Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe /Users/af706/work/Gau-5922.inp -scrdir=/Users/af706/work/ Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5975. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32M-G09RevA.02 11-Jun-2009 26-Nov-2009 ****************************************** ----------------------------------- # amber=hardfirst geom=connectivity ----------------------------------- 1/38=1,56=2,57=2,64=103/1; 2/12=2,17=6,18=5,40=1/2; 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2/1; 4/20=11,24=3/2; 99/5=1,9=1/99; ----------------------------------------------------- WILD-TYPE AEQUOREA VICTORIA GREEN FLUORESCENT PROTEIN ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N-N3-0.184900(PDBName=N,ResName=SER,ResNum=2_A) 0 -21.98511 2.59795 -0.13867 L C-CT-0.056700(PDBName=CA,ResName=SER,ResNum=2_A) 0 -21.91837 2.86273 1.3101 L C-C-0.616300(PDBName=C,ResName=SER,ResNum=2_A) 0 -21.90486 4.35922 1.5795 L O-O--0.572200(PDBName=O,ResName=SER,ResNum=2_A) 0 -21.66519 5.17397 0.686 L C-CT-0.259600(PDBName=CB,ResName=SER,ResNum=2_A) 0 -20.6388 2.23074 1.88654 L O-OH--0.671400(PDBName=OG,ResName=SER,ResNum=2_A) 0 -19.50379 3.00491 1.53626 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=3_A) 0 -22.12298 4.70946 2.83073 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=3_A) 0 -22.03564 6.09561 3.29188 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=3_A) 0 -20.62951 6.69318 3.08613 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=3_A) 0 -20.46767 7.83491 2.63379 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=3_A) 0 -22.36674 6.13181 4.78471 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=3_A) 0 -23.5033 7.01436 5.1152 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=3_A) 0 -23.03534 8.40207 5.527 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=3_A) 0 -23.39982 8.67552 6.97099 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=3_A) 0 -23.27641 7.42144 7.7747 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=4_A) 0 -19.61764 5.91618 3.44365 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=4_A) 0 -18.23572 6.35787 3.33134 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=4_A) 0 -17.79897 6.60236 1.89679 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=4_A) 0 -16.89539 7.39664 1.6531 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=5_A) 0 -18.44741 5.9277 0.94432 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=5_A) 0 -18.20986 6.09921 -0.49539 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=5_A) 0 -18.30961 7.57692 -0.91146 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=5_A) 0 -17.55237 8.06784 -1.75934 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=5_A) 0 -19.23353 5.2129 -1.24842 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=5_A) 0 -19.08065 5.06046 -2.74882 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=5_A) 0 -20.33499 4.45904 -3.39594 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=5_A) 0 -20.88028 5.09522 -4.33619 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=5_A) 0 -20.77651 3.35994 -2.96318 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=6_A) 0 -19.23653 8.29841 -0.29479 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=6_A) 0 -19.49043 9.70408 -0.61641 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=6_A) 0 -18.301 10.60672 -0.3297 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=6_A) 0 -18.13281 11.64577 -0.9605 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=6_A) 0 -20.67746 10.21965 0.19908 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=6_A) 0 -21.9752 9.54272 -0.14732 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=6_A) 0 -23.13398 9.99924 0.71964 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=6_A) 0 -23.13028 11.16671 1.18443 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=6_A) 0 -24.05067 9.17475 0.93818 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=7_A) 0 -17.47006 10.21101 0.63146 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=7_A) 0 -16.25673 10.96871 0.95879 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=7_A) 0 -15.20637 10.97515 -0.15595 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=7_A) 0 -14.2669 11.77495 -0.10747 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=7_A) 0 -15.64209 10.445 2.26106 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=7_A) 0 -16.57202 10.4906 3.48274 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=7_A) 0 -15.97102 9.72758 4.65613 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=7_A) 0 -16.84639 11.9326 3.88514 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=8_A) 0 -15.36389 10.11732 -1.16172 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=8_A) 0 -14.34831 9.9454 -2.2126 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=8_A) 0 -14.79527 10.36872 -3.61374 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=8_A) 0 -14.12924 10.03463 -4.58733 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=8_A) 0 -13.88583 8.48184 -2.25284 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=8_A) 0 -13.17432 8.06081 -1.01371 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=8_A) 0 -11.78663 8.1689 -0.92651 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=8_A) 0 -13.88486 7.60608 0.08091 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=8_A) 0 -11.13357 7.78621 0.22066 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=8_A) 0 -13.25235 7.232 1.22996 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=8_A) 0 -11.87628 7.33825 1.31879 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=9_A) 0 -15.90526 11.09619 -3.7345 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=9_A) 0 -16.37255 11.51119 -5.07195 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=9_A) 0 -15.47729 12.55449 -5.77053 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=9_A) 0 -15.57742 12.74823 -6.97733 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=9_A) 0 -17.79893 12.06793 -4.98412 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=9_A) 0 -17.84376 13.08274 -3.98886 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=9_A) 0 -18.76653 11.03171 -4.47765 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=10_A) 0 -14.6387 13.25251 -5.02467 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=10_A) 0 -13.75412 14.25094 -5.60927 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=10_A) 0 -12.32203 13.97459 -5.20062 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=10_A) 0 -12.00024 12.86287 -4.79325 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=11_A) 0 -11.47661 14.99389 -5.31254 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=11_A) 0 -10.06067 14.90217 -4.94696 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=11_A) 0 -9.91753 15.02145 -3.42998 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=11_A) 0 -10.36308 15.97526 -2.84414 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=11_A) 0 -9.23076 16.0035 -5.65324 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=11_A) 0 -7.78282 15.97616 -5.19959 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=11_A) 0 -9.2947 15.83497 -7.15031 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=12_A) 0 -9.27234 14.0462 -2.80038 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=12_A) 0 -9.07832 14.03743 -1.3568 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=12_A) 0 -7.58124 14.16519 -1.0715 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=12_A) 0 -6.81564 13.387 -1.62209 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=12_A) 0 -9.56716 12.69878 -0.79388 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=12_A) 0 -9.3214 12.62192 0.69818 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=12_A) 0 -11.04921 12.49985 -1.13898 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=13_A) 0 -7.15871 15.0969 -0.20982 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=13_A) 0 -5.73196 15.16416 0.19512 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=13_A) 0 -5.32669 13.95218 1.03209 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=13_A) 0 -6.14632 13.42711 1.7873 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=13_A) 0 -5.62022 16.43813 1.06471 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=13_A) 0 -7.02003 17.01057 1.20522 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=13_A) 0 -7.9977 16.09198 0.49222 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=14_A) 0 -4.07278 13.52788 0.88019 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=14_A) 0 -3.5212 12.38512 1.55856 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=14_A) 0 -2.25798 12.79752 2.30922 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=14_A) 0 -1.462 13.59869 1.80266 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=14_A) 0 -3.13959 11.28521 0.53871 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=14_A) 0 -4.37321 10.83875 -0.26966 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=14_A) 0 -2.46014 10.09031 1.25997 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=14_A) 0 -4.02061 10.00376 -1.48174 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=15_A) 0 -2.0863 12.26477 3.50957 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=15_A) 0 -0.78397 12.3229 4.20528 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=15_A) 0 -0.41743 10.90655 4.5933 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=15_A) 0 -1.30525 10.10042 4.87843 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=15_A) 0 -0.88511 13.16283 5.46078 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=15_A) 0 0.2198 14.19454 5.71454 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=15_A) 0 1.62222 13.56872 5.76909 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=15_A) 0 0.15726 15.29172 4.66818 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=16_A) 0 0.88136 10.62504 4.56019 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=16_A) 0 1.46154 9.33548 4.91821 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=16_A) 0 2.62277 9.62259 5.85811 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=16_A) 0 3.42538 10.53488 5.61076 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=16_A) 0 1.98393 8.58902 3.66759 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=16_A) 0 2.5288 7.20761 4.01749 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=16_A) 0 0.87648 8.5008 2.62232 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=17_A) 0 2.69034 8.87982 6.95951 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=17_A) 0 3.83319 8.94393 7.87247 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=17_A) 0 4.24333 7.51253 8.14966 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=17_A) 0 3.39532 6.65766 8.423 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=17_A) 0 3.43603 9.63151 9.18497 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=17_A) 0 2.93375 11.06734 9.01824 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=17_A) 0 4.0146 12.07111 8.58565 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=17_A) 0 5.22965 11.73773 8.60956 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=17_A) 0 3.64165 13.22104 8.21639 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=18_A) 0 5.54133 7.24433 8.03858 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=18_A) 0 6.09226 5.9463 8.31889 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=18_A) 0 7.22915 6.10943 9.30809 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=18_A) 0 8.07038 7.00385 9.1572 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=18_A) 0 6.63598 5.29424 7.05133 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=18_A) 0 7.23754 3.88203 7.12509 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=18_A) 0 8.70827 3.90862 7.48215 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=18_A) 0 6.51668 2.97893 8.04447 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=19_A) 0 7.22401 5.26259 10.32076 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=19_A) 0 8.37986 5.11027 11.21032 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=19_A) 0 8.83136 3.6799 11.02276 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=19_A) 0 8.03341 2.75359 11.17687 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=19_A) 0 7.95894 5.36163 12.62886 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=19_A) 0 7.83277 6.8769 12.95653 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=19_A) 0 8.72545 7.71543 12.60075 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=19_A) 0 6.83433 7.29391 13.56705 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=20_A) 0 10.10356 3.50338 10.69639 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=20_A) 0 10.61544 2.22271 10.25837 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=20_A) 0 11.89195 1.81552 10.96149 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=20_A) 0 12.65711 2.65439 11.42505 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=21_A) 0 12.11178 0.5132 11.03352 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=21_A) 0 13.34394 -0.03631 11.60566 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=21_A) 0 13.59769 -1.32279 10.88434 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=21_A) 0 12.83281 -2.26812 11.04657 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=21_A) 0 13.14623 -0.28835 13.09619 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=21_A) 0 14.29159 -1.06061 13.7315 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=21_A) 0 15.13332 -1.6354 13.00794 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=21_A) 0 14.42019 -1.11593 14.97108 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=22_A) 0 14.62444 -1.36784 10.05008 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=22_A) 0 14.95685 -2.58449 9.3382 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=22_A) 0 16.34968 -3.01203 9.78293 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=22_A) 0 17.31332 -2.2743 9.57901 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=22_A) 0 14.87165 -2.37031 7.81535 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=22_A) 0 15.43436 -3.54887 7.04359 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=22_A) 0 13.42803 -2.11479 7.41333 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=23_A) 0 16.44063 -4.19786 10.38458 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=23_A) 0 17.70851 -4.726 10.91746 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=23_A) 0 18.37315 -3.71222 11.84476 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=23_A) 0 19.59846 -3.60305 11.85723 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=23_A) 0 18.67933 -5.0557 9.77725 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=23_A) 0 18.53758 -6.48524 9.26134 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=23_A) 0 19.53384 -7.12501 8.89436 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=23_A) 0 17.31034 -6.96903 9.18219 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=24_A) 0 17.57445 -2.95931 12.59149 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=24_A) 0 18.09632 -1.93176 13.49401 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=24_A) 0 18.3654 -0.55995 12.90026 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=24_A) 0 18.65145 0.37134 13.65719 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=25_A) 0 18.32177 -0.44488 11.5716 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=25_A) 0 18.39612 0.84136 10.86849 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=25_A) 0 17.07421 1.60078 10.96966 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=25_A) 0 16.07419 1.20994 10.36444 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=25_A) 0 18.73581 0.64447 9.38511 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=25_A) 0 20.0427 -0.03648 9.14051 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=25_A) 0 20.18515 -1.40967 9.14961 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=25_A) 0 21.26585 0.46476 8.84248 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=25_A) 0 21.44542 -1.72046 8.901 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=25_A) 0 22.11912 -0.6019 8.70332 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=26_A) 0 17.09172 2.68337 11.73112 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=26_A) 0 15.91743 3.48767 12.00426 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=26_A) 0 15.77288 4.56703 10.93542 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=26_A) 0 16.75875 5.14416 10.47057 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=26_A) 0 16.03127 4.12388 13.38694 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=26_A) 0 16.12297 3.12123 14.53522 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=26_A) 0 14.74729 2.7604 15.08133 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=26_A) 0 14.83497 1.82085 16.29993 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=26_A) 0 13.62879 0.90288 16.37445 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=27_A) 0 14.53678 4.80897 10.51734 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=27_A) 0 14.26284 5.80579 9.4884 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=27_A) 0 12.80329 6.25177 9.55164 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=27_A) 0 11.95448 5.54879 10.10245 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=27_A) 0 14.63358 5.29466 8.08594 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=27_A) 0 13.81029 4.10922 7.62124 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=27_A) 0 14.17236 2.82248 7.9745 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=27_A) 0 12.68079 4.2916 6.8193 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=27_A) 0 13.42648 1.71224 7.5532 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=27_A) 0 11.91821 3.18161 6.39087 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=27_A) 0 12.2957 1.89769 6.75296 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=28_A) 0 12.54737 7.45283 9.03202 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=28_A) 0 11.20715 7.98862 8.91969 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=28_A) 0 10.9871 8.51153 7.50712 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=28_A) 0 11.89848 9.01613 6.85606 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=28_A) 0 10.9561 9.09945 9.937 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=28_A) 0 11.14475 8.62061 11.25994 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=29_A) 0 9.76638 8.3385 7.01547 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=29_A) 0 9.36913 8.89604 5.72405 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=29_A) 0 8.04368 9.64308 5.89417 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=29_A) 0 7.14562 9.16728 6.58134 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=29_A) 0 9.22028 7.78915 4.67126 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=29_A) 0 8.71218 8.3331 3.33571 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=29_A) 0 10.53997 7.0587 4.47511 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=30_A) 0 7.94364 10.832 5.30241 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=30_A) 0 6.66408 11.55294 5.2056 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=30_A) 0 6.23474 11.60325 3.75249 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=30_A) 0 7.05423 11.79591 2.85699 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=30_A) 0 6.80413 12.98615 5.75408 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=30_A) 0 7.24326 12.97495 7.10115 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=31_A) 0 4.93432 11.47585 3.52284 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=31_A) 0 4.38724 11.58168 2.19969 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=31_A) 0 3.18329 12.46894 2.1542 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=31_A) 0 2.48335 12.64268 3.1475 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=32_A) 0 2.93074 13.02469 0.97831 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=32_A) 0 1.74213 13.84029 0.7756 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=32_A) 0 1.33719 13.80799 -0.68146 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=32_A) 0 2.15285 13.54545 -1.54373 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=32_A) 0 1.97371 15.28966 1.25403 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=32_A) 0 3.27308 15.92182 0.80178 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=32_A) 0 3.35488 17.39082 1.18911 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=32_A) 0 2.56264 17.81742 2.07346 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=32_A) 0 4.17814 18.13518 0.59726 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=33_A) 0 0.07335 14.08437 -0.94136 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=33_A) 0 -0.45763 14.11469 -2.28226 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=33_A) 0 -1.96985 14.08458 -2.22942 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=33_A) 0 -2.58371 14.70324 -1.36678 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=34_A) 0 -2.58214 13.38046 -3.16788 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=34_A) 0 -4.03166 13.37232 -3.25656 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=34_A) 0 -4.53878 12.17539 -4.04605 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=34_A) 0 -3.80134 11.56056 -4.81037 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=34_A) 0 -4.53344 14.66576 -3.8994 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=34_A) 0 -3.8884 14.99701 -5.22533 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=34_A) 0 -4.34996 16.31958 -5.82888 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=34_A) 0 -4.47832 17.33957 -5.09992 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=34_A) 0 -4.59243 16.31197 -7.05286 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=35_A) 0 -5.80072 11.83366 -3.82435 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=35_A) 0 -6.41933 10.71941 -4.52293 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=35_A) 0 -7.73679 11.13167 -5.12049 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=35_A) 0 -8.42523 11.9636 -4.53843 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=36_A) 0 -8.08439 10.50265 -6.23658 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=36_A) 0 -9.28445 10.76024 -7.04242 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=36_A) 0 -9.83855 9.35056 -7.37316 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=36_A) 0 -9.5648 8.79318 -8.44593 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=36_A) 0 -8.86812 11.52807 -8.3087 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=36_A) 0 -9.9904 12.36446 -8.95434 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=36_A) 0 -11.19072 12.25294 -8.60878 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=36_A) 0 -9.73014 13.19164 -9.88295 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=37_A) 0 -10.57051 8.77459 -6.41504 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=37_A) 0 -11.06799 7.39087 -6.50129 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=37_A) 0 -12.02781 7.19104 -7.66843 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=37_A) 0 -12.19299 6.0758 -8.15052 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=37_A) 0 -11.73477 6.95246 -5.17149 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=38_A) 0 -12.6149 8.27266 -8.16169 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=38_A) 0 -13.44383 8.20178 -9.36153 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=38_A) 0 -12.67662 7.60351 -10.52059 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=38_A) 0 -13.25979 6.88738 -11.3316 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=38_A) 0 -13.98497 9.57289 -9.73522 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=38_A) 0 -14.84005 10.05545 -8.69105 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=38_A) 0 -14.87194 9.48507 -10.99625 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=39_A) 0 -11.36994 7.86639 -10.57637 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=39_A) 0 -10.48769 7.34128 -11.60433 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=39_A) 0 -9.50587 6.31013 -11.07377 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=39_A) 0 -8.6628 5.82361 -11.81769 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=39_A) 0 -9.7577 8.50637 -12.31709 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=39_A) 0 -10.75089 9.55263 -12.72857 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=39_A) 0 -11.0446 10.63085 -11.91214 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=39_A) 0 -11.47233 9.41443 -13.91862 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=39_A) 0 -12.02578 11.55544 -12.27581 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=39_A) 0 -12.42366 10.32741 -14.28995 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=39_A) 0 -12.70579 11.38328 -13.47026 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=39_A) 0 -13.67196 12.26635 -13.86156 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=40_A) 0 -9.62027 5.95021 -9.80064 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=40_A) 0 -8.72037 4.9642 -9.22124 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=40_A) 0 -7.29776 5.48602 -9.16004 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=40_A) 0 -6.33254 4.73569 -9.23302 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=41_A) 0 -7.14984 6.78863 -9.01132 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=41_A) 0 -5.8482 7.38047 -9.25125 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=41_A) 0 -5.29247 8.13663 -8.04729 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=41_A) 0 -6.00371 8.84724 -7.35388 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=41_A) 0 -5.94846 8.2383 -10.50028 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=41_A) 0 -5.17291 9.46659 -10.45737 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=41_A) 0 -4.98757 10.04506 -11.84788 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=41_A) 0 -5.26206 11.51221 -11.81889 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=41_A) 0 -6.621 11.87388 -11.40651 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=42_A) 0 -3.99701 7.97007 -7.83264 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=42_A) 0 -3.29274 8.45256 -6.6605 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=42_A) 0 -2.01154 9.12647 -7.13014 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=42_A) 0 -1.34713 8.62559 -8.02293 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=42_A) 0 -2.87132 7.25474 -5.76712 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=42_A) 0 -3.8339 6.65784 -4.75043 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=42_A) 0 -3.41945 5.26962 -4.39299 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=42_A) 0 -3.88005 7.51403 -3.53633 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=43_A) 0 -1.66558 10.24846 -6.50497 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=43_A) 0 -0.40172 10.91887 -6.76543 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=43_A) 0 0.20646 11.24892 -5.41109 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=43_A) 0 -0.39707 11.95581 -4.61594 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=43_A) 0 -0.60809 12.19236 -7.59259 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=43_A) 0 -1.59488 13.01314 -6.97651 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=43_A) 0 -1.24123 11.90843 -8.89166 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=44_A) 0 1.40582 10.73184 -5.15855 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=44_A) 0 2.05681 10.85956 -3.87054 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=44_A) 0 3.57678 11.09786 -4.02675 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=44_A) 0 4.20992 10.59333 -4.95522 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=44_A) 0 1.82564 9.57298 -3.05708 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=44_A) 0 0.40393 9.33929 -2.5238 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=44_A) 0 0.22611 7.92431 -2.00711 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=44_A) 0 0.08206 10.31596 -1.43799 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=45_A) 0 4.11973 11.89896 -3.12525 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=45_A) 0 5.56525 12.10863 -3.01238 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=45_A) 0 5.97986 11.79541 -1.58072 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=45_A) 0 5.38493 12.27135 -0.62065 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=45_A) 0 5.94728 13.56182 -3.34416 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=45_A) 0 7.42755 13.82308 -3.11224 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=45_A) 0 7.85264 15.21506 -3.56407 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=45_A) 0 9.26449 15.50667 -3.1268 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=45_A) 0 9.6069 16.98608 -3.27458 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=46_A) 0 7.06565 11.05038 -1.45467 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=46_A) 0 7.58716 10.60136 -0.19639 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=46_A) 0 9.00659 11.09915 -0.04731 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=46_A) 0 9.79108 11.0495 -1.01196 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=46_A) 0 7.6347 9.07901 -0.18669 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=46_A) 0 6.28423 8.44691 -0.40951 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=46_A) 0 5.368 8.35243 0.61929 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=46_A) 0 5.9291 7.99534 -1.65424 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=46_A) 0 4.08588 7.80498 0.37846 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=46_A) 0 4.65738 7.44661 -1.88613 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=46_A) 0 3.76131 7.36798 -0.87427 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=47_A) 0 9.31662 11.53679 1.15637 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=47_A) 0 10.65875 11.96935 1.51521 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=47_A) 0 11.15271 11.2224 2.73402 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=47_A) 0 10.4791 11.14284 3.74698 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=47_A) 0 10.65227 13.49349 1.79481 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=47_A) 0 10.19333 14.2544 0.55661 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=47_A) 0 12.05791 13.9807 2.28057 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=47_A) 0 9.76972 15.66735 0.84994 L N-N--0.415700(PDBName=N,ResName=CYS,ResNum=48_A) 0 12.36163 10.68437 2.64493 L C-CT-0.021300(PDBName=CA,ResName=CYS,ResNum=48_A) 0 13.0204 10.14653 3.82223 L C-C-0.597300(PDBName=C,ResName=CYS,ResNum=48_A) 0 13.60473 11.30839 4.58869 L O-O--0.567900(PDBName=O,ResName=CYS,ResNum=48_A) 0 14.59787 11.90121 4.15908 L C-CT--0.123100(PDBName=CB,ResName=CYS,ResNum=48_A) 0 14.13032 9.17277 3.44792 L S-SH--0.311900(PDBName=SG,ResName=CYS,ResNum=48_A) 0 14.91397 8.46658 4.9107 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=49_A) 0 12.98502 11.63787 5.71394 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=49_A) 0 13.37933 12.80103 6.49068 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=49_A) 0 14.60242 12.53101 7.38495 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=49_A) 0 15.14834 13.46145 8.00375 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=49_A) 0 12.19512 13.31672 7.32155 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=49_A) 0 11.76864 12.31584 8.24728 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=49_A) 0 10.97148 13.58692 6.43653 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=50_A) 0 15.05496 11.28629 7.46288 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=50_A) 0 16.1929 10.9973 8.3385 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=50_A) 0 17.50717 10.89684 7.5968 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=50_A) 0 18.54542 10.63078 8.21414 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=50_A) 0 15.95804 9.71104 9.1592 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=50_A) 0 15.38997 8.68187 8.32694 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=50_A) 0 14.96415 9.96323 10.26581 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=51_A) 0 17.48595 11.10239 6.29131 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=51_A) 0 18.65733 10.91509 5.45745 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=51_A) 0 18.43453 9.92934 4.33001 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=51_A) 0 17.40069 9.95994 3.64203 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=52_A) 0 19.41154 9.06174 4.11018 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=52_A) 0 19.28935 8.05105 3.07875 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=52_A) 0 18.37474 6.94168 3.55574 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=52_A) 0 18.43514 6.51041 4.7006 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=52_A) 0 20.64896 7.49322 2.65462 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=52_A) 0 21.33035 8.36772 1.60285 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=52_A) 0 20.82504 8.04615 0.17268 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=52_A) 0 20.65877 9.29819 -0.6807 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=52_A) 0 20.33184 8.91891 -2.10091 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=53_A) 0 17.47705 6.53088 2.67684 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=53_A) 0 16.59805 5.41472 2.96697 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=53_A) 0 17.4471 4.14665 2.97263 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=53_A) 0 18.16959 3.88728 2.01465 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=53_A) 0 15.49886 5.32861 1.91296 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=53_A) 0 14.33329 4.41008 2.27831 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=53_A) 0 13.56124 4.94587 3.47779 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=53_A) 0 13.41051 4.20206 1.06638 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=54_A) 0 17.40471 3.37565 4.05226 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=54_A) 0 18.25582 2.17109 4.16726 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=54_A) 0 17.75168 0.91525 3.43641 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=54_A) 0 18.45271 -0.11362 3.41093 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=54_A) 0 18.31123 1.94658 5.67345 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=54_A) 0 17.02296 2.51421 6.19101 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=54_A) 0 16.65839 3.63196 5.2953 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=55_A) 0 16.56241 0.99126 2.84536 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=55_A) 0 16.05159 -0.07063 1.94855 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=55_A) 0 15.65739 0.55763 0.60522 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=55_A) 0 15.47883 1.76688 0.54436 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=55_A) 0 14.83894 -0.7816 2.56473 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=55_A) 0 15.23276 -1.5166 3.86391 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=55_A) 0 13.71314 0.20562 2.82421 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=56_A) 0 15.51111 -0.22163 -0.46813 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=56_A) 0 15.10428 0.36445 -1.75016 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=56_A) 0 13.68361 0.91802 -1.72038 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=56_A) 0 12.79174 0.26481 -1.18727 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=56_A) 0 15.21501 -0.80763 -2.71261 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=56_A) 0 16.22487 -1.71786 -2.05583 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=56_A) 0 15.78333 -1.6673 -0.60093 L N-N--0.415700(PDBName=N,ResName=TRP,ResNum=57_A) 0 13.49273 2.1149 -2.27566 L C-CT--0.027500(PDBName=CA,ResName=TRP,ResNum=57_A) 0 12.15285 2.71772 -2.37314 L C-C-0.597300(PDBName=C,ResName=TRP,ResNum=57_A) 0 11.05958 1.76456 -2.89832 L O-O--0.567900(PDBName=O,ResName=TRP,ResNum=57_A) 0 9.97498 1.77717 -2.32535 L C-CT--0.005000(PDBName=CB,ResName=TRP,ResNum=57_A) 0 12.178 3.96647 -3.21983 L C-C*--0.141500(PDBName=CG,ResName=TRP,ResNum=57_A) 0 12.73691 5.13963 -2.5011 L C-CW--0.163800(PDBName=CD1,ResName=TRP,ResNum=57_A) 0 13.97669 5.69103 -2.68759 L C-CB-0.124300(PDBName=CD2,ResName=TRP,ResNum=57_A) 0 12.08893 5.92724 -1.49246 L N-NA--0.341800(PDBName=NE1,ResName=TRP,ResNum=57_A) 0 14.1225 6.7858 -1.87512 L C-CN-0.138000(PDBName=CE2,ResName=TRP,ResNum=57_A) 0 12.99706 6.93502 -1.10291 L C-CA--0.238700(PDBName=CE3,ResName=TRP,ResNum=57_A) 0 10.84541 5.85293 -0.83347 L C-CA--0.260100(PDBName=CZ2,ResName=TRP,ResNum=57_A) 0 12.69467 7.87571 -0.12646 L C-CA--0.197200(PDBName=CZ3,ResName=TRP,ResNum=57_A) 0 10.53967 6.79476 0.13195 L C-CA--0.113400(PDBName=CH2,ResName=TRP,ResNum=57_A) 0 11.46728 7.79805 0.47854 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=58_A) 0 11.29368 0.965 -3.94598 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=58_A) 0 10.23174 0.05782 -4.4179 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=58_A) 0 9.7099 -0.91655 -3.3594 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=58_A) 0 8.53299 -1.26927 -3.42888 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=58_A) 0 10.90322 -0.69896 -5.57126 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=58_A) 0 11.97012 0.21314 -6.05903 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=58_A) 0 12.47941 0.84986 -4.81709 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=59_A) 0 10.52149 -1.33438 -2.37756 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=59_A) 0 10.05837 -2.30193 -1.38815 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=59_A) 0 9.02308 -1.74022 -0.44854 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=59_A) 0 8.37597 -2.50435 0.24978 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=59_A) 0 11.19754 -2.88133 -0.52161 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=59_A) 0 11.75663 -1.84943 0.30305 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=59_A) 0 12.31014 -3.39918 -1.38072 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=60_A) 0 8.88651 -0.41349 -0.43925 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=60_A) 0 7.94272 0.29285 0.42909 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=60_A) 0 6.6716 0.79428 -0.25926 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=60_A) 0 5.78395 1.29815 0.41573 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=60_A) 0 8.64799 1.47233 1.11151 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=60_A) 0 9.78379 1.1044 2.07513 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=60_A) 0 10.37981 2.36354 2.71772 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=60_A) 0 9.34624 0.13001 3.15832 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=61_A) 0 6.57242 0.63911 -1.5711 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=61_A) 0 5.40381 1.12638 -2.32289 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=61_A) 0 4.08484 0.62973 -1.73615 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=61_A) 0 3.18994 1.42824 -1.42911 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=61_A) 0 5.49271 0.72657 -3.81063 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=61_A) 0 4.14858 0.91271 -4.54953 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=61_A) 0 6.58216 1.54219 -4.48877 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=62_A) 0 3.98895 -0.68782 -1.54601 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=62_A) 0 2.75176 -1.26726 -1.02771 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=62_A) 0 2.39086 -0.82712 0.37644 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=62_A) 0 1.20784 -0.73117 0.69222 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=62_A) 0 2.77098 -2.80825 -1.05086 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=62_A) 0 3.92112 -3.29899 -0.32546 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=62_A) 0 2.91704 -3.32515 -2.46923 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=63_A) 0 3.39157 -0.56865 1.22681 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=63_A) 0 3.18419 -0.08828 2.58579 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=63_A) 0 2.63905 1.34116 2.60197 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=63_A) 0 1.67977 1.62338 3.30966 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=63_A) 0 4.51372 -0.16795 3.3575 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=63_A) 0 4.86932 -1.5441 3.52396 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=63_A) 0 4.3932 0.37418 4.76306 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=64_A) 0 3.25742 2.22557 1.81351 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=64_A) 0 2.82319 3.61752 1.68734 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=64_A) 0 1.42343 3.70092 1.10073 L H-H 483 0. 0. 0. 0. O-O--0.567900(PDBName=O,ResName=PHE,ResNum=64_A) 0 0.63162 4.57314 1.45908 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=64_A) 0 3.74166 4.40095 0.76215 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=64_A) 0 5.14207 4.61684 1.29221 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=64_A) 0 5.38767 4.80254 2.64788 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=64_A) 0 6.20336 4.62963 0.41654 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=64_A) 0 6.68603 5.00547 3.12167 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=64_A) 0 7.50262 4.83961 0.87653 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=64_A) 0 7.73637 5.02015 2.24435 L C-CC(PDBName=C1,ResName=CSY,ResNum=66_A) 0 -0.54798 1.56479 -1.03485 H N-NB(PDBName=N2,ResName=CSY,ResNum=66_A) 0 -0.33946 0.68113 -1.94653 H C-CC(PDBName=CA2,ResName=CSY,ResNum=66_A) 0 -0.92158 -0.55268 -1.54895 H C-CC(PDBName=C2,ResName=CSY,ResNum=66_A) 0 -1.50894 -0.27192 -0.2716 H O-O(PDBName=O2,ResName=CSY,ResNum=66_A) 0 -2.12682 -1.12788 0.41664 H N-N*(PDBName=N3,ResName=CSY,ResNum=66_A) 0 -1.26093 1.05541 0.02921 H C-CT(PDBName=CA3,ResName=CSY,ResNum=66_A) 0 -1.43103 1.36652 1.33021 H C-C(PDBName=C3,ResName=CSY,ResNum=66_A) 0 -2.57416 2.22664 1.52257 H O-O(PDBName=O3,ResName=CSY,ResNum=66_A) 0 -3.07264 2.26659 2.78248 H C-CT(PDBName=CA1,ResName=CSY,ResNum=66_A) 0 0.06542 2.87708 -1.00015 H N-N(PDBName=N1,ResName=CSY,ResNum=66_A) 0 1.24875 2.84496 -0.05624 H C-CT(PDBName=CB1,ResName=CSY,ResNum=66_A) 0 0.57153 3.44166 -2.2694 H O-OH(PDBName=OG2,ResName=CSY,ResNum=66_A) 0 -0.66882 3.67321 -2.98171 H C-CM(PDBName=CB2,ResName=CSY,ResNum=66_A) 0 -0.94447 -1.76462 -2.20492 H C-CA(PDBName=CG,ResName=CSY,ResNum=66_A) 0 -0.38862 -2.10509 -3.45458 H C-CA(PDBName=CD1,ResName=CSY,ResNum=66_A) 0 0.34191 -1.23508 -4.33929 H C-CM(PDBName=CD2,ResName=CSY,ResNum=66_A) 0 -0.54343 -3.42561 -3.91765 H C-CA(PDBName=CE1,ResName=CSY,ResNum=66_A) 0 0.86342 -1.68367 -5.58634 H C-CM(PDBName=CE2,ResName=CSY,ResNum=66_A) 0 -0.05053 -3.88844 -5.1177 H C-C(PDBName=CZ,ResName=CSY,ResNum=66_A) 0 0.63289 -3.05824 -5.9437 H O-OH(PDBName=OH,ResName=CSY,ResNum=66_A) 0 1.13908 -3.47959 -7.1458 H N-N--0.415700(PDBName=N,ResName=VAL,ResNum=68_A) 0 -3.38851 2.83718 0.54658 L H-H1 480 0. 0. 0. 0. C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=68_A) 0 -4.56893 3.63367 0.72888 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=68_A) 0 -5.49743 3.11091 -0.33264 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=68_A) 0 -5.89774 3.83877 -1.22369 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=68_A) 0 -4.21149 5.13681 0.63349 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=68_A) 0 -3.39091 5.55654 1.87073 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=68_A) 0 -3.46587 5.43801 -0.61601 L N-N--0.415700(PDBName=N,ResName=GLN,ResNum=69_A) 0 -5.82879 1.81427 -0.22933 L C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=69_A) 0 -6.66004 1.13475 -1.22715 L C-C-0.597300(PDBName=C,ResName=GLN,ResNum=69_A) 0 -8.11356 1.60769 -1.24909 L O-O--0.567900(PDBName=O,ResName=GLN,ResNum=69_A) 0 -8.88265 1.22343 -2.13731 L C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=69_A) 0 -6.56966 -0.3764 -1.06229 L C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=69_A) 0 -5.18771 -0.88745 -1.43198 L C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=69_A) 0 -4.90016 -2.3267 -0.98051 L O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=69_A) 0 -5.21028 -2.70601 0.13238 L N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=69_A) 0 -4.2985 -3.10264 -1.8555 L N-N--0.415700(PDBName=N,ResName=CYS,ResNum=70_A) 0 -8.46848 2.46042 -0.29427 L C-CT-0.021300(PDBName=CA,ResName=CYS,ResNum=70_A) 0 -9.71409 3.23114 -0.38614 L C-C-0.597300(PDBName=C,ResName=CYS,ResNum=70_A) 0 -9.79372 4.12485 -1.62923 L O-O--0.567900(PDBName=O,ResName=CYS,ResNum=70_A) 0 -10.88136 4.6098 -1.96865 L C-CT--0.123100(PDBName=CB,ResName=CYS,ResNum=70_A) 0 -9.92397 4.04587 0.88002 L S-SH--0.311900(PDBName=SG,ResName=CYS,ResNum=70_A) 0 -8.50312 5.06797 1.36867 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=71_A) 0 -8.65775 4.3725 -2.30216 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=71_A) 0 -8.67867 5.13862 -3.54377 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=71_A) 0 -8.90452 4.32115 -4.79163 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=71_A) 0 -8.86367 4.85695 -5.87528 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=71_A) 0 -7.45467 6.04493 -3.64134 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=71_A) 0 -7.53238 7.19201 -2.68645 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=71_A) 0 -8.44632 8.21067 -2.90114 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=71_A) 0 -6.77347 7.20587 -1.52495 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=71_A) 0 -8.55272 9.26828 -2.01938 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=71_A) 0 -6.87487 8.26455 -0.62964 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=71_A) 0 -7.75947 9.29237 -0.87401 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=72_A) 0 -9.2171 3.04282 -4.63917 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=72_A) 0 -9.47919 2.18714 -5.78083 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=72_A) 0 -10.74428 2.63287 -6.48972 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=72_A) 0 -11.69247 3.10262 -5.84798 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=72_A) 0 -9.6498 0.73269 -5.33537 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=72_A) 0 -8.50736 0.27429 -4.60076 L N-N--0.347900(PDBName=N,ResName=ARG,ResNum=73_A) 0 -10.7491 2.49367 -7.81223 L C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=73_A) 0 -11.98341 2.60375 -8.58015 L C-C-0.734100(PDBName=C,ResName=ARG,ResNum=73_A) 0 -12.72334 1.26373 -8.53615 L O-O--0.589400(PDBName=O,ResName=ARG,ResNum=73_A) 0 -12.23701 0.27508 -9.05079 L C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=73_A) 0 -11.68909 2.96431 -10.01782 L C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=73_A) 0 -12.94564 3.22586 -10.84334 L C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=73_A) 0 -12.63603 3.88034 -12.15846 L N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=73_A) 0 -12.24603 2.8686 -13.11571 L C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=73_A) 0 -13.11597 2.17021 -13.85043 L N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=73_A) 0 -14.42053 2.38023 -13.75431 L N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=73_A) 0 -12.66911 1.25857 -14.68913 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=74_A) 0 -13.9058 1.27357 -7.93729 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=74_A) 0 -14.86309 0.18669 -8.02282 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=74_A) 0 -15.91432 0.61779 -9.05734 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=74_A) 0 -16.59976 1.63662 -8.8753 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=74_A) 0 -15.52302 -0.09979 -6.66035 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=74_A) 0 -14.68741 -1.00618 -5.78478 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=74_A) 0 -13.51984 -0.53685 -5.17525 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=74_A) 0 -15.04889 -2.33498 -5.56162 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=74_A) 0 -12.75273 -1.35007 -4.38665 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=74_A) 0 -14.25903 -3.16801 -4.78353 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=74_A) 0 -13.12267 -2.66045 -4.19015 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=74_A) 0 -12.34854 -3.44602 -3.40566 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=75_A) 0 -16.02863 -0.11462 -10.15304 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=75_A) 0 -17.07329 0.19118 -11.1508 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=75_A) 0 -18.42969 0.05545 -10.48406 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=75_A) 0 -18.52 -0.66071 -9.48247 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=75_A) 0 -16.88001 -0.89483 -12.20467 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=75_A) 0 -15.47415 -1.34607 -12.01717 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=75_A) 0 -15.21335 -1.27716 -10.5491 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=76_A) 0 -19.44511 0.72611 -11.01677 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=76_A) 0 -20.7715 0.75149 -10.41157 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=76_A) 0 -21.29387 -0.61818 -10.0379 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=76_A) 0 -21.91984 -0.74466 -9.0107 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=76_A) 0 -21.79051 1.42978 -11.32977 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=76_A) 0 -21.54254 2.93088 -11.49438 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=76_A) 0 -20.79528 3.51083 -10.66932 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=76_A) 0 -22.0522 3.60646 -12.43199 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=77_A) 0 -21.05496 -1.63316 -10.85881 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=77_A) 0 -21.62375 -2.965 -10.60177 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=77_A) 0 -20.90784 -3.72165 -9.47906 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=77_A) 0 -21.33168 -4.78564 -9.0764 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=77_A) 0 -21.68573 -3.81904 -11.87699 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=77_A) 0 -20.36838 -4.25171 -12.41785 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=77_A) 0 -19.56168 -3.43014 -13.17903 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=77_A) 0 -19.7321 -5.44656 -12.35628 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=77_A) 0 -18.46814 -4.08953 -13.52257 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=77_A) 0 -18.54963 -5.3183 -13.04231 L N-N--0.415700(PDBName=N,ResName=MET,ResNum=78_A) 0 -19.81013 -3.16736 -8.98907 L C-CT--0.023700(PDBName=CA,ResName=MET,ResNum=78_A) 0 -19.0895 -3.76546 -7.86602 L C-C-0.597300(PDBName=C,ResName=MET,ResNum=78_A) 0 -19.08964 -2.92299 -6.59139 L O-O--0.567900(PDBName=O,ResName=MET,ResNum=78_A) 0 -18.35173 -3.22839 -5.65949 L C-CT-0.034200(PDBName=CB,ResName=MET,ResNum=78_A) 0 -17.63429 -4.00124 -8.31285 L C-CT-0.001800(PDBName=CG,ResName=MET,ResNum=78_A) 0 -17.47866 -5.10579 -9.33811 L S-S--0.273700(PDBName=SD,ResName=MET,ResNum=78_A) 0 -15.77357 -5.47968 -9.74867 L C-CT--0.053600(PDBName=CE,ResName=MET,ResNum=78_A) 0 -15.08762 -5.90365 -8.13329 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=79_A) 0 -19.88388 -1.85279 -6.52102 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=79_A) 0 -19.75669 -0.92455 -5.40748 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=79_A) 0 -20.14153 -1.52346 -4.05966 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=79_A) 0 -19.65933 -1.04363 -3.03384 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=79_A) 0 -20.43492 0.44736 -5.69206 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=79_A) 0 -19.49484 1.36511 -6.55875 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=79_A) 0 -19.92495 2.80439 -6.58531 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=79_A) 0 -19.32589 3.56451 -7.74961 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=79_A) 0 -17.88182 3.84869 -7.58744 L N-N--0.347900(PDBName=N,ResName=ARG,ResNum=80_A) 0 -20.97288 -2.5777 -4.04663 L C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=80_A) 0 -21.26656 -3.28456 -2.79638 L C-C-0.734100(PDBName=C,ResName=ARG,ResNum=80_A) 0 -20.07987 -4.05412 -2.2311 L O-O--0.589400(PDBName=O,ResName=ARG,ResNum=80_A) 0 -20.17255 -4.57248 -1.1334 L C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=80_A) 0 -22.44893 -4.25339 -2.99123 L C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=80_A) 0 -23.75693 -3.51638 -3.17772 L C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=80_A) 0 -24.86651 -4.32074 -3.90142 L N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=80_A) 0 -25.10562 -3.79533 -5.25302 L C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=80_A) 0 -25.5407 -4.50119 -6.2951 L N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=80_A) 0 -25.82381 -5.79935 -6.18386 L N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=80_A) 0 -25.70774 -3.88974 -7.46671 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=81_A) 0 -18.96512 -4.11401 -2.95894 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=81_A) 0 -17.8047 -4.89977 -2.54376 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=81_A) 0 -16.60994 -4.04835 -2.12193 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=81_A) 0 -15.50006 -4.57819 -1.9635 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=81_A) 0 -17.40542 -5.86476 -3.67399 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=81_A) 0 -18.49013 -6.84029 -4.00336 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=81_A) 0 -19.40783 -6.62474 -5.01278 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=81_A) 0 -18.86713 -7.98 -3.38491 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=81_A) 0 -20.26729 -7.63166 -5.03641 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=81_A) 0 -19.96818 -8.46096 -4.05019 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=82_A) 0 -16.82996 -2.74884 -1.93032 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=82_A) 0 -15.74674 -1.83606 -1.55341 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=82_A) 0 -15.71655 -1.68932 -0.01716 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=82_A) 0 -16.34377 -0.78312 0.55379 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=82_A) 0 -15.93527 -0.50844 -2.28353 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=82_A) 0 -14.79515 0.46852 -2.06644 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=82_A) 0 -13.87133 0.19806 -1.22796 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=82_A) 0 -14.7687 1.52925 -2.71617 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=83_A) 0 -14.99233 -2.604 0.63006 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=83_A) 0 -14.77932 -2.59559 2.08977 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=83_A) 0 -14.11352 -1.30782 2.5155 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=83_A) 0 -14.50603 -0.69814 3.52085 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=83_A) 0 -13.86775 -3.75084 2.50566 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=83_A) 0 -13.31145 -3.60929 3.8929 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=83_A) 0 -14.01844 -4.06974 4.98114 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=83_A) 0 -12.08762 -2.9853 4.10147 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=83_A) 0 -13.50357 -3.94018 6.26735 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=83_A) 0 -11.58823 -2.81819 5.38164 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=83_A) 0 -12.29345 -3.30608 6.4638 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=84_A) 0 -13.10883 -0.9123 1.7318 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=84_A) 0 -12.16626 0.13848 2.10431 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=84_A) 0 -12.85501 1.46187 2.35695 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=84_A) 0 -12.63802 2.09145 3.40027 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=84_A) 0 -11.1229 0.33334 1.0334 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=84_A) 0 -10.35205 -0.90741 0.69573 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=84_A) 0 -9.34702 -1.3654 1.53575 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=84_A) 0 -10.59792 -1.58555 -0.48644 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=84_A) 0 -8.59221 -2.50451 1.20216 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=84_A) 0 -9.84837 -2.75045 -0.83087 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=84_A) 0 -8.86706 -3.20272 0.02268 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=85_A) 0 -13.68918 1.89333 1.41806 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=85_A) 0 -14.453 3.134 1.62563 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=85_A) 0 -15.58788 2.97774 2.66196 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=85_A) 0 -15.92582 3.94532 3.35137 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=85_A) 0 -15.04223 3.6288 0.30367 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=85_A) 0 -14.01718 4.02562 -0.74399 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=85_A) 0 -14.72222 4.62279 -1.96453 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=85_A) 0 -13.81023 4.81925 -3.14998 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=85_A) 0 -13.10375 3.51999 -3.48739 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=86_A) 0 -16.18401 1.79617 2.78226 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=86_A) 0 -17.31113 1.63498 3.70484 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=86_A) 0 -16.87057 1.80694 5.16731 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=86_A) 0 -17.67178 2.20491 6.01968 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=86_A) 0 -17.97827 0.28386 3.52318 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=86_A) 0 -17.19607 -0.72102 4.13204 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=87_A) 0 -15.5953 1.53721 5.44202 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=87_A) 0 -15.00687 1.71657 6.76701 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=87_A) 0 -14.7266 3.20014 7.13939 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=87_A) 0 -14.42061 3.51831 8.30326 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=87_A) 0 -13.71244 0.86462 6.86551 L N-N--0.415700(PDBName=N,ResName=MET,ResNum=88_A) 0 -14.86146 4.09898 6.17289 L C-CT--0.023700(PDBName=CA,ResName=MET,ResNum=88_A) 0 -14.60782 5.5284 6.37241 L C-C-0.597300(PDBName=C,ResName=MET,ResNum=88_A) 0 -15.85827 6.24098 6.87402 L O-O--0.567900(PDBName=O,ResName=MET,ResNum=88_A) 0 -16.96971 5.78803 6.58574 L C-CT-0.034200(PDBName=CB,ResName=MET,ResNum=88_A) 0 -14.1249 6.16339 5.0614 L C-CT-0.001800(PDBName=CG,ResName=MET,ResNum=88_A) 0 -12.83342 5.53918 4.55383 L S-S--0.273700(PDBName=SD,ResName=MET,ResNum=88_A) 0 -11.43509 5.85353 5.68854 L C-CT--0.053600(PDBName=CE,ResName=MET,ResNum=88_A) 0 -10.20026 4.63079 5.03998 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=89_A) 0 -15.70597 7.36959 7.57929 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=89_A) 0 -14.41778 8.03075 7.86481 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=89_A) 0 -13.57309 7.49391 9.02106 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=89_A) 0 -12.40227 7.85948 9.13845 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=89_A) 0 -14.85584 9.45566 8.22838 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=89_A) 0 -16.16814 9.24521 8.90114 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=89_A) 0 -16.84943 8.17008 8.08312 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=90_A) 0 -14.12837 6.65322 9.87255 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=90_A) 0 -13.37525 6.14502 11.03914 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=90_A) 0 -12.14379 5.31115 10.70625 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=90_A) 0 -11.18166 5.24514 11.49691 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=90_A) 0 -14.28989 5.3187 11.90258 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=90_A) 0 -15.55911 6.06838 12.24748 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=90_A) 0 -16.76595 5.53558 11.45892 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=90_A) 0 -16.77089 5.54463 10.16928 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=90_A) 0 -17.69926 5.06071 12.15546 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=91_A) 0 -12.16318 4.69858 9.53379 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=91_A) 0 -10.98755 4.02457 9.00376 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=91_A) 0 -10.83072 2.53842 9.26029 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=91_A) 0 -11.73037 1.84265 9.72352 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=92_A) 0 -9.64812 2.04492 8.90858 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=92_A) 0 -9.30911 0.65317 9.10126 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=92_A) 0 -7.85382 0.52438 9.49759 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=92_A) 0 -7.04194 1.39417 9.21419 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=92_A) 0 -9.60037 -0.1972 7.86241 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=92_A) 0 -9.00403 0.28222 6.54059 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=92_A) 0 -7.64671 0.06955 6.21144 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=92_A) 0 -9.80855 0.93519 5.61398 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=92_A) 0 -7.13658 0.48265 5.00489 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=92_A) 0 -9.29643 1.35556 4.4152 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=92_A) 0 -7.96214 1.13517 4.11196 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=92_A) 0 -7.46941 1.55956 2.89662 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=93_A) 0 -7.5672 -0.54918 10.21043 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=93_A) 0 -6.21567 -0.96952 10.51022 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=93_A) 0 -5.78346 -1.92432 9.39868 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=93_A) 0 -6.53155 -2.82638 9.05019 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=93_A) 0 -6.1601 -1.71248 11.85227 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=93_A) 0 -4.78093 -2.26563 12.0868 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=93_A) 0 -6.55619 -0.77454 12.98265 L N-N--0.415700(PDBName=N,ResName=GLN,ResNum=94_A) 0 -4.60438 -1.70481 8.83532 L C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=94_A) 0 -4.05172 -2.55442 7.77594 L C-C-0.597300(PDBName=C,ResName=GLN,ResNum=94_A) 0 -2.75277 -3.12577 8.32386 L O-O--0.567900(PDBName=O,ResName=GLN,ResNum=94_A) 0 -1.83701 -2.3757 8.70647 L C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=94_A) 0 -3.81812 -1.76237 6.47997 L C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=94_A) 0 -3.08539 -2.54229 5.38506 L C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=94_A) 0 -3.29005 -1.9892 3.98126 L O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=94_A) 0 -4.42323 -1.78076 3.53437 L N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=94_A) 0 -2.19057 -1.69751 3.30473 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=95_A) 0 -2.71251 -4.45195 8.39959 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=95_A) 0 -1.57445 -5.17775 8.92329 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=95_A) 0 -1.04099 -6.09271 7.83301 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=95_A) 0 -1.7991 -6.72684 7.14034 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=95_A) 0 -1.97849 -6.006 10.15058 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=95_A) 0 -2.57132 -5.19666 11.28702 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=95_A) 0 -3.24122 -6.0553 12.3546 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=95_A) 0 -4.42063 -6.47192 12.16852 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=95_A) 0 -2.5849 -6.28431 13.38836 L N-N--0.347900(PDBName=N,ResName=ARG,ResNum=96_A) 0 0.27946 -6.16151 7.70882 L C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=96_A) 0 0.92308 -7.03671 6.78216 L C-C-0.734100(PDBName=C,ResName=ARG,ResNum=96_A) 0 2.15901 -7.69372 7.39909 L O-O--0.589400(PDBName=O,ResName=ARG,ResNum=96_A) 0 2.84577 -7.12669 8.28471 L C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=96_A) 0 1.39917 -6.27124 5.55333 L C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=96_A) 0 0.32225 -5.70765 4.62601 L C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=96_A) 0 0.74242 -5.8246 3.18504 L N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=96_A) 0 -0.16876 -5.30821 2.19112 L C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=96_A) 0 -0.21318 -4.0442 1.76564 L N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=96_A) 0 0.57555 -3.11736 2.26718 L N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=96_A) 0 -1.05079 -3.70699 0.80993 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=97_A) 0 2.42464 -8.89387 6.90589 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=97_A) 0 3.78073 -9.41872 6.82913 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=97_A) 0 4.13607 -9.56246 5.3596 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=97_A) 0 3.35575 -10.08995 4.58403 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=97_A) 0 3.87281 -10.76612 7.52299 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=97_A) 0 3.44144 -10.63417 8.87509 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=97_A) 0 5.31743 -11.22555 7.61655 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=98_A) 0 5.31517 -9.07887 4.97464 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=98_A) 0 5.80632 -9.17479 3.61012 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=98_A) 0 7.07606 -10.01986 3.67529 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=98_A) 0 8.04691 -9.62833 4.33184 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=98_A) 0 6.1413 -7.79258 3.0372 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=98_A) 0 4.89882 -6.89348 3.03116 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=98_A) 0 6.70321 -7.931 1.61418 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=98_A) 0 5.19182 -5.40796 2.89389 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=99_A) 0 7.03812 -11.17833 3.05471 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=99_A) 0 8.16399 -12.11227 3.08053 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=99_A) 0 8.97384 -11.95797 1.78113 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=99_A) 0 8.48788 -12.24947 0.69669 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=99_A) 0 7.62168 -13.53809 3.17439 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=99_A) 0 6.94363 -13.85815 4.46588 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=99_A) 0 7.67524 -14.25284 5.57465 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=99_A) 0 5.54355 -13.84031 4.55819 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=99_A) 0 7.03506 -14.58317 6.76353 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=99_A) 0 4.90646 -14.17978 5.7471 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=99_A) 0 5.65111 -14.55445 6.84188 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=100_A) 0 10.20613 -11.46346 1.87291 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=100_A) 0 11.06506 -11.40339 0.70939 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=100_A) 0 11.72537 -12.75133 0.55471 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=100_A) 0 12.44971 -13.19063 1.4651 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=100_A) 0 12.10902 -10.28522 0.85114 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=100_A) 0 11.49268 -8.91017 0.85619 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=100_A) 0 11.0349 -8.35103 2.03974 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=100_A) 0 11.28438 -8.23961 -0.33925 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=100_A) 0 10.41912 -7.09162 2.03964 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=100_A) 0 10.671 -6.97548 -0.35367 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=100_A) 0 10.23608 -6.4214 0.83801 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=101_A) 0 11.48531 -13.40504 -0.57798 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=101_A) 0 11.98818 -14.75765 -0.80559 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=101_A) 0 13.50535 -14.77445 -0.62403 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=101_A) 0 14.19575 -13.92919 -1.18446 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=101_A) 0 11.60926 -15.25988 -2.18041 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=101_A) 0 12.14577 -16.6749 -2.4843 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=101_A) 0 11.44959 -17.33136 -3.63867 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=101_A) 0 12.0409 -18.71109 -3.9275 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=101_A) 0 13.5388 -18.73893 -3.69002 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=102_A) 0 13.99291 -15.77326 0.12203 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=102_A) 0 15.42562 -15.95401 0.44023 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=102_A) 0 16.03099 -14.77683 1.21011 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=102_A) 0 17.25044 -14.56837 1.19337 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=102_A) 0 16.26601 -16.18803 -0.82745 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=102_A) 0 15.78844 -17.34424 -1.66114 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=102_A) 0 15.4372 -18.40765 -1.09642 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=102_A) 0 15.73808 -17.26626 -2.91506 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=103_A) 0 15.19437 -13.99917 1.88545 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=103_A) 0 15.66924 -12.83987 2.62763 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=103_A) 0 14.72685 -12.55883 3.79601 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=103_A) 0 13.99301 -13.45773 4.23694 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=103_A) 0 15.8141 -11.64477 1.68315 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=103_A) 0 16.97507 -10.73456 2.04627 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=103_A) 0 17.298 -10.57975 3.25588 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=103_A) 0 17.56846 -10.10261 1.16698 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=104_A) 0 14.7551 -11.3355 4.31931 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=104_A) 0 14.04338 -11.02819 5.53274 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=104_A) 0 12.60174 -10.68961 5.27513 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=104_A) 0 12.09212 -10.89988 4.19536 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=105_A) 0 11.94767 -10.1702 6.29598 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=105_A) 0 10.56054 -9.80937 6.19292 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=105_A) 0 10.28189 -8.46445 6.82884 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=105_A) 0 10.98379 -8.03866 7.74769 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=105_A) 0 9.66512 -10.90792 6.80448 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=105_A) 0 9.89574 -11.11112 8.31356 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=105_A) 0 9.35884 -10.38284 9.13607 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=105_A) 0 10.71439 -12.10902 8.66794 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=106_A) 0 9.24485 -7.80112 6.32828 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=106_A) 0 8.69113 -6.62048 6.95814 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=106_A) 0 7.3982 -7.00455 7.66822 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=106_A) 0 6.59737 -7.77238 7.13534 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=106_A) 0 8.31248 -5.52996 5.93961 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=106_A) 0 9.41057 -4.88258 5.11559 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=106_A) 0 10.74486 -4.88859 5.51749 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=106_A) 0 9.09056 -4.24254 3.91529 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=106_A) 0 11.73441 -4.27109 4.72973 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=106_A) 0 10.04054 -3.65466 3.14652 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=106_A) 0 11.37274 -3.66543 3.54838 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=106_A) 0 12.30725 -3.03761 2.76284 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=107_A) 0 7.1754 -6.43897 8.84428 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=107_A) 0 5.86067 -6.4877 9.48222 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=107_A) 0 5.38372 -5.06792 9.65921 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=107_A) 0 6.12355 -4.22044 10.15333 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=107_A) 0 5.90043 -7.2266 10.81798 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=107_A) 0 6.024 -8.7466 10.67056 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=107_A) 0 6.16598 -9.48016 12.05885 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=107_A) 0 7.14819 -10.68693 12.03115 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=107_A) 0 7.68333 -11.07797 13.43034 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=108_A) 0 4.16252 -4.78481 9.21033 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=108_A) 0 3.65356 -3.42952 9.25723 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=108_A) 0 2.2861 -3.38062 9.9229 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=108_A) 0 1.48865 -4.32455 9.82932 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=108_A) 0 3.54846 -2.82676 7.83691 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=108_A) 0 2.6501 -3.60792 7.0459 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=108_A) 0 4.87832 -2.89925 7.07582 L N-N--0.347900(PDBName=N,ResName=ARG,ResNum=109_A) 0 2.0294 -2.26311 10.58011 L C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=109_A) 0 0.706 -1.95912 11.08218 L C-C-0.734100(PDBName=C,ResName=ARG,ResNum=109_A) 0 0.42456 -0.50087 10.77526 L O-O--0.589400(PDBName=O,ResName=ARG,ResNum=109_A) 0 1.23296 0.36889 11.07775 L C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=109_A) 0 0.65238 -2.2354 12.56753 L C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=109_A) 0 -0.68986 -1.97873 13.17482 L C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=109_A) 0 -0.71083 -2.0564 14.69197 L N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=109_A) 0 -1.80241 -1.2329 15.16512 L C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=109_A) 0 -3.03841 -1.63651 15.29733 L N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=109_A) 0 -3.34549 -2.91104 15.10033 L N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=109_A) 0 -3.97761 -0.7642 15.68316 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=110_A) 0 -0.72484 -0.24824 10.17017 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=110_A) 0 -1.09497 1.06964 9.71831 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=110_A) 0 -2.5653 1.36838 10.049 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=110_A) 0 -3.38511 0.46696 10.12358 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=110_A) 0 -0.85127 1.1877 8.22885 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=111_A) 0 -2.8541 2.62989 10.35194 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=111_A) 0 -4.22365 3.10244 10.45601 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=111_A) 0 -4.41993 4.03621 9.28823 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=111_A) 0 -3.60784 4.93788 9.03136 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=111_A) 0 -4.50265 3.79377 11.79714 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=111_A) 0 -4.40547 2.81656 12.96233 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=111_A) 0 -4.78156 3.39089 14.32246 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=111_A) 0 -5.2776 4.53172 14.39864 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=111_A) 0 -4.54746 2.67102 15.32468 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=112_A) 0 -5.5091 3.79783 8.5733 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=112_A) 0 -5.86946 4.58763 7.43689 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=112_A) 0 -7.22985 5.17731 7.80355 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=112_A) 0 -8.19526 4.43445 7.95204 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=112_A) 0 -5.98595 3.742 6.16244 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=112_A) 0 -6.38651 4.61954 5.0188 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=112_A) 0 -4.68185 3.01943 5.81949 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=113_A) 0 -7.29942 6.49473 7.9686 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=113_A) 0 -8.54884 7.11679 8.42248 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=113_A) 0 -8.56226 8.59013 8.07214 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=113_A) 0 -7.52513 9.17329 7.79102 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=113_A) 0 -8.72491 6.90616 9.93555 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=113_A) 0 -7.76351 7.70554 10.80033 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=113_A) 0 -7.85837 7.26005 12.25835 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=113_A) 0 -6.68215 7.75236 13.06759 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=113_A) 0 -5.55589 6.76464 13.03232 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=114_A) 0 -9.73962 9.19727 8.04856 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=114_A) 0 -9.78951 10.64669 7.88235 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=114_A) 0 -9.39428 11.37232 9.17562 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=114_A) 0 -9.84629 11.02469 10.26258 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=114_A) 0 -11.17766 11.09269 7.4489 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=114_A) 0 -11.4078 10.95241 5.99065 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=114_A) 0 -11.10742 11.99289 5.13807 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=114_A) 0 -11.89654 9.77338 5.4561 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=114_A) 0 -11.30211 11.87992 3.7986 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=114_A) 0 -12.09988 9.64792 4.10156 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=114_A) 0 -11.82801 10.69031 3.26575 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=115_A) 0 -8.5305 12.3648 9.03729 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=115_A) 0 -8.23341 13.29888 10.11546 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=115_A) 0 -8.57861 14.66676 9.54464 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=115_A) 0 -7.88917 15.1894 8.69654 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=115_A) 0 -6.7701 13.16747 10.56244 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=115_A) 0 -6.46809 11.79556 11.14973 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=115_A) 0 -5.00499 11.56767 11.48722 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=115_A) 0 -4.21303 12.5379 11.47292 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=115_A) 0 -4.66279 10.39696 11.74121 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=116_A) 0 -9.72492 15.19896 9.95824 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=116_A) 0 -10.33562 16.3093 9.247 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=116_A) 0 -10.7395 15.87217 7.86098 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=116_A) 0 -11.35795 14.81791 7.71551 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=117_A) 0 -10.34466 16.64848 6.85365 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=117_A) 0 -10.63692 16.37978 5.44777 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=117_A) 0 -9.54794 15.595 4.74147 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=117_A) 0 -9.6432 15.35772 3.53025 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=117_A) 0 -10.80498 17.68794 4.67956 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=117_A) 0 -9.62639 18.64298 4.86008 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=117_A) 0 -8.4427 18.21066 4.79952 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=117_A) 0 -9.79094 19.86497 5.07247 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=118_A) 0 -8.51992 15.20536 5.48606 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=118_A) 0 -7.38959 14.50582 4.90114 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=118_A) 0 -7.45153 13.01729 5.24803 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=118_A) 0 -7.7428 12.63392 6.38769 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=118_A) 0 -6.09803 15.14509 5.39999 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=118_A) 0 -6.02701 16.48224 4.90176 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=118_A) 0 -4.85596 14.46456 4.81022 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=119_A) 0 -7.22016 12.19829 4.23395 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=119_A) 0 -7.0423 10.76228 4.41763 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=119_A) 0 -5.5825 10.52555 4.81257 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=119_A) 0 -4.67194 10.87437 4.05936 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=119_A) 0 -7.4029 10.02451 3.13298 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=119_A) 0 -7.55881 8.48946 3.17341 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=119_A) 0 -6.16179 7.83579 3.16032 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=119_A) 0 -8.37632 8.04386 4.36825 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=120_A) 0 -5.38407 9.95376 6.00429 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=120_A) 0 -4.08903 9.76332 6.59672 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=120_A) 0 -3.7667 8.2748 6.76485 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=120_A) 0 -4.55909 7.50894 7.28847 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=120_A) 0 -3.98751 10.47221 7.98219 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=120_A) 0 -2.59039 10.33268 8.58297 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=120_A) 0 -4.37225 11.9363 7.86695 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=121_A) 0 -2.56605 7.90837 6.3471 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=121_A) 0 -2.02259 6.56489 6.47086 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=121_A) 0 -0.8083 6.63965 7.41187 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=121_A) 0 0.23854 7.11868 7.0073 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=121_A) 0 -1.57936 6.07492 5.09059 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=121_A) 0 -1.02761 4.62716 5.08367 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=121_A) 0 -0.36087 4.20336 4.1158 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=121_A) 0 -1.30658 3.88785 6.1096 L N-N--0.347900(PDBName=N,ResName=ARG,ResNum=122_A) 0 -0.96708 6.21071 8.6594 L C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=122_A) 0 0.13098 6.22574 9.63722 L C-C-0.734100(PDBName=C,ResName=ARG,ResNum=122_A) 0 0.59979 4.81073 9.86382 L O-O--0.589400(PDBName=O,ResName=ARG,ResNum=122_A) 0 -0.1824 3.96553 10.26539 L C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=122_A) 0 -0.31871 6.84066 10.96324 L C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=122_A) 0 -0.89092 8.24836 10.85984 L C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=122_A) 0 -1.27341 8.88808 12.23037 L N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=122_A) 0 -1.68531 10.27905 12.104 L C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=122_A) 0 -0.85365 11.28618 11.89104 L N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=122_A) 0 0.46526 11.07977 11.82032 L N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=122_A) 0 -1.33459 12.51932 11.76748 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=123_A) 0 1.88414 4.56602 9.59507 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=123_A) 0 2.44487 3.23215 9.54377 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=123_A) 0 3.60749 3.08322 10.51502 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=123_A) 0 4.41437 3.9916 10.64989 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=123_A) 0 3.01384 2.97804 8.16578 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=123_A) 0 2.04038 3.36227 7.04723 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=123_A) 0 3.44375 1.51278 8.01143 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=123_A) 0 2.73096 4.01619 5.93324 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=124_A) 0 3.68369 1.93064 11.16704 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=124_A) 0 4.92275 1.471 11.80521 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=124_A) 0 5.42132 0.27057 11.03876 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=124_A) 0 4.62164 -0.61006 10.69086 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=124_A) 0 4.64808 1.04692 13.24316 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=124_A) 0 4.02921 2.10911 14.13449 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=124_A) 0 3.74336 1.53641 15.52001 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=124_A) 0 2.93847 0.56169 15.60602 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=124_A) 0 4.36976 2.02464 16.49768 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=125_A) 0 6.7317 0.19039 10.80141 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=125_A) 0 7.30627 -0.91657 10.04964 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=125_A) 0 8.53571 -1.45627 10.77452 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=125_A) 0 9.38888 -0.69242 11.19903 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=125_A) 0 7.67858 -0.50553 8.6335 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=125_A) 0 8.36136 -1.51512 7.71704 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=125_A) 0 8.05395 -1.21235 6.23813 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=125_A) 0 9.89354 -1.59132 7.93257 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=126_A) 0 8.59523 -2.77536 10.93993 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=126_A) 0 9.7685 -3.42363 11.45117 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=126_A) 0 10.20548 -4.5165 10.48315 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=126_A) 0 9.41061 -5.38922 10.11345 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=126_A) 0 9.47807 -4.00026 12.84503 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=126_A) 0 10.6466 -4.81245 13.46536 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=126_A) 0 11.85745 -3.9196 13.77348 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=126_A) 0 13.12938 -4.72127 14.17094 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=126_A) 0 14.33806 -4.47765 13.25957 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=127_A) 0 11.46573 -4.47826 10.0825 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=127_A) 0 12.0401 -5.49658 9.23464 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=127_A) 0 13.13884 -6.23567 9.98274 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=127_A) 0 13.9109 -5.62502 10.6907 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=128_A) 0 13.2046 -7.55494 9.81113 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=128_A) 0 14.21304 -8.38264 10.48108 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=128_A) 0 14.76646 -9.45267 9.56641 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=128_A) 0 14.13595 -9.84007 8.58856 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=128_A) 0 13.61397 -9.06341 11.72341 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=128_A) 0 12.54113 -10.08023 11.32139 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=128_A) 0 13.06124 -8.03956 12.67496 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=128_A) 0 11.98224 -10.86691 12.46347 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=129_A) 0 15.95603 -9.94062 9.90632 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=129_A) 0 16.58509 -11.07776 9.23294 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=129_A) 0 16.96886 -10.83871 7.78892 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=129_A) 0 17.05853 -11.76908 6.99068 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=129_A) 0 15.72936 -12.34752 9.39993 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=129_A) 0 15.60928 -12.76956 10.86414 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=129_A) 0 16.53349 -12.46463 11.65711 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=129_A) 0 14.62276 -13.39567 11.3089 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=130_A) 0 17.21964 -9.58335 7.44077 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=130_A) 0 17.73277 -9.27154 6.1288 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=130_A) 0 19.22036 -9.55793 6.0129 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=130_A) 0 19.97179 -9.37241 6.96765 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=130_A) 0 17.43447 -7.83605 5.74818 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=130_A) 0 15.99591 -7.62101 5.4048 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=130_A) 0 15.52945 -7.84328 4.1063 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=130_A) 0 15.10041 -7.26318 6.38131 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=130_A) 0 14.19305 -7.68192 3.81157 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=130_A) 0 13.75561 -7.09306 6.08442 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=130_A) 0 13.3089 -7.29823 4.79691 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=131_A) 0 19.59683 -10.04465 4.8494 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=131_A) 0 20.98419 -10.32484 4.49916 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=131_A) 0 21.67029 -8.99906 4.19278 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=131_A) 0 21.11185 -8.15785 3.47416 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=131_A) 0 21.03254 -11.22665 3.26572 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=131_A) 0 20.51553 -12.63691 3.51364 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=131_A) 0 20.46759 -13.46583 2.24298 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=131_A) 0 19.98739 -14.8878 2.54263 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=131_A) 0 19.67295 -15.66742 1.30305 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=132_A) 0 22.879 -8.80459 4.71887 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=132_A) 0 23.51615 -7.48895 4.61402 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=132_A) 0 23.86529 -7.08985 3.17677 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=132_A) 0 23.92271 -5.91341 2.88666 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=132_A) 0 24.72186 -7.35039 5.5702 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=132_A) 0 24.37573 -7.05794 7.05121 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=132_A) 0 23.48524 -5.81623 7.35002 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=132_A) 0 23.684 -4.73016 6.73071 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=132_A) 0 22.59877 -5.9027 8.2782 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=133_A) 0 24.08101 -8.04821 2.27209 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=133_A) 0 24.22786 -7.76363 0.8307 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=133_A) 0 23.20552 -8.54486 0.0006 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=133_A) 0 23.47698 -8.96822 -1.1244 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=133_A) 0 25.64334 -8.08579 0.32267 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=133_A) 0 25.89948 -7.56076 -1.09599 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=133_A) 0 25.564 -6.38919 -1.38461 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=133_A) 0 26.4342 -8.25432 -1.99684 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=134_A) 0 22.02107 -8.73914 0.56956 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=134_A) 0 20.90175 -9.24021 -0.18932 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=134_A) 0 20.38161 -8.15957 -1.11804 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=134_A) 0 20.92665 -7.04733 -1.18925 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=135_A) 0 19.31363 -8.47466 -1.84585 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=135_A) 0 18.73555 -7.52858 -2.79834 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=135_A) 0 18.19345 -6.26427 -2.14581 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=135_A) 0 18.14571 -5.22058 -2.78713 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=135_A) 0 17.59787 -8.18267 -3.61064 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=135_A) 0 18.08779 -9.2573 -4.56533 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=135_A) 0 17.43218 -10.3036 -4.77361 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=135_A) 0 19.22821 -9.00979 -5.16658 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=136_A) 0 17.77312 -6.36593 -0.88443 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=136_A) 0 17.18998 -5.24228 -0.17506 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=136_A) 0 18.29588 -4.3668 0.44046 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=136_A) 0 18.44432 -3.21973 0.06816 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=136_A) 0 16.18441 -5.74546 0.87669 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=136_A) 0 14.95084 -6.35421 0.18392 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=136_A) 0 15.74725 -4.61298 1.78487 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=136_A) 0 15.07063 -7.83242 -0.17139 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=137_A) 0 19.07374 -4.88297 1.37074 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=137_A) 0 20.04258 -4.00365 2.06171 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=137_A) 0 21.23367 -3.64737 1.17736 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=137_A) 0 21.92108 -2.6489 1.41605 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=137_A) 0 20.50207 -4.61506 3.38326 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=137_A) 0 19.47337 -4.62773 4.50791 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=137_A) 0 20.02376 -5.38581 5.6936 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=137_A) 0 19.06623 -3.2359 4.92155 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=138_A) 0 21.43768 -4.43541 0.13324 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=138_A) 0 22.44478 -4.1645 -0.87271 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=138_A) 0 21.97444 -3.32426 -2.03495 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=138_A) 0 22.73155 -3.13274 -2.96357 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=139_A) 0 20.71583 -2.86943 -2.01559 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=139_A) 0 20.18738 -1.92841 -3.02137 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=139_A) 0 20.40966 -2.45138 -4.42665 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=139_A) 0 21.0188 -1.80111 -5.27728 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=139_A) 0 20.77443 -0.48549 -2.84199 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=139_A) 0 20.30634 0.18725 -1.59126 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=139_A) 0 18.98382 0.48453 -1.35802 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=139_A) 0 20.97808 0.57408 -0.4793 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=139_A) 0 18.85741 1.02713 -0.16132 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=139_A) 0 20.05224 1.08851 0.39669 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=140_A) 0 19.87776 -3.63716 -4.67698 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=140_A) 0 20.03204 -4.29578 -5.94853 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=140_A) 0 18.7522 -4.26112 -6.77831 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=140_A) 0 18.7405 -4.76124 -7.88792 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=140_A) 0 20.46973 -5.74202 -5.73299 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=140_A) 0 21.73773 -5.89471 -4.89868 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=140_A) 0 22.2256 -7.3388 -4.99192 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=140_A) 0 23.38493 -7.64047 -4.03919 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=140_A) 0 24.41271 -6.58599 -4.08572 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=141_A) 0 17.68594 -3.64867 -6.24745 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=141_A) 0 16.44216 -3.51049 -6.98047 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=141_A) 0 16.45869 -2.35034 -7.93492 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=141_A) 0 16.91231 -1.24534 -7.59301 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=141_A) 0 15.28147 -3.23374 -6.02125 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=141_A) 0 14.85649 -4.20911 -4.92802 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=141_A) 0 13.3297 -4.06435 -4.73399 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=141_A) 0 15.2332 -5.59628 -5.20751 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=142_A) 0 15.87981 -2.56631 -9.10515 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=142_A) 0 15.69331 -1.50237 -10.07914 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=142_A) 0 14.58808 -0.55884 -9.61627 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=142_A) 0 13.69274 -0.95169 -8.87486 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=142_A) 0 15.3749 -2.08952 -11.44301 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=142_A) 0 16.47904 -3.01483 -11.94896 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=142_A) 0 16.24052 -3.4939 -13.34919 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=142_A) 0 15.06122 -3.73839 -13.71425 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=142_A) 0 17.24358 -3.6465 -14.09056 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=143_A) 0 14.69913 0.69377 -10.04102 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=143_A) 0 13.71488 1.72975 -9.75312 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=143_A) 0 12.61245 1.69544 -10.79566 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=143_A) 0 12.56637 2.52028 -11.7262 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=143_A) 0 14.38523 3.09464 -9.75995 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=143_A) 0 13.56982 4.14619 -9.08633 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=143_A) 0 13.34407 4.08943 -7.72153 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=143_A) 0 13.00494 5.19712 -9.80557 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=143_A) 0 12.62822 5.05836 -7.08864 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=143_A) 0 12.25158 6.16941 -9.15764 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=143_A) 0 12.07731 6.08992 -7.81113 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=143_A) 0 11.35564 7.06375 -7.15155 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=144_A) 0 11.74067 0.70755 -10.63173 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=144_A) 0 10.63037 0.46128 -11.53486 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=144_A) 0 9.63657 -0.457 -10.822 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=144_A) 0 9.86499 -0.82112 -9.67433 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=144_A) 0 11.09218 -0.08992 -12.90512 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=144_A) 0 11.92176 -1.36771 -12.8115 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=144_A) 0 11.72398 -2.21148 -11.93566 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=144_A) 0 12.86907 -1.51693 -13.74579 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=145_A) 0 8.52604 -0.77835 -11.46726 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=145_A) 0 7.45704 -1.48483 -10.7864 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=145_A) 0 6.52752 -2.16555 -11.77437 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=145_A) 0 6.1201 -1.5603 -12.75408 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=145_A) 0 6.66363 -0.52367 -9.8757 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=145_A) 0 6.23254 -1.16221 -8.57974 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=145_A) 0 7.06181 -1.16748 -7.48693 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=145_A) 0 4.98656 -1.76491 -8.45379 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=145_A) 0 6.69634 -1.76982 -6.29553 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=145_A) 0 4.59598 -2.35825 -7.2717 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=145_A) 0 5.4509 -2.35707 -6.18767 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=145_A) 0 5.06807 -2.94163 -5.03435 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=146_A) 0 6.20828 -3.42052 -11.50713 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=146_A) 0 5.35321 -4.21439 -12.36236 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=146_A) 0 3.8802 -4.02893 -11.98714 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=146_A) 0 3.55319 -3.55541 -10.9064 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=146_A) 0 5.73855 -5.68388 -12.29441 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=146_A) 0 7.10297 -5.96507 -12.92351 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=146_A) 0 7.31857 -5.6752 -14.0922 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=146_A) 0 8.02392 -6.52442 -12.14397 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=147_A) 0 3.0101 -4.38189 -12.92386 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=147_A) 0 1.58964 -4.43331 -12.67793 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=147_A) 0 1.20884 -5.67854 -11.88315 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=147_A) 0 1.69225 -6.77051 -12.17078 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=147_A) 0 0.84789 -4.45535 -14.01945 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=147_A) 0 -0.52942 -4.57653 -13.78894 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=148_A) 0 0.30399 -5.54005 -10.91227 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=148_A) 0 -0.09709 -6.68402 -10.09301 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=148_A) 0 -1.58506 -6.74316 -9.8499 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=148_A) 0 -2.23161 -5.7101 -9.82035 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=148_A) 0 0.60128 -6.64559 -8.72743 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=148_A) 0 2.0904 -6.73128 -8.80701 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=148_A) 0 2.89819 -5.61352 -8.81622 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=148_A) 0 2.91938 -7.79725 -8.89996 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=148_A) 0 4.16205 -5.99322 -8.90496 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=148_A) 0 4.20192 -7.31138 -8.95959 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=149_A) 0 -2.10636 -7.96057 -9.67088 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=149_A) 0 -3.46301 -8.18053 -9.14983 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=149_A) 0 -3.45066 -8.48787 -7.64159 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=149_A) 0 -2.76031 -9.38645 -7.19672 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=149_A) 0 -4.13978 -9.3463 -9.85786 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=149_A) 0 -4.44977 -9.04192 -11.31286 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=149_A) 0 -4.53787 -9.95339 -12.14095 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=149_A) 0 -4.64894 -7.77478 -11.62211 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=150_A) 0 -4.23597 -7.72659 -6.88992 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=150_A) 0 -4.34372 -7.83793 -5.44181 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=150_A) 0 -5.60634 -8.63553 -5.13991 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=150_A) 0 -6.69746 -8.15375 -5.40936 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=150_A) 0 -4.44793 -6.43789 -4.86925 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=150_A) 0 -4.75007 -6.43524 -3.40738 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=150_A) 0 -3.1551 -5.68198 -5.13837 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=151_A) 0 -5.46211 -9.84898 -4.6027 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=151_A) 0 -6.61697 -10.71938 -4.36597 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=151_A) 0 -7.23688 -10.49297 -2.97985 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=151_A) 0 -6.55714 -10.54036 -1.94164 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=151_A) 0 -6.24225 -12.17912 -4.60521 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=151_A) 0 -5.93956 -12.46375 -6.06611 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=151_A) 0 -6.92329 -12.89461 -6.9342 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=151_A) 0 -4.67515 -12.26694 -6.58421 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=151_A) 0 -6.65412 -13.1318 -8.28936 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=151_A) 0 -4.39951 -12.51051 -7.94589 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=151_A) 0 -5.39492 -12.93668 -8.78019 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=151_A) 0 -5.1024 -13.16977 -10.11699 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=152_A) 0 -8.52722 -10.21286 -2.97777 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=152_A) 0 -9.26269 -9.85449 -1.77046 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=152_A) 0 -10.31981 -10.90774 -1.4666 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=152_A) 0 -11.09645 -11.26792 -2.34642 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=152_A) 0 -9.95792 -8.49627 -2.0038 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=152_A) 0 -8.9029 -7.41501 -2.33218 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=152_A) 0 -10.80357 -8.08589 -0.79125 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=152_A) 0 -9.46783 -6.0547 -2.49013 L N-N--0.415700(PDBName=N,ResName=MET,ResNum=153_A) 0 -10.35743 -11.36897 -0.21584 L C-CT--0.023700(PDBName=CA,ResName=MET,ResNum=153_A) 0 -11.43381 -12.22108 0.28625 L C-C-0.597300(PDBName=C,ResName=MET,ResNum=153_A) 0 -11.95034 -11.69335 1.63074 L O-O--0.567900(PDBName=O,ResName=MET,ResNum=153_A) 0 -11.21263 -11.09521 2.40759 L C-CT-0.034200(PDBName=CB,ResName=MET,ResNum=153_A) 0 -10.93118 -13.65488 0.47185 L C-CT-0.001800(PDBName=CG,ResName=MET,ResNum=153_A) 0 -10.1443 -14.1971 -0.70958 L S-S--0.273700(PDBName=SD,ResName=MET,ResNum=153_A) 0 -9.39265 -15.83671 -0.40438 L C-CT--0.053600(PDBName=CE,ResName=MET,ResNum=153_A) 0 -8.99418 -15.80296 1.25171 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=154_A) 0 -13.22884 -11.93164 1.90097 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=154_A) 0 -13.80829 -11.58525 3.18673 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=154_A) 0 -13.30195 -12.54069 4.24767 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=154_A) 0 -13.06563 -13.71772 3.97467 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=154_A) 0 -15.34161 -11.67044 3.12184 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=155_A) 0 -13.17666 -12.02314 5.46168 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=155_A) 0 -12.98819 -12.84166 6.63452 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=155_A) 0 -14.03499 -12.41504 7.622 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=155_A) 0 -13.76403 -11.6247 8.52793 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=155_A) 0 -11.60499 -12.63717 7.20095 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=155_A) 0 -11.2619 -13.6423 8.25579 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=155_A) 0 -12.15741 -14.38563 8.70643 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=155_A) 0 -10.10886 -13.7489 8.70582 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=156_A) 0 -15.25279 -12.91372 7.42484 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=156_A) 0 -16.39027 -12.41763 8.20943 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=156_A) 0 -16.19377 -12.69458 9.69393 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=156_A) 0 -16.60257 -11.90159 10.55349 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=156_A) 0 -17.71855 -13.03398 7.73611 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=156_A) 0 -18.87454 -12.6165 8.62923 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=156_A) 0 -20.25978 -12.81666 8.02176 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=156_A) 0 -21.33639 -12.40556 9.016 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=156_A) 0 -21.23561 -10.93265 9.33252 L N-N--0.415700(PDBName=N,ResName=GLN,ResNum=157_A) 0 -15.59017 -13.83532 9.99587 L C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=157_A) 0 -15.42217 -14.25527 11.38306 L C-C-0.597300(PDBName=C,ResName=GLN,ResNum=157_A) 0 -14.55124 -13.27235 12.13683 L O-O--0.567900(PDBName=O,ResName=GLN,ResNum=157_A) 0 -14.69415 -13.14632 13.32922 L C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=157_A) 0 -14.83853 -15.67272 11.471 L C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=157_A) 0 -15.811 -16.76446 10.98796 L C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=157_A) 0 -17.21857 -16.5759 11.49301 L O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=157_A) 0 -18.14302 -16.33703 10.70283 L N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=157_A) 0 -17.39939 -16.6616 12.81765 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=158_A) 0 -13.68608 -12.55359 11.42668 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=158_A) 0 -12.81989 -11.56152 12.04009 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=158_A) 0 -13.16386 -10.1275 11.6765 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=158_A) 0 -12.34767 -9.23892 11.86231 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=158_A) 0 -11.36902 -11.86611 11.69477 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=158_A) 0 -10.89157 -13.16356 12.27728 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=158_A) 0 -9.42386 -13.36736 12.00452 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=158_A) 0 -8.71634 -14.04689 13.14842 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=158_A) 0 -7.87956 -15.16956 12.67313 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=159_A) 0 -14.37165 -9.91451 11.15064 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=159_A) 0 -14.91416 -8.58867 10.87343 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=159_A) 0 -14.05669 -7.79439 9.88809 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=159_A) 0 -13.95318 -6.59694 10.00832 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=159_A) 0 -15.08604 -7.83626 12.19547 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=159_A) 0 -15.83656 -6.54264 12.05118 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=159_A) 0 -15.46517 -5.52997 12.66853 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=159_A) 0 -16.90156 -6.54949 11.25242 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=160_A) 0 -13.42751 -8.47201 8.91509 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=160_A) 0 -12.62983 -7.76378 7.9403 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=160_A) 0 -12.36547 -8.49002 6.64877 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=160_A) 0 -13.11523 -9.38159 6.25957 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=161_A) 0 -11.28495 -8.09734 5.98232 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=161_A) 0 -10.83478 -8.77456 4.78487 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=161_A) 0 -9.42188 -9.27695 4.93031 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=161_A) 0 -8.64011 -8.77565 5.75129 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=161_A) 0 -10.93907 -7.87037 3.53485 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=161_A) 0 -10.1011 -6.58677 3.67922 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=161_A) 0 -12.4154 -7.528 3.26369 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=161_A) 0 -10.04719 -5.72381 2.43357 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=162_A) 0 -9.13414 -10.30457 4.1384 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=162_A) 0 -7.79722 -10.88927 3.96334 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=162_A) 0 -7.40219 -10.67122 2.53106 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=162_A) 0 -8.22067 -10.8098 1.6061 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=162_A) 0 -7.81648 -12.4001 4.21416 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=162_A) 0 -7.97229 -12.79372 5.63546 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=162_A) 0 -8.18101 -14.3128 5.78281 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=162_A) 0 -7.08231 -15.13686 5.12006 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=162_A) 0 -5.70173 -14.80058 5.61635 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=163_A) 0 -6.1461 -10.29464 2.32426 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=163_A) 0 -5.66398 -9.86616 1.04017 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=163_A) 0 -4.28832 -10.5469 0.85921 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=163_A) 0 -3.50152 -10.62503 1.81392 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=163_A) 0 -5.57232 -8.31965 0.99708 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=163_A) 0 -5.03232 -7.83074 -0.30324 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=163_A) 0 -6.94388 -7.69402 1.28464 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=164_A) 0 -4.06642 -11.10089 -0.32555 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=164_A) 0 -2.80529 -11.76002 -0.66268 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=164_A) 0 -2.40002 -11.46696 -2.10288 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=164_A) 0 -3.22313 -11.40145 -3.02868 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=164_A) 0 -2.86542 -13.2668 -0.40588 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=164_A) 0 -1.56886 -14.01102 -0.84684 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=164_A) 0 -1.5488 -14.66574 -1.89954 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=164_A) 0 -0.46251 -13.85149 -0.06949 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=165_A) 0 -1.10817 -11.24684 -2.26752 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=165_A) 0 -0.50713 -11.04312 -3.57364 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=165_A) 0 1.00632 -11.11365 -3.41117 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=165_A) 0 1.50668 -11.07617 -2.29598 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=165_A) 0 -0.87467 -9.70748 -4.20286 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=165_A) 0 -0.61868 -8.51712 -3.33627 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=165_A) 0 -1.52884 -8.16164 -2.33366 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=165_A) 0 0.51836 -7.73583 -3.50777 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=165_A) 0 -1.31466 -7.06025 -1.53807 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=165_A) 0 0.74228 -6.63706 -2.7107 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=165_A) 0 -0.18463 -6.2899 -1.71918 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=166_A) 0 1.69374 -11.19141 -4.5348 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=166_A) 0 3.146 -11.35843 -4.55462 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=166_A) 0 3.79812 -10.38457 -5.526 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=166_A) 0 3.64379 -10.48326 -6.7547 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=166_A) 0 3.47374 -12.81824 -4.89534 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=166_A) 0 4.94259 -13.20776 -4.68792 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=166_A) 0 5.24071 -14.59716 -5.26709 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=166_A) 0 4.2786 -15.65485 -4.80225 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=166_A) 0 4.61109 -17.04979 -5.2177 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=167_A) 0 4.49216 -9.39356 -4.96733 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=167_A) 0 5.12802 -8.38992 -5.77644 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=167_A) 0 6.39065 -9.01016 -6.38969 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=167_A) 0 7.12715 -9.72459 -5.71545 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=167_A) 0 5.49517 -7.15142 -4.95537 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=167_A) 0 4.23375 -6.4776 -4.35277 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=167_A) 0 6.31659 -6.18321 -5.81512 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=167_A) 0 3.20513 -5.95541 -5.40495 L N-N--0.347900(PDBName=N,ResName=ARG,ResNum=168_A) 0 6.56461 -8.73193 -7.66549 L C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=168_A) 0 7.75113 -9.04536 -8.43 L C-C-0.734100(PDBName=C,ResName=ARG,ResNum=168_A) 0 8.59476 -7.78368 -8.57626 L O-O--0.589400(PDBName=O,ResName=ARG,ResNum=168_A) 0 8.22319 -6.8451 -9.29661 L C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=168_A) 0 7.33692 -9.58539 -9.78661 L C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=168_A) 0 6.48335 -10.85553 -9.70063 L C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=168_A) 0 5.85879 -11.30374 -11.01666 L N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=168_A) 0 5.05536 -10.25948 -11.65266 L C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=168_A) 0 3.76432 -10.04172 -11.44009 L N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=168_A) 0 3.08196 -10.79303 -10.59659 L N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=168_A) 0 3.14499 -9.05907 -12.07825 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=169_A) 0 9.72921 -7.75331 -7.87156 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=169_A) 0 10.65546 -6.61634 -7.91733 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=169_A) 0 11.7939 -6.96264 -8.8664 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=169_A) 0 12.51457 -7.93057 -8.61919 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=169_A) 0 11.28086 -6.34171 -6.54454 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=169_A) 0 10.33765 -5.80053 -5.51513 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=169_A) 0 9.58741 -4.6617 -5.70092 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=169_A) 0 10.07062 -6.22771 -4.26531 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=169_A) 0 8.88827 -4.41857 -4.60926 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=169_A) 0 9.17521 -5.34702 -3.71265 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=170_A) 0 11.95212 -6.2089 -9.95278 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=170_A) 0 13.01806 -6.47869 -10.90956 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=170_A) 0 14.38355 -6.14621 -10.30452 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=170_A) 0 14.55206 -5.10875 -9.66964 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=170_A) 0 12.81662 -5.71616 -12.21877 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=170_A) 0 11.55541 -6.12108 -12.96266 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=170_A) 0 10.98205 -7.18928 -12.74753 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=170_A) 0 11.1094 -5.24994 -13.84965 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=171_A) 0 15.34455 -7.04087 -10.51808 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=171_A) 0 16.70878 -6.91834 -9.96473 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=171_A) 0 17.67166 -6.53855 -11.0736 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=171_A) 0 17.47123 -6.8866 -12.2286 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=171_A) 0 17.16514 -8.25627 -9.33385 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=171_A) 0 16.21236 -8.71805 -8.23086 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=171_A) 0 18.57436 -8.15452 -8.72974 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=171_A) 0 15.97578 -7.68306 -7.19962 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=172_A) 0 18.73337 -5.82942 -10.70808 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=172_A) 0 19.63404 -5.23043 -11.67828 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=172_A) 0 20.35872 -6.23422 -12.60365 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=172_A) 0 20.81447 -5.84479 -13.67928 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=172_A) 0 20.64455 -4.33051 -10.96323 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=172_A) 0 21.62217 -5.05221 -10.04242 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=172_A) 0 22.377 -4.09632 -9.12476 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=172_A) 0 23.16756 -4.59269 -8.27816 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=172_A) 0 22.16828 -2.85278 -9.24668 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=173_A) 0 20.4453 -7.50319 -12.1956 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=173_A) 0 21.01764 -8.56578 -13.0502 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=173_A) 0 19.99961 -9.2988 -13.95053 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=173_A) 0 20.35333 -10.27649 -14.60631 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=173_A) 0 21.79721 -9.58285 -12.1849 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=173_A) 0 20.8934 -10.3805 -11.23008 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=173_A) 0 19.66179 -10.12652 -11.18659 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=173_A) 0 21.32784 -11.29163 -10.48205 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=174_A) 0 18.74287 -8.83877 -13.9802 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=174_A) 0 17.69456 -9.42599 -14.82365 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=174_A) 0 16.76488 -10.44037 -14.14329 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=174_A) 0 15.78063 -10.91013 -14.73628 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=175_A) 0 17.06757 -10.79577 -12.90037 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=175_A) 0 16.24331 -11.74786 -12.1528 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=175_A) 0 15.0957 -10.97093 -11.477 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=175_A) 0 14.90412 -9.77375 -11.73005 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=175_A) 0 17.08558 -12.46808 -11.10994 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=175_A) 0 17.73595 -11.54539 -10.26841 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=176_A) 0 14.34366 -11.64647 -10.62191 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=176_A) 0 13.26564 -11.01265 -9.88147 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=176_A) 0 13.3382 -11.40046 -8.41045 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=176_A) 0 13.58262 -12.56438 -8.0885 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=176_A) 0 11.8913 -11.45417 -10.48304 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=176_A) 0 10.766 -11.15558 -9.55069 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=176_A) 0 11.67494 -10.81521 -11.82582 L N-N--0.415700(PDBName=N,ResName=GLN,ResNum=177_A) 0 13.11028 -10.43194 -7.52915 L C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=177_A) 0 12.95535 -10.65757 -6.10337 L C-C-0.597300(PDBName=C,ResName=GLN,ResNum=177_A) 0 11.47028 -10.67358 -5.74519 L O-O--0.567900(PDBName=O,ResName=GLN,ResNum=177_A) 0 10.78893 -9.68248 -5.94419 L C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=177_A) 0 13.63565 -9.53362 -5.3196 L C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=177_A) 0 13.35885 -9.47217 -3.81802 L C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=177_A) 0 13.90365 -10.65821 -3.07961 L O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=177_A) 0 13.15206 -11.4727 -2.52677 L N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=177_A) 0 15.2196 -10.75519 -3.039 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=178_A) 0 10.99256 -11.788 -5.20526 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=178_A) 0 9.57548 -11.92179 -4.84751 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=178_A) 0 9.32597 -11.38284 -3.44282 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=178_A) 0 10.15291 -11.54179 -2.53568 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=178_A) 0 9.159 -13.39199 -4.93746 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=178_A) 0 9.28342 -14.00238 -6.32845 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=178_A) 0 8.86345 -15.46225 -6.26247 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=178_A) 0 8.48563 -13.24637 -7.38072 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=179_A) 0 8.17738 -10.72796 -3.26219 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=179_A) 0 7.7716 -10.21381 -1.98304 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=179_A) 0 6.30909 -10.64095 -1.73752 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=179_A) 0 5.39995 -10.05734 -2.27915 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=179_A) 0 7.9175 -8.6852 -1.94603 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=180_A) 0 6.12194 -11.66532 -0.93038 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=180_A) 0 4.81954 -12.30592 -0.73507 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=180_A) 0 4.11562 -11.59954 0.40503 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=180_A) 0 4.60153 -11.5831 1.5309 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=180_A) 0 5.02013 -13.78645 -0.42704 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=180_A) 0 3.76913 -14.60205 -0.62897 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=180_A) 0 2.76451 -14.05543 -1.14922 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=180_A) 0 3.72819 -15.81287 -0.3055 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=181_A) 0 2.9777 -10.99174 0.09075 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=181_A) 0 2.2638 -10.11407 0.99533 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=181_A) 0 1.0659 -10.85795 1.60217 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=181_A) 0 0.21932 -11.35205 0.85031 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=181_A) 0 1.71035 -8.90581 0.20856 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=181_A) 0 2.7268 -7.85114 -0.11552 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=181_A) 0 3.85146 -8.10379 -0.87073 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=181_A) 0 2.74138 -6.5235 0.15126 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=181_A) 0 4.5381 -6.98103 -1.01112 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=181_A) 0 3.88757 -6.00784 -0.40486 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=182_A) 0 1.00768 -10.8881 2.93519 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=182_A) 0 -0.12843 -11.37745 3.7266 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=182_A) 0 -0.68874 -10.18008 4.48205 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=182_A) 0 -0.00838 -9.56244 5.29797 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=182_A) 0 0.3208 -12.48809 4.68545 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=182_A) 0 0.74009 -13.68655 3.90397 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=182_A) 0 2.0144 -13.76724 3.3899 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=182_A) 0 -0.16748 -14.69534 3.59408 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=182_A) 0 2.40269 -14.81322 2.59814 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=182_A) 0 0.21477 -15.78524 2.81717 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=182_A) 0 1.50603 -15.82974 2.31626 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=182_A) 0 1.92957 -16.87588 1.55423 L N-N--0.415700(PDBName=N,ResName=GLN,ResNum=183_A) 0 -1.92539 -9.842 4.18055 L C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=183_A) 0 -2.53002 -8.57997 4.61124 L C-C-0.597300(PDBName=C,ResName=GLN,ResNum=183_A) 0 -3.90639 -8.81536 5.24151 L O-O--0.567900(PDBName=O,ResName=GLN,ResNum=183_A) 0 -4.67496 -9.66145 4.762 L C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=183_A) 0 -2.64723 -7.67758 3.37822 L C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=183_A) 0 -3.49084 -6.41223 3.53995 L C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=183_A) 0 -3.59576 -5.63647 2.23482 L O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=183_A) 0 -2.75756 -5.80108 1.34307 L N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=183_A) 0 -4.60628 -4.77608 2.13445 L N-N--0.415700(PDBName=N,ResName=GLN,ResNum=184_A) 0 -4.20466 -8.09397 6.32092 L C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=184_A) 0 -5.51785 -8.1408 6.98182 L C-C-0.597300(PDBName=C,ResName=GLN,ResNum=184_A) 0 -5.98696 -6.69923 7.15648 L O-O--0.567900(PDBName=O,ResName=GLN,ResNum=184_A) 0 -5.19259 -5.83516 7.471 L C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=184_A) 0 -5.39384 -8.85195 8.34023 L C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=184_A) 0 -6.69925 -9.0067 9.15236 L C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=184_A) 0 -6.49617 -9.833 10.43002 L O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=184_A) 0 -5.35794 -10.25974 10.7189 L N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=184_A) 0 -7.58432 -10.0695 11.19152 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=185_A) 0 -7.26131 -6.4221 6.90902 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=185_A) 0 -7.80837 -5.09208 7.13361 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=185_A) 0 -9.01855 -5.23287 8.04729 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=185_A) 0 -9.84959 -6.10156 7.84437 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=185_A) 0 -8.23194 -4.41081 5.82862 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=185_A) 0 -7.06867 -4.01298 4.96164 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=185_A) 0 -6.80595 -2.81002 4.74221 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=185_A) 0 -6.36657 -4.99736 4.4554 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=186_A) 0 -9.12194 -4.34799 9.02698 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=186_A) 0 -10.15977 -4.44397 10.0727 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=186_A) 0 -10.69211 -3.03661 10.3073 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=186_A) 0 -9.91069 -2.12599 10.52048 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=186_A) 0 -9.55314 -4.94812 11.39467 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=186_A) 0 -8.84106 -6.20747 11.2218 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=186_A) 0 -10.64655 -5.26456 12.37504 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=187_A) 0 -12.00429 -2.8634 10.37373 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=187_A) 0 -12.56284 -1.5503 10.67241 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=187_A) 0 -12.13757 -1.05893 12.03771 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=187_A) 0 -11.98804 -1.87046 12.94573 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=187_A) 0 -14.08914 -1.79078 10.66527 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=187_A) 0 -14.28677 -3.13894 10.1448 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=187_A) 0 -13.04585 -3.89785 10.25465 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=188_A) 0 -11.99715 0.25754 12.17925 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=188_A) 0 -11.66503 0.88783 13.45744 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=188_A) 0 -12.9573 1.23583 14.18749 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=188_A) 0 -13.03961 1.1072 15.39313 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=188_A) 0 -10.83438 2.17318 13.20886 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=188_A) 0 -9.43788 1.78619 12.67209 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=188_A) 0 -10.74886 3.02653 14.48601 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=188_A) 0 -8.54538 2.96136 12.32438 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=189_A) 0 -13.95115 1.6596 13.41876 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=189_A) 0 -15.25631 2.05019 13.91855 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=189_A) 0 -16.23547 0.91281 14.10245 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=189_A) 0 -16.00112 -0.24711 13.7308 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=190_A) 0 -17.38134 1.31068 14.63785 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=190_A) 0 -18.39583 0.43405 15.17555 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=190_A) 0 -19.48404 0.16992 14.11178 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=190_A) 0 -20.16699 -0.84967 14.14804 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=190_A) 0 -19.02624 1.08112 16.47672 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=190_A) 0 -18.46681 2.52709 16.81346 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=190_A) 0 -17.94587 3.29177 15.94301 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=190_A) 0 -18.5098 3.00571 17.97354 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=191_A) 0 -19.62752 1.09513 13.16341 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=191_A) 0 -20.72647 1.09399 12.20916 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=191_A) 0 -20.65417 -0.04957 11.211 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=191_A) 0 -19.63895 -0.75083 11.13873 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=192_A) 0 -21.7179 -0.24406 10.43721 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=192_A) 0 -21.73572 -1.33549 9.45561 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=192_A) 0 -20.70302 -1.0943 8.35296 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=192_A) 0 -20.52279 0.05591 7.96603 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=192_A) 0 -23.16372 -1.29198 8.89392 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=192_A) 0 -23.60795 0.10579 9.10704 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=192_A) 0 -22.96109 0.54681 10.40819 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=193_A) 0 -20.02102 -2.1517 7.91756 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=193_A) 0 -19.09307 -2.10383 6.77396 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=193_A) 0 -19.463 -3.21577 5.7976 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=193_A) 0 -20.0964 -4.19707 6.17224 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=193_A) 0 -17.61031 -2.27889 7.18874 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=193_A) 0 -17.17682 -1.18429 8.1808 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=193_A) 0 -17.37476 -3.66232 7.77032 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=194_A) 0 -19.05267 -3.0507 4.54514 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=194_A) 0 -19.31935 -4.01293 3.50481 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=194_A) 0 -18.24413 -5.07898 3.54019 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=194_A) 0 -17.05634 -4.76898 3.50188 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=194_A) 0 -19.29894 -3.32671 2.12979 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=194_A) 0 -20.31063 -2.19537 1.96045 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=194_A) 0 -20.08929 -1.4717 0.66364 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=194_A) 0 -21.71692 -2.76345 2.04778 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=195_A) 0 -18.6607 -6.33361 3.59638 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=195_A) 0 -17.72094 -7.44331 3.45085 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=195_A) 0 -17.93392 -7.9641 2.05062 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=195_A) 0 -19.06723 -8.32521 1.67 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=195_A) 0 -17.95153 -8.51511 4.5127 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=195_A) 0 -17.63013 -8.05338 5.94606 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=195_A) 0 -17.61501 -9.24933 6.87212 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=195_A) 0 -16.30746 -7.25716 6.06492 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=196_A) 0 -16.87595 -7.96317 1.24606 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=196_A) 0 -17.03674 -8.26413 -0.17706 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=196_A) 0 -17.05916 -9.76095 -0.50185 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=196_A) 0 -16.57844 -10.596 0.25696 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=196_A) 0 -15.78364 -7.65472 -0.78087 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=196_A) 0 -14.71455 -7.92612 0.28703 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=196_A) 0 -15.461 -7.70808 1.59841 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=197_A) 0 -17.60109 -10.08275 -1.6699 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=197_A) 0 -17.27394 -11.34306 -2.33103 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=197_A) 0 -15.85443 -11.26182 -2.90427 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=197_A) 0 -15.28279 -10.1768 -3.04191 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=197_A) 0 -18.2786 -11.65165 -3.43426 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=197_A) 0 -19.68663 -11.91618 -2.89961 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=197_A) 0 -19.87397 -12.14963 -1.68354 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=197_A) 0 -20.67708 -11.86877 -3.6381 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=198_A) 0 -15.29157 -12.41287 -3.22743 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=198_A) 0 -13.92294 -12.50005 -3.75511 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=198_A) 0 -13.7653 -11.68046 -5.05224 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=198_A) 0 -14.60615 -11.72536 -5.94007 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=198_A) 0 -13.55623 -13.95587 -4.05086 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=198_A) 0 -13.37554 -14.80398 -2.81698 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=198_A) 0 -13.5001 -14.34321 -1.67018 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=198_A) 0 -13.06224 -16.08666 -3.04572 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=199_A) 0 -12.69741 -10.91014 -5.1392 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=199_A) 0 -12.39514 -10.1364 -6.33056 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=199_A) 0 -10.93081 -9.72116 -6.24992 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=199_A) 0 -10.21942 -10.13448 -5.32457 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=199_A) 0 -13.3173 -8.91626 -6.45961 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=199_A) 0 -13.15667 -7.89945 -5.38273 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=199_A) 0 -13.63063 -8.09305 -4.10493 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=199_A) 0 -12.59909 -6.66218 -5.39137 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=199_A) 0 -13.35297 -7.03495 -3.36598 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=199_A) 0 -12.75091 -6.14208 -4.12799 L N-N--0.415700(PDBName=N,ResName=TYR,ResNum=200_A) 0 -10.48493 -8.9369 -7.21445 L C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=200_A) 0 -9.12624 -8.40237 -7.17612 L C-C-0.597300(PDBName=C,ResName=TYR,ResNum=200_A) 0 -9.07448 -6.94333 -7.59716 L O-O--0.567900(PDBName=O,ResName=TYR,ResNum=200_A) 0 -10.02894 -6.4052 -8.16532 L C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=200_A) 0 -8.1613 -9.25866 -8.01623 L C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=200_A) 0 -8.49593 -9.33825 -9.47651 L C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=200_A) 0 -7.89409 -8.49023 -10.39597 L C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=200_A) 0 -9.43075 -10.26232 -9.93563 L C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=200_A) 0 -8.20829 -8.56654 -11.7459 L C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=200_A) 0 -9.75648 -10.34428 -11.2858 L C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=200_A) 0 -9.15033 -9.50173 -12.17574 L O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=200_A) 0 -9.47195 -9.61854 -13.49164 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=201_A) 0 -7.96062 -6.28696 -7.26683 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=201_A) 0 -7.67931 -4.93904 -7.70914 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=201_A) 0 -6.5018 -5.01628 -8.67121 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=201_A) 0 -5.46279 -5.6059 -8.3438 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=201_A) 0 -7.28256 -4.04488 -6.52805 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=201_A) 0 -8.14499 -4.07869 -5.2614 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=201_A) 0 -7.56419 -3.14746 -4.24291 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=201_A) 0 -9.57371 -3.65197 -5.61724 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=202_A) 0 -6.65619 -4.44336 -9.84829 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=202_A) 0 -5.58654 -4.39357 -10.82842 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=202_A) 0 -4.83686 -3.09663 -10.55624 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=202_A) 0 -5.4093 -2.02483 -10.59482 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=202_A) 0 -6.16822 -4.41867 -12.24006 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=202_A) 0 -5.17516 -4.30244 -13.24448 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=203_A) 0 -3.55532 -3.20332 -10.26995 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=203_A) 0 -2.7879 -2.06932 -9.78907 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=203_A) 0 -1.58047 -1.80082 -10.69287 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=203_A) 0 -0.84117 -2.72496 -11.02695 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=203_A) 0 -2.32882 -2.31646 -8.33758 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=203_A) 0 -3.47451 -2.51292 -7.48738 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=203_A) 0 -1.65749 -1.08264 -7.75992 L N-N--0.415700(PDBName=N,ResName=GLN,ResNum=204_A) 0 -1.39551 -0.54187 -11.08231 L C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=204_A) 0 -0.27103 -0.1223 -11.89741 L C-C-0.597300(PDBName=C,ResName=GLN,ResNum=204_A) 0 0.38656 1.0632 -11.21063 L O-O--0.567900(PDBName=O,ResName=GLN,ResNum=204_A) 0 -0.30372 1.96538 -10.75845 L C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=204_A) 0 -0.72472 0.24981 -13.30684 L C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=204_A) 0 -1.06769 -0.98913 -14.11364 L C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=204_A) 0 -1.20195 -0.74804 -15.58757 L O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=204_A) 0 -2.17386 -0.12771 -16.04841 L N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=204_A) 0 -0.24864 -1.26193 -16.34357 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=205_A) 0 1.71628 1.04672 -11.13065 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=205_A) 0 2.45802 2.01109 -10.33199 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=205_A) 0 3.62036 2.56379 -11.12878 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=205_A) 0 4.41088 1.79983 -11.67515 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=205_A) 0 2.98666 1.35966 -9.04996 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=205_A) 0 2.03076 0.51706 -8.43397 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=206_A) 0 3.71091 3.8896 -11.17062 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=206_A) 0 4.77494 4.58437 -11.87867 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=206_A) 0 5.62106 5.29912 -10.84229 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=206_A) 0 5.12386 6.16157 -10.11698 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=206_A) 0 4.21484 5.59278 -12.83267 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=207_A) 0 6.89774 4.96793 -10.82704 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=207_A) 0 7.87234 5.59622 -9.95819 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=207_A) 0 8.73944 6.59709 -10.72459 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=207_A) 0 9.14002 6.36387 -11.86258 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=207_A) 0 8.7762 4.53447 -9.34949 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=207_A) 0 8.21076 3.25763 -8.74735 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=207_A) 0 9.2736 2.58177 -7.86748 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=207_A) 0 6.96691 3.51197 -7.9827 L N-N--0.415700(PDBName=N,ResName=SER,ResNum=208_A) 0 9.04162 7.70752 -10.08155 L C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=208_A) 0 9.78071 8.78663 -10.73859 L C-C-0.597300(PDBName=C,ResName=SER,ResNum=208_A) 0 10.47876 9.61473 -9.68238 L O-O--0.567900(PDBName=O,ResName=SER,ResNum=208_A) 0 10.36785 9.32666 -8.49984 L C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=208_A) 0 8.8681 9.64526 -11.60642 L O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=208_A) 0 7.91408 10.34739 -10.84555 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=209_A) 0 11.22496 10.61479 -10.1234 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=209_A) 0 11.91825 11.54872 -9.23117 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=209_A) 0 11.48781 12.99509 -9.53067 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=209_A) 0 11.13731 13.33247 -10.66087 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=209_A) 0 13.43641 11.40994 -9.37678 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=209_A) 0 14.01046 10.03108 -9.09285 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=209_A) 0 13.93379 9.6785 -7.60397 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=209_A) 0 14.64664 8.35914 -7.27082 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=209_A) 0 14.56291 8.0219 -5.78673 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=210_A) 0 11.51176 13.82672 -8.49298 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=210_A) 0 11.2056 15.24673 -8.54005 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=210_A) 0 12.53519 15.95108 -8.82874 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=210_A) 0 13.46084 15.8613 -8.02496 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=210_A) 0 10.62398 15.67262 -7.17929 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=210_A) 0 10.43889 17.18944 -7.03777 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=210_A) 0 10.77143 17.94176 -7.97061 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=210_A) 0 9.95714 17.70347 -6.0138 L N-N--0.254800(PDBName=N,ResName=PRO,ResNum=211_A) 0 12.66196 16.60687 -9.98503 L C-CT--0.026600(PDBName=CA,ResName=PRO,ResNum=211_A) 0 13.94216 17.20876 -10.37538 L C-C-0.589600(PDBName=C,ResName=PRO,ResNum=211_A) 0 14.39963 18.33959 -9.45823 L O-O--0.574800(PDBName=O,ResName=PRO,ResNum=211_A) 0 15.59188 18.61764 -9.44729 L C-CT--0.007000(PDBName=CB,ResName=PRO,ResNum=211_A) 0 13.66148 17.73188 -11.79105 L C-CT-0.018900(PDBName=CG,ResName=PRO,ResNum=211_A) 0 12.23451 17.97027 -11.81171 L C-CT-0.019200(PDBName=CD,ResName=PRO,ResNum=211_A) 0 11.6373 16.83911 -11.01342 L N-N--0.415700(PDBName=N,ResName=ASN,ResNum=212_A) 0 13.48136 18.96988 -8.72861 L C-CT-0.014300(PDBName=CA,ResName=ASN,ResNum=212_A) 0 13.82175 20.01081 -7.73731 L C-C-0.597300(PDBName=C,ResName=ASN,ResNum=212_A) 0 14.05038 19.50528 -6.31269 L O-O--0.567900(PDBName=O,ResName=ASN,ResNum=212_A) 0 14.15501 20.32085 -5.37781 L C-CT--0.204100(PDBName=CB,ResName=ASN,ResNum=212_A) 0 12.69872 21.04462 -7.70001 L C-C-0.713000(PDBName=CG,ResName=ASN,ResNum=212_A) 0 12.53597 21.73649 -9.00641 L O-O--0.593100(PDBName=OD1,ResName=ASN,ResNum=212_A) 0 11.50401 21.60476 -9.68942 L N-N--0.919100(PDBName=ND2,ResName=ASN,ResNum=212_A) 0 13.57491 22.44896 -9.40328 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=213_A) 0 14.13148 18.1842 -6.13745 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=213_A) 0 14.28208 17.57466 -4.80564 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=213_A) 0 15.65232 16.93429 -4.58534 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=213_A) 0 15.98915 15.90936 -5.18095 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=213_A) 0 13.18114 16.52348 -4.56898 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=213_A) 0 13.19003 15.92263 -3.17396 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=213_A) 0 13.03682 16.96594 -2.11209 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=213_A) 0 11.92308 17.49341 -1.95762 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=213_A) 0 14.0468 17.2692 -1.4259 L N-N--0.347900(PDBName=N,ResName=LYS,ResNum=214_A) 0 16.43695 17.52113 -3.69827 L C-CT--0.240000(PDBName=CA,ResName=LYS,ResNum=214_A) 0 17.75522 16.99093 -3.36552 L C-C-0.734100(PDBName=C,ResName=LYS,ResNum=214_A) 0 17.73576 15.8778 -2.30744 L O-O--0.589400(PDBName=O,ResName=LYS,ResNum=214_A) 0 18.68542 15.11541 -2.20079 L C-CT--0.009400(PDBName=CB,ResName=LYS,ResNum=214_A) 0 18.6657 18.12436 -2.8723 L C-CT-0.018700(PDBName=CG,ResName=LYS,ResNum=214_A) 0 18.82374 19.2791 -3.86668 L C-CT--0.047900(PDBName=CD,ResName=LYS,ResNum=214_A) 0 20.03005 20.15569 -3.47101 L C-CT--0.014300(PDBName=CE,ResName=LYS,ResNum=214_A) 0 20.00739 21.52013 -4.14461 L N-N3--0.385400(PDBName=NZ,ResName=LYS,ResNum=214_A) 0 20.73685 21.55683 -5.45893 L N-N--0.347900(PDBName=N,ResName=ARG,ResNum=215_A) 0 16.6823 15.77088 -1.51306 L C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=215_A) 0 16.6287 14.67948 -0.54035 L C-C-0.734100(PDBName=C,ResName=ARG,ResNum=215_A) 0 16.27799 13.34706 -1.20195 L O-O--0.589400(PDBName=O,ResName=ARG,ResNum=215_A) 0 15.85073 13.29352 -2.36465 L C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=215_A) 0 15.62662 14.9403 0.56918 L C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=215_A) 0 15.69716 16.3079 1.19316 L C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=215_A) 0 14.4451 17.12539 0.92113 L N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=215_A) 0 13.70355 17.30052 2.10828 L C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=215_A) 0 12.53243 17.88041 2.19134 L N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=215_A) 0 11.89456 18.39328 1.13758 L N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=215_A) 0 11.99455 17.934 3.37944 L N-N--0.516300(PDBName=N,ResName=ASP,ResNum=216_A) 0 16.49566 12.27768 -0.44935 L C-CT-0.038100(PDBName=CA,ResName=ASP,ResNum=216_A) 0 16.13479 10.94465 -0.89395 L C-C-0.536600(PDBName=C,ResName=ASP,ResNum=216_A) 0 14.62784 10.85913 -0.85748 L O-O--0.581900(PDBName=O,ResName=ASP,ResNum=216_A) 0 14.0173 11.11756 0.17111 L C-CT--0.030300(PDBName=CB,ResName=ASP,ResNum=216_A) 0 16.74395 9.8924 0.02582 L C-C-0.799400(PDBName=CG,ResName=ASP,ResNum=216_A) 0 16.86689 8.53808 -0.62569 L O-O2--0.801400(PDBName=OD1,ResName=ASP,ResNum=216_A) 0 16.57311 8.37945 -1.82997 L O-O2--0.801400(PDBName=OD2,ResName=ASP,ResNum=216_A) 0 17.25791 7.55746 0.01263 L N-N--0.415700(PDBName=N,ResName=HIS,ResNum=217_A) 0 14.0473 10.50403 -1.99096 L C-CT--0.058100(PDBName=CA,ResName=HIS,ResNum=217_A) 0 12.6012 10.5902 -2.19085 L C-C-0.597300(PDBName=C,ResName=HIS,ResNum=217_A) 0 12.07742 9.65676 -3.29273 L O-O--0.567900(PDBName=O,ResName=HIS,ResNum=217_A) 0 12.83756 9.08113 -4.08725 L C-CT--0.007400(PDBName=CB,ResName=HIS,ResNum=217_A) 0 12.2226 12.03517 -2.51518 L C-CC-0.186800(PDBName=CG,ResName=HIS,ResNum=217_A) 0 12.5992 12.45313 -3.89597 L N-NB--0.543200(PDBName=ND1,ResName=HIS,ResNum=217_A) 0 13.89816 12.73878 -4.25912 L C-CW--0.220700(PDBName=CD2,ResName=HIS,ResNum=217_A) 0 11.85349 12.59906 -5.01485 L C-CR-0.163500(PDBName=CE1,ResName=HIS,ResNum=217_A) 0 13.93391 13.02995 -5.54658 L N-NA--0.279500(PDBName=NE2,ResName=HIS,ResNum=217_A) 0 12.70303 12.97775 -6.02271 L N-N--0.415700(PDBName=N,ResName=MET,ResNum=218_A) 0 10.75188 9.51609 -3.32255 L C-CT--0.023700(PDBName=CA,ResName=MET,ResNum=218_A) 0 10.0539 8.81332 -4.38477 L C-C-0.597300(PDBName=C,ResName=MET,ResNum=218_A) 0 8.77144 9.54663 -4.7472 L O-O--0.567900(PDBName=O,ResName=MET,ResNum=218_A) 0 8.01505 9.96442 -3.86579 L C-CT-0.034200(PDBName=CB,ResName=MET,ResNum=218_A) 0 9.73333 7.36671 -3.95824 L C-CT-0.001800(PDBName=CG,ResName=MET,ResNum=218_A) 0 8.86317 6.62343 -4.93542 L S-S--0.273700(PDBName=SD,ResName=MET,ResNum=218_A) 0 8.67733 4.84861 -4.53132 L C-CT--0.053600(PDBName=CE,ResName=MET,ResNum=218_A) 0 7.75252 4.9255 -3.11524 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=219_A) 0 8.5446 9.70846 -6.05035 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=219_A) 0 7.25045 10.18325 -6.5613 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=219_A) 0 6.51362 8.96646 -7.10863 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=219_A) 0 7.06868 8.17747 -7.84728 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=219_A) 0 7.41614 11.216 -7.63906 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=219_A) 0 6.04327 11.71136 -8.15476 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=219_A) 0 8.25174 12.40855 -7.10107 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=220_A) 0 5.2531 8.82038 -6.7237 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=220_A) 0 4.45333 7.66359 -7.11032 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=220_A) 0 3.14943 8.14161 -7.71069 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=220_A) 0 2.50024 9.02271 -7.15968 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=220_A) 0 4.14993 6.84821 -5.87697 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=220_A) 0 3.12262 5.72101 -6.01456 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=220_A) 0 3.68464 4.63841 -6.90537 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=220_A) 0 2.74568 5.1847 -4.64465 L N-N--0.415700(PDBName=N,ResName=LEU,ResNum=221_A) 0 2.77123 7.52666 -8.82473 L C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=221_A) 0 1.48425 7.72497 -9.45638 L C-C-0.597300(PDBName=C,ResName=LEU,ResNum=221_A) 0 0.93967 6.3233 -9.60607 L O-O--0.567900(PDBName=O,ResName=LEU,ResNum=221_A) 0 1.63926 5.45174 -10.09243 L C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=221_A) 0 1.72454 8.29715 -10.84821 L C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=221_A) 0 1.27679 9.67 -11.27159 L C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=221_A) 0 -0.18728 9.58846 -11.76682 L C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=221_A) 0 1.51005 10.66226 -10.17036 L N-N--0.516300(PDBName=N,ResName=GLU,ResNum=222_A) 0 -0.28173 6.0883 -9.18857 L C-CT-0.039700(PDBName=CA,ResName=GLU,ResNum=222_A) 0 -0.85111 4.73894 -9.24475 L C-C-0.536600(PDBName=C,ResName=GLU,ResNum=222_A) 0 -2.27301 4.78611 -9.78206 L O-O--0.581900(PDBName=O,ResName=GLU,ResNum=222_A) 0 -3.00045 5.75175 -9.54324 L C-CT-0.056000(PDBName=CB,ResName=GLU,ResNum=222_A) 0 -0.89592 4.15216 -7.83747 L C-CT-0.013600(PDBName=CG,ResName=GLU,ResNum=222_A) 0 -0.66609 2.6698 -7.72238 L C-C-0.805400(PDBName=CD,ResName=GLU,ResNum=222_A) 0 -0.09242 2.2665 -6.36069 L O-O2--0.818800(PDBName=OE1,ResName=GLU,ResNum=222_A) 0 -0.79272 2.48584 -5.37366 L O-O2--0.818800(PDBName=OE2,ResName=GLU,ResNum=222_A) 0 1.02124 1.70343 -6.28849 L N-N--0.415700(PDBName=N,ResName=PHE,ResNum=223_A) 0 -2.64428 3.72879 -10.48715 L C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=223_A) 0 -4.01699 3.44788 -10.88615 L C-C-0.597300(PDBName=C,ResName=PHE,ResNum=223_A) 0 -4.41287 2.12333 -10.24828 L O-O--0.567900(PDBName=O,ResName=PHE,ResNum=223_A) 0 -3.66986 1.14744 -10.32956 L C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=223_A) 0 -4.11239 3.2794 -12.39759 L C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=223_A) 0 -4.09582 4.57429 -13.16851 L C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=223_A) 0 -5.21512 5.38476 -13.20839 L C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=223_A) 0 -2.97974 4.95025 -13.89188 L C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=223_A) 0 -5.21145 6.58095 -13.93771 L C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=223_A) 0 -2.97978 6.14273 -14.63842 L C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=223_A) 0 -4.08247 6.93832 -14.64777 L N-N--0.415700(PDBName=N,ResName=VAL,ResNum=224_A) 0 -5.58625 2.09364 -9.61823 L C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=224_A) 0 -6.09207 0.90929 -8.97502 L C-C-0.597300(PDBName=C,ResName=VAL,ResNum=224_A) 0 -7.56736 0.73433 -9.35474 L O-O--0.567900(PDBName=O,ResName=VAL,ResNum=224_A) 0 -8.38804 1.6399 -9.15395 L C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=224_A) 0 -5.9821 1.03403 -7.44765 L C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=224_A) 0 -6.36517 -0.25614 -6.78882 L C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=224_A) 0 -4.55151 1.45569 -7.03375 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=225_A) 0 -7.88814 -0.43722 -9.88742 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=225_A) 0 -9.23849 -0.73011 -10.34128 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=225_A) 0 -9.69357 -2.11199 -9.89853 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=225_A) 0 -9.0366 -3.10315 -10.20353 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=225_A) 0 -9.28662 -0.68624 -11.87932 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=225_A) 0 -8.74376 0.55272 -12.34854 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=225_A) 0 -10.72034 -0.65476 -12.37608 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=226_A) 0 -10.86772 -2.17665 -9.27111 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=226_A) 0 -11.46108 -3.43904 -8.8891 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=226_A) 0 -12.05911 -4.1618 -10.10414 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=226_A) 0 -12.60674 -3.53652 -11.0212 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=226_A) 0 -12.53516 -3.20552 -7.82668 L N-N--0.415700(PDBName=N,ResName=ALA,ResNum=227_A) 0 -11.97382 -5.48525 -10.06462 L C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=227_A) 0 -12.43891 -6.35051 -11.13799 L C-C-0.597300(PDBName=C,ResName=ALA,ResNum=227_A) 0 -12.82207 -7.70138 -10.60325 L O-O--0.567900(PDBName=O,ResName=ALA,ResNum=227_A) 0 -12.42652 -8.08312 -9.4818 L C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=227_A) 0 -11.31818 -6.51592 -12.18729 L N-N--0.415700(PDBName=N,ResName=GLY,ResNum=228_A) 0 -13.58631 -8.44033 -11.40419 L C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=228_A) 0 -13.71729 -9.86484 -11.21118 L C-C-0.597300(PDBName=C,ResName=GLY,ResNum=228_A) 0 -15.10093 -10.32954 -10.79463 L O-O--0.567900(PDBName=O,ResName=GLY,ResNum=228_A) 0 -15.30229 -11.53542 -10.65054 L N-N--0.415700(PDBName=N,ResName=ILE,ResNum=229_A) 0 -16.03499 -9.39559 -10.58769 L C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=229_A) 0 -17.39406 -9.73263 -10.18992 L C-C-0.597300(PDBName=C,ResName=ILE,ResNum=229_A) 0 -18.37221 -9.25454 -11.26718 L O-O--0.567900(PDBName=O,ResName=ILE,ResNum=229_A) 0 -18.3326 -8.11207 -11.68367 L C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=229_A) 0 -17.74004 -9.11686 -8.80212 L C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=229_A) 0 -17.00465 -9.8642 -7.6804 L C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=229_A) 0 -19.25525 -9.17781 -8.54101 L C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=229_A) 0 -17.12401 -9.24127 -6.3276 L N-N--0.415700(PDBName=N,ResName=THR,ResNum=230_A) 0 -19.23082 -10.15322 -11.73184 L C-CT--0.038900(PDBName=CA,ResName=THR,ResNum=230_A) 0 -20.34867 -9.76231 -12.6002 L C-C-0.597300(PDBName=C,ResName=THR,ResNum=230_A) 0 -21.73068 -10.19514 -12.06391 L O-O--0.567900(PDBName=O,ResName=THR,ResNum=230_A) 0 -22.75737 -10.01885 -12.74826 L C-CT-0.365400(PDBName=CB,ResName=THR,ResNum=230_A) 0 -20.13816 -10.32737 -14.01175 L O-OH--0.676100(PDBName=OG1,ResName=THR,ResNum=230_A) 0 -20.02164 -11.75361 -13.95402 L C-CT--0.243800(PDBName=CG2,ResName=THR,ResNum=230_A) 0 -18.81879 -9.88503 -14.61464 L N-N--0.382100(PDBName=N,ResName=HIS,ResNum=231_A) 0 -21.78331 -10.71285 -10.84106 L C-CT--0.269900(PDBName=CA,ResName=HIS,ResNum=231_A) 0 -23.05397 -11.15416 -10.23276 L C-C-0.791600(PDBName=C,ResName=HIS,ResNum=231_A) 0 -23.60317 -10.13915 -9.23094 L O-O2--0.806500(PDBName=O,ResName=HIS,ResNum=231_A) 0 -22.8944 -9.16311 -8.8712 L C-CT--0.106800(PDBName=CB,ResName=HIS,ResNum=231_A) 0 -22.85728 -12.49551 -9.52514 L C-CC-0.272400(PDBName=CG,ResName=HIS,ResNum=231_A) 0 -21.90631 -12.4374 -8.37304 L N-NB--0.551700(PDBName=ND1,ResName=HIS,ResNum=231_A) 0 -20.56285 -12.70248 -8.51308 L C-CW--0.258800(PDBName=CD2,ResName=HIS,ResNum=231_A) 0 -22.10291 -12.16497 -7.05914 L C-CR-0.155800(PDBName=CE1,ResName=HIS,ResNum=231_A) 0 -19.97154 -12.6077 -7.33078 L N-NA--0.267000(PDBName=NE2,ResName=HIS,ResNum=231_A) 0 -20.87723 -12.26394 -6.43627 L H-H1-0.027300(PDBName=1HB,ResName=SER,ResNum=2_A) 0 -20.72668 2.28174 2.95174 L H-H1-0.027300(PDBName=2HB,ResName=SER,ResNum=2_A) 0 -20.5224 1.28284 1.40402 L H-HO-0.423900(PDBName=HG,ResName=SER,ResNum=2_A) 0 -18.73688 2.68381 2.01608 L H-HP-0.078200(PDBName=HA,ResName=SER,ResNum=2_A) 0 -22.78026 2.43562 1.77764 L H-H-0.189800(PDBName=1H,ResName=SER,ResNum=2_A) 0 -21.99321 1.61046 -0.29723 L H-H-0.189800(PDBName=2H,ResName=SER,ResNum=2_A) 0 -22.81946 3.00285 -0.51293 L H-H-0.189800(PDBName=3H,ResName=SER,ResNum=2_A) 0 -21.18813 3.00154 -0.58795 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=3_A) 0 -22.68078 5.14102 5.03986 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=3_A) 0 -21.51281 6.5617 5.26422 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=3_A) 0 -23.97462 6.58786 5.97671 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=3_A) 0 -24.05841 7.14078 4.2094 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=3_A) 0 -21.96626 8.39011 5.47859 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=3_A) 0 -23.59004 9.09967 4.9353 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=3_A) 0 -22.66608 9.35577 7.34915 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=3_A) 0 -24.43555 8.94577 6.98043 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=3_A) 0 -23.51842 7.61039 8.72689 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=3_A) 0 -22.33439 7.08836 7.73072 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=3_A) 0 -23.89397 6.72682 7.40477 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=3_A) 0 -22.72699 6.67826 2.71856 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=3_A) 0 -21.40074 4.24212 3.33952 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=4_A) 0 -17.63724 5.54489 3.6865 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=4_A) 0 -18.19016 7.30872 3.81882 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=4_A) 0 -19.75048 5.77981 4.42524 L H-HC--0.017300(PDBName=1HB,ResName=GLU,ResNum=5_A) 0 -19.08609 4.22843 -0.85607 L H-HC--0.017300(PDBName=2HB,ResName=GLU,ResNum=5_A) 0 -20.17329 5.70669 -1.11656 L H-HC--0.042500(PDBName=1HG,ResName=GLU,ResNum=5_A) 0 -18.29622 4.34855 -2.89852 L H-HC--0.042500(PDBName=2HG,ResName=GLU,ResNum=5_A) 0 -18.9866 6.05162 -3.14245 L H-H1-0.110500(PDBName=HA,ResName=GLU,ResNum=5_A) 0 -17.21507 5.79441 -0.74609 L H-H-0.293600(PDBName=H,ResName=GLU,ResNum=5_A) 0 -18.1873 4.97702 1.11282 L H-HC--0.017300(PDBName=1HB,ResName=GLU,ResNum=6_A) 0 -20.47139 9.95814 1.21583 L H-HC--0.017300(PDBName=2HB,ResName=GLU,ResNum=6_A) 0 -20.79944 11.24655 -0.07526 L H-HC--0.042500(PDBName=1HG,ResName=GLU,ResNum=6_A) 0 -21.83378 8.50471 0.07132 L H-HC--0.042500(PDBName=2HG,ResName=GLU,ResNum=6_A) 0 -22.21263 9.85214 -1.14324 L H-H1-0.110500(PDBName=HA,ResName=GLU,ResNum=6_A) 0 -19.69096 9.73631 -1.66659 L H-H-0.293600(PDBName=H,ResName=GLU,ResNum=6_A) 0 -18.92784 8.32169 0.65619 L H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=7_A) 0 -14.83742 11.11277 2.48802 L H-HC-0.045700(PDBName=2HB,ResName=LEU,ResNum=7_A) 0 -15.44466 9.40716 2.08852 L H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=7_A) 0 -17.49548 10.02086 3.21351 L H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=7_A) 0 -16.63807 9.77526 5.49143 L H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=7_A) 0 -15.03214 10.16574 4.92351 L H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=7_A) 0 -15.82133 8.70559 4.37745 L H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=7_A) 0 -17.49424 11.94818 4.73588 L H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=7_A) 0 -15.92404 12.41624 4.13083 L H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=7_A) 0 -17.31316 12.44758 3.07176 L H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=7_A) 0 -16.567 11.98569 1.07944 L H-H-0.271900(PDBName=H,ResName=LEU,ResNum=7_A) 0 -18.01996 10.25994 1.46515 L H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=8_A) 0 -14.77717 7.89127 -2.29583 L H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=8_A) 0 -13.16493 8.42172 -3.04167 L 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H-HC-0.018600(PDBName=1HD1,ResName=ILE,ResNum=14_A) 0 -2.95894 9.88683 -1.53705 L H-HC-0.018600(PDBName=2HD1,ResName=ILE,ResNum=14_A) 0 -4.48125 9.04144 -1.39869 L H-HC-0.018600(PDBName=3HD1,ResName=ILE,ResNum=14_A) 0 -4.37247 10.49288 -2.36627 L H-H1-0.086900(PDBName=HA,ResName=ILE,ResNum=14_A) 0 -4.25689 12.00846 2.23821 L H-H-0.271900(PDBName=H,ResName=ILE,ResNum=14_A) 0 -3.52431 14.29114 1.22223 L H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=15_A) 0 -0.80417 12.46542 6.26804 L H-HC-0.045700(PDBName=2HB,ResName=LEU,ResNum=15_A) 0 -1.77895 13.73805 5.33829 L H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=15_A) 0 0.0419 14.61632 6.68157 L H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=15_A) 0 1.54771 12.51264 5.61572 L H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=15_A) 0 2.06108 13.75988 6.72572 L H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=15_A) 0 2.23415 13.99767 5.00357 L H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=15_A) 0 0.93143 16.0062 4.85425 L 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9.24542 4.46134 6.73988 L H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=18_A) 0 5.69614 3.50261 8.48835 L H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=18_A) 0 7.18376 2.64465 8.81214 L H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=18_A) 0 6.14868 2.1354 7.49946 L H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=18_A) 0 5.31966 5.32335 8.71751 L H-H-0.271900(PDBName=H,ResName=LEU,ResNum=18_A) 0 5.96792 7.8389 8.72 L H-HC--0.012200(PDBName=1HB,ResName=ASP,ResNum=19_A) 0 8.75179 4.98971 13.24392 L H-HC--0.012200(PDBName=2HB,ResName=ASP,ResNum=19_A) 0 6.9738 4.95496 12.72282 L H-H1-0.088000(PDBName=HA,ResName=ASP,ResNum=19_A) 0 9.16693 5.80047 10.99052 L H-H-0.293600(PDBName=H,ResName=ASP,ResNum=19_A) 0 6.5007 5.60493 10.92019 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=20_A) 0 9.87936 1.49892 10.54249 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=20_A) 0 10.87444 2.34682 9.22711 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=20_A) 0 10.59852 3.68407 11.54629 L H-HC--0.012200(PDBName=1HB,ResName=ASP,ResNum=21_A) 0 13.14848 0.67561 13.56092 L H-HC--0.012200(PDBName=2HB,ResName=ASP,ResNum=21_A) 0 12.28577 -0.9188 13.17653 L H-H1-0.088000(PDBName=HA,ResName=ASP,ResNum=21_A) 0 14.17006 0.63467 11.49739 L H-H-0.293600(PDBName=H,ResName=ASP,ResNum=21_A) 0 11.3924 0.17906 11.6417 L H-HC--0.029700(PDBName=HB,ResName=VAL,ResNum=22_A) 0 15.46822 -1.5171 7.56897 L H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=22_A) 0 15.7779 -4.29387 7.73103 L H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=22_A) 0 14.67021 -3.96363 6.42005 L H-HC-0.079100(PDBName=3HG1,ResName=VAL,ResNum=22_A) 0 16.2511 -3.21993 6.43642 L H-HC-0.079100(PDBName=1HG2,ResName=VAL,ResNum=22_A) 0 12.80518 -2.14293 8.28309 L H-HC-0.079100(PDBName=2HG2,ResName=VAL,ResNum=22_A) 0 13.11103 -2.86874 6.72334 L H-HC-0.079100(PDBName=3HG2,ResName=VAL,ResNum=22_A) 0 13.35126 -1.1523 6.95064 L H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=22_A) 0 14.25654 -3.36105 9.56662 L 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H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=27_A) 0 11.72589 1.05502 6.42196 L H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=27_A) 0 14.88225 6.65683 9.68202 L H-H-0.271900(PDBName=H,ResName=PHE,ResNum=27_A) 0 14.06879 5.16012 11.32801 L H-H1-0.035200(PDBName=1HB,ResName=SER,ResNum=28_A) 0 9.92204 9.36079 9.85228 L H-H1-0.035200(PDBName=2HB,ResName=SER,ResNum=28_A) 0 11.71086 9.83985 9.7713 L H-HO-0.427500(PDBName=HG,ResName=SER,ResNum=28_A) 0 11.05655 9.34869 11.87915 L H-H1-0.084300(PDBName=HA,ResName=SER,ResNum=28_A) 0 10.51348 7.20046 9.1271 L H-H-0.271900(PDBName=H,ResName=SER,ResNum=28_A) 0 13.0075 8.08625 9.6545 L H-HC--0.029700(PDBName=HB,ResName=VAL,ResNum=29_A) 0 8.48942 7.09845 5.03749 L H-HC-0.079100(PDBName=1HG2,ResName=VAL,ResNum=29_A) 0 11.28151 7.48264 5.11909 L H-HC-0.079100(PDBName=2HG2,ResName=VAL,ResNum=29_A) 0 10.41295 6.02301 4.71132 L H-HC-0.079100(PDBName=3HG2,ResName=VAL,ResNum=29_A) 0 10.85423 7.15654 3.45652 L H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=29_A) 0 8.56366 9.38982 3.41417 L H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=29_A) 0 7.78501 7.86064 3.08737 L H-HC-0.079100(PDBName=3HG1,ResName=VAL,ResNum=29_A) 0 9.43203 8.13031 2.57056 L H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=29_A) 0 10.12755 9.57107 5.38511 L H-H-0.271900(PDBName=H,ResName=VAL,ResNum=29_A) 0 9.17121 8.80068 7.6734 L H-H1-0.035200(PDBName=1HB,ResName=SER,ResNum=30_A) 0 5.82015 13.40586 5.75985 L H-H1-0.035200(PDBName=2HB,ResName=SER,ResNum=30_A) 0 7.58187 13.45329 5.1857 L H-HO-0.427500(PDBName=HG,ResName=SER,ResNum=30_A) 0 7.40291 12.07001 7.378 L H-H1-0.084300(PDBName=HA,ResName=SER,ResNum=30_A) 0 5.92888 11.03903 5.78824 L H-H-0.271900(PDBName=H,ResName=SER,ResNum=30_A) 0 8.51688 11.42957 5.86279 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=31_A) 0 4.04552 10.60162 1.93889 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=31_A) 0 5.13524 12.06376 1.60488 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=31_A) 0 4.73005 10.5361 3.79662 L H-HC--0.017300(PDBName=1HB,ResName=GLU,ResNum=32_A) 0 2.04 15.23162 2.32085 L H-HC--0.017300(PDBName=2HB,ResName=GLU,ResNum=32_A) 0 1.19906 15.86925 0.79669 L H-HC--0.042500(PDBName=1HG,ResName=GLU,ResNum=32_A) 0 4.05199 15.42577 1.34218 L H-HC--0.042500(PDBName=2HG,ResName=GLU,ResNum=32_A) 0 3.2635 15.89459 -0.26748 L H-H1-0.110500(PDBName=HA,ResName=GLU,ResNum=32_A) 0 0.94471 13.43256 1.36225 L H-H-0.293600(PDBName=H,ResName=GLU,ResNum=32_A) 0 3.69152 13.6584 0.83711 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=33_A) 0 -0.14701 13.20789 -2.75747 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=33_A) 0 -0.18231 15.05974 -2.70228 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=33_A) 0 -0.42984 13.34052 -0.50058 L H-HC--0.017300(PDBName=1HB,ResName=GLU,ResNum=34_A) 0 -4.24433 15.45147 -3.23313 L H-HC--0.017300(PDBName=2HB,ResName=GLU,ResNum=34_A) 0 -5.56782 14.50009 -4.11466 L H-HC--0.042500(PDBName=1HG,ResName=GLU,ResNum=34_A) 0 -2.84562 15.11974 -5.01957 L H-HC--0.042500(PDBName=2HG,ResName=GLU,ResNum=34_A) 0 -4.21432 14.23767 -5.90526 L H-H1-0.110500(PDBName=HA,ResName=GLU,ResNum=34_A) 0 -4.41323 13.29919 -2.25921 L H-H-0.293600(PDBName=H,ResName=GLU,ResNum=34_A) 0 -2.34143 12.43154 -2.96317 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=35_A) 0 -6.64021 9.98028 -3.78165 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=35_A) 0 -5.77512 10.4792 -5.34257 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=35_A) 0 -5.81407 11.5572 -2.86343 L H-HC--0.012200(PDBName=1HB,ResName=ASP,ResNum=36_A) 0 -8.13043 12.2339 -7.98837 L H-HC--0.012200(PDBName=2HB,ResName=ASP,ResNum=36_A) 0 -8.61498 10.77966 -9.02951 L H-H1-0.088000(PDBName=HA,ResName=ASP,ResNum=36_A) 0 -10.02533 11.35388 -6.5481 L H-H-0.293600(PDBName=H,ResName=ASP,ResNum=36_A) 0 -8.21524 9.55899 -5.93284 L H-HC-0.060300(PDBName=1HB,ResName=ALA,ResNum=37_A) 0 -11.69078 7.75784 -4.46737 L H-HC-0.060300(PDBName=2HB,ResName=ALA,ResNum=37_A) 0 -11.21711 6.1041 -4.77512 L H-HC-0.060300(PDBName=3HB,ResName=ALA,ResNum=37_A) 0 -12.75664 6.69338 -5.35317 L H-H1-0.082300(PDBName=HA,ResName=ALA,ResNum=37_A) 0 -10.21529 6.77002 -6.67885 L H-H-0.271900(PDBName=H,ResName=ALA,ResNum=37_A) 0 -9.95742 8.75803 -5.62513 L H-H1-0.004300(PDBName=HB,ResName=THR,ResNum=38_A) 0 -13.14441 10.21477 -9.89807 L H-HC-0.064200(PDBName=1HG2,ResName=THR,ResNum=38_A) 0 -14.91225 8.47032 -11.33401 L H-HC-0.064200(PDBName=2HG2,ResName=THR,ResNum=38_A) 0 -15.86022 9.82245 -10.76188 L H-HC-0.064200(PDBName=3HG2,ResName=THR,ResNum=38_A) 0 -14.45836 10.10138 -11.76657 L H-HO-0.410200(PDBName=HG1,ResName=THR,ResNum=38_A) 0 -14.76154 9.48406 -7.92345 L H-H1-0.100700(PDBName=HA,ResName=THR,ResNum=38_A) 0 -14.27308 7.56169 -9.14296 L H-H-0.271900(PDBName=H,ResName=THR,ResNum=38_A) 0 -13.24777 8.55778 -7.4427 L H-HC-0.029500(PDBName=1HB,ResName=TYR,ResNum=39_A) 0 -9.11736 8.95951 -11.58891 L H-HC-0.029500(PDBName=2HB,ResName=TYR,ResNum=39_A) 0 -9.34331 8.10479 -13.21788 L H-HA-0.169900(PDBName=HD1,ResName=TYR,ResNum=39_A) 0 -10.5143 10.75724 -10.99229 L H-HA-0.169900(PDBName=HD2,ResName=TYR,ResNum=39_A) 0 -11.27617 8.57632 -14.55389 L H-HA-0.165600(PDBName=HE1,ResName=TYR,ResNum=39_A) 0 -12.24922 12.3862 -11.64015 L H-HA-0.165600(PDBName=HE2,ResName=TYR,ResNum=39_A) 0 -12.94325 10.21403 -15.21816 L H-HO-0.399200(PDBName=HH,ResName=TYR,ResNum=39_A) 0 -13.69631 13.00634 -13.24988 L H-H1-0.087600(PDBName=HA,ResName=TYR,ResNum=39_A) 0 -11.0958 6.82212 -12.31536 L H-H-0.271900(PDBName=H,ResName=TYR,ResNum=39_A) 0 -11.01207 7.46784 -9.73218 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=40_A) 0 -9.03554 4.82686 -8.20835 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=40_A) 0 -8.70801 4.13362 -9.89503 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=40_A) 0 -9.43053 6.78828 -9.28882 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=41_A) 0 -6.97213 8.54493 -10.55855 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=41_A) 0 -5.5193 7.65346 -11.28702 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=41_A) 0 -4.19786 9.19637 -10.1094 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=41_A) 0 -5.75933 10.17526 -9.9107 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=41_A) 0 -3.95326 9.92973 -12.0944 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=41_A) 0 -5.73835 9.60231 -12.46838 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=41_A) 0 -4.616 11.91221 -11.06562 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=41_A) 0 -5.17037 11.84288 -12.83222 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=41_A) 0 -7.14205 11.04351 -11.21028 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=41_A) 0 -6.58016 12.44266 -10.58482 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=41_A) 0 -7.06817 12.3818 -12.14256 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=41_A) 0 -5.13158 6.6011 -9.40883 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=41_A) 0 -7.32941 6.95483 -8.04156 L H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=42_A) 0 -2.06638 7.63854 -5.17497 L H-HC-0.045700(PDBName=2HB,ResName=LEU,ResNum=42_A) 0 -2.69311 6.45878 -6.45965 L H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=42_A) 0 -4.81219 6.61535 -5.18209 L H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=42_A) 0 -4.10532 4.86513 -3.67847 L H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=42_A) 0 -2.43578 5.28796 -3.9718 L H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=42_A) 0 -3.4199 4.65991 -5.27184 L H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=42_A) 0 -4.55824 7.0898 -2.82618 L H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=42_A) 0 -2.90306 7.57371 -3.10495 L H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=42_A) 0 -4.21297 8.49554 -3.80461 L H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=42_A) 0 -3.92641 9.11977 -6.11388 L H-H-0.271900(PDBName=H,ResName=LEU,ResNum=42_A) 0 -3.89633 6.97695 -7.77312 L H-H1-0.004300(PDBName=HB,ResName=THR,ResNum=43_A) 0 0.36306 12.63163 -7.68138 L H-HC-0.064200(PDBName=1HG2,ResName=THR,ResNum=43_A) 0 -1.42318 10.8573 -8.9775 L H-HC-0.064200(PDBName=2HG2,ResName=THR,ResNum=43_A) 0 -2.16843 12.4374 -8.95992 L H-HC-0.064200(PDBName=3HG2,ResName=THR,ResNum=43_A) 0 -0.59229 12.22372 -9.68132 L H-HO-0.410200(PDBName=HG1,ResName=THR,ResNum=43_A) 0 -1.79928 12.66785 -6.10485 L H-H1-0.100700(PDBName=HA,ResName=THR,ResNum=43_A) 0 0.24812 10.28759 -7.33479 L H-H-0.271900(PDBName=H,ResName=THR,ResNum=43_A) 0 -1.60414 9.98052 -5.54309 L H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=44_A) 0 2.4379 9.67733 -2.18606 L H-HC-0.045700(PDBName=2HB,ResName=LEU,ResNum=44_A) 0 2.00295 8.77148 -3.74264 L H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=44_A) 0 -0.26993 9.48453 -3.34159 L H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=44_A) 0 -0.7732 7.79973 -1.64473 L H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=44_A) 0 0.91916 7.74576 -1.21102 L H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=44_A) 0 0.40778 7.2297 -2.80007 L H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=44_A) 0 -0.91012 10.1372 -1.08045 L H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=44_A) 0 0.77756 10.19704 -0.6338 L H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=44_A) 0 0.14881 11.31172 -1.82347 L H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=44_A) 0 1.63613 11.70333 -3.36438 L H-H-0.271900(PDBName=H,ResName=LEU,ResNum=44_A) 0 1.26855 9.74653 -5.26148 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=45_A) 0 5.42123 14.17727 -2.64498 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=45_A) 0 5.78215 13.68339 -4.39394 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=45_A) 0 7.5716 13.79775 -2.05241 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=45_A) 0 7.95291 13.13405 -3.73964 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=45_A) 0 7.22349 15.90845 -3.04543 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=45_A) 0 7.86276 15.19809 -4.63411 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=45_A) 0 9.30502 15.2919 -2.0794 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=45_A) 0 9.90393 14.98101 -3.80591 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=45_A) 0 10.5486 17.14127 -2.97572 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=45_A) 0 8.98448 17.5305 -2.71215 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=45_A) 0 9.51218 17.25581 -4.23304 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=45_A) 0 6.06652 11.46873 -3.70779 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=45_A) 0 3.87016 11.47997 -2.25258 L H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=46_A) 0 7.93274 8.79891 0.8025 L H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=46_A) 0 8.23471 8.79678 -1.02595 L H-HA-0.133000(PDBName=HD1,ResName=PHE,ResNum=46_A) 0 5.62823 8.69368 1.59975 L H-HA-0.133000(PDBName=HD2,ResName=PHE,ResNum=46_A) 0 6.63042 8.06231 -2.45998 L H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=46_A) 0 3.37378 7.73335 1.17393 L H-HA-0.143000(PDBName=HE2,ResName=PHE,ResNum=46_A) 0 4.39739 7.09155 -2.86146 L H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=46_A) 0 2.78913 6.95985 -1.05718 L H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=46_A) 0 6.96545 10.96664 0.59468 L H-H-0.271900(PDBName=H,ResName=PHE,ResNum=46_A) 0 6.82422 10.20154 -1.9249 L H-HC-0.018700(PDBName=HB,ResName=ILE,ResNum=47_A) 0 9.95757 13.69346 2.58396 L H-HC-0.088200(PDBName=1HG2,ResName=ILE,ResNum=47_A) 0 12.73031 13.14985 2.31638 L H-HC-0.088200(PDBName=2HG2,ResName=ILE,ResNum=47_A) 0 11.96934 14.41002 3.25655 L H-HC-0.088200(PDBName=3HG2,ResName=ILE,ResNum=47_A) 0 12.43475 14.71577 1.60106 L H-HC-0.023600(PDBName=1HG1,ResName=ILE,ResNum=47_A) 0 9.31584 13.75005 0.2101 L H-HC-0.023600(PDBName=2HG1,ResName=ILE,ResNum=47_A) 0 11.0517 14.33037 -0.0769 L H-HC-0.018600(PDBName=1HD1,ResName=ILE,ResNum=47_A) 0 9.87736 15.8627 1.89618 L H-HC-0.018600(PDBName=2HD1,ResName=ILE,ResNum=47_A) 0 8.74627 15.79905 0.56645 L H-HC-0.018600(PDBName=3HD1,ResName=ILE,ResNum=47_A) 0 10.38419 16.34622 0.29554 L H-H1-0.086900(PDBName=HA,ResName=ILE,ResNum=47_A) 0 11.31986 11.75763 0.70088 L 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H-H-0.271900(PDBName=H,ResName=THR,ResNum=49_A) 0 13.16187 10.86601 6.32453 L H-H1-0.004300(PDBName=HB,ResName=THR,ResNum=50_A) 0 16.906 9.41034 9.55466 L H-HC-0.064200(PDBName=1HG2,ResName=THR,ResNum=50_A) 0 14.81409 9.06242 10.8228 L H-HC-0.064200(PDBName=2HG2,ResName=THR,ResNum=50_A) 0 15.33966 10.72598 10.91583 L H-HC-0.064200(PDBName=3HG2,ResName=THR,ResNum=50_A) 0 14.033 10.28047 9.84433 L H-HO-0.410200(PDBName=HG1,ResName=THR,ResNum=50_A) 0 15.22008 7.89993 8.85701 L H-H1-0.100700(PDBName=HA,ResName=THR,ResNum=50_A) 0 16.26442 11.83375 9.00141 L H-H-0.271900(PDBName=H,ResName=THR,ResNum=50_A) 0 14.29625 10.7641 7.85211 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=51_A) 0 19.40138 10.47726 6.08958 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=51_A) 0 18.84121 11.86053 4.99029 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=51_A) 0 16.83618 10.42258 5.95023 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=52_A) 0 21.27218 7.53242 3.52349 L 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H-HC-0.079100(PDBName=3HG2,ResName=VAL,ResNum=55_A) 0 13.41604 0.65894 1.90109 L H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=55_A) 0 16.82247 -0.79847 1.80452 L H-H-0.271900(PDBName=H,ResName=VAL,ResNum=55_A) 0 15.91479 0.99495 3.60743 L H-HC-0.025300(PDBName=1HB,ResName=PRO,ResNum=56_A) 0 14.27313 -1.31415 -2.72576 L H-HC-0.025300(PDBName=2HB,ResName=PRO,ResNum=56_A) 0 15.64057 -0.44621 -3.62548 L H-HC-0.021300(PDBName=1HG,ResName=PRO,ResNum=56_A) 0 16.07199 -2.71171 -2.42085 L H-HC-0.021300(PDBName=2HG,ResName=PRO,ResNum=56_A) 0 17.19005 -1.26217 -2.13177 L H-H1-0.039100(PDBName=1HD,ResName=PRO,ResNum=56_A) 0 16.61678 -1.91879 0.0204 L H-H1-0.039100(PDBName=2HD,ResName=PRO,ResNum=56_A) 0 14.86125 -2.20118 -0.50233 L H-H1-0.064100(PDBName=HA,ResName=PRO,ResNum=56_A) 0 15.709 1.20436 -2.02099 L H-HC-0.033900(PDBName=1HB,ResName=TRP,ResNum=57_A) 0 11.15548 4.20465 -3.42542 L H-HC-0.033900(PDBName=2HB,ResName=TRP,ResNum=57_A) 0 12.85295 3.76415 -4.02489 L H-H4-0.206200(PDBName=HD1,ResName=TRP,ResNum=57_A) 0 14.71935 5.32348 -3.36429 L H-H-0.341200(PDBName=HE1,ResName=TRP,ResNum=57_A) 0 14.87687 6.58357 -1.25014 L H-HA-0.170000(PDBName=HE3,ResName=TRP,ResNum=57_A) 0 10.14742 5.07864 -1.07675 L H-HA-0.144700(PDBName=HZ3,ResName=TRP,ResNum=57_A) 0 9.58861 6.76204 0.62129 L H-HA-0.157200(PDBName=HZ2,ResName=TRP,ResNum=57_A) 0 13.39713 8.63649 0.14455 L H-HA-0.141700(PDBName=HH2,ResName=TRP,ResNum=57_A) 0 11.20732 8.51392 1.23003 L H-H1-0.112300(PDBName=HA,ResName=TRP,ResNum=57_A) 0 11.8894 2.95902 -1.3643 L H-H-0.271900(PDBName=H,ResName=TRP,ResNum=57_A) 0 13.99925 2.74201 -1.68321 L H-HC-0.025300(PDBName=1HB,ResName=PRO,ResNum=58_A) 0 11.37771 -1.56481 -5.15936 L H-HC-0.025300(PDBName=2HB,ResName=PRO,ResNum=58_A) 0 10.18184 -0.80554 -6.35482 L H-HC-0.021300(PDBName=1HG,ResName=PRO,ResNum=58_A) 0 12.75578 -0.38647 -6.46961 L H-HC-0.021300(PDBName=2HG,ResName=PRO,ResNum=58_A) 0 11.50911 0.9728 -6.65528 L 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H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=60_A) 0 10.53075 0.61303 1.48775 L H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=60_A) 0 11.16817 2.08405 3.38502 L H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=60_A) 0 9.61804 2.88044 3.2626 L H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=60_A) 0 10.76838 3.00426 1.9538 L H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=60_A) 0 10.17556 -0.08867 3.79716 L H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=60_A) 0 8.55792 0.56732 3.73468 L H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=60_A) 0 8.99685 -0.77385 2.70443 L H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=60_A) 0 7.61777 -0.43729 1.14048 L H-H-0.271900(PDBName=H,ResName=LEU,ResNum=60_A) 0 9.78096 -0.08555 -0.13492 L H-HC--0.029700(PDBName=HB,ResName=VAL,ResNum=61_A) 0 5.73244 -0.31479 -3.85586 L H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=61_A) 0 3.4152 1.28833 -3.86693 L H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=61_A) 0 3.82358 -0.02881 -4.94004 L 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8.31866 4.8627 0.18515 L H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=64_A) 0 6.85896 5.14877 4.16772 L H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=64_A) 0 8.73292 5.16907 2.60335 L H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=64_A) 0 2.84548 4.03122 2.67332 L H-H-0.271900(PDBName=H,ResName=PHE,ResNum=64_A) 0 4.1745 2.29631 2.20629 L H-HC(PDBName=1HB2,ResName=CSY,ResNum=66_A) 0 -0.40812 -2.4011 -1.53312 H H-HA(PDBName=HD1,ResName=CSY,ResNum=66_A) 0 0.49862 -0.21694 -4.0498 H H-HA(PDBName=HD2,ResName=CSY,ResNum=66_A) 0 -1.07877 -4.11346 -3.29753 H H-HA(PDBName=HE1,ResName=CSY,ResNum=66_A) 0 1.40551 -1.02426 -6.23222 H H-HA(PDBName=HE2,ResName=CSY,ResNum=66_A) 0 -0.20725 -4.9083 -5.39938 H H-HO(PDBName=HH,ResName=CSY,ResNum=66_A) 0 0.93319 -4.40912 -7.27128 H H-H1(PDBName=1HA3,ResName=CSY,ResNum=66_A) 0 -1.65615 0.44928 1.83226 H H-H1(PDBName=2HA3,ResName=CSY,ResNum=66_A) 0 -0.5734 1.93677 1.61858 H H-HC--0.029700(PDBName=HB,ResName=VAL,ResNum=68_A) 0 -5.1209 5.69949 0.60756 L H-HC-0.079100(PDBName=1HG2,ResName=VAL,ResNum=68_A) 0 -3.23485 6.48227 -0.65045 L H-HC-0.079100(PDBName=2HG2,ResName=VAL,ResNum=68_A) 0 -2.55855 4.87109 -0.63506 L H-HC-0.079100(PDBName=3HG2,ResName=VAL,ResNum=68_A) 0 -4.06775 5.17755 -1.46222 L H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=68_A) 0 -3.25673 4.71093 2.51306 L H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=68_A) 0 -3.91196 6.3274 2.39952 L H-HC-0.079100(PDBName=3HG1,ResName=VAL,ResNum=68_A) 0 -2.43579 5.92222 1.55767 L H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=68_A) 0 -5.03664 3.5598 1.68805 L H-H-0.271900(PDBName=H,ResName=VAL,ResNum=68_A) 0 -3.73475 2.05198 0.03297 L H-HC-0.017100(PDBName=1HB,ResName=GLN,ResNum=69_A) 0 -6.69583 -0.57438 -0.01855 L H-HC-0.017100(PDBName=2HB,ResName=GLN,ResNum=69_A) 0 -7.24851 -0.79906 -1.77351 L H-HC-0.035200(PDBName=1HG,ResName=GLN,ResNum=69_A) 0 -4.49754 -0.27136 -0.89397 L H-HC-0.035200(PDBName=2HG,ResName=GLN,ResNum=69_A) 0 -5.16319 -0.90908 -2.50098 L H-H-0.425100(PDBName=1HE2,ResName=GLN,ResNum=69_A) 0 -4.19716 -4.02073 -1.47205 L H-H-0.425100(PDBName=2HE2,ResName=GLN,ResNum=69_A) 0 -3.39603 -2.72796 -2.0683 L H-H1-0.085000(PDBName=HA,ResName=GLN,ResNum=69_A) 0 -6.25992 1.40526 -2.18172 L H-H-0.271900(PDBName=H,ResName=GLN,ResNum=69_A) 0 -6.37355 1.77072 0.60844 L H-H1-0.111200(PDBName=1HB,ResName=CYS,ResNum=70_A) 0 -10.04901 3.33114 1.66576 L H-H1-0.111200(PDBName=2HB,ResName=CYS,ResNum=70_A) 0 -10.71024 4.73471 0.65278 L H-HS-0.193300(PDBName=HG,ResName=CYS,ResNum=70_A) 0 -8.82629 5.7966 2.40868 L H-H1-0.112400(PDBName=HA,ResName=CYS,ResNum=70_A) 0 -10.50548 2.51776 -0.48799 L H-H-0.271900(PDBName=H,ResName=CYS,ResNum=70_A) 0 -8.5951 1.88499 0.51417 L H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=71_A) 0 -6.61905 5.45343 -3.33202 L H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=71_A) 0 -7.47462 6.47031 -4.62254 L H-HA-0.133000(PDBName=HD1,ResName=PHE,ResNum=71_A) 0 -9.07916 8.17755 -3.76355 L H-HA-0.133000(PDBName=HD2,ResName=PHE,ResNum=71_A) 0 -6.10535 6.39651 -1.3164 L H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=71_A) 0 -9.24055 10.06457 -2.21447 L H-HA-0.143000(PDBName=HE2,ResName=PHE,ResNum=71_A) 0 -6.26534 8.28153 0.24966 L H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=71_A) 0 -7.83711 10.10763 -0.18527 L H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=71_A) 0 -9.55028 5.75709 -3.49172 L H-H-0.271900(PDBName=H,ResName=PHE,ResNum=71_A) 0 -8.11642 4.93235 -1.67541 L H-H1-0.035200(PDBName=1HB,ResName=SER,ResNum=72_A) 0 -10.47281 0.72134 -4.65163 L H-H1-0.035200(PDBName=2HB,ResName=SER,ResNum=72_A) 0 -9.68893 0.14599 -6.22964 L H-HO-0.427500(PDBName=HG,ResName=SER,ResNum=72_A) 0 -8.68117 -0.60451 -4.25504 L H-H1-0.084300(PDBName=HA,ResName=SER,ResNum=72_A) 0 -8.64483 2.25917 -6.44699 L H-H-0.271900(PDBName=H,ResName=SER,ResNum=72_A) 0 -8.40614 2.64154 -4.21395 L H-HC-0.032700(PDBName=1HB,ResName=ARG,ResNum=73_A) 0 -11.15955 3.89321 -9.98528 L H-HC-0.032700(PDBName=2HB,ResName=ARG,ResNum=73_A) 0 -11.22818 2.10085 -10.44942 L H-HC-0.028500(PDBName=1HG,ResName=ARG,ResNum=73_A) 0 -13.52578 3.93317 -10.28776 L H-HC-0.028500(PDBName=2HG,ResName=ARG,ResNum=73_A) 0 -13.35361 2.26487 -11.07746 L H-H1-0.068700(PDBName=1HD,ResName=ARG,ResNum=73_A) 0 -11.78014 4.50315 -12.00081 L H-H1-0.068700(PDBName=2HD,ResName=ARG,ResNum=73_A) 0 -13.55072 4.30741 -12.51458 L H-H-0.345600(PDBName=HE,ResName=ARG,ResNum=73_A) 0 -11.27074 2.68183 -13.23373 L H-H-0.447800(PDBName=1HH1,ResName=ARG,ResNum=73_A) 0 -14.77059 3.07244 -13.1229 L H-H-0.447800(PDBName=2HH1,ResName=ARG,ResNum=73_A) 0 -15.05517 1.84707 -14.31277 L H-H-0.447800(PDBName=1HH2,ResName=ARG,ResNum=73_A) 0 -11.68618 1.09363 -14.77157 L H-H-0.447800(PDBName=2HH2,ResName=ARG,ResNum=73_A) 0 -13.31261 0.73076 -15.24335 L H-H1-0.156000(PDBName=HA,ResName=ARG,ResNum=73_A) 0 -12.5881 3.3753 -8.15068 L H-H-0.274700(PDBName=H,ResName=ARG,ResNum=73_A) 0 -10.45125 1.55088 -7.96049 L H-HC-0.029500(PDBName=1HB,ResName=TYR,ResNum=74_A) 0 -15.57221 0.84024 -6.15184 L H-HC-0.029500(PDBName=2HB,ResName=TYR,ResNum=74_A) 0 -16.42166 -0.64012 -6.87454 L H-HA-0.169900(PDBName=HD1,ResName=TYR,ResNum=74_A) 0 -13.21993 0.47878 -5.32863 L H-HA-0.169900(PDBName=HD2,ResName=TYR,ResNum=74_A) 0 -15.94838 -2.71676 -5.99672 L H-HA-0.165600(PDBName=HE1,ResName=TYR,ResNum=74_A) 0 -11.86723 -0.968 -3.92385 L H-HA-0.165600(PDBName=HE2,ResName=TYR,ResNum=74_A) 0 -14.52907 -4.19374 -4.64465 L H-HO-0.399200(PDBName=HH,ResName=TYR,ResNum=74_A) 0 -12.76717 -4.30357 -3.29932 L H-H1-0.087600(PDBName=HA,ResName=TYR,ResNum=74_A) 0 -14.3764 -0.72041 -8.3135 L H-H-0.271900(PDBName=H,ResName=TYR,ResNum=74_A) 0 -13.67729 1.30967 -6.9641 L H-HC-0.025300(PDBName=1HB,ResName=PRO,ResNum=75_A) 0 -17.52288 -1.71278 -11.95463 L H-HC-0.025300(PDBName=2HB,ResName=PRO,ResNum=75_A) 0 -16.95048 -0.43327 -13.16768 L H-HC-0.021300(PDBName=1HG,ResName=PRO,ResNum=75_A) 0 -15.42495 -2.37509 -12.30471 L H-HC-0.021300(PDBName=2HG,ResName=PRO,ResNum=75_A) 0 -14.83955 -0.62678 -12.49088 L H-H1-0.039100(PDBName=1HD,ResName=PRO,ResNum=75_A) 0 -15.62681 -2.15099 -10.09094 L H-H1-0.039100(PDBName=2HD,ResName=PRO,ResNum=75_A) 0 -14.18204 -1.03293 -10.40041 L H-H1-0.064100(PDBName=HA,ResName=PRO,ResNum=75_A) 0 -17.0154 1.17653 -11.56523 L H-HC--0.012200(PDBName=1HB,ResName=ASP,ResNum=76_A) 0 -22.73708 1.33894 -10.83898 L H-HC--0.012200(PDBName=2HB,ResName=ASP,ResNum=76_A) 0 -21.6476 0.99881 -12.29889 L H-H1-0.088000(PDBName=HA,ResName=ASP,ResNum=76_A) 0 -20.65215 1.31441 -9.50915 L H-H-0.293600(PDBName=H,ResName=ASP,ResNum=76_A) 0 -19.14698 1.67963 -10.98316 L H-HC-0.036700(PDBName=1HB,ResName=HIS,ResNum=77_A) 0 -22.18868 -4.7202 -11.59401 L H-HC-0.036700(PDBName=2HB,ResName=HIS,ResNum=77_A) 0 -22.10809 -3.18358 -12.62673 L H-H4-0.186200(PDBName=HD2,ResName=HIS,ResNum=77_A) 0 -20.08618 -6.32826 -11.86393 L H-H-0.333900(PDBName=HE2,ResName=HIS,ResNum=77_A) 0 -17.86351 -6.03639 -13.15971 L H-H5-0.143500(PDBName=HE1,ResName=HIS,ResNum=77_A) 0 -17.65432 -3.69438 -14.09355 L H-H1-0.136000(PDBName=HA,ResName=HIS,ResNum=77_A) 0 -22.62456 -2.78764 -10.2677 L H-H-0.271900(PDBName=H,ResName=HIS,ResNum=77_A) 0 -20.06631 -1.77135 -10.79805 L H-HC-0.024100(PDBName=1HB,ResName=MET,ResNum=78_A) 0 -17.11211 -4.33622 -7.44104 L H-HC-0.024100(PDBName=2HB,ResName=MET,ResNum=78_A) 0 -17.33054 -3.10141 -8.80534 L H-H1-0.044000(PDBName=1HG,ResName=MET,ResNum=78_A) 0 -17.86843 -5.98901 -8.87687 L H-H1-0.044000(PDBName=2HG,ResName=MET,ResNum=78_A) 0 -17.92087 -4.73282 -10.23826 L H-H1-0.068400(PDBName=1HE,ResName=MET,ResNum=78_A) 0 -15.85209 -5.82238 -7.38899 L H-H1-0.068400(PDBName=2HE,ResName=MET,ResNum=78_A) 0 -14.71725 -6.90717 -8.15562 L H-H1-0.068400(PDBName=3HE,ResName=MET,ResNum=78_A) 0 -14.28813 -5.23323 -7.89858 L H-H1-0.088000(PDBName=HA,ResName=MET,ResNum=78_A) 0 -19.59749 -4.67323 -7.61422 L H-H-0.271900(PDBName=H,ResName=MET,ResNum=78_A) 0 -20.11842 -2.28279 -8.63863 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=79_A) 0 -20.54601 0.93367 -4.74546 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=79_A) 0 -21.29684 0.24153 -6.29192 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=79_A) 0 -18.54174 1.35187 -6.07188 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=79_A) 0 -19.58658 1.01216 -7.56515 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=79_A) 0 -19.52359 3.25137 -5.70004 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=79_A) 0 -20.98205 2.79636 -6.74823 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=79_A) 0 -19.81276 4.51752 -7.76014 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=79_A) 0 -19.40361 2.91413 -8.59558 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=79_A) 0 -17.56413 3.47562 -6.71615 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=79_A) 0 -17.73305 4.83711 -7.60057 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=79_A) 0 -17.37275 3.42481 -8.33633 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=79_A) 0 -18.70919 -0.72276 -5.32144 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=79_A) 0 -20.80505 -2.23019 -6.42766 L H-HC-0.032700(PDBName=1HB,ResName=ARG,ResNum=80_A) 0 -22.54173 -4.80154 -2.07632 L H-HC-0.032700(PDBName=2HB,ResName=ARG,ResNum=80_A) 0 -22.26363 -4.7719 -3.90902 L H-HC-0.028500(PDBName=1HG,ResName=ARG,ResNum=80_A) 0 -24.12872 -3.33723 -2.191 L H-HC-0.028500(PDBName=2HG,ResName=ARG,ResNum=80_A) 0 -23.53288 -2.69228 -3.82231 L H-H1-0.068700(PDBName=1HD,ResName=ARG,ResNum=80_A) 0 -25.76833 -4.15627 -3.34883 L H-H1-0.068700(PDBName=2HD,ResName=ARG,ResNum=80_A) 0 -24.4885 -5.31387 -4.02591 L H-H-0.345600(PDBName=HE,ResName=ARG,ResNum=80_A) 0 -24.92619 -2.82366 -5.40298 L H-H-0.447800(PDBName=1HH2,ResName=ARG,ResNum=80_A) 0 -25.5069 -2.91383 -7.55426 L H-H-0.447800(PDBName=2HH2,ResName=ARG,ResNum=80_A) 0 -26.03405 -4.40655 -8.2588 L H-H-0.447800(PDBName=1HH1,ResName=ARG,ResNum=80_A) 0 -25.7104 -6.26176 -5.30499 L H-H-0.447800(PDBName=2HH1,ResName=ARG,ResNum=80_A) 0 -26.14899 -6.31032 -6.97977 L H-H1-0.156000(PDBName=HA,ResName=ARG,ResNum=80_A) 0 -21.51431 -2.52352 -2.08608 L H-H-0.274700(PDBName=H,ResName=ARG,ResNum=80_A) 0 -21.85425 -2.20068 -4.33085 L H-HC-0.036700(PDBName=1HB,ResName=HIS,ResNum=81_A) 0 -16.58934 -6.44394 -3.29539 L H-HC-0.036700(PDBName=2HB,ResName=HIS,ResNum=81_A) 0 -17.27364 -5.2613 -4.5479 L H-H4-0.186200(PDBName=HD2,ResName=HIS,ResNum=81_A) 0 -18.39534 -8.42554 -2.53461 L H-H-0.333900(PDBName=HE2,ResName=HIS,ResNum=81_A) 0 -20.46325 -9.30042 -3.82624 L H-H5-0.143500(PDBName=HE1,ResName=HIS,ResNum=81_A) 0 -21.06816 -7.75412 -5.7355 L H-H1-0.136000(PDBName=HA,ResName=HIS,ResNum=81_A) 0 -18.09591 -5.44928 -1.67345 L H-H-0.271900(PDBName=H,ResName=HIS,ResNum=81_A) 0 -18.62945 -3.17211 -2.96474 L H-HC--0.012200(PDBName=1HB,ResName=ASP,ResNum=82_A) 0 -16.7991 -0.05313 -1.84565 L H-HC--0.012200(PDBName=2HB,ResName=ASP,ResNum=82_A) 0 -15.92549 -0.74347 -3.32715 L H-H1-0.088000(PDBName=HA,ResName=ASP,ResNum=82_A) 0 -14.79284 -2.22244 -1.84785 L H-H-0.293600(PDBName=H,ResName=ASP,ResNum=82_A) 0 -17.45657 -2.71918 -1.1512 L H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=83_A) 0 -14.48942 -4.62172 2.52684 L H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=83_A) 0 -13.02578 -3.71059 1.8468 L H-HA-0.133000(PDBName=HD2,ResName=PHE,ResNum=83_A) 0 -11.52553 -2.63042 3.26312 L H-HA-0.133000(PDBName=HD1,ResName=PHE,ResNum=83_A) 0 -14.97307 -4.53148 4.83656 L H-HA-0.143000(PDBName=HE2,ResName=PHE,ResNum=83_A) 0 -10.65728 -2.31223 5.53191 L H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=83_A) 0 -14.04528 -4.33174 7.10271 L H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=83_A) 0 -11.90227 -3.19299 7.45324 L H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=83_A) 0 -15.73678 -2.69346 2.55748 L H-H-0.271900(PDBName=H,ResName=PHE,ResNum=83_A) 0 -15.49036 -3.45609 0.46915 L H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=84_A) 0 -10.40953 1.01644 1.44391 L H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=84_A) 0 -11.66197 0.59176 0.14561 L H-HA-0.133000(PDBName=HD2,ResName=PHE,ResNum=84_A) 0 -11.35933 -1.23237 -1.14966 L H-HA-0.133000(PDBName=HD1,ResName=PHE,ResNum=84_A) 0 -9.14345 -0.84548 2.44821 L H-HA-0.143000(PDBName=HE2,ResName=PHE,ResNum=84_A) 0 -10.04759 -3.26869 -1.74603 L H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=84_A) 0 -7.80831 -2.83657 1.85063 L H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=84_A) 0 -8.31557 -4.08801 -0.21699 L H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=84_A) 0 -11.70126 -0.18485 3.01242 L H-H-0.271900(PDBName=H,ResName=PHE,ResNum=84_A) 0 -12.53506 -1.72777 1.65105 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=85_A) 0 -15.57237 4.527 0.54314 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=85_A) 0 -15.56635 2.79247 -0.10884 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=85_A) 0 -13.42811 4.80951 -0.31538 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=85_A) 0 -13.54806 3.12145 -1.07194 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=85_A) 0 -15.03661 5.60232 -1.67089 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=85_A) 0 -15.44724 3.89677 -2.26884 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=85_A) 0 -13.05203 5.50943 -2.84231 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=85_A) 0 -14.43861 5.05204 -3.98415 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=85_A) 0 -13.39444 2.80745 -2.84888 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=85_A) 0 -12.11519 3.64919 -3.41446 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=85_A) 0 -13.33619 3.24692 -4.42094 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=85_A) 0 -13.75883 3.85115 2.01192 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=85_A) 0 -14.38567 1.17852 1.35493 L H-H1-0.035200(PDBName=1HB,ResName=SER,ResNum=86_A) 0 -18.90283 0.3224 4.06113 L H-H1-0.035200(PDBName=2HB,ResName=SER,ResNum=86_A) 0 -17.97827 0.07988 2.47311 L H-HO-0.427500(PDBName=HG,ResName=SER,ResNum=86_A) 0 -16.43248 -0.32016 4.55378 L H-H1-0.084300(PDBName=HA,ResName=SER,ResNum=86_A) 0 -18.01932 2.40326 3.47279 L H-H-0.271900(PDBName=H,ResName=SER,ResNum=86_A) 0 -15.47439 1.19348 3.14732 L H-HC-0.060300(PDBName=1HB,ResName=ALA,ResNum=87_A) 0 -13.2753 0.99043 7.83428 L H-HC-0.060300(PDBName=2HB,ResName=ALA,ResNum=87_A) 0 -13.95165 -0.16697 6.71429 L H-HC-0.060300(PDBName=3HB,ResName=ALA,ResNum=87_A) 0 -13.0177 1.18324 6.1166 L H-H1-0.082300(PDBName=HA,ResName=ALA,ResNum=87_A) 0 -15.72926 1.3826 7.48176 L H-H-0.271900(PDBName=H,ResName=ALA,ResNum=87_A) 0 -15.51975 0.55312 5.27919 L H-HC-0.024100(PDBName=1HB,ResName=MET,ResNum=88_A) 0 -13.89195 7.18182 5.29266 L H-HC-0.024100(PDBName=2HB,ResName=MET,ResNum=88_A) 0 -14.87146 5.9378 4.32926 L H-H1-0.044000(PDBName=1HG,ResName=MET,ResNum=88_A) 0 -12.99002 4.48111 4.55765 L H-H1-0.044000(PDBName=2HG,ResName=MET,ResNum=88_A) 0 -12.59687 6.04198 3.63929 L H-H1-0.068400(PDBName=1HE,ResName=MET,ResNum=88_A) 0 -9.30077 4.69328 5.6163 L H-H1-0.068400(PDBName=2HE,ResName=MET,ResNum=88_A) 0 -10.60359 3.64228 5.11422 L H-H1-0.068400(PDBName=3HE,ResName=MET,ResNum=88_A) 0 -9.9839 4.85162 4.01577 L H-H1-0.088000(PDBName=HA,ResName=MET,ResNum=88_A) 0 -13.84545 5.63426 7.11592 L H-H-0.271900(PDBName=H,ResName=MET,ResNum=88_A) 0 -15.83364 4.05848 5.94347 L H-HC-0.025300(PDBName=1HB,ResName=PRO,ResNum=89_A) 0 -14.16855 9.83983 8.95259 L H-HC-0.025300(PDBName=2HB,ResName=PRO,ResNum=89_A) 0 -15.03016 9.99176 7.31865 L H-HC-0.021300(PDBName=1HG,ResName=PRO,ResNum=89_A) 0 -15.97612 8.84322 9.87443 L H-HC-0.021300(PDBName=2HG,ResName=PRO,ResNum=89_A) 0 -16.73694 10.14577 8.79692 L H-H1-0.039100(PDBName=1HD,ResName=PRO,ResNum=89_A) 0 -17.4204 7.55624 8.74828 L H-H1-0.039100(PDBName=2HD,ResName=PRO,ResNum=89_A) 0 -17.32486 8.63774 7.24591 L H-H1-0.064100(PDBName=HA,ResName=PRO,ResNum=89_A) 0 -13.77636 7.89372 7.01888 L H-HC--0.017300(PDBName=1HB,ResName=GLU,ResNum=90_A) 0 -13.77217 5.1634 12.82651 L H-HC--0.017300(PDBName=2HB,ResName=GLU,ResNum=90_A) 0 -14.58834 4.48024 11.30859 L 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H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=120_A) 0 -3.37592 10.20133 5.92962 L H-H-0.271900(PDBName=H,ResName=VAL,ResNum=120_A) 0 -5.84481 10.57183 6.64164 L H-HC-0.079700(PDBName=1HB,ResName=ASN,ResNum=121_A) 0 -0.75845 6.70062 4.80839 L H-HC-0.079700(PDBName=2HB,ResName=ASN,ResNum=121_A) 0 -2.46492 6.05209 4.49133 L H-H-0.419600(PDBName=1HD2,ResName=ASN,ResNum=121_A) 0 -1.88994 4.39947 6.7406 L H-H-0.419600(PDBName=2HD2,ResName=ASN,ResNum=121_A) 0 -0.45976 3.62905 6.57465 L H-H1-0.104800(PDBName=HA,ResName=ASN,ResNum=121_A) 0 -2.75433 5.8883 6.85968 L H-H-0.271900(PDBName=H,ResName=ASN,ResNum=121_A) 0 -1.94754 8.46124 6.9048 L H-HC-0.032700(PDBName=1HB,ResName=ARG,ResNum=122_A) 0 0.56992 6.93433 11.5526 L H-HC-0.032700(PDBName=2HB,ResName=ARG,ResNum=122_A) 0 -1.12587 6.22678 11.30544 L H-HC-0.028500(PDBName=1HG,ResName=ARG,ResNum=122_A) 0 -1.80907 8.14968 10.31951 L H-HC-0.028500(PDBName=2HG,ResName=ARG,ResNum=122_A) 0 -0.10129 8.85453 10.46674 L 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H-H-0.419600(PDBName=2HD2,ResName=ASN,ResNum=149_A) 0 -5.58203 -7.65783 -11.96304 L H-H1-0.104800(PDBName=HA,ResName=ASN,ResNum=149_A) 0 -4.00337 -7.27452 -9.32757 L H-H-0.271900(PDBName=H,ResName=ASN,ResNum=149_A) 0 -1.51498 -8.37372 -8.97918 L H-HC--0.029700(PDBName=HB,ResName=VAL,ResNum=150_A) 0 -5.26746 -5.95169 -5.35555 L H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=150_A) 0 -4.83264 -7.44334 -3.05846 L H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=150_A) 0 -3.96197 -5.93824 -2.88132 L H-HC-0.079100(PDBName=3HG1,ResName=VAL,ResNum=150_A) 0 -5.67322 -5.92172 -3.23528 L H-HC-0.079100(PDBName=1HG2,ResName=VAL,ResNum=150_A) 0 -3.2284 -4.69425 -4.73403 L H-HC-0.079100(PDBName=2HG2,ResName=VAL,ResNum=150_A) 0 -2.33902 -6.19656 -4.67681 L H-HC-0.079100(PDBName=3HG2,ResName=VAL,ResNum=150_A) 0 -2.98905 -5.62424 -6.19369 L H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=150_A) 0 -3.49592 -8.32798 -5.01063 L H-H-0.271900(PDBName=H,ResName=VAL,ResNum=150_A) 0 -5.15632 -7.95135 -7.21033 L H-HC-0.029500(PDBName=1HB,ResName=TYR,ResNum=151_A) 0 -5.32798 -12.34337 -4.07403 L H-HC-0.029500(PDBName=2HB,ResName=TYR,ResNum=151_A) 0 -7.11218 -12.75375 -4.36398 L H-HA-0.169900(PDBName=HD1,ResName=TYR,ResNum=151_A) 0 -7.91499 -13.05117 -6.56355 L H-HA-0.169900(PDBName=HD2,ResName=TYR,ResNum=151_A) 0 -3.89129 -11.92405 -5.94175 L H-HA-0.165600(PDBName=HE1,ResName=TYR,ResNum=151_A) 0 -7.43543 -13.4663 -8.93917 L H-HA-0.165600(PDBName=HE2,ResName=TYR,ResNum=151_A) 0 -3.41003 -12.36173 -8.32647 L H-HO-0.399200(PDBName=HH,ResName=TYR,ResNum=151_A) 0 -4.21914 -12.84815 -10.31188 L H-H1-0.087600(PDBName=HA,ResName=TYR,ResNum=151_A) 0 -7.37781 -10.45971 -5.07246 L H-H-0.271900(PDBName=H,ResName=TYR,ResNum=151_A) 0 -5.09796 -9.6707 -3.68898 L H-HC-0.018700(PDBName=HB,ResName=ILE,ResNum=152_A) 0 -10.62264 -8.59567 -2.83692 L H-HC-0.088200(PDBName=1HG2,ResName=ILE,ResNum=152_A) 0 -10.73004 -8.83771 -0.03397 L H-HC-0.088200(PDBName=2HG2,ResName=ILE,ResNum=152_A) 0 -10.44512 -7.15443 -0.40498 L H-HC-0.088200(PDBName=3HG2,ResName=ILE,ResNum=152_A) 0 -11.82599 -7.97851 -1.08935 L H-HC-0.023600(PDBName=1HG1,ResName=ILE,ResNum=152_A) 0 -8.2589 -7.36676 -1.47869 L H-HC-0.023600(PDBName=2HG1,ResName=ILE,ResNum=152_A) 0 -8.50323 -7.67768 -3.28926 L H-HC-0.018600(PDBName=1HD1,ResName=ILE,ResNum=152_A) 0 -10.52688 -6.08843 -2.34122 L H-HC-0.018600(PDBName=2HD1,ResName=ILE,ResNum=152_A) 0 -9.02685 -5.40009 -1.76772 L H-HC-0.018600(PDBName=3HD1,ResName=ILE,ResNum=152_A) 0 -9.25705 -5.69314 -3.47495 L H-H1-0.086900(PDBName=HA,ResName=ILE,ResNum=152_A) 0 -8.58433 -9.7934 -0.9448 L H-H-0.271900(PDBName=H,ResName=ILE,ResNum=152_A) 0 -8.95609 -11.06583 -3.274 L H-HC-0.024100(PDBName=1HB,ResName=MET,ResNum=153_A) 0 -10.24116 -13.61757 1.28815 L H-HC-0.024100(PDBName=2HB,ResName=MET,ResNum=153_A) 0 -11.80896 -14.26396 0.54052 L H-H1-0.044000(PDBName=1HG,ResName=MET,ResNum=153_A) 0 -9.32609 -13.52221 -0.85079 L H-H1-0.044000(PDBName=2HG,ResName=MET,ResNum=153_A) 0 -10.85738 -14.34433 -1.49395 L H-H1-0.068400(PDBName=1HE,ResName=MET,ResNum=153_A) 0 -8.54247 -16.73228 1.52864 L H-H1-0.068400(PDBName=2HE,ResName=MET,ResNum=153_A) 0 -9.88253 -15.65237 1.82889 L H-H1-0.068400(PDBName=3HE,ResName=MET,ResNum=153_A) 0 -8.30775 -15.00363 1.43701 L H-H1-0.088000(PDBName=HA,ResName=MET,ResNum=153_A) 0 -12.22936 -12.21077 -0.42949 L H-H-0.271900(PDBName=H,ResName=MET,ResNum=153_A) 0 -10.42851 -10.54181 0.34137 L H-HC-0.060300(PDBName=1HB,ResName=ALA,ResNum=154_A) 0 -15.75378 -11.41233 4.07481 L H-HC-0.060300(PDBName=2HB,ResName=ALA,ResNum=154_A) 0 -15.63257 -12.66739 2.86453 L H-HC-0.060300(PDBName=3HB,ResName=ALA,ResNum=154_A) 0 -15.70543 -10.99057 2.37998 L H-H1-0.082300(PDBName=HA,ResName=ALA,ResNum=154_A) 0 -13.52196 -10.58366 3.43277 L H-H-0.271900(PDBName=H,ResName=ALA,ResNum=154_A) 0 -13.30608 -12.92758 1.85823 L H-HC--0.012200(PDBName=1HB,ResName=ASP,ResNum=155_A) 0 -11.62277 -11.68582 7.69153 L H-HC--0.012200(PDBName=2HB,ResName=ASP,ResNum=155_A) 0 -10.92476 -12.81067 6.39308 L H-H1-0.088000(PDBName=HA,ResName=ASP,ResNum=155_A) 0 -13.08148 -13.8822 6.40262 L H-H-0.293600(PDBName=H,ResName=ASP,ResNum=155_A) 0 -14.05345 -11.5705 5.62239 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=156_A) 0 -17.61666 -14.0932 7.85063 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=156_A) 0 -17.91698 -12.61663 6.77133 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=156_A) 0 -18.83397 -13.26909 9.47608 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=156_A) 0 -18.76815 -11.56022 8.7622 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=156_A) 0 -20.37558 -13.8682 7.86319 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=156_A) 0 -20.33197 -12.14021 7.19552 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=156_A) 0 -21.12499 -12.92727 9.9259 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=156_A) 0 -22.27533 -12.54779 8.52335 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=156_A) 0 -21.95018 -10.6822 9.98636 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=156_A) 0 -20.33864 -10.73702 9.72838 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=156_A) 0 -21.35149 -10.40256 8.49221 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=156_A) 0 -16.43686 -11.35977 8.05678 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=156_A) 0 -15.1727 -13.87688 7.68355 L H-HC-0.017100(PDBName=1HB,ResName=GLN,ResNum=157_A) 0 -14.67937 -15.86036 12.51227 L H-HC-0.017100(PDBName=2HB,ResName=GLN,ResNum=157_A) 0 -14.01226 -15.69354 10.7914 L H-HC-0.035200(PDBName=1HG,ResName=GLN,ResNum=157_A) 0 -15.46352 -17.67971 11.4205 L H-HC-0.035200(PDBName=2HG,ResName=GLN,ResNum=157_A) 0 -15.86387 -16.66083 9.9241 L H-H-0.425100(PDBName=1HE2,ResName=GLN,ResNum=157_A) 0 -16.51777 -16.80713 13.26587 L H-H-0.425100(PDBName=2HE2,ResName=GLN,ResNum=157_A) 0 -18.00733 -17.42815 13.02177 L H-H1-0.085000(PDBName=HA,ResName=GLN,ResNum=157_A) 0 -16.39059 -14.27129 11.8392 L H-H-0.271900(PDBName=H,ResName=GLN,ResNum=157_A) 0 -16.17828 -14.53847 9.5954 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=158_A) 0 -10.78613 -11.09995 12.16246 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=158_A) 0 -11.33725 -11.98957 10.63187 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=158_A) 0 -10.99397 -13.07567 13.33835 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=158_A) 0 -11.4087 -13.93996 11.75311 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=158_A) 0 -8.99631 -12.38949 11.92897 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=158_A) 0 -9.36561 -14.04192 11.1759 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=158_A) 0 -9.47974 -14.47796 13.76168 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=158_A) 0 -8.04404 -13.32303 13.56075 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=158_A) 0 -7.42418 -15.59982 13.45304 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=158_A) 0 -8.45674 -15.84282 12.2117 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=158_A) 0 -7.19223 -14.8251 12.03339 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=158_A) 0 -12.97497 -11.63459 13.09612 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=158_A) 0 -13.05171 -13.23308 11.05761 L H-HC-0.079700(PDBName=1HB,ResName=ASN,ResNum=159_A) 0 -15.69581 -8.46191 12.8129 L H-HC-0.079700(PDBName=2HB,ResName=ASN,ResNum=159_A) 0 -14.09903 -7.56973 12.51294 L H-H-0.419600(PDBName=1HD2,ResName=ASN,ResNum=159_A) 0 -17.00082 -7.45325 10.83678 L H-H-0.419600(PDBName=2HD2,ResName=ASN,ResNum=159_A) 0 -17.71955 -6.3364 11.7862 L H-H1-0.104800(PDBName=HA,ResName=ASN,ResNum=159_A) 0 -15.86552 -8.7079 10.39918 L H-H-0.271900(PDBName=H,ResName=ASN,ResNum=159_A) 0 -14.99591 -10.28535 11.83787 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=160_A) 0 -11.66975 -7.63838 8.39647 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=160_A) 0 -13.20901 -6.90585 7.66991 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=160_A) 0 -12.77304 -9.05337 9.39851 L H-HC-0.018700(PDBName=HB,ResName=ILE,ResNum=161_A) 0 -10.54033 -8.41144 2.70143 L H-HC-0.088200(PDBName=1HG2,ResName=ILE,ResNum=161_A) 0 -13.03204 -7.99528 4.0033 L H-HC-0.088200(PDBName=2HG2,ResName=ILE,ResNum=161_A) 0 -12.54925 -6.46676 3.3063 L H-HC-0.088200(PDBName=3HG2,ResName=ILE,ResNum=161_A) 0 -12.69166 -7.88351 2.29337 L H-HC-0.023600(PDBName=1HG1,ResName=ILE,ResNum=161_A) 0 -10.60214 -5.99647 4.41791 L H-HC-0.023600(PDBName=2HG1,ResName=ILE,ResNum=161_A) 0 -9.09653 -6.9154 3.84731 L H-HC-0.018600(PDBName=1HD1,ResName=ILE,ResNum=161_A) 0 -9.44743 -4.85906 2.62405 L H-HC-0.018600(PDBName=2HD1,ResName=ILE,ResNum=161_A) 0 -11.03815 -5.41877 2.16808 L H-HC-0.018600(PDBName=3HD1,ResName=ILE,ResNum=161_A) 0 -9.61864 -6.28472 1.6296 L H-H1-0.086900(PDBName=HA,ResName=ILE,ResNum=161_A) 0 -11.48631 -9.6123 4.65049 L H-H-0.271900(PDBName=H,ResName=ILE,ResNum=161_A) 0 -10.53664 -8.23127 6.63269 L H-HC-0.036200(PDBName=1HB,ResName=LYS,ResNum=162_A) 0 -6.8499 -12.75318 3.922 L H-HC-0.036200(PDBName=2HB,ResName=LYS,ResNum=162_A) 0 -8.69124 -12.76331 3.71664 L H-HC-0.010300(PDBName=1HG,ResName=LYS,ResNum=162_A) 0 -7.04162 -12.5706 6.11326 L H-HC-0.010300(PDBName=2HG,ResName=LYS,ResNum=162_A) 0 -8.87405 -12.33158 5.97853 L H-HC-0.062100(PDBName=1HD,ResName=LYS,ResNum=162_A) 0 -8.11298 -14.51927 6.83004 L H-HC-0.062100(PDBName=2HD,ResName=LYS,ResNum=162_A) 0 -9.08124 -14.53926 5.25002 L H-HP-0.113500(PDBName=1HE,ResName=LYS,ResNum=162_A) 0 -7.26026 -16.15074 5.41123 L H-HP-0.113500(PDBName=2HE,ResName=LYS,ResNum=162_A) 0 -7.09656 -14.86687 4.08494 L H-H-0.340000(PDBName=1HZ,ResName=LYS,ResNum=162_A) 0 -5.76253 -14.08 6.30666 L H-H-0.340000(PDBName=2HZ,ResName=LYS,ResNum=162_A) 0 -5.28494 -15.61535 6.02005 L H-H-0.340000(PDBName=3HZ,ResName=LYS,ResNum=162_A) 0 -5.14031 -14.48292 4.85169 L H-H1-0.142600(PDBName=HA,ResName=LYS,ResNum=162_A) 0 -7.11913 -10.43333 4.65326 L H-H-0.274700(PDBName=H,ResName=LYS,ResNum=162_A) 0 -9.66363 -11.05524 4.5336 L H-HC--0.029700(PDBName=HB,ResName=VAL,ResNum=163_A) 0 -4.88664 -8.01515 1.75995 L H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=163_A) 0 -4.98542 -6.76216 -0.29053 L H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=163_A) 0 -4.05061 -8.2293 -0.45387 L 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H-HC-0.079100(PDBName=2HG2,ResName=VAL,ResNum=224_A) 0 -3.85123 0.7203 -7.37212 L H-HC-0.079100(PDBName=3HG2,ResName=VAL,ResNum=224_A) 0 -4.31709 2.40143 -7.47518 L H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=224_A) 0 -6.2835 -0.1527 -5.72714 L H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=224_A) 0 -5.71138 -1.03524 -7.1226 L H-HC-0.079100(PDBName=3HG1,ResName=VAL,ResNum=224_A) 0 -7.37448 -0.50234 -7.04649 L H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=224_A) 0 -5.51669 0.06577 -9.29552 L H-H-0.271900(PDBName=H,ResName=VAL,ResNum=224_A) 0 -5.47211 2.74401 -8.86748 L H-H1-0.004300(PDBName=HB,ResName=THR,ResNum=225_A) 0 -8.75083 -1.54561 -12.22388 L H-HC-0.064200(PDBName=1HG2,ResName=THR,ResNum=225_A) 0 -11.38813 -0.67004 -11.5404 L H-HC-0.064200(PDBName=2HG2,ResName=THR,ResNum=225_A) 0 -10.90239 -1.50892 -12.99389 L H-HC-0.064200(PDBName=3HG2,ResName=THR,ResNum=225_A) 0 -10.88153 0.23754 -12.94458 L H-HO-0.410200(PDBName=HG1,ResName=THR,ResNum=225_A) 0 -8.50077 1.10037 -11.59786 L H-H1-0.100700(PDBName=HA,ResName=THR,ResNum=225_A) 0 -9.88615 0.00547 -9.91267 L H-H-0.271900(PDBName=H,ResName=THR,ResNum=225_A) 0 -7.73294 -1.09092 -9.14719 L H-HC-0.060300(PDBName=1HB,ResName=ALA,ResNum=226_A) 0 -12.97044 -4.14273 -7.54751 L H-HC-0.060300(PDBName=2HB,ResName=ALA,ResNum=226_A) 0 -12.09262 -2.74787 -6.96665 L H-HC-0.060300(PDBName=3HB,ResName=ALA,ResNum=226_A) 0 -13.29366 -2.56262 -8.22181 L H-H1-0.082300(PDBName=HA,ResName=ALA,ResNum=226_A) 0 -10.69281 -4.06362 -8.48272 L H-H-0.271900(PDBName=H,ResName=ALA,ResNum=226_A) 0 -10.70411 -1.71161 -8.40057 L H-HC-0.060300(PDBName=1HB,ResName=ALA,ResNum=227_A) 0 -10.45899 -5.95593 -11.88276 L H-HC-0.060300(PDBName=2HB,ResName=ALA,ResNum=227_A) 0 -11.05823 -7.55013 -12.27188 L H-HC-0.060300(PDBName=3HB,ResName=ALA,ResNum=227_A) 0 -11.66092 -6.15569 -13.13521 L H-H1-0.082300(PDBName=HA,ResName=ALA,ResNum=227_A) 0 -13.29914 -5.90258 -11.58878 L H-H-0.271900(PDBName=H,ResName=ALA,ResNum=227_A) 0 -12.55282 -5.73701 -9.28947 L H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=228_A) 0 -13.07365 -10.10444 -10.39079 L H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=228_A) 0 -13.54372 -10.30262 -12.17254 L H-H-0.271900(PDBName=H,ResName=GLY,ResNum=228_A) 0 -14.50964 -8.0874 -11.25642 L H-HC-0.018700(PDBName=HB,ResName=ILE,ResNum=229_A) 0 -17.42553 -8.09435 -8.8126 L H-HC-0.088200(PDBName=1HG2,ResName=ILE,ResNum=229_A) 0 -19.46934 -8.75056 -7.58408 L H-HC-0.088200(PDBName=2HG2,ResName=ILE,ResNum=229_A) 0 -19.57962 -10.19749 -8.55655 L H-HC-0.088200(PDBName=3HG2,ResName=ILE,ResNum=229_A) 0 -19.77004 -8.62778 -9.30059 L H-HC-0.023600(PDBName=1HG1,ResName=ILE,ResNum=229_A) 0 -17.48779 -10.81574 -7.60318 L H-HC-0.023600(PDBName=2HG1,ResName=ILE,ResNum=229_A) 0 -15.96555 -9.81047 -7.93142 L H-HC-0.018600(PDBName=1HD1,ResName=ILE,ResNum=229_A) 0 -16.583 -9.82899 -5.61527 L H-HC-0.018600(PDBName=2HD1,ResName=ILE,ResNum=229_A) 0 -18.1552 -9.19778 -6.04476 L H-HC-0.018600(PDBName=3HD1,ResName=ILE,ResNum=229_A) 0 -16.72001 -8.25086 -6.3543 L H-H1-0.086900(PDBName=HA,ResName=ILE,ResNum=229_A) 0 -17.47637 -10.795 -10.09375 L H-H-0.271900(PDBName=H,ResName=ILE,ResNum=229_A) 0 -15.68138 -8.8671 -9.81552 L H-H1-0.004300(PDBName=HB,ResName=THR,ResNum=230_A) 0 -20.97218 -9.98281 -14.58786 L H-HC-0.064200(PDBName=1HG2,ResName=THR,ResNum=230_A) 0 -18.30045 -9.25963 -13.91807 L H-HC-0.064200(PDBName=2HG2,ResName=THR,ResNum=230_A) 0 -18.2218 -10.74526 -14.83537 L H-HC-0.064200(PDBName=3HG2,ResName=THR,ResNum=230_A) 0 -19.00356 -9.33788 -15.51579 L H-HO-0.410200(PDBName=HG1,ResName=THR,ResNum=230_A) 0 -20.03919 -12.03905 -13.03812 L H-H1-0.100700(PDBName=HA,ResName=THR,ResNum=230_A) 0 -20.35253 -8.69304 -12.62223 L H-H-0.271900(PDBName=H,ResName=THR,ResNum=230_A) 0 -19.67256 -10.51654 -10.9116 L H-HC-0.062000(PDBName=1HB,ResName=HIS,ResNum=231_A) 0 -23.80935 -12.7468 -9.10578 L H-HC-0.062000(PDBName=2HB,ResName=HIS,ResNum=231_A) 0 -22.40281 -13.14178 -10.2466 L H-H4-0.195700(PDBName=HD2,ResName=HIS,ResNum=231_A) 0 -23.03492 -11.91956 -6.59312 L H-H-0.331900(PDBName=HE2,ResName=HIS,ResNum=231_A) 0 -20.70353 -12.10112 -5.46476 L H-H5-0.144800(PDBName=HE1,ResName=HIS,ResNum=231_A) 0 -18.93395 -12.78096 -7.13536 L H-H1-0.165000(PDBName=HA,ResName=HIS,ResNum=231_A) 0 -23.76335 -11.25059 -11.02737 L H-H-0.268100(PDBName=H,ResName=HIS,ResNum=231_A) 0 -21.47702 -9.96719 -10.2492 L O-O2--0.806500(PDBName=OXT,ResName=HIS,ResNum=231_A) 0 -24.92222 -10.29812 -8.70247 L H-H1(PDBName=HA1,ResName=CSY,ResNum=66_A) 0 -0.74521 3.50821 -0.70042 H H-H(PDBName=H1,ResName=CSY,ResNum=66_A) 0 1.20031 1.92832 0.34168 H H-H1-0.100700(PDBName=1HB1,ResName=CSY,ResNum=66_A) 0 1.02702 4.3872 -2.06323 H H-H1-0.100700(PDBName=2HB1,ResName=CSY,ResNum=66_A) 0 1.1226 2.68272 -2.78423 H H-HO-0.410200(PDBName=HG2,ResName=CSY,ResNum=66_A) 0 -1.40705 3.58959 -2.37433 H I= 1 IAn= 7 Valence= 4. JB= 1 J= 2 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1835 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1836 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1837 IAn= 1 IBT= 1 Dist= 1.00D+00 I= 3 IAn= 6 Valence= 5. JB= 1 J= 4 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 7 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 2 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 7 IAn= 7 Valence= 4. JB= 1 J= 8 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1850 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 3 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 9 IAn= 6 Valence= 5. JB= 1 J= 10 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 16 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 8 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 15 IAn= 7 Valence= 4. JB= 1 J= 1846 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1847 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1848 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 14 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 16 IAn= 7 Valence= 4. JB= 1 J= 17 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1853 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 9 IAn= 6 IBT=12 Dist= 1.32D+00 I= 18 IAn= 6 Valence= 5. JB= 1 J= 19 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 20 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 17 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 20 IAn= 7 Valence= 4. JB= 1 J= 21 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1859 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 18 IAn= 6 IBT=12 Dist= 1.34D+00 I= 22 IAn= 6 Valence= 5. JB= 1 J= 23 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 29 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 21 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 26 IAn= 6 Valence= 5. JB= 1 J= 27 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 28 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 25 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 29 IAn= 7 Valence= 4. JB= 1 J= 30 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1865 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 22 IAn= 6 IBT=12 Dist= 1.33D+00 I= 31 IAn= 6 Valence= 5. JB= 1 J= 32 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 38 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 30 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 35 IAn= 6 Valence= 5. JB= 1 J= 36 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 37 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 34 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 38 IAn= 7 Valence= 4. JB= 1 J= 39 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1876 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 31 IAn= 6 IBT=12 Dist= 1.33D+00 I= 40 IAn= 6 Valence= 5. JB= 1 J= 41 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 46 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 39 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 46 IAn= 7 Valence= 4. JB= 1 J= 47 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1885 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 40 IAn= 6 IBT=12 Dist= 1.33D+00 I= 48 IAn= 6 Valence= 5. JB= 1 J= 49 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 57 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 47 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 51 IAn= 6 Valence= 5. JB= 1 J= 52 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 53 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 50 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 52 IAn= 6 Valence= 5. JB= 1 J= 54 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 1879 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 51 IAn= 6 IBT=12 Dist= 1.39D+00 I= 53 IAn= 6 Valence= 5. JB= 1 J= 55 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 1880 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 51 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 54 IAn= 6 Valence= 5. JB= 1 J= 56 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 1881 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 52 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 55 IAn= 6 Valence= 5. JB= 1 J= 56 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 1882 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 53 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 56 IAn= 6 Valence= 5. JB= 1 J= 1883 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 54 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 3 J= 55 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 57 IAn= 7 Valence= 4. JB= 1 J= 58 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 1892 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 48 IAn= 6 IBT=12 Dist= 1.33D+00 I= 59 IAn= 6 Valence= 5. JB= 1 J= 60 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 64 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 58 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 64 IAn= 7 Valence= 4. JB= 1 J= 65 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1895 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 59 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 66 IAn= 6 Valence= 5. JB= 1 J= 67 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 68 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 65 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 68 IAn= 7 Valence= 4. JB= 1 J= 69 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1904 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 66 IAn= 6 IBT=12 Dist= 1.33D+00 I= 70 IAn= 6 Valence= 5. JB= 1 J= 71 IAn= 8 IBT= 2 Dist= 1.20D+00 JB= 2 J= 75 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 69 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 75 IAn= 7 Valence= 4. JB= 1 J= 76 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1913 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 70 IAn= 6 IBT=12 Dist= 1.33D+00 I= 77 IAn= 6 Valence= 5. JB= 1 J= 78 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 82 IAn= 7 IBT=22 Dist= 1.34D+00 JB= 3 J= 76 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 82 IAn= 7 Valence= 4. JB= 1 J= 83 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 88 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 77 IAn= 6 IBT=12 Dist= 1.34D+00 I= 84 IAn= 6 Valence= 5. JB= 1 J= 85 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 89 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 83 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 89 IAn= 7 Valence= 4. JB= 1 J= 90 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 1931 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 84 IAn= 6 IBT=12 Dist= 1.33D+00 I= 91 IAn= 6 Valence= 5. JB= 1 J= 92 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 97 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 90 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 97 IAn= 7 Valence= 4. JB= 1 J= 98 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 1942 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 91 IAn= 6 IBT=12 Dist= 1.32D+00 I= 99 IAn= 6 Valence= 5. JB= 1 J= 100 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 105 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 98 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 105 IAn= 7 Valence= 4. JB= 1 J= 106 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1951 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 99 IAn= 6 IBT=12 Dist= 1.33D+00 I= 107 IAn= 6 Valence= 5. JB= 1 J= 108 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 112 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 106 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 112 IAn= 7 Valence= 4. JB= 1 J= 113 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1957 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 107 IAn= 6 IBT=12 Dist= 1.33D+00 I= 114 IAn= 6 Valence= 5. JB= 1 J= 115 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 121 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 113 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 118 IAn= 6 Valence= 5. JB= 1 J= 119 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 120 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 117 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 121 IAn= 7 Valence= 4. JB= 1 J= 122 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 1968 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 114 IAn= 6 IBT=12 Dist= 1.33D+00 I= 123 IAn= 6 Valence= 5. JB= 1 J= 124 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 129 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 122 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 129 IAn= 7 Valence= 4. JB= 1 J= 130 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1972 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 123 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 131 IAn= 6 Valence= 5. JB= 1 J= 132 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 137 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 130 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 134 IAn= 6 Valence= 5. JB= 1 J= 135 IAn= 8 IBT= 2 Dist= 1.28D+00 JB= 2 J= 136 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 3 J= 133 IAn= 6 IBT= 1 Dist= 1.56D+00 I= 137 IAn= 7 Valence= 4. JB= 1 J= 138 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 1975 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 131 IAn= 6 IBT=12 Dist= 1.33D+00 I= 139 IAn= 6 Valence= 5. JB= 1 J= 140 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 141 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 138 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 141 IAn= 7 Valence= 4. JB= 1 J= 142 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1979 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 139 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 143 IAn= 6 Valence= 5. JB= 1 J= 144 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 149 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 142 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 146 IAn= 6 Valence= 5. JB= 1 J= 147 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 148 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 145 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 149 IAn= 7 Valence= 4. JB= 1 J= 150 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 1988 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 143 IAn= 6 IBT=12 Dist= 1.32D+00 I= 151 IAn= 6 Valence= 5. JB= 1 J= 152 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 156 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 150 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 156 IAn= 7 Valence= 4. JB= 1 J= 157 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1994 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 151 IAn= 6 IBT=12 Dist= 1.33D+00 I= 158 IAn= 6 Valence= 5. JB= 1 J= 159 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 164 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 157 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 161 IAn= 6 Valence= 5. JB= 1 J= 162 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 163 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 160 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 163 IAn= 7 Valence= 4. JB= 1 J= 1991 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1992 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 161 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 164 IAn= 7 Valence= 4. JB= 1 J= 165 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1997 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 158 IAn= 6 IBT=12 Dist= 1.33D+00 I= 166 IAn= 6 Valence= 5. JB= 1 J= 167 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 168 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 165 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 168 IAn= 7 Valence= 4. JB= 1 J= 169 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2004 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 166 IAn= 6 IBT=12 Dist= 1.33D+00 I= 170 IAn= 6 Valence= 5. JB= 1 J= 171 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 178 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 169 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 173 IAn= 6 Valence= 5. JB= 1 J= 174 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 175 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 3 J= 172 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 174 IAn= 7 Valence= 4. JB= 1 J= 176 IAn= 6 IBT= 2 Dist= 1.32D+00 JB= 2 J= 173 IAn= 6 IBT=12 Dist= 1.38D+00 I= 175 IAn= 6 Valence= 5. JB= 1 J= 177 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 2000 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 173 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 176 IAn= 6 Valence= 5. JB= 1 J= 177 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 2002 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 174 IAn= 7 IBT= 2 Dist= 1.32D+00 I= 177 IAn= 7 Valence= 5. JB= 1 J= 2001 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 175 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 176 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 178 IAn= 7 Valence= 4. JB= 1 J= 179 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2017 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 170 IAn= 6 IBT=12 Dist= 1.32D+00 I= 180 IAn= 6 Valence= 5. JB= 1 J= 181 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 187 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 179 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 186 IAn= 7 Valence= 4. JB= 1 J= 2013 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2014 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2015 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 185 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 187 IAn= 7 Valence= 4. JB= 1 J= 188 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2026 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 180 IAn= 6 IBT=12 Dist= 1.33D+00 I= 189 IAn= 6 Valence= 5. JB= 1 J= 190 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 198 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 188 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 192 IAn= 6 Valence= 5. JB= 1 J= 193 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 194 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 3 J= 191 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 193 IAn= 6 Valence= 5. JB= 1 J= 195 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 2020 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 192 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 198 IAn= 7 Valence= 4. JB= 1 J= 199 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2031 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 189 IAn= 6 IBT=12 Dist= 1.33D+00 I= 200 IAn= 6 Valence= 5. JB= 1 J= 201 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 204 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 199 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 204 IAn= 7 Valence= 4. JB= 1 J= 205 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2040 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 200 IAn= 6 IBT=12 Dist= 1.33D+00 I= 206 IAn= 6 Valence= 5. JB= 1 J= 207 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 211 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 205 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 211 IAn= 7 Valence= 4. JB= 1 J= 212 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2045 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 206 IAn= 6 IBT=12 Dist= 1.33D+00 I= 213 IAn= 6 Valence= 5. JB= 1 J= 214 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 217 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 212 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 217 IAn= 7 Valence= 4. JB= 1 J= 218 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2048 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 213 IAn= 6 IBT=12 Dist= 1.33D+00 I= 219 IAn= 6 Valence= 5. JB= 1 J= 220 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 221 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 218 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 221 IAn= 7 Valence= 4. JB= 1 J= 222 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2054 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 219 IAn= 6 IBT=12 Dist= 1.32D+00 I= 223 IAn= 6 Valence= 5. JB= 1 J= 224 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 230 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 222 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 227 IAn= 6 Valence= 5. JB= 1 J= 228 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 229 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 226 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 230 IAn= 7 Valence= 4. JB= 1 J= 231 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2057 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 223 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 232 IAn= 6 Valence= 5. JB= 1 J= 233 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 234 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 231 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 234 IAn= 7 Valence= 4. JB= 1 J= 235 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2063 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 232 IAn= 6 IBT=12 Dist= 1.32D+00 I= 236 IAn= 6 Valence= 5. JB= 1 J= 237 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 243 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 235 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 240 IAn= 6 Valence= 5. JB= 1 J= 241 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 242 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 239 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 243 IAn= 7 Valence= 4. JB= 1 J= 244 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2066 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 236 IAn= 6 IBT=12 Dist= 1.33D+00 I= 245 IAn= 6 Valence= 5. JB= 1 J= 246 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 247 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 244 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 247 IAn= 7 Valence= 4. JB= 1 J= 248 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2070 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 245 IAn= 6 IBT=12 Dist= 1.33D+00 I= 249 IAn= 6 Valence= 5. JB= 1 J= 250 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 255 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 248 IAn= 6 IBT= 1 Dist= 1.55D+00 I= 252 IAn= 6 Valence= 5. JB= 1 J= 253 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 254 IAn= 8 IBT= 2 Dist= 1.27D+00 JB= 3 J= 251 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 255 IAn= 7 Valence= 4. JB= 1 J= 256 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2075 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 249 IAn= 6 IBT=12 Dist= 1.34D+00 I= 257 IAn= 6 Valence= 5. JB= 1 J= 258 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 260 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 256 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 260 IAn= 7 Valence= 4. JB= 1 J= 261 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2082 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 257 IAn= 6 IBT=12 Dist= 1.33D+00 I= 262 IAn= 6 Valence= 5. JB= 1 J= 263 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 267 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 261 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 267 IAn= 7 Valence= 4. JB= 1 J= 268 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2091 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 262 IAn= 6 IBT=12 Dist= 1.33D+00 I= 269 IAn= 6 Valence= 5. JB= 1 J= 270 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 279 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 268 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 272 IAn= 6 Valence= 5. JB= 1 J= 273 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 274 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 3 J= 271 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 273 IAn= 6 Valence= 5. JB= 1 J= 275 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 2085 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 272 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 274 IAn= 6 Valence= 5. JB= 1 J= 276 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2086 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 272 IAn= 6 IBT=12 Dist= 1.40D+00 I= 275 IAn= 6 Valence= 5. JB= 1 J= 277 IAn= 6 IBT= 2 Dist= 1.39D+00 JB= 2 J= 2087 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 273 IAn= 6 IBT=12 Dist= 1.40D+00 I= 276 IAn= 6 Valence= 5. JB= 1 J= 277 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2088 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 274 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 277 IAn= 6 Valence= 5. JB= 1 J= 278 IAn= 8 IBT= 1 Dist= 1.37D+00 JB= 2 J= 275 IAn= 6 IBT= 2 Dist= 1.39D+00 JB= 3 J= 276 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 279 IAn= 7 Valence= 4. JB= 1 J= 280 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2094 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 269 IAn= 6 IBT=12 Dist= 1.33D+00 I= 281 IAn= 6 Valence= 5. JB= 1 J= 282 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 283 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 280 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 283 IAn= 7 Valence= 4. JB= 1 J= 284 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2107 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 281 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 285 IAn= 6 Valence= 5. JB= 1 J= 286 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 292 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 284 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 291 IAn= 7 Valence= 4. JB= 1 J= 2103 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2104 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2105 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 290 IAn= 6 IBT= 1 Dist= 1.47D+00 I= 292 IAn= 7 Valence= 4. JB= 1 J= 293 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2118 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 285 IAn= 6 IBT=12 Dist= 1.32D+00 I= 294 IAn= 6 Valence= 5. JB= 1 J= 295 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 300 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 293 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 300 IAn= 7 Valence= 4. JB= 1 J= 301 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2125 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 294 IAn= 6 IBT=12 Dist= 1.33D+00 I= 302 IAn= 6 Valence= 5. JB= 1 J= 303 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 307 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 301 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 307 IAn= 7 Valence= 4. JB= 1 J= 308 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2136 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 302 IAn= 6 IBT=12 Dist= 1.33D+00 I= 309 IAn= 6 Valence= 5. JB= 1 J= 310 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 315 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 308 IAn= 6 IBT= 1 Dist= 1.55D+00 I= 315 IAn= 7 Valence= 4. JB= 1 J= 316 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2149 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 309 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 317 IAn= 6 Valence= 5. JB= 1 J= 318 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 324 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 316 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 323 IAn= 7 Valence= 4. JB= 1 J= 2145 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2146 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2147 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 322 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 324 IAn= 7 Valence= 4. JB= 1 J= 325 IAn= 6 IBT= 1 Dist= 1.43D+00 JB= 2 J= 2158 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 317 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 326 IAn= 6 Valence= 5. JB= 1 J= 327 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 335 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 325 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 329 IAn= 6 Valence= 5. JB= 1 J= 330 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 331 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 328 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 330 IAn= 6 Valence= 5. JB= 1 J= 332 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 2152 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 329 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 331 IAn= 6 Valence= 5. JB= 1 J= 333 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 2153 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 329 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 332 IAn= 6 Valence= 5. JB= 1 J= 334 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2154 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 330 IAn= 6 IBT=12 Dist= 1.41D+00 I= 333 IAn= 6 Valence= 5. JB= 1 J= 334 IAn= 6 IBT= 2 Dist= 1.35D+00 JB= 2 J= 2155 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 331 IAn= 6 IBT=12 Dist= 1.40D+00 I= 334 IAn= 6 Valence= 5. JB= 1 J= 2156 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 332 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 333 IAn= 6 IBT= 2 Dist= 1.35D+00 I= 335 IAn= 7 Valence= 4. JB= 1 J= 336 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2169 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 326 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 337 IAn= 6 Valence= 5. JB= 1 J= 338 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 343 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 336 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 343 IAn= 7 Valence= 4. JB= 1 J= 344 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2174 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 337 IAn= 6 IBT=12 Dist= 1.33D+00 I= 345 IAn= 6 Valence= 5. JB= 1 J= 346 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 349 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 344 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 349 IAn= 7 Valence= 4. JB= 1 J= 350 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2181 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 345 IAn= 6 IBT=12 Dist= 1.33D+00 I= 351 IAn= 6 Valence= 5. JB= 1 J= 352 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 356 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 350 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 356 IAn= 7 Valence= 4. JB= 1 J= 357 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2188 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 351 IAn= 6 IBT=12 Dist= 1.33D+00 I= 358 IAn= 6 Valence= 5. JB= 1 J= 359 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 363 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 357 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 363 IAn= 7 Valence= 4. JB= 1 J= 364 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2191 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 358 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 365 IAn= 6 Valence= 5. JB= 1 J= 366 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 367 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 364 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 367 IAn= 7 Valence= 4. JB= 1 J= 368 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2204 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 365 IAn= 6 IBT=12 Dist= 1.32D+00 I= 369 IAn= 6 Valence= 5. JB= 1 J= 370 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 376 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 368 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 375 IAn= 7 Valence= 4. JB= 1 J= 2200 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2201 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 2202 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 374 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 376 IAn= 7 Valence= 4. JB= 1 J= 377 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2215 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 369 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 378 IAn= 6 Valence= 5. JB= 1 J= 379 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 384 IAn= 7 IBT=22 Dist= 1.33D+00 JB= 3 J= 377 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 384 IAn= 7 Valence= 4. JB= 1 J= 385 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 390 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 3 J= 378 IAn= 6 IBT=12 Dist= 1.33D+00 I= 386 IAn= 6 Valence= 5. JB= 1 J= 387 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 391 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 385 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 391 IAn= 7 Valence= 4. JB= 1 J= 392 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 2231 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 386 IAn= 6 IBT=12 Dist= 1.33D+00 I= 393 IAn= 6 Valence= 5. JB= 1 J= 394 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 398 IAn= 7 IBT=22 Dist= 1.33D+00 JB= 3 J= 392 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 398 IAn= 7 Valence= 4. JB= 1 J= 399 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 404 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 393 IAn= 6 IBT=12 Dist= 1.33D+00 I= 400 IAn= 6 Valence= 5. JB= 1 J= 401 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 405 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 399 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 405 IAn= 7 Valence= 4. JB= 1 J= 406 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2248 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 400 IAn= 6 IBT=12 Dist= 1.33D+00 I= 407 IAn= 6 Valence= 5. JB= 1 J= 408 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 419 IAn= 7 IBT=22 Dist= 1.34D+00 JB= 3 J= 406 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 410 IAn= 6 Valence= 5. JB= 1 J= 411 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 412 IAn= 6 IBT=12 Dist= 1.43D+00 JB= 3 J= 409 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 411 IAn= 6 Valence= 5. JB= 1 J= 413 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 2241 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 410 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 412 IAn= 6 Valence= 5. JB= 1 J= 414 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 415 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 3 J= 410 IAn= 6 IBT=12 Dist= 1.43D+00 I= 413 IAn= 7 Valence= 4. JB= 1 J= 414 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 2 J= 2242 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 411 IAn= 6 IBT=12 Dist= 1.37D+00 I= 414 IAn= 6 Valence= 5. JB= 1 J= 416 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 412 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 3 J= 413 IAn= 7 IBT=12 Dist= 1.37D+00 I= 415 IAn= 6 Valence= 5. JB= 1 J= 417 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2243 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 412 IAn= 6 IBT=12 Dist= 1.41D+00 I= 416 IAn= 6 Valence= 5. JB= 1 J= 418 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2245 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 414 IAn= 6 IBT=12 Dist= 1.39D+00 I= 417 IAn= 6 Valence= 5. JB= 1 J= 418 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 2244 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 415 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 418 IAn= 6 Valence= 5. JB= 1 J= 2246 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 416 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 417 IAn= 6 IBT=12 Dist= 1.41D+00 I= 419 IAn= 7 Valence= 4. JB= 1 J= 420 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 425 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 407 IAn= 6 IBT=12 Dist= 1.34D+00 I= 421 IAn= 6 Valence= 5. JB= 1 J= 422 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 426 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 420 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 426 IAn= 7 Valence= 4. JB= 1 J= 427 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2262 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 421 IAn= 6 IBT=12 Dist= 1.34D+00 I= 428 IAn= 6 Valence= 5. JB= 1 J= 429 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 433 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 427 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 433 IAn= 7 Valence= 4. JB= 1 J= 434 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2273 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 428 IAn= 6 IBT=12 Dist= 1.33D+00 I= 435 IAn= 6 Valence= 5. JB= 1 J= 436 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 441 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 434 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 441 IAn= 7 Valence= 4. JB= 1 J= 442 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2282 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 435 IAn= 6 IBT=12 Dist= 1.32D+00 I= 443 IAn= 6 Valence= 5. JB= 1 J= 444 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 448 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 442 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 448 IAn= 7 Valence= 4. JB= 1 J= 449 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2289 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 443 IAn= 6 IBT=12 Dist= 1.33D+00 I= 450 IAn= 6 Valence= 5. JB= 1 J= 451 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 455 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 449 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 455 IAn= 7 Valence= 4. JB= 1 J= 456 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2296 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 450 IAn= 6 IBT=12 Dist= 1.34D+00 I= 457 IAn= 6 Valence= 5. JB= 1 J= 458 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 462 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 456 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 462 IAn= 7 Valence= 4. JB= 1 J= 463 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2305 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 457 IAn= 6 IBT=12 Dist= 1.34D+00 I= 467 IAn= 6 Valence= 5. JB= 1 J= 468 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 469 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 466 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 469 IAn= 6 Valence= 5. JB= 1 J= 471 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 2299 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 467 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 470 IAn= 6 Valence= 5. JB= 1 J= 472 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2302 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 468 IAn= 6 IBT=12 Dist= 1.40D+00 I= 472 IAn= 6 Valence= 5. JB= 1 J= 2303 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 470 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 471 IAn= 6 IBT=12 Dist= 1.40D+00 I= 473 IAn= 6 Valence= 5. JB= 1 J= 474 IAn= 7 IBT= 2 Dist= 1.29D+00 JB= 2 J= 478 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 3 J= 482 IAn= 6 IBT= 1 Dist= 1.45D+00 I= 475 IAn= 6 Valence= 5. JB= 1 J= 476 IAn= 6 IBT=12 Dist= 1.43D+00 JB= 2 J= 486 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 474 IAn= 7 IBT= 1 Dist= 1.42D+00 I= 476 IAn= 6 Valence= 5. JB= 1 J= 477 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 478 IAn= 7 IBT= 1 Dist= 1.38D+00 JB= 3 J= 475 IAn= 6 IBT=12 Dist= 1.43D+00 I= 478 IAn= 7 Valence= 4. JB= 1 J= 479 IAn= 6 IBT=12 Dist= 1.35D+00 JB= 2 J= 473 IAn= 6 IBT=12 Dist= 1.38D+00 JB= 3 J= 476 IAn= 6 IBT= 1 Dist= 1.38D+00 I= 479 IAn= 6 Valence= 5. JB= 1 J= 480 IAn= 6 IBT=12 Dist= 1.44D+00 JB= 2 J= 2312 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 2313 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 4 J= 478 IAn= 7 IBT=12 Dist= 1.35D+00 I= 486 IAn= 6 Valence= 5. JB= 1 J= 487 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 2306 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 475 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 487 IAn= 6 Valence= 5. JB= 1 J= 488 IAn= 6 IBT=12 Dist= 1.44D+00 JB= 2 J= 489 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 3 J= 486 IAn= 6 IBT=12 Dist= 1.41D+00 I= 489 IAn= 6 Valence= 5. JB= 1 J= 491 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2308 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 487 IAn= 6 IBT=12 Dist= 1.41D+00 I= 491 IAn= 6 Valence= 5. JB= 1 J= 492 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 2310 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 489 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 492 IAn= 6 Valence= 5. JB= 1 J= 493 IAn= 8 IBT= 1 Dist= 1.37D+00 JB= 2 J= 490 IAn= 6 IBT=12 Dist= 1.44D+00 JB= 3 J= 491 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 496 IAn= 6 Valence= 5. JB= 1 J= 497 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 501 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 495 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 501 IAn= 7 Valence= 4. JB= 1 J= 502 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2330 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 496 IAn= 6 IBT=12 Dist= 1.34D+00 I= 503 IAn= 6 Valence= 5. JB= 1 J= 504 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 510 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 502 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 507 IAn= 6 Valence= 5. JB= 1 J= 508 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 509 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 506 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 509 IAn= 7 Valence= 4. JB= 1 J= 2327 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2328 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 507 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 510 IAn= 7 Valence= 4. JB= 1 J= 511 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2335 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 503 IAn= 6 IBT=12 Dist= 1.33D+00 I= 512 IAn= 6 Valence= 5. JB= 1 J= 513 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 516 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 511 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 516 IAn= 7 Valence= 4. JB= 1 J= 517 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2344 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 512 IAn= 6 IBT=12 Dist= 1.34D+00 I= 518 IAn= 6 Valence= 5. JB= 1 J= 519 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 527 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 517 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 521 IAn= 6 Valence= 5. JB= 1 J= 522 IAn= 6 IBT= 2 Dist= 1.39D+00 JB= 2 J= 523 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 520 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 522 IAn= 6 Valence= 5. JB= 1 J= 524 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2338 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 521 IAn= 6 IBT= 2 Dist= 1.39D+00 I= 524 IAn= 6 Valence= 5. JB= 1 J= 526 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 2340 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 522 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 525 IAn= 6 Valence= 5. JB= 1 J= 526 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2341 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 523 IAn= 6 IBT=12 Dist= 1.39D+00 I= 526 IAn= 6 Valence= 5. JB= 1 J= 2342 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 524 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 525 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 527 IAn= 7 Valence= 4. JB= 1 J= 528 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2349 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 518 IAn= 6 IBT=12 Dist= 1.32D+00 I= 529 IAn= 6 Valence= 5. JB= 1 J= 530 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 533 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 528 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 533 IAn= 7 Valence= 4. JB= 1 J= 534 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2362 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 529 IAn= 6 IBT=12 Dist= 1.33D+00 I= 535 IAn= 6 Valence= 5. JB= 1 J= 536 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 544 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 534 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 540 IAn= 7 Valence= 4. JB= 1 J= 541 IAn= 6 IBT=12 Dist= 1.34D+00 JB= 2 J= 2356 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 539 IAn= 6 IBT= 1 Dist= 1.45D+00 I= 541 IAn= 6 Valence= 5. JB= 1 J= 542 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 2 J= 543 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 540 IAn= 7 IBT=12 Dist= 1.34D+00 I= 542 IAn= 7 Valence= 4. JB= 1 J= 2357 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2358 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 541 IAn= 6 IBT=12 Dist= 1.32D+00 I= 543 IAn= 7 Valence= 4. JB= 1 J= 2359 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2360 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 541 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 544 IAn= 7 Valence= 4. JB= 1 J= 545 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2371 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 535 IAn= 6 IBT=12 Dist= 1.33D+00 I= 546 IAn= 6 Valence= 5. JB= 1 J= 547 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 556 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 545 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 550 IAn= 6 Valence= 5. JB= 1 J= 552 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2365 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 549 IAn= 6 IBT=12 Dist= 1.40D+00 I= 552 IAn= 6 Valence= 5. JB= 1 J= 554 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2367 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 550 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 553 IAn= 6 Valence= 5. JB= 1 J= 554 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2368 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 551 IAn= 6 IBT=12 Dist= 1.39D+00 I= 554 IAn= 6 Valence= 5. JB= 1 J= 555 IAn= 8 IBT= 1 Dist= 1.35D+00 JB= 2 J= 552 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 553 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 556 IAn= 7 Valence= 4. JB= 1 J= 557 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 562 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 3 J= 546 IAn= 6 IBT=22 Dist= 1.32D+00 I= 558 IAn= 6 Valence= 5. JB= 1 J= 559 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 563 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 557 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 563 IAn= 7 Valence= 4. JB= 1 J= 564 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2382 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 558 IAn= 6 IBT=12 Dist= 1.33D+00 I= 565 IAn= 6 Valence= 5. JB= 1 J= 566 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 571 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 564 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 568 IAn= 6 Valence= 5. JB= 1 J= 569 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 570 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 567 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 571 IAn= 7 Valence= 4. JB= 1 J= 572 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2389 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 565 IAn= 6 IBT=12 Dist= 1.33D+00 I= 573 IAn= 6 Valence= 5. JB= 1 J= 574 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 581 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 572 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 576 IAn= 6 Valence= 5. JB= 1 J= 577 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 578 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 3 J= 575 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 577 IAn= 7 Valence= 4. JB= 1 J= 579 IAn= 6 IBT= 2 Dist= 1.32D+00 JB= 2 J= 576 IAn= 6 IBT=12 Dist= 1.38D+00 I= 578 IAn= 6 Valence= 5. JB= 1 J= 580 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 2385 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 576 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 579 IAn= 6 Valence= 5. JB= 1 J= 580 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 2387 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 577 IAn= 7 IBT= 2 Dist= 1.32D+00 I= 580 IAn= 7 Valence= 5. JB= 1 J= 2386 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 578 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 579 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 581 IAn= 7 Valence= 4. JB= 1 J= 582 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2398 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 573 IAn= 6 IBT=12 Dist= 1.32D+00 I= 583 IAn= 6 Valence= 5. JB= 1 J= 584 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 589 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 582 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 589 IAn= 7 Valence= 4. JB= 1 J= 590 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2411 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 583 IAn= 6 IBT=12 Dist= 1.33D+00 I= 591 IAn= 6 Valence= 5. JB= 1 J= 592 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 598 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 590 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 597 IAn= 7 Valence= 4. JB= 1 J= 2407 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2408 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2409 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 596 IAn= 6 IBT= 1 Dist= 1.48D+00 I= 598 IAn= 7 Valence= 4. JB= 1 J= 599 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2424 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 591 IAn= 6 IBT=12 Dist= 1.34D+00 I= 600 IAn= 6 Valence= 5. JB= 1 J= 601 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 609 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 599 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 605 IAn= 7 Valence= 4. JB= 1 J= 606 IAn= 6 IBT=12 Dist= 1.33D+00 JB= 2 J= 2418 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 604 IAn= 6 IBT= 1 Dist= 1.47D+00 I= 606 IAn= 6 Valence= 5. JB= 1 J= 607 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 2 J= 608 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 605 IAn= 7 IBT=12 Dist= 1.33D+00 I= 607 IAn= 7 Valence= 4. JB= 1 J= 2421 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2422 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 606 IAn= 6 IBT=12 Dist= 1.33D+00 I= 608 IAn= 7 Valence= 4. JB= 1 J= 2419 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2420 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 606 IAn= 6 IBT=12 Dist= 1.33D+00 I= 609 IAn= 7 Valence= 4. JB= 1 J= 610 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2431 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 600 IAn= 6 IBT=12 Dist= 1.33D+00 I= 611 IAn= 6 Valence= 5. JB= 1 J= 612 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 619 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 610 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 614 IAn= 6 Valence= 5. JB= 1 J= 615 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 616 IAn= 6 IBT= 2 Dist= 1.35D+00 JB= 3 J= 613 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 616 IAn= 6 Valence= 5. JB= 1 J= 618 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 2427 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 614 IAn= 6 IBT= 2 Dist= 1.35D+00 I= 617 IAn= 6 Valence= 5. JB= 1 J= 618 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 2429 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 615 IAn= 7 IBT=12 Dist= 1.32D+00 I= 618 IAn= 7 Valence= 5. JB= 1 J= 2428 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 616 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 617 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 619 IAn= 7 Valence= 4. JB= 1 J= 620 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2435 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 611 IAn= 6 IBT=12 Dist= 1.33D+00 I= 621 IAn= 6 Valence= 5. JB= 1 J= 622 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 627 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 620 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 624 IAn= 6 Valence= 5. JB= 1 J= 625 IAn= 8 IBT= 2 Dist= 1.28D+00 JB= 2 J= 626 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 3 J= 623 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 627 IAn= 7 Valence= 4. JB= 1 J= 628 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 2444 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 621 IAn= 6 IBT=12 Dist= 1.33D+00 I= 629 IAn= 6 Valence= 5. JB= 1 J= 630 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 638 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 628 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 632 IAn= 6 Valence= 5. JB= 1 J= 633 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 634 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 631 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 633 IAn= 6 Valence= 5. JB= 1 J= 635 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 2439 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 632 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 634 IAn= 6 Valence= 5. JB= 1 J= 636 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2438 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 632 IAn= 6 IBT=12 Dist= 1.39D+00 I= 635 IAn= 6 Valence= 5. JB= 1 J= 637 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2441 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 633 IAn= 6 IBT=12 Dist= 1.39D+00 I= 636 IAn= 6 Valence= 5. JB= 1 J= 637 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2440 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 634 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 637 IAn= 6 Valence= 5. JB= 1 J= 2442 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 635 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 636 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 638 IAn= 7 Valence= 4. JB= 1 J= 639 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2453 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 629 IAn= 6 IBT=12 Dist= 1.33D+00 I= 640 IAn= 6 Valence= 5. JB= 1 J= 641 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 649 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 639 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 643 IAn= 6 Valence= 5. JB= 1 J= 644 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 645 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 642 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 645 IAn= 6 Valence= 5. JB= 1 J= 647 IAn= 6 IBT=12 Dist= 1.43D+00 JB= 2 J= 2447 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 643 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 647 IAn= 6 Valence= 5. JB= 1 J= 648 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2449 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 645 IAn= 6 IBT=12 Dist= 1.43D+00 I= 648 IAn= 6 Valence= 5. JB= 1 J= 2451 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 646 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 3 J= 647 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 649 IAn= 7 Valence= 4. JB= 1 J= 650 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2466 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 640 IAn= 6 IBT=12 Dist= 1.33D+00 I= 651 IAn= 6 Valence= 5. JB= 1 J= 652 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 658 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 650 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 657 IAn= 7 Valence= 4. JB= 1 J= 2462 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2463 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2464 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 656 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 658 IAn= 7 Valence= 4. JB= 1 J= 659 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2471 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 651 IAn= 6 IBT=12 Dist= 1.33D+00 I= 660 IAn= 6 Valence= 5. JB= 1 J= 661 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 664 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 659 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 664 IAn= 7 Valence= 4. JB= 1 J= 665 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2476 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 660 IAn= 6 IBT=12 Dist= 1.33D+00 I= 666 IAn= 6 Valence= 5. JB= 1 J= 667 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 669 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 665 IAn= 6 IBT= 1 Dist= 1.56D+00 I= 669 IAn= 7 Valence= 4. JB= 1 J= 670 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2485 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 666 IAn= 6 IBT=12 Dist= 1.33D+00 I= 671 IAn= 6 Valence= 5. JB= 1 J= 672 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 677 IAn= 7 IBT=22 Dist= 1.34D+00 JB= 3 J= 670 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 677 IAn= 7 Valence= 4. JB= 1 J= 678 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 683 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 671 IAn= 6 IBT=12 Dist= 1.34D+00 I= 679 IAn= 6 Valence= 5. JB= 1 J= 680 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 684 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 678 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 684 IAn= 7 Valence= 4. JB= 1 J= 685 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 2498 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 679 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 686 IAn= 6 Valence= 5. JB= 1 J= 687 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 693 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 685 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 690 IAn= 6 Valence= 5. JB= 1 J= 691 IAn= 8 IBT=12 Dist= 1.29D+00 JB= 2 J= 692 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 689 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 693 IAn= 7 Valence= 4. JB= 1 J= 694 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2501 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 686 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 695 IAn= 6 Valence= 5. JB= 1 J= 696 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 697 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 694 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 697 IAn= 7 Valence= 4. JB= 1 J= 698 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2510 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 695 IAn= 6 IBT=12 Dist= 1.33D+00 I= 699 IAn= 6 Valence= 5. JB= 1 J= 700 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 709 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 698 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 703 IAn= 6 Valence= 5. JB= 1 J= 705 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2504 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 702 IAn= 6 IBT=12 Dist= 1.41D+00 I= 704 IAn= 6 Valence= 5. JB= 1 J= 706 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2505 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 702 IAn= 6 IBT=12 Dist= 1.39D+00 I= 705 IAn= 6 Valence= 5. JB= 1 J= 707 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2506 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 703 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 706 IAn= 6 Valence= 5. JB= 1 J= 707 IAn= 6 IBT= 2 Dist= 1.39D+00 JB= 2 J= 2507 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 704 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 707 IAn= 6 Valence= 5. JB= 1 J= 708 IAn= 8 IBT= 1 Dist= 1.38D+00 JB= 2 J= 705 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 706 IAn= 6 IBT= 2 Dist= 1.39D+00 I= 709 IAn= 7 Valence= 4. JB= 1 J= 710 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2519 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 699 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 711 IAn= 6 Valence= 5. JB= 1 J= 712 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 716 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 710 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 716 IAn= 7 Valence= 4. JB= 1 J= 717 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2527 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 711 IAn= 6 IBT=12 Dist= 1.33D+00 I= 718 IAn= 6 Valence= 5. JB= 1 J= 719 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 725 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 717 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 722 IAn= 6 Valence= 5. JB= 1 J= 723 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 724 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 721 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 724 IAn= 7 Valence= 4. JB= 1 J= 2524 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2525 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 722 IAn= 6 IBT=12 Dist= 1.32D+00 I= 725 IAn= 7 Valence= 4. JB= 1 J= 726 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2533 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 718 IAn= 6 IBT=12 Dist= 1.33D+00 I= 727 IAn= 6 Valence= 5. JB= 1 J= 728 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 734 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 726 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 731 IAn= 6 Valence= 5. JB= 1 J= 732 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 733 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 730 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 734 IAn= 7 Valence= 4. JB= 1 J= 735 IAn= 6 IBT= 1 Dist= 1.43D+00 JB= 2 J= 2546 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 727 IAn= 6 IBT=12 Dist= 1.33D+00 I= 736 IAn= 6 Valence= 5. JB= 1 J= 737 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 745 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 735 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 741 IAn= 7 Valence= 4. JB= 1 J= 742 IAn= 6 IBT=12 Dist= 1.33D+00 JB= 2 J= 2540 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 740 IAn= 6 IBT= 1 Dist= 1.44D+00 I= 742 IAn= 6 Valence= 6. JB= 1 J= 743 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 744 IAn= 7 IBT= 2 Dist= 1.31D+00 JB= 3 J= 741 IAn= 7 IBT=12 Dist= 1.33D+00 I= 743 IAn= 7 Valence= 4. JB= 1 J= 2541 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2542 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 742 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 744 IAn= 7 Valence= 4. JB= 1 J= 2543 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2544 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 742 IAn= 6 IBT= 2 Dist= 1.31D+00 I= 745 IAn= 7 Valence= 4. JB= 1 J= 746 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2553 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 736 IAn= 6 IBT=12 Dist= 1.32D+00 I= 747 IAn= 6 Valence= 5. JB= 1 J= 748 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 752 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 746 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 752 IAn= 7 Valence= 4. JB= 1 J= 753 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2564 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 747 IAn= 6 IBT=12 Dist= 1.33D+00 I= 754 IAn= 6 Valence= 5. JB= 1 J= 755 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 760 IAn= 7 IBT= 2 Dist= 1.31D+00 JB= 3 J= 753 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 760 IAn= 7 Valence= 4. JB= 1 J= 761 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2573 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 754 IAn= 6 IBT= 2 Dist= 1.31D+00 I= 762 IAn= 6 Valence= 5. JB= 1 J= 763 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 771 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 761 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 765 IAn= 6 Valence= 5. JB= 1 J= 766 IAn= 6 IBT= 2 Dist= 1.39D+00 JB= 2 J= 767 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 3 J= 764 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 766 IAn= 6 Valence= 5. JB= 1 J= 768 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 2567 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 765 IAn= 6 IBT= 2 Dist= 1.39D+00 I= 769 IAn= 6 Valence= 5. JB= 1 J= 770 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2570 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 767 IAn= 6 IBT=12 Dist= 1.39D+00 I= 770 IAn= 6 Valence= 5. JB= 1 J= 2571 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 768 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 769 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 771 IAn= 7 Valence= 4. JB= 1 J= 772 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2582 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 762 IAn= 6 IBT=12 Dist= 1.33D+00 I= 773 IAn= 6 Valence= 5. JB= 1 J= 774 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 782 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 772 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 780 IAn= 6 Valence= 5. JB= 1 J= 781 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2578 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 778 IAn= 6 IBT=12 Dist= 1.41D+00 I= 781 IAn= 6 Valence= 5. JB= 1 J= 2580 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 779 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 780 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 782 IAn= 7 Valence= 4. JB= 1 J= 783 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2595 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 773 IAn= 6 IBT=12 Dist= 1.33D+00 I= 784 IAn= 6 Valence= 5. JB= 1 J= 785 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 791 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 783 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 790 IAn= 7 Valence= 4. JB= 1 J= 2591 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2592 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2593 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 789 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 791 IAn= 7 Valence= 4. JB= 1 J= 792 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 2599 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 784 IAn= 6 IBT=12 Dist= 1.34D+00 I= 793 IAn= 6 Valence= 5. JB= 1 J= 794 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 799 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 792 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 796 IAn= 6 Valence= 5. JB= 1 J= 797 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 798 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 795 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 799 IAn= 7 Valence= 4. JB= 1 J= 800 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2603 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 793 IAn= 6 IBT=12 Dist= 1.33D+00 I= 801 IAn= 6 Valence= 5. JB= 1 J= 802 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 807 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 800 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 804 IAn= 6 Valence= 5. JB= 1 J= 805 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 806 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 803 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 807 IAn= 7 Valence= 4. JB= 1 J= 808 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2606 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 801 IAn= 6 IBT=12 Dist= 1.33D+00 I= 809 IAn= 6 Valence= 5. JB= 1 J= 810 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 811 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 808 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 811 IAn= 7 Valence= 4. JB= 1 J= 812 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2612 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 809 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 813 IAn= 6 Valence= 5. JB= 1 J= 814 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 819 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 812 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 816 IAn= 6 Valence= 5. JB= 1 J= 817 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 818 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 815 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 818 IAn= 7 Valence= 4. JB= 1 J= 2609 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2610 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 816 IAn= 6 IBT=12 Dist= 1.34D+00 I= 819 IAn= 7 Valence= 4. JB= 1 J= 820 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2621 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 813 IAn= 6 IBT=12 Dist= 1.33D+00 I= 821 IAn= 6 Valence= 5. JB= 1 J= 822 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 831 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 820 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 826 IAn= 6 Valence= 5. JB= 1 J= 828 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 2615 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 824 IAn= 6 IBT=12 Dist= 1.40D+00 I= 827 IAn= 6 Valence= 5. JB= 1 J= 829 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2618 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 825 IAn= 6 IBT=12 Dist= 1.41D+00 I= 828 IAn= 6 Valence= 5. JB= 1 J= 829 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 2617 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 826 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 829 IAn= 6 Valence= 5. JB= 1 J= 830 IAn= 8 IBT= 1 Dist= 1.37D+00 JB= 2 J= 827 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 828 IAn= 6 IBT=12 Dist= 1.39D+00 I= 831 IAn= 7 Valence= 4. JB= 1 J= 832 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2634 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 821 IAn= 6 IBT=12 Dist= 1.32D+00 I= 833 IAn= 6 Valence= 5. JB= 1 J= 834 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 840 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 832 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 839 IAn= 7 Valence= 4. JB= 1 J= 2630 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2631 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2632 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 838 IAn= 6 IBT= 1 Dist= 1.55D+00 I= 840 IAn= 7 Valence= 4. JB= 1 J= 841 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2641 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 833 IAn= 6 IBT=12 Dist= 1.33D+00 I= 842 IAn= 6 Valence= 5. JB= 1 J= 843 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 847 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 841 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 847 IAn= 7 Valence= 4. JB= 1 J= 848 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2654 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 842 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 849 IAn= 6 Valence= 5. JB= 1 J= 850 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 858 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 848 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 854 IAn= 7 Valence= 4. JB= 1 J= 855 IAn= 6 IBT= 2 Dist= 1.31D+00 JB= 2 J= 2648 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 853 IAn= 6 IBT= 1 Dist= 1.45D+00 I= 855 IAn= 6 Valence= 5. JB= 1 J= 856 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 2 J= 857 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 854 IAn= 7 IBT= 2 Dist= 1.31D+00 I= 856 IAn= 7 Valence= 4. JB= 1 J= 2649 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2650 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 855 IAn= 6 IBT=12 Dist= 1.33D+00 I= 857 IAn= 7 Valence= 4. JB= 1 J= 2651 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2652 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 855 IAn= 6 IBT=12 Dist= 1.34D+00 I= 858 IAn= 7 Valence= 4. JB= 1 J= 859 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2659 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 849 IAn= 6 IBT=12 Dist= 1.32D+00 I= 860 IAn= 6 Valence= 5. JB= 1 J= 861 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 863 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 859 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 863 IAn= 7 Valence= 4. JB= 1 J= 864 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2665 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 860 IAn= 6 IBT=12 Dist= 1.33D+00 I= 865 IAn= 6 Valence= 5. JB= 1 J= 866 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 872 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 864 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 869 IAn= 6 Valence= 5. JB= 1 J= 870 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 871 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 868 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 872 IAn= 7 Valence= 4. JB= 1 J= 873 IAn= 6 IBT= 1 Dist= 1.43D+00 JB= 2 J= 2674 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 865 IAn= 6 IBT=12 Dist= 1.32D+00 I= 874 IAn= 6 Valence= 5. JB= 1 J= 875 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 879 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 873 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 879 IAn= 7 Valence= 4. JB= 1 J= 880 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2687 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 874 IAn= 6 IBT=12 Dist= 1.33D+00 I= 881 IAn= 6 Valence= 5. JB= 1 J= 882 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 888 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 880 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 887 IAn= 7 Valence= 4. JB= 1 J= 2683 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2684 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2685 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 886 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 888 IAn= 7 Valence= 4. JB= 1 J= 889 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2696 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 881 IAn= 6 IBT=12 Dist= 1.32D+00 I= 890 IAn= 6 Valence= 5. JB= 1 J= 891 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 899 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 889 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 893 IAn= 6 Valence= 5. JB= 1 J= 894 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 895 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 892 IAn= 6 IBT= 1 Dist= 1.48D+00 I= 894 IAn= 6 Valence= 5. JB= 1 J= 896 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 2691 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 893 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 895 IAn= 6 Valence= 5. JB= 1 J= 897 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2690 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 893 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 896 IAn= 6 Valence= 5. JB= 1 J= 898 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 2693 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 894 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 897 IAn= 6 Valence= 5. JB= 1 J= 898 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 2692 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 895 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 898 IAn= 6 Valence= 5. JB= 1 J= 2694 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 896 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 3 J= 897 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 899 IAn= 7 Valence= 4. JB= 1 J= 900 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2702 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 890 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 901 IAn= 6 Valence= 5. JB= 1 J= 902 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 908 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 900 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 905 IAn= 6 Valence= 5. JB= 1 J= 906 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 907 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 904 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 908 IAn= 7 Valence= 4. JB= 1 J= 909 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2705 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 901 IAn= 6 IBT=12 Dist= 1.33D+00 I= 910 IAn= 6 Valence= 5. JB= 1 J= 911 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 912 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 909 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 912 IAn= 7 Valence= 4. JB= 1 J= 913 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2709 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 910 IAn= 6 IBT=12 Dist= 1.33D+00 I= 914 IAn= 6 Valence= 5. JB= 1 J= 915 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 920 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 913 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 917 IAn= 6 Valence= 5. JB= 1 J= 918 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 919 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 916 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 920 IAn= 7 Valence= 4. JB= 1 J= 921 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2716 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 914 IAn= 6 IBT=12 Dist= 1.33D+00 I= 922 IAn= 6 Valence= 5. JB= 1 J= 923 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 927 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 921 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 927 IAn= 7 Valence= 4. JB= 1 J= 928 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2727 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 922 IAn= 6 IBT=12 Dist= 1.32D+00 I= 929 IAn= 6 Valence= 5. JB= 1 J= 930 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 935 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 928 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 935 IAn= 7 Valence= 4. JB= 1 J= 936 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2736 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 929 IAn= 6 IBT=12 Dist= 1.34D+00 I= 937 IAn= 6 Valence= 5. JB= 1 J= 938 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 942 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 936 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 942 IAn= 7 Valence= 4. JB= 1 J= 943 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2742 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 937 IAn= 6 IBT=12 Dist= 1.32D+00 I= 944 IAn= 6 Valence= 5. JB= 1 J= 945 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 950 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 943 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 947 IAn= 6 Valence= 5. JB= 1 J= 948 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 949 IAn= 7 IBT= 2 Dist= 1.29D+00 JB= 3 J= 946 IAn= 6 IBT= 1 Dist= 1.55D+00 I= 949 IAn= 7 Valence= 4. JB= 1 J= 2739 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2740 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 947 IAn= 6 IBT= 2 Dist= 1.29D+00 I= 950 IAn= 7 Valence= 4. JB= 1 J= 951 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2755 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 944 IAn= 6 IBT=12 Dist= 1.33D+00 I= 952 IAn= 6 Valence= 5. JB= 1 J= 953 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 961 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 951 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 957 IAn= 7 Valence= 4. JB= 1 J= 958 IAn= 6 IBT=12 Dist= 1.32D+00 JB= 2 J= 2749 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 956 IAn= 6 IBT= 1 Dist= 1.46D+00 I= 958 IAn= 6 Valence= 5. JB= 1 J= 959 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 2 J= 960 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 957 IAn= 7 IBT=12 Dist= 1.32D+00 I= 959 IAn= 7 Valence= 4. JB= 1 J= 2750 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2751 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 958 IAn= 6 IBT=12 Dist= 1.34D+00 I= 960 IAn= 7 Valence= 4. JB= 1 J= 2752 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2753 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 958 IAn= 6 IBT=12 Dist= 1.33D+00 I= 961 IAn= 7 Valence= 4. JB= 1 J= 962 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2766 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 952 IAn= 6 IBT=12 Dist= 1.33D+00 I= 963 IAn= 6 Valence= 5. JB= 1 J= 964 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 969 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 962 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 969 IAn= 7 Valence= 4. JB= 1 J= 970 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2772 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 963 IAn= 6 IBT=12 Dist= 1.33D+00 I= 971 IAn= 6 Valence= 5. JB= 1 J= 972 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 978 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 970 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 975 IAn= 6 Valence= 5. JB= 1 J= 976 IAn= 8 IBT= 2 Dist= 1.27D+00 JB= 2 J= 977 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 974 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 978 IAn= 7 Valence= 4. JB= 1 J= 979 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2783 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 971 IAn= 6 IBT=12 Dist= 1.33D+00 I= 980 IAn= 6 Valence= 5. JB= 1 J= 981 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 986 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 979 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 986 IAn= 7 Valence= 4. JB= 1 J= 987 IAn= 6 IBT= 1 Dist= 1.43D+00 JB= 2 J= 2796 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 980 IAn= 6 IBT=12 Dist= 1.33D+00 I= 988 IAn= 6 Valence= 5. JB= 1 J= 989 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 995 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 987 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 994 IAn= 7 Valence= 4. JB= 1 J= 2792 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2793 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2794 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 993 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 995 IAn= 7 Valence= 4. JB= 1 J= 996 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2799 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 988 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 997 IAn= 6 Valence= 5. JB= 1 J= 998 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 999 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 996 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 999 IAn= 7 Valence= 4. JB= 1 J= 1000 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2810 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 997 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1001 IAn= 6 Valence= 5. JB= 1 J= 1002 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1007 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1000 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1007 IAn= 7 Valence= 4. JB= 1 J= 1008 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2814 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1001 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1009 IAn= 6 Valence= 5. JB= 1 J= 1010 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1015 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1008 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1012 IAn= 6 Valence= 5. JB= 1 J= 1013 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 1014 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 1011 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1015 IAn= 7 Valence= 4. JB= 1 J= 1016 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2823 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1009 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1017 IAn= 6 Valence= 5. JB= 1 J= 1018 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1026 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1016 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1020 IAn= 6 Valence= 5. JB= 1 J= 1021 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 1022 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 1019 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1021 IAn= 6 Valence= 5. JB= 1 J= 1023 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2817 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1020 IAn= 6 IBT=12 Dist= 1.40D+00 I= 1022 IAn= 6 Valence= 5. JB= 1 J= 1024 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 2818 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1020 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 1023 IAn= 6 Valence= 5. JB= 1 J= 1025 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2819 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1021 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1024 IAn= 6 Valence= 5. JB= 1 J= 1025 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2820 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1022 IAn= 6 IBT=12 Dist= 1.39D+00 I= 1025 IAn= 6 Valence= 5. JB= 1 J= 2821 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 1023 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 1024 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1026 IAn= 7 Valence= 4. JB= 1 J= 1027 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2836 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1017 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1028 IAn= 6 Valence= 5. JB= 1 J= 1029 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1035 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1027 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1034 IAn= 7 Valence= 4. JB= 1 J= 2832 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2833 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2834 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 4 J= 1033 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1035 IAn= 7 Valence= 4. JB= 1 J= 1036 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2842 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1028 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1037 IAn= 6 Valence= 5. JB= 1 J= 1038 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1044 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1036 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1041 IAn= 6 Valence= 5. JB= 1 J= 1042 IAn= 8 IBT= 2 Dist= 1.27D+00 JB= 2 J= 1043 IAn= 8 IBT= 2 Dist= 1.29D+00 JB= 3 J= 1040 IAn= 6 IBT= 1 Dist= 1.56D+00 I= 1044 IAn= 7 Valence= 4. JB= 1 J= 1045 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 2846 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1037 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1046 IAn= 6 Valence= 5. JB= 1 J= 1047 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1052 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1045 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1049 IAn= 6 Valence= 5. JB= 1 J= 1050 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1051 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 1048 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1052 IAn= 7 Valence= 4. JB= 1 J= 1053 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2849 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1046 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1054 IAn= 6 Valence= 5. JB= 1 J= 1055 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1056 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1053 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1056 IAn= 7 Valence= 4. JB= 1 J= 1057 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2855 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1054 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1058 IAn= 6 Valence= 5. JB= 1 J= 1059 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1064 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1057 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1061 IAn= 6 Valence= 5. JB= 1 J= 1062 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1063 IAn= 7 IBT= 2 Dist= 1.31D+00 JB= 3 J= 1060 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1063 IAn= 7 Valence= 4. JB= 1 J= 2852 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2853 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1061 IAn= 6 IBT= 2 Dist= 1.31D+00 I= 1064 IAn= 7 Valence= 4. JB= 1 J= 1065 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2866 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1058 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1066 IAn= 6 Valence= 5. JB= 1 J= 1067 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1072 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1065 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1072 IAn= 7 Valence= 4. JB= 1 J= 1073 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 2877 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1066 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1074 IAn= 6 Valence= 5. JB= 1 J= 1075 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1080 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1073 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1080 IAn= 7 Valence= 4. JB= 1 J= 1081 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2880 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1074 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1082 IAn= 6 Valence= 5. JB= 1 J= 1083 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1084 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1081 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1084 IAn= 7 Valence= 4. JB= 1 J= 1085 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 2887 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1082 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1086 IAn= 6 Valence= 5. JB= 1 J= 1087 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1094 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1085 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1089 IAn= 6 Valence= 5. JB= 1 J= 1090 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 1091 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 3 J= 1088 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1090 IAn= 7 Valence= 4. JB= 1 J= 1092 IAn= 6 IBT= 2 Dist= 1.32D+00 JB= 2 J= 1089 IAn= 6 IBT=12 Dist= 1.38D+00 I= 1091 IAn= 6 Valence= 5. JB= 1 J= 1093 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 2883 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1089 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 1092 IAn= 6 Valence= 5. JB= 1 J= 1093 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 2885 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1090 IAn= 7 IBT= 2 Dist= 1.32D+00 I= 1093 IAn= 7 Valence= 5. JB= 1 J= 2884 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1091 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 1092 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1094 IAn= 7 Valence= 4. JB= 1 J= 1095 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2900 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1086 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1096 IAn= 6 Valence= 5. JB= 1 J= 1097 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1103 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1095 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1102 IAn= 7 Valence= 4. JB= 1 J= 2896 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2897 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 2898 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1101 IAn= 6 IBT= 1 Dist= 1.47D+00 I= 1103 IAn= 7 Valence= 4. JB= 1 J= 1104 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2911 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1096 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1105 IAn= 6 Valence= 5. JB= 1 J= 1106 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1111 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1104 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1111 IAn= 7 Valence= 4. JB= 1 J= 1112 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2917 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1105 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1113 IAn= 6 Valence= 5. JB= 1 J= 1114 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1120 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1112 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1117 IAn= 6 Valence= 5. JB= 1 J= 1118 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 1119 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 1116 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1120 IAn= 7 Valence= 4. JB= 1 J= 1121 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2926 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1113 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1122 IAn= 6 Valence= 5. JB= 1 J= 1123 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1132 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1121 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1125 IAn= 6 Valence= 5. JB= 1 J= 1126 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 1127 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 1124 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1126 IAn= 6 Valence= 5. JB= 1 J= 1128 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 2920 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1125 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1128 IAn= 6 Valence= 5. JB= 1 J= 1130 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2922 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1126 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 1129 IAn= 6 Valence= 5. JB= 1 J= 1130 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 2923 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1127 IAn= 6 IBT=12 Dist= 1.39D+00 I= 1130 IAn= 6 Valence= 5. JB= 1 J= 1131 IAn= 8 IBT= 1 Dist= 1.38D+00 JB= 2 J= 1128 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 1129 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 1132 IAn= 7 Valence= 4. JB= 1 J= 1133 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2932 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1122 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1134 IAn= 6 Valence= 5. JB= 1 J= 1135 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1140 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1133 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1137 IAn= 6 Valence= 5. JB= 1 J= 1138 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1139 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1136 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1139 IAn= 7 Valence= 4. JB= 1 J= 2929 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2930 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1137 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1140 IAn= 7 Valence= 4. JB= 1 J= 1141 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2941 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1134 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1142 IAn= 6 Valence= 5. JB= 1 J= 1143 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1152 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1141 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1145 IAn= 6 Valence= 5. JB= 1 J= 1146 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 1147 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 1144 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1146 IAn= 6 Valence= 5. JB= 1 J= 1148 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2935 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1145 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 1147 IAn= 6 Valence= 5. JB= 1 J= 1149 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2936 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1145 IAn= 6 IBT=12 Dist= 1.39D+00 I= 1148 IAn= 6 Valence= 5. JB= 1 J= 1150 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2937 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1146 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1149 IAn= 6 Valence= 5. JB= 1 J= 1150 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 2938 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1147 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1150 IAn= 6 Valence= 5. JB= 1 J= 1151 IAn= 8 IBT= 1 Dist= 1.35D+00 JB= 2 J= 1148 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 1149 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1152 IAn= 7 Valence= 4. JB= 1 J= 1153 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 2947 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1142 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1154 IAn= 6 Valence= 5. JB= 1 J= 1155 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1160 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1153 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1157 IAn= 6 Valence= 5. JB= 1 J= 1158 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1159 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1156 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1159 IAn= 7 Valence= 4. JB= 1 J= 2944 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2945 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1157 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1160 IAn= 7 Valence= 4. JB= 1 J= 1161 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 2952 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1154 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1162 IAn= 6 Valence= 5. JB= 1 J= 1163 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1166 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1161 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1166 IAn= 7 Valence= 4. JB= 1 J= 1167 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2959 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1162 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1168 IAn= 6 Valence= 5. JB= 1 J= 1169 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1176 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1167 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1171 IAn= 6 Valence= 5. JB= 1 J= 1172 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 1173 IAn= 6 IBT= 2 Dist= 1.35D+00 JB= 3 J= 1170 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1172 IAn= 7 Valence= 4. JB= 1 J= 1174 IAn= 6 IBT= 2 Dist= 1.32D+00 JB= 2 J= 1171 IAn= 6 IBT=12 Dist= 1.38D+00 I= 1173 IAn= 6 Valence= 5. JB= 1 J= 1175 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 2955 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1171 IAn= 6 IBT= 2 Dist= 1.35D+00 I= 1174 IAn= 6 Valence= 5. JB= 1 J= 1175 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 2957 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1172 IAn= 7 IBT= 2 Dist= 1.32D+00 I= 1175 IAn= 7 Valence= 5. JB= 1 J= 2956 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1173 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 1174 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1176 IAn= 7 Valence= 4. JB= 1 J= 1177 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2965 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 1168 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1178 IAn= 6 Valence= 5. JB= 1 J= 1179 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1184 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1177 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1181 IAn= 6 Valence= 5. JB= 1 J= 1182 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1183 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1180 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1183 IAn= 7 Valence= 4. JB= 1 J= 2962 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 2963 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1181 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1184 IAn= 7 Valence= 4. JB= 1 J= 1185 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2974 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1178 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1186 IAn= 6 Valence= 5. JB= 1 J= 1187 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1191 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1185 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1191 IAn= 7 Valence= 4. JB= 1 J= 1192 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 2983 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1186 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1193 IAn= 6 Valence= 5. JB= 1 J= 1194 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1203 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1192 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1196 IAn= 6 Valence= 5. JB= 1 J= 1197 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 1198 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 1195 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1197 IAn= 6 Valence= 5. JB= 1 J= 1199 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 2977 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1196 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1198 IAn= 6 Valence= 5. JB= 1 J= 1200 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 2978 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1196 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1199 IAn= 6 Valence= 5. JB= 1 J= 1201 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2979 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1197 IAn= 6 IBT=12 Dist= 1.40D+00 I= 1200 IAn= 6 Valence= 5. JB= 1 J= 1201 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 2980 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1198 IAn= 6 IBT=12 Dist= 1.41D+00 I= 1201 IAn= 6 Valence= 5. JB= 1 J= 1202 IAn= 8 IBT= 1 Dist= 1.39D+00 JB= 2 J= 1199 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 1200 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 1203 IAn= 7 Valence= 4. JB= 1 J= 1204 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 2994 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1193 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1205 IAn= 6 Valence= 5. JB= 1 J= 1206 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1211 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1204 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1211 IAn= 7 Valence= 4. JB= 1 J= 1212 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3003 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1205 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1213 IAn= 6 Valence= 5. JB= 1 J= 1214 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1219 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1212 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1219 IAn= 7 Valence= 4. JB= 1 J= 1220 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3008 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1213 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1221 IAn= 6 Valence= 5. JB= 1 J= 1222 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1224 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1220 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1224 IAn= 7 Valence= 4. JB= 1 J= 1225 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3012 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1221 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1226 IAn= 6 Valence= 5. JB= 1 J= 1227 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1232 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1225 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1229 IAn= 6 Valence= 5. JB= 1 J= 1230 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1231 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 3 J= 1228 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1232 IAn= 7 Valence= 4. JB= 1 J= 1233 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3025 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1226 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1234 IAn= 6 Valence= 5. JB= 1 J= 1235 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1241 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1233 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1240 IAn= 7 Valence= 4. JB= 1 J= 3021 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3022 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 3023 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1239 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1241 IAn= 7 Valence= 4. JB= 1 J= 1242 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3033 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1234 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1243 IAn= 6 Valence= 5. JB= 1 J= 1244 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1250 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1242 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1247 IAn= 6 Valence= 5. JB= 1 J= 1248 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1249 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1246 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1249 IAn= 7 Valence= 4. JB= 1 J= 3030 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3031 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 1247 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1250 IAn= 7 Valence= 4. JB= 1 J= 1251 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3046 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1243 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1252 IAn= 6 Valence= 5. JB= 1 J= 1253 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1259 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1251 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1258 IAn= 7 Valence= 4. JB= 1 J= 3042 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3043 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 3044 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1257 IAn= 6 IBT= 1 Dist= 1.48D+00 I= 1259 IAn= 7 Valence= 4. JB= 1 J= 1260 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3052 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1252 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1261 IAn= 6 Valence= 5. JB= 1 J= 1262 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1267 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1260 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1264 IAn= 6 Valence= 5. JB= 1 J= 1265 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1266 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1263 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1266 IAn= 7 Valence= 4. JB= 1 J= 3049 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3050 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1264 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1267 IAn= 7 Valence= 4. JB= 1 J= 1268 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3055 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1261 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1269 IAn= 6 Valence= 5. JB= 1 J= 1270 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1271 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1268 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1271 IAn= 7 Valence= 4. JB= 1 J= 1272 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3066 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1269 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1273 IAn= 6 Valence= 5. JB= 1 J= 1274 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1279 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1272 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1279 IAn= 7 Valence= 4. JB= 1 J= 1280 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3079 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1273 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1281 IAn= 6 Valence= 5. JB= 1 J= 1282 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1288 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1280 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1287 IAn= 7 Valence= 4. JB= 1 J= 3075 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3076 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 3077 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1286 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1288 IAn= 7 Valence= 4. JB= 1 J= 1289 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3088 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1281 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1290 IAn= 6 Valence= 5. JB= 1 J= 1291 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1295 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1289 IAn= 6 IBT= 1 Dist= 1.55D+00 I= 1295 IAn= 7 Valence= 4. JB= 1 J= 1296 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3094 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1290 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1297 IAn= 6 Valence= 5. JB= 1 J= 1298 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1303 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1296 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1300 IAn= 6 Valence= 5. JB= 1 J= 1301 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1302 IAn= 7 IBT=12 Dist= 1.36D+00 JB= 3 J= 1299 IAn= 6 IBT= 1 Dist= 1.56D+00 I= 1302 IAn= 7 Valence= 4. JB= 1 J= 3091 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3092 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1300 IAn= 6 IBT=12 Dist= 1.36D+00 I= 1303 IAn= 7 Valence= 4. JB= 1 J= 1304 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3103 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1297 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1305 IAn= 6 Valence= 5. JB= 1 J= 1306 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1314 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1304 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1309 IAn= 6 Valence= 5. JB= 1 J= 1311 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 3098 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1308 IAn= 6 IBT=12 Dist= 1.40D+00 I= 1310 IAn= 6 Valence= 5. JB= 1 J= 1312 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 3097 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1308 IAn= 6 IBT=12 Dist= 1.39D+00 I= 1311 IAn= 6 Valence= 5. JB= 1 J= 1313 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 3100 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1309 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1312 IAn= 6 Valence= 5. JB= 1 J= 1313 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 3099 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1310 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1313 IAn= 6 Valence= 5. JB= 1 J= 3101 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 1311 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 1312 IAn= 6 IBT=12 Dist= 1.40D+00 I= 1314 IAn= 7 Valence= 4. JB= 1 J= 1315 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3116 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1305 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1316 IAn= 6 Valence= 5. JB= 1 J= 1317 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1323 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1315 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1322 IAn= 7 Valence= 4. JB= 1 J= 3112 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3113 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 3114 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1321 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1323 IAn= 7 Valence= 4. JB= 1 J= 1324 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3127 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1316 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1325 IAn= 6 Valence= 5. JB= 1 J= 1326 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1331 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1324 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1331 IAn= 7 Valence= 4. JB= 1 J= 1332 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3140 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1325 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1333 IAn= 6 Valence= 5. JB= 1 J= 1334 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1342 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1332 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1338 IAn= 7 Valence= 4. JB= 1 J= 1339 IAn= 6 IBT=12 Dist= 1.33D+00 JB= 2 J= 3134 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1337 IAn= 6 IBT= 1 Dist= 1.46D+00 I= 1339 IAn= 6 Valence= 5. JB= 1 J= 1340 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 1341 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1338 IAn= 7 IBT=12 Dist= 1.33D+00 I= 1340 IAn= 7 Valence= 4. JB= 1 J= 3135 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3136 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1339 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1341 IAn= 7 Valence= 4. JB= 1 J= 3137 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3138 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1339 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1342 IAn= 7 Valence= 4. JB= 1 J= 1343 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3147 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1333 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1344 IAn= 6 Valence= 5. JB= 1 J= 1345 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1352 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1343 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1347 IAn= 6 Valence= 5. JB= 1 J= 1348 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 1349 IAn= 6 IBT= 2 Dist= 1.35D+00 JB= 3 J= 1346 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1348 IAn= 7 Valence= 4. JB= 1 J= 1350 IAn= 6 IBT= 2 Dist= 1.32D+00 JB= 2 J= 1347 IAn= 6 IBT=12 Dist= 1.38D+00 I= 1349 IAn= 6 Valence= 5. JB= 1 J= 1351 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 3143 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1347 IAn= 6 IBT= 2 Dist= 1.35D+00 I= 1350 IAn= 6 Valence= 5. JB= 1 J= 1351 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 3145 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1348 IAn= 7 IBT= 2 Dist= 1.32D+00 I= 1351 IAn= 7 Valence= 5. JB= 1 J= 3144 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1349 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 1350 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1352 IAn= 7 Valence= 4. JB= 1 J= 1353 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3153 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1344 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1354 IAn= 6 Valence= 5. JB= 1 J= 1355 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1360 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1353 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1357 IAn= 6 Valence= 5. JB= 1 J= 1358 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1359 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1356 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1359 IAn= 7 Valence= 4. JB= 1 J= 3150 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3151 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1357 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1360 IAn= 7 Valence= 4. JB= 1 J= 1361 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 3164 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1354 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1362 IAn= 6 Valence= 5. JB= 1 J= 1363 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1368 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1361 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1368 IAn= 7 Valence= 4. JB= 1 J= 1369 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3170 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1362 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1370 IAn= 6 Valence= 5. JB= 1 J= 1371 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1377 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1369 IAn= 6 IBT= 1 Dist= 1.55D+00 I= 1374 IAn= 6 Valence= 5. JB= 1 J= 1375 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 1376 IAn= 8 IBT= 2 Dist= 1.27D+00 JB= 3 J= 1373 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1377 IAn= 7 Valence= 4. JB= 1 J= 1378 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 3174 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1370 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1379 IAn= 6 Valence= 5. JB= 1 J= 1380 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1385 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1378 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1382 IAn= 6 Valence= 5. JB= 1 J= 1383 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 1384 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 1381 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1385 IAn= 7 Valence= 4. JB= 1 J= 1386 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3177 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1379 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1387 IAn= 6 Valence= 5. JB= 1 J= 1388 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1389 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1386 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1389 IAn= 7 Valence= 4. JB= 1 J= 1390 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3182 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1387 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1391 IAn= 6 Valence= 5. JB= 1 J= 1392 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1395 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1390 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1395 IAn= 7 Valence= 4. JB= 1 J= 1396 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3191 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1391 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1397 IAn= 6 Valence= 5. JB= 1 J= 1398 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1402 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1396 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1402 IAn= 7 Valence= 4. JB= 1 J= 1403 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3199 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1397 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1404 IAn= 6 Valence= 5. JB= 1 J= 1405 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1411 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1403 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1408 IAn= 6 Valence= 5. JB= 1 J= 1409 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1410 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1407 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1410 IAn= 7 Valence= 4. JB= 1 J= 3196 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3197 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1408 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1411 IAn= 7 Valence= 4. JB= 1 J= 1412 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3210 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1404 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1413 IAn= 6 Valence= 5. JB= 1 J= 1414 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1419 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1412 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1419 IAn= 7 Valence= 4. JB= 1 J= 1420 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3215 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1413 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1421 IAn= 6 Valence= 5. JB= 1 J= 1422 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1424 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1420 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1424 IAn= 7 Valence= 4. JB= 1 J= 1425 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3219 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1421 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1426 IAn= 6 Valence= 5. JB= 1 J= 1427 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1432 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1425 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1429 IAn= 6 Valence= 5. JB= 1 J= 1430 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 2 J= 1431 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 1428 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1432 IAn= 7 Valence= 4. JB= 1 J= 1433 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3226 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1426 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1434 IAn= 6 Valence= 5. JB= 1 J= 1435 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1442 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1433 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1437 IAn= 6 Valence= 5. JB= 1 J= 1438 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 1439 IAn= 6 IBT= 2 Dist= 1.35D+00 JB= 3 J= 1436 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1439 IAn= 6 Valence= 5. JB= 1 J= 1441 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 3222 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1437 IAn= 6 IBT= 2 Dist= 1.35D+00 I= 1440 IAn= 6 Valence= 5. JB= 1 J= 1441 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 3224 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1438 IAn= 7 IBT=12 Dist= 1.32D+00 I= 1441 IAn= 7 Valence= 5. JB= 1 J= 3223 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1439 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 1440 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1442 IAn= 7 Valence= 4. JB= 1 J= 1443 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3235 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1434 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1444 IAn= 6 Valence= 5. JB= 1 J= 1445 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1454 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1443 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1447 IAn= 6 Valence= 5. JB= 1 J= 1448 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 1449 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 1446 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1448 IAn= 6 Valence= 5. JB= 1 J= 1450 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 3229 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1447 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1450 IAn= 6 Valence= 5. JB= 1 J= 1452 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 3231 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1448 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 1451 IAn= 6 Valence= 5. JB= 1 J= 1452 IAn= 6 IBT= 2 Dist= 1.39D+00 JB= 2 J= 3232 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1449 IAn= 6 IBT=12 Dist= 1.39D+00 I= 1452 IAn= 6 Valence= 5. JB= 1 J= 1453 IAn= 8 IBT= 1 Dist= 1.36D+00 JB= 2 J= 1450 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 1451 IAn= 6 IBT= 2 Dist= 1.39D+00 I= 1454 IAn= 7 Valence= 4. JB= 1 J= 1455 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3243 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1444 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1456 IAn= 6 Valence= 5. JB= 1 J= 1457 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1463 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1455 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1460 IAn= 6 Valence= 5. JB= 1 J= 1461 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1462 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1459 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1462 IAn= 7 Valence= 4. JB= 1 J= 3240 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3241 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1460 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1463 IAn= 7 Valence= 4. JB= 1 J= 1464 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3251 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1456 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1465 IAn= 6 Valence= 5. JB= 1 J= 1466 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1472 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1464 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1469 IAn= 6 Valence= 5. JB= 1 J= 1470 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1471 IAn= 7 IBT=12 Dist= 1.35D+00 JB= 3 J= 1468 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1471 IAn= 7 Valence= 4. JB= 1 J= 3248 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3249 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1469 IAn= 6 IBT=12 Dist= 1.35D+00 I= 1472 IAn= 7 Valence= 4. JB= 1 J= 1473 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3257 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1465 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1474 IAn= 6 Valence= 5. JB= 1 J= 1475 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1480 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1473 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1477 IAn= 6 Valence= 5. JB= 1 J= 1478 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1479 IAn= 7 IBT= 2 Dist= 1.31D+00 JB= 3 J= 1476 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1479 IAn= 7 Valence= 4. JB= 1 J= 3254 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3255 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1477 IAn= 6 IBT= 2 Dist= 1.31D+00 I= 1480 IAn= 7 Valence= 4. JB= 1 J= 1481 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 3264 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1474 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1482 IAn= 6 Valence= 5. JB= 1 J= 1483 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1487 IAn= 7 IBT=22 Dist= 1.33D+00 JB= 3 J= 1481 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1487 IAn= 7 Valence= 4. JB= 1 J= 1488 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1493 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 3 J= 1482 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1489 IAn= 6 Valence= 5. JB= 1 J= 1490 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1494 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1488 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1494 IAn= 7 Valence= 4. JB= 1 J= 1495 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3282 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1489 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1496 IAn= 6 Valence= 5. JB= 1 J= 1497 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1502 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1495 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1502 IAn= 7 Valence= 4. JB= 1 J= 1503 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3285 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1496 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1504 IAn= 6 Valence= 5. JB= 1 J= 1505 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1506 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1503 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1506 IAn= 7 Valence= 4. JB= 1 J= 1507 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3289 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1504 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1508 IAn= 6 Valence= 5. JB= 1 J= 1509 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1514 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1507 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1511 IAn= 6 Valence= 5. JB= 1 J= 1512 IAn= 8 IBT= 2 Dist= 1.27D+00 JB= 2 J= 1513 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 1510 IAn= 6 IBT= 1 Dist= 1.59D+00 I= 1514 IAn= 7 Valence= 4. JB= 1 J= 1515 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3292 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1508 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1516 IAn= 6 Valence= 5. JB= 1 J= 1517 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1518 IAn= 7 IBT=22 Dist= 1.33D+00 JB= 3 J= 1515 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1518 IAn= 7 Valence= 4. JB= 1 J= 1519 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1524 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 3 J= 1516 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1520 IAn= 6 Valence= 5. JB= 1 J= 1521 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1525 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1519 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1525 IAn= 7 Valence= 4. JB= 1 J= 1526 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3308 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1520 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1527 IAn= 6 Valence= 5. JB= 1 J= 1528 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1532 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1526 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1532 IAn= 7 Valence= 4. JB= 1 J= 1533 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3319 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1527 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1534 IAn= 6 Valence= 5. JB= 1 J= 1535 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1540 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1533 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1540 IAn= 7 Valence= 4. JB= 1 J= 1541 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3330 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1534 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1542 IAn= 6 Valence= 5. JB= 1 J= 1543 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1548 IAn= 7 IBT=22 Dist= 1.33D+00 JB= 3 J= 1541 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1548 IAn= 7 Valence= 4. JB= 1 J= 1549 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 1554 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 1542 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1550 IAn= 6 Valence= 5. JB= 1 J= 1551 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1555 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1549 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1555 IAn= 7 Valence= 4. JB= 1 J= 1556 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3341 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1550 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1557 IAn= 6 Valence= 5. JB= 1 J= 1558 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1563 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1556 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1560 IAn= 6 Valence= 5. JB= 1 J= 1561 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1562 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 3 J= 1559 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1563 IAn= 7 Valence= 4. JB= 1 J= 1564 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3347 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1557 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1565 IAn= 6 Valence= 5. JB= 1 J= 1566 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1571 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1564 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1568 IAn= 6 Valence= 5. JB= 1 J= 1569 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1570 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1567 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1570 IAn= 7 Valence= 4. JB= 1 J= 3344 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3345 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1568 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1571 IAn= 7 Valence= 4. JB= 1 J= 1572 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3354 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1565 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1573 IAn= 6 Valence= 5. JB= 1 J= 1574 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1581 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1572 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1576 IAn= 6 Valence= 5. JB= 1 J= 1577 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 1578 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 3 J= 1575 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1577 IAn= 7 Valence= 4. JB= 1 J= 1579 IAn= 6 IBT= 2 Dist= 1.32D+00 JB= 2 J= 1576 IAn= 6 IBT=12 Dist= 1.38D+00 I= 1578 IAn= 6 Valence= 5. JB= 1 J= 1580 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 3350 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1576 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 1579 IAn= 6 Valence= 5. JB= 1 J= 1580 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 3352 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1577 IAn= 7 IBT= 2 Dist= 1.32D+00 I= 1580 IAn= 7 Valence= 5. JB= 1 J= 3351 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1578 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 1579 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1581 IAn= 7 Valence= 4. JB= 1 J= 1582 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3363 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1573 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1583 IAn= 6 Valence= 5. JB= 1 J= 1584 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1593 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1582 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1590 IAn= 6 Valence= 5. JB= 1 J= 1591 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 2 J= 3360 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1588 IAn= 6 IBT=12 Dist= 1.39D+00 I= 1591 IAn= 6 Valence= 5. JB= 1 J= 1592 IAn= 8 IBT= 1 Dist= 1.36D+00 JB= 2 J= 1589 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 3 J= 1590 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 1593 IAn= 7 Valence= 4. JB= 1 J= 1594 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3374 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1583 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1595 IAn= 6 Valence= 5. JB= 1 J= 1596 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1601 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1594 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1601 IAn= 7 Valence= 4. JB= 1 J= 1602 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3379 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1595 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1603 IAn= 6 Valence= 5. JB= 1 J= 1604 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1607 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1602 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1607 IAn= 7 Valence= 4. JB= 1 J= 1608 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3386 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1603 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1609 IAn= 6 Valence= 5. JB= 1 J= 1610 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1614 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1608 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1614 IAn= 7 Valence= 4. JB= 1 J= 1615 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3394 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1609 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1616 IAn= 6 Valence= 5. JB= 1 J= 1617 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1623 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1615 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1620 IAn= 6 Valence= 5. JB= 1 J= 1621 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1622 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1619 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1622 IAn= 7 Valence= 4. JB= 1 J= 3391 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3392 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1620 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1623 IAn= 7 Valence= 4. JB= 1 J= 1624 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3399 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1616 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1625 IAn= 6 Valence= 5. JB= 1 J= 1626 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1629 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1624 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1629 IAn= 7 Valence= 4. JB= 1 J= 1630 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3404 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1625 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1631 IAn= 6 Valence= 5. JB= 1 J= 1632 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1634 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1630 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1634 IAn= 7 Valence= 4. JB= 1 J= 1635 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3415 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1631 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1636 IAn= 6 Valence= 5. JB= 1 J= 1637 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1642 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1635 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1642 IAn= 7 Valence= 4. JB= 1 J= 1643 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3420 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1636 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1644 IAn= 6 Valence= 5. JB= 1 J= 1645 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1648 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1643 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1648 IAn= 7 Valence= 4. JB= 1 J= 1649 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3433 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1644 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1650 IAn= 6 Valence= 5. JB= 1 J= 1651 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1657 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1649 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1656 IAn= 7 Valence= 4. JB= 1 J= 3429 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3430 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 3431 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1655 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1657 IAn= 7 Valence= 4. JB= 1 J= 1658 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3437 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1650 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1659 IAn= 6 Valence= 5. JB= 1 J= 1660 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1665 IAn= 7 IBT=22 Dist= 1.34D+00 JB= 3 J= 1658 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1662 IAn= 6 Valence= 5. JB= 1 J= 1663 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1664 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 3 J= 1661 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1665 IAn= 7 Valence= 4. JB= 1 J= 1666 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1671 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 3 J= 1659 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1667 IAn= 6 Valence= 5. JB= 1 J= 1668 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1672 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1666 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1669 IAn= 6 Valence= 5. JB= 1 J= 1670 IAn= 6 IBT=12 Dist= 1.45D+00 JB= 2 J= 3438 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 3439 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 4 J= 1666 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1670 IAn= 6 Valence= 5. JB= 1 J= 1671 IAn= 6 IBT= 1 Dist= 1.51D+00 JB= 2 J= 3440 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 3441 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 4 J= 1669 IAn= 6 IBT=12 Dist= 1.45D+00 I= 1672 IAn= 7 Valence= 4. JB= 1 J= 1673 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 3450 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1667 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1674 IAn= 6 Valence= 5. JB= 1 J= 1675 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1680 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1673 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1677 IAn= 6 Valence= 5. JB= 1 J= 1678 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1679 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1676 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1679 IAn= 7 Valence= 4. JB= 1 J= 3447 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3448 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1677 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1680 IAn= 7 Valence= 4. JB= 1 J= 1681 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3456 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1674 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1682 IAn= 6 Valence= 5. JB= 1 J= 1683 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1689 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1681 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1686 IAn= 6 Valence= 5. JB= 1 J= 1687 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1688 IAn= 8 IBT= 2 Dist= 1.26D+00 JB= 3 J= 1685 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1689 IAn= 7 Valence= 4. JB= 1 J= 1690 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3469 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1682 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1691 IAn= 6 Valence= 5. JB= 1 J= 1692 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1698 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1690 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1697 IAn= 7 Valence= 4. JB= 1 J= 3465 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3466 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 3467 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 4 J= 1696 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1698 IAn= 7 Valence= 4. JB= 1 J= 1699 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3482 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1691 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1700 IAn= 6 Valence= 5. JB= 1 J= 1701 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1709 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1699 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1705 IAn= 7 Valence= 4. JB= 1 J= 1706 IAn= 6 IBT= 2 Dist= 1.31D+00 JB= 2 J= 3476 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1704 IAn= 6 IBT= 1 Dist= 1.41D+00 I= 1706 IAn= 6 Valence= 6. JB= 1 J= 1707 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 2 J= 1708 IAn= 7 IBT= 2 Dist= 1.31D+00 JB= 3 J= 1705 IAn= 7 IBT= 2 Dist= 1.31D+00 I= 1707 IAn= 7 Valence= 4. JB= 1 J= 3477 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3478 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1706 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1708 IAn= 7 Valence= 4. JB= 1 J= 3479 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 3480 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1706 IAn= 6 IBT= 2 Dist= 1.31D+00 I= 1709 IAn= 7 Valence= 4. JB= 1 J= 1710 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3486 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1700 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1711 IAn= 6 Valence= 5. JB= 1 J= 1712 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1717 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 3 J= 1710 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1714 IAn= 6 Valence= 5. JB= 1 J= 1715 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1716 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 1713 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1717 IAn= 7 Valence= 4. JB= 1 J= 1718 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3493 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1711 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1719 IAn= 6 Valence= 5. JB= 1 J= 1720 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1727 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1718 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1722 IAn= 6 Valence= 5. JB= 1 J= 1723 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 1724 IAn= 6 IBT= 2 Dist= 1.35D+00 JB= 3 J= 1721 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1723 IAn= 7 Valence= 4. JB= 1 J= 1725 IAn= 6 IBT= 2 Dist= 1.32D+00 JB= 2 J= 1722 IAn= 6 IBT=12 Dist= 1.38D+00 I= 1724 IAn= 6 Valence= 5. JB= 1 J= 1726 IAn= 7 IBT=12 Dist= 1.37D+00 JB= 2 J= 3489 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1722 IAn= 6 IBT= 2 Dist= 1.35D+00 I= 1725 IAn= 6 Valence= 5. JB= 1 J= 1726 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 3491 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1723 IAn= 7 IBT= 2 Dist= 1.32D+00 I= 1726 IAn= 7 Valence= 5. JB= 1 J= 3490 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1724 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 3 J= 1725 IAn= 6 IBT= 2 Dist= 1.32D+00 I= 1727 IAn= 7 Valence= 4. JB= 1 J= 1728 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3502 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1719 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1729 IAn= 6 Valence= 5. JB= 1 J= 1730 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1735 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1728 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1735 IAn= 7 Valence= 4. JB= 1 J= 1736 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3511 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1729 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1737 IAn= 6 Valence= 5. JB= 1 J= 1738 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1742 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1736 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1742 IAn= 7 Valence= 4. JB= 1 J= 1743 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3522 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1737 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1744 IAn= 6 Valence= 5. JB= 1 J= 1745 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1750 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1743 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1750 IAn= 7 Valence= 4. JB= 1 J= 1751 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3533 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1744 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1752 IAn= 6 Valence= 5. JB= 1 J= 1753 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1758 IAn= 7 IBT= 2 Dist= 1.31D+00 JB= 3 J= 1751 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1758 IAn= 7 Valence= 4. JB= 1 J= 1759 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3539 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1752 IAn= 6 IBT= 2 Dist= 1.31D+00 I= 1760 IAn= 6 Valence= 5. JB= 1 J= 1761 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1767 IAn= 7 IBT=12 Dist= 1.32D+00 JB= 3 J= 1759 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1764 IAn= 6 Valence= 5. JB= 1 J= 1765 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1766 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 3 J= 1763 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1767 IAn= 7 Valence= 4. JB= 1 J= 1768 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3548 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1760 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1769 IAn= 6 Valence= 5. JB= 1 J= 1770 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1778 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1768 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1772 IAn= 6 Valence= 5. JB= 1 J= 1773 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 1774 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 1771 IAn= 6 IBT= 1 Dist= 1.51D+00 I= 1773 IAn= 6 Valence= 5. JB= 1 J= 1775 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 3543 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1772 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1774 IAn= 6 Valence= 5. JB= 1 J= 1776 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 3542 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1772 IAn= 6 IBT= 2 Dist= 1.38D+00 I= 1775 IAn= 6 Valence= 5. JB= 1 J= 1777 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 2 J= 3545 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1773 IAn= 6 IBT=12 Dist= 1.40D+00 I= 1776 IAn= 6 Valence= 5. JB= 1 J= 1777 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 2 J= 3544 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1774 IAn= 6 IBT=12 Dist= 1.41D+00 I= 1777 IAn= 6 Valence= 5. JB= 1 J= 3546 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 2 J= 1775 IAn= 6 IBT= 2 Dist= 1.38D+00 JB= 3 J= 1776 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 1778 IAn= 7 Valence= 4. JB= 1 J= 1779 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3557 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1769 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1780 IAn= 6 Valence= 5. JB= 1 J= 1781 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1785 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1779 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1785 IAn= 7 Valence= 4. JB= 1 J= 1786 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3564 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1780 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1787 IAn= 6 Valence= 5. JB= 1 J= 1788 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1792 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1786 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1792 IAn= 7 Valence= 4. JB= 1 J= 1793 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 2 J= 3569 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1787 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1794 IAn= 6 Valence= 5. JB= 1 J= 1795 IAn= 8 IBT= 2 Dist= 1.24D+00 JB= 2 J= 1797 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1793 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1797 IAn= 7 Valence= 4. JB= 1 J= 1798 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3574 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1794 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1799 IAn= 6 Valence= 5. JB= 1 J= 1800 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1802 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1798 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1802 IAn= 7 Valence= 4. JB= 1 J= 1803 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 2 J= 3577 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 3 J= 1799 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1804 IAn= 6 Valence= 5. JB= 1 J= 1805 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 2 J= 1806 IAn= 7 IBT=12 Dist= 1.34D+00 JB= 3 J= 1803 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1806 IAn= 7 Valence= 4. JB= 1 J= 1807 IAn= 6 IBT= 1 Dist= 1.46D+00 JB= 2 J= 3588 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1804 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1808 IAn= 6 Valence= 5. JB= 1 J= 1809 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1814 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1807 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1814 IAn= 7 Valence= 4. JB= 1 J= 1815 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 3595 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1808 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1816 IAn= 6 Valence= 5. JB= 1 J= 1817 IAn= 8 IBT= 2 Dist= 1.25D+00 JB= 2 J= 1821 IAn= 7 IBT=12 Dist= 1.33D+00 JB= 3 J= 1815 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1821 IAn= 7 Valence= 4. JB= 1 J= 1822 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 3602 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1816 IAn= 6 IBT=12 Dist= 1.33D+00 I= 1826 IAn= 6 Valence= 5. JB= 1 J= 1827 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 1828 IAn= 6 IBT= 2 Dist= 1.36D+00 JB= 3 J= 1825 IAn= 6 IBT= 1 Dist= 1.50D+00 I= 1828 IAn= 6 Valence= 5. JB= 1 J= 1830 IAn= 7 IBT=12 Dist= 1.38D+00 JB= 2 J= 3598 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1826 IAn= 6 IBT= 2 Dist= 1.36D+00 I= 1829 IAn= 6 Valence= 5. JB= 1 J= 1830 IAn= 7 IBT= 2 Dist= 1.32D+00 JB= 2 J= 3600 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1827 IAn= 7 IBT=12 Dist= 1.33D+00 I= 1830 IAn= 7 Valence= 5. JB= 1 J= 3599 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1828 IAn= 6 IBT=12 Dist= 1.38D+00 JB= 3 J= 1829 IAn= 6 IBT= 2 Dist= 1.32D+00 Read MM parameter file: Include all MM classes MM sanity checks: All charges sum to: -5.38840000 Charges of atoms sum to: -5.38840000 Layer 1 (S) has 34 atoms and charge 0.61160000 sum= 0.61160000 Layer 2 (R) adds 3574 atoms and charge -6.00000000 sum= -5.38840000 Residue 1 PDB Number 2_A SER has 13 atoms, and a charge of 1.00000000 Residue 2 PDB Number 3_A LYS has 22 atoms, and a charge of 1.00000000 Residue 3 PDB Number 4_A GLY has 7 atoms, and a charge of 0.00000000 Residue 4 PDB Number 5_A GLU has 15 atoms, and a charge of -1.00000000 Residue 5 PDB Number 6_A GLU has 15 atoms, and a charge of -1.00000000 Residue 6 PDB Number 7_A LEU has 19 atoms, and a charge of 0.00000000 Residue 7 PDB Number 8_A PHE has 20 atoms, and a charge of 0.00000000 Residue 8 PDB Number 9_A THR has 14 atoms, and a charge of 0.00000000 Residue 9 PDB Number 10_A GLY has 7 atoms, and a charge of 0.00000000 Residue 10 PDB Number 11_A VAL has 16 atoms, and a charge of 0.00000000 Residue 11 PDB Number 12_A VAL has 16 atoms, and a charge of 0.00000000 Residue 12 PDB Number 13_A PRO has 14 atoms, and a charge of 0.00000000 Residue 13 PDB Number 14_A ILE has 19 atoms, and a charge of 0.00000000 Residue 14 PDB Number 15_A LEU has 19 atoms, and a charge of 0.00000000 Residue 15 PDB Number 16_A VAL has 16 atoms, and a charge of 0.00000000 Residue 16 PDB Number 17_A GLU has 15 atoms, and a charge of -1.00000000 Residue 17 PDB Number 18_A LEU has 19 atoms, and a charge of 0.00000000 Residue 18 PDB Number 19_A ASP has 12 atoms, and a charge of -1.00000000 Residue 19 PDB Number 20_A GLY has 7 atoms, and a charge of 0.00000000 Residue 20 PDB Number 21_A ASP has 12 atoms, and a charge of -1.00000000 Residue 21 PDB Number 22_A VAL has 16 atoms, and a charge of 0.00000000 Residue 22 PDB Number 23_A ASN has 14 atoms, and a charge of 0.00000000 Residue 23 PDB Number 24_A GLY has 7 atoms, and a charge of 0.00000000 Residue 24 PDB Number 25_A HIS has 17 atoms, and a charge of 0.00000000 Residue 25 PDB Number 26_A LYS has 22 atoms, and a charge of 1.00000000 Residue 26 PDB Number 27_A PHE has 20 atoms, and a charge of 0.00000000 Residue 27 PDB Number 28_A SER has 11 atoms, and a charge of 0.00000000 Residue 28 PDB Number 29_A VAL has 16 atoms, and a charge of 0.00000000 Residue 29 PDB Number 30_A SER has 11 atoms, and a charge of 0.00000000 Residue 30 PDB Number 31_A GLY has 7 atoms, and a charge of 0.00000000 Residue 31 PDB Number 32_A GLU has 15 atoms, and a charge of -1.00000000 Residue 32 PDB Number 33_A GLY has 7 atoms, and a charge of 0.00000000 Residue 33 PDB Number 34_A GLU has 15 atoms, and a charge of -1.00000000 Residue 34 PDB Number 35_A GLY has 7 atoms, and a charge of 0.00000000 Residue 35 PDB Number 36_A ASP has 12 atoms, and a charge of -1.00000000 Residue 36 PDB Number 37_A ALA has 10 atoms, and a charge of 0.00000000 Residue 37 PDB Number 38_A THR has 14 atoms, and a charge of 0.00000000 Residue 38 PDB Number 39_A TYR has 21 atoms, and a charge of 0.00000000 Residue 39 PDB Number 40_A GLY has 7 atoms, and a charge of 0.00000000 Residue 40 PDB Number 41_A LYS has 22 atoms, and a charge of 1.00000000 Residue 41 PDB Number 42_A LEU has 19 atoms, and a charge of 0.00000000 Residue 42 PDB Number 43_A THR has 14 atoms, and a charge of 0.00000000 Residue 43 PDB Number 44_A LEU has 19 atoms, and a charge of 0.00000000 Residue 44 PDB Number 45_A LYS has 22 atoms, and a charge of 1.00000000 Residue 45 PDB Number 46_A PHE has 20 atoms, and a charge of 0.00000000 Residue 46 PDB Number 47_A ILE has 19 atoms, and a charge of 0.00000000 Residue 47 PDB Number 48_A CYS has 11 atoms, and a charge of 0.00000000 Residue 48 PDB Number 49_A THR has 14 atoms, and a charge of 0.00000000 Residue 49 PDB Number 50_A THR has 14 atoms, and a charge of 0.00000000 Residue 50 PDB Number 51_A GLY has 7 atoms, and a charge of 0.00000000 Residue 51 PDB Number 52_A LYS has 22 atoms, and a charge of 1.00000000 Residue 52 PDB Number 53_A LEU has 19 atoms, and a charge of 0.00000000 Residue 53 PDB Number 54_A PRO has 14 atoms, and a charge of 0.00000000 Residue 54 PDB Number 55_A VAL has 16 atoms, and a charge of 0.00000000 Residue 55 PDB Number 56_A PRO has 14 atoms, and a charge of 0.00000000 Residue 56 PDB Number 57_A TRP has 24 atoms, and a charge of 0.00000000 Residue 57 PDB Number 58_A PRO has 14 atoms, and a charge of 0.00000000 Residue 58 PDB Number 59_A THR has 14 atoms, and a charge of 0.00000000 Residue 59 PDB Number 60_A LEU has 19 atoms, and a charge of 0.00000000 Residue 60 PDB Number 61_A VAL has 16 atoms, and a charge of 0.00000000 Residue 61 PDB Number 62_A THR has 14 atoms, and a charge of 0.00000000 Residue 62 PDB Number 63_A THR has 14 atoms, and a charge of 0.00000000 Residue 63 PDB Number 64_A PHE has 20 atoms, and a charge of 0.00000000 Residue 64 PDB Number 66_A CSY has 34 atoms, and a charge of 0.61160000 Residue 65 PDB Number 68_A VAL has 16 atoms, and a charge of 0.00000000 Residue 66 PDB Number 69_A GLN has 17 atoms, and a charge of 0.00000000 Residue 67 PDB Number 70_A CYS has 11 atoms, and a charge of 0.00000000 Residue 68 PDB Number 71_A PHE has 20 atoms, and a charge of 0.00000000 Residue 69 PDB Number 72_A SER has 11 atoms, and a charge of 0.00000000 Residue 70 PDB Number 73_A ARG has 24 atoms, and a charge of 1.00000000 Residue 71 PDB Number 74_A TYR has 21 atoms, and a charge of 0.00000000 Residue 72 PDB Number 75_A PRO has 14 atoms, and a charge of 0.00000000 Residue 73 PDB Number 76_A ASP has 12 atoms, and a charge of -1.00000000 Residue 74 PDB Number 77_A HIS has 17 atoms, and a charge of 0.00000000 Residue 75 PDB Number 78_A MET has 17 atoms, and a charge of 0.00000000 Residue 76 PDB Number 79_A LYS has 22 atoms, and a charge of 1.00000000 Residue 77 PDB Number 80_A ARG has 24 atoms, and a charge of 1.00000000 Residue 78 PDB Number 81_A HIS has 17 atoms, and a charge of 0.00000000 Residue 79 PDB Number 82_A ASP has 12 atoms, and a charge of -1.00000000 Residue 80 PDB Number 83_A PHE has 20 atoms, and a charge of 0.00000000 Residue 81 PDB Number 84_A PHE has 20 atoms, and a charge of 0.00000000 Residue 82 PDB Number 85_A LYS has 22 atoms, and a charge of 1.00000000 Residue 83 PDB Number 86_A SER has 11 atoms, and a charge of 0.00000000 Residue 84 PDB Number 87_A ALA has 10 atoms, and a charge of 0.00000000 Residue 85 PDB Number 88_A MET has 17 atoms, and a charge of 0.00000000 Residue 86 PDB Number 89_A PRO has 14 atoms, and a charge of 0.00000000 Residue 87 PDB Number 90_A GLU has 15 atoms, and a charge of -1.00000000 Residue 88 PDB Number 91_A GLY has 7 atoms, and a charge of 0.00000000 Residue 89 PDB Number 92_A TYR has 21 atoms, and a charge of 0.00000000 Residue 90 PDB Number 93_A VAL has 16 atoms, and a charge of 0.00000000 Residue 91 PDB Number 94_A GLN has 17 atoms, and a charge of 0.00000000 Residue 92 PDB Number 95_A GLU has 15 atoms, and a charge of -1.00000000 Residue 93 PDB Number 96_A ARG has 24 atoms, and a charge of 1.00000000 Residue 94 PDB Number 97_A THR has 14 atoms, and a charge of 0.00000000 Residue 95 PDB Number 98_A ILE has 19 atoms, and a charge of 0.00000000 Residue 96 PDB Number 99_A PHE has 20 atoms, and a charge of 0.00000000 Residue 97 PDB Number 100_A PHE has 20 atoms, and a charge of 0.00000000 Residue 98 PDB Number 101_A LYS has 22 atoms, and a charge of 1.00000000 Residue 99 PDB Number 102_A ASP has 12 atoms, and a charge of -1.00000000 Residue 100 PDB Number 103_A ASP has 12 atoms, and a charge of -1.00000000 Residue 101 PDB Number 104_A GLY has 7 atoms, and a charge of 0.00000000 Residue 102 PDB Number 105_A ASN has 14 atoms, and a charge of 0.00000000 Residue 103 PDB Number 106_A TYR has 21 atoms, and a charge of 0.00000000 Residue 104 PDB Number 107_A LYS has 22 atoms, and a charge of 1.00000000 Residue 105 PDB Number 108_A THR has 14 atoms, and a charge of 0.00000000 Residue 106 PDB Number 109_A ARG has 24 atoms, and a charge of 1.00000000 Residue 107 PDB Number 110_A ALA has 10 atoms, and a charge of 0.00000000 Residue 108 PDB Number 111_A GLU has 15 atoms, and a charge of -1.00000000 Residue 109 PDB Number 112_A VAL has 16 atoms, and a charge of 0.00000000 Residue 110 PDB Number 113_A LYS has 22 atoms, and a charge of 1.00000000 Residue 111 PDB Number 114_A PHE has 20 atoms, and a charge of 0.00000000 Residue 112 PDB Number 115_A GLU has 15 atoms, and a charge of -1.00000000 Residue 113 PDB Number 116_A GLY has 7 atoms, and a charge of 0.00000000 Residue 114 PDB Number 117_A ASP has 12 atoms, and a charge of -1.00000000 Residue 115 PDB Number 118_A THR has 14 atoms, and a charge of 0.00000000 Residue 116 PDB Number 119_A LEU has 19 atoms, and a charge of 0.00000000 Residue 117 PDB Number 120_A VAL has 16 atoms, and a charge of 0.00000000 Residue 118 PDB Number 121_A ASN has 14 atoms, and a charge of 0.00000000 Residue 119 PDB Number 122_A ARG has 24 atoms, and a charge of 1.00000000 Residue 120 PDB Number 123_A ILE has 19 atoms, and a charge of 0.00000000 Residue 121 PDB Number 124_A GLU has 15 atoms, and a charge of -1.00000000 Residue 122 PDB Number 125_A LEU has 19 atoms, and a charge of 0.00000000 Residue 123 PDB Number 126_A LYS has 22 atoms, and a charge of 1.00000000 Residue 124 PDB Number 127_A GLY has 7 atoms, and a charge of 0.00000000 Residue 125 PDB Number 128_A ILE has 19 atoms, and a charge of 0.00000000 Residue 126 PDB Number 129_A ASP has 12 atoms, and a charge of -1.00000000 Residue 127 PDB Number 130_A PHE has 20 atoms, and a charge of 0.00000000 Residue 128 PDB Number 131_A LYS has 22 atoms, and a charge of 1.00000000 Residue 129 PDB Number 132_A GLU has 15 atoms, and a charge of -1.00000000 Residue 130 PDB Number 133_A ASP has 12 atoms, and a charge of -1.00000000 Residue 131 PDB Number 134_A GLY has 7 atoms, and a charge of 0.00000000 Residue 132 PDB Number 135_A ASN has 14 atoms, and a charge of 0.00000000 Residue 133 PDB Number 136_A ILE has 19 atoms, and a charge of 0.00000000 Residue 134 PDB Number 137_A LEU has 19 atoms, and a charge of 0.00000000 Residue 135 PDB Number 138_A GLY has 7 atoms, and a charge of 0.00000000 Residue 136 PDB Number 139_A HIS has 17 atoms, and a charge of 0.00000000 Residue 137 PDB Number 140_A LYS has 22 atoms, and a charge of 1.00000000 Residue 138 PDB Number 141_A LEU has 19 atoms, and a charge of 0.00000000 Residue 139 PDB Number 142_A GLU has 15 atoms, and a charge of -1.00000000 Residue 140 PDB Number 143_A TYR has 21 atoms, and a charge of 0.00000000 Residue 141 PDB Number 144_A ASN has 14 atoms, and a charge of 0.00000000 Residue 142 PDB Number 145_A TYR has 21 atoms, and a charge of 0.00000000 Residue 143 PDB Number 146_A ASN has 14 atoms, and a charge of 0.00000000 Residue 144 PDB Number 147_A SER has 11 atoms, and a charge of 0.00000000 Residue 145 PDB Number 148_A HIS has 17 atoms, and a charge of 0.00000000 Residue 146 PDB Number 149_A ASN has 14 atoms, and a charge of 0.00000000 Residue 147 PDB Number 150_A VAL has 16 atoms, and a charge of 0.00000000 Residue 148 PDB Number 151_A TYR has 21 atoms, and a charge of 0.00000000 Residue 149 PDB Number 152_A ILE has 19 atoms, and a charge of 0.00000000 Residue 150 PDB Number 153_A MET has 17 atoms, and a charge of 0.00000000 Residue 151 PDB Number 154_A ALA has 10 atoms, and a charge of 0.00000000 Residue 152 PDB Number 155_A ASP has 12 atoms, and a charge of -1.00000000 Residue 153 PDB Number 156_A LYS has 22 atoms, and a charge of 1.00000000 Residue 154 PDB Number 157_A GLN has 17 atoms, and a charge of 0.00000000 Residue 155 PDB Number 158_A LYS has 22 atoms, and a charge of 1.00000000 Residue 156 PDB Number 159_A ASN has 14 atoms, and a charge of 0.00000000 Residue 157 PDB Number 160_A GLY has 7 atoms, and a charge of 0.00000000 Residue 158 PDB Number 161_A ILE has 19 atoms, and a charge of 0.00000000 Residue 159 PDB Number 162_A LYS has 22 atoms, and a charge of 1.00000000 Residue 160 PDB Number 163_A VAL has 16 atoms, and a charge of 0.00000000 Residue 161 PDB Number 164_A ASN has 14 atoms, and a charge of 0.00000000 Residue 162 PDB Number 165_A PHE has 20 atoms, and a charge of 0.00000000 Residue 163 PDB Number 166_A LYS has 22 atoms, and a charge of 1.00000000 Residue 164 PDB Number 167_A ILE has 19 atoms, and a charge of 0.00000000 Residue 165 PDB Number 168_A ARG has 24 atoms, and a charge of 1.00000000 Residue 166 PDB Number 169_A HIS has 17 atoms, and a charge of 0.00000000 Residue 167 PDB Number 170_A ASN has 14 atoms, and a charge of 0.00000000 Residue 168 PDB Number 171_A ILE has 19 atoms, and a charge of 0.00000000 Residue 169 PDB Number 172_A GLU has 15 atoms, and a charge of -1.00000000 Residue 170 PDB Number 173_A ASP has 12 atoms, and a charge of -1.00000000 Residue 171 PDB Number 174_A GLY has 7 atoms, and a charge of 0.00000000 Residue 172 PDB Number 175_A SER has 11 atoms, and a charge of 0.00000000 Residue 173 PDB Number 176_A VAL has 16 atoms, and a charge of 0.00000000 Residue 174 PDB Number 177_A GLN has 17 atoms, and a charge of 0.00000000 Residue 175 PDB Number 178_A LEU has 19 atoms, and a charge of 0.00000000 Residue 176 PDB Number 179_A ALA has 10 atoms, and a charge of 0.00000000 Residue 177 PDB Number 180_A ASP has 12 atoms, and a charge of -1.00000000 Residue 178 PDB Number 181_A HIS has 17 atoms, and a charge of 0.00000000 Residue 179 PDB Number 182_A TYR has 21 atoms, and a charge of 0.00000000 Residue 180 PDB Number 183_A GLN has 17 atoms, and a charge of 0.00000000 Residue 181 PDB Number 184_A GLN has 17 atoms, and a charge of 0.00000000 Residue 182 PDB Number 185_A ASN has 14 atoms, and a charge of 0.00000000 Residue 183 PDB Number 186_A THR has 14 atoms, and a charge of 0.00000000 Residue 184 PDB Number 187_A PRO has 14 atoms, and a charge of 0.00000000 Residue 185 PDB Number 188_A ILE has 19 atoms, and a charge of 0.00000000 Residue 186 PDB Number 189_A GLY has 7 atoms, and a charge of 0.00000000 Residue 187 PDB Number 190_A ASP has 12 atoms, and a charge of -1.00000000 Residue 188 PDB Number 191_A GLY has 7 atoms, and a charge of 0.00000000 Residue 189 PDB Number 192_A PRO has 14 atoms, and a charge of 0.00000000 Residue 190 PDB Number 193_A VAL has 16 atoms, and a charge of 0.00000000 Residue 191 PDB Number 194_A LEU has 19 atoms, and a charge of 0.00000000 Residue 192 PDB Number 195_A LEU has 19 atoms, and a charge of 0.00000000 Residue 193 PDB Number 196_A PRO has 14 atoms, and a charge of 0.00000000 Residue 194 PDB Number 197_A ASP has 12 atoms, and a charge of -1.00000000 Residue 195 PDB Number 198_A ASN has 14 atoms, and a charge of 0.00000000 Residue 196 PDB Number 199_A HIS has 17 atoms, and a charge of 0.00000000 Residue 197 PDB Number 200_A TYR has 21 atoms, and a charge of 0.00000000 Residue 198 PDB Number 201_A LEU has 19 atoms, and a charge of 0.00000000 Residue 199 PDB Number 202_A SER has 11 atoms, and a charge of 0.00000000 Residue 200 PDB Number 203_A THR has 14 atoms, and a charge of 0.00000000 Residue 201 PDB Number 204_A GLN has 17 atoms, and a charge of 0.00000000 Residue 202 PDB Number 205_A SER has 11 atoms, and a charge of 0.00000000 Residue 203 PDB Number 206_A ALA has 10 atoms, and a charge of 0.00000000 Residue 204 PDB Number 207_A LEU has 19 atoms, and a charge of 0.00000000 Residue 205 PDB Number 208_A SER has 11 atoms, and a charge of 0.00000000 Residue 206 PDB Number 209_A LYS has 22 atoms, and a charge of 1.00000000 Residue 207 PDB Number 210_A ASP has 12 atoms, and a charge of -1.00000000 Residue 208 PDB Number 211_A PRO has 14 atoms, and a charge of 0.00000000 Residue 209 PDB Number 212_A ASN has 14 atoms, and a charge of 0.00000000 Residue 210 PDB Number 213_A GLU has 15 atoms, and a charge of -1.00000000 Residue 211 PDB Number 214_A LYS has 22 atoms, and a charge of 1.00000000 Residue 212 PDB Number 215_A ARG has 24 atoms, and a charge of 1.00000000 Residue 213 PDB Number 216_A ASP has 12 atoms, and a charge of -1.00000000 Residue 214 PDB Number 217_A HIS has 17 atoms, and a charge of 0.00000000 Residue 215 PDB Number 218_A MET has 17 atoms, and a charge of 0.00000000 Residue 216 PDB Number 219_A VAL has 16 atoms, and a charge of 0.00000000 Residue 217 PDB Number 220_A LEU has 19 atoms, and a charge of 0.00000000 Residue 218 PDB Number 221_A LEU has 19 atoms, and a charge of 0.00000000 Residue 219 PDB Number 222_A GLU has 15 atoms, and a charge of -1.00000000 Residue 220 PDB Number 223_A PHE has 20 atoms, and a charge of 0.00000000 Residue 221 PDB Number 224_A VAL has 16 atoms, and a charge of 0.00000000 Residue 222 PDB Number 225_A THR has 14 atoms, and a charge of 0.00000000 Residue 223 PDB Number 226_A ALA has 10 atoms, and a charge of 0.00000000 Residue 224 PDB Number 227_A ALA has 10 atoms, and a charge of 0.00000000 Residue 225 PDB Number 228_A GLY has 7 atoms, and a charge of 0.00000000 Residue 226 PDB Number 229_A ILE has 19 atoms, and a charge of 0.00000000 Residue 227 PDB Number 230_A THR has 14 atoms, and a charge of 0.00000000 Residue 228 PDB Number 231_A HIS has 18 atoms, and a charge of -1.00000000 WARNING -- The following centers have non-zero partial charges, but zero Vanderwaals parameters. These centers can collapse onto other centers with non-zero charge Center Charge 1833 0.423900 1890 0.410200 2029 0.427500 2043 0.427500 2080 0.410200 2089 0.399200 2123 0.410200 2179 0.410200 2186 0.410200 2260 0.410200 2287 0.410200 2294 0.410200 2347 0.427500 2369 0.399200 2469 0.427500 2508 0.399200 2551 0.410200 2619 0.399200 2639 0.410200 2714 0.410200 2924 0.399200 2939 0.399200 2950 0.427500 2981 0.399200 3180 0.427500 3233 0.399200 3262 0.410200 3361 0.399200 3377 0.427500 3384 0.410200 3397 0.427500 3418 0.427500 3562 0.410200 3593 0.410200 3608 0.410200 MMInit generated parameter data with length LenPar= 481152. Stoichiometry C1164H1777N311O350S6 Framework group C1[X(C1164H1777N311O350S6)] Deg. of freedom 10818 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 20001020 -21.985106 2.597945 -0.138671 2 6 20001001 -21.918373 2.862725 1.310099 3 6 20001002 -21.904862 4.359220 1.579498 4 8 20001024 -21.665185 5.173971 0.685999 5 6 20001001 -20.638799 2.230739 1.886543 6 8 20001022 -19.503786 3.004910 1.536260 7 7 20001014 -22.122984 4.709455 2.830729 8 6 20001001 -22.035644 6.095611 3.291880 9 6 20001002 -20.629506 6.693180 3.086129 10 8 20001024 -20.467666 7.834909 2.633787 11 6 20001001 -22.366738 6.131807 4.784711 12 6 20001001 -23.503296 7.014355 5.115204 13 6 20001001 -23.035341 8.402068 5.526996 14 6 20001001 -23.399820 8.675518 6.970992 15 7 20001020 -23.276414 7.421440 7.774700 16 7 20001014 -19.617638 5.916184 3.443651 17 6 20001001 -18.235716 6.357868 3.331337 18 6 20001002 -17.798974 6.602364 1.896790 19 8 20001024 -16.895390 7.396636 1.653098 20 7 20001014 -18.447408 5.927697 0.944324 21 6 20001001 -18.209857 6.099210 -0.495394 22 6 20001002 -18.309609 7.576921 -0.911462 23 8 20001024 -17.552371 8.067844 -1.759342 24 6 20001001 -19.233527 5.212903 -1.248419 25 6 20001001 -19.080646 5.060455 -2.748820 26 6 20001002 -20.334991 4.459043 -3.395940 27 8 20001025 -20.880275 5.095223 -4.336188 28 8 20001025 -20.776511 3.359937 -2.963184 29 7 20001014 -19.236526 8.298411 -0.294789 30 6 20001001 -19.490431 9.704081 -0.616405 31 6 20001002 -18.300995 10.606720 -0.329698 32 8 20001024 -18.132806 11.645772 -0.960495 33 6 20001001 -20.677463 10.219648 0.199076 34 6 20001001 -21.975203 9.542718 -0.147315 35 6 20001002 -23.133977 9.999243 0.719640 36 8 20001025 -23.130284 11.166715 1.184427 37 8 20001025 -24.050671 9.174750 0.938176 38 7 20001014 -17.470060 10.211006 0.631463 39 6 20001001 -16.256726 10.968714 0.958785 40 6 20001002 -15.206366 10.975154 -0.155949 41 8 20001024 -14.266901 11.774946 -0.107472 42 6 20001001 -15.642094 10.445000 2.261056 43 6 20001001 -16.572022 10.490599 3.482744 44 6 20001001 -15.971016 9.727578 4.656130 45 6 20001001 -16.846392 11.932604 3.885141 46 7 20001014 -15.363888 10.117320 -1.161723 47 6 20001001 -14.348307 9.945395 -2.212603 48 6 20001002 -14.795270 10.368720 -3.613743 49 8 20001024 -14.129242 10.034631 -4.587334 50 6 20001001 -13.885825 8.481835 -2.252842 51 6 20001003 -13.174323 8.060815 -1.013715 52 6 20001003 -11.786627 8.168903 -0.926514 53 6 20001003 -13.884858 7.606080 0.080911 54 6 20001003 -11.133571 7.786214 0.220658 55 6 20001003 -13.252353 7.231997 1.229964 56 6 20001003 -11.876276 7.338245 1.318791 57 7 20001014 -15.905259 11.096186 -3.734495 58 6 20001001 -16.372548 11.511188 -5.071952 59 6 20001002 -15.477285 12.554493 -5.770528 60 8 20001024 -15.577425 12.748233 -6.977331 61 6 20001001 -17.798932 12.067927 -4.984115 62 8 20001022 -17.843763 13.082744 -3.988856 63 6 20001001 -18.766530 11.031705 -4.477653 64 7 20001014 -14.638699 13.252509 -5.024670 65 6 20001001 -13.754122 14.250943 -5.609270 66 6 20001002 -12.322026 13.974587 -5.200622 67 8 20001024 -12.000237 12.862872 -4.793245 68 7 20001014 -11.476606 14.993888 -5.312542 69 6 20001001 -10.060665 14.902175 -4.946959 70 6 20001002 -9.917534 15.021447 -3.429978 71 8 20001024 -10.363079 15.975261 -2.844137 72 6 20001001 -9.230755 16.003503 -5.653237 73 6 20001001 -7.782815 15.976155 -5.199591 74 6 20001001 -9.294697 15.834966 -7.150314 75 7 20001014 -9.272343 14.046201 -2.800381 76 6 20001001 -9.078322 14.037427 -1.356799 77 6 20001002 -7.581237 14.165194 -1.071503 78 8 20001024 -6.815645 13.386999 -1.622086 79 6 20001001 -9.567158 12.698781 -0.793876 80 6 20001001 -9.321401 12.621922 0.698180 81 6 20001001 -11.049207 12.499852 -1.138979 82 7 20001014 -7.158705 15.096905 -0.209822 83 6 20001001 -5.731957 15.164157 0.195124 84 6 20001002 -5.326688 13.952181 1.032087 85 8 20001024 -6.146316 13.427111 1.787298 86 6 20001001 -5.620224 16.438133 1.064705 87 6 20001001 -7.020030 17.010568 1.205223 88 6 20001001 -7.997697 16.091975 0.492216 89 7 20001014 -4.072781 13.527883 0.880188 90 6 20001001 -3.521198 12.385115 1.558556 91 6 20001002 -2.257983 12.797517 2.309222 92 8 20001024 -1.461998 13.598687 1.802655 93 6 20001001 -3.139593 11.285210 0.538713 94 6 20001001 -4.373212 10.838747 -0.269659 95 6 20001001 -2.460135 10.090314 1.259972 96 6 20001001 -4.020606 10.003760 -1.481743 97 7 20001014 -2.086300 12.264766 3.509566 98 6 20001001 -0.783974 12.322904 4.205279 99 6 20001002 -0.417430 10.906545 4.593297 100 8 20001024 -1.305249 10.100425 4.878426 101 6 20001001 -0.885113 13.162831 5.460776 102 6 20001001 0.219796 14.194545 5.714541 103 6 20001001 1.622215 13.568721 5.769093 104 6 20001001 0.157258 15.291718 4.668184 105 7 20001014 0.881359 10.625041 4.560186 106 6 20001001 1.461540 9.335476 4.918210 107 6 20001002 2.622769 9.622589 5.858113 108 8 20001024 3.425381 10.534882 5.610760 109 6 20001001 1.983928 8.589024 3.667592 110 6 20001001 2.528797 7.207611 4.017494 111 6 20001001 0.876479 8.500802 2.622318 112 7 20001014 2.690343 8.879815 6.959509 113 6 20001001 3.833190 8.943929 7.872470 114 6 20001002 4.243329 7.512532 8.149658 115 8 20001024 3.395323 6.657657 8.423002 116 6 20001001 3.436034 9.631506 9.184966 117 6 20001001 2.933745 11.067342 9.018244 118 6 20001002 4.014600 12.071107 8.585648 119 8 20001025 5.229649 11.737733 8.609556 120 8 20001025 3.641654 13.221035 8.216385 121 7 20001014 5.541325 7.244326 8.038576 122 6 20001001 6.092259 5.946300 8.318888 123 6 20001002 7.229149 6.109427 9.308086 124 8 20001024 8.070384 7.003851 9.157201 125 6 20001001 6.635978 5.294236 7.051330 126 6 20001001 7.237545 3.882031 7.125087 127 6 20001001 8.708274 3.908617 7.482147 128 6 20001001 6.516675 2.978930 8.044471 129 7 20001014 7.224006 5.262594 10.320759 130 6 20001001 8.379860 5.110273 11.210323 131 6 20001002 8.831362 3.679901 11.022761 132 8 20001024 8.033415 2.753590 11.176873 133 6 20001001 7.958938 5.361631 12.628862 134 6 20001002 7.832767 6.876895 12.956532 135 8 20001025 8.725449 7.715429 12.600751 136 8 20001025 6.834332 7.293910 13.567051 137 7 20001014 10.103562 3.503382 10.696391 138 6 20001001 10.615439 2.222706 10.258373 139 6 20001002 11.891948 1.815518 10.961487 140 8 20001024 12.657106 2.654392 11.425053 141 7 20001014 12.111776 0.513196 11.033516 142 6 20001001 13.343945 -0.036308 11.605655 143 6 20001002 13.597692 -1.322789 10.884339 144 8 20001024 12.832813 -2.268116 11.046569 145 6 20001001 13.146227 -0.288347 13.096195 146 6 20001002 14.291588 -1.060606 13.731498 147 8 20001025 15.133322 -1.635398 13.007944 148 8 20001025 14.420189 -1.115925 14.971083 149 7 20001014 14.624443 -1.367840 10.050080 150 6 20001001 14.956852 -2.584493 9.338204 151 6 20001002 16.349678 -3.012026 9.782929 152 8 20001024 17.313316 -2.274300 9.579013 153 6 20001001 14.871652 -2.370313 7.815348 154 6 20001001 15.434359 -3.548868 7.043587 155 6 20001001 13.428031 -2.114795 7.413331 156 7 20001014 16.440630 -4.197861 10.384578 157 6 20001001 17.708510 -4.726004 10.917456 158 6 20001002 18.373148 -3.712223 11.844764 159 8 20001024 19.598462 -3.603047 11.857226 160 6 20001001 18.679333 -5.055699 9.777245 161 6 20001002 18.537575 -6.485238 9.261335 162 8 20001024 19.533837 -7.125014 8.894362 163 7 20001014 17.310344 -6.969027 9.182185 164 7 20001014 17.574450 -2.959310 12.591485 165 6 20001001 18.096321 -1.931761 13.494008 166 6 20001002 18.365396 -0.559948 12.900259 167 8 20001024 18.651455 0.371336 13.657193 168 7 20001014 18.321774 -0.444882 11.571603 169 6 20001001 18.396115 0.841362 10.868492 170 6 20001002 17.074210 1.600777 10.969656 171 8 20001024 16.074194 1.209941 10.364437 172 6 20001001 18.735814 0.644471 9.385106 173 6 20001005 20.042696 -0.036484 9.140508 174 7 20001016 20.185147 -1.409668 9.149606 175 6 20001007 21.265855 0.464759 8.842485 176 6 20001008 21.445419 -1.720455 8.900996 177 7 20001015 22.119118 -0.601902 8.703316 178 7 20001014 17.091717 2.683366 11.731120 179 6 20001001 15.917434 3.487665 12.004264 180 6 20001002 15.772883 4.567033 10.935417 181 8 20001024 16.758748 5.144162 10.470570 182 6 20001001 16.031270 4.123877 13.386942 183 6 20001001 16.122970 3.121234 14.535218 184 6 20001001 14.747290 2.760404 15.081334 185 6 20001001 14.834967 1.820853 16.299933 186 7 20001020 13.628789 0.902876 16.374453 187 7 20001014 14.536778 4.808973 10.517338 188 6 20001001 14.262835 5.805790 9.488403 189 6 20001002 12.803291 6.251768 9.551636 190 8 20001024 11.954481 5.548793 10.102447 191 6 20001001 14.633578 5.294660 8.085942 192 6 20001003 13.810294 4.109223 7.621244 193 6 20001003 14.172365 2.822484 7.974495 194 6 20001003 12.680792 4.291603 6.819300 195 6 20001003 13.426483 1.712239 7.553203 196 6 20001003 11.918207 3.181606 6.390871 197 6 20001003 12.295700 1.897694 6.752962 198 7 20001014 12.547365 7.452825 9.032022 199 6 20001001 11.207150 7.988618 8.919685 200 6 20001002 10.987100 8.511534 7.507118 201 8 20001024 11.898484 9.016125 6.856058 202 6 20001001 10.956103 9.099448 9.936996 203 8 20001022 11.144754 8.620612 11.259941 204 7 20001014 9.766385 8.338498 7.015471 205 6 20001001 9.369128 8.896041 5.724054 206 6 20001002 8.043683 9.643077 5.894168 207 8 20001024 7.145618 9.167277 6.581335 208 6 20001001 9.220275 7.789153 4.671255 209 6 20001001 8.712176 8.333101 3.335709 210 6 20001001 10.539966 7.058705 4.475107 211 7 20001014 7.943642 10.831999 5.302411 212 6 20001001 6.664079 11.552936 5.205601 213 6 20001002 6.234737 11.603254 3.752494 214 8 20001024 7.054231 11.795909 2.856987 215 6 20001001 6.804132 12.986152 5.754077 216 8 20001022 7.243256 12.974950 7.101150 217 7 20001014 4.934316 11.475854 3.522842 218 6 20001001 4.387238 11.581676 2.199687 219 6 20001002 3.183288 12.468943 2.154199 220 8 20001024 2.483350 12.642675 3.147498 221 7 20001014 2.930735 13.024689 0.978314 222 6 20001001 1.742127 13.840287 0.775600 223 6 20001002 1.337192 13.807993 -0.681456 224 8 20001024 2.152849 13.545449 -1.543731 225 6 20001001 1.973711 15.289659 1.254026 226 6 20001001 3.273083 15.921817 0.801784 227 6 20001002 3.354878 17.390821 1.189114 228 8 20001025 2.562640 17.817415 2.073458 229 8 20001025 4.178136 18.135175 0.597257 230 7 20001014 0.073354 14.084366 -0.941363 231 6 20001001 -0.457626 14.114691 -2.282264 232 6 20001002 -1.969851 14.084577 -2.229418 233 8 20001024 -2.583710 14.703244 -1.366782 234 7 20001014 -2.582138 13.380458 -3.167883 235 6 20001001 -4.031658 13.372318 -3.256557 236 6 20001002 -4.538780 12.175395 -4.046051 237 8 20001024 -3.801335 11.560555 -4.810372 238 6 20001001 -4.533440 14.665758 -3.899400 239 6 20001001 -3.888398 14.997010 -5.225327 240 6 20001002 -4.349958 16.319581 -5.828881 241 8 20001025 -4.478321 17.339565 -5.099924 242 8 20001025 -4.592425 16.311970 -7.052862 243 7 20001014 -5.800717 11.833656 -3.824354 244 6 20001001 -6.419331 10.719406 -4.522931 245 6 20001002 -7.736789 11.131674 -5.120492 246 8 20001024 -8.425230 11.963599 -4.538433 247 7 20001014 -8.084389 10.502650 -6.236582 248 6 20001001 -9.284447 10.760241 -7.042424 249 6 20001002 -9.838546 9.350563 -7.373156 250 8 20001024 -9.564802 8.793177 -8.445934 251 6 20001001 -8.868121 11.528068 -8.308703 252 6 20001002 -9.990395 12.364461 -8.954337 253 8 20001025 -11.190716 12.252941 -8.608783 254 8 20001025 -9.730142 13.191642 -9.882952 255 7 20001014 -10.570505 8.774587 -6.415044 256 6 20001001 -11.067990 7.390866 -6.501287 257 6 20001002 -12.027805 7.191044 -7.668429 258 8 20001024 -12.192994 6.075801 -8.150521 259 6 20001001 -11.734774 6.952463 -5.171493 260 7 20001014 -12.614899 8.272664 -8.161690 261 6 20001001 -13.443825 8.201779 -9.361529 262 6 20001002 -12.676619 7.603512 -10.520588 263 8 20001024 -13.259785 6.887379 -11.331595 264 6 20001001 -13.984970 9.572889 -9.735221 265 8 20001022 -14.840051 10.055445 -8.691048 266 6 20001001 -14.871939 9.485070 -10.996251 267 7 20001014 -11.369938 7.866387 -10.576367 268 6 20001001 -10.487689 7.341283 -11.604333 269 6 20001002 -9.505871 6.310126 -11.073770 270 8 20001024 -8.662804 5.823614 -11.817693 271 6 20001001 -9.757697 8.506366 -12.317087 272 6 20001003 -10.750894 9.552630 -12.728569 273 6 20001003 -11.044599 10.630850 -11.912135 274 6 20001003 -11.472333 9.414428 -13.918616 275 6 20001003 -12.025783 11.555442 -12.275810 276 6 20001003 -12.423657 10.327412 -14.289949 277 6 20001002 -12.705793 11.383281 -13.470263 278 8 20001022 -13.671960 12.266349 -13.861564 279 7 20001014 -9.620269 5.950210 -9.800639 280 6 20001001 -8.720366 4.964202 -9.221245 281 6 20001002 -7.297757 5.486018 -9.160044 282 8 20001024 -6.332538 4.735694 -9.233017 283 7 20001014 -7.149841 6.788629 -9.011316 284 6 20001001 -5.848201 7.380466 -9.251249 285 6 20001002 -5.292474 8.136625 -8.047291 286 8 20001024 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20001035 -18.190155 7.308715 3.818815 1853 1 20001029 -19.750475 5.779809 4.425242 1854 1 20001034 -19.086085 4.228434 -0.856067 1855 1 20001034 -20.173295 5.706686 -1.116559 1856 1 20001034 -18.296222 4.348554 -2.898519 1857 1 20001034 -18.986596 6.051619 -3.142451 1858 1 20001035 -17.215074 5.794407 -0.746089 1859 1 20001029 -18.187302 4.977022 1.112823 1860 1 20001034 -20.471391 9.958144 1.215833 1861 1 20001034 -20.799443 11.246549 -0.075258 1862 1 20001034 -21.833781 8.504711 0.071318 1863 1 20001034 -22.212631 9.852138 -1.143244 1864 1 20001035 -19.690956 9.736312 -1.666586 1865 1 20001029 -18.927838 8.321689 0.656192 1866 1 20001034 -14.837419 11.112770 2.488016 1867 1 20001034 -15.444660 9.407159 2.088516 1868 1 20001034 -17.495484 10.020861 3.213507 1869 1 20001034 -16.638071 9.775256 5.491432 1870 1 20001034 -15.032141 10.165742 4.923506 1871 1 20001034 -15.821330 8.705591 4.377446 1872 1 20001034 -17.494239 11.948177 4.735882 1873 1 20001034 -15.924036 12.416238 4.130826 1874 1 20001034 -17.313156 12.447584 3.071760 1875 1 20001035 -16.567003 11.985695 1.079437 1876 1 20001029 -18.019963 10.259940 1.465145 1877 1 20001034 -14.777172 7.891272 -2.295831 1878 1 20001034 -13.164935 8.421719 -3.041667 1879 1 20001033 -11.228267 8.551009 -1.755759 1880 1 20001033 -14.951497 7.545778 0.026227 1881 1 20001033 -10.065408 7.830718 0.273889 1882 1 20001033 -13.818143 6.858214 2.057973 1883 1 20001033 -11.378767 7.077128 2.229480 1884 1 20001035 -13.548030 10.603041 -1.944873 1885 1 20001029 -15.401647 9.223801 -0.713589 1886 1 20001035 -18.055687 12.407196 -5.966278 1887 1 20001034 -18.243577 10.118321 -4.286207 1888 1 20001034 -19.220424 11.379780 -3.573413 1889 1 20001034 -19.523572 10.861008 -5.214019 1890 1 20001031 -16.954293 13.262688 -3.675352 1891 1 20001035 -16.334301 10.623901 -5.669168 1892 1 20001029 -16.631797 10.502540 -3.388726 1893 1 20001035 -14.022219 15.191252 -5.173696 1894 1 20001035 -13.802021 14.119404 -6.669966 1895 1 20001029 -14.017046 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15.777269 4.717283 1940 1 20001034 0.290870 14.865697 3.696059 1941 1 20001035 -0.047978 12.761390 3.563918 1942 1 20001029 -2.700717 12.788657 4.099207 1943 1 20001034 2.801761 9.145683 3.259450 1944 1 20001034 2.434187 7.043201 5.070763 1945 1 20001034 3.560227 7.150316 3.739790 1946 1 20001034 1.974982 6.460834 3.488580 1947 1 20001034 -0.006535 8.975710 2.996919 1948 1 20001034 0.666138 7.473539 2.411656 1949 1 20001034 1.192244 8.991549 1.725692 1950 1 20001035 0.720845 8.713843 5.376574 1951 1 20001029 1.271488 11.250411 5.236098 1952 1 20001034 4.336559 9.703858 9.758353 1953 1 20001034 2.603556 9.075397 9.563507 1954 1 20001034 2.621075 11.380356 9.992735 1955 1 20001034 2.228256 11.036119 8.214541 1956 1 20001035 4.633813 9.506855 7.440088 1957 1 20001029 1.920221 9.197016 7.513359 1958 1 20001034 7.452112 5.920035 6.754802 1959 1 20001034 5.782744 5.190388 6.413658 1960 1 20001034 7.125667 3.485458 6.137669 1961 1 20001034 9.084307 2.907851 7.521892 1962 1 20001034 8.835247 4.375314 8.435969 1963 1 20001034 9.245418 4.461337 6.739876 1964 1 20001034 5.696144 3.502613 8.488353 1965 1 20001034 7.183758 2.644647 8.812139 1966 1 20001034 6.148680 2.135398 7.499460 1967 1 20001035 5.319656 5.323349 8.717510 1968 1 20001029 5.967915 7.838903 8.719997 1969 1 20001034 8.751789 4.989705 13.243917 1970 1 20001034 6.973798 4.954964 12.722817 1971 1 20001035 9.166925 5.800465 10.990519 1972 1 20001029 6.500697 5.604932 10.920190 1973 1 20001035 9.879362 1.498917 10.542493 1974 1 20001035 10.874443 2.346825 9.227109 1975 1 20001029 10.598523 3.684066 11.546285 1976 1 20001034 13.148482 0.675608 13.560917 1977 1 20001034 12.285770 -0.918797 13.176534 1978 1 20001035 14.170061 0.634670 11.497386 1979 1 20001029 11.392400 0.179062 11.641703 1980 1 20001034 15.468224 -1.517099 7.568970 1981 1 20001034 15.777898 -4.293867 7.731028 1982 1 20001034 14.670209 -3.963634 6.420047 1983 1 20001034 16.251104 -3.219933 6.436420 1984 1 20001034 12.805175 -2.142933 8.283091 1985 1 20001034 13.111035 -2.868736 6.723341 1986 1 20001034 13.351262 -1.152301 6.950642 1987 1 20001035 14.256541 -3.361048 9.566623 1988 1 20001029 15.421158 -1.197109 10.630812 1989 1 20001034 19.661136 -4.990486 10.197558 1990 1 20001034 18.403608 -4.420161 8.962163 1991 1 20001029 16.655628 -6.263094 9.453642 1992 1 20001029 17.222863 -7.757276 9.790856 1993 1 20001035 17.479456 -5.615766 11.465536 1994 1 20001029 15.862515 -4.100188 11.194206 1995 1 20001035 17.322784 -1.776336 14.216836 1996 1 20001035 19.054163 -2.293823 13.805197 1997 1 20001029 17.126326 -3.612918 13.201897 1998 1 20001034 17.987669 -0.016371 9.000989 1999 1 20001034 18.840014 1.628955 8.977714 2000 1 20001039 21.519790 1.498822 8.735131 2001 1 20001029 23.093621 -0.541870 8.487408 2002 1 20001040 21.851014 -2.710361 8.865341 2003 1 20001035 19.171537 1.408237 11.339357 2004 1 20001029 17.414732 -0.792967 11.333462 2005 1 20001034 15.115179 4.655046 13.538389 2006 1 20001034 16.961899 4.651626 13.387371 2007 1 20001034 16.639310 3.620472 15.328770 2008 1 20001034 16.525298 2.222263 14.117177 2009 1 20001034 14.318581 3.673929 15.438039 2010 1 20001034 14.256179 2.204081 14.309982 2011 1 20001038 14.793211 2.446256 17.166843 2012 1 20001038 15.684135 1.190537 16.135632 2013 1 20001029 13.712455 0.306728 17.172417 2014 1 20001029 12.796210 1.451428 16.454064 2015 1 20001029 13.581945 0.345615 15.545076 2016 1 20001035 15.049183 2.862176 11.985312 2017 1 20001029 17.354911 2.335744 12.630520 2018 1 20001034 15.639681 4.937604 8.162715 2019 1 20001034 14.399295 6.093679 7.413693 2020 1 20001033 15.039870 2.671120 8.582221 2021 1 20001033 12.391299 5.279825 6.526955 2022 1 20001033 13.722497 0.725996 7.843946 2023 1 20001033 11.048525 3.331805 5.785956 2024 1 20001033 11.725890 1.055024 6.421962 2025 1 20001035 14.882246 6.656825 9.682018 2026 1 20001029 14.068786 5.160117 11.328005 2027 1 20001035 9.922040 9.360791 9.852277 2028 1 20001035 11.710857 9.839847 9.771305 2029 1 20001031 11.056551 9.348694 11.879148 2030 1 20001035 10.513484 7.200456 9.127101 2031 1 20001029 13.007499 8.086253 9.654498 2032 1 20001034 8.489418 7.098449 5.037492 2033 1 20001034 11.281510 7.482641 5.119089 2034 1 20001034 10.412950 6.023007 4.711322 2035 1 20001034 10.854228 7.156540 3.456522 2036 1 20001034 8.563660 9.389819 3.414165 2037 1 20001034 7.785012 7.860640 3.087374 2038 1 20001034 9.432030 8.130308 2.570555 2039 1 20001035 10.127547 9.571069 5.385105 2040 1 20001029 9.171209 8.800679 7.673396 2041 1 20001035 5.820145 13.405862 5.759854 2042 1 20001035 7.581870 13.453286 5.185702 2043 1 20001031 7.402913 12.070013 7.377996 2044 1 20001035 5.928882 11.039029 5.788242 2045 1 20001029 8.516879 11.429569 5.862792 2046 1 20001035 4.045517 10.601615 1.938890 2047 1 20001035 5.135241 12.063755 1.604883 2048 1 20001029 4.730053 10.536102 3.796624 2049 1 20001034 2.040004 15.231622 2.320847 2050 1 20001034 1.199056 15.869247 0.796694 2051 1 20001034 4.051985 15.425773 1.342180 2052 1 20001034 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-2.178483 6.309375 3301 1 20001034 -16.346332 -3.761699 8.049712 3302 1 20001034 -17.992886 -3.796137 8.633037 3303 1 20001034 -17.619005 -4.402970 7.038300 3304 1 20001034 -16.151302 -1.330874 8.448695 3305 1 20001034 -17.785412 -1.237680 9.059315 3306 1 20001034 -17.292646 -0.223581 7.724831 3307 1 20001035 -19.186287 -1.135680 6.326840 3308 1 20001029 -19.432483 -2.388813 8.690285 3309 1 20001034 -18.336762 -2.865692 2.051958 3310 1 20001034 -19.589683 -4.079917 1.427707 3311 1 20001034 -20.179463 -1.481036 2.745896 3312 1 20001034 -20.808299 -0.684680 0.566840 3313 1 20001034 -19.102571 -1.057046 0.650331 3314 1 20001034 -20.199019 -2.157420 -0.150258 3315 1 20001034 -21.665769 -3.820625 2.206731 3316 1 20001034 -22.236487 -2.304500 2.862822 3317 1 20001034 -22.238921 -2.565553 1.135328 3318 1 20001035 -20.284165 -4.448330 3.664123 3319 1 20001029 -18.055164 -3.046533 4.618020 3320 1 20001034 -19.002598 -8.716695 4.500454 3321 1 20001034 -17.253694 -9.296514 4.294214 3322 1 20001034 -18.404762 -7.373019 6.232181 3323 1 20001034 -17.391136 -8.927094 7.867781 3324 1 20001034 -18.574474 -9.724144 6.857787 3325 1 20001034 -16.869006 -9.943524 6.546025 3326 1 20001034 -16.153358 -6.972315 7.084970 3327 1 20001034 -15.492692 -7.868477 5.737823 3328 1 20001034 -16.362365 -6.380410 5.454178 3329 1 20001035 -16.707636 -7.131632 3.593986 3330 1 20001029 -19.018809 -6.433819 4.525267 3331 1 20001034 -15.926536 -6.596734 -0.846556 3332 1 20001034 -15.529847 -8.215641 -1.655748 3333 1 20001034 -14.441901 -8.959575 0.228232 3334 1 20001034 -13.963474 -7.169544 0.203793 3335 1 20001035 -15.150423 -8.467385 2.285707 3336 1 20001035 -15.367983 -6.675848 1.863286 3337 1 20001035 -17.968804 -7.889257 -0.544779 3338 1 20001034 -17.954608 -12.568950 -3.881049 3339 1 20001034 -18.349590 -10.763535 -4.027134 3340 1 20001035 -17.321416 -12.136422 -1.613842 3341 1 20001029 -18.579137 -10.153895 -1.475922 3342 1 20001034 -14.396926 -14.368818 -4.568590 3343 1 20001034 -12.597687 -13.924851 -4.526220 3344 1 20001029 -12.925352 -16.557244 -2.173748 3345 1 20001029 -13.805710 -16.526705 -3.548850 3346 1 20001035 -13.270047 -12.100499 -3.007054 3347 1 20001029 -15.248254 -12.910590 -2.361599 3348 1 20001034 -14.312767 -9.293652 -6.354056 3349 1 20001034 -13.023780 -8.426809 -7.364747 3350 1 20001039 -12.129679 -6.181632 -6.224504 3351 1 20001029 -12.453361 -5.233652 -3.833970 3352 1 20001040 -13.577765 -6.921042 -2.325926 3353 1 20001035 -12.562836 -10.728703 -7.205763 3354 1 20001029 -12.840718 -10.218145 -4.431779 3355 1 20001034 -8.261907 -10.256471 -7.642516 3356 1 20001034 -7.215572 -8.761667 -7.964214 3357 1 20001033 -7.178856 -7.768956 -10.059953 3358 1 20001033 -9.906437 -10.920174 -9.239129 3359 1 20001033 -7.733405 -7.915439 -12.449023 3360 1 20001033 -10.474940 -11.060963 -11.624906 3361 1 20001031 -10.215089 -10.218409 -13.587723 3362 1 20001035 -8.803023 -8.447978 -6.157427 3363 1 20001029 -11.069809 -8.127683 -7.164805 3364 1 20001034 -6.326590 -4.410532 -6.217655 3365 1 20001034 -7.378272 -3.045062 -6.897466 3366 1 20001034 -8.165388 -5.068911 -4.855173 3367 1 20001034 -8.164215 -3.168723 -3.357252 3368 1 20001034 -6.566951 -3.455064 -4.005630 3369 1 20001034 -7.546365 -2.152828 -4.637913 3370 1 20001034 -10.182206 -3.673255 -4.736720 3371 1 20001034 -9.975985 -4.324826 -6.345690 3372 1 20001034 -9.560903 -2.660135 -6.017993 3373 1 20001035 -8.550266 -4.522889 -8.171087 3374 1 20001029 -8.019130 -6.204030 -6.272358 3375 1 20001035 -6.602593 -5.388364 -12.364494 3376 1 20001035 -6.778837 -3.544213 -12.324505 3377 1 20001031 -4.338310 -4.060871 -12.840556 3378 1 20001035 -4.929937 -5.234572 -10.753910 3379 1 20001029 -6.828630 -3.482646 -9.629312 3380 1 20001035 -1.671825 -3.160691 -8.367239 3381 1 20001034 -1.349705 -1.281362 -6.754714 3382 1 20001034 -2.347753 -0.264737 -7.765842 3383 1 20001034 -0.802211 -0.832361 -8.351700 3384 1 20001031 -3.199209 -2.485251 -6.568243 3385 1 20001035 -3.417115 -1.204360 -9.811116 3386 1 20001029 -3.528098 -3.855093 -9.512047 3387 1 20001034 -1.635157 0.801266 -13.195956 3388 1 20001034 0.118109 0.700104 -13.787705 3389 1 20001034 -2.037910 -1.293863 -13.779906 3390 1 20001034 -0.232108 -1.647979 -14.002601 3391 1 20001029 0.435381 -1.704750 -15.762808 3392 1 20001029 -0.644182 -1.936803 -16.965931 3393 1 20001035 0.428751 -0.925356 -11.996752 3394 1 20001029 -1.267150 -0.043574 -10.224937 3395 1 20001035 3.164034 2.159470 -8.362267 3396 1 20001035 3.793032 0.723471 -9.350824 3397 1 20001031 2.348831 0.252120 -7.567374 3398 1 20001035 1.793367 2.807442 -10.069176 3399 1 20001029 1.920925 0.167603 -10.700519 3400 1 20001034 3.146022 5.577687 -12.781049 3401 1 20001034 4.570736 6.567231 -12.571053 3402 1 20001034 4.526691 5.353854 -13.827609 3403 1 20001035 5.352391 3.880173 -12.440737 3404 1 20001029 3.849333 4.150462 -10.215312 3405 1 20001034 9.240998 5.029863 -8.522030 3406 1 20001034 9.370190 4.194220 -10.171919 3407 1 20001034 7.951300 2.596679 -9.547755 3408 1 20001034 8.870492 1.684300 -7.446295 3409 1 20001034 9.560209 3.247694 -7.080277 3410 1 20001034 10.130024 2.342746 -8.462267 3411 1 20001034 6.602913 2.590888 -7.576947 3412 1 20001034 7.171858 4.196088 -7.186448 3413 1 20001034 6.228168 3.931622 -8.633197 3414 1 20001035 7.337993 6.118773 -9.191535 3415 1 20001029 6.891551 4.013614 -10.526524 3416 1 20001035 8.316881 8.965652 -12.222860 3417 1 20001035 9.495361 10.386105 -12.055900 3418 1 20001031 8.139116 10.285448 -9.914597 3419 1 20001035 10.510522 8.361940 -11.395196 3420 1 20001029 9.648065 7.407061 -9.345386 3421 1 20001034 13.852783 12.049530 -8.627001 3422 1 20001034 13.639943 11.594007 -10.411206 3423 1 20001034 15.051726 10.083589 -9.335948 3424 1 20001034 13.377243 9.332736 -9.599857 3425 1 20001034 14.473954 10.445257 -7.089076 3426 1 20001034 12.897666 9.517756 -7.389984 3427 1 20001038 15.683286 8.517335 -7.483314 3428 1 20001038 14.107221 7.590570 -7.783035 3429 1 20001029 15.037698 7.158635 -5.613940 3430 1 20001029 14.992843 8.750818 -5.254769 3431 1 20001029 13.603200 7.934184 -5.518562 3432 1 20001035 11.649926 11.310075 -8.223267 3433 1 20001029 11.967299 10.160102 -10.615583 3434 1 20001034 11.355870 15.397549 -6.448601 3435 1 20001034 9.640585 15.252712 -7.136412 3436 1 20001035 10.483072 15.494481 -9.290100 3437 1 20001029 10.803229 13.459681 -7.890028 3438 1 20001034 14.153134 18.676705 -11.894334 3439 1 20001034 13.871829 16.941309 -12.480297 3440 1 20001034 12.048230 18.879166 -11.278521 3441 1 20001034 11.901752 17.866333 -12.823631 3442 1 20001035 10.753233 17.198942 -10.531182 3443 1 20001035 11.589674 15.973410 -11.640785 3444 1 20001035 14.740193 16.498888 -10.316681 3445 1 20001034 13.004837 21.793821 -7.000843 3446 1 20001034 11.793264 20.497720 -7.536671 3447 1 20001029 14.317075 22.353602 -8.740269 3448 1 20001029 13.311856 23.410967 -9.472982 3449 1 20001035 14.755241 20.420160 -8.063256 3450 1 20001029 13.071134 18.242206 -8.179647 3451 1 20001034 12.253362 17.049037 -4.654376 3452 1 20001034 13.401144 15.716103 -5.235304 3453 1 20001034 14.162405 15.498208 -3.037397 3454 1 20001034 12.321494 15.300898 -3.110138 3455 1 20001035 14.189364 18.373922 -4.099972 3456 1 20001029 13.248550 17.842918 -6.460087 3457 1 20001034 18.174612 18.541702 -2.018300 3458 1 20001034 19.639641 17.691711 -2.771357 3459 1 20001034 17.952208 19.891942 -3.765695 3460 1 20001034 19.061061 18.838607 -4.812180 3461 1 20001034 19.931433 20.341029 -2.422130 3462 1 20001034 20.897811 19.654065 -3.846435 3463 1 20001038 20.545025 22.177299 -3.493215 3464 1 20001038 18.980472 21.716265 -4.373869 3465 1 20001029 21.114777 20.652334 -5.655957 3466 1 20001029 21.479674 22.224867 -5.409194 3467 1 20001029 20.101736 21.818737 -6.185247 3468 1 20001035 18.128060 16.555497 -4.268750 3469 1 20001029 15.925246 17.456174 -2.841654 3470 1 20001034 15.881625 14.256073 1.350908 3471 1 20001034 14.664954 14.887774 0.103569 3472 1 20001034 15.728973 16.152599 2.251682 3473 1 20001034 16.499820 16.819026 0.703199 3474 1 20001035 14.774528 18.098370 0.621077 3475 1 20001035 13.835268 16.541016 0.264273 3476 1 20001029 14.104815 16.953081 2.955657 3477 1 20001029 11.000921 18.825657 1.255882 3478 1 20001029 12.310714 18.345032 0.229108 3479 1 20001029 12.475577 17.543926 4.164208 3480 1 20001029 11.100904 18.364861 3.504580 3481 1 20001035 17.610815 14.626591 -0.118570 3482 1 20001029 16.698468 16.603422 -0.958648 3483 1 20001034 16.051919 9.770448 0.832688 3484 1 20001034 17.744333 10.217167 0.223056 3485 1 20001035 16.504935 10.762866 -1.881258 3486 1 20001029 15.925046 12.427788 0.357577 3487 1 20001034 12.803529 12.645699 -1.855634 3488 1 20001034 11.153799 12.073789 -2.478280 3489 1 20001039 10.797739 12.446913 -5.098080 3490 1 20001029 12.434331 13.181548 -6.964251 3491 1 20001040 14.812544 13.268280 -6.109226 3492 1 20001035 12.141636 10.269608 -1.279214 3493 1 20001029 14.243300 9.525858 -2.066282 3494 1 20001034 9.158913 7.447835 -3.059067 3495 1 20001034 10.670579 6.849720 -3.949800 3496 1 20001035 7.885853 7.049697 -4.843169 3497 1 20001035 9.376835 6.659702 -5.873173 3498 1 20001035 7.563339 3.934389 -2.758596 3499 1 20001035 8.286552 5.477423 -2.369394 3500 1 20001035 6.822744 5.413472 -3.322676 3501 1 20001035 10.690685 8.782272 -5.244074 3502 1 20001029 10.551074 8.974297 -2.506750 3503 1 20001034 7.932184 10.765805 -8.461389 3504 1 20001034 5.261375 11.207027 -7.627417 3505 1 20001034 5.960805 12.765352 -7.991808 3506 1 20001034 5.959627 11.504201 -9.201543 3507 1 20001034 8.521335 12.224216 -6.082483 3508 1 20001034 7.672083 13.305790 -7.159937 3509 1 20001034 9.138096 12.517520 -7.690349 3510 1 20001035 6.701231 10.652683 -5.771620 3511 1 20001029 8.630820 8.786350 -6.427839 3512 1 20001034 3.713209 7.539235 -5.186535 3513 1 20001034 5.069611 6.357922 -5.634216 3514 1 20001034 2.228622 6.096344 -6.467149 3515 1 20001034 2.968895 3.849681 -7.003347 3516 1 20001034 4.584530 4.252637 -6.473524 3517 1 20001034 3.899514 5.046178 -7.870716 3518 1 20001034 3.286322 5.718734 -3.891492 3519 1 20001034 2.990651 4.144966 -4.589130 3520 1 20001034 1.694408 5.312541 -4.488581 3521 1 20001035 4.988215 7.072306 -7.823581 3522 1 20001029 5.310745 8.752767 -5.727645 3523 1 20001034 2.791398 8.344788 -10.921302 3524 1 20001034 1.173471 7.642037 -11.489955 3525 1 20001034 1.860051 10.028905 -12.093658 3526 1 20001034 -0.533687 8.578891 -11.691025 3527 1 20001034 -0.803139 10.222442 -11.165056 3528 1 20001034 -0.236995 9.907577 -12.786987 3529 1 20001034 1.944284 10.165384 -9.328418 3530 1 20001034 0.577976 11.101745 -9.882543 3531 1 20001034 2.173605 11.428039 -10.514908 3532 1 20001035 0.834873 8.377240 -8.911038 3533 1 20001029 2.761157 6.560068 -8.568939 3534 1 20001034 -0.077847 4.605531 -7.316945 3535 1 20001034 -1.899032 4.309058 -7.498716 3536 1 20001034 -1.631728 2.214215 -7.783676 3537 1 20001034 0.086278 2.428857 -8.444742 3538 1 20001035 -0.241974 4.138904 -9.888160 3539 1 20001029 -0.254122 6.303368 -8.212831 3540 1 20001034 -5.073140 2.844602 -12.581283 3541 1 20001034 -3.224573 2.757437 -12.688388 3542 1 20001033 -2.108899 4.329172 -13.884073 3543 1 20001033 -6.096490 5.094640 -12.674639 3544 1 20001033 -2.112147 6.423096 -15.198927 3545 1 20001033 -6.075932 7.211839 -13.944354 3546 1 20001033 -4.075209 7.848573 -15.210024 3547 1 20001035 -4.650765 4.253692 -10.580225 3548 1 20001029 -2.411333 2.959083 -9.893425 3549 1 20001034 -6.659985 1.794354 -7.122162 3550 1 20001034 -4.497330 1.536287 -5.967959 3551 1 20001034 -3.851227 0.720302 -7.372118 3552 1 20001034 -4.317085 2.401428 -7.475179 3553 1 20001034 -6.283503 -0.152702 -5.727143 3554 1 20001034 -5.711375 -1.035237 -7.122597 3555 1 20001034 -7.374484 -0.502337 -7.046494 3556 1 20001035 -5.516687 0.065769 -9.295523 3557 1 20001029 -5.472107 2.744006 -8.867475 3558 1 20001035 -8.750827 -1.545610 -12.223880 3559 1 20001034 -11.388127 -0.670042 -11.540399 3560 1 20001034 -10.902389 -1.508920 -12.993885 3561 1 20001034 -10.881534 0.237543 -12.944579 3562 1 20001031 -8.500770 1.100372 -11.597863 3563 1 20001035 -9.886150 0.005473 -9.912668 3564 1 20001029 -7.732943 -1.090921 -9.147195 3565 1 20001034 -12.970440 -4.142726 -7.547508 3566 1 20001034 -12.092620 -2.747871 -6.966648 3567 1 20001034 -13.293661 -2.562615 -8.221809 3568 1 20001035 -10.692807 -4.063617 -8.482720 3569 1 20001029 -10.704109 -1.711605 -8.400573 3570 1 20001034 -10.458986 -5.955931 -11.882759 3571 1 20001034 -11.058230 -7.550127 -12.271881 3572 1 20001034 -11.660915 -6.155685 -13.135212 3573 1 20001035 -13.299136 -5.902581 -11.588780 3574 1 20001029 -12.552815 -5.737009 -9.289467 3575 1 20001035 -13.073654 -10.104444 -10.390791 3576 1 20001035 -13.543724 -10.302617 -12.172543 3577 1 20001029 -14.509642 -8.087396 -11.256422 3578 1 20001034 -17.425529 -8.094349 -8.812603 3579 1 20001034 -19.469338 -8.750558 -7.584085 3580 1 20001034 -19.579616 -10.197490 -8.556550 3581 1 20001034 -19.770043 -8.627783 -9.300592 3582 1 20001034 -17.487791 -10.815745 -7.603180 3583 1 20001034 -15.965553 -9.810470 -7.931422 3584 1 20001034 -16.583002 -9.828989 -5.615267 3585 1 20001034 -18.155202 -9.197783 -6.044759 3586 1 20001034 -16.720008 -8.250857 -6.354300 3587 1 20001035 -17.476366 -10.795005 -10.093747 3588 1 20001029 -15.681384 -8.867099 -9.815515 3589 1 20001035 -20.972182 -9.982807 -14.587861 3590 1 20001034 -18.300451 -9.259635 -13.918074 3591 1 20001034 -18.221805 -10.745263 -14.835372 3592 1 20001034 -19.003563 -9.337881 -15.515786 3593 1 20001031 -20.039189 -12.039050 -13.038118 3594 1 20001035 -20.352531 -8.693036 -12.622230 3595 1 20001029 -19.672564 -10.516539 -10.911598 3596 1 20001034 -23.809353 -12.746801 -9.105783 3597 1 20001034 -22.402809 -13.141775 -10.246598 3598 1 20001039 -23.034918 -11.919558 -6.593121 3599 1 20001029 -20.703535 -12.101120 -5.464757 3600 1 20001040 -18.933949 -12.780961 -7.135359 3601 1 20001035 -23.763352 -11.250590 -11.027372 3602 1 20001029 -21.477016 -9.967187 -10.249204 3603 8 20001025 -24.922216 -10.298122 -8.702465 3604 1 20001035 -0.745214 3.508214 -0.700415 3605 1 20001029 1.200312 1.928315 0.341680 3606 1 20001035 1.027016 4.387198 -2.063226 3607 1 20001035 1.122597 2.682718 -2.784229 3608 1 20001031 -1.407054 3.589585 -2.374326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0001451 0.0000911 0.0000840 Standard basis: Dummy (5D, 7F) There are 3608 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 3608 basis functions, 3608 primitive gaussians, 3608 cartesian basis functions 2564 alpha electrons 2564 beta electrons nuclear repulsion energy 396162.2799103458 Hartrees. NAtoms= 3608 NActive= 3608 NUniq= 3608 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T AMBER calculation of energy. Energy= 0.260391165 NIter= 0. 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0.745263,-14.835372\H,0,-19.003563,-9.337881,-15.515786\H,0,-20.039189 ,-12.03905,-13.038118\H,0,-20.352531,-8.693036,-12.62223\H,0,-19.67256 4,-10.516539,-10.911598\H,0,-23.809353,-12.746801,-9.105783\H,0,-22.40 2809,-13.141775,-10.246598\H,0,-23.034918,-11.919558,-6.593121\H,0,-20 .703535,-12.10112,-5.464757\H,0,-18.933949,-12.780961,-7.135359\H,0,-2 3.763352,-11.25059,-11.027372\H,0,-21.477016,-9.967187,-10.249204\O,0, -24.922216,-10.298122,-8.702465\H,0,-0.745214,3.508214,-0.700415\H,0,1 .200312,1.928315,0.34168\H,0,1.027016,4.387198,-2.063226\H,0,1.122597, 2.682718,-2.784229\H,0,-1.407054,3.589585,-2.374326\\Version=IA32M-G09 RevA.02\HF=0.2603912\RMSD=0.000e+00\Dipole=-25.2384296,-128.1067897,38 .0987535\PG=C01 [X(C1164H1777N311O350S6)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 10:55:11 2009.