Gaussian 16 23-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 120 120 216 216 981 (6D, 7F) 6-31G(d) RCAM-B3LYP TD-FC 6-31G(d) SP # CAM-B3LYP/6-31g* TD(NStates=32) SCRF=(Solvent=Acetonitrile) 738.4722000000006 0 1 AuxInfo=1/0/N:10,49,31,40,1,57,54,25,45,36,53,22,44,35,55,28,46,37,51,16,42,33,7,48,30,39,4,52,19,43,34,56,29,47,38,13,50,32,41,26,2,20,8,14,23,5,17,11,3,27,9,21,15,6,24,12,18/CRV:27.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,49.1,50.1,51.1,52.1,53.1,54.1,55.1,56.1,57.1/rA:120CNO1C3NO1CNO1CNO1C3NO1CNO1CNO1CNO1CNO1CC3CCC3CCCCCC3CCC3CCCCCC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s5s6s7;;;s5;;;s16;;;s19;;;s22;;;s5s25;s8s9s19;s8;s30;s11s12s30;s11;s33;s34;s35;s11s36;s14s15s34;s14;s39;s17s18s39;s17;s42;s43;s44;s17s45;s20s21s43;s20;s48;s23s24s48;s23;s51;s52;s53;s23s54;s26s27s52;s26;s1;s1;s1;s2;s7;s10;s10;s10;s16;s16;s19;s22;s22;s25;s25;s28;s28;s8;s30;s31;s31;s31;s33;s33;s34;s35;s35;s36;s36;s37;s37;s14;s39;s40;s40;s40;s42;s42;s43;s44;s44;s45;s45;s46;s46;s20;s48;s49;s49;s49;s51;s51;s52;s53;s53;s54;s54;s55;s55;s26;s57;s57;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/51625/iciq75761.untX3r70Kg/Gau-1742727.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/51625/iciq75761.untX3r70Kg/" nosave # CAM-B3LYP/6-31g* TD(NStates=32) SCRF=(Solvent=Acetonitrile) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=9,25=1,30=1,70=2201,72=2,74=-40/1,2,3,8 4//1 5/5=2,38=5,53=2/2 8/6=1,10=2,108=32/1 9/41=32,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 ALA_pp-mNIP_high_011.pdb Stoichiometry C39H63N9O9 Framework group C1[X(C39H63N9O9)] Deg. of freedom 354 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 981 A 981 A 1848 981 7821.5032335374 120 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738.4722000000006 AuxInfo=1/0/N:10,49,31,40,1,57,54,25,45,36,53,22,44,35,55,28,46,37,51,16,42,33,7,48,30,39,4,52,19,43,34,56,29,47,38,13,50,32,41,26,2,20,8,14,23,5,17,11,3,27,9,21,15,6,24,12,18/CRV:27.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,49.1,50.1,51.1,52.1,53.1,54.1,55.1,56.1,57.1/rA:120CNO1C3NO1CNO1CNO1C3NO1CNO1CNO1CNO1CNO1CC3CCC3CCCCCC3CCC3CCCCCC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s5s6s7;;;s5;;;s16;;;s19;;;s22;;;s5s25;s8s9s19;s8;s30;s11s12s30;s11;s33;s34;s35;s11s36;s14s15s34;s14;s39;s17s18s39;s17;s42;s43;s44;s17s45;s20s21s43;s20;s48;s23s24s48;s23;s51;s52;s53;s23s54;s26s27s52;s26;s1;s1;s1;s2;s7;s10;s10;s10;s16;s16;s19;s22;s22;s25;s25;s28;s28;s8;s30;s31;s31;s31;s33;s33;s34;s35;s35;s36;s36;s37;s37;s14;s39;s40;s40;s40;s42;s42;s43;s44;s44;s45;s45;s46;s46;s20;s48;s49;s49;s49;s51;s51;s52;s53;s53;s54;s54;s55;s55;s26;s57;s57;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0323554 0.0199199 0.0138241 13 -2692.78758481 1 Singlet-A 5.6107 220.98 0.0113 0.000 200 217 0.11820 209 218 0.15345 209 220 0.18653 209 222 0.13796 210 217 0.21850 210 218 0.16882 210 220 0.18996 210 222 0.11795 210 223 -0.13424 211 217 -0.17709 212 217 0.13471 212 218 0.15212 -2692.58139675 2 Singlet-A 5.6146 220.82 0.0051 0.000 202 218 -0.11563 202 219 0.13732 202 220 0.15145 202 225 -0.10164 210 217 0.10257 210 218 0.10537 211 217 -0.12834 212 217 -0.10099 212 218 -0.21527 212 219 0.27538 212 220 0.31405 212 223 -0.10752 212 224 0.13357 212 225 -0.15589 3 Singlet-A 5.6164 220.75 0.0066 0.000 199 217 0.12956 209 217 0.28804 209 219 0.19121 209 220 -0.12006 209 222 -0.14003 209 223 -0.12314 210 220 0.10576 211 217 0.20733 211 218 -0.19010 211 220 -0.13336 211 222 -0.15346 211 224 0.10970 4 Singlet-A 5.6227 220.51 0.0058 0.000 201 219 0.12187 209 217 0.15476 209 218 -0.15543 209 224 0.10419 210 217 -0.15000 210 218 0.22467 210 219 0.18919 210 223 -0.11039 210 224 -0.12866 211 218 0.17555 211 219 0.22493 211 220 -0.12794 211 223 -0.12053 5 Singlet-A 5.7156 216.92 0.0034 0.000 203 217 0.11312 203 218 -0.15678 203 219 -0.10357 203 221 -0.15077 203 224 -0.10995 204 217 -0.16339 204 218 0.20624 204 219 0.11410 204 221 0.17882 204 224 0.15056 205 217 -0.11879 205 218 0.12965 205 221 0.10785 205 224 0.10022 213 218 -0.10097 214 218 -0.10223 6 Singlet-A 5.7226 216.66 0.0027 0.000 203 218 0.11109 203 219 -0.14754 203 221 -0.11678 203 222 -0.10882 204 217 0.12795 204 218 0.17997 204 219 -0.11896 204 220 0.11225 204 221 -0.11686 204 222 -0.13873 204 225 -0.12419 205 217 -0.20867 205 218 -0.16301 205 223 -0.11139 205 225 0.15544 215 218 -0.14335 215 219 0.10744 215 222 0.11222 7 Singlet-A 5.7238 216.61 0.0043 0.000 203 217 0.23655 203 219 0.16068 203 223 0.15818 203 225 -0.14393 204 218 0.10049 205 217 0.13637 205 219 0.24017 205 221 0.17774 205 223 0.12906 214 217 0.10502 214 219 0.11463 215 217 -0.11516 8 Singlet-A 5.7757 214.67 0.0034 0.000 206 219 -0.12029 206 220 0.11719 206 221 0.31657 206 222 -0.20699 206 223 -0.20423 206 224 -0.18731 208 221 0.17247 208 222 -0.11213 208 223 -0.11037 208 224 -0.10117 216 221 -0.20731 216 222 0.12933 216 223 0.12378 216 224 0.11150 9 Singlet-A 5.8218 212.96 0.0012 0.000 207 218 -0.12160 207 219 0.18718 207 220 0.34018 207 221 -0.14802 207 222 -0.22436 207 223 0.24346 207 224 -0.23041 207 225 0.25983 10 Singlet-A 6.8984 179.73 0.2888 0.000 213 218 -0.20652 213 220 -0.22328 213 222 -0.19048 214 217 0.35272 214 219 0.18224 214 223 -0.12715 215 217 -0.15920 216 217 0.14252 11 Singlet-A 6.9045 179.57 0.1487 0.000 213 217 0.41780 213 219 0.14522 213 223 -0.11361 214 218 -0.23746 214 220 -0.20807 214 222 -0.16819 215 217 0.12490 215 218 0.13600 12 Singlet-A 6.9153 179.29 0.2053 0.000 213 218 -0.15869 214 217 0.17825 215 218 0.12281 215 219 -0.11577 215 220 -0.15578 216 217 -0.19291 216 218 0.30626 216 219 0.29374 216 220 -0.13684 216 221 -0.13525 216 223 -0.13061 216 224 -0.13360 13 Singlet-A 6.9214 179.13 0.4770 0.000 213 219 -0.11554 214 218 -0.14737 214 220 0.12263 215 217 -0.16330 215 218 -0.25050 215 219 0.28445 215 220 0.24265 215 225 -0.12780 216 217 -0.11655 216 218 0.17157 216 219 0.13235 14 Singlet-A 7.2253 171.60 0.6277 0.000 199 219 -0.16189 199 220 0.13030 200 217 0.12444 200 218 0.15792 201 217 -0.22467 203 217 0.10459 209 219 0.16911 209 221 0.13418 210 218 -0.16421 211 217 0.22693 213 219 -0.11136 213 221 -0.10491 15 Singlet-A 7.2448 171.13 0.2021 0.000 199 218 -0.13604 200 217 -0.20469 200 220 -0.13645 201 218 0.21389 201 219 0.10711 209 218 0.15189 210 217 0.18487 210 219 -0.11512 210 221 -0.13829 211 218 -0.18440 16 Singlet-A 7.2691 170.56 0.0773 0.000 199 217 0.26855 200 218 0.16771 201 219 0.18248 201 220 -0.10282 209 217 -0.23089 210 218 -0.15642 211 219 -0.19091 211 221 -0.14994 17 Singlet-A 7.2995 169.85 0.0827 0.000 200 218 0.10765 202 217 -0.10072 202 218 -0.18745 202 219 0.23161 202 220 0.28738 210 218 -0.10567 212 219 -0.14406 212 220 -0.25731 212 221 0.10056 212 222 0.11720 18 Singlet-A 7.5402 164.43 0.2309 0.000 206 221 -0.16168 208 218 -0.12795 208 219 -0.16454 208 220 0.14937 208 221 0.38337 208 222 -0.23828 208 223 -0.22863 208 224 -0.20689 19 Singlet-A 7.6730 161.58 0.0059 0.000 199 217 0.16773 201 219 0.11480 209 218 0.10728 210 219 -0.10540 211 221 0.18288 211 223 0.12312 213 217 -0.13259 213 218 0.17242 213 224 0.10368 214 219 0.22614 214 221 0.15776 215 219 -0.11569 215 221 -0.10180 20 Singlet-A 7.6760 161.52 0.0559 0.000 199 219 -0.12608 201 217 -0.12403 201 218 0.13579 210 221 0.11494 211 224 0.13155 213 219 0.28504 213 221 0.20642 213 223 0.11761 214 218 0.18898 214 219 0.11550 214 221 0.13145 21 Singlet-A 7.6808 161.42 0.0414 0.000 200 217 0.16513 200 218 0.13601 200 220 0.12156 209 222 -0.11273 210 222 -0.10887 210 225 -0.11036 212 222 -0.13793 212 223 0.10932 213 219 0.11114 213 221 0.10338 214 218 0.13108 214 220 0.10830 215 217 0.12258 215 220 0.17065 215 225 -0.11140 22 Singlet-A 7.7073 160.87 0.0879 0.000 202 218 -0.14818 202 219 0.15736 202 220 0.14911 202 223 -0.10799 202 224 0.13781 202 225 -0.17336 212 222 -0.14768 212 223 0.20302 212 224 -0.22082 212 225 0.26407 215 220 -0.10088 215 225 -0.10501 23 Singlet-A 7.7232 160.54 0.0004 0.000 201 219 -0.12466 203 219 -0.10951 203 221 -0.11341 205 217 -0.10067 209 224 0.10325 210 221 -0.10689 211 221 -0.12391 213 218 0.13975 214 219 0.22618 214 221 0.12089 216 218 0.10417 216 221 0.18414 24 Singlet-A 7.7314 160.36 0.0185 0.000 201 218 -0.11197 209 221 0.15055 209 223 0.13757 210 221 -0.10926 211 224 -0.10738 213 219 0.17959 214 218 0.10094 215 218 -0.12563 215 220 -0.14079 215 221 0.10311 215 222 0.10169 216 218 0.10386 216 221 0.12667 25 Singlet-A 7.7410 160.16 0.0128 0.000 199 222 -0.10382 200 217 -0.10542 209 219 0.12242 209 221 0.12359 209 222 0.13186 210 219 0.10223 210 222 0.12390 213 220 -0.10469 214 220 0.10964 215 217 0.17775 215 218 0.12557 215 220 0.19528 215 222 -0.13089 215 225 -0.11490 26 Singlet-A 7.8052 158.85 0.0224 0.000 206 221 0.19789 206 222 -0.10052 209 221 -0.10403 210 221 0.15889 211 221 0.14530 214 221 -0.10929 216 217 -0.15493 216 218 0.12989 216 220 0.12939 216 221 0.40306 216 222 -0.18748 27 Singlet-A 7.9140 156.66 0.0316 0.000 209 222 0.10644 213 221 0.10549 213 222 0.27166 213 224 -0.13644 214 217 0.23471 214 223 0.23503 214 224 -0.11951 214 225 -0.22857 28 Singlet-A 7.9218 156.51 0.0139 0.000 210 222 -0.10136 213 217 0.25799 213 222 -0.10259 213 223 0.23555 213 225 -0.25071 214 222 0.25792 214 224 -0.10606 215 222 -0.13752 29 Singlet-A 7.9686 155.59 0.0131 0.000 206 223 0.11269 206 224 0.13406 216 217 -0.11188 216 218 0.11608 216 222 0.16466 216 223 0.30342 216 224 0.37767 216 225 0.15989 30 Singlet-A 7.9967 155.04 0.0395 0.000 203 217 0.19726 203 223 -0.10469 203 225 0.11038 204 217 0.18494 204 218 0.13320 204 220 0.11814 204 222 0.13512 204 223 -0.10929 204 225 0.11463 205 218 -0.13147 205 220 -0.13316 205 222 -0.15311 213 222 0.10417 214 222 -0.11615 215 217 -0.19248 215 222 -0.17798 215 223 0.16123 215 225 -0.14088 31 Singlet-A 8.0016 154.95 0.0168 0.000 203 217 0.17265 203 218 -0.14558 203 220 -0.13400 203 222 -0.17720 203 224 0.10615 205 217 0.23939 205 219 0.11439 205 223 -0.12570 205 225 0.10031 213 223 0.16524 213 225 -0.12400 214 217 0.12302 214 223 -0.11305 214 225 0.11055 215 222 0.12513 32 Singlet-A 8.0150 154.69 0.0228 0.000 203 218 0.11603 203 219 0.13071 203 221 -0.10029 203 224 -0.10047 204 217 0.12033 204 218 -0.17082 204 219 -0.15777 204 221 0.12364 204 223 0.10444 204 224 0.14706 205 217 0.10200 205 218 -0.12330 205 224 0.10654 213 219 0.10444 213 221 -0.12420 213 224 -0.16181 214 219 0.11109 214 221 -0.15028 214 224 -0.15750 PT28485.800S 2022-03-23T07:25:31.000 -19.18742 -19.18729 -19.18726 -19.18312 -19.18287 -19.18281 -19.18264 -19.18227 -19.18191 -14.44227 -14.44207 -14.44157 -14.44143 -14.43907 -14.43888 -14.43885 -14.43461 -14.43315 -10.36517 -10.36512 -10.36502 -10.36424 -10.36197 -10.36187 -10.36164 -10.36064 -10.35854 -10.30815 -10.30813 -10.30811 -10.30606 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1.58220 1.58364 1.58645 1.58743 1.60122 1.60233 1.60583 1.61644 1.62145 1.63400 1.64223 1.64409 1.64790 1.64987 1.65470 1.66272 1.69644 1.70131 1.70538 1.70810 1.71618 1.72244 1.72863 1.73348 1.73848 1.74152 1.74311 1.74778 1.75115 1.75763 1.76508 1.77238 1.77485 1.78199 1.78593 1.79155 1.79427 1.79890 1.80647 1.81045 1.81204 1.83615 1.84781 1.85329 1.85462 1.86327 1.86808 1.87246 1.87363 1.87503 1.88415 1.88481 1.88832 1.89234 1.89645 1.90031 1.91031 1.91159 1.91315 1.91408 1.91872 1.91947 1.92021 1.92357 1.93062 1.93259 1.93441 1.94050 1.94479 1.94720 1.95189 1.95468 1.95963 1.96773 1.96938 1.97283 1.97456 1.97610 1.98255 1.98407 1.98929 1.99308 2.00540 2.00656 2.00789 2.00909 2.01596 2.01706 2.01885 2.01947 2.02045 2.02314 2.02615 2.02852 2.03260 2.03548 2.03872 2.04052 2.04146 2.04691 2.05494 2.05808 2.05826 2.06075 2.06758 2.07358 2.07583 2.07620 2.09032 2.09149 2.09195 2.09560 2.09674 2.10019 2.10200 2.10351 2.11404 2.11614 2.11852 2.12044 2.12235 2.12451 2.12597 2.12817 2.13646 2.13925 2.14052 2.14281 2.14578 2.15091 2.15900 2.16223 2.16452 2.16642 2.17435 2.17568 2.17699 2.17825 2.19500 2.19623 2.19776 2.20072 2.20358 2.22275 2.22565 2.23092 2.24668 2.24782 2.24994 2.25163 2.25330 2.25934 2.26075 2.26425 2.26840 2.27145 2.28629 2.28902 2.29290 2.29642 2.30982 2.31414 2.31475 2.31489 2.31782 2.32732 2.34748 2.35426 2.35995 2.36101 2.36171 2.36305 2.36416 2.38090 2.38746 2.38918 2.39101 2.40423 2.41097 2.41176 2.41419 2.41599 2.41782 2.43424 2.43871 2.44052 2.44540 2.44768 2.45132 2.45759 2.46287 2.46717 2.47010 2.47250 2.47392 2.48168 2.48460 2.48857 2.49207 2.49287 2.50341 2.50480 2.50515 2.50669 2.50863 2.51524 2.52089 2.52293 2.52529 2.54564 2.54918 2.55322 2.55718 2.56950 2.57605 2.58475 2.59200 2.61488 2.61723 2.62018 2.62336 2.62646 2.66844 2.67086 2.67368 2.67933 2.68701 2.68716 2.68832 2.69190 2.70176 2.70627 2.71156 2.71570 2.71612 2.72540 2.72873 2.73422 2.73859 2.75493 2.75915 2.76449 2.76588 2.76859 2.77583 2.77704 2.78171 2.79144 2.79591 2.79934 2.80050 2.80228 2.81803 2.82125 2.82155 2.82256 2.84220 2.84764 2.85715 2.86845 2.88042 2.88434 2.88986 2.89506 2.90214 2.92017 2.92122 2.92145 2.95912 2.98529 2.99102 2.99376 2.99469 3.03385 3.03617 3.04087 3.04721 3.05804 3.06193 3.06914 3.07175 3.07370 3.09688 3.10195 3.10329 3.10434 3.22905 3.24506 3.24644 3.24925 3.25212 3.27624 3.27869 3.28138 3.28338 4.01853 4.08926 4.09586 4.09835 4.10076 4.12462 4.13598 4.14695 4.14923 4.15216 4.24446 4.25476 4.26137 4.26987 4.27907 4.28798 4.30046 4.30219 4.30353 4.30612 4.30850 4.31049 4.31321 4.31736 4.32602 4.33430 4.33967 4.36015 4.37940 4.40677 4.40719 4.40760 4.46164 4.46175 4.46672 4.47451 4.52361 4.53958 4.55167 4.55824 4.56024 4.56518 4.56745 4.56793 4.56907 4.66952 4.67032 4.67098 4.67102 4.76683 4.76912 4.77014 4.77137 4.78709 4.79002 4.79455 4.79870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 C N O C N O C N O C N O C N O C N O C N O C N O C N O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.542974 -0.579635 -0.572101 0.582666 -0.426891 -0.590546 -0.045461 -0.598029 -0.589135 -0.465780 -0.426595 -0.589249 0.605327 -0.598567 -0.588508 -0.153917 -0.427315 -0.588631 -0.193516 -0.597827 -0.589681 -0.277684 -0.426645 -0.589908 -0.270090 -0.592675 -0.593850 -0.168798 0.620413 -0.047581 -0.466544 0.606566 -0.154308 -0.193899 -0.277419 -0.270461 -0.169224 0.620563 -0.047926 -0.466620 0.607026 -0.154162 -0.193542 -0.277485 -0.270152 -0.168938 0.620511 -0.048115 -0.466427 0.606409 -0.154272 -0.190051 -0.277056 -0.269914 -0.168908 0.607522 -0.303652 0.185639 0.177183 0.197509 0.356635 0.177550 0.167760 0.168626 0.170006 0.191549 0.173333 0.156406 0.157601 0.157191 0.153344 0.159574 0.168678 0.184123 0.360579 0.179526 0.168405 0.169976 0.171804 0.192255 0.173964 0.156482 0.157843 0.157522 0.153271 0.159668 0.169558 0.184256 0.360485 0.179821 0.168616 0.169966 0.171588 0.192046 0.173950 0.156370 0.157709 0.157622 0.153332 0.159558 0.169367 0.184091 0.360468 0.179725 0.168211 0.169979 0.171540 0.189863 0.172882 0.152512 0.156284 0.156126 0.152247 0.158712 0.169175 0.183542 0.366154 0.175748 0.174393 0.173767 -0.00000 -6.1173 -2.7243 5.3597 8.5773 -240.1893 -266.3132 -334.1658 -18.0410 38.5877 7.9734 40.0335 13.9096 -53.9431 -18.0410 38.5877 7.9734 -638.6775 -145.3823 120.4431 -185.8302 146.3563 353.0995 -76.2362 71.8617 171.6005 -71.7063 -52901.4387 -32107.9192 -5798.2012 -1870.0136 1729.6607 -439.6697 1.6451 -172.2372 501.1381 -13425.8457 -10964.3220 -6141.8366 1619.2669 105.7500 -970.6529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C204-46 ICIQ75761 2022-03-23T00:00:00.000 0 ALA_pp-mNIP_high_011.pdb 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-2692.7875848 RMSD=3.558e-09 PG=C01 [X(C39H63N9O9)] 0 0.753 3.154 -3.912 0 2.709 2.143 -2.918 0 1.309 0.838 -4.118 0 1.609 1.951 -3.67 0 2.667 -0.78 -1.086 0 3.097 1.242 -0.175 0 3.587 1.063 -2.502 0 3.541 -2.608 3.163 0 1.731 -3.521 2.164 0 5.015 1.563 -2.37 0 1.082 -2.172 5.542 0 2.892 -0.831 5.378 0 3.096 0.492 -1.162 0 -0.103 0.307 9.365 0 -1.861 -0.122 8.011 0 2.187 -1.315 0.186 0 -1.389 3.458 8.797 0 0.78 3.082 9.302 0 3.232 -2.272 0.765 0 -0.37 8.052 8.926 0 -1.69 7.489 7.179 0 3.534 -3.394 -0.241 0 1.391 9.296 6.233 0 2.373 8.683 8.172 0 3.966 -2.802 -1.578 0 5.649 10.715 4.811 0 4.511 9.596 3.211 0 2.935 -1.804 -2.096 0 2.772 -2.852 2.088 0 3.189 -3.031 4.508 0 4.44 -3.321 5.318 0 2.356 -1.932 5.188 0 0.289 -1.12 6.174 0 0.124 -1.43 7.665 0 -0.523 -2.812 7.848 0 0.29 -3.875 7.119 0 0.492 -3.506 5.653 0 -0.696 -0.361 8.36 0 -0.735 1.41 10.071 0 -0.258 1.458 11.512 0 -0.406 2.73 9.356 0 -1.071 4.705 8.105 0 -1.508 5.893 8.966 0 -3.008 5.79 9.284 0 -3.317 4.451 9.942 0 -2.812 3.29 9.092 0 -1.197 7.21 8.283 0 0.081 9.313 8.361 0 0.319 10.332 9.462 0 1.373 9.082 7.56 0 2.617 9.06 5.472 0 3.243 10.403 5.085 0 2.236 11.245 4.286 0 0.945 11.413 5.078 0 0.38 10.062 5.504 0 4.52 10.204 4.291 0 6.934 10.523 4.153 0 0.167 3.021 -4.816 0 1.35 4.068 -3.978 0 0.06 3.27 -3.074 0 2.865 3.048 -2.501 0 3.527 0.296 -3.268 0 5.073 2.389 -1.656 0 5.373 1.919 -3.339 0 5.678 0.762 -2.035 0 1.987 -0.491 0.868 0 1.259 -1.863 0.01 0 4.149 -1.704 0.945 0 4.316 -4.047 0.16 0 2.635 -4.007 -0.378 0 4.923 -2.289 -1.462 0 4.113 -3.592 -2.316 0 1.995 -2.316 -2.323 0 3.288 -1.331 -3.01 0 4.329 -1.986 3.07 0 2.59 -3.931 4.408 0 5.088 -2.44 5.36 0 4.999 -4.137 4.856 0 4.184 -3.616 6.337 0 0.781 -0.162 6.024 0 -0.697 -1.091 5.705 0 1.118 -1.443 8.119 0 -0.594 -3.046 8.915 0 -1.545 -2.787 7.451 0 1.269 -3.979 7.593 0 -0.204 -4.847 7.187 0 -0.469 -3.501 5.13 0 1.137 -4.231 5.162 0 0.873 0.141 9.555 0 -1.805 1.233 10.036 0 0.83 1.558 11.558 0 -0.541 0.537 12.026 0 -0.711 2.298 12.043 0 -0.003 4.738 7.901 0 -1.615 4.731 7.158 0 -0.946 5.857 9.903 0 -3.303 6.617 9.938 0 -3.581 5.89 8.354 0 -2.838 4.402 10.922 0 -4.392 4.344 10.105 0 -3.356 3.252 8.143 0 -2.968 2.344 9.605 0 0.076 7.746 9.777 0 -0.704 9.657 7.694 0 1.053 9.96 10.182 0 -0.615 10.528 9.992 0 0.681 11.275 9.047 0 3.301 8.465 6.072 0 2.367 8.508 4.563 0 3.497 10.936 6.005 0 2.675 12.22 4.054 0 2.026 10.746 3.332 0 1.136 12.012 5.972 0 0.201 11.95 4.486 0 0.079 9.484 4.625 0 -0.498 10.196 6.133 0 5.63 11.192 5.699 0 6.903 10.902 3.129 0 7.699 11.064 4.714 0 7.202 9.463 4.11