USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 HIS :FLIP no HE2:sc= 0.39 F(o=-0.56,f=1.3) USER MOD Set 1.2: A 12 SER OG : rot 81:sc= 0.871 USER MOD Single : A 1 LYS N :NH3+ 178:sc= -0.357 (180deg=-0.387) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.384 F(o=-1.6!,f=-0.38) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.13 K(o=-3.1,f=-4.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.3 X(o=-0.3,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.135 K(o=-0.14,f=-1.1!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.476 3.779 4.191 1.00 74.01 N ATOM 2 CA LYS A 1 0.262 3.117 5.472 1.00 2.14 C ATOM 3 C LYS A 1 0.318 1.601 5.318 1.00 61.34 C ATOM 4 O LYS A 1 -0.361 0.868 6.037 1.00 13.11 O ATOM 5 CB LYS A 1 -1.087 3.530 6.065 1.00 50.52 C ATOM 6 CG LYS A 1 -1.155 4.996 6.459 1.00 22.44 C ATOM 7 CD LYS A 1 -2.528 5.367 6.992 1.00 35.44 C ATOM 8 CE LYS A 1 -2.729 4.865 8.415 1.00 45.45 C ATOM 9 NZ LYS A 1 -3.778 5.640 9.133 1.00 30.10 N ATOM 0 H1 LYS A 1 0.400 4.809 4.315 1.00 74.01 H new ATOM 0 H2 LYS A 1 1.423 3.543 3.832 1.00 74.01 H new ATOM 0 H3 LYS A 1 -0.242 3.458 3.510 1.00 74.01 H new ATOM 0 HA LYS A 1 1.059 3.426 6.148 1.00 2.14 H new ATOM 0 HB2 LYS A 1 -1.873 3.321 5.339 1.00 50.52 H new ATOM 0 HB3 LYS A 1 -1.292 2.917 6.942 1.00 50.52 H new ATOM 0 HG2 LYS A 1 -0.401 5.205 7.217 1.00 22.44 H new ATOM 0 HG3 LYS A 1 -0.919 5.617 5.595 1.00 22.44 H new ATOM 0 HD2 LYS A 1 -2.649 6.450 6.967 1.00 35.44 H new ATOM 0 HD3 LYS A 1 -3.297 4.945 6.344 1.00 35.44 H new ATOM 0 HE2 LYS A 1 -3.007 3.811 8.393 1.00 45.45 H new ATOM 0 HE3 LYS A 1 -1.788 4.935 8.961 1.00 45.45 H new ATOM 0 HZ1 LYS A 1 -3.885 5.268 10.098 1.00 30.10 H new ATOM 0 HZ2 LYS A 1 -3.501 6.641 9.177 1.00 30.10 H new ATOM 0 HZ3 LYS A 1 -4.682 5.553 8.626 1.00 30.10 H new ATOM 23 N TYR A 2 1.132 1.136 4.376 1.00 3.53 N ATOM 24 CA TYR A 2 1.276 -0.293 4.127 1.00 50.11 C ATOM 25 C TYR A 2 2.597 -0.593 3.425 1.00 31.43 C ATOM 26 O TYR A 2 2.968 0.078 2.462 1.00 23.23 O ATOM 27 CB TYR A 2 0.109 -0.804 3.281 1.00 35.32 C ATOM 28 CG TYR A 2 -0.227 -2.258 3.528 1.00 12.32 C ATOM 29 CD1 TYR A 2 -1.078 -2.628 4.562 1.00 34.21 C ATOM 30 CD2 TYR A 2 0.307 -3.260 2.729 1.00 64.42 C ATOM 31 CE1 TYR A 2 -1.388 -3.955 4.792 1.00 5.12 C ATOM 32 CE2 TYR A 2 0.003 -4.589 2.951 1.00 73.45 C ATOM 33 CZ TYR A 2 -0.845 -4.932 3.983 1.00 1.44 C ATOM 34 OH TYR A 2 -1.150 -6.255 4.208 1.00 2.55 O ATOM 0 H TYR A 2 1.702 1.729 3.772 1.00 3.53 H new ATOM 0 HA TYR A 2 1.272 -0.806 5.089 1.00 50.11 H new ATOM 0 HB2 TYR A 2 -0.772 -0.196 3.487 1.00 35.32 H new ATOM 0 HB3 TYR A 2 0.349 -0.669 2.226 1.00 35.32 H new ATOM 0 HD1 TYR A 2 -1.505 -1.866 5.197 1.00 34.21 H new ATOM 0 HD2 TYR A 2 0.972 -2.996 1.920 1.00 64.42 H new ATOM 0 HE1 TYR A 2 -2.051 -4.226 5.600 1.00 5.12 H new ATOM 0 HE2 TYR A 2 0.427 -5.356 2.320 1.00 73.45 H new ATOM 0 HH TYR A 2 -0.687 -6.814 3.550 1.00 2.55 H new ATOM 44 N TYR A 3 3.302 -1.607 3.915 1.00 73.42 N ATOM 45 CA TYR A 3 4.582 -1.997 3.337 1.00 24.32 C ATOM 46 C TYR A 3 4.380 -2.877 2.107 1.00 0.21 C ATOM 47 O TYR A 3 4.474 -4.101 2.183 1.00 60.12 O ATOM 48 CB TYR A 3 5.429 -2.738 4.374 1.00 72.02 C ATOM 49 CG TYR A 3 6.916 -2.646 4.118 1.00 23.33 C ATOM 50 CD1 TYR A 3 7.545 -3.520 3.240 1.00 41.04 C ATOM 51 CD2 TYR A 3 7.693 -1.687 4.756 1.00 50.10 C ATOM 52 CE1 TYR A 3 8.904 -3.440 3.003 1.00 30.55 C ATOM 53 CE2 TYR A 3 9.052 -1.599 4.525 1.00 60.12 C ATOM 54 CZ TYR A 3 9.653 -2.478 3.648 1.00 31.10 C ATOM 55 OH TYR A 3 11.007 -2.395 3.416 1.00 12.11 O ATOM 0 H TYR A 3 3.008 -2.173 4.711 1.00 73.42 H new ATOM 0 HA TYR A 3 5.104 -1.091 3.031 1.00 24.32 H new ATOM 0 HB2 TYR A 3 5.213 -2.334 5.363 1.00 72.02 H new ATOM 0 HB3 TYR A 3 5.135 -3.788 4.388 1.00 72.02 H new ATOM 0 HD1 TYR A 3 6.962 -4.275 2.734 1.00 41.04 H new ATOM 0 HD2 TYR A 3 7.226 -0.998 5.445 1.00 50.10 H new ATOM 0 HE1 TYR A 3 9.377 -4.127 2.317 1.00 30.55 H new ATOM 0 HE2 TYR A 3 9.641 -0.846 5.028 1.00 60.12 H new ATOM 0 HH TYR A 3 11.386 -1.664 3.947 1.00 12.11 H new ATOM 65 N GLY A 4 4.102 -2.242 0.973 1.00 52.44 N ATOM 66 CA GLY A 4 3.891 -2.980 -0.259 1.00 32.23 C ATOM 67 C GLY A 4 5.192 -3.361 -0.936 1.00 60.53 C ATOM 68 O GLY A 4 5.957 -4.171 -0.414 1.00 61.24 O ATOM 0 H GLY A 4 4.019 -1.229 0.885 1.00 52.44 H new ATOM 0 HA2 GLY A 4 3.318 -3.882 -0.045 1.00 32.23 H new ATOM 0 HA3 GLY A 4 3.292 -2.377 -0.942 1.00 32.23 H new ATOM 72 N ASN A 5 5.443 -2.778 -2.104 1.00 12.44 N ATOM 73 CA ASN A 5 6.660 -3.063 -2.855 1.00 12.30 C ATOM 74 C ASN A 5 7.859 -2.349 -2.239 1.00 23.33 C ATOM 75 O ASN A 5 8.308 -1.320 -2.741 1.00 42.02 O ATOM 76 CB ASN A 5 6.494 -2.637 -4.315 1.00 50.02 C ATOM 77 CG ASN A 5 5.926 -1.237 -4.448 1.00 74.34 C ATOM 78 OD1 ASN A 5 4.603 -1.130 -4.408 1.00 54.53 O flip ATOM 79 ND2 ASN A 5 6.668 -0.265 -4.585 1.00 53.15 N flip ATOM 0 H ASN A 5 4.820 -2.105 -2.551 1.00 12.44 H new ATOM 0 HA ASN A 5 6.839 -4.137 -2.815 1.00 12.30 H new ATOM 0 HB2 ASN A 5 7.461 -2.683 -4.816 1.00 50.02 H new ATOM 0 HB3 ASN A 5 5.837 -3.342 -4.824 1.00 50.02 H new ATOM 0 HD21 ASN A 5 7.679 -0.395 -4.610 1.00 53.15 H new ATOM 0 HD22 ASN A 5 6.272 0.671 -4.673 1.00 53.15 H new ATOM 86 N GLY A 6 8.374 -2.905 -1.146 1.00 65.10 N ATOM 87 CA GLY A 6 9.517 -2.309 -0.479 1.00 64.31 C ATOM 88 C GLY A 6 10.776 -3.139 -0.634 1.00 45.00 C ATOM 89 O GLY A 6 11.887 -2.627 -0.493 1.00 23.32 O ATOM 0 H GLY A 6 8.020 -3.757 -0.711 1.00 65.10 H new ATOM 0 HA2 GLY A 6 9.691 -1.312 -0.884 1.00 64.31 H new ATOM 0 HA3 GLY A 6 9.293 -2.188 0.581 1.00 64.31 H new ATOM 93 N VAL A 7 10.604 -4.425 -0.924 1.00 2.22 N ATOM 94 CA VAL A 7 11.736 -5.328 -1.097 1.00 52.34 C ATOM 95 C VAL A 7 12.544 -4.964 -2.338 1.00 75.32 C ATOM 96 O VAL A 7 13.774 -5.007 -2.326 1.00 2.24 O ATOM 97 CB VAL A 7 11.273 -6.792 -1.210 1.00 71.43 C ATOM 98 CG1 VAL A 7 10.652 -7.259 0.098 1.00 43.13 C ATOM 99 CG2 VAL A 7 10.293 -6.954 -2.362 1.00 53.44 C ATOM 0 H VAL A 7 9.692 -4.865 -1.044 1.00 2.22 H new ATOM 0 HA VAL A 7 12.365 -5.221 -0.213 1.00 52.34 H new ATOM 0 HB VAL A 7 12.144 -7.415 -1.414 1.00 71.43 H new ATOM 0 HG11 VAL A 7 10.331 -8.296 -0.001 1.00 43.13 H new ATOM 0 HG12 VAL A 7 11.388 -7.182 0.898 1.00 43.13 H new ATOM 0 HG13 VAL A 7 9.791 -6.634 0.336 1.00 43.13 H new ATOM 0 HG21 VAL A 7 9.976 -7.995 -2.427 1.00 53.44 H new ATOM 0 HG22 VAL A 7 9.423 -6.320 -2.191 1.00 53.44 H new ATOM 0 HG23 VAL A 7 10.776 -6.663 -3.295 1.00 53.44 H new ATOM 109 N HIS A 8 11.843 -4.606 -3.410 1.00 20.13 N ATOM 110 CA HIS A 8 12.495 -4.234 -4.660 1.00 3.50 C ATOM 111 C HIS A 8 13.161 -2.866 -4.539 1.00 60.00 C ATOM 112 O HIS A 8 14.185 -2.604 -5.171 1.00 64.50 O ATOM 113 CB HIS A 8 11.482 -4.221 -5.805 1.00 14.25 C ATOM 114 CG HIS A 8 12.112 -4.222 -7.163 1.00 61.01 C ATOM 115 ND1 HIS A 8 13.413 -4.203 -7.535 1.00 60.40 N flip ATOM 116 CD2 HIS A 8 11.381 -4.243 -8.332 1.00 44.42 C flip ATOM 117 CE1 HIS A 8 13.444 -4.214 -8.908 1.00 43.14 C flip ATOM 118 NE2 HIS A 8 12.205 -4.239 -9.364 1.00 45.20 N flip ATOM 0 H HIS A 8 10.824 -4.566 -3.437 1.00 20.13 H new ATOM 0 HA HIS A 8 13.264 -4.976 -4.874 1.00 3.50 H new ATOM 0 HB2 HIS A 8 10.833 -5.092 -5.714 1.00 14.25 H new ATOM 0 HB3 HIS A 8 10.848 -3.339 -5.708 1.00 14.25 H new ATOM 0 HD1 HIS A 8 14.220 -4.184 -6.912 1.00 60.40 H new ATOM 0 HD2 HIS A 8 10.303 -4.260 -8.394 1.00 44.42 H new ATOM 0 HE1 HIS A 8 14.337 -4.204 -9.516 1.00 43.14 H new ATOM 126 N LEU A 9 12.573 -1.997 -3.725 1.00 34.15 N ATOM 127 CA LEU A 9 13.108 -0.655 -3.521 1.00 61.50 C ATOM 128 C LEU A 9 14.501 -0.713 -2.902 1.00 70.30 C ATOM 129 O LEU A 9 15.295 0.217 -3.045 1.00 24.12 O ATOM 130 CB LEU A 9 12.173 0.158 -2.625 1.00 34.11 C ATOM 131 CG LEU A 9 12.784 1.392 -1.961 1.00 41.54 C ATOM 132 CD1 LEU A 9 11.743 2.491 -1.815 1.00 75.12 C ATOM 133 CD2 LEU A 9 13.376 1.032 -0.606 1.00 74.05 C ATOM 0 H LEU A 9 11.725 -2.197 -3.195 1.00 34.15 H new ATOM 0 HA LEU A 9 13.182 -0.169 -4.494 1.00 61.50 H new ATOM 0 HB2 LEU A 9 11.318 0.477 -3.221 1.00 34.11 H new ATOM 0 HB3 LEU A 9 11.790 -0.498 -1.843 1.00 34.11 H new ATOM 0 HG LEU A 9 13.587 1.763 -2.598 1.00 41.54 H new ATOM 0 HD11 LEU A 9 12.197 3.361 -1.340 1.00 75.12 H new ATOM 0 HD12 LEU A 9 11.367 2.769 -2.800 1.00 75.12 H new ATOM 0 HD13 LEU A 9 10.918 2.131 -1.200 1.00 75.12 H new ATOM 0 HD21 LEU A 9 13.806 1.923 -0.149 1.00 74.05 H new ATOM 0 HD22 LEU A 9 12.593 0.635 0.039 1.00 74.05 H new ATOM 0 HD23 LEU A 9 14.154 0.280 -0.737 1.00 74.05 H new ATOM 145 N THR A 10 14.793 -1.813 -2.215 1.00 35.42 N ATOM 146 CA THR A 10 16.089 -1.994 -1.575 1.00 4.41 C ATOM 147 C THR A 10 17.195 -2.164 -2.611 1.00 13.12 C ATOM 148 O THR A 10 18.119 -1.354 -2.687 1.00 30.11 O ATOM 149 CB THR A 10 16.088 -3.215 -0.637 1.00 21.43 C ATOM 150 OG1 THR A 10 14.981 -3.137 0.268 1.00 72.22 O ATOM 151 CG2 THR A 10 17.388 -3.295 0.150 1.00 14.11 C ATOM 0 H THR A 10 14.148 -2.593 -2.088 1.00 35.42 H new ATOM 0 HA THR A 10 16.279 -1.095 -0.988 1.00 4.41 H new ATOM 0 HB THR A 10 15.995 -4.113 -1.247 1.00 21.43 H new ATOM 0 HG1 THR A 10 14.987 -3.918 0.860 1.00 72.22 H new ATOM 0 HG21 THR A 10 17.364 -4.166 0.806 1.00 14.11 H new ATOM 0 HG22 THR A 10 18.227 -3.384 -0.541 1.00 14.11 H new ATOM 0 HG23 THR A 10 17.506 -2.393 0.750 1.00 14.11 H new ATOM 159 N LYS A 11 17.094 -3.222 -3.408 1.00 50.11 N ATOM 160 CA LYS A 11 18.084 -3.498 -4.442 1.00 61.42 C ATOM 161 C LYS A 11 18.023 -2.450 -5.549 1.00 34.15 C ATOM 162 O LYS A 11 19.024 -2.170 -6.207 1.00 51.33 O ATOM 163 CB LYS A 11 17.859 -4.892 -5.033 1.00 24.33 C ATOM 164 CG LYS A 11 19.138 -5.694 -5.204 1.00 3.41 C ATOM 165 CD LYS A 11 18.953 -6.836 -6.188 1.00 72.31 C ATOM 166 CE LYS A 11 20.264 -7.558 -6.458 1.00 22.02 C ATOM 167 NZ LYS A 11 20.088 -8.694 -7.405 1.00 13.14 N ATOM 0 H LYS A 11 16.336 -3.903 -3.358 1.00 50.11 H new ATOM 0 HA LYS A 11 19.072 -3.459 -3.983 1.00 61.42 H new ATOM 0 HB2 LYS A 11 17.177 -5.445 -4.388 1.00 24.33 H new ATOM 0 HB3 LYS A 11 17.370 -4.792 -6.002 1.00 24.33 H new ATOM 0 HG2 LYS A 11 19.936 -5.038 -5.552 1.00 3.41 H new ATOM 0 HG3 LYS A 11 19.451 -6.092 -4.239 1.00 3.41 H new ATOM 0 HD2 LYS A 11 18.222 -7.542 -5.794 1.00 72.31 H new ATOM 0 HD3 LYS A 11 18.550 -6.449 -7.124 1.00 72.31 H new ATOM 0 HE2 LYS A 11 20.989 -6.854 -6.867 1.00 22.02 H new ATOM 0 HE3 LYS A 11 20.674 -7.929 -5.519 1.00 22.02 H new ATOM 0 HZ1 LYS A 11 21.004 -9.160 -7.563 1.00 13.14 H new ATOM 0 HZ2 LYS A 11 19.416 -9.379 -7.004 1.00 13.14 H new ATOM 0 HZ3 LYS A 11 19.721 -8.338 -8.310 1.00 13.14 H new ATOM 181 N SER A 12 16.841 -1.873 -5.746 1.00 64.31 N ATOM 182 CA SER A 12 16.649 -0.857 -6.774 1.00 63.43 C ATOM 183 C SER A 12 17.483 0.384 -6.474 1.00 4.33 C ATOM 184 O SER A 12 18.269 0.834 -7.306 1.00 44.42 O ATOM 185 CB SER A 12 15.170 -0.479 -6.878 1.00 24.52 C ATOM 186 OG SER A 12 14.464 -1.403 -7.688 1.00 14.31 O ATOM 0 H SER A 12 16.003 -2.092 -5.207 1.00 64.31 H new ATOM 0 HA SER A 12 16.978 -1.273 -7.726 1.00 63.43 H new ATOM 0 HB2 SER A 12 14.728 -0.451 -5.882 1.00 24.52 H new ATOM 0 HB3 SER A 12 15.076 0.523 -7.297 1.00 24.52 H new ATOM 0 HG SER A 12 14.240 -2.197 -7.159 1.00 14.31 H new ATOM 192 N GLY A 13 17.305 0.934 -5.276 1.00 62.30 N ATOM 193 CA GLY A 13 18.047 2.118 -4.885 1.00 42.24 C ATOM 194 C GLY A 13 17.766 2.533 -3.455 1.00 13.11 C ATOM 195 O GLY A 13 17.288 3.641 -3.204 1.00 65.42 O ATOM 0 H GLY A 13 16.660 0.580 -4.570 1.00 62.30 H new ATOM 0 HA2 GLY A 13 19.114 1.929 -5.002 1.00 42.24 H new ATOM 0 HA3 GLY A 13 17.793 2.940 -5.555 1.00 42.24 H new ATOM 199 N LEU A 14 18.060 1.643 -2.514 1.00 32.22 N ATOM 200 CA LEU A 14 17.834 1.921 -1.100 1.00 0.53 C ATOM 201 C LEU A 14 18.546 3.202 -0.677 1.00 1.33 C ATOM 202 O LEU A 14 18.139 3.864 0.278 1.00 4.12 O ATOM 203 CB LEU A 14 18.318 0.749 -0.245 1.00 23.00 C ATOM 204 CG LEU A 14 19.826 0.672 -0.004 1.00 64.21 C ATOM 205 CD1 LEU A 14 20.142 -0.346 1.081 1.00 2.42 C ATOM 206 CD2 LEU A 14 20.555 0.323 -1.294 1.00 22.45 C ATOM 0 H LEU A 14 18.456 0.722 -2.705 1.00 32.22 H new ATOM 0 HA LEU A 14 16.763 2.055 -0.948 1.00 0.53 H new ATOM 0 HB2 LEU A 14 17.818 0.800 0.722 1.00 23.00 H new ATOM 0 HB3 LEU A 14 17.998 -0.178 -0.721 1.00 23.00 H new ATOM 0 HG LEU A 14 20.171 1.650 0.332 1.00 64.21 H new ATOM 0 HD11 LEU A 14 21.220 -0.387 1.239 1.00 2.42 H new ATOM 0 HD12 LEU A 14 19.650 -0.053 2.009 1.00 2.42 H new ATOM 0 HD13 LEU A 14 19.783 -1.328 0.774 1.00 2.42 H new ATOM 0 HD21 LEU A 14 21.627 0.272 -1.104 1.00 22.45 H new ATOM 0 HD22 LEU A 14 20.205 -0.642 -1.660 1.00 22.45 H new ATOM 0 HD23 LEU A 14 20.355 1.089 -2.043 1.00 22.45 H new ATOM 218 N SER A 15 19.610 3.547 -1.395 1.00 70.12 N ATOM 219 CA SER A 15 20.380 4.748 -1.093 1.00 71.14 C ATOM 220 C SER A 15 19.597 6.003 -1.467 1.00 1.14 C ATOM 221 O SER A 15 19.396 6.892 -0.639 1.00 53.22 O ATOM 222 CB SER A 15 21.715 4.725 -1.841 1.00 32.35 C ATOM 223 OG SER A 15 22.683 5.522 -1.181 1.00 15.24 O ATOM 0 H SER A 15 19.959 3.012 -2.190 1.00 70.12 H new ATOM 0 HA SER A 15 20.573 4.766 -0.020 1.00 71.14 H new ATOM 0 HB2 SER A 15 22.075 3.699 -1.917 1.00 32.35 H new ATOM 0 HB3 SER A 15 21.572 5.089 -2.858 1.00 32.35 H new ATOM 0 HG SER A 15 23.527 5.489 -1.678 1.00 15.24 H new ATOM 229 N VAL A 16 19.158 6.068 -2.719 1.00 55.25 N ATOM 230 CA VAL A 16 18.396 7.213 -3.204 1.00 13.01 C ATOM 231 C VAL A 16 17.010 7.259 -2.569 1.00 43.52 C ATOM 232 O VAL A 16 16.435 8.332 -2.389 1.00 73.32 O ATOM 233 CB VAL A 16 18.245 7.179 -4.736 1.00 44.34 C ATOM 234 CG1 VAL A 16 17.431 5.969 -5.167 1.00 14.23 C ATOM 235 CG2 VAL A 16 17.608 8.467 -5.237 1.00 64.23 C ATOM 0 H VAL A 16 19.317 5.341 -3.417 1.00 55.25 H new ATOM 0 HA VAL A 16 18.953 8.106 -2.921 1.00 13.01 H new ATOM 0 HB VAL A 16 19.237 7.095 -5.179 1.00 44.34 H new ATOM 0 HG11 VAL A 16 17.335 5.963 -6.253 1.00 14.23 H new ATOM 0 HG12 VAL A 16 17.933 5.058 -4.842 1.00 14.23 H new ATOM 0 HG13 VAL A 16 16.440 6.018 -4.716 1.00 14.23 H new ATOM 0 HG21 VAL A 16 17.509 8.426 -6.322 1.00 64.23 H new ATOM 0 HG22 VAL A 16 16.622 8.585 -4.787 1.00 64.23 H new ATOM 0 HG23 VAL A 16 18.236 9.314 -4.962 1.00 64.23 H new ATOM 245 N ASN A 17 16.481 6.088 -2.232 1.00 15.24 N ATOM 246 CA ASN A 17 15.162 5.995 -1.616 1.00 75.14 C ATOM 247 C ASN A 17 15.200 6.479 -0.170 1.00 24.40 C ATOM 248 O ASN A 17 14.194 6.939 0.368 1.00 34.24 O ATOM 249 CB ASN A 17 14.652 4.553 -1.670 1.00 54.33 C ATOM 250 CG ASN A 17 14.137 4.173 -3.045 1.00 51.23 C ATOM 251 OD1 ASN A 17 14.751 3.372 -3.751 1.00 12.45 O ATOM 252 ND2 ASN A 17 13.004 4.748 -3.433 1.00 2.04 N ATOM 0 H ASN A 17 16.945 5.191 -2.375 1.00 15.24 H new ATOM 0 HA ASN A 17 14.481 6.636 -2.176 1.00 75.14 H new ATOM 0 HB2 ASN A 17 15.457 3.875 -1.386 1.00 54.33 H new ATOM 0 HB3 ASN A 17 13.854 4.425 -0.938 1.00 54.33 H new ATOM 0 HD21 ASN A 17 12.610 4.531 -4.348 1.00 2.04 H new ATOM 0 HD22 ASN A 17 12.529 5.406 -2.816 1.00 2.04 H new ATOM 259 N TRP A 18 16.369 6.371 0.452 1.00 13.43 N ATOM 260 CA TRP A 18 16.539 6.798 1.836 1.00 2.55 C ATOM 261 C TRP A 18 16.412 8.313 1.958 1.00 21.05 C ATOM 262 O TRP A 18 15.646 8.817 2.778 1.00 13.02 O ATOM 263 CB TRP A 18 17.899 6.344 2.368 1.00 24.12 C ATOM 264 CG TRP A 18 18.180 6.816 3.763 1.00 42.44 C ATOM 265 CD1 TRP A 18 19.102 7.750 4.141 1.00 1.05 C ATOM 266 CD2 TRP A 18 17.535 6.376 4.963 1.00 43.33 C ATOM 267 NE1 TRP A 18 19.069 7.917 5.505 1.00 22.30 N ATOM 268 CE2 TRP A 18 18.116 7.086 6.032 1.00 50.10 C ATOM 269 CE3 TRP A 18 16.523 5.453 5.238 1.00 12.41 C ATOM 270 CZ2 TRP A 18 17.717 6.899 7.353 1.00 42.22 C ATOM 271 CZ3 TRP A 18 16.128 5.269 6.550 1.00 64.15 C ATOM 272 CH2 TRP A 18 16.724 5.989 7.593 1.00 12.34 C ATOM 0 H TRP A 18 17.212 5.992 0.020 1.00 13.43 H new ATOM 0 HA TRP A 18 15.751 6.337 2.432 1.00 2.55 H new ATOM 0 HB2 TRP A 18 17.945 5.255 2.344 1.00 24.12 H new ATOM 0 HB3 TRP A 18 18.682 6.711 1.704 1.00 24.12 H new ATOM 0 HD1 TRP A 18 19.760 8.279 3.468 1.00 1.05 H new ATOM 0 HE1 TRP A 18 19.659 8.556 6.038 1.00 22.30 H new ATOM 0 HE3 TRP A 18 16.058 4.893 4.440 1.00 12.41 H new ATOM 0 HZ2 TRP A 18 18.175 7.453 8.159 1.00 42.22 H new ATOM 0 HZ3 TRP A 18 15.347 4.558 6.774 1.00 64.15 H new ATOM 0 HH2 TRP A 18 16.393 5.822 8.607 1.00 12.34 H new ATOM 283 N GLY A 19 17.169 9.034 1.137 1.00 51.41 N ATOM 284 CA GLY A 19 17.125 10.485 1.170 1.00 63.45 C ATOM 285 C GLY A 19 15.736 11.029 0.902 1.00 21.04 C ATOM 286 O GLY A 19 15.297 11.974 1.557 1.00 32.41 O ATOM 0 H GLY A 19 17.812 8.640 0.450 1.00 51.41 H new ATOM 0 HA2 GLY A 19 17.467 10.834 2.145 1.00 63.45 H new ATOM 0 HA3 GLY A 19 17.817 10.883 0.428 1.00 63.45 H new ATOM 290 N GLU A 20 15.044 10.433 -0.063 1.00 61.35 N ATOM 291 CA GLU A 20 13.697 10.866 -0.417 1.00 4.42 C ATOM 292 C GLU A 20 12.736 10.662 0.751 1.00 43.42 C ATOM 293 O GLU A 20 11.855 11.486 0.994 1.00 31.11 O ATOM 294 CB GLU A 20 13.197 10.101 -1.644 1.00 14.25 C ATOM 295 CG GLU A 20 13.824 10.564 -2.948 1.00 11.34 C ATOM 296 CD GLU A 20 13.411 11.973 -3.326 1.00 12.43 C ATOM 297 OE1 GLU A 20 12.371 12.127 -4.000 1.00 64.23 O ATOM 298 OE2 GLU A 20 14.128 12.923 -2.946 1.00 53.11 O ATOM 0 H GLU A 20 15.393 9.649 -0.614 1.00 61.35 H new ATOM 0 HA GLU A 20 13.735 11.930 -0.652 1.00 4.42 H new ATOM 0 HB2 GLU A 20 13.403 9.039 -1.508 1.00 14.25 H new ATOM 0 HB3 GLU A 20 12.115 10.209 -1.713 1.00 14.25 H new ATOM 0 HG2 GLU A 20 14.910 10.519 -2.861 1.00 11.34 H new ATOM 0 HG3 GLU A 20 13.539 9.879 -3.747 1.00 11.34 H new ATOM 305 N ALA A 21 12.913 9.559 1.469 1.00 24.54 N ATOM 306 CA ALA A 21 12.064 9.246 2.612 1.00 52.21 C ATOM 307 C ALA A 21 12.293 10.233 3.752 1.00 33.51 C ATOM 308 O ALA A 21 11.362 10.588 4.475 1.00 33.12 O ATOM 309 CB ALA A 21 12.317 7.822 3.084 1.00 1.34 C ATOM 0 H ALA A 21 13.637 8.866 1.280 1.00 24.54 H new ATOM 0 HA ALA A 21 11.024 9.332 2.296 1.00 52.21 H new ATOM 0 HB1 ALA A 21 11.676 7.602 3.938 1.00 1.34 H new ATOM 0 HB2 ALA A 21 12.095 7.126 2.275 1.00 1.34 H new ATOM 0 HB3 ALA A 21 13.361 7.716 3.378 1.00 1.34 H new ATOM 315 N PHE A 22 13.537 10.671 3.908 1.00 4.01 N ATOM 316 CA PHE A 22 13.889 11.615 4.962 1.00 11.51 C ATOM 317 C PHE A 22 13.244 12.975 4.711 1.00 12.41 C ATOM 318 O PHE A 22 12.557 13.518 5.577 1.00 71.24 O ATOM 319 CB PHE A 22 15.409 11.768 5.053 1.00 14.33 C ATOM 320 CG PHE A 22 15.873 12.385 6.342 1.00 52.02 C ATOM 321 CD1 PHE A 22 15.392 11.926 7.558 1.00 61.15 C ATOM 322 CD2 PHE A 22 16.790 13.423 6.337 1.00 1.33 C ATOM 323 CE1 PHE A 22 15.817 12.492 8.744 1.00 1.25 C ATOM 324 CE2 PHE A 22 17.219 13.993 7.521 1.00 1.42 C ATOM 325 CZ PHE A 22 16.733 13.526 8.726 1.00 14.34 C ATOM 0 H PHE A 22 14.319 10.387 3.318 1.00 4.01 H new ATOM 0 HA PHE A 22 13.513 11.223 5.907 1.00 11.51 H new ATOM 0 HB2 PHE A 22 15.872 10.788 4.941 1.00 14.33 H new ATOM 0 HB3 PHE A 22 15.755 12.381 4.221 1.00 14.33 H new ATOM 0 HD1 PHE A 22 14.677 11.117 7.578 1.00 61.15 H new ATOM 0 HD2 PHE A 22 17.174 13.791 5.397 1.00 1.33 H new ATOM 0 HE1 PHE A 22 15.433 12.126 9.685 1.00 1.25 H new ATOM 0 HE2 PHE A 22 17.933 14.803 7.504 1.00 1.42 H new ATOM 0 HZ PHE A 22 17.068 13.968 9.653 1.00 14.34 H new ATOM 335 N SER A 23 13.471 13.521 3.520 1.00 31.43 N ATOM 336 CA SER A 23 12.916 14.819 3.156 1.00 62.02 C ATOM 337 C SER A 23 11.399 14.825 3.314 1.00 13.21 C ATOM 338 O SER A 23 10.818 15.799 3.793 1.00 73.41 O ATOM 339 CB SER A 23 13.291 15.171 1.715 1.00 5.31 C ATOM 340 OG SER A 23 12.423 16.160 1.189 1.00 4.32 O ATOM 0 H SER A 23 14.035 13.084 2.791 1.00 31.43 H new ATOM 0 HA SER A 23 13.337 15.568 3.827 1.00 62.02 H new ATOM 0 HB2 SER A 23 14.320 15.530 1.681 1.00 5.31 H new ATOM 0 HB3 SER A 23 13.245 14.276 1.095 1.00 5.31 H new ATOM 0 HG SER A 23 12.685 16.368 0.268 1.00 4.32 H new ATOM 346 N ALA A 24 10.763 13.731 2.908 1.00 63.02 N ATOM 347 CA ALA A 24 9.314 13.608 3.006 1.00 42.43 C ATOM 348 C ALA A 24 8.848 13.747 4.451 1.00 30.40 C ATOM 349 O ALA A 24 7.739 14.210 4.714 1.00 20.33 O ATOM 350 CB ALA A 24 8.857 12.278 2.427 1.00 73.24 C ATOM 0 H ALA A 24 11.229 12.917 2.508 1.00 63.02 H new ATOM 0 HA ALA A 24 8.865 14.416 2.428 1.00 42.43 H new ATOM 0 HB1 ALA A 24 7.773 12.200 2.507 1.00 73.24 H new ATOM 0 HB2 ALA A 24 9.149 12.218 1.379 1.00 73.24 H new ATOM 0 HB3 ALA A 24 9.321 11.462 2.980 1.00 73.24 H new ATOM 356 N GLY A 25 9.703 13.341 5.385 1.00 33.13 N ATOM 357 CA GLY A 25 9.359 13.427 6.793 1.00 43.23 C ATOM 358 C GLY A 25 9.445 14.844 7.324 1.00 13.15 C ATOM 359 O GLY A 25 8.593 15.276 8.102 1.00 60.34 O ATOM 0 H GLY A 25 10.627 12.954 5.192 1.00 33.13 H new ATOM 0 HA2 GLY A 25 8.348 13.047 6.941 1.00 43.23 H new ATOM 0 HA3 GLY A 25 10.028 12.786 7.367 1.00 43.23 H new ATOM 363 N VAL A 26 10.477 15.570 6.907 1.00 53.35 N ATOM 364 CA VAL A 26 10.671 16.947 7.346 1.00 32.22 C ATOM 365 C VAL A 26 9.444 17.799 7.041 1.00 44.41 C ATOM 366 O VAL A 26 9.060 18.659 7.834 1.00 55.31 O ATOM 367 CB VAL A 26 11.904 17.582 6.676 1.00 74.42 C ATOM 368 CG1 VAL A 26 12.103 19.008 7.166 1.00 63.41 C ATOM 369 CG2 VAL A 26 13.144 16.741 6.937 1.00 30.43 C ATOM 0 H VAL A 26 11.192 15.227 6.265 1.00 53.35 H new ATOM 0 HA VAL A 26 10.829 16.916 8.424 1.00 32.22 H new ATOM 0 HB VAL A 26 11.735 17.614 5.600 1.00 74.42 H new ATOM 0 HG11 VAL A 26 12.979 19.440 6.682 1.00 63.41 H new ATOM 0 HG12 VAL A 26 11.223 19.603 6.922 1.00 63.41 H new ATOM 0 HG13 VAL A 26 12.250 19.004 8.246 1.00 63.41 H new ATOM 0 HG21 VAL A 26 14.006 17.204 6.456 1.00 30.43 H new ATOM 0 HG22 VAL A 26 13.319 16.675 8.011 1.00 30.43 H new ATOM 0 HG23 VAL A 26 12.997 15.740 6.531 1.00 30.43 H new ATOM 379 N HIS A 27 8.833 17.555 5.886 1.00 44.31 N ATOM 380 CA HIS A 27 7.648 18.300 5.475 1.00 5.34 C ATOM 381 C HIS A 27 6.485 18.038 6.427 1.00 1.00 C ATOM 382 O HIS A 27 5.727 18.948 6.762 1.00 40.54 O ATOM 383 CB HIS A 27 7.251 17.921 4.049 1.00 52.35 C ATOM 384 CG HIS A 27 6.070 18.685 3.533 1.00 42.12 C ATOM 385 ND1 HIS A 27 5.299 18.254 2.474 1.00 32.03 N ATOM 386 CD2 HIS A 27 5.529 19.858 3.938 1.00 62.04 C ATOM 387 CE1 HIS A 27 4.335 19.129 2.249 1.00 5.41 C ATOM 388 NE2 HIS A 27 4.453 20.112 3.124 1.00 54.12 N ATOM 0 H HIS A 27 9.139 16.847 5.218 1.00 44.31 H new ATOM 0 HA HIS A 27 7.888 19.363 5.506 1.00 5.34 H new ATOM 0 HB2 HIS A 27 8.100 18.090 3.387 1.00 52.35 H new ATOM 0 HB3 HIS A 27 7.027 16.855 4.014 1.00 52.35 H new ATOM 0 HD2 HIS A 27 5.879 20.478 4.750 1.00 62.04 H new ATOM 0 HE1 HIS A 27 3.579 19.054 1.481 1.00 5.41 H new ATOM 0 HE2 HIS A 27 3.843 20.928 3.185 1.00 54.12 H new ATOM 396 N ARG A 28 6.350 16.788 6.858 1.00 1.35 N ATOM 397 CA ARG A 28 5.278 16.406 7.770 1.00 40.33 C ATOM 398 C ARG A 28 5.497 17.015 9.152 1.00 75.02 C ATOM 399 O ARG A 28 4.551 17.463 9.801 1.00 34.24 O ATOM 400 CB ARG A 28 5.192 14.883 7.880 1.00 72.15 C ATOM 401 CG ARG A 28 3.938 14.393 8.586 1.00 40.14 C ATOM 402 CD ARG A 28 3.804 12.881 8.497 1.00 34.02 C ATOM 403 NE ARG A 28 4.473 12.206 9.606 1.00 43.22 N ATOM 404 CZ ARG A 28 4.034 12.238 10.859 1.00 53.21 C ATOM 405 NH1 ARG A 28 2.930 12.908 11.161 1.00 60.01 N ATOM 406 NH2 ARG A 28 4.698 11.599 11.813 1.00 63.21 N ATOM 0 H ARG A 28 6.969 16.023 6.591 1.00 1.35 H new ATOM 0 HA ARG A 28 4.340 16.788 7.368 1.00 40.33 H new ATOM 0 HB2 ARG A 28 5.227 14.452 6.879 1.00 72.15 H new ATOM 0 HB3 ARG A 28 6.067 14.516 8.416 1.00 72.15 H new ATOM 0 HG2 ARG A 28 3.966 14.696 9.633 1.00 40.14 H new ATOM 0 HG3 ARG A 28 3.061 14.864 8.142 1.00 40.14 H new ATOM 0 HD2 ARG A 28 2.748 12.610 8.492 1.00 34.02 H new ATOM 0 HD3 ARG A 28 4.226 12.535 7.554 1.00 34.02 H new ATOM 0 HE ARG A 28 5.325 11.681 9.407 1.00 43.22 H new ATOM 0 HH11 ARG A 28 2.416 13.400 10.430 1.00 60.01 H new ATOM 0 HH12 ARG A 28 2.595 12.931 12.124 1.00 60.01 H new ATOM 0 HH21 ARG A 28 5.547 11.082 11.585 1.00 63.21 H new ATOM 0 HH22 ARG A 28 4.359 11.625 12.775 1.00 63.21 H new ATOM 420 N LEU A 29 6.749 17.028 9.596 1.00 75.44 N ATOM 421 CA LEU A 29 7.092 17.581 10.901 1.00 30.10 C ATOM 422 C LEU A 29 6.796 19.076 10.954 1.00 44.35 C ATOM 423 O LEU A 29 6.322 19.590 11.966 1.00 3.22 O ATOM 424 CB LEU A 29 8.569 17.330 11.211 1.00 52.14 C ATOM 425 CG LEU A 29 8.895 16.002 11.895 1.00 1.32 C ATOM 426 CD1 LEU A 29 10.383 15.702 11.796 1.00 53.00 C ATOM 427 CD2 LEU A 29 8.450 16.029 13.350 1.00 4.02 C ATOM 0 H LEU A 29 7.543 16.662 9.071 1.00 75.44 H new ATOM 0 HA LEU A 29 6.480 17.082 11.652 1.00 30.10 H new ATOM 0 HB2 LEU A 29 9.129 17.382 10.278 1.00 52.14 H new ATOM 0 HB3 LEU A 29 8.929 18.140 11.845 1.00 52.14 H new ATOM 0 HG LEU A 29 8.351 15.208 11.384 1.00 1.32 H new ATOM 0 HD11 LEU A 29 10.596 14.753 12.288 1.00 53.00 H new ATOM 0 HD12 LEU A 29 10.673 15.640 10.747 1.00 53.00 H new ATOM 0 HD13 LEU A 29 10.948 16.498 12.282 1.00 53.00 H new ATOM 0 HD21 LEU A 29 8.690 15.076 13.822 1.00 4.02 H new ATOM 0 HD22 LEU A 29 8.967 16.833 13.874 1.00 4.02 H new ATOM 0 HD23 LEU A 29 7.374 16.197 13.398 1.00 4.02 H new ATOM 439 N ALA A 30 7.078 19.769 9.855 1.00 70.23 N ATOM 440 CA ALA A 30 6.838 21.204 9.774 1.00 3.30 C ATOM 441 C ALA A 30 5.364 21.528 9.989 1.00 74.34 C ATOM 442 O ALA A 30 5.022 22.567 10.552 1.00 60.34 O ATOM 443 CB ALA A 30 7.309 21.743 8.431 1.00 12.32 C ATOM 0 H ALA A 30 7.473 19.359 9.009 1.00 70.23 H new ATOM 0 HA ALA A 30 7.408 21.688 10.567 1.00 3.30 H new ATOM 0 HB1 ALA A 30 7.124 22.816 8.384 1.00 12.32 H new ATOM 0 HB2 ALA A 30 8.376 21.554 8.317 1.00 12.32 H new ATOM 0 HB3 ALA A 30 6.765 21.246 7.628 1.00 12.32 H new ATOM 449 N ASN A 31 4.494 20.631 9.535 1.00 31.34 N ATOM 450 CA ASN A 31 3.055 20.822 9.677 1.00 70.10 C ATOM 451 C ASN A 31 2.570 20.319 11.033 1.00 22.52 C ATOM 452 O ASN A 31 2.179 21.104 11.895 1.00 55.31 O ATOM 453 CB ASN A 31 2.310 20.096 8.555 1.00 61.30 C ATOM 454 CG ASN A 31 2.227 20.923 7.286 1.00 24.44 C ATOM 455 OD1 ASN A 31 2.106 22.147 7.337 1.00 74.42 O ATOM 456 ND2 ASN A 31 2.293 20.255 6.140 1.00 2.31 N ATOM 0 H ASN A 31 4.760 19.765 9.066 1.00 31.34 H new ATOM 0 HA ASN A 31 2.847 21.890 9.610 1.00 70.10 H new ATOM 0 HB2 ASN A 31 2.813 19.154 8.339 1.00 61.30 H new ATOM 0 HB3 ASN A 31 1.303 19.850 8.891 1.00 61.30 H new ATOM 0 HD21 ASN A 31 2.243 20.757 5.253 1.00 2.31 H new ATOM 0 HD22 ASN A 31 2.393 19.240 6.146 1.00 2.31 H new ATOM 463 N GLY A 32 2.600 19.002 11.215 1.00 24.31 N ATOM 464 CA GLY A 32 2.162 18.416 12.468 1.00 22.33 C ATOM 465 C GLY A 32 3.042 18.818 13.635 1.00 13.34 C ATOM 466 O GLY A 32 2.957 19.943 14.126 1.00 5.40 O ATOM 0 H GLY A 32 2.920 18.331 10.517 1.00 24.31 H new ATOM 0 HA2 GLY A 32 1.135 18.722 12.669 1.00 22.33 H new ATOM 0 HA3 GLY A 32 2.159 17.330 12.376 1.00 22.33 H new ATOM 470 N GLY A 33 3.888 17.896 14.083 1.00 30.40 N ATOM 471 CA GLY A 33 4.773 18.179 15.198 1.00 70.13 C ATOM 472 C GLY A 33 5.101 16.940 16.007 1.00 62.11 C ATOM 473 O GLY A 33 6.111 16.280 15.763 1.00 54.55 O ATOM 0 H GLY A 33 3.977 16.957 13.694 1.00 30.40 H new ATOM 0 HA2 GLY A 33 5.697 18.619 14.822 1.00 70.13 H new ATOM 0 HA3 GLY A 33 4.308 18.921 15.848 1.00 70.13 H new ATOM 477 N ASN A 34 4.247 16.624 16.975 1.00 70.43 N ATOM 478 CA ASN A 34 4.453 15.456 17.825 1.00 51.45 C ATOM 479 C ASN A 34 3.733 14.237 17.257 1.00 33.24 C ATOM 480 O ASN A 34 4.238 13.117 17.324 1.00 5.35 O ATOM 481 CB ASN A 34 3.959 15.740 19.244 1.00 34.15 C ATOM 482 CG ASN A 34 4.368 14.659 20.226 1.00 72.52 C ATOM 483 OD1 ASN A 34 5.515 14.212 20.232 1.00 41.03 O ATOM 484 ND2 ASN A 34 3.428 14.232 21.062 1.00 62.03 N ATOM 0 H ASN A 34 3.406 17.160 17.191 1.00 70.43 H new ATOM 0 HA ASN A 34 5.521 15.243 17.856 1.00 51.45 H new ATOM 0 HB2 ASN A 34 4.354 16.699 19.578 1.00 34.15 H new ATOM 0 HB3 ASN A 34 2.873 15.828 19.237 1.00 34.15 H new ATOM 0 HD21 ASN A 34 3.644 13.505 21.744 1.00 62.03 H new ATOM 0 HD22 ASN A 34 2.490 14.631 21.022 1.00 62.03 H new ATOM 491 N GLY A 35 2.548 14.463 16.698 1.00 71.22 N ATOM 492 CA GLY A 35 1.777 13.374 16.127 1.00 64.25 C ATOM 493 C GLY A 35 0.742 12.829 17.090 1.00 72.42 C ATOM 494 O GLY A 35 0.589 11.615 17.227 1.00 23.41 O ATOM 0 H GLY A 35 2.108 15.381 16.630 1.00 71.22 H new ATOM 0 HA2 GLY A 35 1.279 13.721 15.222 1.00 64.25 H new ATOM 0 HA3 GLY A 35 2.452 12.571 15.831 1.00 64.25 H new ATOM 498 N PHE A 36 0.029 13.727 17.761 1.00 52.35 N ATOM 499 CA PHE A 36 -0.996 13.330 18.719 1.00 72.44 C ATOM 500 C PHE A 36 -2.371 13.284 18.057 1.00 5.12 C ATOM 501 O PHE A 36 -3.229 12.488 18.439 1.00 44.40 O ATOM 502 CB PHE A 36 -1.020 14.297 19.904 1.00 43.24 C ATOM 503 CG PHE A 36 -1.528 15.666 19.550 1.00 65.21 C ATOM 504 CD1 PHE A 36 -0.667 16.632 19.056 1.00 45.34 C ATOM 505 CD2 PHE A 36 -2.866 15.986 19.712 1.00 22.02 C ATOM 506 CE1 PHE A 36 -1.131 17.893 18.729 1.00 64.32 C ATOM 507 CE2 PHE A 36 -3.336 17.244 19.387 1.00 44.33 C ATOM 508 CZ PHE A 36 -2.467 18.199 18.896 1.00 42.24 C ATOM 0 H PHE A 36 0.142 14.736 17.659 1.00 52.35 H new ATOM 0 HA PHE A 36 -0.752 12.331 19.080 1.00 72.44 H new ATOM 0 HB2 PHE A 36 -1.646 13.878 20.692 1.00 43.24 H new ATOM 0 HB3 PHE A 36 -0.013 14.386 20.311 1.00 43.24 H new ATOM 0 HD1 PHE A 36 0.379 16.398 18.925 1.00 45.34 H new ATOM 0 HD2 PHE A 36 -3.550 15.244 20.097 1.00 22.02 H new ATOM 0 HE1 PHE A 36 -0.450 18.637 18.344 1.00 64.32 H new ATOM 0 HE2 PHE A 36 -4.382 17.480 19.517 1.00 44.33 H new ATOM 0 HZ PHE A 36 -2.832 19.183 18.643 1.00 42.24 H new ATOM 518 N TRP A 37 -2.571 14.143 17.065 1.00 51.43 N ATOM 519 CA TRP A 37 -3.841 14.202 16.350 1.00 12.30 C ATOM 520 C TRP A 37 -3.812 13.310 15.114 1.00 52.21 C ATOM 521 O TRP A 37 -2.774 12.747 14.766 1.00 0.22 O ATOM 522 CB TRP A 37 -4.157 15.644 15.947 1.00 64.43 C ATOM 523 CG TRP A 37 -5.603 15.867 15.622 1.00 64.21 C ATOM 524 CD1 TRP A 37 -6.579 16.289 16.478 1.00 12.41 C ATOM 525 CD2 TRP A 37 -6.235 15.677 14.351 1.00 22.25 C ATOM 526 NE1 TRP A 37 -7.780 16.374 15.816 1.00 34.52 N ATOM 527 CE2 TRP A 37 -7.596 16.004 14.510 1.00 23.03 C ATOM 528 CE3 TRP A 37 -5.784 15.264 13.095 1.00 44.41 C ATOM 529 CZ2 TRP A 37 -8.506 15.929 13.460 1.00 54.43 C ATOM 530 CZ3 TRP A 37 -6.689 15.191 12.053 1.00 23.43 C ATOM 531 CH2 TRP A 37 -8.037 15.522 12.240 1.00 12.44 C ATOM 0 H TRP A 37 -1.871 14.808 16.737 1.00 51.43 H new ATOM 0 HA TRP A 37 -4.622 13.840 17.018 1.00 12.30 H new ATOM 0 HB2 TRP A 37 -3.867 16.312 16.758 1.00 64.43 H new ATOM 0 HB3 TRP A 37 -3.552 15.913 15.081 1.00 64.43 H new ATOM 0 HD1 TRP A 37 -6.429 16.522 17.522 1.00 12.41 H new ATOM 0 HE1 TRP A 37 -8.665 16.665 16.230 1.00 34.52 H new ATOM 0 HE3 TRP A 37 -4.747 15.006 12.941 1.00 44.41 H new ATOM 0 HZ2 TRP A 37 -9.546 16.183 13.603 1.00 54.43 H new ATOM 0 HZ3 TRP A 37 -6.351 14.873 11.078 1.00 23.43 H new ATOM 0 HH2 TRP A 37 -8.720 15.455 11.406 1.00 12.44 H new TER 542 TRP A 37