USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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 2 TYR OH : rot -79:sc= -3.87! USER MOD Set 1.2: A 8 HIS : no HE2:sc= -7.85! C(o=-12!,f=-10!) USER MOD Set 1.3: A 17 ASN : amide:sc= -0.387 K(o=-12,f=-13!) USER MOD Single : A 1 LYS N :NH3+ 144:sc= -0.446 (180deg=-1.66!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.1) 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -18:sc= 0.414 USER MOD Single : A 23 SER OG : rot 110:sc= 1.16 USER MOD Single : A 27 HIS : no HD1:sc= -3.48! C(o=-3.5!,f=-5.4!) USER MOD Single : A 31 ASN : amide:sc= -1.56 K(o=-1.6,f=-3.7!) USER MOD Single : A 34 ASN : amide:sc= -0.237 X(o=-0.24,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.442 -4.446 7.698 1.00 0.00 N ATOM 2 CA LYS A 1 -7.595 -5.359 6.881 1.00 0.00 C ATOM 3 C LYS A 1 -6.622 -4.578 6.007 1.00 0.00 C ATOM 4 O LYS A 1 -7.031 -3.921 5.052 1.00 0.00 O ATOM 5 CB LYS A 1 -8.501 -6.213 5.995 1.00 0.00 C ATOM 6 CG LYS A 1 -9.523 -5.404 5.215 1.00 0.00 C ATOM 7 CD LYS A 1 -10.805 -6.192 5.000 1.00 0.00 C ATOM 8 CE LYS A 1 -10.625 -7.286 3.960 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.646 -8.643 4.572 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.399 -4.845 7.785 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.024 -4.339 8.645 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.495 -3.516 7.236 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.014 -5.989 7.554 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.884 -6.777 5.295 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.023 -6.940 6.617 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.746 -4.482 5.752 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.104 -5.118 4.250 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.122 -6.636 5.944 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.599 -5.516 4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.417 -7.212 3.214 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.680 -7.138 3.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.520 -9.361 3.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.875 -8.723 5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.558 -8.795 5.049 1.00 0.00 H new ATOM 22 N TYR A 2 -5.333 -4.652 6.331 1.00 0.00 N ATOM 23 CA TYR A 2 -4.322 -3.944 5.558 1.00 0.00 C ATOM 24 C TYR A 2 -3.927 -4.761 4.335 1.00 0.00 C ATOM 25 O TYR A 2 -3.887 -5.989 4.391 1.00 0.00 O ATOM 26 CB TYR A 2 -3.082 -3.665 6.399 1.00 0.00 C ATOM 27 CG TYR A 2 -2.672 -2.223 6.357 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.401 -1.284 7.046 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.568 -1.801 5.634 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.045 0.049 7.029 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.208 -0.475 5.603 1.00 0.00 C ATOM 32 CZ TYR A 2 -1.949 0.449 6.303 1.00 0.00 C ATOM 33 OH TYR A 2 -1.585 1.775 6.278 1.00 0.00 O ATOM 0 H TYR A 2 -4.969 -5.191 7.117 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.751 -2.993 5.241 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.275 -3.955 7.432 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.259 -4.284 6.043 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.268 -1.595 7.611 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.982 -2.525 5.087 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -3.624 0.773 7.583 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.347 -0.160 5.032 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.162 2.261 5.652 1.00 0.00 H new ATOM 43 N TYR A 3 -3.635 -4.079 3.236 1.00 0.00 N ATOM 44 CA TYR A 3 -3.250 -4.760 2.001 1.00 0.00 C ATOM 45 C TYR A 3 -1.775 -4.543 1.692 1.00 0.00 C ATOM 46 O TYR A 3 -1.387 -4.419 0.531 1.00 0.00 O ATOM 47 CB TYR A 3 -4.106 -4.255 0.835 1.00 0.00 C ATOM 48 CG TYR A 3 -5.399 -5.018 0.665 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.404 -6.291 0.114 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.612 -4.469 1.065 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.581 -6.998 -0.035 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.792 -5.172 0.920 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.772 -6.436 0.370 1.00 0.00 C ATOM 54 OH TYR A 3 -8.945 -7.137 0.222 1.00 0.00 O ATOM 0 H TYR A 3 -3.656 -3.061 3.171 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.417 -5.829 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.333 -3.200 0.991 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.528 -4.324 -0.087 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.473 -6.736 -0.204 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.632 -3.479 1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.568 -7.988 -0.467 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.727 -4.733 1.236 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.692 -6.599 0.558 1.00 0.00 H new ATOM 64 N GLY A 4 -0.951 -4.474 2.738 1.00 0.00 N ATOM 65 CA GLY A 4 0.475 -4.255 2.547 1.00 0.00 C ATOM 66 C GLY A 4 0.770 -3.117 1.579 1.00 0.00 C ATOM 67 O GLY A 4 1.879 -3.008 1.058 1.00 0.00 O ATOM 0 H GLY A 4 -1.244 -4.566 3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.937 -4.037 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.933 -5.171 2.174 1.00 0.00 H new ATOM 71 N ASN A 5 -0.231 -2.272 1.338 1.00 0.00 N ATOM 72 CA ASN A 5 -0.090 -1.138 0.434 1.00 0.00 C ATOM 73 C ASN A 5 -0.936 0.023 0.935 1.00 0.00 C ATOM 74 O ASN A 5 -1.720 0.601 0.179 1.00 0.00 O ATOM 75 CB ASN A 5 -0.529 -1.528 -0.981 1.00 0.00 C ATOM 76 CG ASN A 5 0.583 -2.181 -1.774 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.655 -1.604 -1.951 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.334 -3.392 -2.260 1.00 0.00 N ATOM 0 H ASN A 5 -1.155 -2.355 1.762 1.00 0.00 H new ATOM 0 HA ASN A 5 0.957 -0.837 0.405 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.376 -2.211 -0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.874 -0.639 -1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.046 -3.880 -2.804 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.569 -3.834 -2.089 1.00 0.00 H new ATOM 85 N GLY A 6 -0.798 0.341 2.221 1.00 0.00 N ATOM 86 CA GLY A 6 -1.582 1.414 2.811 1.00 0.00 C ATOM 87 C GLY A 6 -3.015 1.423 2.309 1.00 0.00 C ATOM 88 O GLY A 6 -3.495 2.437 1.819 1.00 0.00 O ATOM 0 H GLY A 6 -0.158 -0.125 2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.580 1.308 3.896 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.113 2.371 2.583 1.00 0.00 H new ATOM 92 N VAL A 7 -3.690 0.285 2.421 1.00 0.00 N ATOM 93 CA VAL A 7 -5.073 0.165 1.970 1.00 0.00 C ATOM 94 C VAL A 7 -5.854 -0.770 2.874 1.00 0.00 C ATOM 95 O VAL A 7 -5.670 -1.986 2.832 1.00 0.00 O ATOM 96 CB VAL A 7 -5.176 -0.360 0.527 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.604 -0.759 0.224 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.723 0.690 -0.464 1.00 0.00 C ATOM 0 H VAL A 7 -3.302 -0.569 2.821 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.493 1.170 2.008 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.525 -1.229 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.669 -1.130 -0.799 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.917 -1.542 0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.256 0.107 0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.805 0.294 -1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.351 1.576 -0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.686 0.957 -0.262 1.00 0.00 H new ATOM 108 N HIS A 8 -6.737 -0.198 3.678 1.00 0.00 N ATOM 109 CA HIS A 8 -7.558 -0.990 4.579 1.00 0.00 C ATOM 110 C HIS A 8 -9.026 -0.881 4.200 1.00 0.00 C ATOM 111 O HIS A 8 -9.530 0.210 3.935 1.00 0.00 O ATOM 112 CB HIS A 8 -7.367 -0.563 6.041 1.00 0.00 C ATOM 113 CG HIS A 8 -6.504 0.642 6.217 1.00 0.00 C ATOM 114 ND1 HIS A 8 -6.847 1.703 7.026 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.304 0.952 5.680 1.00 0.00 C ATOM 116 CE1 HIS A 8 -5.897 2.616 6.977 1.00 0.00 C ATOM 117 NE2 HIS A 8 -4.945 2.185 6.167 1.00 0.00 N ATOM 0 H HIS A 8 -6.903 0.807 3.725 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.237 -2.027 4.482 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.344 -0.364 6.481 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.931 -1.393 6.597 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -7.703 1.772 7.577 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.733 0.343 4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.897 3.556 7.508 1.00 0.00 H new ATOM 126 N CYS A 9 -9.709 -2.015 4.183 1.00 0.00 N ATOM 127 CA CYS A 9 -11.121 -2.041 3.853 1.00 0.00 C ATOM 128 C CYS A 9 -11.926 -2.297 5.114 1.00 0.00 C ATOM 129 O CYS A 9 -12.403 -3.405 5.360 1.00 0.00 O ATOM 130 CB CYS A 9 -11.402 -3.095 2.787 1.00 0.00 C ATOM 131 SG CYS A 9 -12.436 -2.505 1.409 1.00 0.00 S ATOM 0 H CYS A 9 -9.306 -2.928 4.394 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.418 -1.076 3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.453 -3.453 2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.893 -3.948 3.256 1.00 0.00 H new ATOM 136 N THR A 10 -12.037 -1.248 5.920 1.00 0.00 N ATOM 137 CA THR A 10 -12.743 -1.313 7.192 1.00 0.00 C ATOM 138 C THR A 10 -14.178 -0.836 7.065 1.00 0.00 C ATOM 139 O THR A 10 -14.456 0.163 6.404 1.00 0.00 O ATOM 140 CB THR A 10 -12.010 -0.469 8.241 1.00 0.00 C ATOM 141 OG1 THR A 10 -12.353 0.897 8.106 1.00 0.00 O ATOM 142 CG2 THR A 10 -10.499 -0.562 8.160 1.00 0.00 C ATOM 0 H THR A 10 -11.641 -0.332 5.711 1.00 0.00 H new ATOM 0 HA THR A 10 -12.763 -2.357 7.505 1.00 0.00 H new ATOM 0 HB THR A 10 -12.328 -0.876 9.201 1.00 0.00 H new ATOM 0 HG1 THR A 10 -11.878 1.422 8.784 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.054 0.063 8.934 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.190 -1.597 8.307 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.165 -0.219 7.181 1.00 0.00 H new ATOM 150 N LYS A 11 -15.077 -1.580 7.712 1.00 0.00 N ATOM 151 CA LYS A 11 -16.508 -1.289 7.720 1.00 0.00 C ATOM 152 C LYS A 11 -17.194 -1.896 6.500 1.00 0.00 C ATOM 153 O LYS A 11 -17.691 -3.021 6.552 1.00 0.00 O ATOM 154 CB LYS A 11 -16.778 0.220 7.807 1.00 0.00 C ATOM 155 CG LYS A 11 -16.068 0.900 8.961 1.00 0.00 C ATOM 156 CD LYS A 11 -16.889 2.048 9.530 1.00 0.00 C ATOM 157 CE LYS A 11 -16.122 3.359 9.481 1.00 0.00 C ATOM 158 NZ LYS A 11 -17.030 4.536 9.532 1.00 0.00 N ATOM 0 H LYS A 11 -14.827 -2.410 8.250 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.931 -1.749 8.613 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.468 0.690 6.874 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.851 0.383 7.905 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.869 0.171 9.746 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.102 1.276 8.623 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.817 2.147 8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.164 1.824 10.561 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.424 3.403 10.317 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.528 3.398 8.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.468 5.410 9.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.680 4.509 8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.579 4.513 10.415 1.00 0.00 H new ATOM 172 N SER A 12 -17.220 -1.143 5.407 1.00 0.00 N ATOM 173 CA SER A 12 -17.844 -1.609 4.171 1.00 0.00 C ATOM 174 C SER A 12 -17.193 -0.960 2.952 1.00 0.00 C ATOM 175 O SER A 12 -17.795 -0.891 1.880 1.00 0.00 O ATOM 176 CB SER A 12 -19.346 -1.322 4.181 1.00 0.00 C ATOM 177 OG SER A 12 -20.095 -2.522 4.072 1.00 0.00 O ATOM 0 H SER A 12 -16.817 -0.208 5.350 1.00 0.00 H new ATOM 0 HA SER A 12 -17.695 -2.687 4.108 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.615 -0.804 5.102 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.598 -0.656 3.356 1.00 0.00 H new ATOM 0 HG SER A 12 -21.052 -2.312 4.082 1.00 0.00 H new ATOM 183 N GLY A 13 -15.963 -0.483 3.122 1.00 0.00 N ATOM 184 CA GLY A 13 -15.259 0.155 2.027 1.00 0.00 C ATOM 185 C GLY A 13 -13.765 0.192 2.252 1.00 0.00 C ATOM 186 O GLY A 13 -13.294 0.030 3.379 1.00 0.00 O ATOM 0 H GLY A 13 -15.443 -0.528 3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -15.472 -0.379 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -15.631 1.172 1.902 1.00 0.00 H new ATOM 190 N CYS A 14 -13.012 0.404 1.181 1.00 0.00 N ATOM 191 CA CYS A 14 -11.563 0.465 1.278 1.00 0.00 C ATOM 192 C CYS A 14 -11.091 1.895 1.428 1.00 0.00 C ATOM 193 O CYS A 14 -11.619 2.816 0.802 1.00 0.00 O ATOM 194 CB CYS A 14 -10.898 -0.190 0.074 1.00 0.00 C ATOM 195 SG CYS A 14 -11.092 -2.008 -0.035 1.00 0.00 S ATOM 0 H CYS A 14 -13.380 0.536 0.239 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.271 -0.091 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.305 0.257 -0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.834 0.045 0.095 1.00 0.00 H new ATOM 200 N SER A 15 -10.083 2.065 2.265 1.00 0.00 N ATOM 201 CA SER A 15 -9.512 3.376 2.524 1.00 0.00 C ATOM 202 C SER A 15 -7.997 3.310 2.463 1.00 0.00 C ATOM 203 O SER A 15 -7.416 2.224 2.442 1.00 0.00 O ATOM 204 CB SER A 15 -9.954 3.892 3.894 1.00 0.00 C ATOM 205 OG SER A 15 -9.785 2.898 4.891 1.00 0.00 O ATOM 0 H SER A 15 -9.640 1.305 2.781 1.00 0.00 H new ATOM 0 HA SER A 15 -9.870 4.064 1.758 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.375 4.778 4.157 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.000 4.196 3.852 1.00 0.00 H new ATOM 0 HG SER A 15 -9.693 2.020 4.465 1.00 0.00 H new ATOM 211 N VAL A 16 -7.360 4.472 2.421 1.00 0.00 N ATOM 212 CA VAL A 16 -5.911 4.529 2.357 1.00 0.00 C ATOM 213 C VAL A 16 -5.342 5.565 3.320 1.00 0.00 C ATOM 214 O VAL A 16 -5.638 6.755 3.214 1.00 0.00 O ATOM 215 CB VAL A 16 -5.414 4.863 0.940 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.902 4.916 0.912 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.892 3.846 -0.065 1.00 0.00 C ATOM 0 H VAL A 16 -7.822 5.381 2.430 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.561 3.536 2.641 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.822 5.837 0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.565 5.153 -0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.552 5.684 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.498 3.949 1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.523 4.112 -1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.517 2.860 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.982 3.830 -0.076 1.00 0.00 H new ATOM 227 N ASN A 17 -4.501 5.107 4.242 1.00 0.00 N ATOM 228 CA ASN A 17 -3.857 5.997 5.199 1.00 0.00 C ATOM 229 C ASN A 17 -2.952 6.974 4.454 1.00 0.00 C ATOM 230 O ASN A 17 -2.647 8.063 4.939 1.00 0.00 O ATOM 231 CB ASN A 17 -3.033 5.183 6.199 1.00 0.00 C ATOM 232 CG ASN A 17 -3.713 5.047 7.548 1.00 0.00 C ATOM 233 OD1 ASN A 17 -4.618 5.813 7.882 1.00 0.00 O ATOM 234 ND2 ASN A 17 -3.274 4.070 8.334 1.00 0.00 N ATOM 0 H ASN A 17 -4.250 4.124 4.346 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.620 6.553 5.743 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.849 4.190 5.788 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.061 5.658 6.333 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.689 3.931 9.255 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.522 3.459 8.016 1.00 0.00 H new ATOM 241 N TRP A 18 -2.526 6.550 3.267 1.00 0.00 N ATOM 242 CA TRP A 18 -1.658 7.339 2.407 1.00 0.00 C ATOM 243 C TRP A 18 -0.276 7.486 3.007 1.00 0.00 C ATOM 244 O TRP A 18 0.693 6.997 2.436 1.00 0.00 O ATOM 245 CB TRP A 18 -2.312 8.681 2.089 1.00 0.00 C ATOM 246 CG TRP A 18 -3.441 8.501 1.126 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.769 8.656 1.375 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.335 8.067 -0.228 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.495 8.365 0.247 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.632 8.000 -0.751 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.260 7.738 -1.045 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.886 7.614 -2.062 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.509 7.350 -2.345 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.815 7.293 -2.843 1.00 0.00 C ATOM 0 H TRP A 18 -2.777 5.642 2.875 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.522 6.813 1.462 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.680 9.139 3.007 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.572 9.361 1.667 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.190 8.963 2.321 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.511 8.413 0.166 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.249 7.785 -0.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.894 7.570 -2.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.683 7.086 -2.988 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.978 6.989 -3.866 1.00 0.00 H new ATOM 265 N GLY A 19 -0.170 8.117 4.164 1.00 0.00 N ATOM 266 CA GLY A 19 1.134 8.243 4.781 1.00 0.00 C ATOM 267 C GLY A 19 1.775 6.879 4.970 1.00 0.00 C ATOM 268 O GLY A 19 2.996 6.738 4.913 1.00 0.00 O ATOM 0 H GLY A 19 -0.944 8.536 4.679 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.776 8.869 4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.038 8.742 5.745 1.00 0.00 H new ATOM 272 N GLU A 20 0.927 5.865 5.165 1.00 0.00 N ATOM 273 CA GLU A 20 1.388 4.490 5.326 1.00 0.00 C ATOM 274 C GLU A 20 1.800 3.930 3.972 1.00 0.00 C ATOM 275 O GLU A 20 2.854 3.307 3.833 1.00 0.00 O ATOM 276 CB GLU A 20 0.288 3.618 5.942 1.00 0.00 C ATOM 277 CG GLU A 20 0.598 3.165 7.359 1.00 0.00 C ATOM 278 CD GLU A 20 1.459 1.915 7.395 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.762 1.369 6.312 1.00 0.00 O ATOM 280 OE2 GLU A 20 1.832 1.483 8.507 1.00 0.00 O ATOM 0 H GLU A 20 -0.086 5.975 5.215 1.00 0.00 H new ATOM 0 HA GLU A 20 2.246 4.484 5.999 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.649 4.175 5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.136 2.741 5.313 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.108 3.969 7.891 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.336 2.975 7.888 1.00 0.00 H new ATOM 287 N ALA A 21 0.967 4.191 2.969 1.00 0.00 N ATOM 288 CA ALA A 21 1.239 3.749 1.613 1.00 0.00 C ATOM 289 C ALA A 21 2.407 4.533 1.047 1.00 0.00 C ATOM 290 O ALA A 21 3.290 3.983 0.392 1.00 0.00 O ATOM 291 CB ALA A 21 0.021 3.978 0.751 1.00 0.00 C ATOM 0 H ALA A 21 0.095 4.709 3.075 1.00 0.00 H new ATOM 0 HA ALA A 21 1.483 2.687 1.624 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.227 3.646 -0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.821 3.414 1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.225 5.040 0.743 1.00 0.00 H new ATOM 297 N PHE A 22 2.412 5.824 1.342 1.00 0.00 N ATOM 298 CA PHE A 22 3.465 6.718 0.899 1.00 0.00 C ATOM 299 C PHE A 22 4.789 6.232 1.447 1.00 0.00 C ATOM 300 O PHE A 22 5.811 6.254 0.768 1.00 0.00 O ATOM 301 CB PHE A 22 3.177 8.126 1.410 1.00 0.00 C ATOM 302 CG PHE A 22 4.270 9.106 1.132 1.00 0.00 C ATOM 303 CD1 PHE A 22 4.669 9.365 -0.162 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.890 9.770 2.169 1.00 0.00 C ATOM 305 CE1 PHE A 22 5.669 10.275 -0.421 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.895 10.682 1.920 1.00 0.00 C ATOM 307 CZ PHE A 22 6.284 10.936 0.620 1.00 0.00 C ATOM 0 H PHE A 22 1.686 6.279 1.895 1.00 0.00 H new ATOM 0 HA PHE A 22 3.508 6.734 -0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.255 8.486 0.954 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.005 8.084 2.486 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.192 8.848 -0.982 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.586 9.574 3.187 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.971 10.471 -1.439 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.376 11.196 2.739 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.068 11.651 0.419 1.00 0.00 H new ATOM 317 N SER A 23 4.743 5.787 2.690 1.00 0.00 N ATOM 318 CA SER A 23 5.925 5.259 3.356 1.00 0.00 C ATOM 319 C SER A 23 6.309 3.917 2.736 1.00 0.00 C ATOM 320 O SER A 23 7.476 3.537 2.723 1.00 0.00 O ATOM 321 CB SER A 23 5.674 5.101 4.858 1.00 0.00 C ATOM 322 OG SER A 23 5.403 6.353 5.465 1.00 0.00 O ATOM 0 H SER A 23 3.898 5.780 3.262 1.00 0.00 H new ATOM 0 HA SER A 23 6.747 5.962 3.222 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.834 4.425 5.020 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.545 4.646 5.329 1.00 0.00 H new ATOM 0 HG SER A 23 4.461 6.390 5.732 1.00 0.00 H new ATOM 328 N ALA A 24 5.308 3.214 2.209 1.00 0.00 N ATOM 329 CA ALA A 24 5.528 1.923 1.570 1.00 0.00 C ATOM 330 C ALA A 24 6.135 2.114 0.189 1.00 0.00 C ATOM 331 O ALA A 24 7.171 1.537 -0.138 1.00 0.00 O ATOM 332 CB ALA A 24 4.215 1.170 1.461 1.00 0.00 C ATOM 0 H ALA A 24 4.335 3.520 2.213 1.00 0.00 H new ATOM 0 HA ALA A 24 6.222 1.343 2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.387 0.206 0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.802 1.012 2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.511 1.751 0.865 1.00 0.00 H new ATOM 338 N GLY A 25 5.474 2.935 -0.615 1.00 0.00 N ATOM 339 CA GLY A 25 5.948 3.205 -1.959 1.00 0.00 C ATOM 340 C GLY A 25 7.338 3.810 -1.969 1.00 0.00 C ATOM 341 O GLY A 25 8.166 3.444 -2.796 1.00 0.00 O ATOM 0 H GLY A 25 4.614 3.421 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.954 2.278 -2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.255 3.884 -2.457 1.00 0.00 H new ATOM 345 N VAL A 26 7.590 4.751 -1.060 1.00 0.00 N ATOM 346 CA VAL A 26 8.895 5.406 -0.984 1.00 0.00 C ATOM 347 C VAL A 26 9.991 4.425 -0.600 1.00 0.00 C ATOM 348 O VAL A 26 11.075 4.455 -1.169 1.00 0.00 O ATOM 349 CB VAL A 26 8.890 6.565 0.030 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.286 7.143 0.201 1.00 0.00 C ATOM 351 CG2 VAL A 26 7.926 7.639 -0.415 1.00 0.00 C ATOM 0 H VAL A 26 6.912 5.075 -0.370 1.00 0.00 H new ATOM 0 HA VAL A 26 9.098 5.801 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 26 8.565 6.176 0.995 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.256 7.960 0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 26 10.960 6.366 0.561 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.644 7.518 -0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.930 8.454 0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.229 8.019 -1.391 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.922 7.221 -0.485 1.00 0.00 H new ATOM 361 N HIS A 27 9.718 3.546 0.349 1.00 0.00 N ATOM 362 CA HIS A 27 10.723 2.577 0.756 1.00 0.00 C ATOM 363 C HIS A 27 11.098 1.711 -0.437 1.00 0.00 C ATOM 364 O HIS A 27 12.266 1.430 -0.675 1.00 0.00 O ATOM 365 CB HIS A 27 10.206 1.712 1.906 1.00 0.00 C ATOM 366 CG HIS A 27 9.977 2.483 3.162 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.888 3.856 3.184 1.00 0.00 N ATOM 368 CD2 HIS A 27 9.808 2.075 4.441 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.672 4.261 4.416 1.00 0.00 C ATOM 370 NE2 HIS A 27 9.619 3.200 5.203 1.00 0.00 N ATOM 0 H HIS A 27 8.828 3.482 0.844 1.00 0.00 H new ATOM 0 HA HIS A 27 11.608 3.107 1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.273 1.236 1.604 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.922 0.914 2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.820 1.055 4.796 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.557 5.287 4.732 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.463 3.215 6.211 1.00 0.00 H new ATOM 379 N ARG A 28 10.085 1.312 -1.191 1.00 0.00 N ATOM 380 CA ARG A 28 10.282 0.494 -2.380 1.00 0.00 C ATOM 381 C ARG A 28 10.897 1.305 -3.524 1.00 0.00 C ATOM 382 O ARG A 28 11.816 0.840 -4.196 1.00 0.00 O ATOM 383 CB ARG A 28 8.941 -0.110 -2.816 1.00 0.00 C ATOM 384 CG ARG A 28 8.961 -0.739 -4.201 1.00 0.00 C ATOM 385 CD ARG A 28 8.445 -2.171 -4.176 1.00 0.00 C ATOM 386 NE ARG A 28 9.238 -3.025 -3.294 1.00 0.00 N ATOM 387 CZ ARG A 28 8.881 -3.359 -2.053 1.00 0.00 C ATOM 388 NH1 ARG A 28 7.743 -2.915 -1.533 1.00 0.00 N ATOM 389 NH2 ARG A 28 9.671 -4.142 -1.329 1.00 0.00 N ATOM 0 H ARG A 28 9.110 1.543 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 28 10.979 -0.306 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.643 -0.866 -2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.180 0.670 -2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.350 -0.144 -4.880 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.978 -0.725 -4.592 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.406 -2.176 -3.847 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.461 -2.580 -5.186 1.00 0.00 H new ATOM 0 HE ARG A 28 10.122 -3.389 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.132 -2.312 -2.084 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.480 -3.177 -0.583 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.547 -4.486 -1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.402 -4.400 -0.380 1.00 0.00 H new ATOM 403 N LEU A 29 10.377 2.511 -3.749 1.00 0.00 N ATOM 404 CA LEU A 29 10.870 3.366 -4.824 1.00 0.00 C ATOM 405 C LEU A 29 12.259 3.908 -4.512 1.00 0.00 C ATOM 406 O LEU A 29 13.155 3.882 -5.355 1.00 0.00 O ATOM 407 CB LEU A 29 9.868 4.497 -5.117 1.00 0.00 C ATOM 408 CG LEU A 29 10.106 5.837 -4.407 1.00 0.00 C ATOM 409 CD1 LEU A 29 11.090 6.694 -5.191 1.00 0.00 C ATOM 410 CD2 LEU A 29 8.787 6.578 -4.230 1.00 0.00 C ATOM 0 H LEU A 29 9.617 2.916 -3.202 1.00 0.00 H new ATOM 0 HA LEU A 29 10.962 2.760 -5.725 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.866 4.678 -6.192 1.00 0.00 H new ATOM 0 HB3 LEU A 29 8.871 4.145 -4.851 1.00 0.00 H new ATOM 0 HG LEU A 29 10.533 5.636 -3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.245 7.639 -4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.041 6.168 -5.279 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.690 6.889 -6.186 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.968 7.527 -3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.341 6.766 -5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.107 5.972 -3.631 1.00 0.00 H new ATOM 422 N ALA A 30 12.427 4.393 -3.294 1.00 0.00 N ATOM 423 CA ALA A 30 13.696 4.943 -2.851 1.00 0.00 C ATOM 424 C ALA A 30 14.679 3.840 -2.468 1.00 0.00 C ATOM 425 O ALA A 30 15.581 3.507 -3.236 1.00 0.00 O ATOM 426 CB ALA A 30 13.466 5.899 -1.690 1.00 0.00 C ATOM 0 H ALA A 30 11.692 4.417 -2.588 1.00 0.00 H new ATOM 0 HA ALA A 30 14.141 5.495 -3.679 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.421 6.309 -1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.814 6.711 -2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.998 5.363 -0.864 1.00 0.00 H new ATOM 432 N ASN A 31 14.501 3.278 -1.269 1.00 0.00 N ATOM 433 CA ASN A 31 15.377 2.214 -0.773 1.00 0.00 C ATOM 434 C ASN A 31 16.844 2.546 -1.054 1.00 0.00 C ATOM 435 O ASN A 31 17.481 1.936 -1.913 1.00 0.00 O ATOM 436 CB ASN A 31 14.991 0.860 -1.398 1.00 0.00 C ATOM 437 CG ASN A 31 16.070 -0.197 -1.245 1.00 0.00 C ATOM 438 OD1 ASN A 31 16.946 -0.089 -0.387 1.00 0.00 O ATOM 439 ND2 ASN A 31 16.006 -1.231 -2.077 1.00 0.00 N ATOM 0 H ASN A 31 13.757 3.543 -0.623 1.00 0.00 H new ATOM 0 HA ASN A 31 15.249 2.139 0.307 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.072 0.502 -0.934 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.779 1.003 -2.458 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.701 -1.976 -2.019 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.262 -1.280 -2.773 1.00 0.00 H new ATOM 446 N GLY A 32 17.373 3.523 -0.323 1.00 0.00 N ATOM 447 CA GLY A 32 18.756 3.920 -0.509 1.00 0.00 C ATOM 448 C GLY A 32 18.981 5.395 -0.238 1.00 0.00 C ATOM 449 O GLY A 32 19.463 5.769 0.832 1.00 0.00 O ATOM 0 H GLY A 32 16.869 4.046 0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 32 19.391 3.332 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 32 19.062 3.691 -1.530 1.00 0.00 H new ATOM 453 N GLY A 33 18.638 6.236 -1.209 1.00 0.00 N ATOM 454 CA GLY A 33 18.822 7.667 -1.048 1.00 0.00 C ATOM 455 C GLY A 33 20.284 8.042 -0.903 1.00 0.00 C ATOM 456 O GLY A 33 20.666 8.727 0.046 1.00 0.00 O ATOM 0 H GLY A 33 18.237 5.953 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 33 18.399 8.185 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 33 18.273 8.006 -0.170 1.00 0.00 H new ATOM 460 N ASN A 34 21.103 7.584 -1.845 1.00 0.00 N ATOM 461 CA ASN A 34 22.534 7.867 -1.827 1.00 0.00 C ATOM 462 C ASN A 34 23.092 7.896 -3.245 1.00 0.00 C ATOM 463 O ASN A 34 23.480 6.863 -3.791 1.00 0.00 O ATOM 464 CB ASN A 34 23.272 6.815 -0.996 1.00 0.00 C ATOM 465 CG ASN A 34 23.182 7.087 0.492 1.00 0.00 C ATOM 466 OD1 ASN A 34 22.713 6.247 1.261 1.00 0.00 O ATOM 467 ND2 ASN A 34 23.631 8.267 0.907 1.00 0.00 N ATOM 0 H ASN A 34 20.798 7.013 -2.633 1.00 0.00 H new ATOM 0 HA ASN A 34 22.685 8.846 -1.373 1.00 0.00 H new ATOM 0 HB2 ASN A 34 22.855 5.830 -1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 34 24.320 6.789 -1.295 1.00 0.00 H new ATOM 0 HD21 ASN A 34 23.595 8.507 1.898 1.00 0.00 H new ATOM 0 HD22 ASN A 34 24.012 8.933 0.235 1.00 0.00 H new ATOM 474 N GLY A 35 23.122 9.084 -3.838 1.00 0.00 N ATOM 475 CA GLY A 35 23.628 9.227 -5.192 1.00 0.00 C ATOM 476 C GLY A 35 22.522 9.119 -6.225 1.00 0.00 C ATOM 477 O GLY A 35 21.853 8.091 -6.318 1.00 0.00 O ATOM 0 H GLY A 35 22.805 9.952 -3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 35 24.126 10.191 -5.293 1.00 0.00 H new ATOM 0 HA3 GLY A 35 24.378 8.459 -5.382 1.00 0.00 H new ATOM 481 N PHE A 36 22.324 10.185 -6.994 1.00 0.00 N ATOM 482 CA PHE A 36 21.285 10.207 -8.022 1.00 0.00 C ATOM 483 C PHE A 36 21.548 11.322 -9.030 1.00 0.00 C ATOM 484 O PHE A 36 20.615 11.922 -9.565 1.00 0.00 O ATOM 485 CB PHE A 36 19.905 10.393 -7.379 1.00 0.00 C ATOM 486 CG PHE A 36 19.130 9.113 -7.244 1.00 0.00 C ATOM 487 CD1 PHE A 36 18.466 8.572 -8.333 1.00 0.00 C ATOM 488 CD2 PHE A 36 19.069 8.447 -6.030 1.00 0.00 C ATOM 489 CE1 PHE A 36 17.756 7.392 -8.214 1.00 0.00 C ATOM 490 CE2 PHE A 36 18.362 7.268 -5.905 1.00 0.00 C ATOM 491 CZ PHE A 36 17.704 6.740 -6.998 1.00 0.00 C ATOM 0 H PHE A 36 22.868 11.045 -6.926 1.00 0.00 H new ATOM 0 HA PHE A 36 21.304 9.253 -8.549 1.00 0.00 H new ATOM 0 HB2 PHE A 36 20.030 10.839 -6.392 1.00 0.00 H new ATOM 0 HB3 PHE A 36 19.326 11.098 -7.976 1.00 0.00 H new ATOM 0 HD1 PHE A 36 18.504 9.078 -9.286 1.00 0.00 H new ATOM 0 HD2 PHE A 36 19.581 8.856 -5.171 1.00 0.00 H new ATOM 0 HE1 PHE A 36 17.243 6.981 -9.071 1.00 0.00 H new ATOM 0 HE2 PHE A 36 18.324 6.759 -4.953 1.00 0.00 H new ATOM 0 HZ PHE A 36 17.149 5.818 -6.902 1.00 0.00 H new ATOM 501 N TRP A 37 22.824 11.592 -9.287 1.00 0.00 N ATOM 502 CA TRP A 37 23.216 12.631 -10.233 1.00 0.00 C ATOM 503 C TRP A 37 22.804 14.010 -9.727 1.00 0.00 C ATOM 504 O TRP A 37 23.681 14.735 -9.211 1.00 0.00 O ATOM 505 CB TRP A 37 22.593 12.368 -11.606 1.00 0.00 C ATOM 506 CG TRP A 37 23.531 11.696 -12.561 1.00 0.00 C ATOM 507 CD1 TRP A 37 24.233 10.545 -12.347 1.00 0.00 C ATOM 508 CD2 TRP A 37 23.874 12.135 -13.882 1.00 0.00 C ATOM 509 NE1 TRP A 37 24.990 10.241 -13.452 1.00 0.00 N ATOM 510 CE2 TRP A 37 24.788 11.202 -14.406 1.00 0.00 C ATOM 511 CE3 TRP A 37 23.498 13.226 -14.669 1.00 0.00 C ATOM 512 CZ2 TRP A 37 25.329 11.327 -15.684 1.00 0.00 C ATOM 513 CZ3 TRP A 37 24.035 13.350 -15.937 1.00 0.00 C ATOM 514 CH2 TRP A 37 24.942 12.405 -16.433 1.00 0.00 C ATOM 515 OXT TRP A 37 21.610 14.355 -9.853 1.00 0.00 O ATOM 0 H TRP A 37 23.607 11.104 -8.852 1.00 0.00 H new ATOM 0 HA TRP A 37 24.302 12.608 -10.328 1.00 0.00 H new ATOM 0 HB2 TRP A 37 21.705 11.748 -11.482 1.00 0.00 H new ATOM 0 HB3 TRP A 37 22.264 13.314 -12.036 1.00 0.00 H new ATOM 0 HD1 TRP A 37 24.198 9.959 -11.441 1.00 0.00 H new ATOM 0 HE1 TRP A 37 25.603 9.431 -13.546 1.00 0.00 H new ATOM 0 HE3 TRP A 37 22.800 13.960 -14.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 26.028 10.600 -16.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 23.751 14.189 -16.555 1.00 0.00 H new ATOM 0 HH2 TRP A 37 25.344 12.530 -17.427 1.00 0.00 H new TER 526 TRP A 37