USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 252 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 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.144 K(o=-0.14,f=-2.4) USER MOD Set 2.1: A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 10 THR OG1 : rot 180:sc= -0.544 USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0325) 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 F(o=-0.99,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.65 K(o=-1.7,f=-3.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -58:sc= 1.19 USER MOD Single : A 15 SER OG : rot 57:sc= 0.533 USER MOD Single : A 17 ASN :FLIP amide:sc= 0.634 F(o=0,f=0.63) USER MOD Single : A 31 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.15) USER MOD Single : A 34 ASN : amide:sc= -0.471 X(o=-0.47,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.409 2.532 -13.188 1.00 0.00 N ATOM 2 CA LYS A 1 8.481 3.265 -11.927 1.00 0.00 C ATOM 3 C LYS A 1 7.411 2.801 -10.968 1.00 0.00 C ATOM 4 O LYS A 1 6.216 2.788 -11.279 1.00 0.00 O ATOM 5 CB LYS A 1 8.355 4.788 -12.208 1.00 0.00 C ATOM 6 CG LYS A 1 8.851 5.677 -11.041 1.00 0.00 C ATOM 7 CD LYS A 1 9.583 4.928 -9.923 1.00 0.00 C ATOM 8 CE LYS A 1 9.433 5.707 -8.610 1.00 0.00 C ATOM 9 NZ LYS A 1 10.187 6.970 -8.700 1.00 0.00 N ATOM 0 H1 LYS A 1 9.155 2.870 -13.829 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.542 1.516 -13.007 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.479 2.687 -13.627 1.00 0.00 H new ATOM 0 HA LYS A 1 9.445 3.069 -11.457 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.923 5.031 -13.106 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.312 5.025 -12.417 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.517 6.440 -11.443 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.995 6.196 -10.610 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.173 3.924 -9.813 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.638 4.816 -10.174 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.381 5.912 -8.415 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.801 5.110 -7.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.185 7.442 -7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.167 6.770 -8.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.742 7.591 -9.406 1.00 0.00 H new ATOM 25 N TYR A 2 7.829 2.399 -9.782 1.00 0.00 N ATOM 26 CA TYR A 2 6.910 1.905 -8.761 1.00 0.00 C ATOM 27 C TYR A 2 6.602 2.976 -7.742 1.00 0.00 C ATOM 28 O TYR A 2 7.409 3.294 -6.863 1.00 0.00 O ATOM 29 CB TYR A 2 7.521 0.687 -8.008 1.00 0.00 C ATOM 30 CG TYR A 2 6.611 -0.039 -7.011 1.00 0.00 C ATOM 31 CD1 TYR A 2 6.349 0.511 -5.753 1.00 0.00 C ATOM 32 CD2 TYR A 2 6.043 -1.269 -7.358 1.00 0.00 C ATOM 33 CE1 TYR A 2 5.532 -0.167 -4.851 1.00 0.00 C ATOM 34 CE2 TYR A 2 5.227 -1.944 -6.455 1.00 0.00 C ATOM 35 CZ TYR A 2 4.972 -1.392 -5.202 1.00 0.00 C ATOM 36 OH TYR A 2 4.170 -2.052 -4.315 1.00 0.00 O ATOM 0 H TYR A 2 8.808 2.404 -9.496 1.00 0.00 H new ATOM 0 HA TYR A 2 5.995 1.608 -9.274 1.00 0.00 H new ATOM 0 HB2 TYR A 2 7.857 -0.037 -8.750 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.407 1.029 -7.472 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.780 1.463 -5.480 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.238 -1.697 -8.330 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.333 0.258 -3.878 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.792 -2.895 -6.726 1.00 0.00 H new ATOM 0 HH TYR A 2 3.860 -2.891 -4.716 1.00 0.00 H new ATOM 46 N TYR A 3 5.418 3.553 -7.845 1.00 0.00 N ATOM 47 CA TYR A 3 5.005 4.634 -6.953 1.00 0.00 C ATOM 48 C TYR A 3 4.574 4.092 -5.611 1.00 0.00 C ATOM 49 O TYR A 3 4.547 2.881 -5.374 1.00 0.00 O ATOM 50 CB TYR A 3 3.811 5.429 -7.558 1.00 0.00 C ATOM 51 CG TYR A 3 4.088 6.230 -8.836 1.00 0.00 C ATOM 52 CD1 TYR A 3 4.978 7.308 -8.802 1.00 0.00 C ATOM 53 CD2 TYR A 3 3.462 5.891 -10.039 1.00 0.00 C ATOM 54 CE1 TYR A 3 5.225 8.049 -9.954 1.00 0.00 C ATOM 55 CE2 TYR A 3 3.706 6.639 -11.189 1.00 0.00 C ATOM 56 CZ TYR A 3 4.587 7.715 -11.145 1.00 0.00 C ATOM 57 OH TYR A 3 4.827 8.444 -12.276 1.00 0.00 O ATOM 0 H TYR A 3 4.718 3.293 -8.540 1.00 0.00 H new ATOM 0 HA TYR A 3 5.866 5.292 -6.830 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.006 4.725 -7.767 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.443 6.119 -6.798 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.475 7.566 -7.879 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.788 5.048 -10.077 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.911 8.882 -9.924 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.211 6.384 -12.114 1.00 0.00 H new ATOM 0 HH TYR A 3 4.303 8.078 -13.019 1.00 0.00 H new ATOM 67 N GLY A 4 4.220 4.988 -4.709 1.00 0.00 N ATOM 68 CA GLY A 4 3.891 4.618 -3.336 1.00 0.00 C ATOM 69 C GLY A 4 2.451 4.180 -3.210 1.00 0.00 C ATOM 70 O GLY A 4 1.602 4.464 -4.059 1.00 0.00 O ATOM 0 H GLY A 4 4.151 5.987 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.547 3.812 -3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.073 5.466 -2.676 1.00 0.00 H new ATOM 74 N ASN A 5 2.158 3.475 -2.131 1.00 0.00 N ATOM 75 CA ASN A 5 0.796 3.049 -1.823 1.00 0.00 C ATOM 76 C ASN A 5 0.271 2.099 -2.874 1.00 0.00 C ATOM 77 O ASN A 5 -0.847 2.236 -3.379 1.00 0.00 O ATOM 78 CB ASN A 5 -0.126 4.297 -1.698 1.00 0.00 C ATOM 79 CG ASN A 5 -1.423 4.118 -0.899 1.00 0.00 C ATOM 80 OD1 ASN A 5 -1.867 2.909 -0.688 1.00 0.00 O flip ATOM 81 ND2 ASN A 5 -2.050 5.066 -0.448 1.00 0.00 N flip ATOM 0 H ASN A 5 2.852 3.181 -1.444 1.00 0.00 H new ATOM 0 HA ASN A 5 0.804 2.515 -0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.449 5.100 -1.238 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.388 4.628 -2.703 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.717 6.018 -0.603 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.906 4.905 0.084 1.00 0.00 H new ATOM 88 N GLY A 6 1.079 1.113 -3.216 1.00 0.00 N ATOM 89 CA GLY A 6 0.666 0.049 -4.126 1.00 0.00 C ATOM 90 C GLY A 6 0.126 0.591 -5.427 1.00 0.00 C ATOM 91 O GLY A 6 -0.975 0.245 -5.870 1.00 0.00 O ATOM 0 H GLY A 6 2.036 1.023 -2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.516 -0.603 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.097 -0.563 -3.645 1.00 0.00 H new ATOM 95 N VAL A 7 0.896 1.447 -6.071 1.00 0.00 N ATOM 96 CA VAL A 7 0.555 1.956 -7.398 1.00 0.00 C ATOM 97 C VAL A 7 1.619 1.585 -8.403 1.00 0.00 C ATOM 98 O VAL A 7 2.816 1.535 -8.097 1.00 0.00 O ATOM 99 CB VAL A 7 0.355 3.522 -7.332 1.00 0.00 C ATOM 100 CG1 VAL A 7 0.461 4.228 -8.705 1.00 0.00 C ATOM 101 CG2 VAL A 7 -0.983 4.020 -6.718 1.00 0.00 C ATOM 0 H VAL A 7 1.772 1.811 -5.697 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.379 1.499 -7.725 1.00 0.00 H new ATOM 0 HB VAL A 7 1.180 3.788 -6.671 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.312 5.300 -8.575 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.448 4.048 -9.132 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.302 3.834 -9.376 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.004 5.110 -6.727 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.818 3.636 -7.305 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.067 3.664 -5.691 1.00 0.00 H new ATOM 111 N HIS A 8 1.201 1.304 -9.623 1.00 0.00 N ATOM 112 CA HIS A 8 2.114 0.816 -10.654 1.00 0.00 C ATOM 113 C HIS A 8 1.860 1.490 -11.981 1.00 0.00 C ATOM 114 O HIS A 8 1.012 1.074 -12.776 1.00 0.00 O ATOM 115 CB HIS A 8 1.862 -0.698 -10.767 1.00 0.00 C ATOM 116 CG HIS A 8 1.720 -1.350 -9.422 1.00 0.00 C ATOM 117 ND1 HIS A 8 0.637 -1.207 -8.558 1.00 0.00 N ATOM 118 CD2 HIS A 8 2.690 -2.185 -8.887 1.00 0.00 C ATOM 119 CE1 HIS A 8 1.050 -1.987 -7.541 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.256 -2.606 -7.657 1.00 0.00 N ATOM 0 H HIS A 8 0.234 1.404 -9.930 1.00 0.00 H new ATOM 0 HA HIS A 8 3.148 1.036 -10.388 1.00 0.00 H new ATOM 0 HB2 HIS A 8 0.958 -0.872 -11.351 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.686 -1.162 -11.309 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.624 -2.456 -9.357 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.441 -2.117 -6.658 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.721 -3.227 -6.995 1.00 0.00 H new ATOM 129 N CYS A 9 2.608 2.545 -12.244 1.00 0.00 N ATOM 130 CA CYS A 9 2.564 3.231 -13.532 1.00 0.00 C ATOM 131 C CYS A 9 3.586 2.654 -14.484 1.00 0.00 C ATOM 132 O CYS A 9 4.582 2.045 -14.085 1.00 0.00 O ATOM 133 CB CYS A 9 2.764 4.740 -13.291 1.00 0.00 C ATOM 134 SG CYS A 9 1.185 5.549 -12.949 1.00 0.00 S ATOM 0 H CYS A 9 3.263 2.953 -11.577 1.00 0.00 H new ATOM 0 HA CYS A 9 1.594 3.083 -14.006 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.445 4.892 -12.453 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.229 5.194 -14.166 1.00 0.00 H new ATOM 139 N THR A 10 3.338 2.835 -15.769 1.00 0.00 N ATOM 140 CA THR A 10 4.175 2.240 -16.807 1.00 0.00 C ATOM 141 C THR A 10 4.023 0.738 -16.822 1.00 0.00 C ATOM 142 O THR A 10 3.703 0.105 -15.810 1.00 0.00 O ATOM 143 CB THR A 10 5.673 2.649 -16.610 1.00 0.00 C ATOM 144 OG1 THR A 10 5.780 3.784 -15.760 1.00 0.00 O ATOM 145 CG2 THR A 10 6.441 3.059 -17.887 1.00 0.00 C ATOM 0 H THR A 10 2.561 3.392 -16.124 1.00 0.00 H new ATOM 0 HA THR A 10 3.844 2.621 -17.773 1.00 0.00 H new ATOM 0 HB THR A 10 6.111 1.736 -16.207 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.724 4.022 -15.649 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.467 3.321 -17.627 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.447 2.227 -18.591 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.952 3.919 -18.345 1.00 0.00 H new ATOM 153 N LYS A 11 4.261 0.136 -17.973 1.00 0.00 N ATOM 154 CA LYS A 11 4.030 -1.295 -18.152 1.00 0.00 C ATOM 155 C LYS A 11 2.567 -1.625 -17.960 1.00 0.00 C ATOM 156 O LYS A 11 2.097 -1.897 -16.855 1.00 0.00 O ATOM 157 CB LYS A 11 4.924 -2.092 -17.163 1.00 0.00 C ATOM 158 CG LYS A 11 5.585 -3.340 -17.802 1.00 0.00 C ATOM 159 CD LYS A 11 5.532 -4.611 -16.950 1.00 0.00 C ATOM 160 CE LYS A 11 5.821 -4.252 -15.486 1.00 0.00 C ATOM 161 NZ LYS A 11 6.246 -5.462 -14.760 1.00 0.00 N ATOM 0 H LYS A 11 4.615 0.613 -18.802 1.00 0.00 H new ATOM 0 HA LYS A 11 4.298 -1.580 -19.169 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.703 -1.434 -16.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.321 -2.405 -16.311 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.099 -3.541 -18.757 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.628 -3.109 -18.018 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.551 -5.079 -17.035 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.263 -5.335 -17.310 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.599 -3.491 -15.434 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.930 -3.830 -15.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.442 -5.220 -13.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.489 -6.174 -14.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.107 -5.846 -15.199 1.00 0.00 H new ATOM 175 N SER A 12 1.825 -1.580 -19.049 1.00 0.00 N ATOM 176 CA SER A 12 0.375 -1.752 -19.073 1.00 0.00 C ATOM 177 C SER A 12 -0.360 -0.501 -18.657 1.00 0.00 C ATOM 178 O SER A 12 -1.605 -0.487 -18.607 1.00 0.00 O ATOM 179 CB SER A 12 -0.091 -2.980 -18.230 1.00 0.00 C ATOM 180 OG SER A 12 -0.353 -2.726 -16.851 1.00 0.00 O ATOM 0 H SER A 12 2.222 -1.418 -19.974 1.00 0.00 H new ATOM 0 HA SER A 12 0.116 -1.952 -20.113 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.996 -3.385 -18.683 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.673 -3.754 -18.298 1.00 0.00 H new ATOM 0 HG SER A 12 0.453 -2.366 -16.426 1.00 0.00 H new ATOM 186 N GLY A 13 0.343 0.568 -18.339 1.00 0.00 N ATOM 187 CA GLY A 13 -0.289 1.854 -18.052 1.00 0.00 C ATOM 188 C GLY A 13 -0.530 2.035 -16.573 1.00 0.00 C ATOM 189 O GLY A 13 -0.345 1.124 -15.761 1.00 0.00 O ATOM 0 H GLY A 13 1.361 0.577 -18.271 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.344 2.662 -18.420 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.236 1.922 -18.587 1.00 0.00 H new ATOM 193 N CYS A 14 -0.961 3.227 -16.203 1.00 0.00 N ATOM 194 CA CYS A 14 -1.180 3.578 -14.802 1.00 0.00 C ATOM 195 C CYS A 14 -2.401 2.880 -14.254 1.00 0.00 C ATOM 196 O CYS A 14 -3.463 2.837 -14.887 1.00 0.00 O ATOM 197 CB CYS A 14 -1.280 5.112 -14.691 1.00 0.00 C ATOM 198 SG CYS A 14 0.358 5.870 -14.787 1.00 0.00 S ATOM 0 H CYS A 14 -1.170 3.980 -16.858 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.341 3.239 -14.195 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.912 5.499 -15.490 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.756 5.383 -13.749 1.00 0.00 H new ATOM 203 N SER A 15 -2.281 2.331 -13.060 1.00 0.00 N ATOM 204 CA SER A 15 -3.382 1.597 -12.439 1.00 0.00 C ATOM 205 C SER A 15 -3.000 1.096 -11.066 1.00 0.00 C ATOM 206 O SER A 15 -1.894 0.600 -10.834 1.00 0.00 O ATOM 207 CB SER A 15 -3.857 0.442 -13.356 1.00 0.00 C ATOM 208 OG SER A 15 -5.078 0.742 -14.041 1.00 0.00 O ATOM 0 H SER A 15 -1.433 2.376 -12.495 1.00 0.00 H new ATOM 0 HA SER A 15 -4.218 2.284 -12.310 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.080 0.223 -14.088 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.994 -0.458 -12.757 1.00 0.00 H new ATOM 0 HG SER A 15 -4.969 1.568 -14.557 1.00 0.00 H new ATOM 214 N VAL A 16 -3.925 1.214 -10.132 1.00 0.00 N ATOM 215 CA VAL A 16 -3.671 0.864 -8.737 1.00 0.00 C ATOM 216 C VAL A 16 -4.155 -0.533 -8.434 1.00 0.00 C ATOM 217 O VAL A 16 -5.251 -0.945 -8.828 1.00 0.00 O ATOM 218 CB VAL A 16 -4.366 1.919 -7.786 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.247 1.580 -6.281 1.00 0.00 C ATOM 220 CG2 VAL A 16 -3.880 3.389 -7.916 1.00 0.00 C ATOM 0 H VAL A 16 -4.870 1.553 -10.312 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.596 0.886 -8.561 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.393 1.845 -8.142 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.748 2.350 -5.694 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.714 0.614 -6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.195 1.537 -6.000 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.429 4.017 -7.215 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.814 3.441 -7.692 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.055 3.742 -8.932 1.00 0.00 H new ATOM 230 N ASN A 17 -3.341 -1.290 -7.723 1.00 0.00 N ATOM 231 CA ASN A 17 -3.686 -2.668 -7.369 1.00 0.00 C ATOM 232 C ASN A 17 -4.856 -2.757 -6.410 1.00 0.00 C ATOM 233 O ASN A 17 -5.513 -3.800 -6.308 1.00 0.00 O ATOM 234 CB ASN A 17 -2.434 -3.365 -6.758 1.00 0.00 C ATOM 235 CG ASN A 17 -2.350 -4.888 -6.901 1.00 0.00 C ATOM 236 OD1 ASN A 17 -1.174 -5.447 -6.995 1.00 0.00 O flip ATOM 237 ND2 ASN A 17 -3.345 -5.598 -6.925 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.433 -0.980 -7.375 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.998 -3.175 -8.282 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.546 -2.932 -7.218 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.394 -3.121 -5.696 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.272 -5.179 -6.853 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.248 -6.609 -7.017 1.00 0.00 H new ATOM 244 N TRP A 18 -5.161 -1.674 -5.728 1.00 0.00 N ATOM 245 CA TRP A 18 -6.154 -1.610 -4.657 1.00 0.00 C ATOM 246 C TRP A 18 -6.343 -2.930 -3.951 1.00 0.00 C ATOM 247 O TRP A 18 -7.460 -3.370 -3.666 1.00 0.00 O ATOM 248 CB TRP A 18 -7.502 -1.127 -5.271 1.00 0.00 C ATOM 249 CG TRP A 18 -7.531 0.386 -5.539 1.00 0.00 C ATOM 250 CD1 TRP A 18 -7.437 1.002 -6.803 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.567 1.410 -4.617 1.00 0.00 C ATOM 252 NE1 TRP A 18 -7.436 2.407 -6.694 1.00 0.00 N ATOM 253 CE2 TRP A 18 -7.519 2.635 -5.329 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.588 1.399 -3.198 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.576 3.859 -4.627 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -7.674 2.619 -2.529 1.00 0.00 C ATOM 257 CH2 TRP A 18 -7.675 3.833 -3.233 1.00 0.00 C ATOM 0 H TRP A 18 -4.712 -0.776 -5.905 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.797 -0.911 -3.901 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.681 -1.659 -6.205 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.317 -1.386 -4.595 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -7.374 0.465 -7.738 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.386 3.096 -7.445 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.539 0.469 -2.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.544 4.799 -5.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.741 2.630 -1.451 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.754 4.763 -2.689 1.00 0.00 H new ATOM 268 N GLY A 19 -5.237 -3.582 -3.646 1.00 0.00 N ATOM 269 CA GLY A 19 -5.233 -4.812 -2.856 1.00 0.00 C ATOM 270 C GLY A 19 -3.941 -4.908 -2.066 1.00 0.00 C ATOM 271 O GLY A 19 -3.926 -5.114 -0.850 1.00 0.00 O ATOM 0 H GLY A 19 -4.308 -3.277 -3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.087 -4.823 -2.178 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.335 -5.677 -3.511 1.00 0.00 H new ATOM 275 N GLU A 20 -2.839 -4.741 -2.773 1.00 0.00 N ATOM 276 CA GLU A 20 -1.519 -4.661 -2.150 1.00 0.00 C ATOM 277 C GLU A 20 -1.376 -3.430 -1.278 1.00 0.00 C ATOM 278 O GLU A 20 -0.527 -3.347 -0.388 1.00 0.00 O ATOM 279 CB GLU A 20 -0.450 -4.679 -3.278 1.00 0.00 C ATOM 280 CG GLU A 20 0.241 -6.047 -3.592 1.00 0.00 C ATOM 281 CD GLU A 20 1.578 -6.361 -2.917 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.730 -7.300 -2.146 1.00 0.00 O ATOM 283 OE2 GLU A 20 2.579 -5.502 -3.256 1.00 0.00 O ATOM 0 H GLU A 20 -2.827 -4.657 -3.789 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.380 -5.517 -1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.920 -4.321 -4.194 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.327 -3.961 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.458 -6.840 -3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.393 -6.102 -4.670 1.00 0.00 H new ATOM 291 N ALA A 21 -2.231 -2.456 -1.526 1.00 0.00 N ATOM 292 CA ALA A 21 -2.315 -1.248 -0.710 1.00 0.00 C ATOM 293 C ALA A 21 -2.938 -1.550 0.633 1.00 0.00 C ATOM 294 O ALA A 21 -2.444 -1.149 1.690 1.00 0.00 O ATOM 295 CB ALA A 21 -3.103 -0.198 -1.512 1.00 0.00 C ATOM 0 H ALA A 21 -2.893 -2.476 -2.302 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.323 -0.854 -0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.184 0.719 -0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.583 0.011 -2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.101 -0.579 -1.729 1.00 0.00 H new ATOM 301 N PHE A 22 -4.051 -2.261 0.604 1.00 0.00 N ATOM 302 CA PHE A 22 -4.705 -2.722 1.826 1.00 0.00 C ATOM 303 C PHE A 22 -3.725 -3.438 2.724 1.00 0.00 C ATOM 304 O PHE A 22 -3.644 -3.195 3.931 1.00 0.00 O ATOM 305 CB PHE A 22 -5.874 -3.693 1.477 1.00 0.00 C ATOM 306 CG PHE A 22 -6.175 -4.815 2.482 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.696 -4.499 3.742 1.00 0.00 C ATOM 308 CD2 PHE A 22 -5.993 -6.155 2.129 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.018 -5.508 4.642 1.00 0.00 C ATOM 310 CE2 PHE A 22 -6.318 -7.166 3.031 1.00 0.00 C ATOM 311 CZ PHE A 22 -6.826 -6.842 4.288 1.00 0.00 C ATOM 0 H PHE A 22 -4.527 -2.535 -0.255 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.094 -1.847 2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.780 -3.100 1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.656 -4.152 0.513 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.849 -3.466 4.016 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.600 -6.407 1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.416 -5.258 5.614 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.176 -8.201 2.756 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.071 -7.626 4.989 1.00 0.00 H new ATOM 321 N SER A 23 -2.949 -4.330 2.136 1.00 0.00 N ATOM 322 CA SER A 23 -1.920 -5.066 2.865 1.00 0.00 C ATOM 323 C SER A 23 -0.767 -4.166 3.239 1.00 0.00 C ATOM 324 O SER A 23 -0.075 -4.376 4.241 1.00 0.00 O ATOM 325 CB SER A 23 -1.441 -6.295 2.050 1.00 0.00 C ATOM 326 OG SER A 23 -0.216 -6.847 2.545 1.00 0.00 O ATOM 0 H SER A 23 -3.010 -4.567 1.146 1.00 0.00 H new ATOM 0 HA SER A 23 -2.359 -5.433 3.793 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.215 -7.063 2.071 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.308 -6.005 1.008 1.00 0.00 H new ATOM 0 HG SER A 23 0.040 -7.619 1.998 1.00 0.00 H new ATOM 332 N ALA A 24 -0.530 -3.148 2.432 1.00 0.00 N ATOM 333 CA ALA A 24 0.486 -2.144 2.738 1.00 0.00 C ATOM 334 C ALA A 24 0.166 -1.429 4.030 1.00 0.00 C ATOM 335 O ALA A 24 1.037 -1.158 4.861 1.00 0.00 O ATOM 336 CB ALA A 24 0.580 -1.187 1.537 1.00 0.00 C ATOM 0 H ALA A 24 -1.027 -2.990 1.555 1.00 0.00 H new ATOM 0 HA ALA A 24 1.458 -2.613 2.893 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.333 -0.425 1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.860 -1.748 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.386 -0.709 1.376 1.00 0.00 H new ATOM 342 N GLY A 25 -1.102 -1.117 4.219 1.00 0.00 N ATOM 343 CA GLY A 25 -1.557 -0.415 5.415 1.00 0.00 C ATOM 344 C GLY A 25 -1.644 -1.353 6.595 1.00 0.00 C ATOM 345 O GLY A 25 -1.285 -1.015 7.726 1.00 0.00 O ATOM 0 H GLY A 25 -1.845 -1.339 3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.872 0.401 5.645 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.534 0.032 5.229 1.00 0.00 H new ATOM 349 N VAL A 26 -2.138 -2.553 6.347 1.00 0.00 N ATOM 350 CA VAL A 26 -2.180 -3.596 7.368 1.00 0.00 C ATOM 351 C VAL A 26 -0.803 -3.860 7.928 1.00 0.00 C ATOM 352 O VAL A 26 -0.602 -3.985 9.139 1.00 0.00 O ATOM 353 CB VAL A 26 -2.802 -4.917 6.763 1.00 0.00 C ATOM 354 CG1 VAL A 26 -1.750 -5.980 6.363 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.826 -5.670 7.656 1.00 0.00 C ATOM 0 H VAL A 26 -2.519 -2.835 5.444 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.811 -3.254 8.188 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.315 -4.501 5.896 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.255 -6.856 5.956 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.081 -5.564 5.609 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.172 -6.269 7.241 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.181 -6.558 7.133 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.347 -5.966 8.589 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.670 -5.015 7.873 1.00 0.00 H new ATOM 365 N HIS A 27 0.172 -3.960 7.043 1.00 0.00 N ATOM 366 CA HIS A 27 1.567 -4.112 7.446 1.00 0.00 C ATOM 367 C HIS A 27 1.989 -2.992 8.366 1.00 0.00 C ATOM 368 O HIS A 27 2.557 -3.208 9.441 1.00 0.00 O ATOM 369 CB HIS A 27 2.399 -4.084 6.152 1.00 0.00 C ATOM 370 CG HIS A 27 2.564 -5.450 5.553 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.554 -6.396 5.390 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.783 -5.923 5.087 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.262 -7.393 4.826 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.590 -7.193 4.609 1.00 0.00 N ATOM 0 H HIS A 27 0.027 -3.939 6.034 1.00 0.00 H new ATOM 0 HA HIS A 27 1.713 -5.043 7.993 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.918 -3.427 5.427 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.381 -3.661 6.363 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.719 -5.385 5.099 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.789 -8.325 4.554 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.271 -7.829 4.194 1.00 0.00 H new ATOM 383 N ARG A 28 1.705 -1.767 7.961 1.00 0.00 N ATOM 384 CA ARG A 28 1.960 -0.600 8.801 1.00 0.00 C ATOM 385 C ARG A 28 1.263 -0.733 10.135 1.00 0.00 C ATOM 386 O ARG A 28 1.781 -0.343 11.185 1.00 0.00 O ATOM 387 CB ARG A 28 1.501 0.677 8.047 1.00 0.00 C ATOM 388 CG ARG A 28 2.189 1.990 8.511 1.00 0.00 C ATOM 389 CD ARG A 28 1.220 3.182 8.513 1.00 0.00 C ATOM 390 NE ARG A 28 1.941 4.347 9.089 1.00 0.00 N ATOM 391 CZ ARG A 28 1.381 5.404 9.659 1.00 0.00 C ATOM 392 NH1 ARG A 28 0.098 5.573 9.789 1.00 0.00 N ATOM 393 NH2 ARG A 28 2.163 6.318 10.111 1.00 0.00 N ATOM 0 H ARG A 28 1.296 -1.549 7.052 1.00 0.00 H new ATOM 0 HA ARG A 28 3.028 -0.526 9.005 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.690 0.541 6.982 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.423 0.786 8.168 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.594 1.851 9.513 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.031 2.209 7.854 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.883 3.403 7.500 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.332 2.952 9.102 1.00 0.00 H new ATOM 0 HE ARG A 28 2.960 4.331 9.041 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.548 4.865 9.440 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.263 6.414 10.240 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.174 6.213 10.024 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.773 7.148 10.557 1.00 0.00 H new ATOM 407 N LEU A 29 0.072 -1.302 10.109 1.00 0.00 N ATOM 408 CA LEU A 29 -0.699 -1.554 11.324 1.00 0.00 C ATOM 409 C LEU A 29 0.036 -2.501 12.242 1.00 0.00 C ATOM 410 O LEU A 29 0.005 -2.375 13.470 1.00 0.00 O ATOM 411 CB LEU A 29 -2.112 -2.096 10.967 1.00 0.00 C ATOM 412 CG LEU A 29 -2.571 -3.447 11.578 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.553 -3.447 13.115 1.00 0.00 C ATOM 414 CD2 LEU A 29 -3.982 -3.796 11.080 1.00 0.00 C ATOM 0 H LEU A 29 -0.391 -1.603 9.252 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.823 -0.611 11.856 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.839 -1.338 11.258 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.165 -2.189 9.882 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.856 -4.200 11.248 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.884 -4.418 13.483 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.540 -3.252 13.467 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.222 -2.671 13.487 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.296 -4.745 11.513 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.678 -3.012 11.380 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.974 -3.878 9.993 1.00 0.00 H new ATOM 426 N ALA A 30 0.724 -3.462 11.656 1.00 0.00 N ATOM 427 CA ALA A 30 1.571 -4.379 12.412 1.00 0.00 C ATOM 428 C ALA A 30 3.022 -4.232 12.010 1.00 0.00 C ATOM 429 O ALA A 30 3.669 -5.149 11.500 1.00 0.00 O ATOM 430 CB ALA A 30 1.032 -5.802 12.192 1.00 0.00 C ATOM 0 H ALA A 30 0.716 -3.633 10.650 1.00 0.00 H new ATOM 0 HA ALA A 30 1.539 -4.149 13.477 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.645 -6.513 12.746 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.002 -5.860 12.545 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.066 -6.044 11.130 1.00 0.00 H new ATOM 436 N ASN A 31 3.546 -3.036 12.233 1.00 0.00 N ATOM 437 CA ASN A 31 4.955 -2.743 11.996 1.00 0.00 C ATOM 438 C ASN A 31 5.577 -2.068 13.195 1.00 0.00 C ATOM 439 O ASN A 31 5.970 -0.898 13.157 1.00 0.00 O ATOM 440 CB ASN A 31 5.094 -1.851 10.728 1.00 0.00 C ATOM 441 CG ASN A 31 6.512 -1.426 10.331 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.375 -2.236 10.029 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.806 -0.154 10.318 1.00 0.00 N ATOM 0 H ASN A 31 3.010 -2.242 12.582 1.00 0.00 H new ATOM 0 HA ASN A 31 5.487 -3.680 11.834 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.652 -2.386 9.887 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.500 -0.950 10.880 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.744 0.150 10.058 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.097 0.536 10.567 1.00 0.00 H new ATOM 450 N GLY A 32 5.685 -2.807 14.284 1.00 0.00 N ATOM 451 CA GLY A 32 6.197 -2.263 15.538 1.00 0.00 C ATOM 452 C GLY A 32 7.557 -1.637 15.351 1.00 0.00 C ATOM 453 O GLY A 32 7.907 -0.637 15.989 1.00 0.00 O ATOM 0 H GLY A 32 5.424 -3.792 14.330 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.502 -1.518 15.924 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.259 -3.057 16.282 1.00 0.00 H new ATOM 457 N GLY A 33 8.353 -2.205 14.462 1.00 0.00 N ATOM 458 CA GLY A 33 9.732 -1.763 14.275 1.00 0.00 C ATOM 459 C GLY A 33 10.736 -2.564 15.072 1.00 0.00 C ATOM 460 O GLY A 33 11.910 -2.194 15.185 1.00 0.00 O ATOM 0 H GLY A 33 8.071 -2.975 13.855 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.985 -1.828 13.217 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.810 -0.713 14.558 1.00 0.00 H new ATOM 464 N ASN A 34 10.296 -3.664 15.651 1.00 0.00 N ATOM 465 CA ASN A 34 11.116 -4.466 16.553 1.00 0.00 C ATOM 466 C ASN A 34 12.123 -5.327 15.826 1.00 0.00 C ATOM 467 O ASN A 34 12.847 -6.117 16.465 1.00 0.00 O ATOM 468 CB ASN A 34 10.172 -5.352 17.432 1.00 0.00 C ATOM 469 CG ASN A 34 8.662 -5.374 17.121 1.00 0.00 C ATOM 470 OD1 ASN A 34 7.863 -4.656 17.702 1.00 0.00 O ATOM 471 ND2 ASN A 34 8.231 -6.190 16.198 1.00 0.00 N ATOM 0 H ASN A 34 9.355 -4.033 15.512 1.00 0.00 H new ATOM 0 HA ASN A 34 11.695 -3.785 17.177 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.535 -6.378 17.373 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.290 -5.031 18.467 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.237 -6.223 15.970 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.888 -6.795 15.705 1.00 0.00 H new ATOM 478 N GLY A 35 12.216 -5.227 14.515 1.00 0.00 N ATOM 479 CA GLY A 35 13.197 -5.996 13.751 1.00 0.00 C ATOM 480 C GLY A 35 13.243 -5.571 12.303 1.00 0.00 C ATOM 481 O GLY A 35 12.793 -4.489 11.919 1.00 0.00 O ATOM 0 H GLY A 35 11.624 -4.620 13.948 1.00 0.00 H new ATOM 0 HA2 GLY A 35 14.183 -5.871 14.197 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.953 -7.057 13.810 1.00 0.00 H new ATOM 485 N PHE A 36 13.808 -6.429 11.472 1.00 0.00 N ATOM 486 CA PHE A 36 13.975 -6.157 10.047 1.00 0.00 C ATOM 487 C PHE A 36 12.881 -6.819 9.241 1.00 0.00 C ATOM 488 O PHE A 36 13.058 -7.177 8.072 1.00 0.00 O ATOM 489 CB PHE A 36 15.356 -6.689 9.560 1.00 0.00 C ATOM 490 CG PHE A 36 16.345 -5.683 8.951 1.00 0.00 C ATOM 491 CD1 PHE A 36 16.230 -4.318 9.236 1.00 0.00 C ATOM 492 CD2 PHE A 36 17.372 -6.125 8.107 1.00 0.00 C ATOM 493 CE1 PHE A 36 17.119 -3.406 8.676 1.00 0.00 C ATOM 494 CE2 PHE A 36 18.263 -5.212 7.552 1.00 0.00 C ATOM 495 CZ PHE A 36 18.136 -3.853 7.835 1.00 0.00 C ATOM 0 H PHE A 36 14.167 -7.338 11.763 1.00 0.00 H new ATOM 0 HA PHE A 36 13.921 -5.078 9.902 1.00 0.00 H new ATOM 0 HB2 PHE A 36 15.847 -7.168 10.407 1.00 0.00 H new ATOM 0 HB3 PHE A 36 15.171 -7.466 8.818 1.00 0.00 H new ATOM 0 HD1 PHE A 36 15.447 -3.971 9.894 1.00 0.00 H new ATOM 0 HD2 PHE A 36 17.472 -7.177 7.887 1.00 0.00 H new ATOM 0 HE1 PHE A 36 17.021 -2.353 8.893 1.00 0.00 H new ATOM 0 HE2 PHE A 36 19.053 -5.556 6.902 1.00 0.00 H new ATOM 0 HZ PHE A 36 18.827 -3.145 7.402 1.00 0.00 H new ATOM 505 N TRP A 37 11.720 -6.983 9.848 1.00 0.00 N ATOM 506 CA TRP A 37 10.609 -7.701 9.224 1.00 0.00 C ATOM 507 C TRP A 37 9.325 -6.913 9.327 1.00 0.00 C ATOM 508 O TRP A 37 8.596 -6.855 10.498 1.00 0.00 O ATOM 509 CB TRP A 37 10.432 -9.081 9.918 1.00 0.00 C ATOM 510 CG TRP A 37 9.141 -9.823 9.555 1.00 0.00 C ATOM 511 CD1 TRP A 37 8.442 -9.709 8.336 1.00 0.00 C ATOM 512 CD2 TRP A 37 8.429 -10.727 10.315 1.00 0.00 C ATOM 513 NE1 TRP A 37 7.296 -10.527 8.315 1.00 0.00 N ATOM 514 CE2 TRP A 37 7.310 -11.148 9.554 1.00 0.00 C ATOM 515 CE3 TRP A 37 8.645 -11.236 11.622 1.00 0.00 C ATOM 516 CZ2 TRP A 37 6.406 -12.093 10.089 1.00 0.00 C ATOM 517 CZ3 TRP A 37 7.753 -12.186 12.119 1.00 0.00 C ATOM 518 CH2 TRP A 37 6.653 -12.614 11.362 1.00 0.00 C ATOM 519 OXT TRP A 37 8.965 -6.329 8.307 1.00 0.00 O ATOM 0 H TRP A 37 11.515 -6.627 10.782 1.00 0.00 H new ATOM 0 HA TRP A 37 10.839 -7.841 8.168 1.00 0.00 H new ATOM 0 HB2 TRP A 37 11.282 -9.713 9.661 1.00 0.00 H new ATOM 0 HB3 TRP A 37 10.459 -8.935 10.998 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.748 -9.073 7.519 1.00 0.00 H new ATOM 0 HE1 TRP A 37 6.615 -10.637 7.564 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.480 -10.896 12.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 5.540 -12.407 9.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 7.912 -12.599 13.104 1.00 0.00 H new ATOM 0 HH2 TRP A 37 5.985 -13.359 11.770 1.00 0.00 H new TER 531 TRP A 37