USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= -1.28 K(o=-1.3,f=-7.7!) USER MOD Single : A 8 HIS : no HD1:sc= -8.62! C(o=-8.6!,f=-13!) USER MOD Single : A 10 THR OG1 : rot 77:sc= 0.0562 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 57:sc= 0.111 USER MOD Single : A 17 ASN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.038) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.893 2.736 -9.568 1.00 0.00 N ATOM 2 CA LYS A 1 7.866 3.713 -9.214 1.00 0.00 C ATOM 3 C LYS A 1 6.679 3.028 -8.573 1.00 0.00 C ATOM 4 O LYS A 1 5.742 2.553 -9.219 1.00 0.00 O ATOM 5 CB LYS A 1 7.468 4.516 -10.484 1.00 0.00 C ATOM 6 CG LYS A 1 5.986 4.954 -10.562 1.00 0.00 C ATOM 7 CD LYS A 1 5.720 6.153 -11.480 1.00 0.00 C ATOM 8 CE LYS A 1 6.345 5.881 -12.855 1.00 0.00 C ATOM 9 NZ LYS A 1 7.406 6.869 -13.119 1.00 0.00 N ATOM 0 H1 LYS A 1 9.700 3.224 -10.007 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.212 2.241 -8.711 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.499 2.046 -10.239 1.00 0.00 H new ATOM 0 HA LYS A 1 8.257 4.414 -8.477 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.095 5.406 -10.540 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.696 3.910 -11.361 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.389 4.110 -10.908 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.640 5.199 -9.558 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.647 6.319 -11.581 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.143 7.059 -11.047 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.757 4.872 -12.885 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.581 5.936 -13.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.829 6.684 -14.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.000 7.826 -13.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.139 6.795 -12.385 1.00 0.00 H new ATOM 25 N TYR A 2 6.722 2.949 -7.252 1.00 0.00 N ATOM 26 CA TYR A 2 5.674 2.312 -6.456 1.00 0.00 C ATOM 27 C TYR A 2 4.894 3.306 -5.623 1.00 0.00 C ATOM 28 O TYR A 2 3.917 2.940 -4.950 1.00 0.00 O ATOM 29 CB TYR A 2 6.291 1.261 -5.485 1.00 0.00 C ATOM 30 CG TYR A 2 5.333 0.554 -4.519 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.427 -0.404 -4.984 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.373 0.860 -3.155 1.00 0.00 C ATOM 33 CE1 TYR A 2 3.575 -1.049 -4.092 1.00 0.00 C ATOM 34 CE2 TYR A 2 4.518 0.216 -2.267 1.00 0.00 C ATOM 35 CZ TYR A 2 3.620 -0.739 -2.736 1.00 0.00 C ATOM 36 OH TYR A 2 2.780 -1.373 -1.865 1.00 0.00 O ATOM 0 H TYR A 2 7.488 3.326 -6.695 1.00 0.00 H new ATOM 0 HA TYR A 2 4.998 1.839 -7.168 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.790 0.499 -6.084 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.061 1.757 -4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.388 -0.644 -6.036 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.071 1.599 -2.790 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.878 -1.791 -4.453 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.551 0.456 -1.215 1.00 0.00 H new ATOM 0 HH TYR A 2 2.940 -1.042 -0.957 1.00 0.00 H new ATOM 46 N TYR A 3 5.276 4.568 -5.647 1.00 0.00 N ATOM 47 CA TYR A 3 4.581 5.630 -4.918 1.00 0.00 C ATOM 48 C TYR A 3 4.336 5.265 -3.469 1.00 0.00 C ATOM 49 O TYR A 3 3.435 5.802 -2.817 1.00 0.00 O ATOM 50 CB TYR A 3 3.204 5.936 -5.577 1.00 0.00 C ATOM 51 CG TYR A 3 3.216 6.772 -6.864 1.00 0.00 C ATOM 52 CD1 TYR A 3 3.310 6.155 -8.115 1.00 0.00 C ATOM 53 CD2 TYR A 3 3.120 8.165 -6.785 1.00 0.00 C ATOM 54 CE1 TYR A 3 3.330 6.928 -9.274 1.00 0.00 C ATOM 55 CE2 TYR A 3 3.140 8.934 -7.945 1.00 0.00 C ATOM 56 CZ TYR A 3 3.247 8.315 -9.188 1.00 0.00 C ATOM 57 OH TYR A 3 3.266 9.069 -10.327 1.00 0.00 O ATOM 0 H TYR A 3 6.084 4.896 -6.176 1.00 0.00 H new ATOM 0 HA TYR A 3 5.230 6.505 -4.958 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.715 4.987 -5.795 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.585 6.453 -4.843 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.367 5.079 -8.183 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.030 8.645 -5.822 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.410 6.451 -10.240 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.073 10.010 -7.881 1.00 0.00 H new ATOM 0 HH TYR A 3 3.198 10.018 -10.092 1.00 0.00 H new ATOM 67 N GLY A 4 5.145 4.371 -2.935 1.00 0.00 N ATOM 68 CA GLY A 4 5.011 3.813 -1.597 1.00 0.00 C ATOM 69 C GLY A 4 3.656 3.948 -0.947 1.00 0.00 C ATOM 70 O GLY A 4 3.404 4.821 -0.114 1.00 0.00 O ATOM 0 H GLY A 4 5.948 3.996 -3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.265 2.754 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.749 4.291 -0.952 1.00 0.00 H new ATOM 74 N ASN A 5 2.768 3.035 -1.311 1.00 0.00 N ATOM 75 CA ASN A 5 1.377 3.067 -0.867 1.00 0.00 C ATOM 76 C ASN A 5 0.583 1.921 -1.463 1.00 0.00 C ATOM 77 O ASN A 5 -0.290 1.321 -0.833 1.00 0.00 O ATOM 78 CB ASN A 5 0.717 4.429 -1.230 1.00 0.00 C ATOM 79 CG ASN A 5 0.022 4.557 -2.590 1.00 0.00 C ATOM 80 OD1 ASN A 5 -0.830 3.767 -2.971 1.00 0.00 O ATOM 81 ND2 ASN A 5 0.332 5.566 -3.361 1.00 0.00 N ATOM 0 H ASN A 5 2.989 2.249 -1.923 1.00 0.00 H new ATOM 0 HA ASN A 5 1.372 2.954 0.217 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.017 4.660 -0.458 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.488 5.198 -1.176 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.134 5.682 -4.261 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.040 6.237 -3.063 1.00 0.00 H new ATOM 88 N GLY A 6 0.895 1.617 -2.715 1.00 0.00 N ATOM 89 CA GLY A 6 0.199 0.566 -3.445 1.00 0.00 C ATOM 90 C GLY A 6 0.114 0.806 -4.932 1.00 0.00 C ATOM 91 O GLY A 6 -0.214 -0.110 -5.706 1.00 0.00 O ATOM 0 H GLY A 6 1.628 2.085 -3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.707 -0.382 -3.269 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.810 0.467 -3.045 1.00 0.00 H new ATOM 95 N VAL A 7 0.385 2.016 -5.382 1.00 0.00 N ATOM 96 CA VAL A 7 0.212 2.372 -6.790 1.00 0.00 C ATOM 97 C VAL A 7 1.489 2.175 -7.571 1.00 0.00 C ATOM 98 O VAL A 7 2.519 2.801 -7.304 1.00 0.00 O ATOM 99 CB VAL A 7 -0.288 3.867 -6.901 1.00 0.00 C ATOM 100 CG1 VAL A 7 -0.352 4.403 -8.352 1.00 0.00 C ATOM 101 CG2 VAL A 7 -1.683 4.176 -6.289 1.00 0.00 C ATOM 0 H VAL A 7 0.728 2.777 -4.795 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.537 1.710 -7.224 1.00 0.00 H new ATOM 0 HB VAL A 7 0.484 4.364 -6.314 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.704 5.435 -8.344 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.641 4.362 -8.799 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.038 3.790 -8.936 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.915 5.232 -6.427 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.441 3.570 -6.786 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.673 3.943 -5.224 1.00 0.00 H new ATOM 111 N HIS A 8 1.439 1.302 -8.561 1.00 0.00 N ATOM 112 CA HIS A 8 2.558 1.097 -9.477 1.00 0.00 C ATOM 113 C HIS A 8 2.234 1.641 -10.851 1.00 0.00 C ATOM 114 O HIS A 8 1.455 1.057 -11.611 1.00 0.00 O ATOM 115 CB HIS A 8 2.800 -0.419 -9.558 1.00 0.00 C ATOM 116 CG HIS A 8 2.472 -1.163 -8.298 1.00 0.00 C ATOM 117 ND1 HIS A 8 1.197 -1.361 -7.773 1.00 0.00 N ATOM 118 CD2 HIS A 8 3.445 -1.754 -7.502 1.00 0.00 C ATOM 119 CE1 HIS A 8 1.508 -2.076 -6.676 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.819 -2.352 -6.439 1.00 0.00 N ATOM 0 H HIS A 8 0.628 0.715 -8.756 1.00 0.00 H new ATOM 0 HA HIS A 8 3.444 1.620 -9.118 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.203 -0.828 -10.373 1.00 0.00 H new ATOM 0 HB3 HIS A 8 3.846 -0.596 -9.809 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.509 -1.744 -7.688 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.738 -2.421 -6.002 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.232 -2.873 -5.665 1.00 0.00 H new ATOM 129 N CYS A 9 2.839 2.761 -11.199 1.00 0.00 N ATOM 130 CA CYS A 9 2.661 3.363 -12.517 1.00 0.00 C ATOM 131 C CYS A 9 3.742 2.911 -13.472 1.00 0.00 C ATOM 132 O CYS A 9 4.939 2.941 -13.173 1.00 0.00 O ATOM 133 CB CYS A 9 2.619 4.896 -12.351 1.00 0.00 C ATOM 134 SG CYS A 9 1.100 5.404 -11.514 1.00 0.00 S ATOM 0 H CYS A 9 3.465 3.280 -10.584 1.00 0.00 H new ATOM 0 HA CYS A 9 1.719 3.035 -12.957 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.485 5.229 -11.779 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.680 5.375 -13.328 1.00 0.00 H new ATOM 139 N THR A 10 3.321 2.469 -14.643 1.00 0.00 N ATOM 140 CA THR A 10 4.232 1.999 -15.682 1.00 0.00 C ATOM 141 C THR A 10 4.534 3.097 -16.673 1.00 0.00 C ATOM 142 O THR A 10 4.314 4.285 -16.416 1.00 0.00 O ATOM 143 CB THR A 10 3.636 0.744 -16.407 1.00 0.00 C ATOM 144 OG1 THR A 10 2.594 0.168 -15.630 1.00 0.00 O ATOM 145 CG2 THR A 10 4.612 -0.423 -16.670 1.00 0.00 C ATOM 0 H THR A 10 2.336 2.424 -14.905 1.00 0.00 H new ATOM 0 HA THR A 10 5.170 1.709 -15.207 1.00 0.00 H new ATOM 0 HB THR A 10 3.317 1.155 -17.365 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.782 0.710 -15.719 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.084 -1.232 -17.176 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.433 -0.076 -17.298 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.009 -0.786 -15.722 1.00 0.00 H new ATOM 153 N LYS A 11 5.058 2.718 -17.823 1.00 0.00 N ATOM 154 CA LYS A 11 5.481 3.683 -18.835 1.00 0.00 C ATOM 155 C LYS A 11 4.327 4.222 -19.647 1.00 0.00 C ATOM 156 O LYS A 11 4.489 5.206 -20.396 1.00 0.00 O ATOM 157 CB LYS A 11 6.534 3.011 -19.765 1.00 0.00 C ATOM 158 CG LYS A 11 6.182 1.552 -20.145 1.00 0.00 C ATOM 159 CD LYS A 11 5.372 1.396 -21.435 1.00 0.00 C ATOM 160 CE LYS A 11 6.170 1.978 -22.609 1.00 0.00 C ATOM 161 NZ LYS A 11 6.895 0.893 -23.295 1.00 0.00 N ATOM 0 H LYS A 11 5.204 1.743 -18.086 1.00 0.00 H new ATOM 0 HA LYS A 11 5.920 4.538 -18.321 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.632 3.602 -20.676 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.505 3.025 -19.270 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.108 0.985 -20.244 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.621 1.104 -19.325 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.153 0.344 -21.615 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.415 1.909 -21.341 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.499 2.479 -23.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.873 2.729 -22.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.436 1.286 -24.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.546 0.434 -22.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.214 0.192 -23.652 1.00 0.00 H new ATOM 175 N SER A 12 3.152 3.635 -19.535 1.00 0.00 N ATOM 176 CA SER A 12 2.020 4.018 -20.381 1.00 0.00 C ATOM 177 C SER A 12 0.697 3.902 -19.664 1.00 0.00 C ATOM 178 O SER A 12 -0.351 3.667 -20.291 1.00 0.00 O ATOM 179 CB SER A 12 2.021 3.186 -21.692 1.00 0.00 C ATOM 180 OG SER A 12 1.838 1.786 -21.461 1.00 0.00 O ATOM 0 H SER A 12 2.948 2.890 -18.869 1.00 0.00 H new ATOM 0 HA SER A 12 2.144 5.071 -20.632 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.229 3.548 -22.347 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.964 3.343 -22.216 1.00 0.00 H new ATOM 0 HG SER A 12 1.845 1.310 -22.317 1.00 0.00 H new ATOM 186 N GLY A 13 0.695 4.048 -18.353 1.00 0.00 N ATOM 187 CA GLY A 13 -0.552 4.081 -17.589 1.00 0.00 C ATOM 188 C GLY A 13 -0.407 3.393 -16.253 1.00 0.00 C ATOM 189 O GLY A 13 0.365 2.446 -16.083 1.00 0.00 O ATOM 0 H GLY A 13 1.539 4.146 -17.789 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.857 5.116 -17.434 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.343 3.598 -18.163 1.00 0.00 H new ATOM 193 N CYS A 14 -1.170 3.860 -15.281 1.00 0.00 N ATOM 194 CA CYS A 14 -1.075 3.357 -13.914 1.00 0.00 C ATOM 195 C CYS A 14 -1.945 2.136 -13.726 1.00 0.00 C ATOM 196 O CYS A 14 -2.952 1.937 -14.409 1.00 0.00 O ATOM 197 CB CYS A 14 -1.440 4.498 -12.944 1.00 0.00 C ATOM 198 SG CYS A 14 -0.210 5.820 -13.021 1.00 0.00 S ATOM 0 H CYS A 14 -1.868 4.592 -15.410 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.055 3.036 -13.702 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.424 4.895 -13.195 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.502 4.111 -11.927 1.00 0.00 H new ATOM 203 N SER A 15 -1.557 1.295 -12.784 1.00 0.00 N ATOM 204 CA SER A 15 -2.289 0.071 -12.474 1.00 0.00 C ATOM 205 C SER A 15 -2.345 -0.153 -10.980 1.00 0.00 C ATOM 206 O SER A 15 -1.851 -1.146 -10.442 1.00 0.00 O ATOM 207 CB SER A 15 -1.674 -1.143 -13.215 1.00 0.00 C ATOM 208 OG SER A 15 -0.304 -1.372 -12.869 1.00 0.00 O ATOM 0 H SER A 15 -0.726 1.438 -12.210 1.00 0.00 H new ATOM 0 HA SER A 15 -3.314 0.182 -12.828 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.256 -2.036 -12.984 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.750 -0.982 -14.290 1.00 0.00 H new ATOM 0 HG SER A 15 -0.227 -1.492 -11.899 1.00 0.00 H new ATOM 214 N VAL A 16 -2.952 0.796 -10.287 1.00 0.00 N ATOM 215 CA VAL A 16 -2.990 0.795 -8.828 1.00 0.00 C ATOM 216 C VAL A 16 -3.577 -0.489 -8.294 1.00 0.00 C ATOM 217 O VAL A 16 -4.794 -0.703 -8.312 1.00 0.00 O ATOM 218 CB VAL A 16 -3.816 2.042 -8.313 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.076 2.041 -6.788 1.00 0.00 C ATOM 220 CG2 VAL A 16 -3.219 3.442 -8.630 1.00 0.00 C ATOM 0 H VAL A 16 -3.432 1.588 -10.715 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.967 0.866 -8.458 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.736 1.903 -8.882 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.648 2.928 -6.516 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.639 1.149 -6.516 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.124 2.045 -6.257 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.873 4.216 -8.228 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.232 3.528 -8.175 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.133 3.565 -9.710 1.00 0.00 H new ATOM 230 N ASN A 17 -2.721 -1.375 -7.822 1.00 0.00 N ATOM 231 CA ASN A 17 -3.169 -2.599 -7.157 1.00 0.00 C ATOM 232 C ASN A 17 -3.812 -2.269 -5.829 1.00 0.00 C ATOM 233 O ASN A 17 -3.167 -2.234 -4.778 1.00 0.00 O ATOM 234 CB ASN A 17 -1.966 -3.568 -6.969 1.00 0.00 C ATOM 235 CG ASN A 17 -2.117 -4.981 -7.543 1.00 0.00 C ATOM 236 OD1 ASN A 17 -1.185 -5.581 -8.057 1.00 0.00 O ATOM 237 ND2 ASN A 17 -3.285 -5.562 -7.481 1.00 0.00 N ATOM 0 H ASN A 17 -1.708 -1.276 -7.884 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.916 -3.092 -7.779 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.087 -3.110 -7.423 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.765 -3.655 -5.901 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.408 -6.502 -7.858 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.074 -5.076 -7.055 1.00 0.00 H new ATOM 244 N TRP A 18 -5.106 -2.017 -5.866 1.00 0.00 N ATOM 245 CA TRP A 18 -5.850 -1.540 -4.703 1.00 0.00 C ATOM 246 C TRP A 18 -5.735 -2.476 -3.526 1.00 0.00 C ATOM 247 O TRP A 18 -5.764 -2.052 -2.360 1.00 0.00 O ATOM 248 CB TRP A 18 -7.346 -1.373 -5.108 1.00 0.00 C ATOM 249 CG TRP A 18 -7.653 -0.001 -5.729 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.102 0.233 -7.044 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.445 1.242 -5.169 1.00 0.00 C ATOM 252 NE1 TRP A 18 -8.184 1.612 -7.323 1.00 0.00 N ATOM 253 CE2 TRP A 18 -7.768 2.216 -6.147 1.00 0.00 C ATOM 254 CE3 TRP A 18 -6.968 1.630 -3.889 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.618 3.588 -5.850 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -6.830 2.992 -3.620 1.00 0.00 C ATOM 257 CH2 TRP A 18 -7.126 3.956 -4.594 1.00 0.00 C ATOM 0 H TRP A 18 -5.678 -2.136 -6.702 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.425 -0.586 -4.390 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.613 -2.155 -5.819 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.973 -1.515 -4.228 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.352 -0.546 -7.749 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.481 2.061 -8.189 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.719 0.890 -3.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.879 4.340 -6.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.490 3.309 -2.645 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.971 5.001 -4.370 1.00 0.00 H new ATOM 268 N GLY A 19 -5.595 -3.760 -3.794 1.00 0.00 N ATOM 269 CA GLY A 19 -5.561 -4.762 -2.727 1.00 0.00 C ATOM 270 C GLY A 19 -4.202 -4.805 -2.072 1.00 0.00 C ATOM 271 O GLY A 19 -4.071 -4.874 -0.844 1.00 0.00 O ATOM 0 H GLY A 19 -5.503 -4.141 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.321 -4.531 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.803 -5.743 -3.136 1.00 0.00 H new ATOM 275 N GLU A 20 -3.160 -4.752 -2.880 1.00 0.00 N ATOM 276 CA GLU A 20 -1.792 -4.678 -2.363 1.00 0.00 C ATOM 277 C GLU A 20 -1.554 -3.450 -1.508 1.00 0.00 C ATOM 278 O GLU A 20 -0.629 -3.396 -0.695 1.00 0.00 O ATOM 279 CB GLU A 20 -0.815 -4.709 -3.572 1.00 0.00 C ATOM 280 CG GLU A 20 -0.353 -6.112 -4.086 1.00 0.00 C ATOM 281 CD GLU A 20 1.041 -6.608 -3.695 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.835 -7.071 -4.504 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.313 -6.488 -2.366 1.00 0.00 O ATOM 0 H GLU A 20 -3.227 -4.758 -3.898 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.620 -5.533 -1.709 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.289 -4.185 -4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.074 -4.139 -3.302 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.077 -6.848 -3.737 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.408 -6.101 -5.175 1.00 0.00 H new ATOM 291 N ALA A 21 -2.403 -2.455 -1.675 1.00 0.00 N ATOM 292 CA ALA A 21 -2.329 -1.227 -0.889 1.00 0.00 C ATOM 293 C ALA A 21 -2.877 -1.439 0.502 1.00 0.00 C ATOM 294 O ALA A 21 -2.331 -0.952 1.497 1.00 0.00 O ATOM 295 CB ALA A 21 -3.081 -0.131 -1.665 1.00 0.00 C ATOM 0 H ALA A 21 -3.163 -2.469 -2.355 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.293 -0.918 -0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.045 0.802 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.612 0.013 -2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.120 -0.431 -1.804 1.00 0.00 H new ATOM 301 N PHE A 22 -3.968 -2.178 0.598 1.00 0.00 N ATOM 302 CA PHE A 22 -4.555 -2.513 1.894 1.00 0.00 C ATOM 303 C PHE A 22 -3.613 -3.369 2.706 1.00 0.00 C ATOM 304 O PHE A 22 -3.566 -3.298 3.938 1.00 0.00 O ATOM 305 CB PHE A 22 -5.895 -3.288 1.702 1.00 0.00 C ATOM 306 CG PHE A 22 -6.460 -4.005 2.939 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.652 -3.321 4.141 1.00 0.00 C ATOM 308 CD2 PHE A 22 -6.796 -5.361 2.856 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.166 -3.988 5.251 1.00 0.00 C ATOM 310 CE2 PHE A 22 -7.299 -6.029 3.967 1.00 0.00 C ATOM 311 CZ PHE A 22 -7.486 -5.342 5.164 1.00 0.00 C ATOM 0 H PHE A 22 -4.470 -2.560 -0.204 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.741 -1.578 2.423 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.647 -2.585 1.343 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.750 -4.029 0.916 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.402 -2.273 4.210 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.664 -5.891 1.924 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.317 -3.456 6.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.544 -7.079 3.902 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.880 -5.859 6.026 1.00 0.00 H new ATOM 321 N SER A 23 -2.843 -4.199 2.025 1.00 0.00 N ATOM 322 CA SER A 23 -1.832 -5.022 2.683 1.00 0.00 C ATOM 323 C SER A 23 -0.688 -4.174 3.185 1.00 0.00 C ATOM 324 O SER A 23 -0.097 -4.430 4.238 1.00 0.00 O ATOM 325 CB SER A 23 -1.336 -6.149 1.742 1.00 0.00 C ATOM 326 OG SER A 23 -0.863 -7.299 2.452 1.00 0.00 O ATOM 0 H SER A 23 -2.895 -4.324 1.014 1.00 0.00 H new ATOM 0 HA SER A 23 -2.292 -5.497 3.549 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.149 -6.446 1.079 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.535 -5.763 1.111 1.00 0.00 H new ATOM 0 HG SER A 23 -0.564 -7.979 1.812 1.00 0.00 H new ATOM 332 N ALA A 24 -0.346 -3.147 2.427 1.00 0.00 N ATOM 333 CA ALA A 24 0.667 -2.184 2.850 1.00 0.00 C ATOM 334 C ALA A 24 0.258 -1.499 4.133 1.00 0.00 C ATOM 335 O ALA A 24 1.067 -1.259 5.034 1.00 0.00 O ATOM 336 CB ALA A 24 0.888 -1.195 1.692 1.00 0.00 C ATOM 0 H ALA A 24 -0.754 -2.954 1.512 1.00 0.00 H new ATOM 0 HA ALA A 24 1.609 -2.685 3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.641 -0.461 1.979 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.227 -1.738 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.048 -0.684 1.466 1.00 0.00 H new ATOM 342 N GLY A 25 -1.019 -1.182 4.236 1.00 0.00 N ATOM 343 CA GLY A 25 -1.572 -0.559 5.435 1.00 0.00 C ATOM 344 C GLY A 25 -1.650 -1.533 6.586 1.00 0.00 C ATOM 345 O GLY A 25 -1.607 -1.150 7.763 1.00 0.00 O ATOM 0 H GLY A 25 -1.703 -1.346 3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.954 0.293 5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.568 -0.172 5.218 1.00 0.00 H new ATOM 349 N VAL A 26 -1.776 -2.810 6.279 1.00 0.00 N ATOM 350 CA VAL A 26 -1.748 -3.853 7.302 1.00 0.00 C ATOM 351 C VAL A 26 -0.387 -3.925 7.954 1.00 0.00 C ATOM 352 O VAL A 26 -0.226 -3.854 9.174 1.00 0.00 O ATOM 353 CB VAL A 26 -2.130 -5.244 6.654 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.129 -6.481 7.591 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.515 -5.254 5.964 1.00 0.00 C ATOM 0 H VAL A 26 -1.899 -3.157 5.328 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.477 -3.610 8.075 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.311 -5.339 5.942 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.408 -7.368 7.023 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.133 -6.618 8.012 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.846 -6.327 8.398 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.705 -6.242 5.544 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.287 -5.016 6.695 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.529 -4.512 5.166 1.00 0.00 H new ATOM 365 N HIS A 27 0.627 -4.088 7.114 1.00 0.00 N ATOM 366 CA HIS A 27 2.018 -4.064 7.553 1.00 0.00 C ATOM 367 C HIS A 27 2.282 -2.886 8.461 1.00 0.00 C ATOM 368 O HIS A 27 2.940 -2.997 9.499 1.00 0.00 O ATOM 369 CB HIS A 27 2.874 -3.956 6.280 1.00 0.00 C ATOM 370 CG HIS A 27 2.954 -5.255 5.532 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.860 -5.407 4.151 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.136 -6.475 6.167 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.989 -6.744 4.058 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.160 -7.453 5.206 1.00 0.00 N ATOM 0 H HIS A 27 0.510 -4.240 6.112 1.00 0.00 H new ATOM 0 HA HIS A 27 2.257 -4.963 8.122 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.455 -3.190 5.628 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.880 -3.632 6.548 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.240 -6.628 7.231 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.958 -7.239 3.099 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.277 -8.460 5.323 1.00 0.00 H new ATOM 383 N ARG A 28 1.758 -1.734 8.086 1.00 0.00 N ATOM 384 CA ARG A 28 1.890 -0.526 8.896 1.00 0.00 C ATOM 385 C ARG A 28 1.097 -0.644 10.176 1.00 0.00 C ATOM 386 O ARG A 28 1.506 -0.180 11.244 1.00 0.00 O ATOM 387 CB ARG A 28 1.432 0.696 8.054 1.00 0.00 C ATOM 388 CG ARG A 28 0.516 1.701 8.802 1.00 0.00 C ATOM 389 CD ARG A 28 0.427 3.058 8.091 1.00 0.00 C ATOM 390 NE ARG A 28 1.739 3.741 8.223 1.00 0.00 N ATOM 391 CZ ARG A 28 2.093 4.543 9.219 1.00 0.00 C ATOM 392 NH1 ARG A 28 1.328 4.841 10.228 1.00 0.00 N ATOM 393 NH2 ARG A 28 3.271 5.055 9.178 1.00 0.00 N ATOM 0 H ARG A 28 1.233 -1.604 7.221 1.00 0.00 H new ATOM 0 HA ARG A 28 2.933 -0.390 9.182 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.316 1.227 7.701 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.904 0.333 7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.484 1.277 8.894 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.894 1.849 9.814 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.175 2.920 7.040 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.363 3.666 8.531 1.00 0.00 H new ATOM 0 HE ARG A 28 2.426 3.580 7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.388 4.449 10.288 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.668 5.466 10.959 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.894 4.839 8.400 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.583 5.677 9.924 1.00 0.00 H new ATOM 407 N LEU A 29 -0.066 -1.262 10.081 1.00 0.00 N ATOM 408 CA LEU A 29 -0.913 -1.508 11.244 1.00 0.00 C ATOM 409 C LEU A 29 -0.213 -2.390 12.251 1.00 0.00 C ATOM 410 O LEU A 29 -0.323 -2.202 13.468 1.00 0.00 O ATOM 411 CB LEU A 29 -2.271 -2.129 10.807 1.00 0.00 C ATOM 412 CG LEU A 29 -2.704 -3.479 11.438 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.859 -3.329 12.958 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.012 -4.022 10.837 1.00 0.00 C ATOM 0 H LEU A 29 -0.453 -1.608 9.203 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.114 -0.552 11.727 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.053 -1.399 11.017 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.242 -2.262 9.726 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.917 -4.199 11.212 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.163 -4.283 13.389 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.908 -3.022 13.392 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.617 -2.576 13.174 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.267 -4.968 11.315 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.815 -3.303 11.003 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.882 -4.180 9.766 1.00 0.00 H new ATOM 426 N ALA A 30 0.525 -3.368 11.761 1.00 0.00 N ATOM 427 CA ALA A 30 1.186 -4.344 12.624 1.00 0.00 C ATOM 428 C ALA A 30 2.687 -4.290 12.463 1.00 0.00 C ATOM 429 O ALA A 30 3.389 -5.302 12.534 1.00 0.00 O ATOM 430 CB ALA A 30 0.603 -5.728 12.291 1.00 0.00 C ATOM 0 H ALA A 30 0.686 -3.513 10.764 1.00 0.00 H new ATOM 0 HA ALA A 30 1.000 -4.119 13.674 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.076 -6.483 12.919 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.471 -5.724 12.475 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.791 -5.959 11.242 1.00 0.00 H new ATOM 436 N ASN A 31 3.205 -3.093 12.254 1.00 0.00 N ATOM 437 CA ASN A 31 4.647 -2.877 12.189 1.00 0.00 C ATOM 438 C ASN A 31 5.308 -3.251 13.494 1.00 0.00 C ATOM 439 O ASN A 31 6.451 -3.714 13.540 1.00 0.00 O ATOM 440 CB ASN A 31 4.937 -1.389 11.832 1.00 0.00 C ATOM 441 CG ASN A 31 6.237 -0.787 12.375 1.00 0.00 C ATOM 442 OD1 ASN A 31 6.302 -0.252 13.471 1.00 0.00 O ATOM 443 ND2 ASN A 31 7.314 -0.849 11.638 1.00 0.00 N ATOM 0 H ASN A 31 2.648 -2.248 12.125 1.00 0.00 H new ATOM 0 HA ASN A 31 5.063 -3.517 11.411 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.948 -1.297 10.746 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.106 -0.785 12.195 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.190 -0.454 11.981 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.279 -1.292 10.720 1.00 0.00 H new ATOM 450 N GLY A 32 4.589 -3.053 14.584 1.00 0.00 N ATOM 451 CA GLY A 32 5.056 -3.470 15.903 1.00 0.00 C ATOM 452 C GLY A 32 5.143 -4.974 15.996 1.00 0.00 C ATOM 453 O GLY A 32 6.226 -5.562 16.073 1.00 0.00 O ATOM 0 H GLY A 32 3.673 -2.604 14.586 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.035 -3.033 16.101 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.378 -3.093 16.669 1.00 0.00 H new ATOM 457 N GLY A 33 3.994 -5.628 16.003 1.00 0.00 N ATOM 458 CA GLY A 33 3.941 -7.085 16.074 1.00 0.00 C ATOM 459 C GLY A 33 4.382 -7.643 17.406 1.00 0.00 C ATOM 460 O GLY A 33 4.463 -8.865 17.592 1.00 0.00 O ATOM 0 H GLY A 33 3.081 -5.175 15.960 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.921 -7.413 15.872 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.572 -7.502 15.289 1.00 0.00 H new ATOM 464 N ASN A 34 4.689 -6.781 18.357 1.00 0.00 N ATOM 465 CA ASN A 34 5.247 -7.207 19.639 1.00 0.00 C ATOM 466 C ASN A 34 4.337 -8.166 20.373 1.00 0.00 C ATOM 467 O ASN A 34 4.790 -8.933 21.239 1.00 0.00 O ATOM 468 CB ASN A 34 5.535 -5.954 20.520 1.00 0.00 C ATOM 469 CG ASN A 34 6.970 -5.782 21.027 1.00 0.00 C ATOM 470 OD1 ASN A 34 7.915 -5.613 20.270 1.00 0.00 O ATOM 471 ND2 ASN A 34 7.194 -5.842 22.312 1.00 0.00 N ATOM 0 H ASN A 34 4.562 -5.773 18.270 1.00 0.00 H new ATOM 0 HA ASN A 34 6.175 -7.743 19.437 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.269 -5.066 19.946 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.871 -5.986 21.384 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.145 -5.748 22.669 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.418 -5.982 22.959 1.00 0.00 H new ATOM 478 N GLY A 35 3.052 -8.146 20.077 1.00 0.00 N ATOM 479 CA GLY A 35 2.077 -8.960 20.799 1.00 0.00 C ATOM 480 C GLY A 35 2.495 -10.409 20.878 1.00 0.00 C ATOM 481 O GLY A 35 2.413 -11.169 19.910 1.00 0.00 O ATOM 0 H GLY A 35 2.650 -7.572 19.336 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.950 -8.564 21.807 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.108 -8.889 20.304 1.00 0.00 H new ATOM 485 N PHE A 36 2.955 -10.815 22.048 1.00 0.00 N ATOM 486 CA PHE A 36 3.316 -12.206 22.304 1.00 0.00 C ATOM 487 C PHE A 36 2.903 -12.626 23.695 1.00 0.00 C ATOM 488 O PHE A 36 3.692 -13.150 24.485 1.00 0.00 O ATOM 489 CB PHE A 36 4.857 -12.394 22.156 1.00 0.00 C ATOM 490 CG PHE A 36 5.343 -13.778 21.698 1.00 0.00 C ATOM 491 CD1 PHE A 36 5.205 -14.184 20.369 1.00 0.00 C ATOM 492 CD2 PHE A 36 5.946 -14.638 22.623 1.00 0.00 C ATOM 493 CE1 PHE A 36 5.649 -15.443 19.974 1.00 0.00 C ATOM 494 CE2 PHE A 36 6.392 -15.894 22.227 1.00 0.00 C ATOM 495 CZ PHE A 36 6.238 -16.299 20.903 1.00 0.00 C ATOM 0 H PHE A 36 3.090 -10.196 22.847 1.00 0.00 H new ATOM 0 HA PHE A 36 2.793 -12.826 21.576 1.00 0.00 H new ATOM 0 HB2 PHE A 36 5.223 -11.653 21.446 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.321 -12.171 23.117 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.753 -13.520 19.647 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.065 -14.324 23.650 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.537 -15.757 18.947 1.00 0.00 H new ATOM 0 HE2 PHE A 36 6.857 -16.554 22.944 1.00 0.00 H new ATOM 0 HZ PHE A 36 6.576 -17.278 20.596 1.00 0.00 H new ATOM 505 N TRP A 37 1.641 -12.401 24.014 1.00 0.00 N ATOM 506 CA TRP A 37 1.118 -12.665 25.352 1.00 0.00 C ATOM 507 C TRP A 37 0.668 -14.100 25.484 1.00 0.00 C ATOM 508 O TRP A 37 -0.622 -14.492 25.185 1.00 0.00 O ATOM 509 CB TRP A 37 -0.077 -11.711 25.627 1.00 0.00 C ATOM 510 CG TRP A 37 0.289 -10.226 25.690 1.00 0.00 C ATOM 511 CD1 TRP A 37 0.721 -9.438 24.603 1.00 0.00 C ATOM 512 CD2 TRP A 37 0.277 -9.386 26.784 1.00 0.00 C ATOM 513 NE1 TRP A 37 0.985 -8.112 24.996 1.00 0.00 N ATOM 514 CE2 TRP A 37 0.703 -8.105 26.353 1.00 0.00 C ATOM 515 CE3 TRP A 37 -0.051 -9.618 28.145 1.00 0.00 C ATOM 516 CZ2 TRP A 37 0.775 -7.038 27.275 1.00 0.00 C ATOM 517 CZ3 TRP A 37 0.000 -8.541 29.031 1.00 0.00 C ATOM 518 CH2 TRP A 37 0.431 -7.275 28.608 1.00 0.00 C ATOM 519 OXT TRP A 37 1.517 -14.899 25.875 1.00 0.00 O ATOM 0 H TRP A 37 0.950 -12.032 23.361 1.00 0.00 H new ATOM 0 HA TRP A 37 1.910 -12.491 26.080 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.825 -11.854 24.847 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.542 -11.997 26.570 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.835 -9.806 23.594 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.308 -7.337 24.417 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.333 -10.603 28.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.091 -6.056 26.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.297 -8.685 30.059 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.498 -6.470 29.325 1.00 0.00 H new TER 531 TRP A 37