USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 11 SER OG : rot 16:sc= 1.25 USER MOD Set 1.2: A 13 HIS : no HD1:sc= 0.455 K(o=1.7,f=-4.7!) USER MOD Single : A 1 CYS N :NH3+ -176:sc= 0.0126 (180deg=-0.0264) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.402 USER MOD Single : A 5 ASN : amide:sc= -0.273 K(o=-0.27,f=-4.7!) USER MOD Single : A 6 ASN : amide:sc= 1.61 K(o=1.6,f=-6.2!) USER MOD Single : A 7 ASN : amide:sc= 0.398 K(o=0.4,f=-5.4!) USER MOD Single : A 8 THR OG1 : rot 85:sc= 1.03 USER MOD Single : A 10 LYS NZ :NH3+ -139:sc= -0.103 (180deg=-1.16) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -77:sc= 0.372 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.191 USER MOD Single : A 32 GLN : amide:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.258 0.015 -3.654 1.00 0.00 N ATOM 2 CA CYS A 1 7.010 -0.393 -5.035 1.00 0.00 C ATOM 3 C CYS A 1 8.007 0.254 -6.038 1.00 0.00 C ATOM 4 O CYS A 1 9.088 0.715 -5.679 1.00 0.00 O ATOM 5 CB CYS A 1 5.526 -0.105 -5.395 1.00 0.00 C ATOM 6 SG CYS A 1 4.227 -0.802 -4.328 1.00 0.00 S ATOM 0 H1 CYS A 1 6.611 -0.496 -3.020 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.241 -0.207 -3.398 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.098 1.038 -3.560 1.00 0.00 H new ATOM 0 HA CYS A 1 7.186 -1.466 -5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.393 0.977 -5.417 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.354 -0.468 -6.408 1.00 0.00 H new ATOM 12 N THR A 2 7.626 0.230 -7.324 1.00 0.00 N ATOM 13 CA THR A 2 8.210 0.919 -8.491 1.00 0.00 C ATOM 14 C THR A 2 8.357 2.453 -8.305 1.00 0.00 C ATOM 15 O THR A 2 8.898 2.934 -7.314 1.00 0.00 O ATOM 16 CB THR A 2 7.351 0.559 -9.732 1.00 0.00 C ATOM 17 OG1 THR A 2 7.895 1.119 -10.912 1.00 0.00 O ATOM 18 CG2 THR A 2 5.886 1.026 -9.618 1.00 0.00 C ATOM 0 H THR A 2 6.820 -0.328 -7.604 1.00 0.00 H new ATOM 0 HA THR A 2 9.235 0.572 -8.624 1.00 0.00 H new ATOM 0 HB THR A 2 7.365 -0.530 -9.779 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.335 0.875 -11.678 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.342 0.742 -10.519 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.421 0.557 -8.751 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.857 2.110 -9.503 1.00 0.00 H new ATOM 26 N ARG A 3 7.918 3.245 -9.288 1.00 0.00 N ATOM 27 CA ARG A 3 7.896 4.699 -9.327 1.00 0.00 C ATOM 28 C ARG A 3 6.512 5.329 -8.954 1.00 0.00 C ATOM 29 O ARG A 3 6.130 6.296 -9.612 1.00 0.00 O ATOM 30 CB ARG A 3 8.296 5.014 -10.786 1.00 0.00 C ATOM 31 CG ARG A 3 8.793 6.439 -11.064 1.00 0.00 C ATOM 32 CD ARG A 3 8.514 6.740 -12.543 1.00 0.00 C ATOM 33 NE ARG A 3 9.226 7.953 -12.994 1.00 0.00 N ATOM 34 CZ ARG A 3 8.865 9.225 -12.980 1.00 0.00 C ATOM 35 NH1 ARG A 3 7.615 9.616 -12.882 1.00 0.00 N ATOM 36 NH2 ARG A 3 9.824 10.121 -13.057 1.00 0.00 N ATOM 0 H ARG A 3 7.538 2.845 -10.146 1.00 0.00 H new ATOM 0 HA ARG A 3 8.565 5.130 -8.582 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.077 4.315 -11.085 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.435 4.822 -11.426 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.281 7.156 -10.423 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.858 6.523 -10.849 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.821 5.890 -13.152 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.442 6.870 -12.693 1.00 0.00 H new ATOM 0 HE ARG A 3 10.153 7.780 -13.382 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.868 8.925 -12.812 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.391 10.611 -12.876 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.797 9.822 -13.124 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.595 11.115 -13.050 1.00 0.00 H new ATOM 50 N PRO A 4 5.731 4.875 -7.935 1.00 0.00 N ATOM 51 CA PRO A 4 4.359 5.365 -7.700 1.00 0.00 C ATOM 52 C PRO A 4 4.334 6.890 -7.494 1.00 0.00 C ATOM 53 O PRO A 4 3.606 7.601 -8.185 1.00 0.00 O ATOM 54 CB PRO A 4 3.811 4.573 -6.505 1.00 0.00 C ATOM 55 CG PRO A 4 5.070 4.172 -5.741 1.00 0.00 C ATOM 56 CD PRO A 4 6.098 3.965 -6.857 1.00 0.00 C ATOM 0 HA PRO A 4 3.719 5.201 -8.567 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.145 5.180 -5.892 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.242 3.701 -6.827 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.383 4.948 -5.043 1.00 0.00 H new ATOM 0 HG3 PRO A 4 4.917 3.263 -5.159 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.106 4.175 -6.499 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.091 2.931 -7.203 1.00 0.00 H new ATOM 64 N ASN A 5 5.201 7.387 -6.597 1.00 0.00 N ATOM 65 CA ASN A 5 5.566 8.789 -6.400 1.00 0.00 C ATOM 66 C ASN A 5 5.594 9.605 -7.713 1.00 0.00 C ATOM 67 O ASN A 5 5.249 10.785 -7.731 1.00 0.00 O ATOM 68 CB ASN A 5 6.976 8.828 -5.751 1.00 0.00 C ATOM 69 CG ASN A 5 8.046 8.185 -6.639 1.00 0.00 C ATOM 70 OD1 ASN A 5 8.734 8.872 -7.383 1.00 0.00 O ATOM 71 ND2 ASN A 5 8.164 6.866 -6.646 1.00 0.00 N ATOM 0 H ASN A 5 5.696 6.774 -5.949 1.00 0.00 H new ATOM 0 HA ASN A 5 4.807 9.245 -5.765 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.251 9.863 -5.547 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.946 8.312 -4.792 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.831 6.417 -7.274 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.588 6.299 -6.024 1.00 0.00 H new ATOM 78 N ASN A 6 6.116 8.998 -8.785 1.00 0.00 N ATOM 79 CA ASN A 6 6.365 9.607 -10.082 1.00 0.00 C ATOM 80 C ASN A 6 7.203 10.906 -10.075 1.00 0.00 C ATOM 81 O ASN A 6 7.146 11.638 -11.063 1.00 0.00 O ATOM 82 CB ASN A 6 5.017 9.730 -10.822 1.00 0.00 C ATOM 83 CG ASN A 6 4.695 8.438 -11.555 1.00 0.00 C ATOM 84 OD1 ASN A 6 5.263 8.195 -12.617 1.00 0.00 O ATOM 85 ND2 ASN A 6 3.846 7.587 -11.007 1.00 0.00 N ATOM 0 H ASN A 6 6.388 8.015 -8.762 1.00 0.00 H new ATOM 0 HA ASN A 6 7.031 8.943 -10.634 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.224 9.959 -10.110 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.058 10.557 -11.531 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.646 6.699 -11.467 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.390 7.818 -10.124 1.00 0.00 H new ATOM 92 N ASN A 7 8.042 11.094 -9.041 1.00 0.00 N ATOM 93 CA ASN A 7 8.823 12.267 -8.609 1.00 0.00 C ATOM 94 C ASN A 7 8.326 12.932 -7.302 1.00 0.00 C ATOM 95 O ASN A 7 8.993 13.825 -6.784 1.00 0.00 O ATOM 96 CB ASN A 7 9.113 13.269 -9.747 1.00 0.00 C ATOM 97 CG ASN A 7 9.953 12.613 -10.844 1.00 0.00 C ATOM 98 OD1 ASN A 7 9.597 12.568 -12.017 1.00 0.00 O ATOM 99 ND2 ASN A 7 11.077 12.020 -10.474 1.00 0.00 N ATOM 0 H ASN A 7 8.210 10.318 -8.401 1.00 0.00 H new ATOM 0 HA ASN A 7 9.794 11.853 -8.336 1.00 0.00 H new ATOM 0 HB2 ASN A 7 8.175 13.631 -10.168 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.639 14.137 -9.349 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.645 11.527 -11.164 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.376 12.056 -9.499 1.00 0.00 H new ATOM 106 N THR A 8 7.250 12.432 -6.679 1.00 0.00 N ATOM 107 CA THR A 8 6.801 12.781 -5.311 1.00 0.00 C ATOM 108 C THR A 8 7.741 12.116 -4.271 1.00 0.00 C ATOM 109 O THR A 8 7.330 11.362 -3.389 1.00 0.00 O ATOM 110 CB THR A 8 5.328 12.345 -5.132 1.00 0.00 C ATOM 111 OG1 THR A 8 4.520 12.884 -6.160 1.00 0.00 O ATOM 112 CG2 THR A 8 4.686 12.767 -3.814 1.00 0.00 C ATOM 0 H THR A 8 6.641 11.747 -7.125 1.00 0.00 H new ATOM 0 HA THR A 8 6.851 13.859 -5.155 1.00 0.00 H new ATOM 0 HB THR A 8 5.374 11.256 -5.157 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.555 12.298 -6.945 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.655 12.415 -3.783 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.243 12.334 -2.983 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.701 13.854 -3.733 1.00 0.00 H new ATOM 120 N ARG A 9 9.048 12.357 -4.408 1.00 0.00 N ATOM 121 CA ARG A 9 10.133 11.662 -3.705 1.00 0.00 C ATOM 122 C ARG A 9 10.287 12.199 -2.265 1.00 0.00 C ATOM 123 O ARG A 9 11.247 12.918 -1.946 1.00 0.00 O ATOM 124 CB ARG A 9 11.458 11.805 -4.485 1.00 0.00 C ATOM 125 CG ARG A 9 11.607 13.107 -5.297 1.00 0.00 C ATOM 126 CD ARG A 9 12.986 13.704 -5.069 1.00 0.00 C ATOM 127 NE ARG A 9 13.119 14.176 -3.670 1.00 0.00 N ATOM 128 CZ ARG A 9 14.017 15.024 -3.196 1.00 0.00 C ATOM 129 NH1 ARG A 9 14.894 15.577 -4.000 1.00 0.00 N ATOM 130 NH2 ARG A 9 14.028 15.306 -1.914 1.00 0.00 N ATOM 0 H ARG A 9 9.396 13.076 -5.042 1.00 0.00 H new ATOM 0 HA ARG A 9 9.880 10.604 -3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.285 11.740 -3.778 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.553 10.959 -5.166 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.460 12.903 -6.358 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.839 13.821 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.752 12.959 -5.283 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.148 14.534 -5.757 1.00 0.00 H new ATOM 0 HE ARG A 9 12.445 13.807 -3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.885 15.354 -4.995 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.584 16.230 -3.630 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.347 14.872 -1.291 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.717 15.959 -1.541 1.00 0.00 H new ATOM 144 N LYS A 10 9.331 11.818 -1.407 1.00 0.00 N ATOM 145 CA LYS A 10 9.244 12.147 0.021 1.00 0.00 C ATOM 146 C LYS A 10 10.315 11.427 0.878 1.00 0.00 C ATOM 147 O LYS A 10 10.003 10.608 1.740 1.00 0.00 O ATOM 148 CB LYS A 10 7.814 11.852 0.521 1.00 0.00 C ATOM 149 CG LYS A 10 6.750 12.766 -0.110 1.00 0.00 C ATOM 150 CD LYS A 10 5.304 12.289 0.140 1.00 0.00 C ATOM 151 CE LYS A 10 4.906 12.198 1.625 1.00 0.00 C ATOM 152 NZ LYS A 10 5.354 10.934 2.254 1.00 0.00 N ATOM 0 H LYS A 10 8.550 11.236 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 10 9.456 13.210 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.567 10.813 0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.784 11.965 1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.866 13.774 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.924 12.826 -1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.619 12.970 -0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.175 11.308 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.335 13.042 2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.823 12.281 1.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.605 10.572 2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.559 10.232 1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.214 11.110 2.812 1.00 0.00 H new ATOM 166 N SER A 11 11.585 11.778 0.653 1.00 0.00 N ATOM 167 CA SER A 11 12.752 11.411 1.468 1.00 0.00 C ATOM 168 C SER A 11 13.816 12.492 1.264 1.00 0.00 C ATOM 169 O SER A 11 14.833 12.320 0.580 1.00 0.00 O ATOM 170 CB SER A 11 13.253 9.997 1.148 1.00 0.00 C ATOM 171 OG SER A 11 14.293 9.636 2.050 1.00 0.00 O ATOM 0 H SER A 11 11.843 12.358 -0.146 1.00 0.00 H new ATOM 0 HA SER A 11 12.484 11.371 2.524 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.431 9.285 1.223 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.619 9.955 0.122 1.00 0.00 H new ATOM 0 HG SER A 11 14.291 10.250 2.814 1.00 0.00 H new ATOM 177 N ILE A 12 13.505 13.669 1.823 1.00 0.00 N ATOM 178 CA ILE A 12 14.242 14.910 1.559 1.00 0.00 C ATOM 179 C ILE A 12 15.733 14.918 1.881 1.00 0.00 C ATOM 180 O ILE A 12 16.519 15.676 1.318 1.00 0.00 O ATOM 181 CB ILE A 12 13.456 16.145 2.017 1.00 0.00 C ATOM 182 CG1 ILE A 12 11.932 16.092 1.751 1.00 0.00 C ATOM 183 CG2 ILE A 12 14.040 17.447 1.451 1.00 0.00 C ATOM 184 CD1 ILE A 12 11.559 15.874 0.279 1.00 0.00 C ATOM 0 H ILE A 12 12.730 13.787 2.475 1.00 0.00 H new ATOM 0 HA ILE A 12 14.301 14.966 0.472 1.00 0.00 H new ATOM 0 HB ILE A 12 13.574 16.134 3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.498 15.289 2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.482 17.023 2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.450 18.293 1.803 1.00 0.00 H new ATOM 0 HG22 ILE A 12 15.071 17.559 1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.014 17.414 0.362 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.474 15.849 0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.961 16.689 -0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.977 14.928 -0.066 1.00 0.00 H new ATOM 196 N HIS A 13 16.087 13.931 2.676 1.00 0.00 N ATOM 197 CA HIS A 13 17.399 13.406 2.936 1.00 0.00 C ATOM 198 C HIS A 13 18.330 13.441 1.731 1.00 0.00 C ATOM 199 O HIS A 13 19.426 13.998 1.772 1.00 0.00 O ATOM 200 CB HIS A 13 17.105 11.959 3.317 1.00 0.00 C ATOM 201 CG HIS A 13 16.150 11.759 4.458 1.00 0.00 C ATOM 202 ND1 HIS A 13 15.161 10.787 4.470 1.00 0.00 N ATOM 203 CD2 HIS A 13 15.859 12.592 5.498 1.00 0.00 C ATOM 204 CE1 HIS A 13 14.388 11.027 5.543 1.00 0.00 C ATOM 205 NE2 HIS A 13 14.738 12.143 6.189 1.00 0.00 N ATOM 0 H HIS A 13 15.381 13.426 3.211 1.00 0.00 H new ATOM 0 HA HIS A 13 17.918 13.994 3.693 1.00 0.00 H new ATOM 0 HB2 HIS A 13 16.705 11.448 2.441 1.00 0.00 H new ATOM 0 HB3 HIS A 13 18.047 11.472 3.568 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.422 13.479 5.751 1.00 0.00 H new ATOM 0 HE1 HIS A 13 13.573 10.388 5.849 1.00 0.00 H new ATOM 0 HE2 HIS A 13 14.288 12.567 7.000 1.00 0.00 H new ATOM 214 N ILE A 14 17.842 12.820 0.663 1.00 0.00 N ATOM 215 CA ILE A 14 18.668 12.437 -0.457 1.00 0.00 C ATOM 216 C ILE A 14 17.920 12.130 -1.777 1.00 0.00 C ATOM 217 O ILE A 14 18.591 11.978 -2.789 1.00 0.00 O ATOM 218 CB ILE A 14 19.474 11.203 0.035 1.00 0.00 C ATOM 219 CG1 ILE A 14 18.705 10.080 0.767 1.00 0.00 C ATOM 220 CG2 ILE A 14 20.685 11.526 0.920 1.00 0.00 C ATOM 221 CD1 ILE A 14 17.290 9.785 0.283 1.00 0.00 C ATOM 0 H ILE A 14 16.859 12.571 0.557 1.00 0.00 H new ATOM 0 HA ILE A 14 19.294 13.285 -0.737 1.00 0.00 H new ATOM 0 HB ILE A 14 19.777 10.832 -0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 14 19.288 9.163 0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 14 18.655 10.337 1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.180 10.600 1.211 1.00 0.00 H new ATOM 0 HG22 ILE A 14 21.384 12.153 0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 14 20.352 12.056 1.813 1.00 0.00 H new ATOM 0 HD11 ILE A 14 16.863 8.978 0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 14 16.675 10.679 0.389 1.00 0.00 H new ATOM 0 HD13 ILE A 14 17.319 9.486 -0.765 1.00 0.00 H new ATOM 233 N GLY A 15 16.577 12.030 -1.796 1.00 0.00 N ATOM 234 CA GLY A 15 15.676 11.547 -2.856 1.00 0.00 C ATOM 235 C GLY A 15 16.332 10.754 -4.001 1.00 0.00 C ATOM 236 O GLY A 15 16.305 9.523 -3.980 1.00 0.00 O ATOM 0 H GLY A 15 16.040 12.318 -0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 15 14.914 10.917 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 15 15.162 12.407 -3.286 1.00 0.00 H new ATOM 240 N PRO A 16 16.931 11.449 -4.989 1.00 0.00 N ATOM 241 CA PRO A 16 17.778 10.861 -6.032 1.00 0.00 C ATOM 242 C PRO A 16 18.747 9.762 -5.558 1.00 0.00 C ATOM 243 O PRO A 16 18.792 8.656 -6.094 1.00 0.00 O ATOM 244 CB PRO A 16 18.520 12.053 -6.651 1.00 0.00 C ATOM 245 CG PRO A 16 18.304 13.236 -5.712 1.00 0.00 C ATOM 246 CD PRO A 16 16.956 12.905 -5.091 1.00 0.00 C ATOM 0 HA PRO A 16 17.156 10.322 -6.747 1.00 0.00 H new ATOM 0 HB2 PRO A 16 19.582 11.834 -6.760 1.00 0.00 H new ATOM 0 HB3 PRO A 16 18.136 12.274 -7.647 1.00 0.00 H new ATOM 0 HG2 PRO A 16 19.091 13.311 -4.962 1.00 0.00 H new ATOM 0 HG3 PRO A 16 18.284 14.185 -6.249 1.00 0.00 H new ATOM 0 HD2 PRO A 16 16.848 13.371 -4.111 1.00 0.00 H new ATOM 0 HD3 PRO A 16 16.137 13.271 -5.710 1.00 0.00 H new ATOM 254 N GLY A 17 19.491 10.074 -4.503 1.00 0.00 N ATOM 255 CA GLY A 17 20.350 9.192 -3.716 1.00 0.00 C ATOM 256 C GLY A 17 19.538 8.184 -2.893 1.00 0.00 C ATOM 257 O GLY A 17 19.733 8.015 -1.688 1.00 0.00 O ATOM 0 H GLY A 17 19.512 11.029 -4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 17 21.026 8.656 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.969 9.791 -3.048 1.00 0.00 H new ATOM 261 N ARG A 18 18.664 7.444 -3.581 1.00 0.00 N ATOM 262 CA ARG A 18 17.748 6.423 -3.086 1.00 0.00 C ATOM 263 C ARG A 18 18.430 5.338 -2.218 1.00 0.00 C ATOM 264 O ARG A 18 17.772 4.608 -1.477 1.00 0.00 O ATOM 265 CB ARG A 18 16.966 5.899 -4.313 1.00 0.00 C ATOM 266 CG ARG A 18 16.162 4.606 -4.094 1.00 0.00 C ATOM 267 CD ARG A 18 17.061 3.365 -4.232 1.00 0.00 C ATOM 268 NE ARG A 18 17.100 2.587 -2.978 1.00 0.00 N ATOM 269 CZ ARG A 18 16.400 1.566 -2.531 1.00 0.00 C ATOM 270 NH1 ARG A 18 15.514 0.966 -3.286 1.00 0.00 N ATOM 271 NH2 ARG A 18 16.622 1.206 -1.284 1.00 0.00 N ATOM 0 H ARG A 18 18.575 7.558 -4.591 1.00 0.00 H new ATOM 0 HA ARG A 18 17.044 6.848 -2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.280 6.679 -4.643 1.00 0.00 H new ATOM 0 HB3 ARG A 18 17.673 5.731 -5.126 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.706 4.621 -3.104 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.349 4.552 -4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.693 2.735 -5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.071 3.673 -4.502 1.00 0.00 H new ATOM 0 HE ARG A 18 17.815 2.906 -2.325 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.355 1.288 -4.241 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.982 0.176 -2.919 1.00 0.00 H new ATOM 0 HH21 ARG A 18 17.306 1.712 -0.721 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.110 0.421 -0.881 1.00 0.00 H new ATOM 285 N ALA A 19 19.760 5.233 -2.271 1.00 0.00 N ATOM 286 CA ALA A 19 20.573 4.224 -1.587 1.00 0.00 C ATOM 287 C ALA A 19 21.467 4.828 -0.482 1.00 0.00 C ATOM 288 O ALA A 19 22.328 4.153 0.075 1.00 0.00 O ATOM 289 CB ALA A 19 21.358 3.468 -2.657 1.00 0.00 C ATOM 0 H ALA A 19 20.327 5.881 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 19 19.931 3.527 -1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 19 21.977 2.706 -2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 19 20.664 2.993 -3.350 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.994 4.165 -3.202 1.00 0.00 H new ATOM 295 N PHE A 20 21.213 6.096 -0.138 1.00 0.00 N ATOM 296 CA PHE A 20 21.743 6.835 1.003 1.00 0.00 C ATOM 297 C PHE A 20 20.623 7.058 2.054 1.00 0.00 C ATOM 298 O PHE A 20 20.874 7.603 3.123 1.00 0.00 O ATOM 299 CB PHE A 20 22.321 8.161 0.476 1.00 0.00 C ATOM 300 CG PHE A 20 23.297 8.101 -0.695 1.00 0.00 C ATOM 301 CD1 PHE A 20 24.138 6.981 -0.892 1.00 0.00 C ATOM 302 CD2 PHE A 20 23.352 9.179 -1.609 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.964 6.905 -2.034 1.00 0.00 C ATOM 304 CE2 PHE A 20 24.178 9.105 -2.750 1.00 0.00 C ATOM 305 CZ PHE A 20 24.976 7.962 -2.968 1.00 0.00 C ATOM 0 H PHE A 20 20.583 6.672 -0.696 1.00 0.00 H new ATOM 0 HA PHE A 20 22.536 6.278 1.503 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.485 8.796 0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.824 8.659 1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.148 6.181 -0.166 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.758 10.064 -1.432 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.587 6.037 -2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 20 24.200 9.922 -3.456 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.596 7.896 -3.850 1.00 0.00 H new ATOM 315 N TYR A 21 19.398 6.576 1.769 1.00 0.00 N ATOM 316 CA TYR A 21 18.154 6.555 2.552 1.00 0.00 C ATOM 317 C TYR A 21 18.228 6.181 4.037 1.00 0.00 C ATOM 318 O TYR A 21 17.227 6.332 4.730 1.00 0.00 O ATOM 319 CB TYR A 21 17.277 5.449 1.898 1.00 0.00 C ATOM 320 CG TYR A 21 16.095 5.946 1.140 1.00 0.00 C ATOM 321 CD1 TYR A 21 16.326 6.829 0.067 1.00 0.00 C ATOM 322 CD2 TYR A 21 14.772 5.564 1.459 1.00 0.00 C ATOM 323 CE1 TYR A 21 15.247 7.445 -0.594 1.00 0.00 C ATOM 324 CE2 TYR A 21 13.693 6.158 0.776 1.00 0.00 C ATOM 325 CZ TYR A 21 13.940 7.103 -0.237 1.00 0.00 C ATOM 326 OH TYR A 21 12.892 7.670 -0.893 1.00 0.00 O ATOM 0 H TYR A 21 19.241 6.135 0.863 1.00 0.00 H new ATOM 0 HA TYR A 21 17.792 7.583 2.535 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.902 4.863 1.224 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.930 4.773 2.679 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.338 7.035 -0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.590 4.821 2.222 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.427 8.175 -1.369 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.678 5.889 1.029 1.00 0.00 H new ATOM 0 HH TYR A 21 12.051 7.326 -0.526 1.00 0.00 H new ATOM 336 N THR A 22 19.388 5.727 4.509 1.00 0.00 N ATOM 337 CA THR A 22 19.608 5.073 5.809 1.00 0.00 C ATOM 338 C THR A 22 19.272 3.574 5.720 1.00 0.00 C ATOM 339 O THR A 22 18.278 3.180 5.133 1.00 0.00 O ATOM 340 CB THR A 22 18.980 5.792 7.028 1.00 0.00 C ATOM 341 OG1 THR A 22 17.628 5.457 7.209 1.00 0.00 O ATOM 342 CG2 THR A 22 19.103 7.324 6.974 1.00 0.00 C ATOM 0 H THR A 22 20.250 5.807 3.969 1.00 0.00 H new ATOM 0 HA THR A 22 20.673 5.163 6.021 1.00 0.00 H new ATOM 0 HB THR A 22 19.563 5.433 7.876 1.00 0.00 H new ATOM 0 HG1 THR A 22 17.080 5.945 6.559 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.641 7.758 7.861 1.00 0.00 H new ATOM 0 HG22 THR A 22 20.156 7.604 6.940 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.600 7.698 6.083 1.00 0.00 H new ATOM 350 N THR A 23 20.080 2.702 6.318 1.00 0.00 N ATOM 351 CA THR A 23 20.062 1.232 6.120 1.00 0.00 C ATOM 352 C THR A 23 18.660 0.630 6.267 1.00 0.00 C ATOM 353 O THR A 23 18.076 0.155 5.292 1.00 0.00 O ATOM 354 CB THR A 23 20.990 0.548 7.145 1.00 0.00 C ATOM 355 OG1 THR A 23 20.683 0.978 8.459 1.00 0.00 O ATOM 356 CG2 THR A 23 22.465 0.833 6.854 1.00 0.00 C ATOM 0 H THR A 23 20.796 2.998 6.981 1.00 0.00 H new ATOM 0 HA THR A 23 20.405 1.055 5.101 1.00 0.00 H new ATOM 0 HB THR A 23 20.823 -0.526 7.061 1.00 0.00 H new ATOM 0 HG1 THR A 23 21.280 0.533 9.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 23.086 0.334 7.598 1.00 0.00 H new ATOM 0 HG22 THR A 23 22.718 0.461 5.861 1.00 0.00 H new ATOM 0 HG23 THR A 23 22.643 1.908 6.895 1.00 0.00 H new ATOM 364 N GLY A 24 18.097 0.703 7.471 1.00 0.00 N ATOM 365 CA GLY A 24 16.691 0.391 7.742 1.00 0.00 C ATOM 366 C GLY A 24 15.716 0.875 6.644 1.00 0.00 C ATOM 367 O GLY A 24 14.828 0.129 6.229 1.00 0.00 O ATOM 0 H GLY A 24 18.614 0.986 8.304 1.00 0.00 H new ATOM 0 HA2 GLY A 24 16.585 -0.688 7.858 1.00 0.00 H new ATOM 0 HA3 GLY A 24 16.406 0.843 8.692 1.00 0.00 H new ATOM 371 N GLU A 25 15.893 2.104 6.130 1.00 0.00 N ATOM 372 CA GLU A 25 15.034 2.706 5.129 1.00 0.00 C ATOM 373 C GLU A 25 15.286 2.122 3.729 1.00 0.00 C ATOM 374 O GLU A 25 14.354 1.748 3.031 1.00 0.00 O ATOM 375 CB GLU A 25 15.332 4.193 5.173 1.00 0.00 C ATOM 376 CG GLU A 25 14.335 5.075 5.948 1.00 0.00 C ATOM 377 CD GLU A 25 14.381 4.893 7.466 1.00 0.00 C ATOM 378 OE1 GLU A 25 14.641 5.842 8.193 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.084 3.668 7.957 1.00 0.00 O ATOM 0 H GLU A 25 16.661 2.712 6.415 1.00 0.00 H new ATOM 0 HA GLU A 25 13.984 2.502 5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.320 4.329 5.613 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.386 4.560 4.148 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.534 6.121 5.713 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.326 4.856 5.598 1.00 0.00 H new ATOM 387 N ILE A 26 16.559 2.025 3.331 1.00 0.00 N ATOM 388 CA ILE A 26 17.059 1.468 2.078 1.00 0.00 C ATOM 389 C ILE A 26 16.492 0.043 1.883 1.00 0.00 C ATOM 390 O ILE A 26 15.934 -0.282 0.827 1.00 0.00 O ATOM 391 CB ILE A 26 18.615 1.459 2.137 1.00 0.00 C ATOM 392 CG1 ILE A 26 19.263 2.859 2.120 1.00 0.00 C ATOM 393 CG2 ILE A 26 19.195 0.695 0.953 1.00 0.00 C ATOM 394 CD1 ILE A 26 20.743 2.897 2.526 1.00 0.00 C ATOM 0 H ILE A 26 17.319 2.360 3.923 1.00 0.00 H new ATOM 0 HA ILE A 26 16.739 2.070 1.228 1.00 0.00 H new ATOM 0 HB ILE A 26 18.844 0.983 3.091 1.00 0.00 H new ATOM 0 HG12 ILE A 26 19.167 3.275 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 26 18.702 3.510 2.790 1.00 0.00 H new ATOM 0 HG21 ILE A 26 20.283 0.701 1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.836 -0.334 0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.881 1.171 0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.106 3.924 2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.852 2.517 3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 26 21.324 2.277 1.843 1.00 0.00 H new ATOM 406 N ILE A 27 16.620 -0.779 2.932 1.00 0.00 N ATOM 407 CA ILE A 27 16.111 -2.145 3.068 1.00 0.00 C ATOM 408 C ILE A 27 14.574 -2.154 3.082 1.00 0.00 C ATOM 409 O ILE A 27 13.973 -2.855 2.274 1.00 0.00 O ATOM 410 CB ILE A 27 16.750 -2.820 4.303 1.00 0.00 C ATOM 411 CG1 ILE A 27 18.183 -3.325 4.008 1.00 0.00 C ATOM 412 CG2 ILE A 27 15.940 -4.024 4.816 1.00 0.00 C ATOM 413 CD1 ILE A 27 19.072 -2.359 3.212 1.00 0.00 C ATOM 0 H ILE A 27 17.120 -0.482 3.770 1.00 0.00 H new ATOM 0 HA ILE A 27 16.400 -2.739 2.201 1.00 0.00 H new ATOM 0 HB ILE A 27 16.766 -2.040 5.065 1.00 0.00 H new ATOM 0 HG12 ILE A 27 18.674 -3.546 4.956 1.00 0.00 H new ATOM 0 HG13 ILE A 27 18.113 -4.264 3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 27 16.439 -4.455 5.684 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.940 -3.696 5.099 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.867 -4.775 4.029 1.00 0.00 H new ATOM 0 HD11 ILE A 27 20.053 -2.809 3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 27 18.613 -2.155 2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 27 19.182 -1.426 3.765 1.00 0.00 H new ATOM 425 N GLY A 28 13.924 -1.352 3.941 1.00 0.00 N ATOM 426 CA GLY A 28 12.467 -1.144 3.906 1.00 0.00 C ATOM 427 C GLY A 28 11.931 -0.891 2.482 1.00 0.00 C ATOM 428 O GLY A 28 11.086 -1.630 1.976 1.00 0.00 O ATOM 0 H GLY A 28 14.394 -0.829 4.680 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.970 -2.019 4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.211 -0.296 4.541 1.00 0.00 H new ATOM 432 N ASP A 29 12.504 0.108 1.801 1.00 0.00 N ATOM 433 CA ASP A 29 12.258 0.472 0.407 1.00 0.00 C ATOM 434 C ASP A 29 12.451 -0.708 -0.542 1.00 0.00 C ATOM 435 O ASP A 29 11.585 -1.014 -1.355 1.00 0.00 O ATOM 436 CB ASP A 29 13.197 1.628 0.016 1.00 0.00 C ATOM 437 CG ASP A 29 12.657 2.477 -1.129 1.00 0.00 C ATOM 438 OD1 ASP A 29 12.204 3.594 -0.917 1.00 0.00 O ATOM 439 OD2 ASP A 29 12.716 1.926 -2.364 1.00 0.00 O ATOM 0 H ASP A 29 13.194 0.719 2.238 1.00 0.00 H new ATOM 0 HA ASP A 29 11.218 0.784 0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 29 13.362 2.264 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 29 14.167 1.220 -0.268 1.00 0.00 H new ATOM 445 N ILE A 30 13.600 -1.373 -0.414 1.00 0.00 N ATOM 446 CA ILE A 30 13.855 -2.648 -1.088 1.00 0.00 C ATOM 447 C ILE A 30 12.717 -3.673 -0.865 1.00 0.00 C ATOM 448 O ILE A 30 12.232 -4.244 -1.838 1.00 0.00 O ATOM 449 CB ILE A 30 15.266 -3.162 -0.732 1.00 0.00 C ATOM 450 CG1 ILE A 30 16.312 -2.471 -1.633 1.00 0.00 C ATOM 451 CG2 ILE A 30 15.414 -4.691 -0.841 1.00 0.00 C ATOM 452 CD1 ILE A 30 17.752 -2.622 -1.124 1.00 0.00 C ATOM 0 H ILE A 30 14.378 -1.045 0.158 1.00 0.00 H new ATOM 0 HA ILE A 30 13.849 -2.487 -2.166 1.00 0.00 H new ATOM 0 HB ILE A 30 15.432 -2.911 0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.245 -2.886 -2.639 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.071 -1.411 -1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.432 -4.978 -0.576 1.00 0.00 H new ATOM 0 HG22 ILE A 30 14.712 -5.174 -0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.203 -5.005 -1.863 1.00 0.00 H new ATOM 0 HD11 ILE A 30 18.434 -2.113 -1.805 1.00 0.00 H new ATOM 0 HD12 ILE A 30 17.835 -2.181 -0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 30 18.011 -3.680 -1.075 1.00 0.00 H new ATOM 464 N ARG A 31 12.232 -3.875 0.373 1.00 0.00 N ATOM 465 CA ARG A 31 11.077 -4.739 0.642 1.00 0.00 C ATOM 466 C ARG A 31 9.829 -4.299 -0.146 1.00 0.00 C ATOM 467 O ARG A 31 9.218 -5.116 -0.835 1.00 0.00 O ATOM 468 CB ARG A 31 10.755 -4.877 2.145 1.00 0.00 C ATOM 469 CG ARG A 31 11.912 -5.227 3.096 1.00 0.00 C ATOM 470 CD ARG A 31 12.921 -6.234 2.532 1.00 0.00 C ATOM 471 NE ARG A 31 13.866 -6.630 3.588 1.00 0.00 N ATOM 472 CZ ARG A 31 14.804 -7.558 3.558 1.00 0.00 C ATOM 473 NH1 ARG A 31 14.972 -8.285 2.480 1.00 0.00 N ATOM 474 NH2 ARG A 31 15.562 -7.728 4.620 1.00 0.00 N ATOM 0 H ARG A 31 12.629 -3.445 1.208 1.00 0.00 H new ATOM 0 HA ARG A 31 11.369 -5.729 0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.317 -3.937 2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.988 -5.643 2.254 1.00 0.00 H new ATOM 0 HG2 ARG A 31 12.441 -4.310 3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.496 -5.628 4.020 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.399 -7.111 2.149 1.00 0.00 H new ATOM 0 HD3 ARG A 31 13.461 -5.793 1.694 1.00 0.00 H new ATOM 0 HE ARG A 31 13.785 -6.116 4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.378 -8.133 1.665 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.697 -9.002 2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.419 -7.148 5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.292 -8.440 4.617 1.00 0.00 H new ATOM 488 N GLN A 32 9.476 -3.004 -0.083 1.00 0.00 N ATOM 489 CA GLN A 32 8.436 -2.435 -0.947 1.00 0.00 C ATOM 490 C GLN A 32 8.674 -2.686 -2.453 1.00 0.00 C ATOM 491 O GLN A 32 7.766 -3.116 -3.160 1.00 0.00 O ATOM 492 CB GLN A 32 8.105 -0.965 -0.637 1.00 0.00 C ATOM 493 CG GLN A 32 8.326 -0.521 0.820 1.00 0.00 C ATOM 494 CD GLN A 32 7.541 0.733 1.190 1.00 0.00 C ATOM 495 OE1 GLN A 32 7.078 0.892 2.310 1.00 0.00 O ATOM 496 NE2 GLN A 32 7.356 1.651 0.258 1.00 0.00 N ATOM 0 H GLN A 32 9.898 -2.333 0.559 1.00 0.00 H new ATOM 0 HA GLN A 32 7.538 -2.997 -0.692 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.710 -0.332 -1.286 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.062 -0.784 -0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.038 -1.333 1.488 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.388 -0.338 0.980 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.744 1.515 -0.676 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.826 2.495 0.472 1.00 0.00 H new ATOM 505 N ALA A 33 9.912 -2.551 -2.945 1.00 0.00 N ATOM 506 CA ALA A 33 10.255 -2.654 -4.371 1.00 0.00 C ATOM 507 C ALA A 33 10.211 -4.092 -4.949 1.00 0.00 C ATOM 508 O ALA A 33 10.772 -4.357 -6.010 1.00 0.00 O ATOM 509 CB ALA A 33 11.626 -1.999 -4.579 1.00 0.00 C ATOM 0 H ALA A 33 10.720 -2.363 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 33 9.483 -2.129 -4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 33 11.904 -2.063 -5.631 1.00 0.00 H new ATOM 0 HB2 ALA A 33 11.578 -0.952 -4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.372 -2.516 -3.975 1.00 0.00 H new ATOM 515 N HIS A 34 9.483 -4.998 -4.283 1.00 0.00 N ATOM 516 CA HIS A 34 9.089 -6.336 -4.714 1.00 0.00 C ATOM 517 C HIS A 34 7.570 -6.445 -5.021 1.00 0.00 C ATOM 518 O HIS A 34 7.107 -7.452 -5.551 1.00 0.00 O ATOM 519 CB HIS A 34 9.529 -7.354 -3.649 1.00 0.00 C ATOM 520 CG HIS A 34 10.985 -7.255 -3.250 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.394 -7.353 -1.931 1.00 0.00 N ATOM 522 CD2 HIS A 34 12.134 -7.000 -3.964 1.00 0.00 C ATOM 523 CE1 HIS A 34 12.728 -7.200 -1.912 1.00 0.00 C ATOM 524 NE2 HIS A 34 13.245 -7.000 -3.123 1.00 0.00 N ATOM 0 H HIS A 34 9.127 -4.791 -3.350 1.00 0.00 H new ATOM 0 HA HIS A 34 9.592 -6.556 -5.656 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.912 -7.221 -2.760 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.336 -8.359 -4.024 1.00 0.00 H new ATOM 0 HD2 HIS A 34 12.169 -6.824 -5.029 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.320 -7.235 -1.009 1.00 0.00 H new ATOM 0 HE2 HIS A 34 14.225 -6.876 -3.376 1.00 0.00 H new ATOM 533 N CYS A 35 6.809 -5.378 -4.737 1.00 0.00 N ATOM 534 CA CYS A 35 5.411 -5.101 -5.087 1.00 0.00 C ATOM 535 C CYS A 35 5.019 -5.559 -6.510 1.00 0.00 C ATOM 536 O CYS A 35 5.356 -4.909 -7.495 1.00 0.00 O ATOM 537 CB CYS A 35 5.282 -3.582 -4.906 1.00 0.00 C ATOM 538 SG CYS A 35 3.752 -2.688 -5.212 1.00 0.00 S ATOM 539 OXT CYS A 35 4.281 -6.691 -6.615 1.00 0.00 O ATOM 0 H CYS A 35 7.202 -4.606 -4.198 1.00 0.00 H new ATOM 0 HA CYS A 35 4.724 -5.665 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.565 -3.368 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.039 -3.128 -5.546 1.00 0.00 H new