USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 226 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0417 X(o=-0.042,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0591 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.649 -13.651 5.701 1.00 0.00 N HETATM 2 CA PCA A 1 5.180 -12.610 4.821 1.00 0.00 C HETATM 3 CB PCA A 1 4.032 -12.459 3.806 1.00 0.00 C HETATM 4 CG PCA A 1 2.944 -13.358 4.126 1.00 0.00 C HETATM 5 CD PCA A 1 3.418 -14.109 5.371 1.00 0.00 C HETATM 6 OE PCA A 1 2.772 -14.977 5.956 1.00 0.00 O HETATM 7 C PCA A 1 5.446 -11.301 5.566 1.00 0.00 C HETATM 8 O PCA A 1 4.985 -11.114 6.697 1.00 0.00 O HETATM 0 H2 PCA A 1 4.484 -14.519 5.152 1.00 0.00 H new HETATM 0 HA PCA A 1 6.144 -12.860 4.378 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.672 -11.430 3.807 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.399 -12.667 2.801 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.022 -12.811 4.320 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.741 -14.043 3.303 1.00 0.00 H new ATOM 15 N ASP A 2 6.193 -10.403 4.916 1.00 0.00 N ATOM 16 CA ASP A 2 6.534 -9.105 5.491 1.00 0.00 C ATOM 17 C ASP A 2 5.790 -7.988 4.762 1.00 0.00 C ATOM 18 O ASP A 2 6.213 -7.522 3.696 1.00 0.00 O ATOM 19 CB ASP A 2 8.052 -8.872 5.443 1.00 0.00 C ATOM 20 CG ASP A 2 8.812 -9.772 6.400 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.013 -9.365 7.564 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.205 -10.882 5.986 1.00 0.00 O ATOM 0 H ASP A 2 6.575 -10.557 3.983 1.00 0.00 H new ATOM 0 HA ASP A 2 6.224 -9.098 6.536 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.410 -9.043 4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.264 -7.830 5.684 1.00 0.00 H new ATOM 27 N CYS A 3 4.657 -7.587 5.344 1.00 0.00 N ATOM 28 CA CYS A 3 3.811 -6.529 4.787 1.00 0.00 C ATOM 29 C CYS A 3 4.334 -5.128 5.149 1.00 0.00 C ATOM 30 O CYS A 3 4.930 -4.947 6.213 1.00 0.00 O ATOM 31 CB CYS A 3 2.376 -6.676 5.291 1.00 0.00 C ATOM 32 SG CYS A 3 1.583 -8.259 4.859 1.00 0.00 S ATOM 0 H CYS A 3 4.301 -7.986 6.213 1.00 0.00 H new ATOM 0 HA CYS A 3 3.836 -6.635 3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.372 -6.566 6.375 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.776 -5.861 4.886 1.00 0.00 H new ATOM 37 N PRO A 4 4.112 -4.118 4.256 1.00 0.00 N ATOM 38 CA PRO A 4 4.552 -2.722 4.482 1.00 0.00 C ATOM 39 C PRO A 4 3.776 -2.012 5.603 1.00 0.00 C ATOM 40 O PRO A 4 2.709 -2.476 6.017 1.00 0.00 O ATOM 41 CB PRO A 4 4.268 -2.044 3.133 1.00 0.00 C ATOM 42 CG PRO A 4 3.189 -2.856 2.503 1.00 0.00 C ATOM 43 CD PRO A 4 3.437 -4.269 2.943 1.00 0.00 C ATOM 0 HA PRO A 4 5.594 -2.680 4.800 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.952 -1.010 3.272 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.161 -2.023 2.508 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.204 -2.514 2.821 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.220 -2.773 1.417 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.506 -4.829 3.034 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.063 -4.806 2.231 1.00 0.00 H new ATOM 51 N GLY A 5 4.331 -0.892 6.079 1.00 0.00 N ATOM 52 CA GLY A 5 3.692 -0.111 7.130 1.00 0.00 C ATOM 53 C GLY A 5 3.054 1.155 6.589 1.00 0.00 C ATOM 54 O GLY A 5 2.826 1.267 5.382 1.00 0.00 O ATOM 0 H GLY A 5 5.219 -0.511 5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.932 -0.718 7.622 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.431 0.150 7.888 1.00 0.00 H new ATOM 58 N GLU A 6 2.772 2.114 7.483 1.00 0.00 N ATOM 59 CA GLU A 6 2.156 3.392 7.100 1.00 0.00 C ATOM 60 C GLU A 6 3.199 4.345 6.498 1.00 0.00 C ATOM 61 O GLU A 6 4.203 4.669 7.142 1.00 0.00 O ATOM 62 CB GLU A 6 1.474 4.034 8.320 1.00 0.00 C ATOM 63 CG GLU A 6 0.489 5.151 7.980 1.00 0.00 C ATOM 64 CD GLU A 6 -0.136 5.773 9.214 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.166 5.249 9.687 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.406 6.785 9.707 1.00 0.00 O ATOM 0 H GLU A 6 2.962 2.027 8.481 1.00 0.00 H new ATOM 0 HA GLU A 6 1.402 3.198 6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.947 3.258 8.876 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.243 4.433 8.982 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.004 5.924 7.410 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.298 4.754 7.339 1.00 0.00 H new ATOM 73 N GLY A 7 2.940 4.776 5.258 1.00 0.00 N ATOM 74 CA GLY A 7 3.846 5.684 4.562 1.00 0.00 C ATOM 75 C GLY A 7 4.864 4.956 3.697 1.00 0.00 C ATOM 76 O GLY A 7 5.995 5.424 3.539 1.00 0.00 O ATOM 0 H GLY A 7 2.114 4.510 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.264 6.362 3.937 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.371 6.297 5.294 1.00 0.00 H new ATOM 80 N GLU A 8 4.454 3.811 3.141 1.00 0.00 N ATOM 81 CA GLU A 8 5.319 2.999 2.285 1.00 0.00 C ATOM 82 C GLU A 8 4.617 2.687 0.958 1.00 0.00 C ATOM 83 O GLU A 8 3.399 2.854 0.840 1.00 0.00 O ATOM 84 CB GLU A 8 5.705 1.702 3.010 1.00 0.00 C ATOM 85 CG GLU A 8 7.084 1.174 2.639 1.00 0.00 C ATOM 86 CD GLU A 8 7.437 -0.104 3.374 1.00 0.00 C ATOM 87 OE1 GLU A 8 7.942 -0.014 4.513 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.209 -1.195 2.811 1.00 0.00 O ATOM 0 H GLU A 8 3.519 3.425 3.272 1.00 0.00 H new ATOM 0 HA GLU A 8 6.227 3.561 2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.670 1.875 4.086 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.962 0.937 2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.123 0.993 1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.832 1.935 2.861 1.00 0.00 H new ATOM 95 N GLN A 9 5.396 2.226 -0.032 1.00 0.00 N ATOM 96 CA GLN A 9 4.866 1.895 -1.359 1.00 0.00 C ATOM 97 C GLN A 9 4.217 0.506 -1.374 1.00 0.00 C ATOM 98 O GLN A 9 4.814 -0.476 -0.924 1.00 0.00 O ATOM 99 CB GLN A 9 5.988 1.967 -2.405 1.00 0.00 C ATOM 100 CG GLN A 9 5.493 2.084 -3.843 1.00 0.00 C ATOM 101 CD GLN A 9 6.625 2.074 -4.852 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.160 3.122 -5.213 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.996 0.885 -5.313 1.00 0.00 N ATOM 0 H GLN A 9 6.400 2.074 0.065 1.00 0.00 H new ATOM 0 HA GLN A 9 4.095 2.625 -1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.625 2.823 -2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.609 1.076 -2.317 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.813 1.260 -4.057 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.921 3.006 -3.953 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.525 0.042 -4.986 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.752 0.815 -5.994 1.00 0.00 H new ATOM 112 N CYS A 10 2.989 0.452 -1.899 1.00 0.00 N ATOM 113 CA CYS A 10 2.235 -0.794 -2.006 1.00 0.00 C ATOM 114 C CYS A 10 1.840 -1.053 -3.456 1.00 0.00 C ATOM 115 O CYS A 10 1.190 -0.215 -4.088 1.00 0.00 O ATOM 116 CB CYS A 10 0.988 -0.741 -1.118 1.00 0.00 C ATOM 117 SG CYS A 10 0.028 0.802 -1.269 1.00 0.00 S ATOM 0 H CYS A 10 2.494 1.268 -2.259 1.00 0.00 H new ATOM 0 HA CYS A 10 2.870 -1.613 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.342 -1.583 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.290 -0.867 -0.078 1.00 0.00 H new ATOM 122 N ASP A 11 2.236 -2.219 -3.976 1.00 0.00 N ATOM 123 CA ASP A 11 1.934 -2.589 -5.362 1.00 0.00 C ATOM 124 C ASP A 11 0.767 -3.576 -5.436 1.00 0.00 C ATOM 125 O ASP A 11 0.475 -4.282 -4.466 1.00 0.00 O ATOM 126 CB ASP A 11 3.183 -3.152 -6.077 1.00 0.00 C ATOM 127 CG ASP A 11 3.867 -4.291 -5.333 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.268 -5.383 -5.238 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.001 -4.087 -4.852 1.00 0.00 O ATOM 0 H ASP A 11 2.765 -2.921 -3.459 1.00 0.00 H new ATOM 0 HA ASP A 11 1.632 -1.681 -5.883 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.894 -3.502 -7.068 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.901 -2.344 -6.221 1.00 0.00 H new ATOM 134 N VAL A 12 0.112 -3.610 -6.603 1.00 0.00 N ATOM 135 CA VAL A 12 -1.040 -4.495 -6.845 1.00 0.00 C ATOM 136 C VAL A 12 -0.606 -5.905 -7.301 1.00 0.00 C ATOM 137 O VAL A 12 -1.424 -6.679 -7.813 1.00 0.00 O ATOM 138 CB VAL A 12 -2.033 -3.879 -7.884 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.830 -2.745 -7.256 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.322 -3.385 -9.149 1.00 0.00 C ATOM 0 H VAL A 12 0.362 -3.029 -7.404 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.555 -4.593 -5.889 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.714 -4.676 -8.182 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.515 -2.329 -7.995 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.398 -3.126 -6.408 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.148 -1.966 -6.915 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.055 -2.966 -9.838 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.595 -2.618 -8.882 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.809 -4.219 -9.627 1.00 0.00 H new ATOM 150 N GLU A 13 0.676 -6.233 -7.089 1.00 0.00 N ATOM 151 CA GLU A 13 1.219 -7.534 -7.483 1.00 0.00 C ATOM 152 C GLU A 13 1.316 -8.491 -6.292 1.00 0.00 C ATOM 153 O GLU A 13 0.631 -9.518 -6.271 1.00 0.00 O ATOM 154 CB GLU A 13 2.592 -7.370 -8.153 1.00 0.00 C ATOM 155 CG GLU A 13 2.527 -6.790 -9.558 1.00 0.00 C ATOM 156 CD GLU A 13 3.897 -6.641 -10.191 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.352 -7.597 -10.854 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.514 -5.568 -10.024 1.00 0.00 O ATOM 0 H GLU A 13 1.354 -5.613 -6.646 1.00 0.00 H new ATOM 0 HA GLU A 13 0.528 -7.971 -8.204 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.213 -6.724 -7.532 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.084 -8.342 -8.194 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.909 -7.433 -10.185 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.039 -5.816 -9.523 1.00 0.00 H new ATOM 165 N PHE A 14 2.167 -8.157 -5.301 1.00 0.00 N ATOM 166 CA PHE A 14 2.356 -9.013 -4.119 1.00 0.00 C ATOM 167 C PHE A 14 2.741 -8.212 -2.863 1.00 0.00 C ATOM 168 O PHE A 14 2.978 -8.803 -1.801 1.00 0.00 O ATOM 169 CB PHE A 14 3.434 -10.073 -4.409 1.00 0.00 C ATOM 170 CG PHE A 14 3.210 -11.372 -3.689 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.417 -12.360 -4.249 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.789 -11.601 -2.452 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.207 -13.556 -3.587 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.583 -12.793 -1.785 1.00 0.00 C ATOM 175 CZ PHE A 14 2.791 -13.772 -2.352 1.00 0.00 C ATOM 0 H PHE A 14 2.729 -7.306 -5.298 1.00 0.00 H new ATOM 0 HA PHE A 14 1.400 -9.494 -3.915 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.466 -10.263 -5.482 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.409 -9.674 -4.127 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.958 -12.195 -5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.409 -10.839 -2.004 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.588 -14.320 -4.034 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.041 -12.959 -0.821 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.628 -14.704 -1.832 1.00 0.00 H new ATOM 185 N ASN A 15 2.784 -6.878 -2.970 1.00 0.00 N ATOM 186 CA ASN A 15 3.153 -6.033 -1.831 1.00 0.00 C ATOM 187 C ASN A 15 2.031 -5.026 -1.471 1.00 0.00 C ATOM 188 O ASN A 15 2.174 -3.818 -1.710 1.00 0.00 O ATOM 189 CB ASN A 15 4.480 -5.312 -2.120 1.00 0.00 C ATOM 190 CG ASN A 15 5.228 -4.925 -0.855 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.042 -5.694 -0.342 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.954 -3.729 -0.348 1.00 0.00 N ATOM 0 H ASN A 15 2.570 -6.366 -3.826 1.00 0.00 H new ATOM 0 HA ASN A 15 3.287 -6.676 -0.961 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.114 -5.957 -2.728 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.281 -4.416 -2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.425 -3.414 0.500 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.272 -3.125 -0.807 1.00 0.00 H new ATOM 199 N PRO A 16 0.878 -5.512 -0.915 1.00 0.00 N ATOM 200 CA PRO A 16 -0.236 -4.654 -0.495 1.00 0.00 C ATOM 201 C PRO A 16 -0.136 -4.270 0.990 1.00 0.00 C ATOM 202 O PRO A 16 0.702 -4.817 1.713 1.00 0.00 O ATOM 203 CB PRO A 16 -1.468 -5.547 -0.741 1.00 0.00 C ATOM 204 CG PRO A 16 -0.954 -6.947 -0.965 1.00 0.00 C ATOM 205 CD PRO A 16 0.529 -6.929 -0.694 1.00 0.00 C ATOM 0 HA PRO A 16 -0.262 -3.707 -1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.145 -5.516 0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.031 -5.199 -1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.457 -7.652 -0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.154 -7.271 -1.986 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.760 -7.250 0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.073 -7.591 -1.368 1.00 0.00 H new ATOM 213 N CYS A 17 -0.993 -3.340 1.442 1.00 0.00 N ATOM 214 CA CYS A 17 -0.994 -2.914 2.847 1.00 0.00 C ATOM 215 C CYS A 17 -1.863 -3.859 3.691 1.00 0.00 C ATOM 216 O CYS A 17 -3.097 -3.831 3.603 1.00 0.00 O ATOM 217 CB CYS A 17 -1.493 -1.465 2.988 1.00 0.00 C ATOM 218 SG CYS A 17 -0.782 -0.291 1.785 1.00 0.00 S ATOM 0 H CYS A 17 -1.688 -2.873 0.859 1.00 0.00 H new ATOM 0 HA CYS A 17 0.032 -2.956 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.578 -1.457 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.267 -1.114 3.995 1.00 0.00 H new ATOM 223 N CYS A 18 -1.202 -4.710 4.493 1.00 0.00 N ATOM 224 CA CYS A 18 -1.894 -5.677 5.358 1.00 0.00 C ATOM 225 C CYS A 18 -2.440 -5.025 6.649 1.00 0.00 C ATOM 226 O CYS A 18 -3.555 -5.361 7.058 1.00 0.00 O ATOM 227 CB CYS A 18 -0.978 -6.852 5.712 1.00 0.00 C ATOM 228 SG CYS A 18 -0.283 -7.717 4.264 1.00 0.00 S ATOM 0 H CYS A 18 -0.185 -4.747 4.559 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.746 -6.049 4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.159 -6.486 6.331 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.538 -7.567 6.314 1.00 0.00 H new ATOM 233 N PRO A 19 -1.687 -4.086 7.325 1.00 0.00 N ATOM 234 CA PRO A 19 -2.174 -3.418 8.556 1.00 0.00 C ATOM 235 C PRO A 19 -3.347 -2.450 8.250 1.00 0.00 C ATOM 236 O PRO A 19 -3.768 -2.379 7.092 1.00 0.00 O ATOM 237 CB PRO A 19 -0.930 -2.661 9.073 1.00 0.00 C ATOM 238 CG PRO A 19 0.226 -3.196 8.302 1.00 0.00 C ATOM 239 CD PRO A 19 -0.331 -3.598 6.975 1.00 0.00 C ATOM 0 HA PRO A 19 -2.573 -4.119 9.289 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.036 -1.587 8.922 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.793 -2.820 10.143 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.005 -2.442 8.189 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.678 -4.047 8.812 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.369 -2.758 6.281 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.270 -4.375 6.502 1.00 0.00 H new ATOM 247 N PRO A 20 -3.922 -1.706 9.262 1.00 0.00 N ATOM 248 CA PRO A 20 -5.054 -0.769 9.026 1.00 0.00 C ATOM 249 C PRO A 20 -4.706 0.449 8.135 1.00 0.00 C ATOM 250 O PRO A 20 -4.918 1.605 8.522 1.00 0.00 O ATOM 251 CB PRO A 20 -5.448 -0.314 10.447 1.00 0.00 C ATOM 252 CG PRO A 20 -4.835 -1.308 11.368 1.00 0.00 C ATOM 253 CD PRO A 20 -3.567 -1.741 10.702 1.00 0.00 C ATOM 0 HA PRO A 20 -5.853 -1.264 8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.080 0.691 10.653 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.531 -0.287 10.564 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.635 -0.867 12.344 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.501 -2.155 11.531 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.740 -1.069 10.931 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.264 -2.739 11.020 1.00 0.00 H new ATOM 261 N LEU A 21 -4.186 0.168 6.932 1.00 0.00 N ATOM 262 CA LEU A 21 -3.831 1.206 5.960 1.00 0.00 C ATOM 263 C LEU A 21 -4.353 0.832 4.575 1.00 0.00 C ATOM 264 O LEU A 21 -4.572 -0.347 4.281 1.00 0.00 O ATOM 265 CB LEU A 21 -2.303 1.430 5.894 1.00 0.00 C ATOM 266 CG LEU A 21 -1.590 1.976 7.158 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.354 3.117 7.826 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.312 0.857 8.150 1.00 0.00 C ATOM 0 H LEU A 21 -4.001 -0.781 6.608 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.296 2.135 6.290 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.838 0.480 5.633 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.102 2.119 5.074 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.640 2.392 6.823 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.806 3.457 8.704 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.462 3.943 7.123 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.341 2.766 8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.811 1.265 9.028 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.252 0.395 8.450 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.673 0.108 7.683 1.00 0.00 H new ATOM 280 N THR A 22 -4.544 1.849 3.733 1.00 0.00 N ATOM 281 CA THR A 22 -5.043 1.659 2.371 1.00 0.00 C ATOM 282 C THR A 22 -3.959 1.995 1.341 1.00 0.00 C ATOM 283 O THR A 22 -3.002 2.706 1.651 1.00 0.00 O ATOM 284 CB THR A 22 -6.331 2.498 2.114 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.772 2.342 0.758 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.130 3.981 2.418 1.00 0.00 C ATOM 0 H THR A 22 -4.358 2.822 3.975 1.00 0.00 H new ATOM 0 HA THR A 22 -5.306 0.607 2.260 1.00 0.00 H new ATOM 0 HB THR A 22 -7.093 2.119 2.795 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.582 2.874 0.614 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.056 4.521 2.223 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.852 4.103 3.465 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.338 4.378 1.784 1.00 0.00 H new ATOM 294 N CYS A 23 -4.127 1.485 0.121 1.00 0.00 N ATOM 295 CA CYS A 23 -3.168 1.722 -0.954 1.00 0.00 C ATOM 296 C CYS A 23 -3.645 2.849 -1.876 1.00 0.00 C ATOM 297 O CYS A 23 -4.569 2.666 -2.678 1.00 0.00 O ATOM 298 CB CYS A 23 -2.945 0.431 -1.746 1.00 0.00 C ATOM 299 SG CYS A 23 -1.377 0.382 -2.674 1.00 0.00 S ATOM 0 H CYS A 23 -4.921 0.904 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.221 2.033 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.973 -0.413 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.771 0.300 -2.445 1.00 0.00 H new ATOM 304 N ILE A 24 -3.014 4.021 -1.733 1.00 0.00 N ATOM 305 CA ILE A 24 -3.348 5.195 -2.539 1.00 0.00 C ATOM 306 C ILE A 24 -2.069 5.792 -3.153 1.00 0.00 C ATOM 307 O ILE A 24 -1.109 6.056 -2.424 1.00 0.00 O ATOM 308 CB ILE A 24 -4.091 6.300 -1.724 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.228 5.688 -0.884 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.639 7.386 -2.662 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.803 6.614 0.176 1.00 0.00 C ATOM 0 H ILE A 24 -2.264 4.179 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.026 4.855 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.375 6.761 -1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.031 5.381 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.857 4.786 -0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.154 8.147 -2.076 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.815 7.844 -3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.338 6.938 -3.368 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.597 6.099 0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.016 6.902 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.209 7.506 -0.301 1.00 0.00 H new ATOM 323 N PRO A 25 -2.039 6.021 -4.501 1.00 0.00 N ATOM 324 CA PRO A 25 -3.164 5.725 -5.425 1.00 0.00 C ATOM 325 C PRO A 25 -3.422 4.218 -5.625 1.00 0.00 C ATOM 326 O PRO A 25 -4.560 3.761 -5.477 1.00 0.00 O ATOM 327 CB PRO A 25 -2.728 6.391 -6.739 1.00 0.00 C ATOM 328 CG PRO A 25 -1.240 6.459 -6.665 1.00 0.00 C ATOM 329 CD PRO A 25 -0.909 6.661 -5.212 1.00 0.00 C ATOM 0 HA PRO A 25 -4.110 6.098 -5.032 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.054 5.811 -7.602 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.164 7.385 -6.841 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.788 5.543 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.856 7.280 -7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.042 6.198 -4.950 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.828 7.719 -4.963 1.00 0.00 H new ATOM 337 N GLY A 26 -2.363 3.461 -5.959 1.00 0.00 N ATOM 338 CA GLY A 26 -2.490 2.020 -6.163 1.00 0.00 C ATOM 339 C GLY A 26 -2.955 1.650 -7.563 1.00 0.00 C ATOM 340 O GLY A 26 -3.680 0.666 -7.735 1.00 0.00 O ATOM 0 H GLY A 26 -1.420 3.825 -6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.527 1.546 -5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.195 1.618 -5.435 1.00 0.00 H new ATOM 344 N ASP A 27 -2.535 2.442 -8.560 1.00 0.00 N ATOM 345 CA ASP A 27 -2.917 2.201 -9.957 1.00 0.00 C ATOM 346 C ASP A 27 -1.737 2.466 -10.920 1.00 0.00 C ATOM 347 O ASP A 27 -1.646 3.556 -11.501 1.00 0.00 O ATOM 348 CB ASP A 27 -4.129 3.069 -10.343 1.00 0.00 C ATOM 349 CG ASP A 27 -5.406 2.633 -9.648 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.127 1.782 -10.210 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.684 3.144 -8.542 1.00 0.00 O ATOM 0 H ASP A 27 -1.932 3.253 -8.424 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.193 1.151 -10.048 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.921 4.109 -10.092 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.274 3.024 -11.422 1.00 0.00 H new ATOM 356 N PRO A 28 -0.788 1.491 -11.094 1.00 0.00 N ATOM 357 CA PRO A 28 -0.784 0.171 -10.422 1.00 0.00 C ATOM 358 C PRO A 28 -0.188 0.225 -9.010 1.00 0.00 C ATOM 359 O PRO A 28 -0.622 -0.510 -8.119 1.00 0.00 O ATOM 360 CB PRO A 28 0.106 -0.699 -11.331 1.00 0.00 C ATOM 361 CG PRO A 28 0.569 0.182 -12.453 1.00 0.00 C ATOM 362 CD PRO A 28 0.364 1.601 -12.003 1.00 0.00 C ATOM 0 HA PRO A 28 -1.797 -0.210 -10.293 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.955 -1.096 -10.775 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.451 -1.553 -11.715 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.618 -0.003 -12.682 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.003 -0.021 -13.362 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.244 1.995 -11.495 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.156 2.265 -12.842 1.00 0.00 H new ATOM 370 N TYR A 29 0.808 1.106 -8.826 1.00 0.00 N ATOM 371 CA TYR A 29 1.489 1.273 -7.537 1.00 0.00 C ATOM 372 C TYR A 29 0.781 2.311 -6.670 1.00 0.00 C ATOM 373 O TYR A 29 0.100 3.207 -7.185 1.00 0.00 O ATOM 374 CB TYR A 29 2.948 1.693 -7.753 1.00 0.00 C ATOM 375 CG TYR A 29 3.785 0.670 -8.497 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.780 0.614 -9.887 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.578 -0.240 -7.809 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.539 -0.317 -10.567 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.341 -1.175 -8.483 1.00 0.00 C ATOM 380 CZ TYR A 29 5.318 -1.209 -9.861 1.00 0.00 C ATOM 381 OH TYR A 29 6.076 -2.139 -10.535 1.00 0.00 O ATOM 0 H TYR A 29 1.160 1.718 -9.562 1.00 0.00 H new ATOM 0 HA TYR A 29 1.462 0.313 -7.021 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.966 2.632 -8.306 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.407 1.885 -6.783 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.172 1.311 -10.444 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.599 -0.216 -6.729 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.523 -0.347 -11.646 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.952 -1.875 -7.933 1.00 0.00 H new ATOM 0 HH TYR A 29 6.567 -2.690 -9.890 1.00 0.00 H new ATOM 391 N GLY A 30 0.946 2.175 -5.354 1.00 0.00 N ATOM 392 CA GLY A 30 0.325 3.096 -4.421 1.00 0.00 C ATOM 393 C GLY A 30 1.111 3.247 -3.133 1.00 0.00 C ATOM 394 O GLY A 30 2.269 2.828 -3.053 1.00 0.00 O ATOM 0 H GLY A 30 1.502 1.439 -4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.222 4.072 -4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.681 2.747 -4.188 1.00 0.00 H new ATOM 398 N ILE A 31 0.473 3.855 -2.127 1.00 0.00 N ATOM 399 CA ILE A 31 1.094 4.076 -0.814 1.00 0.00 C ATOM 400 C ILE A 31 0.110 3.665 0.292 1.00 0.00 C ATOM 401 O ILE A 31 -1.105 3.686 0.086 1.00 0.00 O ATOM 402 CB ILE A 31 1.514 5.576 -0.605 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.182 6.200 -1.870 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.422 5.747 0.622 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.486 5.551 -2.336 1.00 0.00 C ATOM 0 H ILE A 31 -0.482 4.206 -2.198 1.00 0.00 H new ATOM 0 HA ILE A 31 1.997 3.467 -0.768 1.00 0.00 H new ATOM 0 HB ILE A 31 0.588 6.122 -0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.466 6.158 -2.691 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.376 7.254 -1.670 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.690 6.798 0.732 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.894 5.412 1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.327 5.153 0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.855 6.070 -3.221 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.229 5.616 -1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.305 4.504 -2.578 1.00 0.00 H new ATOM 417 N CYS A 32 0.645 3.298 1.462 1.00 0.00 N ATOM 418 CA CYS A 32 -0.181 2.891 2.605 1.00 0.00 C ATOM 419 C CYS A 32 -0.592 4.115 3.435 1.00 0.00 C ATOM 420 O CYS A 32 0.191 4.622 4.250 1.00 0.00 O ATOM 421 CB CYS A 32 0.573 1.873 3.473 1.00 0.00 C ATOM 422 SG CYS A 32 0.969 0.299 2.634 1.00 0.00 S ATOM 0 H CYS A 32 1.649 3.274 1.643 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.087 2.416 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.501 2.328 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.025 1.657 4.358 1.00 0.00 H new ATOM 427 N TYR A 33 -1.822 4.597 3.198 1.00 0.00 N ATOM 428 CA TYR A 33 -2.349 5.763 3.906 1.00 0.00 C ATOM 429 C TYR A 33 -3.384 5.354 4.952 1.00 0.00 C ATOM 430 O TYR A 33 -4.005 4.294 4.839 1.00 0.00 O ATOM 431 CB TYR A 33 -2.972 6.742 2.906 1.00 0.00 C ATOM 432 CG TYR A 33 -1.984 7.715 2.288 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.566 8.845 2.985 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.478 7.512 1.008 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.675 9.741 2.425 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.585 8.404 0.444 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.188 9.515 1.155 1.00 0.00 C ATOM 438 OH TYR A 33 0.700 10.405 0.595 1.00 0.00 O ATOM 0 H TYR A 33 -2.467 4.193 2.519 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.522 6.250 4.423 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.451 6.174 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.756 7.308 3.409 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.944 9.025 3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.788 6.643 0.446 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.362 10.613 2.979 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.200 8.230 -0.550 1.00 0.00 H new ATOM 0 HH TYR A 33 0.947 10.100 -0.303 1.00 0.00 H new ATOM 448 N ILE A 34 -3.562 6.209 5.968 1.00 0.00 N ATOM 449 CA ILE A 34 -4.520 5.955 7.046 1.00 0.00 C ATOM 450 C ILE A 34 -5.887 6.592 6.723 1.00 0.00 C ATOM 451 O ILE A 34 -5.957 7.753 6.307 1.00 0.00 O ATOM 452 CB ILE A 34 -3.960 6.443 8.429 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.822 5.905 9.592 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.837 7.974 8.495 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.052 5.666 10.880 1.00 0.00 C ATOM 0 H ILE A 34 -3.051 7.086 6.064 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.670 4.878 7.124 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.954 6.037 8.531 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.628 6.612 9.790 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.288 4.970 9.282 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.446 8.266 9.470 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.159 8.319 7.714 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.819 8.425 8.348 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.731 5.289 11.645 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.264 4.935 10.702 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.609 6.603 11.218 1.00 0.00 H new ATOM 467 N ILE A 35 -6.953 5.810 6.916 1.00 0.00 N ATOM 468 CA ILE A 35 -8.320 6.270 6.651 1.00 0.00 C ATOM 469 C ILE A 35 -9.238 6.004 7.846 1.00 0.00 C ATOM 470 O ILE A 35 -9.808 6.979 8.381 1.00 0.00 O ATOM 471 CB ILE A 35 -8.926 5.638 5.359 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.665 4.121 5.265 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.377 6.338 4.125 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.845 3.273 5.689 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.371 4.828 8.243 1.00 0.00 O ATOM 0 H ILE A 35 -6.895 4.850 7.257 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.252 7.346 6.490 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.006 5.777 5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.399 3.870 4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.806 3.870 5.887 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.807 5.888 3.230 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.638 7.396 4.161 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.292 6.232 4.099 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.587 2.218 5.596 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.099 3.495 6.726 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.700 3.495 5.051 1.00 0.00 H new TER 487 ILE A 35