USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc=0.000397 K(o=-0.15,f=-1.4!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 178:sc= -0.147 (180deg=-0.212) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= 0.00577 USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 0.76 USER MOD Single : A 1 ASP N :NH3+ -132:sc= 0.117 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -120:sc= 0.31 USER MOD Single : A 6 ASN : amide:sc= 2.1 K(o=2.1,f=-6.6!) USER MOD Single : A 12 LYS NZ :NH3+ -147:sc= 1.08 (180deg=-0.283) USER MOD Single : A 15 LYS NZ :NH3+ -131:sc= 1.13 (180deg=0.203) USER MOD Single : A 18 SER OG : rot 80:sc= 1.18 USER MOD Single : A 22 THR OG1 : rot 120:sc= 0.827 USER MOD Single : A 29 SER OG : rot -94:sc= 1.28 USER MOD Single : A 40 ASN : amide:sc= 0.58 K(o=0.58,f=-6.8!) USER MOD Single : A 47 TYR OH : rot -90:sc= 0.307 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.669 13.251 6.212 1.00 0.00 N ATOM 2 CA ASP A 1 5.790 12.343 6.002 1.00 0.00 C ATOM 3 C ASP A 1 5.337 11.145 5.178 1.00 0.00 C ATOM 4 O ASP A 1 4.341 11.219 4.455 1.00 0.00 O ATOM 5 CB ASP A 1 6.379 11.895 7.347 1.00 0.00 C ATOM 6 CG ASP A 1 7.799 11.375 7.207 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.701 12.172 6.874 1.00 0.00 O ATOM 8 OD2 ASP A 1 8.005 10.160 7.378 1.00 0.00 O ATOM 0 H1 ASP A 1 4.965 14.224 5.993 1.00 0.00 H new ATOM 0 H2 ASP A 1 3.881 12.980 5.589 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.360 13.198 7.204 1.00 0.00 H new ATOM 0 HA ASP A 1 6.573 12.866 5.452 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.368 12.733 8.044 1.00 0.00 H new ATOM 0 HB3 ASP A 1 5.749 11.116 7.776 1.00 0.00 H new ATOM 14 N ARG A 2 6.071 10.061 5.283 1.00 0.00 N ATOM 15 CA ARG A 2 5.765 8.844 4.545 1.00 0.00 C ATOM 16 C ARG A 2 5.615 7.652 5.486 1.00 0.00 C ATOM 17 O ARG A 2 6.402 7.467 6.413 1.00 0.00 O ATOM 18 CB ARG A 2 6.833 8.561 3.468 1.00 0.00 C ATOM 19 CG ARG A 2 8.272 8.501 3.974 1.00 0.00 C ATOM 20 CD ARG A 2 8.825 9.884 4.296 1.00 0.00 C ATOM 21 NE ARG A 2 8.768 10.789 3.145 1.00 0.00 N ATOM 22 CZ ARG A 2 9.024 12.096 3.209 1.00 0.00 C ATOM 23 NH1 ARG A 2 9.256 12.678 4.381 1.00 0.00 N ATOM 24 NH2 ARG A 2 9.003 12.835 2.107 1.00 0.00 N ATOM 0 H ARG A 2 6.896 9.992 5.879 1.00 0.00 H new ATOM 0 HA ARG A 2 4.811 8.997 4.040 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.596 7.613 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.767 9.334 2.703 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.316 7.877 4.866 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.901 8.026 3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.260 10.315 5.122 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.858 9.791 4.631 1.00 0.00 H new ATOM 0 HE ARG A 2 8.517 10.395 2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.239 12.124 5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.451 13.678 4.424 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.791 12.403 1.208 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.199 13.835 2.159 1.00 0.00 H new ATOM 37 N ILE A 3 4.585 6.856 5.240 1.00 0.00 N ATOM 38 CA ILE A 3 4.299 5.685 6.054 1.00 0.00 C ATOM 39 C ILE A 3 5.218 4.520 5.684 1.00 0.00 C ATOM 40 O ILE A 3 5.560 4.322 4.520 1.00 0.00 O ATOM 41 CB ILE A 3 2.813 5.264 5.918 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.517 4.014 6.750 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.445 5.035 4.459 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.061 3.598 6.732 1.00 0.00 C ATOM 0 H ILE A 3 3.927 7.003 4.474 1.00 0.00 H new ATOM 0 HA ILE A 3 4.487 5.952 7.094 1.00 0.00 H new ATOM 0 HB ILE A 3 2.200 6.079 6.302 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.125 3.189 6.379 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.821 4.195 7.781 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.398 4.741 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.601 5.955 3.896 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.072 4.245 4.045 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.930 2.705 7.344 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.447 4.405 7.132 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.756 3.384 5.708 1.00 0.00 H new ATOM 56 N ALA A 4 5.622 3.756 6.685 1.00 0.00 N ATOM 57 CA ALA A 4 6.509 2.625 6.464 1.00 0.00 C ATOM 58 C ALA A 4 5.717 1.370 6.122 1.00 0.00 C ATOM 59 O ALA A 4 5.155 0.714 6.999 1.00 0.00 O ATOM 60 CB ALA A 4 7.376 2.389 7.692 1.00 0.00 C ATOM 0 H ALA A 4 5.351 3.898 7.658 1.00 0.00 H new ATOM 0 HA ALA A 4 7.155 2.857 5.617 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.036 1.540 7.514 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.975 3.278 7.891 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.740 2.180 8.552 1.00 0.00 H new ATOM 66 N THR A 5 5.679 1.051 4.834 1.00 0.00 N ATOM 67 CA THR A 5 4.966 -0.115 4.338 1.00 0.00 C ATOM 68 C THR A 5 5.190 -0.246 2.829 1.00 0.00 C ATOM 69 O THR A 5 6.126 0.344 2.286 1.00 0.00 O ATOM 70 CB THR A 5 3.449 -0.024 4.672 1.00 0.00 C ATOM 71 OG1 THR A 5 2.770 -1.227 4.296 1.00 0.00 O ATOM 72 CG2 THR A 5 2.797 1.164 3.982 1.00 0.00 C ATOM 0 H THR A 5 6.142 1.595 4.106 1.00 0.00 H new ATOM 0 HA THR A 5 5.355 -1.006 4.832 1.00 0.00 H new ATOM 0 HB THR A 5 3.366 0.112 5.750 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.074 -1.018 3.639 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.738 1.197 4.237 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.278 2.085 4.311 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.907 1.063 2.902 1.00 0.00 H new ATOM 80 N ASN A 6 4.335 -1.002 2.162 1.00 0.00 N ATOM 81 CA ASN A 6 4.429 -1.197 0.719 1.00 0.00 C ATOM 82 C ASN A 6 3.089 -1.676 0.161 1.00 0.00 C ATOM 83 O ASN A 6 2.054 -1.467 0.787 1.00 0.00 O ATOM 84 CB ASN A 6 5.563 -2.175 0.361 1.00 0.00 C ATOM 85 CG ASN A 6 5.450 -3.524 1.052 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.498 -4.275 0.836 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.432 -3.845 1.884 1.00 0.00 N ATOM 0 H ASN A 6 3.558 -1.497 2.600 1.00 0.00 H new ATOM 0 HA ASN A 6 4.670 -0.239 0.259 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.570 -2.329 -0.718 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.518 -1.721 0.624 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.415 -4.741 2.371 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.204 -3.196 2.037 1.00 0.00 H new ATOM 94 N CYS A 7 3.104 -2.289 -1.015 1.00 0.00 N ATOM 95 CA CYS A 7 1.872 -2.757 -1.648 1.00 0.00 C ATOM 96 C CYS A 7 1.226 -3.911 -0.876 1.00 0.00 C ATOM 97 O CYS A 7 0.055 -3.843 -0.519 1.00 0.00 O ATOM 98 CB CYS A 7 2.150 -3.187 -3.091 1.00 0.00 C ATOM 99 SG CYS A 7 3.137 -1.990 -4.054 1.00 0.00 S ATOM 0 H CYS A 7 3.952 -2.475 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 7 1.169 -1.924 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.672 -4.144 -3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.199 -3.349 -3.599 1.00 0.00 H new ATOM 104 N CYS A 8 1.979 -4.979 -0.635 1.00 0.00 N ATOM 105 CA CYS A 8 1.443 -6.143 0.073 1.00 0.00 C ATOM 106 C CYS A 8 1.195 -5.839 1.543 1.00 0.00 C ATOM 107 O CYS A 8 0.170 -6.225 2.100 1.00 0.00 O ATOM 108 CB CYS A 8 2.387 -7.339 -0.051 1.00 0.00 C ATOM 109 SG CYS A 8 1.769 -8.858 0.749 1.00 0.00 S ATOM 0 H CYS A 8 2.956 -5.066 -0.916 1.00 0.00 H new ATOM 0 HA CYS A 8 0.489 -6.390 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.562 -7.542 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.350 -7.076 0.387 1.00 0.00 H new ATOM 114 N ALA A 9 2.141 -5.150 2.169 1.00 0.00 N ATOM 115 CA ALA A 9 2.023 -4.800 3.577 1.00 0.00 C ATOM 116 C ALA A 9 0.920 -3.768 3.789 1.00 0.00 C ATOM 117 O ALA A 9 0.367 -3.648 4.881 1.00 0.00 O ATOM 118 CB ALA A 9 3.354 -4.291 4.109 1.00 0.00 C ATOM 0 H ALA A 9 2.998 -4.823 1.723 1.00 0.00 H new ATOM 0 HA ALA A 9 1.752 -5.697 4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.250 -4.033 5.163 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.111 -5.067 3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.656 -3.407 3.547 1.00 0.00 H new ATOM 124 N GLY A 10 0.612 -3.026 2.732 1.00 0.00 N ATOM 125 CA GLY A 10 -0.419 -2.014 2.797 1.00 0.00 C ATOM 126 C GLY A 10 -1.803 -2.613 2.947 1.00 0.00 C ATOM 127 O GLY A 10 -2.069 -3.708 2.446 1.00 0.00 O ATOM 0 H GLY A 10 1.065 -3.111 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.220 -1.349 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.385 -1.405 1.894 1.00 0.00 H new ATOM 131 N THR A 11 -2.676 -1.899 3.641 1.00 0.00 N ATOM 132 CA THR A 11 -4.036 -2.353 3.868 1.00 0.00 C ATOM 133 C THR A 11 -4.774 -2.563 2.545 1.00 0.00 C ATOM 134 O THR A 11 -4.828 -1.665 1.698 1.00 0.00 O ATOM 135 CB THR A 11 -4.812 -1.342 4.730 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.997 -0.915 5.831 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.101 -1.954 5.261 1.00 0.00 C ATOM 0 H THR A 11 -2.462 -0.994 4.060 1.00 0.00 H new ATOM 0 HA THR A 11 -3.979 -3.305 4.395 1.00 0.00 H new ATOM 0 HB THR A 11 -5.066 -0.486 4.105 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.495 -0.270 6.376 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.630 -1.219 5.867 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.731 -2.257 4.425 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.865 -2.825 5.872 1.00 0.00 H new ATOM 145 N LYS A 12 -5.328 -3.757 2.381 1.00 0.00 N ATOM 146 CA LYS A 12 -6.060 -4.120 1.177 1.00 0.00 C ATOM 147 C LYS A 12 -7.176 -3.124 0.888 1.00 0.00 C ATOM 148 O LYS A 12 -7.938 -2.753 1.780 1.00 0.00 O ATOM 149 CB LYS A 12 -6.632 -5.532 1.322 1.00 0.00 C ATOM 150 CG LYS A 12 -7.566 -5.941 0.193 1.00 0.00 C ATOM 151 CD LYS A 12 -7.974 -7.399 0.311 1.00 0.00 C ATOM 152 CE LYS A 12 -8.625 -7.702 1.651 1.00 0.00 C ATOM 153 NZ LYS A 12 -8.847 -9.161 1.841 1.00 0.00 N ATOM 0 H LYS A 12 -5.282 -4.500 3.079 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.367 -4.098 0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.808 -6.243 1.373 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.170 -5.599 2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.455 -5.311 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.074 -5.776 -0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.667 -7.648 -0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.096 -8.033 0.183 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.995 -7.323 2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.578 -7.178 1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.711 -9.311 2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.950 -9.620 0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.035 -9.573 2.343 1.00 0.00 H new ATOM 166 N GLY A 13 -7.254 -2.689 -0.360 1.00 0.00 N ATOM 167 CA GLY A 13 -8.268 -1.733 -0.750 1.00 0.00 C ATOM 168 C GLY A 13 -7.744 -0.315 -0.727 1.00 0.00 C ATOM 169 O GLY A 13 -8.086 0.495 -1.589 1.00 0.00 O ATOM 0 H GLY A 13 -6.631 -2.982 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.626 -1.972 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.122 -1.815 -0.078 1.00 0.00 H new ATOM 173 N CYS A 14 -6.904 -0.014 0.254 1.00 0.00 N ATOM 174 CA CYS A 14 -6.325 1.313 0.378 1.00 0.00 C ATOM 175 C CYS A 14 -5.321 1.552 -0.742 1.00 0.00 C ATOM 176 O CYS A 14 -4.408 0.754 -0.947 1.00 0.00 O ATOM 177 CB CYS A 14 -5.640 1.469 1.735 1.00 0.00 C ATOM 178 SG CYS A 14 -6.690 1.015 3.155 1.00 0.00 S ATOM 0 H CYS A 14 -6.609 -0.673 0.975 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.124 2.050 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.741 0.852 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.318 2.504 1.851 1.00 0.00 H new ATOM 183 N LYS A 15 -5.491 2.648 -1.463 1.00 0.00 N ATOM 184 CA LYS A 15 -4.592 2.984 -2.554 1.00 0.00 C ATOM 185 C LYS A 15 -3.461 3.856 -2.029 1.00 0.00 C ATOM 186 O LYS A 15 -3.696 4.973 -1.573 1.00 0.00 O ATOM 187 CB LYS A 15 -5.351 3.709 -3.670 1.00 0.00 C ATOM 188 CG LYS A 15 -6.687 3.063 -4.021 1.00 0.00 C ATOM 189 CD LYS A 15 -6.856 2.879 -5.523 1.00 0.00 C ATOM 190 CE LYS A 15 -5.824 1.911 -6.074 1.00 0.00 C ATOM 191 NZ LYS A 15 -6.078 1.546 -7.496 1.00 0.00 N ATOM 0 H LYS A 15 -6.243 3.320 -1.312 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.174 2.066 -2.968 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.525 4.742 -3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.726 3.739 -4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.762 2.094 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.500 3.680 -3.638 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.858 2.508 -5.737 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.760 3.842 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.833 2.356 -5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.820 1.006 -5.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.034 0.512 -7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.020 1.883 -7.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.357 1.987 -8.102 1.00 0.00 H new ATOM 204 N TYR A 16 -2.240 3.344 -2.069 1.00 0.00 N ATOM 205 CA TYR A 16 -1.096 4.091 -1.571 1.00 0.00 C ATOM 206 C TYR A 16 -0.467 4.947 -2.664 1.00 0.00 C ATOM 207 O TYR A 16 -0.282 4.503 -3.801 1.00 0.00 O ATOM 208 CB TYR A 16 -0.059 3.151 -0.949 1.00 0.00 C ATOM 209 CG TYR A 16 -0.531 2.505 0.340 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.538 1.547 0.337 1.00 0.00 C ATOM 211 CD2 TYR A 16 0.018 2.871 1.561 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.979 0.972 1.513 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.416 2.299 2.741 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.415 1.352 2.712 1.00 0.00 C ATOM 215 OH TYR A 16 -1.851 0.782 3.887 1.00 0.00 O ATOM 0 H TYR A 16 -2.017 2.420 -2.439 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.457 4.764 -0.793 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.191 2.371 -1.668 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.856 3.710 -0.753 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.983 1.247 -0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.799 3.617 1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.762 0.228 1.493 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.026 2.593 3.682 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.349 1.160 4.640 1.00 0.00 H new ATOM 225 N PHE A 17 -0.151 6.181 -2.300 1.00 0.00 N ATOM 226 CA PHE A 17 0.457 7.140 -3.212 1.00 0.00 C ATOM 227 C PHE A 17 1.741 7.692 -2.604 1.00 0.00 C ATOM 228 O PHE A 17 1.940 7.635 -1.379 1.00 0.00 O ATOM 229 CB PHE A 17 -0.479 8.325 -3.493 1.00 0.00 C ATOM 230 CG PHE A 17 -1.766 8.008 -4.211 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.698 7.136 -3.671 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.049 8.608 -5.428 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.883 6.870 -4.331 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.230 8.343 -6.093 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.148 7.473 -5.543 1.00 0.00 C ATOM 0 H PHE A 17 -0.309 6.547 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 17 0.661 6.614 -4.145 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.726 8.798 -2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.069 9.060 -4.082 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.496 6.659 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.336 9.293 -5.862 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.601 6.190 -3.898 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.434 8.816 -7.042 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.073 7.264 -6.060 1.00 0.00 H new ATOM 245 N SER A 18 2.592 8.245 -3.453 1.00 0.00 N ATOM 246 CA SER A 18 3.839 8.839 -3.005 1.00 0.00 C ATOM 247 C SER A 18 3.620 10.270 -2.533 1.00 0.00 C ATOM 248 O SER A 18 2.587 10.885 -2.815 1.00 0.00 O ATOM 249 CB SER A 18 4.896 8.793 -4.109 1.00 0.00 C ATOM 250 OG SER A 18 4.302 8.815 -5.391 1.00 0.00 O ATOM 0 H SER A 18 2.440 8.294 -4.460 1.00 0.00 H new ATOM 0 HA SER A 18 4.204 8.253 -2.161 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.571 9.642 -4.004 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.499 7.891 -4.001 1.00 0.00 H new ATOM 0 HG SER A 18 4.060 9.736 -5.624 1.00 0.00 H new ATOM 256 N ASP A 19 4.600 10.780 -1.806 1.00 0.00 N ATOM 257 CA ASP A 19 4.559 12.135 -1.268 1.00 0.00 C ATOM 258 C ASP A 19 4.505 13.170 -2.375 1.00 0.00 C ATOM 259 O ASP A 19 3.956 14.256 -2.194 1.00 0.00 O ATOM 260 CB ASP A 19 5.755 12.388 -0.343 1.00 0.00 C ATOM 261 CG ASP A 19 7.108 12.024 -0.942 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.158 11.547 -2.092 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.124 12.190 -0.232 1.00 0.00 O ATOM 0 H ASP A 19 5.450 10.267 -1.570 1.00 0.00 H new ATOM 0 HA ASP A 19 3.645 12.231 -0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.767 13.442 -0.066 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.614 11.819 0.576 1.00 0.00 H new ATOM 268 N ASP A 20 5.068 12.822 -3.518 1.00 0.00 N ATOM 269 CA ASP A 20 5.074 13.724 -4.672 1.00 0.00 C ATOM 270 C ASP A 20 3.654 13.933 -5.211 1.00 0.00 C ATOM 271 O ASP A 20 3.345 14.979 -5.784 1.00 0.00 O ATOM 272 CB ASP A 20 6.006 13.224 -5.793 1.00 0.00 C ATOM 273 CG ASP A 20 5.536 11.946 -6.472 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.651 11.259 -5.929 1.00 0.00 O ATOM 275 OD2 ASP A 20 6.066 11.618 -7.552 1.00 0.00 O ATOM 0 H ASP A 20 5.527 11.926 -3.679 1.00 0.00 H new ATOM 0 HA ASP A 20 5.462 14.682 -4.325 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.103 14.007 -6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.999 13.057 -5.377 1.00 0.00 H new ATOM 280 N GLY A 21 2.798 12.932 -5.023 1.00 0.00 N ATOM 281 CA GLY A 21 1.428 13.016 -5.492 1.00 0.00 C ATOM 282 C GLY A 21 1.114 11.973 -6.548 1.00 0.00 C ATOM 283 O GLY A 21 0.004 11.930 -7.082 1.00 0.00 O ATOM 0 H GLY A 21 3.032 12.059 -4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.750 12.891 -4.648 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.247 14.010 -5.902 1.00 0.00 H new ATOM 287 N THR A 22 2.093 11.136 -6.852 1.00 0.00 N ATOM 288 CA THR A 22 1.930 10.093 -7.851 1.00 0.00 C ATOM 289 C THR A 22 1.371 8.813 -7.223 1.00 0.00 C ATOM 290 O THR A 22 1.647 8.500 -6.066 1.00 0.00 O ATOM 291 CB THR A 22 3.279 9.783 -8.539 1.00 0.00 C ATOM 292 OG1 THR A 22 3.873 10.999 -9.008 1.00 0.00 O ATOM 293 CG2 THR A 22 3.101 8.828 -9.712 1.00 0.00 C ATOM 0 H THR A 22 3.015 11.160 -6.417 1.00 0.00 H new ATOM 0 HA THR A 22 1.222 10.457 -8.596 1.00 0.00 H new ATOM 0 HB THR A 22 3.927 9.307 -7.803 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.745 11.124 -8.579 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.070 8.632 -10.172 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.672 7.891 -9.357 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.434 9.276 -10.448 1.00 0.00 H new ATOM 301 N PHE A 23 0.581 8.077 -7.992 1.00 0.00 N ATOM 302 CA PHE A 23 -0.001 6.834 -7.514 1.00 0.00 C ATOM 303 C PHE A 23 1.057 5.737 -7.486 1.00 0.00 C ATOM 304 O PHE A 23 1.809 5.571 -8.445 1.00 0.00 O ATOM 305 CB PHE A 23 -1.170 6.419 -8.413 1.00 0.00 C ATOM 306 CG PHE A 23 -1.739 5.069 -8.079 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.145 4.771 -6.789 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.862 4.097 -9.058 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.662 3.531 -6.482 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.377 2.853 -8.757 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.777 2.570 -7.467 1.00 0.00 C ATOM 0 H PHE A 23 0.329 8.321 -8.950 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.375 6.987 -6.502 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.960 7.166 -8.335 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.836 6.416 -9.450 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.055 5.519 -6.015 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.551 4.315 -10.069 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.977 3.311 -5.473 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.467 2.103 -9.529 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.180 1.597 -7.228 1.00 0.00 H new ATOM 321 N VAL A 24 1.118 4.998 -6.386 1.00 0.00 N ATOM 322 CA VAL A 24 2.096 3.932 -6.253 1.00 0.00 C ATOM 323 C VAL A 24 1.457 2.551 -6.410 1.00 0.00 C ATOM 324 O VAL A 24 1.723 1.854 -7.388 1.00 0.00 O ATOM 325 CB VAL A 24 2.835 4.012 -4.902 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.813 2.855 -4.757 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.565 5.336 -4.771 1.00 0.00 C ATOM 0 H VAL A 24 0.505 5.117 -5.579 1.00 0.00 H new ATOM 0 HA VAL A 24 2.818 4.070 -7.058 1.00 0.00 H new ATOM 0 HB VAL A 24 2.095 3.943 -4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.325 2.929 -3.797 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.270 1.911 -4.807 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.546 2.895 -5.563 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.080 5.374 -3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.292 5.432 -5.577 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.848 6.154 -4.830 1.00 0.00 H new ATOM 337 N CYS A 25 0.624 2.152 -5.446 1.00 0.00 N ATOM 338 CA CYS A 25 -0.024 0.840 -5.494 1.00 0.00 C ATOM 339 C CYS A 25 -0.993 0.648 -4.333 1.00 0.00 C ATOM 340 O CYS A 25 -0.771 1.154 -3.234 1.00 0.00 O ATOM 341 CB CYS A 25 1.028 -0.278 -5.452 1.00 0.00 C ATOM 342 SG CYS A 25 2.072 -0.261 -3.952 1.00 0.00 S ATOM 0 H CYS A 25 0.384 2.714 -4.629 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.583 0.792 -6.428 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.522 -1.241 -5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.669 -0.193 -6.329 1.00 0.00 H new ATOM 347 N GLU A 26 -2.058 -0.097 -4.583 1.00 0.00 N ATOM 348 CA GLU A 26 -3.050 -0.391 -3.564 1.00 0.00 C ATOM 349 C GLU A 26 -2.618 -1.612 -2.758 1.00 0.00 C ATOM 350 O GLU A 26 -1.829 -2.430 -3.236 1.00 0.00 O ATOM 351 CB GLU A 26 -4.434 -0.632 -4.180 1.00 0.00 C ATOM 352 CG GLU A 26 -4.454 -1.634 -5.329 1.00 0.00 C ATOM 353 CD GLU A 26 -4.246 -0.981 -6.681 1.00 0.00 C ATOM 354 OE1 GLU A 26 -3.128 -0.504 -6.950 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.221 -0.896 -7.459 1.00 0.00 O ATOM 0 H GLU A 26 -2.258 -0.512 -5.493 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.123 0.474 -2.905 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.108 -0.982 -3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.828 0.319 -4.538 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.676 -2.381 -5.168 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.408 -2.162 -5.328 1.00 0.00 H new ATOM 362 N GLY A 27 -3.124 -1.725 -1.537 1.00 0.00 N ATOM 363 CA GLY A 27 -2.771 -2.846 -0.688 1.00 0.00 C ATOM 364 C GLY A 27 -3.247 -4.176 -1.245 1.00 0.00 C ATOM 365 O GLY A 27 -4.449 -4.386 -1.434 1.00 0.00 O ATOM 0 H GLY A 27 -3.774 -1.059 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.689 -2.875 -0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.202 -2.696 0.302 1.00 0.00 H new ATOM 369 N GLU A 28 -2.303 -5.074 -1.500 1.00 0.00 N ATOM 370 CA GLU A 28 -2.611 -6.398 -2.032 1.00 0.00 C ATOM 371 C GLU A 28 -2.543 -7.462 -0.938 1.00 0.00 C ATOM 372 O GLU A 28 -2.164 -8.609 -1.190 1.00 0.00 O ATOM 373 CB GLU A 28 -1.662 -6.762 -3.182 1.00 0.00 C ATOM 374 CG GLU A 28 -0.282 -6.128 -3.073 1.00 0.00 C ATOM 375 CD GLU A 28 0.825 -7.007 -3.622 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.632 -7.653 -4.668 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.913 -7.050 -3.008 1.00 0.00 O ATOM 0 H GLU A 28 -1.309 -4.908 -1.345 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.630 -6.367 -2.418 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.550 -7.846 -3.218 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.117 -6.457 -4.125 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.282 -5.179 -3.608 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.074 -5.904 -2.027 1.00 0.00 H new ATOM 384 N SER A 29 -2.921 -7.082 0.271 1.00 0.00 N ATOM 385 CA SER A 29 -2.918 -7.997 1.401 1.00 0.00 C ATOM 386 C SER A 29 -4.155 -8.899 1.377 1.00 0.00 C ATOM 387 O SER A 29 -5.075 -8.746 2.187 1.00 0.00 O ATOM 388 CB SER A 29 -2.838 -7.206 2.708 1.00 0.00 C ATOM 389 OG SER A 29 -3.525 -5.970 2.595 1.00 0.00 O ATOM 0 H SER A 29 -3.236 -6.139 0.496 1.00 0.00 H new ATOM 0 HA SER A 29 -2.042 -8.641 1.330 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.268 -7.793 3.520 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.794 -7.024 2.964 1.00 0.00 H new ATOM 0 HG SER A 29 -2.892 -5.265 2.345 1.00 0.00 H new ATOM 395 N ASP A 30 -4.181 -9.832 0.431 1.00 0.00 N ATOM 396 CA ASP A 30 -5.310 -10.749 0.292 1.00 0.00 C ATOM 397 C ASP A 30 -4.864 -12.133 -0.200 1.00 0.00 C ATOM 398 O ASP A 30 -5.088 -13.125 0.491 1.00 0.00 O ATOM 399 CB ASP A 30 -6.366 -10.151 -0.651 1.00 0.00 C ATOM 400 CG ASP A 30 -7.615 -11.006 -0.779 1.00 0.00 C ATOM 401 OD1 ASP A 30 -7.544 -12.085 -1.388 1.00 0.00 O ATOM 402 OD2 ASP A 30 -8.673 -10.581 -0.262 1.00 0.00 O ATOM 0 H ASP A 30 -3.435 -9.974 -0.250 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.752 -10.884 1.279 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.647 -9.162 -0.289 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.925 -10.015 -1.639 1.00 0.00 H new ATOM 407 N PRO A 31 -4.224 -12.237 -1.392 1.00 0.00 N ATOM 408 CA PRO A 31 -3.783 -13.534 -1.923 1.00 0.00 C ATOM 409 C PRO A 31 -2.713 -14.195 -1.060 1.00 0.00 C ATOM 410 O PRO A 31 -2.719 -15.415 -0.878 1.00 0.00 O ATOM 411 CB PRO A 31 -3.216 -13.193 -3.306 1.00 0.00 C ATOM 412 CG PRO A 31 -2.885 -11.744 -3.242 1.00 0.00 C ATOM 413 CD PRO A 31 -3.894 -11.132 -2.314 1.00 0.00 C ATOM 0 HA PRO A 31 -4.605 -14.250 -1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -2.331 -13.790 -3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.943 -13.397 -4.092 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.871 -11.591 -2.872 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.936 -11.288 -4.231 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.483 -10.274 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.774 -10.781 -2.852 1.00 0.00 H new ATOM 421 N ARG A 32 -1.792 -13.382 -0.544 1.00 0.00 N ATOM 422 CA ARG A 32 -0.699 -13.870 0.293 1.00 0.00 C ATOM 423 C ARG A 32 0.122 -14.911 -0.476 1.00 0.00 C ATOM 424 O ARG A 32 0.587 -15.910 0.079 1.00 0.00 O ATOM 425 CB ARG A 32 -1.249 -14.455 1.601 1.00 0.00 C ATOM 426 CG ARG A 32 -0.186 -14.721 2.655 1.00 0.00 C ATOM 427 CD ARG A 32 -0.756 -15.487 3.837 1.00 0.00 C ATOM 428 NE ARG A 32 -1.407 -16.738 3.429 1.00 0.00 N ATOM 429 CZ ARG A 32 -0.774 -17.780 2.879 1.00 0.00 C ATOM 430 NH1 ARG A 32 0.543 -17.749 2.692 1.00 0.00 N ATOM 431 NH2 ARG A 32 -1.465 -18.856 2.514 1.00 0.00 N ATOM 0 H ARG A 32 -1.783 -12.373 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.044 -13.037 0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.989 -13.768 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.768 -15.388 1.380 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.633 -15.288 2.213 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.231 -13.775 3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.044 -15.710 4.543 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.477 -14.859 4.361 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.413 -16.818 3.575 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.078 -16.926 2.969 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.017 -18.548 2.272 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.475 -18.885 2.654 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.985 -19.652 2.094 1.00 0.00 H new ATOM 444 N ASN A 33 0.289 -14.655 -1.768 1.00 0.00 N ATOM 445 CA ASN A 33 1.048 -15.537 -2.645 1.00 0.00 C ATOM 446 C ASN A 33 2.536 -15.424 -2.332 1.00 0.00 C ATOM 447 O ASN A 33 2.956 -14.449 -1.710 1.00 0.00 O ATOM 448 CB ASN A 33 0.790 -15.179 -4.117 1.00 0.00 C ATOM 449 CG ASN A 33 1.441 -13.868 -4.536 1.00 0.00 C ATOM 450 OD1 ASN A 33 1.106 -12.798 -4.027 1.00 0.00 O ATOM 451 ND2 ASN A 33 2.377 -13.946 -5.472 1.00 0.00 N ATOM 0 H ASN A 33 -0.096 -13.834 -2.235 1.00 0.00 H new ATOM 0 HA ASN A 33 0.725 -16.564 -2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.164 -15.983 -4.751 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.285 -15.114 -4.286 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.847 -13.100 -5.795 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.627 -14.852 -5.869 1.00 0.00 H new ATOM 458 N PRO A 34 3.352 -16.417 -2.747 1.00 0.00 N ATOM 459 CA PRO A 34 4.802 -16.409 -2.500 1.00 0.00 C ATOM 460 C PRO A 34 5.460 -15.136 -3.030 1.00 0.00 C ATOM 461 O PRO A 34 5.829 -15.047 -4.202 1.00 0.00 O ATOM 462 CB PRO A 34 5.306 -17.637 -3.263 1.00 0.00 C ATOM 463 CG PRO A 34 4.121 -18.531 -3.372 1.00 0.00 C ATOM 464 CD PRO A 34 2.929 -17.623 -3.482 1.00 0.00 C ATOM 0 HA PRO A 34 5.039 -16.436 -1.436 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.686 -17.363 -4.247 1.00 0.00 H new ATOM 0 HB3 PRO A 34 6.122 -18.126 -2.731 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.200 -19.179 -4.245 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.039 -19.179 -2.499 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.690 -17.397 -4.521 1.00 0.00 H new ATOM 0 HD3 PRO A 34 2.039 -18.072 -3.040 1.00 0.00 H new ATOM 472 N LYS A 35 5.564 -14.149 -2.156 1.00 0.00 N ATOM 473 CA LYS A 35 6.130 -12.858 -2.490 1.00 0.00 C ATOM 474 C LYS A 35 6.535 -12.148 -1.204 1.00 0.00 C ATOM 475 O LYS A 35 5.786 -12.152 -0.228 1.00 0.00 O ATOM 476 CB LYS A 35 5.095 -12.050 -3.293 1.00 0.00 C ATOM 477 CG LYS A 35 5.413 -10.571 -3.471 1.00 0.00 C ATOM 478 CD LYS A 35 4.661 -9.713 -2.462 1.00 0.00 C ATOM 479 CE LYS A 35 3.157 -9.964 -2.513 1.00 0.00 C ATOM 480 NZ LYS A 35 2.552 -9.522 -3.800 1.00 0.00 N ATOM 0 H LYS A 35 5.255 -14.224 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 35 7.021 -12.969 -3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.992 -12.503 -4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.128 -12.139 -2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.485 -10.412 -3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.150 -10.260 -4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.031 -9.924 -1.459 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.861 -8.660 -2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.964 -11.027 -2.370 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.675 -9.438 -1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.536 -9.744 -3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.682 -8.496 -3.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.015 -10.017 -4.589 1.00 0.00 H new ATOM 493 N ALA A 36 7.729 -11.575 -1.189 1.00 0.00 N ATOM 494 CA ALA A 36 8.231 -10.894 -0.004 1.00 0.00 C ATOM 495 C ALA A 36 7.436 -9.632 0.304 1.00 0.00 C ATOM 496 O ALA A 36 7.602 -8.598 -0.348 1.00 0.00 O ATOM 497 CB ALA A 36 9.703 -10.564 -0.162 1.00 0.00 C ATOM 0 H ALA A 36 8.369 -11.568 -1.984 1.00 0.00 H new ATOM 0 HA ALA A 36 8.109 -11.575 0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.060 -10.055 0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.269 -11.484 -0.307 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.840 -9.915 -1.027 1.00 0.00 H new ATOM 503 N CYS A 37 6.583 -9.725 1.307 1.00 0.00 N ATOM 504 CA CYS A 37 5.763 -8.598 1.727 1.00 0.00 C ATOM 505 C CYS A 37 6.486 -7.766 2.793 1.00 0.00 C ATOM 506 O CYS A 37 6.690 -6.566 2.604 1.00 0.00 O ATOM 507 CB CYS A 37 4.399 -9.078 2.237 1.00 0.00 C ATOM 508 SG CYS A 37 3.432 -9.992 0.994 1.00 0.00 S ATOM 0 H CYS A 37 6.438 -10.575 1.851 1.00 0.00 H new ATOM 0 HA CYS A 37 5.593 -7.959 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.551 -9.716 3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.822 -8.216 2.571 1.00 0.00 H new ATOM 513 N PRO A 38 6.916 -8.373 3.926 1.00 0.00 N ATOM 514 CA PRO A 38 7.629 -7.643 4.975 1.00 0.00 C ATOM 515 C PRO A 38 9.120 -7.517 4.671 1.00 0.00 C ATOM 516 O PRO A 38 9.960 -7.644 5.556 1.00 0.00 O ATOM 517 CB PRO A 38 7.400 -8.516 6.206 1.00 0.00 C ATOM 518 CG PRO A 38 7.342 -9.906 5.669 1.00 0.00 C ATOM 519 CD PRO A 38 6.764 -9.804 4.279 1.00 0.00 C ATOM 0 HA PRO A 38 7.277 -6.618 5.089 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.208 -8.403 6.929 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.475 -8.248 6.717 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.335 -10.354 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.722 -10.541 6.302 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.297 -10.446 3.578 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.718 -10.110 4.259 1.00 0.00 H new ATOM 527 N ARG A 39 9.434 -7.274 3.404 1.00 0.00 N ATOM 528 CA ARG A 39 10.817 -7.134 2.966 1.00 0.00 C ATOM 529 C ARG A 39 11.436 -5.851 3.509 1.00 0.00 C ATOM 530 O ARG A 39 12.555 -5.863 4.020 1.00 0.00 O ATOM 531 CB ARG A 39 10.897 -7.159 1.433 1.00 0.00 C ATOM 532 CG ARG A 39 9.919 -6.213 0.749 1.00 0.00 C ATOM 533 CD ARG A 39 10.076 -6.242 -0.763 1.00 0.00 C ATOM 534 NE ARG A 39 9.060 -5.434 -1.444 1.00 0.00 N ATOM 535 CZ ARG A 39 9.000 -4.097 -1.408 1.00 0.00 C ATOM 536 NH1 ARG A 39 9.916 -3.396 -0.751 1.00 0.00 N ATOM 537 NH2 ARG A 39 8.023 -3.458 -2.044 1.00 0.00 N ATOM 0 H ARG A 39 8.745 -7.169 2.659 1.00 0.00 H new ATOM 0 HA ARG A 39 11.384 -7.977 3.361 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.911 -6.901 1.128 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.708 -8.175 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.899 -6.489 1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.079 -5.198 1.113 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.067 -5.876 -1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.012 -7.272 -1.113 1.00 0.00 H new ATOM 0 HE ARG A 39 8.348 -5.926 -1.984 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.675 -3.876 -0.267 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.861 -2.378 -0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.319 -3.986 -2.559 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.977 -2.439 -2.016 1.00 0.00 H new ATOM 550 N ASN A 40 10.692 -4.755 3.395 1.00 0.00 N ATOM 551 CA ASN A 40 11.136 -3.450 3.868 1.00 0.00 C ATOM 552 C ASN A 40 10.087 -2.411 3.502 1.00 0.00 C ATOM 553 O ASN A 40 9.147 -2.710 2.757 1.00 0.00 O ATOM 554 CB ASN A 40 12.488 -3.065 3.247 1.00 0.00 C ATOM 555 CG ASN A 40 13.322 -2.180 4.159 1.00 0.00 C ATOM 556 OD1 ASN A 40 12.905 -1.091 4.546 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.507 -2.650 4.512 1.00 0.00 N ATOM 0 H ASN A 40 9.764 -4.748 2.972 1.00 0.00 H new ATOM 0 HA ASN A 40 11.264 -3.493 4.950 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.048 -3.971 3.016 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.315 -2.547 2.304 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.110 -2.103 5.127 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.818 -3.559 4.170 1.00 0.00 H new ATOM 564 N ALA A 41 10.250 -1.203 4.010 1.00 0.00 N ATOM 565 CA ALA A 41 9.327 -0.121 3.723 1.00 0.00 C ATOM 566 C ALA A 41 9.743 0.601 2.451 1.00 0.00 C ATOM 567 O ALA A 41 10.901 0.991 2.301 1.00 0.00 O ATOM 568 CB ALA A 41 9.275 0.851 4.890 1.00 0.00 C ATOM 0 H ALA A 41 11.019 -0.946 4.628 1.00 0.00 H new ATOM 0 HA ALA A 41 8.332 -0.540 3.576 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.579 1.658 4.661 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.941 0.327 5.786 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.268 1.267 5.062 1.00 0.00 H new ATOM 574 N ASP A 42 8.800 0.782 1.542 1.00 0.00 N ATOM 575 CA ASP A 42 9.079 1.468 0.291 1.00 0.00 C ATOM 576 C ASP A 42 9.009 2.976 0.494 1.00 0.00 C ATOM 577 O ASP A 42 7.982 3.500 0.916 1.00 0.00 O ATOM 578 CB ASP A 42 8.089 1.042 -0.802 1.00 0.00 C ATOM 579 CG ASP A 42 8.447 -0.283 -1.450 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.500 -0.855 -1.116 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.679 -0.756 -2.320 1.00 0.00 O ATOM 0 H ASP A 42 7.836 0.464 1.646 1.00 0.00 H new ATOM 0 HA ASP A 42 10.084 1.194 -0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.091 0.970 -0.371 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.050 1.815 -1.569 1.00 0.00 H new ATOM 586 N PRO A 43 10.103 3.695 0.189 1.00 0.00 N ATOM 587 CA PRO A 43 10.168 5.158 0.337 1.00 0.00 C ATOM 588 C PRO A 43 9.089 5.863 -0.477 1.00 0.00 C ATOM 589 O PRO A 43 8.641 6.955 -0.134 1.00 0.00 O ATOM 590 CB PRO A 43 11.563 5.520 -0.191 1.00 0.00 C ATOM 591 CG PRO A 43 12.014 4.329 -0.969 1.00 0.00 C ATOM 592 CD PRO A 43 11.366 3.142 -0.320 1.00 0.00 C ATOM 0 HA PRO A 43 10.003 5.470 1.368 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.526 6.409 -0.820 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.249 5.737 0.628 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.719 4.411 -2.015 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.100 4.239 -0.951 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.196 2.335 -1.033 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.981 2.734 0.482 1.00 0.00 H new ATOM 600 N ARG A 44 8.677 5.211 -1.557 1.00 0.00 N ATOM 601 CA ARG A 44 7.643 5.729 -2.444 1.00 0.00 C ATOM 602 C ARG A 44 6.280 5.741 -1.755 1.00 0.00 C ATOM 603 O ARG A 44 5.404 6.516 -2.113 1.00 0.00 O ATOM 604 CB ARG A 44 7.575 4.883 -3.718 1.00 0.00 C ATOM 605 CG ARG A 44 7.732 3.396 -3.451 1.00 0.00 C ATOM 606 CD ARG A 44 7.473 2.553 -4.687 1.00 0.00 C ATOM 607 NE ARG A 44 7.930 1.178 -4.490 1.00 0.00 N ATOM 608 CZ ARG A 44 9.134 0.731 -4.846 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.950 1.495 -5.567 1.00 0.00 N ATOM 610 NH2 ARG A 44 9.512 -0.488 -4.488 1.00 0.00 N ATOM 0 H ARG A 44 9.051 4.306 -1.843 1.00 0.00 H new ATOM 0 HA ARG A 44 7.902 6.755 -2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.620 5.059 -4.214 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.356 5.208 -4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.740 3.200 -3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.043 3.097 -2.661 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.407 2.556 -4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.985 2.991 -5.544 1.00 0.00 H new ATOM 0 HE ARG A 44 7.286 0.519 -4.052 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.656 2.429 -5.851 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.870 1.146 -5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.883 -1.078 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.432 -0.836 -4.757 1.00 0.00 H new ATOM 623 N ILE A 45 6.102 4.873 -0.773 1.00 0.00 N ATOM 624 CA ILE A 45 4.841 4.795 -0.054 1.00 0.00 C ATOM 625 C ILE A 45 4.746 5.898 0.997 1.00 0.00 C ATOM 626 O ILE A 45 5.235 5.747 2.112 1.00 0.00 O ATOM 627 CB ILE A 45 4.668 3.423 0.634 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.741 2.289 -0.392 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.349 3.370 1.388 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.597 2.287 -1.382 1.00 0.00 C ATOM 0 H ILE A 45 6.813 4.214 -0.456 1.00 0.00 H new ATOM 0 HA ILE A 45 4.045 4.924 -0.788 1.00 0.00 H new ATOM 0 HB ILE A 45 5.482 3.293 1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.681 2.365 -0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.755 1.335 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.243 2.397 1.867 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.332 4.152 2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.525 3.523 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.718 1.455 -2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.653 2.179 -0.847 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.594 3.225 -1.937 1.00 0.00 H new ATOM 642 N ALA A 46 4.122 7.009 0.642 1.00 0.00 N ATOM 643 CA ALA A 46 3.980 8.108 1.578 1.00 0.00 C ATOM 644 C ALA A 46 2.701 7.976 2.386 1.00 0.00 C ATOM 645 O ALA A 46 2.696 8.200 3.594 1.00 0.00 O ATOM 646 CB ALA A 46 4.006 9.438 0.860 1.00 0.00 C ATOM 0 H ALA A 46 3.710 7.172 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 46 4.827 8.067 2.263 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.898 10.245 1.585 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.954 9.548 0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.185 9.481 0.144 1.00 0.00 H new ATOM 652 N TYR A 47 1.612 7.624 1.717 1.00 0.00 N ATOM 653 CA TYR A 47 0.326 7.487 2.390 1.00 0.00 C ATOM 654 C TYR A 47 -0.631 6.629 1.574 1.00 0.00 C ATOM 655 O TYR A 47 -0.475 6.495 0.364 1.00 0.00 O ATOM 656 CB TYR A 47 -0.283 8.875 2.646 1.00 0.00 C ATOM 657 CG TYR A 47 -0.146 9.835 1.476 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.819 9.617 0.279 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.665 10.961 1.573 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.687 10.489 -0.785 1.00 0.00 C ATOM 661 CE2 TYR A 47 0.803 11.836 0.512 1.00 0.00 C ATOM 662 CZ TYR A 47 0.126 11.596 -0.664 1.00 0.00 C ATOM 663 OH TYR A 47 0.267 12.460 -1.724 1.00 0.00 O ATOM 0 H TYR A 47 1.592 7.429 0.716 1.00 0.00 H new ATOM 0 HA TYR A 47 0.490 6.989 3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.340 8.758 2.885 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.195 9.315 3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.456 8.751 0.179 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.196 11.155 2.493 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.218 10.304 -1.707 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.439 12.704 0.604 1.00 0.00 H new ATOM 0 HH TYR A 47 1.021 12.174 -2.281 1.00 0.00 H new ATOM 673 N GLY A 48 -1.618 6.050 2.243 1.00 0.00 N ATOM 674 CA GLY A 48 -2.582 5.215 1.560 1.00 0.00 C ATOM 675 C GLY A 48 -4.003 5.665 1.813 1.00 0.00 C ATOM 676 O GLY A 48 -4.422 5.798 2.962 1.00 0.00 O ATOM 0 H GLY A 48 -1.768 6.144 3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.382 5.232 0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.465 4.183 1.889 1.00 0.00 H new ATOM 680 N ILE A 49 -4.741 5.899 0.741 1.00 0.00 N ATOM 681 CA ILE A 49 -6.122 6.335 0.846 1.00 0.00 C ATOM 682 C ILE A 49 -7.046 5.129 0.967 1.00 0.00 C ATOM 683 O ILE A 49 -7.198 4.353 0.023 1.00 0.00 O ATOM 684 CB ILE A 49 -6.538 7.181 -0.378 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.570 8.355 -0.563 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.968 7.684 -0.217 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.850 9.190 -1.796 1.00 0.00 C ATOM 0 H ILE A 49 -4.404 5.794 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.208 6.954 1.739 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.495 6.553 -1.268 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.619 8.996 0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.552 7.969 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.245 8.278 -1.088 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.645 6.834 -0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.038 8.300 0.680 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.124 10.001 -1.859 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.772 8.564 -2.685 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.855 9.607 -1.733 1.00 0.00 H new ATOM 699 N CYS A 50 -7.654 4.977 2.129 1.00 0.00 N ATOM 700 CA CYS A 50 -8.561 3.868 2.375 1.00 0.00 C ATOM 701 C CYS A 50 -9.998 4.277 2.076 1.00 0.00 C ATOM 702 O CYS A 50 -10.444 5.345 2.493 1.00 0.00 O ATOM 703 CB CYS A 50 -8.441 3.395 3.825 1.00 0.00 C ATOM 704 SG CYS A 50 -6.802 2.722 4.249 1.00 0.00 S ATOM 0 H CYS A 50 -7.536 5.609 2.921 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.287 3.047 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.663 4.231 4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -9.196 2.631 4.011 1.00 0.00 H new ATOM 709 N PRO A 51 -10.743 3.432 1.345 1.00 0.00 N ATOM 710 CA PRO A 51 -12.138 3.706 0.989 1.00 0.00 C ATOM 711 C PRO A 51 -13.088 3.476 2.161 1.00 0.00 C ATOM 712 O PRO A 51 -14.022 2.679 2.079 1.00 0.00 O ATOM 713 CB PRO A 51 -12.410 2.714 -0.142 1.00 0.00 C ATOM 714 CG PRO A 51 -11.503 1.565 0.138 1.00 0.00 C ATOM 715 CD PRO A 51 -10.280 2.138 0.805 1.00 0.00 C ATOM 0 HA PRO A 51 -12.298 4.746 0.703 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.454 2.401 -0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.200 3.156 -1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.990 0.834 0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -11.236 1.048 -0.784 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.913 1.484 1.596 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.463 2.270 0.096 1.00 0.00 H new ATOM 723 N LEU A 52 -12.833 4.186 3.246 1.00 0.00 N ATOM 724 CA LEU A 52 -13.639 4.089 4.454 1.00 0.00 C ATOM 725 C LEU A 52 -13.764 5.457 5.104 1.00 0.00 C ATOM 726 O LEU A 52 -12.781 6.196 5.194 1.00 0.00 O ATOM 727 CB LEU A 52 -13.008 3.103 5.448 1.00 0.00 C ATOM 728 CG LEU A 52 -13.000 1.635 5.013 1.00 0.00 C ATOM 729 CD1 LEU A 52 -12.172 0.800 5.976 1.00 0.00 C ATOM 730 CD2 LEU A 52 -14.421 1.095 4.932 1.00 0.00 C ATOM 0 H LEU A 52 -12.060 4.848 3.316 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.629 3.725 4.179 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -11.980 3.413 5.636 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -13.542 3.179 6.395 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.549 1.572 4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -12.177 -0.241 5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -11.147 1.171 5.990 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -12.597 0.870 6.977 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -14.396 0.050 4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -14.896 1.171 5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -14.990 1.676 4.206 1.00 0.00 H new ATOM 742 N ALA A 53 -14.967 5.782 5.553 1.00 0.00 N ATOM 743 CA ALA A 53 -15.243 7.054 6.198 1.00 0.00 C ATOM 744 C ALA A 53 -16.596 6.980 6.884 1.00 0.00 C ATOM 745 O ALA A 53 -16.953 7.930 7.608 1.00 0.00 O ATOM 746 CB ALA A 53 -15.221 8.192 5.185 1.00 0.00 C ATOM 747 OXT ALA A 53 -17.287 5.957 6.683 1.00 0.00 O ATOM 0 H ALA A 53 -15.779 5.170 5.480 1.00 0.00 H new ATOM 0 HA ALA A 53 -14.469 7.254 6.939 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -15.430 9.134 5.692 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -14.238 8.243 4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -15.979 8.014 4.422 1.00 0.00 H new TER 753 ALA A 53