USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 18 CYS SG : rot -0:sc= -1.56! USER MOD Set 1.2: A 28 SER OG : rot -42:sc= 0.199 USER MOD Set 2.1: A 7 LYS NZ :NH3+ 149:sc= 1.1 (180deg=0.0142) USER MOD Set 2.2: A 25 TYR OH : rot 130:sc= 1.12 USER MOD Single : A 1 CYS N :NH3+ 153:sc= 0.5 (180deg=0.178) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.198 USER MOD Single : A 3 LYS NZ :NH3+ -150:sc= 1.18 (180deg=0.358) USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= 1.23 (180deg=0.321) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0325 USER MOD Single : A 23 ASN : amide:sc= -2.4! C(o=-2.4!,f=-7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.750 8.177 -4.472 1.00 0.00 N ATOM 2 CA CYS A 1 4.867 7.235 -5.149 1.00 0.00 C ATOM 3 C CYS A 1 5.324 5.794 -4.927 1.00 0.00 C ATOM 4 O CYS A 1 6.493 5.459 -5.161 1.00 0.00 O ATOM 5 CB CYS A 1 4.828 7.547 -6.644 1.00 0.00 C ATOM 6 SG CYS A 1 4.515 9.287 -7.018 1.00 0.00 S ATOM 0 H1 CYS A 1 5.729 9.091 -4.969 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.721 7.805 -4.473 1.00 0.00 H new ATOM 0 HA CYS A 1 3.867 7.340 -4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.778 7.254 -7.092 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.054 6.939 -7.112 1.00 0.00 H new ATOM 0 HG CYS A 1 4.502 9.458 -8.307 1.00 0.00 H new ATOM 12 N PRO A 2 4.404 4.925 -4.472 1.00 0.00 N ATOM 13 CA PRO A 2 4.695 3.510 -4.210 1.00 0.00 C ATOM 14 C PRO A 2 5.194 2.787 -5.454 1.00 0.00 C ATOM 15 O PRO A 2 4.683 2.997 -6.554 1.00 0.00 O ATOM 16 CB PRO A 2 3.346 2.933 -3.766 1.00 0.00 C ATOM 17 CG PRO A 2 2.553 4.109 -3.314 1.00 0.00 C ATOM 18 CD PRO A 2 3.001 5.258 -4.171 1.00 0.00 C ATOM 0 HA PRO A 2 5.484 3.392 -3.468 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.850 2.414 -4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.472 2.209 -2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.484 3.928 -3.430 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.728 4.317 -2.258 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.403 5.341 -5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.917 6.209 -3.646 1.00 0.00 H new ATOM 26 N LYS A 3 6.200 1.944 -5.277 1.00 0.00 N ATOM 27 CA LYS A 3 6.766 1.196 -6.390 1.00 0.00 C ATOM 28 C LYS A 3 6.176 -0.207 -6.449 1.00 0.00 C ATOM 29 O LYS A 3 5.921 -0.738 -7.527 1.00 0.00 O ATOM 30 CB LYS A 3 8.291 1.132 -6.276 1.00 0.00 C ATOM 31 CG LYS A 3 8.960 2.499 -6.325 1.00 0.00 C ATOM 32 CD LYS A 3 8.595 3.251 -7.597 1.00 0.00 C ATOM 33 CE LYS A 3 9.247 4.624 -7.644 1.00 0.00 C ATOM 34 NZ LYS A 3 8.819 5.488 -6.509 1.00 0.00 N ATOM 0 H LYS A 3 6.641 1.761 -4.376 1.00 0.00 H new ATOM 0 HA LYS A 3 6.512 1.715 -7.314 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.557 0.639 -5.341 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.683 0.515 -7.085 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.660 3.084 -5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.042 2.378 -6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.906 2.670 -8.465 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.512 3.360 -7.658 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.331 4.511 -7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.995 5.112 -8.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.838 6.485 -6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.853 5.230 -6.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.467 5.353 -5.707 1.00 0.00 H new ATOM 48 N ILE A 4 5.957 -0.797 -5.284 1.00 0.00 N ATOM 49 CA ILE A 4 5.389 -2.130 -5.204 1.00 0.00 C ATOM 50 C ILE A 4 3.886 -2.050 -4.932 1.00 0.00 C ATOM 51 O ILE A 4 3.445 -1.346 -4.021 1.00 0.00 O ATOM 52 CB ILE A 4 6.091 -2.985 -4.116 1.00 0.00 C ATOM 53 CG1 ILE A 4 5.476 -4.386 -4.039 1.00 0.00 C ATOM 54 CG2 ILE A 4 6.037 -2.298 -2.757 1.00 0.00 C ATOM 55 CD1 ILE A 4 5.672 -5.207 -5.297 1.00 0.00 C ATOM 0 H ILE A 4 6.165 -0.371 -4.381 1.00 0.00 H new ATOM 0 HA ILE A 4 5.551 -2.619 -6.164 1.00 0.00 H new ATOM 0 HB ILE A 4 7.138 -3.088 -4.400 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.914 -4.920 -3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.409 -4.294 -3.838 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.537 -2.920 -2.015 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.538 -1.332 -2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.997 -2.149 -2.465 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.210 -6.186 -5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.209 -4.696 -6.141 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.738 -5.331 -5.488 1.00 0.00 H new ATOM 67 N LEU A 5 3.109 -2.763 -5.736 1.00 0.00 N ATOM 68 CA LEU A 5 1.662 -2.775 -5.597 1.00 0.00 C ATOM 69 C LEU A 5 1.075 -3.955 -6.359 1.00 0.00 C ATOM 70 O LEU A 5 1.579 -4.335 -7.415 1.00 0.00 O ATOM 71 CB LEU A 5 1.036 -1.460 -6.099 1.00 0.00 C ATOM 72 CG LEU A 5 1.065 -1.225 -7.617 1.00 0.00 C ATOM 73 CD1 LEU A 5 0.091 -0.121 -7.997 1.00 0.00 C ATOM 74 CD2 LEU A 5 2.468 -0.865 -8.090 1.00 0.00 C ATOM 0 H LEU A 5 3.462 -3.344 -6.496 1.00 0.00 H new ATOM 0 HA LEU A 5 1.428 -2.875 -4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.002 -1.428 -5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.551 -0.630 -5.615 1.00 0.00 H new ATOM 0 HG LEU A 5 0.766 -2.152 -8.107 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.121 0.036 -9.075 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.918 -0.408 -7.700 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.370 0.802 -7.488 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.458 -0.704 -9.168 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.798 0.046 -7.590 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.153 -1.679 -7.850 1.00 0.00 H new ATOM 86 N LYS A 6 0.014 -4.533 -5.819 1.00 0.00 N ATOM 87 CA LYS A 6 -0.638 -5.666 -6.451 1.00 0.00 C ATOM 88 C LYS A 6 -2.117 -5.663 -6.110 1.00 0.00 C ATOM 89 O LYS A 6 -2.544 -4.941 -5.212 1.00 0.00 O ATOM 90 CB LYS A 6 -0.009 -6.987 -5.999 1.00 0.00 C ATOM 91 CG LYS A 6 -0.438 -7.433 -4.608 1.00 0.00 C ATOM 92 CD LYS A 6 -0.068 -8.884 -4.354 1.00 0.00 C ATOM 93 CE LYS A 6 -0.641 -9.387 -3.038 1.00 0.00 C ATOM 94 NZ LYS A 6 -2.133 -9.352 -3.020 1.00 0.00 N ATOM 0 H LYS A 6 -0.414 -4.235 -4.943 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.509 -5.575 -7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.270 -7.766 -6.716 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.076 -6.886 -6.019 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.035 -6.799 -3.859 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.515 -7.306 -4.499 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.437 -9.503 -5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.017 -8.986 -4.342 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.302 -10.408 -2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.256 -8.778 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.459 -8.907 -2.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.477 -8.802 -3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.504 -10.322 -3.076 1.00 0.00 H new ATOM 108 N LYS A 7 -2.884 -6.473 -6.827 1.00 0.00 N ATOM 109 CA LYS A 7 -4.323 -6.576 -6.605 1.00 0.00 C ATOM 110 C LYS A 7 -4.641 -7.023 -5.183 1.00 0.00 C ATOM 111 O LYS A 7 -4.031 -7.965 -4.662 1.00 0.00 O ATOM 112 CB LYS A 7 -4.948 -7.577 -7.582 1.00 0.00 C ATOM 113 CG LYS A 7 -5.664 -6.944 -8.764 1.00 0.00 C ATOM 114 CD LYS A 7 -4.694 -6.341 -9.765 1.00 0.00 C ATOM 115 CE LYS A 7 -5.412 -5.921 -11.038 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.486 -5.292 -12.018 1.00 0.00 N ATOM 0 H LYS A 7 -2.532 -7.073 -7.573 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.742 -5.583 -6.767 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.165 -8.235 -7.958 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.656 -8.203 -7.038 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.276 -7.696 -9.261 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.341 -6.169 -8.404 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.199 -5.477 -9.321 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.916 -7.066 -10.005 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.884 -6.792 -11.492 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.209 -5.220 -10.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.815 -5.491 -12.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.465 -4.264 -11.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.530 -5.681 -11.891 1.00 0.00 H new ATOM 130 N CYS A 8 -5.605 -6.355 -4.574 1.00 0.00 N ATOM 131 CA CYS A 8 -6.037 -6.685 -3.226 1.00 0.00 C ATOM 132 C CYS A 8 -7.514 -6.344 -3.062 1.00 0.00 C ATOM 133 O CYS A 8 -7.998 -5.373 -3.638 1.00 0.00 O ATOM 134 CB CYS A 8 -5.192 -5.949 -2.180 1.00 0.00 C ATOM 135 SG CYS A 8 -5.238 -4.135 -2.304 1.00 0.00 S ATOM 0 H CYS A 8 -6.108 -5.574 -4.996 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.899 -7.755 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.534 -6.240 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.157 -6.280 -2.271 1.00 0.00 H new ATOM 140 N ARG A 9 -8.229 -7.152 -2.291 1.00 0.00 N ATOM 141 CA ARG A 9 -9.649 -6.924 -2.066 1.00 0.00 C ATOM 142 C ARG A 9 -9.909 -6.725 -0.577 1.00 0.00 C ATOM 143 O ARG A 9 -11.053 -6.767 -0.118 1.00 0.00 O ATOM 144 CB ARG A 9 -10.501 -8.086 -2.611 1.00 0.00 C ATOM 145 CG ARG A 9 -10.072 -9.467 -2.130 1.00 0.00 C ATOM 146 CD ARG A 9 -8.985 -10.061 -3.020 1.00 0.00 C ATOM 147 NE ARG A 9 -9.512 -10.522 -4.306 1.00 0.00 N ATOM 148 CZ ARG A 9 -10.165 -11.674 -4.472 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.282 -12.525 -3.456 1.00 0.00 N ATOM 150 NH2 ARG A 9 -10.672 -11.989 -5.661 1.00 0.00 N ATOM 0 H ARG A 9 -7.850 -7.969 -1.812 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.940 -6.023 -2.607 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.540 -7.923 -2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.463 -8.067 -3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.706 -9.398 -1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.935 -10.132 -2.116 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.211 -9.313 -3.194 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.511 -10.896 -2.503 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.372 -9.928 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.873 -12.297 -2.550 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.781 -13.405 -3.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.562 -11.350 -6.448 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.171 -12.870 -5.786 1.00 0.00 H new ATOM 164 N ARG A 10 -8.823 -6.502 0.162 1.00 0.00 N ATOM 165 CA ARG A 10 -8.868 -6.277 1.602 1.00 0.00 C ATOM 166 C ARG A 10 -7.454 -6.126 2.145 1.00 0.00 C ATOM 167 O ARG A 10 -6.478 -6.246 1.404 1.00 0.00 O ATOM 168 CB ARG A 10 -9.578 -7.417 2.342 1.00 0.00 C ATOM 169 CG ARG A 10 -8.906 -8.771 2.192 1.00 0.00 C ATOM 170 CD ARG A 10 -9.676 -9.849 2.930 1.00 0.00 C ATOM 171 NE ARG A 10 -11.052 -9.962 2.445 1.00 0.00 N ATOM 172 CZ ARG A 10 -11.960 -10.787 2.963 1.00 0.00 C ATOM 173 NH1 ARG A 10 -11.637 -11.571 3.988 1.00 0.00 N ATOM 174 NH2 ARG A 10 -13.191 -10.824 2.461 1.00 0.00 N ATOM 0 H ARG A 10 -7.881 -6.473 -0.227 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.437 -5.363 1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.635 -7.168 3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.602 -7.490 1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.835 -9.030 1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.888 -8.719 2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.168 -10.806 2.809 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.684 -9.625 3.997 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.333 -9.372 1.662 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.694 -11.540 4.377 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.332 -12.203 4.385 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.441 -10.220 1.678 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.885 -11.457 2.859 1.00 0.00 H new ATOM 188 N ASP A 11 -7.362 -5.868 3.439 1.00 0.00 N ATOM 189 CA ASP A 11 -6.081 -5.694 4.119 1.00 0.00 C ATOM 190 C ASP A 11 -5.234 -6.966 4.073 1.00 0.00 C ATOM 191 O ASP A 11 -4.042 -6.913 3.785 1.00 0.00 O ATOM 192 CB ASP A 11 -6.328 -5.280 5.576 1.00 0.00 C ATOM 193 CG ASP A 11 -7.433 -6.092 6.235 1.00 0.00 C ATOM 194 OD1 ASP A 11 -7.243 -7.308 6.452 1.00 0.00 O ATOM 195 OD2 ASP A 11 -8.508 -5.520 6.492 1.00 0.00 O ATOM 0 H ASP A 11 -8.172 -5.772 4.052 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.526 -4.913 3.599 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.406 -5.399 6.145 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.589 -4.222 5.610 1.00 0.00 H new ATOM 200 N SER A 12 -5.864 -8.092 4.381 1.00 0.00 N ATOM 201 CA SER A 12 -5.207 -9.398 4.420 1.00 0.00 C ATOM 202 C SER A 12 -4.472 -9.734 3.118 1.00 0.00 C ATOM 203 O SER A 12 -3.529 -10.525 3.117 1.00 0.00 O ATOM 204 CB SER A 12 -6.253 -10.473 4.709 1.00 0.00 C ATOM 205 OG SER A 12 -7.197 -10.026 5.675 1.00 0.00 O ATOM 0 H SER A 12 -6.856 -8.128 4.614 1.00 0.00 H new ATOM 0 HA SER A 12 -4.456 -9.364 5.209 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.770 -10.738 3.787 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.760 -11.376 5.069 1.00 0.00 H new ATOM 0 HG SER A 12 -7.856 -10.733 5.840 1.00 0.00 H new ATOM 211 N ASP A 13 -4.914 -9.144 2.014 1.00 0.00 N ATOM 212 CA ASP A 13 -4.306 -9.392 0.708 1.00 0.00 C ATOM 213 C ASP A 13 -2.905 -8.811 0.600 1.00 0.00 C ATOM 214 O ASP A 13 -2.204 -9.069 -0.377 1.00 0.00 O ATOM 215 CB ASP A 13 -5.154 -8.796 -0.410 1.00 0.00 C ATOM 216 CG ASP A 13 -6.389 -9.604 -0.720 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.256 -10.754 -1.170 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.498 -9.070 -0.536 1.00 0.00 O ATOM 0 H ASP A 13 -5.694 -8.487 1.995 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.248 -10.476 0.606 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.451 -7.785 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.547 -8.713 -1.312 1.00 0.00 H new ATOM 223 N CYS A 14 -2.499 -8.009 1.567 1.00 0.00 N ATOM 224 CA CYS A 14 -1.183 -7.400 1.508 1.00 0.00 C ATOM 225 C CYS A 14 -0.533 -7.388 2.889 1.00 0.00 C ATOM 226 O CYS A 14 -1.202 -7.170 3.897 1.00 0.00 O ATOM 227 CB CYS A 14 -1.303 -5.977 0.955 1.00 0.00 C ATOM 228 SG CYS A 14 0.139 -5.429 -0.017 1.00 0.00 S ATOM 0 H CYS A 14 -3.051 -7.767 2.390 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.548 -7.987 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.193 -5.916 0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.450 -5.287 1.786 1.00 0.00 H new ATOM 233 N PRO A 15 0.786 -7.633 2.949 1.00 0.00 N ATOM 234 CA PRO A 15 1.537 -7.652 4.208 1.00 0.00 C ATOM 235 C PRO A 15 1.537 -6.293 4.902 1.00 0.00 C ATOM 236 O PRO A 15 1.239 -5.274 4.283 1.00 0.00 O ATOM 237 CB PRO A 15 2.959 -8.036 3.780 1.00 0.00 C ATOM 238 CG PRO A 15 3.031 -7.673 2.338 1.00 0.00 C ATOM 239 CD PRO A 15 1.652 -7.906 1.791 1.00 0.00 C ATOM 0 HA PRO A 15 1.099 -8.342 4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.707 -7.497 4.362 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.144 -9.100 3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.332 -6.633 2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.768 -8.284 1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.431 -7.241 0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.529 -8.926 1.427 1.00 0.00 H new ATOM 247 N GLY A 16 1.876 -6.293 6.189 1.00 0.00 N ATOM 248 CA GLY A 16 1.904 -5.065 6.978 1.00 0.00 C ATOM 249 C GLY A 16 2.940 -4.044 6.520 1.00 0.00 C ATOM 250 O GLY A 16 3.151 -3.033 7.185 1.00 0.00 O ATOM 0 H GLY A 16 2.136 -7.132 6.708 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.917 -4.603 6.944 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.100 -5.321 8.019 1.00 0.00 H new ATOM 254 N ALA A 17 3.567 -4.292 5.378 1.00 0.00 N ATOM 255 CA ALA A 17 4.551 -3.372 4.828 1.00 0.00 C ATOM 256 C ALA A 17 3.838 -2.208 4.150 1.00 0.00 C ATOM 257 O ALA A 17 4.397 -1.124 3.975 1.00 0.00 O ATOM 258 CB ALA A 17 5.460 -4.091 3.843 1.00 0.00 C ATOM 0 H ALA A 17 3.410 -5.127 4.813 1.00 0.00 H new ATOM 0 HA ALA A 17 5.170 -2.985 5.637 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.190 -3.388 3.441 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.980 -4.902 4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.863 -4.499 3.028 1.00 0.00 H new ATOM 264 N CYS A 18 2.590 -2.456 3.777 1.00 0.00 N ATOM 265 CA CYS A 18 1.749 -1.470 3.121 1.00 0.00 C ATOM 266 C CYS A 18 0.296 -1.774 3.446 1.00 0.00 C ATOM 267 O CYS A 18 0.006 -2.702 4.196 1.00 0.00 O ATOM 268 CB CYS A 18 1.957 -1.502 1.603 1.00 0.00 C ATOM 269 SG CYS A 18 3.663 -1.207 1.071 1.00 0.00 S ATOM 0 H CYS A 18 2.131 -3.355 3.923 1.00 0.00 H new ATOM 0 HA CYS A 18 2.016 -0.476 3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.635 -2.472 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.312 -0.752 1.145 1.00 0.00 H new ATOM 0 HG CYS A 18 4.414 -1.007 2.113 1.00 0.00 H new ATOM 275 N ILE A 19 -0.615 -1.008 2.877 1.00 0.00 N ATOM 276 CA ILE A 19 -2.037 -1.228 3.114 1.00 0.00 C ATOM 277 C ILE A 19 -2.812 -1.187 1.809 1.00 0.00 C ATOM 278 O ILE A 19 -2.482 -0.422 0.906 1.00 0.00 O ATOM 279 CB ILE A 19 -2.672 -0.222 4.107 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.450 1.239 3.672 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.148 -0.454 5.518 1.00 0.00 C ATOM 282 CD1 ILE A 19 -1.081 1.801 4.010 1.00 0.00 C ATOM 0 H ILE A 19 -0.402 -0.232 2.251 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.103 -2.216 3.569 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.748 -0.398 4.103 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.601 1.310 2.595 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.210 1.863 4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.607 0.263 6.199 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.396 -1.467 5.836 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.066 -0.325 5.530 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.016 2.833 3.666 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.930 1.768 5.089 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.312 1.206 3.518 1.00 0.00 H new ATOM 294 N CYS A 20 -3.839 -2.016 1.719 1.00 0.00 N ATOM 295 CA CYS A 20 -4.670 -2.084 0.523 1.00 0.00 C ATOM 296 C CYS A 20 -5.501 -0.815 0.383 1.00 0.00 C ATOM 297 O CYS A 20 -6.335 -0.517 1.236 1.00 0.00 O ATOM 298 CB CYS A 20 -5.585 -3.309 0.591 1.00 0.00 C ATOM 299 SG CYS A 20 -6.593 -3.580 -0.900 1.00 0.00 S ATOM 0 H CYS A 20 -4.120 -2.655 2.463 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.023 -2.174 -0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.974 -4.194 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.249 -3.204 1.449 1.00 0.00 H new ATOM 304 N ARG A 21 -5.265 -0.064 -0.685 1.00 0.00 N ATOM 305 CA ARG A 21 -6.005 1.167 -0.913 1.00 0.00 C ATOM 306 C ARG A 21 -7.352 0.892 -1.576 1.00 0.00 C ATOM 307 O ARG A 21 -7.675 -0.247 -1.906 1.00 0.00 O ATOM 308 CB ARG A 21 -5.183 2.164 -1.729 1.00 0.00 C ATOM 309 CG ARG A 21 -3.907 2.605 -1.027 1.00 0.00 C ATOM 310 CD ARG A 21 -4.208 3.131 0.370 1.00 0.00 C ATOM 311 NE ARG A 21 -2.999 3.461 1.129 1.00 0.00 N ATOM 312 CZ ARG A 21 -2.254 4.554 0.934 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.575 5.434 -0.008 1.00 0.00 N ATOM 314 NH2 ARG A 21 -1.186 4.766 1.691 1.00 0.00 N ATOM 0 H ARG A 21 -4.573 -0.284 -1.401 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.202 1.616 0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.926 1.714 -2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.794 3.041 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.214 1.766 -0.962 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.414 3.381 -1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.835 4.019 0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.782 2.384 0.918 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.705 2.811 1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.397 5.279 -0.591 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.999 6.264 -0.148 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.936 4.097 2.419 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.615 5.599 1.546 1.00 0.00 H new ATOM 328 N GLY A 22 -8.130 1.950 -1.755 1.00 0.00 N ATOM 329 CA GLY A 22 -9.450 1.835 -2.357 1.00 0.00 C ATOM 330 C GLY A 22 -9.430 1.406 -3.814 1.00 0.00 C ATOM 331 O GLY A 22 -10.422 0.894 -4.324 1.00 0.00 O ATOM 0 H GLY A 22 -7.869 2.900 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.037 1.116 -1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.959 2.796 -2.279 1.00 0.00 H new ATOM 335 N ASN A 23 -8.310 1.627 -4.489 1.00 0.00 N ATOM 336 CA ASN A 23 -8.186 1.269 -5.901 1.00 0.00 C ATOM 337 C ASN A 23 -7.951 -0.231 -6.091 1.00 0.00 C ATOM 338 O ASN A 23 -7.807 -0.700 -7.219 1.00 0.00 O ATOM 339 CB ASN A 23 -7.063 2.075 -6.570 1.00 0.00 C ATOM 340 CG ASN A 23 -5.704 1.851 -5.933 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.529 2.042 -4.732 1.00 0.00 O ATOM 342 ND2 ASN A 23 -4.728 1.464 -6.736 1.00 0.00 N ATOM 0 H ASN A 23 -7.475 2.051 -4.086 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.132 1.518 -6.381 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.011 1.806 -7.625 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.309 3.136 -6.523 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.790 1.314 -6.363 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.912 1.316 -7.728 1.00 0.00 H new ATOM 349 N GLY A 24 -7.940 -0.976 -4.992 1.00 0.00 N ATOM 350 CA GLY A 24 -7.750 -2.415 -5.060 1.00 0.00 C ATOM 351 C GLY A 24 -6.303 -2.824 -5.266 1.00 0.00 C ATOM 352 O GLY A 24 -6.022 -3.891 -5.825 1.00 0.00 O ATOM 0 H GLY A 24 -8.060 -0.607 -4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.120 -2.867 -4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.352 -2.815 -5.876 1.00 0.00 H new ATOM 356 N TYR A 25 -5.383 -1.993 -4.791 1.00 0.00 N ATOM 357 CA TYR A 25 -3.959 -2.283 -4.897 1.00 0.00 C ATOM 358 C TYR A 25 -3.256 -1.914 -3.602 1.00 0.00 C ATOM 359 O TYR A 25 -3.754 -1.098 -2.816 1.00 0.00 O ATOM 360 CB TYR A 25 -3.272 -1.514 -6.034 1.00 0.00 C ATOM 361 CG TYR A 25 -3.724 -1.856 -7.440 1.00 0.00 C ATOM 362 CD1 TYR A 25 -4.974 -1.480 -7.910 1.00 0.00 C ATOM 363 CD2 TYR A 25 -2.879 -2.539 -8.307 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.373 -1.773 -9.198 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.272 -2.839 -9.596 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.518 -2.452 -10.036 1.00 0.00 C ATOM 367 OH TYR A 25 -4.911 -2.740 -11.325 1.00 0.00 O ATOM 0 H TYR A 25 -5.599 -1.110 -4.327 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.883 -3.350 -5.106 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.432 -0.448 -5.872 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.198 -1.689 -5.967 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.648 -0.948 -7.255 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.899 -2.840 -7.967 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.350 -1.471 -9.546 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.606 -3.375 -10.256 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.211 -2.459 -11.951 1.00 0.00 H new ATOM 377 N CYS A 26 -2.092 -2.502 -3.397 1.00 0.00 N ATOM 378 CA CYS A 26 -1.296 -2.226 -2.210 1.00 0.00 C ATOM 379 C CYS A 26 -0.731 -0.813 -2.271 1.00 0.00 C ATOM 380 O CYS A 26 -0.229 -0.379 -3.306 1.00 0.00 O ATOM 381 CB CYS A 26 -0.143 -3.221 -2.074 1.00 0.00 C ATOM 382 SG CYS A 26 -0.652 -4.954 -1.829 1.00 0.00 S ATOM 0 H CYS A 26 -1.674 -3.176 -4.038 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.950 -2.325 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.476 -3.162 -2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.482 -2.919 -1.234 1.00 0.00 H new ATOM 387 N GLY A 27 -0.809 -0.106 -1.161 1.00 0.00 N ATOM 388 CA GLY A 27 -0.296 1.241 -1.101 1.00 0.00 C ATOM 389 C GLY A 27 0.651 1.411 0.062 1.00 0.00 C ATOM 390 O GLY A 27 0.304 1.084 1.202 1.00 0.00 O ATOM 0 H GLY A 27 -1.222 -0.444 -0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.220 1.479 -2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.123 1.945 -1.006 1.00 0.00 H new ATOM 394 N SER A 28 1.845 1.904 -0.223 1.00 0.00 N ATOM 395 CA SER A 28 2.860 2.112 0.796 1.00 0.00 C ATOM 396 C SER A 28 2.423 3.188 1.784 1.00 0.00 C ATOM 397 O SER A 28 1.721 4.126 1.414 1.00 0.00 O ATOM 398 CB SER A 28 4.182 2.499 0.136 1.00 0.00 C ATOM 399 OG SER A 28 4.554 1.540 -0.841 1.00 0.00 O ATOM 0 H SER A 28 2.137 2.170 -1.163 1.00 0.00 H new ATOM 0 HA SER A 28 2.996 1.183 1.349 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.089 3.481 -0.328 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.963 2.577 0.892 1.00 0.00 H new ATOM 0 HG SER A 28 4.381 0.639 -0.497 1.00 0.00 H new ATOM 405 N GLY A 29 2.830 3.036 3.040 1.00 0.00 N ATOM 406 CA GLY A 29 2.466 3.995 4.068 1.00 0.00 C ATOM 407 C GLY A 29 2.951 5.401 3.761 1.00 0.00 C ATOM 408 O GLY A 29 2.276 6.378 4.072 1.00 0.00 O ATOM 0 H GLY A 29 3.408 2.262 3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.382 4.006 4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.882 3.673 5.023 1.00 0.00 H new ATOM 412 N SER A 30 4.129 5.502 3.162 1.00 0.00 N ATOM 413 CA SER A 30 4.705 6.795 2.825 1.00 0.00 C ATOM 414 C SER A 30 4.350 7.219 1.396 1.00 0.00 C ATOM 415 O SER A 30 5.166 7.829 0.705 1.00 0.00 O ATOM 416 CB SER A 30 6.224 6.734 2.995 1.00 0.00 C ATOM 417 OG SER A 30 6.568 6.192 4.260 1.00 0.00 O ATOM 0 H SER A 30 4.705 4.702 2.899 1.00 0.00 H new ATOM 0 HA SER A 30 4.287 7.541 3.500 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.659 6.125 2.203 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.646 7.734 2.896 1.00 0.00 H new ATOM 0 HG SER A 30 7.544 6.160 4.348 1.00 0.00 H new ATOM 423 N ASP A 31 3.130 6.911 0.963 1.00 0.00 N ATOM 424 CA ASP A 31 2.685 7.284 -0.378 1.00 0.00 C ATOM 425 C ASP A 31 2.506 8.792 -0.466 1.00 0.00 C ATOM 426 O ASP A 31 2.739 9.397 -1.513 1.00 0.00 O ATOM 427 CB ASP A 31 1.387 6.563 -0.762 1.00 0.00 C ATOM 428 CG ASP A 31 0.193 6.996 0.065 1.00 0.00 C ATOM 429 OD1 ASP A 31 0.276 6.934 1.309 1.00 0.00 O ATOM 430 OD2 ASP A 31 -0.847 7.349 -0.526 1.00 0.00 O ATOM 0 H ASP A 31 2.436 6.408 1.516 1.00 0.00 H new ATOM 0 HA ASP A 31 3.453 6.974 -1.087 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.176 6.746 -1.816 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.529 5.488 -0.647 1.00 0.00 H new ATOM 435 N GLY A 32 2.116 9.394 0.657 1.00 0.00 N ATOM 436 CA GLY A 32 1.934 10.835 0.726 1.00 0.00 C ATOM 437 C GLY A 32 3.262 11.570 0.783 1.00 0.00 C ATOM 438 O GLY A 32 3.481 12.422 1.645 1.00 0.00 O ATOM 0 H GLY A 32 1.921 8.902 1.529 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.369 11.172 -0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.342 11.085 1.607 1.00 0.00 H new ATOM 442 N GLY A 33 4.145 11.222 -0.137 1.00 0.00 N ATOM 443 CA GLY A 33 5.459 11.822 -0.214 1.00 0.00 C ATOM 444 C GLY A 33 6.234 11.241 -1.373 1.00 0.00 C ATOM 445 O GLY A 33 6.840 11.967 -2.158 1.00 0.00 O ATOM 0 H GLY A 33 3.968 10.515 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.367 12.901 -0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.000 11.650 0.717 1.00 0.00 H new ATOM 449 N VAL A 34 6.179 9.920 -1.495 1.00 0.00 N ATOM 450 CA VAL A 34 6.846 9.216 -2.579 1.00 0.00 C ATOM 451 C VAL A 34 5.913 8.158 -3.157 1.00 0.00 C ATOM 452 O VAL A 34 5.334 7.359 -2.423 1.00 0.00 O ATOM 453 CB VAL A 34 8.175 8.555 -2.132 1.00 0.00 C ATOM 454 CG1 VAL A 34 9.244 9.609 -1.885 1.00 0.00 C ATOM 455 CG2 VAL A 34 7.974 7.702 -0.886 1.00 0.00 C ATOM 0 H VAL A 34 5.674 9.312 -0.850 1.00 0.00 H new ATOM 0 HA VAL A 34 7.094 9.956 -3.340 1.00 0.00 H new ATOM 0 HB VAL A 34 8.509 7.903 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.168 9.123 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.421 10.170 -2.803 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.909 10.290 -1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.923 7.251 -0.596 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.606 8.327 -0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.249 6.916 -1.096 1.00 0.00 H new TER 465 VAL A 34