USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 6 THR OG1 : rot 48:sc= 0.0771 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -130:sc= -1.04 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 110:sc= 0.889 USER MOD Single : A 30 HIS : no HD1:sc= -2.38 K(o=-2.4,f=-3.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0175 USER MOD Single : A 41 SER OG : rot -60:sc= 0.433 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.640 7.406 -0.935 1.00 0.00 N ATOM 43 CA CYS A 4 10.404 7.449 -1.707 1.00 0.00 C ATOM 44 C CYS A 4 9.634 6.139 -1.576 1.00 0.00 C ATOM 45 O CYS A 4 8.404 6.127 -1.583 1.00 0.00 O ATOM 46 CB CYS A 4 10.708 7.730 -3.180 1.00 0.00 C ATOM 47 SG CYS A 4 10.867 9.501 -3.582 1.00 0.00 S ATOM 0 HA CYS A 4 9.785 8.254 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.633 7.222 -3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.916 7.299 -3.792 1.00 0.00 H new ATOM 52 N THR A 5 10.368 5.037 -1.457 1.00 0.00 N ATOM 53 CA THR A 5 9.754 3.721 -1.324 1.00 0.00 C ATOM 54 C THR A 5 8.878 3.405 -2.532 1.00 0.00 C ATOM 55 O THR A 5 7.723 3.827 -2.600 1.00 0.00 O ATOM 56 CB THR A 5 8.923 3.649 -0.043 1.00 0.00 C ATOM 57 OG1 THR A 5 9.351 4.627 0.889 1.00 0.00 O ATOM 58 CG2 THR A 5 8.993 2.301 0.642 1.00 0.00 C ATOM 0 H THR A 5 11.388 5.029 -1.450 1.00 0.00 H new ATOM 0 HA THR A 5 10.551 2.979 -1.272 1.00 0.00 H new ATOM 0 HB THR A 5 7.894 3.826 -0.357 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.806 4.566 1.701 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.381 2.319 1.544 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.622 1.530 -0.033 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.027 2.082 0.909 1.00 0.00 H new ATOM 66 N THR A 6 9.434 2.663 -3.483 1.00 0.00 N ATOM 67 CA THR A 6 8.702 2.291 -4.689 1.00 0.00 C ATOM 68 C THR A 6 7.817 1.076 -4.435 1.00 0.00 C ATOM 69 O THR A 6 8.302 0.009 -4.060 1.00 0.00 O ATOM 70 CB THR A 6 9.675 1.999 -5.832 1.00 0.00 C ATOM 71 OG1 THR A 6 10.901 1.498 -5.330 1.00 0.00 O ATOM 72 CG2 THR A 6 9.988 3.215 -6.677 1.00 0.00 C ATOM 0 H THR A 6 10.389 2.307 -3.443 1.00 0.00 H new ATOM 0 HA THR A 6 8.064 3.129 -4.970 1.00 0.00 H new ATOM 0 HB THR A 6 9.173 1.261 -6.458 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.722 0.785 -4.682 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.684 2.938 -7.469 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.068 3.597 -7.119 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.438 3.986 -6.052 1.00 0.00 H new ATOM 80 N GLY A 7 6.515 1.244 -4.643 1.00 0.00 N ATOM 81 CA GLY A 7 5.582 0.153 -4.432 1.00 0.00 C ATOM 82 C GLY A 7 4.171 0.502 -4.868 1.00 0.00 C ATOM 83 O GLY A 7 3.939 1.579 -5.419 1.00 0.00 O ATOM 0 H GLY A 7 6.089 2.117 -4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.923 -0.724 -4.983 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.576 -0.117 -3.376 1.00 0.00 H new ATOM 87 N PRO A 8 3.199 -0.395 -4.633 1.00 0.00 N ATOM 88 CA PRO A 8 1.801 -0.162 -5.012 1.00 0.00 C ATOM 89 C PRO A 8 1.142 0.916 -4.158 1.00 0.00 C ATOM 90 O PRO A 8 0.221 1.600 -4.605 1.00 0.00 O ATOM 91 CB PRO A 8 1.136 -1.518 -4.768 1.00 0.00 C ATOM 92 CG PRO A 8 1.978 -2.172 -3.728 1.00 0.00 C ATOM 93 CD PRO A 8 3.385 -1.705 -3.981 1.00 0.00 C ATOM 0 HA PRO A 8 1.711 0.193 -6.039 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.108 -1.399 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.102 -2.112 -5.681 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.648 -1.894 -2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.909 -3.258 -3.796 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.951 -1.616 -3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.930 -2.399 -4.621 1.00 0.00 H new ATOM 101 N CYS A 9 1.621 1.063 -2.927 1.00 0.00 N ATOM 102 CA CYS A 9 1.078 2.059 -2.010 1.00 0.00 C ATOM 103 C CYS A 9 1.538 3.461 -2.394 1.00 0.00 C ATOM 104 O CYS A 9 0.817 4.439 -2.193 1.00 0.00 O ATOM 105 CB CYS A 9 1.503 1.746 -0.574 1.00 0.00 C ATOM 106 SG CYS A 9 0.593 0.364 0.188 1.00 0.00 S ATOM 0 H CYS A 9 2.383 0.506 -2.542 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.009 2.022 -2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.568 1.515 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.365 2.638 0.037 1.00 0.00 H new ATOM 111 N CYS A 10 2.742 3.552 -2.949 1.00 0.00 N ATOM 112 CA CYS A 10 3.299 4.836 -3.361 1.00 0.00 C ATOM 113 C CYS A 10 3.140 5.039 -4.864 1.00 0.00 C ATOM 114 O CYS A 10 3.535 4.188 -5.661 1.00 0.00 O ATOM 115 CB CYS A 10 4.777 4.923 -2.977 1.00 0.00 C ATOM 116 SG CYS A 10 5.149 4.316 -1.300 1.00 0.00 S ATOM 0 H CYS A 10 3.351 2.753 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 10 2.751 5.624 -2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.362 4.351 -3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.101 5.961 -3.056 1.00 0.00 H new ATOM 121 N ARG A 11 2.561 6.173 -5.245 1.00 0.00 N ATOM 122 CA ARG A 11 2.351 6.489 -6.653 1.00 0.00 C ATOM 123 C ARG A 11 3.668 6.851 -7.331 1.00 0.00 C ATOM 124 O ARG A 11 4.223 6.061 -8.096 1.00 0.00 O ATOM 125 CB ARG A 11 1.356 7.642 -6.797 1.00 0.00 C ATOM 126 CG ARG A 11 -0.064 7.273 -6.398 1.00 0.00 C ATOM 127 CD ARG A 11 -0.859 6.754 -7.585 1.00 0.00 C ATOM 128 NE ARG A 11 -2.258 7.173 -7.532 1.00 0.00 N ATOM 129 CZ ARG A 11 -3.083 7.134 -8.576 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.654 6.698 -9.754 1.00 0.00 N ATOM 131 NH2 ARG A 11 -4.340 7.533 -8.441 1.00 0.00 N ATOM 0 H ARG A 11 2.229 6.888 -4.598 1.00 0.00 H new ATOM 0 HA ARG A 11 1.943 5.604 -7.141 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.691 8.479 -6.184 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.357 7.984 -7.832 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.038 6.514 -5.616 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.564 8.146 -5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.407 7.114 -8.509 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.807 5.665 -7.608 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.624 7.515 -6.643 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.688 6.391 -9.863 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.291 6.670 -10.550 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.674 7.869 -7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.973 7.504 -9.240 1.00 0.00 H new ATOM 145 N GLN A 12 4.165 8.049 -7.044 1.00 0.00 N ATOM 146 CA GLN A 12 5.418 8.517 -7.624 1.00 0.00 C ATOM 147 C GLN A 12 6.529 8.538 -6.578 1.00 0.00 C ATOM 148 O GLN A 12 7.706 8.387 -6.905 1.00 0.00 O ATOM 149 CB GLN A 12 5.238 9.914 -8.221 1.00 0.00 C ATOM 150 CG GLN A 12 4.140 9.991 -9.269 1.00 0.00 C ATOM 151 CD GLN A 12 4.471 10.956 -10.390 1.00 0.00 C ATOM 152 OE1 GLN A 12 4.840 12.105 -10.148 1.00 0.00 O ATOM 153 NE2 GLN A 12 4.340 10.492 -11.628 1.00 0.00 N ATOM 0 H GLN A 12 3.719 8.714 -6.413 1.00 0.00 H new ATOM 0 HA GLN A 12 5.703 7.824 -8.416 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.013 10.617 -7.419 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.179 10.233 -8.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.971 8.998 -9.687 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.209 10.299 -8.793 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.031 9.532 -11.783 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.548 11.095 -12.424 1.00 0.00 H new ATOM 162 N CYS A 13 6.146 8.725 -5.319 1.00 0.00 N ATOM 163 CA CYS A 13 7.110 8.765 -4.225 1.00 0.00 C ATOM 164 C CYS A 13 6.401 8.722 -2.875 1.00 0.00 C ATOM 165 O CYS A 13 6.829 8.018 -1.960 1.00 0.00 O ATOM 166 CB CYS A 13 7.972 10.026 -4.323 1.00 0.00 C ATOM 167 SG CYS A 13 9.583 9.763 -5.132 1.00 0.00 S ATOM 0 H CYS A 13 5.176 8.851 -5.031 1.00 0.00 H new ATOM 0 HA CYS A 13 7.752 7.888 -4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.421 10.788 -4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.141 10.417 -3.320 1.00 0.00 H new ATOM 172 N LYS A 14 5.315 9.480 -2.757 1.00 0.00 N ATOM 173 CA LYS A 14 4.547 9.528 -1.519 1.00 0.00 C ATOM 174 C LYS A 14 3.619 8.323 -1.408 1.00 0.00 C ATOM 175 O LYS A 14 2.888 8.001 -2.344 1.00 0.00 O ATOM 176 CB LYS A 14 3.733 10.821 -1.449 1.00 0.00 C ATOM 177 CG LYS A 14 2.704 10.954 -2.559 1.00 0.00 C ATOM 178 CD LYS A 14 1.345 10.432 -2.124 1.00 0.00 C ATOM 179 CE LYS A 14 0.431 11.562 -1.678 1.00 0.00 C ATOM 180 NZ LYS A 14 -0.452 11.150 -0.552 1.00 0.00 N ATOM 0 H LYS A 14 4.948 10.069 -3.504 1.00 0.00 H new ATOM 0 HA LYS A 14 5.248 9.503 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.224 10.868 -0.486 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.413 11.671 -1.492 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.616 12.000 -2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.042 10.404 -3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.881 9.891 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.471 9.721 -1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.034 12.417 -1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.181 11.887 -2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.060 11.948 -0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.045 10.350 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.131 10.864 0.260 1.00 0.00 H new ATOM 194 N LEU A 15 3.653 7.660 -0.256 1.00 0.00 N ATOM 195 CA LEU A 15 2.815 6.490 -0.022 1.00 0.00 C ATOM 196 C LEU A 15 1.341 6.878 0.028 1.00 0.00 C ATOM 197 O LEU A 15 1.002 8.055 0.147 1.00 0.00 O ATOM 198 CB LEU A 15 3.218 5.801 1.283 1.00 0.00 C ATOM 199 CG LEU A 15 3.159 6.687 2.528 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.743 6.734 3.083 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.131 6.185 3.585 1.00 0.00 C ATOM 0 H LEU A 15 4.252 7.913 0.530 1.00 0.00 H new ATOM 0 HA LEU A 15 2.962 5.797 -0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.568 4.940 1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.233 5.419 1.176 1.00 0.00 H new ATOM 0 HG LEU A 15 3.450 7.699 2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.720 7.369 3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.070 7.140 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.423 5.727 3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.076 6.827 4.464 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.870 5.164 3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.145 6.203 3.185 1.00 0.00 H new ATOM 213 N LYS A 16 0.468 5.879 -0.063 1.00 0.00 N ATOM 214 CA LYS A 16 -0.970 6.116 -0.028 1.00 0.00 C ATOM 215 C LYS A 16 -1.460 6.284 1.408 1.00 0.00 C ATOM 216 O LYS A 16 -0.797 5.856 2.353 1.00 0.00 O ATOM 217 CB LYS A 16 -1.714 4.961 -0.701 1.00 0.00 C ATOM 218 CG LYS A 16 -1.935 5.165 -2.191 1.00 0.00 C ATOM 219 CD LYS A 16 -2.213 3.849 -2.898 1.00 0.00 C ATOM 220 CE LYS A 16 -1.775 3.895 -4.353 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.668 4.755 -5.176 1.00 0.00 N ATOM 0 H LYS A 16 0.732 4.899 -0.161 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.174 7.038 -0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.152 4.040 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.680 4.829 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.772 5.846 -2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.055 5.636 -2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.690 3.042 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.278 3.624 -2.844 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.754 4.271 -4.413 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.767 2.885 -4.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.335 4.759 -6.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.638 4.382 -5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.656 5.726 -4.802 1.00 0.00 H new ATOM 235 N PRO A 17 -2.634 6.912 1.591 1.00 0.00 N ATOM 236 CA PRO A 17 -3.212 7.135 2.921 1.00 0.00 C ATOM 237 C PRO A 17 -3.534 5.829 3.639 1.00 0.00 C ATOM 238 O PRO A 17 -3.926 4.845 3.013 1.00 0.00 O ATOM 239 CB PRO A 17 -4.499 7.918 2.634 1.00 0.00 C ATOM 240 CG PRO A 17 -4.812 7.641 1.204 1.00 0.00 C ATOM 241 CD PRO A 17 -3.489 7.452 0.520 1.00 0.00 C ATOM 0 HA PRO A 17 -2.519 7.661 3.578 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.311 7.594 3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.358 8.985 2.807 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.433 6.750 1.106 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.367 8.467 0.759 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.565 6.763 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.100 8.392 0.128 1.00 0.00 H new ATOM 249 N ALA A 18 -3.364 5.829 4.957 1.00 0.00 N ATOM 250 CA ALA A 18 -3.636 4.646 5.763 1.00 0.00 C ATOM 251 C ALA A 18 -5.107 4.253 5.684 1.00 0.00 C ATOM 252 O ALA A 18 -5.981 4.983 6.151 1.00 0.00 O ATOM 253 CB ALA A 18 -3.229 4.888 7.208 1.00 0.00 C ATOM 0 H ALA A 18 -3.039 6.636 5.489 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.046 3.821 5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.438 3.996 7.799 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.163 5.112 7.253 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.794 5.729 7.609 1.00 0.00 H new ATOM 259 N GLY A 19 -5.373 3.095 5.089 1.00 0.00 N ATOM 260 CA GLY A 19 -6.740 2.623 4.960 1.00 0.00 C ATOM 261 C GLY A 19 -7.211 2.594 3.519 1.00 0.00 C ATOM 262 O GLY A 19 -8.409 2.681 3.249 1.00 0.00 O ATOM 0 H GLY A 19 -4.667 2.475 4.694 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.817 1.622 5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.400 3.267 5.542 1.00 0.00 H new ATOM 266 N THR A 20 -6.268 2.471 2.590 1.00 0.00 N ATOM 267 CA THR A 20 -6.595 2.430 1.169 1.00 0.00 C ATOM 268 C THR A 20 -6.029 1.173 0.516 1.00 0.00 C ATOM 269 O THR A 20 -4.974 0.678 0.911 1.00 0.00 O ATOM 270 CB THR A 20 -6.052 3.675 0.465 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.581 4.851 1.049 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.371 3.715 -1.014 1.00 0.00 C ATOM 0 H THR A 20 -5.272 2.398 2.796 1.00 0.00 H new ATOM 0 HA THR A 20 -7.680 2.410 1.071 1.00 0.00 H new ATOM 0 HB THR A 20 -4.970 3.625 0.585 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.936 5.434 0.346 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.957 4.624 -1.451 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.934 2.845 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.452 3.705 -1.153 1.00 0.00 H new ATOM 280 N THR A 21 -6.740 0.662 -0.484 1.00 0.00 N ATOM 281 CA THR A 21 -6.310 -0.538 -1.192 1.00 0.00 C ATOM 282 C THR A 21 -5.007 -0.289 -1.945 1.00 0.00 C ATOM 283 O THR A 21 -4.573 0.853 -2.094 1.00 0.00 O ATOM 284 CB THR A 21 -7.397 -1.001 -2.165 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.330 0.037 -2.408 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.169 -2.204 -1.668 1.00 0.00 C ATOM 0 H THR A 21 -7.616 1.060 -0.822 1.00 0.00 H new ATOM 0 HA THR A 21 -6.137 -1.322 -0.454 1.00 0.00 H new ATOM 0 HB THR A 21 -6.869 -1.278 -3.078 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.015 -0.279 -3.033 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.924 -2.481 -2.404 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.485 -3.039 -1.518 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.655 -1.959 -0.724 1.00 0.00 H new ATOM 294 N CYS A 22 -4.388 -1.366 -2.418 1.00 0.00 N ATOM 295 CA CYS A 22 -3.135 -1.264 -3.157 1.00 0.00 C ATOM 296 C CYS A 22 -2.950 -2.458 -4.088 1.00 0.00 C ATOM 297 O CYS A 22 -2.558 -2.300 -5.244 1.00 0.00 O ATOM 298 CB CYS A 22 -1.953 -1.165 -2.190 1.00 0.00 C ATOM 299 SG CYS A 22 -1.890 -2.500 -0.951 1.00 0.00 S ATOM 0 H CYS A 22 -4.734 -2.319 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.175 -0.359 -3.764 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.026 -1.173 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.000 -0.206 -1.673 1.00 0.00 H new ATOM 304 N TRP A 23 -3.234 -3.653 -3.579 1.00 0.00 N ATOM 305 CA TRP A 23 -3.097 -4.871 -4.369 1.00 0.00 C ATOM 306 C TRP A 23 -4.333 -5.104 -5.229 1.00 0.00 C ATOM 307 O TRP A 23 -4.282 -4.992 -6.454 1.00 0.00 O ATOM 308 CB TRP A 23 -2.861 -6.076 -3.456 1.00 0.00 C ATOM 309 CG TRP A 23 -2.099 -7.181 -4.120 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.139 -7.049 -5.080 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.234 -8.586 -3.876 1.00 0.00 C ATOM 312 NE1 TRP A 23 -0.667 -8.286 -5.448 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.323 -9.245 -4.723 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.035 -9.350 -3.022 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.192 -10.632 -4.741 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.904 -10.726 -3.041 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.989 -11.355 -3.895 1.00 0.00 C ATOM 0 H TRP A 23 -3.560 -3.803 -2.624 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.236 -4.750 -5.027 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.317 -5.750 -2.569 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.823 -6.460 -3.117 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.800 -6.110 -5.491 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.055 -8.461 -6.147 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.743 -8.874 -2.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.487 -11.119 -5.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.518 -11.327 -2.386 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.911 -12.432 -3.886 1.00 0.00 H new ATOM 328 N LYS A 24 -5.441 -5.427 -4.577 1.00 0.00 N ATOM 329 CA LYS A 24 -6.699 -5.678 -5.273 1.00 0.00 C ATOM 330 C LYS A 24 -6.532 -6.762 -6.334 1.00 0.00 C ATOM 331 O LYS A 24 -6.287 -6.467 -7.503 1.00 0.00 O ATOM 332 CB LYS A 24 -7.213 -4.390 -5.920 1.00 0.00 C ATOM 333 CG LYS A 24 -8.727 -4.327 -6.030 1.00 0.00 C ATOM 334 CD LYS A 24 -9.165 -3.481 -7.214 1.00 0.00 C ATOM 335 CE LYS A 24 -10.645 -3.142 -7.140 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.260 -3.040 -8.492 1.00 0.00 N ATOM 0 H LYS A 24 -5.496 -5.522 -3.563 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.426 -6.025 -4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.863 -3.537 -5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.780 -4.296 -6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.127 -5.335 -6.134 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.143 -3.912 -5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.581 -2.561 -7.241 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.959 -4.016 -8.141 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.164 -3.907 -6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.775 -2.199 -6.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.269 -2.808 -8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.782 -2.293 -9.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.159 -3.948 -8.989 1.00 0.00 H new ATOM 350 N THR A 25 -6.666 -8.017 -5.917 1.00 0.00 N ATOM 351 CA THR A 25 -6.530 -9.144 -6.831 1.00 0.00 C ATOM 352 C THR A 25 -7.512 -10.255 -6.474 1.00 0.00 C ATOM 353 O THR A 25 -7.493 -10.781 -5.362 1.00 0.00 O ATOM 354 CB THR A 25 -5.099 -9.684 -6.799 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.961 -10.790 -7.674 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.657 -10.130 -5.422 1.00 0.00 C ATOM 0 H THR A 25 -6.869 -8.278 -4.952 1.00 0.00 H new ATOM 0 HA THR A 25 -6.756 -8.792 -7.838 1.00 0.00 H new ATOM 0 HB THR A 25 -4.469 -8.851 -7.112 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.039 -11.120 -7.641 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.633 -10.502 -5.471 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.704 -9.286 -4.734 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.315 -10.924 -5.068 1.00 0.00 H new ATOM 364 N SER A 26 -8.371 -10.606 -7.426 1.00 0.00 N ATOM 365 CA SER A 26 -9.362 -11.654 -7.212 1.00 0.00 C ATOM 366 C SER A 26 -10.297 -11.292 -6.062 1.00 0.00 C ATOM 367 O SER A 26 -10.785 -12.167 -5.347 1.00 0.00 O ATOM 368 CB SER A 26 -8.670 -12.988 -6.921 1.00 0.00 C ATOM 369 OG SER A 26 -9.371 -14.066 -7.516 1.00 0.00 O ATOM 0 H SER A 26 -8.401 -10.180 -8.352 1.00 0.00 H new ATOM 0 HA SER A 26 -9.954 -11.750 -8.122 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.648 -12.961 -7.299 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.607 -13.141 -5.844 1.00 0.00 H new ATOM 0 HG SER A 26 -8.908 -14.907 -7.317 1.00 0.00 H new ATOM 375 N VAL A 27 -10.539 -9.996 -5.889 1.00 0.00 N ATOM 376 CA VAL A 27 -11.414 -9.513 -4.826 1.00 0.00 C ATOM 377 C VAL A 27 -10.761 -9.693 -3.460 1.00 0.00 C ATOM 378 O VAL A 27 -11.443 -9.902 -2.457 1.00 0.00 O ATOM 379 CB VAL A 27 -12.774 -10.239 -4.833 1.00 0.00 C ATOM 380 CG1 VAL A 27 -13.753 -9.548 -3.897 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.335 -10.309 -6.245 1.00 0.00 C ATOM 0 H VAL A 27 -10.141 -9.260 -6.472 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.582 -8.453 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.623 -11.258 -4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -14.707 -10.075 -3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.354 -9.556 -2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.901 -8.518 -4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.295 -10.825 -6.230 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.471 -9.299 -6.633 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.641 -10.853 -6.886 1.00 0.00 H new ATOM 391 N SER A 28 -9.436 -9.610 -3.431 1.00 0.00 N ATOM 392 CA SER A 28 -8.687 -9.764 -2.189 1.00 0.00 C ATOM 393 C SER A 28 -7.464 -8.852 -2.174 1.00 0.00 C ATOM 394 O SER A 28 -6.403 -9.211 -2.684 1.00 0.00 O ATOM 395 CB SER A 28 -8.254 -11.219 -2.007 1.00 0.00 C ATOM 396 OG SER A 28 -7.771 -11.448 -0.694 1.00 0.00 O ATOM 0 H SER A 28 -8.858 -9.437 -4.253 1.00 0.00 H new ATOM 0 HA SER A 28 -9.340 -9.480 -1.363 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.097 -11.880 -2.208 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.477 -11.464 -2.731 1.00 0.00 H new ATOM 0 HG SER A 28 -7.502 -12.386 -0.603 1.00 0.00 H new ATOM 402 N SER A 29 -7.620 -7.671 -1.585 1.00 0.00 N ATOM 403 CA SER A 29 -6.529 -6.707 -1.502 1.00 0.00 C ATOM 404 C SER A 29 -5.823 -6.800 -0.153 1.00 0.00 C ATOM 405 O SER A 29 -6.252 -7.539 0.733 1.00 0.00 O ATOM 406 CB SER A 29 -7.056 -5.288 -1.718 1.00 0.00 C ATOM 407 OG SER A 29 -8.298 -5.099 -1.061 1.00 0.00 O ATOM 0 H SER A 29 -8.492 -7.358 -1.158 1.00 0.00 H new ATOM 0 HA SER A 29 -5.809 -6.942 -2.286 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.330 -4.566 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.173 -5.099 -2.785 1.00 0.00 H new ATOM 0 HG SER A 29 -8.177 -4.490 -0.302 1.00 0.00 H new ATOM 413 N HIS A 30 -4.739 -6.047 -0.005 1.00 0.00 N ATOM 414 CA HIS A 30 -3.973 -6.044 1.236 1.00 0.00 C ATOM 415 C HIS A 30 -4.194 -4.750 2.014 1.00 0.00 C ATOM 416 O HIS A 30 -4.061 -4.721 3.237 1.00 0.00 O ATOM 417 CB HIS A 30 -2.484 -6.228 0.940 1.00 0.00 C ATOM 418 CG HIS A 30 -2.119 -7.631 0.567 1.00 0.00 C ATOM 419 ND1 HIS A 30 -0.883 -8.184 0.831 1.00 0.00 N ATOM 420 CD2 HIS A 30 -2.836 -8.598 -0.054 1.00 0.00 C ATOM 421 CE1 HIS A 30 -0.856 -9.428 0.389 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.028 -9.704 -0.152 1.00 0.00 N ATOM 0 H HIS A 30 -4.371 -5.430 -0.729 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.321 -6.876 1.849 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.197 -5.558 0.129 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.908 -5.932 1.817 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.853 -8.515 -0.406 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.017 -10.105 0.458 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.291 -10.594 -0.574 1.00 0.00 H new ATOM 431 N TYR A 31 -4.531 -3.681 1.297 1.00 0.00 N ATOM 432 CA TYR A 31 -4.770 -2.384 1.920 1.00 0.00 C ATOM 433 C TYR A 31 -3.508 -1.864 2.601 1.00 0.00 C ATOM 434 O TYR A 31 -2.719 -2.637 3.143 1.00 0.00 O ATOM 435 CB TYR A 31 -5.910 -2.482 2.936 1.00 0.00 C ATOM 436 CG TYR A 31 -7.284 -2.337 2.322 1.00 0.00 C ATOM 437 CD1 TYR A 31 -7.910 -1.099 2.258 1.00 0.00 C ATOM 438 CD2 TYR A 31 -7.955 -3.439 1.806 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.166 -0.962 1.697 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.210 -3.311 1.244 1.00 0.00 C ATOM 441 CZ TYR A 31 -9.811 -2.071 1.192 1.00 0.00 C ATOM 442 OH TYR A 31 -11.062 -1.939 0.632 1.00 0.00 O ATOM 0 H TYR A 31 -4.645 -3.688 0.283 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.052 -1.681 1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.849 -3.443 3.446 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.777 -1.710 3.694 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.407 -0.229 2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.487 -4.412 1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.639 0.008 1.655 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.718 -4.178 0.847 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.376 -2.814 0.323 1.00 0.00 H new ATOM 452 N CYS A 32 -3.325 -0.548 2.567 1.00 0.00 N ATOM 453 CA CYS A 32 -2.159 0.078 3.180 1.00 0.00 C ATOM 454 C CYS A 32 -2.535 0.759 4.492 1.00 0.00 C ATOM 455 O CYS A 32 -3.679 1.171 4.684 1.00 0.00 O ATOM 456 CB CYS A 32 -1.537 1.094 2.221 1.00 0.00 C ATOM 457 SG CYS A 32 0.277 0.984 2.095 1.00 0.00 S ATOM 0 H CYS A 32 -3.969 0.105 2.122 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.428 -0.702 3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.968 0.954 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.808 2.098 2.547 1.00 0.00 H new ATOM 462 N THR A 33 -1.564 0.875 5.393 1.00 0.00 N ATOM 463 CA THR A 33 -1.794 1.507 6.687 1.00 0.00 C ATOM 464 C THR A 33 -1.071 2.849 6.781 1.00 0.00 C ATOM 465 O THR A 33 -0.819 3.352 7.875 1.00 0.00 O ATOM 466 CB THR A 33 -1.330 0.586 7.817 1.00 0.00 C ATOM 467 OG1 THR A 33 0.084 0.575 7.904 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.791 -0.845 7.650 1.00 0.00 C ATOM 0 H THR A 33 -0.611 0.540 5.251 1.00 0.00 H new ATOM 0 HA THR A 33 -2.864 1.687 6.787 1.00 0.00 H new ATOM 0 HB THR A 33 -1.779 0.991 8.724 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.362 -0.018 8.633 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.428 -1.444 8.485 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.880 -0.876 7.628 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.398 -1.247 6.717 1.00 0.00 H new ATOM 476 N GLY A 34 -0.741 3.426 5.627 1.00 0.00 N ATOM 477 CA GLY A 34 -0.052 4.705 5.605 1.00 0.00 C ATOM 478 C GLY A 34 1.195 4.715 6.471 1.00 0.00 C ATOM 479 O GLY A 34 1.620 5.769 6.944 1.00 0.00 O ATOM 0 H GLY A 34 -0.939 3.030 4.708 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.222 4.948 4.578 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.732 5.485 5.946 1.00 0.00 H new ATOM 483 N ARG A 35 1.780 3.540 6.679 1.00 0.00 N ATOM 484 CA ARG A 35 2.984 3.420 7.494 1.00 0.00 C ATOM 485 C ARG A 35 4.185 3.028 6.639 1.00 0.00 C ATOM 486 O ARG A 35 5.312 3.443 6.907 1.00 0.00 O ATOM 487 CB ARG A 35 2.774 2.386 8.602 1.00 0.00 C ATOM 488 CG ARG A 35 3.970 2.233 9.526 1.00 0.00 C ATOM 489 CD ARG A 35 4.120 3.433 10.447 1.00 0.00 C ATOM 490 NE ARG A 35 3.533 3.190 11.763 1.00 0.00 N ATOM 491 CZ ARG A 35 3.781 3.938 12.835 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.604 4.977 12.752 1.00 0.00 N ATOM 493 NH2 ARG A 35 3.205 3.648 13.994 1.00 0.00 N ATOM 0 H ARG A 35 1.441 2.658 6.295 1.00 0.00 H new ATOM 0 HA ARG A 35 3.184 4.392 7.945 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.903 2.671 9.193 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.550 1.420 8.149 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.857 1.327 10.122 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.876 2.113 8.933 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.177 3.673 10.560 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.643 4.301 9.992 1.00 0.00 H new ATOM 0 HE ARG A 35 2.896 2.400 11.866 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.050 5.205 11.863 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.791 5.547 13.577 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.572 2.851 14.064 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.395 4.222 14.816 1.00 0.00 H new ATOM 507 N SER A 36 3.935 2.226 5.609 1.00 0.00 N ATOM 508 CA SER A 36 4.996 1.778 4.715 1.00 0.00 C ATOM 509 C SER A 36 4.473 1.609 3.292 1.00 0.00 C ATOM 510 O SER A 36 3.273 1.724 3.043 1.00 0.00 O ATOM 511 CB SER A 36 5.587 0.458 5.213 1.00 0.00 C ATOM 512 OG SER A 36 6.825 0.182 4.580 1.00 0.00 O ATOM 0 H SER A 36 3.007 1.873 5.373 1.00 0.00 H new ATOM 0 HA SER A 36 5.777 2.539 4.708 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.729 0.504 6.293 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.886 -0.354 5.018 1.00 0.00 H new ATOM 0 HG SER A 36 7.183 -0.666 4.917 1.00 0.00 H new ATOM 518 N CYS A 37 5.383 1.335 2.364 1.00 0.00 N ATOM 519 CA CYS A 37 5.014 1.149 0.965 1.00 0.00 C ATOM 520 C CYS A 37 4.837 -0.332 0.632 1.00 0.00 C ATOM 521 O CYS A 37 4.718 -0.703 -0.535 1.00 0.00 O ATOM 522 CB CYS A 37 6.076 1.763 0.051 1.00 0.00 C ATOM 523 SG CYS A 37 5.437 2.324 -1.560 1.00 0.00 S ATOM 0 H CYS A 37 6.380 1.237 2.554 1.00 0.00 H new ATOM 0 HA CYS A 37 4.062 1.653 0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.535 2.609 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.863 1.028 -0.118 1.00 0.00 H new ATOM 528 N GLU A 38 4.817 -1.174 1.663 1.00 0.00 N ATOM 529 CA GLU A 38 4.652 -2.610 1.472 1.00 0.00 C ATOM 530 C GLU A 38 3.346 -3.094 2.095 1.00 0.00 C ATOM 531 O GLU A 38 3.222 -3.174 3.317 1.00 0.00 O ATOM 532 CB GLU A 38 5.833 -3.366 2.084 1.00 0.00 C ATOM 533 CG GLU A 38 6.053 -4.743 1.479 1.00 0.00 C ATOM 534 CD GLU A 38 5.025 -5.756 1.945 1.00 0.00 C ATOM 535 OE1 GLU A 38 4.770 -5.823 3.166 1.00 0.00 O ATOM 536 OE2 GLU A 38 4.476 -6.481 1.090 1.00 0.00 O ATOM 0 H GLU A 38 4.913 -0.886 2.637 1.00 0.00 H new ATOM 0 HA GLU A 38 4.619 -2.808 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.739 -2.773 1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.670 -3.471 3.157 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.017 -4.668 0.392 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.050 -5.096 1.741 1.00 0.00 H new ATOM 543 N CYS A 39 2.375 -3.414 1.246 1.00 0.00 N ATOM 544 CA CYS A 39 1.076 -3.889 1.712 1.00 0.00 C ATOM 545 C CYS A 39 1.230 -5.145 2.570 1.00 0.00 C ATOM 546 O CYS A 39 1.555 -6.217 2.058 1.00 0.00 O ATOM 547 CB CYS A 39 0.162 -4.182 0.521 1.00 0.00 C ATOM 548 SG CYS A 39 0.097 -2.845 -0.714 1.00 0.00 S ATOM 0 H CYS A 39 2.462 -3.353 0.232 1.00 0.00 H new ATOM 0 HA CYS A 39 0.628 -3.106 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.501 -5.096 0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.846 -4.372 0.889 1.00 0.00 H new ATOM 553 N PRO A 40 0.998 -5.033 3.891 1.00 0.00 N ATOM 554 CA PRO A 40 1.114 -6.172 4.809 1.00 0.00 C ATOM 555 C PRO A 40 0.017 -7.207 4.589 1.00 0.00 C ATOM 556 O PRO A 40 -0.911 -6.987 3.811 1.00 0.00 O ATOM 557 CB PRO A 40 0.975 -5.532 6.192 1.00 0.00 C ATOM 558 CG PRO A 40 0.198 -4.284 5.956 1.00 0.00 C ATOM 559 CD PRO A 40 0.604 -3.796 4.593 1.00 0.00 C ATOM 0 HA PRO A 40 2.049 -6.714 4.668 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.457 -6.195 6.885 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.950 -5.315 6.627 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.874 -4.478 5.998 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.417 -3.537 6.719 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.218 -3.290 4.086 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.429 -3.086 4.650 1.00 0.00 H new ATOM 567 N SER A 41 0.130 -8.338 5.278 1.00 0.00 N ATOM 568 CA SER A 41 -0.853 -9.408 5.158 1.00 0.00 C ATOM 569 C SER A 41 -2.031 -9.173 6.099 1.00 0.00 C ATOM 570 O SER A 41 -2.345 -10.014 6.942 1.00 0.00 O ATOM 571 CB SER A 41 -0.203 -10.761 5.458 1.00 0.00 C ATOM 572 OG SER A 41 -1.138 -11.817 5.326 1.00 0.00 O ATOM 0 H SER A 41 0.893 -8.537 5.925 1.00 0.00 H new ATOM 0 HA SER A 41 -1.227 -9.413 4.134 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.633 -10.925 4.778 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.204 -10.756 6.469 1.00 0.00 H new ATOM 0 HG SER A 41 -1.878 -11.679 5.954 1.00 0.00 H new ATOM 578 N TYR A 42 -2.681 -8.023 5.948 1.00 0.00 N ATOM 579 CA TYR A 42 -3.824 -7.677 6.784 1.00 0.00 C ATOM 580 C TYR A 42 -4.902 -6.970 5.966 1.00 0.00 C ATOM 581 O TYR A 42 -4.931 -5.741 5.891 1.00 0.00 O ATOM 582 CB TYR A 42 -3.382 -6.784 7.945 1.00 0.00 C ATOM 583 CG TYR A 42 -2.357 -7.430 8.849 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.631 -8.626 9.500 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.114 -6.843 9.052 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.697 -9.219 10.328 1.00 0.00 C ATOM 587 CE2 TYR A 42 -0.174 -7.430 9.878 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.470 -8.618 10.513 1.00 0.00 C ATOM 589 OH TYR A 42 0.463 -9.206 11.336 1.00 0.00 O ATOM 0 H TYR A 42 -2.435 -7.316 5.255 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.243 -8.601 7.184 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.969 -5.859 7.544 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.256 -6.512 8.537 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.590 -9.101 9.357 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.879 -5.913 8.556 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.927 -10.148 10.828 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.787 -6.961 10.025 1.00 0.00 H new ATOM 0 HH TYR A 42 1.274 -8.656 11.357 1.00 0.00 H new ATOM 599 N PRO A 43 -5.808 -7.741 5.339 1.00 0.00 N ATOM 600 CA PRO A 43 -6.892 -7.182 4.524 1.00 0.00 C ATOM 601 C PRO A 43 -7.941 -6.467 5.368 1.00 0.00 C ATOM 602 O PRO A 43 -7.782 -6.319 6.580 1.00 0.00 O ATOM 603 CB PRO A 43 -7.498 -8.413 3.847 1.00 0.00 C ATOM 604 CG PRO A 43 -7.178 -9.544 4.760 1.00 0.00 C ATOM 605 CD PRO A 43 -5.847 -9.215 5.377 1.00 0.00 C ATOM 0 HA PRO A 43 -6.529 -6.429 3.824 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.574 -8.303 3.716 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.071 -8.571 2.857 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.946 -9.657 5.526 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.132 -10.486 4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.772 -9.593 6.397 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.023 -9.653 4.813 1.00 0.00 H new ATOM 613 N GLY A 44 -9.014 -6.025 4.720 1.00 0.00 N ATOM 614 CA GLY A 44 -10.074 -5.331 5.427 1.00 0.00 C ATOM 615 C GLY A 44 -11.454 -5.780 4.990 1.00 0.00 C ATOM 616 O GLY A 44 -12.272 -4.911 4.622 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.716 -7.001 5.014 1.00 0.00 O ATOM 0 H GLY A 44 -9.168 -6.135 3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.963 -5.500 6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.975 -4.258 5.261 1.00 0.00 H new