USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 304 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 14 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.00402) USER MOD Set 1.2: A 15 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.4!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.0408 USER MOD Set 2.2: A 23 THR OG1 : rot -163:sc= 0.0746 USER MOD Set 3.1: A 6 TYR OH : rot -49:sc= -0.195 USER MOD Set 3.2: A 8 SER OG : rot 9:sc= -0.13 USER MOD Single : A 7 THR OG1 : rot 49:sc= 0.18 USER MOD Single : A 10 THR OG1 : rot -100:sc= 0.199 USER MOD Single : A 17 SER OG : rot 90:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 157:sc= -1.45! USER MOD Single : A 30 ASN : amide:sc= -3.02! C(o=-3!,f=-9.9!) USER MOD Single : A 31 CYS SG : rot 15:sc= 0.339 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 CYS SG : rot -106:sc= -7.89! USER MOD Single : A 38 GLN : amide:sc= -1.23 K(o=-1.2,f=-5.5!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 130:sc= -1.94! USER MOD Single : A 46 GLN : amide:sc= -0.0535 X(o=-0.054,f=-0.45) USER MOD Single : A 47 SER OG : rot 180:sc= -0.778 USER MOD Single : A 51 MET CE :methyl 157:sc= -0.032 (180deg=-0.228) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 6.524 -6.050 -5.478 1.00 0.00 N ATOM 14 CA ILE A 2 5.565 -5.891 -4.398 1.00 0.00 C ATOM 15 C ILE A 2 4.573 -7.056 -4.427 1.00 0.00 C ATOM 16 O ILE A 2 4.136 -7.530 -3.379 1.00 0.00 O ATOM 17 CB ILE A 2 4.900 -4.515 -4.470 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.553 -4.594 -5.192 1.00 0.00 C ATOM 19 CG2 ILE A 2 5.834 -3.487 -5.110 1.00 0.00 C ATOM 20 CD1 ILE A 2 2.910 -3.211 -5.305 1.00 0.00 C ATOM 0 HA ILE A 2 6.070 -5.925 -3.432 1.00 0.00 H new ATOM 0 HB ILE A 2 4.701 -4.179 -3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.694 -5.016 -6.187 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.886 -5.266 -4.652 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.337 -2.518 -5.149 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.745 -3.404 -4.517 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.087 -3.805 -6.121 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.954 -3.295 -5.822 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.748 -2.802 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.569 -2.548 -5.866 1.00 0.00 H new ATOM 32 N GLU A 3 4.247 -7.484 -5.637 1.00 0.00 N ATOM 33 CA GLU A 3 3.315 -8.584 -5.816 1.00 0.00 C ATOM 34 C GLU A 3 3.779 -9.807 -5.023 1.00 0.00 C ATOM 35 O GLU A 3 2.962 -10.621 -4.596 1.00 0.00 O ATOM 36 CB GLU A 3 3.146 -8.923 -7.299 1.00 0.00 C ATOM 37 CG GLU A 3 4.499 -9.197 -7.957 1.00 0.00 C ATOM 38 CD GLU A 3 4.322 -9.671 -9.401 1.00 0.00 C ATOM 39 OE1 GLU A 3 3.412 -10.501 -9.618 1.00 0.00 O ATOM 40 OE2 GLU A 3 5.099 -9.193 -10.255 1.00 0.00 O ATOM 0 H GLU A 3 4.612 -7.089 -6.504 1.00 0.00 H new ATOM 0 HA GLU A 3 2.342 -8.276 -5.434 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.503 -9.797 -7.405 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.650 -8.098 -7.810 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.106 -8.292 -7.940 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.038 -9.953 -7.386 1.00 0.00 H new ATOM 47 N ASP A 4 5.089 -9.898 -4.851 1.00 0.00 N ATOM 48 CA ASP A 4 5.672 -11.008 -4.116 1.00 0.00 C ATOM 49 C ASP A 4 5.421 -10.813 -2.620 1.00 0.00 C ATOM 50 O ASP A 4 5.644 -11.724 -1.825 1.00 0.00 O ATOM 51 CB ASP A 4 7.184 -11.081 -4.336 1.00 0.00 C ATOM 52 CG ASP A 4 7.619 -11.252 -5.793 1.00 0.00 C ATOM 53 OD1 ASP A 4 6.754 -11.659 -6.599 1.00 0.00 O ATOM 54 OD2 ASP A 4 8.805 -10.971 -6.068 1.00 0.00 O ATOM 0 H ASP A 4 5.764 -9.221 -5.208 1.00 0.00 H new ATOM 0 HA ASP A 4 5.210 -11.928 -4.474 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.637 -10.172 -3.942 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.581 -11.913 -3.754 1.00 0.00 H new ATOM 59 N PHE A 5 4.960 -9.617 -2.281 1.00 0.00 N ATOM 60 CA PHE A 5 4.676 -9.290 -0.894 1.00 0.00 C ATOM 61 C PHE A 5 3.223 -8.841 -0.723 1.00 0.00 C ATOM 62 O PHE A 5 2.872 -8.235 0.288 1.00 0.00 O ATOM 63 CB PHE A 5 5.603 -8.136 -0.508 1.00 0.00 C ATOM 64 CG PHE A 5 6.964 -8.583 0.027 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.113 -8.875 1.348 1.00 0.00 C ATOM 66 CD2 PHE A 5 8.025 -8.690 -0.816 1.00 0.00 C ATOM 67 CE1 PHE A 5 8.377 -9.290 1.845 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.289 -9.105 -0.319 1.00 0.00 C ATOM 69 CZ PHE A 5 9.438 -9.397 1.001 1.00 0.00 C ATOM 0 H PHE A 5 4.776 -8.863 -2.943 1.00 0.00 H new ATOM 0 HA PHE A 5 4.834 -10.166 -0.265 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.758 -7.501 -1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.110 -7.525 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.270 -8.791 2.018 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.907 -8.459 -1.864 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.496 -9.521 2.893 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.132 -9.189 -0.989 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.399 -9.714 1.379 1.00 0.00 H new ATOM 79 N TYR A 6 2.418 -9.156 -1.727 1.00 0.00 N ATOM 80 CA TYR A 6 1.011 -8.793 -1.701 1.00 0.00 C ATOM 81 C TYR A 6 0.217 -9.741 -0.800 1.00 0.00 C ATOM 82 O TYR A 6 0.215 -10.951 -1.015 1.00 0.00 O ATOM 83 CB TYR A 6 0.511 -8.938 -3.139 1.00 0.00 C ATOM 84 CG TYR A 6 -0.967 -8.589 -3.322 1.00 0.00 C ATOM 85 CD1 TYR A 6 -1.649 -7.925 -2.322 1.00 0.00 C ATOM 86 CD2 TYR A 6 -1.620 -8.939 -4.487 1.00 0.00 C ATOM 87 CE1 TYR A 6 -3.040 -7.597 -2.494 1.00 0.00 C ATOM 88 CE2 TYR A 6 -3.011 -8.610 -4.659 1.00 0.00 C ATOM 89 CZ TYR A 6 -3.653 -7.956 -3.654 1.00 0.00 C ATOM 90 OH TYR A 6 -4.967 -7.646 -3.817 1.00 0.00 O ATOM 0 H TYR A 6 2.713 -9.659 -2.564 1.00 0.00 H new ATOM 0 HA TYR A 6 0.883 -7.782 -1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.108 -8.296 -3.787 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.675 -9.964 -3.468 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.139 -7.652 -1.410 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.087 -9.460 -5.269 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.585 -7.078 -1.719 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.533 -8.877 -5.566 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.469 -7.919 -3.021 1.00 0.00 H new ATOM 100 N THR A 7 -0.438 -9.153 0.191 1.00 0.00 N ATOM 101 CA THR A 7 -1.234 -9.930 1.126 1.00 0.00 C ATOM 102 C THR A 7 -2.726 -9.732 0.850 1.00 0.00 C ATOM 103 O THR A 7 -3.362 -8.866 1.449 1.00 0.00 O ATOM 104 CB THR A 7 -0.821 -9.532 2.544 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.186 -8.158 2.639 1.00 0.00 O ATOM 106 CG2 THR A 7 0.698 -9.527 2.732 1.00 0.00 C ATOM 0 H THR A 7 -0.434 -8.148 0.366 1.00 0.00 H new ATOM 0 HA THR A 7 -1.052 -10.998 1.007 1.00 0.00 H new ATOM 0 HB THR A 7 -1.273 -10.218 3.260 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.107 -8.042 2.325 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.937 -9.238 3.755 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.092 -10.524 2.535 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.148 -8.816 2.039 1.00 0.00 H new ATOM 114 N SER A 8 -3.240 -10.548 -0.058 1.00 0.00 N ATOM 115 CA SER A 8 -4.645 -10.473 -0.421 1.00 0.00 C ATOM 116 C SER A 8 -5.512 -10.975 0.735 1.00 0.00 C ATOM 117 O SER A 8 -6.738 -10.899 0.675 1.00 0.00 O ATOM 118 CB SER A 8 -4.931 -11.282 -1.688 1.00 0.00 C ATOM 119 OG SER A 8 -5.910 -10.656 -2.512 1.00 0.00 O ATOM 0 H SER A 8 -2.709 -11.264 -0.553 1.00 0.00 H new ATOM 0 HA SER A 8 -4.890 -9.431 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.008 -11.408 -2.254 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.274 -12.279 -1.412 1.00 0.00 H new ATOM 0 HG SER A 8 -6.105 -9.760 -2.165 1.00 0.00 H new ATOM 125 N GLU A 9 -4.841 -11.476 1.762 1.00 0.00 N ATOM 126 CA GLU A 9 -5.535 -11.990 2.930 1.00 0.00 C ATOM 127 C GLU A 9 -6.085 -10.836 3.771 1.00 0.00 C ATOM 128 O GLU A 9 -7.272 -10.807 4.091 1.00 0.00 O ATOM 129 CB GLU A 9 -4.616 -12.886 3.763 1.00 0.00 C ATOM 130 CG GLU A 9 -5.292 -14.223 4.076 1.00 0.00 C ATOM 131 CD GLU A 9 -4.944 -14.696 5.489 1.00 0.00 C ATOM 132 OE1 GLU A 9 -3.835 -15.251 5.645 1.00 0.00 O ATOM 133 OE2 GLU A 9 -5.795 -14.490 6.382 1.00 0.00 O ATOM 0 H GLU A 9 -3.824 -11.537 1.809 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.373 -12.599 2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.686 -13.062 3.222 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.354 -12.380 4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.373 -14.120 3.979 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.977 -14.973 3.350 1.00 0.00 H new ATOM 140 N THR A 10 -5.195 -9.913 4.106 1.00 0.00 N ATOM 141 CA THR A 10 -5.576 -8.760 4.904 1.00 0.00 C ATOM 142 C THR A 10 -5.976 -7.594 3.998 1.00 0.00 C ATOM 143 O THR A 10 -6.775 -6.745 4.390 1.00 0.00 O ATOM 144 CB THR A 10 -4.414 -8.430 5.842 1.00 0.00 C ATOM 145 OG1 THR A 10 -4.668 -7.088 6.251 1.00 0.00 O ATOM 146 CG2 THR A 10 -3.073 -8.348 5.109 1.00 0.00 C ATOM 0 H THR A 10 -4.211 -9.940 3.839 1.00 0.00 H new ATOM 0 HA THR A 10 -6.454 -8.973 5.514 1.00 0.00 H new ATOM 0 HB THR A 10 -4.354 -9.187 6.624 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.112 -6.475 5.726 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.283 -8.111 5.821 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.859 -9.306 4.634 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.121 -7.569 4.348 1.00 0.00 H new ATOM 154 N CYS A 11 -5.402 -7.590 2.804 1.00 0.00 N ATOM 155 CA CYS A 11 -5.689 -6.542 1.839 1.00 0.00 C ATOM 156 C CYS A 11 -7.169 -6.630 1.460 1.00 0.00 C ATOM 157 O CYS A 11 -7.692 -7.721 1.235 1.00 0.00 O ATOM 158 CB CYS A 11 -4.779 -6.637 0.613 1.00 0.00 C ATOM 159 SG CYS A 11 -4.820 -5.176 -0.489 1.00 0.00 S ATOM 0 H CYS A 11 -4.739 -8.296 2.483 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.487 -5.568 2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.754 -6.792 0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.061 -7.518 0.036 1.00 0.00 H new ATOM 164 N PRO A 12 -7.818 -5.437 1.398 1.00 0.00 N ATOM 165 CA PRO A 12 -9.227 -5.369 1.050 1.00 0.00 C ATOM 166 C PRO A 12 -9.433 -5.598 -0.449 1.00 0.00 C ATOM 167 O PRO A 12 -10.566 -5.613 -0.929 1.00 0.00 O ATOM 168 CB PRO A 12 -9.680 -3.993 1.508 1.00 0.00 C ATOM 169 CG PRO A 12 -8.413 -3.170 1.671 1.00 0.00 C ATOM 170 CD PRO A 12 -7.231 -4.126 1.657 1.00 0.00 C ATOM 0 HA PRO A 12 -9.817 -6.148 1.532 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.349 -3.539 0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.229 -4.055 2.448 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.325 -2.442 0.865 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.440 -2.609 2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.511 -3.855 0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.699 -4.111 2.608 1.00 0.00 H new ATOM 178 N TYR A 13 -8.321 -5.771 -1.147 1.00 0.00 N ATOM 179 CA TYR A 13 -8.365 -5.998 -2.582 1.00 0.00 C ATOM 180 C TYR A 13 -7.790 -7.371 -2.937 1.00 0.00 C ATOM 181 O TYR A 13 -7.107 -7.992 -2.124 1.00 0.00 O ATOM 182 CB TYR A 13 -7.486 -4.913 -3.208 1.00 0.00 C ATOM 183 CG TYR A 13 -8.004 -3.490 -2.989 1.00 0.00 C ATOM 184 CD1 TYR A 13 -8.998 -2.985 -3.802 1.00 0.00 C ATOM 185 CD2 TYR A 13 -7.477 -2.712 -1.979 1.00 0.00 C ATOM 186 CE1 TYR A 13 -9.486 -1.646 -3.596 1.00 0.00 C ATOM 187 CE2 TYR A 13 -7.965 -1.372 -1.773 1.00 0.00 C ATOM 188 CZ TYR A 13 -8.945 -0.905 -2.592 1.00 0.00 C ATOM 189 OH TYR A 13 -9.405 0.359 -2.398 1.00 0.00 O ATOM 0 H TYR A 13 -7.383 -5.759 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.392 -5.964 -2.945 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.481 -4.991 -2.794 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.405 -5.098 -4.279 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.410 -3.594 -4.593 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.699 -3.107 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.264 -1.239 -4.225 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.562 -0.752 -0.986 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.928 0.769 -1.646 1.00 0.00 H new ATOM 199 N LYS A 14 -8.088 -7.804 -4.153 1.00 0.00 N ATOM 200 CA LYS A 14 -7.609 -9.092 -4.627 1.00 0.00 C ATOM 201 C LYS A 14 -7.557 -9.082 -6.156 1.00 0.00 C ATOM 202 O LYS A 14 -7.728 -10.119 -6.793 1.00 0.00 O ATOM 203 CB LYS A 14 -8.459 -10.225 -4.048 1.00 0.00 C ATOM 204 CG LYS A 14 -9.812 -10.313 -4.758 1.00 0.00 C ATOM 205 CD LYS A 14 -10.656 -9.066 -4.484 1.00 0.00 C ATOM 206 CE LYS A 14 -10.762 -8.191 -5.735 1.00 0.00 C ATOM 207 NZ LYS A 14 -11.687 -8.800 -6.717 1.00 0.00 N ATOM 0 H LYS A 14 -8.655 -7.286 -4.824 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.593 -9.274 -4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.928 -11.172 -4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.614 -10.060 -2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.657 -10.423 -5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.347 -11.200 -4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.653 -9.362 -4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.211 -8.492 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.116 -7.197 -5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.776 -8.067 -6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.039 -8.066 -7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.184 -9.529 -7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.489 -9.234 -6.216 1.00 0.00 H new ATOM 221 N ASN A 15 -7.319 -7.897 -6.699 1.00 0.00 N ATOM 222 CA ASN A 15 -7.242 -7.738 -8.142 1.00 0.00 C ATOM 223 C ASN A 15 -5.948 -7.005 -8.501 1.00 0.00 C ATOM 224 O ASN A 15 -5.983 -5.859 -8.948 1.00 0.00 O ATOM 225 CB ASN A 15 -8.416 -6.910 -8.668 1.00 0.00 C ATOM 226 CG ASN A 15 -9.579 -7.811 -9.087 1.00 0.00 C ATOM 227 OD1 ASN A 15 -9.456 -9.021 -9.184 1.00 0.00 O ATOM 228 ND2 ASN A 15 -10.711 -7.157 -9.329 1.00 0.00 N ATOM 0 H ASN A 15 -7.177 -7.039 -6.167 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.270 -8.730 -8.593 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -8.749 -6.215 -7.897 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -8.091 -6.311 -9.519 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -11.545 -7.670 -9.615 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -10.745 -6.143 -9.229 1.00 0.00 H new ATOM 235 N ASP A 16 -4.837 -7.695 -8.293 1.00 0.00 N ATOM 236 CA ASP A 16 -3.534 -7.124 -8.589 1.00 0.00 C ATOM 237 C ASP A 16 -3.074 -6.273 -7.404 1.00 0.00 C ATOM 238 O ASP A 16 -3.837 -5.459 -6.886 1.00 0.00 O ATOM 239 CB ASP A 16 -3.595 -6.223 -9.824 1.00 0.00 C ATOM 240 CG ASP A 16 -2.371 -6.295 -10.738 1.00 0.00 C ATOM 241 OD1 ASP A 16 -1.602 -7.267 -10.582 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.232 -5.375 -11.573 1.00 0.00 O ATOM 0 H ASP A 16 -4.812 -8.645 -7.923 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.841 -7.944 -8.776 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.479 -6.487 -10.404 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.725 -5.192 -9.497 1.00 0.00 H new ATOM 247 N SER A 17 -1.827 -6.489 -7.010 1.00 0.00 N ATOM 248 CA SER A 17 -1.256 -5.751 -5.896 1.00 0.00 C ATOM 249 C SER A 17 -1.148 -4.267 -6.252 1.00 0.00 C ATOM 250 O SER A 17 -1.098 -3.415 -5.366 1.00 0.00 O ATOM 251 CB SER A 17 0.117 -6.307 -5.513 1.00 0.00 C ATOM 252 OG SER A 17 1.002 -6.359 -6.628 1.00 0.00 O ATOM 0 H SER A 17 -1.197 -7.164 -7.442 1.00 0.00 H new ATOM 0 HA SER A 17 -1.916 -5.864 -5.036 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.555 -5.686 -4.732 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.000 -7.307 -5.096 1.00 0.00 H new ATOM 0 HG SER A 17 1.497 -5.515 -6.693 1.00 0.00 H new ATOM 258 N GLN A 18 -1.114 -4.004 -7.550 1.00 0.00 N ATOM 259 CA GLN A 18 -1.012 -2.637 -8.034 1.00 0.00 C ATOM 260 C GLN A 18 -2.301 -1.870 -7.733 1.00 0.00 C ATOM 261 O GLN A 18 -2.294 -0.642 -7.659 1.00 0.00 O ATOM 262 CB GLN A 18 -0.693 -2.608 -9.530 1.00 0.00 C ATOM 263 CG GLN A 18 0.786 -2.910 -9.781 1.00 0.00 C ATOM 264 CD GLN A 18 1.056 -3.125 -11.272 1.00 0.00 C ATOM 265 OE1 GLN A 18 1.121 -4.241 -11.762 1.00 0.00 O ATOM 266 NE2 GLN A 18 1.209 -1.999 -11.962 1.00 0.00 N ATOM 0 H GLN A 18 -1.155 -4.714 -8.281 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.191 -2.147 -7.511 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.311 -3.339 -10.051 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.943 -1.629 -9.940 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.397 -2.086 -9.412 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.079 -3.799 -9.223 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.142 -1.098 -11.489 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.393 -2.036 -12.965 1.00 0.00 H new ATOM 275 N LEU A 19 -3.377 -2.626 -7.567 1.00 0.00 N ATOM 276 CA LEU A 19 -4.670 -2.032 -7.276 1.00 0.00 C ATOM 277 C LEU A 19 -4.654 -1.454 -5.859 1.00 0.00 C ATOM 278 O LEU A 19 -4.941 -0.274 -5.663 1.00 0.00 O ATOM 279 CB LEU A 19 -5.791 -3.046 -7.514 1.00 0.00 C ATOM 280 CG LEU A 19 -7.196 -2.602 -7.101 1.00 0.00 C ATOM 281 CD1 LEU A 19 -7.681 -1.441 -7.971 1.00 0.00 C ATOM 282 CD2 LEU A 19 -8.172 -3.781 -7.123 1.00 0.00 C ATOM 0 H LEU A 19 -3.379 -3.644 -7.629 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.871 -1.204 -7.956 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.808 -3.297 -8.575 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.547 -3.961 -6.974 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.152 -2.239 -6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.682 -1.144 -7.657 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.001 -0.596 -7.862 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.706 -1.754 -9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.163 -3.438 -6.826 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.219 -4.196 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.830 -4.549 -6.429 1.00 0.00 H new ATOM 294 N ALA A 20 -4.316 -2.313 -4.908 1.00 0.00 N ATOM 295 CA ALA A 20 -4.259 -1.902 -3.515 1.00 0.00 C ATOM 296 C ALA A 20 -3.087 -0.939 -3.320 1.00 0.00 C ATOM 297 O ALA A 20 -3.145 -0.048 -2.473 1.00 0.00 O ATOM 298 CB ALA A 20 -4.152 -3.140 -2.622 1.00 0.00 C ATOM 0 H ALA A 20 -4.079 -3.291 -5.075 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.170 -1.374 -3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.109 -2.832 -1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.023 -3.777 -2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.248 -3.694 -2.875 1.00 0.00 H new ATOM 304 N TRP A 21 -2.050 -1.150 -4.117 1.00 0.00 N ATOM 305 CA TRP A 21 -0.866 -0.311 -4.042 1.00 0.00 C ATOM 306 C TRP A 21 -1.207 1.046 -4.662 1.00 0.00 C ATOM 307 O TRP A 21 -0.882 2.089 -4.099 1.00 0.00 O ATOM 308 CB TRP A 21 0.331 -0.990 -4.712 1.00 0.00 C ATOM 309 CG TRP A 21 1.465 -0.031 -5.079 1.00 0.00 C ATOM 310 CD1 TRP A 21 1.595 0.706 -6.190 1.00 0.00 C ATOM 311 CD2 TRP A 21 2.632 0.265 -4.283 1.00 0.00 C ATOM 312 NE1 TRP A 21 2.755 1.453 -6.169 1.00 0.00 N ATOM 313 CE2 TRP A 21 3.406 1.176 -4.972 1.00 0.00 C ATOM 314 CE3 TRP A 21 3.021 -0.221 -3.022 1.00 0.00 C ATOM 315 CZ2 TRP A 21 4.616 1.681 -4.481 1.00 0.00 C ATOM 316 CZ3 TRP A 21 4.233 0.293 -2.546 1.00 0.00 C ATOM 317 CH2 TRP A 21 5.023 1.211 -3.227 1.00 0.00 C ATOM 0 H TRP A 21 -2.005 -1.890 -4.818 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.570 -0.155 -3.005 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.721 -1.758 -4.044 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.010 -1.496 -5.615 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.881 0.714 -7.001 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.076 2.091 -6.897 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.431 -0.934 -2.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 5.204 2.395 -5.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.578 -0.048 -1.581 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.947 1.560 -2.791 1.00 0.00 H new ATOM 328 N ASP A 22 -1.858 0.987 -5.815 1.00 0.00 N ATOM 329 CA ASP A 22 -2.248 2.197 -6.517 1.00 0.00 C ATOM 330 C ASP A 22 -3.319 2.930 -5.707 1.00 0.00 C ATOM 331 O ASP A 22 -3.667 4.068 -6.018 1.00 0.00 O ATOM 332 CB ASP A 22 -2.834 1.872 -7.892 1.00 0.00 C ATOM 333 CG ASP A 22 -3.366 3.077 -8.671 1.00 0.00 C ATOM 334 OD1 ASP A 22 -2.908 4.199 -8.362 1.00 0.00 O ATOM 335 OD2 ASP A 22 -4.217 2.850 -9.557 1.00 0.00 O ATOM 0 H ASP A 22 -2.125 0.119 -6.280 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.359 2.815 -6.641 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.066 1.382 -8.491 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.645 1.155 -7.764 1.00 0.00 H new ATOM 340 N THR A 23 -3.812 2.247 -4.684 1.00 0.00 N ATOM 341 CA THR A 23 -4.837 2.819 -3.827 1.00 0.00 C ATOM 342 C THR A 23 -4.204 3.735 -2.778 1.00 0.00 C ATOM 343 O THR A 23 -4.582 4.899 -2.656 1.00 0.00 O ATOM 344 CB THR A 23 -5.643 1.668 -3.223 1.00 0.00 C ATOM 345 OG1 THR A 23 -6.866 1.680 -3.954 1.00 0.00 O ATOM 346 CG2 THR A 23 -6.069 1.947 -1.780 1.00 0.00 C ATOM 0 H THR A 23 -3.521 1.303 -4.429 1.00 0.00 H new ATOM 0 HA THR A 23 -5.521 3.451 -4.394 1.00 0.00 H new ATOM 0 HB THR A 23 -5.052 0.753 -3.257 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.544 1.168 -3.466 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.638 1.099 -1.398 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.184 2.098 -1.162 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.689 2.843 -1.750 1.00 0.00 H new ATOM 354 N CYS A 24 -3.252 3.174 -2.046 1.00 0.00 N ATOM 355 CA CYS A 24 -2.563 3.926 -1.011 1.00 0.00 C ATOM 356 C CYS A 24 -1.323 4.573 -1.631 1.00 0.00 C ATOM 357 O CYS A 24 -1.180 5.794 -1.611 1.00 0.00 O ATOM 358 CB CYS A 24 -2.208 3.043 0.187 1.00 0.00 C ATOM 359 SG CYS A 24 -0.552 3.351 0.903 1.00 0.00 S ATOM 0 H CYS A 24 -2.942 2.208 -2.149 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.221 4.704 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.958 3.191 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.268 1.999 -0.119 1.00 0.00 H new ATOM 364 N SER A 25 -0.458 3.725 -2.167 1.00 0.00 N ATOM 365 CA SER A 25 0.765 4.199 -2.792 1.00 0.00 C ATOM 366 C SER A 25 0.451 4.810 -4.159 1.00 0.00 C ATOM 367 O SER A 25 1.030 4.413 -5.169 1.00 0.00 O ATOM 368 CB SER A 25 1.783 3.066 -2.939 1.00 0.00 C ATOM 369 OG SER A 25 1.178 1.783 -2.798 1.00 0.00 O ATOM 0 H SER A 25 -0.580 2.712 -2.181 1.00 0.00 H new ATOM 0 HA SER A 25 1.203 4.964 -2.151 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.264 3.135 -3.915 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.566 3.182 -2.189 1.00 0.00 H new ATOM 0 HG SER A 25 1.732 1.109 -3.245 1.00 0.00 H new ATOM 375 N GLY A 26 -0.464 5.768 -4.147 1.00 0.00 N ATOM 376 CA GLY A 26 -0.862 6.439 -5.373 1.00 0.00 C ATOM 377 C GLY A 26 -0.982 7.949 -5.158 1.00 0.00 C ATOM 378 O GLY A 26 -0.006 8.609 -4.803 1.00 0.00 O ATOM 0 H GLY A 26 -0.941 6.096 -3.307 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.131 6.237 -6.156 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.816 6.040 -5.717 1.00 0.00 H new ATOM 410 N ASN A 30 -6.698 5.569 0.739 1.00 0.00 N ATOM 411 CA ASN A 30 -6.292 5.213 2.088 1.00 0.00 C ATOM 412 C ASN A 30 -4.764 5.185 2.165 1.00 0.00 C ATOM 413 O ASN A 30 -4.188 4.307 2.805 1.00 0.00 O ATOM 414 CB ASN A 30 -6.811 3.825 2.471 1.00 0.00 C ATOM 415 CG ASN A 30 -6.606 2.829 1.327 1.00 0.00 C ATOM 416 OD1 ASN A 30 -7.340 2.804 0.353 1.00 0.00 O ATOM 417 ND2 ASN A 30 -5.571 2.012 1.500 1.00 0.00 N ATOM 0 HA ASN A 30 -6.706 5.954 2.772 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.293 3.472 3.363 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.870 3.885 2.721 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.351 1.310 0.793 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.997 2.087 2.340 1.00 0.00 H new ATOM 424 N CYS A 31 -4.152 6.156 1.504 1.00 0.00 N ATOM 425 CA CYS A 31 -2.703 6.254 1.490 1.00 0.00 C ATOM 426 C CYS A 31 -2.235 6.658 2.890 1.00 0.00 C ATOM 427 O CYS A 31 -2.745 7.618 3.466 1.00 0.00 O ATOM 428 CB CYS A 31 -2.212 7.231 0.420 1.00 0.00 C ATOM 429 SG CYS A 31 -2.475 8.998 0.816 1.00 0.00 S ATOM 0 H CYS A 31 -4.634 6.882 0.974 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.273 5.287 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.147 7.064 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.718 7.004 -0.519 1.00 0.00 H new ATOM 0 HG CYS A 31 -2.759 9.122 2.078 1.00 0.00 H new ATOM 434 N GLY A 32 -1.270 5.905 3.397 1.00 0.00 N ATOM 435 CA GLY A 32 -0.728 6.173 4.718 1.00 0.00 C ATOM 436 C GLY A 32 0.340 5.142 5.092 1.00 0.00 C ATOM 437 O GLY A 32 0.749 4.337 4.257 1.00 0.00 O ATOM 0 H GLY A 32 -0.850 5.109 2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.297 7.174 4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.531 6.154 5.455 1.00 0.00 H new ATOM 441 N THR A 33 0.760 5.201 6.347 1.00 0.00 N ATOM 442 CA THR A 33 1.772 4.284 6.841 1.00 0.00 C ATOM 443 C THR A 33 1.127 2.975 7.301 1.00 0.00 C ATOM 444 O THR A 33 1.824 2.025 7.654 1.00 0.00 O ATOM 445 CB THR A 33 2.557 4.995 7.945 1.00 0.00 C ATOM 446 OG1 THR A 33 3.094 6.148 7.302 1.00 0.00 O ATOM 447 CG2 THR A 33 3.791 4.206 8.387 1.00 0.00 C ATOM 0 H THR A 33 0.418 5.870 7.037 1.00 0.00 H new ATOM 0 HA THR A 33 2.472 4.006 6.053 1.00 0.00 H new ATOM 0 HB THR A 33 1.906 5.161 8.803 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.617 6.668 7.947 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.312 4.755 9.172 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.483 3.232 8.768 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.459 4.068 7.536 1.00 0.00 H new ATOM 455 N VAL A 34 -0.198 2.968 7.282 1.00 0.00 N ATOM 456 CA VAL A 34 -0.946 1.792 7.693 1.00 0.00 C ATOM 457 C VAL A 34 -1.039 0.816 6.518 1.00 0.00 C ATOM 458 O VAL A 34 -1.019 -0.399 6.713 1.00 0.00 O ATOM 459 CB VAL A 34 -2.315 2.205 8.236 1.00 0.00 C ATOM 460 CG1 VAL A 34 -3.194 0.980 8.499 1.00 0.00 C ATOM 461 CG2 VAL A 34 -2.170 3.057 9.499 1.00 0.00 C ATOM 0 H VAL A 34 -0.773 3.758 6.988 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.432 1.277 8.504 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.807 2.813 7.476 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.161 1.302 8.884 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.339 0.430 7.569 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.709 0.334 9.231 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.158 3.337 9.864 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.648 2.485 10.266 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.600 3.957 9.267 1.00 0.00 H new ATOM 471 N CYS A 35 -1.137 1.383 5.325 1.00 0.00 N ATOM 472 CA CYS A 35 -1.233 0.578 4.119 1.00 0.00 C ATOM 473 C CYS A 35 0.054 -0.237 3.983 1.00 0.00 C ATOM 474 O CYS A 35 0.098 -1.215 3.238 1.00 0.00 O ATOM 475 CB CYS A 35 -1.496 1.440 2.883 1.00 0.00 C ATOM 476 SG CYS A 35 -0.187 1.371 1.606 1.00 0.00 S ATOM 0 H CYS A 35 -1.152 2.391 5.167 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.084 -0.098 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.439 1.128 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.621 2.476 3.200 1.00 0.00 H new ATOM 481 N CYS A 36 1.071 0.195 4.714 1.00 0.00 N ATOM 482 CA CYS A 36 2.356 -0.483 4.684 1.00 0.00 C ATOM 483 C CYS A 36 2.129 -1.959 5.018 1.00 0.00 C ATOM 484 O CYS A 36 2.129 -2.808 4.128 1.00 0.00 O ATOM 485 CB CYS A 36 3.362 0.169 5.634 1.00 0.00 C ATOM 486 SG CYS A 36 3.699 1.937 5.300 1.00 0.00 S ATOM 0 H CYS A 36 1.031 1.006 5.331 1.00 0.00 H new ATOM 0 HA CYS A 36 2.790 -0.400 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.993 0.071 6.655 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.301 -0.382 5.580 1.00 0.00 H new ATOM 0 HG CYS A 36 4.871 2.059 4.751 1.00 0.00 H new ATOM 491 N GLY A 37 1.939 -2.219 6.303 1.00 0.00 N ATOM 492 CA GLY A 37 1.711 -3.577 6.766 1.00 0.00 C ATOM 493 C GLY A 37 0.224 -3.932 6.712 1.00 0.00 C ATOM 494 O GLY A 37 -0.328 -4.457 7.678 1.00 0.00 O ATOM 0 H GLY A 37 1.938 -1.512 7.038 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.278 -4.275 6.150 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.077 -3.683 7.787 1.00 0.00 H new ATOM 498 N GLN A 38 -0.382 -3.633 5.572 1.00 0.00 N ATOM 499 CA GLN A 38 -1.794 -3.914 5.379 1.00 0.00 C ATOM 500 C GLN A 38 -1.991 -4.851 4.186 1.00 0.00 C ATOM 501 O GLN A 38 -2.590 -5.917 4.321 1.00 0.00 O ATOM 502 CB GLN A 38 -2.591 -2.620 5.197 1.00 0.00 C ATOM 503 CG GLN A 38 -3.881 -2.650 6.020 1.00 0.00 C ATOM 504 CD GLN A 38 -4.529 -1.265 6.075 1.00 0.00 C ATOM 505 OE1 GLN A 38 -4.164 -0.352 5.353 1.00 0.00 O ATOM 506 NE2 GLN A 38 -5.508 -1.161 6.969 1.00 0.00 N ATOM 0 H GLN A 38 0.080 -3.199 4.773 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.170 -4.412 6.273 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.982 -1.768 5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.831 -2.482 4.143 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.579 -3.365 5.583 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.664 -2.994 7.031 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.763 -1.966 7.542 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.004 -0.277 7.082 1.00 0.00 H new ATOM 515 N CYS A 39 -1.474 -4.420 3.044 1.00 0.00 N ATOM 516 CA CYS A 39 -1.585 -5.207 1.828 1.00 0.00 C ATOM 517 C CYS A 39 -0.191 -5.715 1.456 1.00 0.00 C ATOM 518 O CYS A 39 -0.058 -6.656 0.674 1.00 0.00 O ATOM 519 CB CYS A 39 -2.223 -4.406 0.692 1.00 0.00 C ATOM 520 SG CYS A 39 -3.941 -3.859 1.008 1.00 0.00 S ATOM 0 H CYS A 39 -0.977 -3.536 2.936 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.246 -6.056 2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.608 -3.528 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.211 -5.013 -0.213 1.00 0.00 H new ATOM 525 N PHE A 40 0.812 -5.070 2.032 1.00 0.00 N ATOM 526 CA PHE A 40 2.191 -5.445 1.771 1.00 0.00 C ATOM 527 C PHE A 40 3.001 -5.497 3.068 1.00 0.00 C ATOM 528 O PHE A 40 2.490 -5.165 4.136 1.00 0.00 O ATOM 529 CB PHE A 40 2.782 -4.369 0.858 1.00 0.00 C ATOM 530 CG PHE A 40 1.765 -3.730 -0.090 1.00 0.00 C ATOM 531 CD1 PHE A 40 1.543 -4.273 -1.317 1.00 0.00 C ATOM 532 CD2 PHE A 40 1.082 -2.618 0.295 1.00 0.00 C ATOM 533 CE1 PHE A 40 0.599 -3.680 -2.196 1.00 0.00 C ATOM 534 CE2 PHE A 40 0.138 -2.025 -0.584 1.00 0.00 C ATOM 535 CZ PHE A 40 -0.084 -2.569 -1.811 1.00 0.00 C ATOM 0 H PHE A 40 0.697 -4.290 2.679 1.00 0.00 H new ATOM 0 HA PHE A 40 2.227 -6.433 1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.229 -3.589 1.475 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.586 -4.809 0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.085 -5.156 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.258 -2.186 1.269 1.00 0.00 H new ATOM 0 HE1 PHE A 40 0.423 -4.111 -3.170 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.404 -1.142 -0.279 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.803 -2.118 -2.479 1.00 0.00 H new ATOM 545 N SER A 41 4.251 -5.916 2.931 1.00 0.00 N ATOM 546 CA SER A 41 5.136 -6.016 4.079 1.00 0.00 C ATOM 547 C SER A 41 6.548 -5.573 3.691 1.00 0.00 C ATOM 548 O SER A 41 6.904 -5.583 2.514 1.00 0.00 O ATOM 549 CB SER A 41 5.160 -7.441 4.634 1.00 0.00 C ATOM 550 OG SER A 41 4.108 -7.669 5.568 1.00 0.00 O ATOM 0 H SER A 41 4.671 -6.190 2.043 1.00 0.00 H new ATOM 0 HA SER A 41 4.758 -5.358 4.861 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.075 -8.152 3.812 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.120 -7.626 5.117 1.00 0.00 H new ATOM 0 HG SER A 41 4.157 -8.591 5.898 1.00 0.00 H new ATOM 556 N PHE A 42 7.315 -5.196 4.704 1.00 0.00 N ATOM 557 CA PHE A 42 8.680 -4.751 4.483 1.00 0.00 C ATOM 558 C PHE A 42 9.486 -5.808 3.725 1.00 0.00 C ATOM 559 O PHE A 42 9.168 -6.995 3.782 1.00 0.00 O ATOM 560 CB PHE A 42 9.310 -4.538 5.861 1.00 0.00 C ATOM 561 CG PHE A 42 9.929 -3.153 6.055 1.00 0.00 C ATOM 562 CD1 PHE A 42 9.127 -2.067 6.225 1.00 0.00 C ATOM 563 CD2 PHE A 42 11.281 -3.006 6.058 1.00 0.00 C ATOM 564 CE1 PHE A 42 9.702 -0.781 6.406 1.00 0.00 C ATOM 565 CE2 PHE A 42 11.856 -1.720 6.238 1.00 0.00 C ATOM 566 CZ PHE A 42 11.054 -0.635 6.408 1.00 0.00 C ATOM 0 H PHE A 42 7.017 -5.190 5.679 1.00 0.00 H new ATOM 0 HA PHE A 42 8.681 -3.837 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.549 -4.695 6.625 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.080 -5.294 6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.053 -2.183 6.222 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.918 -3.868 5.923 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.066 0.081 6.542 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.930 -1.604 6.240 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.491 0.343 6.545 1.00 0.00 H new ATOM 576 N PRO A 43 10.541 -5.327 3.015 1.00 0.00 N ATOM 577 CA PRO A 43 10.849 -3.907 3.002 1.00 0.00 C ATOM 578 C PRO A 43 9.861 -3.140 2.120 1.00 0.00 C ATOM 579 O PRO A 43 10.041 -1.949 1.871 1.00 0.00 O ATOM 580 CB PRO A 43 12.282 -3.819 2.503 1.00 0.00 C ATOM 581 CG PRO A 43 12.566 -5.146 1.817 1.00 0.00 C ATOM 582 CD PRO A 43 11.466 -6.118 2.209 1.00 0.00 C ATOM 0 HA PRO A 43 10.755 -3.448 3.986 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.404 -2.987 1.810 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.973 -3.650 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.594 -5.018 0.735 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.540 -5.531 2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.971 -6.531 1.330 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.865 -6.959 2.776 1.00 0.00 H new ATOM 590 N VAL A 44 8.839 -3.854 1.671 1.00 0.00 N ATOM 591 CA VAL A 44 7.823 -3.256 0.823 1.00 0.00 C ATOM 592 C VAL A 44 6.976 -2.289 1.653 1.00 0.00 C ATOM 593 O VAL A 44 6.581 -1.230 1.167 1.00 0.00 O ATOM 594 CB VAL A 44 6.993 -4.351 0.149 1.00 0.00 C ATOM 595 CG1 VAL A 44 6.353 -3.838 -1.142 1.00 0.00 C ATOM 596 CG2 VAL A 44 7.841 -5.597 -0.116 1.00 0.00 C ATOM 0 H VAL A 44 8.693 -4.842 1.879 1.00 0.00 H new ATOM 0 HA VAL A 44 8.285 -2.678 0.023 1.00 0.00 H new ATOM 0 HB VAL A 44 6.191 -4.631 0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.769 -4.636 -1.601 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.700 -2.995 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.133 -3.517 -1.832 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.227 -6.360 -0.595 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.674 -5.338 -0.770 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.227 -5.982 0.828 1.00 0.00 H new ATOM 606 N SER A 45 6.722 -2.688 2.890 1.00 0.00 N ATOM 607 CA SER A 45 5.929 -1.870 3.792 1.00 0.00 C ATOM 608 C SER A 45 6.501 -0.452 3.851 1.00 0.00 C ATOM 609 O SER A 45 5.817 0.480 4.272 1.00 0.00 O ATOM 610 CB SER A 45 5.883 -2.482 5.194 1.00 0.00 C ATOM 611 OG SER A 45 6.006 -1.493 6.212 1.00 0.00 O ATOM 0 H SER A 45 7.051 -3.567 3.289 1.00 0.00 H new ATOM 0 HA SER A 45 4.909 -1.829 3.409 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.945 -3.021 5.324 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.686 -3.211 5.298 1.00 0.00 H new ATOM 0 HG SER A 45 5.290 -1.611 6.871 1.00 0.00 H new ATOM 617 N GLN A 46 7.749 -0.332 3.422 1.00 0.00 N ATOM 618 CA GLN A 46 8.420 0.956 3.421 1.00 0.00 C ATOM 619 C GLN A 46 8.134 1.702 2.116 1.00 0.00 C ATOM 620 O GLN A 46 8.195 2.930 2.072 1.00 0.00 O ATOM 621 CB GLN A 46 9.925 0.791 3.640 1.00 0.00 C ATOM 622 CG GLN A 46 10.509 2.002 4.371 1.00 0.00 C ATOM 623 CD GLN A 46 11.843 2.424 3.753 1.00 0.00 C ATOM 624 OE1 GLN A 46 12.601 1.618 3.238 1.00 0.00 O ATOM 625 NE2 GLN A 46 12.087 3.729 3.831 1.00 0.00 N ATOM 0 H GLN A 46 8.313 -1.107 3.073 1.00 0.00 H new ATOM 0 HA GLN A 46 8.029 1.548 4.249 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.115 -0.113 4.218 1.00 0.00 H new ATOM 0 HB3 GLN A 46 10.424 0.666 2.679 1.00 0.00 H new ATOM 0 HG2 GLN A 46 9.805 2.833 4.327 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.652 1.761 5.424 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.410 4.349 4.275 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.951 4.110 3.446 1.00 0.00 H new ATOM 634 N SER A 47 7.829 0.928 1.084 1.00 0.00 N ATOM 635 CA SER A 47 7.533 1.500 -0.218 1.00 0.00 C ATOM 636 C SER A 47 6.134 2.118 -0.214 1.00 0.00 C ATOM 637 O SER A 47 5.914 3.170 -0.811 1.00 0.00 O ATOM 638 CB SER A 47 7.645 0.445 -1.321 1.00 0.00 C ATOM 639 OG SER A 47 8.492 -0.636 -0.942 1.00 0.00 O ATOM 0 H SER A 47 7.781 -0.090 1.124 1.00 0.00 H new ATOM 0 HA SER A 47 8.266 2.280 -0.423 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.653 0.062 -1.558 1.00 0.00 H new ATOM 0 HB3 SER A 47 8.033 0.909 -2.228 1.00 0.00 H new ATOM 0 HG SER A 47 8.536 -1.289 -1.672 1.00 0.00 H new ATOM 645 N CYS A 48 5.223 1.437 0.467 1.00 0.00 N ATOM 646 CA CYS A 48 3.851 1.906 0.557 1.00 0.00 C ATOM 647 C CYS A 48 3.869 3.349 1.065 1.00 0.00 C ATOM 648 O CYS A 48 3.502 4.271 0.339 1.00 0.00 O ATOM 649 CB CYS A 48 3.000 0.997 1.447 1.00 0.00 C ATOM 650 SG CYS A 48 1.602 1.832 2.281 1.00 0.00 S ATOM 0 H CYS A 48 5.409 0.564 0.961 1.00 0.00 H new ATOM 0 HA CYS A 48 3.388 1.875 -0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.608 0.181 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.642 0.550 2.205 1.00 0.00 H new ATOM 655 N ALA A 49 4.299 3.499 2.309 1.00 0.00 N ATOM 656 CA ALA A 49 4.369 4.814 2.923 1.00 0.00 C ATOM 657 C ALA A 49 5.270 5.719 2.079 1.00 0.00 C ATOM 658 O ALA A 49 5.218 6.941 2.203 1.00 0.00 O ATOM 659 CB ALA A 49 4.864 4.679 4.364 1.00 0.00 C ATOM 0 H ALA A 49 4.602 2.732 2.909 1.00 0.00 H new ATOM 0 HA ALA A 49 3.381 5.274 2.959 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.917 5.666 4.825 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.174 4.051 4.928 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.854 4.224 4.367 1.00 0.00 H new ATOM 665 N GLY A 50 6.074 5.082 1.240 1.00 0.00 N ATOM 666 CA GLY A 50 6.984 5.814 0.376 1.00 0.00 C ATOM 667 C GLY A 50 6.247 6.393 -0.833 1.00 0.00 C ATOM 668 O GLY A 50 6.304 7.597 -1.082 1.00 0.00 O ATOM 0 H GLY A 50 6.114 4.068 1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.456 6.620 0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.781 5.152 0.038 1.00 0.00 H new ATOM 672 N MET A 51 5.571 5.510 -1.552 1.00 0.00 N ATOM 673 CA MET A 51 4.822 5.918 -2.729 1.00 0.00 C ATOM 674 C MET A 51 3.413 6.378 -2.351 1.00 0.00 C ATOM 675 O MET A 51 2.509 6.370 -3.184 1.00 0.00 O ATOM 676 CB MET A 51 4.731 4.746 -3.708 1.00 0.00 C ATOM 677 CG MET A 51 4.424 5.237 -5.124 1.00 0.00 C ATOM 678 SD MET A 51 5.823 6.133 -5.776 1.00 0.00 S ATOM 679 CE MET A 51 5.134 7.778 -5.842 1.00 0.00 C ATOM 0 H MET A 51 5.526 4.513 -1.343 1.00 0.00 H new ATOM 0 HA MET A 51 5.343 6.754 -3.196 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.670 4.193 -3.707 1.00 0.00 H new ATOM 0 HB3 MET A 51 3.954 4.055 -3.382 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.192 4.390 -5.769 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.544 5.880 -5.112 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.940 8.511 -5.827 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.556 7.894 -6.759 1.00 0.00 H new ATOM 0 HE3 MET A 51 4.484 7.935 -4.981 1.00 0.00 H new ATOM 689 N ALA A 52 3.271 6.770 -1.093 1.00 0.00 N ATOM 690 CA ALA A 52 1.987 7.233 -0.594 1.00 0.00 C ATOM 691 C ALA A 52 1.839 8.726 -0.890 1.00 0.00 C ATOM 692 O ALA A 52 1.433 9.498 -0.022 1.00 0.00 O ATOM 693 CB ALA A 52 1.878 6.921 0.900 1.00 0.00 C ATOM 0 H ALA A 52 4.024 6.776 -0.405 1.00 0.00 H new ATOM 0 HA ALA A 52 1.170 6.715 -1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.915 7.268 1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.961 5.845 1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.680 7.427 1.437 1.00 0.00 H new