USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 17 TYR OH : rot -52:sc= 1.8 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 6 ASN : amide:sc= -3 K(o=-3,f=-5.6) USER MOD Single : A 12 LYS NZ :NH3+ -148:sc= -0.161 (180deg=-0.72) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.11 F(o=-0.83,f=-0.11) USER MOD Single : A 16 TYR OH : rot 130:sc= 0.02 USER MOD Single : A 18 SER OG : rot 170:sc= 0.582 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 120:sc= 0.0207 USER MOD Single : A 32 ASN : amide:sc= -1.68 K(o=-1.7,f=-4.8!) USER MOD Single : A 33 ASN : amide:sc= -0.0108 K(o=-0.011,f=-0.88) USER MOD Single : A 35 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00335) USER MOD Single : A 40 ASN : amide:sc= -0.238 K(o=-0.24,f=-1) USER MOD Single : A 44 ASN : amide:sc= -0.0651 K(o=-0.065,f=-1.4) USER MOD Single : A 48 SER OG : rot 105:sc= 0.0558 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 2.332 -4.156 -4.756 1.00 0.00 N ATOM 40 CA LEU A 3 3.052 -4.497 -5.979 1.00 0.00 C ATOM 41 C LEU A 3 2.321 -5.588 -6.755 1.00 0.00 C ATOM 42 O LEU A 3 1.832 -6.557 -6.173 1.00 0.00 O ATOM 43 CB LEU A 3 4.473 -4.956 -5.646 1.00 0.00 C ATOM 44 CG LEU A 3 5.551 -4.599 -6.670 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.932 -4.934 -6.130 1.00 0.00 C ATOM 46 CD2 LEU A 3 5.299 -5.324 -7.984 1.00 0.00 C ATOM 0 HA LEU A 3 3.102 -3.605 -6.603 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.756 -4.526 -4.685 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.464 -6.039 -5.521 1.00 0.00 H new ATOM 0 HG LEU A 3 5.507 -3.526 -6.856 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.686 -4.673 -6.873 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.112 -4.369 -5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.989 -6.001 -5.914 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.076 -5.058 -8.701 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.315 -6.401 -7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.326 -5.033 -8.379 1.00 0.00 H new ATOM 58 N CYS A 4 2.253 -5.426 -8.072 1.00 0.00 N ATOM 59 CA CYS A 4 1.584 -6.397 -8.929 1.00 0.00 C ATOM 60 C CYS A 4 2.588 -7.105 -9.835 1.00 0.00 C ATOM 61 O CYS A 4 3.085 -6.525 -10.802 1.00 0.00 O ATOM 62 CB CYS A 4 0.512 -5.709 -9.776 1.00 0.00 C ATOM 63 SG CYS A 4 -0.947 -6.745 -10.114 1.00 0.00 S ATOM 0 H CYS A 4 2.653 -4.631 -8.569 1.00 0.00 H new ATOM 0 HA CYS A 4 1.109 -7.142 -8.290 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.189 -4.801 -9.267 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.954 -5.403 -10.724 1.00 0.00 H new ATOM 68 N THR A 5 2.881 -8.361 -9.517 1.00 0.00 N ATOM 69 CA THR A 5 3.825 -9.148 -10.301 1.00 0.00 C ATOM 70 C THR A 5 3.783 -10.618 -9.899 1.00 0.00 C ATOM 71 O THR A 5 3.234 -10.970 -8.856 1.00 0.00 O ATOM 72 CB THR A 5 5.265 -8.624 -10.138 1.00 0.00 C ATOM 73 OG1 THR A 5 6.160 -9.392 -10.949 1.00 0.00 O ATOM 74 CG2 THR A 5 5.704 -8.693 -8.683 1.00 0.00 C ATOM 0 H THR A 5 2.478 -8.856 -8.721 1.00 0.00 H new ATOM 0 HA THR A 5 3.527 -9.051 -11.345 1.00 0.00 H new ATOM 0 HB THR A 5 5.288 -7.583 -10.459 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.073 -9.052 -10.841 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.723 -8.318 -8.592 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.038 -8.084 -8.073 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.666 -9.727 -8.340 1.00 0.00 H new ATOM 82 N ASN A 6 4.367 -11.472 -10.733 1.00 0.00 N ATOM 83 CA ASN A 6 4.396 -12.905 -10.464 1.00 0.00 C ATOM 84 C ASN A 6 5.828 -13.431 -10.475 1.00 0.00 C ATOM 85 O ASN A 6 6.654 -13.000 -11.279 1.00 0.00 O ATOM 86 CB ASN A 6 3.557 -13.656 -11.499 1.00 0.00 C ATOM 87 CG ASN A 6 3.465 -15.140 -11.202 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.658 -15.570 -10.064 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.169 -15.932 -12.226 1.00 0.00 N ATOM 0 H ASN A 6 4.827 -11.197 -11.601 1.00 0.00 H new ATOM 0 HA ASN A 6 3.974 -13.073 -9.473 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.554 -13.231 -11.527 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.992 -13.513 -12.488 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.094 -16.940 -12.086 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.017 -15.533 -13.152 1.00 0.00 H new ATOM 96 N CYS A 7 6.115 -14.367 -9.576 1.00 0.00 N ATOM 97 CA CYS A 7 7.446 -14.954 -9.481 1.00 0.00 C ATOM 98 C CYS A 7 7.876 -15.548 -10.819 1.00 0.00 C ATOM 99 O CYS A 7 9.050 -15.496 -11.186 1.00 0.00 O ATOM 100 CB CYS A 7 7.473 -16.035 -8.398 1.00 0.00 C ATOM 101 SG CYS A 7 9.026 -16.985 -8.335 1.00 0.00 S ATOM 0 H CYS A 7 5.443 -14.735 -8.903 1.00 0.00 H new ATOM 0 HA CYS A 7 8.146 -14.163 -9.213 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.306 -15.567 -7.428 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.645 -16.724 -8.566 1.00 0.00 H new ATOM 106 N CYS A 8 6.916 -16.113 -11.545 1.00 0.00 N ATOM 107 CA CYS A 8 7.194 -16.717 -12.842 1.00 0.00 C ATOM 108 C CYS A 8 7.649 -15.663 -13.847 1.00 0.00 C ATOM 109 O CYS A 8 8.713 -15.787 -14.453 1.00 0.00 O ATOM 110 CB CYS A 8 5.950 -17.437 -13.369 1.00 0.00 C ATOM 111 SG CYS A 8 6.292 -18.632 -14.701 1.00 0.00 S ATOM 0 H CYS A 8 5.939 -16.165 -11.256 1.00 0.00 H new ATOM 0 HA CYS A 8 7.998 -17.441 -12.713 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.467 -17.959 -12.542 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.241 -16.694 -13.735 1.00 0.00 H new ATOM 116 N ALA A 9 6.835 -14.626 -14.018 1.00 0.00 N ATOM 117 CA ALA A 9 7.155 -13.549 -14.947 1.00 0.00 C ATOM 118 C ALA A 9 7.837 -12.389 -14.230 1.00 0.00 C ATOM 119 O ALA A 9 7.672 -11.230 -14.607 1.00 0.00 O ATOM 120 CB ALA A 9 5.895 -13.069 -15.652 1.00 0.00 C ATOM 0 H ALA A 9 5.949 -14.509 -13.525 1.00 0.00 H new ATOM 0 HA ALA A 9 7.849 -13.939 -15.692 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.148 -12.265 -16.343 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.450 -13.896 -16.206 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.182 -12.702 -14.914 1.00 0.00 H new ATOM 126 N GLY A 10 8.604 -12.710 -13.192 1.00 0.00 N ATOM 127 CA GLY A 10 9.299 -11.683 -12.438 1.00 0.00 C ATOM 128 C GLY A 10 10.563 -11.212 -13.129 1.00 0.00 C ATOM 129 O GLY A 10 10.569 -10.982 -14.338 1.00 0.00 O ATOM 0 H GLY A 10 8.756 -13.662 -12.860 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.633 -10.834 -12.288 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.551 -12.069 -11.450 1.00 0.00 H new ATOM 133 N ARG A 11 11.637 -11.068 -12.359 1.00 0.00 N ATOM 134 CA ARG A 11 12.913 -10.619 -12.904 1.00 0.00 C ATOM 135 C ARG A 11 14.057 -11.497 -12.404 1.00 0.00 C ATOM 136 O ARG A 11 14.233 -11.679 -11.199 1.00 0.00 O ATOM 137 CB ARG A 11 13.170 -9.160 -12.520 1.00 0.00 C ATOM 138 CG ARG A 11 11.979 -8.248 -12.762 1.00 0.00 C ATOM 139 CD ARG A 11 12.364 -7.040 -13.603 1.00 0.00 C ATOM 140 NE ARG A 11 11.242 -6.124 -13.790 1.00 0.00 N ATOM 141 CZ ARG A 11 11.385 -4.847 -14.128 1.00 0.00 C ATOM 142 NH1 ARG A 11 12.595 -4.339 -14.315 1.00 0.00 N ATOM 143 NH2 ARG A 11 10.316 -4.076 -14.279 1.00 0.00 N ATOM 0 H ARG A 11 11.649 -11.256 -11.356 1.00 0.00 H new ATOM 0 HA ARG A 11 12.865 -10.699 -13.990 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.444 -9.113 -11.466 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.023 -8.788 -13.088 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.189 -8.806 -13.264 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.575 -7.914 -11.806 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.187 -6.511 -13.123 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.724 -7.375 -14.576 1.00 0.00 H new ATOM 0 HE ARG A 11 10.297 -6.484 -13.654 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.419 -4.929 -14.199 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.702 -3.358 -14.574 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.383 -4.463 -14.136 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.427 -3.096 -14.538 1.00 0.00 H new ATOM 157 N LYS A 12 14.831 -12.038 -13.338 1.00 0.00 N ATOM 158 CA LYS A 12 15.959 -12.897 -12.994 1.00 0.00 C ATOM 159 C LYS A 12 16.868 -12.218 -11.975 1.00 0.00 C ATOM 160 O LYS A 12 17.405 -11.140 -12.229 1.00 0.00 O ATOM 161 CB LYS A 12 16.757 -13.251 -14.250 1.00 0.00 C ATOM 162 CG LYS A 12 17.851 -14.277 -14.006 1.00 0.00 C ATOM 163 CD LYS A 12 19.163 -13.613 -13.625 1.00 0.00 C ATOM 164 CE LYS A 12 20.136 -13.591 -14.794 1.00 0.00 C ATOM 165 NZ LYS A 12 20.476 -14.964 -15.260 1.00 0.00 N ATOM 0 H LYS A 12 14.698 -11.897 -14.339 1.00 0.00 H new ATOM 0 HA LYS A 12 15.566 -13.812 -12.551 1.00 0.00 H new ATOM 0 HB2 LYS A 12 16.074 -13.634 -15.008 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.205 -12.343 -14.654 1.00 0.00 H new ATOM 0 HG2 LYS A 12 17.543 -14.957 -13.212 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.994 -14.878 -14.904 1.00 0.00 H new ATOM 0 HD2 LYS A 12 18.972 -12.594 -13.290 1.00 0.00 H new ATOM 0 HD3 LYS A 12 19.612 -14.146 -12.787 1.00 0.00 H new ATOM 0 HE2 LYS A 12 19.701 -13.025 -15.618 1.00 0.00 H new ATOM 0 HE3 LYS A 12 21.048 -13.072 -14.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 21.451 -14.977 -15.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 20.392 -15.631 -14.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 19.823 -15.245 -16.019 1.00 0.00 H new ATOM 179 N GLY A 13 17.038 -12.856 -10.822 1.00 0.00 N ATOM 180 CA GLY A 13 17.885 -12.299 -9.783 1.00 0.00 C ATOM 181 C GLY A 13 17.089 -11.596 -8.701 1.00 0.00 C ATOM 182 O GLY A 13 17.548 -10.610 -8.125 1.00 0.00 O ATOM 0 H GLY A 13 16.604 -13.749 -10.588 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.477 -13.097 -9.334 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.587 -11.594 -10.229 1.00 0.00 H new ATOM 186 N CYS A 14 15.892 -12.102 -8.426 1.00 0.00 N ATOM 187 CA CYS A 14 15.029 -11.516 -7.408 1.00 0.00 C ATOM 188 C CYS A 14 14.238 -12.596 -6.677 1.00 0.00 C ATOM 189 O CYS A 14 14.412 -13.787 -6.932 1.00 0.00 O ATOM 190 CB CYS A 14 14.069 -10.508 -8.043 1.00 0.00 C ATOM 191 SG CYS A 14 14.837 -8.909 -8.460 1.00 0.00 S ATOM 0 H CYS A 14 15.497 -12.918 -8.895 1.00 0.00 H new ATOM 0 HA CYS A 14 15.661 -11.001 -6.684 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.649 -10.944 -8.949 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.239 -10.333 -7.359 1.00 0.00 H new ATOM 196 N ASN A 15 13.368 -12.171 -5.766 1.00 0.00 N ATOM 197 CA ASN A 15 12.550 -13.102 -4.997 1.00 0.00 C ATOM 198 C ASN A 15 11.149 -12.541 -4.775 1.00 0.00 C ATOM 199 O ASN A 15 10.971 -11.332 -4.623 1.00 0.00 O ATOM 200 CB ASN A 15 13.211 -13.401 -3.650 1.00 0.00 C ATOM 201 CG ASN A 15 12.289 -14.149 -2.707 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.766 -15.280 -3.164 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 12.050 -13.714 -1.580 1.00 0.00 N flip ATOM 0 H ASN A 15 13.211 -11.188 -5.542 1.00 0.00 H new ATOM 0 HA ASN A 15 12.465 -14.028 -5.566 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.114 -13.990 -3.814 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.521 -12.465 -3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.474 -12.840 -1.270 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.428 -14.228 -0.956 1.00 0.00 H new ATOM 210 N TYR A 16 10.159 -13.426 -4.758 1.00 0.00 N ATOM 211 CA TYR A 16 8.774 -13.019 -4.556 1.00 0.00 C ATOM 212 C TYR A 16 8.096 -13.894 -3.507 1.00 0.00 C ATOM 213 O TYR A 16 8.161 -15.122 -3.570 1.00 0.00 O ATOM 214 CB TYR A 16 8.001 -13.093 -5.874 1.00 0.00 C ATOM 215 CG TYR A 16 8.607 -12.257 -6.979 1.00 0.00 C ATOM 216 CD1 TYR A 16 8.096 -11.003 -7.288 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.690 -12.723 -7.715 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.646 -10.236 -8.296 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.247 -11.962 -8.725 1.00 0.00 C ATOM 220 CZ TYR A 16 9.722 -10.720 -9.012 1.00 0.00 C ATOM 221 OH TYR A 16 10.273 -9.959 -10.018 1.00 0.00 O ATOM 0 H TYR A 16 10.290 -14.430 -4.882 1.00 0.00 H new ATOM 0 HA TYR A 16 8.774 -11.989 -4.199 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.954 -14.132 -6.200 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.975 -12.766 -5.703 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.254 -10.621 -6.730 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.103 -13.696 -7.494 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.236 -9.263 -8.523 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.089 -12.338 -9.287 1.00 0.00 H new ATOM 0 HH TYR A 16 11.244 -9.910 -9.897 1.00 0.00 H new ATOM 231 N TYR A 17 7.445 -13.254 -2.542 1.00 0.00 N ATOM 232 CA TYR A 17 6.755 -13.972 -1.477 1.00 0.00 C ATOM 233 C TYR A 17 5.274 -13.610 -1.446 1.00 0.00 C ATOM 234 O TYR A 17 4.874 -12.543 -1.912 1.00 0.00 O ATOM 235 CB TYR A 17 7.397 -13.659 -0.124 1.00 0.00 C ATOM 236 CG TYR A 17 6.788 -12.464 0.573 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.774 -11.214 -0.034 1.00 0.00 C ATOM 238 CD2 TYR A 17 6.227 -12.584 1.838 1.00 0.00 C ATOM 239 CE1 TYR A 17 6.220 -10.119 0.600 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.669 -11.495 2.478 1.00 0.00 C ATOM 241 CZ TYR A 17 5.668 -10.264 1.855 1.00 0.00 C ATOM 242 OH TYR A 17 5.114 -9.176 2.490 1.00 0.00 O ATOM 0 H TYR A 17 7.381 -12.238 -2.475 1.00 0.00 H new ATOM 0 HA TYR A 17 6.845 -15.040 -1.676 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.306 -14.532 0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.462 -13.480 -0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.203 -11.097 -1.018 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.227 -13.546 2.330 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.219 -9.154 0.115 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.236 -11.606 3.461 1.00 0.00 H new ATOM 0 HH TYR A 17 5.759 -8.438 2.498 1.00 0.00 H new ATOM 252 N SER A 18 4.464 -14.506 -0.891 1.00 0.00 N ATOM 253 CA SER A 18 3.026 -14.284 -0.801 1.00 0.00 C ATOM 254 C SER A 18 2.712 -13.134 0.151 1.00 0.00 C ATOM 255 O SER A 18 3.615 -12.451 0.635 1.00 0.00 O ATOM 256 CB SER A 18 2.320 -15.557 -0.329 1.00 0.00 C ATOM 257 OG SER A 18 2.167 -15.564 1.080 1.00 0.00 O ATOM 0 H SER A 18 4.779 -15.392 -0.497 1.00 0.00 H new ATOM 0 HA SER A 18 2.662 -14.021 -1.794 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.342 -15.631 -0.804 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.893 -16.431 -0.640 1.00 0.00 H new ATOM 0 HG SER A 18 1.576 -16.301 1.341 1.00 0.00 H new ATOM 263 N ALA A 19 1.427 -12.926 0.415 1.00 0.00 N ATOM 264 CA ALA A 19 0.993 -11.860 1.310 1.00 0.00 C ATOM 265 C ALA A 19 1.077 -12.299 2.768 1.00 0.00 C ATOM 266 O ALA A 19 1.573 -11.562 3.620 1.00 0.00 O ATOM 267 CB ALA A 19 -0.425 -11.428 0.968 1.00 0.00 C ATOM 0 H ALA A 19 0.667 -13.482 0.022 1.00 0.00 H new ATOM 0 HA ALA A 19 1.662 -11.011 1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.736 -10.632 1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.457 -11.065 -0.059 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.100 -12.278 1.074 1.00 0.00 H new ATOM 273 N ASP A 20 0.590 -13.502 3.047 1.00 0.00 N ATOM 274 CA ASP A 20 0.611 -14.040 4.403 1.00 0.00 C ATOM 275 C ASP A 20 2.043 -14.184 4.908 1.00 0.00 C ATOM 276 O ASP A 20 2.281 -14.272 6.112 1.00 0.00 O ATOM 277 CB ASP A 20 -0.098 -15.394 4.448 1.00 0.00 C ATOM 278 CG ASP A 20 -1.532 -15.314 3.961 1.00 0.00 C ATOM 279 OD1 ASP A 20 -1.790 -15.714 2.807 1.00 0.00 O ATOM 280 OD2 ASP A 20 -2.396 -14.852 4.735 1.00 0.00 O ATOM 0 H ASP A 20 0.176 -14.124 2.353 1.00 0.00 H new ATOM 0 HA ASP A 20 0.084 -13.341 5.053 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.451 -16.109 3.835 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.085 -15.774 5.470 1.00 0.00 H new ATOM 285 N GLY A 21 2.993 -14.210 3.979 1.00 0.00 N ATOM 286 CA GLY A 21 4.390 -14.345 4.350 1.00 0.00 C ATOM 287 C GLY A 21 4.988 -15.659 3.888 1.00 0.00 C ATOM 288 O GLY A 21 5.994 -16.117 4.430 1.00 0.00 O ATOM 0 H GLY A 21 2.821 -14.140 2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.958 -13.520 3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.484 -14.267 5.433 1.00 0.00 H new ATOM 292 N THR A 22 4.367 -16.269 2.883 1.00 0.00 N ATOM 293 CA THR A 22 4.842 -17.539 2.349 1.00 0.00 C ATOM 294 C THR A 22 5.637 -17.334 1.065 1.00 0.00 C ATOM 295 O THR A 22 5.071 -17.033 0.014 1.00 0.00 O ATOM 296 CB THR A 22 3.673 -18.502 2.067 1.00 0.00 C ATOM 297 OG1 THR A 22 2.962 -18.778 3.279 1.00 0.00 O ATOM 298 CG2 THR A 22 4.178 -19.804 1.463 1.00 0.00 C ATOM 0 H THR A 22 3.534 -15.903 2.423 1.00 0.00 H new ATOM 0 HA THR A 22 5.490 -17.977 3.108 1.00 0.00 H new ATOM 0 HB THR A 22 3.002 -18.024 1.353 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.220 -19.389 3.091 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.335 -20.468 1.273 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.694 -19.594 0.526 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.868 -20.284 2.157 1.00 0.00 H new ATOM 306 N PHE A 23 6.953 -17.498 1.157 1.00 0.00 N ATOM 307 CA PHE A 23 7.827 -17.330 0.002 1.00 0.00 C ATOM 308 C PHE A 23 7.344 -18.176 -1.173 1.00 0.00 C ATOM 309 O PHE A 23 6.992 -19.344 -1.006 1.00 0.00 O ATOM 310 CB PHE A 23 9.264 -17.710 0.363 1.00 0.00 C ATOM 311 CG PHE A 23 9.422 -19.151 0.756 1.00 0.00 C ATOM 312 CD1 PHE A 23 9.142 -19.566 2.048 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.851 -20.091 -0.167 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.286 -20.891 2.412 1.00 0.00 C ATOM 315 CE2 PHE A 23 9.997 -21.418 0.191 1.00 0.00 C ATOM 316 CZ PHE A 23 9.715 -21.818 1.483 1.00 0.00 C ATOM 0 H PHE A 23 7.437 -17.747 2.020 1.00 0.00 H new ATOM 0 HA PHE A 23 7.800 -16.281 -0.293 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.912 -17.501 -0.488 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.603 -17.078 1.184 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.807 -18.845 2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.074 -19.783 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.063 -21.201 3.422 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.331 -22.141 -0.538 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.830 -22.854 1.766 1.00 0.00 H new ATOM 326 N ILE A 24 7.331 -17.579 -2.359 1.00 0.00 N ATOM 327 CA ILE A 24 6.893 -18.277 -3.561 1.00 0.00 C ATOM 328 C ILE A 24 8.064 -18.964 -4.256 1.00 0.00 C ATOM 329 O ILE A 24 8.107 -20.190 -4.358 1.00 0.00 O ATOM 330 CB ILE A 24 6.213 -17.316 -4.554 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.189 -16.440 -3.830 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.550 -18.098 -5.678 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.051 -17.224 -3.214 1.00 0.00 C ATOM 0 H ILE A 24 7.619 -16.613 -2.514 1.00 0.00 H new ATOM 0 HA ILE A 24 6.171 -19.029 -3.243 1.00 0.00 H new ATOM 0 HB ILE A 24 6.974 -16.668 -4.989 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.695 -15.874 -3.048 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.781 -15.715 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.074 -17.405 -6.372 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.302 -18.682 -6.208 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.798 -18.768 -5.261 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.364 -16.539 -2.718 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.520 -17.768 -3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.448 -17.930 -2.485 1.00 0.00 H new ATOM 345 N CYS A 25 9.014 -18.165 -4.730 1.00 0.00 N ATOM 346 CA CYS A 25 10.188 -18.695 -5.415 1.00 0.00 C ATOM 347 C CYS A 25 11.121 -17.567 -5.845 1.00 0.00 C ATOM 348 O CYS A 25 10.744 -16.396 -5.829 1.00 0.00 O ATOM 349 CB CYS A 25 9.765 -19.516 -6.635 1.00 0.00 C ATOM 350 SG CYS A 25 8.453 -18.742 -7.634 1.00 0.00 S ATOM 0 H CYS A 25 8.994 -17.148 -4.653 1.00 0.00 H new ATOM 0 HA CYS A 25 10.724 -19.341 -4.719 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.637 -19.683 -7.267 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.422 -20.495 -6.300 1.00 0.00 H new ATOM 355 N GLU A 26 12.341 -17.930 -6.228 1.00 0.00 N ATOM 356 CA GLU A 26 13.329 -16.949 -6.662 1.00 0.00 C ATOM 357 C GLU A 26 14.129 -17.471 -7.852 1.00 0.00 C ATOM 358 O GLU A 26 13.970 -18.619 -8.264 1.00 0.00 O ATOM 359 CB GLU A 26 14.275 -16.601 -5.511 1.00 0.00 C ATOM 360 CG GLU A 26 14.768 -17.815 -4.741 1.00 0.00 C ATOM 361 CD GLU A 26 15.648 -18.720 -5.581 1.00 0.00 C ATOM 362 OE1 GLU A 26 16.587 -18.204 -6.223 1.00 0.00 O ATOM 363 OE2 GLU A 26 15.398 -19.943 -5.597 1.00 0.00 O ATOM 0 H GLU A 26 12.669 -18.896 -6.247 1.00 0.00 H new ATOM 0 HA GLU A 26 12.797 -16.049 -6.971 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.134 -16.060 -5.908 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.764 -15.927 -4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.325 -17.483 -3.865 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.911 -18.383 -4.378 1.00 0.00 H new ATOM 370 N GLY A 27 14.989 -16.618 -8.400 1.00 0.00 N ATOM 371 CA GLY A 27 15.801 -17.010 -9.537 1.00 0.00 C ATOM 372 C GLY A 27 14.969 -17.549 -10.684 1.00 0.00 C ATOM 373 O GLY A 27 15.028 -18.738 -10.996 1.00 0.00 O ATOM 0 H GLY A 27 15.138 -15.662 -8.077 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.377 -16.151 -9.882 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.518 -17.769 -9.224 1.00 0.00 H new ATOM 377 N GLU A 28 14.192 -16.672 -11.313 1.00 0.00 N ATOM 378 CA GLU A 28 13.344 -17.068 -12.430 1.00 0.00 C ATOM 379 C GLU A 28 13.871 -16.495 -13.743 1.00 0.00 C ATOM 380 O GLU A 28 14.881 -15.793 -13.765 1.00 0.00 O ATOM 381 CB GLU A 28 11.906 -16.599 -12.198 1.00 0.00 C ATOM 382 CG GLU A 28 11.762 -15.089 -12.121 1.00 0.00 C ATOM 383 CD GLU A 28 11.873 -14.564 -10.703 1.00 0.00 C ATOM 384 OE1 GLU A 28 12.608 -13.576 -10.492 1.00 0.00 O ATOM 385 OE2 GLU A 28 11.225 -15.140 -9.804 1.00 0.00 O ATOM 0 H GLU A 28 14.133 -15.684 -11.068 1.00 0.00 H new ATOM 0 HA GLU A 28 13.358 -18.156 -12.496 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.276 -16.975 -13.004 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.535 -17.038 -11.272 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.530 -14.623 -12.738 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.798 -14.798 -12.538 1.00 0.00 H new ATOM 392 N SER A 29 13.179 -16.802 -14.836 1.00 0.00 N ATOM 393 CA SER A 29 13.579 -16.323 -16.154 1.00 0.00 C ATOM 394 C SER A 29 13.715 -14.803 -16.161 1.00 0.00 C ATOM 395 O SER A 29 13.232 -14.122 -15.256 1.00 0.00 O ATOM 396 CB SER A 29 12.562 -16.761 -17.209 1.00 0.00 C ATOM 397 OG SER A 29 12.133 -18.092 -16.983 1.00 0.00 O ATOM 0 H SER A 29 12.339 -17.380 -14.835 1.00 0.00 H new ATOM 0 HA SER A 29 14.549 -16.758 -16.393 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.703 -16.091 -17.190 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.006 -16.682 -18.201 1.00 0.00 H new ATOM 0 HG SER A 29 11.164 -18.103 -16.838 1.00 0.00 H new ATOM 403 N ASP A 30 14.374 -14.279 -17.188 1.00 0.00 N ATOM 404 CA ASP A 30 14.573 -12.840 -17.315 1.00 0.00 C ATOM 405 C ASP A 30 13.380 -12.186 -18.006 1.00 0.00 C ATOM 406 O ASP A 30 12.605 -12.836 -18.707 1.00 0.00 O ATOM 407 CB ASP A 30 15.855 -12.548 -18.097 1.00 0.00 C ATOM 408 CG ASP A 30 17.041 -12.290 -17.188 1.00 0.00 C ATOM 409 OD1 ASP A 30 17.121 -11.183 -16.616 1.00 0.00 O ATOM 410 OD2 ASP A 30 17.888 -13.196 -17.049 1.00 0.00 O ATOM 0 H ASP A 30 14.780 -14.829 -17.945 1.00 0.00 H new ATOM 0 HA ASP A 30 14.665 -12.420 -16.313 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.078 -13.391 -18.751 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.697 -11.681 -18.738 1.00 0.00 H new ATOM 415 N PRO A 31 13.229 -10.869 -17.805 1.00 0.00 N ATOM 416 CA PRO A 31 12.133 -10.098 -18.399 1.00 0.00 C ATOM 417 C PRO A 31 12.282 -9.949 -19.909 1.00 0.00 C ATOM 418 O PRO A 31 11.292 -9.894 -20.638 1.00 0.00 O ATOM 419 CB PRO A 31 12.246 -8.734 -17.713 1.00 0.00 C ATOM 420 CG PRO A 31 13.676 -8.630 -17.309 1.00 0.00 C ATOM 421 CD PRO A 31 14.116 -10.030 -16.981 1.00 0.00 C ATOM 0 HA PRO A 31 11.168 -10.584 -18.255 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.966 -7.926 -18.389 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.585 -8.670 -16.849 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.279 -8.210 -18.114 1.00 0.00 H new ATOM 0 HG3 PRO A 31 13.791 -7.973 -16.447 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.165 -10.190 -17.229 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.003 -10.248 -15.919 1.00 0.00 H new ATOM 429 N ASN A 32 13.526 -9.884 -20.373 1.00 0.00 N ATOM 430 CA ASN A 32 13.804 -9.741 -21.798 1.00 0.00 C ATOM 431 C ASN A 32 13.154 -10.868 -22.595 1.00 0.00 C ATOM 432 O ASN A 32 12.583 -10.639 -23.660 1.00 0.00 O ATOM 433 CB ASN A 32 15.314 -9.731 -22.045 1.00 0.00 C ATOM 434 CG ASN A 32 16.049 -10.730 -21.173 1.00 0.00 C ATOM 435 OD1 ASN A 32 15.863 -11.940 -21.304 1.00 0.00 O ATOM 436 ND2 ASN A 32 16.890 -10.227 -20.277 1.00 0.00 N ATOM 0 H ASN A 32 14.357 -9.928 -19.783 1.00 0.00 H new ATOM 0 HA ASN A 32 13.381 -8.794 -22.132 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.509 -9.955 -23.094 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.704 -8.731 -21.855 1.00 0.00 H new ATOM 0 HD21 ASN A 32 17.413 -10.851 -19.662 1.00 0.00 H new ATOM 0 HD22 ASN A 32 17.013 -9.217 -20.203 1.00 0.00 H new ATOM 443 N ASN A 33 13.244 -12.085 -22.069 1.00 0.00 N ATOM 444 CA ASN A 33 12.665 -13.248 -22.731 1.00 0.00 C ATOM 445 C ASN A 33 12.382 -14.361 -21.726 1.00 0.00 C ATOM 446 O ASN A 33 13.094 -15.362 -21.654 1.00 0.00 O ATOM 447 CB ASN A 33 13.605 -13.760 -23.824 1.00 0.00 C ATOM 448 CG ASN A 33 12.939 -14.779 -24.729 1.00 0.00 C ATOM 449 OD1 ASN A 33 11.734 -14.714 -24.975 1.00 0.00 O ATOM 450 ND2 ASN A 33 13.723 -15.727 -25.230 1.00 0.00 N ATOM 0 H ASN A 33 13.712 -12.291 -21.187 1.00 0.00 H new ATOM 0 HA ASN A 33 11.722 -12.944 -23.185 1.00 0.00 H new ATOM 0 HB2 ASN A 33 13.953 -12.919 -24.423 1.00 0.00 H new ATOM 0 HB3 ASN A 33 14.485 -14.208 -23.362 1.00 0.00 H new ATOM 0 HD21 ASN A 33 13.332 -16.440 -25.846 1.00 0.00 H new ATOM 0 HD22 ASN A 33 14.716 -15.742 -24.999 1.00 0.00 H new ATOM 457 N PRO A 34 11.316 -14.184 -20.932 1.00 0.00 N ATOM 458 CA PRO A 34 10.913 -15.163 -19.918 1.00 0.00 C ATOM 459 C PRO A 34 10.363 -16.444 -20.535 1.00 0.00 C ATOM 460 O PRO A 34 9.925 -16.453 -21.686 1.00 0.00 O ATOM 461 CB PRO A 34 9.818 -14.433 -19.136 1.00 0.00 C ATOM 462 CG PRO A 34 9.267 -13.436 -20.096 1.00 0.00 C ATOM 463 CD PRO A 34 10.421 -13.015 -20.963 1.00 0.00 C ATOM 0 HA PRO A 34 11.754 -15.483 -19.303 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.046 -15.124 -18.797 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.223 -13.946 -18.249 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.467 -13.872 -20.695 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.842 -12.581 -19.570 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.098 -12.784 -21.978 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.912 -12.123 -20.574 1.00 0.00 H new ATOM 471 N LYS A 35 10.387 -17.525 -19.763 1.00 0.00 N ATOM 472 CA LYS A 35 9.889 -18.812 -20.232 1.00 0.00 C ATOM 473 C LYS A 35 8.369 -18.878 -20.130 1.00 0.00 C ATOM 474 O LYS A 35 7.713 -17.878 -19.840 1.00 0.00 O ATOM 475 CB LYS A 35 10.515 -19.950 -19.422 1.00 0.00 C ATOM 476 CG LYS A 35 12.034 -19.943 -19.436 1.00 0.00 C ATOM 477 CD LYS A 35 12.586 -20.837 -20.534 1.00 0.00 C ATOM 478 CE LYS A 35 12.580 -22.300 -20.117 1.00 0.00 C ATOM 479 NZ LYS A 35 13.706 -22.619 -19.197 1.00 0.00 N ATOM 0 H LYS A 35 10.747 -17.535 -18.809 1.00 0.00 H new ATOM 0 HA LYS A 35 10.170 -18.922 -21.279 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.169 -19.883 -18.390 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.161 -20.903 -19.816 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.393 -18.924 -19.581 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.409 -20.279 -18.469 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.991 -20.713 -21.439 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.604 -20.531 -20.777 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.634 -22.534 -19.628 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.646 -22.931 -21.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.687 -23.632 -18.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.608 -22.387 -19.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.611 -22.060 -18.325 1.00 0.00 H new ATOM 493 N ALA A 36 7.815 -20.063 -20.367 1.00 0.00 N ATOM 494 CA ALA A 36 6.372 -20.259 -20.298 1.00 0.00 C ATOM 495 C ALA A 36 5.809 -19.736 -18.981 1.00 0.00 C ATOM 496 O ALA A 36 5.945 -20.376 -17.938 1.00 0.00 O ATOM 497 CB ALA A 36 6.031 -21.731 -20.472 1.00 0.00 C ATOM 0 H ALA A 36 8.344 -20.901 -20.608 1.00 0.00 H new ATOM 0 HA ALA A 36 5.914 -19.693 -21.109 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.950 -21.863 -20.418 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.391 -22.076 -21.441 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.507 -22.311 -19.681 1.00 0.00 H new ATOM 503 N CYS A 37 5.179 -18.567 -19.035 1.00 0.00 N ATOM 504 CA CYS A 37 4.596 -17.957 -17.846 1.00 0.00 C ATOM 505 C CYS A 37 3.278 -17.264 -18.180 1.00 0.00 C ATOM 506 O CYS A 37 3.015 -16.896 -19.325 1.00 0.00 O ATOM 507 CB CYS A 37 5.573 -16.951 -17.233 1.00 0.00 C ATOM 508 SG CYS A 37 6.946 -17.714 -16.311 1.00 0.00 S ATOM 0 H CYS A 37 5.059 -18.023 -19.890 1.00 0.00 H new ATOM 0 HA CYS A 37 4.397 -18.748 -17.123 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.985 -16.330 -18.028 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.024 -16.289 -16.564 1.00 0.00 H new ATOM 513 N PRO A 38 2.430 -17.081 -17.158 1.00 0.00 N ATOM 514 CA PRO A 38 1.126 -16.431 -17.317 1.00 0.00 C ATOM 515 C PRO A 38 1.253 -14.940 -17.606 1.00 0.00 C ATOM 516 O PRO A 38 2.326 -14.356 -17.447 1.00 0.00 O ATOM 517 CB PRO A 38 0.448 -16.658 -15.964 1.00 0.00 C ATOM 518 CG PRO A 38 1.572 -16.824 -15.000 1.00 0.00 C ATOM 519 CD PRO A 38 2.679 -17.495 -15.766 1.00 0.00 C ATOM 0 HA PRO A 38 0.569 -16.837 -18.161 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.185 -15.814 -15.692 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.190 -17.542 -15.984 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.897 -15.860 -14.609 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.267 -17.428 -14.145 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.661 -17.171 -15.420 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.644 -18.579 -15.657 1.00 0.00 H new ATOM 527 N ARG A 39 0.152 -14.327 -18.030 1.00 0.00 N ATOM 528 CA ARG A 39 0.142 -12.903 -18.341 1.00 0.00 C ATOM 529 C ARG A 39 -0.593 -12.116 -17.260 1.00 0.00 C ATOM 530 O ARG A 39 -0.205 -10.999 -16.920 1.00 0.00 O ATOM 531 CB ARG A 39 -0.518 -12.661 -19.700 1.00 0.00 C ATOM 532 CG ARG A 39 0.369 -13.021 -20.880 1.00 0.00 C ATOM 533 CD ARG A 39 1.630 -12.172 -20.909 1.00 0.00 C ATOM 534 NE ARG A 39 1.338 -10.753 -20.727 1.00 0.00 N ATOM 535 CZ ARG A 39 2.265 -9.841 -20.451 1.00 0.00 C ATOM 536 NH1 ARG A 39 3.535 -10.199 -20.327 1.00 0.00 N ATOM 537 NH2 ARG A 39 1.921 -8.569 -20.300 1.00 0.00 N ATOM 0 H ARG A 39 -0.744 -14.795 -18.166 1.00 0.00 H new ATOM 0 HA ARG A 39 1.175 -12.558 -18.379 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.438 -13.243 -19.757 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.800 -11.611 -19.776 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.640 -14.075 -20.824 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.185 -12.883 -21.808 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.310 -12.506 -20.125 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.143 -12.318 -21.859 1.00 0.00 H new ATOM 0 HE ARG A 39 0.370 -10.445 -20.817 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.803 -11.176 -20.443 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.244 -9.497 -20.115 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.945 -8.290 -20.396 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.633 -7.870 -20.088 1.00 0.00 H new ATOM 551 N ASN A 40 -1.655 -12.707 -16.723 1.00 0.00 N ATOM 552 CA ASN A 40 -2.445 -12.060 -15.681 1.00 0.00 C ATOM 553 C ASN A 40 -1.552 -11.584 -14.539 1.00 0.00 C ATOM 554 O ASN A 40 -0.370 -11.923 -14.478 1.00 0.00 O ATOM 555 CB ASN A 40 -3.507 -13.023 -15.146 1.00 0.00 C ATOM 556 CG ASN A 40 -4.733 -12.298 -14.624 1.00 0.00 C ATOM 557 OD1 ASN A 40 -5.183 -11.314 -15.210 1.00 0.00 O ATOM 558 ND2 ASN A 40 -5.279 -12.784 -13.515 1.00 0.00 N ATOM 0 H ASN A 40 -1.989 -13.633 -16.992 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.938 -11.192 -16.119 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -3.804 -13.709 -15.939 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -3.077 -13.626 -14.347 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.105 -12.339 -13.116 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.872 -13.603 -13.062 1.00 0.00 H new ATOM 565 N CYS A 41 -2.127 -10.798 -13.635 1.00 0.00 N ATOM 566 CA CYS A 41 -1.385 -10.275 -12.494 1.00 0.00 C ATOM 567 C CYS A 41 -1.439 -11.246 -11.318 1.00 0.00 C ATOM 568 O CYS A 41 -2.415 -11.977 -11.148 1.00 0.00 O ATOM 569 CB CYS A 41 -1.947 -8.916 -12.073 1.00 0.00 C ATOM 570 SG CYS A 41 -0.687 -7.613 -11.892 1.00 0.00 S ATOM 0 H CYS A 41 -3.105 -10.509 -13.670 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.344 -10.153 -12.795 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.683 -8.595 -12.810 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.474 -9.031 -11.126 1.00 0.00 H new ATOM 575 N ASP A 42 -0.384 -11.248 -10.511 1.00 0.00 N ATOM 576 CA ASP A 42 -0.311 -12.128 -9.350 1.00 0.00 C ATOM 577 C ASP A 42 -0.438 -11.331 -8.056 1.00 0.00 C ATOM 578 O ASP A 42 0.553 -10.926 -7.447 1.00 0.00 O ATOM 579 CB ASP A 42 1.004 -12.908 -9.357 1.00 0.00 C ATOM 580 CG ASP A 42 0.862 -14.278 -9.989 1.00 0.00 C ATOM 581 OD1 ASP A 42 0.488 -14.347 -11.179 1.00 0.00 O ATOM 582 OD2 ASP A 42 1.125 -15.282 -9.295 1.00 0.00 O ATOM 0 H ASP A 42 0.433 -10.650 -10.639 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.142 -12.832 -9.405 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.758 -12.338 -9.899 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.363 -13.019 -8.334 1.00 0.00 H new ATOM 587 N PRO A 43 -1.686 -11.099 -7.623 1.00 0.00 N ATOM 588 CA PRO A 43 -1.972 -10.348 -6.397 1.00 0.00 C ATOM 589 C PRO A 43 -1.575 -11.117 -5.141 1.00 0.00 C ATOM 590 O PRO A 43 -1.601 -10.575 -4.037 1.00 0.00 O ATOM 591 CB PRO A 43 -3.490 -10.152 -6.447 1.00 0.00 C ATOM 592 CG PRO A 43 -3.990 -11.280 -7.283 1.00 0.00 C ATOM 593 CD PRO A 43 -2.914 -11.551 -8.298 1.00 0.00 C ATOM 0 HA PRO A 43 -1.410 -9.416 -6.349 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.925 -10.176 -5.448 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.751 -9.189 -6.885 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.182 -12.163 -6.673 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.929 -11.018 -7.770 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.864 -12.608 -8.558 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.088 -11.003 -9.224 1.00 0.00 H new ATOM 601 N ASN A 44 -1.209 -12.382 -5.318 1.00 0.00 N ATOM 602 CA ASN A 44 -0.806 -13.225 -4.198 1.00 0.00 C ATOM 603 C ASN A 44 0.527 -12.761 -3.620 1.00 0.00 C ATOM 604 O ASN A 44 0.781 -12.908 -2.424 1.00 0.00 O ATOM 605 CB ASN A 44 -0.702 -14.685 -4.644 1.00 0.00 C ATOM 606 CG ASN A 44 -0.951 -15.656 -3.506 1.00 0.00 C ATOM 607 OD1 ASN A 44 -1.083 -15.254 -2.349 1.00 0.00 O ATOM 608 ND2 ASN A 44 -1.018 -16.942 -3.829 1.00 0.00 N ATOM 0 H ASN A 44 -1.183 -12.846 -6.226 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.566 -13.143 -3.421 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.422 -14.871 -5.441 1.00 0.00 H new ATOM 0 HB3 ASN A 44 0.289 -14.865 -5.061 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.185 -17.642 -3.106 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -0.903 -17.230 -4.801 1.00 0.00 H new ATOM 615 N ILE A 45 1.374 -12.201 -4.476 1.00 0.00 N ATOM 616 CA ILE A 45 2.681 -11.714 -4.050 1.00 0.00 C ATOM 617 C ILE A 45 2.593 -10.281 -3.538 1.00 0.00 C ATOM 618 O ILE A 45 2.123 -9.387 -4.241 1.00 0.00 O ATOM 619 CB ILE A 45 3.706 -11.775 -5.198 1.00 0.00 C ATOM 620 CG1 ILE A 45 4.008 -13.229 -5.565 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.983 -11.046 -4.807 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.394 -13.661 -6.878 1.00 0.00 C ATOM 0 H ILE A 45 1.179 -12.073 -5.469 1.00 0.00 H new ATOM 0 HA ILE A 45 3.013 -12.366 -3.242 1.00 0.00 H new ATOM 0 HB ILE A 45 3.281 -11.280 -6.071 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.088 -13.365 -5.616 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.642 -13.879 -4.771 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.698 -11.098 -5.628 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.754 -10.003 -4.590 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.413 -11.515 -3.922 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.649 -14.702 -7.074 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.310 -13.557 -6.825 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.779 -13.035 -7.683 1.00 0.00 H new ATOM 634 N ALA A 46 3.049 -10.069 -2.308 1.00 0.00 N ATOM 635 CA ALA A 46 3.026 -8.743 -1.702 1.00 0.00 C ATOM 636 C ALA A 46 4.038 -7.817 -2.368 1.00 0.00 C ATOM 637 O ALA A 46 3.698 -6.713 -2.793 1.00 0.00 O ATOM 638 CB ALA A 46 3.299 -8.841 -0.208 1.00 0.00 C ATOM 0 H ALA A 46 3.439 -10.799 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 46 2.033 -8.319 -1.852 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.279 -7.844 0.232 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.535 -9.460 0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.279 -9.289 -0.046 1.00 0.00 H new ATOM 644 N TYR A 47 5.283 -8.274 -2.454 1.00 0.00 N ATOM 645 CA TYR A 47 6.345 -7.485 -3.066 1.00 0.00 C ATOM 646 C TYR A 47 7.566 -8.351 -3.361 1.00 0.00 C ATOM 647 O TYR A 47 7.671 -9.480 -2.883 1.00 0.00 O ATOM 648 CB TYR A 47 6.739 -6.324 -2.150 1.00 0.00 C ATOM 649 CG TYR A 47 7.062 -6.752 -0.736 1.00 0.00 C ATOM 650 CD1 TYR A 47 8.202 -7.495 -0.457 1.00 0.00 C ATOM 651 CD2 TYR A 47 6.226 -6.413 0.321 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.501 -7.889 0.833 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.518 -6.801 1.615 1.00 0.00 C ATOM 654 CZ TYR A 47 7.656 -7.539 1.865 1.00 0.00 C ATOM 655 OH TYR A 47 7.949 -7.928 3.152 1.00 0.00 O ATOM 0 H TYR A 47 5.581 -9.186 -2.108 1.00 0.00 H new ATOM 0 HA TYR A 47 5.969 -7.085 -4.008 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.605 -5.816 -2.574 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.925 -5.600 -2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.866 -7.770 -1.263 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.333 -5.837 0.128 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.391 -8.468 1.032 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.859 -6.528 2.426 1.00 0.00 H new ATOM 0 HH TYR A 47 7.253 -7.600 3.759 1.00 0.00 H new ATOM 665 N SER A 48 8.488 -7.812 -4.154 1.00 0.00 N ATOM 666 CA SER A 48 9.700 -8.536 -4.517 1.00 0.00 C ATOM 667 C SER A 48 10.878 -8.088 -3.657 1.00 0.00 C ATOM 668 O SER A 48 10.941 -6.938 -3.220 1.00 0.00 O ATOM 669 CB SER A 48 10.024 -8.321 -5.997 1.00 0.00 C ATOM 670 OG SER A 48 10.971 -7.280 -6.166 1.00 0.00 O ATOM 0 H SER A 48 8.418 -6.877 -4.557 1.00 0.00 H new ATOM 0 HA SER A 48 9.526 -9.598 -4.341 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.414 -9.245 -6.425 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.111 -8.078 -6.541 1.00 0.00 H new ATOM 0 HG SER A 48 11.846 -7.666 -6.379 1.00 0.00 H new ATOM 676 N LEU A 49 11.810 -9.005 -3.418 1.00 0.00 N ATOM 677 CA LEU A 49 12.987 -8.706 -2.610 1.00 0.00 C ATOM 678 C LEU A 49 14.268 -9.013 -3.379 1.00 0.00 C ATOM 679 O LEU A 49 14.685 -10.168 -3.476 1.00 0.00 O ATOM 680 CB LEU A 49 12.955 -9.510 -1.309 1.00 0.00 C ATOM 681 CG LEU A 49 11.773 -9.235 -0.379 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.536 -7.739 -0.246 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.520 -9.933 -0.888 1.00 0.00 C ATOM 0 H LEU A 49 11.773 -9.961 -3.772 1.00 0.00 H new ATOM 0 HA LEU A 49 12.973 -7.642 -2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.954 -10.571 -1.561 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.876 -9.313 -0.761 1.00 0.00 H new ATOM 0 HG LEU A 49 12.011 -9.633 0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.691 -7.562 0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.427 -7.265 0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.320 -7.316 -1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.689 -9.726 -0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.278 -9.565 -1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.694 -11.008 -0.930 1.00 0.00 H new ATOM 695 N CYS A 50 14.889 -7.972 -3.924 1.00 0.00 N ATOM 696 CA CYS A 50 16.123 -8.129 -4.684 1.00 0.00 C ATOM 697 C CYS A 50 17.320 -7.614 -3.890 1.00 0.00 C ATOM 698 O CYS A 50 17.248 -6.562 -3.254 1.00 0.00 O ATOM 699 CB CYS A 50 16.024 -7.386 -6.017 1.00 0.00 C ATOM 700 SG CYS A 50 14.472 -7.687 -6.923 1.00 0.00 S ATOM 0 H CYS A 50 14.557 -7.010 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 50 16.268 -9.192 -4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.123 -6.316 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.863 -7.680 -6.648 1.00 0.00 H new