USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 349 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 53 HIS : no HD1:sc= -1.18 X(o=-1.3,f=-1.1) USER MOD Set 1.2: A 58 CYS SG : rot 180:sc= -0.158 USER MOD Set 2.1: A 20 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 22 SER OG : rot 140:sc= 0 USER MOD Set 3.1: A 17 CYS SG : rot 45:sc= -0.375 USER MOD Set 3.2: A 35 CYS SG : rot 130:sc= -0.434 USER MOD Set 3.3: A 40 CYS SG : rot -118:sc= 0.302 USER MOD Single : A 13 SER OG : rot 36:sc= 0.14 USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= -0.457 (180deg=-1.67!) USER MOD Single : A 21 ASN : amide:sc= -3.8! C(o=-3.8!,f=-3.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.386 X(o=-0.39,f=-0.83) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 161:sc= -0.489 (180deg=-1.02) USER MOD Single : A 44 TYR OH : rot 180:sc= -0.451 USER MOD Single : A 45 CYS SG : rot -12:sc= 0.178 USER MOD Single : A 46 THR OG1 : rot -26:sc= -0.0522 USER MOD Single : A 47 LYS NZ :NH3+ -131:sc=-0.000867 (180deg=-0.244) USER MOD Single : A 48 CYS SG : rot 180:sc= -0.0987 USER MOD Single : A 50 CYS SG : rot 65:sc= 0.155 USER MOD Single : A 51 ASN : amide:sc= -0.0465 X(o=-0.047,f=0) USER MOD Single : A 52 TYR OH : rot -50:sc= -0.73 USER MOD Single : A 54 THR OG1 : rot -96:sc= 0.133 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -1.413 -15.928 -31.375 1.00 54.55 N ATOM 2 CA SER A 13 -0.131 -16.463 -30.933 1.00 62.22 C ATOM 3 C SER A 13 1.023 -15.777 -31.660 1.00 1.40 C ATOM 4 O SER A 13 1.202 -15.952 -32.866 1.00 3.22 O ATOM 5 CB SER A 13 -0.073 -17.972 -31.171 1.00 43.24 C ATOM 6 OG SER A 13 -1.178 -18.626 -30.570 1.00 61.21 O ATOM 0 HA SER A 13 -0.033 -16.268 -29.865 1.00 62.22 H new ATOM 0 HB2 SER A 13 -0.065 -18.174 -32.242 1.00 43.24 H new ATOM 0 HB3 SER A 13 0.856 -18.372 -30.764 1.00 43.24 H new ATOM 0 HG SER A 13 -1.972 -18.056 -30.638 1.00 61.21 H new ATOM 12 N LEU A 14 1.803 -14.999 -30.919 1.00 72.42 N ATOM 13 CA LEU A 14 2.940 -14.286 -31.491 1.00 21.44 C ATOM 14 C LEU A 14 4.192 -15.157 -31.474 1.00 53.30 C ATOM 15 O LEU A 14 4.456 -15.866 -30.502 1.00 32.42 O ATOM 16 CB LEU A 14 3.195 -12.991 -30.720 1.00 41.33 C ATOM 17 CG LEU A 14 2.235 -11.836 -31.010 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.228 -11.508 -32.496 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.832 -12.176 -30.530 1.00 11.13 C ATOM 0 H LEU A 14 1.669 -14.845 -29.920 1.00 72.42 H new ATOM 0 HA LEU A 14 2.702 -14.043 -32.527 1.00 21.44 H new ATOM 0 HB2 LEU A 14 3.153 -13.213 -29.654 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.210 -12.657 -30.937 1.00 41.33 H new ATOM 0 HG LEU A 14 2.580 -10.956 -30.467 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.539 -10.684 -32.683 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.232 -11.221 -32.810 1.00 51.12 H new ATOM 0 HD13 LEU A 14 1.908 -12.384 -33.060 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.162 -11.343 -30.744 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.477 -13.069 -31.045 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.850 -12.360 -29.456 1.00 11.13 H new ATOM 31 N LYS A 15 4.962 -15.097 -32.555 1.00 1.33 N ATOM 32 CA LYS A 15 6.189 -15.876 -32.664 1.00 64.40 C ATOM 33 C LYS A 15 7.362 -15.140 -32.023 1.00 61.14 C ATOM 34 O LYS A 15 7.192 -14.065 -31.449 1.00 41.43 O ATOM 35 CB LYS A 15 6.501 -16.172 -34.133 1.00 20.11 C ATOM 36 CG LYS A 15 5.290 -16.614 -34.935 1.00 42.40 C ATOM 37 CD LYS A 15 4.603 -17.808 -34.295 1.00 32.14 C ATOM 38 CE LYS A 15 5.532 -19.011 -34.219 1.00 34.20 C ATOM 39 NZ LYS A 15 6.062 -19.217 -32.844 1.00 24.40 N ATOM 0 H LYS A 15 4.758 -14.516 -33.368 1.00 1.33 H new ATOM 0 HA LYS A 15 6.040 -16.816 -32.133 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.925 -15.279 -34.593 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.264 -16.949 -34.184 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.584 -15.787 -35.016 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.598 -16.870 -35.949 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.268 -17.542 -33.293 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.714 -18.069 -34.870 1.00 32.14 H new ATOM 0 HE2 LYS A 15 4.996 -19.904 -34.539 1.00 34.20 H new ATOM 0 HE3 LYS A 15 6.363 -18.873 -34.911 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 6.272 -20.225 -32.700 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 6.932 -18.661 -32.720 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 5.353 -18.909 -32.149 1.00 24.40 H new ATOM 53 N ALA A 16 8.551 -15.725 -32.127 1.00 11.23 N ATOM 54 CA ALA A 16 9.750 -15.122 -31.560 1.00 35.12 C ATOM 55 C ALA A 16 10.802 -14.876 -32.636 1.00 51.43 C ATOM 56 O ALA A 16 11.384 -15.819 -33.175 1.00 20.24 O ATOM 57 CB ALA A 16 10.316 -16.006 -30.459 1.00 5.14 C ATOM 0 H ALA A 16 8.709 -16.616 -32.599 1.00 11.23 H new ATOM 0 HA ALA A 16 9.474 -14.159 -31.131 1.00 35.12 H new ATOM 0 HB1 ALA A 16 11.211 -15.543 -30.045 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.572 -16.127 -29.671 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.570 -16.983 -30.871 1.00 5.14 H new ATOM 63 N CYS A 17 11.039 -13.606 -32.947 1.00 62.20 N ATOM 64 CA CYS A 17 12.020 -13.237 -33.960 1.00 74.52 C ATOM 65 C CYS A 17 13.358 -13.919 -33.697 1.00 62.20 C ATOM 66 O CYS A 17 13.742 -14.131 -32.545 1.00 40.35 O ATOM 67 CB CYS A 17 12.206 -11.719 -33.992 1.00 41.25 C ATOM 68 SG CYS A 17 12.866 -11.088 -35.552 1.00 12.21 S ATOM 0 H CYS A 17 10.565 -12.815 -32.512 1.00 62.20 H new ATOM 0 HA CYS A 17 11.647 -13.571 -34.928 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.245 -11.242 -33.797 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.876 -11.429 -33.183 1.00 41.25 H new ATOM 0 HG CYS A 17 12.240 -11.646 -36.545 1.00 12.21 H new ATOM 74 N ILE A 18 14.063 -14.264 -34.769 1.00 63.34 N ATOM 75 CA ILE A 18 15.357 -14.923 -34.653 1.00 40.43 C ATOM 76 C ILE A 18 16.469 -13.911 -34.399 1.00 70.44 C ATOM 77 O ILE A 18 17.645 -14.270 -34.320 1.00 15.35 O ATOM 78 CB ILE A 18 15.694 -15.731 -35.920 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.747 -14.808 -37.140 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.671 -16.837 -36.129 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.066 -15.531 -38.430 1.00 72.43 C ATOM 0 H ILE A 18 13.759 -14.098 -35.728 1.00 63.34 H new ATOM 0 HA ILE A 18 15.288 -15.604 -33.805 1.00 40.43 H new ATOM 0 HB ILE A 18 16.675 -16.189 -35.792 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.788 -14.301 -37.244 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.498 -14.037 -36.970 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.922 -17.400 -37.028 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.678 -17.506 -35.269 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.679 -16.399 -36.240 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.087 -14.816 -39.252 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.039 -16.015 -38.345 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.302 -16.284 -38.624 1.00 72.43 H new ATOM 93 N ARG A 19 16.090 -12.643 -34.270 1.00 35.11 N ATOM 94 CA ARG A 19 17.055 -11.578 -34.024 1.00 51.21 C ATOM 95 C ARG A 19 17.201 -11.312 -32.529 1.00 31.31 C ATOM 96 O ARG A 19 18.294 -11.428 -31.972 1.00 23.30 O ATOM 97 CB ARG A 19 16.626 -10.297 -34.742 1.00 13.22 C ATOM 98 CG ARG A 19 16.493 -10.457 -36.248 1.00 53.33 C ATOM 99 CD ARG A 19 16.905 -9.191 -36.981 1.00 14.43 C ATOM 100 NE ARG A 19 18.334 -9.173 -37.285 1.00 15.31 N ATOM 101 CZ ARG A 19 18.907 -8.269 -38.071 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.177 -7.314 -38.630 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.214 -8.320 -38.299 1.00 0.44 N ATOM 0 H ARG A 19 15.122 -12.329 -34.332 1.00 35.11 H new ATOM 0 HA ARG A 19 18.021 -11.899 -34.414 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.671 -9.965 -34.335 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.352 -9.512 -34.531 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.111 -11.290 -36.582 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.462 -10.705 -36.499 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.337 -9.108 -37.907 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.653 -8.322 -36.373 1.00 14.43 H new ATOM 0 HE ARG A 19 18.924 -9.895 -36.871 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.173 -7.272 -38.457 1.00 25.50 H new ATOM 0 HH12 ARG A 19 18.620 -6.621 -39.233 1.00 25.50 H new ATOM 0 HH21 ARG A 19 20.778 -9.054 -37.870 1.00 0.44 H new ATOM 0 HH22 ARG A 19 20.654 -7.625 -38.903 1.00 0.44 H new ATOM 117 N CYS A 20 16.095 -10.954 -31.887 1.00 40.24 N ATOM 118 CA CYS A 20 16.100 -10.670 -30.456 1.00 64.12 C ATOM 119 C CYS A 20 14.860 -11.248 -29.782 1.00 61.01 C ATOM 120 O CYS A 20 14.436 -10.775 -28.729 1.00 15.34 O ATOM 121 CB CYS A 20 16.169 -9.161 -30.215 1.00 44.34 C ATOM 122 SG CYS A 20 14.994 -8.202 -31.199 1.00 71.43 S ATOM 0 H CYS A 20 15.184 -10.853 -32.334 1.00 40.24 H new ATOM 0 HA CYS A 20 16.981 -11.141 -30.020 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.988 -8.964 -29.158 1.00 44.34 H new ATOM 0 HB3 CYS A 20 17.179 -8.815 -30.435 1.00 44.34 H new ATOM 0 HG CYS A 20 15.127 -6.938 -30.924 1.00 71.43 H new ATOM 128 N ASN A 21 14.283 -12.275 -30.398 1.00 52.45 N ATOM 129 CA ASN A 21 13.089 -12.917 -29.859 1.00 43.11 C ATOM 130 C ASN A 21 12.000 -11.888 -29.574 1.00 25.21 C ATOM 131 O ASN A 21 11.729 -11.558 -28.419 1.00 11.14 O ATOM 132 CB ASN A 21 13.432 -13.682 -28.579 1.00 25.00 C ATOM 133 CG ASN A 21 12.506 -14.860 -28.345 1.00 63.52 C ATOM 134 OD1 ASN A 21 11.375 -14.694 -27.888 1.00 52.22 O ATOM 135 ND2 ASN A 21 12.983 -16.059 -28.660 1.00 70.13 N ATOM 0 H ASN A 21 14.623 -12.680 -31.270 1.00 52.45 H new ATOM 0 HA ASN A 21 12.714 -13.618 -30.605 1.00 43.11 H new ATOM 0 HB2 ASN A 21 14.461 -14.038 -28.636 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.376 -13.004 -27.727 1.00 25.00 H new ATOM 0 HD21 ASN A 21 12.406 -16.889 -28.526 1.00 70.13 H new ATOM 0 HD22 ASN A 21 13.927 -16.150 -29.036 1.00 70.13 H new ATOM 142 N SER A 22 11.377 -11.384 -30.635 1.00 72.44 N ATOM 143 CA SER A 22 10.318 -10.390 -30.500 1.00 71.51 C ATOM 144 C SER A 22 8.984 -10.950 -30.980 1.00 60.42 C ATOM 145 O SER A 22 8.923 -11.931 -31.720 1.00 13.13 O ATOM 146 CB SER A 22 10.671 -9.128 -31.291 1.00 40.32 C ATOM 147 OG SER A 22 11.123 -8.097 -30.433 1.00 55.02 O ATOM 0 H SER A 22 11.587 -11.648 -31.598 1.00 72.44 H new ATOM 0 HA SER A 22 10.225 -10.134 -29.445 1.00 71.51 H new ATOM 0 HB2 SER A 22 11.443 -9.359 -32.024 1.00 40.32 H new ATOM 0 HB3 SER A 22 9.797 -8.787 -31.845 1.00 40.32 H new ATOM 0 HG SER A 22 11.874 -7.628 -30.853 1.00 55.02 H new ATOM 153 N PRO A 23 7.886 -10.311 -30.549 1.00 72.43 N ATOM 154 CA PRO A 23 6.530 -10.726 -30.922 1.00 15.11 C ATOM 155 C PRO A 23 6.226 -10.460 -32.393 1.00 53.44 C ATOM 156 O PRO A 23 6.094 -9.311 -32.811 1.00 32.33 O ATOM 157 CB PRO A 23 5.636 -9.864 -30.027 1.00 14.23 C ATOM 158 CG PRO A 23 6.457 -8.660 -29.719 1.00 55.40 C ATOM 159 CD PRO A 23 7.883 -9.133 -29.665 1.00 62.45 C ATOM 0 HA PRO A 23 6.381 -11.798 -30.790 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.711 -9.593 -30.535 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.356 -10.396 -29.118 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.329 -7.894 -30.484 1.00 55.40 H new ATOM 0 HG3 PRO A 23 6.157 -8.216 -28.770 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.574 -8.366 -30.015 1.00 62.45 H new ATOM 0 HD3 PRO A 23 8.182 -9.392 -28.649 1.00 62.45 H new ATOM 167 N ALA A 24 6.117 -11.531 -33.172 1.00 62.21 N ATOM 168 CA ALA A 24 5.826 -11.413 -34.595 1.00 41.21 C ATOM 169 C ALA A 24 4.437 -11.954 -34.918 1.00 65.22 C ATOM 170 O ALA A 24 4.100 -13.083 -34.564 1.00 50.24 O ATOM 171 CB ALA A 24 6.881 -12.144 -35.412 1.00 33.23 C ATOM 0 H ALA A 24 6.226 -12.490 -32.842 1.00 62.21 H new ATOM 0 HA ALA A 24 5.846 -10.355 -34.858 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.651 -12.047 -36.473 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.861 -11.710 -35.212 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.888 -13.199 -35.137 1.00 33.23 H new ATOM 177 N LYS A 25 3.633 -11.139 -35.593 1.00 1.21 N ATOM 178 CA LYS A 25 2.279 -11.534 -35.966 1.00 31.24 C ATOM 179 C LYS A 25 2.296 -12.811 -36.799 1.00 23.15 C ATOM 180 O LYS A 25 2.718 -12.804 -37.956 1.00 34.45 O ATOM 181 CB LYS A 25 1.595 -10.411 -36.748 1.00 11.43 C ATOM 182 CG LYS A 25 0.243 -10.802 -37.316 1.00 64.31 C ATOM 183 CD LYS A 25 -0.698 -11.297 -36.229 1.00 22.54 C ATOM 184 CE LYS A 25 -0.972 -10.216 -35.195 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.852 -10.708 -34.099 1.00 72.30 N ATOM 0 H LYS A 25 3.896 -10.200 -35.893 1.00 1.21 H new ATOM 0 HA LYS A 25 1.718 -11.725 -35.051 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.469 -9.548 -36.094 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.246 -10.099 -37.564 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.202 -9.945 -37.821 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.375 -11.581 -38.067 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.637 -11.619 -36.678 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.264 -12.169 -35.739 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.028 -9.868 -34.775 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -1.440 -9.360 -35.680 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.015 -9.942 -33.415 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.762 -11.017 -34.497 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.394 -11.509 -33.619 1.00 72.30 H new ATOM 199 N TYR A 26 1.831 -13.906 -36.205 1.00 14.54 N ATOM 200 CA TYR A 26 1.794 -15.190 -36.893 1.00 5.43 C ATOM 201 C TYR A 26 0.579 -15.282 -37.811 1.00 41.45 C ATOM 202 O TYR A 26 -0.549 -15.016 -37.394 1.00 13.24 O ATOM 203 CB TYR A 26 1.767 -16.335 -35.878 1.00 74.34 C ATOM 204 CG TYR A 26 1.485 -17.686 -36.496 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.107 -18.076 -37.676 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.595 -18.572 -35.901 1.00 43.44 C ATOM 207 CE1 TYR A 26 1.852 -19.308 -38.245 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.335 -19.807 -36.463 1.00 11.23 C ATOM 209 CZ TYR A 26 0.964 -20.170 -37.634 1.00 31.42 C ATOM 210 OH TYR A 26 0.707 -21.399 -38.197 1.00 2.15 O ATOM 0 H TYR A 26 1.475 -13.929 -35.249 1.00 14.54 H new ATOM 0 HA TYR A 26 2.694 -15.273 -37.502 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.726 -16.374 -35.362 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.008 -16.124 -35.125 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.802 -17.404 -38.157 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.098 -18.291 -34.984 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.344 -19.595 -39.162 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.358 -20.485 -35.987 1.00 11.23 H new ATOM 0 HH TYR A 26 0.061 -21.884 -37.643 1.00 2.15 H new ATOM 220 N ASP A 27 0.817 -15.660 -39.062 1.00 73.02 N ATOM 221 CA ASP A 27 -0.256 -15.789 -40.040 1.00 4.15 C ATOM 222 C ASP A 27 -0.339 -17.216 -40.572 1.00 35.32 C ATOM 223 O ASP A 27 0.394 -17.591 -41.487 1.00 41.34 O ATOM 224 CB ASP A 27 -0.041 -14.812 -41.196 1.00 31.34 C ATOM 225 CG ASP A 27 -1.151 -13.784 -41.300 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.317 -14.140 -41.029 1.00 24.34 O ATOM 227 OD2 ASP A 27 -0.853 -12.623 -41.652 1.00 1.34 O ATOM 0 H ASP A 27 1.745 -15.883 -39.423 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.197 -15.551 -39.544 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.912 -14.301 -41.063 1.00 31.34 H new ATOM 0 HB3 ASP A 27 0.023 -15.369 -42.131 1.00 31.34 H new ATOM 232 N CYS A 28 -1.235 -18.007 -39.992 1.00 72.43 N ATOM 233 CA CYS A 28 -1.412 -19.394 -40.407 1.00 42.21 C ATOM 234 C CYS A 28 -1.776 -19.477 -41.885 1.00 42.24 C ATOM 235 O CYS A 28 -1.584 -20.512 -42.525 1.00 13.44 O ATOM 236 CB CYS A 28 -2.496 -20.066 -39.563 1.00 63.42 C ATOM 237 SG CYS A 28 -4.132 -19.314 -39.730 1.00 43.22 S ATOM 0 H CYS A 28 -1.850 -17.712 -39.234 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.468 -19.917 -40.255 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.561 -21.117 -39.844 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -2.198 -20.034 -38.515 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.981 -19.952 -38.981 1.00 43.22 H new ATOM 243 N TYR A 29 -2.302 -18.383 -42.422 1.00 21.53 N ATOM 244 CA TYR A 29 -2.697 -18.333 -43.825 1.00 33.20 C ATOM 245 C TYR A 29 -1.560 -18.799 -44.728 1.00 53.22 C ATOM 246 O TYR A 29 -1.740 -19.681 -45.569 1.00 74.22 O ATOM 247 CB TYR A 29 -3.118 -16.913 -44.208 1.00 74.22 C ATOM 248 CG TYR A 29 -4.513 -16.830 -44.786 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.626 -16.746 -43.957 1.00 41.51 C ATOM 250 CD2 TYR A 29 -4.718 -16.834 -46.159 1.00 34.34 C ATOM 251 CE1 TYR A 29 -6.902 -16.671 -44.481 1.00 70.24 C ATOM 252 CE2 TYR A 29 -5.990 -16.758 -46.693 1.00 1.15 C ATOM 253 CZ TYR A 29 -7.078 -16.677 -45.849 1.00 14.31 C ATOM 254 OH TYR A 29 -8.348 -16.600 -46.375 1.00 20.23 O ATOM 0 H TYR A 29 -2.465 -17.518 -41.907 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.544 -19.005 -43.962 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.061 -16.276 -43.326 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.409 -16.516 -44.934 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.491 -16.739 -42.886 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -3.868 -16.898 -46.822 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -7.757 -16.608 -43.824 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -6.131 -16.762 -47.764 1.00 1.15 H new ATOM 0 HH TYR A 29 -8.298 -16.615 -47.354 1.00 20.23 H new ATOM 264 N LEU A 30 -0.387 -18.202 -44.548 1.00 4.24 N ATOM 265 CA LEU A 30 0.783 -18.556 -45.345 1.00 14.30 C ATOM 266 C LEU A 30 1.932 -19.013 -44.453 1.00 30.32 C ATOM 267 O LEU A 30 3.081 -19.070 -44.887 1.00 44.31 O ATOM 268 CB LEU A 30 1.225 -17.362 -46.193 1.00 14.34 C ATOM 269 CG LEU A 30 0.148 -16.731 -47.076 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.752 -15.660 -47.971 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.548 -17.795 -47.913 1.00 31.10 C ATOM 0 H LEU A 30 -0.221 -17.470 -43.857 1.00 4.24 H new ATOM 0 HA LEU A 30 0.509 -19.381 -46.003 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.616 -16.593 -45.526 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.049 -17.680 -46.831 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.594 -16.262 -46.430 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.029 -15.222 -48.592 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.204 -14.883 -47.354 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.515 -16.106 -48.609 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.311 -17.327 -48.535 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.183 -18.293 -48.549 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.015 -18.528 -47.255 1.00 31.10 H new ATOM 283 N GLN A 31 1.611 -19.340 -43.204 1.00 30.13 N ATOM 284 CA GLN A 31 2.618 -19.795 -42.252 1.00 62.14 C ATOM 285 C GLN A 31 3.799 -18.832 -42.209 1.00 23.35 C ATOM 286 O GLN A 31 4.955 -19.248 -42.298 1.00 45.25 O ATOM 287 CB GLN A 31 3.101 -21.198 -42.619 1.00 64.41 C ATOM 288 CG GLN A 31 2.101 -22.293 -42.284 1.00 15.13 C ATOM 289 CD GLN A 31 1.146 -22.582 -43.425 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.540 -22.592 -44.592 1.00 1.42 O ATOM 291 NE2 GLN A 31 -0.117 -22.819 -43.094 1.00 32.40 N ATOM 0 H GLN A 31 0.663 -19.298 -42.829 1.00 30.13 H new ATOM 0 HA GLN A 31 2.160 -19.824 -41.263 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.319 -21.231 -43.687 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.036 -21.399 -42.097 1.00 64.41 H new ATOM 0 HG2 GLN A 31 2.640 -23.205 -42.027 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.530 -22.001 -41.403 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.399 -22.801 -42.114 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.805 -23.020 -43.820 1.00 32.40 H new ATOM 300 N ARG A 32 3.502 -17.543 -42.069 1.00 62.41 N ATOM 301 CA ARG A 32 4.541 -16.522 -42.015 1.00 24.12 C ATOM 302 C ARG A 32 4.367 -15.635 -40.786 1.00 22.40 C ATOM 303 O ARG A 32 3.255 -15.451 -40.293 1.00 34.44 O ATOM 304 CB ARG A 32 4.510 -15.666 -43.284 1.00 34.23 C ATOM 305 CG ARG A 32 3.368 -14.665 -43.314 1.00 2.22 C ATOM 306 CD ARG A 32 2.970 -14.317 -44.741 1.00 13.30 C ATOM 307 NE ARG A 32 3.846 -13.304 -45.321 1.00 43.31 N ATOM 308 CZ ARG A 32 3.520 -12.569 -46.379 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.343 -12.734 -46.967 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.371 -11.666 -46.850 1.00 70.13 N ATOM 0 H ARG A 32 2.551 -17.182 -41.991 1.00 62.41 H new ATOM 0 HA ARG A 32 5.506 -17.024 -41.946 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.455 -15.130 -43.374 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.431 -16.321 -44.152 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.508 -15.076 -42.785 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.663 -13.758 -42.786 1.00 2.22 H new ATOM 0 HD2 ARG A 32 3.000 -15.217 -45.355 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.941 -13.957 -44.753 1.00 13.30 H new ATOM 0 HE ARG A 32 4.758 -13.152 -44.891 1.00 43.31 H new ATOM 0 HH11 ARG A 32 1.686 -13.426 -46.607 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.095 -12.169 -47.779 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.277 -11.535 -46.400 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.119 -11.103 -47.662 1.00 70.13 H new ATOM 324 N ALA A 33 5.475 -15.089 -40.296 1.00 72.40 N ATOM 325 CA ALA A 33 5.446 -14.221 -39.126 1.00 21.14 C ATOM 326 C ALA A 33 6.024 -12.846 -39.447 1.00 52.21 C ATOM 327 O ALA A 33 7.019 -12.731 -40.162 1.00 45.10 O ATOM 328 CB ALA A 33 6.209 -14.860 -37.975 1.00 72.44 C ATOM 0 H ALA A 33 6.404 -15.233 -40.692 1.00 72.40 H new ATOM 0 HA ALA A 33 4.406 -14.089 -38.829 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.179 -14.200 -37.108 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.750 -15.815 -37.720 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.245 -15.023 -38.271 1.00 72.44 H new ATOM 334 N THR A 34 5.393 -11.805 -38.913 1.00 23.15 N ATOM 335 CA THR A 34 5.844 -10.438 -39.144 1.00 33.41 C ATOM 336 C THR A 34 6.278 -9.775 -37.842 1.00 5.30 C ATOM 337 O THR A 34 5.457 -9.524 -36.958 1.00 54.04 O ATOM 338 CB THR A 34 4.740 -9.586 -39.798 1.00 43.13 C ATOM 339 OG1 THR A 34 3.653 -10.423 -40.208 1.00 65.22 O ATOM 340 CG2 THR A 34 5.282 -8.826 -40.998 1.00 71.24 C ATOM 0 H THR A 34 4.568 -11.882 -38.318 1.00 23.15 H new ATOM 0 HA THR A 34 6.697 -10.496 -39.820 1.00 33.41 H new ATOM 0 HB THR A 34 4.385 -8.865 -39.062 1.00 43.13 H new ATOM 0 HG1 THR A 34 2.955 -9.873 -40.621 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.484 -8.232 -41.443 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.089 -8.168 -40.677 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.662 -9.533 -41.735 1.00 71.24 H new ATOM 348 N CYS A 35 7.571 -9.493 -37.731 1.00 73.14 N ATOM 349 CA CYS A 35 8.115 -8.857 -36.535 1.00 75.31 C ATOM 350 C CYS A 35 7.465 -7.497 -36.298 1.00 1.03 C ATOM 351 O CYS A 35 7.406 -6.660 -37.199 1.00 30.33 O ATOM 352 CB CYS A 35 9.630 -8.697 -36.662 1.00 1.31 C ATOM 353 SG CYS A 35 10.439 -8.109 -35.155 1.00 73.42 S ATOM 0 H CYS A 35 8.262 -9.694 -38.453 1.00 73.14 H new ATOM 0 HA CYS A 35 7.895 -9.498 -35.681 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.064 -9.657 -36.944 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.844 -8.000 -37.472 1.00 1.31 H new ATOM 0 HG CYS A 35 11.446 -8.881 -34.873 1.00 73.42 H new ATOM 359 N LYS A 36 6.976 -7.285 -35.082 1.00 32.33 N ATOM 360 CA LYS A 36 6.330 -6.028 -34.725 1.00 1.23 C ATOM 361 C LYS A 36 7.364 -4.930 -34.495 1.00 72.43 C ATOM 362 O LYS A 36 7.073 -3.746 -34.660 1.00 75.23 O ATOM 363 CB LYS A 36 5.475 -6.209 -33.468 1.00 33.23 C ATOM 364 CG LYS A 36 4.224 -7.038 -33.699 1.00 74.31 C ATOM 365 CD LYS A 36 3.201 -6.287 -34.533 1.00 42.52 C ATOM 366 CE LYS A 36 2.398 -7.230 -35.415 1.00 43.52 C ATOM 367 NZ LYS A 36 1.007 -7.411 -34.912 1.00 24.20 N ATOM 0 H LYS A 36 7.015 -7.968 -34.326 1.00 32.33 H new ATOM 0 HA LYS A 36 5.688 -5.730 -35.554 1.00 1.23 H new ATOM 0 HB2 LYS A 36 6.078 -6.684 -32.694 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.186 -5.228 -33.090 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.491 -7.968 -34.201 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.784 -7.308 -32.739 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.526 -5.739 -33.875 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.708 -5.549 -35.155 1.00 42.52 H new ATOM 0 HE2 LYS A 36 2.368 -6.839 -36.432 1.00 43.52 H new ATOM 0 HE3 LYS A 36 2.897 -8.198 -35.460 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 0.407 -7.780 -35.677 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.009 -8.084 -34.119 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 0.633 -6.496 -34.589 1.00 24.20 H new ATOM 381 N ARG A 37 8.573 -5.332 -34.116 1.00 23.51 N ATOM 382 CA ARG A 37 9.649 -4.383 -33.864 1.00 24.52 C ATOM 383 C ARG A 37 9.815 -3.424 -35.040 1.00 41.40 C ATOM 384 O ARG A 37 10.125 -3.842 -36.155 1.00 10.41 O ATOM 385 CB ARG A 37 10.963 -5.124 -33.609 1.00 54.40 C ATOM 386 CG ARG A 37 12.051 -4.249 -33.009 1.00 3.43 C ATOM 387 CD ARG A 37 12.644 -4.875 -31.757 1.00 15.42 C ATOM 388 NE ARG A 37 13.133 -3.867 -30.821 1.00 74.32 N ATOM 389 CZ ARG A 37 14.200 -3.108 -31.048 1.00 41.30 C ATOM 390 NH1 ARG A 37 14.885 -3.243 -32.176 1.00 71.50 N ATOM 391 NH2 ARG A 37 14.583 -2.213 -30.147 1.00 51.00 N ATOM 0 H ARG A 37 8.831 -6.309 -33.977 1.00 23.51 H new ATOM 0 HA ARG A 37 9.388 -3.804 -32.978 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.773 -5.963 -32.939 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.323 -5.542 -34.549 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.839 -4.090 -33.745 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.639 -3.269 -32.767 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.889 -5.489 -31.266 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.463 -5.538 -32.036 1.00 15.42 H new ATOM 0 HE ARG A 37 12.628 -3.738 -29.944 1.00 74.32 H new ATOM 0 HH11 ARG A 37 14.593 -3.930 -32.871 1.00 71.50 H new ATOM 0 HH12 ARG A 37 15.704 -2.660 -32.348 1.00 71.50 H new ATOM 0 HH21 ARG A 37 14.058 -2.107 -29.279 1.00 51.00 H new ATOM 0 HH22 ARG A 37 15.402 -1.631 -30.322 1.00 51.00 H new ATOM 405 N GLU A 38 9.606 -2.137 -34.780 1.00 11.22 N ATOM 406 CA GLU A 38 9.730 -1.119 -35.818 1.00 72.42 C ATOM 407 C GLU A 38 11.102 -1.187 -36.483 1.00 51.14 C ATOM 408 O GLU A 38 11.257 -0.821 -37.648 1.00 12.24 O ATOM 409 CB GLU A 38 9.505 0.273 -35.227 1.00 2.35 C ATOM 410 CG GLU A 38 8.045 0.587 -34.947 1.00 42.51 C ATOM 411 CD GLU A 38 7.818 2.043 -34.589 1.00 73.45 C ATOM 412 OE1 GLU A 38 8.079 2.416 -33.427 1.00 11.11 O ATOM 413 OE2 GLU A 38 7.382 2.810 -35.474 1.00 1.51 O ATOM 0 H GLU A 38 9.350 -1.775 -33.861 1.00 11.22 H new ATOM 0 HA GLU A 38 8.969 -1.311 -36.574 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.071 0.360 -34.300 1.00 2.35 H new ATOM 0 HB3 GLU A 38 9.903 1.019 -35.915 1.00 2.35 H new ATOM 0 HG2 GLU A 38 7.449 0.336 -35.824 1.00 42.51 H new ATOM 0 HG3 GLU A 38 7.692 -0.043 -34.130 1.00 42.51 H new ATOM 420 N GLY A 39 12.096 -1.654 -35.732 1.00 41.14 N ATOM 421 CA GLY A 39 13.441 -1.759 -36.265 1.00 53.24 C ATOM 422 C GLY A 39 13.588 -2.904 -37.248 1.00 45.11 C ATOM 423 O GLY A 39 14.512 -2.918 -38.061 1.00 31.14 O ATOM 0 H GLY A 39 11.993 -1.961 -34.765 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.707 -0.824 -36.759 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.144 -1.897 -35.444 1.00 53.24 H new ATOM 427 N CYS A 40 12.677 -3.867 -37.172 1.00 64.25 N ATOM 428 CA CYS A 40 12.710 -5.024 -38.060 1.00 15.44 C ATOM 429 C CYS A 40 11.597 -4.943 -39.100 1.00 64.11 C ATOM 430 O CYS A 40 11.833 -4.573 -40.249 1.00 5.04 O ATOM 431 CB CYS A 40 12.579 -6.316 -37.253 1.00 52.50 C ATOM 432 SG CYS A 40 14.133 -7.216 -37.041 1.00 3.34 S ATOM 0 H CYS A 40 11.906 -3.870 -36.504 1.00 64.25 H new ATOM 0 HA CYS A 40 13.668 -5.025 -38.580 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.173 -6.078 -36.270 1.00 52.50 H new ATOM 0 HB3 CYS A 40 11.858 -6.968 -37.746 1.00 52.50 H new ATOM 0 HG CYS A 40 14.036 -8.386 -37.599 1.00 3.34 H new ATOM 438 N GLY A 41 10.382 -5.295 -38.687 1.00 63.34 N ATOM 439 CA GLY A 41 9.251 -5.257 -39.595 1.00 1.13 C ATOM 440 C GLY A 41 9.545 -5.941 -40.916 1.00 72.40 C ATOM 441 O GLY A 41 9.553 -5.299 -41.967 1.00 30.33 O ATOM 0 H GLY A 41 10.162 -5.605 -37.741 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.394 -5.738 -39.123 1.00 1.13 H new ATOM 0 HA3 GLY A 41 8.973 -4.220 -39.780 1.00 1.13 H new ATOM 445 N PHE A 42 9.788 -7.246 -40.863 1.00 73.22 N ATOM 446 CA PHE A 42 10.087 -8.017 -42.066 1.00 70.21 C ATOM 447 C PHE A 42 9.284 -9.314 -42.093 1.00 50.02 C ATOM 448 O PHE A 42 9.016 -9.913 -41.051 1.00 63.35 O ATOM 449 CB PHE A 42 11.583 -8.328 -42.138 1.00 1.45 C ATOM 450 CG PHE A 42 12.056 -9.253 -41.055 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.052 -8.848 -39.729 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.506 -10.528 -41.360 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.488 -9.697 -38.729 1.00 1.23 C ATOM 454 CE2 PHE A 42 12.942 -11.382 -40.364 1.00 70.54 C ATOM 455 CZ PHE A 42 12.932 -10.966 -39.048 1.00 63.12 C ATOM 0 H PHE A 42 9.784 -7.792 -40.002 1.00 73.22 H new ATOM 0 HA PHE A 42 9.805 -7.418 -42.932 1.00 70.21 H new ATOM 0 HB2 PHE A 42 11.807 -8.772 -43.108 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.143 -7.395 -42.078 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.704 -7.858 -39.474 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.516 -10.858 -42.388 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.482 -9.369 -37.700 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.290 -12.373 -40.615 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.271 -11.632 -38.268 1.00 63.12 H new ATOM 465 N ASP A 43 8.902 -9.741 -43.291 1.00 10.15 N ATOM 466 CA ASP A 43 8.130 -10.967 -43.456 1.00 22.42 C ATOM 467 C ASP A 43 9.052 -12.175 -43.594 1.00 12.33 C ATOM 468 O ASP A 43 10.099 -12.100 -44.237 1.00 53.25 O ATOM 469 CB ASP A 43 7.220 -10.862 -44.680 1.00 53.24 C ATOM 470 CG ASP A 43 7.951 -11.169 -45.973 1.00 30.14 C ATOM 471 OD1 ASP A 43 8.787 -10.341 -46.392 1.00 33.01 O ATOM 472 OD2 ASP A 43 7.686 -12.236 -46.565 1.00 54.03 O ATOM 0 H ASP A 43 9.114 -9.256 -44.163 1.00 10.15 H new ATOM 0 HA ASP A 43 7.514 -11.102 -42.567 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.383 -11.551 -44.567 1.00 53.24 H new ATOM 0 HB3 ASP A 43 6.801 -9.857 -44.733 1.00 53.24 H new ATOM 477 N TYR A 44 8.656 -13.288 -42.987 1.00 2.32 N ATOM 478 CA TYR A 44 9.448 -14.511 -43.038 1.00 44.10 C ATOM 479 C TYR A 44 8.604 -15.723 -42.658 1.00 75.24 C ATOM 480 O TYR A 44 7.580 -15.595 -41.985 1.00 34.10 O ATOM 481 CB TYR A 44 10.655 -14.403 -42.104 1.00 33.51 C ATOM 482 CG TYR A 44 10.289 -14.039 -40.683 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.038 -12.719 -40.326 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.197 -15.013 -39.697 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.705 -12.382 -39.029 1.00 42.45 C ATOM 486 CE2 TYR A 44 9.862 -14.685 -38.398 1.00 41.44 C ATOM 487 CZ TYR A 44 9.617 -13.367 -38.068 1.00 43.31 C ATOM 488 OH TYR A 44 9.286 -13.036 -36.775 1.00 24.35 O ATOM 0 H TYR A 44 7.790 -13.369 -42.453 1.00 2.32 H new ATOM 0 HA TYR A 44 9.800 -14.642 -44.061 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.188 -15.354 -42.101 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.342 -13.654 -42.497 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.105 -11.944 -41.076 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.391 -16.045 -39.951 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.514 -11.351 -38.768 1.00 42.45 H new ATOM 0 HE2 TYR A 44 9.792 -15.455 -37.644 1.00 41.44 H new ATOM 0 HH TYR A 44 9.266 -13.847 -36.225 1.00 24.35 H new ATOM 498 N CYS A 45 9.040 -16.899 -43.093 1.00 24.21 N ATOM 499 CA CYS A 45 8.326 -18.137 -42.798 1.00 33.24 C ATOM 500 C CYS A 45 8.511 -18.538 -41.339 1.00 42.22 C ATOM 501 O CYS A 45 9.633 -18.747 -40.878 1.00 42.24 O ATOM 502 CB CYS A 45 8.812 -19.262 -43.714 1.00 65.31 C ATOM 503 SG CYS A 45 7.490 -20.321 -44.347 1.00 72.22 S ATOM 0 H CYS A 45 9.885 -17.022 -43.651 1.00 24.21 H new ATOM 0 HA CYS A 45 7.265 -17.965 -42.977 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.347 -18.824 -44.557 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.526 -19.878 -43.168 1.00 65.31 H new ATOM 0 HG CYS A 45 6.392 -20.082 -43.694 1.00 72.22 H new ATOM 509 N THR A 46 7.401 -18.642 -40.614 1.00 45.13 N ATOM 510 CA THR A 46 7.440 -19.016 -39.206 1.00 53.23 C ATOM 511 C THR A 46 7.803 -20.487 -39.037 1.00 75.43 C ATOM 512 O THR A 46 8.079 -20.946 -37.928 1.00 12.30 O ATOM 513 CB THR A 46 6.090 -18.748 -38.515 1.00 33.02 C ATOM 514 OG1 THR A 46 6.127 -19.223 -37.165 1.00 50.32 O ATOM 515 CG2 THR A 46 4.955 -19.429 -39.266 1.00 60.34 C ATOM 0 H THR A 46 6.464 -18.472 -40.979 1.00 45.13 H new ATOM 0 HA THR A 46 8.207 -18.400 -38.737 1.00 53.23 H new ATOM 0 HB THR A 46 5.913 -17.672 -38.516 1.00 33.02 H new ATOM 0 HG1 THR A 46 6.777 -19.952 -37.093 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.011 -19.226 -38.760 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.911 -19.045 -40.285 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.129 -20.505 -39.291 1.00 60.34 H new ATOM 523 N LYS A 47 7.799 -21.223 -40.143 1.00 73.01 N ATOM 524 CA LYS A 47 8.129 -22.643 -40.118 1.00 3.20 C ATOM 525 C LYS A 47 9.633 -22.850 -39.971 1.00 40.13 C ATOM 526 O LYS A 47 10.105 -23.326 -38.937 1.00 32.23 O ATOM 527 CB LYS A 47 7.633 -23.325 -41.395 1.00 12.33 C ATOM 528 CG LYS A 47 6.206 -22.957 -41.767 1.00 54.30 C ATOM 529 CD LYS A 47 5.214 -23.457 -40.731 1.00 42.31 C ATOM 530 CE LYS A 47 4.672 -24.830 -41.097 1.00 5.03 C ATOM 531 NZ LYS A 47 5.453 -25.923 -40.454 1.00 41.35 N ATOM 0 H LYS A 47 7.571 -20.859 -41.068 1.00 73.01 H new ATOM 0 HA LYS A 47 7.632 -23.090 -39.257 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.295 -23.059 -42.219 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.700 -24.406 -41.269 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.121 -21.874 -41.861 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.962 -23.381 -42.741 1.00 54.30 H new ATOM 0 HD2 LYS A 47 5.698 -23.504 -39.755 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.389 -22.750 -40.644 1.00 42.31 H new ATOM 0 HE2 LYS A 47 3.628 -24.902 -40.792 1.00 5.03 H new ATOM 0 HE3 LYS A 47 4.697 -24.954 -42.180 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 5.705 -26.636 -41.168 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 6.321 -25.530 -40.036 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 4.880 -26.367 -39.708 1.00 41.35 H new ATOM 545 N CYS A 48 10.380 -22.488 -41.008 1.00 22.31 N ATOM 546 CA CYS A 48 11.831 -22.633 -40.993 1.00 44.21 C ATOM 547 C CYS A 48 12.494 -21.407 -40.372 1.00 62.21 C ATOM 548 O CYS A 48 13.705 -21.387 -40.155 1.00 41.41 O ATOM 549 CB CYS A 48 12.358 -22.848 -42.413 1.00 21.14 C ATOM 550 SG CYS A 48 11.974 -21.499 -43.555 1.00 44.03 S ATOM 0 H CYS A 48 10.005 -22.092 -41.870 1.00 22.31 H new ATOM 0 HA CYS A 48 12.078 -23.504 -40.386 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.439 -22.978 -42.372 1.00 21.14 H new ATOM 0 HB3 CYS A 48 11.940 -23.774 -42.808 1.00 21.14 H new ATOM 0 HG CYS A 48 12.463 -21.772 -44.728 1.00 44.03 H new ATOM 556 N LEU A 49 11.692 -20.387 -40.091 1.00 50.22 N ATOM 557 CA LEU A 49 12.200 -19.155 -39.497 1.00 13.21 C ATOM 558 C LEU A 49 13.290 -18.540 -40.368 1.00 25.14 C ATOM 559 O LEU A 49 14.376 -18.215 -39.885 1.00 12.53 O ATOM 560 CB LEU A 49 12.747 -19.430 -38.095 1.00 40.10 C ATOM 561 CG LEU A 49 11.709 -19.777 -37.027 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.377 -19.955 -35.672 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.634 -18.704 -36.957 1.00 44.23 C ATOM 0 H LEU A 49 10.687 -20.388 -40.265 1.00 50.22 H new ATOM 0 HA LEU A 49 11.374 -18.447 -39.426 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.461 -20.251 -38.160 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.301 -18.551 -37.764 1.00 40.10 H new ATOM 0 HG LEU A 49 11.234 -20.719 -37.302 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.623 -20.201 -34.924 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.108 -20.761 -35.730 1.00 14.02 H new ATOM 0 HD13 LEU A 49 12.879 -19.030 -35.390 1.00 14.02 H new ATOM 0 HD21 LEU A 49 9.905 -18.969 -36.191 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.091 -17.747 -36.707 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.134 -18.626 -37.923 1.00 44.23 H new ATOM 575 N CYS A 50 12.994 -18.380 -41.653 1.00 33.02 N ATOM 576 CA CYS A 50 13.949 -17.802 -42.592 1.00 23.04 C ATOM 577 C CYS A 50 13.232 -16.974 -43.654 1.00 52.34 C ATOM 578 O CYS A 50 12.012 -16.828 -43.623 1.00 11.33 O ATOM 579 CB CYS A 50 14.773 -18.904 -43.257 1.00 4.21 C ATOM 580 SG CYS A 50 15.833 -19.824 -42.118 1.00 43.42 S ATOM 0 H CYS A 50 12.100 -18.642 -42.069 1.00 33.02 H new ATOM 0 HA CYS A 50 14.618 -17.146 -42.035 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.096 -19.602 -43.750 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.394 -18.459 -44.035 1.00 4.21 H new ATOM 0 HG CYS A 50 15.095 -20.473 -41.267 1.00 43.42 H new ATOM 586 N ASN A 51 14.002 -16.431 -44.592 1.00 4.31 N ATOM 587 CA ASN A 51 13.442 -15.615 -45.664 1.00 50.42 C ATOM 588 C ASN A 51 12.293 -16.342 -46.356 1.00 63.31 C ATOM 589 O ASN A 51 12.455 -17.464 -46.837 1.00 45.33 O ATOM 590 CB ASN A 51 14.525 -15.261 -46.683 1.00 31.11 C ATOM 591 CG ASN A 51 15.565 -14.311 -46.117 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.427 -13.092 -46.215 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.612 -14.869 -45.520 1.00 73.32 N ATOM 0 H ASN A 51 15.015 -16.541 -44.631 1.00 4.31 H new ATOM 0 HA ASN A 51 13.055 -14.696 -45.224 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.016 -16.174 -47.019 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.061 -14.807 -47.559 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.343 -14.282 -45.119 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.685 -15.885 -45.462 1.00 73.32 H new ATOM 600 N TYR A 52 11.135 -15.693 -46.405 1.00 10.21 N ATOM 601 CA TYR A 52 9.958 -16.278 -47.038 1.00 3.30 C ATOM 602 C TYR A 52 10.283 -16.764 -48.448 1.00 11.34 C ATOM 603 O TYR A 52 11.230 -16.292 -49.078 1.00 43.52 O ATOM 604 CB TYR A 52 8.820 -15.258 -47.088 1.00 62.00 C ATOM 605 CG TYR A 52 7.475 -15.866 -47.415 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.675 -16.409 -46.419 1.00 40.52 C ATOM 607 CD2 TYR A 52 7.004 -15.897 -48.722 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.446 -16.966 -46.712 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.776 -16.452 -49.026 1.00 43.41 C ATOM 610 CZ TYR A 52 5.000 -16.985 -48.018 1.00 10.14 C ATOM 611 OH TYR A 52 3.777 -17.538 -48.316 1.00 44.14 O ATOM 0 H TYR A 52 10.986 -14.763 -46.015 1.00 10.21 H new ATOM 0 HA TYR A 52 9.643 -17.134 -46.441 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.756 -14.751 -46.125 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.057 -14.499 -47.833 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.020 -16.396 -45.396 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.608 -15.480 -49.514 1.00 45.43 H new ATOM 0 HE1 TYR A 52 4.837 -17.384 -45.924 1.00 40.11 H new ATOM 0 HE2 TYR A 52 5.426 -16.468 -50.047 1.00 43.41 H new ATOM 0 HH TYR A 52 3.712 -18.427 -47.910 1.00 44.14 H new ATOM 621 N HIS A 53 9.489 -17.712 -48.937 1.00 4.35 N ATOM 622 CA HIS A 53 9.690 -18.262 -50.273 1.00 64.30 C ATOM 623 C HIS A 53 9.775 -17.149 -51.312 1.00 15.24 C ATOM 624 O HIS A 53 10.825 -16.925 -51.914 1.00 43.01 O ATOM 625 CB HIS A 53 8.554 -19.222 -50.628 1.00 71.52 C ATOM 626 CG HIS A 53 8.441 -20.389 -49.696 1.00 51.52 C ATOM 627 ND1 HIS A 53 8.839 -21.665 -50.035 1.00 23.32 N ATOM 628 CD2 HIS A 53 7.975 -20.467 -48.428 1.00 32.41 C ATOM 629 CE1 HIS A 53 8.620 -22.477 -49.017 1.00 25.11 C ATOM 630 NE2 HIS A 53 8.096 -21.775 -48.029 1.00 3.24 N ATOM 0 H HIS A 53 8.702 -18.115 -48.429 1.00 4.35 H new ATOM 0 HA HIS A 53 10.633 -18.809 -50.276 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.612 -18.673 -50.626 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.705 -19.591 -51.642 1.00 71.52 H new ATOM 0 HD2 HIS A 53 7.581 -19.652 -47.839 1.00 32.41 H new ATOM 0 HE1 HIS A 53 8.833 -23.536 -48.996 1.00 25.11 H new ATOM 0 HE2 HIS A 53 7.825 -22.144 -47.118 1.00 3.24 H new ATOM 638 N THR A 54 8.662 -16.453 -51.520 1.00 13.33 N ATOM 639 CA THR A 54 8.609 -15.365 -52.488 1.00 44.32 C ATOM 640 C THR A 54 9.776 -14.403 -52.297 1.00 72.52 C ATOM 641 O THR A 54 10.442 -14.020 -53.259 1.00 50.04 O ATOM 642 CB THR A 54 7.289 -14.579 -52.379 1.00 14.14 C ATOM 643 OG1 THR A 54 7.225 -13.900 -51.120 1.00 5.42 O ATOM 644 CG2 THR A 54 6.093 -15.509 -52.520 1.00 10.02 C ATOM 0 H THR A 54 7.784 -16.624 -51.030 1.00 13.33 H new ATOM 0 HA THR A 54 8.672 -15.819 -53.477 1.00 44.32 H new ATOM 0 HB THR A 54 7.259 -13.848 -53.187 1.00 14.14 H new ATOM 0 HG1 THR A 54 6.711 -14.439 -50.483 1.00 5.42 H new ATOM 0 HG21 THR A 54 5.172 -14.932 -52.440 1.00 10.02 H new ATOM 0 HG22 THR A 54 6.128 -16.003 -53.491 1.00 10.02 H new ATOM 0 HG23 THR A 54 6.121 -16.260 -51.730 1.00 10.02 H new ATOM 652 N THR A 55 10.021 -14.016 -51.049 1.00 70.34 N ATOM 653 CA THR A 55 11.108 -13.099 -50.732 1.00 74.04 C ATOM 654 C THR A 55 12.446 -13.643 -51.219 1.00 72.22 C ATOM 655 O THR A 55 13.060 -13.087 -52.130 1.00 51.52 O ATOM 656 CB THR A 55 11.195 -12.833 -49.218 1.00 42.12 C ATOM 657 OG1 THR A 55 9.990 -12.209 -48.759 1.00 45.20 O ATOM 658 CG2 THR A 55 12.387 -11.945 -48.892 1.00 33.30 C ATOM 0 H THR A 55 9.480 -14.324 -50.241 1.00 70.34 H new ATOM 0 HA THR A 55 10.891 -12.162 -51.246 1.00 74.04 H new ATOM 0 HB THR A 55 11.324 -13.789 -48.711 1.00 42.12 H new ATOM 0 HG1 THR A 55 10.053 -12.045 -47.795 1.00 45.20 H new ATOM 0 HG21 THR A 55 12.428 -11.771 -47.817 1.00 33.30 H new ATOM 0 HG22 THR A 55 13.305 -12.435 -49.215 1.00 33.30 H new ATOM 0 HG23 THR A 55 12.283 -10.992 -49.410 1.00 33.30 H new ATOM 666 N LYS A 56 12.893 -14.735 -50.607 1.00 0.34 N ATOM 667 CA LYS A 56 14.158 -15.356 -50.979 1.00 21.35 C ATOM 668 C LYS A 56 14.029 -16.876 -51.014 1.00 34.14 C ATOM 669 O LYS A 56 13.031 -17.434 -50.555 1.00 30.41 O ATOM 670 CB LYS A 56 15.259 -14.950 -49.995 1.00 23.00 C ATOM 671 CG LYS A 56 16.621 -14.778 -50.644 1.00 4.20 C ATOM 672 CD LYS A 56 16.948 -13.312 -50.873 1.00 4.51 C ATOM 673 CE LYS A 56 16.559 -12.866 -52.275 1.00 33.14 C ATOM 674 NZ LYS A 56 17.359 -11.695 -52.726 1.00 51.13 N ATOM 0 H LYS A 56 12.397 -15.208 -49.851 1.00 0.34 H new ATOM 0 HA LYS A 56 14.424 -15.008 -51.977 1.00 21.35 H new ATOM 0 HB2 LYS A 56 14.976 -14.015 -49.511 1.00 23.00 H new ATOM 0 HB3 LYS A 56 15.332 -15.705 -49.212 1.00 23.00 H new ATOM 0 HG2 LYS A 56 17.386 -15.228 -50.011 1.00 4.20 H new ATOM 0 HG3 LYS A 56 16.641 -15.309 -51.596 1.00 4.20 H new ATOM 0 HD2 LYS A 56 16.424 -12.702 -50.137 1.00 4.51 H new ATOM 0 HD3 LYS A 56 18.015 -13.148 -50.721 1.00 4.51 H new ATOM 0 HE2 LYS A 56 16.701 -13.692 -52.971 1.00 33.14 H new ATOM 0 HE3 LYS A 56 15.499 -12.611 -52.294 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 17.064 -11.422 -53.685 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 17.204 -10.898 -52.076 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 18.368 -11.946 -52.732 1.00 51.13 H new ATOM 688 N ASP A 57 15.042 -17.539 -51.560 1.00 34.30 N ATOM 689 CA ASP A 57 15.042 -18.994 -51.652 1.00 4.32 C ATOM 690 C ASP A 57 14.750 -19.625 -50.294 1.00 71.11 C ATOM 691 O ASP A 57 15.470 -19.391 -49.322 1.00 21.13 O ATOM 692 CB ASP A 57 16.387 -19.493 -52.181 1.00 1.12 C ATOM 693 CG ASP A 57 17.561 -18.767 -51.556 1.00 14.23 C ATOM 694 OD1 ASP A 57 17.883 -17.651 -52.018 1.00 44.13 O ATOM 695 OD2 ASP A 57 18.157 -19.311 -50.604 1.00 70.23 O ATOM 0 H ASP A 57 15.874 -17.092 -51.946 1.00 34.30 H new ATOM 0 HA ASP A 57 14.255 -19.289 -52.346 1.00 4.32 H new ATOM 0 HB2 ASP A 57 16.478 -20.561 -51.984 1.00 1.12 H new ATOM 0 HB3 ASP A 57 16.419 -19.365 -53.263 1.00 1.12 H new ATOM 700 N CYS A 58 13.690 -20.423 -50.233 1.00 21.21 N ATOM 701 CA CYS A 58 13.301 -21.086 -48.994 1.00 3.22 C ATOM 702 C CYS A 58 14.485 -21.824 -48.378 1.00 54.11 C ATOM 703 O CYS A 58 15.268 -22.462 -49.083 1.00 75.20 O ATOM 704 CB CYS A 58 12.154 -22.064 -49.252 1.00 64.10 C ATOM 705 SG CYS A 58 11.733 -23.100 -47.831 1.00 23.34 S ATOM 0 H CYS A 58 13.084 -20.627 -51.028 1.00 21.21 H new ATOM 0 HA CYS A 58 12.966 -20.322 -48.292 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.270 -21.500 -49.551 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.421 -22.707 -50.091 1.00 64.10 H new ATOM 0 HG CYS A 58 10.751 -23.891 -48.147 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.473 -8.276 -34.053 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.589 -22.498 -45.487 1.00 51.10 ZN