USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 228 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 96 THR OG1 : rot 180:sc= -0.545 USER MOD Single : A 98 ASN : amide:sc= -0.0013 X(o=-0.0013,f=-0.24) USER MOD Single : A 99 SER OG : rot 180:sc= 0 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 38:sc= 0.434 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.418 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.230 0.093 0.065 1.00 65.44 N ATOM 2 CA CYS A 93 1.958 0.101 -1.199 1.00 20.53 C ATOM 3 C CYS A 93 1.074 -0.396 -2.339 1.00 33.42 C ATOM 4 O CYS A 93 0.887 0.294 -3.341 1.00 4.12 O ATOM 5 CB CYS A 93 3.212 -0.770 -1.095 1.00 11.04 C ATOM 6 SG CYS A 93 4.583 -0.229 -2.165 1.00 23.31 S ATOM 0 HA CYS A 93 2.254 1.128 -1.413 1.00 20.53 H new ATOM 0 HB2 CYS A 93 3.553 -0.775 -0.060 1.00 11.04 H new ATOM 0 HB3 CYS A 93 2.950 -1.797 -1.349 1.00 11.04 H new ATOM 11 N VAL A 94 0.531 -1.599 -2.178 1.00 72.12 N ATOM 12 CA VAL A 94 -0.335 -2.189 -3.192 1.00 50.33 C ATOM 13 C VAL A 94 -1.758 -2.353 -2.671 1.00 73.55 C ATOM 14 O VAL A 94 -2.013 -2.211 -1.476 1.00 51.51 O ATOM 15 CB VAL A 94 0.193 -3.560 -3.653 1.00 63.11 C ATOM 16 CG1 VAL A 94 -0.524 -4.683 -2.919 1.00 51.13 C ATOM 17 CG2 VAL A 94 0.039 -3.712 -5.159 1.00 15.22 C ATOM 0 H VAL A 94 0.676 -2.184 -1.355 1.00 72.12 H new ATOM 0 HA VAL A 94 -0.339 -1.506 -4.041 1.00 50.33 H new ATOM 0 HB VAL A 94 1.254 -3.621 -3.412 1.00 63.11 H new ATOM 0 HG11 VAL A 94 -0.138 -5.644 -3.258 1.00 51.13 H new ATOM 0 HG12 VAL A 94 -0.356 -4.582 -1.847 1.00 51.13 H new ATOM 0 HG13 VAL A 94 -1.593 -4.628 -3.126 1.00 51.13 H new ATOM 0 HG21 VAL A 94 0.417 -4.687 -5.467 1.00 15.22 H new ATOM 0 HG22 VAL A 94 -1.014 -3.630 -5.427 1.00 15.22 H new ATOM 0 HG23 VAL A 94 0.604 -2.928 -5.663 1.00 15.22 H new ATOM 27 N ALA A 95 -2.683 -2.656 -3.577 1.00 43.43 N ATOM 28 CA ALA A 95 -4.081 -2.843 -3.209 1.00 44.31 C ATOM 29 C ALA A 95 -4.256 -4.074 -2.327 1.00 1.14 C ATOM 30 O ALA A 95 -4.371 -3.965 -1.105 1.00 55.44 O ATOM 31 CB ALA A 95 -4.944 -2.958 -4.457 1.00 11.25 C ATOM 0 H ALA A 95 -2.489 -2.777 -4.571 1.00 43.43 H new ATOM 0 HA ALA A 95 -4.401 -1.971 -2.638 1.00 44.31 H new ATOM 0 HB1 ALA A 95 -5.986 -3.097 -4.168 1.00 11.25 H new ATOM 0 HB2 ALA A 95 -4.851 -2.048 -5.049 1.00 11.25 H new ATOM 0 HB3 ALA A 95 -4.615 -3.812 -5.050 1.00 11.25 H new ATOM 37 N THR A 96 -4.276 -5.247 -2.952 1.00 45.12 N ATOM 38 CA THR A 96 -4.439 -6.499 -2.224 1.00 43.30 C ATOM 39 C THR A 96 -4.433 -7.692 -3.173 1.00 50.41 C ATOM 40 O THR A 96 -5.230 -7.756 -4.109 1.00 40.33 O ATOM 41 CB THR A 96 -5.747 -6.510 -1.412 1.00 14.33 C ATOM 42 OG1 THR A 96 -6.601 -5.444 -1.843 1.00 43.21 O ATOM 43 CG2 THR A 96 -5.462 -6.367 0.076 1.00 73.52 C ATOM 0 H THR A 96 -4.181 -5.356 -3.962 1.00 45.12 H new ATOM 0 HA THR A 96 -3.594 -6.579 -1.540 1.00 43.30 H new ATOM 0 HB THR A 96 -6.245 -7.465 -1.581 1.00 14.33 H new ATOM 0 HG1 THR A 96 -7.431 -5.459 -1.323 1.00 43.21 H new ATOM 0 HG21 THR A 96 -6.401 -6.377 0.629 1.00 73.52 H new ATOM 0 HG22 THR A 96 -4.836 -7.196 0.408 1.00 73.52 H new ATOM 0 HG23 THR A 96 -4.944 -5.425 0.258 1.00 73.52 H new ATOM 51 N ARG A 97 -3.530 -8.635 -2.925 1.00 53.12 N ATOM 52 CA ARG A 97 -3.421 -9.826 -3.759 1.00 12.03 C ATOM 53 C ARG A 97 -3.380 -9.453 -5.238 1.00 14.33 C ATOM 54 O ARG A 97 -4.010 -10.104 -6.070 1.00 24.51 O ATOM 55 CB ARG A 97 -4.595 -10.770 -3.492 1.00 61.22 C ATOM 56 CG ARG A 97 -4.328 -12.207 -3.910 1.00 3.01 C ATOM 57 CD ARG A 97 -5.536 -12.820 -4.601 1.00 64.00 C ATOM 58 NE ARG A 97 -5.913 -12.080 -5.802 1.00 63.24 N ATOM 59 CZ ARG A 97 -6.863 -12.476 -6.641 1.00 73.44 C ATOM 60 NH1 ARG A 97 -7.530 -13.599 -6.411 1.00 22.22 N ATOM 61 NH2 ARG A 97 -7.149 -11.749 -7.714 1.00 12.35 N ATOM 0 H ARG A 97 -2.864 -8.597 -2.154 1.00 53.12 H new ATOM 0 HA ARG A 97 -2.490 -10.333 -3.505 1.00 12.03 H new ATOM 0 HB2 ARG A 97 -4.833 -10.748 -2.429 1.00 61.22 H new ATOM 0 HB3 ARG A 97 -5.473 -10.403 -4.023 1.00 61.22 H new ATOM 0 HG2 ARG A 97 -3.469 -12.238 -4.581 1.00 3.01 H new ATOM 0 HG3 ARG A 97 -4.069 -12.800 -3.033 1.00 3.01 H new ATOM 0 HD2 ARG A 97 -5.316 -13.854 -4.866 1.00 64.00 H new ATOM 0 HD3 ARG A 97 -6.378 -12.841 -3.909 1.00 64.00 H new ATOM 0 HE ARG A 97 -5.420 -11.211 -6.008 1.00 63.24 H new ATOM 0 HH11 ARG A 97 -7.314 -14.161 -5.588 1.00 22.22 H new ATOM 0 HH12 ARG A 97 -8.259 -13.901 -7.057 1.00 22.22 H new ATOM 0 HH21 ARG A 97 -6.639 -10.885 -7.895 1.00 12.35 H new ATOM 0 HH22 ARG A 97 -7.879 -12.055 -8.357 1.00 12.35 H new ATOM 75 N ASN A 98 -2.636 -8.399 -5.556 1.00 42.14 N ATOM 76 CA ASN A 98 -2.514 -7.938 -6.935 1.00 1.03 C ATOM 77 C ASN A 98 -1.052 -7.910 -7.372 1.00 34.13 C ATOM 78 O ASN A 98 -0.646 -8.655 -8.264 1.00 11.15 O ATOM 79 CB ASN A 98 -3.129 -6.545 -7.085 1.00 74.31 C ATOM 80 CG ASN A 98 -4.410 -6.564 -7.897 1.00 13.13 C ATOM 81 OD1 ASN A 98 -5.228 -7.475 -7.766 1.00 10.12 O ATOM 82 ND2 ASN A 98 -4.590 -5.555 -8.741 1.00 51.02 N ATOM 0 H ASN A 98 -2.109 -7.848 -4.879 1.00 42.14 H new ATOM 0 HA ASN A 98 -3.053 -8.637 -7.575 1.00 1.03 H new ATOM 0 HB2 ASN A 98 -3.334 -6.133 -6.097 1.00 74.31 H new ATOM 0 HB3 ASN A 98 -2.408 -5.882 -7.564 1.00 74.31 H new ATOM 0 HD21 ASN A 98 -5.433 -5.513 -9.314 1.00 51.02 H new ATOM 0 HD22 ASN A 98 -3.885 -4.822 -8.817 1.00 51.02 H new ATOM 89 N SER A 99 -0.267 -7.046 -6.737 1.00 21.14 N ATOM 90 CA SER A 99 1.149 -6.918 -7.061 1.00 71.45 C ATOM 91 C SER A 99 1.894 -6.173 -5.959 1.00 2.42 C ATOM 92 O SER A 99 2.345 -5.043 -6.152 1.00 72.01 O ATOM 93 CB SER A 99 1.324 -6.189 -8.395 1.00 2.23 C ATOM 94 OG SER A 99 2.691 -6.120 -8.762 1.00 50.34 O ATOM 0 H SER A 99 -0.588 -6.424 -5.995 1.00 21.14 H new ATOM 0 HA SER A 99 1.569 -7.920 -7.145 1.00 71.45 H new ATOM 0 HB2 SER A 99 0.761 -6.706 -9.172 1.00 2.23 H new ATOM 0 HB3 SER A 99 0.913 -5.182 -8.320 1.00 2.23 H new ATOM 0 HG SER A 99 2.777 -5.651 -9.618 1.00 50.34 H new ATOM 100 N CYS A 100 2.020 -6.813 -4.801 1.00 42.31 N ATOM 101 CA CYS A 100 2.710 -6.212 -3.666 1.00 33.13 C ATOM 102 C CYS A 100 3.936 -5.429 -4.126 1.00 70.12 C ATOM 103 O CYS A 100 4.198 -4.325 -3.647 1.00 71.54 O ATOM 104 CB CYS A 100 3.127 -7.292 -2.666 1.00 32.51 C ATOM 105 SG CYS A 100 2.270 -7.191 -1.061 1.00 62.14 S ATOM 0 H CYS A 100 1.653 -7.748 -4.624 1.00 42.31 H new ATOM 0 HA CYS A 100 2.022 -5.521 -3.179 1.00 33.13 H new ATOM 0 HB2 CYS A 100 2.938 -8.271 -3.106 1.00 32.51 H new ATOM 0 HB3 CYS A 100 4.201 -7.220 -2.497 1.00 32.51 H new ATOM 110 N LYS A 101 4.684 -6.008 -5.059 1.00 45.10 N ATOM 111 CA LYS A 101 5.882 -5.366 -5.587 1.00 4.42 C ATOM 112 C LYS A 101 5.971 -5.538 -7.100 1.00 33.43 C ATOM 113 O LYS A 101 5.565 -6.559 -7.657 1.00 11.41 O ATOM 114 CB LYS A 101 7.132 -5.947 -4.923 1.00 25.05 C ATOM 115 CG LYS A 101 7.550 -7.295 -5.486 1.00 13.52 C ATOM 116 CD LYS A 101 8.724 -7.160 -6.441 1.00 30.43 C ATOM 117 CE LYS A 101 9.984 -6.714 -5.715 1.00 61.22 C ATOM 118 NZ LYS A 101 10.970 -7.823 -5.583 1.00 12.42 N ATOM 0 H LYS A 101 4.482 -6.921 -5.465 1.00 45.10 H new ATOM 0 HA LYS A 101 5.821 -4.301 -5.363 1.00 4.42 H new ATOM 0 HB2 LYS A 101 7.956 -5.243 -5.040 1.00 25.05 H new ATOM 0 HB3 LYS A 101 6.950 -6.050 -3.853 1.00 25.05 H new ATOM 0 HG2 LYS A 101 7.820 -7.964 -4.669 1.00 13.52 H new ATOM 0 HG3 LYS A 101 6.707 -7.750 -6.006 1.00 13.52 H new ATOM 0 HD2 LYS A 101 8.905 -8.115 -6.934 1.00 30.43 H new ATOM 0 HD3 LYS A 101 8.478 -6.440 -7.222 1.00 30.43 H new ATOM 0 HE2 LYS A 101 10.440 -5.885 -6.255 1.00 61.22 H new ATOM 0 HE3 LYS A 101 9.720 -6.343 -4.725 1.00 61.22 H new ATOM 0 HZ1 LYS A 101 11.815 -7.479 -5.083 1.00 12.42 H new ATOM 0 HZ2 LYS A 101 10.544 -8.604 -5.045 1.00 12.42 H new ATOM 0 HZ3 LYS A 101 11.241 -8.161 -6.528 1.00 12.42 H new ATOM 132 N PRO A 102 6.515 -4.520 -7.782 1.00 12.32 N ATOM 133 CA PRO A 102 6.671 -4.537 -9.239 1.00 50.33 C ATOM 134 C PRO A 102 7.727 -5.536 -9.697 1.00 65.25 C ATOM 135 O PRO A 102 8.772 -5.152 -10.223 1.00 21.44 O ATOM 136 CB PRO A 102 7.110 -3.107 -9.566 1.00 21.13 C ATOM 137 CG PRO A 102 7.756 -2.615 -8.317 1.00 10.23 C ATOM 138 CD PRO A 102 7.020 -3.273 -7.183 1.00 11.03 C ATOM 0 HA PRO A 102 5.754 -4.842 -9.743 1.00 50.33 H new ATOM 0 HB2 PRO A 102 7.805 -3.088 -10.405 1.00 21.13 H new ATOM 0 HB3 PRO A 102 6.259 -2.485 -9.843 1.00 21.13 H new ATOM 0 HG2 PRO A 102 8.815 -2.874 -8.297 1.00 10.23 H new ATOM 0 HG3 PRO A 102 7.692 -1.529 -8.246 1.00 10.23 H new ATOM 0 HD2 PRO A 102 7.679 -3.471 -6.338 1.00 11.03 H new ATOM 0 HD3 PRO A 102 6.208 -2.647 -6.814 1.00 11.03 H new ATOM 146 N ALA A 103 7.448 -6.820 -9.496 1.00 2.34 N ATOM 147 CA ALA A 103 8.374 -7.874 -9.891 1.00 33.25 C ATOM 148 C ALA A 103 7.880 -9.240 -9.427 1.00 34.40 C ATOM 149 O ALA A 103 8.129 -10.255 -10.078 1.00 14.41 O ATOM 150 CB ALA A 103 9.761 -7.595 -9.332 1.00 22.21 C ATOM 0 H ALA A 103 6.588 -7.155 -9.062 1.00 2.34 H new ATOM 0 HA ALA A 103 8.429 -7.886 -10.980 1.00 33.25 H new ATOM 0 HB1 ALA A 103 10.442 -8.390 -9.635 1.00 22.21 H new ATOM 0 HB2 ALA A 103 10.123 -6.641 -9.716 1.00 22.21 H new ATOM 0 HB3 ALA A 103 9.713 -7.553 -8.244 1.00 22.21 H new ATOM 156 N ALA A 104 7.179 -9.259 -8.298 1.00 30.12 N ATOM 157 CA ALA A 104 6.649 -10.501 -7.748 1.00 41.22 C ATOM 158 C ALA A 104 5.690 -10.225 -6.595 1.00 70.50 C ATOM 159 O ALA A 104 4.504 -9.976 -6.808 1.00 11.21 O ATOM 160 CB ALA A 104 7.786 -11.402 -7.288 1.00 54.23 C ATOM 0 H ALA A 104 6.965 -8.428 -7.746 1.00 30.12 H new ATOM 0 HA ALA A 104 6.093 -11.010 -8.535 1.00 41.22 H new ATOM 0 HB1 ALA A 104 7.376 -12.326 -6.880 1.00 54.23 H new ATOM 0 HB2 ALA A 104 8.431 -11.635 -8.135 1.00 54.23 H new ATOM 0 HB3 ALA A 104 8.366 -10.892 -6.519 1.00 54.23 H new ATOM 166 N ALA A 105 6.211 -10.273 -5.374 1.00 24.45 N ATOM 167 CA ALA A 105 5.401 -10.028 -4.187 1.00 2.21 C ATOM 168 C ALA A 105 6.257 -9.513 -3.035 1.00 22.13 C ATOM 169 O ALA A 105 6.889 -10.293 -2.322 1.00 14.53 O ATOM 170 CB ALA A 105 4.668 -11.296 -3.777 1.00 30.33 C ATOM 0 H ALA A 105 7.191 -10.479 -5.180 1.00 24.45 H new ATOM 0 HA ALA A 105 4.667 -9.260 -4.431 1.00 2.21 H new ATOM 0 HB1 ALA A 105 4.067 -11.098 -2.889 1.00 30.33 H new ATOM 0 HB2 ALA A 105 4.018 -11.620 -4.590 1.00 30.33 H new ATOM 0 HB3 ALA A 105 5.392 -12.080 -3.557 1.00 30.33 H new ATOM 176 N ALA A 106 6.274 -8.196 -2.859 1.00 1.14 N ATOM 177 CA ALA A 106 7.052 -7.578 -1.792 1.00 52.30 C ATOM 178 C ALA A 106 6.475 -6.219 -1.409 1.00 43.11 C ATOM 179 O ALA A 106 7.037 -5.177 -1.748 1.00 1.20 O ATOM 180 CB ALA A 106 8.507 -7.436 -2.214 1.00 32.13 C ATOM 0 H ALA A 106 5.758 -7.536 -3.441 1.00 1.14 H new ATOM 0 HA ALA A 106 7.001 -8.225 -0.916 1.00 52.30 H new ATOM 0 HB1 ALA A 106 9.076 -6.973 -1.408 1.00 32.13 H new ATOM 0 HB2 ALA A 106 8.921 -8.421 -2.431 1.00 32.13 H new ATOM 0 HB3 ALA A 106 8.568 -6.812 -3.106 1.00 32.13 H new ATOM 186 N CYS A 107 5.351 -6.237 -0.702 1.00 13.44 N ATOM 187 CA CYS A 107 4.697 -5.006 -0.273 1.00 73.13 C ATOM 188 C CYS A 107 5.687 -4.078 0.425 1.00 71.41 C ATOM 189 O CYS A 107 6.771 -4.500 0.829 1.00 60.11 O ATOM 190 CB CYS A 107 3.530 -5.324 0.664 1.00 2.54 C ATOM 191 SG CYS A 107 2.273 -6.425 -0.059 1.00 71.25 S ATOM 0 H CYS A 107 4.873 -7.091 -0.413 1.00 13.44 H new ATOM 0 HA CYS A 107 4.315 -4.499 -1.159 1.00 73.13 H new ATOM 0 HB2 CYS A 107 3.922 -5.784 1.571 1.00 2.54 H new ATOM 0 HB3 CYS A 107 3.052 -4.390 0.961 1.00 2.54 H new ATOM 196 N CYS A 108 5.307 -2.813 0.564 1.00 54.34 N ATOM 197 CA CYS A 108 6.159 -1.824 1.212 1.00 24.23 C ATOM 198 C CYS A 108 5.442 -1.179 2.395 1.00 63.50 C ATOM 199 O CYS A 108 6.079 -0.649 3.306 1.00 75.21 O ATOM 200 CB CYS A 108 6.582 -0.748 0.210 1.00 61.30 C ATOM 201 SG CYS A 108 6.305 -1.205 -1.532 1.00 4.13 S ATOM 0 H CYS A 108 4.413 -2.448 0.236 1.00 54.34 H new ATOM 0 HA CYS A 108 7.048 -2.335 1.583 1.00 24.23 H new ATOM 0 HB2 CYS A 108 6.034 0.170 0.425 1.00 61.30 H new ATOM 0 HB3 CYS A 108 7.640 -0.529 0.353 1.00 61.30 H new ATOM 206 N ASP A 109 4.115 -1.229 2.373 1.00 20.55 N ATOM 207 CA ASP A 109 3.311 -0.652 3.444 1.00 13.00 C ATOM 208 C ASP A 109 3.794 -1.135 4.808 1.00 41.20 C ATOM 209 O ASP A 109 3.955 -2.331 5.049 1.00 62.41 O ATOM 210 CB ASP A 109 1.836 -1.013 3.255 1.00 44.34 C ATOM 211 CG ASP A 109 0.917 0.171 3.482 1.00 50.13 C ATOM 212 OD1 ASP A 109 0.879 1.067 2.613 1.00 54.10 O ATOM 213 OD2 ASP A 109 0.236 0.202 4.529 1.00 44.04 O ATOM 0 H ASP A 109 3.573 -1.663 1.626 1.00 20.55 H new ATOM 0 HA ASP A 109 3.421 0.432 3.403 1.00 13.00 H new ATOM 0 HB2 ASP A 109 1.685 -1.398 2.246 1.00 44.34 H new ATOM 0 HB3 ASP A 109 1.570 -1.814 3.945 1.00 44.34 H new ATOM 218 N PRO A 110 4.033 -0.183 5.723 1.00 74.24 N ATOM 219 CA PRO A 110 4.502 -0.487 7.078 1.00 73.33 C ATOM 220 C PRO A 110 3.431 -1.169 7.923 1.00 53.54 C ATOM 221 O PRO A 110 3.695 -2.170 8.587 1.00 0.24 O ATOM 222 CB PRO A 110 4.841 0.890 7.653 1.00 20.11 C ATOM 223 CG PRO A 110 3.988 1.841 6.887 1.00 42.22 C ATOM 224 CD PRO A 110 3.862 1.263 5.504 1.00 1.14 C ATOM 0 HA PRO A 110 5.343 -1.180 7.072 1.00 73.33 H new ATOM 0 HB2 PRO A 110 4.626 0.937 8.721 1.00 20.11 H new ATOM 0 HB3 PRO A 110 5.899 1.121 7.531 1.00 20.11 H new ATOM 0 HG2 PRO A 110 3.010 1.951 7.355 1.00 42.22 H new ATOM 0 HG3 PRO A 110 4.440 2.832 6.856 1.00 42.22 H new ATOM 0 HD2 PRO A 110 2.893 1.491 5.060 1.00 1.14 H new ATOM 0 HD3 PRO A 110 4.622 1.660 4.831 1.00 1.14 H new ATOM 232 N ALA A 111 2.221 -0.619 7.892 1.00 71.24 N ATOM 233 CA ALA A 111 1.109 -1.176 8.653 1.00 45.22 C ATOM 234 C ALA A 111 0.676 -2.523 8.086 1.00 60.42 C ATOM 235 O ALA A 111 0.292 -3.426 8.829 1.00 15.53 O ATOM 236 CB ALA A 111 -0.062 -0.204 8.664 1.00 64.41 C ATOM 0 H ALA A 111 1.986 0.211 7.348 1.00 71.24 H new ATOM 0 HA ALA A 111 1.445 -1.334 9.678 1.00 45.22 H new ATOM 0 HB1 ALA A 111 -0.885 -0.633 9.236 1.00 64.41 H new ATOM 0 HB2 ALA A 111 0.249 0.735 9.123 1.00 64.41 H new ATOM 0 HB3 ALA A 111 -0.389 -0.017 7.641 1.00 64.41 H new ATOM 242 N ALA A 112 0.740 -2.652 6.765 1.00 61.54 N ATOM 243 CA ALA A 112 0.355 -3.891 6.099 1.00 44.45 C ATOM 244 C ALA A 112 1.515 -4.881 6.069 1.00 75.12 C ATOM 245 O ALA A 112 2.657 -4.523 6.353 1.00 2.42 O ATOM 246 CB ALA A 112 -0.130 -3.601 4.686 1.00 73.00 C ATOM 0 H ALA A 112 1.055 -1.914 6.135 1.00 61.54 H new ATOM 0 HA ALA A 112 -0.459 -4.342 6.666 1.00 44.45 H new ATOM 0 HB1 ALA A 112 -0.414 -4.534 4.200 1.00 73.00 H new ATOM 0 HB2 ALA A 112 -0.993 -2.936 4.727 1.00 73.00 H new ATOM 0 HB3 ALA A 112 0.669 -3.125 4.118 1.00 73.00 H new ATOM 252 N SER A 113 1.212 -6.129 5.723 1.00 2.55 N ATOM 253 CA SER A 113 2.229 -7.172 5.661 1.00 33.12 C ATOM 254 C SER A 113 1.761 -8.335 4.792 1.00 74.31 C ATOM 255 O SER A 113 0.836 -9.063 5.154 1.00 73.24 O ATOM 256 CB SER A 113 2.562 -7.674 7.068 1.00 52.43 C ATOM 257 OG SER A 113 3.663 -6.968 7.613 1.00 12.23 O ATOM 0 H SER A 113 0.272 -6.442 5.482 1.00 2.55 H new ATOM 0 HA SER A 113 3.126 -6.744 5.214 1.00 33.12 H new ATOM 0 HB2 SER A 113 1.693 -7.555 7.715 1.00 52.43 H new ATOM 0 HB3 SER A 113 2.790 -8.739 7.033 1.00 52.43 H new ATOM 0 HG SER A 113 3.613 -6.026 7.346 1.00 12.23 H new ATOM 263 N CYS A 114 2.406 -8.504 3.643 1.00 63.02 N ATOM 264 CA CYS A 114 2.058 -9.577 2.720 1.00 71.32 C ATOM 265 C CYS A 114 2.206 -10.940 3.390 1.00 72.33 C ATOM 266 O CYS A 114 2.433 -11.029 4.597 1.00 74.34 O ATOM 267 CB CYS A 114 2.941 -9.512 1.472 1.00 54.42 C ATOM 268 SG CYS A 114 2.684 -8.021 0.457 1.00 11.42 S ATOM 0 H CYS A 114 3.174 -7.911 3.329 1.00 63.02 H new ATOM 0 HA CYS A 114 1.016 -9.446 2.427 1.00 71.32 H new ATOM 0 HB2 CYS A 114 3.987 -9.555 1.777 1.00 54.42 H new ATOM 0 HB3 CYS A 114 2.751 -10.393 0.859 1.00 54.42 H new ATOM 273 N TYR A 115 2.076 -11.999 2.598 1.00 22.23 N ATOM 274 CA TYR A 115 2.193 -13.358 3.114 1.00 2.13 C ATOM 275 C TYR A 115 3.110 -14.199 2.231 1.00 10.03 C ATOM 276 O TYR A 115 2.804 -14.458 1.067 1.00 41.01 O ATOM 277 CB TYR A 115 0.813 -14.012 3.205 1.00 5.01 C ATOM 278 CG TYR A 115 0.853 -15.444 3.690 1.00 52.34 C ATOM 279 CD1 TYR A 115 1.128 -16.487 2.814 1.00 1.14 C ATOM 280 CD2 TYR A 115 0.615 -15.753 5.023 1.00 4.03 C ATOM 281 CE1 TYR A 115 1.164 -17.796 3.253 1.00 62.43 C ATOM 282 CE2 TYR A 115 0.651 -17.060 5.471 1.00 52.51 C ATOM 283 CZ TYR A 115 0.925 -18.078 4.582 1.00 42.33 C ATOM 284 OH TYR A 115 0.962 -19.381 5.023 1.00 54.34 O ATOM 0 H TYR A 115 1.890 -11.942 1.597 1.00 22.23 H new ATOM 0 HA TYR A 115 2.629 -13.304 4.112 1.00 2.13 H new ATOM 0 HB2 TYR A 115 0.186 -13.427 3.878 1.00 5.01 H new ATOM 0 HB3 TYR A 115 0.341 -13.983 2.223 1.00 5.01 H new ATOM 0 HD1 TYR A 115 1.317 -16.271 1.773 1.00 1.14 H new ATOM 0 HD2 TYR A 115 0.398 -14.958 5.721 1.00 4.03 H new ATOM 0 HE1 TYR A 115 1.378 -18.595 2.559 1.00 62.43 H new ATOM 0 HE2 TYR A 115 0.466 -17.283 6.511 1.00 52.51 H new ATOM 0 HH TYR A 115 0.773 -19.406 5.984 1.00 54.34 H new ATOM 294 N CYS A 116 4.236 -14.624 2.794 1.00 3.42 N ATOM 295 CA CYS A 116 5.199 -15.436 2.061 1.00 45.22 C ATOM 296 C CYS A 116 4.674 -16.855 1.861 1.00 5.42 C ATOM 297 O CYS A 116 4.410 -17.571 2.827 1.00 55.02 O ATOM 298 CB CYS A 116 6.536 -15.475 2.804 1.00 2.41 C ATOM 299 SG CYS A 116 7.240 -13.831 3.155 1.00 61.44 S ATOM 0 H CYS A 116 4.504 -14.419 3.757 1.00 3.42 H new ATOM 0 HA CYS A 116 5.349 -14.981 1.082 1.00 45.22 H new ATOM 0 HB2 CYS A 116 6.401 -16.009 3.745 1.00 2.41 H new ATOM 0 HB3 CYS A 116 7.252 -16.046 2.213 1.00 2.41 H new ATOM 304 N ARG A 117 4.527 -17.253 0.602 1.00 21.41 N ATOM 305 CA ARG A 117 4.033 -18.586 0.275 1.00 1.45 C ATOM 306 C ARG A 117 5.172 -19.489 -0.187 1.00 62.53 C ATOM 307 O ARG A 117 5.120 -20.708 -0.017 1.00 43.31 O ATOM 308 CB ARG A 117 2.960 -18.503 -0.812 1.00 10.44 C ATOM 309 CG ARG A 117 2.834 -17.124 -1.439 1.00 64.14 C ATOM 310 CD ARG A 117 3.912 -16.888 -2.486 1.00 71.43 C ATOM 311 NE ARG A 117 3.527 -17.410 -3.795 1.00 0.01 N ATOM 312 CZ ARG A 117 2.547 -16.898 -4.531 1.00 42.41 C ATOM 313 NH1 ARG A 117 1.857 -15.855 -4.089 1.00 62.13 N ATOM 314 NH2 ARG A 117 2.256 -17.428 -5.712 1.00 42.32 N ATOM 0 H ARG A 117 4.743 -16.672 -0.208 1.00 21.41 H new ATOM 0 HA ARG A 117 3.595 -19.015 1.176 1.00 1.45 H new ATOM 0 HB2 ARG A 117 3.189 -19.228 -1.593 1.00 10.44 H new ATOM 0 HB3 ARG A 117 1.999 -18.788 -0.384 1.00 10.44 H new ATOM 0 HG2 ARG A 117 1.851 -17.020 -1.898 1.00 64.14 H new ATOM 0 HG3 ARG A 117 2.906 -16.362 -0.663 1.00 64.14 H new ATOM 0 HD2 ARG A 117 4.112 -15.819 -2.566 1.00 71.43 H new ATOM 0 HD3 ARG A 117 4.839 -17.362 -2.165 1.00 71.43 H new ATOM 0 HE ARG A 117 4.039 -18.211 -4.164 1.00 0.01 H new ATOM 0 HH11 ARG A 117 2.079 -15.444 -3.182 1.00 62.13 H new ATOM 0 HH12 ARG A 117 1.105 -15.464 -4.656 1.00 62.13 H new ATOM 0 HH21 ARG A 117 2.785 -18.230 -6.056 1.00 42.32 H new ATOM 0 HH22 ARG A 117 1.503 -17.034 -6.276 1.00 42.32 H new ATOM 328 N PHE A 118 6.200 -18.884 -0.774 1.00 31.45 N ATOM 329 CA PHE A 118 7.351 -19.634 -1.262 1.00 61.33 C ATOM 330 C PHE A 118 7.070 -20.226 -2.641 1.00 14.54 C ATOM 331 O PHE A 118 7.977 -20.386 -3.457 1.00 23.33 O ATOM 332 CB PHE A 118 7.714 -20.750 -0.281 1.00 32.45 C ATOM 333 CG PHE A 118 7.723 -20.307 1.154 1.00 13.15 C ATOM 334 CD1 PHE A 118 8.314 -19.108 1.519 1.00 22.22 C ATOM 335 CD2 PHE A 118 7.139 -21.088 2.139 1.00 61.45 C ATOM 336 CE1 PHE A 118 8.324 -18.698 2.839 1.00 24.31 C ATOM 337 CE2 PHE A 118 7.146 -20.683 3.460 1.00 31.41 C ATOM 338 CZ PHE A 118 7.738 -19.486 3.811 1.00 65.25 C ATOM 0 H PHE A 118 6.259 -17.877 -0.923 1.00 31.45 H new ATOM 0 HA PHE A 118 8.192 -18.945 -1.345 1.00 61.33 H new ATOM 0 HB2 PHE A 118 7.004 -21.569 -0.396 1.00 32.45 H new ATOM 0 HB3 PHE A 118 8.698 -21.143 -0.538 1.00 32.45 H new ATOM 0 HD1 PHE A 118 8.772 -18.487 0.764 1.00 22.22 H new ATOM 0 HD2 PHE A 118 6.673 -22.025 1.871 1.00 61.45 H new ATOM 0 HE1 PHE A 118 8.790 -17.762 3.110 1.00 24.31 H new ATOM 0 HE2 PHE A 118 6.689 -21.302 4.217 1.00 31.41 H new ATOM 0 HZ PHE A 118 7.743 -19.166 4.843 1.00 65.25 H new ATOM 348 N PHE A 119 5.805 -20.548 -2.892 1.00 63.05 N ATOM 349 CA PHE A 119 5.403 -21.123 -4.171 1.00 21.13 C ATOM 350 C PHE A 119 6.070 -20.390 -5.331 1.00 12.31 C ATOM 351 O PHE A 119 6.477 -21.005 -6.317 1.00 35.14 O ATOM 352 CB PHE A 119 3.882 -21.066 -4.324 1.00 33.35 C ATOM 353 CG PHE A 119 3.309 -22.241 -5.064 1.00 43.01 C ATOM 354 CD1 PHE A 119 3.453 -23.527 -4.567 1.00 53.53 C ATOM 355 CD2 PHE A 119 2.627 -22.060 -6.256 1.00 45.25 C ATOM 356 CE1 PHE A 119 2.928 -24.609 -5.247 1.00 74.22 C ATOM 357 CE2 PHE A 119 2.100 -23.139 -6.941 1.00 12.43 C ATOM 358 CZ PHE A 119 2.249 -24.415 -6.435 1.00 3.13 C ATOM 0 H PHE A 119 5.042 -20.421 -2.228 1.00 63.05 H new ATOM 0 HA PHE A 119 5.725 -22.164 -4.190 1.00 21.13 H new ATOM 0 HB2 PHE A 119 3.427 -21.013 -3.335 1.00 33.35 H new ATOM 0 HB3 PHE A 119 3.612 -20.150 -4.849 1.00 33.35 H new ATOM 0 HD1 PHE A 119 3.981 -23.685 -3.638 1.00 53.53 H new ATOM 0 HD2 PHE A 119 2.505 -21.064 -6.655 1.00 45.25 H new ATOM 0 HE1 PHE A 119 3.048 -25.606 -4.850 1.00 74.22 H new ATOM 0 HE2 PHE A 119 1.573 -22.984 -7.871 1.00 12.43 H new ATOM 0 HZ PHE A 119 1.836 -25.260 -6.966 1.00 3.13 H new ATOM 368 N ARG A 120 6.177 -19.071 -5.206 1.00 24.02 N ATOM 369 CA ARG A 120 6.793 -18.253 -6.244 1.00 14.22 C ATOM 370 C ARG A 120 8.029 -17.535 -5.709 1.00 74.22 C ATOM 371 O ARG A 120 8.735 -16.855 -6.454 1.00 33.41 O ATOM 372 CB ARG A 120 5.788 -17.231 -6.780 1.00 3.24 C ATOM 373 CG ARG A 120 5.695 -15.969 -5.937 1.00 34.42 C ATOM 374 CD ARG A 120 5.840 -14.718 -6.789 1.00 22.14 C ATOM 375 NE ARG A 120 7.240 -14.362 -7.003 1.00 62.14 N ATOM 376 CZ ARG A 120 7.905 -14.636 -8.120 1.00 63.40 C ATOM 377 NH1 ARG A 120 7.301 -15.266 -9.118 1.00 32.31 N ATOM 378 NH2 ARG A 120 9.178 -14.280 -8.240 1.00 72.04 N ATOM 0 H ARG A 120 5.845 -18.546 -4.397 1.00 24.02 H new ATOM 0 HA ARG A 120 7.100 -18.912 -7.056 1.00 14.22 H new ATOM 0 HB2 ARG A 120 6.067 -16.958 -7.798 1.00 3.24 H new ATOM 0 HB3 ARG A 120 4.803 -17.696 -6.833 1.00 3.24 H new ATOM 0 HG2 ARG A 120 4.737 -15.947 -5.417 1.00 34.42 H new ATOM 0 HG3 ARG A 120 6.472 -15.982 -5.173 1.00 34.42 H new ATOM 0 HD2 ARG A 120 5.355 -14.877 -7.752 1.00 22.14 H new ATOM 0 HD3 ARG A 120 5.325 -13.888 -6.306 1.00 22.14 H new ATOM 0 HE ARG A 120 7.734 -13.877 -6.254 1.00 62.14 H new ATOM 0 HH11 ARG A 120 6.323 -15.542 -9.030 1.00 32.31 H new ATOM 0 HH12 ARG A 120 7.814 -15.475 -9.974 1.00 32.31 H new ATOM 0 HH21 ARG A 120 9.646 -13.796 -7.474 1.00 72.04 H new ATOM 0 HH22 ARG A 120 9.688 -14.491 -9.098 1.00 72.04 H new ATOM 392 N SER A 121 8.283 -17.691 -4.414 1.00 63.30 N ATOM 393 CA SER A 121 9.431 -17.055 -3.779 1.00 22.04 C ATOM 394 C SER A 121 9.157 -15.578 -3.515 1.00 54.43 C ATOM 395 O SER A 121 9.891 -14.706 -3.979 1.00 62.14 O ATOM 396 CB SER A 121 10.675 -17.206 -4.656 1.00 42.33 C ATOM 397 OG SER A 121 10.658 -18.436 -5.359 1.00 33.21 O ATOM 0 H SER A 121 7.710 -18.252 -3.784 1.00 63.30 H new ATOM 0 HA SER A 121 9.607 -17.550 -2.824 1.00 22.04 H new ATOM 0 HB2 SER A 121 10.727 -16.379 -5.365 1.00 42.33 H new ATOM 0 HB3 SER A 121 11.570 -17.150 -4.036 1.00 42.33 H new ATOM 0 HG SER A 121 11.463 -18.507 -5.913 1.00 33.21 H new ATOM 403 N ALA A 122 8.093 -15.304 -2.767 1.00 31.21 N ATOM 404 CA ALA A 122 7.721 -13.933 -2.439 1.00 62.34 C ATOM 405 C ALA A 122 6.533 -13.900 -1.485 1.00 12.04 C ATOM 406 O ALA A 122 6.014 -14.943 -1.087 1.00 35.25 O ATOM 407 CB ALA A 122 7.404 -13.155 -3.708 1.00 34.22 C ATOM 0 H ALA A 122 7.473 -16.014 -2.377 1.00 31.21 H new ATOM 0 HA ALA A 122 8.567 -13.462 -1.939 1.00 62.34 H new ATOM 0 HB1 ALA A 122 7.128 -12.133 -3.449 1.00 34.22 H new ATOM 0 HB2 ALA A 122 8.281 -13.141 -4.355 1.00 34.22 H new ATOM 0 HB3 ALA A 122 6.576 -13.633 -4.231 1.00 34.22 H new ATOM 413 N CYS A 123 6.107 -12.695 -1.120 1.00 34.44 N ATOM 414 CA CYS A 123 4.980 -12.525 -0.210 1.00 71.42 C ATOM 415 C CYS A 123 3.910 -11.632 -0.831 1.00 1.53 C ATOM 416 O CYS A 123 4.132 -10.440 -1.050 1.00 30.42 O ATOM 417 CB CYS A 123 5.454 -11.927 1.116 1.00 74.31 C ATOM 418 SG CYS A 123 7.042 -12.595 1.707 1.00 3.52 S ATOM 0 H CYS A 123 6.525 -11.822 -1.441 1.00 34.44 H new ATOM 0 HA CYS A 123 4.545 -13.507 -0.022 1.00 71.42 H new ATOM 0 HB2 CYS A 123 5.546 -10.847 1.003 1.00 74.31 H new ATOM 0 HB3 CYS A 123 4.692 -12.104 1.875 1.00 74.31 H new ATOM 423 N TYR A 124 2.750 -12.214 -1.111 1.00 71.51 N ATOM 424 CA TYR A 124 1.646 -11.472 -1.708 1.00 61.11 C ATOM 425 C TYR A 124 0.812 -10.780 -0.635 1.00 14.31 C ATOM 426 O TYR A 124 0.650 -11.295 0.472 1.00 61.13 O ATOM 427 CB TYR A 124 0.761 -12.408 -2.533 1.00 23.41 C ATOM 428 CG TYR A 124 -0.048 -13.372 -1.694 1.00 41.31 C ATOM 429 CD1 TYR A 124 0.533 -14.514 -1.158 1.00 32.21 C ATOM 430 CD2 TYR A 124 -1.393 -13.138 -1.437 1.00 74.42 C ATOM 431 CE1 TYR A 124 -0.203 -15.397 -0.392 1.00 31.32 C ATOM 432 CE2 TYR A 124 -2.137 -14.015 -0.671 1.00 22.22 C ATOM 433 CZ TYR A 124 -1.537 -15.143 -0.151 1.00 33.41 C ATOM 434 OH TYR A 124 -2.273 -16.020 0.613 1.00 14.20 O ATOM 0 H TYR A 124 2.549 -13.198 -0.934 1.00 71.51 H new ATOM 0 HA TYR A 124 2.067 -10.710 -2.364 1.00 61.11 H new ATOM 0 HB2 TYR A 124 0.082 -11.810 -3.141 1.00 23.41 H new ATOM 0 HB3 TYR A 124 1.388 -12.976 -3.220 1.00 23.41 H new ATOM 0 HD1 TYR A 124 1.578 -14.715 -1.343 1.00 32.21 H new ATOM 0 HD2 TYR A 124 -1.865 -12.256 -1.843 1.00 74.42 H new ATOM 0 HE1 TYR A 124 0.264 -16.281 0.016 1.00 31.32 H new ATOM 0 HE2 TYR A 124 -3.182 -13.819 -0.481 1.00 22.22 H new ATOM 0 HH TYR A 124 -3.194 -15.695 0.688 1.00 14.20 H new ATOM 444 N CYS A 125 0.283 -9.608 -0.971 1.00 14.13 N ATOM 445 CA CYS A 125 -0.536 -8.843 -0.038 1.00 41.42 C ATOM 446 C CYS A 125 -1.874 -9.534 0.205 1.00 32.22 C ATOM 447 O CYS A 125 -2.893 -9.160 -0.376 1.00 1.32 O ATOM 448 CB CYS A 125 -0.770 -7.429 -0.574 1.00 51.22 C ATOM 449 SG CYS A 125 0.386 -6.184 0.083 1.00 51.41 S ATOM 0 H CYS A 125 0.407 -9.167 -1.883 1.00 14.13 H new ATOM 0 HA CYS A 125 -0.001 -8.782 0.910 1.00 41.42 H new ATOM 0 HB2 CYS A 125 -0.690 -7.446 -1.661 1.00 51.22 H new ATOM 0 HB3 CYS A 125 -1.789 -7.125 -0.334 1.00 51.22 H new ATOM 454 N ARG A 126 -1.863 -10.545 1.068 1.00 72.10 N ATOM 455 CA ARG A 126 -3.075 -11.290 1.388 1.00 51.22 C ATOM 456 C ARG A 126 -4.207 -10.344 1.778 1.00 73.13 C ATOM 457 O ARG A 126 -5.382 -10.645 1.566 1.00 64.21 O ATOM 458 CB ARG A 126 -2.807 -12.278 2.525 1.00 51.34 C ATOM 459 CG ARG A 126 -1.968 -11.697 3.651 1.00 11.11 C ATOM 460 CD ARG A 126 -2.254 -12.391 4.974 1.00 52.14 C ATOM 461 NE ARG A 126 -2.126 -13.842 4.869 1.00 1.13 N ATOM 462 CZ ARG A 126 -2.678 -14.692 5.727 1.00 35.13 C ATOM 463 NH1 ARG A 126 -3.394 -14.239 6.748 1.00 44.35 N ATOM 464 NH2 ARG A 126 -2.517 -15.999 5.565 1.00 24.24 N ATOM 0 H ARG A 126 -1.028 -10.867 1.558 1.00 72.10 H new ATOM 0 HA ARG A 126 -3.377 -11.843 0.499 1.00 51.22 H new ATOM 0 HB2 ARG A 126 -3.759 -12.618 2.931 1.00 51.34 H new ATOM 0 HB3 ARG A 126 -2.301 -13.155 2.121 1.00 51.34 H new ATOM 0 HG2 ARG A 126 -0.910 -11.797 3.407 1.00 11.11 H new ATOM 0 HG3 ARG A 126 -2.173 -10.631 3.746 1.00 11.11 H new ATOM 0 HD2 ARG A 126 -1.566 -12.020 5.734 1.00 52.14 H new ATOM 0 HD3 ARG A 126 -3.261 -12.139 5.305 1.00 52.14 H new ATOM 0 HE ARG A 126 -1.583 -14.223 4.094 1.00 1.13 H new ATOM 0 HH11 ARG A 126 -3.522 -13.235 6.876 1.00 44.35 H new ATOM 0 HH12 ARG A 126 -3.817 -14.895 7.405 1.00 44.35 H new ATOM 0 HH21 ARG A 126 -1.969 -16.352 4.781 1.00 24.24 H new ATOM 0 HH22 ARG A 126 -2.942 -16.651 6.225 1.00 24.24 H new TER 478 ARG A 126