USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 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= -0.582 USER MOD Single : A 98 ASN : amide:sc= 0.0631 X(o=0.063,f=0) USER MOD Single : A 99 SER OG : rot 3:sc= 1.25 USER MOD Single : A 101 LYS NZ :NH3+ 145:sc= -0.482 (180deg=-2.66!) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.501 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.393 0.094 -0.040 1.00 62.23 N ATOM 2 CA CYS A 93 2.162 0.063 -1.279 1.00 34.32 C ATOM 3 C CYS A 93 1.305 -0.440 -2.438 1.00 25.03 C ATOM 4 O CYS A 93 1.157 0.238 -3.454 1.00 52.51 O ATOM 5 CB CYS A 93 3.394 -0.829 -1.117 1.00 22.14 C ATOM 6 SG CYS A 93 4.799 -0.355 -2.175 1.00 22.31 S ATOM 0 HA CYS A 93 2.485 1.080 -1.503 1.00 34.32 H new ATOM 0 HB2 CYS A 93 3.713 -0.804 -0.075 1.00 22.14 H new ATOM 0 HB3 CYS A 93 3.116 -1.859 -1.341 1.00 22.14 H new ATOM 11 N VAL A 94 0.744 -1.634 -2.277 1.00 20.22 N ATOM 12 CA VAL A 94 -0.098 -2.228 -3.308 1.00 55.01 C ATOM 13 C VAL A 94 -1.531 -2.399 -2.816 1.00 32.31 C ATOM 14 O VAL A 94 -1.812 -2.249 -1.627 1.00 71.13 O ATOM 15 CB VAL A 94 0.446 -3.597 -3.758 1.00 35.03 C ATOM 16 CG1 VAL A 94 -0.270 -4.722 -3.026 1.00 24.43 C ATOM 17 CG2 VAL A 94 0.306 -3.757 -5.264 1.00 42.41 C ATOM 0 H VAL A 94 0.857 -2.209 -1.442 1.00 20.22 H new ATOM 0 HA VAL A 94 -0.088 -1.545 -4.157 1.00 55.01 H new ATOM 0 HB VAL A 94 1.506 -3.648 -3.507 1.00 35.03 H new ATOM 0 HG11 VAL A 94 0.127 -5.682 -3.356 1.00 24.43 H new ATOM 0 HG12 VAL A 94 -0.114 -4.615 -1.953 1.00 24.43 H new ATOM 0 HG13 VAL A 94 -1.337 -4.677 -3.244 1.00 24.43 H new ATOM 0 HG21 VAL A 94 0.695 -4.730 -5.564 1.00 42.41 H new ATOM 0 HG22 VAL A 94 -0.746 -3.686 -5.541 1.00 42.41 H new ATOM 0 HG23 VAL A 94 0.868 -2.970 -5.767 1.00 42.41 H new ATOM 27 N ALA A 95 -2.434 -2.715 -3.738 1.00 71.35 N ATOM 28 CA ALA A 95 -3.838 -2.910 -3.398 1.00 40.13 C ATOM 29 C ALA A 95 -4.024 -4.141 -2.518 1.00 1.03 C ATOM 30 O ALA A 95 -4.159 -4.031 -1.299 1.00 35.14 O ATOM 31 CB ALA A 95 -4.675 -3.032 -4.663 1.00 15.33 C ATOM 0 H ALA A 95 -2.218 -2.842 -4.727 1.00 71.35 H new ATOM 0 HA ALA A 95 -4.174 -2.039 -2.835 1.00 40.13 H new ATOM 0 HB1 ALA A 95 -5.721 -3.177 -4.394 1.00 15.33 H new ATOM 0 HB2 ALA A 95 -4.575 -2.122 -5.254 1.00 15.33 H new ATOM 0 HB3 ALA A 95 -4.329 -3.884 -5.248 1.00 15.33 H new ATOM 37 N THR A 96 -4.030 -5.314 -3.143 1.00 33.54 N ATOM 38 CA THR A 96 -4.202 -6.566 -2.416 1.00 64.21 C ATOM 39 C THR A 96 -4.205 -7.758 -3.367 1.00 11.30 C ATOM 40 O THR A 96 -4.990 -7.805 -4.314 1.00 61.53 O ATOM 41 CB THR A 96 -5.510 -6.569 -1.603 1.00 24.23 C ATOM 42 OG1 THR A 96 -6.362 -5.505 -2.041 1.00 63.22 O ATOM 43 CG2 THR A 96 -5.223 -6.416 -0.117 1.00 20.45 C ATOM 0 H THR A 96 -3.918 -5.423 -4.151 1.00 33.54 H new ATOM 0 HA THR A 96 -3.358 -6.652 -1.732 1.00 64.21 H new ATOM 0 HB THR A 96 -6.010 -7.524 -1.765 1.00 24.23 H new ATOM 0 HG1 THR A 96 -7.192 -5.515 -1.520 1.00 63.22 H new ATOM 0 HG21 THR A 96 -6.162 -6.421 0.437 1.00 20.45 H new ATOM 0 HG22 THR A 96 -4.598 -7.243 0.220 1.00 20.45 H new ATOM 0 HG23 THR A 96 -4.703 -5.474 0.058 1.00 20.45 H new ATOM 51 N ARG A 97 -3.324 -8.718 -3.108 1.00 21.21 N ATOM 52 CA ARG A 97 -3.226 -9.910 -3.942 1.00 24.12 C ATOM 53 C ARG A 97 -3.135 -9.535 -5.418 1.00 42.20 C ATOM 54 O ARG A 97 -3.710 -10.204 -6.275 1.00 51.11 O ATOM 55 CB ARG A 97 -4.432 -10.822 -3.710 1.00 1.24 C ATOM 56 CG ARG A 97 -4.197 -12.263 -4.132 1.00 45.32 C ATOM 57 CD ARG A 97 -5.396 -12.828 -4.877 1.00 0.22 C ATOM 58 NE ARG A 97 -5.726 -12.039 -6.061 1.00 33.40 N ATOM 59 CZ ARG A 97 -6.709 -12.349 -6.900 1.00 23.33 C ATOM 60 NH1 ARG A 97 -7.453 -13.425 -6.685 1.00 55.00 N ATOM 61 NH2 ARG A 97 -6.948 -11.582 -7.956 1.00 31.15 N ATOM 0 H ARG A 97 -2.668 -8.694 -2.327 1.00 21.21 H new ATOM 0 HA ARG A 97 -2.317 -10.443 -3.664 1.00 24.12 H new ATOM 0 HB2 ARG A 97 -4.695 -10.800 -2.652 1.00 1.24 H new ATOM 0 HB3 ARG A 97 -5.287 -10.426 -4.259 1.00 1.24 H new ATOM 0 HG2 ARG A 97 -3.313 -12.318 -4.768 1.00 45.32 H new ATOM 0 HG3 ARG A 97 -3.994 -12.873 -3.252 1.00 45.32 H new ATOM 0 HD2 ARG A 97 -5.187 -13.856 -5.173 1.00 0.22 H new ATOM 0 HD3 ARG A 97 -6.257 -12.857 -4.209 1.00 0.22 H new ATOM 0 HE ARG A 97 -5.172 -11.205 -6.254 1.00 33.40 H new ATOM 0 HH11 ARG A 97 -7.272 -14.017 -5.874 1.00 55.00 H new ATOM 0 HH12 ARG A 97 -8.207 -13.661 -7.330 1.00 55.00 H new ATOM 0 HH21 ARG A 97 -6.377 -10.754 -8.124 1.00 31.15 H new ATOM 0 HH22 ARG A 97 -7.703 -11.821 -8.599 1.00 31.15 H new ATOM 75 N ASN A 98 -2.408 -8.460 -5.706 1.00 54.34 N ATOM 76 CA ASN A 98 -2.243 -7.995 -7.079 1.00 12.53 C ATOM 77 C ASN A 98 -0.773 -8.011 -7.485 1.00 62.44 C ATOM 78 O ASN A 98 -0.357 -8.818 -8.317 1.00 74.31 O ATOM 79 CB ASN A 98 -2.810 -6.582 -7.232 1.00 51.31 C ATOM 80 CG ASN A 98 -4.096 -6.559 -8.036 1.00 44.24 C ATOM 81 OD1 ASN A 98 -4.144 -6.003 -9.134 1.00 34.02 O ATOM 82 ND2 ASN A 98 -5.145 -7.164 -7.492 1.00 63.31 N ATOM 0 H ASN A 98 -1.924 -7.895 -5.008 1.00 54.34 H new ATOM 0 HA ASN A 98 -2.790 -8.672 -7.734 1.00 12.53 H new ATOM 0 HB2 ASN A 98 -2.994 -6.159 -6.245 1.00 51.31 H new ATOM 0 HB3 ASN A 98 -2.069 -5.947 -7.718 1.00 51.31 H new ATOM 0 HD21 ASN A 98 -6.037 -7.181 -7.986 1.00 63.31 H new ATOM 0 HD22 ASN A 98 -5.059 -7.612 -6.580 1.00 63.31 H new ATOM 89 N SER A 99 0.010 -7.116 -6.893 1.00 11.45 N ATOM 90 CA SER A 99 1.434 -7.025 -7.195 1.00 55.01 C ATOM 91 C SER A 99 2.163 -6.206 -6.135 1.00 1.41 C ATOM 92 O SER A 99 2.557 -5.064 -6.378 1.00 21.43 O ATOM 93 CB SER A 99 1.644 -6.398 -8.575 1.00 24.42 C ATOM 94 OG SER A 99 1.307 -7.310 -9.606 1.00 23.11 O ATOM 0 H SER A 99 -0.318 -6.443 -6.201 1.00 11.45 H new ATOM 0 HA SER A 99 1.846 -8.034 -7.195 1.00 55.01 H new ATOM 0 HB2 SER A 99 1.034 -5.499 -8.666 1.00 24.42 H new ATOM 0 HB3 SER A 99 2.684 -6.090 -8.683 1.00 24.42 H new ATOM 0 HG SER A 99 0.968 -8.140 -9.211 1.00 23.11 H new ATOM 100 N CYS A 100 2.340 -6.796 -4.958 1.00 33.03 N ATOM 101 CA CYS A 100 3.021 -6.123 -3.859 1.00 10.04 C ATOM 102 C CYS A 100 4.133 -5.217 -4.381 1.00 33.33 C ATOM 103 O CYS A 100 4.255 -4.064 -3.968 1.00 21.05 O ATOM 104 CB CYS A 100 3.601 -7.151 -2.884 1.00 54.45 C ATOM 105 SG CYS A 100 2.614 -7.379 -1.370 1.00 73.15 S ATOM 0 H CYS A 100 2.021 -7.740 -4.741 1.00 33.03 H new ATOM 0 HA CYS A 100 2.290 -5.507 -3.335 1.00 10.04 H new ATOM 0 HB2 CYS A 100 3.690 -8.110 -3.394 1.00 54.45 H new ATOM 0 HB3 CYS A 100 4.609 -6.843 -2.605 1.00 54.45 H new ATOM 110 N LYS A 101 4.941 -5.748 -5.292 1.00 41.21 N ATOM 111 CA LYS A 101 6.042 -4.989 -5.873 1.00 42.12 C ATOM 112 C LYS A 101 6.177 -5.281 -7.364 1.00 54.54 C ATOM 113 O LYS A 101 5.861 -6.372 -7.839 1.00 25.02 O ATOM 114 CB LYS A 101 7.353 -5.323 -5.157 1.00 52.13 C ATOM 115 CG LYS A 101 7.934 -6.670 -5.549 1.00 73.52 C ATOM 116 CD LYS A 101 9.105 -6.516 -6.505 1.00 74.32 C ATOM 117 CE LYS A 101 10.283 -5.826 -5.836 1.00 63.02 C ATOM 118 NZ LYS A 101 10.624 -6.453 -4.529 1.00 63.02 N ATOM 0 H LYS A 101 4.854 -6.701 -5.644 1.00 41.21 H new ATOM 0 HA LYS A 101 5.825 -3.928 -5.746 1.00 42.12 H new ATOM 0 HB2 LYS A 101 8.084 -4.544 -5.374 1.00 52.13 H new ATOM 0 HB3 LYS A 101 7.183 -5.310 -4.080 1.00 52.13 H new ATOM 0 HG2 LYS A 101 8.261 -7.200 -4.655 1.00 73.52 H new ATOM 0 HG3 LYS A 101 7.160 -7.279 -6.016 1.00 73.52 H new ATOM 0 HD2 LYS A 101 9.413 -7.497 -6.865 1.00 74.32 H new ATOM 0 HD3 LYS A 101 8.792 -5.941 -7.376 1.00 74.32 H new ATOM 0 HE2 LYS A 101 11.150 -5.867 -6.495 1.00 63.02 H new ATOM 0 HE3 LYS A 101 10.048 -4.773 -5.683 1.00 63.02 H new ATOM 0 HZ1 LYS A 101 11.654 -6.422 -4.387 1.00 63.02 H new ATOM 0 HZ2 LYS A 101 10.153 -5.933 -3.761 1.00 63.02 H new ATOM 0 HZ3 LYS A 101 10.304 -7.443 -4.525 1.00 63.02 H new ATOM 132 N PRO A 102 6.657 -4.284 -8.122 1.00 52.53 N ATOM 133 CA PRO A 102 6.846 -4.410 -9.570 1.00 72.55 C ATOM 134 C PRO A 102 7.985 -5.360 -9.925 1.00 72.24 C ATOM 135 O PRO A 102 9.015 -4.940 -10.452 1.00 12.15 O ATOM 136 CB PRO A 102 7.183 -2.984 -10.011 1.00 14.44 C ATOM 137 CG PRO A 102 7.762 -2.340 -8.798 1.00 53.14 C ATOM 138 CD PRO A 102 7.053 -2.956 -7.624 1.00 11.31 C ATOM 0 HA PRO A 102 5.965 -4.825 -10.061 1.00 72.55 H new ATOM 0 HB2 PRO A 102 7.894 -2.983 -10.838 1.00 14.44 H new ATOM 0 HB3 PRO A 102 6.294 -2.455 -10.354 1.00 14.44 H new ATOM 0 HG2 PRO A 102 8.837 -2.513 -8.740 1.00 53.14 H new ATOM 0 HG3 PRO A 102 7.614 -1.260 -8.821 1.00 53.14 H new ATOM 0 HD2 PRO A 102 7.706 -3.031 -6.755 1.00 11.31 H new ATOM 0 HD3 PRO A 102 6.188 -2.366 -7.322 1.00 11.31 H new ATOM 146 N ALA A 103 7.792 -6.643 -9.634 1.00 42.44 N ATOM 147 CA ALA A 103 8.803 -7.652 -9.925 1.00 74.04 C ATOM 148 C ALA A 103 8.494 -8.961 -9.206 1.00 3.20 C ATOM 149 O ALA A 103 8.897 -10.035 -9.651 1.00 44.34 O ATOM 150 CB ALA A 103 10.183 -7.145 -9.535 1.00 31.15 C ATOM 0 H ALA A 103 6.945 -7.007 -9.197 1.00 42.44 H new ATOM 0 HA ALA A 103 8.790 -7.845 -10.998 1.00 74.04 H new ATOM 0 HB1 ALA A 103 10.928 -7.909 -9.758 1.00 31.15 H new ATOM 0 HB2 ALA A 103 10.411 -6.240 -10.099 1.00 31.15 H new ATOM 0 HB3 ALA A 103 10.201 -6.922 -8.468 1.00 31.15 H new ATOM 156 N ALA A 104 7.778 -8.863 -8.091 1.00 32.11 N ATOM 157 CA ALA A 104 7.415 -10.040 -7.311 1.00 14.42 C ATOM 158 C ALA A 104 6.410 -9.686 -6.219 1.00 42.13 C ATOM 159 O ALA A 104 5.581 -8.793 -6.391 1.00 42.23 O ATOM 160 CB ALA A 104 8.657 -10.673 -6.702 1.00 72.54 C ATOM 0 H ALA A 104 7.438 -7.981 -7.708 1.00 32.11 H new ATOM 0 HA ALA A 104 6.945 -10.759 -7.982 1.00 14.42 H new ATOM 0 HB1 ALA A 104 8.371 -11.551 -6.122 1.00 72.54 H new ATOM 0 HB2 ALA A 104 9.341 -10.970 -7.497 1.00 72.54 H new ATOM 0 HB3 ALA A 104 9.150 -9.952 -6.050 1.00 72.54 H new ATOM 166 N ALA A 105 6.490 -10.393 -5.097 1.00 10.44 N ATOM 167 CA ALA A 105 5.589 -10.152 -3.977 1.00 14.13 C ATOM 168 C ALA A 105 6.349 -9.628 -2.763 1.00 33.21 C ATOM 169 O ALA A 105 6.819 -10.404 -1.931 1.00 14.30 O ATOM 170 CB ALA A 105 4.836 -11.426 -3.621 1.00 44.14 C ATOM 0 H ALA A 105 7.169 -11.137 -4.939 1.00 10.44 H new ATOM 0 HA ALA A 105 4.870 -9.390 -4.279 1.00 14.13 H new ATOM 0 HB1 ALA A 105 4.167 -11.231 -2.783 1.00 44.14 H new ATOM 0 HB2 ALA A 105 4.254 -11.757 -4.481 1.00 44.14 H new ATOM 0 HB3 ALA A 105 5.548 -12.204 -3.344 1.00 44.14 H new ATOM 176 N ALA A 106 6.466 -8.308 -2.669 1.00 2.33 N ATOM 177 CA ALA A 106 7.168 -7.681 -1.556 1.00 3.23 C ATOM 178 C ALA A 106 6.598 -6.299 -1.255 1.00 74.10 C ATOM 179 O ALA A 106 7.155 -5.282 -1.670 1.00 35.20 O ATOM 180 CB ALA A 106 8.657 -7.585 -1.857 1.00 74.13 C ATOM 0 H ALA A 106 6.084 -7.652 -3.350 1.00 2.33 H new ATOM 0 HA ALA A 106 7.026 -8.304 -0.673 1.00 3.23 H new ATOM 0 HB1 ALA A 106 9.168 -7.115 -1.017 1.00 74.13 H new ATOM 0 HB2 ALA A 106 9.062 -8.585 -2.014 1.00 74.13 H new ATOM 0 HB3 ALA A 106 8.809 -6.987 -2.755 1.00 74.13 H new ATOM 186 N CYS A 107 5.483 -6.269 -0.532 1.00 2.12 N ATOM 187 CA CYS A 107 4.836 -5.012 -0.176 1.00 74.12 C ATOM 188 C CYS A 107 5.814 -4.076 0.527 1.00 43.33 C ATOM 189 O CYS A 107 6.901 -4.488 0.935 1.00 53.53 O ATOM 190 CB CYS A 107 3.627 -5.274 0.725 1.00 70.05 C ATOM 191 SG CYS A 107 2.300 -6.236 -0.072 1.00 45.50 S ATOM 0 H CYS A 107 5.009 -7.101 -0.181 1.00 2.12 H new ATOM 0 HA CYS A 107 4.499 -4.533 -1.095 1.00 74.12 H new ATOM 0 HB2 CYS A 107 3.960 -5.805 1.617 1.00 70.05 H new ATOM 0 HB3 CYS A 107 3.220 -4.318 1.056 1.00 70.05 H new ATOM 196 N CYS A 108 5.421 -2.814 0.665 1.00 44.10 N ATOM 197 CA CYS A 108 6.262 -1.818 1.318 1.00 42.21 C ATOM 198 C CYS A 108 5.515 -1.143 2.465 1.00 42.35 C ATOM 199 O CYS A 108 6.128 -0.605 3.387 1.00 20.32 O ATOM 200 CB CYS A 108 6.723 -0.767 0.306 1.00 3.11 C ATOM 201 SG CYS A 108 6.504 -1.262 -1.433 1.00 72.51 S ATOM 0 H CYS A 108 4.525 -2.457 0.333 1.00 44.10 H new ATOM 0 HA CYS A 108 7.135 -2.327 1.726 1.00 42.21 H new ATOM 0 HB2 CYS A 108 6.172 0.157 0.482 1.00 3.11 H new ATOM 0 HB3 CYS A 108 7.776 -0.548 0.480 1.00 3.11 H new ATOM 206 N ASP A 109 4.189 -1.175 2.399 1.00 12.10 N ATOM 207 CA ASP A 109 3.357 -0.568 3.432 1.00 43.32 C ATOM 208 C ASP A 109 3.809 -1.007 4.821 1.00 4.41 C ATOM 209 O ASP A 109 3.942 -2.196 5.111 1.00 55.21 O ATOM 210 CB ASP A 109 1.889 -0.939 3.219 1.00 62.45 C ATOM 211 CG ASP A 109 0.956 0.234 3.446 1.00 30.50 C ATOM 212 OD1 ASP A 109 0.651 0.529 4.620 1.00 15.10 O ATOM 213 OD2 ASP A 109 0.530 0.855 2.450 1.00 43.41 O ATOM 0 H ASP A 109 3.667 -1.615 1.641 1.00 12.10 H new ATOM 0 HA ASP A 109 3.464 0.514 3.360 1.00 43.32 H new ATOM 0 HB2 ASP A 109 1.756 -1.314 2.204 1.00 62.45 H new ATOM 0 HB3 ASP A 109 1.620 -1.750 3.896 1.00 62.45 H new ATOM 218 N PRO A 110 4.054 -0.025 5.702 1.00 52.12 N ATOM 219 CA PRO A 110 4.495 -0.285 7.075 1.00 25.31 C ATOM 220 C PRO A 110 3.397 -0.911 7.928 1.00 4.24 C ATOM 221 O PRO A 110 3.635 -1.878 8.651 1.00 70.54 O ATOM 222 CB PRO A 110 4.855 1.106 7.602 1.00 12.21 C ATOM 223 CG PRO A 110 4.034 2.044 6.786 1.00 61.03 C ATOM 224 CD PRO A 110 3.917 1.415 5.425 1.00 62.01 C ATOM 0 HA PRO A 110 5.321 -0.995 7.110 1.00 25.31 H new ATOM 0 HB2 PRO A 110 4.625 1.199 8.663 1.00 12.21 H new ATOM 0 HB3 PRO A 110 5.920 1.309 7.488 1.00 12.21 H new ATOM 0 HG2 PRO A 110 3.051 2.193 7.233 1.00 61.03 H new ATOM 0 HG3 PRO A 110 4.507 3.024 6.724 1.00 61.03 H new ATOM 0 HD2 PRO A 110 2.960 1.645 4.957 1.00 62.01 H new ATOM 0 HD3 PRO A 110 4.695 1.770 4.750 1.00 62.01 H new ATOM 232 N ALA A 111 2.195 -0.352 7.840 1.00 72.12 N ATOM 233 CA ALA A 111 1.060 -0.857 8.602 1.00 33.20 C ATOM 234 C ALA A 111 0.602 -2.212 8.073 1.00 63.22 C ATOM 235 O ALA A 111 0.078 -3.037 8.821 1.00 2.41 O ATOM 236 CB ALA A 111 -0.088 0.141 8.564 1.00 42.21 C ATOM 0 H ALA A 111 1.982 0.451 7.248 1.00 72.12 H new ATOM 0 HA ALA A 111 1.379 -0.989 9.636 1.00 33.20 H new ATOM 0 HB1 ALA A 111 -0.929 -0.250 9.137 1.00 42.21 H new ATOM 0 HB2 ALA A 111 0.238 1.087 8.996 1.00 42.21 H new ATOM 0 HB3 ALA A 111 -0.397 0.301 7.531 1.00 42.21 H new ATOM 242 N ALA A 112 0.804 -2.435 6.778 1.00 34.22 N ATOM 243 CA ALA A 112 0.413 -3.691 6.150 1.00 51.15 C ATOM 244 C ALA A 112 1.585 -4.665 6.094 1.00 52.12 C ATOM 245 O ALA A 112 2.701 -4.331 6.490 1.00 44.21 O ATOM 246 CB ALA A 112 -0.130 -3.435 4.751 1.00 1.44 C ATOM 0 H ALA A 112 1.236 -1.763 6.144 1.00 34.22 H new ATOM 0 HA ALA A 112 -0.372 -4.143 6.756 1.00 51.15 H new ATOM 0 HB1 ALA A 112 -0.418 -4.382 4.294 1.00 1.44 H new ATOM 0 HB2 ALA A 112 -1.000 -2.782 4.812 1.00 1.44 H new ATOM 0 HB3 ALA A 112 0.639 -2.958 4.144 1.00 1.44 H new ATOM 252 N SER A 113 1.323 -5.871 5.600 1.00 10.03 N ATOM 253 CA SER A 113 2.356 -6.895 5.497 1.00 34.42 C ATOM 254 C SER A 113 1.859 -8.087 4.685 1.00 61.43 C ATOM 255 O SER A 113 0.919 -8.776 5.082 1.00 20.41 O ATOM 256 CB SER A 113 2.786 -7.357 6.891 1.00 64.44 C ATOM 257 OG SER A 113 3.353 -8.655 6.845 1.00 65.21 O ATOM 0 H SER A 113 0.405 -6.163 5.265 1.00 10.03 H new ATOM 0 HA SER A 113 3.215 -6.461 4.985 1.00 34.42 H new ATOM 0 HB2 SER A 113 3.510 -6.655 7.303 1.00 64.44 H new ATOM 0 HB3 SER A 113 1.925 -7.356 7.560 1.00 64.44 H new ATOM 0 HG SER A 113 3.621 -8.927 7.748 1.00 65.21 H new ATOM 263 N CYS A 114 2.498 -8.325 3.544 1.00 55.12 N ATOM 264 CA CYS A 114 2.122 -9.432 2.673 1.00 24.52 C ATOM 265 C CYS A 114 2.235 -10.765 3.409 1.00 43.24 C ATOM 266 O CYS A 114 2.472 -10.801 4.616 1.00 34.14 O ATOM 267 CB CYS A 114 3.007 -9.450 1.425 1.00 2.21 C ATOM 268 SG CYS A 114 2.779 -8.011 0.332 1.00 53.33 S ATOM 0 H CYS A 114 3.279 -7.766 3.201 1.00 55.12 H new ATOM 0 HA CYS A 114 1.084 -9.289 2.372 1.00 24.52 H new ATOM 0 HB2 CYS A 114 4.051 -9.497 1.734 1.00 2.21 H new ATOM 0 HB3 CYS A 114 2.801 -10.359 0.859 1.00 2.21 H new ATOM 273 N TYR A 115 2.065 -11.857 2.672 1.00 41.11 N ATOM 274 CA TYR A 115 2.146 -13.191 3.254 1.00 74.43 C ATOM 275 C TYR A 115 3.035 -14.100 2.411 1.00 61.30 C ATOM 276 O TYR A 115 2.726 -14.395 1.256 1.00 14.30 O ATOM 277 CB TYR A 115 0.748 -13.801 3.379 1.00 3.15 C ATOM 278 CG TYR A 115 0.750 -15.213 3.919 1.00 20.25 C ATOM 279 CD1 TYR A 115 1.002 -16.296 3.087 1.00 62.23 C ATOM 280 CD2 TYR A 115 0.500 -15.464 5.263 1.00 23.21 C ATOM 281 CE1 TYR A 115 1.004 -17.588 3.576 1.00 70.22 C ATOM 282 CE2 TYR A 115 0.502 -16.753 5.761 1.00 15.23 C ATOM 283 CZ TYR A 115 0.753 -17.811 4.914 1.00 64.34 C ATOM 284 OH TYR A 115 0.756 -19.097 5.405 1.00 54.30 O ATOM 0 H TYR A 115 1.870 -11.844 1.671 1.00 41.11 H new ATOM 0 HA TYR A 115 2.587 -13.101 4.247 1.00 74.43 H new ATOM 0 HB2 TYR A 115 0.143 -13.172 4.032 1.00 3.15 H new ATOM 0 HB3 TYR A 115 0.270 -13.796 2.400 1.00 3.15 H new ATOM 0 HD1 TYR A 115 1.200 -16.125 2.039 1.00 62.23 H new ATOM 0 HD2 TYR A 115 0.301 -14.638 5.929 1.00 23.21 H new ATOM 0 HE1 TYR A 115 1.201 -18.419 2.915 1.00 70.22 H new ATOM 0 HE2 TYR A 115 0.308 -16.931 6.808 1.00 15.23 H new ATOM 0 HH TYR A 115 0.563 -19.081 6.366 1.00 54.30 H new ATOM 294 N CYS A 116 4.142 -14.543 2.998 1.00 42.23 N ATOM 295 CA CYS A 116 5.079 -15.418 2.304 1.00 75.55 C ATOM 296 C CYS A 116 4.498 -16.821 2.147 1.00 53.11 C ATOM 297 O CYS A 116 4.187 -17.489 3.133 1.00 14.22 O ATOM 298 CB CYS A 116 6.405 -15.486 3.063 1.00 40.11 C ATOM 299 SG CYS A 116 7.154 -13.859 3.397 1.00 33.25 S ATOM 0 H CYS A 116 4.412 -14.310 3.954 1.00 42.23 H new ATOM 0 HA CYS A 116 5.257 -15.003 1.312 1.00 75.55 H new ATOM 0 HB2 CYS A 116 6.243 -16.001 4.010 1.00 40.11 H new ATOM 0 HB3 CYS A 116 7.110 -16.088 2.489 1.00 40.11 H new ATOM 304 N ARG A 117 4.355 -17.260 0.901 1.00 73.32 N ATOM 305 CA ARG A 117 3.811 -18.582 0.615 1.00 73.34 C ATOM 306 C ARG A 117 4.915 -19.543 0.184 1.00 21.21 C ATOM 307 O ARG A 117 4.839 -20.746 0.436 1.00 72.04 O ATOM 308 CB ARG A 117 2.744 -18.492 -0.478 1.00 73.40 C ATOM 309 CG ARG A 117 2.668 -17.129 -1.145 1.00 44.21 C ATOM 310 CD ARG A 117 3.752 -16.964 -2.199 1.00 52.24 C ATOM 311 NE ARG A 117 3.304 -17.403 -3.518 1.00 54.32 N ATOM 312 CZ ARG A 117 2.395 -16.755 -4.239 1.00 34.05 C ATOM 313 NH1 ARG A 117 1.840 -15.645 -3.770 1.00 64.32 N ATOM 314 NH2 ARG A 117 2.039 -17.217 -5.430 1.00 75.14 N ATOM 0 H ARG A 117 4.608 -16.720 0.074 1.00 73.32 H new ATOM 0 HA ARG A 117 3.355 -18.965 1.528 1.00 73.34 H new ATOM 0 HB2 ARG A 117 2.949 -19.247 -1.237 1.00 73.40 H new ATOM 0 HB3 ARG A 117 1.772 -18.730 -0.046 1.00 73.40 H new ATOM 0 HG2 ARG A 117 1.688 -17.002 -1.606 1.00 44.21 H new ATOM 0 HG3 ARG A 117 2.769 -16.348 -0.392 1.00 44.21 H new ATOM 0 HD2 ARG A 117 4.054 -15.918 -2.248 1.00 52.24 H new ATOM 0 HD3 ARG A 117 4.632 -17.536 -1.906 1.00 52.24 H new ATOM 0 HE ARG A 117 3.711 -18.253 -3.907 1.00 54.32 H new ATOM 0 HH11 ARG A 117 2.111 -15.287 -2.854 1.00 64.32 H new ATOM 0 HH12 ARG A 117 1.143 -15.150 -4.325 1.00 64.32 H new ATOM 0 HH21 ARG A 117 2.463 -18.071 -5.793 1.00 75.14 H new ATOM 0 HH22 ARG A 117 1.341 -16.719 -5.983 1.00 75.14 H new ATOM 328 N PHE A 118 5.941 -19.004 -0.466 1.00 71.14 N ATOM 329 CA PHE A 118 7.060 -19.813 -0.933 1.00 65.54 C ATOM 330 C PHE A 118 6.769 -20.402 -2.311 1.00 1.41 C ATOM 331 O PHE A 118 7.671 -20.559 -3.135 1.00 13.15 O ATOM 332 CB PHE A 118 7.355 -20.938 0.062 1.00 54.12 C ATOM 333 CG PHE A 118 8.805 -21.326 0.117 1.00 54.24 C ATOM 334 CD1 PHE A 118 9.775 -20.387 0.428 1.00 62.15 C ATOM 335 CD2 PHE A 118 9.197 -22.629 -0.142 1.00 71.22 C ATOM 336 CE1 PHE A 118 11.110 -20.741 0.478 1.00 61.53 C ATOM 337 CE2 PHE A 118 10.530 -22.990 -0.093 1.00 45.50 C ATOM 338 CZ PHE A 118 11.488 -22.044 0.218 1.00 21.44 C ATOM 0 H PHE A 118 6.020 -18.010 -0.681 1.00 71.14 H new ATOM 0 HA PHE A 118 7.934 -19.167 -1.010 1.00 65.54 H new ATOM 0 HB2 PHE A 118 7.033 -20.627 1.056 1.00 54.12 H new ATOM 0 HB3 PHE A 118 6.763 -21.813 -0.206 1.00 54.12 H new ATOM 0 HD1 PHE A 118 9.485 -19.367 0.634 1.00 62.15 H new ATOM 0 HD2 PHE A 118 8.452 -23.372 -0.385 1.00 71.22 H new ATOM 0 HE1 PHE A 118 11.857 -20.000 0.720 1.00 61.53 H new ATOM 0 HE2 PHE A 118 10.822 -24.009 -0.297 1.00 45.50 H new ATOM 0 HZ PHE A 118 12.531 -22.323 0.258 1.00 21.44 H new ATOM 348 N PHE A 119 5.503 -20.725 -2.554 1.00 24.43 N ATOM 349 CA PHE A 119 5.092 -21.298 -3.830 1.00 40.23 C ATOM 350 C PHE A 119 5.731 -20.546 -4.994 1.00 72.15 C ATOM 351 O PHE A 119 6.134 -21.148 -5.990 1.00 33.33 O ATOM 352 CB PHE A 119 3.568 -21.264 -3.961 1.00 51.42 C ATOM 353 CG PHE A 119 3.006 -22.423 -4.733 1.00 65.23 C ATOM 354 CD1 PHE A 119 3.239 -23.725 -4.321 1.00 22.24 C ATOM 355 CD2 PHE A 119 2.246 -22.211 -5.872 1.00 63.13 C ATOM 356 CE1 PHE A 119 2.724 -24.795 -5.029 1.00 13.44 C ATOM 357 CE2 PHE A 119 1.728 -23.276 -6.584 1.00 31.40 C ATOM 358 CZ PHE A 119 1.968 -24.570 -6.162 1.00 51.34 C ATOM 0 H PHE A 119 4.744 -20.600 -1.884 1.00 24.43 H new ATOM 0 HA PHE A 119 5.429 -22.334 -3.861 1.00 40.23 H new ATOM 0 HB2 PHE A 119 3.126 -21.253 -2.965 1.00 51.42 H new ATOM 0 HB3 PHE A 119 3.274 -20.335 -4.450 1.00 51.42 H new ATOM 0 HD1 PHE A 119 3.830 -23.906 -3.436 1.00 22.24 H new ATOM 0 HD2 PHE A 119 2.056 -21.202 -6.207 1.00 63.13 H new ATOM 0 HE1 PHE A 119 2.913 -25.805 -4.696 1.00 13.44 H new ATOM 0 HE2 PHE A 119 1.136 -23.097 -7.470 1.00 31.40 H new ATOM 0 HZ PHE A 119 1.565 -25.404 -6.718 1.00 51.34 H new ATOM 368 N ARG A 120 5.819 -19.227 -4.862 1.00 12.42 N ATOM 369 CA ARG A 120 6.406 -18.392 -5.903 1.00 4.34 C ATOM 370 C ARG A 120 7.698 -17.743 -5.414 1.00 42.32 C ATOM 371 O ARG A 120 8.396 -17.074 -6.177 1.00 34.11 O ATOM 372 CB ARG A 120 5.415 -17.312 -6.341 1.00 32.43 C ATOM 373 CG ARG A 120 5.468 -16.054 -5.489 1.00 64.43 C ATOM 374 CD ARG A 120 6.295 -14.966 -6.156 1.00 12.44 C ATOM 375 NE ARG A 120 5.548 -13.718 -6.292 1.00 4.34 N ATOM 376 CZ ARG A 120 4.535 -13.556 -7.135 1.00 12.22 C ATOM 377 NH1 ARG A 120 4.149 -14.558 -7.913 1.00 14.25 N ATOM 378 NH2 ARG A 120 3.905 -12.390 -7.201 1.00 11.21 N ATOM 0 H ARG A 120 5.491 -18.713 -4.044 1.00 12.42 H new ATOM 0 HA ARG A 120 6.639 -19.029 -6.756 1.00 4.34 H new ATOM 0 HB2 ARG A 120 5.616 -17.046 -7.379 1.00 32.43 H new ATOM 0 HB3 ARG A 120 4.406 -17.722 -6.306 1.00 32.43 H new ATOM 0 HG2 ARG A 120 4.456 -15.688 -5.314 1.00 64.43 H new ATOM 0 HG3 ARG A 120 5.894 -16.291 -4.514 1.00 64.43 H new ATOM 0 HD2 ARG A 120 7.197 -14.787 -5.572 1.00 12.44 H new ATOM 0 HD3 ARG A 120 6.615 -15.306 -7.141 1.00 12.44 H new ATOM 0 HE ARG A 120 5.820 -12.928 -5.707 1.00 4.34 H new ATOM 0 HH11 ARG A 120 4.631 -15.456 -7.865 1.00 14.25 H new ATOM 0 HH12 ARG A 120 3.371 -14.431 -8.560 1.00 14.25 H new ATOM 0 HH21 ARG A 120 4.199 -11.617 -6.604 1.00 11.21 H new ATOM 0 HH22 ARG A 120 3.127 -12.267 -7.849 1.00 11.21 H new ATOM 392 N SER A 121 8.010 -17.945 -4.138 1.00 1.50 N ATOM 393 CA SER A 121 9.215 -17.376 -3.546 1.00 44.45 C ATOM 394 C SER A 121 9.034 -15.886 -3.269 1.00 73.44 C ATOM 395 O SER A 121 9.818 -15.058 -3.731 1.00 0.13 O ATOM 396 CB SER A 121 10.414 -17.591 -4.472 1.00 61.24 C ATOM 397 OG SER A 121 10.287 -18.802 -5.198 1.00 54.53 O ATOM 0 H SER A 121 7.445 -18.499 -3.494 1.00 1.50 H new ATOM 0 HA SER A 121 9.399 -17.884 -2.599 1.00 44.45 H new ATOM 0 HB2 SER A 121 10.496 -16.754 -5.166 1.00 61.24 H new ATOM 0 HB3 SER A 121 11.332 -17.610 -3.885 1.00 61.24 H new ATOM 0 HG SER A 121 11.065 -18.915 -5.784 1.00 54.53 H new ATOM 403 N ALA A 122 7.993 -15.554 -2.512 1.00 61.54 N ATOM 404 CA ALA A 122 7.708 -14.166 -2.171 1.00 63.24 C ATOM 405 C ALA A 122 6.501 -14.065 -1.245 1.00 50.14 C ATOM 406 O ALA A 122 5.925 -15.077 -0.846 1.00 24.53 O ATOM 407 CB ALA A 122 7.477 -13.349 -3.434 1.00 65.31 C ATOM 0 H ALA A 122 7.333 -16.228 -2.123 1.00 61.54 H new ATOM 0 HA ALA A 122 8.572 -13.762 -1.643 1.00 63.24 H new ATOM 0 HB1 ALA A 122 7.265 -12.314 -3.164 1.00 65.31 H new ATOM 0 HB2 ALA A 122 8.369 -13.386 -4.059 1.00 65.31 H new ATOM 0 HB3 ALA A 122 6.631 -13.761 -3.984 1.00 65.31 H new ATOM 413 N CYS A 123 6.122 -12.837 -0.907 1.00 23.01 N ATOM 414 CA CYS A 123 4.984 -12.603 -0.027 1.00 11.33 C ATOM 415 C CYS A 123 3.946 -11.712 -0.705 1.00 25.34 C ATOM 416 O CYS A 123 4.197 -10.534 -0.962 1.00 33.45 O ATOM 417 CB CYS A 123 5.448 -11.959 1.281 1.00 0.03 C ATOM 418 SG CYS A 123 7.005 -12.643 1.935 1.00 12.32 S ATOM 0 H CYS A 123 6.587 -11.988 -1.230 1.00 23.01 H new ATOM 0 HA CYS A 123 4.523 -13.566 0.193 1.00 11.33 H new ATOM 0 HB2 CYS A 123 5.573 -10.888 1.122 1.00 0.03 H new ATOM 0 HB3 CYS A 123 4.667 -12.081 2.031 1.00 0.03 H new ATOM 423 N TYR A 124 2.782 -12.283 -0.991 1.00 71.30 N ATOM 424 CA TYR A 124 1.707 -11.543 -1.641 1.00 11.22 C ATOM 425 C TYR A 124 0.867 -10.789 -0.614 1.00 40.34 C ATOM 426 O TYR A 124 0.656 -11.263 0.502 1.00 4.14 O ATOM 427 CB TYR A 124 0.818 -12.493 -2.444 1.00 71.35 C ATOM 428 CG TYR A 124 -0.042 -13.391 -1.584 1.00 13.11 C ATOM 429 CD1 TYR A 124 0.494 -14.513 -0.964 1.00 33.00 C ATOM 430 CD2 TYR A 124 -1.391 -13.118 -1.391 1.00 42.35 C ATOM 431 CE1 TYR A 124 -0.288 -15.337 -0.177 1.00 54.54 C ATOM 432 CE2 TYR A 124 -2.180 -13.935 -0.605 1.00 51.34 C ATOM 433 CZ TYR A 124 -1.624 -15.043 -0.001 1.00 14.13 C ATOM 434 OH TYR A 124 -2.408 -15.860 0.782 1.00 44.01 O ATOM 0 H TYR A 124 2.558 -13.256 -0.783 1.00 71.30 H new ATOM 0 HA TYR A 124 2.158 -10.818 -2.319 1.00 11.22 H new ATOM 0 HB2 TYR A 124 0.174 -11.907 -3.100 1.00 71.35 H new ATOM 0 HB3 TYR A 124 1.447 -13.111 -3.084 1.00 71.35 H new ATOM 0 HD1 TYR A 124 1.540 -14.745 -1.099 1.00 33.00 H new ATOM 0 HD2 TYR A 124 -1.830 -12.252 -1.864 1.00 42.35 H new ATOM 0 HE1 TYR A 124 0.144 -16.206 0.297 1.00 54.54 H new ATOM 0 HE2 TYR A 124 -3.226 -13.707 -0.464 1.00 51.34 H new ATOM 0 HH TYR A 124 -3.324 -15.512 0.803 1.00 44.01 H new ATOM 444 N CYS A 125 0.389 -9.611 -1.001 1.00 52.14 N ATOM 445 CA CYS A 125 -0.429 -8.789 -0.117 1.00 44.13 C ATOM 446 C CYS A 125 -1.786 -9.441 0.131 1.00 42.11 C ATOM 447 O CYS A 125 -2.774 -9.111 -0.526 1.00 24.43 O ATOM 448 CB CYS A 125 -0.622 -7.395 -0.717 1.00 53.12 C ATOM 449 SG CYS A 125 0.457 -6.118 0.006 1.00 15.32 S ATOM 0 H CYS A 125 0.554 -9.204 -1.922 1.00 52.14 H new ATOM 0 HA CYS A 125 0.090 -8.698 0.837 1.00 44.13 H new ATOM 0 HB2 CYS A 125 -0.439 -7.445 -1.790 1.00 53.12 H new ATOM 0 HB3 CYS A 125 -1.661 -7.095 -0.584 1.00 53.12 H new ATOM 454 N ARG A 126 -1.826 -10.367 1.083 1.00 24.22 N ATOM 455 CA ARG A 126 -3.061 -11.066 1.418 1.00 65.22 C ATOM 456 C ARG A 126 -4.159 -10.078 1.797 1.00 11.53 C ATOM 457 O ARG A 126 -3.962 -8.864 1.743 1.00 23.11 O ATOM 458 CB ARG A 126 -2.821 -12.046 2.568 1.00 14.33 C ATOM 459 CG ARG A 126 -1.987 -11.466 3.699 1.00 53.52 C ATOM 460 CD ARG A 126 -2.271 -12.168 5.018 1.00 51.55 C ATOM 461 NE ARG A 126 -2.173 -13.620 4.897 1.00 50.32 N ATOM 462 CZ ARG A 126 -2.723 -14.468 5.759 1.00 52.44 C ATOM 463 NH1 ARG A 126 -3.407 -14.011 6.798 1.00 14.43 N ATOM 464 NH2 ARG A 126 -2.590 -15.776 5.581 1.00 51.20 N ATOM 0 H ARG A 126 -1.017 -10.651 1.636 1.00 24.22 H new ATOM 0 HA ARG A 126 -3.385 -11.622 0.538 1.00 65.22 H new ATOM 0 HB2 ARG A 126 -3.783 -12.369 2.966 1.00 14.33 H new ATOM 0 HB3 ARG A 126 -2.323 -12.934 2.179 1.00 14.33 H new ATOM 0 HG2 ARG A 126 -0.928 -11.559 3.457 1.00 53.52 H new ATOM 0 HG3 ARG A 126 -2.198 -10.401 3.799 1.00 53.52 H new ATOM 0 HD2 ARG A 126 -1.567 -11.819 5.773 1.00 51.55 H new ATOM 0 HD3 ARG A 126 -3.269 -11.900 5.364 1.00 51.55 H new ATOM 0 HE ARG A 126 -1.654 -14.004 4.107 1.00 50.32 H new ATOM 0 HH11 ARG A 126 -3.512 -13.006 6.937 1.00 14.43 H new ATOM 0 HH12 ARG A 126 -3.828 -14.664 7.458 1.00 14.43 H new ATOM 0 HH21 ARG A 126 -2.065 -16.131 4.782 1.00 51.20 H new ATOM 0 HH22 ARG A 126 -3.013 -16.426 6.243 1.00 51.20 H new