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= -0.522 USER MOD Single : A 98 ASN : amide:sc= 0.0422 X(o=0.042,f=0) 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 46:sc= 0.0499 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.325 0.002 0.009 1.00 73.41 N ATOM 2 CA CYS A 93 2.103 0.006 -1.224 1.00 11.11 C ATOM 3 C CYS A 93 1.263 -0.487 -2.399 1.00 3.20 C ATOM 4 O CYS A 93 1.125 0.202 -3.410 1.00 11.33 O ATOM 5 CB CYS A 93 3.348 -0.870 -1.069 1.00 74.02 C ATOM 6 SG CYS A 93 4.753 -0.356 -2.109 1.00 14.14 S ATOM 0 HA CYS A 93 2.412 1.032 -1.426 1.00 11.11 H new ATOM 0 HB2 CYS A 93 3.660 -0.858 -0.025 1.00 74.02 H new ATOM 0 HB3 CYS A 93 3.087 -1.900 -1.312 1.00 74.02 H new ATOM 11 N VAL A 94 0.704 -1.685 -2.258 1.00 42.34 N ATOM 12 CA VAL A 94 -0.123 -2.270 -3.307 1.00 20.04 C ATOM 13 C VAL A 94 -1.571 -2.407 -2.851 1.00 74.43 C ATOM 14 O VAL A 94 -1.882 -2.230 -1.674 1.00 11.41 O ATOM 15 CB VAL A 94 0.404 -3.654 -3.730 1.00 50.13 C ATOM 16 CG1 VAL A 94 -0.343 -4.757 -2.997 1.00 72.40 C ATOM 17 CG2 VAL A 94 0.287 -3.830 -5.237 1.00 1.32 C ATOM 0 H VAL A 94 0.809 -2.269 -1.428 1.00 42.34 H new ATOM 0 HA VAL A 94 -0.076 -1.595 -4.162 1.00 20.04 H new ATOM 0 HB VAL A 94 1.458 -3.721 -3.460 1.00 50.13 H new ATOM 0 HG11 VAL A 94 0.043 -5.727 -3.309 1.00 72.40 H new ATOM 0 HG12 VAL A 94 -0.203 -4.639 -1.922 1.00 72.40 H new ATOM 0 HG13 VAL A 94 -1.405 -4.696 -3.233 1.00 72.40 H new ATOM 0 HG21 VAL A 94 0.664 -4.813 -5.519 1.00 1.32 H new ATOM 0 HG22 VAL A 94 -0.758 -3.743 -5.533 1.00 1.32 H new ATOM 0 HG23 VAL A 94 0.872 -3.060 -5.740 1.00 1.32 H new ATOM 27 N ALA A 95 -2.454 -2.726 -3.792 1.00 51.34 N ATOM 28 CA ALA A 95 -3.870 -2.890 -3.488 1.00 10.34 C ATOM 29 C ALA A 95 -4.101 -4.096 -2.584 1.00 2.14 C ATOM 30 O ALA A 95 -4.261 -3.955 -1.371 1.00 13.13 O ATOM 31 CB ALA A 95 -4.674 -3.029 -4.772 1.00 43.11 C ATOM 0 H ALA A 95 -2.213 -2.876 -4.772 1.00 51.34 H new ATOM 0 HA ALA A 95 -4.207 -2.000 -2.957 1.00 10.34 H new ATOM 0 HB1 ALA A 95 -5.730 -3.151 -4.529 1.00 43.11 H new ATOM 0 HB2 ALA A 95 -4.543 -2.135 -5.382 1.00 43.11 H new ATOM 0 HB3 ALA A 95 -4.326 -3.901 -5.326 1.00 43.11 H new ATOM 37 N THR A 96 -4.117 -5.283 -3.181 1.00 73.34 N ATOM 38 CA THR A 96 -4.330 -6.514 -2.431 1.00 34.14 C ATOM 39 C THR A 96 -4.305 -7.730 -3.350 1.00 32.14 C ATOM 40 O THR A 96 -5.073 -7.811 -4.309 1.00 23.03 O ATOM 41 CB THR A 96 -5.671 -6.485 -1.673 1.00 54.01 C ATOM 42 OG1 THR A 96 -6.485 -5.411 -2.159 1.00 31.43 O ATOM 43 CG2 THR A 96 -5.445 -6.320 -0.178 1.00 23.11 C ATOM 0 H THR A 96 -3.985 -5.418 -4.183 1.00 73.34 H new ATOM 0 HA THR A 96 -3.515 -6.590 -1.711 1.00 34.14 H new ATOM 0 HB THR A 96 -6.180 -7.433 -1.844 1.00 54.01 H new ATOM 0 HG1 THR A 96 -7.336 -5.400 -1.673 1.00 31.43 H new ATOM 0 HG21 THR A 96 -6.406 -6.302 0.336 1.00 23.11 H new ATOM 0 HG22 THR A 96 -4.850 -7.154 0.194 1.00 23.11 H new ATOM 0 HG23 THR A 96 -4.916 -5.385 0.009 1.00 23.11 H new ATOM 51 N ARG A 97 -3.419 -8.674 -3.050 1.00 70.10 N ATOM 52 CA ARG A 97 -3.294 -9.886 -3.850 1.00 71.33 C ATOM 53 C ARG A 97 -3.208 -9.550 -5.336 1.00 73.33 C ATOM 54 O ARG A 97 -3.798 -10.234 -6.172 1.00 43.11 O ATOM 55 CB ARG A 97 -4.481 -10.816 -3.594 1.00 73.45 C ATOM 56 CG ARG A 97 -4.230 -12.255 -4.015 1.00 64.21 C ATOM 57 CD ARG A 97 -5.437 -12.847 -4.725 1.00 62.33 C ATOM 58 NE ARG A 97 -5.812 -12.072 -5.905 1.00 34.41 N ATOM 59 CZ ARG A 97 -6.800 -12.414 -6.724 1.00 55.24 C ATOM 60 NH1 ARG A 97 -7.509 -13.511 -6.494 1.00 4.34 N ATOM 61 NH2 ARG A 97 -7.082 -11.657 -7.777 1.00 71.14 N ATOM 0 H ARG A 97 -2.777 -8.623 -2.259 1.00 70.10 H new ATOM 0 HA ARG A 97 -2.375 -10.392 -3.556 1.00 71.33 H new ATOM 0 HB2 ARG A 97 -4.726 -10.795 -2.532 1.00 73.45 H new ATOM 0 HB3 ARG A 97 -5.351 -10.436 -4.129 1.00 73.45 H new ATOM 0 HG2 ARG A 97 -3.363 -12.296 -4.674 1.00 64.21 H new ATOM 0 HG3 ARG A 97 -3.992 -12.856 -3.137 1.00 64.21 H new ATOM 0 HD2 ARG A 97 -5.217 -13.873 -5.020 1.00 62.33 H new ATOM 0 HD3 ARG A 97 -6.280 -12.888 -4.035 1.00 62.33 H new ATOM 0 HE ARG A 97 -5.287 -11.222 -6.111 1.00 34.41 H new ATOM 0 HH11 ARG A 97 -7.296 -14.096 -5.686 1.00 4.34 H new ATOM 0 HH12 ARG A 97 -8.267 -13.770 -7.125 1.00 4.34 H new ATOM 0 HH21 ARG A 97 -6.540 -10.812 -7.958 1.00 71.14 H new ATOM 0 HH22 ARG A 97 -7.841 -11.920 -8.406 1.00 71.14 H new ATOM 75 N ASN A 98 -2.470 -8.492 -5.657 1.00 34.41 N ATOM 76 CA ASN A 98 -2.308 -8.065 -7.042 1.00 14.12 C ATOM 77 C ASN A 98 -0.839 -8.089 -7.450 1.00 44.11 C ATOM 78 O ASN A 98 -0.431 -8.887 -8.294 1.00 31.32 O ATOM 79 CB ASN A 98 -2.880 -6.658 -7.233 1.00 65.43 C ATOM 80 CG ASN A 98 -4.172 -6.662 -8.027 1.00 22.41 C ATOM 81 OD1 ASN A 98 -4.256 -6.065 -9.100 1.00 71.00 O ATOM 82 ND2 ASN A 98 -5.187 -7.338 -7.501 1.00 0.34 N ATOM 0 H ASN A 98 -1.975 -7.915 -4.977 1.00 34.41 H new ATOM 0 HA ASN A 98 -2.854 -8.762 -7.678 1.00 14.12 H new ATOM 0 HB2 ASN A 98 -3.058 -6.205 -6.257 1.00 65.43 H new ATOM 0 HB3 ASN A 98 -2.145 -6.036 -7.744 1.00 65.43 H new ATOM 0 HD21 ASN A 98 -6.082 -7.377 -7.990 1.00 0.34 H new ATOM 0 HD22 ASN A 98 -5.072 -7.818 -6.608 1.00 0.34 H new ATOM 89 N SER A 99 -0.047 -7.209 -6.845 1.00 14.30 N ATOM 90 CA SER A 99 1.377 -7.126 -7.147 1.00 73.45 C ATOM 91 C SER A 99 2.109 -6.299 -6.095 1.00 74.11 C ATOM 92 O SER A 99 2.526 -5.170 -6.356 1.00 21.32 O ATOM 93 CB SER A 99 1.591 -6.515 -8.533 1.00 53.52 C ATOM 94 OG SER A 99 2.964 -6.514 -8.884 1.00 73.31 O ATOM 0 H SER A 99 -0.368 -6.543 -6.142 1.00 14.30 H new ATOM 0 HA SER A 99 1.785 -8.137 -7.136 1.00 73.45 H new ATOM 0 HB2 SER A 99 1.024 -7.078 -9.274 1.00 53.52 H new ATOM 0 HB3 SER A 99 1.208 -5.495 -8.547 1.00 53.52 H new ATOM 0 HG SER A 99 3.074 -6.120 -9.774 1.00 73.31 H new ATOM 100 N CYS A 100 2.261 -6.869 -4.904 1.00 53.14 N ATOM 101 CA CYS A 100 2.941 -6.186 -3.811 1.00 23.23 C ATOM 102 C CYS A 100 4.044 -5.274 -4.341 1.00 54.21 C ATOM 103 O CYS A 100 4.139 -4.108 -3.957 1.00 32.02 O ATOM 104 CB CYS A 100 3.533 -7.205 -2.835 1.00 62.42 C ATOM 105 SG CYS A 100 2.562 -7.425 -1.309 1.00 45.23 S ATOM 0 H CYS A 100 1.922 -7.803 -4.672 1.00 53.14 H new ATOM 0 HA CYS A 100 2.208 -5.573 -3.287 1.00 23.23 H new ATOM 0 HB2 CYS A 100 3.620 -8.167 -3.340 1.00 62.42 H new ATOM 0 HB3 CYS A 100 4.543 -6.893 -2.569 1.00 62.42 H new ATOM 110 N LYS A 101 4.875 -5.813 -5.227 1.00 13.43 N ATOM 111 CA LYS A 101 5.970 -5.049 -5.812 1.00 51.33 C ATOM 112 C LYS A 101 6.084 -5.320 -7.309 1.00 34.41 C ATOM 113 O LYS A 101 5.757 -6.404 -7.794 1.00 24.00 O ATOM 114 CB LYS A 101 7.289 -5.396 -5.119 1.00 1.45 C ATOM 115 CG LYS A 101 7.851 -6.748 -5.521 1.00 71.03 C ATOM 116 CD LYS A 101 9.018 -6.603 -6.484 1.00 10.15 C ATOM 117 CE LYS A 101 10.210 -5.932 -5.817 1.00 74.53 C ATOM 118 NZ LYS A 101 11.438 -6.769 -5.907 1.00 44.11 N ATOM 0 H LYS A 101 4.811 -6.776 -5.556 1.00 13.43 H new ATOM 0 HA LYS A 101 5.758 -3.990 -5.667 1.00 51.33 H new ATOM 0 HB2 LYS A 101 8.024 -4.624 -5.348 1.00 1.45 H new ATOM 0 HB3 LYS A 101 7.137 -5.382 -4.040 1.00 1.45 H new ATOM 0 HG2 LYS A 101 8.177 -7.287 -4.631 1.00 71.03 H new ATOM 0 HG3 LYS A 101 7.067 -7.345 -5.986 1.00 71.03 H new ATOM 0 HD2 LYS A 101 9.311 -7.586 -6.853 1.00 10.15 H new ATOM 0 HD3 LYS A 101 8.707 -6.018 -7.349 1.00 10.15 H new ATOM 0 HE2 LYS A 101 10.393 -4.966 -6.287 1.00 74.53 H new ATOM 0 HE3 LYS A 101 9.979 -5.738 -4.770 1.00 74.53 H new ATOM 0 HZ1 LYS A 101 12.228 -6.278 -5.441 1.00 44.11 H new ATOM 0 HZ2 LYS A 101 11.272 -7.681 -5.436 1.00 44.11 H new ATOM 0 HZ3 LYS A 101 11.674 -6.933 -6.907 1.00 44.11 H new ATOM 132 N PRO A 102 6.558 -4.315 -8.059 1.00 65.34 N ATOM 133 CA PRO A 102 6.728 -4.423 -9.511 1.00 60.24 C ATOM 134 C PRO A 102 7.858 -5.373 -9.894 1.00 50.11 C ATOM 135 O PRO A 102 8.884 -4.950 -10.426 1.00 53.32 O ATOM 136 CB PRO A 102 7.065 -2.992 -9.937 1.00 5.15 C ATOM 137 CG PRO A 102 7.663 -2.367 -8.723 1.00 62.42 C ATOM 138 CD PRO A 102 6.967 -2.996 -7.548 1.00 71.11 C ATOM 0 HA PRO A 102 5.840 -4.828 -9.996 1.00 60.24 H new ATOM 0 HB2 PRO A 102 7.764 -2.982 -10.773 1.00 5.15 H new ATOM 0 HB3 PRO A 102 6.174 -2.455 -10.261 1.00 5.15 H new ATOM 0 HG2 PRO A 102 8.738 -2.545 -8.681 1.00 62.42 H new ATOM 0 HG3 PRO A 102 7.519 -1.287 -8.729 1.00 62.42 H new ATOM 0 HD2 PRO A 102 7.632 -3.086 -6.689 1.00 71.11 H new ATOM 0 HD3 PRO A 102 6.109 -2.406 -7.226 1.00 71.11 H new ATOM 146 N ALA A 103 7.663 -6.659 -9.620 1.00 55.40 N ATOM 147 CA ALA A 103 8.664 -7.668 -9.938 1.00 64.42 C ATOM 148 C ALA A 103 8.365 -8.983 -9.225 1.00 40.50 C ATOM 149 O ALA A 103 8.767 -10.053 -9.681 1.00 10.41 O ATOM 150 CB ALA A 103 10.053 -7.169 -9.568 1.00 21.12 C ATOM 0 H ALA A 103 6.820 -7.026 -9.178 1.00 55.40 H new ATOM 0 HA ALA A 103 8.630 -7.851 -11.012 1.00 64.42 H new ATOM 0 HB1 ALA A 103 10.791 -7.933 -9.811 1.00 21.12 H new ATOM 0 HB2 ALA A 103 10.274 -6.260 -10.128 1.00 21.12 H new ATOM 0 HB3 ALA A 103 10.090 -6.956 -8.500 1.00 21.12 H new ATOM 156 N ALA A 104 7.657 -8.894 -8.104 1.00 5.05 N ATOM 157 CA ALA A 104 7.303 -10.076 -7.328 1.00 64.53 C ATOM 158 C ALA A 104 6.317 -9.730 -6.219 1.00 35.15 C ATOM 159 O ALA A 104 5.467 -8.854 -6.381 1.00 64.42 O ATOM 160 CB ALA A 104 8.553 -10.718 -6.744 1.00 62.54 C ATOM 0 H ALA A 104 7.317 -8.015 -7.713 1.00 5.05 H new ATOM 0 HA ALA A 104 6.821 -10.788 -7.998 1.00 64.53 H new ATOM 0 HB1 ALA A 104 8.274 -11.600 -6.167 1.00 62.54 H new ATOM 0 HB2 ALA A 104 9.223 -11.011 -7.552 1.00 62.54 H new ATOM 0 HB3 ALA A 104 9.059 -10.004 -6.094 1.00 62.54 H new ATOM 166 N ALA A 105 6.434 -10.424 -5.091 1.00 10.41 N ATOM 167 CA ALA A 105 5.553 -10.188 -3.954 1.00 32.11 C ATOM 168 C ALA A 105 6.333 -9.659 -2.755 1.00 51.02 C ATOM 169 O ALA A 105 6.836 -10.432 -1.940 1.00 43.53 O ATOM 170 CB ALA A 105 4.816 -11.467 -3.584 1.00 13.42 C ATOM 0 H ALA A 105 7.130 -11.154 -4.941 1.00 10.41 H new ATOM 0 HA ALA A 105 4.824 -9.431 -4.242 1.00 32.11 H new ATOM 0 HB1 ALA A 105 4.162 -11.277 -2.733 1.00 13.42 H new ATOM 0 HB2 ALA A 105 4.220 -11.802 -4.433 1.00 13.42 H new ATOM 0 HB3 ALA A 105 5.538 -12.240 -3.320 1.00 13.42 H new ATOM 176 N ALA A 106 6.429 -8.337 -2.655 1.00 25.34 N ATOM 177 CA ALA A 106 7.147 -7.705 -1.555 1.00 23.44 C ATOM 178 C ALA A 106 6.566 -6.332 -1.237 1.00 10.11 C ATOM 179 O ALA A 106 7.116 -5.306 -1.637 1.00 42.35 O ATOM 180 CB ALA A 106 8.627 -7.590 -1.887 1.00 65.14 C ATOM 0 H ALA A 106 6.019 -7.683 -3.322 1.00 25.34 H new ATOM 0 HA ALA A 106 7.032 -8.333 -0.671 1.00 23.44 H new ATOM 0 HB1 ALA A 106 9.150 -7.116 -1.057 1.00 65.14 H new ATOM 0 HB2 ALA A 106 9.040 -8.584 -2.056 1.00 65.14 H new ATOM 0 HB3 ALA A 106 8.752 -6.987 -2.786 1.00 65.14 H new ATOM 186 N CYS A 107 5.450 -6.319 -0.515 1.00 62.34 N ATOM 187 CA CYS A 107 4.793 -5.072 -0.144 1.00 72.05 C ATOM 188 C CYS A 107 5.763 -4.138 0.573 1.00 22.22 C ATOM 189 O CYS A 107 6.842 -4.553 0.999 1.00 73.14 O ATOM 190 CB CYS A 107 3.584 -5.355 0.750 1.00 41.41 C ATOM 191 SG CYS A 107 2.298 -6.375 -0.039 1.00 30.50 S ATOM 0 H CYS A 107 4.982 -7.159 -0.175 1.00 62.34 H new ATOM 0 HA CYS A 107 4.454 -4.583 -1.057 1.00 72.05 H new ATOM 0 HB2 CYS A 107 3.925 -5.856 1.656 1.00 41.41 H new ATOM 0 HB3 CYS A 107 3.143 -4.407 1.057 1.00 41.41 H new ATOM 196 N CYS A 108 5.372 -2.875 0.704 1.00 22.03 N ATOM 197 CA CYS A 108 6.206 -1.881 1.370 1.00 73.12 C ATOM 198 C CYS A 108 5.443 -1.204 2.505 1.00 24.22 C ATOM 199 O CYS A 108 6.044 -0.649 3.426 1.00 71.33 O ATOM 200 CB CYS A 108 6.684 -0.831 0.365 1.00 24.31 C ATOM 201 SG CYS A 108 6.451 -1.309 -1.377 1.00 51.34 S ATOM 0 H CYS A 108 4.483 -2.515 0.358 1.00 22.03 H new ATOM 0 HA CYS A 108 7.072 -2.392 1.791 1.00 73.12 H new ATOM 0 HB2 CYS A 108 6.151 0.102 0.549 1.00 24.31 H new ATOM 0 HB3 CYS A 108 7.742 -0.633 0.538 1.00 24.31 H new ATOM 206 N ASP A 109 4.118 -1.255 2.433 1.00 51.42 N ATOM 207 CA ASP A 109 3.273 -0.648 3.455 1.00 53.23 C ATOM 208 C ASP A 109 3.713 -1.079 4.850 1.00 33.22 C ATOM 209 O ASP A 109 3.865 -2.266 5.141 1.00 43.15 O ATOM 210 CB ASP A 109 1.809 -1.028 3.228 1.00 53.03 C ATOM 211 CG ASP A 109 0.873 0.155 3.378 1.00 2.45 C ATOM 212 OD1 ASP A 109 0.901 1.049 2.506 1.00 32.02 O ATOM 213 OD2 ASP A 109 0.113 0.188 4.368 1.00 31.43 O ATOM 0 H ASP A 109 3.605 -1.710 1.678 1.00 51.42 H new ATOM 0 HA ASP A 109 3.375 0.435 3.380 1.00 53.23 H new ATOM 0 HB2 ASP A 109 1.697 -1.451 2.230 1.00 53.03 H new ATOM 0 HB3 ASP A 109 1.524 -1.805 3.938 1.00 53.03 H new ATOM 218 N PRO A 110 3.923 -0.094 5.736 1.00 51.13 N ATOM 219 CA PRO A 110 4.349 -0.347 7.115 1.00 31.13 C ATOM 220 C PRO A 110 3.251 -0.997 7.951 1.00 44.20 C ATOM 221 O PRO A 110 3.490 -1.983 8.648 1.00 41.34 O ATOM 222 CB PRO A 110 4.671 1.051 7.649 1.00 31.13 C ATOM 223 CG PRO A 110 3.843 1.972 6.822 1.00 42.44 C ATOM 224 CD PRO A 110 3.760 1.343 5.458 1.00 3.15 C ATOM 0 HA PRO A 110 5.189 -1.040 7.161 1.00 31.13 H new ATOM 0 HB2 PRO A 110 4.423 1.138 8.707 1.00 31.13 H new ATOM 0 HB3 PRO A 110 5.733 1.277 7.551 1.00 31.13 H new ATOM 0 HG2 PRO A 110 2.850 2.099 7.254 1.00 42.44 H new ATOM 0 HG3 PRO A 110 4.296 2.962 6.768 1.00 42.44 H new ATOM 0 HD2 PRO A 110 2.805 1.553 4.976 1.00 3.15 H new ATOM 0 HD3 PRO A 110 4.541 1.715 4.795 1.00 3.15 H new ATOM 232 N ALA A 111 2.048 -0.438 7.876 1.00 31.11 N ATOM 233 CA ALA A 111 0.913 -0.965 8.624 1.00 61.11 C ATOM 234 C ALA A 111 0.478 -2.321 8.078 1.00 10.11 C ATOM 235 O ALA A 111 -0.021 -3.167 8.819 1.00 74.43 O ATOM 236 CB ALA A 111 -0.247 0.019 8.585 1.00 31.43 C ATOM 0 H ALA A 111 1.834 0.380 7.305 1.00 31.11 H new ATOM 0 HA ALA A 111 1.224 -1.103 9.660 1.00 61.11 H new ATOM 0 HB1 ALA A 111 -1.088 -0.387 9.147 1.00 31.43 H new ATOM 0 HB2 ALA A 111 0.063 0.965 9.029 1.00 31.43 H new ATOM 0 HB3 ALA A 111 -0.549 0.185 7.551 1.00 31.43 H new ATOM 242 N ALA A 112 0.670 -2.520 6.778 1.00 3.32 N ATOM 243 CA ALA A 112 0.299 -3.773 6.134 1.00 33.30 C ATOM 244 C ALA A 112 1.480 -4.736 6.083 1.00 5.23 C ATOM 245 O ALA A 112 2.603 -4.375 6.439 1.00 75.34 O ATOM 246 CB ALA A 112 -0.230 -3.510 4.732 1.00 13.30 C ATOM 0 H ALA A 112 1.081 -1.829 6.150 1.00 3.32 H new ATOM 0 HA ALA A 112 -0.489 -4.237 6.727 1.00 33.30 H new ATOM 0 HB1 ALA A 112 -0.503 -4.455 4.263 1.00 13.30 H new ATOM 0 HB2 ALA A 112 -1.108 -2.866 4.789 1.00 13.30 H new ATOM 0 HB3 ALA A 112 0.541 -3.020 4.138 1.00 13.30 H new ATOM 252 N SER A 113 1.221 -5.962 5.640 1.00 13.31 N ATOM 253 CA SER A 113 2.263 -6.978 5.547 1.00 14.34 C ATOM 254 C SER A 113 1.786 -8.172 4.726 1.00 54.52 C ATOM 255 O SER A 113 0.855 -8.877 5.116 1.00 13.22 O ATOM 256 CB SER A 113 2.679 -7.440 6.945 1.00 45.01 C ATOM 257 OG SER A 113 1.548 -7.648 7.772 1.00 73.31 O ATOM 0 H SER A 113 0.298 -6.276 5.340 1.00 13.31 H new ATOM 0 HA SER A 113 3.124 -6.536 5.046 1.00 14.34 H new ATOM 0 HB2 SER A 113 3.253 -8.364 6.870 1.00 45.01 H new ATOM 0 HB3 SER A 113 3.332 -6.694 7.398 1.00 45.01 H new ATOM 0 HG SER A 113 0.869 -8.153 7.277 1.00 73.31 H new ATOM 263 N CYS A 114 2.430 -8.392 3.585 1.00 24.00 N ATOM 264 CA CYS A 114 2.074 -9.499 2.706 1.00 32.21 C ATOM 265 C CYS A 114 2.200 -10.834 3.434 1.00 23.23 C ATOM 266 O CYS A 114 2.434 -10.875 4.643 1.00 42.35 O ATOM 267 CB CYS A 114 2.965 -9.498 1.462 1.00 13.23 C ATOM 268 SG CYS A 114 2.732 -8.049 0.383 1.00 71.13 S ATOM 0 H CYS A 114 3.202 -7.817 3.247 1.00 24.00 H new ATOM 0 HA CYS A 114 1.036 -9.368 2.401 1.00 32.21 H new ATOM 0 HB2 CYS A 114 4.008 -9.541 1.775 1.00 13.23 H new ATOM 0 HB3 CYS A 114 2.768 -10.402 0.886 1.00 13.23 H new ATOM 273 N TYR A 115 2.044 -11.924 2.691 1.00 24.01 N ATOM 274 CA TYR A 115 2.139 -13.261 3.266 1.00 52.15 C ATOM 275 C TYR A 115 3.036 -14.156 2.417 1.00 71.44 C ATOM 276 O TYR A 115 2.730 -14.443 1.259 1.00 63.04 O ATOM 277 CB TYR A 115 0.748 -13.885 3.390 1.00 12.31 C ATOM 278 CG TYR A 115 0.765 -15.303 3.915 1.00 51.34 C ATOM 279 CD1 TYR A 115 0.984 -16.377 3.062 1.00 62.41 C ATOM 280 CD2 TYR A 115 0.563 -15.568 5.264 1.00 54.53 C ATOM 281 CE1 TYR A 115 1.000 -17.674 3.537 1.00 73.51 C ATOM 282 CE2 TYR A 115 0.578 -16.861 5.748 1.00 70.43 C ATOM 283 CZ TYR A 115 0.796 -17.911 4.880 1.00 24.34 C ATOM 284 OH TYR A 115 0.813 -19.202 5.358 1.00 54.13 O ATOM 0 H TYR A 115 1.851 -11.908 1.690 1.00 24.01 H new ATOM 0 HA TYR A 115 2.580 -13.172 4.259 1.00 52.15 H new ATOM 0 HB2 TYR A 115 0.140 -13.269 4.052 1.00 12.31 H new ATOM 0 HB3 TYR A 115 0.266 -13.874 2.413 1.00 12.31 H new ATOM 0 HD1 TYR A 115 1.144 -16.195 2.010 1.00 62.41 H new ATOM 0 HD2 TYR A 115 0.391 -14.748 5.946 1.00 54.53 H new ATOM 0 HE1 TYR A 115 1.171 -18.498 2.860 1.00 73.51 H new ATOM 0 HE2 TYR A 115 0.420 -17.049 6.800 1.00 70.43 H new ATOM 0 HH TYR A 115 0.654 -19.195 6.325 1.00 54.13 H new ATOM 294 N CYS A 116 4.145 -14.596 3.001 1.00 22.33 N ATOM 295 CA CYS A 116 5.089 -15.460 2.301 1.00 15.43 C ATOM 296 C CYS A 116 4.518 -16.865 2.133 1.00 51.25 C ATOM 297 O CYS A 116 4.212 -17.543 3.113 1.00 34.30 O ATOM 298 CB CYS A 116 6.415 -15.524 3.062 1.00 54.32 C ATOM 299 SG CYS A 116 7.144 -13.894 3.423 1.00 12.13 S ATOM 0 H CYS A 116 4.413 -14.368 3.959 1.00 22.33 H new ATOM 0 HA CYS A 116 5.266 -15.038 1.312 1.00 15.43 H new ATOM 0 HB2 CYS A 116 6.258 -16.056 4.000 1.00 54.32 H new ATOM 0 HB3 CYS A 116 7.128 -16.108 2.480 1.00 54.32 H new ATOM 304 N ARG A 117 4.379 -17.295 0.883 1.00 55.43 N ATOM 305 CA ARG A 117 3.844 -18.618 0.585 1.00 22.01 C ATOM 306 C ARG A 117 4.957 -19.570 0.157 1.00 22.24 C ATOM 307 O ARG A 117 4.884 -20.776 0.397 1.00 55.41 O ATOM 308 CB ARG A 117 2.785 -18.528 -0.515 1.00 32.12 C ATOM 309 CG ARG A 117 2.711 -17.163 -1.179 1.00 13.10 C ATOM 310 CD ARG A 117 3.804 -16.991 -2.222 1.00 52.10 C ATOM 311 NE ARG A 117 3.373 -17.436 -3.545 1.00 1.42 N ATOM 312 CZ ARG A 117 2.447 -16.811 -4.265 1.00 24.54 C ATOM 313 NH1 ARG A 117 1.859 -15.722 -3.792 1.00 12.50 N ATOM 314 NH2 ARG A 117 2.109 -17.277 -5.460 1.00 62.31 N ATOM 0 H ARG A 117 4.630 -16.746 0.060 1.00 55.43 H new ATOM 0 HA ARG A 117 3.383 -19.009 1.492 1.00 22.01 H new ATOM 0 HB2 ARG A 117 2.997 -19.281 -1.274 1.00 32.12 H new ATOM 0 HB3 ARG A 117 1.811 -18.769 -0.090 1.00 32.12 H new ATOM 0 HG2 ARG A 117 1.735 -17.038 -1.649 1.00 13.10 H new ATOM 0 HG3 ARG A 117 2.803 -16.384 -0.422 1.00 13.10 H new ATOM 0 HD2 ARG A 117 4.097 -15.942 -2.270 1.00 52.10 H new ATOM 0 HD3 ARG A 117 4.686 -17.555 -1.919 1.00 52.10 H new ATOM 0 HE ARG A 117 3.806 -18.272 -3.938 1.00 1.42 H new ATOM 0 HH11 ARG A 117 2.117 -15.361 -2.873 1.00 12.50 H new ATOM 0 HH12 ARG A 117 1.149 -15.244 -4.347 1.00 12.50 H new ATOM 0 HH21 ARG A 117 2.560 -18.115 -5.827 1.00 62.31 H new ATOM 0 HH22 ARG A 117 1.398 -16.797 -6.012 1.00 62.31 H new ATOM 328 N PHE A 118 5.987 -19.021 -0.477 1.00 44.33 N ATOM 329 CA PHE A 118 7.115 -19.821 -0.940 1.00 3.10 C ATOM 330 C PHE A 118 6.839 -20.402 -2.324 1.00 12.24 C ATOM 331 O PHE A 118 7.746 -20.536 -3.145 1.00 72.53 O ATOM 332 CB PHE A 118 7.407 -20.950 0.051 1.00 63.05 C ATOM 333 CG PHE A 118 8.857 -21.341 0.104 1.00 75.14 C ATOM 334 CD1 PHE A 118 9.832 -20.399 0.390 1.00 33.43 C ATOM 335 CD2 PHE A 118 9.244 -22.650 -0.133 1.00 34.35 C ATOM 336 CE1 PHE A 118 11.166 -20.756 0.439 1.00 71.50 C ATOM 337 CE2 PHE A 118 10.576 -23.013 -0.085 1.00 24.42 C ATOM 338 CZ PHE A 118 11.539 -22.065 0.202 1.00 33.34 C ATOM 0 H PHE A 118 6.064 -18.025 -0.682 1.00 44.33 H new ATOM 0 HA PHE A 118 7.987 -19.170 -1.006 1.00 3.10 H new ATOM 0 HB2 PHE A 118 7.085 -20.642 1.046 1.00 63.05 H new ATOM 0 HB3 PHE A 118 6.813 -21.823 -0.220 1.00 63.05 H new ATOM 0 HD1 PHE A 118 9.546 -19.374 0.577 1.00 33.43 H new ATOM 0 HD2 PHE A 118 8.496 -23.395 -0.358 1.00 34.35 H new ATOM 0 HE1 PHE A 118 11.917 -20.012 0.662 1.00 71.50 H new ATOM 0 HE2 PHE A 118 10.864 -24.037 -0.272 1.00 24.42 H new ATOM 0 HZ PHE A 118 12.581 -22.346 0.241 1.00 33.34 H new ATOM 348 N PHE A 119 5.580 -20.745 -2.574 1.00 14.12 N ATOM 349 CA PHE A 119 5.183 -21.313 -3.857 1.00 15.11 C ATOM 350 C PHE A 119 5.821 -20.547 -5.012 1.00 22.12 C ATOM 351 O PHE A 119 6.222 -21.137 -6.016 1.00 14.24 O ATOM 352 CB PHE A 119 3.659 -21.293 -3.998 1.00 21.33 C ATOM 353 CG PHE A 119 3.114 -22.455 -4.779 1.00 3.14 C ATOM 354 CD1 PHE A 119 3.250 -23.750 -4.305 1.00 42.11 C ATOM 355 CD2 PHE A 119 2.467 -22.252 -5.987 1.00 14.24 C ATOM 356 CE1 PHE A 119 2.750 -24.821 -5.021 1.00 73.11 C ATOM 357 CE2 PHE A 119 1.964 -23.319 -6.707 1.00 13.04 C ATOM 358 CZ PHE A 119 2.107 -24.605 -6.224 1.00 35.20 C ATOM 0 H PHE A 119 4.817 -20.640 -1.905 1.00 14.12 H new ATOM 0 HA PHE A 119 5.531 -22.345 -3.892 1.00 15.11 H new ATOM 0 HB2 PHE A 119 3.210 -21.291 -3.005 1.00 21.33 H new ATOM 0 HB3 PHE A 119 3.359 -20.365 -4.485 1.00 21.33 H new ATOM 0 HD1 PHE A 119 3.753 -23.924 -3.365 1.00 42.11 H new ATOM 0 HD2 PHE A 119 2.354 -21.249 -6.370 1.00 14.24 H new ATOM 0 HE1 PHE A 119 2.862 -25.825 -4.640 1.00 73.11 H new ATOM 0 HE2 PHE A 119 1.460 -23.147 -7.646 1.00 13.04 H new ATOM 0 HZ PHE A 119 1.717 -25.440 -6.786 1.00 35.20 H new ATOM 368 N ARG A 120 5.912 -19.230 -4.862 1.00 3.33 N ATOM 369 CA ARG A 120 6.500 -18.382 -5.892 1.00 62.21 C ATOM 370 C ARG A 120 7.779 -17.721 -5.387 1.00 42.44 C ATOM 371 O ARG A 120 8.484 -17.052 -6.143 1.00 50.12 O ATOM 372 CB ARG A 120 5.500 -17.312 -6.334 1.00 61.44 C ATOM 373 CG ARG A 120 5.529 -16.059 -5.475 1.00 21.11 C ATOM 374 CD ARG A 120 6.356 -14.959 -6.122 1.00 22.12 C ATOM 375 NE ARG A 120 5.608 -13.710 -6.241 1.00 25.23 N ATOM 376 CZ ARG A 120 4.582 -13.544 -7.067 1.00 42.05 C ATOM 377 NH1 ARG A 120 4.184 -14.542 -7.844 1.00 35.23 N ATOM 378 NH2 ARG A 120 3.952 -12.377 -7.119 1.00 21.34 N ATOM 0 H ARG A 120 5.586 -18.727 -4.037 1.00 3.33 H new ATOM 0 HA ARG A 120 6.750 -19.011 -6.746 1.00 62.21 H new ATOM 0 HB2 ARG A 120 5.708 -17.038 -7.368 1.00 61.44 H new ATOM 0 HB3 ARG A 120 4.495 -17.734 -6.312 1.00 61.44 H new ATOM 0 HG2 ARG A 120 4.511 -15.703 -5.314 1.00 21.11 H new ATOM 0 HG3 ARG A 120 5.942 -16.298 -4.495 1.00 21.11 H new ATOM 0 HD2 ARG A 120 7.256 -14.788 -5.532 1.00 22.12 H new ATOM 0 HD3 ARG A 120 6.680 -15.283 -7.111 1.00 22.12 H new ATOM 0 HE ARG A 120 5.889 -12.922 -5.657 1.00 25.23 H new ATOM 0 HH11 ARG A 120 4.666 -15.440 -7.808 1.00 35.23 H new ATOM 0 HH12 ARG A 120 3.395 -14.412 -8.478 1.00 35.23 H new ATOM 0 HH21 ARG A 120 4.256 -11.606 -6.524 1.00 21.34 H new ATOM 0 HH22 ARG A 120 3.164 -12.251 -7.754 1.00 21.34 H new ATOM 392 N SER A 121 8.072 -17.912 -4.105 1.00 11.31 N ATOM 393 CA SER A 121 9.263 -17.330 -3.498 1.00 23.11 C ATOM 394 C SER A 121 9.062 -15.843 -3.223 1.00 2.01 C ATOM 395 O SER A 121 9.841 -15.006 -3.677 1.00 43.31 O ATOM 396 CB SER A 121 10.476 -17.533 -4.408 1.00 40.54 C ATOM 397 OG SER A 121 11.671 -17.631 -3.652 1.00 75.25 O ATOM 0 H SER A 121 7.501 -18.465 -3.466 1.00 11.31 H new ATOM 0 HA SER A 121 9.441 -17.836 -2.549 1.00 23.11 H new ATOM 0 HB2 SER A 121 10.342 -18.438 -5.001 1.00 40.54 H new ATOM 0 HB3 SER A 121 10.552 -16.701 -5.108 1.00 40.54 H new ATOM 0 HG SER A 121 12.431 -17.762 -4.257 1.00 75.25 H new ATOM 403 N ALA A 122 8.011 -15.523 -2.476 1.00 13.21 N ATOM 404 CA ALA A 122 7.707 -14.138 -2.138 1.00 50.20 C ATOM 405 C ALA A 122 6.486 -14.050 -1.229 1.00 52.40 C ATOM 406 O ALA A 122 5.888 -15.066 -0.875 1.00 73.11 O ATOM 407 CB ALA A 122 7.486 -13.322 -3.403 1.00 75.23 C ATOM 0 H ALA A 122 7.355 -16.204 -2.093 1.00 13.21 H new ATOM 0 HA ALA A 122 8.560 -13.726 -1.598 1.00 50.20 H new ATOM 0 HB1 ALA A 122 7.260 -12.290 -3.135 1.00 75.23 H new ATOM 0 HB2 ALA A 122 8.387 -13.349 -4.015 1.00 75.23 H new ATOM 0 HB3 ALA A 122 6.652 -13.742 -3.966 1.00 75.23 H new ATOM 413 N CYS A 123 6.121 -12.828 -0.853 1.00 74.44 N ATOM 414 CA CYS A 123 4.971 -12.607 0.016 1.00 43.23 C ATOM 415 C CYS A 123 3.936 -11.717 -0.667 1.00 65.22 C ATOM 416 O CYS A 123 4.192 -10.543 -0.935 1.00 52.20 O ATOM 417 CB CYS A 123 5.417 -11.970 1.334 1.00 62.15 C ATOM 418 SG CYS A 123 6.971 -12.649 1.999 1.00 43.12 S ATOM 0 H CYS A 123 6.605 -11.976 -1.137 1.00 74.44 H new ATOM 0 HA CYS A 123 4.513 -13.574 0.224 1.00 43.23 H new ATOM 0 HB2 CYS A 123 5.536 -10.897 1.185 1.00 62.15 H new ATOM 0 HB3 CYS A 123 4.628 -12.103 2.075 1.00 62.15 H new ATOM 423 N TYR A 124 2.768 -12.285 -0.946 1.00 3.23 N ATOM 424 CA TYR A 124 1.695 -11.545 -1.599 1.00 43.31 C ATOM 425 C TYR A 124 0.836 -10.812 -0.573 1.00 72.14 C ATOM 426 O TYR A 124 0.625 -11.298 0.538 1.00 33.02 O ATOM 427 CB TYR A 124 0.825 -12.492 -2.427 1.00 40.41 C ATOM 428 CG TYR A 124 -0.027 -13.419 -1.590 1.00 41.21 C ATOM 429 CD1 TYR A 124 0.520 -14.549 -0.995 1.00 5.33 C ATOM 430 CD2 TYR A 124 -1.379 -13.166 -1.395 1.00 51.24 C ATOM 431 CE1 TYR A 124 -0.254 -15.399 -0.230 1.00 31.24 C ATOM 432 CE2 TYR A 124 -2.161 -14.010 -0.631 1.00 2.23 C ATOM 433 CZ TYR A 124 -1.594 -15.125 -0.050 1.00 61.21 C ATOM 434 OH TYR A 124 -2.370 -15.969 0.711 1.00 24.21 O ATOM 0 H TYR A 124 2.540 -13.256 -0.730 1.00 3.23 H new ATOM 0 HA TYR A 124 2.147 -10.806 -2.261 1.00 43.31 H new ATOM 0 HB2 TYR A 124 0.177 -11.903 -3.075 1.00 40.41 H new ATOM 0 HB3 TYR A 124 1.467 -13.088 -3.075 1.00 40.41 H new ATOM 0 HD1 TYR A 124 1.569 -14.766 -1.133 1.00 5.33 H new ATOM 0 HD2 TYR A 124 -1.826 -12.294 -1.849 1.00 51.24 H new ATOM 0 HE1 TYR A 124 0.187 -16.273 0.225 1.00 31.24 H new ATOM 0 HE2 TYR A 124 -3.210 -13.798 -0.489 1.00 2.23 H new ATOM 0 HH TYR A 124 -3.290 -15.632 0.738 1.00 24.21 H new ATOM 444 N CYS A 125 0.341 -9.639 -0.955 1.00 63.33 N ATOM 445 CA CYS A 125 -0.496 -8.837 -0.071 1.00 62.42 C ATOM 446 C CYS A 125 -1.849 -9.507 0.152 1.00 23.11 C ATOM 447 O CYS A 125 -2.842 -9.151 -0.483 1.00 4.55 O ATOM 448 CB CYS A 125 -0.697 -7.438 -0.656 1.00 74.11 C ATOM 449 SG CYS A 125 0.435 -6.180 0.018 1.00 62.43 S ATOM 0 H CYS A 125 0.505 -9.223 -1.872 1.00 63.33 H new ATOM 0 HA CYS A 125 0.010 -8.752 0.891 1.00 62.42 H new ATOM 0 HB2 CYS A 125 -0.567 -7.486 -1.737 1.00 74.11 H new ATOM 0 HB3 CYS A 125 -1.724 -7.123 -0.472 1.00 74.11 H new ATOM 454 N ARG A 126 -1.879 -10.479 1.058 1.00 13.22 N ATOM 455 CA ARG A 126 -3.109 -11.199 1.365 1.00 53.01 C ATOM 456 C ARG A 126 -4.244 -10.228 1.679 1.00 61.22 C ATOM 457 O ARG A 126 -5.413 -10.526 1.437 1.00 52.41 O ATOM 458 CB ARG A 126 -2.891 -12.144 2.548 1.00 64.23 C ATOM 459 CG ARG A 126 -2.072 -11.532 3.673 1.00 71.41 C ATOM 460 CD ARG A 126 -2.259 -12.294 4.976 1.00 75.03 C ATOM 461 NE ARG A 126 -2.327 -13.737 4.761 1.00 34.03 N ATOM 462 CZ ARG A 126 -3.466 -14.417 4.696 1.00 74.44 C ATOM 463 NH1 ARG A 126 -4.626 -13.789 4.827 1.00 54.13 N ATOM 464 NH2 ARG A 126 -3.446 -15.729 4.498 1.00 74.41 N ATOM 0 H ARG A 126 -1.066 -10.786 1.592 1.00 13.22 H new ATOM 0 HA ARG A 126 -3.386 -11.784 0.488 1.00 53.01 H new ATOM 0 HB2 ARG A 126 -3.860 -12.450 2.941 1.00 64.23 H new ATOM 0 HB3 ARG A 126 -2.391 -13.046 2.195 1.00 64.23 H new ATOM 0 HG2 ARG A 126 -1.017 -11.532 3.398 1.00 71.41 H new ATOM 0 HG3 ARG A 126 -2.365 -10.491 3.813 1.00 71.41 H new ATOM 0 HD2 ARG A 126 -1.434 -12.066 5.651 1.00 75.03 H new ATOM 0 HD3 ARG A 126 -3.173 -11.957 5.465 1.00 75.03 H new ATOM 0 HE ARG A 126 -1.452 -14.251 4.655 1.00 34.03 H new ATOM 0 HH11 ARG A 126 -4.646 -12.780 4.978 1.00 54.13 H new ATOM 0 HH12 ARG A 126 -5.499 -14.314 4.777 1.00 54.13 H new ATOM 0 HH21 ARG A 126 -2.556 -16.216 4.396 1.00 74.41 H new ATOM 0 HH22 ARG A 126 -4.321 -16.251 4.448 1.00 74.41 H new