USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 1 PHE N :NH3+ -140:sc= 1.04 (180deg=0.0566) USER MOD Single : A 15 ASN : amide:sc= -0.853 X(o=-0.85,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -26:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.552 0.795 -1.512 1.00 1.91 N ATOM 2 CA PHE A 1 -7.986 1.275 -0.225 1.00 1.58 C ATOM 3 C PHE A 1 -6.815 2.222 -0.465 1.00 1.22 C ATOM 4 O PHE A 1 -5.963 1.969 -1.317 1.00 1.22 O ATOM 5 CB PHE A 1 -7.529 0.086 0.624 1.00 1.51 C ATOM 6 CG PHE A 1 -6.517 -0.788 -0.060 1.00 1.21 C ATOM 7 CD1 PHE A 1 -6.922 -1.798 -0.918 1.00 1.63 C ATOM 8 CD2 PHE A 1 -5.162 -0.600 0.157 1.00 0.98 C ATOM 9 CE1 PHE A 1 -5.994 -2.604 -1.549 1.00 1.89 C ATOM 10 CE2 PHE A 1 -4.228 -1.403 -0.471 1.00 1.21 C ATOM 11 CZ PHE A 1 -4.644 -2.406 -1.324 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.589 0.766 -1.445 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.272 1.442 -2.277 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.191 -0.159 -1.716 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.765 1.819 0.308 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -7.104 0.458 1.556 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.398 -0.517 0.888 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -7.975 -1.957 -1.096 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -4.831 0.182 0.824 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -6.322 -3.387 -2.217 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -3.174 -1.246 -0.295 1.00 1.21 H new ATOM 0 HZ PHE A 1 -3.916 -3.035 -1.815 1.00 1.67 H new ATOM 23 N PHE A 2 -6.782 3.313 0.292 1.00 1.12 N ATOM 24 CA PHE A 2 -5.720 4.304 0.162 1.00 0.89 C ATOM 25 C PHE A 2 -4.541 3.967 1.071 1.00 0.68 C ATOM 26 O PHE A 2 -4.718 3.703 2.261 1.00 0.76 O ATOM 27 CB PHE A 2 -6.258 5.696 0.496 1.00 1.09 C ATOM 28 CG PHE A 2 -6.836 5.803 1.879 1.00 1.83 C ATOM 29 CD1 PHE A 2 -6.024 6.091 2.963 1.00 2.03 C ATOM 30 CD2 PHE A 2 -8.192 5.615 2.092 1.00 2.76 C ATOM 31 CE1 PHE A 2 -6.553 6.190 4.236 1.00 2.97 C ATOM 32 CE2 PHE A 2 -8.727 5.712 3.362 1.00 3.82 C ATOM 33 CZ PHE A 2 -7.906 6.000 4.436 1.00 3.88 C ATOM 0 H PHE A 2 -7.479 3.534 1.003 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.369 4.293 -0.870 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.452 6.422 0.391 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.025 5.964 -0.231 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.965 6.240 2.812 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -8.838 5.390 1.256 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -5.909 6.416 5.073 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -9.786 5.563 3.515 1.00 3.82 H new ATOM 0 HZ PHE A 2 -8.322 6.076 5.430 1.00 3.88 H new ATOM 43 N CYS A 3 -3.338 3.980 0.504 1.00 0.57 N ATOM 44 CA CYS A 3 -2.131 3.678 1.266 1.00 0.57 C ATOM 45 C CYS A 3 -1.342 4.955 1.567 1.00 0.61 C ATOM 46 O CYS A 3 -0.880 5.634 0.651 1.00 0.99 O ATOM 47 CB CYS A 3 -1.249 2.687 0.500 1.00 0.93 C ATOM 48 SG CYS A 3 -0.598 3.327 -1.077 1.00 1.70 S ATOM 0 H CYS A 3 -3.173 4.196 -0.479 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.433 3.227 2.211 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.411 2.398 1.135 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.825 1.783 0.302 1.00 0.93 H new ATOM 53 N PRO A 4 -1.180 5.302 2.858 1.00 0.70 N ATOM 54 CA PRO A 4 -0.442 6.501 3.262 1.00 1.04 C ATOM 55 C PRO A 4 1.068 6.308 3.185 1.00 1.10 C ATOM 56 O PRO A 4 1.817 7.263 2.978 1.00 1.34 O ATOM 57 CB PRO A 4 -0.883 6.705 4.711 1.00 1.45 C ATOM 58 CG PRO A 4 -1.182 5.334 5.207 1.00 1.44 C ATOM 59 CD PRO A 4 -1.705 4.560 4.023 1.00 0.96 C ATOM 0 HA PRO A 4 -0.649 7.350 2.611 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.099 7.178 5.302 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.760 7.349 4.772 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.287 4.864 5.614 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.920 5.363 6.009 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.353 3.528 4.032 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.794 4.525 4.017 1.00 0.96 H new ATOM 67 N PHE A 5 1.509 5.066 3.354 1.00 1.14 N ATOM 68 CA PHE A 5 2.930 4.745 3.304 1.00 1.43 C ATOM 69 C PHE A 5 3.172 3.517 2.434 1.00 1.59 C ATOM 70 O PHE A 5 3.842 3.591 1.404 1.00 1.55 O ATOM 71 CB PHE A 5 3.469 4.496 4.715 1.00 1.70 C ATOM 72 CG PHE A 5 2.985 5.494 5.728 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.551 6.757 5.804 1.00 1.96 C ATOM 74 CD2 PHE A 5 1.961 5.169 6.603 1.00 2.16 C ATOM 75 CE1 PHE A 5 3.104 7.676 6.733 1.00 2.35 C ATOM 76 CE2 PHE A 5 1.509 6.084 7.533 1.00 2.54 C ATOM 77 CZ PHE A 5 2.081 7.339 7.599 1.00 2.60 C ATOM 0 H PHE A 5 0.902 4.265 3.527 1.00 1.14 H new ATOM 0 HA PHE A 5 3.456 5.594 2.867 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.178 3.496 5.035 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.558 4.517 4.688 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.350 7.025 5.129 1.00 1.96 H new ATOM 0 HD2 PHE A 5 1.511 4.188 6.557 1.00 2.16 H new ATOM 0 HE1 PHE A 5 3.553 8.657 6.783 1.00 2.35 H new ATOM 0 HE2 PHE A 5 0.709 5.818 8.208 1.00 2.54 H new ATOM 0 HZ PHE A 5 1.730 8.056 8.326 1.00 2.60 H new ATOM 87 N GLY A 6 2.617 2.388 2.859 1.00 2.04 N ATOM 88 CA GLY A 6 2.772 1.153 2.115 1.00 2.45 C ATOM 89 C GLY A 6 1.629 0.192 2.366 1.00 2.10 C ATOM 90 O GLY A 6 0.479 0.609 2.508 1.00 1.85 O ATOM 0 H GLY A 6 2.060 2.306 3.710 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.830 1.376 1.050 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.713 0.678 2.393 1.00 2.45 H new ATOM 94 N CYS A 7 1.939 -1.099 2.422 1.00 2.17 N ATOM 95 CA CYS A 7 0.922 -2.115 2.665 1.00 1.90 C ATOM 96 C CYS A 7 0.775 -2.389 4.160 1.00 1.77 C ATOM 97 O CYS A 7 0.651 -3.537 4.584 1.00 1.94 O ATOM 98 CB CYS A 7 1.261 -3.406 1.911 1.00 2.12 C ATOM 99 SG CYS A 7 2.759 -4.260 2.492 1.00 2.20 S ATOM 0 H CYS A 7 2.883 -1.465 2.303 1.00 2.17 H new ATOM 0 HA CYS A 7 -0.031 -1.739 2.294 1.00 1.90 H new ATOM 0 HB2 CYS A 7 0.416 -4.090 1.992 1.00 2.12 H new ATOM 0 HB3 CYS A 7 1.381 -3.171 0.853 1.00 2.12 H new ATOM 104 N ALA A 8 0.792 -1.319 4.954 1.00 2.01 N ATOM 105 CA ALA A 8 0.660 -1.426 6.405 1.00 2.15 C ATOM 106 C ALA A 8 -0.533 -2.294 6.791 1.00 1.86 C ATOM 107 O ALA A 8 -0.370 -3.432 7.228 1.00 2.17 O ATOM 108 CB ALA A 8 0.530 -0.042 7.024 1.00 2.55 C ATOM 0 H ALA A 8 0.897 -0.363 4.613 1.00 2.01 H new ATOM 0 HA ALA A 8 1.560 -1.905 6.791 1.00 2.15 H new ATOM 0 HB1 ALA A 8 0.432 -0.135 8.106 1.00 2.55 H new ATOM 0 HB2 ALA A 8 1.417 0.546 6.789 1.00 2.55 H new ATOM 0 HB3 ALA A 8 -0.352 0.455 6.621 1.00 2.55 H new ATOM 114 N LEU A 9 -1.732 -1.751 6.624 1.00 1.84 N ATOM 115 CA LEU A 9 -2.948 -2.481 6.954 1.00 1.78 C ATOM 116 C LEU A 9 -3.539 -3.140 5.713 1.00 1.36 C ATOM 117 O LEU A 9 -4.752 -3.325 5.615 1.00 1.51 O ATOM 118 CB LEU A 9 -3.976 -1.547 7.588 1.00 2.26 C ATOM 119 CG LEU A 9 -3.625 -1.067 8.996 1.00 2.99 C ATOM 120 CD1 LEU A 9 -3.296 -2.247 9.900 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.467 -0.082 8.956 1.00 3.11 C ATOM 0 H LEU A 9 -1.888 -0.810 6.263 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.689 -3.261 7.670 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -4.101 -0.677 6.944 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.938 -2.059 7.623 1.00 2.26 H new ATOM 0 HG LEU A 9 -4.494 -0.554 9.407 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -3.049 -1.883 10.897 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -4.158 -2.911 9.959 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -2.445 -2.792 9.492 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -2.234 0.247 9.969 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -1.592 -0.566 8.521 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -2.744 0.780 8.349 1.00 3.11 H new ATOM 133 N VAL A 10 -2.674 -3.492 4.765 1.00 1.09 N ATOM 134 CA VAL A 10 -3.118 -4.126 3.533 1.00 0.95 C ATOM 135 C VAL A 10 -2.811 -5.626 3.532 1.00 0.86 C ATOM 136 O VAL A 10 -3.665 -6.430 3.904 1.00 1.06 O ATOM 137 CB VAL A 10 -2.485 -3.456 2.296 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.964 -4.120 1.014 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.802 -1.967 2.282 1.00 1.63 C ATOM 0 H VAL A 10 -1.666 -3.348 4.828 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.199 -3.997 3.481 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.404 -3.580 2.354 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.504 -3.630 0.156 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.684 -5.173 1.023 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.048 -4.033 0.943 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -2.349 -1.507 1.404 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -3.882 -1.825 2.250 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -2.402 -1.501 3.183 1.00 1.63 H new ATOM 149 N ASP A 11 -1.600 -6.012 3.119 1.00 0.96 N ATOM 150 CA ASP A 11 -1.247 -7.431 3.085 1.00 1.15 C ATOM 151 C ASP A 11 0.244 -7.681 3.292 1.00 1.38 C ATOM 152 O ASP A 11 0.805 -8.598 2.692 1.00 1.99 O ATOM 153 CB ASP A 11 -1.679 -8.048 1.756 1.00 1.49 C ATOM 154 CG ASP A 11 -1.682 -9.563 1.796 1.00 2.11 C ATOM 155 OD1 ASP A 11 -2.716 -10.144 2.188 1.00 2.07 O ATOM 156 OD2 ASP A 11 -0.652 -10.168 1.433 1.00 2.90 O ATOM 0 H ASP A 11 -0.864 -5.377 2.810 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.776 -7.901 3.915 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.677 -7.692 1.501 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.008 -7.709 0.966 1.00 1.49 H new ATOM 161 N CYS A 12 0.886 -6.888 4.140 1.00 1.17 N ATOM 162 CA CYS A 12 2.319 -7.076 4.402 1.00 1.51 C ATOM 163 C CYS A 12 2.931 -5.949 5.235 1.00 1.88 C ATOM 164 O CYS A 12 4.125 -5.670 5.118 1.00 2.20 O ATOM 165 CB CYS A 12 3.093 -7.231 3.086 1.00 1.32 C ATOM 166 SG CYS A 12 2.542 -6.132 1.740 1.00 1.76 S ATOM 0 H CYS A 12 0.453 -6.120 4.653 1.00 1.17 H new ATOM 0 HA CYS A 12 2.404 -7.990 4.990 1.00 1.51 H new ATOM 0 HB2 CYS A 12 4.150 -7.045 3.278 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.007 -8.264 2.750 1.00 1.32 H new ATOM 171 N GLY A 13 2.125 -5.316 6.084 1.00 2.07 N ATOM 172 CA GLY A 13 2.626 -4.239 6.928 1.00 2.67 C ATOM 173 C GLY A 13 3.450 -3.207 6.171 1.00 2.12 C ATOM 174 O GLY A 13 3.683 -3.349 4.975 1.00 1.94 O ATOM 0 H GLY A 13 1.134 -5.528 6.204 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.783 -3.740 7.405 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.236 -4.666 7.724 1.00 2.67 H new ATOM 178 N PRO A 14 3.900 -2.141 6.854 1.00 2.13 N ATOM 179 CA PRO A 14 4.704 -1.088 6.231 1.00 2.09 C ATOM 180 C PRO A 14 6.176 -1.474 6.110 1.00 2.16 C ATOM 181 O PRO A 14 7.039 -0.875 6.752 1.00 2.62 O ATOM 182 CB PRO A 14 4.532 0.081 7.197 1.00 2.47 C ATOM 183 CG PRO A 14 4.360 -0.562 8.532 1.00 2.68 C ATOM 184 CD PRO A 14 3.655 -1.873 8.284 1.00 2.57 C ATOM 0 HA PRO A 14 4.389 -0.873 5.210 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.400 0.740 7.182 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.666 0.689 6.935 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.325 -0.724 9.012 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.776 0.074 9.197 1.00 2.68 H new ATOM 0 HD2 PRO A 14 4.055 -2.667 8.914 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.589 -1.801 8.500 1.00 2.57 H new ATOM 192 N ASN A 15 6.457 -2.476 5.284 1.00 1.89 N ATOM 193 CA ASN A 15 7.828 -2.939 5.088 1.00 2.09 C ATOM 194 C ASN A 15 8.036 -3.506 3.683 1.00 1.59 C ATOM 195 O ASN A 15 9.096 -3.322 3.085 1.00 1.59 O ATOM 196 CB ASN A 15 8.183 -3.999 6.131 1.00 2.59 C ATOM 197 CG ASN A 15 8.075 -3.475 7.549 1.00 2.94 C ATOM 198 OD1 ASN A 15 7.021 -3.566 8.178 1.00 3.03 O ATOM 199 ND2 ASN A 15 9.169 -2.922 8.060 1.00 3.74 N ATOM 0 H ASN A 15 5.758 -2.982 4.741 1.00 1.89 H new ATOM 0 HA ASN A 15 8.486 -2.078 5.206 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.521 -4.857 6.012 1.00 2.59 H new ATOM 0 HB3 ASN A 15 9.199 -4.353 5.954 1.00 2.59 H new ATOM 0 HD21 ASN A 15 9.157 -2.552 9.010 1.00 3.74 H new ATOM 0 HD22 ASN A 15 10.021 -2.868 7.502 1.00 3.74 H new ATOM 206 N ARG A 16 7.025 -4.194 3.162 1.00 1.32 N ATOM 207 CA ARG A 16 7.112 -4.788 1.833 1.00 0.97 C ATOM 208 C ARG A 16 6.628 -3.810 0.764 1.00 1.13 C ATOM 209 O ARG A 16 5.640 -3.104 0.961 1.00 1.54 O ATOM 210 CB ARG A 16 6.286 -6.075 1.770 1.00 0.97 C ATOM 211 CG ARG A 16 6.898 -7.238 2.537 1.00 1.66 C ATOM 212 CD ARG A 16 6.963 -6.956 4.030 1.00 1.96 C ATOM 213 NE ARG A 16 7.443 -8.114 4.783 1.00 2.70 N ATOM 214 CZ ARG A 16 7.334 -8.237 6.104 1.00 3.42 C ATOM 215 NH1 ARG A 16 6.759 -7.280 6.821 1.00 3.70 N ATOM 216 NH2 ARG A 16 7.799 -9.323 6.707 1.00 4.27 N ATOM 0 H ARG A 16 6.138 -4.354 3.639 1.00 1.32 H new ATOM 0 HA ARG A 16 8.158 -5.024 1.638 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.290 -5.876 2.165 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.163 -6.365 0.727 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.310 -8.139 2.362 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.902 -7.435 2.160 1.00 1.66 H new ATOM 0 HD2 ARG A 16 7.622 -6.107 4.211 1.00 1.96 H new ATOM 0 HD3 ARG A 16 5.973 -6.674 4.390 1.00 1.96 H new ATOM 0 HE ARG A 16 7.888 -8.872 4.265 1.00 2.70 H new ATOM 0 HH11 ARG A 16 6.398 -6.445 6.360 1.00 3.70 H new ATOM 0 HH12 ARG A 16 6.678 -7.380 7.833 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.239 -10.062 6.159 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.717 -9.419 7.719 1.00 4.27 H new ATOM 230 N PRO A 17 7.324 -3.758 -0.387 1.00 1.34 N ATOM 231 CA PRO A 17 6.961 -2.863 -1.486 1.00 1.75 C ATOM 232 C PRO A 17 5.794 -3.397 -2.308 1.00 1.40 C ATOM 233 O PRO A 17 5.542 -4.601 -2.336 1.00 1.74 O ATOM 234 CB PRO A 17 8.235 -2.819 -2.327 1.00 2.56 C ATOM 235 CG PRO A 17 8.866 -4.152 -2.115 1.00 2.62 C ATOM 236 CD PRO A 17 8.520 -4.564 -0.706 1.00 1.72 C ATOM 0 HA PRO A 17 6.630 -1.887 -1.132 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.010 -2.649 -3.380 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.894 -2.012 -2.007 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.491 -4.879 -2.836 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.946 -4.097 -2.250 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.312 -5.632 -0.641 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.338 -4.356 -0.016 1.00 1.72 H new ATOM 244 N CYS A 18 5.085 -2.493 -2.977 1.00 1.44 N ATOM 245 CA CYS A 18 3.941 -2.872 -3.800 1.00 1.36 C ATOM 246 C CYS A 18 3.826 -1.957 -5.016 1.00 1.33 C ATOM 247 O CYS A 18 4.522 -0.945 -5.111 1.00 2.27 O ATOM 248 CB CYS A 18 2.655 -2.813 -2.972 1.00 2.19 C ATOM 249 SG CYS A 18 2.798 -3.584 -1.325 1.00 2.85 S ATOM 0 H CYS A 18 5.282 -1.492 -2.965 1.00 1.44 H new ATOM 0 HA CYS A 18 4.091 -3.893 -4.150 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.361 -1.771 -2.850 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.856 -3.307 -3.525 1.00 2.19 H new ATOM 254 N ARG A 19 2.944 -2.317 -5.944 1.00 0.99 N ATOM 255 CA ARG A 19 2.745 -1.528 -7.155 1.00 1.62 C ATOM 256 C ARG A 19 1.667 -0.469 -6.948 1.00 1.24 C ATOM 257 O ARG A 19 0.619 -0.741 -6.362 1.00 1.80 O ATOM 258 CB ARG A 19 2.367 -2.437 -8.326 1.00 2.73 C ATOM 259 CG ARG A 19 3.533 -3.241 -8.881 1.00 3.50 C ATOM 260 CD ARG A 19 4.155 -4.135 -7.819 1.00 4.02 C ATOM 261 NE ARG A 19 5.206 -4.986 -8.371 1.00 4.81 N ATOM 262 CZ ARG A 19 5.951 -5.813 -7.641 1.00 5.57 C ATOM 263 NH1 ARG A 19 5.761 -5.906 -6.331 1.00 5.63 N ATOM 264 NH2 ARG A 19 6.886 -6.551 -8.223 1.00 6.47 N ATOM 0 H ARG A 19 2.357 -3.149 -5.881 1.00 0.99 H new ATOM 0 HA ARG A 19 3.683 -1.022 -7.385 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.585 -3.124 -8.003 1.00 2.73 H new ATOM 0 HB3 ARG A 19 1.945 -1.828 -9.125 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.189 -3.852 -9.716 1.00 3.50 H new ATOM 0 HG3 ARG A 19 4.290 -2.562 -9.274 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.569 -3.518 -7.022 1.00 4.02 H new ATOM 0 HD3 ARG A 19 3.381 -4.758 -7.370 1.00 4.02 H new ATOM 0 HE ARG A 19 5.379 -4.944 -9.375 1.00 4.81 H new ATOM 0 HH11 ARG A 19 5.041 -5.342 -5.879 1.00 5.63 H new ATOM 0 HH12 ARG A 19 6.335 -6.541 -5.776 1.00 5.63 H new ATOM 0 HH21 ARG A 19 7.034 -6.485 -9.230 1.00 6.47 H new ATOM 0 HH22 ARG A 19 7.457 -7.185 -7.664 1.00 6.47 H new ATOM 278 N ASP A 20 1.933 0.738 -7.436 1.00 0.93 N ATOM 279 CA ASP A 20 0.988 1.841 -7.305 1.00 1.08 C ATOM 280 C ASP A 20 0.488 2.298 -8.672 1.00 0.84 C ATOM 281 O ASP A 20 1.225 2.264 -9.658 1.00 1.04 O ATOM 282 CB ASP A 20 1.642 3.013 -6.571 1.00 2.00 C ATOM 283 CG ASP A 20 2.859 3.545 -7.302 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.696 4.455 -8.142 1.00 3.19 O ATOM 285 OD2 ASP A 20 3.975 3.051 -7.035 1.00 3.46 O ATOM 0 H ASP A 20 2.795 0.977 -7.926 1.00 0.93 H new ATOM 0 HA ASP A 20 0.134 1.488 -6.727 1.00 1.08 H new ATOM 0 HB2 ASP A 20 0.914 3.815 -6.451 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.933 2.695 -5.570 1.00 2.00 H new ATOM 290 N THR A 21 -0.769 2.726 -8.722 1.00 0.99 N ATOM 291 CA THR A 21 -1.372 3.190 -9.966 1.00 1.20 C ATOM 292 C THR A 21 -1.581 4.702 -9.943 1.00 1.03 C ATOM 293 O THR A 21 -1.584 5.353 -10.988 1.00 1.48 O ATOM 294 CB THR A 21 -2.724 2.497 -10.224 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.556 1.075 -10.212 1.00 2.48 O ATOM 296 CG2 THR A 21 -3.311 2.929 -11.562 1.00 2.19 C ATOM 0 H THR A 21 -1.391 2.761 -7.914 1.00 0.99 H new ATOM 0 HA THR A 21 -0.682 2.934 -10.770 1.00 1.20 H new ATOM 0 HB THR A 21 -3.412 2.790 -9.431 1.00 1.78 H new ATOM 0 HG1 THR A 21 -3.420 0.642 -10.375 1.00 2.48 H new ATOM 0 HG21 THR A 21 -4.265 2.426 -11.720 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.466 4.008 -11.560 1.00 2.19 H new ATOM 0 HG23 THR A 21 -2.623 2.663 -12.364 1.00 2.19 H new ATOM 304 N GLY A 22 -1.757 5.255 -8.746 1.00 0.81 N ATOM 305 CA GLY A 22 -1.964 6.684 -8.614 1.00 0.92 C ATOM 306 C GLY A 22 -1.690 7.183 -7.208 1.00 0.88 C ATOM 307 O GLY A 22 -0.659 6.861 -6.617 1.00 1.14 O ATOM 0 H GLY A 22 -1.760 4.738 -7.867 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.315 7.208 -9.315 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -2.991 6.926 -8.888 1.00 0.92 H new ATOM 311 N PHE A 23 -2.618 7.970 -6.670 1.00 1.07 N ATOM 312 CA PHE A 23 -2.471 8.515 -5.319 1.00 1.36 C ATOM 313 C PHE A 23 -3.079 7.573 -4.284 1.00 1.25 C ATOM 314 O PHE A 23 -4.293 7.371 -4.252 1.00 1.95 O ATOM 315 CB PHE A 23 -3.133 9.893 -5.227 1.00 1.93 C ATOM 316 CG PHE A 23 -4.318 10.024 -6.133 1.00 2.13 C ATOM 317 CD1 PHE A 23 -5.566 9.580 -5.733 1.00 2.69 C ATOM 318 CD2 PHE A 23 -4.171 10.559 -7.401 1.00 2.21 C ATOM 319 CE1 PHE A 23 -6.649 9.672 -6.580 1.00 3.30 C ATOM 320 CE2 PHE A 23 -5.249 10.648 -8.255 1.00 2.67 C ATOM 321 CZ PHE A 23 -6.488 10.205 -7.844 1.00 3.20 C ATOM 0 H PHE A 23 -3.478 8.245 -7.145 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.407 8.618 -5.108 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -3.445 10.074 -4.198 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -2.401 10.661 -5.478 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -5.692 9.157 -4.747 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -3.202 10.910 -7.724 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -7.620 9.328 -6.257 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -5.123 11.064 -9.244 1.00 2.67 H new ATOM 0 HZ PHE A 23 -7.334 10.275 -8.511 1.00 3.20 H new ATOM 349 N SER A 25 -2.606 4.023 -3.673 1.00 0.83 N ATOM 350 CA SER A 25 -3.135 2.833 -4.324 1.00 0.83 C ATOM 351 C SER A 25 -2.076 1.739 -4.339 1.00 0.74 C ATOM 352 O SER A 25 -1.598 1.334 -5.398 1.00 1.06 O ATOM 353 CB SER A 25 -3.581 3.156 -5.752 1.00 0.96 C ATOM 354 OG SER A 25 -2.500 3.643 -6.528 1.00 1.72 O ATOM 0 HA SER A 25 -4.002 2.483 -3.764 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.993 2.261 -6.218 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.378 3.899 -5.728 1.00 0.96 H new ATOM 0 HG SER A 25 -1.833 4.054 -5.939 1.00 1.72 H new ATOM 360 N CYS A 26 -1.722 1.263 -3.155 1.00 0.57 N ATOM 361 CA CYS A 26 -0.702 0.235 -3.020 1.00 0.56 C ATOM 362 C CYS A 26 -1.310 -1.162 -3.081 1.00 0.52 C ATOM 363 O CYS A 26 -2.103 -1.546 -2.221 1.00 0.76 O ATOM 364 CB CYS A 26 0.045 0.427 -1.700 1.00 0.82 C ATOM 365 SG CYS A 26 0.893 2.032 -1.552 1.00 1.98 S ATOM 0 H CYS A 26 -2.127 1.573 -2.272 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.005 0.331 -3.853 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.662 0.324 -0.877 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.779 -0.371 -1.591 1.00 0.82 H new ATOM 370 N ASP A 27 -0.931 -1.918 -4.109 1.00 0.57 N ATOM 371 CA ASP A 27 -1.434 -3.274 -4.290 1.00 0.82 C ATOM 372 C ASP A 27 -0.314 -4.210 -4.736 1.00 1.04 C ATOM 373 O ASP A 27 0.195 -4.100 -5.851 1.00 1.17 O ATOM 374 CB ASP A 27 -2.569 -3.287 -5.316 1.00 1.01 C ATOM 375 CG ASP A 27 -3.156 -4.670 -5.514 1.00 1.35 C ATOM 376 OD1 ASP A 27 -2.657 -5.408 -6.389 1.00 1.82 O ATOM 377 OD2 ASP A 27 -4.117 -5.016 -4.794 1.00 2.01 O ATOM 0 H ASP A 27 -0.276 -1.612 -4.829 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.819 -3.626 -3.333 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -3.355 -2.605 -4.992 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.196 -2.914 -6.270 1.00 1.01 H new ATOM 382 N CYS A 28 0.063 -5.131 -3.856 1.00 1.41 N ATOM 383 CA CYS A 28 1.124 -6.089 -4.152 1.00 1.76 C ATOM 384 C CYS A 28 0.592 -7.518 -4.117 1.00 2.29 C ATOM 385 O CYS A 28 0.136 -8.005 -5.173 1.00 2.84 O ATOM 386 CB CYS A 28 2.284 -5.940 -3.162 1.00 2.09 C ATOM 387 SG CYS A 28 1.799 -5.342 -1.509 1.00 2.38 S ATOM 388 OXT CYS A 28 0.637 -8.139 -3.034 1.00 2.62 O ATOM 0 H CYS A 28 -0.351 -5.235 -2.930 1.00 1.41 H new ATOM 0 HA CYS A 28 1.491 -5.878 -5.156 1.00 1.76 H new ATOM 0 HB2 CYS A 28 2.779 -6.905 -3.054 1.00 2.09 H new ATOM 0 HB3 CYS A 28 3.017 -5.252 -3.582 1.00 2.09 H new