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+ -134:sc= 0.665 (180deg=0.0391) USER MOD Single : A 15 ASN : amide:sc= -1.09 K(o=-1.1,f=-3.9!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 57:sc= 0.54 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.816 0.352 -0.836 1.00 1.91 N ATOM 2 CA PHE A 1 -8.092 0.760 0.395 1.00 1.58 C ATOM 3 C PHE A 1 -6.924 1.682 0.063 1.00 1.22 C ATOM 4 O PHE A 1 -6.137 1.406 -0.843 1.00 1.22 O ATOM 5 CB PHE A 1 -7.587 -0.476 1.144 1.00 1.51 C ATOM 6 CG PHE A 1 -6.800 -1.421 0.283 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.455 -1.200 0.035 1.00 1.63 C ATOM 8 CD2 PHE A 1 -7.407 -2.533 -0.279 1.00 0.98 C ATOM 9 CE1 PHE A 1 -4.729 -2.070 -0.756 1.00 1.89 C ATOM 10 CE2 PHE A 1 -6.686 -3.407 -1.072 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.347 -3.175 -1.310 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.840 0.447 -0.684 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.525 0.961 -1.628 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.590 -0.638 -1.060 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.788 1.306 1.032 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.965 -0.155 1.979 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.439 -1.008 1.567 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.968 -0.337 0.465 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -8.455 -2.719 -0.096 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -3.681 -1.887 -0.941 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -7.170 -4.270 -1.504 1.00 1.21 H new ATOM 0 HZ PHE A 1 -4.782 -3.856 -1.929 1.00 1.67 H new ATOM 23 N PHE A 2 -6.818 2.781 0.805 1.00 1.12 N ATOM 24 CA PHE A 2 -5.751 3.752 0.594 1.00 0.89 C ATOM 25 C PHE A 2 -4.465 3.317 1.290 1.00 0.68 C ATOM 26 O PHE A 2 -4.503 2.734 2.373 1.00 0.76 O ATOM 27 CB PHE A 2 -6.182 5.126 1.109 1.00 1.09 C ATOM 28 CG PHE A 2 -6.665 5.109 2.532 1.00 1.83 C ATOM 29 CD1 PHE A 2 -5.768 5.205 3.584 1.00 2.03 C ATOM 30 CD2 PHE A 2 -8.017 4.998 2.816 1.00 2.76 C ATOM 31 CE1 PHE A 2 -6.212 5.189 4.894 1.00 2.97 C ATOM 32 CE2 PHE A 2 -8.466 4.981 4.123 1.00 3.82 C ATOM 33 CZ PHE A 2 -7.562 5.077 5.163 1.00 3.88 C ATOM 0 H PHE A 2 -7.461 3.021 1.560 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.556 3.812 -0.477 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.342 5.816 1.027 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -6.975 5.513 0.469 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.711 5.293 3.379 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -8.728 4.924 2.006 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -5.504 5.264 5.706 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -9.522 4.893 4.331 1.00 3.82 H new ATOM 0 HZ PHE A 2 -7.910 5.064 6.185 1.00 3.88 H new ATOM 43 N CYS A 3 -3.330 3.605 0.662 1.00 0.57 N ATOM 44 CA CYS A 3 -2.033 3.245 1.225 1.00 0.57 C ATOM 45 C CYS A 3 -1.308 4.480 1.761 1.00 0.61 C ATOM 46 O CYS A 3 -0.990 5.396 1.003 1.00 0.99 O ATOM 47 CB CYS A 3 -1.168 2.548 0.175 1.00 0.93 C ATOM 48 SG CYS A 3 -0.696 3.605 -1.233 1.00 1.70 S ATOM 0 H CYS A 3 -3.281 4.086 -0.236 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.206 2.558 2.054 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.262 2.178 0.655 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.706 1.679 -0.203 1.00 0.93 H new ATOM 53 N PRO A 4 -1.039 4.527 3.080 1.00 0.70 N ATOM 54 CA PRO A 4 -0.348 5.653 3.697 1.00 1.04 C ATOM 55 C PRO A 4 1.170 5.510 3.631 1.00 1.10 C ATOM 56 O PRO A 4 1.898 6.499 3.712 1.00 1.34 O ATOM 57 CB PRO A 4 -0.829 5.583 5.142 1.00 1.45 C ATOM 58 CG PRO A 4 -1.028 4.127 5.400 1.00 1.44 C ATOM 59 CD PRO A 4 -1.396 3.497 4.076 1.00 0.96 C ATOM 0 HA PRO A 4 -0.561 6.598 3.198 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.095 6.010 5.826 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.755 6.141 5.279 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.120 3.678 5.803 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.816 3.969 6.136 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.846 2.571 3.908 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.457 3.250 4.032 1.00 0.96 H new ATOM 67 N PHE A 5 1.643 4.273 3.484 1.00 1.14 N ATOM 68 CA PHE A 5 3.077 4.012 3.413 1.00 1.43 C ATOM 69 C PHE A 5 3.372 2.783 2.555 1.00 1.59 C ATOM 70 O PHE A 5 4.420 2.154 2.699 1.00 1.55 O ATOM 71 CB PHE A 5 3.647 3.813 4.820 1.00 1.70 C ATOM 72 CG PHE A 5 3.059 4.742 5.845 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.468 6.064 5.921 1.00 1.96 C ATOM 74 CD2 PHE A 5 2.093 4.292 6.729 1.00 2.16 C ATOM 75 CE1 PHE A 5 2.922 6.918 6.861 1.00 2.35 C ATOM 76 CE2 PHE A 5 1.544 5.141 7.670 1.00 2.54 C ATOM 77 CZ PHE A 5 1.959 6.455 7.736 1.00 2.60 C ATOM 0 H PHE A 5 1.057 3.441 3.412 1.00 1.14 H new ATOM 0 HA PHE A 5 3.554 4.875 2.949 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.471 2.783 5.132 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.727 3.957 4.789 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.221 6.431 5.239 1.00 1.96 H new ATOM 0 HD2 PHE A 5 1.765 3.264 6.682 1.00 2.16 H new ATOM 0 HE1 PHE A 5 3.248 7.946 6.911 1.00 2.35 H new ATOM 0 HE2 PHE A 5 0.791 4.777 8.353 1.00 2.54 H new ATOM 0 HZ PHE A 5 1.531 7.121 8.471 1.00 2.60 H new ATOM 87 N GLY A 6 2.444 2.443 1.663 1.00 2.04 N ATOM 88 CA GLY A 6 2.633 1.289 0.800 1.00 2.45 C ATOM 89 C GLY A 6 1.843 0.078 1.260 1.00 2.10 C ATOM 90 O GLY A 6 0.618 0.048 1.145 1.00 1.85 O ATOM 0 H GLY A 6 1.567 2.945 1.523 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.335 1.548 -0.216 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.693 1.035 0.766 1.00 2.45 H new ATOM 94 N CYS A 7 2.547 -0.921 1.784 1.00 2.17 N ATOM 95 CA CYS A 7 1.905 -2.142 2.264 1.00 1.90 C ATOM 96 C CYS A 7 1.509 -2.016 3.737 1.00 1.77 C ATOM 97 O CYS A 7 1.146 -3.003 4.375 1.00 1.94 O ATOM 98 CB CYS A 7 2.845 -3.338 2.068 1.00 2.12 C ATOM 99 SG CYS A 7 2.107 -4.957 2.471 1.00 2.20 S ATOM 0 H CYS A 7 3.562 -0.910 1.887 1.00 2.17 H new ATOM 0 HA CYS A 7 0.996 -2.301 1.684 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.180 -3.354 1.031 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.731 -3.193 2.687 1.00 2.12 H new ATOM 104 N ALA A 8 1.572 -0.796 4.269 1.00 2.01 N ATOM 105 CA ALA A 8 1.222 -0.548 5.664 1.00 2.15 C ATOM 106 C ALA A 8 -0.174 -1.066 5.992 1.00 1.86 C ATOM 107 O ALA A 8 -0.391 -1.674 7.039 1.00 2.17 O ATOM 108 CB ALA A 8 1.317 0.938 5.973 1.00 2.55 C ATOM 0 H ALA A 8 1.862 0.035 3.754 1.00 2.01 H new ATOM 0 HA ALA A 8 1.933 -1.090 6.287 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.054 1.110 7.017 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.336 1.282 5.794 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.630 1.488 5.330 1.00 2.55 H new ATOM 114 N LEU A 9 -1.118 -0.821 5.090 1.00 1.84 N ATOM 115 CA LEU A 9 -2.494 -1.261 5.290 1.00 1.78 C ATOM 116 C LEU A 9 -2.977 -2.087 4.102 1.00 1.36 C ATOM 117 O LEU A 9 -4.153 -2.043 3.740 1.00 1.51 O ATOM 118 CB LEU A 9 -3.408 -0.053 5.494 1.00 2.26 C ATOM 119 CG LEU A 9 -4.552 -0.270 6.485 1.00 2.99 C ATOM 120 CD1 LEU A 9 -5.445 -1.414 6.034 1.00 3.77 C ATOM 121 CD2 LEU A 9 -4.007 -0.534 7.881 1.00 3.11 C ATOM 0 H LEU A 9 -0.956 -0.321 4.215 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.527 -1.888 6.181 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.804 0.787 5.837 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.831 0.231 4.530 1.00 2.26 H new ATOM 0 HG LEU A 9 -5.153 0.639 6.517 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -6.252 -1.551 6.754 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -5.866 -1.183 5.056 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -4.858 -2.330 5.969 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -4.836 -0.686 8.572 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.380 -1.426 7.864 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -3.414 0.320 8.208 1.00 3.11 H new ATOM 133 N VAL A 10 -2.064 -2.839 3.496 1.00 1.09 N ATOM 134 CA VAL A 10 -2.407 -3.673 2.352 1.00 0.95 C ATOM 135 C VAL A 10 -2.545 -5.143 2.754 1.00 0.86 C ATOM 136 O VAL A 10 -3.641 -5.599 3.078 1.00 1.06 O ATOM 137 CB VAL A 10 -1.371 -3.525 1.217 1.00 1.26 C ATOM 138 CG1 VAL A 10 -1.726 -4.418 0.038 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.273 -2.072 0.782 1.00 1.63 C ATOM 0 H VAL A 10 -1.085 -2.887 3.777 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.372 -3.327 1.982 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.399 -3.841 1.595 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -0.981 -4.296 -0.748 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -1.744 -5.459 0.362 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -2.708 -4.141 -0.346 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.539 -1.981 -0.019 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.245 -1.733 0.424 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -0.964 -1.459 1.629 1.00 1.63 H new ATOM 149 N ASP A 11 -1.439 -5.886 2.735 1.00 0.96 N ATOM 150 CA ASP A 11 -1.471 -7.299 3.096 1.00 1.15 C ATOM 151 C ASP A 11 -0.143 -7.755 3.693 1.00 1.38 C ATOM 152 O ASP A 11 0.336 -8.849 3.395 1.00 1.99 O ATOM 153 CB ASP A 11 -1.810 -8.149 1.868 1.00 1.49 C ATOM 154 CG ASP A 11 -1.996 -9.614 2.211 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.102 -9.982 2.660 1.00 2.07 O ATOM 156 OD2 ASP A 11 -1.037 -10.393 2.030 1.00 2.90 O ATOM 0 H ASP A 11 -0.517 -5.535 2.475 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.243 -7.431 3.854 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.721 -7.768 1.407 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.014 -8.050 1.130 1.00 1.49 H new ATOM 161 N CYS A 12 0.452 -6.920 4.540 1.00 1.17 N ATOM 162 CA CYS A 12 1.725 -7.267 5.165 1.00 1.51 C ATOM 163 C CYS A 12 2.164 -6.208 6.173 1.00 1.88 C ATOM 164 O CYS A 12 2.707 -6.528 7.231 1.00 2.20 O ATOM 165 CB CYS A 12 2.808 -7.453 4.091 1.00 1.32 C ATOM 166 SG CYS A 12 3.580 -5.906 3.500 1.00 1.76 S ATOM 0 H CYS A 12 0.079 -6.009 4.807 1.00 1.17 H new ATOM 0 HA CYS A 12 1.586 -8.204 5.705 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.588 -8.101 4.491 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.369 -7.971 3.239 1.00 1.32 H new ATOM 171 N GLY A 13 1.924 -4.946 5.838 1.00 2.07 N ATOM 172 CA GLY A 13 2.315 -3.856 6.710 1.00 2.67 C ATOM 173 C GLY A 13 3.418 -3.012 6.097 1.00 2.12 C ATOM 174 O GLY A 13 3.788 -3.223 4.943 1.00 1.94 O ATOM 0 H GLY A 13 1.464 -4.658 4.975 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.449 -3.228 6.917 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.653 -4.258 7.665 1.00 2.67 H new ATOM 178 N PRO A 14 3.965 -2.043 6.849 1.00 2.13 N ATOM 179 CA PRO A 14 5.033 -1.172 6.351 1.00 2.09 C ATOM 180 C PRO A 14 6.371 -1.898 6.244 1.00 2.16 C ATOM 181 O PRO A 14 7.315 -1.594 6.975 1.00 2.62 O ATOM 182 CB PRO A 14 5.102 -0.068 7.406 1.00 2.47 C ATOM 183 CG PRO A 14 4.633 -0.722 8.659 1.00 2.68 C ATOM 184 CD PRO A 14 3.588 -1.721 8.237 1.00 2.57 C ATOM 0 HA PRO A 14 4.830 -0.807 5.344 1.00 2.09 H new ATOM 0 HB2 PRO A 14 6.117 0.315 7.514 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.468 0.778 7.138 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.458 -1.214 9.175 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.216 0.011 9.350 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.599 -2.607 8.872 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.584 -1.301 8.294 1.00 2.57 H new ATOM 192 N ASN A 15 6.446 -2.859 5.328 1.00 1.89 N ATOM 193 CA ASN A 15 7.669 -3.629 5.127 1.00 2.09 C ATOM 194 C ASN A 15 7.876 -3.956 3.651 1.00 1.59 C ATOM 195 O ASN A 15 8.930 -3.665 3.083 1.00 1.59 O ATOM 196 CB ASN A 15 7.620 -4.921 5.946 1.00 2.59 C ATOM 197 CG ASN A 15 8.909 -5.716 5.856 1.00 2.94 C ATOM 198 OD1 ASN A 15 9.611 -5.673 4.846 1.00 3.03 O ATOM 199 ND2 ASN A 15 9.227 -6.448 6.917 1.00 3.74 N ATOM 0 H ASN A 15 5.675 -3.123 4.714 1.00 1.89 H new ATOM 0 HA ASN A 15 8.509 -3.022 5.464 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.419 -4.678 6.989 1.00 2.59 H new ATOM 0 HB3 ASN A 15 6.792 -5.537 5.597 1.00 2.59 H new ATOM 0 HD21 ASN A 15 10.082 -7.004 6.915 1.00 3.74 H new ATOM 0 HD22 ASN A 15 8.616 -6.455 7.734 1.00 3.74 H new ATOM 206 N ARG A 16 6.868 -4.563 3.031 1.00 1.32 N ATOM 207 CA ARG A 16 6.949 -4.931 1.621 1.00 0.97 C ATOM 208 C ARG A 16 6.439 -3.796 0.732 1.00 1.13 C ATOM 209 O ARG A 16 5.395 -3.206 1.010 1.00 1.54 O ATOM 210 CB ARG A 16 6.137 -6.200 1.357 1.00 0.97 C ATOM 211 CG ARG A 16 6.481 -6.882 0.043 1.00 1.66 C ATOM 212 CD ARG A 16 7.890 -7.455 0.067 1.00 1.96 C ATOM 213 NE ARG A 16 8.053 -8.462 1.113 1.00 2.70 N ATOM 214 CZ ARG A 16 9.217 -9.030 1.421 1.00 3.42 C ATOM 215 NH1 ARG A 16 10.322 -8.692 0.766 1.00 3.70 N ATOM 216 NH2 ARG A 16 9.277 -9.937 2.385 1.00 4.27 N ATOM 0 H ARG A 16 5.987 -4.810 3.482 1.00 1.32 H new ATOM 0 HA ARG A 16 7.995 -5.118 1.380 1.00 0.97 H new ATOM 0 HB2 ARG A 16 6.300 -6.902 2.175 1.00 0.97 H new ATOM 0 HB3 ARG A 16 5.076 -5.949 1.359 1.00 0.97 H new ATOM 0 HG2 ARG A 16 5.765 -7.680 -0.152 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.391 -6.166 -0.774 1.00 1.66 H new ATOM 0 HD2 ARG A 16 8.118 -7.899 -0.902 1.00 1.96 H new ATOM 0 HD3 ARG A 16 8.607 -6.649 0.225 1.00 1.96 H new ATOM 0 HE ARG A 16 7.226 -8.747 1.638 1.00 2.70 H new ATOM 0 HH11 ARG A 16 10.281 -7.994 0.023 1.00 3.70 H new ATOM 0 HH12 ARG A 16 11.211 -9.130 1.006 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.431 -10.200 2.891 1.00 4.27 H new ATOM 0 HH22 ARG A 16 10.169 -10.372 2.621 1.00 4.27 H new ATOM 230 N PRO A 17 7.171 -3.475 -0.351 1.00 1.34 N ATOM 231 CA PRO A 17 6.786 -2.411 -1.277 1.00 1.75 C ATOM 232 C PRO A 17 5.790 -2.888 -2.330 1.00 1.40 C ATOM 233 O PRO A 17 6.058 -3.838 -3.065 1.00 1.74 O ATOM 234 CB PRO A 17 8.116 -2.039 -1.925 1.00 2.56 C ATOM 235 CG PRO A 17 8.889 -3.314 -1.951 1.00 2.62 C ATOM 236 CD PRO A 17 8.437 -4.119 -0.756 1.00 1.72 C ATOM 0 HA PRO A 17 6.284 -1.583 -0.776 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.971 -1.643 -2.930 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.636 -1.271 -1.352 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.705 -3.859 -2.877 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.960 -3.118 -1.903 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.287 -5.167 -1.014 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.174 -4.091 0.047 1.00 1.72 H new ATOM 244 N CYS A 18 4.642 -2.221 -2.399 1.00 1.44 N ATOM 245 CA CYS A 18 3.609 -2.576 -3.366 1.00 1.36 C ATOM 246 C CYS A 18 3.672 -1.665 -4.588 1.00 1.33 C ATOM 247 O CYS A 18 4.418 -0.685 -4.607 1.00 2.27 O ATOM 248 CB CYS A 18 2.222 -2.484 -2.723 1.00 2.19 C ATOM 249 SG CYS A 18 1.954 -3.638 -1.337 1.00 2.85 S ATOM 0 H CYS A 18 4.404 -1.432 -1.797 1.00 1.44 H new ATOM 0 HA CYS A 18 3.787 -3.602 -3.687 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.067 -1.466 -2.367 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.468 -2.672 -3.487 1.00 2.19 H new ATOM 254 N ARG A 19 2.885 -1.996 -5.607 1.00 0.99 N ATOM 255 CA ARG A 19 2.851 -1.209 -6.835 1.00 1.62 C ATOM 256 C ARG A 19 1.786 -0.122 -6.754 1.00 1.24 C ATOM 257 O ARG A 19 0.602 -0.410 -6.578 1.00 1.80 O ATOM 258 CB ARG A 19 2.583 -2.114 -8.038 1.00 2.73 C ATOM 259 CG ARG A 19 3.719 -3.078 -8.339 1.00 3.50 C ATOM 260 CD ARG A 19 5.006 -2.337 -8.664 1.00 4.02 C ATOM 261 NE ARG A 19 4.846 -1.437 -9.804 1.00 4.81 N ATOM 262 CZ ARG A 19 5.682 -0.440 -10.084 1.00 5.57 C ATOM 263 NH1 ARG A 19 6.736 -0.210 -9.310 1.00 5.63 N ATOM 264 NH2 ARG A 19 5.463 0.331 -11.141 1.00 6.47 N ATOM 0 H ARG A 19 2.262 -2.804 -5.607 1.00 0.99 H new ATOM 0 HA ARG A 19 3.823 -0.731 -6.959 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.672 -2.684 -7.857 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.402 -1.494 -8.916 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.880 -3.731 -7.481 1.00 3.50 H new ATOM 0 HG3 ARG A 19 3.443 -3.716 -9.178 1.00 3.50 H new ATOM 0 HD2 ARG A 19 5.325 -1.765 -7.793 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.795 -3.058 -8.879 1.00 4.02 H new ATOM 0 HE ARG A 19 4.047 -1.581 -10.421 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.909 -0.799 -8.495 1.00 5.63 H new ATOM 0 HH12 ARG A 19 7.373 0.556 -9.530 1.00 5.63 H new ATOM 0 HH21 ARG A 19 4.654 0.160 -11.739 1.00 6.47 H new ATOM 0 HH22 ARG A 19 6.103 1.095 -11.356 1.00 6.47 H new ATOM 278 N ASP A 20 2.216 1.129 -6.885 1.00 0.93 N ATOM 279 CA ASP A 20 1.302 2.263 -6.825 1.00 1.08 C ATOM 280 C ASP A 20 0.982 2.778 -8.226 1.00 0.84 C ATOM 281 O ASP A 20 1.852 3.308 -8.917 1.00 1.04 O ATOM 282 CB ASP A 20 1.911 3.385 -5.979 1.00 2.00 C ATOM 283 CG ASP A 20 1.008 4.600 -5.884 1.00 2.82 C ATOM 284 OD1 ASP A 20 0.107 4.603 -5.020 1.00 3.19 O ATOM 285 OD2 ASP A 20 1.205 5.548 -6.673 1.00 3.46 O ATOM 0 H ASP A 20 3.193 1.383 -7.034 1.00 0.93 H new ATOM 0 HA ASP A 20 0.373 1.930 -6.362 1.00 1.08 H new ATOM 0 HB2 ASP A 20 2.115 3.009 -4.976 1.00 2.00 H new ATOM 0 HB3 ASP A 20 2.868 3.681 -6.409 1.00 2.00 H new ATOM 290 N THR A 21 -0.272 2.616 -8.638 1.00 0.99 N ATOM 291 CA THR A 21 -0.707 3.067 -9.954 1.00 1.20 C ATOM 292 C THR A 21 -1.258 4.488 -9.888 1.00 1.03 C ATOM 293 O THR A 21 -1.148 5.254 -10.846 1.00 1.48 O ATOM 294 CB THR A 21 -1.787 2.136 -10.540 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.305 0.788 -10.571 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.175 2.571 -11.946 1.00 2.19 C ATOM 0 H THR A 21 -1.003 2.176 -8.079 1.00 0.99 H new ATOM 0 HA THR A 21 0.168 3.046 -10.603 1.00 1.20 H new ATOM 0 HB THR A 21 -2.669 2.194 -9.902 1.00 1.78 H new ATOM 0 HG1 THR A 21 -1.997 0.202 -10.943 1.00 2.48 H new ATOM 0 HG21 THR A 21 -2.938 1.898 -12.337 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.567 3.588 -11.917 1.00 2.19 H new ATOM 0 HG23 THR A 21 -1.298 2.539 -12.592 1.00 2.19 H new ATOM 304 N GLY A 22 -1.849 4.833 -8.748 1.00 0.81 N ATOM 305 CA GLY A 22 -2.407 6.160 -8.572 1.00 0.92 C ATOM 306 C GLY A 22 -2.114 6.730 -7.199 1.00 0.88 C ATOM 307 O GLY A 22 -1.122 6.367 -6.568 1.00 1.14 O ATOM 0 H GLY A 22 -1.951 4.216 -7.942 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.001 6.826 -9.334 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.486 6.121 -8.724 1.00 0.92 H new ATOM 311 N PHE A 23 -2.979 7.624 -6.732 1.00 1.07 N ATOM 312 CA PHE A 23 -2.801 8.244 -5.418 1.00 1.36 C ATOM 313 C PHE A 23 -3.498 7.427 -4.333 1.00 1.25 C ATOM 314 O PHE A 23 -4.719 7.270 -4.350 1.00 1.95 O ATOM 315 CB PHE A 23 -3.345 9.675 -5.427 1.00 1.93 C ATOM 316 CG PHE A 23 -4.513 9.841 -6.348 1.00 2.13 C ATOM 317 CD1 PHE A 23 -5.793 9.525 -5.929 1.00 2.21 C ATOM 318 CD2 PHE A 23 -4.322 10.278 -7.647 1.00 2.69 C ATOM 319 CE1 PHE A 23 -6.863 9.641 -6.790 1.00 2.67 C ATOM 320 CE2 PHE A 23 -5.387 10.403 -8.511 1.00 3.30 C ATOM 321 CZ PHE A 23 -6.658 10.081 -8.083 1.00 3.20 C ATOM 0 H PHE A 23 -3.807 7.936 -7.239 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.734 8.271 -5.198 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -3.642 9.953 -4.416 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -2.551 10.360 -5.726 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -5.955 9.184 -4.917 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -3.327 10.524 -7.987 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -7.858 9.389 -6.455 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -5.228 10.752 -9.521 1.00 3.30 H new ATOM 0 HZ PHE A 23 -7.494 10.173 -8.760 1.00 3.20 H new ATOM 349 N SER A 25 -3.141 4.054 -3.578 1.00 0.83 N ATOM 350 CA SER A 25 -3.637 2.811 -4.156 1.00 0.83 C ATOM 351 C SER A 25 -2.497 1.813 -4.319 1.00 0.74 C ATOM 352 O SER A 25 -2.174 1.397 -5.432 1.00 1.06 O ATOM 353 CB SER A 25 -4.300 3.080 -5.509 1.00 0.96 C ATOM 354 OG SER A 25 -3.383 3.657 -6.421 1.00 1.72 O ATOM 0 HA SER A 25 -4.381 2.387 -3.481 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.687 2.147 -5.919 1.00 0.96 H new ATOM 0 HB3 SER A 25 -5.152 3.747 -5.374 1.00 0.96 H new ATOM 0 HG SER A 25 -2.605 3.069 -6.519 1.00 1.72 H new ATOM 360 N CYS A 26 -1.892 1.433 -3.202 1.00 0.57 N ATOM 361 CA CYS A 26 -0.777 0.497 -3.220 1.00 0.56 C ATOM 362 C CYS A 26 -1.267 -0.938 -3.063 1.00 0.52 C ATOM 363 O CYS A 26 -1.817 -1.308 -2.026 1.00 0.76 O ATOM 364 CB CYS A 26 0.211 0.842 -2.107 1.00 0.82 C ATOM 365 SG CYS A 26 0.797 2.568 -2.139 1.00 1.98 S ATOM 0 H CYS A 26 -2.155 1.759 -2.272 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.274 0.580 -4.183 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.261 0.648 -1.144 1.00 0.82 H new ATOM 0 HB3 CYS A 26 1.071 0.176 -2.180 1.00 0.82 H new ATOM 370 N ASP A 27 -1.061 -1.742 -4.101 1.00 0.57 N ATOM 371 CA ASP A 27 -1.484 -3.138 -4.083 1.00 0.82 C ATOM 372 C ASP A 27 -0.332 -4.066 -4.456 1.00 1.04 C ATOM 373 O ASP A 27 0.290 -3.910 -5.505 1.00 1.17 O ATOM 374 CB ASP A 27 -2.652 -3.349 -5.048 1.00 1.01 C ATOM 375 CG ASP A 27 -3.848 -2.482 -4.708 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.892 -1.323 -5.169 1.00 1.82 O ATOM 377 OD2 ASP A 27 -4.741 -2.963 -3.980 1.00 2.01 O ATOM 0 H ASP A 27 -0.604 -1.451 -4.965 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.805 -3.379 -3.070 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.324 -3.129 -6.064 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.950 -4.397 -5.029 1.00 1.01 H new ATOM 382 N CYS A 28 -0.053 -5.034 -3.587 1.00 1.41 N ATOM 383 CA CYS A 28 1.022 -5.991 -3.827 1.00 1.76 C ATOM 384 C CYS A 28 0.506 -7.209 -4.586 1.00 2.29 C ATOM 385 O CYS A 28 0.080 -8.180 -3.926 1.00 2.84 O ATOM 386 CB CYS A 28 1.653 -6.430 -2.505 1.00 2.09 C ATOM 387 SG CYS A 28 2.956 -5.315 -1.888 1.00 2.38 S ATOM 388 OXT CYS A 28 0.530 -7.182 -5.834 1.00 2.62 O ATOM 0 H CYS A 28 -0.556 -5.176 -2.711 1.00 1.41 H new ATOM 0 HA CYS A 28 1.781 -5.499 -4.435 1.00 1.76 H new ATOM 0 HB2 CYS A 28 0.870 -6.507 -1.750 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.074 -7.427 -2.631 1.00 2.09 H new