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 Set 1.1: A 21 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 25 SER OG : rot -60:sc= -0.518 USER MOD Single : A 1 PHE N :NH3+ -145:sc= 0.973 (180deg=0.0505) USER MOD Single : A 15 ASN : amide:sc= -1.27 K(o=-1.3,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.851 -0.090 -1.318 1.00 1.91 N ATOM 2 CA PHE A 1 -8.192 0.395 -0.077 1.00 1.58 C ATOM 3 C PHE A 1 -7.109 1.419 -0.398 1.00 1.22 C ATOM 4 O PHE A 1 -6.302 1.222 -1.306 1.00 1.22 O ATOM 5 CB PHE A 1 -7.588 -0.782 0.691 1.00 1.51 C ATOM 6 CG PHE A 1 -6.638 -1.608 -0.127 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.102 -2.665 -0.893 1.00 0.98 C ATOM 8 CD2 PHE A 1 -5.281 -1.328 -0.128 1.00 1.63 C ATOM 9 CE1 PHE A 1 -6.228 -3.427 -1.647 1.00 1.21 C ATOM 10 CE2 PHE A 1 -4.404 -2.086 -0.879 1.00 1.89 C ATOM 11 CZ PHE A 1 -4.878 -3.137 -1.640 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.858 -0.267 -1.130 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.759 0.629 -2.064 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.397 -0.972 -1.630 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.947 0.879 0.543 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -7.064 -0.402 1.568 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.394 -1.421 1.053 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.157 -2.896 -0.901 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -4.905 -0.508 0.465 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -6.601 -4.248 -2.241 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -3.349 -1.857 -0.871 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.194 -3.731 -2.228 1.00 1.67 H new ATOM 23 N PHE A 2 -7.102 2.515 0.354 1.00 1.12 N ATOM 24 CA PHE A 2 -6.123 3.578 0.153 1.00 0.89 C ATOM 25 C PHE A 2 -4.873 3.340 0.997 1.00 0.68 C ATOM 26 O PHE A 2 -4.966 3.043 2.188 1.00 0.76 O ATOM 27 CB PHE A 2 -6.742 4.932 0.506 1.00 1.09 C ATOM 28 CG PHE A 2 -7.918 5.297 -0.356 1.00 1.83 C ATOM 29 CD1 PHE A 2 -7.729 5.804 -1.631 1.00 2.76 C ATOM 30 CD2 PHE A 2 -9.212 5.132 0.110 1.00 2.03 C ATOM 31 CE1 PHE A 2 -8.808 6.141 -2.426 1.00 3.82 C ATOM 32 CE2 PHE A 2 -10.296 5.467 -0.679 1.00 2.97 C ATOM 33 CZ PHE A 2 -10.094 5.972 -1.949 1.00 3.88 C ATOM 0 H PHE A 2 -7.764 2.691 1.109 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.830 3.577 -0.897 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -7.057 4.917 1.549 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.980 5.706 0.414 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -6.726 5.938 -2.009 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -9.376 4.737 1.102 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -8.647 6.536 -3.418 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -11.300 5.334 -0.303 1.00 2.97 H new ATOM 0 HZ PHE A 2 -10.939 6.234 -2.568 1.00 3.88 H new ATOM 43 N CYS A 3 -3.705 3.474 0.374 1.00 0.57 N ATOM 44 CA CYS A 3 -2.441 3.275 1.076 1.00 0.57 C ATOM 45 C CYS A 3 -1.797 4.616 1.427 1.00 0.61 C ATOM 46 O CYS A 3 -1.662 5.488 0.568 1.00 0.99 O ATOM 47 CB CYS A 3 -1.479 2.439 0.225 1.00 0.93 C ATOM 48 SG CYS A 3 -0.888 3.275 -1.282 1.00 1.70 S ATOM 0 H CYS A 3 -3.608 3.719 -0.611 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.651 2.738 2.001 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.618 2.164 0.835 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.977 1.512 -0.060 1.00 0.93 H new ATOM 53 N PRO A 4 -1.389 4.802 2.696 1.00 0.70 N ATOM 54 CA PRO A 4 -0.766 6.040 3.149 1.00 1.04 C ATOM 55 C PRO A 4 0.743 6.053 2.925 1.00 1.10 C ATOM 56 O PRO A 4 1.362 7.116 2.868 1.00 1.34 O ATOM 57 CB PRO A 4 -1.087 6.045 4.640 1.00 1.45 C ATOM 58 CG PRO A 4 -1.112 4.603 5.027 1.00 1.44 C ATOM 59 CD PRO A 4 -1.504 3.821 3.793 1.00 0.96 C ATOM 0 HA PRO A 4 -1.132 6.912 2.607 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.334 6.594 5.205 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -2.046 6.525 4.837 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.135 4.284 5.391 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.824 4.433 5.834 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.845 2.967 3.636 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.518 3.430 3.874 1.00 0.96 H new ATOM 67 N PHE A 5 1.331 4.867 2.800 1.00 1.14 N ATOM 68 CA PHE A 5 2.768 4.747 2.585 1.00 1.43 C ATOM 69 C PHE A 5 3.078 3.606 1.622 1.00 1.59 C ATOM 70 O PHE A 5 3.847 3.769 0.674 1.00 1.55 O ATOM 71 CB PHE A 5 3.486 4.512 3.916 1.00 1.70 C ATOM 72 CG PHE A 5 2.996 5.394 5.029 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.344 6.734 5.074 1.00 1.96 C ATOM 74 CD2 PHE A 5 2.185 4.882 6.027 1.00 2.16 C ATOM 75 CE1 PHE A 5 2.892 7.548 6.097 1.00 2.35 C ATOM 76 CE2 PHE A 5 1.730 5.689 7.052 1.00 2.54 C ATOM 77 CZ PHE A 5 2.083 7.024 7.087 1.00 2.60 C ATOM 0 H PHE A 5 0.835 3.977 2.844 1.00 1.14 H new ATOM 0 HA PHE A 5 3.124 5.679 2.146 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.360 3.469 4.208 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.554 4.677 3.777 1.00 1.70 H new ATOM 0 HD1 PHE A 5 3.975 7.148 4.302 1.00 1.96 H new ATOM 0 HD2 PHE A 5 1.905 3.839 6.004 1.00 2.16 H new ATOM 0 HE1 PHE A 5 3.171 8.591 6.122 1.00 2.35 H new ATOM 0 HE2 PHE A 5 1.099 5.276 7.825 1.00 2.54 H new ATOM 0 HZ PHE A 5 1.727 7.657 7.887 1.00 2.60 H new ATOM 87 N GLY A 6 2.472 2.450 1.874 1.00 2.04 N ATOM 88 CA GLY A 6 2.693 1.294 1.026 1.00 2.45 C ATOM 89 C GLY A 6 1.874 0.095 1.462 1.00 2.10 C ATOM 90 O GLY A 6 0.648 0.099 1.352 1.00 1.85 O ATOM 0 H GLY A 6 1.831 2.294 2.652 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.441 1.548 -0.004 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.751 1.033 1.040 1.00 2.45 H new ATOM 94 N CYS A 7 2.553 -0.934 1.959 1.00 2.17 N ATOM 95 CA CYS A 7 1.883 -2.146 2.419 1.00 1.90 C ATOM 96 C CYS A 7 1.525 -2.050 3.905 1.00 1.77 C ATOM 97 O CYS A 7 1.253 -3.060 4.553 1.00 1.94 O ATOM 98 CB CYS A 7 2.777 -3.364 2.166 1.00 2.12 C ATOM 99 SG CYS A 7 1.988 -4.972 2.516 1.00 2.20 S ATOM 0 H CYS A 7 3.568 -0.953 2.054 1.00 2.17 H new ATOM 0 HA CYS A 7 0.956 -2.259 1.857 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.099 -3.351 1.125 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.674 -3.273 2.779 1.00 2.12 H new ATOM 104 N ALA A 8 1.526 -0.829 4.441 1.00 2.01 N ATOM 105 CA ALA A 8 1.202 -0.609 5.846 1.00 2.15 C ATOM 106 C ALA A 8 -0.261 -0.926 6.129 1.00 1.86 C ATOM 107 O ALA A 8 -1.161 -0.291 5.581 1.00 2.17 O ATOM 108 CB ALA A 8 1.519 0.825 6.241 1.00 2.55 C ATOM 0 H ALA A 8 1.748 0.021 3.922 1.00 2.01 H new ATOM 0 HA ALA A 8 1.814 -1.284 6.444 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.273 0.976 7.292 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.580 1.019 6.086 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.932 1.509 5.629 1.00 2.55 H new ATOM 114 N LEU A 9 -0.493 -1.910 6.993 1.00 1.84 N ATOM 115 CA LEU A 9 -1.850 -2.314 7.346 1.00 1.78 C ATOM 116 C LEU A 9 -2.660 -2.659 6.099 1.00 1.36 C ATOM 117 O LEU A 9 -3.888 -2.570 6.099 1.00 1.51 O ATOM 118 CB LEU A 9 -2.547 -1.207 8.133 1.00 2.26 C ATOM 119 CG LEU A 9 -2.021 -0.999 9.555 1.00 2.99 C ATOM 120 CD1 LEU A 9 -2.012 -2.314 10.322 1.00 3.77 C ATOM 121 CD2 LEU A 9 -0.630 -0.384 9.527 1.00 3.11 C ATOM 0 H LEU A 9 0.241 -2.442 7.461 1.00 1.84 H new ATOM 0 HA LEU A 9 -1.784 -3.205 7.970 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.446 -0.271 7.583 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.612 -1.433 8.184 1.00 2.26 H new ATOM 0 HG LEU A 9 -2.690 -0.309 10.069 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -1.635 -2.144 11.330 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.026 -2.711 10.376 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -1.369 -3.030 9.810 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -0.273 -0.244 10.547 1.00 3.11 H new ATOM 0 HD22 LEU A 9 0.050 -1.047 8.993 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -0.669 0.580 9.021 1.00 3.11 H new ATOM 133 N VAL A 10 -1.963 -3.053 5.037 1.00 1.09 N ATOM 134 CA VAL A 10 -2.616 -3.409 3.783 1.00 0.95 C ATOM 135 C VAL A 10 -2.731 -4.923 3.635 1.00 0.86 C ATOM 136 O VAL A 10 -3.815 -5.488 3.773 1.00 1.06 O ATOM 137 CB VAL A 10 -1.860 -2.830 2.570 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.582 -3.167 1.275 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.691 -1.327 2.718 1.00 1.63 C ATOM 0 H VAL A 10 -0.946 -3.134 5.021 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.616 -2.977 3.810 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.870 -3.284 2.533 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.032 -2.749 0.432 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.646 -4.250 1.165 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.586 -2.744 1.298 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.156 -0.934 1.854 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.671 -0.855 2.783 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.125 -1.112 3.624 1.00 1.63 H new ATOM 149 N ASP A 11 -1.608 -5.579 3.353 1.00 0.96 N ATOM 150 CA ASP A 11 -1.595 -7.027 3.188 1.00 1.15 C ATOM 151 C ASP A 11 -0.254 -7.620 3.598 1.00 1.38 C ATOM 152 O ASP A 11 0.172 -8.640 3.059 1.00 1.99 O ATOM 153 CB ASP A 11 -1.914 -7.403 1.739 1.00 1.49 C ATOM 154 CG ASP A 11 -3.367 -7.153 1.383 1.00 2.11 C ATOM 155 OD1 ASP A 11 -4.221 -7.984 1.755 1.00 2.07 O ATOM 156 OD2 ASP A 11 -3.649 -6.127 0.729 1.00 2.90 O ATOM 0 H ASP A 11 -0.699 -5.131 3.235 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.363 -7.442 3.841 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -1.275 -6.829 1.068 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.680 -8.456 1.580 1.00 1.49 H new ATOM 161 N CYS A 12 0.395 -6.982 4.564 1.00 1.17 N ATOM 162 CA CYS A 12 1.693 -7.444 5.055 1.00 1.51 C ATOM 163 C CYS A 12 2.272 -6.477 6.086 1.00 1.88 C ATOM 164 O CYS A 12 2.906 -6.894 7.056 1.00 2.20 O ATOM 165 CB CYS A 12 2.685 -7.609 3.892 1.00 1.32 C ATOM 166 SG CYS A 12 3.487 -6.060 3.348 1.00 1.76 S ATOM 0 H CYS A 12 0.046 -6.142 5.025 1.00 1.17 H new ATOM 0 HA CYS A 12 1.536 -8.410 5.534 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.458 -8.318 4.189 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.160 -8.048 3.044 1.00 1.32 H new ATOM 171 N GLY A 13 2.048 -5.188 5.865 1.00 2.07 N ATOM 172 CA GLY A 13 2.571 -4.174 6.761 1.00 2.67 C ATOM 173 C GLY A 13 3.572 -3.276 6.062 1.00 2.12 C ATOM 174 O GLY A 13 3.920 -3.524 4.909 1.00 1.94 O ATOM 0 H GLY A 13 1.511 -4.825 5.077 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.750 -3.572 7.149 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.047 -4.654 7.617 1.00 2.67 H new ATOM 178 N PRO A 14 4.064 -2.223 6.731 1.00 2.13 N ATOM 179 CA PRO A 14 5.031 -1.299 6.135 1.00 2.09 C ATOM 180 C PRO A 14 6.425 -1.912 6.028 1.00 2.16 C ATOM 181 O PRO A 14 7.367 -1.447 6.669 1.00 2.62 O ATOM 182 CB PRO A 14 5.032 -0.121 7.109 1.00 2.47 C ATOM 183 CG PRO A 14 4.673 -0.723 8.423 1.00 2.68 C ATOM 184 CD PRO A 14 3.725 -1.853 8.119 1.00 2.57 C ATOM 0 HA PRO A 14 4.765 -1.025 5.114 1.00 2.09 H new ATOM 0 HB2 PRO A 14 6.009 0.362 7.147 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.311 0.641 6.811 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.561 -1.087 8.940 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.204 0.014 9.075 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.865 -2.690 8.803 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.685 -1.539 8.208 1.00 2.57 H new ATOM 192 N ASN A 15 6.551 -2.956 5.211 1.00 1.89 N ATOM 193 CA ASN A 15 7.832 -3.633 5.031 1.00 2.09 C ATOM 194 C ASN A 15 8.045 -4.063 3.580 1.00 1.59 C ATOM 195 O ASN A 15 9.096 -3.798 2.997 1.00 1.59 O ATOM 196 CB ASN A 15 7.918 -4.853 5.949 1.00 2.59 C ATOM 197 CG ASN A 15 7.866 -4.478 7.417 1.00 2.94 C ATOM 198 OD1 ASN A 15 8.327 -3.408 7.814 1.00 3.03 O ATOM 199 ND2 ASN A 15 7.300 -5.359 8.234 1.00 3.74 N ATOM 0 H ASN A 15 5.784 -3.350 4.665 1.00 1.89 H new ATOM 0 HA ASN A 15 8.618 -2.924 5.291 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.098 -5.534 5.722 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.844 -5.391 5.747 1.00 2.59 H new ATOM 0 HD21 ASN A 15 7.235 -5.160 9.232 1.00 3.74 H new ATOM 0 HD22 ASN A 15 6.930 -6.234 7.863 1.00 3.74 H new ATOM 206 N ARG A 16 7.047 -4.724 2.999 1.00 1.32 N ATOM 207 CA ARG A 16 7.149 -5.195 1.618 1.00 0.97 C ATOM 208 C ARG A 16 6.645 -4.140 0.632 1.00 1.13 C ATOM 209 O ARG A 16 5.509 -3.680 0.738 1.00 1.54 O ATOM 210 CB ARG A 16 6.350 -6.487 1.434 1.00 0.97 C ATOM 211 CG ARG A 16 6.680 -7.561 2.455 1.00 1.66 C ATOM 212 CD ARG A 16 5.869 -8.824 2.216 1.00 1.96 C ATOM 213 NE ARG A 16 6.103 -9.382 0.886 1.00 2.70 N ATOM 214 CZ ARG A 16 5.508 -10.480 0.427 1.00 3.42 C ATOM 215 NH1 ARG A 16 4.642 -11.140 1.187 1.00 3.70 N ATOM 216 NH2 ARG A 16 5.778 -10.920 -0.794 1.00 4.27 N ATOM 0 H ARG A 16 6.163 -4.945 3.458 1.00 1.32 H new ATOM 0 HA ARG A 16 8.202 -5.386 1.413 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.286 -6.257 1.493 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.536 -6.879 0.434 1.00 0.97 H new ATOM 0 HG2 ARG A 16 7.743 -7.796 2.407 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.481 -7.184 3.458 1.00 1.66 H new ATOM 0 HD2 ARG A 16 6.125 -9.567 2.971 1.00 1.96 H new ATOM 0 HD3 ARG A 16 4.809 -8.602 2.334 1.00 1.96 H new ATOM 0 HE ARG A 16 6.762 -8.901 0.273 1.00 2.70 H new ATOM 0 HH11 ARG A 16 4.430 -10.806 2.127 1.00 3.70 H new ATOM 0 HH12 ARG A 16 4.188 -11.981 0.831 1.00 3.70 H new ATOM 0 HH21 ARG A 16 6.442 -10.417 -1.382 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.322 -11.762 -1.145 1.00 4.27 H new ATOM 230 N PRO A 17 7.487 -3.742 -0.343 1.00 1.34 N ATOM 231 CA PRO A 17 7.109 -2.746 -1.352 1.00 1.75 C ATOM 232 C PRO A 17 6.054 -3.281 -2.316 1.00 1.40 C ATOM 233 O PRO A 17 6.167 -4.400 -2.817 1.00 1.74 O ATOM 234 CB PRO A 17 8.418 -2.458 -2.104 1.00 2.56 C ATOM 235 CG PRO A 17 9.501 -3.071 -1.281 1.00 2.62 C ATOM 236 CD PRO A 17 8.867 -4.210 -0.537 1.00 1.72 C ATOM 0 HA PRO A 17 6.669 -1.859 -0.896 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.397 -2.888 -3.105 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.575 -1.386 -2.221 1.00 2.56 H new ATOM 0 HG2 PRO A 17 10.317 -3.424 -1.912 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.925 -2.342 -0.590 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.903 -5.137 -1.109 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.367 -4.401 0.413 1.00 1.72 H new ATOM 244 N CYS A 18 5.030 -2.474 -2.574 1.00 1.44 N ATOM 245 CA CYS A 18 3.955 -2.866 -3.479 1.00 1.36 C ATOM 246 C CYS A 18 3.873 -1.913 -4.666 1.00 1.33 C ATOM 247 O CYS A 18 4.585 -0.909 -4.719 1.00 2.27 O ATOM 248 CB CYS A 18 2.624 -2.902 -2.728 1.00 2.19 C ATOM 249 SG CYS A 18 2.606 -4.078 -1.337 1.00 2.85 S ATOM 0 H CYS A 18 4.922 -1.544 -2.169 1.00 1.44 H new ATOM 0 HA CYS A 18 4.170 -3.864 -3.861 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.401 -1.903 -2.352 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.829 -3.165 -3.426 1.00 2.19 H new ATOM 254 N ARG A 19 3.004 -2.234 -5.617 1.00 0.99 N ATOM 255 CA ARG A 19 2.841 -1.414 -6.813 1.00 1.62 C ATOM 256 C ARG A 19 1.778 -0.340 -6.607 1.00 1.24 C ATOM 257 O ARG A 19 0.623 -0.643 -6.309 1.00 1.80 O ATOM 258 CB ARG A 19 2.468 -2.291 -8.009 1.00 2.73 C ATOM 259 CG ARG A 19 3.400 -3.476 -8.208 1.00 3.50 C ATOM 260 CD ARG A 19 4.843 -3.028 -8.376 1.00 4.02 C ATOM 261 NE ARG A 19 5.753 -4.161 -8.529 1.00 4.81 N ATOM 262 CZ ARG A 19 7.066 -4.091 -8.328 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.629 -2.944 -7.968 1.00 5.63 N ATOM 264 NH2 ARG A 19 7.820 -5.170 -8.487 1.00 6.47 N ATOM 0 H ARG A 19 2.401 -3.056 -5.584 1.00 0.99 H new ATOM 0 HA ARG A 19 3.792 -0.919 -7.011 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.450 -2.658 -7.877 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.472 -1.681 -8.912 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.324 -4.148 -7.353 1.00 3.50 H new ATOM 0 HG3 ARG A 19 3.089 -4.041 -9.086 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.922 -2.379 -9.248 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.142 -2.437 -7.511 1.00 4.02 H new ATOM 0 HE ARG A 19 5.358 -5.059 -8.807 1.00 4.81 H new ATOM 0 HH11 ARG A 19 7.054 -2.111 -7.844 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.636 -2.896 -7.815 1.00 5.63 H new ATOM 0 HH21 ARG A 19 7.393 -6.054 -8.764 1.00 6.47 H new ATOM 0 HH22 ARG A 19 8.827 -5.116 -8.333 1.00 6.47 H new ATOM 278 N ASP A 20 2.178 0.917 -6.773 1.00 0.93 N ATOM 279 CA ASP A 20 1.264 2.041 -6.609 1.00 1.08 C ATOM 280 C ASP A 20 0.724 2.501 -7.961 1.00 0.84 C ATOM 281 O ASP A 20 1.438 2.487 -8.963 1.00 1.04 O ATOM 282 CB ASP A 20 1.972 3.202 -5.909 1.00 2.00 C ATOM 283 CG ASP A 20 3.175 3.700 -6.687 1.00 2.82 C ATOM 284 OD1 ASP A 20 4.286 3.179 -6.458 1.00 3.46 O ATOM 285 OD2 ASP A 20 3.005 4.610 -7.524 1.00 3.19 O ATOM 0 H ASP A 20 3.131 1.183 -7.021 1.00 0.93 H new ATOM 0 HA ASP A 20 0.426 1.712 -5.994 1.00 1.08 H new ATOM 0 HB2 ASP A 20 1.268 4.022 -5.770 1.00 2.00 H new ATOM 0 HB3 ASP A 20 2.291 2.884 -4.916 1.00 2.00 H new ATOM 290 N THR A 21 -0.542 2.909 -7.978 1.00 0.99 N ATOM 291 CA THR A 21 -1.179 3.369 -9.207 1.00 1.20 C ATOM 292 C THR A 21 -1.215 4.893 -9.270 1.00 1.03 C ATOM 293 O THR A 21 -1.218 5.478 -10.355 1.00 1.48 O ATOM 294 CB THR A 21 -2.616 2.826 -9.331 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.611 1.398 -9.222 1.00 2.48 O ATOM 296 CG2 THR A 21 -3.237 3.233 -10.658 1.00 2.19 C ATOM 0 H THR A 21 -1.146 2.930 -7.156 1.00 0.99 H new ATOM 0 HA THR A 21 -0.582 2.988 -10.036 1.00 1.20 H new ATOM 0 HB THR A 21 -3.211 3.251 -8.523 1.00 1.78 H new ATOM 0 HG1 THR A 21 -3.528 1.061 -9.300 1.00 2.48 H new ATOM 0 HG21 THR A 21 -4.251 2.838 -10.722 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.266 4.320 -10.728 1.00 2.19 H new ATOM 0 HG23 THR A 21 -2.640 2.833 -11.477 1.00 2.19 H new ATOM 304 N GLY A 22 -1.244 5.532 -8.105 1.00 0.81 N ATOM 305 CA GLY A 22 -1.280 6.981 -8.055 1.00 0.92 C ATOM 306 C GLY A 22 -1.418 7.510 -6.641 1.00 0.88 C ATOM 307 O GLY A 22 -0.502 7.378 -5.830 1.00 1.14 O ATOM 0 H GLY A 22 -1.243 5.072 -7.195 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -0.369 7.379 -8.501 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -2.114 7.341 -8.657 1.00 0.92 H new ATOM 311 N PHE A 23 -2.565 8.112 -6.345 1.00 1.07 N ATOM 312 CA PHE A 23 -2.819 8.664 -5.012 1.00 1.36 C ATOM 313 C PHE A 23 -3.463 7.620 -4.105 1.00 1.25 C ATOM 314 O PHE A 23 -4.672 7.398 -4.157 1.00 1.95 O ATOM 315 CB PHE A 23 -3.718 9.900 -5.109 1.00 1.93 C ATOM 316 CG PHE A 23 -4.677 9.827 -6.256 1.00 2.13 C ATOM 317 CD1 PHE A 23 -5.888 9.170 -6.123 1.00 2.69 C ATOM 318 CD2 PHE A 23 -4.347 10.387 -7.477 1.00 2.21 C ATOM 319 CE1 PHE A 23 -6.756 9.077 -7.191 1.00 3.30 C ATOM 320 CE2 PHE A 23 -5.207 10.291 -8.549 1.00 2.67 C ATOM 321 CZ PHE A 23 -6.412 9.636 -8.405 1.00 3.20 C ATOM 0 H PHE A 23 -3.333 8.232 -7.005 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.862 8.955 -4.578 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.277 10.012 -4.180 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.096 10.789 -5.216 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.155 8.727 -5.175 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -3.406 10.905 -7.591 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -7.702 8.568 -7.078 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -4.938 10.728 -9.500 1.00 2.67 H new ATOM 0 HZ PHE A 23 -7.088 9.560 -9.244 1.00 3.20 H new ATOM 349 N SER A 25 -2.924 4.045 -3.830 1.00 0.83 N ATOM 350 CA SER A 25 -3.381 2.907 -4.616 1.00 0.83 C ATOM 351 C SER A 25 -2.286 1.853 -4.695 1.00 0.74 C ATOM 352 O SER A 25 -1.795 1.526 -5.775 1.00 1.06 O ATOM 353 CB SER A 25 -3.784 3.357 -6.023 1.00 0.96 C ATOM 354 OG SER A 25 -4.239 2.262 -6.799 1.00 1.72 O ATOM 0 HA SER A 25 -4.254 2.473 -4.127 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.569 4.110 -5.956 1.00 0.96 H new ATOM 0 HB3 SER A 25 -2.933 3.827 -6.516 1.00 0.96 H new ATOM 0 HG SER A 25 -3.524 1.596 -6.875 1.00 1.72 H new ATOM 360 N CYS A 26 -1.909 1.326 -3.537 1.00 0.57 N ATOM 361 CA CYS A 26 -0.856 0.323 -3.460 1.00 0.56 C ATOM 362 C CYS A 26 -1.423 -1.086 -3.583 1.00 0.52 C ATOM 363 O CYS A 26 -2.207 -1.529 -2.744 1.00 0.76 O ATOM 364 CB CYS A 26 -0.097 0.472 -2.143 1.00 0.82 C ATOM 365 SG CYS A 26 0.659 2.113 -1.904 1.00 1.98 S ATOM 0 H CYS A 26 -2.318 1.577 -2.637 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.172 0.481 -4.294 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.781 0.275 -1.317 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.684 -0.287 -2.098 1.00 0.82 H new ATOM 370 N ASP A 27 -1.019 -1.785 -4.639 1.00 0.57 N ATOM 371 CA ASP A 27 -1.476 -3.149 -4.878 1.00 0.82 C ATOM 372 C ASP A 27 -0.313 -4.125 -4.751 1.00 1.04 C ATOM 373 O ASP A 27 0.743 -3.929 -5.352 1.00 1.17 O ATOM 374 CB ASP A 27 -2.110 -3.264 -6.266 1.00 1.01 C ATOM 375 CG ASP A 27 -1.133 -2.930 -7.376 1.00 1.35 C ATOM 376 OD1 ASP A 27 -0.439 -3.852 -7.854 1.00 1.82 O ATOM 377 OD2 ASP A 27 -1.063 -1.746 -7.770 1.00 2.01 O ATOM 0 H ASP A 27 -0.374 -1.428 -5.344 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.228 -3.398 -4.129 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.485 -4.277 -6.408 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.968 -2.595 -6.327 1.00 1.01 H new ATOM 382 N CYS A 28 -0.514 -5.178 -3.968 1.00 1.41 N ATOM 383 CA CYS A 28 0.525 -6.178 -3.755 1.00 1.76 C ATOM 384 C CYS A 28 0.121 -7.519 -4.358 1.00 2.29 C ATOM 385 O CYS A 28 0.427 -7.750 -5.546 1.00 2.84 O ATOM 386 CB CYS A 28 0.801 -6.340 -2.259 1.00 2.09 C ATOM 387 SG CYS A 28 0.705 -4.785 -1.309 1.00 2.38 S ATOM 388 OXT CYS A 28 -0.498 -8.328 -3.635 1.00 2.62 O ATOM 0 H CYS A 28 -1.385 -5.361 -3.471 1.00 1.41 H new ATOM 0 HA CYS A 28 1.433 -5.837 -4.252 1.00 1.76 H new ATOM 0 HB2 CYS A 28 0.087 -7.051 -1.844 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.793 -6.772 -2.129 1.00 2.09 H new