USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (9 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 NoAdj-H: A 24 SME H2 : A 24 SME N : A 23 PHE C :(H bumps) USER MOD NoAdj-H: A 24 SME H : A 24 SME N : A 23 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -144:sc= 1.3 (180deg=0.00392) USER MOD Single : A 15 ASN : amide:sc= -0.758 K(o=-0.76,f=-1.5) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl -113:sc= -0.369 (180deg=-2.03!) USER MOD Single : A 25 SER OG : rot -61:sc= 0.618 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.751 0.601 -1.125 1.00 1.91 N ATOM 2 CA PHE A 1 -7.990 1.002 0.087 1.00 1.58 C ATOM 3 C PHE A 1 -6.796 1.876 -0.286 1.00 1.22 C ATOM 4 O PHE A 1 -6.042 1.558 -1.204 1.00 1.22 O ATOM 5 CB PHE A 1 -7.512 -0.240 0.844 1.00 1.51 C ATOM 6 CG PHE A 1 -6.701 -1.184 0.004 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.323 -2.079 -0.851 1.00 1.63 C ATOM 8 CD2 PHE A 1 -5.318 -1.176 0.070 1.00 0.98 C ATOM 9 CE1 PHE A 1 -6.579 -2.949 -1.625 1.00 1.89 C ATOM 10 CE2 PHE A 1 -4.569 -2.044 -0.701 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.200 -2.931 -1.550 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.767 0.573 -0.904 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.581 1.290 -1.885 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.439 -0.341 -1.435 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.653 1.580 0.730 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.915 0.075 1.700 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.379 -0.771 1.237 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.401 -2.097 -0.913 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -4.819 -0.483 0.732 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -7.075 -3.642 -2.288 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -3.491 -2.029 -0.640 1.00 1.21 H new ATOM 0 HZ PHE A 1 -4.616 -3.610 -2.154 1.00 1.67 H new ATOM 23 N PHE A 2 -6.633 2.980 0.437 1.00 1.12 N ATOM 24 CA PHE A 2 -5.536 3.908 0.185 1.00 0.89 C ATOM 25 C PHE A 2 -4.305 3.535 1.008 1.00 0.68 C ATOM 26 O PHE A 2 -4.425 3.032 2.125 1.00 0.76 O ATOM 27 CB PHE A 2 -5.972 5.336 0.519 1.00 1.09 C ATOM 28 CG PHE A 2 -7.249 5.747 -0.157 1.00 1.83 C ATOM 29 CD1 PHE A 2 -8.476 5.408 0.389 1.00 2.03 C ATOM 30 CD2 PHE A 2 -7.221 6.472 -1.338 1.00 2.76 C ATOM 31 CE1 PHE A 2 -9.653 5.784 -0.230 1.00 2.97 C ATOM 32 CE2 PHE A 2 -8.395 6.851 -1.962 1.00 3.82 C ATOM 33 CZ PHE A 2 -9.613 6.507 -1.408 1.00 3.88 C ATOM 0 H PHE A 2 -7.248 3.254 1.203 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.274 3.848 -0.871 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.096 5.426 1.598 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.179 6.026 0.231 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -8.513 4.843 1.309 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -6.272 6.744 -1.776 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -10.603 5.513 0.206 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -8.360 7.416 -2.882 1.00 3.82 H new ATOM 0 HZ PHE A 2 -10.531 6.802 -1.894 1.00 3.88 H new ATOM 43 N CYS A 3 -3.123 3.783 0.450 1.00 0.57 N ATOM 44 CA CYS A 3 -1.874 3.470 1.140 1.00 0.57 C ATOM 45 C CYS A 3 -1.109 4.746 1.498 1.00 0.61 C ATOM 46 O CYS A 3 -0.614 5.448 0.616 1.00 0.99 O ATOM 47 CB CYS A 3 -0.997 2.560 0.276 1.00 0.93 C ATOM 48 SG CYS A 3 -0.439 3.311 -1.288 1.00 1.70 S ATOM 0 H CYS A 3 -3.003 4.198 -0.474 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.125 2.948 2.064 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.122 2.264 0.855 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.552 1.650 0.050 1.00 0.93 H new ATOM 53 N PRO A 4 -1.007 5.070 2.801 1.00 0.70 N ATOM 54 CA PRO A 4 -0.299 6.259 3.264 1.00 1.04 C ATOM 55 C PRO A 4 1.191 6.012 3.491 1.00 1.10 C ATOM 56 O PRO A 4 1.996 6.943 3.442 1.00 1.34 O ATOM 57 CB PRO A 4 -0.998 6.560 4.586 1.00 1.45 C ATOM 58 CG PRO A 4 -1.380 5.220 5.122 1.00 1.44 C ATOM 59 CD PRO A 4 -1.585 4.312 3.929 1.00 0.96 C ATOM 0 HA PRO A 4 -0.332 7.071 2.537 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.337 7.088 5.273 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.874 7.192 4.437 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.600 4.829 5.776 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -2.291 5.287 5.717 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.083 3.354 4.065 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.641 4.098 3.767 1.00 0.96 H new ATOM 67 N PHE A 5 1.554 4.757 3.740 1.00 1.14 N ATOM 68 CA PHE A 5 2.949 4.400 3.982 1.00 1.43 C ATOM 69 C PHE A 5 3.232 2.974 3.521 1.00 1.59 C ATOM 70 O PHE A 5 3.807 2.174 4.262 1.00 1.55 O ATOM 71 CB PHE A 5 3.283 4.540 5.470 1.00 1.70 C ATOM 72 CG PHE A 5 2.617 5.714 6.130 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.114 6.996 5.963 1.00 2.16 C ATOM 74 CD2 PHE A 5 1.489 5.532 6.914 1.00 1.96 C ATOM 75 CE1 PHE A 5 2.497 8.076 6.567 1.00 2.54 C ATOM 76 CE2 PHE A 5 0.869 6.607 7.521 1.00 2.35 C ATOM 77 CZ PHE A 5 1.374 7.880 7.347 1.00 2.60 C ATOM 0 H PHE A 5 0.904 3.972 3.780 1.00 1.14 H new ATOM 0 HA PHE A 5 3.577 5.082 3.409 1.00 1.43 H new ATOM 0 HB2 PHE A 5 2.987 3.627 5.987 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.363 4.635 5.584 1.00 1.70 H new ATOM 0 HD1 PHE A 5 3.992 7.154 5.355 1.00 2.16 H new ATOM 0 HD2 PHE A 5 1.090 4.538 7.052 1.00 1.96 H new ATOM 0 HE1 PHE A 5 2.893 9.071 6.429 1.00 2.54 H new ATOM 0 HE2 PHE A 5 -0.009 6.452 8.130 1.00 2.35 H new ATOM 0 HZ PHE A 5 0.891 8.722 7.820 1.00 2.60 H new ATOM 87 N GLY A 6 2.827 2.659 2.298 1.00 2.04 N ATOM 88 CA GLY A 6 3.040 1.326 1.767 1.00 2.45 C ATOM 89 C GLY A 6 1.848 0.423 2.008 1.00 2.10 C ATOM 90 O GLY A 6 0.719 0.895 2.116 1.00 1.85 O ATOM 0 H GLY A 6 2.354 3.303 1.663 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.237 1.389 0.697 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.925 0.889 2.229 1.00 2.45 H new ATOM 94 N CYS A 7 2.091 -0.878 2.109 1.00 2.17 N ATOM 95 CA CYS A 7 1.009 -1.828 2.339 1.00 1.90 C ATOM 96 C CYS A 7 0.770 -2.034 3.833 1.00 1.77 C ATOM 97 O CYS A 7 0.513 -3.150 4.284 1.00 1.94 O ATOM 98 CB CYS A 7 1.311 -3.167 1.660 1.00 2.12 C ATOM 99 SG CYS A 7 2.669 -4.115 2.419 1.00 2.20 S ATOM 0 H CYS A 7 3.018 -1.297 2.036 1.00 2.17 H new ATOM 0 HA CYS A 7 0.101 -1.413 1.901 1.00 1.90 H new ATOM 0 HB2 CYS A 7 0.408 -3.777 1.673 1.00 2.12 H new ATOM 0 HB3 CYS A 7 1.555 -2.982 0.614 1.00 2.12 H new ATOM 104 N ALA A 8 0.858 -0.947 4.597 1.00 2.01 N ATOM 105 CA ALA A 8 0.644 -1.003 6.038 1.00 2.15 C ATOM 106 C ALA A 8 -0.798 -1.378 6.349 1.00 1.86 C ATOM 107 O ALA A 8 -1.733 -0.718 5.895 1.00 2.17 O ATOM 108 CB ALA A 8 0.997 0.331 6.677 1.00 2.55 C ATOM 0 H ALA A 8 1.076 -0.017 4.240 1.00 2.01 H new ATOM 0 HA ALA A 8 1.296 -1.770 6.455 1.00 2.15 H new ATOM 0 HB1 ALA A 8 0.832 0.274 7.753 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.044 0.562 6.482 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.368 1.115 6.255 1.00 2.55 H new ATOM 114 N LEU A 9 -0.976 -2.442 7.123 1.00 1.84 N ATOM 115 CA LEU A 9 -2.311 -2.907 7.482 1.00 1.78 C ATOM 116 C LEU A 9 -3.072 -3.365 6.236 1.00 1.36 C ATOM 117 O LEU A 9 -4.294 -3.517 6.265 1.00 1.51 O ATOM 118 CB LEU A 9 -3.086 -1.796 8.198 1.00 2.26 C ATOM 119 CG LEU A 9 -4.414 -2.226 8.825 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.194 -3.356 9.820 1.00 3.77 C ATOM 121 CD2 LEU A 9 -5.089 -1.043 9.503 1.00 3.11 C ATOM 0 H LEU A 9 -0.215 -2.998 7.513 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.211 -3.756 8.158 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.452 -1.379 8.980 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.282 -0.995 7.485 1.00 2.26 H new ATOM 0 HG LEU A 9 -5.068 -2.589 8.032 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -5.149 -3.648 10.256 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.752 -4.211 9.308 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.523 -3.019 10.610 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -6.032 -1.366 9.944 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.438 -0.652 10.285 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -5.281 -0.263 8.767 1.00 3.11 H new ATOM 133 N VAL A 10 -2.343 -3.587 5.144 1.00 1.09 N ATOM 134 CA VAL A 10 -2.950 -4.027 3.896 1.00 0.95 C ATOM 135 C VAL A 10 -2.755 -5.529 3.699 1.00 0.86 C ATOM 136 O VAL A 10 -3.660 -6.319 3.971 1.00 1.06 O ATOM 137 CB VAL A 10 -2.369 -3.261 2.686 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.992 -3.748 1.386 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.577 -1.761 2.853 1.00 1.63 C ATOM 0 H VAL A 10 -1.331 -3.468 5.101 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.017 -3.812 3.959 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.298 -3.457 2.642 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.567 -3.194 0.549 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.786 -4.811 1.260 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.070 -3.589 1.417 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -2.162 -1.238 1.992 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -3.643 -1.548 2.928 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -2.075 -1.423 3.760 1.00 1.63 H new ATOM 149 N ASP A 11 -1.574 -5.924 3.226 1.00 0.96 N ATOM 150 CA ASP A 11 -1.279 -7.336 3.009 1.00 1.15 C ATOM 151 C ASP A 11 0.204 -7.619 3.178 1.00 1.38 C ATOM 152 O ASP A 11 0.750 -8.523 2.546 1.00 1.99 O ATOM 153 CB ASP A 11 -1.724 -7.770 1.614 1.00 1.49 C ATOM 154 CG ASP A 11 -1.775 -9.279 1.469 1.00 2.11 C ATOM 155 OD1 ASP A 11 -0.747 -9.872 1.079 1.00 2.90 O ATOM 156 OD2 ASP A 11 -2.843 -9.866 1.743 1.00 2.07 O ATOM 0 H ASP A 11 -0.812 -5.290 2.988 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.831 -7.905 3.757 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.709 -7.354 1.403 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.039 -7.359 0.872 1.00 1.49 H new ATOM 161 N CYS A 12 0.853 -6.845 4.035 1.00 1.17 N ATOM 162 CA CYS A 12 2.283 -7.015 4.281 1.00 1.51 C ATOM 163 C CYS A 12 2.855 -5.895 5.151 1.00 1.88 C ATOM 164 O CYS A 12 4.026 -5.538 5.022 1.00 2.20 O ATOM 165 CB CYS A 12 3.048 -7.095 2.952 1.00 1.32 C ATOM 166 SG CYS A 12 2.434 -5.977 1.647 1.00 1.76 S ATOM 0 H CYS A 12 0.417 -6.095 4.571 1.00 1.17 H new ATOM 0 HA CYS A 12 2.408 -7.950 4.827 1.00 1.51 H new ATOM 0 HB2 CYS A 12 4.098 -6.870 3.139 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.002 -8.120 2.584 1.00 1.32 H new ATOM 171 N GLY A 13 2.026 -5.351 6.043 1.00 2.07 N ATOM 172 CA GLY A 13 2.470 -4.283 6.930 1.00 2.67 C ATOM 173 C GLY A 13 3.281 -3.211 6.222 1.00 2.12 C ATOM 174 O GLY A 13 3.364 -3.202 4.997 1.00 1.94 O ATOM 0 H GLY A 13 1.053 -5.631 6.168 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.599 -3.822 7.396 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.070 -4.712 7.732 1.00 2.67 H new ATOM 178 N PRO A 14 3.891 -2.282 6.976 1.00 2.13 N ATOM 179 CA PRO A 14 4.699 -1.210 6.405 1.00 2.09 C ATOM 180 C PRO A 14 6.153 -1.626 6.196 1.00 2.16 C ATOM 181 O PRO A 14 7.073 -0.970 6.685 1.00 2.62 O ATOM 182 CB PRO A 14 4.601 -0.125 7.472 1.00 2.47 C ATOM 183 CG PRO A 14 4.499 -0.874 8.760 1.00 2.68 C ATOM 184 CD PRO A 14 3.827 -2.192 8.447 1.00 2.57 C ATOM 0 HA PRO A 14 4.353 -0.904 5.418 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.476 0.524 7.459 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.730 0.511 7.313 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.486 -1.037 9.192 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.920 -0.309 9.491 1.00 2.68 H new ATOM 0 HD2 PRO A 14 4.344 -3.026 8.921 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.797 -2.210 8.804 1.00 2.57 H new ATOM 192 N ASN A 15 6.355 -2.720 5.467 1.00 1.89 N ATOM 193 CA ASN A 15 7.702 -3.217 5.203 1.00 2.09 C ATOM 194 C ASN A 15 7.775 -3.942 3.858 1.00 1.59 C ATOM 195 O ASN A 15 8.651 -4.779 3.645 1.00 1.59 O ATOM 196 CB ASN A 15 8.145 -4.157 6.326 1.00 2.59 C ATOM 197 CG ASN A 15 9.595 -4.580 6.191 1.00 2.94 C ATOM 198 OD1 ASN A 15 10.421 -3.842 5.653 1.00 3.03 O ATOM 199 ND2 ASN A 15 9.913 -5.772 6.681 1.00 3.74 N ATOM 0 H ASN A 15 5.608 -3.276 5.051 1.00 1.89 H new ATOM 0 HA ASN A 15 8.373 -2.359 5.162 1.00 2.09 H new ATOM 0 HB2 ASN A 15 8.002 -3.663 7.287 1.00 2.59 H new ATOM 0 HB3 ASN A 15 7.510 -5.043 6.326 1.00 2.59 H new ATOM 0 HD21 ASN A 15 10.874 -6.109 6.620 1.00 3.74 H new ATOM 0 HD22 ASN A 15 9.197 -6.351 7.119 1.00 3.74 H new ATOM 206 N ARG A 16 6.853 -3.617 2.956 1.00 1.32 N ATOM 207 CA ARG A 16 6.826 -4.241 1.636 1.00 0.97 C ATOM 208 C ARG A 16 6.250 -3.284 0.591 1.00 1.13 C ATOM 209 O ARG A 16 5.134 -2.788 0.747 1.00 1.54 O ATOM 210 CB ARG A 16 6.002 -5.530 1.675 1.00 0.97 C ATOM 211 CG ARG A 16 6.586 -6.600 2.583 1.00 1.66 C ATOM 212 CD ARG A 16 7.928 -7.096 2.068 1.00 1.96 C ATOM 213 NE ARG A 16 7.808 -7.743 0.765 1.00 2.70 N ATOM 214 CZ ARG A 16 8.773 -8.472 0.208 1.00 3.42 C ATOM 215 NH1 ARG A 16 9.927 -8.651 0.838 1.00 3.70 N ATOM 216 NH2 ARG A 16 8.582 -9.026 -0.982 1.00 4.27 N ATOM 0 H ARG A 16 6.117 -2.928 3.114 1.00 1.32 H new ATOM 0 HA ARG A 16 7.851 -4.482 1.354 1.00 0.97 H new ATOM 0 HB2 ARG A 16 4.991 -5.295 2.008 1.00 0.97 H new ATOM 0 HB3 ARG A 16 5.920 -5.929 0.664 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.707 -6.199 3.589 1.00 1.66 H new ATOM 0 HG3 ARG A 16 5.891 -7.437 2.655 1.00 1.66 H new ATOM 0 HD2 ARG A 16 8.620 -6.257 1.994 1.00 1.96 H new ATOM 0 HD3 ARG A 16 8.354 -7.799 2.784 1.00 1.96 H new ATOM 0 HE ARG A 16 6.934 -7.630 0.251 1.00 2.70 H new ATOM 0 HH11 ARG A 16 10.079 -8.229 1.754 1.00 3.70 H new ATOM 0 HH12 ARG A 16 10.662 -9.211 0.406 1.00 3.70 H new ATOM 0 HH21 ARG A 16 7.696 -8.893 -1.470 1.00 4.27 H new ATOM 0 HH22 ARG A 16 9.321 -9.585 -1.409 1.00 4.27 H new ATOM 230 N PRO A 17 7.005 -3.011 -0.490 1.00 1.34 N ATOM 231 CA PRO A 17 6.560 -2.109 -1.554 1.00 1.75 C ATOM 232 C PRO A 17 5.613 -2.786 -2.540 1.00 1.40 C ATOM 233 O PRO A 17 5.757 -3.970 -2.844 1.00 1.74 O ATOM 234 CB PRO A 17 7.867 -1.732 -2.246 1.00 2.56 C ATOM 235 CG PRO A 17 8.736 -2.932 -2.079 1.00 2.62 C ATOM 236 CD PRO A 17 8.353 -3.552 -0.758 1.00 1.72 C ATOM 0 HA PRO A 17 5.997 -1.261 -1.165 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.707 -1.501 -3.299 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.317 -0.849 -1.791 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.587 -3.637 -2.897 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.790 -2.653 -2.087 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.343 -4.640 -0.815 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.056 -3.281 0.030 1.00 1.72 H new ATOM 244 N CYS A 18 4.645 -2.022 -3.039 1.00 1.44 N ATOM 245 CA CYS A 18 3.671 -2.539 -3.995 1.00 1.36 C ATOM 246 C CYS A 18 3.641 -1.677 -5.253 1.00 1.33 C ATOM 247 O CYS A 18 4.277 -0.624 -5.311 1.00 2.27 O ATOM 248 CB CYS A 18 2.276 -2.583 -3.367 1.00 2.19 C ATOM 249 SG CYS A 18 2.119 -3.737 -1.965 1.00 2.85 S ATOM 0 H CYS A 18 4.514 -1.040 -2.796 1.00 1.44 H new ATOM 0 HA CYS A 18 3.971 -3.551 -4.268 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.011 -1.581 -3.029 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.554 -2.862 -4.134 1.00 2.19 H new ATOM 254 N ARG A 19 2.900 -2.132 -6.258 1.00 0.99 N ATOM 255 CA ARG A 19 2.784 -1.402 -7.514 1.00 1.62 C ATOM 256 C ARG A 19 1.608 -0.434 -7.473 1.00 1.24 C ATOM 257 O ARG A 19 0.452 -0.841 -7.598 1.00 1.80 O ATOM 258 CB ARG A 19 2.620 -2.375 -8.683 1.00 2.73 C ATOM 259 CG ARG A 19 3.834 -3.259 -8.914 1.00 3.50 C ATOM 260 CD ARG A 19 5.068 -2.434 -9.243 1.00 4.02 C ATOM 261 NE ARG A 19 6.238 -3.272 -9.492 1.00 4.81 N ATOM 262 CZ ARG A 19 7.423 -2.797 -9.867 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.599 -1.493 -10.039 1.00 5.63 N ATOM 264 NH2 ARG A 19 8.436 -3.629 -10.073 1.00 6.47 N ATOM 0 H ARG A 19 2.371 -3.003 -6.226 1.00 0.99 H new ATOM 0 HA ARG A 19 3.699 -0.828 -7.657 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.751 -3.007 -8.500 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.416 -1.808 -9.591 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.023 -3.860 -8.024 1.00 3.50 H new ATOM 0 HG3 ARG A 19 3.631 -3.953 -9.730 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.869 -1.819 -10.121 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.279 -1.753 -8.418 1.00 4.02 H new ATOM 0 HE ARG A 19 6.141 -4.280 -9.371 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.824 -0.849 -9.884 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.510 -1.135 -10.327 1.00 5.63 H new ATOM 0 HH21 ARG A 19 8.306 -4.632 -9.944 1.00 6.47 H new ATOM 0 HH22 ARG A 19 9.344 -3.265 -10.360 1.00 6.47 H new ATOM 278 N ASP A 20 1.909 0.849 -7.297 1.00 0.93 N ATOM 279 CA ASP A 20 0.876 1.875 -7.235 1.00 1.08 C ATOM 280 C ASP A 20 0.574 2.431 -8.624 1.00 0.84 C ATOM 281 O ASP A 20 1.476 2.607 -9.443 1.00 1.04 O ATOM 282 CB ASP A 20 1.309 3.009 -6.304 1.00 2.00 C ATOM 283 CG ASP A 20 2.589 3.678 -6.764 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.503 4.653 -7.540 1.00 3.19 O ATOM 285 OD2 ASP A 20 3.677 3.228 -6.348 1.00 3.46 O ATOM 0 H ASP A 20 2.860 1.202 -7.195 1.00 0.93 H new ATOM 0 HA ASP A 20 -0.031 1.416 -6.842 1.00 1.08 H new ATOM 0 HB2 ASP A 20 0.514 3.752 -6.247 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.450 2.615 -5.297 1.00 2.00 H new ATOM 290 N THR A 21 -0.701 2.705 -8.880 1.00 0.99 N ATOM 291 CA THR A 21 -1.124 3.238 -10.168 1.00 1.20 C ATOM 292 C THR A 21 -1.475 4.720 -10.066 1.00 1.03 C ATOM 293 O THR A 21 -1.399 5.453 -11.051 1.00 1.48 O ATOM 294 CB THR A 21 -2.341 2.473 -10.720 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.735 3.022 -11.984 1.00 2.48 O ATOM 296 CG2 THR A 21 -3.509 2.540 -9.747 1.00 2.19 C ATOM 0 H THR A 21 -1.459 2.566 -8.212 1.00 0.99 H new ATOM 0 HA THR A 21 -0.283 3.113 -10.850 1.00 1.20 H new ATOM 0 HB THR A 21 -2.056 1.429 -10.851 1.00 1.78 H new ATOM 0 HG1 THR A 21 -3.509 2.528 -12.328 1.00 2.48 H new ATOM 0 HG21 THR A 21 -4.357 1.993 -10.158 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.216 2.095 -8.796 1.00 2.19 H new ATOM 0 HG23 THR A 21 -3.791 3.581 -9.589 1.00 2.19 H new ATOM 304 N GLY A 22 -1.859 5.156 -8.870 1.00 0.81 N ATOM 305 CA GLY A 22 -2.215 6.548 -8.670 1.00 0.92 C ATOM 306 C GLY A 22 -1.826 7.057 -7.297 1.00 0.88 C ATOM 307 O GLY A 22 -0.764 6.713 -6.777 1.00 1.14 O ATOM 0 H GLY A 22 -1.930 4.571 -8.038 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.727 7.157 -9.431 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.290 6.668 -8.807 1.00 0.92 H new ATOM 311 N PHE A 23 -2.687 7.878 -6.706 1.00 1.07 N ATOM 312 CA PHE A 23 -2.426 8.437 -5.379 1.00 1.36 C ATOM 313 C PHE A 23 -2.983 7.529 -4.289 1.00 1.25 C ATOM 314 O PHE A 23 -4.197 7.394 -4.138 1.00 1.95 O ATOM 315 CB PHE A 23 -3.036 9.837 -5.258 1.00 1.93 C ATOM 316 CG PHE A 23 -4.262 10.009 -6.100 1.00 2.13 C ATOM 317 CD1 PHE A 23 -5.505 9.630 -5.624 1.00 2.21 C ATOM 318 CD2 PHE A 23 -4.161 10.519 -7.382 1.00 2.69 C ATOM 319 CE1 PHE A 23 -6.627 9.756 -6.416 1.00 2.67 C ATOM 320 CE2 PHE A 23 -5.281 10.652 -8.176 1.00 3.30 C ATOM 321 CZ PHE A 23 -6.513 10.268 -7.692 1.00 3.20 C ATOM 0 H PHE A 23 -3.571 8.172 -7.121 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.346 8.510 -5.250 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -3.287 10.030 -4.215 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -2.293 10.579 -5.550 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -5.597 9.232 -4.624 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -3.196 10.816 -7.765 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -7.593 9.455 -6.038 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -5.193 11.056 -9.174 1.00 3.30 H new ATOM 0 HZ PHE A 23 -7.391 10.368 -8.313 1.00 3.20 H new HETATM 331 N SME A 24 -2.085 6.908 -3.530 1.00 0.96 N HETATM 332 CA SME A 24 -2.481 6.009 -2.454 1.00 1.11 C HETATM 333 CB SME A 24 -3.317 6.759 -1.415 1.00 1.40 C HETATM 334 CG SME A 24 -2.694 8.072 -0.967 1.00 2.37 C HETATM 335 S SME A 24 -3.618 8.866 0.364 1.00 2.88 S HETATM 336 OE SME A 24 -3.049 10.137 0.662 1.00 3.85 O HETATM 337 CE SME A 24 -3.455 7.718 1.722 1.00 3.50 C HETATM 338 C SME A 24 -3.263 4.818 -3.003 1.00 0.98 C HETATM 339 O SME A 24 -4.468 4.694 -2.784 1.00 1.11 O HETATM 0 HG3 SME A 24 -1.672 7.889 -0.635 1.00 2.37 H new HETATM 0 HG2 SME A 24 -2.636 8.751 -1.818 1.00 2.37 H new HETATM 0 HE3 SME A 24 -4.428 7.283 1.949 1.00 3.50 H new HETATM 0 HE2 SME A 24 -2.759 6.926 1.447 1.00 3.50 H new HETATM 0 HE1 SME A 24 -3.078 8.244 2.600 1.00 3.50 H new HETATM 0 HB3 SME A 24 -4.305 6.958 -1.830 1.00 1.40 H new HETATM 0 HB2 SME A 24 -3.460 6.119 -0.545 1.00 1.40 H new HETATM 0 HA SME A 24 -1.578 5.633 -1.973 1.00 1.11 H new ATOM 349 N SER A 25 -2.559 3.947 -3.718 1.00 0.83 N ATOM 350 CA SER A 25 -3.162 2.760 -4.311 1.00 0.83 C ATOM 351 C SER A 25 -2.121 1.654 -4.400 1.00 0.74 C ATOM 352 O SER A 25 -1.759 1.206 -5.488 1.00 1.06 O ATOM 353 CB SER A 25 -3.719 3.078 -5.701 1.00 0.96 C ATOM 354 OG SER A 25 -2.699 3.547 -6.564 1.00 1.72 O ATOM 0 H SER A 25 -1.560 4.043 -3.902 1.00 0.83 H new ATOM 0 HA SER A 25 -3.988 2.428 -3.682 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.177 2.185 -6.126 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.504 3.830 -5.618 1.00 0.96 H new ATOM 0 HG SER A 25 -2.316 4.372 -6.200 1.00 1.72 H new ATOM 360 N CYS A 26 -1.649 1.219 -3.240 1.00 0.57 N ATOM 361 CA CYS A 26 -0.625 0.189 -3.166 1.00 0.56 C ATOM 362 C CYS A 26 -1.240 -1.203 -3.103 1.00 0.52 C ATOM 363 O CYS A 26 -1.988 -1.524 -2.180 1.00 0.76 O ATOM 364 CB CYS A 26 0.257 0.431 -1.942 1.00 0.82 C ATOM 365 SG CYS A 26 1.046 2.074 -1.912 1.00 1.98 S ATOM 0 H CYS A 26 -1.962 1.566 -2.333 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.019 0.243 -4.070 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.347 0.312 -1.042 1.00 0.82 H new ATOM 0 HB3 CYS A 26 1.033 -0.334 -1.908 1.00 0.82 H new ATOM 370 N ASP A 27 -0.915 -2.026 -4.094 1.00 0.57 N ATOM 371 CA ASP A 27 -1.431 -3.388 -4.157 1.00 0.82 C ATOM 372 C ASP A 27 -0.363 -4.349 -4.675 1.00 1.04 C ATOM 373 O ASP A 27 0.051 -4.265 -5.831 1.00 1.17 O ATOM 374 CB ASP A 27 -2.668 -3.447 -5.055 1.00 1.01 C ATOM 375 CG ASP A 27 -3.273 -4.836 -5.120 1.00 1.35 C ATOM 376 OD1 ASP A 27 -2.871 -5.618 -6.007 1.00 1.82 O ATOM 377 OD2 ASP A 27 -4.149 -5.141 -4.283 1.00 2.01 O ATOM 0 H ASP A 27 -0.296 -1.773 -4.865 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.710 -3.692 -3.148 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -3.416 -2.746 -4.685 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.399 -3.124 -6.061 1.00 1.01 H new ATOM 382 N CYS A 28 0.076 -5.260 -3.813 1.00 1.41 N ATOM 383 CA CYS A 28 1.092 -6.237 -4.186 1.00 1.76 C ATOM 384 C CYS A 28 0.450 -7.497 -4.756 1.00 2.29 C ATOM 385 O CYS A 28 0.152 -8.418 -3.967 1.00 2.84 O ATOM 386 CB CYS A 28 1.957 -6.601 -2.975 1.00 2.09 C ATOM 387 SG CYS A 28 3.208 -5.350 -2.540 1.00 2.38 S ATOM 388 OXT CYS A 28 0.250 -7.552 -5.989 1.00 2.62 O ATOM 0 H CYS A 28 -0.256 -5.342 -2.852 1.00 1.41 H new ATOM 0 HA CYS A 28 1.723 -5.788 -4.953 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.307 -6.762 -2.115 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.461 -7.547 -3.175 1.00 2.09 H new TER 393 CYS A 28