USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 248 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 16 GLN : amide:sc= 0.71 K(o=-0.092,f=-5.3!) USER MOD Set 1.2: A 20 SER OG : rot -110:sc= -0.801 USER MOD Single : A 6 THR OG1 : rot -49:sc= 0.0604 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.376) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -122:sc= 1.81 USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -0.0875 (180deg=-0.603) USER MOD Single : A 19 HIS : no HD1:sc= -0.0487 X(o=-0.049,f=-0.53) USER MOD Single : A 21 MET CE :methyl -176:sc= -0.159 (180deg=-0.188) USER MOD Single : A 23 TYR OH : rot 180:sc= 1.03 USER MOD Single : A 26 SER OG : rot 180:sc= 0.837 USER MOD Single : A 30 LYS NZ :NH3+ -107:sc= 0.635 (180deg=-1.14) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 34 THR OG1 : rot -153:sc= 0.0533 USER MOD ----------------------------------------------------------------- ATOM 38 N CYS A 3 -3.275 11.871 -1.430 1.00 1.00 N ATOM 39 CA CYS A 3 -3.224 10.464 -1.885 1.00 1.00 C ATOM 40 C CYS A 3 -4.064 9.703 -0.861 1.00 1.00 C ATOM 41 O CYS A 3 -4.120 10.075 0.305 1.00 1.00 O ATOM 42 CB CYS A 3 -1.752 9.987 -1.891 1.00 1.00 C ATOM 43 SG CYS A 3 -0.906 9.789 -0.311 1.00 1.00 S ATOM 0 HA CYS A 3 -3.605 10.314 -2.895 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.716 9.028 -2.409 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.177 10.694 -2.489 1.00 1.00 H new ATOM 48 N ILE A 4 -4.696 8.673 -1.346 1.00 1.00 N ATOM 49 CA ILE A 4 -5.562 7.804 -0.521 1.00 1.00 C ATOM 50 C ILE A 4 -5.352 6.369 -1.000 1.00 1.00 C ATOM 51 O ILE A 4 -4.871 6.169 -2.099 1.00 1.00 O ATOM 52 CB ILE A 4 -7.035 8.283 -0.727 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.403 8.456 -2.257 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.232 9.641 -0.032 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.816 7.121 -2.926 1.00 1.00 C ATOM 0 H ILE A 4 -4.641 8.391 -2.325 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.329 7.852 0.543 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.684 7.518 -0.300 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.219 9.173 -2.352 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.548 8.874 -2.787 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.259 9.977 -0.175 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.029 9.537 1.034 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.548 10.373 -0.462 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.058 7.299 -3.974 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.992 6.410 -2.859 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.689 6.714 -2.416 1.00 1.00 H new ATOM 67 N ASP A 5 -5.704 5.430 -0.174 1.00 1.00 N ATOM 68 CA ASP A 5 -5.566 4.000 -0.529 1.00 1.00 C ATOM 69 C ASP A 5 -6.757 3.689 -1.419 1.00 1.00 C ATOM 70 O ASP A 5 -7.709 4.446 -1.496 1.00 1.00 O ATOM 71 CB ASP A 5 -5.673 3.121 0.707 1.00 1.00 C ATOM 72 CG ASP A 5 -4.720 3.660 1.743 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.557 3.592 1.447 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.128 4.122 2.787 1.00 1.00 O ATOM 0 H ASP A 5 -6.091 5.601 0.754 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.603 3.814 -1.004 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.694 3.123 1.090 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.427 2.088 0.463 1.00 1.00 H new ATOM 79 N THR A 6 -6.656 2.577 -2.072 1.00 1.00 N ATOM 80 CA THR A 6 -7.749 2.136 -2.978 1.00 1.00 C ATOM 81 C THR A 6 -7.639 0.596 -3.048 1.00 1.00 C ATOM 82 O THR A 6 -8.060 -0.059 -3.983 1.00 1.00 O ATOM 83 CB THR A 6 -7.485 2.912 -4.302 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.601 2.685 -5.141 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.286 2.373 -5.097 1.00 1.00 C ATOM 0 H THR A 6 -5.857 1.945 -2.020 1.00 1.00 H new ATOM 0 HA THR A 6 -8.775 2.348 -2.677 1.00 1.00 H new ATOM 0 HB THR A 6 -7.302 3.952 -4.034 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.796 1.725 -5.174 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.160 2.959 -6.007 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.384 2.447 -4.490 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.463 1.330 -5.359 1.00 1.00 H new ATOM 93 N ILE A 7 -7.061 0.061 -2.004 1.00 1.00 N ATOM 94 CA ILE A 7 -6.861 -1.414 -1.897 1.00 1.00 C ATOM 95 C ILE A 7 -7.417 -1.887 -0.549 1.00 1.00 C ATOM 96 O ILE A 7 -7.335 -1.161 0.421 1.00 1.00 O ATOM 97 CB ILE A 7 -5.333 -1.637 -2.042 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.884 -3.100 -1.955 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.598 -0.919 -0.912 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.415 -3.930 -3.141 1.00 1.00 C ATOM 0 H ILE A 7 -6.713 0.594 -1.207 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.384 -1.988 -2.662 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.097 -1.257 -3.036 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.795 -3.146 -1.937 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.237 -3.534 -1.020 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.525 -1.078 -1.017 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.813 0.149 -0.959 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -4.931 -1.314 0.048 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -5.076 -4.961 -3.044 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.505 -3.905 -3.144 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -5.040 -3.511 -4.075 1.00 1.00 H new ATOM 112 N PRO A 8 -7.973 -3.072 -0.480 1.00 1.00 N ATOM 113 CA PRO A 8 -8.046 -3.878 0.749 1.00 1.00 C ATOM 114 C PRO A 8 -6.719 -3.903 1.465 1.00 1.00 C ATOM 115 O PRO A 8 -5.803 -4.546 1.002 1.00 1.00 O ATOM 116 CB PRO A 8 -8.513 -5.294 0.320 1.00 1.00 C ATOM 117 CG PRO A 8 -8.119 -5.271 -1.167 1.00 1.00 C ATOM 118 CD PRO A 8 -8.626 -3.890 -1.529 1.00 1.00 C ATOM 0 HA PRO A 8 -8.750 -3.451 1.463 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.005 -6.085 0.873 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.583 -5.441 0.465 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.045 -5.378 -1.319 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.602 -6.061 -1.742 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -8.327 -3.590 -2.533 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.713 -3.825 -1.487 1.00 1.00 H new ATOM 126 N LYS A 9 -6.638 -3.196 2.562 1.00 1.00 N ATOM 127 CA LYS A 9 -5.369 -3.165 3.374 1.00 1.00 C ATOM 128 C LYS A 9 -4.910 -4.626 3.548 1.00 1.00 C ATOM 129 O LYS A 9 -3.756 -4.937 3.733 1.00 1.00 O ATOM 130 CB LYS A 9 -5.667 -2.563 4.742 1.00 1.00 C ATOM 131 CG LYS A 9 -4.400 -2.585 5.638 1.00 1.00 C ATOM 132 CD LYS A 9 -4.385 -3.827 6.562 1.00 1.00 C ATOM 133 CE LYS A 9 -2.929 -4.170 6.944 1.00 1.00 C ATOM 134 NZ LYS A 9 -2.177 -2.936 7.339 1.00 1.00 N ATOM 0 H LYS A 9 -7.399 -2.632 2.939 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.600 -2.569 2.884 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -6.018 -1.538 4.625 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.469 -3.122 5.224 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.509 -2.585 5.011 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.364 -1.679 6.243 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.971 -3.632 7.460 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.848 -4.674 6.057 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -2.923 -4.884 7.768 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -2.431 -4.651 6.102 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.325 -3.204 7.872 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.900 -2.410 6.486 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.783 -2.336 7.934 1.00 1.00 H new ATOM 148 N SER A 10 -5.901 -5.474 3.510 1.00 1.00 N ATOM 149 CA SER A 10 -5.704 -6.956 3.648 1.00 1.00 C ATOM 150 C SER A 10 -4.577 -7.414 2.697 1.00 1.00 C ATOM 151 O SER A 10 -3.774 -8.272 3.013 1.00 1.00 O ATOM 152 CB SER A 10 -7.043 -7.660 3.297 1.00 1.00 C ATOM 153 OG SER A 10 -6.802 -9.053 3.446 1.00 1.00 O ATOM 0 H SER A 10 -6.874 -5.196 3.385 1.00 1.00 H new ATOM 0 HA SER A 10 -5.416 -7.215 4.667 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.843 -7.329 3.959 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.353 -7.424 2.279 1.00 1.00 H new ATOM 0 HG SER A 10 -7.620 -9.551 3.237 1.00 1.00 H new ATOM 159 N ARG A 11 -4.540 -6.802 1.539 1.00 1.00 N ATOM 160 CA ARG A 11 -3.506 -7.164 0.550 1.00 1.00 C ATOM 161 C ARG A 11 -2.244 -6.474 0.980 1.00 1.00 C ATOM 162 O ARG A 11 -1.149 -6.961 0.794 1.00 1.00 O ATOM 163 CB ARG A 11 -3.942 -6.650 -0.823 1.00 1.00 C ATOM 164 CG ARG A 11 -3.392 -7.593 -1.883 1.00 1.00 C ATOM 165 CD ARG A 11 -3.987 -9.002 -1.708 1.00 1.00 C ATOM 166 NE ARG A 11 -3.054 -9.932 -2.400 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.538 -10.771 -3.251 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.214 -11.774 -2.781 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.316 -10.536 -4.501 1.00 1.00 N ATOM 0 H ARG A 11 -5.186 -6.069 1.246 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.356 -8.242 0.489 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.029 -6.604 -0.883 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.570 -5.638 -0.985 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.629 -7.212 -2.876 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.305 -7.638 -1.810 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.080 -9.257 -0.652 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.986 -9.060 -2.140 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.053 -9.906 -2.205 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.344 -11.874 -1.774 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.615 -12.462 -3.418 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.778 -9.715 -4.778 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.679 -11.171 -5.212 1.00 1.00 H new ATOM 183 N CYS A 12 -2.457 -5.344 1.573 1.00 1.00 N ATOM 184 CA CYS A 12 -1.366 -4.490 2.078 1.00 1.00 C ATOM 185 C CYS A 12 -0.991 -4.951 3.480 1.00 1.00 C ATOM 186 O CYS A 12 -0.831 -4.205 4.432 1.00 1.00 O ATOM 187 CB CYS A 12 -1.918 -3.126 2.030 1.00 1.00 C ATOM 188 SG CYS A 12 -2.739 -2.786 0.461 1.00 1.00 S ATOM 0 H CYS A 12 -3.389 -4.962 1.734 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.444 -4.537 1.499 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.627 -2.993 2.847 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -1.116 -2.404 2.183 1.00 1.00 H new ATOM 193 N THR A 13 -0.856 -6.243 3.521 1.00 1.00 N ATOM 194 CA THR A 13 -0.476 -6.904 4.783 1.00 1.00 C ATOM 195 C THR A 13 1.013 -6.657 4.672 1.00 1.00 C ATOM 196 O THR A 13 1.551 -6.646 3.585 1.00 1.00 O ATOM 197 CB THR A 13 -0.812 -8.423 4.754 1.00 1.00 C ATOM 198 OG1 THR A 13 0.155 -8.982 5.633 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.552 -9.087 3.406 1.00 1.00 C ATOM 0 H THR A 13 -0.994 -6.869 2.727 1.00 1.00 H new ATOM 0 HA THR A 13 -0.965 -6.554 5.692 1.00 1.00 H new ATOM 0 HB THR A 13 -1.864 -8.569 4.998 1.00 1.00 H new ATOM 0 HG1 THR A 13 0.686 -9.651 5.152 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.810 -10.144 3.465 1.00 1.00 H new ATOM 0 HG22 THR A 13 -1.162 -8.607 2.640 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.502 -8.985 3.147 1.00 1.00 H new ATOM 207 N ALA A 14 1.617 -6.468 5.805 1.00 1.00 N ATOM 208 CA ALA A 14 3.077 -6.200 5.945 1.00 1.00 C ATOM 209 C ALA A 14 3.841 -7.033 4.934 1.00 1.00 C ATOM 210 O ALA A 14 4.769 -6.606 4.276 1.00 1.00 O ATOM 211 CB ALA A 14 3.498 -6.554 7.373 1.00 1.00 C ATOM 0 H ALA A 14 1.126 -6.490 6.699 1.00 1.00 H new ATOM 0 HA ALA A 14 3.296 -5.149 5.756 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.564 -6.365 7.495 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.937 -5.942 8.080 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.293 -7.608 7.562 1.00 1.00 H new ATOM 217 N PHE A 15 3.342 -8.237 4.875 1.00 1.00 N ATOM 218 CA PHE A 15 3.888 -9.293 3.973 1.00 1.00 C ATOM 219 C PHE A 15 4.135 -8.713 2.575 1.00 1.00 C ATOM 220 O PHE A 15 5.204 -8.815 2.001 1.00 1.00 O ATOM 221 CB PHE A 15 2.882 -10.470 3.825 1.00 1.00 C ATOM 222 CG PHE A 15 2.204 -10.943 5.131 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.655 -10.609 6.398 1.00 1.00 C ATOM 224 CD2 PHE A 15 1.081 -11.746 5.023 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.996 -11.068 7.523 1.00 1.00 C ATOM 226 CE2 PHE A 15 0.422 -12.204 6.143 1.00 1.00 C ATOM 227 CZ PHE A 15 0.879 -11.866 7.396 1.00 1.00 C ATOM 0 H PHE A 15 2.548 -8.544 5.437 1.00 1.00 H new ATOM 0 HA PHE A 15 4.818 -9.653 4.413 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.105 -10.172 3.121 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.406 -11.317 3.382 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.529 -9.984 6.507 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.715 -12.018 4.044 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.357 -10.801 8.505 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.453 -12.828 6.037 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.365 -12.224 8.276 1.00 1.00 H new ATOM 237 N GLN A 16 3.089 -8.085 2.114 1.00 1.00 N ATOM 238 CA GLN A 16 3.085 -7.453 0.748 1.00 1.00 C ATOM 239 C GLN A 16 3.566 -6.007 0.841 1.00 1.00 C ATOM 240 O GLN A 16 4.109 -5.433 -0.078 1.00 1.00 O ATOM 241 CB GLN A 16 1.643 -7.545 0.212 1.00 1.00 C ATOM 242 CG GLN A 16 1.114 -8.978 0.424 1.00 1.00 C ATOM 243 CD GLN A 16 0.684 -9.650 -0.882 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.427 -9.548 -1.375 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.552 -10.369 -1.505 1.00 1.00 N ATOM 0 H GLN A 16 2.216 -7.977 2.631 1.00 1.00 H new ATOM 0 HA GLN A 16 3.763 -7.966 0.067 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.004 -6.829 0.728 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.619 -7.289 -0.847 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.889 -9.580 0.899 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.267 -8.950 1.109 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.492 -10.478 -1.124 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.300 -10.829 -2.380 1.00 1.00 H new ATOM 254 N CYS A 17 3.339 -5.451 1.985 1.00 1.00 N ATOM 255 CA CYS A 17 3.770 -4.032 2.237 1.00 1.00 C ATOM 256 C CYS A 17 5.319 -4.036 2.121 1.00 1.00 C ATOM 257 O CYS A 17 5.976 -3.033 1.909 1.00 1.00 O ATOM 258 CB CYS A 17 3.334 -3.621 3.634 1.00 1.00 C ATOM 259 SG CYS A 17 3.210 -1.852 4.003 1.00 1.00 S ATOM 0 H CYS A 17 2.873 -5.907 2.769 1.00 1.00 H new ATOM 0 HA CYS A 17 3.328 -3.328 1.532 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.360 -4.071 3.825 1.00 1.00 H new ATOM 0 HB3 CYS A 17 4.033 -4.062 4.345 1.00 1.00 H new ATOM 264 N LYS A 18 5.860 -5.210 2.289 1.00 1.00 N ATOM 265 CA LYS A 18 7.327 -5.381 2.192 1.00 1.00 C ATOM 266 C LYS A 18 7.627 -6.047 0.840 1.00 1.00 C ATOM 267 O LYS A 18 8.455 -5.547 0.103 1.00 1.00 O ATOM 268 CB LYS A 18 7.841 -6.281 3.358 1.00 1.00 C ATOM 269 CG LYS A 18 9.378 -6.544 3.188 1.00 1.00 C ATOM 270 CD LYS A 18 9.957 -7.334 4.397 1.00 1.00 C ATOM 271 CE LYS A 18 10.136 -6.412 5.622 1.00 1.00 C ATOM 272 NZ LYS A 18 11.147 -5.345 5.315 1.00 1.00 N ATOM 0 H LYS A 18 5.339 -6.063 2.491 1.00 1.00 H new ATOM 0 HA LYS A 18 7.830 -4.417 2.264 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.649 -5.796 4.315 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.299 -7.227 3.365 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.553 -7.103 2.269 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.902 -5.594 3.088 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.290 -8.158 4.651 1.00 1.00 H new ATOM 0 HD3 LYS A 18 10.917 -7.773 4.124 1.00 1.00 H new ATOM 0 HE2 LYS A 18 9.182 -5.956 5.887 1.00 1.00 H new ATOM 0 HE3 LYS A 18 10.461 -6.996 6.483 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 11.552 -4.985 6.203 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 11.905 -5.744 4.726 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 10.685 -4.566 4.804 1.00 1.00 H new ATOM 286 N HIS A 19 6.964 -7.133 0.518 1.00 1.00 N ATOM 287 CA HIS A 19 7.247 -7.809 -0.797 1.00 1.00 C ATOM 288 C HIS A 19 6.199 -7.605 -1.902 1.00 1.00 C ATOM 289 O HIS A 19 6.015 -8.458 -2.745 1.00 1.00 O ATOM 290 CB HIS A 19 7.420 -9.320 -0.506 1.00 1.00 C ATOM 291 CG HIS A 19 8.583 -9.507 0.458 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.814 -9.514 0.045 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.528 -9.676 1.817 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.454 -9.687 1.165 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.749 -9.793 2.265 1.00 1.00 N ATOM 0 H HIS A 19 6.250 -7.577 1.095 1.00 1.00 H new ATOM 0 HA HIS A 19 8.145 -7.342 -1.202 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.505 -9.728 -0.076 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.607 -9.863 -1.432 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.629 -9.707 2.415 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.532 -9.742 1.187 1.00 1.00 H new ATOM 0 HE2 HIS A 19 10.071 -9.931 3.223 1.00 1.00 H new ATOM 303 N SER A 20 5.510 -6.500 -1.899 1.00 1.00 N ATOM 304 CA SER A 20 4.477 -6.224 -2.954 1.00 1.00 C ATOM 305 C SER A 20 4.302 -4.722 -3.173 1.00 1.00 C ATOM 306 O SER A 20 3.277 -4.148 -2.843 1.00 1.00 O ATOM 307 CB SER A 20 3.132 -6.774 -2.561 1.00 1.00 C ATOM 308 OG SER A 20 3.309 -8.147 -2.244 1.00 1.00 O ATOM 0 H SER A 20 5.615 -5.761 -1.204 1.00 1.00 H new ATOM 0 HA SER A 20 4.833 -6.706 -3.865 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.731 -6.231 -1.705 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.417 -6.658 -3.376 1.00 1.00 H new ATOM 0 HG SER A 20 2.885 -8.699 -2.933 1.00 1.00 H new ATOM 314 N MET A 21 5.285 -4.079 -3.740 1.00 1.00 N ATOM 315 CA MET A 21 5.132 -2.606 -3.964 1.00 1.00 C ATOM 316 C MET A 21 3.926 -2.339 -4.831 1.00 1.00 C ATOM 317 O MET A 21 3.406 -1.246 -4.791 1.00 1.00 O ATOM 318 CB MET A 21 6.375 -2.015 -4.668 1.00 1.00 C ATOM 319 CG MET A 21 7.513 -1.816 -3.655 1.00 1.00 C ATOM 320 SD MET A 21 8.530 -0.348 -3.939 1.00 1.00 S ATOM 321 CE MET A 21 7.329 0.869 -3.336 1.00 1.00 C ATOM 0 H MET A 21 6.165 -4.491 -4.052 1.00 1.00 H new ATOM 0 HA MET A 21 5.013 -2.136 -2.988 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.701 -2.682 -5.466 1.00 1.00 H new ATOM 0 HB3 MET A 21 6.121 -1.062 -5.132 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.084 -1.756 -2.655 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.156 -2.696 -3.674 1.00 1.00 H new ATOM 0 HE1 MET A 21 7.724 1.874 -3.485 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.394 0.761 -3.886 1.00 1.00 H new ATOM 0 HE3 MET A 21 7.146 0.704 -2.274 1.00 1.00 H new ATOM 344 N TYR A 23 1.096 -2.826 -4.258 1.00 1.00 N ATOM 345 CA TYR A 23 -0.091 -2.333 -3.487 1.00 1.00 C ATOM 346 C TYR A 23 0.465 -1.117 -2.719 1.00 1.00 C ATOM 347 O TYR A 23 0.081 0.006 -2.970 1.00 1.00 O ATOM 348 CB TYR A 23 -0.647 -3.432 -2.451 1.00 1.00 C ATOM 349 CG TYR A 23 -0.838 -4.823 -3.096 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.790 -5.037 -4.069 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.062 -5.895 -2.700 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.967 -6.288 -4.631 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.236 -7.147 -3.259 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.193 -7.356 -4.230 1.00 1.00 C ATOM 355 OH TYR A 23 -1.369 -8.610 -4.785 1.00 1.00 O ATOM 0 HA TYR A 23 -0.932 -2.101 -4.141 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.045 -3.517 -1.613 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.599 -3.092 -2.044 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.408 -4.214 -4.398 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.693 -5.752 -1.941 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.720 -6.430 -5.392 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.383 -7.969 -2.932 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.735 -9.238 -4.381 1.00 1.00 H new ATOM 365 N ARG A 24 1.375 -1.343 -1.814 1.00 1.00 N ATOM 366 CA ARG A 24 2.014 -0.297 -0.980 1.00 1.00 C ATOM 367 C ARG A 24 2.433 1.013 -1.668 1.00 1.00 C ATOM 368 O ARG A 24 2.361 2.080 -1.090 1.00 1.00 O ATOM 369 CB ARG A 24 3.191 -0.986 -0.349 1.00 1.00 C ATOM 370 CG ARG A 24 3.826 0.037 0.533 1.00 1.00 C ATOM 371 CD ARG A 24 4.561 -0.599 1.652 1.00 1.00 C ATOM 372 NE ARG A 24 6.025 -0.431 1.458 1.00 1.00 N ATOM 373 CZ ARG A 24 6.665 0.232 2.363 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.105 -0.475 3.349 1.00 1.00 N ATOM 375 NH2 ARG A 24 6.794 1.514 2.210 1.00 1.00 N ATOM 0 H ARG A 24 1.721 -2.281 -1.610 1.00 1.00 H new ATOM 0 HA ARG A 24 1.269 0.075 -0.277 1.00 1.00 H new ATOM 0 HB2 ARG A 24 2.875 -1.857 0.225 1.00 1.00 H new ATOM 0 HB3 ARG A 24 3.891 -1.340 -1.106 1.00 1.00 H new ATOM 0 HG2 ARG A 24 4.511 0.651 -0.053 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.060 0.704 0.930 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.257 -0.152 2.598 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.312 -1.659 1.706 1.00 1.00 H new ATOM 0 HE ARG A 24 6.503 -0.822 0.646 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.936 -1.481 3.371 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.621 -0.028 4.107 1.00 1.00 H new ATOM 0 HH21 ARG A 24 6.395 1.973 1.391 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.294 2.063 2.909 1.00 1.00 H new ATOM 389 N LEU A 25 2.836 0.850 -2.899 1.00 1.00 N ATOM 390 CA LEU A 25 3.314 2.000 -3.726 1.00 1.00 C ATOM 391 C LEU A 25 2.330 3.114 -3.880 1.00 1.00 C ATOM 392 O LEU A 25 2.576 4.219 -3.450 1.00 1.00 O ATOM 393 CB LEU A 25 3.654 1.467 -5.102 1.00 1.00 C ATOM 394 CG LEU A 25 4.167 2.557 -6.095 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.522 3.120 -5.637 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.316 1.933 -7.492 1.00 1.00 C ATOM 0 H LEU A 25 2.855 -0.050 -3.378 1.00 1.00 H new ATOM 0 HA LEU A 25 4.171 2.427 -3.205 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.415 0.693 -5.003 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.769 0.992 -5.525 1.00 1.00 H new ATOM 0 HG LEU A 25 3.447 3.375 -6.123 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.859 3.878 -6.344 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.415 3.568 -4.649 1.00 1.00 H new ATOM 0 HD13 LEU A 25 6.254 2.314 -5.592 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.674 2.688 -8.192 1.00 1.00 H new ATOM 0 HD22 LEU A 25 5.030 1.111 -7.449 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.350 1.557 -7.827 1.00 1.00 H new ATOM 408 N SER A 26 1.249 2.797 -4.508 1.00 1.00 N ATOM 409 CA SER A 26 0.219 3.852 -4.702 1.00 1.00 C ATOM 410 C SER A 26 -1.144 3.273 -4.418 1.00 1.00 C ATOM 411 O SER A 26 -2.128 3.978 -4.543 1.00 1.00 O ATOM 412 CB SER A 26 0.307 4.391 -6.156 1.00 1.00 C ATOM 413 OG SER A 26 -0.583 5.508 -6.196 1.00 1.00 O ATOM 0 H SER A 26 1.029 1.878 -4.891 1.00 1.00 H new ATOM 0 HA SER A 26 0.391 4.681 -4.016 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.325 4.690 -6.404 1.00 1.00 H new ATOM 0 HB3 SER A 26 0.014 3.628 -6.877 1.00 1.00 H new ATOM 0 HG SER A 26 -0.575 5.901 -7.094 1.00 1.00 H new ATOM 419 N PHE A 27 -1.192 2.012 -4.053 1.00 1.00 N ATOM 420 CA PHE A 27 -2.573 1.484 -3.777 1.00 1.00 C ATOM 421 C PHE A 27 -2.866 1.571 -2.282 1.00 1.00 C ATOM 422 O PHE A 27 -3.976 1.912 -1.923 1.00 1.00 O ATOM 423 CB PHE A 27 -2.755 0.013 -4.156 1.00 1.00 C ATOM 424 CG PHE A 27 -2.433 -0.355 -5.613 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.870 0.517 -6.533 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.721 -1.647 -6.013 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.603 0.091 -7.818 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.458 -2.073 -7.293 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.896 -1.203 -8.196 1.00 1.00 C ATOM 0 H PHE A 27 -0.408 1.369 -3.940 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.243 2.095 -4.382 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.125 -0.590 -3.503 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.788 -0.269 -3.951 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.640 1.532 -6.243 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.161 -2.335 -5.306 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -1.163 0.773 -8.530 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.692 -3.086 -7.587 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.684 -1.532 -9.202 1.00 1.00 H new ATOM 439 N CYS A 28 -1.881 1.270 -1.470 1.00 1.00 N ATOM 440 CA CYS A 28 -2.080 1.325 0.021 1.00 1.00 C ATOM 441 C CYS A 28 -1.261 2.508 0.599 1.00 1.00 C ATOM 442 O CYS A 28 -0.570 2.411 1.599 1.00 1.00 O ATOM 443 CB CYS A 28 -1.581 0.021 0.690 1.00 1.00 C ATOM 444 SG CYS A 28 -1.383 -1.489 -0.292 1.00 1.00 S ATOM 0 H CYS A 28 -0.948 0.989 -1.771 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.144 1.450 0.222 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.615 0.240 1.144 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.270 -0.210 1.502 1.00 1.00 H new ATOM 449 N ARG A 29 -1.398 3.604 -0.087 1.00 1.00 N ATOM 450 CA ARG A 29 -0.733 4.891 0.247 1.00 1.00 C ATOM 451 C ARG A 29 -0.602 5.172 1.752 1.00 1.00 C ATOM 452 O ARG A 29 0.476 5.251 2.306 1.00 1.00 O ATOM 453 CB ARG A 29 -1.571 5.944 -0.486 1.00 1.00 C ATOM 454 CG ARG A 29 -1.077 5.992 -1.972 1.00 1.00 C ATOM 455 CD ARG A 29 -2.169 6.540 -2.905 1.00 1.00 C ATOM 456 NE ARG A 29 -1.567 6.963 -4.223 1.00 1.00 N ATOM 457 CZ ARG A 29 -1.789 8.126 -4.753 1.00 1.00 C ATOM 458 NH1 ARG A 29 -2.902 8.251 -5.409 1.00 1.00 N ATOM 459 NH2 ARG A 29 -0.921 9.079 -4.611 1.00 1.00 N ATOM 0 H ARG A 29 -1.983 3.660 -0.920 1.00 1.00 H new ATOM 0 HA ARG A 29 0.310 4.886 -0.070 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.630 5.689 -0.443 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.459 6.920 -0.013 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.188 6.618 -2.042 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.788 4.992 -2.294 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -2.930 5.778 -3.073 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.666 7.389 -2.435 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.961 6.308 -4.717 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.542 7.460 -5.483 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -3.137 9.140 -5.850 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -0.064 8.914 -4.083 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -1.095 9.994 -5.028 1.00 1.00 H new ATOM 473 N LYS A 30 -1.729 5.296 2.388 1.00 1.00 N ATOM 474 CA LYS A 30 -1.718 5.586 3.863 1.00 1.00 C ATOM 475 C LYS A 30 -1.705 4.267 4.585 1.00 1.00 C ATOM 476 O LYS A 30 -1.004 4.078 5.560 1.00 1.00 O ATOM 477 CB LYS A 30 -2.974 6.385 4.221 1.00 1.00 C ATOM 478 CG LYS A 30 -3.100 7.570 3.245 1.00 1.00 C ATOM 479 CD LYS A 30 -1.817 8.453 3.332 1.00 1.00 C ATOM 480 CE LYS A 30 -1.970 9.670 2.433 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.154 10.467 2.862 1.00 1.00 N ATOM 0 H LYS A 30 -2.653 5.212 1.965 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.844 6.171 4.148 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.857 5.749 4.159 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.912 6.746 5.248 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.234 7.204 2.227 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.981 8.164 3.489 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.650 8.768 4.362 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.944 7.874 3.031 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.070 10.284 2.480 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.088 9.355 1.396 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.923 10.345 2.173 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.472 10.141 3.797 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.894 11.473 2.916 1.00 1.00 H new ATOM 495 N THR A 31 -2.517 3.404 4.058 1.00 1.00 N ATOM 496 CA THR A 31 -2.665 2.030 4.588 1.00 1.00 C ATOM 497 C THR A 31 -1.306 1.401 4.902 1.00 1.00 C ATOM 498 O THR A 31 -1.219 0.579 5.797 1.00 1.00 O ATOM 499 CB THR A 31 -3.433 1.233 3.534 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.787 1.527 3.829 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.394 -0.247 3.748 1.00 1.00 C ATOM 0 H THR A 31 -3.107 3.604 3.250 1.00 1.00 H new ATOM 0 HA THR A 31 -3.209 2.035 5.532 1.00 1.00 H new ATOM 0 HB THR A 31 -3.030 1.479 2.552 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.369 1.056 3.197 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.961 -0.744 2.960 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.360 -0.591 3.723 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.833 -0.486 4.717 1.00 1.00 H new ATOM 509 N CYS A 32 -0.283 1.775 4.169 1.00 1.00 N ATOM 510 CA CYS A 32 1.061 1.190 4.439 1.00 1.00 C ATOM 511 C CYS A 32 1.936 2.292 4.998 1.00 1.00 C ATOM 512 O CYS A 32 2.649 2.086 5.962 1.00 1.00 O ATOM 513 CB CYS A 32 1.666 0.638 3.139 1.00 1.00 C ATOM 514 SG CYS A 32 1.611 -1.168 2.964 1.00 1.00 S ATOM 0 H CYS A 32 -0.323 2.451 3.406 1.00 1.00 H new ATOM 0 HA CYS A 32 0.985 0.367 5.150 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.141 1.085 2.295 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.705 0.961 3.075 1.00 1.00 H new ATOM 519 N GLY A 33 1.862 3.431 4.370 1.00 1.00 N ATOM 520 CA GLY A 33 2.682 4.584 4.852 1.00 1.00 C ATOM 521 C GLY A 33 3.722 4.972 3.826 1.00 1.00 C ATOM 522 O GLY A 33 4.906 5.009 4.104 1.00 1.00 O ATOM 0 H GLY A 33 1.278 3.616 3.554 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.034 5.435 5.059 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.171 4.321 5.790 1.00 1.00 H new ATOM 526 N THR A 34 3.231 5.231 2.649 1.00 1.00 N ATOM 527 CA THR A 34 4.120 5.638 1.531 1.00 1.00 C ATOM 528 C THR A 34 4.062 7.139 1.217 1.00 1.00 C ATOM 529 O THR A 34 5.115 7.715 1.033 1.00 1.00 O ATOM 530 CB THR A 34 3.732 4.812 0.283 1.00 1.00 C ATOM 531 OG1 THR A 34 2.394 4.375 0.493 1.00 1.00 O ATOM 532 CG2 THR A 34 4.577 3.524 0.240 1.00 1.00 C ATOM 0 H THR A 34 2.240 5.177 2.412 1.00 1.00 H new ATOM 0 HA THR A 34 5.149 5.441 1.831 1.00 1.00 H new ATOM 0 HB THR A 34 3.869 5.406 -0.621 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.239 3.546 -0.005 1.00 1.00 H new ATOM 0 HG21 THR A 34 4.305 2.940 -0.639 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.634 3.784 0.190 1.00 1.00 H new ATOM 0 HG23 THR A 34 4.390 2.936 1.138 1.00 1.00 H new ATOM 540 N CYS A 35 2.900 7.738 1.153 1.00 1.00 N ATOM 541 CA CYS A 35 2.782 9.181 0.853 1.00 1.00 C ATOM 542 C CYS A 35 1.992 9.897 1.972 1.00 1.00 C ATOM 543 O CYS A 35 2.361 11.019 2.284 1.00 1.00 O ATOM 544 CB CYS A 35 2.088 9.264 -0.467 1.00 1.00 C ATOM 545 SG CYS A 35 0.514 8.378 -0.600 1.00 1.00 S ATOM 546 OXT CYS A 35 1.055 9.273 2.446 1.00 1.00 O ATOM 0 H CYS A 35 2.008 7.266 1.302 1.00 1.00 H new ATOM 0 HA CYS A 35 3.752 9.676 0.806 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.910 10.315 -0.695 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.762 8.881 -1.233 1.00 1.00 H new