USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 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 5 CYS SG : rot -146:sc= 0.19 USER MOD Set 1.2: A 10 CYS SG : rot 174:sc= 0.537 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -2.64 K(o=-1.7,f=-2.6) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.19 K(o=-1.7,f=-2.8) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 8 SER OG : rot -79:sc= 0.593 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -24:sc= 0.511 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -11.943 1.964 1.198 1.00 0.46 N ATOM 28 CA PRO A 2 -12.005 1.040 2.334 1.00 0.34 C ATOM 29 C PRO A 2 -10.651 0.905 3.022 1.00 0.26 C ATOM 30 O PRO A 2 -10.569 0.792 4.244 1.00 0.36 O ATOM 31 CB PRO A 2 -12.426 -0.294 1.701 1.00 0.51 C ATOM 32 CG PRO A 2 -13.007 0.073 0.379 1.00 0.64 C ATOM 33 CD PRO A 2 -12.250 1.288 -0.072 1.00 0.62 C ATOM 0 HA PRO A 2 -12.693 1.383 3.106 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.573 -0.963 1.585 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -13.156 -0.813 2.323 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.900 -0.743 -0.336 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -14.073 0.285 0.465 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.345 1.022 -0.619 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -12.848 1.917 -0.732 1.00 0.62 H new ATOM 41 N PHE A 3 -9.594 0.916 2.222 1.00 0.17 N ATOM 42 CA PHE A 3 -8.233 0.876 2.730 1.00 0.16 C ATOM 43 C PHE A 3 -7.381 1.868 1.952 1.00 0.18 C ATOM 44 O PHE A 3 -7.683 2.173 0.797 1.00 0.22 O ATOM 45 CB PHE A 3 -7.652 -0.538 2.609 1.00 0.16 C ATOM 46 CG PHE A 3 -8.454 -1.569 3.349 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.395 -2.339 2.687 1.00 0.20 C ATOM 48 CD2 PHE A 3 -8.277 -1.756 4.708 1.00 0.27 C ATOM 49 CE1 PHE A 3 -10.146 -3.276 3.368 1.00 0.27 C ATOM 50 CE2 PHE A 3 -9.024 -2.693 5.396 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.960 -3.455 4.724 1.00 0.33 C ATOM 0 H PHE A 3 -9.657 0.953 1.205 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.236 1.148 3.785 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.600 -0.814 1.556 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.631 -0.539 2.990 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.543 -2.205 1.626 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.546 -1.163 5.238 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.879 -3.869 2.840 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.876 -2.829 6.457 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.545 -4.189 5.258 1.00 0.33 H new ATOM 80 N CYS A 5 -3.105 3.459 1.550 1.00 0.30 N ATOM 81 CA CYS A 5 -1.702 3.527 1.909 1.00 0.37 C ATOM 82 C CYS A 5 -1.379 4.901 2.479 1.00 0.50 C ATOM 83 O CYS A 5 -1.572 5.915 1.812 1.00 1.46 O ATOM 84 CB CYS A 5 -0.834 3.249 0.681 1.00 0.41 C ATOM 85 SG CYS A 5 0.918 3.604 0.920 1.00 0.53 S ATOM 0 HA CYS A 5 -1.491 2.772 2.666 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -0.946 2.202 0.400 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.204 3.844 -0.154 1.00 0.41 H new ATOM 0 HG CYS A 5 1.426 4.047 -0.191 1.00 0.53 H new ATOM 90 N THR A 6 -0.888 4.935 3.707 1.00 0.57 N ATOM 91 CA THR A 6 -0.578 6.193 4.363 1.00 0.58 C ATOM 92 C THR A 6 0.870 6.614 4.126 1.00 0.51 C ATOM 93 O THR A 6 1.451 7.354 4.921 1.00 0.63 O ATOM 94 CB THR A 6 -0.852 6.103 5.875 1.00 0.71 C ATOM 95 OG1 THR A 6 -0.263 4.909 6.406 1.00 1.08 O ATOM 96 CG2 THR A 6 -2.348 6.105 6.153 1.00 0.85 C ATOM 0 H THR A 6 -0.696 4.106 4.269 1.00 0.57 H new ATOM 0 HA THR A 6 -1.228 6.950 3.925 1.00 0.58 H new ATOM 0 HB THR A 6 -0.408 6.973 6.358 1.00 0.71 H new ATOM 0 HG1 THR A 6 -0.439 4.858 7.369 1.00 1.08 H new ATOM 0 HG21 THR A 6 -2.518 6.041 7.228 1.00 0.85 H new ATOM 0 HG22 THR A 6 -2.788 7.026 5.770 1.00 0.85 H new ATOM 0 HG23 THR A 6 -2.811 5.250 5.660 1.00 0.85 H new ATOM 104 N TRP A 7 1.458 6.139 3.036 1.00 0.39 N ATOM 105 CA TRP A 7 2.802 6.548 2.675 1.00 0.32 C ATOM 106 C TRP A 7 2.746 7.866 1.910 1.00 0.26 C ATOM 107 O TRP A 7 1.936 8.029 0.985 1.00 0.25 O ATOM 108 CB TRP A 7 3.490 5.474 1.835 1.00 0.27 C ATOM 109 CG TRP A 7 4.983 5.596 1.825 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.742 6.375 1.002 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.897 4.909 2.683 1.00 0.42 C ATOM 112 NE1 TRP A 7 7.073 6.214 1.298 1.00 0.43 N ATOM 113 CE2 TRP A 7 7.195 5.317 2.325 1.00 0.47 C ATOM 114 CE3 TRP A 7 5.742 3.986 3.720 1.00 0.54 C ATOM 115 CZ2 TRP A 7 8.332 4.832 2.968 1.00 0.60 C ATOM 116 CZ3 TRP A 7 6.871 3.505 4.357 1.00 0.67 C ATOM 117 CH2 TRP A 7 8.150 3.929 3.979 1.00 0.69 C ATOM 0 H TRP A 7 1.027 5.475 2.393 1.00 0.39 H new ATOM 0 HA TRP A 7 3.384 6.685 3.586 1.00 0.32 H new ATOM 0 HB2 TRP A 7 3.215 4.491 2.218 1.00 0.27 H new ATOM 0 HB3 TRP A 7 3.121 5.531 0.811 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.353 7.023 0.231 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.846 6.686 0.829 1.00 0.43 H new ATOM 0 HE3 TRP A 7 4.759 3.654 4.019 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 9.320 5.157 2.679 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 6.764 2.790 5.160 1.00 0.67 H new ATOM 0 HH2 TRP A 7 9.012 3.535 4.497 1.00 0.69 H new ATOM 128 N SER A 8 3.605 8.795 2.311 1.00 0.31 N ATOM 129 CA SER A 8 3.632 10.132 1.742 1.00 0.32 C ATOM 130 C SER A 8 3.935 10.079 0.248 1.00 0.24 C ATOM 131 O SER A 8 4.797 9.314 -0.195 1.00 0.25 O ATOM 132 CB SER A 8 4.676 10.988 2.465 1.00 0.44 C ATOM 133 OG SER A 8 4.575 12.354 2.094 1.00 1.21 O ATOM 0 H SER A 8 4.302 8.640 3.040 1.00 0.31 H new ATOM 0 HA SER A 8 2.649 10.584 1.874 1.00 0.32 H new ATOM 0 HB2 SER A 8 4.544 10.892 3.543 1.00 0.44 H new ATOM 0 HB3 SER A 8 5.675 10.619 2.232 1.00 0.44 H new ATOM 0 HG SER A 8 5.005 12.489 1.224 1.00 1.21 H new ATOM 139 N TYR A 9 3.201 10.888 -0.514 1.00 0.28 N ATOM 140 CA TYR A 9 3.334 10.959 -1.969 1.00 0.33 C ATOM 141 C TYR A 9 2.913 9.652 -2.630 1.00 0.32 C ATOM 142 O TYR A 9 3.234 9.398 -3.792 1.00 0.58 O ATOM 143 CB TYR A 9 4.756 11.346 -2.378 1.00 0.40 C ATOM 144 CG TYR A 9 5.143 12.735 -1.929 1.00 0.89 C ATOM 145 CD1 TYR A 9 6.006 12.919 -0.858 1.00 1.47 C ATOM 146 CD2 TYR A 9 4.654 13.861 -2.580 1.00 1.03 C ATOM 147 CE1 TYR A 9 6.375 14.184 -0.450 1.00 2.14 C ATOM 148 CE2 TYR A 9 5.017 15.129 -2.176 1.00 1.69 C ATOM 149 CZ TYR A 9 5.829 15.294 -1.100 1.00 2.23 C ATOM 150 OH TYR A 9 6.247 16.548 -0.708 1.00 2.92 O ATOM 0 H TYR A 9 2.492 11.517 -0.137 1.00 0.28 H new ATOM 0 HA TYR A 9 2.661 11.741 -2.320 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.458 10.626 -1.957 1.00 0.40 H new ATOM 0 HB3 TYR A 9 4.846 11.283 -3.462 1.00 0.40 H new ATOM 0 HD1 TYR A 9 6.395 12.058 -0.335 1.00 1.47 H new ATOM 0 HD2 TYR A 9 3.979 13.742 -3.415 1.00 1.03 H new ATOM 0 HE1 TYR A 9 7.076 14.315 0.361 1.00 2.14 H new ATOM 0 HE2 TYR A 9 4.655 15.991 -2.716 1.00 1.69 H new ATOM 0 HH TYR A 9 5.788 17.228 -1.244 1.00 2.92 H new ATOM 160 N CYS A 10 2.194 8.828 -1.887 1.00 0.23 N ATOM 161 CA CYS A 10 1.624 7.618 -2.435 1.00 0.21 C ATOM 162 C CYS A 10 0.106 7.649 -2.263 1.00 0.16 C ATOM 163 O CYS A 10 -0.621 7.915 -3.223 1.00 0.21 O ATOM 164 CB CYS A 10 2.237 6.391 -1.757 1.00 0.27 C ATOM 165 SG CYS A 10 1.802 4.818 -2.530 1.00 0.27 S ATOM 0 H CYS A 10 1.993 8.980 -0.899 1.00 0.23 H new ATOM 0 HA CYS A 10 1.850 7.555 -3.499 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.322 6.495 -1.757 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.919 6.370 -0.715 1.00 0.27 H new ATOM 0 HG CYS A 10 2.473 3.857 -1.966 1.00 0.27 H new ATOM 170 N GLY A 11 -0.361 7.426 -1.032 1.00 0.18 N ATOM 171 CA GLY A 11 -1.792 7.446 -0.749 1.00 0.24 C ATOM 172 C GLY A 11 -2.611 6.569 -1.684 1.00 0.24 C ATOM 173 O GLY A 11 -3.717 6.942 -2.078 1.00 0.34 O ATOM 0 H GLY A 11 0.229 7.231 -0.223 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -1.955 7.119 0.278 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -2.153 8.472 -0.818 1.00 0.24 H new ATOM 177 N LYS A 12 -2.073 5.411 -2.046 1.00 0.19 N ATOM 178 CA LYS A 12 -2.761 4.507 -2.958 1.00 0.20 C ATOM 179 C LYS A 12 -3.963 3.865 -2.269 1.00 0.21 C ATOM 180 O LYS A 12 -3.893 3.498 -1.098 1.00 0.25 O ATOM 181 CB LYS A 12 -1.791 3.444 -3.480 1.00 0.18 C ATOM 182 CG LYS A 12 -2.365 2.592 -4.595 1.00 0.22 C ATOM 183 CD LYS A 12 -1.284 1.788 -5.297 1.00 0.29 C ATOM 184 CE LYS A 12 -1.870 0.910 -6.393 1.00 0.65 C ATOM 185 NZ LYS A 12 -0.824 0.122 -7.094 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.165 5.077 -1.723 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.130 5.079 -3.810 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -0.886 3.935 -3.838 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.497 2.796 -2.654 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -3.116 1.915 -4.187 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -2.872 3.231 -5.318 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.546 2.465 -5.727 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -0.761 1.166 -4.571 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -2.605 0.232 -5.960 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -2.398 1.534 -7.114 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -1.266 -0.462 -7.832 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -0.136 0.769 -7.530 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -0.337 -0.493 -6.411 1.00 1.58 H new ATOM 199 N ARG A 13 -5.061 3.739 -3.004 1.00 0.23 N ATOM 200 CA ARG A 13 -6.327 3.286 -2.434 1.00 0.24 C ATOM 201 C ARG A 13 -6.549 1.801 -2.704 1.00 0.17 C ATOM 202 O ARG A 13 -6.172 1.296 -3.762 1.00 0.20 O ATOM 203 CB ARG A 13 -7.473 4.098 -3.038 1.00 0.36 C ATOM 204 CG ARG A 13 -7.266 5.599 -2.946 1.00 1.04 C ATOM 205 CD ARG A 13 -8.211 6.344 -3.873 1.00 1.28 C ATOM 206 NE ARG A 13 -7.941 7.781 -3.891 1.00 1.98 N ATOM 207 CZ ARG A 13 -7.925 8.522 -4.999 1.00 2.53 C ATOM 208 NH1 ARG A 13 -8.124 7.961 -6.185 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -7.691 9.826 -4.921 1.00 3.50 N ATOM 0 H ARG A 13 -5.101 3.945 -4.002 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.295 3.434 -1.355 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -7.593 3.819 -4.085 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -8.401 3.835 -2.530 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -7.426 5.928 -1.919 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -6.235 5.842 -3.202 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -8.118 5.945 -4.883 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -9.240 6.172 -3.556 1.00 1.28 H new ATOM 0 HE ARG A 13 -7.754 8.244 -3.002 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -8.291 6.957 -6.253 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -8.110 8.534 -7.029 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -7.524 10.261 -4.014 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -7.679 10.394 -5.768 1.00 3.50 H new ATOM 223 N PHE A 14 -7.152 1.106 -1.743 1.00 0.14 N ATOM 224 CA PHE A 14 -7.429 -0.320 -1.878 1.00 0.12 C ATOM 225 C PHE A 14 -8.793 -0.661 -1.296 1.00 0.13 C ATOM 226 O PHE A 14 -9.328 0.068 -0.460 1.00 0.20 O ATOM 227 CB PHE A 14 -6.355 -1.144 -1.162 1.00 0.15 C ATOM 228 CG PHE A 14 -4.967 -0.838 -1.621 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.155 0.000 -0.882 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.475 -1.397 -2.784 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.872 0.277 -1.295 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.192 -1.122 -3.202 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.408 -0.257 -2.483 1.00 0.22 C ATOM 0 H PHE A 14 -7.459 1.510 -0.858 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.423 -0.563 -2.941 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.423 -0.962 -0.089 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.556 -2.204 -1.319 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.531 0.442 0.029 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.101 -2.054 -3.370 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.232 0.907 -0.695 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.804 -1.587 -4.096 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.426 0.008 -2.845 1.00 0.22 H new ATOM 243 N THR A 15 -9.356 -1.770 -1.748 1.00 0.15 N ATOM 244 CA THR A 15 -10.607 -2.265 -1.205 1.00 0.16 C ATOM 245 C THR A 15 -10.371 -3.570 -0.444 1.00 0.15 C ATOM 246 O THR A 15 -11.296 -4.156 0.120 1.00 0.24 O ATOM 247 CB THR A 15 -11.665 -2.474 -2.314 1.00 0.30 C ATOM 248 OG1 THR A 15 -12.917 -2.893 -1.745 1.00 1.39 O ATOM 249 CG2 THR A 15 -11.197 -3.503 -3.332 1.00 1.29 C ATOM 0 H THR A 15 -8.963 -2.345 -2.493 1.00 0.15 H new ATOM 0 HA THR A 15 -10.993 -1.514 -0.516 1.00 0.16 H new ATOM 0 HB THR A 15 -11.803 -1.520 -2.822 1.00 0.30 H new ATOM 0 HG1 THR A 15 -12.756 -3.318 -0.877 1.00 1.39 H new ATOM 0 HG21 THR A 15 -11.961 -3.629 -4.099 1.00 1.29 H new ATOM 0 HG22 THR A 15 -10.271 -3.162 -3.795 1.00 1.29 H new ATOM 0 HG23 THR A 15 -11.024 -4.456 -2.833 1.00 1.29 H new ATOM 257 N ARG A 16 -9.120 -4.018 -0.436 1.00 0.17 N ATOM 258 CA ARG A 16 -8.735 -5.216 0.298 1.00 0.27 C ATOM 259 C ARG A 16 -7.539 -4.925 1.200 1.00 0.21 C ATOM 260 O ARG A 16 -6.559 -4.301 0.780 1.00 0.21 O ATOM 261 CB ARG A 16 -8.394 -6.356 -0.667 1.00 0.45 C ATOM 262 CG ARG A 16 -9.564 -6.801 -1.526 1.00 0.85 C ATOM 263 CD ARG A 16 -9.208 -8.003 -2.388 1.00 0.79 C ATOM 264 NE ARG A 16 -8.115 -7.717 -3.317 1.00 1.28 N ATOM 265 CZ ARG A 16 -7.570 -8.625 -4.126 1.00 1.66 C ATOM 266 NH1 ARG A 16 -8.015 -9.874 -4.128 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -6.572 -8.287 -4.933 1.00 2.76 N ATOM 0 H ARG A 16 -8.352 -3.566 -0.933 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.579 -5.522 0.916 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -7.578 -6.038 -1.317 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -8.031 -7.209 -0.094 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -10.410 -7.051 -0.886 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -9.880 -5.976 -2.165 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -8.927 -8.837 -1.745 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -10.087 -8.317 -2.951 1.00 0.79 H new ATOM 0 HE ARG A 16 -7.748 -6.766 -3.347 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -8.779 -10.144 -3.508 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -7.594 -10.564 -4.749 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -6.220 -7.330 -4.935 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -6.157 -8.985 -5.551 1.00 2.76 H new ATOM 281 N SER A 17 -7.633 -5.385 2.441 1.00 0.26 N ATOM 282 CA SER A 17 -6.606 -5.148 3.443 1.00 0.28 C ATOM 283 C SER A 17 -5.336 -5.916 3.111 1.00 0.23 C ATOM 284 O SER A 17 -4.231 -5.428 3.336 1.00 0.21 O ATOM 285 CB SER A 17 -7.129 -5.553 4.819 1.00 0.40 C ATOM 286 OG SER A 17 -7.745 -6.829 4.764 1.00 1.27 O ATOM 0 H SER A 17 -8.424 -5.933 2.780 1.00 0.26 H new ATOM 0 HA SER A 17 -6.363 -4.086 3.450 1.00 0.28 H new ATOM 0 HB2 SER A 17 -6.308 -5.571 5.535 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.846 -4.812 5.174 1.00 0.40 H new ATOM 0 HG SER A 17 -8.073 -7.073 5.655 1.00 1.27 H new ATOM 292 N ASP A 18 -5.502 -7.116 2.566 1.00 0.25 N ATOM 293 CA ASP A 18 -4.367 -7.929 2.149 1.00 0.22 C ATOM 294 C ASP A 18 -3.641 -7.257 0.995 1.00 0.17 C ATOM 295 O ASP A 18 -2.414 -7.312 0.895 1.00 0.16 O ATOM 296 CB ASP A 18 -4.827 -9.327 1.736 1.00 0.29 C ATOM 297 CG ASP A 18 -3.693 -10.168 1.188 1.00 1.32 C ATOM 298 OD1 ASP A 18 -3.593 -10.307 -0.047 1.00 2.08 O ATOM 299 OD2 ASP A 18 -2.889 -10.687 1.993 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.412 -7.547 2.403 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.683 -8.026 2.992 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.267 -9.831 2.597 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -5.610 -9.241 0.982 1.00 0.29 H new ATOM 304 N GLU A 19 -4.414 -6.609 0.135 1.00 0.17 N ATOM 305 CA GLU A 19 -3.864 -5.869 -0.988 1.00 0.17 C ATOM 306 C GLU A 19 -3.004 -4.727 -0.471 1.00 0.12 C ATOM 307 O GLU A 19 -1.882 -4.516 -0.936 1.00 0.14 O ATOM 308 CB GLU A 19 -4.989 -5.318 -1.862 1.00 0.26 C ATOM 309 CG GLU A 19 -4.516 -4.771 -3.192 1.00 0.35 C ATOM 310 CD GLU A 19 -4.170 -5.859 -4.183 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.997 -6.126 -5.078 1.00 1.02 O ATOM 312 OE2 GLU A 19 -3.077 -6.453 -4.075 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.432 -6.582 0.196 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.252 -6.540 -1.590 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.717 -6.109 -2.043 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.506 -4.528 -1.318 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -5.293 -4.134 -3.615 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.641 -4.141 -3.030 1.00 0.35 H new ATOM 319 N LEU A 20 -3.540 -4.005 0.508 1.00 0.12 N ATOM 320 CA LEU A 20 -2.812 -2.926 1.156 1.00 0.13 C ATOM 321 C LEU A 20 -1.551 -3.450 1.839 1.00 0.13 C ATOM 322 O LEU A 20 -0.493 -2.843 1.734 1.00 0.16 O ATOM 323 CB LEU A 20 -3.708 -2.213 2.171 1.00 0.16 C ATOM 324 CG LEU A 20 -2.991 -1.210 3.075 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.361 -0.095 2.254 1.00 0.23 C ATOM 326 CD2 LEU A 20 -3.952 -0.635 4.097 1.00 0.26 C ATOM 0 H LEU A 20 -4.482 -4.151 0.870 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.512 -2.212 0.389 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.499 -1.692 1.632 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.190 -2.963 2.797 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.196 -1.737 3.603 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.857 0.606 2.919 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.637 -0.520 1.558 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.137 0.429 1.696 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.425 0.077 4.732 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.769 -0.128 3.583 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.354 -1.440 4.711 1.00 0.26 H new ATOM 338 N GLN A 21 -1.666 -4.575 2.537 1.00 0.14 N ATOM 339 CA GLN A 21 -0.517 -5.179 3.211 1.00 0.18 C ATOM 340 C GLN A 21 0.583 -5.513 2.213 1.00 0.13 C ATOM 341 O GLN A 21 1.748 -5.158 2.413 1.00 0.14 O ATOM 342 CB GLN A 21 -0.925 -6.444 3.966 1.00 0.26 C ATOM 343 CG GLN A 21 -1.794 -6.185 5.184 1.00 1.03 C ATOM 344 CD GLN A 21 -2.172 -7.465 5.900 1.00 1.68 C ATOM 345 OE1 GLN A 21 -2.287 -8.525 5.284 1.00 2.43 O ATOM 346 NE2 GLN A 21 -2.361 -7.376 7.205 1.00 2.23 N ATOM 0 H GLN A 21 -2.540 -5.088 2.652 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.138 -4.450 3.927 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.461 -7.104 3.284 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -0.025 -6.973 4.281 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -1.264 -5.528 5.873 1.00 1.03 H new ATOM 0 HG3 GLN A 21 -2.699 -5.661 4.877 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -2.255 -6.477 7.676 1.00 2.23 H new ATOM 0 HE22 GLN A 21 -2.613 -8.206 7.742 1.00 2.23 H new ATOM 355 N ARG A 22 0.204 -6.189 1.134 1.00 0.13 N ATOM 356 CA ARG A 22 1.145 -6.520 0.075 1.00 0.15 C ATOM 357 C ARG A 22 1.790 -5.251 -0.455 1.00 0.13 C ATOM 358 O ARG A 22 3.012 -5.164 -0.573 1.00 0.17 O ATOM 359 CB ARG A 22 0.435 -7.266 -1.057 1.00 0.25 C ATOM 360 CG ARG A 22 1.310 -7.491 -2.281 1.00 1.01 C ATOM 361 CD ARG A 22 0.572 -8.255 -3.367 1.00 1.50 C ATOM 362 NE ARG A 22 1.389 -8.421 -4.569 1.00 2.22 N ATOM 363 CZ ARG A 22 1.096 -9.261 -5.563 1.00 3.08 C ATOM 364 NH1 ARG A 22 0.005 -10.020 -5.498 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 1.896 -9.342 -6.619 1.00 3.93 N ATOM 0 H ARG A 22 -0.748 -6.517 0.971 1.00 0.13 H new ATOM 0 HA ARG A 22 1.920 -7.170 0.482 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.090 -8.231 -0.685 1.00 0.25 H new ATOM 0 HB3 ARG A 22 -0.451 -6.703 -1.352 1.00 0.25 H new ATOM 0 HG2 ARG A 22 1.641 -6.529 -2.673 1.00 1.01 H new ATOM 0 HG3 ARG A 22 2.205 -8.042 -1.992 1.00 1.01 H new ATOM 0 HD2 ARG A 22 0.281 -9.235 -2.988 1.00 1.50 H new ATOM 0 HD3 ARG A 22 -0.346 -7.726 -3.622 1.00 1.50 H new ATOM 0 HE ARG A 22 2.236 -7.859 -4.652 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -0.610 -9.960 -4.686 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -0.216 -10.661 -6.260 1.00 3.46 H new ATOM 0 HH21 ARG A 22 2.734 -8.762 -6.670 1.00 3.93 H new ATOM 0 HH22 ARG A 22 1.673 -9.984 -7.380 1.00 3.93 H new ATOM 379 N HIS A 23 0.959 -4.258 -0.729 1.00 0.13 N ATOM 380 CA HIS A 23 1.430 -2.984 -1.240 1.00 0.16 C ATOM 381 C HIS A 23 2.415 -2.330 -0.270 1.00 0.19 C ATOM 382 O HIS A 23 3.439 -1.796 -0.687 1.00 0.25 O ATOM 383 CB HIS A 23 0.246 -2.052 -1.517 1.00 0.15 C ATOM 384 CG HIS A 23 0.670 -0.659 -1.841 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.900 -0.184 -3.128 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.987 0.352 -1.001 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.363 1.075 -3.018 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.422 1.409 -1.753 1.00 0.19 N ATOM 0 H HIS A 23 -0.052 -4.313 -0.604 1.00 0.13 H new ATOM 0 HA HIS A 23 1.957 -3.168 -2.176 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.338 -2.451 -2.346 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.408 -2.034 -0.645 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.746 -0.696 -3.996 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.910 0.329 0.076 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.643 1.711 -3.845 1.00 0.18 H new ATOM 396 N LYS A 24 2.109 -2.370 1.022 1.00 0.19 N ATOM 397 CA LYS A 24 2.998 -1.797 2.027 1.00 0.25 C ATOM 398 C LYS A 24 4.359 -2.473 1.978 1.00 0.23 C ATOM 399 O LYS A 24 5.392 -1.827 2.176 1.00 0.28 O ATOM 400 CB LYS A 24 2.409 -1.924 3.430 1.00 0.32 C ATOM 401 CG LYS A 24 1.160 -1.084 3.650 1.00 0.37 C ATOM 402 CD LYS A 24 0.780 -1.009 5.121 1.00 0.54 C ATOM 403 CE LYS A 24 0.452 -2.379 5.700 1.00 1.15 C ATOM 404 NZ LYS A 24 0.118 -2.300 7.147 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.258 -2.790 1.397 1.00 0.19 H new ATOM 0 HA LYS A 24 3.113 -0.737 1.799 1.00 0.25 H new ATOM 0 HB2 LYS A 24 2.170 -2.970 3.620 1.00 0.32 H new ATOM 0 HB3 LYS A 24 3.165 -1.632 4.159 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.327 -0.078 3.266 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.332 -1.508 3.082 1.00 0.37 H new ATOM 0 HD2 LYS A 24 1.601 -0.565 5.685 1.00 0.54 H new ATOM 0 HD3 LYS A 24 -0.081 -0.351 5.239 1.00 0.54 H new ATOM 0 HE2 LYS A 24 -0.387 -2.812 5.156 1.00 1.15 H new ATOM 0 HE3 LYS A 24 1.302 -3.047 5.559 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 -0.099 -3.252 7.506 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 0.928 -1.910 7.669 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 -0.709 -1.683 7.279 1.00 1.57 H new ATOM 418 N ARG A 25 4.357 -3.767 1.667 1.00 0.20 N ATOM 419 CA ARG A 25 5.591 -4.534 1.573 1.00 0.22 C ATOM 420 C ARG A 25 6.420 -4.094 0.367 1.00 0.32 C ATOM 421 O ARG A 25 7.538 -4.560 0.163 1.00 0.47 O ATOM 422 CB ARG A 25 5.285 -6.028 1.501 1.00 0.21 C ATOM 423 CG ARG A 25 4.654 -6.564 2.773 1.00 0.26 C ATOM 424 CD ARG A 25 4.272 -8.028 2.643 1.00 0.77 C ATOM 425 NE ARG A 25 5.431 -8.894 2.435 1.00 1.30 N ATOM 426 CZ ARG A 25 5.436 -10.200 2.705 1.00 1.94 C ATOM 427 NH1 ARG A 25 4.348 -10.785 3.191 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 6.524 -10.923 2.485 1.00 2.76 N ATOM 0 H ARG A 25 3.512 -4.305 1.476 1.00 0.20 H new ATOM 0 HA ARG A 25 6.179 -4.343 2.471 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.615 -6.216 0.662 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.207 -6.573 1.301 1.00 0.21 H new ATOM 0 HG2 ARG A 25 5.351 -6.443 3.603 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.767 -5.977 3.013 1.00 0.26 H new ATOM 0 HD2 ARG A 25 3.744 -8.343 3.543 1.00 0.77 H new ATOM 0 HD3 ARG A 25 3.580 -8.147 1.809 1.00 0.77 H new ATOM 0 HE ARG A 25 6.284 -8.476 2.063 1.00 1.30 H new ATOM 0 HH11 ARG A 25 3.505 -10.235 3.359 1.00 2.22 H new ATOM 0 HH12 ARG A 25 4.355 -11.784 3.397 1.00 2.22 H new ATOM 0 HH21 ARG A 25 7.362 -10.481 2.108 1.00 2.76 H new ATOM 0 HH22 ARG A 25 6.523 -11.922 2.693 1.00 2.76 H new ATOM 442 N THR A 26 5.858 -3.203 -0.437 1.00 0.31 N ATOM 443 CA THR A 26 6.592 -2.584 -1.524 1.00 0.41 C ATOM 444 C THR A 26 7.476 -1.457 -0.982 1.00 0.48 C ATOM 445 O THR A 26 8.606 -1.265 -1.435 1.00 0.63 O ATOM 446 CB THR A 26 5.630 -2.030 -2.598 1.00 0.41 C ATOM 447 OG1 THR A 26 4.787 -3.085 -3.083 1.00 1.27 O ATOM 448 CG2 THR A 26 6.391 -1.410 -3.761 1.00 1.04 C ATOM 0 H THR A 26 4.890 -2.893 -0.354 1.00 0.31 H new ATOM 0 HA THR A 26 7.220 -3.344 -1.989 1.00 0.41 H new ATOM 0 HB THR A 26 5.023 -1.251 -2.136 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.177 -2.730 -3.763 1.00 1.27 H new ATOM 0 HG21 THR A 26 5.683 -1.030 -4.498 1.00 1.04 H new ATOM 0 HG22 THR A 26 7.009 -0.590 -3.396 1.00 1.04 H new ATOM 0 HG23 THR A 26 7.027 -2.165 -4.224 1.00 1.04 H new ATOM 456 N HIS A 27 6.968 -0.734 0.015 1.00 0.44 N ATOM 457 CA HIS A 27 7.722 0.359 0.618 1.00 0.56 C ATOM 458 C HIS A 27 8.705 -0.187 1.645 1.00 0.67 C ATOM 459 O HIS A 27 9.888 0.156 1.637 1.00 0.83 O ATOM 460 CB HIS A 27 6.803 1.372 1.315 1.00 0.55 C ATOM 461 CG HIS A 27 5.825 2.081 0.430 1.00 0.44 C ATOM 462 ND1 HIS A 27 6.160 3.085 -0.477 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.476 1.962 0.372 1.00 0.39 C ATOM 464 CE1 HIS A 27 5.018 3.534 -1.034 1.00 0.30 C ATOM 465 NE2 HIS A 27 4.002 2.877 -0.542 1.00 0.29 N ATOM 0 H HIS A 27 6.044 -0.885 0.419 1.00 0.44 H new ATOM 0 HA HIS A 27 8.253 0.865 -0.189 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.247 0.853 2.096 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.425 2.119 1.809 1.00 0.55 H new ATOM 0 HD1 HIS A 27 7.101 3.420 -0.682 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.876 1.269 0.944 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.953 4.318 -1.774 1.00 0.30 H new