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 144:sc= 1.52 USER MOD Set 1.2: A 10 CYS SG : rot -107:sc= 0.208 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.52 K(o=0.45,f=-0.71!) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.239 K(o=0.45,f=-0.63) USER MOD Single : A 6 THR OG1 : rot 11:sc= 0.707 USER MOD Single : A 8 SER OG : rot 180:sc= 0 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 -34:sc= 0.581 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0408 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.22) 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 -11.752 2.250 1.824 1.00 0.46 N ATOM 28 CA PRO A 2 -11.714 1.252 2.892 1.00 0.34 C ATOM 29 C PRO A 2 -10.295 1.081 3.420 1.00 0.26 C ATOM 30 O PRO A 2 -10.060 1.083 4.627 1.00 0.36 O ATOM 31 CB PRO A 2 -12.204 -0.038 2.215 1.00 0.51 C ATOM 32 CG PRO A 2 -12.834 0.405 0.938 1.00 0.64 C ATOM 33 CD PRO A 2 -12.107 1.653 0.531 1.00 0.62 C ATOM 0 HA PRO A 2 -12.325 1.532 3.750 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.377 -0.724 2.029 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -12.920 -0.566 2.845 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.747 -0.365 0.172 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -13.898 0.600 1.074 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.225 1.431 -0.069 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -12.738 2.315 -0.062 1.00 0.62 H new ATOM 41 N PHE A 3 -9.353 0.959 2.498 1.00 0.17 N ATOM 42 CA PHE A 3 -7.948 0.818 2.843 1.00 0.16 C ATOM 43 C PHE A 3 -7.132 1.875 2.112 1.00 0.18 C ATOM 44 O PHE A 3 -7.523 2.325 1.036 1.00 0.22 O ATOM 45 CB PHE A 3 -7.461 -0.585 2.469 1.00 0.16 C ATOM 46 CG PHE A 3 -8.235 -1.682 3.143 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.265 -2.326 2.480 1.00 0.20 C ATOM 48 CD2 PHE A 3 -7.940 -2.059 4.442 1.00 0.27 C ATOM 49 CE1 PHE A 3 -9.987 -3.326 3.097 1.00 0.27 C ATOM 50 CE2 PHE A 3 -8.656 -3.060 5.066 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.683 -3.694 4.391 1.00 0.33 C ATOM 0 H PHE A 3 -9.540 0.955 1.495 1.00 0.17 H new ATOM 0 HA PHE A 3 -7.822 0.957 3.917 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.532 -0.711 1.389 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.407 -0.679 2.732 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.507 -2.042 1.466 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.140 -1.564 4.973 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.789 -3.820 2.568 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.415 -3.348 6.079 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.247 -4.477 4.877 1.00 0.33 H new ATOM 80 N CYS A 5 -2.723 3.262 1.960 1.00 0.30 N ATOM 81 CA CYS A 5 -1.367 3.141 2.487 1.00 0.37 C ATOM 82 C CYS A 5 -0.932 4.430 3.170 1.00 0.50 C ATOM 83 O CYS A 5 -0.031 4.426 4.010 1.00 1.46 O ATOM 84 CB CYS A 5 -0.381 2.765 1.375 1.00 0.41 C ATOM 85 SG CYS A 5 0.113 4.126 0.289 1.00 0.53 S ATOM 0 HA CYS A 5 -1.367 2.344 3.230 1.00 0.37 H new ATOM 0 HB2 CYS A 5 0.514 2.343 1.833 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -0.828 1.979 0.766 1.00 0.41 H new ATOM 0 HG CYS A 5 1.359 3.978 -0.053 1.00 0.53 H new ATOM 90 N THR A 6 -1.589 5.528 2.784 1.00 0.57 N ATOM 91 CA THR A 6 -1.391 6.856 3.377 1.00 0.58 C ATOM 92 C THR A 6 0.075 7.295 3.386 1.00 0.51 C ATOM 93 O THR A 6 0.455 8.192 4.137 1.00 0.63 O ATOM 94 CB THR A 6 -1.970 6.939 4.814 1.00 0.71 C ATOM 95 OG1 THR A 6 -1.344 5.978 5.678 1.00 1.08 O ATOM 96 CG2 THR A 6 -3.470 6.692 4.797 1.00 0.85 C ATOM 0 H THR A 6 -2.285 5.520 2.038 1.00 0.57 H new ATOM 0 HA THR A 6 -1.939 7.544 2.733 1.00 0.58 H new ATOM 0 HB THR A 6 -1.769 7.941 5.194 1.00 0.71 H new ATOM 0 HG1 THR A 6 -0.565 5.591 5.227 1.00 1.08 H new ATOM 0 HG21 THR A 6 -3.860 6.754 5.813 1.00 0.85 H new ATOM 0 HG22 THR A 6 -3.956 7.444 4.175 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.671 5.701 4.391 1.00 0.85 H new ATOM 104 N TRP A 7 0.890 6.675 2.544 1.00 0.39 N ATOM 105 CA TRP A 7 2.299 7.018 2.470 1.00 0.32 C ATOM 106 C TRP A 7 2.483 8.268 1.623 1.00 0.26 C ATOM 107 O TRP A 7 1.839 8.419 0.581 1.00 0.25 O ATOM 108 CB TRP A 7 3.097 5.862 1.877 1.00 0.27 C ATOM 109 CG TRP A 7 4.566 5.961 2.147 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.496 6.639 1.414 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.273 5.352 3.230 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.740 6.491 1.979 1.00 0.43 N ATOM 113 CE2 TRP A 7 6.628 5.704 3.095 1.00 0.47 C ATOM 114 CE3 TRP A 7 4.890 4.544 4.301 1.00 0.54 C ATOM 115 CZ2 TRP A 7 7.601 5.274 3.992 1.00 0.60 C ATOM 116 CZ3 TRP A 7 5.856 4.117 5.191 1.00 0.67 C ATOM 117 CH2 TRP A 7 7.197 4.484 5.032 1.00 0.69 C ATOM 0 H TRP A 7 0.599 5.935 1.906 1.00 0.39 H new ATOM 0 HA TRP A 7 2.666 7.212 3.478 1.00 0.32 H new ATOM 0 HB2 TRP A 7 2.722 4.923 2.284 1.00 0.27 H new ATOM 0 HB3 TRP A 7 2.933 5.831 0.800 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.285 7.208 0.521 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.605 6.900 1.625 1.00 0.43 H new ATOM 0 HE3 TRP A 7 3.857 4.258 4.432 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 8.637 5.554 3.871 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 5.572 3.490 6.023 1.00 0.67 H new ATOM 0 HH2 TRP A 7 7.928 4.136 5.746 1.00 0.69 H new ATOM 128 N SER A 8 3.361 9.151 2.080 1.00 0.31 N ATOM 129 CA SER A 8 3.609 10.417 1.414 1.00 0.32 C ATOM 130 C SER A 8 4.032 10.216 -0.039 1.00 0.24 C ATOM 131 O SER A 8 4.938 9.432 -0.331 1.00 0.25 O ATOM 132 CB SER A 8 4.685 11.189 2.172 1.00 0.44 C ATOM 133 OG SER A 8 4.344 11.315 3.543 1.00 1.21 O ATOM 0 H SER A 8 3.919 9.008 2.922 1.00 0.31 H new ATOM 0 HA SER A 8 2.680 10.987 1.410 1.00 0.32 H new ATOM 0 HB2 SER A 8 5.642 10.676 2.076 1.00 0.44 H new ATOM 0 HB3 SER A 8 4.808 12.178 1.731 1.00 0.44 H new ATOM 0 HG SER A 8 5.048 11.811 4.011 1.00 1.21 H new ATOM 139 N TYR A 9 3.350 10.928 -0.937 1.00 0.28 N ATOM 140 CA TYR A 9 3.633 10.888 -2.370 1.00 0.33 C ATOM 141 C TYR A 9 3.272 9.537 -2.977 1.00 0.32 C ATOM 142 O TYR A 9 3.812 9.137 -4.011 1.00 0.58 O ATOM 143 CB TYR A 9 5.092 11.250 -2.646 1.00 0.40 C ATOM 144 CG TYR A 9 5.400 12.696 -2.338 1.00 0.89 C ATOM 145 CD1 TYR A 9 5.901 13.078 -1.100 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.167 13.682 -3.285 1.00 1.03 C ATOM 147 CE1 TYR A 9 6.160 14.406 -0.816 1.00 2.14 C ATOM 148 CE2 TYR A 9 5.428 15.007 -3.011 1.00 1.69 C ATOM 149 CZ TYR A 9 5.923 15.366 -1.776 1.00 2.23 C ATOM 150 OH TYR A 9 6.172 16.693 -1.498 1.00 2.92 O ATOM 0 H TYR A 9 2.582 11.551 -0.688 1.00 0.28 H new ATOM 0 HA TYR A 9 3.003 11.635 -2.853 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.741 10.609 -2.049 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.321 11.049 -3.693 1.00 0.40 H new ATOM 0 HD1 TYR A 9 6.091 12.326 -0.348 1.00 1.47 H new ATOM 0 HD2 TYR A 9 4.775 13.407 -4.253 1.00 1.03 H new ATOM 0 HE1 TYR A 9 6.546 14.689 0.152 1.00 2.14 H new ATOM 0 HE2 TYR A 9 5.245 15.762 -3.762 1.00 1.69 H new ATOM 0 HH TYR A 9 5.953 17.238 -2.282 1.00 2.92 H new ATOM 160 N CYS A 10 2.360 8.840 -2.320 1.00 0.23 N ATOM 161 CA CYS A 10 1.787 7.621 -2.853 1.00 0.21 C ATOM 162 C CYS A 10 0.288 7.604 -2.560 1.00 0.16 C ATOM 163 O CYS A 10 -0.527 7.720 -3.477 1.00 0.21 O ATOM 164 CB CYS A 10 2.475 6.401 -2.246 1.00 0.27 C ATOM 165 SG CYS A 10 1.926 4.813 -2.918 1.00 0.27 S ATOM 0 H CYS A 10 1.998 9.105 -1.404 1.00 0.23 H new ATOM 0 HA CYS A 10 1.939 7.586 -3.932 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.550 6.493 -2.399 1.00 0.27 H new ATOM 0 HB3 CYS A 10 2.305 6.403 -1.169 1.00 0.27 H new ATOM 0 HG CYS A 10 1.199 4.196 -2.035 1.00 0.27 H new ATOM 170 N GLY A 11 -0.056 7.496 -1.272 1.00 0.18 N ATOM 171 CA GLY A 11 -1.447 7.526 -0.837 1.00 0.24 C ATOM 172 C GLY A 11 -2.365 6.662 -1.676 1.00 0.24 C ATOM 173 O GLY A 11 -3.405 7.126 -2.139 1.00 0.34 O ATOM 0 H GLY A 11 0.617 7.387 -0.513 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -1.501 7.197 0.201 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -1.805 8.555 -0.865 1.00 0.24 H new ATOM 177 N LYS A 12 -1.990 5.407 -1.873 1.00 0.19 N ATOM 178 CA LYS A 12 -2.774 4.518 -2.714 1.00 0.20 C ATOM 179 C LYS A 12 -3.856 3.839 -1.887 1.00 0.21 C ATOM 180 O LYS A 12 -3.594 3.362 -0.779 1.00 0.25 O ATOM 181 CB LYS A 12 -1.870 3.485 -3.395 1.00 0.18 C ATOM 182 CG LYS A 12 -2.556 2.729 -4.522 1.00 0.22 C ATOM 183 CD LYS A 12 -1.561 1.941 -5.359 1.00 0.29 C ATOM 184 CE LYS A 12 -2.245 1.250 -6.529 1.00 0.65 C ATOM 185 NZ LYS A 12 -1.286 0.463 -7.352 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.155 4.985 -1.466 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.257 5.105 -3.496 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -0.988 3.990 -3.790 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.521 2.771 -2.649 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -3.299 2.049 -4.105 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -3.091 3.433 -5.160 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.786 2.611 -5.732 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -1.066 1.198 -4.734 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -3.027 0.590 -6.153 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -2.733 1.997 -7.156 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -1.794 0.009 -8.138 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -0.554 1.096 -7.733 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -0.839 -0.267 -6.761 1.00 1.58 H new ATOM 199 N ARG A 13 -5.069 3.825 -2.418 1.00 0.23 N ATOM 200 CA ARG A 13 -6.211 3.265 -1.707 1.00 0.24 C ATOM 201 C ARG A 13 -6.528 1.865 -2.224 1.00 0.17 C ATOM 202 O ARG A 13 -6.215 1.531 -3.368 1.00 0.20 O ATOM 203 CB ARG A 13 -7.434 4.178 -1.860 1.00 0.36 C ATOM 204 CG ARG A 13 -8.074 4.122 -3.239 1.00 1.04 C ATOM 205 CD ARG A 13 -9.167 5.166 -3.396 1.00 1.28 C ATOM 206 NE ARG A 13 -8.622 6.521 -3.457 1.00 1.98 N ATOM 207 CZ ARG A 13 -9.356 7.609 -3.677 1.00 2.53 C ATOM 208 NH1 ARG A 13 -10.673 7.514 -3.801 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -8.771 8.796 -3.763 1.00 3.50 N ATOM 0 H ARG A 13 -5.290 4.196 -3.342 1.00 0.23 H new ATOM 0 HA ARG A 13 -5.958 3.194 -0.649 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -8.178 3.901 -1.113 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -7.137 5.205 -1.649 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -7.310 4.278 -4.001 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -8.493 3.129 -3.406 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -9.736 4.962 -4.303 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -9.863 5.092 -2.560 1.00 1.28 H new ATOM 0 HE ARG A 13 -7.618 6.640 -3.323 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -11.128 6.604 -3.728 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -11.231 8.351 -3.970 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -7.759 8.875 -3.661 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -9.333 9.630 -3.932 1.00 3.50 H new ATOM 223 N PHE A 14 -7.136 1.051 -1.373 1.00 0.14 N ATOM 224 CA PHE A 14 -7.485 -0.316 -1.723 1.00 0.12 C ATOM 225 C PHE A 14 -8.834 -0.680 -1.128 1.00 0.13 C ATOM 226 O PHE A 14 -9.309 -0.030 -0.195 1.00 0.20 O ATOM 227 CB PHE A 14 -6.417 -1.289 -1.215 1.00 0.15 C ATOM 228 CG PHE A 14 -5.050 -0.991 -1.741 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.151 -0.260 -0.986 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.671 -1.428 -2.997 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.897 0.027 -1.475 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.417 -1.146 -3.490 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.530 -0.416 -2.728 1.00 0.22 C ATOM 0 H PHE A 14 -7.400 1.319 -0.425 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.540 -0.390 -2.809 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.395 -1.257 -0.126 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.695 -2.304 -1.499 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.435 0.089 -0.004 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.366 -1.996 -3.597 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.201 0.598 -0.878 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -3.129 -1.496 -4.470 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.546 -0.191 -3.113 1.00 0.22 H new ATOM 243 N THR A 15 -9.444 -1.718 -1.669 1.00 0.15 N ATOM 244 CA THR A 15 -10.729 -2.183 -1.184 1.00 0.16 C ATOM 245 C THR A 15 -10.581 -3.565 -0.546 1.00 0.15 C ATOM 246 O THR A 15 -11.557 -4.173 -0.105 1.00 0.24 O ATOM 247 CB THR A 15 -11.771 -2.225 -2.325 1.00 0.30 C ATOM 248 OG1 THR A 15 -13.056 -2.603 -1.818 1.00 1.39 O ATOM 249 CG2 THR A 15 -11.345 -3.195 -3.417 1.00 1.29 C ATOM 0 H THR A 15 -9.067 -2.257 -2.449 1.00 0.15 H new ATOM 0 HA THR A 15 -11.084 -1.481 -0.430 1.00 0.16 H new ATOM 0 HB THR A 15 -11.836 -1.225 -2.753 1.00 0.30 H new ATOM 0 HG1 THR A 15 -12.943 -3.235 -1.078 1.00 1.39 H new ATOM 0 HG21 THR A 15 -12.095 -3.205 -4.207 1.00 1.29 H new ATOM 0 HG22 THR A 15 -10.387 -2.880 -3.830 1.00 1.29 H new ATOM 0 HG23 THR A 15 -11.247 -4.196 -2.997 1.00 1.29 H new ATOM 257 N ARG A 16 -9.345 -4.052 -0.499 1.00 0.17 N ATOM 258 CA ARG A 16 -9.046 -5.344 0.106 1.00 0.27 C ATOM 259 C ARG A 16 -7.746 -5.267 0.905 1.00 0.21 C ATOM 260 O ARG A 16 -6.742 -4.701 0.456 1.00 0.21 O ATOM 261 CB ARG A 16 -8.980 -6.439 -0.967 1.00 0.45 C ATOM 262 CG ARG A 16 -8.257 -6.012 -2.232 1.00 0.85 C ATOM 263 CD ARG A 16 -8.285 -7.095 -3.300 1.00 0.79 C ATOM 264 NE ARG A 16 -7.536 -8.290 -2.908 1.00 1.28 N ATOM 265 CZ ARG A 16 -7.458 -9.393 -3.649 1.00 1.66 C ATOM 266 NH1 ARG A 16 -8.127 -9.477 -4.791 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -6.711 -10.410 -3.251 1.00 2.76 N ATOM 0 H ARG A 16 -8.530 -3.567 -0.875 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.849 -5.604 0.796 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -8.480 -7.313 -0.551 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -9.994 -6.745 -1.224 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -8.718 -5.105 -2.624 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -7.222 -5.766 -1.992 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -9.319 -7.370 -3.506 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -7.870 -6.698 -4.226 1.00 0.79 H new ATOM 0 HE ARG A 16 -7.045 -8.277 -2.014 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -8.703 -8.695 -5.103 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -8.066 -10.323 -5.357 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -6.193 -10.350 -2.374 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -6.653 -11.254 -3.821 1.00 2.76 H new ATOM 281 N SER A 17 -7.792 -5.839 2.103 1.00 0.26 N ATOM 282 CA SER A 17 -6.734 -5.690 3.093 1.00 0.28 C ATOM 283 C SER A 17 -5.441 -6.371 2.670 1.00 0.23 C ATOM 284 O SER A 17 -4.356 -5.851 2.916 1.00 0.21 O ATOM 285 CB SER A 17 -7.218 -6.260 4.423 1.00 0.40 C ATOM 286 OG SER A 17 -7.903 -7.485 4.219 1.00 1.27 O ATOM 0 H SER A 17 -8.569 -6.422 2.415 1.00 0.26 H new ATOM 0 HA SER A 17 -6.511 -4.628 3.192 1.00 0.28 H new ATOM 0 HB2 SER A 17 -6.369 -6.418 5.088 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.878 -5.545 4.913 1.00 0.40 H new ATOM 0 HG SER A 17 -8.205 -7.838 5.082 1.00 1.27 H new ATOM 292 N ASP A 18 -5.561 -7.525 2.029 1.00 0.25 N ATOM 293 CA ASP A 18 -4.394 -8.284 1.592 1.00 0.22 C ATOM 294 C ASP A 18 -3.620 -7.508 0.537 1.00 0.17 C ATOM 295 O ASP A 18 -2.397 -7.625 0.437 1.00 0.16 O ATOM 296 CB ASP A 18 -4.810 -9.644 1.029 1.00 0.29 C ATOM 297 CG ASP A 18 -5.417 -9.542 -0.357 1.00 1.32 C ATOM 298 OD1 ASP A 18 -6.404 -8.796 -0.527 1.00 2.08 O ATOM 299 OD2 ASP A 18 -4.907 -10.204 -1.282 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.455 -7.958 1.799 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.753 -8.445 2.459 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.940 -10.299 0.993 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -5.530 -10.107 1.704 1.00 0.29 H new ATOM 304 N GLU A 19 -4.342 -6.719 -0.246 1.00 0.17 N ATOM 305 CA GLU A 19 -3.730 -5.901 -1.276 1.00 0.17 C ATOM 306 C GLU A 19 -2.984 -4.742 -0.636 1.00 0.12 C ATOM 307 O GLU A 19 -1.860 -4.429 -1.027 1.00 0.14 O ATOM 308 CB GLU A 19 -4.790 -5.382 -2.246 1.00 0.26 C ATOM 309 CG GLU A 19 -4.217 -4.777 -3.515 1.00 0.35 C ATOM 310 CD GLU A 19 -3.477 -5.790 -4.363 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.140 -6.569 -5.075 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.228 -5.808 -4.334 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.356 -6.630 -0.185 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.022 -6.511 -1.838 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.456 -6.202 -2.514 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.397 -4.632 -1.739 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -5.025 -4.340 -4.101 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.539 -3.965 -3.252 1.00 0.35 H new ATOM 319 N LEU A 20 -3.608 -4.115 0.358 1.00 0.12 N ATOM 320 CA LEU A 20 -2.950 -3.060 1.116 1.00 0.13 C ATOM 321 C LEU A 20 -1.722 -3.603 1.833 1.00 0.13 C ATOM 322 O LEU A 20 -0.658 -3.001 1.787 1.00 0.16 O ATOM 323 CB LEU A 20 -3.900 -2.433 2.137 1.00 0.16 C ATOM 324 CG LEU A 20 -3.215 -1.488 3.127 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.666 -0.270 2.409 1.00 0.23 C ATOM 326 CD2 LEU A 20 -4.169 -1.073 4.231 1.00 0.26 C ATOM 0 H LEU A 20 -4.562 -4.319 0.654 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.645 -2.290 0.407 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.677 -1.884 1.605 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.395 -3.229 2.693 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.383 -2.023 3.584 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -2.183 0.390 3.129 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.939 -0.586 1.661 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.482 0.262 1.920 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.657 -0.402 4.921 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -5.028 -0.561 3.797 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.508 -1.957 4.770 1.00 0.26 H new ATOM 338 N GLN A 21 -1.884 -4.742 2.494 1.00 0.14 N ATOM 339 CA GLN A 21 -0.786 -5.391 3.201 1.00 0.18 C ATOM 340 C GLN A 21 0.380 -5.639 2.249 1.00 0.13 C ATOM 341 O GLN A 21 1.523 -5.273 2.531 1.00 0.14 O ATOM 342 CB GLN A 21 -1.263 -6.715 3.802 1.00 0.26 C ATOM 343 CG GLN A 21 -0.195 -7.450 4.592 1.00 1.03 C ATOM 344 CD GLN A 21 -0.648 -8.824 5.036 1.00 1.68 C ATOM 345 OE1 GLN A 21 -0.457 -9.811 4.325 1.00 2.43 O ATOM 346 NE2 GLN A 21 -1.253 -8.900 6.208 1.00 2.23 N ATOM 0 H GLN A 21 -2.772 -5.239 2.556 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.449 -4.737 4.005 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -2.115 -6.521 4.454 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -1.617 -7.361 2.999 1.00 0.26 H new ATOM 0 HG2 GLN A 21 0.703 -7.546 3.981 1.00 1.03 H new ATOM 0 HG3 GLN A 21 0.076 -6.860 5.467 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -1.391 -8.058 6.766 1.00 2.23 H new ATOM 0 HE22 GLN A 21 -1.582 -9.801 6.555 1.00 2.23 H new ATOM 355 N ARG A 22 0.063 -6.242 1.112 1.00 0.13 N ATOM 356 CA ARG A 22 1.045 -6.495 0.069 1.00 0.15 C ATOM 357 C ARG A 22 1.699 -5.190 -0.380 1.00 0.13 C ATOM 358 O ARG A 22 2.918 -5.106 -0.514 1.00 0.17 O ATOM 359 CB ARG A 22 0.363 -7.184 -1.114 1.00 0.25 C ATOM 360 CG ARG A 22 1.260 -7.378 -2.319 1.00 1.01 C ATOM 361 CD ARG A 22 0.470 -7.882 -3.513 1.00 1.50 C ATOM 362 NE ARG A 22 1.285 -7.935 -4.720 1.00 2.22 N ATOM 363 CZ ARG A 22 0.818 -7.719 -5.946 1.00 3.08 C ATOM 364 NH1 ARG A 22 -0.464 -7.425 -6.136 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 1.644 -7.780 -6.982 1.00 3.93 N ATOM 0 H ARG A 22 -0.877 -6.568 0.888 1.00 0.13 H new ATOM 0 HA ARG A 22 1.825 -7.146 0.464 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.007 -8.157 -0.790 1.00 0.25 H new ATOM 0 HB3 ARG A 22 -0.505 -6.596 -1.412 1.00 0.25 H new ATOM 0 HG2 ARG A 22 1.744 -6.435 -2.571 1.00 1.01 H new ATOM 0 HG3 ARG A 22 2.051 -8.088 -2.077 1.00 1.01 H new ATOM 0 HD2 ARG A 22 0.078 -8.876 -3.296 1.00 1.50 H new ATOM 0 HD3 ARG A 22 -0.388 -7.231 -3.682 1.00 1.50 H new ATOM 0 HE ARG A 22 2.276 -8.152 -4.618 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -1.097 -7.364 -5.338 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -0.815 -7.261 -7.079 1.00 3.46 H new ATOM 0 HH21 ARG A 22 2.631 -7.992 -6.836 1.00 3.93 H new ATOM 0 HH22 ARG A 22 1.292 -7.615 -7.925 1.00 3.93 H new ATOM 379 N HIS A 23 0.878 -4.172 -0.579 1.00 0.13 N ATOM 380 CA HIS A 23 1.354 -2.873 -1.032 1.00 0.16 C ATOM 381 C HIS A 23 2.268 -2.229 0.009 1.00 0.19 C ATOM 382 O HIS A 23 3.310 -1.685 -0.333 1.00 0.25 O ATOM 383 CB HIS A 23 0.165 -1.962 -1.347 1.00 0.15 C ATOM 384 CG HIS A 23 0.556 -0.579 -1.755 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.727 -0.162 -3.071 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.833 0.493 -0.983 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.105 1.129 -3.047 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.174 1.538 -1.807 1.00 0.19 N ATOM 0 H HIS A 23 -0.130 -4.220 -0.433 1.00 0.13 H new ATOM 0 HA HIS A 23 1.938 -3.017 -1.941 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.425 -2.413 -2.145 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.478 -1.903 -0.469 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.590 -0.733 -3.905 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.793 0.524 0.096 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.318 1.733 -3.916 1.00 0.18 H new ATOM 396 N LYS A 24 1.885 -2.310 1.279 1.00 0.19 N ATOM 397 CA LYS A 24 2.688 -1.740 2.360 1.00 0.25 C ATOM 398 C LYS A 24 4.094 -2.320 2.355 1.00 0.23 C ATOM 399 O LYS A 24 5.052 -1.664 2.777 1.00 0.28 O ATOM 400 CB LYS A 24 2.040 -1.994 3.723 1.00 0.32 C ATOM 401 CG LYS A 24 0.745 -1.227 3.949 1.00 0.37 C ATOM 402 CD LYS A 24 0.272 -1.336 5.391 1.00 0.54 C ATOM 403 CE LYS A 24 -0.041 -2.773 5.778 1.00 1.15 C ATOM 404 NZ LYS A 24 -0.419 -2.893 7.210 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.025 -2.764 1.587 1.00 0.19 H new ATOM 0 HA LYS A 24 2.743 -0.665 2.190 1.00 0.25 H new ATOM 0 HB2 LYS A 24 1.840 -3.061 3.825 1.00 0.32 H new ATOM 0 HB3 LYS A 24 2.749 -1.726 4.506 1.00 0.32 H new ATOM 0 HG2 LYS A 24 0.894 -0.178 3.693 1.00 0.37 H new ATOM 0 HG3 LYS A 24 -0.027 -1.612 3.282 1.00 0.37 H new ATOM 0 HD2 LYS A 24 1.040 -0.940 6.056 1.00 0.54 H new ATOM 0 HD3 LYS A 24 -0.617 -0.721 5.529 1.00 0.54 H new ATOM 0 HE2 LYS A 24 -0.854 -3.147 5.156 1.00 1.15 H new ATOM 0 HE3 LYS A 24 0.828 -3.400 5.578 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 -0.624 -3.888 7.433 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 0.366 -2.560 7.805 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 -1.264 -2.315 7.396 1.00 1.57 H new ATOM 418 N ARG A 25 4.214 -3.541 1.844 1.00 0.20 N ATOM 419 CA ARG A 25 5.496 -4.225 1.776 1.00 0.22 C ATOM 420 C ARG A 25 6.485 -3.494 0.863 1.00 0.32 C ATOM 421 O ARG A 25 7.690 -3.747 0.921 1.00 0.47 O ATOM 422 CB ARG A 25 5.297 -5.662 1.294 1.00 0.21 C ATOM 423 CG ARG A 25 4.474 -6.507 2.249 1.00 0.26 C ATOM 424 CD ARG A 25 4.231 -7.902 1.697 1.00 0.77 C ATOM 425 NE ARG A 25 3.397 -8.703 2.593 1.00 1.30 N ATOM 426 CZ ARG A 25 3.018 -9.958 2.345 1.00 1.94 C ATOM 427 NH1 ARG A 25 3.395 -10.564 1.227 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 2.263 -10.606 3.223 1.00 2.76 N ATOM 0 H ARG A 25 3.432 -4.078 1.469 1.00 0.20 H new ATOM 0 HA ARG A 25 5.921 -4.234 2.780 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.808 -5.647 0.320 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.272 -6.129 1.154 1.00 0.21 H new ATOM 0 HG2 ARG A 25 4.989 -6.579 3.207 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.518 -6.018 2.437 1.00 0.26 H new ATOM 0 HD2 ARG A 25 3.750 -7.828 0.722 1.00 0.77 H new ATOM 0 HD3 ARG A 25 5.186 -8.404 1.544 1.00 0.77 H new ATOM 0 HE ARG A 25 3.085 -8.274 3.464 1.00 1.30 H new ATOM 0 HH11 ARG A 25 3.978 -10.070 0.551 1.00 2.22 H new ATOM 0 HH12 ARG A 25 3.102 -11.524 1.043 1.00 2.22 H new ATOM 0 HH21 ARG A 25 1.974 -10.145 4.085 1.00 2.76 H new ATOM 0 HH22 ARG A 25 1.972 -11.565 3.035 1.00 2.76 H new ATOM 442 N THR A 26 5.983 -2.591 0.027 1.00 0.31 N ATOM 443 CA THR A 26 6.850 -1.821 -0.853 1.00 0.41 C ATOM 444 C THR A 26 7.363 -0.567 -0.142 1.00 0.48 C ATOM 445 O THR A 26 8.378 0.008 -0.534 1.00 0.63 O ATOM 446 CB THR A 26 6.139 -1.428 -2.177 1.00 0.41 C ATOM 447 OG1 THR A 26 7.107 -1.121 -3.190 1.00 1.27 O ATOM 448 CG2 THR A 26 5.221 -0.226 -1.996 1.00 1.04 C ATOM 0 H THR A 26 4.989 -2.377 -0.059 1.00 0.31 H new ATOM 0 HA THR A 26 7.695 -2.461 -1.108 1.00 0.41 H new ATOM 0 HB THR A 26 5.535 -2.283 -2.479 1.00 0.41 H new ATOM 0 HG1 THR A 26 6.646 -0.876 -4.020 1.00 1.27 H new ATOM 0 HG21 THR A 26 4.744 0.014 -2.946 1.00 1.04 H new ATOM 0 HG22 THR A 26 4.456 -0.461 -1.256 1.00 1.04 H new ATOM 0 HG23 THR A 26 5.805 0.630 -1.656 1.00 1.04 H new ATOM 456 N HIS A 27 6.665 -0.154 0.915 1.00 0.44 N ATOM 457 CA HIS A 27 7.065 1.023 1.675 1.00 0.56 C ATOM 458 C HIS A 27 7.996 0.640 2.813 1.00 0.67 C ATOM 459 O HIS A 27 8.885 1.404 3.188 1.00 0.83 O ATOM 460 CB HIS A 27 5.844 1.773 2.215 1.00 0.55 C ATOM 461 CG HIS A 27 5.042 2.450 1.150 1.00 0.44 C ATOM 462 ND1 HIS A 27 5.568 3.370 0.250 1.00 0.39 N ATOM 463 CD2 HIS A 27 3.727 2.319 0.830 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.578 3.755 -0.572 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.469 3.145 -0.248 1.00 0.29 N ATOM 0 H HIS A 27 5.824 -0.616 1.261 1.00 0.44 H new ATOM 0 HA HIS A 27 7.601 1.688 0.998 1.00 0.56 H new ATOM 0 HB2 HIS A 27 5.204 1.072 2.750 1.00 0.55 H new ATOM 0 HB3 HIS A 27 6.176 2.518 2.938 1.00 0.55 H new ATOM 0 HD1 HIS A 27 6.534 3.695 0.219 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.011 1.683 1.329 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.683 4.463 -1.380 1.00 0.30 H new