USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 193 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 -152:sc= 0.669 USER MOD Set 1.2: A 9 CYS SG : rot -151:sc= 0.461 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.36 K(o=0.89,f=0.054) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.123 K(o=0.89,f=0.092) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00593) USER MOD Single : A 14 THR OG1 : rot 32:sc= 1.24 USER MOD Single : A 16 SER OG : rot -38:sc= 1.37 USER MOD Single : A 20 GLN : amide:sc= -0.732 X(o=-0.73,f=-0.38) USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= -0.105 (180deg=-0.492) USER MOD Single : A 25 THR OG1 : rot -81:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.380 -1.860 1.638 1.00 0.48 N ATOM 28 CA PRO A 2 10.328 -1.629 0.656 1.00 0.37 C ATOM 29 C PRO A 2 8.947 -1.803 1.278 1.00 0.31 C ATOM 30 O PRO A 2 8.693 -2.775 1.988 1.00 0.43 O ATOM 31 CB PRO A 2 10.589 -2.699 -0.400 1.00 0.45 C ATOM 32 CG PRO A 2 11.226 -3.822 0.348 1.00 0.58 C ATOM 33 CD PRO A 2 11.989 -3.199 1.493 1.00 0.63 C ATOM 0 HA PRO A 2 10.342 -0.617 0.251 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.663 -3.017 -0.879 1.00 0.45 H new ATOM 0 HB3 PRO A 2 11.244 -2.326 -1.188 1.00 0.45 H new ATOM 0 HG2 PRO A 2 10.473 -4.518 0.717 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.894 -4.389 -0.300 1.00 0.58 H new ATOM 0 HD2 PRO A 2 11.888 -3.785 2.406 1.00 0.63 H new ATOM 0 HD3 PRO A 2 13.055 -3.132 1.274 1.00 0.63 H new ATOM 41 N PHE A 3 8.061 -0.863 1.013 1.00 0.19 N ATOM 42 CA PHE A 3 6.733 -0.889 1.602 1.00 0.16 C ATOM 43 C PHE A 3 5.818 -1.795 0.794 1.00 0.15 C ATOM 44 O PHE A 3 5.227 -1.383 -0.199 1.00 0.18 O ATOM 45 CB PHE A 3 6.178 0.531 1.700 1.00 0.14 C ATOM 46 CG PHE A 3 7.007 1.406 2.591 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.969 2.250 2.063 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.836 1.365 3.961 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.744 3.041 2.889 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.606 2.155 4.792 1.00 0.25 C ATOM 51 CZ PHE A 3 8.561 2.993 4.255 1.00 0.21 C ATOM 0 H PHE A 3 8.235 -0.071 0.394 1.00 0.19 H new ATOM 0 HA PHE A 3 6.792 -1.295 2.612 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.132 0.970 0.704 1.00 0.14 H new ATOM 0 HB3 PHE A 3 5.157 0.494 2.079 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.115 2.290 0.994 1.00 0.14 H new ATOM 0 HD2 PHE A 3 6.092 0.708 4.387 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.492 3.696 2.466 1.00 0.17 H new ATOM 0 HE2 PHE A 3 7.460 2.117 5.861 1.00 0.25 H new ATOM 0 HZ PHE A 3 9.165 3.611 4.903 1.00 0.21 H new ATOM 80 N CYS A 5 2.637 -4.257 0.085 1.00 0.13 N ATOM 81 CA CYS A 5 1.248 -4.503 0.426 1.00 0.18 C ATOM 82 C CYS A 5 1.096 -5.900 1.013 1.00 0.29 C ATOM 83 O CYS A 5 1.767 -6.842 0.587 1.00 0.33 O ATOM 84 CB CYS A 5 0.351 -4.336 -0.804 1.00 0.13 C ATOM 85 SG CYS A 5 -1.379 -4.778 -0.516 1.00 0.20 S ATOM 0 HA CYS A 5 0.937 -3.772 1.173 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.400 -3.300 -1.139 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.743 -4.952 -1.614 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.915 -5.181 -1.630 1.00 0.20 H new ATOM 90 N THR A 6 0.230 -6.024 2.002 1.00 0.42 N ATOM 91 CA THR A 6 0.035 -7.282 2.693 1.00 0.57 C ATOM 92 C THR A 6 -1.394 -7.785 2.537 1.00 0.46 C ATOM 93 O THR A 6 -1.929 -8.464 3.417 1.00 0.49 O ATOM 94 CB THR A 6 0.372 -7.126 4.182 1.00 0.85 C ATOM 95 OG1 THR A 6 -0.196 -5.903 4.677 1.00 1.31 O ATOM 96 CG2 THR A 6 1.878 -7.120 4.400 1.00 1.22 C ATOM 0 H THR A 6 -0.353 -5.261 2.346 1.00 0.42 H new ATOM 0 HA THR A 6 0.705 -8.016 2.245 1.00 0.57 H new ATOM 0 HB THR A 6 -0.049 -7.973 4.724 1.00 0.85 H new ATOM 0 HG1 THR A 6 0.018 -5.804 5.628 1.00 1.31 H new ATOM 0 HG21 THR A 6 2.091 -7.008 5.463 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.301 -8.058 4.042 1.00 1.22 H new ATOM 0 HG23 THR A 6 2.322 -6.289 3.852 1.00 1.22 H new ATOM 104 N TRP A 7 -2.009 -7.458 1.414 1.00 0.44 N ATOM 105 CA TRP A 7 -3.369 -7.878 1.151 1.00 0.38 C ATOM 106 C TRP A 7 -3.359 -9.053 0.183 1.00 0.51 C ATOM 107 O TRP A 7 -3.706 -8.915 -0.990 1.00 0.61 O ATOM 108 CB TRP A 7 -4.183 -6.717 0.581 1.00 0.39 C ATOM 109 CG TRP A 7 -5.647 -6.826 0.859 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.548 -7.633 0.231 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.379 -6.086 1.836 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.799 -7.446 0.768 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.720 -6.497 1.754 1.00 0.59 C ATOM 114 CE3 TRP A 7 -6.026 -5.116 2.775 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.711 -5.970 2.578 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -7.008 -4.591 3.592 1.00 0.78 C ATOM 117 CH2 TRP A 7 -8.337 -5.019 3.488 1.00 0.82 C ATOM 0 H TRP A 7 -1.586 -6.902 0.671 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.836 -8.192 2.085 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.810 -5.782 0.999 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -4.028 -6.669 -0.497 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.313 -8.318 -0.570 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.647 -7.934 0.480 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -5.003 -4.782 2.861 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.737 -6.300 2.502 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -6.747 -3.839 4.322 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -9.083 -4.589 4.140 1.00 0.82 H new ATOM 146 N CYS A 9 -2.078 -9.734 -3.187 1.00 0.41 N ATOM 147 CA CYS A 9 -1.582 -8.430 -3.584 1.00 0.30 C ATOM 148 C CYS A 9 -0.404 -8.021 -2.705 1.00 0.26 C ATOM 149 O CYS A 9 -0.542 -7.885 -1.487 1.00 0.34 O ATOM 150 CB CYS A 9 -2.700 -7.395 -3.490 1.00 0.29 C ATOM 151 SG CYS A 9 -2.232 -5.746 -4.058 1.00 0.23 S ATOM 0 HA CYS A 9 -1.239 -8.483 -4.617 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.551 -7.741 -4.077 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.033 -7.329 -2.454 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.923 -4.853 -3.414 1.00 0.23 H new ATOM 156 N GLY A 10 0.750 -7.829 -3.329 1.00 0.25 N ATOM 157 CA GLY A 10 1.941 -7.476 -2.595 1.00 0.27 C ATOM 158 C GLY A 10 2.846 -6.544 -3.375 1.00 0.21 C ATOM 159 O GLY A 10 4.033 -6.824 -3.547 1.00 0.30 O ATOM 0 H GLY A 10 0.879 -7.913 -4.337 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.658 -7.001 -1.656 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.490 -8.383 -2.341 1.00 0.27 H new ATOM 163 N LYS A 11 2.286 -5.449 -3.873 1.00 0.17 N ATOM 164 CA LYS A 11 3.081 -4.425 -4.543 1.00 0.16 C ATOM 165 C LYS A 11 4.002 -3.728 -3.548 1.00 0.16 C ATOM 166 O LYS A 11 3.630 -3.508 -2.397 1.00 0.21 O ATOM 167 CB LYS A 11 2.185 -3.396 -5.238 1.00 0.24 C ATOM 168 CG LYS A 11 1.624 -3.873 -6.568 1.00 0.75 C ATOM 169 CD LYS A 11 0.879 -2.758 -7.286 1.00 0.58 C ATOM 170 CE LYS A 11 0.510 -3.148 -8.711 1.00 1.49 C ATOM 171 NZ LYS A 11 -0.428 -4.300 -8.758 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.287 -5.246 -3.827 1.00 0.17 H new ATOM 0 HA LYS A 11 3.688 -4.918 -5.302 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.358 -3.141 -4.575 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.756 -2.482 -5.401 1.00 0.24 H new ATOM 0 HG2 LYS A 11 2.436 -4.235 -7.199 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.951 -4.714 -6.401 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.026 -2.510 -6.731 1.00 0.58 H new ATOM 0 HD3 LYS A 11 1.498 -1.861 -7.304 1.00 0.58 H new ATOM 0 HE2 LYS A 11 0.057 -2.293 -9.213 1.00 1.49 H new ATOM 0 HE3 LYS A 11 1.416 -3.398 -9.263 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 -0.676 -4.506 -9.747 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 0.025 -5.134 -8.334 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 -1.291 -4.067 -8.226 1.00 2.05 H new ATOM 185 N ARG A 12 5.204 -3.397 -3.994 1.00 0.14 N ATOM 186 CA ARG A 12 6.186 -2.757 -3.134 1.00 0.17 C ATOM 187 C ARG A 12 6.379 -1.299 -3.524 1.00 0.15 C ATOM 188 O ARG A 12 6.570 -0.978 -4.699 1.00 0.24 O ATOM 189 CB ARG A 12 7.522 -3.502 -3.190 1.00 0.26 C ATOM 190 CG ARG A 12 7.432 -4.935 -2.693 1.00 0.83 C ATOM 191 CD ARG A 12 8.787 -5.626 -2.698 1.00 0.78 C ATOM 192 NE ARG A 12 8.698 -6.986 -2.171 1.00 1.85 N ATOM 193 CZ ARG A 12 9.681 -7.602 -1.516 1.00 2.32 C ATOM 194 NH1 ARG A 12 10.861 -7.011 -1.369 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 9.488 -8.823 -1.030 1.00 3.36 N ATOM 0 H ARG A 12 5.523 -3.562 -4.949 1.00 0.14 H new ATOM 0 HA ARG A 12 5.811 -2.793 -2.111 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.887 -3.503 -4.217 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.256 -2.963 -2.592 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.025 -4.943 -1.682 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.738 -5.494 -3.321 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.178 -5.654 -3.715 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.493 -5.049 -2.101 1.00 0.78 H new ATOM 0 HE ARG A 12 7.827 -7.497 -2.314 1.00 1.85 H new ATOM 0 HH11 ARG A 12 11.018 -6.081 -1.758 1.00 2.15 H new ATOM 0 HH12 ARG A 12 11.611 -7.487 -0.867 1.00 2.15 H new ATOM 0 HH21 ARG A 12 8.589 -9.287 -1.159 1.00 3.36 H new ATOM 0 HH22 ARG A 12 10.239 -9.297 -0.528 1.00 3.36 H new ATOM 209 N PHE A 13 6.321 -0.431 -2.530 1.00 0.10 N ATOM 210 CA PHE A 13 6.415 1.003 -2.737 1.00 0.10 C ATOM 211 C PHE A 13 7.645 1.558 -2.027 1.00 0.12 C ATOM 212 O PHE A 13 8.282 0.860 -1.232 1.00 0.18 O ATOM 213 CB PHE A 13 5.146 1.670 -2.209 1.00 0.12 C ATOM 214 CG PHE A 13 3.894 1.124 -2.830 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.426 1.628 -4.032 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.183 0.112 -2.210 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.271 1.134 -4.602 1.00 0.22 C ATOM 218 CE2 PHE A 13 2.027 -0.386 -2.774 1.00 0.20 C ATOM 219 CZ PHE A 13 1.587 0.103 -3.985 1.00 0.21 C ATOM 0 H PHE A 13 6.207 -0.702 -1.553 1.00 0.10 H new ATOM 0 HA PHE A 13 6.514 1.212 -3.802 1.00 0.10 H new ATOM 0 HB2 PHE A 13 5.096 1.538 -1.128 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.201 2.742 -2.397 1.00 0.12 H new ATOM 0 HD1 PHE A 13 3.971 2.417 -4.529 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.537 -0.293 -1.273 1.00 0.16 H new ATOM 0 HE1 PHE A 13 1.902 1.551 -5.527 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.467 -1.158 -2.267 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.709 -0.319 -4.451 1.00 0.21 H new ATOM 229 N THR A 14 7.988 2.801 -2.330 1.00 0.15 N ATOM 230 CA THR A 14 9.164 3.432 -1.750 1.00 0.17 C ATOM 231 C THR A 14 8.806 4.352 -0.586 1.00 0.13 C ATOM 232 O THR A 14 9.668 4.738 0.200 1.00 0.24 O ATOM 233 CB THR A 14 9.945 4.233 -2.809 1.00 0.28 C ATOM 234 OG1 THR A 14 9.038 4.949 -3.666 1.00 0.85 O ATOM 235 CG2 THR A 14 10.829 3.319 -3.644 1.00 0.95 C ATOM 0 H THR A 14 7.467 3.394 -2.976 1.00 0.15 H new ATOM 0 HA THR A 14 9.791 2.625 -1.371 1.00 0.17 H new ATOM 0 HB THR A 14 10.582 4.946 -2.286 1.00 0.28 H new ATOM 0 HG1 THR A 14 8.241 5.207 -3.157 1.00 0.85 H new ATOM 0 HG21 THR A 14 11.369 3.911 -4.383 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.542 2.811 -2.995 1.00 0.95 H new ATOM 0 HG23 THR A 14 10.210 2.580 -4.153 1.00 0.95 H new ATOM 243 N ARG A 15 7.535 4.714 -0.487 1.00 0.13 N ATOM 244 CA ARG A 15 7.075 5.591 0.580 1.00 0.18 C ATOM 245 C ARG A 15 5.811 5.026 1.221 1.00 0.14 C ATOM 246 O ARG A 15 4.961 4.436 0.543 1.00 0.13 O ATOM 247 CB ARG A 15 6.807 7.001 0.034 1.00 0.31 C ATOM 248 CG ARG A 15 7.976 7.593 -0.741 1.00 0.38 C ATOM 249 CD ARG A 15 7.687 9.011 -1.209 1.00 0.91 C ATOM 250 NE ARG A 15 7.580 9.948 -0.092 1.00 1.61 N ATOM 251 CZ ARG A 15 7.376 11.259 -0.231 1.00 2.07 C ATOM 252 NH1 ARG A 15 7.225 11.793 -1.439 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 7.314 12.035 0.843 1.00 3.12 N ATOM 0 H ARG A 15 6.804 4.414 -1.132 1.00 0.13 H new ATOM 0 HA ARG A 15 7.855 5.653 1.339 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.932 6.969 -0.615 1.00 0.31 H new ATOM 0 HB3 ARG A 15 6.563 7.662 0.866 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.866 7.593 -0.112 1.00 0.38 H new ATOM 0 HG3 ARG A 15 8.195 6.964 -1.604 1.00 0.38 H new ATOM 0 HD2 ARG A 15 8.479 9.339 -1.882 1.00 0.91 H new ATOM 0 HD3 ARG A 15 6.759 9.022 -1.781 1.00 0.91 H new ATOM 0 HE ARG A 15 7.667 9.576 0.854 1.00 1.61 H new ATOM 0 HH11 ARG A 15 7.265 11.199 -2.268 1.00 1.87 H new ATOM 0 HH12 ARG A 15 7.069 12.796 -1.537 1.00 1.87 H new ATOM 0 HH21 ARG A 15 7.422 11.629 1.772 1.00 3.12 H new ATOM 0 HH22 ARG A 15 7.158 13.038 0.739 1.00 3.12 H new ATOM 267 N SER A 16 5.703 5.204 2.535 1.00 0.15 N ATOM 268 CA SER A 16 4.560 4.714 3.298 1.00 0.14 C ATOM 269 C SER A 16 3.249 5.292 2.770 1.00 0.12 C ATOM 270 O SER A 16 2.217 4.626 2.800 1.00 0.15 O ATOM 271 CB SER A 16 4.724 5.074 4.776 1.00 0.22 C ATOM 272 OG SER A 16 5.986 4.657 5.266 1.00 1.22 O ATOM 0 H SER A 16 6.402 5.689 3.098 1.00 0.15 H new ATOM 0 HA SER A 16 4.523 3.630 3.187 1.00 0.14 H new ATOM 0 HB2 SER A 16 4.618 6.151 4.905 1.00 0.22 H new ATOM 0 HB3 SER A 16 3.931 4.604 5.358 1.00 0.22 H new ATOM 0 HG SER A 16 6.219 3.790 4.873 1.00 1.22 H new ATOM 278 N ASP A 17 3.302 6.526 2.277 1.00 0.14 N ATOM 279 CA ASP A 17 2.117 7.193 1.743 1.00 0.19 C ATOM 280 C ASP A 17 1.632 6.497 0.480 1.00 0.16 C ATOM 281 O ASP A 17 0.429 6.388 0.248 1.00 0.18 O ATOM 282 CB ASP A 17 2.404 8.665 1.452 1.00 0.28 C ATOM 283 CG ASP A 17 1.169 9.421 1.003 1.00 1.40 C ATOM 284 OD1 ASP A 17 0.927 9.505 -0.219 1.00 2.04 O ATOM 285 OD2 ASP A 17 0.435 9.938 1.872 1.00 2.15 O1- ATOM 0 H ASP A 17 4.154 7.086 2.236 1.00 0.14 H new ATOM 0 HA ASP A 17 1.333 7.136 2.498 1.00 0.19 H new ATOM 0 HB2 ASP A 17 2.809 9.137 2.347 1.00 0.28 H new ATOM 0 HB3 ASP A 17 3.170 8.736 0.680 1.00 0.28 H new ATOM 290 N GLU A 18 2.574 6.011 -0.325 1.00 0.15 N ATOM 291 CA GLU A 18 2.241 5.260 -1.530 1.00 0.16 C ATOM 292 C GLU A 18 1.466 4.011 -1.151 1.00 0.11 C ATOM 293 O GLU A 18 0.431 3.695 -1.741 1.00 0.13 O ATOM 294 CB GLU A 18 3.504 4.846 -2.288 1.00 0.25 C ATOM 295 CG GLU A 18 4.337 5.996 -2.824 1.00 0.40 C ATOM 296 CD GLU A 18 5.539 5.509 -3.612 1.00 1.31 C ATOM 297 OE1 GLU A 18 6.497 5.002 -2.995 1.00 2.28 O ATOM 298 OE2 GLU A 18 5.537 5.641 -4.852 1.00 1.61 O1- ATOM 0 H GLU A 18 3.575 6.125 -0.163 1.00 0.15 H new ATOM 0 HA GLU A 18 1.639 5.901 -2.174 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.126 4.244 -1.625 1.00 0.25 H new ATOM 0 HB3 GLU A 18 3.216 4.206 -3.122 1.00 0.25 H new ATOM 0 HG2 GLU A 18 3.717 6.626 -3.461 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.675 6.616 -1.994 1.00 0.40 H new ATOM 305 N LEU A 19 1.979 3.316 -0.143 1.00 0.11 N ATOM 306 CA LEU A 19 1.360 2.092 0.340 1.00 0.12 C ATOM 307 C LEU A 19 0.001 2.376 0.977 1.00 0.12 C ATOM 308 O LEU A 19 -0.959 1.650 0.742 1.00 0.14 O ATOM 309 CB LEU A 19 2.284 1.392 1.339 1.00 0.14 C ATOM 310 CG LEU A 19 1.697 0.145 2.004 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.315 -0.897 0.962 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.687 -0.437 2.998 1.00 0.17 C ATOM 0 H LEU A 19 2.827 3.583 0.357 1.00 0.11 H new ATOM 0 HA LEU A 19 1.198 1.433 -0.513 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.203 1.112 0.825 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.558 2.104 2.117 1.00 0.14 H new ATOM 0 HG LEU A 19 0.793 0.436 2.539 1.00 0.15 H new ATOM 0 HD11 LEU A 19 0.900 -1.774 1.459 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.571 -0.478 0.284 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.200 -1.186 0.395 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.256 -1.324 3.464 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.606 -0.710 2.479 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.910 0.304 3.766 1.00 0.17 H new ATOM 324 N GLN A 20 -0.074 3.431 1.776 1.00 0.15 N ATOM 325 CA GLN A 20 -1.324 3.809 2.430 1.00 0.19 C ATOM 326 C GLN A 20 -2.383 4.193 1.404 1.00 0.15 C ATOM 327 O GLN A 20 -3.534 3.751 1.487 1.00 0.16 O ATOM 328 CB GLN A 20 -1.086 4.957 3.408 1.00 0.27 C ATOM 329 CG GLN A 20 -0.406 4.523 4.694 1.00 1.15 C ATOM 330 CD GLN A 20 -1.262 3.564 5.496 1.00 1.67 C ATOM 331 OE1 GLN A 20 -2.069 3.981 6.325 1.00 2.11 O ATOM 332 NE2 GLN A 20 -1.093 2.273 5.254 1.00 2.50 N ATOM 0 H GLN A 20 0.715 4.042 1.989 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.691 2.946 2.986 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.475 5.718 2.922 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -2.042 5.422 3.650 1.00 0.27 H new ATOM 0 HG2 GLN A 20 0.546 4.048 4.458 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -0.182 5.401 5.299 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -0.412 1.969 4.558 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -1.643 1.582 5.764 1.00 2.50 H new ATOM 341 N ARG A 21 -1.981 5.003 0.435 1.00 0.15 N ATOM 342 CA ARG A 21 -2.858 5.378 -0.665 1.00 0.19 C ATOM 343 C ARG A 21 -3.324 4.129 -1.400 1.00 0.14 C ATOM 344 O ARG A 21 -4.509 3.973 -1.694 1.00 0.16 O ATOM 345 CB ARG A 21 -2.129 6.327 -1.620 1.00 0.28 C ATOM 346 CG ARG A 21 -2.867 6.575 -2.921 1.00 0.90 C ATOM 347 CD ARG A 21 -2.083 7.496 -3.838 1.00 0.92 C ATOM 348 NE ARG A 21 -2.631 7.501 -5.192 1.00 1.52 N ATOM 349 CZ ARG A 21 -2.326 8.404 -6.124 1.00 1.91 C ATOM 350 NH1 ARG A 21 -1.520 9.423 -5.838 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -2.831 8.286 -7.345 1.00 2.78 N ATOM 0 H ARG A 21 -1.049 5.415 0.388 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.731 5.896 -0.268 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.969 7.281 -1.117 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -1.145 5.916 -1.844 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.047 5.625 -3.425 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -3.842 7.014 -2.710 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -2.097 8.509 -3.436 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -1.040 7.179 -3.868 1.00 0.92 H new ATOM 0 HE ARG A 21 -3.291 6.764 -5.441 1.00 1.52 H new ATOM 0 HH11 ARG A 21 -1.131 9.518 -4.900 1.00 1.87 H new ATOM 0 HH12 ARG A 21 -1.291 10.110 -6.557 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -3.450 7.507 -7.568 1.00 2.78 H new ATOM 0 HH22 ARG A 21 -2.600 8.975 -8.061 1.00 2.78 H new ATOM 365 N HIS A 22 -2.384 3.228 -1.662 1.00 0.11 N ATOM 366 CA HIS A 22 -2.688 1.962 -2.307 1.00 0.09 C ATOM 367 C HIS A 22 -3.723 1.180 -1.494 1.00 0.11 C ATOM 368 O HIS A 22 -4.712 0.694 -2.038 1.00 0.15 O ATOM 369 CB HIS A 22 -1.401 1.143 -2.485 1.00 0.11 C ATOM 370 CG HIS A 22 -1.642 -0.271 -2.901 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.698 -0.705 -4.222 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.905 -1.354 -2.136 1.00 0.11 C ATOM 373 CE1 HIS A 22 -2.006 -2.013 -4.207 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.137 -2.417 -2.969 1.00 0.15 N ATOM 0 H HIS A 22 -1.398 3.355 -1.434 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.113 2.160 -3.291 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.771 1.629 -3.230 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.846 1.147 -1.547 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.535 -0.134 -5.051 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.928 -1.377 -1.057 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.127 -2.635 -5.082 1.00 0.21 H new ATOM 382 N LYS A 23 -3.496 1.085 -0.190 1.00 0.13 N ATOM 383 CA LYS A 23 -4.384 0.342 0.704 1.00 0.18 C ATOM 384 C LYS A 23 -5.814 0.870 0.651 1.00 0.17 C ATOM 385 O LYS A 23 -6.767 0.127 0.914 1.00 0.21 O ATOM 386 CB LYS A 23 -3.869 0.403 2.144 1.00 0.26 C ATOM 387 CG LYS A 23 -2.633 -0.442 2.409 1.00 0.57 C ATOM 388 CD LYS A 23 -2.940 -1.929 2.339 1.00 0.99 C ATOM 389 CE LYS A 23 -1.765 -2.763 2.822 1.00 1.50 C ATOM 390 NZ LYS A 23 -1.420 -2.475 4.242 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.699 1.516 0.278 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.391 -0.693 0.362 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.644 1.440 2.392 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.665 0.080 2.815 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -1.861 -0.196 1.680 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -2.231 -0.200 3.393 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -3.818 -2.149 2.946 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -3.185 -2.203 1.313 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -2.004 -3.821 2.715 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -0.898 -2.566 2.192 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 -0.855 -3.258 4.628 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -0.871 -1.593 4.294 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -2.293 -2.372 4.797 1.00 1.93 H new ATOM 404 N ARG A 24 -5.971 2.141 0.296 1.00 0.17 N ATOM 405 CA ARG A 24 -7.299 2.735 0.214 1.00 0.23 C ATOM 406 C ARG A 24 -8.144 2.035 -0.848 1.00 0.22 C ATOM 407 O ARG A 24 -9.368 1.987 -0.739 1.00 0.33 O ATOM 408 CB ARG A 24 -7.226 4.237 -0.068 1.00 0.34 C ATOM 409 CG ARG A 24 -6.526 5.023 1.028 1.00 0.92 C ATOM 410 CD ARG A 24 -6.747 6.521 0.883 1.00 0.92 C ATOM 411 NE ARG A 24 -6.282 7.041 -0.403 1.00 1.57 N ATOM 412 CZ ARG A 24 -5.872 8.296 -0.587 1.00 1.89 C ATOM 413 NH1 ARG A 24 -5.792 9.129 0.447 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -5.528 8.714 -1.800 1.00 2.84 N ATOM 0 H ARG A 24 -5.205 2.773 0.063 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.777 2.599 1.184 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.703 4.397 -1.011 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -8.237 4.625 -0.194 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -6.893 4.695 2.001 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.457 4.810 1.002 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -7.809 6.739 0.995 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -6.228 7.040 1.689 1.00 0.92 H new ATOM 0 HE ARG A 24 -6.271 6.408 -1.203 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -6.044 8.808 1.382 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -5.478 10.089 0.305 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -5.577 8.074 -2.593 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -5.215 9.675 -1.939 1.00 2.84 H new ATOM 428 N THR A 25 -7.488 1.456 -1.850 1.00 0.21 N ATOM 429 CA THR A 25 -8.203 0.761 -2.912 1.00 0.27 C ATOM 430 C THR A 25 -8.760 -0.570 -2.411 1.00 0.26 C ATOM 431 O THR A 25 -9.750 -1.080 -2.937 1.00 0.34 O ATOM 432 CB THR A 25 -7.316 0.523 -4.155 1.00 0.37 C ATOM 433 OG1 THR A 25 -6.219 -0.346 -3.842 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.779 1.842 -4.693 1.00 1.04 C ATOM 0 H THR A 25 -6.473 1.455 -1.947 1.00 0.21 H new ATOM 0 HA THR A 25 -9.028 1.408 -3.210 1.00 0.27 H new ATOM 0 HB THR A 25 -7.936 0.051 -4.917 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.503 0.171 -3.417 1.00 1.28 H new ATOM 0 HG21 THR A 25 -6.157 1.652 -5.568 1.00 1.04 H new ATOM 0 HG22 THR A 25 -7.612 2.487 -4.973 1.00 1.04 H new ATOM 0 HG23 THR A 25 -6.183 2.333 -3.924 1.00 1.04 H new ATOM 442 N HIS A 26 -8.124 -1.130 -1.385 1.00 0.22 N ATOM 443 CA HIS A 26 -8.628 -2.345 -0.756 1.00 0.25 C ATOM 444 C HIS A 26 -9.714 -1.991 0.245 1.00 0.32 C ATOM 445 O HIS A 26 -10.705 -2.707 0.390 1.00 0.40 O ATOM 446 CB HIS A 26 -7.520 -3.104 -0.022 1.00 0.27 C ATOM 447 CG HIS A 26 -6.461 -3.686 -0.898 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.674 -4.712 -1.814 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.137 -3.399 -0.954 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.489 -5.007 -2.380 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.560 -4.235 -1.883 1.00 0.21 N ATOM 0 H HIS A 26 -7.265 -0.764 -0.975 1.00 0.22 H new ATOM 0 HA HIS A 26 -9.024 -2.983 -1.546 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -7.048 -2.427 0.690 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -7.974 -3.909 0.556 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.567 -5.160 -2.019 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.625 -2.647 -0.372 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.330 -5.767 -3.131 1.00 0.26 H new