USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 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 -144:sc= 0.26 USER MOD Set 1.2: A 9 CYS SG : rot -145:sc= 0.432 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.702 K(o=0.1,f=-0.57) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.11 X(o=0.1,f=-0.36) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0323 USER MOD Single : A 20 GLN : amide:sc= -0.0585 K(o=-0.058,f=-0.74) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc=-0.00624 (180deg=-0.0857) USER MOD Single : A 25 THR OG1 : rot -48:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.354 -1.768 1.530 1.00 0.48 N ATOM 28 CA PRO A 2 10.190 -1.387 0.734 1.00 0.37 C ATOM 29 C PRO A 2 8.877 -1.601 1.477 1.00 0.31 C ATOM 30 O PRO A 2 8.726 -2.553 2.244 1.00 0.43 O ATOM 31 CB PRO A 2 10.271 -2.309 -0.481 1.00 0.45 C ATOM 32 CG PRO A 2 10.995 -3.515 0.005 1.00 0.58 C ATOM 33 CD PRO A 2 11.959 -3.030 1.056 1.00 0.63 C ATOM 0 HA PRO A 2 10.202 -0.326 0.484 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.278 -2.566 -0.850 1.00 0.45 H new ATOM 0 HB3 PRO A 2 10.804 -1.833 -1.304 1.00 0.45 H new ATOM 0 HG2 PRO A 2 10.300 -4.245 0.421 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.524 -4.007 -0.811 1.00 0.58 H new ATOM 0 HD2 PRO A 2 12.065 -3.752 1.866 1.00 0.63 H new ATOM 0 HD3 PRO A 2 12.954 -2.866 0.642 1.00 0.63 H new ATOM 41 N PHE A 3 7.934 -0.711 1.233 1.00 0.19 N ATOM 42 CA PHE A 3 6.615 -0.797 1.832 1.00 0.16 C ATOM 43 C PHE A 3 5.728 -1.676 0.965 1.00 0.15 C ATOM 44 O PHE A 3 5.173 -1.220 -0.030 1.00 0.18 O ATOM 45 CB PHE A 3 6.006 0.600 1.975 1.00 0.14 C ATOM 46 CG PHE A 3 6.765 1.497 2.910 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.814 2.278 2.452 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.423 1.559 4.249 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.507 3.105 3.314 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.112 2.383 5.116 1.00 0.25 C ATOM 51 CZ PHE A 3 8.157 3.157 4.649 1.00 0.21 C ATOM 0 H PHE A 3 8.060 0.091 0.615 1.00 0.19 H new ATOM 0 HA PHE A 3 6.696 -1.237 2.826 1.00 0.16 H new ATOM 0 HB2 PHE A 3 5.961 1.069 0.992 1.00 0.14 H new ATOM 0 HB3 PHE A 3 4.980 0.505 2.330 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.093 2.240 1.409 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.608 0.956 4.620 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.322 3.710 2.945 1.00 0.17 H new ATOM 0 HE2 PHE A 3 6.834 2.423 6.159 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.699 3.801 5.326 1.00 0.21 H new ATOM 80 N CYS A 5 2.546 -4.177 0.093 1.00 0.13 N ATOM 81 CA CYS A 5 1.171 -4.516 0.414 1.00 0.18 C ATOM 82 C CYS A 5 1.078 -5.985 0.818 1.00 0.29 C ATOM 83 O CYS A 5 1.784 -6.833 0.269 1.00 0.33 O ATOM 84 CB CYS A 5 0.269 -4.236 -0.790 1.00 0.13 C ATOM 85 SG CYS A 5 -1.429 -4.812 -0.590 1.00 0.20 S ATOM 0 HA CYS A 5 0.837 -3.902 1.250 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.257 -3.163 -0.979 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.700 -4.710 -1.671 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.880 -5.239 -1.732 1.00 0.20 H new ATOM 90 N THR A 6 0.216 -6.282 1.778 1.00 0.42 N ATOM 91 CA THR A 6 0.052 -7.643 2.261 1.00 0.57 C ATOM 92 C THR A 6 -1.423 -8.026 2.333 1.00 0.46 C ATOM 93 O THR A 6 -1.913 -8.493 3.364 1.00 0.49 O ATOM 94 CB THR A 6 0.711 -7.817 3.643 1.00 0.85 C ATOM 95 OG1 THR A 6 0.382 -6.702 4.486 1.00 1.31 O ATOM 96 CG2 THR A 6 2.221 -7.931 3.512 1.00 1.22 C ATOM 0 H THR A 6 -0.382 -5.596 2.239 1.00 0.42 H new ATOM 0 HA THR A 6 0.546 -8.307 1.552 1.00 0.57 H new ATOM 0 HB THR A 6 0.331 -8.736 4.090 1.00 0.85 H new ATOM 0 HG1 THR A 6 0.803 -6.820 5.363 1.00 1.31 H new ATOM 0 HG21 THR A 6 2.664 -8.053 4.501 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.468 -8.794 2.894 1.00 1.22 H new ATOM 0 HG23 THR A 6 2.615 -7.027 3.047 1.00 1.22 H new ATOM 104 N TRP A 7 -2.128 -7.824 1.230 1.00 0.44 N ATOM 105 CA TRP A 7 -3.541 -8.149 1.161 1.00 0.38 C ATOM 106 C TRP A 7 -3.729 -9.510 0.497 1.00 0.51 C ATOM 107 O TRP A 7 -4.021 -9.601 -0.697 1.00 0.61 O ATOM 108 CB TRP A 7 -4.295 -7.066 0.388 1.00 0.39 C ATOM 109 CG TRP A 7 -5.782 -7.135 0.548 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.657 -7.837 -0.222 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.566 -6.460 1.536 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.941 -7.647 0.228 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.911 -6.804 1.308 1.00 0.59 C ATOM 114 CE3 TRP A 7 -6.259 -5.600 2.592 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.948 -6.316 2.099 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -7.288 -5.116 3.377 1.00 0.78 C ATOM 117 CH2 TRP A 7 -8.618 -5.475 3.128 1.00 0.82 C ATOM 0 H TRP A 7 -1.742 -7.436 0.370 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.945 -8.194 2.172 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.948 -6.087 0.720 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -4.048 -7.150 -0.670 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.382 -8.454 -1.065 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.779 -8.065 -0.176 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -5.236 -5.318 2.792 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.975 -6.591 1.908 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -7.062 -4.450 4.196 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -9.400 -5.081 3.760 1.00 0.82 H new ATOM 146 N CYS A 9 -2.175 -9.696 -2.809 1.00 0.41 N ATOM 147 CA CYS A 9 -1.656 -8.513 -3.465 1.00 0.30 C ATOM 148 C CYS A 9 -0.473 -7.971 -2.671 1.00 0.26 C ATOM 149 O CYS A 9 -0.587 -7.743 -1.464 1.00 0.34 O ATOM 150 CB CYS A 9 -2.760 -7.460 -3.571 1.00 0.29 C ATOM 151 SG CYS A 9 -2.202 -5.842 -4.138 1.00 0.23 S ATOM 0 HA CYS A 9 -1.318 -8.766 -4.470 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.528 -7.825 -4.254 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.230 -7.346 -2.594 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.889 -4.913 -3.542 1.00 0.23 H new ATOM 156 N GLY A 10 0.658 -7.777 -3.338 1.00 0.25 N ATOM 157 CA GLY A 10 1.852 -7.359 -2.642 1.00 0.27 C ATOM 158 C GLY A 10 2.740 -6.456 -3.465 1.00 0.21 C ATOM 159 O GLY A 10 3.910 -6.762 -3.685 1.00 0.30 O ATOM 0 H GLY A 10 0.766 -7.902 -4.345 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.567 -6.840 -1.727 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.419 -8.242 -2.345 1.00 0.27 H new ATOM 163 N LYS A 11 2.187 -5.346 -3.927 1.00 0.17 N ATOM 164 CA LYS A 11 2.978 -4.344 -4.627 1.00 0.16 C ATOM 165 C LYS A 11 3.907 -3.644 -3.645 1.00 0.16 C ATOM 166 O LYS A 11 3.530 -3.393 -2.498 1.00 0.21 O ATOM 167 CB LYS A 11 2.070 -3.327 -5.323 1.00 0.24 C ATOM 168 CG LYS A 11 1.246 -3.925 -6.450 1.00 0.75 C ATOM 169 CD LYS A 11 0.428 -2.867 -7.168 1.00 0.58 C ATOM 170 CE LYS A 11 -0.376 -3.471 -8.307 1.00 1.49 C ATOM 171 NZ LYS A 11 -1.123 -2.437 -9.069 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.198 -5.116 -3.831 1.00 0.17 H new ATOM 0 HA LYS A 11 3.577 -4.840 -5.391 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.398 -2.887 -4.586 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.682 -2.517 -5.721 1.00 0.24 H new ATOM 0 HG2 LYS A 11 1.907 -4.419 -7.162 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.581 -4.690 -6.049 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.246 -2.383 -6.461 1.00 0.58 H new ATOM 0 HD3 LYS A 11 1.090 -2.094 -7.557 1.00 0.58 H new ATOM 0 HE2 LYS A 11 0.294 -4.005 -8.981 1.00 1.49 H new ATOM 0 HE3 LYS A 11 -1.077 -4.204 -7.908 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 -1.658 -2.891 -9.837 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 -1.781 -1.944 -8.432 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 -0.453 -1.751 -9.472 1.00 2.05 H new ATOM 185 N ARG A 12 5.122 -3.354 -4.083 1.00 0.14 N ATOM 186 CA ARG A 12 6.111 -2.731 -3.216 1.00 0.17 C ATOM 187 C ARG A 12 6.233 -1.246 -3.522 1.00 0.15 C ATOM 188 O ARG A 12 6.271 -0.839 -4.685 1.00 0.24 O ATOM 189 CB ARG A 12 7.469 -3.424 -3.366 1.00 0.26 C ATOM 190 CG ARG A 12 7.447 -4.893 -2.971 1.00 0.83 C ATOM 191 CD ARG A 12 8.815 -5.540 -3.125 1.00 0.78 C ATOM 192 NE ARG A 12 8.797 -6.963 -2.784 1.00 1.85 N ATOM 193 CZ ARG A 12 9.891 -7.686 -2.539 1.00 2.32 C ATOM 194 NH1 ARG A 12 11.093 -7.124 -2.603 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 9.781 -8.971 -2.236 1.00 3.36 N ATOM 0 H ARG A 12 5.447 -3.539 -5.032 1.00 0.14 H new ATOM 0 HA ARG A 12 5.780 -2.842 -2.183 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.799 -3.339 -4.401 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.204 -2.902 -2.753 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.115 -4.986 -1.937 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.722 -5.424 -3.588 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.158 -5.419 -4.152 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.532 -5.025 -2.486 1.00 0.78 H new ATOM 0 HE ARG A 12 7.892 -7.431 -2.730 1.00 1.85 H new ATOM 0 HH11 ARG A 12 11.182 -6.136 -2.840 1.00 2.15 H new ATOM 0 HH12 ARG A 12 11.927 -7.681 -2.415 1.00 2.15 H new ATOM 0 HH21 ARG A 12 8.860 -9.407 -2.190 1.00 3.36 H new ATOM 0 HH22 ARG A 12 10.617 -9.524 -2.049 1.00 3.36 H new ATOM 209 N PHE A 13 6.275 -0.441 -2.473 1.00 0.10 N ATOM 210 CA PHE A 13 6.333 1.004 -2.611 1.00 0.10 C ATOM 211 C PHE A 13 7.549 1.558 -1.894 1.00 0.12 C ATOM 212 O PHE A 13 8.021 0.986 -0.911 1.00 0.18 O ATOM 213 CB PHE A 13 5.063 1.625 -2.041 1.00 0.12 C ATOM 214 CG PHE A 13 3.822 1.096 -2.685 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.349 1.652 -3.857 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.140 0.029 -2.127 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.214 1.157 -4.461 1.00 0.22 C ATOM 218 CE2 PHE A 13 2.003 -0.470 -2.724 1.00 0.20 C ATOM 219 CZ PHE A 13 1.540 0.095 -3.895 1.00 0.21 C ATOM 0 H PHE A 13 6.270 -0.769 -1.507 1.00 0.10 H new ATOM 0 HA PHE A 13 6.413 1.253 -3.669 1.00 0.10 H new ATOM 0 HB2 PHE A 13 5.020 1.435 -0.969 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.102 2.706 -2.171 1.00 0.12 H new ATOM 0 HD1 PHE A 13 3.874 2.483 -4.305 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.503 -0.418 -1.213 1.00 0.16 H new ATOM 0 HE1 PHE A 13 1.852 1.600 -5.377 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.476 -1.300 -2.277 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.650 -0.294 -4.368 1.00 0.21 H new ATOM 229 N THR A 14 8.058 2.670 -2.398 1.00 0.15 N ATOM 230 CA THR A 14 9.230 3.299 -1.824 1.00 0.17 C ATOM 231 C THR A 14 8.852 4.133 -0.600 1.00 0.13 C ATOM 232 O THR A 14 9.659 4.322 0.312 1.00 0.24 O ATOM 233 CB THR A 14 9.923 4.203 -2.863 1.00 0.28 C ATOM 234 OG1 THR A 14 9.950 3.543 -4.139 1.00 0.85 O ATOM 235 CG2 THR A 14 11.345 4.532 -2.439 1.00 0.95 C ATOM 0 H THR A 14 7.673 3.156 -3.208 1.00 0.15 H new ATOM 0 HA THR A 14 9.917 2.509 -1.519 1.00 0.17 H new ATOM 0 HB THR A 14 9.357 5.132 -2.936 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.390 4.121 -4.797 1.00 0.85 H new ATOM 0 HG21 THR A 14 11.810 5.171 -3.190 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.328 5.052 -1.481 1.00 0.95 H new ATOM 0 HG23 THR A 14 11.918 3.610 -2.342 1.00 0.95 H new ATOM 243 N ARG A 15 7.612 4.611 -0.575 1.00 0.13 N ATOM 244 CA ARG A 15 7.158 5.500 0.485 1.00 0.18 C ATOM 245 C ARG A 15 5.855 4.997 1.106 1.00 0.14 C ATOM 246 O ARG A 15 4.988 4.440 0.426 1.00 0.13 O ATOM 247 CB ARG A 15 6.979 6.913 -0.074 1.00 0.31 C ATOM 248 CG ARG A 15 8.278 7.531 -0.570 1.00 0.38 C ATOM 249 CD ARG A 15 8.037 8.842 -1.301 1.00 0.91 C ATOM 250 NE ARG A 15 7.263 8.647 -2.526 1.00 1.61 N ATOM 251 CZ ARG A 15 6.852 9.639 -3.314 1.00 2.07 C ATOM 252 NH1 ARG A 15 7.137 10.898 -3.007 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 6.150 9.370 -4.406 1.00 3.12 N ATOM 0 H ARG A 15 6.904 4.397 -1.278 1.00 0.13 H new ATOM 0 HA ARG A 15 7.912 5.518 1.272 1.00 0.18 H new ATOM 0 HB2 ARG A 15 6.262 6.884 -0.894 1.00 0.31 H new ATOM 0 HB3 ARG A 15 6.553 7.551 0.700 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.944 7.703 0.275 1.00 0.38 H new ATOM 0 HG3 ARG A 15 8.782 6.831 -1.236 1.00 0.38 H new ATOM 0 HD2 ARG A 15 7.509 9.533 -0.644 1.00 0.91 H new ATOM 0 HD3 ARG A 15 8.994 9.303 -1.545 1.00 0.91 H new ATOM 0 HE ARG A 15 7.023 7.692 -2.794 1.00 1.61 H new ATOM 0 HH11 ARG A 15 7.673 11.109 -2.165 1.00 1.87 H new ATOM 0 HH12 ARG A 15 6.820 11.655 -3.613 1.00 1.87 H new ATOM 0 HH21 ARG A 15 5.925 8.404 -4.642 1.00 3.12 H new ATOM 0 HH22 ARG A 15 5.835 10.129 -5.010 1.00 3.12 H new ATOM 267 N SER A 16 5.737 5.209 2.415 1.00 0.15 N ATOM 268 CA SER A 16 4.618 4.704 3.203 1.00 0.14 C ATOM 269 C SER A 16 3.292 5.323 2.775 1.00 0.12 C ATOM 270 O SER A 16 2.254 4.663 2.823 1.00 0.15 O ATOM 271 CB SER A 16 4.875 4.984 4.685 1.00 0.22 C ATOM 272 OG SER A 16 5.347 6.308 4.869 1.00 1.22 O ATOM 0 H SER A 16 6.418 5.738 2.960 1.00 0.15 H new ATOM 0 HA SER A 16 4.543 3.630 3.033 1.00 0.14 H new ATOM 0 HB2 SER A 16 3.956 4.838 5.253 1.00 0.22 H new ATOM 0 HB3 SER A 16 5.606 4.275 5.073 1.00 0.22 H new ATOM 0 HG SER A 16 5.504 6.470 5.823 1.00 1.22 H new ATOM 278 N ASP A 17 3.332 6.588 2.367 1.00 0.14 N ATOM 279 CA ASP A 17 2.135 7.278 1.894 1.00 0.19 C ATOM 280 C ASP A 17 1.605 6.631 0.628 1.00 0.16 C ATOM 281 O ASP A 17 0.396 6.588 0.400 1.00 0.18 O ATOM 282 CB ASP A 17 2.417 8.761 1.637 1.00 0.28 C ATOM 283 CG ASP A 17 2.597 9.555 2.913 1.00 1.40 C ATOM 284 OD1 ASP A 17 1.586 10.014 3.481 1.00 2.04 O ATOM 285 OD2 ASP A 17 3.754 9.732 3.351 1.00 2.15 O1- ATOM 0 H ASP A 17 4.179 7.156 2.354 1.00 0.14 H new ATOM 0 HA ASP A 17 1.380 7.198 2.676 1.00 0.19 H new ATOM 0 HB2 ASP A 17 3.315 8.855 1.027 1.00 0.28 H new ATOM 0 HB3 ASP A 17 1.595 9.188 1.062 1.00 0.28 H new ATOM 290 N GLU A 18 2.514 6.110 -0.183 1.00 0.15 N ATOM 291 CA GLU A 18 2.141 5.443 -1.416 1.00 0.16 C ATOM 292 C GLU A 18 1.475 4.113 -1.105 1.00 0.11 C ATOM 293 O GLU A 18 0.486 3.741 -1.739 1.00 0.13 O ATOM 294 CB GLU A 18 3.370 5.227 -2.298 1.00 0.25 C ATOM 295 CG GLU A 18 4.103 6.510 -2.634 1.00 0.40 C ATOM 296 CD GLU A 18 5.262 6.280 -3.575 1.00 1.31 C ATOM 297 OE1 GLU A 18 6.189 5.532 -3.204 1.00 2.28 O ATOM 298 OE2 GLU A 18 5.250 6.841 -4.689 1.00 1.61 O1- ATOM 0 H GLU A 18 3.518 6.138 -0.006 1.00 0.15 H new ATOM 0 HA GLU A 18 1.435 6.074 -1.957 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.056 4.547 -1.792 1.00 0.25 H new ATOM 0 HB3 GLU A 18 3.063 4.740 -3.223 1.00 0.25 H new ATOM 0 HG2 GLU A 18 3.406 7.216 -3.086 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.470 6.967 -1.715 1.00 0.40 H new ATOM 305 N LEU A 19 2.013 3.407 -0.117 1.00 0.11 N ATOM 306 CA LEU A 19 1.410 2.160 0.335 1.00 0.12 C ATOM 307 C LEU A 19 0.033 2.420 0.930 1.00 0.12 C ATOM 308 O LEU A 19 -0.921 1.713 0.624 1.00 0.14 O ATOM 309 CB LEU A 19 2.300 1.459 1.364 1.00 0.14 C ATOM 310 CG LEU A 19 1.662 0.241 2.043 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.329 -0.832 1.015 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.577 -0.319 3.121 1.00 0.17 C ATOM 0 H LEU A 19 2.860 3.675 0.383 1.00 0.11 H new ATOM 0 HA LEU A 19 1.305 1.506 -0.531 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.220 1.143 0.872 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.581 2.180 2.132 1.00 0.14 H new ATOM 0 HG LEU A 19 0.735 0.564 2.517 1.00 0.15 H new ATOM 0 HD11 LEU A 19 0.877 -1.688 1.516 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.629 -0.429 0.282 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.242 -1.147 0.510 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.103 -1.182 3.588 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.523 -0.623 2.673 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.762 0.446 3.875 1.00 0.17 H new ATOM 324 N GLN A 20 -0.063 3.441 1.773 1.00 0.15 N ATOM 325 CA GLN A 20 -1.334 3.812 2.390 1.00 0.19 C ATOM 326 C GLN A 20 -2.363 4.149 1.316 1.00 0.15 C ATOM 327 O GLN A 20 -3.504 3.679 1.357 1.00 0.16 O ATOM 328 CB GLN A 20 -1.140 4.999 3.336 1.00 0.27 C ATOM 329 CG GLN A 20 -2.396 5.395 4.102 1.00 1.15 C ATOM 330 CD GLN A 20 -2.902 4.291 5.012 1.00 1.67 C ATOM 331 OE1 GLN A 20 -2.129 3.469 5.506 1.00 2.11 O ATOM 332 NE2 GLN A 20 -4.200 4.276 5.258 1.00 2.50 N ATOM 0 H GLN A 20 0.725 4.029 2.046 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.701 2.965 2.970 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.353 4.756 4.050 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -0.793 5.857 2.759 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -2.188 6.284 4.698 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -3.179 5.663 3.393 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -4.808 4.974 4.830 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -4.594 3.567 5.876 1.00 2.50 H new ATOM 341 N ARG A 21 -1.940 4.953 0.346 1.00 0.15 N ATOM 342 CA ARG A 21 -2.781 5.300 -0.793 1.00 0.19 C ATOM 343 C ARG A 21 -3.278 4.036 -1.480 1.00 0.14 C ATOM 344 O ARG A 21 -4.476 3.871 -1.717 1.00 0.16 O ATOM 345 CB ARG A 21 -1.989 6.152 -1.786 1.00 0.28 C ATOM 346 CG ARG A 21 -2.752 6.497 -3.052 1.00 0.90 C ATOM 347 CD ARG A 21 -1.882 7.287 -4.012 1.00 0.92 C ATOM 348 NE ARG A 21 -2.531 7.497 -5.304 1.00 1.52 N ATOM 349 CZ ARG A 21 -1.878 7.522 -6.465 1.00 1.91 C ATOM 350 NH1 ARG A 21 -0.558 7.369 -6.493 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -2.544 7.711 -7.595 1.00 2.78 N ATOM 0 H ARG A 21 -1.013 5.379 0.327 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.638 5.871 -0.437 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.685 7.076 -1.294 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -1.077 5.621 -2.058 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.095 5.582 -3.535 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -3.640 7.076 -2.799 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -1.640 8.253 -3.568 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -0.940 6.760 -4.163 1.00 0.92 H new ATOM 0 HE ARG A 21 -3.542 7.632 -5.318 1.00 1.52 H new ATOM 0 HH11 ARG A 21 -0.042 7.232 -5.624 1.00 1.87 H new ATOM 0 HH12 ARG A 21 -0.061 7.389 -7.384 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -3.556 7.837 -7.576 1.00 2.78 H new ATOM 0 HH22 ARG A 21 -2.045 7.730 -8.484 1.00 2.78 H new ATOM 365 N HIS A 22 -2.344 3.140 -1.774 1.00 0.11 N ATOM 366 CA HIS A 22 -2.662 1.880 -2.414 1.00 0.09 C ATOM 367 C HIS A 22 -3.654 1.080 -1.573 1.00 0.11 C ATOM 368 O HIS A 22 -4.648 0.579 -2.086 1.00 0.15 O ATOM 369 CB HIS A 22 -1.380 1.072 -2.649 1.00 0.11 C ATOM 370 CG HIS A 22 -1.638 -0.344 -3.053 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.765 -0.777 -4.368 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.871 -1.428 -2.274 1.00 0.11 C ATOM 373 CE1 HIS A 22 -2.088 -2.082 -4.337 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.156 -2.488 -3.097 1.00 0.15 N ATOM 0 H HIS A 22 -1.352 3.270 -1.575 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.128 2.088 -3.377 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.788 1.561 -3.422 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.782 1.079 -1.738 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.636 -0.208 -5.205 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.838 -1.453 -1.195 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.264 -2.700 -5.205 1.00 0.21 H new ATOM 382 N LYS A 23 -3.386 0.976 -0.279 1.00 0.13 N ATOM 383 CA LYS A 23 -4.229 0.200 0.624 1.00 0.18 C ATOM 384 C LYS A 23 -5.665 0.705 0.620 1.00 0.17 C ATOM 385 O LYS A 23 -6.604 -0.069 0.831 1.00 0.21 O ATOM 386 CB LYS A 23 -3.678 0.237 2.049 1.00 0.26 C ATOM 387 CG LYS A 23 -2.387 -0.548 2.242 1.00 0.57 C ATOM 388 CD LYS A 23 -2.560 -2.028 1.922 1.00 0.99 C ATOM 389 CE LYS A 23 -3.671 -2.666 2.747 1.00 1.50 C ATOM 390 NZ LYS A 23 -3.453 -2.492 4.206 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.587 1.421 0.172 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.223 -0.829 0.264 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.504 1.275 2.332 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.434 -0.156 2.729 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -1.610 -0.128 1.603 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -2.047 -0.438 3.272 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -2.783 -2.146 0.862 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -1.623 -2.551 2.111 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -4.628 -2.225 2.469 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -3.730 -3.729 2.514 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 -4.164 -3.040 4.731 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -2.502 -2.829 4.457 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -3.540 -1.485 4.452 1.00 1.93 H new ATOM 404 N ARG A 24 -5.840 1.993 0.345 1.00 0.17 N ATOM 405 CA ARG A 24 -7.169 2.586 0.345 1.00 0.23 C ATOM 406 C ARG A 24 -8.003 2.094 -0.837 1.00 0.22 C ATOM 407 O ARG A 24 -9.193 2.403 -0.936 1.00 0.33 O ATOM 408 CB ARG A 24 -7.086 4.114 0.361 1.00 0.34 C ATOM 409 CG ARG A 24 -6.502 4.663 1.653 1.00 0.92 C ATOM 410 CD ARG A 24 -6.600 6.179 1.727 1.00 0.92 C ATOM 411 NE ARG A 24 -5.890 6.838 0.634 1.00 1.57 N ATOM 412 CZ ARG A 24 -4.963 7.781 0.803 1.00 1.89 C ATOM 413 NH1 ARG A 24 -4.564 8.132 2.020 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -4.423 8.367 -0.257 1.00 2.84 N ATOM 0 H ARG A 24 -5.084 2.640 0.121 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.673 2.265 1.257 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.476 4.448 -0.478 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -8.084 4.528 0.215 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -7.026 4.225 2.502 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.457 4.363 1.734 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -7.649 6.474 1.705 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -6.193 6.520 2.679 1.00 0.92 H new ATOM 0 HE ARG A 24 -6.118 6.559 -0.320 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -4.968 7.678 2.840 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -3.854 8.855 2.135 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -4.717 8.096 -1.195 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -3.713 9.089 -0.134 1.00 2.84 H new ATOM 428 N THR A 25 -7.387 1.320 -1.727 1.00 0.21 N ATOM 429 CA THR A 25 -8.128 0.671 -2.794 1.00 0.27 C ATOM 430 C THR A 25 -8.788 -0.599 -2.267 1.00 0.26 C ATOM 431 O THR A 25 -9.891 -0.955 -2.677 1.00 0.34 O ATOM 432 CB THR A 25 -7.239 0.319 -4.007 1.00 0.37 C ATOM 433 OG1 THR A 25 -6.248 -0.649 -3.645 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.557 1.561 -4.559 1.00 1.04 C ATOM 0 H THR A 25 -6.385 1.131 -1.728 1.00 0.21 H new ATOM 0 HA THR A 25 -8.883 1.380 -3.135 1.00 0.27 H new ATOM 0 HB THR A 25 -7.884 -0.102 -4.778 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.806 -0.371 -2.816 1.00 1.28 H new ATOM 0 HG21 THR A 25 -5.937 1.287 -5.412 1.00 1.04 H new ATOM 0 HG22 THR A 25 -7.312 2.280 -4.876 1.00 1.04 H new ATOM 0 HG23 THR A 25 -5.932 2.007 -3.785 1.00 1.04 H new ATOM 442 N HIS A 26 -8.111 -1.268 -1.332 1.00 0.22 N ATOM 443 CA HIS A 26 -8.637 -2.487 -0.732 1.00 0.25 C ATOM 444 C HIS A 26 -9.697 -2.145 0.300 1.00 0.32 C ATOM 445 O HIS A 26 -10.729 -2.810 0.391 1.00 0.40 O ATOM 446 CB HIS A 26 -7.529 -3.298 -0.053 1.00 0.27 C ATOM 447 CG HIS A 26 -6.471 -3.826 -0.970 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.689 -4.793 -1.948 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.144 -3.540 -1.015 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.506 -5.058 -2.536 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.571 -4.322 -1.994 1.00 0.21 N ATOM 0 H HIS A 26 -7.198 -0.983 -0.977 1.00 0.22 H new ATOM 0 HA HIS A 26 -9.072 -3.086 -1.532 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -7.053 -2.672 0.702 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -7.985 -4.138 0.471 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.584 -5.224 -2.178 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.628 -2.824 -0.392 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.353 -5.770 -3.334 1.00 0.26 H new