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 -157:sc= 1 USER MOD Set 1.2: A 9 CYS SG : rot -151:sc= 0.477 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.572 X(o=1,f=0.92) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.104 K(o=1,f=0.17) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.46 USER MOD Set 2.2: A 20 GLN : amide:sc= 0.503 X(o=0.96,f=0.51) 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= 0.0163 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0934) USER MOD Single : A 25 THR OG1 : rot -49:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.219 -2.018 2.064 1.00 0.48 N ATOM 28 CA PRO A 2 10.119 -1.568 1.224 1.00 0.37 C ATOM 29 C PRO A 2 8.777 -1.578 1.946 1.00 0.31 C ATOM 30 O PRO A 2 8.590 -2.276 2.947 1.00 0.43 O ATOM 31 CB PRO A 2 10.122 -2.587 0.090 1.00 0.45 C ATOM 32 CG PRO A 2 10.602 -3.852 0.720 1.00 0.58 C ATOM 33 CD PRO A 2 11.502 -3.454 1.872 1.00 0.63 C ATOM 0 HA PRO A 2 10.248 -0.535 0.902 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.126 -2.709 -0.335 1.00 0.45 H new ATOM 0 HB3 PRO A 2 10.779 -2.275 -0.722 1.00 0.45 H new ATOM 0 HG2 PRO A 2 9.762 -4.450 1.074 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.145 -4.461 -0.002 1.00 0.58 H new ATOM 0 HD2 PRO A 2 11.278 -4.029 2.771 1.00 0.63 H new ATOM 0 HD3 PRO A 2 12.552 -3.626 1.636 1.00 0.63 H new ATOM 41 N PHE A 3 7.852 -0.792 1.431 1.00 0.19 N ATOM 42 CA PHE A 3 6.500 -0.746 1.945 1.00 0.16 C ATOM 43 C PHE A 3 5.610 -1.605 1.061 1.00 0.15 C ATOM 44 O PHE A 3 5.077 -1.135 0.058 1.00 0.18 O ATOM 45 CB PHE A 3 5.999 0.697 1.972 1.00 0.14 C ATOM 46 CG PHE A 3 6.808 1.600 2.858 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.833 2.363 2.330 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.545 1.681 4.215 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.584 3.193 3.141 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.290 2.508 5.030 1.00 0.25 C ATOM 51 CZ PHE A 3 8.295 3.274 4.499 1.00 0.21 C ATOM 0 H PHE A 3 8.019 -0.167 0.643 1.00 0.19 H new ATOM 0 HA PHE A 3 6.477 -1.132 2.964 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.008 1.095 0.957 1.00 0.14 H new ATOM 0 HB3 PHE A 3 4.962 0.706 2.308 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.049 2.310 1.273 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.747 1.090 4.640 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.391 3.776 2.722 1.00 0.17 H new ATOM 0 HE2 PHE A 3 7.081 2.552 6.089 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.861 3.939 5.134 1.00 0.21 H new ATOM 80 N CYS A 5 2.469 -4.098 0.001 1.00 0.13 N ATOM 81 CA CYS A 5 1.064 -4.382 0.231 1.00 0.18 C ATOM 82 C CYS A 5 0.882 -5.790 0.799 1.00 0.29 C ATOM 83 O CYS A 5 1.495 -6.747 0.319 1.00 0.33 O ATOM 84 CB CYS A 5 0.280 -4.230 -1.074 1.00 0.13 C ATOM 85 SG CYS A 5 -1.398 -4.883 -0.988 1.00 0.20 S ATOM 0 HA CYS A 5 0.681 -3.669 0.960 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.237 -3.174 -1.341 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.819 -4.739 -1.873 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.813 -5.171 -2.186 1.00 0.20 H new ATOM 90 N THR A 6 0.043 -5.910 1.821 1.00 0.42 N ATOM 91 CA THR A 6 -0.158 -7.179 2.506 1.00 0.57 C ATOM 92 C THR A 6 -1.548 -7.762 2.249 1.00 0.46 C ATOM 93 O THR A 6 -2.056 -8.553 3.049 1.00 0.49 O ATOM 94 CB THR A 6 0.044 -7.007 4.023 1.00 0.85 C ATOM 95 OG1 THR A 6 -0.717 -5.881 4.491 1.00 1.31 O ATOM 96 CG2 THR A 6 1.516 -6.808 4.357 1.00 1.22 C ATOM 0 H THR A 6 -0.511 -5.139 2.194 1.00 0.42 H new ATOM 0 HA THR A 6 0.581 -7.874 2.106 1.00 0.57 H new ATOM 0 HB THR A 6 -0.302 -7.913 4.520 1.00 0.85 H new ATOM 0 HG1 THR A 6 -0.587 -5.777 5.457 1.00 1.31 H new ATOM 0 HG21 THR A 6 1.632 -6.689 5.434 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.085 -7.676 4.025 1.00 1.22 H new ATOM 0 HG23 THR A 6 1.886 -5.916 3.852 1.00 1.22 H new ATOM 104 N TRP A 7 -2.165 -7.380 1.139 1.00 0.44 N ATOM 105 CA TRP A 7 -3.494 -7.872 0.818 1.00 0.38 C ATOM 106 C TRP A 7 -3.426 -8.923 -0.285 1.00 0.51 C ATOM 107 O TRP A 7 -3.456 -8.600 -1.473 1.00 0.61 O ATOM 108 CB TRP A 7 -4.401 -6.723 0.394 1.00 0.39 C ATOM 109 CG TRP A 7 -5.845 -7.111 0.315 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.472 -7.723 -0.727 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.842 -6.904 1.319 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.798 -7.915 -0.433 1.00 0.57 N ATOM 113 CE2 TRP A 7 -8.051 -7.418 0.818 1.00 0.59 C ATOM 114 CE3 TRP A 7 -6.829 -6.335 2.593 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -9.234 -7.380 1.546 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -8.004 -6.296 3.316 1.00 0.78 C ATOM 117 CH2 TRP A 7 -9.193 -6.816 2.791 1.00 0.82 C ATOM 0 H TRP A 7 -1.770 -6.737 0.453 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.911 -8.334 1.713 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -4.290 -5.901 1.101 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -4.077 -6.353 -0.579 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -5.995 -8.015 -1.651 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.484 -8.356 -1.046 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -5.916 -5.932 3.006 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -10.152 -7.781 1.143 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -8.006 -5.857 4.303 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -10.096 -6.771 3.381 1.00 0.82 H new ATOM 146 N CYS A 9 -2.340 -9.648 -3.910 1.00 0.41 N ATOM 147 CA CYS A 9 -1.743 -8.382 -4.277 1.00 0.30 C ATOM 148 C CYS A 9 -0.542 -8.104 -3.375 1.00 0.26 C ATOM 149 O CYS A 9 -0.609 -8.310 -2.163 1.00 0.34 O ATOM 150 CB CYS A 9 -2.782 -7.270 -4.160 1.00 0.29 C ATOM 151 SG CYS A 9 -2.166 -5.634 -4.586 1.00 0.23 S ATOM 0 HA CYS A 9 -1.398 -8.422 -5.310 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.626 -7.508 -4.807 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.160 -7.248 -3.138 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.825 -4.735 -3.918 1.00 0.23 H new ATOM 156 N GLY A 10 0.556 -7.659 -3.964 1.00 0.25 N ATOM 157 CA GLY A 10 1.762 -7.444 -3.199 1.00 0.27 C ATOM 158 C GLY A 10 2.656 -6.397 -3.817 1.00 0.21 C ATOM 159 O GLY A 10 3.864 -6.596 -3.941 1.00 0.30 O ATOM 0 H GLY A 10 0.632 -7.443 -4.958 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.497 -7.140 -2.186 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.309 -8.383 -3.117 1.00 0.27 H new ATOM 163 N LYS A 11 2.064 -5.283 -4.218 1.00 0.17 N ATOM 164 CA LYS A 11 2.829 -4.185 -4.786 1.00 0.16 C ATOM 165 C LYS A 11 3.686 -3.540 -3.706 1.00 0.16 C ATOM 166 O LYS A 11 3.205 -3.265 -2.606 1.00 0.21 O ATOM 167 CB LYS A 11 1.902 -3.146 -5.423 1.00 0.24 C ATOM 168 CG LYS A 11 1.095 -3.686 -6.590 1.00 0.75 C ATOM 169 CD LYS A 11 0.429 -2.568 -7.372 1.00 0.58 C ATOM 170 CE LYS A 11 -0.380 -3.112 -8.537 1.00 1.49 C ATOM 171 NZ LYS A 11 -0.959 -2.023 -9.364 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.059 -5.116 -4.161 1.00 0.17 H new ATOM 0 HA LYS A 11 3.478 -4.581 -5.567 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.218 -2.767 -4.663 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.499 -2.300 -5.765 1.00 0.24 H new ATOM 0 HG2 LYS A 11 1.747 -4.256 -7.252 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.336 -4.375 -6.220 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.222 -1.997 -6.710 1.00 0.58 H new ATOM 0 HD3 LYS A 11 1.188 -1.880 -7.744 1.00 0.58 H new ATOM 0 HE2 LYS A 11 0.257 -3.741 -9.159 1.00 1.49 H new ATOM 0 HE3 LYS A 11 -1.182 -3.746 -8.158 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 -1.504 -2.435 -10.148 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 -1.587 -1.437 -8.777 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 -0.193 -1.433 -9.747 1.00 2.05 H new ATOM 185 N ARG A 12 4.956 -3.327 -4.011 1.00 0.14 N ATOM 186 CA ARG A 12 5.874 -2.734 -3.051 1.00 0.17 C ATOM 187 C ARG A 12 6.133 -1.276 -3.398 1.00 0.15 C ATOM 188 O ARG A 12 6.247 -0.914 -4.570 1.00 0.24 O ATOM 189 CB ARG A 12 7.197 -3.512 -3.001 1.00 0.26 C ATOM 190 CG ARG A 12 7.994 -3.453 -4.293 1.00 0.83 C ATOM 191 CD ARG A 12 9.365 -4.090 -4.140 1.00 0.78 C ATOM 192 NE ARG A 12 10.195 -3.867 -5.321 1.00 1.85 N ATOM 193 CZ ARG A 12 11.507 -4.098 -5.369 1.00 2.32 C ATOM 194 NH1 ARG A 12 12.135 -4.619 -4.321 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 12.190 -3.814 -6.469 1.00 3.36 N ATOM 0 H ARG A 12 5.374 -3.555 -4.913 1.00 0.14 H new ATOM 0 HA ARG A 12 5.412 -2.785 -2.065 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.809 -3.118 -2.190 1.00 0.26 H new ATOM 0 HB3 ARG A 12 6.986 -4.554 -2.763 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.443 -3.962 -5.084 1.00 0.83 H new ATOM 0 HG3 ARG A 12 8.108 -2.414 -4.602 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.862 -3.678 -3.262 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.253 -5.161 -3.970 1.00 0.78 H new ATOM 0 HE ARG A 12 9.742 -3.512 -6.163 1.00 1.85 H new ATOM 0 HH11 ARG A 12 11.613 -4.844 -3.474 1.00 2.15 H new ATOM 0 HH12 ARG A 12 13.139 -4.794 -4.363 1.00 2.15 H new ATOM 0 HH21 ARG A 12 11.712 -3.419 -7.279 1.00 3.36 H new ATOM 0 HH22 ARG A 12 13.194 -3.991 -6.506 1.00 3.36 H new ATOM 209 N PHE A 13 6.210 -0.444 -2.375 1.00 0.10 N ATOM 210 CA PHE A 13 6.398 0.983 -2.555 1.00 0.10 C ATOM 211 C PHE A 13 7.604 1.455 -1.756 1.00 0.12 C ATOM 212 O PHE A 13 7.976 0.840 -0.760 1.00 0.18 O ATOM 213 CB PHE A 13 5.140 1.727 -2.106 1.00 0.12 C ATOM 214 CG PHE A 13 3.906 1.284 -2.838 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.517 1.912 -4.007 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.145 0.232 -2.360 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.389 1.500 -4.686 1.00 0.22 C ATOM 218 CE2 PHE A 13 2.017 -0.186 -3.032 1.00 0.20 C ATOM 219 CZ PHE A 13 1.637 0.449 -4.197 1.00 0.21 C ATOM 0 H PHE A 13 6.144 -0.737 -1.400 1.00 0.10 H new ATOM 0 HA PHE A 13 6.577 1.192 -3.610 1.00 0.10 H new ATOM 0 HB2 PHE A 13 4.996 1.574 -1.036 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.283 2.797 -2.259 1.00 0.12 H new ATOM 0 HD1 PHE A 13 4.102 2.734 -4.392 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.439 -0.268 -1.449 1.00 0.16 H new ATOM 0 HE1 PHE A 13 2.094 1.998 -5.598 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.432 -1.008 -2.648 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.753 0.125 -4.726 1.00 0.21 H new ATOM 229 N THR A 14 8.225 2.531 -2.207 1.00 0.15 N ATOM 230 CA THR A 14 9.371 3.095 -1.515 1.00 0.17 C ATOM 231 C THR A 14 8.937 4.185 -0.539 1.00 0.13 C ATOM 232 O THR A 14 9.762 4.778 0.155 1.00 0.24 O ATOM 233 CB THR A 14 10.392 3.672 -2.515 1.00 0.28 C ATOM 234 OG1 THR A 14 9.711 4.451 -3.509 1.00 0.85 O ATOM 235 CG2 THR A 14 11.185 2.564 -3.191 1.00 0.95 C ATOM 0 H THR A 14 7.954 3.033 -3.052 1.00 0.15 H new ATOM 0 HA THR A 14 9.844 2.288 -0.955 1.00 0.17 H new ATOM 0 HB THR A 14 11.088 4.304 -1.963 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.364 4.817 -4.141 1.00 0.85 H new ATOM 0 HG21 THR A 14 11.897 3.001 -3.891 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.723 1.990 -2.437 1.00 0.95 H new ATOM 0 HG23 THR A 14 10.504 1.906 -3.730 1.00 0.95 H new ATOM 243 N ARG A 15 7.635 4.438 -0.487 1.00 0.13 N ATOM 244 CA ARG A 15 7.083 5.467 0.385 1.00 0.18 C ATOM 245 C ARG A 15 5.817 4.951 1.060 1.00 0.14 C ATOM 246 O ARG A 15 4.954 4.347 0.414 1.00 0.13 O ATOM 247 CB ARG A 15 6.770 6.735 -0.416 1.00 0.31 C ATOM 248 CG ARG A 15 7.988 7.373 -1.062 1.00 0.38 C ATOM 249 CD ARG A 15 8.982 7.874 -0.029 1.00 0.91 C ATOM 250 NE ARG A 15 10.196 8.395 -0.650 1.00 1.61 N ATOM 251 CZ ARG A 15 10.693 9.608 -0.422 1.00 2.07 C ATOM 252 NH1 ARG A 15 10.071 10.446 0.398 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 11.815 9.983 -1.018 1.00 3.12 N ATOM 0 H ARG A 15 6.938 3.941 -1.042 1.00 0.13 H new ATOM 0 HA ARG A 15 7.821 5.711 1.149 1.00 0.18 H new ATOM 0 HB2 ARG A 15 6.045 6.492 -1.193 1.00 0.31 H new ATOM 0 HB3 ARG A 15 6.298 7.463 0.244 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.476 6.647 -1.712 1.00 0.38 H new ATOM 0 HG3 ARG A 15 7.671 8.203 -1.693 1.00 0.38 H new ATOM 0 HD2 ARG A 15 8.518 8.656 0.572 1.00 0.91 H new ATOM 0 HD3 ARG A 15 9.241 7.061 0.649 1.00 0.91 H new ATOM 0 HE ARG A 15 10.696 7.790 -1.301 1.00 1.61 H new ATOM 0 HH11 ARG A 15 9.206 10.162 0.858 1.00 1.87 H new ATOM 0 HH12 ARG A 15 10.458 11.374 0.568 1.00 1.87 H new ATOM 0 HH21 ARG A 15 12.296 9.342 -1.650 1.00 3.12 H new ATOM 0 HH22 ARG A 15 12.198 10.912 -0.845 1.00 3.12 H new ATOM 267 N SER A 16 5.723 5.192 2.364 1.00 0.15 N ATOM 268 CA SER A 16 4.603 4.709 3.160 1.00 0.14 C ATOM 269 C SER A 16 3.298 5.343 2.699 1.00 0.12 C ATOM 270 O SER A 16 2.264 4.689 2.681 1.00 0.15 O ATOM 271 CB SER A 16 4.829 5.000 4.649 1.00 0.22 C ATOM 272 OG SER A 16 3.789 4.455 5.447 1.00 1.22 O ATOM 0 H SER A 16 6.415 5.723 2.893 1.00 0.15 H new ATOM 0 HA SER A 16 4.535 3.630 3.020 1.00 0.14 H new ATOM 0 HB2 SER A 16 5.786 4.583 4.962 1.00 0.22 H new ATOM 0 HB3 SER A 16 4.884 6.077 4.807 1.00 0.22 H new ATOM 0 HG SER A 16 3.961 4.655 6.391 1.00 1.22 H new ATOM 278 N ASP A 17 3.361 6.610 2.315 1.00 0.14 N ATOM 279 CA ASP A 17 2.185 7.333 1.847 1.00 0.19 C ATOM 280 C ASP A 17 1.668 6.745 0.538 1.00 0.16 C ATOM 281 O ASP A 17 0.459 6.699 0.304 1.00 0.18 O ATOM 282 CB ASP A 17 2.500 8.826 1.693 1.00 0.28 C ATOM 283 CG ASP A 17 3.769 9.097 0.907 1.00 1.40 C ATOM 284 OD1 ASP A 17 3.676 9.668 -0.203 1.00 2.04 O ATOM 285 OD2 ASP A 17 4.860 8.718 1.378 1.00 2.15 O1- ATOM 0 H ASP A 17 4.219 7.162 2.318 1.00 0.14 H new ATOM 0 HA ASP A 17 1.397 7.225 2.593 1.00 0.19 H new ATOM 0 HB2 ASP A 17 1.663 9.317 1.197 1.00 0.28 H new ATOM 0 HB3 ASP A 17 2.592 9.274 2.682 1.00 0.28 H new ATOM 290 N GLU A 18 2.584 6.269 -0.297 1.00 0.15 N ATOM 291 CA GLU A 18 2.212 5.569 -1.519 1.00 0.16 C ATOM 292 C GLU A 18 1.473 4.284 -1.174 1.00 0.11 C ATOM 293 O GLU A 18 0.406 3.998 -1.724 1.00 0.13 O ATOM 294 CB GLU A 18 3.450 5.239 -2.355 1.00 0.25 C ATOM 295 CG GLU A 18 4.157 6.452 -2.928 1.00 0.40 C ATOM 296 CD GLU A 18 3.315 7.199 -3.940 1.00 1.31 C ATOM 297 OE1 GLU A 18 2.928 8.350 -3.667 1.00 2.28 O ATOM 298 OE2 GLU A 18 3.031 6.633 -5.015 1.00 1.61 O1- ATOM 0 H GLU A 18 3.590 6.355 -0.150 1.00 0.15 H new ATOM 0 HA GLU A 18 1.561 6.220 -2.102 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.153 4.681 -1.737 1.00 0.25 H new ATOM 0 HB3 GLU A 18 3.156 4.583 -3.175 1.00 0.25 H new ATOM 0 HG2 GLU A 18 4.425 7.128 -2.116 1.00 0.40 H new ATOM 0 HG3 GLU A 18 5.087 6.135 -3.399 1.00 0.40 H new ATOM 305 N LEU A 19 2.038 3.524 -0.241 1.00 0.11 N ATOM 306 CA LEU A 19 1.436 2.270 0.188 1.00 0.12 C ATOM 307 C LEU A 19 0.087 2.508 0.851 1.00 0.12 C ATOM 308 O LEU A 19 -0.844 1.742 0.650 1.00 0.14 O ATOM 309 CB LEU A 19 2.358 1.520 1.151 1.00 0.14 C ATOM 310 CG LEU A 19 1.735 0.275 1.795 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.337 -0.741 0.734 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.692 -0.350 2.797 1.00 0.17 C ATOM 0 H LEU A 19 2.912 3.756 0.231 1.00 0.11 H new ATOM 0 HA LEU A 19 1.286 1.660 -0.703 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.258 1.222 0.613 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.670 2.204 1.941 1.00 0.14 H new ATOM 0 HG LEU A 19 0.836 0.585 2.327 1.00 0.15 H new ATOM 0 HD11 LEU A 19 0.898 -1.615 1.214 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.609 -0.294 0.057 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.219 -1.042 0.170 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.229 -1.231 3.241 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.612 -0.640 2.289 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.922 0.373 3.580 1.00 0.17 H new ATOM 324 N GLN A 20 -0.013 3.566 1.642 1.00 0.15 N ATOM 325 CA GLN A 20 -1.260 3.897 2.320 1.00 0.19 C ATOM 326 C GLN A 20 -2.352 4.209 1.307 1.00 0.15 C ATOM 327 O GLN A 20 -3.485 3.733 1.429 1.00 0.16 O ATOM 328 CB GLN A 20 -1.063 5.080 3.267 1.00 0.27 C ATOM 329 CG GLN A 20 -0.143 4.773 4.440 1.00 1.15 C ATOM 330 CD GLN A 20 0.119 5.981 5.313 1.00 1.67 C ATOM 331 OE1 GLN A 20 -0.736 6.857 5.459 1.00 2.11 O ATOM 332 NE2 GLN A 20 1.308 6.047 5.886 1.00 2.50 N ATOM 0 H GLN A 20 0.754 4.211 1.831 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.567 3.032 2.908 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.655 5.920 2.706 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -2.034 5.394 3.650 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -0.586 3.982 5.046 1.00 1.15 H new ATOM 0 HG3 GLN A 20 0.805 4.392 4.062 1.00 1.15 H new ATOM 0 HE21 GLN A 20 1.987 5.300 5.739 1.00 2.50 H new ATOM 0 HE22 GLN A 20 1.547 6.845 6.475 1.00 2.50 H new ATOM 341 N ARG A 21 -2.003 4.996 0.295 1.00 0.15 N ATOM 342 CA ARG A 21 -2.940 5.312 -0.773 1.00 0.19 C ATOM 343 C ARG A 21 -3.380 4.031 -1.470 1.00 0.14 C ATOM 344 O ARG A 21 -4.574 3.796 -1.672 1.00 0.16 O ATOM 345 CB ARG A 21 -2.304 6.263 -1.786 1.00 0.28 C ATOM 346 CG ARG A 21 -3.290 6.816 -2.803 1.00 0.90 C ATOM 347 CD ARG A 21 -2.588 7.684 -3.836 1.00 0.92 C ATOM 348 NE ARG A 21 -1.667 6.905 -4.664 1.00 1.52 N ATOM 349 CZ ARG A 21 -0.342 7.056 -4.654 1.00 1.91 C ATOM 350 NH1 ARG A 21 0.225 7.937 -3.841 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 0.416 6.317 -5.449 1.00 2.78 N ATOM 0 H ARG A 21 -1.083 5.424 0.193 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.810 5.803 -0.337 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.841 7.093 -1.252 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -1.507 5.739 -2.313 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.801 5.993 -3.303 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -4.054 7.401 -2.291 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -3.331 8.165 -4.472 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -2.039 8.479 -3.331 1.00 0.92 H new ATOM 0 HE ARG A 21 -2.063 6.202 -5.288 1.00 1.52 H new ATOM 0 HH11 ARG A 21 -0.353 8.503 -3.219 1.00 1.87 H new ATOM 0 HH12 ARG A 21 1.239 8.049 -3.837 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -0.013 5.631 -6.070 1.00 2.78 H new ATOM 0 HH22 ARG A 21 1.429 6.433 -5.440 1.00 2.78 H new ATOM 365 N HIS A 22 -2.403 3.194 -1.812 1.00 0.11 N ATOM 366 CA HIS A 22 -2.674 1.915 -2.445 1.00 0.09 C ATOM 367 C HIS A 22 -3.554 1.046 -1.549 1.00 0.11 C ATOM 368 O HIS A 22 -4.511 0.433 -2.008 1.00 0.15 O ATOM 369 CB HIS A 22 -1.366 1.176 -2.756 1.00 0.11 C ATOM 370 CG HIS A 22 -1.599 -0.229 -3.210 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.751 -0.599 -4.539 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.818 -1.350 -2.475 1.00 0.11 C ATOM 373 CE1 HIS A 22 -2.076 -1.900 -4.563 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.124 -2.368 -3.344 1.00 0.15 N ATOM 0 H HIS A 22 -1.413 3.384 -1.658 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.201 2.109 -3.379 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.820 1.718 -3.528 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.736 1.168 -1.866 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.636 0.008 -5.350 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.762 -1.427 -1.399 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.269 -2.475 -5.457 1.00 0.21 H new ATOM 382 N LYS A 23 -3.205 0.997 -0.276 1.00 0.13 N ATOM 383 CA LYS A 23 -3.913 0.194 0.709 1.00 0.18 C ATOM 384 C LYS A 23 -5.396 0.537 0.717 1.00 0.17 C ATOM 385 O LYS A 23 -6.247 -0.331 0.921 1.00 0.21 O ATOM 386 CB LYS A 23 -3.297 0.439 2.089 1.00 0.26 C ATOM 387 CG LYS A 23 -3.896 -0.378 3.220 1.00 0.57 C ATOM 388 CD LYS A 23 -3.668 -1.867 3.030 1.00 0.99 C ATOM 389 CE LYS A 23 -3.767 -2.613 4.350 1.00 1.50 C ATOM 390 NZ LYS A 23 -5.015 -2.288 5.094 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.416 1.517 0.108 1.00 0.13 H new ATOM 0 HA LYS A 23 -3.817 -0.861 0.451 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -2.229 0.227 2.035 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -3.400 1.496 2.332 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -3.458 -0.062 4.167 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -4.966 -0.180 3.283 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -4.403 -2.263 2.330 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -2.685 -2.033 2.589 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -3.729 -3.686 4.161 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -2.904 -2.367 4.969 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 -5.138 -2.961 5.877 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -4.951 -1.322 5.475 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -5.830 -2.353 4.451 1.00 1.93 H new ATOM 404 N ARG A 24 -5.700 1.800 0.441 1.00 0.17 N ATOM 405 CA ARG A 24 -7.074 2.276 0.459 1.00 0.23 C ATOM 406 C ARG A 24 -7.868 1.782 -0.756 1.00 0.22 C ATOM 407 O ARG A 24 -9.049 2.104 -0.899 1.00 0.33 O ATOM 408 CB ARG A 24 -7.101 3.802 0.549 1.00 0.34 C ATOM 409 CG ARG A 24 -6.624 4.322 1.896 1.00 0.92 C ATOM 410 CD ARG A 24 -6.578 5.840 1.935 1.00 0.92 C ATOM 411 NE ARG A 24 -6.200 6.335 3.260 1.00 1.57 N ATOM 412 CZ ARG A 24 -5.756 7.566 3.501 1.00 1.89 C ATOM 413 NH1 ARG A 24 -5.599 8.428 2.505 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -5.468 7.938 4.743 1.00 2.84 N ATOM 0 H ARG A 24 -5.010 2.512 0.202 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.559 1.863 1.343 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.474 4.219 -0.239 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -8.117 4.154 0.368 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -7.288 3.959 2.681 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.632 3.923 2.108 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -5.865 6.202 1.194 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -7.554 6.241 1.661 1.00 0.92 H new ATOM 0 HE ARG A 24 -6.282 5.695 4.050 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -5.819 8.148 1.549 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -5.258 9.370 2.695 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -5.587 7.280 5.513 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -5.128 8.882 4.927 1.00 2.84 H new ATOM 428 N THR A 25 -7.229 1.003 -1.630 1.00 0.21 N ATOM 429 CA THR A 25 -7.948 0.347 -2.714 1.00 0.27 C ATOM 430 C THR A 25 -8.629 -0.905 -2.181 1.00 0.26 C ATOM 431 O THR A 25 -9.693 -1.305 -2.658 1.00 0.34 O ATOM 432 CB THR A 25 -7.034 -0.053 -3.895 1.00 0.37 C ATOM 433 OG1 THR A 25 -6.083 -1.042 -3.481 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.298 1.151 -4.459 1.00 1.04 C ATOM 0 H THR A 25 -6.227 0.815 -1.607 1.00 0.21 H new ATOM 0 HA THR A 25 -8.675 1.067 -3.091 1.00 0.27 H new ATOM 0 HB THR A 25 -7.672 -0.467 -4.676 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.647 -0.750 -2.653 1.00 1.28 H new ATOM 0 HG21 THR A 25 -5.664 0.835 -5.288 1.00 1.04 H new ATOM 0 HG22 THR A 25 -7.021 1.885 -4.815 1.00 1.04 H new ATOM 0 HG23 THR A 25 -5.680 1.598 -3.680 1.00 1.04 H new ATOM 442 N HIS A 26 -8.001 -1.521 -1.184 1.00 0.22 N ATOM 443 CA HIS A 26 -8.545 -2.717 -0.562 1.00 0.25 C ATOM 444 C HIS A 26 -9.333 -2.334 0.679 1.00 0.32 C ATOM 445 O HIS A 26 -10.478 -2.741 0.861 1.00 0.40 O ATOM 446 CB HIS A 26 -7.434 -3.688 -0.146 1.00 0.27 C ATOM 447 CG HIS A 26 -6.410 -3.997 -1.195 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.657 -4.751 -2.339 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.082 -3.714 -1.210 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.484 -4.908 -2.987 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.534 -4.298 -2.331 1.00 0.21 N ATOM 0 H HIS A 26 -7.113 -1.208 -0.791 1.00 0.22 H new ATOM 0 HA HIS A 26 -9.188 -3.206 -1.294 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -6.923 -3.274 0.723 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -7.895 -4.623 0.171 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.562 -5.118 -2.634 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.549 -3.133 -0.472 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.351 -5.455 -3.909 1.00 0.26 H new