USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 13 CYS SG : rot -135:sc= -0.917 USER MOD Set 1.2: A 16 CYS SG : rot -66:sc= -5.05! USER MOD Set 1.3: A 27 CYS SG : rot 126:sc= -2.57! USER MOD Set 1.4: A 30 CYS SG : rot -12:sc= -2.19! USER MOD Single : A 12 GLN : amide:sc= -0.511 K(o=-0.51,f=-2.9!) USER MOD Single : A 17 THR OG1 : rot 12:sc= 0.671 USER MOD Single : A 20 ASN : amide:sc= -1.65 K(o=-1.6,f=-0.77) USER MOD Single : A 21 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00259) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot -48:sc= -0.28 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.259 0.482 2.466 1.00 0.00 N ATOM 81 CA VAL A 9 -8.281 1.230 1.686 1.00 0.00 C ATOM 82 C VAL A 9 -7.218 0.305 1.104 1.00 0.00 C ATOM 83 O VAL A 9 -7.298 -0.914 1.243 1.00 0.00 O ATOM 84 CB VAL A 9 -7.593 2.313 2.538 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.370 3.619 2.472 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.445 1.843 3.977 1.00 0.00 C ATOM 0 HA VAL A 9 -8.825 1.710 0.873 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.597 2.491 2.133 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.869 4.372 3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.419 3.961 1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.380 3.461 2.850 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.957 2.620 4.565 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.430 1.636 4.395 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.842 0.936 4.003 1.00 0.00 H new ATOM 96 N GLY A 10 -6.220 0.895 0.452 1.00 0.00 N ATOM 97 CA GLY A 10 -5.154 0.108 -0.141 1.00 0.00 C ATOM 98 C GLY A 10 -5.596 -0.613 -1.399 1.00 0.00 C ATOM 99 O GLY A 10 -6.769 -0.958 -1.544 1.00 0.00 O ATOM 0 H GLY A 10 -6.131 1.903 0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.313 0.760 -0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.798 -0.622 0.586 1.00 0.00 H new ATOM 103 N TRP A 11 -4.657 -0.840 -2.309 1.00 0.00 N ATOM 104 CA TRP A 11 -4.957 -1.524 -3.562 1.00 0.00 C ATOM 105 C TRP A 11 -4.706 -3.022 -3.438 1.00 0.00 C ATOM 106 O TRP A 11 -3.593 -3.451 -3.134 1.00 0.00 O ATOM 107 CB TRP A 11 -4.112 -0.945 -4.698 1.00 0.00 C ATOM 108 CG TRP A 11 -2.649 -0.878 -4.376 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.991 0.152 -3.768 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.665 -1.882 -4.646 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.656 -0.151 -3.644 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.431 -1.393 -4.174 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.707 -3.147 -5.239 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.748 -2.126 -4.279 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.535 -3.872 -5.342 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.679 -3.361 -4.864 1.00 0.00 C ATOM 0 H TRP A 11 -3.682 -0.561 -2.204 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.012 -1.369 -3.788 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.252 -1.553 -5.592 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.471 0.057 -4.934 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.452 1.070 -3.434 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.052 0.452 -3.225 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.638 -3.550 -5.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.685 -1.733 -3.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.555 -4.850 -5.799 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.577 -3.953 -4.959 1.00 0.00 H new ATOM 127 N GLN A 12 -5.747 -3.814 -3.675 1.00 0.00 N ATOM 128 CA GLN A 12 -5.638 -5.266 -3.589 1.00 0.00 C ATOM 129 C GLN A 12 -4.716 -5.808 -4.676 1.00 0.00 C ATOM 130 O GLN A 12 -5.018 -5.711 -5.866 1.00 0.00 O ATOM 131 CB GLN A 12 -7.020 -5.910 -3.708 1.00 0.00 C ATOM 132 CG GLN A 12 -7.181 -7.163 -2.862 1.00 0.00 C ATOM 133 CD GLN A 12 -8.621 -7.417 -2.464 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.929 -7.596 -1.285 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.514 -7.434 -3.447 1.00 0.00 N ATOM 0 H GLN A 12 -6.675 -3.475 -3.928 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.211 -5.516 -2.618 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.777 -5.183 -3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.207 -6.160 -4.752 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.804 -8.022 -3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.571 -7.071 -1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.215 -7.281 -4.410 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.499 -7.600 -3.239 1.00 0.00 H new ATOM 144 N CYS A 13 -3.590 -6.378 -4.261 1.00 0.00 N ATOM 145 CA CYS A 13 -2.623 -6.935 -5.198 1.00 0.00 C ATOM 146 C CYS A 13 -3.325 -7.717 -6.304 1.00 0.00 C ATOM 147 O CYS A 13 -4.129 -8.614 -6.049 1.00 0.00 O ATOM 148 CB CYS A 13 -1.634 -7.843 -4.464 1.00 0.00 C ATOM 149 SG CYS A 13 -0.003 -7.968 -5.266 1.00 0.00 S ATOM 0 H CYS A 13 -3.325 -6.466 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.077 -6.108 -5.653 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.500 -7.470 -3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.065 -8.841 -4.383 1.00 0.00 H new ATOM 0 HG CYS A 13 0.374 -9.212 -5.292 1.00 0.00 H new ATOM 154 N PRO A 14 -3.016 -7.372 -7.562 1.00 0.00 N ATOM 155 CA PRO A 14 -3.605 -8.030 -8.732 1.00 0.00 C ATOM 156 C PRO A 14 -3.112 -9.463 -8.901 1.00 0.00 C ATOM 157 O PRO A 14 -3.432 -10.127 -9.885 1.00 0.00 O ATOM 158 CB PRO A 14 -3.135 -7.161 -9.902 1.00 0.00 C ATOM 159 CG PRO A 14 -1.880 -6.520 -9.418 1.00 0.00 C ATOM 160 CD PRO A 14 -2.065 -6.312 -7.940 1.00 0.00 C ATOM 0 HA PRO A 14 -4.689 -8.110 -8.651 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.954 -7.762 -10.794 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.884 -6.415 -10.167 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.016 -7.154 -9.618 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.705 -5.572 -9.927 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.123 -6.406 -7.400 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.461 -5.320 -7.720 1.00 0.00 H new ATOM 168 N GLY A 15 -2.332 -9.934 -7.932 1.00 0.00 N ATOM 169 CA GLY A 15 -1.808 -11.285 -7.993 1.00 0.00 C ATOM 170 C GLY A 15 -2.124 -12.086 -6.745 1.00 0.00 C ATOM 171 O GLY A 15 -2.565 -13.233 -6.829 1.00 0.00 O ATOM 0 H GLY A 15 -2.054 -9.403 -7.106 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.224 -11.794 -8.863 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.728 -11.247 -8.133 1.00 0.00 H new ATOM 175 N CYS A 16 -1.898 -11.482 -5.584 1.00 0.00 N ATOM 176 CA CYS A 16 -2.159 -12.147 -4.312 1.00 0.00 C ATOM 177 C CYS A 16 -3.315 -11.476 -3.576 1.00 0.00 C ATOM 178 O CYS A 16 -3.619 -11.817 -2.432 1.00 0.00 O ATOM 179 CB CYS A 16 -0.904 -12.130 -3.437 1.00 0.00 C ATOM 180 SG CYS A 16 -0.531 -10.505 -2.702 1.00 0.00 S ATOM 0 H CYS A 16 -1.535 -10.533 -5.497 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.434 -13.181 -4.520 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.022 -12.860 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.052 -12.450 -4.037 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.224 -9.663 -3.644 1.00 0.00 H new ATOM 185 N THR A 17 -3.957 -10.521 -4.239 1.00 0.00 N ATOM 186 CA THR A 17 -5.079 -9.802 -3.649 1.00 0.00 C ATOM 187 C THR A 17 -4.777 -9.398 -2.210 1.00 0.00 C ATOM 188 O THR A 17 -5.619 -9.545 -1.324 1.00 0.00 O ATOM 189 CB THR A 17 -6.365 -10.649 -3.673 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.192 -11.824 -2.873 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.724 -11.047 -5.096 1.00 0.00 C ATOM 0 H THR A 17 -3.719 -10.227 -5.186 1.00 0.00 H new ATOM 0 HA THR A 17 -5.232 -8.906 -4.251 1.00 0.00 H new ATOM 0 HB THR A 17 -7.178 -10.048 -3.265 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.377 -11.737 -2.336 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.636 -11.645 -5.088 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.883 -10.151 -5.695 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.911 -11.632 -5.526 1.00 0.00 H new ATOM 199 N PHE A 18 -3.571 -8.887 -1.985 1.00 0.00 N ATOM 200 CA PHE A 18 -3.158 -8.462 -0.653 1.00 0.00 C ATOM 201 C PHE A 18 -3.350 -6.958 -0.478 1.00 0.00 C ATOM 202 O PHE A 18 -2.433 -6.173 -0.720 1.00 0.00 O ATOM 203 CB PHE A 18 -1.694 -8.833 -0.407 1.00 0.00 C ATOM 204 CG PHE A 18 -1.160 -8.330 0.904 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.617 -8.858 2.101 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.202 -7.330 0.940 1.00 0.00 C ATOM 207 CE1 PHE A 18 -1.128 -8.398 3.310 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.291 -6.867 2.145 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.173 -7.401 3.331 1.00 0.00 C ATOM 0 H PHE A 18 -2.863 -8.757 -2.708 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.783 -8.978 0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.592 -9.918 -0.440 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.085 -8.431 -1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.364 -9.638 2.090 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.164 -6.907 0.016 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.492 -8.818 4.236 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.039 -6.088 2.159 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.211 -7.039 4.274 1.00 0.00 H new ATOM 219 N ILE A 19 -4.547 -6.565 -0.057 1.00 0.00 N ATOM 220 CA ILE A 19 -4.859 -5.157 0.151 1.00 0.00 C ATOM 221 C ILE A 19 -3.633 -4.386 0.627 1.00 0.00 C ATOM 222 O ILE A 19 -3.357 -4.316 1.824 1.00 0.00 O ATOM 223 CB ILE A 19 -5.994 -4.977 1.176 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.283 -5.623 0.662 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.215 -3.500 1.468 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.997 -4.796 -0.385 1.00 0.00 C ATOM 0 H ILE A 19 -5.317 -7.202 0.147 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.183 -4.761 -0.811 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.707 -5.472 2.104 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.048 -6.601 0.242 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.956 -5.790 1.503 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.020 -3.389 2.194 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.300 -3.068 1.873 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.484 -2.983 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.901 -5.314 -0.704 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.264 -3.827 0.037 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.341 -4.650 -1.243 1.00 0.00 H new ATOM 238 N ASN A 20 -2.900 -3.808 -0.319 1.00 0.00 N ATOM 239 CA ASN A 20 -1.702 -3.041 0.003 1.00 0.00 C ATOM 240 C ASN A 20 -2.037 -1.565 0.196 1.00 0.00 C ATOM 241 O ASN A 20 -2.802 -0.984 -0.576 1.00 0.00 O ATOM 242 CB ASN A 20 -0.657 -3.198 -1.103 1.00 0.00 C ATOM 243 CG ASN A 20 0.165 -4.463 -0.947 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.999 -4.567 -0.047 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.068 -5.432 -1.824 1.00 0.00 N ATOM 0 H ASN A 20 -3.115 -3.856 -1.315 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.293 -3.428 0.936 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.156 -3.210 -2.072 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.007 -2.334 -1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.454 -6.307 -1.768 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.769 -5.302 -2.554 1.00 0.00 H new ATOM 252 N LYS A 21 -1.460 -0.962 1.229 1.00 0.00 N ATOM 253 CA LYS A 21 -1.694 0.446 1.524 1.00 0.00 C ATOM 254 C LYS A 21 -1.643 1.284 0.250 1.00 0.00 C ATOM 255 O LYS A 21 -0.908 0.983 -0.690 1.00 0.00 O ATOM 256 CB LYS A 21 -0.658 0.959 2.526 1.00 0.00 C ATOM 257 CG LYS A 21 -0.782 0.332 3.904 1.00 0.00 C ATOM 258 CD LYS A 21 0.117 1.024 4.915 1.00 0.00 C ATOM 259 CE LYS A 21 -0.494 2.328 5.403 1.00 0.00 C ATOM 260 NZ LYS A 21 -1.564 2.096 6.413 1.00 0.00 N ATOM 0 H LYS A 21 -0.825 -1.428 1.878 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.688 0.539 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.341 0.763 2.136 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.758 2.041 2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.818 0.388 4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.522 -0.725 3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.289 0.362 5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.089 1.223 4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.285 2.954 5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.907 2.875 4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.932 3.010 6.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.336 1.549 5.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.172 1.567 7.218 1.00 0.00 H new ATOM 274 N PRO A 22 -2.441 2.362 0.217 1.00 0.00 N ATOM 275 CA PRO A 22 -2.503 3.266 -0.935 1.00 0.00 C ATOM 276 C PRO A 22 -1.226 4.084 -1.098 1.00 0.00 C ATOM 277 O PRO A 22 -1.097 4.873 -2.036 1.00 0.00 O ATOM 278 CB PRO A 22 -3.685 4.180 -0.605 1.00 0.00 C ATOM 279 CG PRO A 22 -3.779 4.157 0.882 1.00 0.00 C ATOM 280 CD PRO A 22 -3.344 2.781 1.303 1.00 0.00 C ATOM 0 HA PRO A 22 -2.615 2.724 -1.874 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.519 5.192 -0.975 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.605 3.819 -1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.140 4.921 1.325 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.797 4.362 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.834 2.798 2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.193 2.104 1.404 1.00 0.00 H new ATOM 288 N THR A 23 -0.284 3.892 -0.181 1.00 0.00 N ATOM 289 CA THR A 23 0.982 4.613 -0.223 1.00 0.00 C ATOM 290 C THR A 23 2.115 3.707 -0.690 1.00 0.00 C ATOM 291 O THR A 23 3.183 4.182 -1.078 1.00 0.00 O ATOM 292 CB THR A 23 1.343 5.197 1.156 1.00 0.00 C ATOM 293 OG1 THR A 23 1.417 4.148 2.128 1.00 0.00 O ATOM 294 CG2 THR A 23 0.313 6.228 1.593 1.00 0.00 C ATOM 0 H THR A 23 -0.374 3.243 0.601 1.00 0.00 H new ATOM 0 HA THR A 23 0.856 5.430 -0.934 1.00 0.00 H new ATOM 0 HB THR A 23 2.313 5.687 1.076 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.649 4.527 3.001 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.589 6.627 2.569 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.279 7.040 0.866 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.668 5.758 1.657 1.00 0.00 H new ATOM 302 N ARG A 24 1.876 2.400 -0.652 1.00 0.00 N ATOM 303 CA ARG A 24 2.877 1.427 -1.072 1.00 0.00 C ATOM 304 C ARG A 24 2.591 0.927 -2.485 1.00 0.00 C ATOM 305 O ARG A 24 1.709 0.099 -2.710 1.00 0.00 O ATOM 306 CB ARG A 24 2.912 0.247 -0.099 1.00 0.00 C ATOM 307 CG ARG A 24 4.209 -0.543 -0.145 1.00 0.00 C ATOM 308 CD ARG A 24 4.047 -1.919 0.481 1.00 0.00 C ATOM 309 NE ARG A 24 5.320 -2.462 0.948 1.00 0.00 N ATOM 310 CZ ARG A 24 6.304 -2.830 0.136 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.162 -2.715 -1.177 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.433 -3.315 0.637 1.00 0.00 N ATOM 0 H ARG A 24 0.997 1.991 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 24 3.849 1.920 -1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.759 0.618 0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.081 -0.422 -0.323 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.535 -0.649 -1.180 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.990 0.007 0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.351 -1.857 1.317 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.609 -2.600 -0.249 1.00 0.00 H new ATOM 0 HE ARG A 24 5.461 -2.564 1.953 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.295 -2.343 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.919 -2.998 -1.799 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.546 -3.405 1.647 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.188 -3.597 0.012 1.00 0.00 H new ATOM 326 N PRO A 25 3.354 1.442 -3.460 1.00 0.00 N ATOM 327 CA PRO A 25 3.201 1.063 -4.868 1.00 0.00 C ATOM 328 C PRO A 25 3.654 -0.369 -5.135 1.00 0.00 C ATOM 329 O PRO A 25 3.657 -0.826 -6.277 1.00 0.00 O ATOM 330 CB PRO A 25 4.105 2.056 -5.603 1.00 0.00 C ATOM 331 CG PRO A 25 5.126 2.457 -4.595 1.00 0.00 C ATOM 332 CD PRO A 25 4.425 2.434 -3.265 1.00 0.00 C ATOM 0 HA PRO A 25 2.160 1.096 -5.188 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.569 1.597 -6.476 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.540 2.918 -5.958 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.972 1.770 -4.602 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.520 3.450 -4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.100 2.143 -2.460 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.023 3.413 -3.006 1.00 0.00 H new ATOM 340 N GLY A 26 4.036 -1.072 -4.073 1.00 0.00 N ATOM 341 CA GLY A 26 4.485 -2.444 -4.215 1.00 0.00 C ATOM 342 C GLY A 26 3.752 -3.393 -3.287 1.00 0.00 C ATOM 343 O GLY A 26 3.060 -2.960 -2.365 1.00 0.00 O ATOM 0 H GLY A 26 4.042 -0.716 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.340 -2.765 -5.246 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.555 -2.496 -4.012 1.00 0.00 H new ATOM 347 N CYS A 27 3.901 -4.690 -3.532 1.00 0.00 N ATOM 348 CA CYS A 27 3.246 -5.704 -2.713 1.00 0.00 C ATOM 349 C CYS A 27 4.196 -6.237 -1.645 1.00 0.00 C ATOM 350 O CYS A 27 5.411 -6.062 -1.737 1.00 0.00 O ATOM 351 CB CYS A 27 2.750 -6.855 -3.590 1.00 0.00 C ATOM 352 SG CYS A 27 2.547 -8.432 -2.702 1.00 0.00 S ATOM 0 H CYS A 27 4.470 -5.064 -4.291 1.00 0.00 H new ATOM 0 HA CYS A 27 2.393 -5.240 -2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.795 -6.574 -4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.452 -7.000 -4.411 1.00 0.00 H new ATOM 0 HG CYS A 27 1.344 -8.886 -2.893 1.00 0.00 H new ATOM 357 N GLU A 28 3.633 -6.888 -0.632 1.00 0.00 N ATOM 358 CA GLU A 28 4.430 -7.446 0.454 1.00 0.00 C ATOM 359 C GLU A 28 4.539 -8.963 0.325 1.00 0.00 C ATOM 360 O GLU A 28 5.598 -9.542 0.568 1.00 0.00 O ATOM 361 CB GLU A 28 3.815 -7.082 1.807 1.00 0.00 C ATOM 362 CG GLU A 28 4.574 -7.651 2.994 1.00 0.00 C ATOM 363 CD GLU A 28 6.071 -7.433 2.888 1.00 0.00 C ATOM 364 OE1 GLU A 28 6.749 -8.266 2.251 1.00 0.00 O ATOM 365 OE2 GLU A 28 6.564 -6.429 3.444 1.00 0.00 O ATOM 0 H GLU A 28 2.629 -7.042 -0.541 1.00 0.00 H new ATOM 0 HA GLU A 28 5.431 -7.020 0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.776 -5.997 1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.787 -7.442 1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.207 -7.189 3.910 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.371 -8.719 3.072 1.00 0.00 H new ATOM 372 N MET A 29 3.437 -9.599 -0.058 1.00 0.00 N ATOM 373 CA MET A 29 3.409 -11.048 -0.221 1.00 0.00 C ATOM 374 C MET A 29 4.231 -11.475 -1.433 1.00 0.00 C ATOM 375 O MET A 29 5.356 -11.956 -1.295 1.00 0.00 O ATOM 376 CB MET A 29 1.968 -11.538 -0.368 1.00 0.00 C ATOM 377 CG MET A 29 1.152 -11.419 0.909 1.00 0.00 C ATOM 378 SD MET A 29 1.526 -12.722 2.097 1.00 0.00 S ATOM 379 CE MET A 29 0.726 -12.082 3.566 1.00 0.00 C ATOM 0 H MET A 29 2.552 -9.134 -0.261 1.00 0.00 H new ATOM 0 HA MET A 29 3.848 -11.498 0.669 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.478 -10.968 -1.157 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.978 -12.580 -0.687 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.342 -10.449 1.368 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.091 -11.452 0.662 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.869 -12.779 4.391 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.161 -11.117 3.826 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.340 -11.959 3.376 1.00 0.00 H new ATOM 389 N CYS A 30 3.661 -11.298 -2.620 1.00 0.00 N ATOM 390 CA CYS A 30 4.340 -11.665 -3.857 1.00 0.00 C ATOM 391 C CYS A 30 5.110 -10.479 -4.428 1.00 0.00 C ATOM 392 O CYS A 30 5.496 -10.480 -5.598 1.00 0.00 O ATOM 393 CB CYS A 30 3.328 -12.174 -4.886 1.00 0.00 C ATOM 394 SG CYS A 30 2.139 -10.913 -5.446 1.00 0.00 S ATOM 0 H CYS A 30 2.730 -10.902 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 30 5.050 -12.460 -3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.868 -12.559 -5.751 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.778 -13.011 -4.456 1.00 0.00 H new ATOM 0 HG CYS A 30 2.215 -9.871 -4.672 1.00 0.00 H new ATOM 399 N CYS A 31 5.331 -9.468 -3.595 1.00 0.00 N ATOM 400 CA CYS A 31 6.055 -8.274 -4.017 1.00 0.00 C ATOM 401 C CYS A 31 5.759 -7.945 -5.477 1.00 0.00 C ATOM 402 O CYS A 31 6.617 -7.430 -6.194 1.00 0.00 O ATOM 403 CB CYS A 31 7.559 -8.468 -3.821 1.00 0.00 C ATOM 404 SG CYS A 31 8.536 -6.966 -4.063 1.00 0.00 S ATOM 0 H CYS A 31 5.019 -9.451 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 31 5.720 -7.440 -3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.737 -8.846 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.909 -9.232 -4.515 1.00 0.00 H new ATOM 0 HG CYS A 31 8.174 -6.386 -5.169 1.00 0.00 H new ATOM 410 N ARG A 32 4.540 -8.248 -5.910 1.00 0.00 N ATOM 411 CA ARG A 32 4.131 -7.988 -7.285 1.00 0.00 C ATOM 412 C ARG A 32 3.819 -6.508 -7.489 1.00 0.00 C ATOM 413 O ARG A 32 2.891 -5.971 -6.884 1.00 0.00 O ATOM 414 CB ARG A 32 2.907 -8.832 -7.645 1.00 0.00 C ATOM 415 CG ARG A 32 2.375 -8.568 -9.044 1.00 0.00 C ATOM 416 CD ARG A 32 1.160 -9.430 -9.349 1.00 0.00 C ATOM 417 NE ARG A 32 1.459 -10.855 -9.243 1.00 0.00 N ATOM 418 CZ ARG A 32 2.125 -11.537 -10.169 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.558 -10.926 -11.263 1.00 0.00 N ATOM 420 NH2 ARG A 32 2.359 -12.832 -10.001 1.00 0.00 N ATOM 0 H ARG A 32 3.818 -8.674 -5.329 1.00 0.00 H new ATOM 0 HA ARG A 32 4.958 -8.262 -7.941 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.165 -9.887 -7.557 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.116 -8.636 -6.922 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.109 -7.515 -9.141 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.158 -8.768 -9.776 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.354 -9.177 -8.660 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.802 -9.209 -10.354 1.00 0.00 H new ATOM 0 HE ARG A 32 1.139 -11.354 -8.413 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.380 -9.930 -11.395 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.069 -11.452 -11.972 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.028 -13.305 -9.160 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.870 -13.354 -10.712 1.00 0.00 H new ATOM 434 N ALA A 33 4.599 -5.856 -8.343 1.00 0.00 N ATOM 435 CA ALA A 33 4.405 -4.439 -8.628 1.00 0.00 C ATOM 436 C ALA A 33 2.924 -4.076 -8.619 1.00 0.00 C ATOM 437 O ALA A 33 2.070 -4.906 -8.928 1.00 0.00 O ATOM 438 CB ALA A 33 5.031 -4.079 -9.966 1.00 0.00 C ATOM 0 H ALA A 33 5.372 -6.286 -8.851 1.00 0.00 H new ATOM 0 HA ALA A 33 4.898 -3.865 -7.844 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.878 -3.018 -10.165 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.099 -4.293 -9.937 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.565 -4.668 -10.756 1.00 0.00 H new ATOM 444 N ARG A 34 2.627 -2.830 -8.263 1.00 0.00 N ATOM 445 CA ARG A 34 1.249 -2.358 -8.212 1.00 0.00 C ATOM 446 C ARG A 34 0.703 -2.124 -9.618 1.00 0.00 C ATOM 447 O ARG A 34 1.392 -1.616 -10.502 1.00 0.00 O ATOM 448 CB ARG A 34 1.160 -1.066 -7.397 1.00 0.00 C ATOM 449 CG ARG A 34 -0.219 -0.426 -7.420 1.00 0.00 C ATOM 450 CD ARG A 34 -0.141 1.073 -7.178 1.00 0.00 C ATOM 451 NE ARG A 34 0.243 1.803 -8.384 1.00 0.00 N ATOM 452 CZ ARG A 34 -0.030 3.087 -8.584 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.684 3.781 -7.662 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.352 3.681 -9.707 1.00 0.00 N ATOM 0 H ARG A 34 3.323 -2.130 -8.006 1.00 0.00 H new ATOM 0 HA ARG A 34 0.645 -3.126 -7.729 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.436 -1.278 -6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.889 -0.353 -7.782 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.694 -0.616 -8.383 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.848 -0.887 -6.658 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.108 1.434 -6.828 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.581 1.275 -6.387 1.00 0.00 H new ATOM 0 HE ARG A 34 0.749 1.299 -9.112 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.979 3.328 -6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.892 4.767 -7.818 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.856 3.151 -10.418 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.142 4.667 -9.859 1.00 0.00 H new ATOM 468 N PRO A 35 -0.566 -2.504 -9.830 1.00 0.00 N ATOM 469 CA PRO A 35 -1.233 -2.346 -11.126 1.00 0.00 C ATOM 470 C PRO A 35 -1.511 -0.884 -11.460 1.00 0.00 C ATOM 471 O PRO A 35 -2.434 -0.279 -10.916 1.00 0.00 O ATOM 472 CB PRO A 35 -2.546 -3.112 -10.945 1.00 0.00 C ATOM 473 CG PRO A 35 -2.800 -3.087 -9.477 1.00 0.00 C ATOM 474 CD PRO A 35 -1.447 -3.116 -8.822 1.00 0.00 C ATOM 0 HA PRO A 35 -0.619 -2.714 -11.948 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.359 -2.639 -11.496 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.462 -4.134 -11.315 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.352 -2.192 -9.192 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.400 -3.943 -9.170 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.441 -2.554 -7.888 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.138 -4.134 -8.583 1.00 0.00 H new