USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 186 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 9 CYS SG : rot 169:sc= 0.162 USER MOD Set 1.2: A 12 CYS SG : rot -52:sc= -1.3 USER MOD Set 1.3: A 16 ASN : amide:sc= -4.05 K(o=-3.2,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 102:sc= 1.01 USER MOD Set 1.5: A 23 CYS SG : rot 79:sc= 1.06 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.113 USER MOD Set 2.1: A 6 MET CE :methyl -131:sc= -0.256 (180deg=0) USER MOD Set 2.2: A 15 MET CE :methyl 172:sc= 0 (180deg=-0.0268) USER MOD Set 2.3: A 17 GLN : amide:sc= -2.18! C(o=-2.4!,f=-3.1!) USER MOD Single : A 10 GLN : amide:sc= -0.914 K(o=-0.91,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0488 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.785 1.853 2.678 1.00 0.00 N ATOM 47 CA ALA A 5 -10.736 2.725 3.193 1.00 0.00 C ATOM 48 C ALA A 5 -9.387 2.396 2.566 1.00 0.00 C ATOM 49 O ALA A 5 -8.837 1.317 2.783 1.00 0.00 O ATOM 50 CB ALA A 5 -10.652 2.614 4.707 1.00 0.00 C ATOM 0 HA ALA A 5 -10.992 3.750 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.865 3.271 5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.605 2.907 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.426 1.584 4.984 1.00 0.00 H new ATOM 56 N MET A 6 -8.855 3.336 1.792 1.00 0.00 N ATOM 57 CA MET A 6 -7.570 3.150 1.140 1.00 0.00 C ATOM 58 C MET A 6 -6.439 3.234 2.157 1.00 0.00 C ATOM 59 O MET A 6 -6.668 3.533 3.329 1.00 0.00 O ATOM 60 CB MET A 6 -7.376 4.212 0.063 1.00 0.00 C ATOM 61 CG MET A 6 -8.316 4.060 -1.122 1.00 0.00 C ATOM 62 SD MET A 6 -9.717 5.193 -1.048 1.00 0.00 S ATOM 63 CE MET A 6 -9.863 5.663 -2.770 1.00 0.00 C ATOM 0 H MET A 6 -9.297 4.235 1.602 1.00 0.00 H new ATOM 0 HA MET A 6 -7.553 2.162 0.679 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.521 5.197 0.506 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.347 4.171 -0.294 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.762 4.233 -2.045 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.684 3.035 -1.159 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.930 6.748 -2.847 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.988 5.314 -3.318 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.760 5.213 -3.195 1.00 0.00 H new ATOM 73 N TRP A 7 -5.218 2.981 1.703 1.00 0.00 N ATOM 74 CA TRP A 7 -4.060 3.045 2.588 1.00 0.00 C ATOM 75 C TRP A 7 -2.881 3.738 1.922 1.00 0.00 C ATOM 76 O TRP A 7 -2.808 3.842 0.699 1.00 0.00 O ATOM 77 CB TRP A 7 -3.646 1.652 3.076 1.00 0.00 C ATOM 78 CG TRP A 7 -3.363 0.651 1.988 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.275 -0.088 1.281 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.072 0.258 1.505 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.624 -0.914 0.390 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.274 -0.719 0.510 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.763 0.639 1.815 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.219 -1.319 -0.172 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.285 0.044 1.135 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.053 -0.926 0.153 1.00 0.00 C ATOM 0 H TRP A 7 -5.004 2.732 0.737 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.359 3.637 3.453 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.756 1.752 3.697 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.437 1.258 3.714 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.347 -0.032 1.404 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.074 -1.564 -0.254 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.573 1.385 2.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.397 -2.067 -0.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.300 0.333 1.366 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.893 -1.373 -0.358 1.00 0.00 H new ATOM 97 N ALA A 8 -1.960 4.208 2.753 1.00 0.00 N ATOM 98 CA ALA A 8 -0.768 4.898 2.275 1.00 0.00 C ATOM 99 C ALA A 8 0.470 4.035 2.484 1.00 0.00 C ATOM 100 O ALA A 8 0.826 3.707 3.616 1.00 0.00 O ATOM 101 CB ALA A 8 -0.610 6.236 2.982 1.00 0.00 C ATOM 0 H ALA A 8 -2.016 4.123 3.768 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.882 5.082 1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.284 6.739 2.614 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.483 6.858 2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.518 6.072 4.056 1.00 0.00 H new ATOM 107 N CYS A 9 1.115 3.663 1.388 1.00 0.00 N ATOM 108 CA CYS A 9 2.306 2.831 1.448 1.00 0.00 C ATOM 109 C CYS A 9 3.467 3.564 2.102 1.00 0.00 C ATOM 110 O CYS A 9 3.463 4.792 2.205 1.00 0.00 O ATOM 111 CB CYS A 9 2.703 2.378 0.047 1.00 0.00 C ATOM 112 SG CYS A 9 3.864 0.989 0.020 1.00 0.00 S ATOM 0 H CYS A 9 0.832 3.926 0.444 1.00 0.00 H new ATOM 0 HA CYS A 9 2.070 1.959 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.804 2.096 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.148 3.220 -0.483 1.00 0.00 H new ATOM 0 HG CYS A 9 3.959 0.526 -1.191 1.00 0.00 H new ATOM 117 N GLN A 10 4.466 2.804 2.534 1.00 0.00 N ATOM 118 CA GLN A 10 5.640 3.379 3.169 1.00 0.00 C ATOM 119 C GLN A 10 6.902 3.038 2.379 1.00 0.00 C ATOM 120 O GLN A 10 7.976 2.860 2.952 1.00 0.00 O ATOM 121 CB GLN A 10 5.773 2.878 4.609 1.00 0.00 C ATOM 122 CG GLN A 10 4.448 2.789 5.350 1.00 0.00 C ATOM 123 CD GLN A 10 3.951 1.363 5.485 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.264 0.673 6.455 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.170 0.912 4.509 1.00 0.00 N ATOM 0 H GLN A 10 4.484 1.787 2.455 1.00 0.00 H new ATOM 0 HA GLN A 10 5.519 4.462 3.184 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.241 1.894 4.600 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.441 3.544 5.156 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.561 3.226 6.342 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.701 3.382 4.823 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.935 1.518 3.723 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.805 -0.040 4.546 1.00 0.00 H new ATOM 134 N HIS A 11 6.763 2.954 1.057 1.00 0.00 N ATOM 135 CA HIS A 11 7.887 2.645 0.185 1.00 0.00 C ATOM 136 C HIS A 11 7.834 3.536 -1.044 1.00 0.00 C ATOM 137 O HIS A 11 8.750 4.316 -1.304 1.00 0.00 O ATOM 138 CB HIS A 11 7.857 1.172 -0.228 1.00 0.00 C ATOM 139 CG HIS A 11 9.211 0.556 -0.343 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.791 -0.184 0.668 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.106 0.570 -1.357 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.988 -0.599 0.282 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.201 -0.153 -0.943 1.00 0.00 N ATOM 0 H HIS A 11 5.879 3.097 0.568 1.00 0.00 H new ATOM 0 HA HIS A 11 8.816 2.829 0.725 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.272 0.611 0.501 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.344 1.082 -1.185 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.984 1.058 -2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.671 -1.198 0.867 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.043 -0.318 -1.494 1.00 0.00 H new ATOM 152 N CYS A 12 6.735 3.434 -1.781 1.00 0.00 N ATOM 153 CA CYS A 12 6.528 4.244 -2.958 1.00 0.00 C ATOM 154 C CYS A 12 5.943 5.589 -2.549 1.00 0.00 C ATOM 155 O CYS A 12 6.239 6.618 -3.151 1.00 0.00 O ATOM 156 CB CYS A 12 5.589 3.532 -3.922 1.00 0.00 C ATOM 157 SG CYS A 12 4.064 2.917 -3.175 1.00 0.00 S ATOM 0 H CYS A 12 5.971 2.790 -1.575 1.00 0.00 H new ATOM 0 HA CYS A 12 7.482 4.406 -3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.331 4.217 -4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.120 2.694 -4.373 1.00 0.00 H new ATOM 0 HG CYS A 12 4.351 2.199 -2.130 1.00 0.00 H new ATOM 162 N THR A 13 5.118 5.549 -1.503 1.00 0.00 N ATOM 163 CA THR A 13 4.467 6.740 -0.949 1.00 0.00 C ATOM 164 C THR A 13 3.229 7.135 -1.752 1.00 0.00 C ATOM 165 O THR A 13 2.944 8.317 -1.942 1.00 0.00 O ATOM 166 CB THR A 13 5.460 7.913 -0.835 1.00 0.00 C ATOM 167 OG1 THR A 13 5.156 8.710 0.295 1.00 0.00 O ATOM 168 CG2 THR A 13 5.501 8.837 -2.040 1.00 0.00 C ATOM 0 H THR A 13 4.880 4.687 -1.013 1.00 0.00 H new ATOM 0 HA THR A 13 4.130 6.489 0.057 1.00 0.00 H new ATOM 0 HB THR A 13 6.435 7.432 -0.754 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.796 9.450 0.355 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.228 9.630 -1.866 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.789 8.269 -2.925 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.516 9.276 -2.196 1.00 0.00 H new ATOM 176 N PHE A 14 2.484 6.134 -2.202 1.00 0.00 N ATOM 177 CA PHE A 14 1.272 6.369 -2.964 1.00 0.00 C ATOM 178 C PHE A 14 0.069 5.789 -2.239 1.00 0.00 C ATOM 179 O PHE A 14 0.209 4.981 -1.321 1.00 0.00 O ATOM 180 CB PHE A 14 1.389 5.748 -4.354 1.00 0.00 C ATOM 181 CG PHE A 14 0.212 6.025 -5.245 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.104 7.323 -5.614 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.577 4.988 -5.715 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.186 7.580 -6.435 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.660 5.239 -6.536 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.965 6.537 -6.897 1.00 0.00 C ATOM 0 H PHE A 14 2.702 5.149 -2.050 1.00 0.00 H new ATOM 0 HA PHE A 14 1.136 7.445 -3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.292 6.124 -4.834 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.508 4.669 -4.251 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.502 8.143 -5.256 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.343 3.971 -5.437 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.422 8.596 -6.715 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.267 4.421 -6.895 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.810 6.736 -7.539 1.00 0.00 H new ATOM 196 N MET A 15 -1.111 6.199 -2.667 1.00 0.00 N ATOM 197 CA MET A 15 -2.348 5.716 -2.073 1.00 0.00 C ATOM 198 C MET A 15 -2.760 4.414 -2.728 1.00 0.00 C ATOM 199 O MET A 15 -2.440 4.161 -3.890 1.00 0.00 O ATOM 200 CB MET A 15 -3.460 6.758 -2.211 1.00 0.00 C ATOM 201 CG MET A 15 -4.474 6.718 -1.081 1.00 0.00 C ATOM 202 SD MET A 15 -5.588 8.137 -1.095 1.00 0.00 S ATOM 203 CE MET A 15 -6.854 7.561 -2.222 1.00 0.00 C ATOM 0 H MET A 15 -1.241 6.868 -3.426 1.00 0.00 H new ATOM 0 HA MET A 15 -2.179 5.541 -1.011 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.013 7.751 -2.252 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.977 6.602 -3.158 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.059 5.801 -1.155 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.948 6.684 -0.127 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.685 8.266 -2.226 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.439 7.484 -3.227 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.210 6.582 -1.900 1.00 0.00 H new ATOM 213 N ASN A 16 -3.436 3.573 -1.968 1.00 0.00 N ATOM 214 CA ASN A 16 -3.846 2.278 -2.467 1.00 0.00 C ATOM 215 C ASN A 16 -5.256 1.912 -2.008 1.00 0.00 C ATOM 216 O ASN A 16 -5.683 2.290 -0.919 1.00 0.00 O ATOM 217 CB ASN A 16 -2.846 1.244 -1.979 1.00 0.00 C ATOM 218 CG ASN A 16 -2.629 0.129 -2.974 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.257 -0.919 -2.892 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.727 0.356 -3.923 1.00 0.00 N ATOM 0 H ASN A 16 -3.711 3.765 -1.005 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.867 2.307 -3.556 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.894 1.734 -1.775 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.196 0.822 -1.037 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.533 -0.359 -4.624 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.229 1.245 -3.951 1.00 0.00 H new ATOM 227 N GLN A 17 -5.971 1.168 -2.848 1.00 0.00 N ATOM 228 CA GLN A 17 -7.333 0.749 -2.536 1.00 0.00 C ATOM 229 C GLN A 17 -7.360 -0.201 -1.337 1.00 0.00 C ATOM 230 O GLN A 17 -6.328 -0.747 -0.944 1.00 0.00 O ATOM 231 CB GLN A 17 -7.964 0.080 -3.751 1.00 0.00 C ATOM 232 CG GLN A 17 -8.668 1.051 -4.686 1.00 0.00 C ATOM 233 CD GLN A 17 -10.073 1.394 -4.229 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.943 0.526 -4.152 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.301 2.666 -3.925 1.00 0.00 N ATOM 0 H GLN A 17 -5.628 0.843 -3.752 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.909 1.636 -2.275 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.190 -0.449 -4.307 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.680 -0.668 -3.412 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.081 1.967 -4.760 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.712 0.619 -5.686 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.550 3.352 -4.004 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.227 2.958 -3.613 1.00 0.00 H new ATOM 244 N PRO A 18 -8.546 -0.407 -0.734 1.00 0.00 N ATOM 245 CA PRO A 18 -8.702 -1.288 0.431 1.00 0.00 C ATOM 246 C PRO A 18 -8.627 -2.772 0.077 1.00 0.00 C ATOM 247 O PRO A 18 -8.660 -3.628 0.961 1.00 0.00 O ATOM 248 CB PRO A 18 -10.099 -0.940 0.946 1.00 0.00 C ATOM 249 CG PRO A 18 -10.839 -0.476 -0.259 1.00 0.00 C ATOM 250 CD PRO A 18 -9.825 0.212 -1.133 1.00 0.00 C ATOM 0 HA PRO A 18 -7.903 -1.136 1.156 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.582 -1.806 1.398 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.058 -0.163 1.709 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.298 -1.315 -0.781 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.643 0.206 0.016 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.034 0.054 -2.191 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.818 1.289 -0.967 1.00 0.00 H new ATOM 258 N GLY A 19 -8.524 -3.077 -1.213 1.00 0.00 N ATOM 259 CA GLY A 19 -8.446 -4.461 -1.641 1.00 0.00 C ATOM 260 C GLY A 19 -7.053 -4.848 -2.095 1.00 0.00 C ATOM 261 O GLY A 19 -6.715 -6.031 -2.150 1.00 0.00 O ATOM 0 H GLY A 19 -8.493 -2.392 -1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.751 -5.110 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.150 -4.626 -2.457 1.00 0.00 H new ATOM 265 N THR A 20 -6.246 -3.847 -2.423 1.00 0.00 N ATOM 266 CA THR A 20 -4.881 -4.077 -2.878 1.00 0.00 C ATOM 267 C THR A 20 -3.894 -3.973 -1.728 1.00 0.00 C ATOM 268 O THR A 20 -3.162 -2.992 -1.618 1.00 0.00 O ATOM 269 CB THR A 20 -4.513 -3.066 -3.958 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.284 -1.885 -3.825 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.719 -3.589 -5.355 1.00 0.00 C ATOM 0 H THR A 20 -6.515 -2.864 -2.382 1.00 0.00 H new ATOM 0 HA THR A 20 -4.829 -5.086 -3.287 1.00 0.00 H new ATOM 0 HB THR A 20 -3.452 -2.863 -3.814 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.743 -1.187 -3.400 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.439 -2.821 -6.076 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.100 -4.473 -5.507 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.768 -3.852 -5.494 1.00 0.00 H new ATOM 279 N GLY A 21 -3.860 -4.990 -0.878 1.00 0.00 N ATOM 280 CA GLY A 21 -2.932 -4.974 0.233 1.00 0.00 C ATOM 281 C GLY A 21 -1.506 -4.822 -0.242 1.00 0.00 C ATOM 282 O GLY A 21 -0.667 -4.245 0.450 1.00 0.00 O ATOM 0 H GLY A 21 -4.453 -5.818 -0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.182 -4.154 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.030 -5.897 0.804 1.00 0.00 H new ATOM 286 N HIS A 22 -1.233 -5.324 -1.441 1.00 0.00 N ATOM 287 CA HIS A 22 0.095 -5.221 -2.013 1.00 0.00 C ATOM 288 C HIS A 22 0.359 -3.771 -2.415 1.00 0.00 C ATOM 289 O HIS A 22 0.516 -2.918 -1.552 1.00 0.00 O ATOM 290 CB HIS A 22 0.246 -6.170 -3.207 1.00 0.00 C ATOM 291 CG HIS A 22 0.415 -7.605 -2.812 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.611 -8.372 -2.302 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.500 -8.413 -2.856 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.164 -9.589 -2.048 1.00 0.00 C ATOM 295 NE2 HIS A 22 1.113 -9.640 -2.376 1.00 0.00 N ATOM 0 H HIS A 22 -1.914 -5.804 -2.030 1.00 0.00 H new ATOM 0 HA HIS A 22 0.835 -5.518 -1.270 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.632 -6.078 -3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.107 -5.861 -3.800 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.486 -8.143 -3.204 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.745 -10.403 -1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.715 -10.458 -2.287 1.00 0.00 H new ATOM 304 N CYS A 23 0.392 -3.481 -3.713 1.00 0.00 N ATOM 305 CA CYS A 23 0.614 -2.120 -4.177 1.00 0.00 C ATOM 306 C CYS A 23 0.756 -2.058 -5.690 1.00 0.00 C ATOM 307 O CYS A 23 1.202 -3.014 -6.327 1.00 0.00 O ATOM 308 CB CYS A 23 1.855 -1.517 -3.525 1.00 0.00 C ATOM 309 SG CYS A 23 1.574 0.111 -2.792 1.00 0.00 S ATOM 0 H CYS A 23 0.268 -4.168 -4.457 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.262 -1.540 -3.888 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.215 -2.196 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.645 -1.438 -4.272 1.00 0.00 H new ATOM 0 HG CYS A 23 0.990 -0.027 -1.639 1.00 0.00 H new ATOM 314 N GLU A 24 0.389 -0.914 -6.254 1.00 0.00 N ATOM 315 CA GLU A 24 0.489 -0.701 -7.689 1.00 0.00 C ATOM 316 C GLU A 24 1.680 0.199 -8.002 1.00 0.00 C ATOM 317 O GLU A 24 1.707 0.877 -9.029 1.00 0.00 O ATOM 318 CB GLU A 24 -0.801 -0.078 -8.228 1.00 0.00 C ATOM 319 CG GLU A 24 -1.642 -1.039 -9.051 1.00 0.00 C ATOM 320 CD GLU A 24 -1.433 -0.866 -10.543 1.00 0.00 C ATOM 321 OE1 GLU A 24 -2.070 0.033 -11.131 1.00 0.00 O ATOM 322 OE2 GLU A 24 -0.632 -1.628 -11.123 1.00 0.00 O ATOM 0 H GLU A 24 0.018 -0.118 -5.736 1.00 0.00 H new ATOM 0 HA GLU A 24 0.637 -1.665 -8.176 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.396 0.287 -7.391 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.548 0.787 -8.841 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.397 -2.063 -8.770 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.695 -0.887 -8.815 1.00 0.00 H new ATOM 329 N MET A 25 2.666 0.195 -7.106 1.00 0.00 N ATOM 330 CA MET A 25 3.861 1.004 -7.280 1.00 0.00 C ATOM 331 C MET A 25 5.099 0.168 -6.999 1.00 0.00 C ATOM 332 O MET A 25 5.929 -0.043 -7.882 1.00 0.00 O ATOM 333 CB MET A 25 3.822 2.221 -6.354 1.00 0.00 C ATOM 334 CG MET A 25 3.301 3.481 -7.027 1.00 0.00 C ATOM 335 SD MET A 25 4.625 4.550 -7.619 1.00 0.00 S ATOM 336 CE MET A 25 4.071 4.879 -9.287 1.00 0.00 C ATOM 0 H MET A 25 2.656 -0.362 -6.252 1.00 0.00 H new ATOM 0 HA MET A 25 3.899 1.356 -8.311 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.193 1.992 -5.493 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.826 2.410 -5.974 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.662 3.203 -7.865 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.680 4.034 -6.322 1.00 0.00 H new ATOM 0 HE1 MET A 25 4.788 5.530 -9.787 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.990 3.940 -9.835 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.097 5.367 -9.257 1.00 0.00 H new ATOM 346 N CYS A 26 5.216 -0.320 -5.766 1.00 0.00 N ATOM 347 CA CYS A 26 6.350 -1.139 -5.392 1.00 0.00 C ATOM 348 C CYS A 26 6.121 -2.595 -5.788 1.00 0.00 C ATOM 349 O CYS A 26 6.976 -3.211 -6.424 1.00 0.00 O ATOM 350 CB CYS A 26 6.609 -1.041 -3.891 1.00 0.00 C ATOM 351 SG CYS A 26 5.131 -1.105 -2.853 1.00 0.00 S ATOM 0 H CYS A 26 4.541 -0.160 -5.019 1.00 0.00 H new ATOM 0 HA CYS A 26 7.225 -0.768 -5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.275 -1.853 -3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.136 -0.109 -3.689 1.00 0.00 H new ATOM 0 HG CYS A 26 5.475 -1.015 -1.603 1.00 0.00 H new ATOM 356 N SER A 27 4.968 -3.141 -5.384 1.00 0.00 N ATOM 357 CA SER A 27 4.601 -4.534 -5.662 1.00 0.00 C ATOM 358 C SER A 27 4.905 -5.378 -4.441 1.00 0.00 C ATOM 359 O SER A 27 5.329 -6.529 -4.541 1.00 0.00 O ATOM 360 CB SER A 27 5.335 -5.088 -6.882 1.00 0.00 C ATOM 361 OG SER A 27 4.691 -6.247 -7.385 1.00 0.00 O ATOM 0 H SER A 27 4.263 -2.629 -4.855 1.00 0.00 H new ATOM 0 HA SER A 27 3.535 -4.568 -5.887 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.379 -4.326 -7.660 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.364 -5.328 -6.613 1.00 0.00 H new ATOM 0 HG SER A 27 4.596 -6.906 -6.666 1.00 0.00 H new ATOM 367 N LEU A 28 4.699 -4.768 -3.285 1.00 0.00 N ATOM 368 CA LEU A 28 4.954 -5.398 -2.015 1.00 0.00 C ATOM 369 C LEU A 28 3.682 -5.440 -1.177 1.00 0.00 C ATOM 370 O LEU A 28 2.689 -4.806 -1.518 1.00 0.00 O ATOM 371 CB LEU A 28 6.030 -4.603 -1.294 1.00 0.00 C ATOM 372 CG LEU A 28 7.457 -5.118 -1.472 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.452 -4.151 -0.851 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.610 -6.504 -0.870 1.00 0.00 C ATOM 0 H LEU A 28 4.347 -3.814 -3.209 1.00 0.00 H new ATOM 0 HA LEU A 28 5.288 -6.424 -2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.989 -3.571 -1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.797 -4.591 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 28 7.664 -5.188 -2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.464 -4.533 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.364 -3.178 -1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.243 -4.048 0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.634 -6.850 -1.009 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.381 -6.465 0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.924 -7.193 -1.364 1.00 0.00 H new ATOM 386 N PRO A 29 3.705 -6.183 -0.063 1.00 0.00 N ATOM 387 CA PRO A 29 2.555 -6.313 0.834 1.00 0.00 C ATOM 388 C PRO A 29 2.408 -5.120 1.774 1.00 0.00 C ATOM 389 O PRO A 29 3.373 -4.406 2.047 1.00 0.00 O ATOM 390 CB PRO A 29 2.885 -7.578 1.622 1.00 0.00 C ATOM 391 CG PRO A 29 4.375 -7.610 1.677 1.00 0.00 C ATOM 392 CD PRO A 29 4.865 -6.953 0.409 1.00 0.00 C ATOM 0 HA PRO A 29 1.610 -6.357 0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.452 -7.546 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.487 -8.466 1.131 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.742 -7.080 2.556 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.739 -8.635 1.748 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.722 -6.307 0.599 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.180 -7.692 -0.328 1.00 0.00 H new ATOM 400 N ARG A 30 1.191 -4.916 2.277 1.00 0.00 N ATOM 401 CA ARG A 30 0.915 -3.818 3.195 1.00 0.00 C ATOM 402 C ARG A 30 1.540 -4.067 4.558 1.00 0.00 C ATOM 403 O ARG A 30 1.563 -3.187 5.418 1.00 0.00 O ATOM 404 CB ARG A 30 -0.594 -3.619 3.338 1.00 0.00 C ATOM 405 CG ARG A 30 -1.024 -2.164 3.283 1.00 0.00 C ATOM 406 CD ARG A 30 -2.464 -1.990 3.738 1.00 0.00 C ATOM 407 NE ARG A 30 -2.698 -2.584 5.053 1.00 0.00 N ATOM 408 CZ ARG A 30 -3.905 -2.748 5.589 1.00 0.00 C ATOM 409 NH1 ARG A 30 -4.990 -2.365 4.926 1.00 0.00 N ATOM 410 NH2 ARG A 30 -4.028 -3.297 6.789 1.00 0.00 N ATOM 0 H ARG A 30 0.382 -5.499 2.062 1.00 0.00 H new ATOM 0 HA ARG A 30 1.359 -2.913 2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.101 -4.169 2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.921 -4.050 4.284 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.367 -1.566 3.914 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.915 -1.790 2.265 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.708 -0.928 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.132 -2.448 3.009 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.888 -2.891 5.592 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.900 -1.943 4.002 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.913 -2.493 5.341 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.198 -3.594 7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.953 -3.423 7.200 1.00 0.00 H new ATOM 424 N THR A 31 2.041 -5.274 4.745 1.00 0.00 N ATOM 425 CA THR A 31 2.665 -5.655 6.000 1.00 0.00 C ATOM 426 C THR A 31 3.808 -6.638 5.760 1.00 0.00 C ATOM 427 O THR A 31 3.806 -7.381 4.778 1.00 0.00 O ATOM 428 CB THR A 31 1.618 -6.270 6.932 1.00 0.00 C ATOM 429 OG1 THR A 31 0.703 -5.283 7.374 1.00 0.00 O ATOM 430 CG2 THR A 31 2.207 -6.930 8.161 1.00 0.00 C ATOM 0 H THR A 31 2.028 -6.011 4.040 1.00 0.00 H new ATOM 0 HA THR A 31 3.080 -4.763 6.469 1.00 0.00 H new ATOM 0 HB THR A 31 1.124 -7.037 6.336 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.040 -5.694 7.967 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.404 -7.342 8.772 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.880 -7.732 7.856 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.762 -6.192 8.740 1.00 0.00 H new