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 70:sc= 0.159 USER MOD Set 1.2: A 12 CYS SG : rot -54:sc= -1.26 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.77 K(o=-4.1,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 104:sc= 0.854 USER MOD Set 1.5: A 23 CYS SG : rot 80:sc= 0.935 USER MOD Set 1.6: A 26 CYS SG : rot -132:sc= -1.02 USER MOD Single : A 6 MET CE :methyl -159:sc= 0 (180deg=-0.761) USER MOD Single : A 10 GLN : amide:sc= -0.904 K(o=-0.9,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -2.32! C(o=-2.3!,f=-1.8!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 25 MET CE :methyl -170:sc= -4.8! (180deg=-4.91!) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0266 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.770 1.756 3.220 1.00 0.00 N ATOM 47 CA ALA A 5 -10.819 2.859 3.271 1.00 0.00 C ATOM 48 C ALA A 5 -9.480 2.459 2.661 1.00 0.00 C ATOM 49 O ALA A 5 -8.975 1.364 2.910 1.00 0.00 O ATOM 50 CB ALA A 5 -10.628 3.326 4.706 1.00 0.00 C ATOM 0 HA ALA A 5 -11.225 3.682 2.683 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.915 4.150 4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.583 3.661 5.110 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.249 2.501 5.310 1.00 0.00 H new ATOM 56 N MET A 6 -8.908 3.353 1.863 1.00 0.00 N ATOM 57 CA MET A 6 -7.628 3.096 1.217 1.00 0.00 C ATOM 58 C MET A 6 -6.490 3.170 2.226 1.00 0.00 C ATOM 59 O MET A 6 -6.714 3.423 3.410 1.00 0.00 O ATOM 60 CB MET A 6 -7.390 4.115 0.103 1.00 0.00 C ATOM 61 CG MET A 6 -8.151 3.809 -1.178 1.00 0.00 C ATOM 62 SD MET A 6 -9.099 5.221 -1.780 1.00 0.00 S ATOM 63 CE MET A 6 -10.489 5.201 -0.651 1.00 0.00 C ATOM 0 H MET A 6 -9.312 4.264 1.648 1.00 0.00 H new ATOM 0 HA MET A 6 -7.655 2.092 0.792 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.679 5.104 0.459 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.324 4.155 -0.119 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.446 3.495 -1.948 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.826 2.971 -1.003 1.00 0.00 H new ATOM 0 HE1 MET A 6 -11.325 5.742 -1.094 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.786 4.170 -0.457 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.203 5.679 0.286 1.00 0.00 H new ATOM 73 N TRP A 7 -5.269 2.959 1.751 1.00 0.00 N ATOM 74 CA TRP A 7 -4.101 3.017 2.621 1.00 0.00 C ATOM 75 C TRP A 7 -2.933 3.718 1.944 1.00 0.00 C ATOM 76 O TRP A 7 -2.891 3.853 0.722 1.00 0.00 O ATOM 77 CB TRP A 7 -3.680 1.620 3.091 1.00 0.00 C ATOM 78 CG TRP A 7 -3.389 0.638 1.990 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.295 -0.082 1.257 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.094 0.249 1.515 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.638 -0.893 0.357 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.288 -0.706 0.498 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.787 0.618 1.851 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.227 -1.296 -0.182 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.266 0.032 1.173 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.043 -0.916 0.167 1.00 0.00 C ATOM 0 H TRP A 7 -5.062 2.748 0.775 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.388 3.600 3.496 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.792 1.716 3.715 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.470 1.212 3.721 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.368 -0.023 1.368 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.084 -1.528 -0.305 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.604 1.347 2.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.398 -2.028 -0.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.279 0.311 1.424 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.887 -1.356 -0.343 1.00 0.00 H new ATOM 97 N ALA A 8 -1.986 4.159 2.760 1.00 0.00 N ATOM 98 CA ALA A 8 -0.800 4.850 2.266 1.00 0.00 C ATOM 99 C ALA A 8 0.443 3.995 2.472 1.00 0.00 C ATOM 100 O ALA A 8 0.794 3.653 3.602 1.00 0.00 O ATOM 101 CB ALA A 8 -0.642 6.194 2.962 1.00 0.00 C ATOM 0 H ALA A 8 -2.015 4.050 3.774 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.923 5.024 1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.247 6.698 2.583 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.519 6.810 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.540 6.038 4.036 1.00 0.00 H new ATOM 107 N CYS A 9 1.101 3.643 1.375 1.00 0.00 N ATOM 108 CA CYS A 9 2.297 2.818 1.433 1.00 0.00 C ATOM 109 C CYS A 9 3.452 3.556 2.096 1.00 0.00 C ATOM 110 O CYS A 9 3.441 4.781 2.205 1.00 0.00 O ATOM 111 CB CYS A 9 2.702 2.374 0.032 1.00 0.00 C ATOM 112 SG CYS A 9 3.867 0.989 0.006 1.00 0.00 S ATOM 0 H CYS A 9 0.824 3.918 0.432 1.00 0.00 H new ATOM 0 HA CYS A 9 2.064 1.941 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.806 2.092 -0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.148 3.220 -0.491 1.00 0.00 H new ATOM 0 HG CYS A 9 3.262 -0.094 0.396 1.00 0.00 H new ATOM 117 N GLN A 10 4.452 2.797 2.527 1.00 0.00 N ATOM 118 CA GLN A 10 5.623 3.372 3.167 1.00 0.00 C ATOM 119 C GLN A 10 6.888 3.025 2.385 1.00 0.00 C ATOM 120 O GLN A 10 7.959 2.848 2.965 1.00 0.00 O ATOM 121 CB GLN A 10 5.746 2.877 4.610 1.00 0.00 C ATOM 122 CG GLN A 10 4.415 2.788 5.340 1.00 0.00 C ATOM 123 CD GLN A 10 3.921 1.361 5.479 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.226 0.678 6.456 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.151 0.904 4.498 1.00 0.00 N ATOM 0 H GLN A 10 4.473 1.781 2.444 1.00 0.00 H new ATOM 0 HA GLN A 10 5.505 4.456 3.178 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.216 1.894 4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.408 3.546 5.159 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.518 3.231 6.331 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.670 3.376 4.803 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.923 1.505 3.706 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.787 -0.048 4.536 1.00 0.00 H new ATOM 134 N HIS A 11 6.757 2.935 1.063 1.00 0.00 N ATOM 135 CA HIS A 11 7.885 2.618 0.199 1.00 0.00 C ATOM 136 C HIS A 11 7.843 3.510 -1.030 1.00 0.00 C ATOM 137 O HIS A 11 8.760 4.292 -1.281 1.00 0.00 O ATOM 138 CB HIS A 11 7.851 1.146 -0.213 1.00 0.00 C ATOM 139 CG HIS A 11 9.201 0.537 -0.366 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.630 -0.551 0.372 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.236 0.865 -1.177 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.867 -0.864 0.022 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.255 -0.020 -0.916 1.00 0.00 N ATOM 0 H HIS A 11 5.877 3.078 0.568 1.00 0.00 H new ATOM 0 HA HIS A 11 8.812 2.795 0.744 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.290 0.582 0.532 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.311 1.054 -1.156 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.256 1.672 -1.895 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.457 -1.670 0.432 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.166 -0.024 -1.374 1.00 0.00 H new ATOM 152 N CYS A 12 6.751 3.406 -1.778 1.00 0.00 N ATOM 153 CA CYS A 12 6.556 4.218 -2.956 1.00 0.00 C ATOM 154 C CYS A 12 5.966 5.561 -2.550 1.00 0.00 C ATOM 155 O CYS A 12 6.261 6.590 -3.153 1.00 0.00 O ATOM 156 CB CYS A 12 5.627 3.506 -3.931 1.00 0.00 C ATOM 157 SG CYS A 12 4.094 2.891 -3.203 1.00 0.00 S ATOM 0 H CYS A 12 5.986 2.760 -1.581 1.00 0.00 H new ATOM 0 HA CYS A 12 7.515 4.382 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.379 4.192 -4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.163 2.668 -4.376 1.00 0.00 H new ATOM 0 HG CYS A 12 4.371 2.131 -2.186 1.00 0.00 H new ATOM 162 N THR A 13 5.139 5.521 -1.506 1.00 0.00 N ATOM 163 CA THR A 13 4.485 6.711 -0.954 1.00 0.00 C ATOM 164 C THR A 13 3.253 7.108 -1.765 1.00 0.00 C ATOM 165 O THR A 13 2.972 8.292 -1.956 1.00 0.00 O ATOM 166 CB THR A 13 5.478 7.882 -0.829 1.00 0.00 C ATOM 167 OG1 THR A 13 5.164 8.678 0.299 1.00 0.00 O ATOM 168 CG2 THR A 13 5.531 8.809 -2.031 1.00 0.00 C ATOM 0 H THR A 13 4.901 4.659 -1.016 1.00 0.00 H new ATOM 0 HA THR A 13 4.140 6.458 0.049 1.00 0.00 H new ATOM 0 HB THR A 13 6.451 7.399 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.804 9.417 0.366 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.258 9.601 -1.848 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.826 8.243 -2.914 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.548 9.250 -2.194 1.00 0.00 H new ATOM 176 N PHE A 14 2.510 6.109 -2.221 1.00 0.00 N ATOM 177 CA PHE A 14 1.304 6.348 -2.989 1.00 0.00 C ATOM 178 C PHE A 14 0.096 5.774 -2.270 1.00 0.00 C ATOM 179 O PHE A 14 0.228 4.964 -1.352 1.00 0.00 O ATOM 180 CB PHE A 14 1.425 5.722 -4.378 1.00 0.00 C ATOM 181 CG PHE A 14 0.253 6.002 -5.275 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.058 7.302 -5.645 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.535 4.966 -5.751 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.135 7.562 -6.472 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.613 5.221 -6.578 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.913 6.520 -6.938 1.00 0.00 C ATOM 0 H PHE A 14 2.725 5.124 -2.070 1.00 0.00 H new ATOM 0 HA PHE A 14 1.173 7.425 -3.096 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.332 6.093 -4.855 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.539 4.643 -4.271 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.548 8.120 -5.283 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.304 3.948 -5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.368 8.578 -6.753 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.220 4.405 -6.942 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.755 6.721 -7.583 1.00 0.00 H new ATOM 196 N MET A 15 -1.080 6.192 -2.702 1.00 0.00 N ATOM 197 CA MET A 15 -2.322 5.715 -2.113 1.00 0.00 C ATOM 198 C MET A 15 -2.736 4.416 -2.772 1.00 0.00 C ATOM 199 O MET A 15 -2.417 4.166 -3.934 1.00 0.00 O ATOM 200 CB MET A 15 -3.427 6.762 -2.255 1.00 0.00 C ATOM 201 CG MET A 15 -4.755 6.332 -1.653 1.00 0.00 C ATOM 202 SD MET A 15 -5.792 5.437 -2.825 1.00 0.00 S ATOM 203 CE MET A 15 -6.561 6.795 -3.703 1.00 0.00 C ATOM 0 H MET A 15 -1.203 6.863 -3.461 1.00 0.00 H new ATOM 0 HA MET A 15 -2.160 5.539 -1.050 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.103 7.686 -1.777 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.572 6.984 -3.312 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.568 5.701 -0.784 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.291 7.213 -1.299 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.234 6.401 -4.465 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.126 7.408 -3.001 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.791 7.403 -4.178 1.00 0.00 H new ATOM 213 N ASN A 16 -3.413 3.573 -2.013 1.00 0.00 N ATOM 214 CA ASN A 16 -3.826 2.281 -2.517 1.00 0.00 C ATOM 215 C ASN A 16 -5.236 1.917 -2.058 1.00 0.00 C ATOM 216 O ASN A 16 -5.667 2.306 -0.975 1.00 0.00 O ATOM 217 CB ASN A 16 -2.825 1.244 -2.033 1.00 0.00 C ATOM 218 CG ASN A 16 -2.619 0.125 -3.026 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.272 -0.911 -2.953 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.702 0.333 -3.963 1.00 0.00 N ATOM 0 H ASN A 16 -3.687 3.761 -1.049 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.849 2.312 -3.606 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.870 1.731 -1.837 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.170 0.826 -1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.516 -0.385 -4.663 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.184 1.211 -3.983 1.00 0.00 H new ATOM 227 N GLN A 17 -5.947 1.163 -2.892 1.00 0.00 N ATOM 228 CA GLN A 17 -7.310 0.744 -2.579 1.00 0.00 C ATOM 229 C GLN A 17 -7.339 -0.188 -1.366 1.00 0.00 C ATOM 230 O GLN A 17 -6.305 -0.712 -0.952 1.00 0.00 O ATOM 231 CB GLN A 17 -7.929 0.054 -3.786 1.00 0.00 C ATOM 232 CG GLN A 17 -8.643 1.005 -4.732 1.00 0.00 C ATOM 233 CD GLN A 17 -9.977 1.479 -4.189 1.00 0.00 C ATOM 234 OE1 GLN A 17 -11.004 0.828 -4.378 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.967 2.622 -3.513 1.00 0.00 N ATOM 0 H GLN A 17 -5.601 0.829 -3.792 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.892 1.632 -2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.147 -0.471 -4.334 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.636 -0.700 -3.440 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.005 1.868 -4.922 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.801 0.508 -5.689 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.092 3.129 -3.381 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.835 2.993 -3.126 1.00 0.00 H new ATOM 244 N PRO A 18 -8.530 -0.399 -0.774 1.00 0.00 N ATOM 245 CA PRO A 18 -8.690 -1.263 0.401 1.00 0.00 C ATOM 246 C PRO A 18 -8.614 -2.752 0.065 1.00 0.00 C ATOM 247 O PRO A 18 -8.656 -3.597 0.958 1.00 0.00 O ATOM 248 CB PRO A 18 -10.084 -0.905 0.909 1.00 0.00 C ATOM 249 CG PRO A 18 -10.827 -0.470 -0.307 1.00 0.00 C ATOM 250 CD PRO A 18 -9.813 0.195 -1.200 1.00 0.00 C ATOM 0 HA PRO A 18 -7.893 -1.104 1.127 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.565 -1.761 1.383 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.043 -0.110 1.654 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.288 -1.321 -0.807 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.630 0.220 -0.047 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.016 -0.002 -2.253 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.815 1.277 -1.072 1.00 0.00 H new ATOM 258 N GLY A 19 -8.504 -3.070 -1.222 1.00 0.00 N ATOM 259 CA GLY A 19 -8.426 -4.459 -1.634 1.00 0.00 C ATOM 260 C GLY A 19 -7.033 -4.852 -2.083 1.00 0.00 C ATOM 261 O GLY A 19 -6.689 -6.033 -2.110 1.00 0.00 O ATOM 0 H GLY A 19 -8.468 -2.393 -1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.732 -5.098 -0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.130 -4.634 -2.448 1.00 0.00 H new ATOM 265 N THR A 20 -6.229 -3.854 -2.436 1.00 0.00 N ATOM 266 CA THR A 20 -4.866 -4.089 -2.888 1.00 0.00 C ATOM 267 C THR A 20 -3.878 -3.960 -1.740 1.00 0.00 C ATOM 268 O THR A 20 -3.120 -2.995 -1.673 1.00 0.00 O ATOM 269 CB THR A 20 -4.499 -3.098 -3.987 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.274 -1.918 -3.879 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.701 -3.650 -5.374 1.00 0.00 C ATOM 0 H THR A 20 -6.501 -2.871 -2.417 1.00 0.00 H new ATOM 0 HA THR A 20 -4.814 -5.105 -3.279 1.00 0.00 H new ATOM 0 HB THR A 20 -3.439 -2.888 -3.845 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.727 -1.202 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.422 -2.896 -6.110 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.079 -4.535 -5.508 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.749 -3.919 -5.510 1.00 0.00 H new ATOM 279 N GLY A 21 -3.874 -4.936 -0.844 1.00 0.00 N ATOM 280 CA GLY A 21 -2.950 -4.895 0.269 1.00 0.00 C ATOM 281 C GLY A 21 -1.521 -4.758 -0.205 1.00 0.00 C ATOM 282 O GLY A 21 -0.686 -4.161 0.472 1.00 0.00 O ATOM 0 H GLY A 21 -4.489 -5.749 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.200 -4.058 0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.053 -5.803 0.863 1.00 0.00 H new ATOM 286 N HIS A 22 -1.245 -5.296 -1.388 1.00 0.00 N ATOM 287 CA HIS A 22 0.087 -5.211 -1.959 1.00 0.00 C ATOM 288 C HIS A 22 0.363 -3.770 -2.383 1.00 0.00 C ATOM 289 O HIS A 22 0.511 -2.903 -1.532 1.00 0.00 O ATOM 290 CB HIS A 22 0.233 -6.180 -3.137 1.00 0.00 C ATOM 291 CG HIS A 22 0.385 -7.610 -2.720 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.550 -8.275 -1.956 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.373 -8.504 -2.965 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.144 -9.516 -1.748 1.00 0.00 C ATOM 295 NE2 HIS A 22 1.019 -9.679 -2.351 1.00 0.00 N ATOM 0 H HIS A 22 -1.924 -5.792 -1.965 1.00 0.00 H new ATOM 0 HA HIS A 22 0.823 -5.501 -1.209 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.641 -6.089 -3.782 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.099 -5.889 -3.731 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.272 -8.325 -3.537 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.673 -10.268 -1.182 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.566 -10.540 -2.359 1.00 0.00 H new ATOM 304 N CYS A 23 0.412 -3.501 -3.686 1.00 0.00 N ATOM 305 CA CYS A 23 0.645 -2.148 -4.169 1.00 0.00 C ATOM 306 C CYS A 23 0.810 -2.115 -5.681 1.00 0.00 C ATOM 307 O CYS A 23 1.293 -3.070 -6.289 1.00 0.00 O ATOM 308 CB CYS A 23 1.875 -1.536 -3.507 1.00 0.00 C ATOM 309 SG CYS A 23 1.583 0.105 -2.807 1.00 0.00 S ATOM 0 H CYS A 23 0.294 -4.199 -4.420 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.233 -1.559 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.221 -2.202 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.677 -1.470 -4.242 1.00 0.00 H new ATOM 0 HG CYS A 23 0.994 -0.014 -1.654 1.00 0.00 H new ATOM 314 N GLU A 24 0.422 -0.993 -6.276 1.00 0.00 N ATOM 315 CA GLU A 24 0.540 -0.808 -7.713 1.00 0.00 C ATOM 316 C GLU A 24 1.709 0.121 -8.024 1.00 0.00 C ATOM 317 O GLU A 24 1.729 0.788 -9.059 1.00 0.00 O ATOM 318 CB GLU A 24 -0.759 -0.235 -8.286 1.00 0.00 C ATOM 319 CG GLU A 24 -1.557 -1.238 -9.103 1.00 0.00 C ATOM 320 CD GLU A 24 -2.422 -0.574 -10.156 1.00 0.00 C ATOM 321 OE1 GLU A 24 -1.897 -0.260 -11.245 1.00 0.00 O ATOM 322 OE2 GLU A 24 -3.625 -0.369 -9.893 1.00 0.00 O ATOM 0 H GLU A 24 0.022 -0.196 -5.781 1.00 0.00 H new ATOM 0 HA GLU A 24 0.725 -1.777 -8.177 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.379 0.129 -7.466 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.522 0.625 -8.912 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.872 -1.934 -9.587 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.189 -1.824 -8.436 1.00 0.00 H new ATOM 329 N MET A 25 2.683 0.156 -7.117 1.00 0.00 N ATOM 330 CA MET A 25 3.857 0.995 -7.286 1.00 0.00 C ATOM 331 C MET A 25 5.115 0.194 -6.988 1.00 0.00 C ATOM 332 O MET A 25 5.972 0.024 -7.854 1.00 0.00 O ATOM 333 CB MET A 25 3.778 2.217 -6.369 1.00 0.00 C ATOM 334 CG MET A 25 3.219 3.454 -7.052 1.00 0.00 C ATOM 335 SD MET A 25 1.488 3.267 -7.521 1.00 0.00 S ATOM 336 CE MET A 25 1.153 4.877 -8.229 1.00 0.00 C ATOM 0 H MET A 25 2.678 -0.391 -6.256 1.00 0.00 H new ATOM 0 HA MET A 25 3.894 1.341 -8.319 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.155 1.975 -5.508 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.775 2.441 -5.989 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.320 4.310 -6.384 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.811 3.672 -7.941 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.082 4.982 -8.403 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.487 5.654 -7.541 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.686 4.977 -9.175 1.00 0.00 H new ATOM 346 N CYS A 26 5.217 -0.307 -5.760 1.00 0.00 N ATOM 347 CA CYS A 26 6.366 -1.095 -5.368 1.00 0.00 C ATOM 348 C CYS A 26 6.177 -2.562 -5.743 1.00 0.00 C ATOM 349 O CYS A 26 7.075 -3.182 -6.313 1.00 0.00 O ATOM 350 CB CYS A 26 6.603 -0.967 -3.868 1.00 0.00 C ATOM 351 SG CYS A 26 5.125 -1.142 -2.845 1.00 0.00 S ATOM 0 H CYS A 26 4.519 -0.179 -5.028 1.00 0.00 H new ATOM 0 HA CYS A 26 7.237 -0.715 -5.902 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.328 -1.722 -3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.052 0.006 -3.668 1.00 0.00 H new ATOM 0 HG CYS A 26 5.084 -0.179 -1.973 1.00 0.00 H new ATOM 356 N SER A 27 5.010 -3.115 -5.392 1.00 0.00 N ATOM 357 CA SER A 27 4.684 -4.520 -5.658 1.00 0.00 C ATOM 358 C SER A 27 5.007 -5.338 -4.423 1.00 0.00 C ATOM 359 O SER A 27 5.477 -6.473 -4.504 1.00 0.00 O ATOM 360 CB SER A 27 5.442 -5.065 -6.868 1.00 0.00 C ATOM 361 OG SER A 27 4.822 -6.236 -7.374 1.00 0.00 O ATOM 0 H SER A 27 4.267 -2.602 -4.917 1.00 0.00 H new ATOM 0 HA SER A 27 3.622 -4.591 -5.891 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.482 -4.305 -7.648 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.471 -5.287 -6.586 1.00 0.00 H new ATOM 0 HG SER A 27 4.737 -6.898 -6.656 1.00 0.00 H new ATOM 367 N LEU A 28 4.766 -4.718 -3.280 1.00 0.00 N ATOM 368 CA LEU A 28 5.030 -5.315 -1.994 1.00 0.00 C ATOM 369 C LEU A 28 3.740 -5.434 -1.192 1.00 0.00 C ATOM 370 O LEU A 28 2.705 -4.921 -1.603 1.00 0.00 O ATOM 371 CB LEU A 28 6.029 -4.436 -1.261 1.00 0.00 C ATOM 372 CG LEU A 28 7.490 -4.863 -1.374 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.396 -3.834 -0.720 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.710 -6.238 -0.758 1.00 0.00 C ATOM 0 H LEU A 28 4.378 -3.776 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 28 5.438 -6.318 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.936 -3.418 -1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.757 -4.410 -0.206 1.00 0.00 H new ATOM 0 HG LEU A 28 7.742 -4.926 -2.433 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.434 -4.154 -0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.269 -2.871 -1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.136 -3.738 0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.760 -6.516 -0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.436 -6.212 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.092 -6.972 -1.276 1.00 0.00 H new ATOM 386 N PRO A 29 3.789 -6.107 -0.034 1.00 0.00 N ATOM 387 CA PRO A 29 2.619 -6.288 0.827 1.00 0.00 C ATOM 388 C PRO A 29 2.274 -5.029 1.615 1.00 0.00 C ATOM 389 O PRO A 29 3.085 -4.108 1.720 1.00 0.00 O ATOM 390 CB PRO A 29 3.054 -7.411 1.769 1.00 0.00 C ATOM 391 CG PRO A 29 4.536 -7.282 1.852 1.00 0.00 C ATOM 392 CD PRO A 29 4.995 -6.737 0.525 1.00 0.00 C ATOM 0 HA PRO A 29 1.719 -6.514 0.255 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.592 -7.306 2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.762 -8.388 1.382 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.822 -6.615 2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.998 -8.248 2.055 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.803 -6.015 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.370 -7.528 -0.124 1.00 0.00 H new ATOM 400 N ARG A 30 1.065 -4.996 2.171 1.00 0.00 N ATOM 401 CA ARG A 30 0.610 -3.854 2.955 1.00 0.00 C ATOM 402 C ARG A 30 1.330 -3.778 4.293 1.00 0.00 C ATOM 403 O ARG A 30 1.189 -2.805 5.032 1.00 0.00 O ATOM 404 CB ARG A 30 -0.899 -3.941 3.171 1.00 0.00 C ATOM 405 CG ARG A 30 -1.633 -2.640 2.890 1.00 0.00 C ATOM 406 CD ARG A 30 -2.665 -2.336 3.965 1.00 0.00 C ATOM 407 NE ARG A 30 -2.043 -1.913 5.217 1.00 0.00 N ATOM 408 CZ ARG A 30 -2.697 -1.808 6.372 1.00 0.00 C ATOM 409 NH1 ARG A 30 -3.991 -2.096 6.437 1.00 0.00 N ATOM 410 NH2 ARG A 30 -2.055 -1.416 7.464 1.00 0.00 N ATOM 0 H ARG A 30 0.382 -5.750 2.092 1.00 0.00 H new ATOM 0 HA ARG A 30 0.843 -2.946 2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.304 -4.723 2.529 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.093 -4.242 4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.915 -1.822 2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.125 -2.702 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.337 -1.554 3.612 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.274 -3.222 4.144 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.049 -1.685 5.206 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.489 -2.399 5.600 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.488 -2.014 7.324 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.060 -1.195 7.419 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.556 -1.336 8.349 1.00 0.00 H new ATOM 424 N THR A 31 2.092 -4.812 4.595 1.00 0.00 N ATOM 425 CA THR A 31 2.832 -4.874 5.844 1.00 0.00 C ATOM 426 C THR A 31 4.154 -5.616 5.654 1.00 0.00 C ATOM 427 O THR A 31 4.198 -6.845 5.693 1.00 0.00 O ATOM 428 CB THR A 31 1.983 -5.563 6.914 1.00 0.00 C ATOM 429 OG1 THR A 31 0.891 -4.741 7.290 1.00 0.00 O ATOM 430 CG2 THR A 31 2.750 -5.907 8.174 1.00 0.00 C ATOM 0 H THR A 31 2.216 -5.624 3.991 1.00 0.00 H new ATOM 0 HA THR A 31 3.058 -3.858 6.168 1.00 0.00 H new ATOM 0 HB THR A 31 1.646 -6.492 6.454 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.358 -5.198 7.974 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.082 -6.392 8.885 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.570 -6.581 7.928 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.151 -4.995 8.617 1.00 0.00 H new