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 136:sc= 0.176 USER MOD Set 1.2: A 12 CYS SG : rot -56:sc= -1.16 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.77 K(o=-3.9,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 106:sc= 0.515 USER MOD Set 1.5: A 23 CYS SG : rot 79:sc= 1.06 USER MOD Set 1.6: A 26 CYS SG : rot -136:sc= -0.691 USER MOD Single : A 6 MET CE :methyl -155:sc= -0.0668 (180deg=-0.411) USER MOD Single : A 10 GLN : amide:sc= -0.887 K(o=-0.89,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 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.08 X(o=-1.1,f=-0.96) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 25 MET CE :methyl 173:sc= -0.556 (180deg=-0.782) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0204 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.805 1.883 2.714 1.00 0.00 N ATOM 47 CA ALA A 5 -10.776 2.824 3.138 1.00 0.00 C ATOM 48 C ALA A 5 -9.419 2.455 2.554 1.00 0.00 C ATOM 49 O ALA A 5 -8.892 1.374 2.814 1.00 0.00 O ATOM 50 CB ALA A 5 -10.698 2.873 4.657 1.00 0.00 C ATOM 0 HA ALA A 5 -11.049 3.811 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.925 3.580 4.959 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.659 3.192 5.061 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.454 1.883 5.041 1.00 0.00 H new ATOM 56 N MET A 6 -8.853 3.363 1.766 1.00 0.00 N ATOM 57 CA MET A 6 -7.556 3.135 1.147 1.00 0.00 C ATOM 58 C MET A 6 -6.444 3.240 2.180 1.00 0.00 C ATOM 59 O MET A 6 -6.695 3.526 3.351 1.00 0.00 O ATOM 60 CB MET A 6 -7.323 4.155 0.035 1.00 0.00 C ATOM 61 CG MET A 6 -8.127 3.880 -1.225 1.00 0.00 C ATOM 62 SD MET A 6 -8.730 5.388 -2.008 1.00 0.00 S ATOM 63 CE MET A 6 -9.935 5.937 -0.801 1.00 0.00 C ATOM 0 H MET A 6 -9.274 4.264 1.542 1.00 0.00 H new ATOM 0 HA MET A 6 -7.547 2.130 0.724 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.575 5.148 0.407 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.263 4.169 -0.217 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.508 3.330 -1.934 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.974 3.240 -0.978 1.00 0.00 H new ATOM 0 HE1 MET A 6 -10.685 6.558 -1.292 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.420 5.071 -0.351 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.435 6.517 -0.025 1.00 0.00 H new ATOM 73 N TRP A 7 -5.213 3.015 1.739 1.00 0.00 N ATOM 74 CA TRP A 7 -4.063 3.098 2.632 1.00 0.00 C ATOM 75 C TRP A 7 -2.885 3.791 1.963 1.00 0.00 C ATOM 76 O TRP A 7 -2.820 3.897 0.738 1.00 0.00 O ATOM 77 CB TRP A 7 -3.641 1.712 3.130 1.00 0.00 C ATOM 78 CG TRP A 7 -3.372 0.707 2.045 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.293 -0.035 1.356 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.087 0.317 1.540 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.657 -0.860 0.455 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.305 -0.661 0.549 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.774 0.701 1.826 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.261 -1.259 -0.150 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.263 0.108 1.127 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.015 -0.862 0.150 1.00 0.00 C ATOM 0 H TRP A 7 -4.985 2.775 0.774 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.371 3.695 3.490 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.743 1.818 3.738 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.423 1.322 3.781 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.362 0.019 1.498 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.118 -1.513 -0.179 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.572 1.448 2.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.450 -2.010 -0.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.281 0.399 1.339 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.846 -1.306 -0.378 1.00 0.00 H new ATOM 97 N ALA A 8 -1.955 4.256 2.787 1.00 0.00 N ATOM 98 CA ALA A 8 -0.764 4.940 2.297 1.00 0.00 C ATOM 99 C ALA A 8 0.471 4.070 2.500 1.00 0.00 C ATOM 100 O ALA A 8 0.832 3.741 3.630 1.00 0.00 O ATOM 101 CB ALA A 8 -0.595 6.278 3.001 1.00 0.00 C ATOM 0 H ALA A 8 -2.003 4.172 3.802 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.884 5.124 1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.298 6.777 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.467 6.903 2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.494 6.114 4.074 1.00 0.00 H new ATOM 107 N CYS A 9 1.108 3.694 1.399 1.00 0.00 N ATOM 108 CA CYS A 9 2.294 2.853 1.453 1.00 0.00 C ATOM 109 C CYS A 9 3.462 3.578 2.104 1.00 0.00 C ATOM 110 O CYS A 9 3.466 4.806 2.208 1.00 0.00 O ATOM 111 CB CYS A 9 2.680 2.399 0.049 1.00 0.00 C ATOM 112 SG CYS A 9 3.813 0.989 0.016 1.00 0.00 S ATOM 0 H CYS A 9 0.822 3.959 0.457 1.00 0.00 H new ATOM 0 HA CYS A 9 2.057 1.981 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.775 2.137 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.141 3.235 -0.478 1.00 0.00 H new ATOM 0 HG CYS A 9 3.422 0.139 -0.887 1.00 0.00 H new ATOM 117 N GLN A 10 4.457 2.810 2.532 1.00 0.00 N ATOM 118 CA GLN A 10 5.636 3.377 3.165 1.00 0.00 C ATOM 119 C GLN A 10 6.894 3.025 2.372 1.00 0.00 C ATOM 120 O GLN A 10 7.968 2.841 2.943 1.00 0.00 O ATOM 121 CB GLN A 10 5.767 2.875 4.605 1.00 0.00 C ATOM 122 CG GLN A 10 4.443 2.797 5.348 1.00 0.00 C ATOM 123 CD GLN A 10 3.937 1.374 5.488 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.245 0.686 6.461 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.154 0.926 4.513 1.00 0.00 N ATOM 0 H GLN A 10 4.469 1.793 2.451 1.00 0.00 H new ATOM 0 HA GLN A 10 5.524 4.461 3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.227 1.887 4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.441 3.535 5.151 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.560 3.236 6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.699 3.393 4.820 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.924 1.531 3.725 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.782 -0.023 4.553 1.00 0.00 H new ATOM 134 N HIS A 11 6.752 2.943 1.052 1.00 0.00 N ATOM 135 CA HIS A 11 7.871 2.624 0.176 1.00 0.00 C ATOM 136 C HIS A 11 7.824 3.521 -1.051 1.00 0.00 C ATOM 137 O HIS A 11 8.746 4.292 -1.310 1.00 0.00 O ATOM 138 CB HIS A 11 7.826 1.154 -0.242 1.00 0.00 C ATOM 139 CG HIS A 11 9.140 0.630 -0.729 1.00 0.00 C ATOM 140 ND1 HIS A 11 10.166 0.282 0.116 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.587 0.395 -1.985 1.00 0.00 C ATOM 142 CE1 HIS A 11 11.196 -0.144 -0.596 1.00 0.00 C ATOM 143 NE2 HIS A 11 10.869 -0.086 -1.873 1.00 0.00 N ATOM 0 H HIS A 11 5.868 3.094 0.566 1.00 0.00 H new ATOM 0 HA HIS A 11 8.803 2.796 0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.497 0.554 0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.081 1.031 -1.028 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.039 0.555 -2.902 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.142 -0.481 -0.200 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.471 -0.355 -2.651 1.00 0.00 H new ATOM 152 N CYS A 12 6.721 3.433 -1.782 1.00 0.00 N ATOM 153 CA CYS A 12 6.517 4.249 -2.957 1.00 0.00 C ATOM 154 C CYS A 12 5.941 5.596 -2.542 1.00 0.00 C ATOM 155 O CYS A 12 6.244 6.627 -3.139 1.00 0.00 O ATOM 156 CB CYS A 12 5.573 3.546 -3.922 1.00 0.00 C ATOM 157 SG CYS A 12 4.051 2.926 -3.173 1.00 0.00 S ATOM 0 H CYS A 12 5.951 2.797 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 12 7.471 4.407 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.312 4.238 -4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.101 2.711 -4.382 1.00 0.00 H new ATOM 0 HG CYS A 12 4.345 2.138 -2.181 1.00 0.00 H new ATOM 162 N THR A 13 5.115 5.558 -1.495 1.00 0.00 N ATOM 163 CA THR A 13 4.473 6.751 -0.934 1.00 0.00 C ATOM 164 C THR A 13 3.233 7.156 -1.729 1.00 0.00 C ATOM 165 O THR A 13 2.950 8.341 -1.907 1.00 0.00 O ATOM 166 CB THR A 13 5.473 7.918 -0.820 1.00 0.00 C ATOM 167 OG1 THR A 13 5.179 8.712 0.314 1.00 0.00 O ATOM 168 CG2 THR A 13 5.513 8.846 -2.021 1.00 0.00 C ATOM 0 H THR A 13 4.871 4.695 -1.009 1.00 0.00 H new ATOM 0 HA THR A 13 4.139 6.498 0.072 1.00 0.00 H new ATOM 0 HB THR A 13 6.446 7.432 -0.745 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.823 9.448 0.374 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.245 9.635 -1.847 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.793 8.280 -2.909 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.529 9.291 -2.170 1.00 0.00 H new ATOM 176 N PHE A 14 2.488 6.161 -2.190 1.00 0.00 N ATOM 177 CA PHE A 14 1.275 6.405 -2.947 1.00 0.00 C ATOM 178 C PHE A 14 0.077 5.786 -2.243 1.00 0.00 C ATOM 179 O PHE A 14 0.228 4.960 -1.343 1.00 0.00 O ATOM 180 CB PHE A 14 1.409 5.828 -4.354 1.00 0.00 C ATOM 181 CG PHE A 14 0.227 6.098 -5.241 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.116 7.397 -5.583 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.538 5.055 -5.734 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.201 7.648 -6.400 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.625 5.300 -6.552 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.957 6.598 -6.885 1.00 0.00 C ATOM 0 H PHE A 14 2.706 5.174 -2.051 1.00 0.00 H new ATOM 0 HA PHE A 14 1.121 7.482 -3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.303 6.241 -4.821 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.557 4.751 -4.281 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.471 8.221 -5.207 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.283 4.038 -5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.458 8.664 -6.660 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.214 4.477 -6.930 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.806 6.792 -7.523 1.00 0.00 H new ATOM 196 N MET A 15 -1.109 6.183 -2.668 1.00 0.00 N ATOM 197 CA MET A 15 -2.340 5.663 -2.088 1.00 0.00 C ATOM 198 C MET A 15 -2.720 4.364 -2.768 1.00 0.00 C ATOM 199 O MET A 15 -2.365 4.125 -3.921 1.00 0.00 O ATOM 200 CB MET A 15 -3.473 6.682 -2.214 1.00 0.00 C ATOM 201 CG MET A 15 -4.427 6.680 -1.032 1.00 0.00 C ATOM 202 SD MET A 15 -5.964 7.559 -1.377 1.00 0.00 S ATOM 203 CE MET A 15 -5.740 9.034 -0.388 1.00 0.00 C ATOM 0 H MET A 15 -1.249 6.865 -3.414 1.00 0.00 H new ATOM 0 HA MET A 15 -2.172 5.474 -1.028 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.044 7.678 -2.322 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.036 6.476 -3.125 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.656 5.650 -0.757 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.936 7.138 -0.173 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.611 9.681 -0.497 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.623 8.756 0.659 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.850 9.565 -0.724 1.00 0.00 H new ATOM 213 N ASN A 16 -3.408 3.510 -2.032 1.00 0.00 N ATOM 214 CA ASN A 16 -3.792 2.216 -2.551 1.00 0.00 C ATOM 215 C ASN A 16 -5.211 1.837 -2.131 1.00 0.00 C ATOM 216 O ASN A 16 -5.708 2.289 -1.103 1.00 0.00 O ATOM 217 CB ASN A 16 -2.796 1.190 -2.038 1.00 0.00 C ATOM 218 CG ASN A 16 -2.503 0.104 -3.045 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.020 -1.005 -2.950 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.660 0.421 -4.020 1.00 0.00 N ATOM 0 H ASN A 16 -3.710 3.691 -1.075 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.783 2.248 -3.640 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.866 1.694 -1.773 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.185 0.738 -1.126 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.418 -0.270 -4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.254 1.356 -4.059 1.00 0.00 H new ATOM 227 N GLN A 17 -5.856 0.998 -2.938 1.00 0.00 N ATOM 228 CA GLN A 17 -7.220 0.555 -2.654 1.00 0.00 C ATOM 229 C GLN A 17 -7.269 -0.297 -1.385 1.00 0.00 C ATOM 230 O GLN A 17 -6.250 -0.828 -0.943 1.00 0.00 O ATOM 231 CB GLN A 17 -7.799 -0.236 -3.830 1.00 0.00 C ATOM 232 CG GLN A 17 -7.161 0.070 -5.179 1.00 0.00 C ATOM 233 CD GLN A 17 -7.050 1.557 -5.453 1.00 0.00 C ATOM 234 OE1 GLN A 17 -6.016 2.041 -5.910 1.00 0.00 O ATOM 235 NE2 GLN A 17 -8.121 2.291 -5.173 1.00 0.00 N ATOM 0 H GLN A 17 -5.457 0.611 -3.793 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.826 1.448 -2.500 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.688 -1.301 -3.624 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.868 -0.034 -3.895 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.167 -0.377 -5.215 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.750 -0.397 -5.968 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.958 1.848 -4.795 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.106 3.298 -5.336 1.00 0.00 H new ATOM 244 N PRO A 18 -8.464 -0.435 -0.779 1.00 0.00 N ATOM 245 CA PRO A 18 -8.648 -1.220 0.448 1.00 0.00 C ATOM 246 C PRO A 18 -8.530 -2.726 0.220 1.00 0.00 C ATOM 247 O PRO A 18 -8.494 -3.504 1.174 1.00 0.00 O ATOM 248 CB PRO A 18 -10.070 -0.864 0.885 1.00 0.00 C ATOM 249 CG PRO A 18 -10.768 -0.482 -0.373 1.00 0.00 C ATOM 250 CD PRO A 18 -9.728 0.172 -1.240 1.00 0.00 C ATOM 0 HA PRO A 18 -7.880 -0.989 1.186 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.559 -1.710 1.368 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.070 -0.044 1.603 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.193 -1.357 -0.865 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.593 0.201 -0.170 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.905 -0.025 -2.297 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.723 1.255 -1.114 1.00 0.00 H new ATOM 258 N GLY A 19 -8.468 -3.136 -1.044 1.00 0.00 N ATOM 259 CA GLY A 19 -8.352 -4.549 -1.358 1.00 0.00 C ATOM 260 C GLY A 19 -6.986 -4.905 -1.912 1.00 0.00 C ATOM 261 O GLY A 19 -6.630 -6.080 -2.003 1.00 0.00 O ATOM 0 H GLY A 19 -8.496 -2.517 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.541 -5.135 -0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.118 -4.822 -2.084 1.00 0.00 H new ATOM 265 N THR A 20 -6.224 -3.884 -2.284 1.00 0.00 N ATOM 266 CA THR A 20 -4.890 -4.076 -2.833 1.00 0.00 C ATOM 267 C THR A 20 -3.834 -3.992 -1.744 1.00 0.00 C ATOM 268 O THR A 20 -2.954 -3.136 -1.792 1.00 0.00 O ATOM 269 CB THR A 20 -4.614 -3.021 -3.897 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.216 -1.789 -3.544 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.126 -3.400 -5.262 1.00 0.00 C ATOM 0 H THR A 20 -6.511 -2.908 -2.214 1.00 0.00 H new ATOM 0 HA THR A 20 -4.844 -5.069 -3.280 1.00 0.00 H new ATOM 0 HB THR A 20 -3.528 -2.936 -3.945 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.524 -1.159 -3.253 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.896 -2.605 -5.971 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.648 -4.324 -5.586 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.205 -3.546 -5.218 1.00 0.00 H new ATOM 279 N GLY A 21 -3.919 -4.884 -0.762 1.00 0.00 N ATOM 280 CA GLY A 21 -2.948 -4.880 0.318 1.00 0.00 C ATOM 281 C GLY A 21 -1.530 -4.745 -0.193 1.00 0.00 C ATOM 282 O GLY A 21 -0.672 -4.171 0.476 1.00 0.00 O ATOM 0 H GLY A 21 -4.637 -5.605 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.167 -4.058 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.040 -5.802 0.891 1.00 0.00 H new ATOM 286 N HIS A 22 -1.289 -5.258 -1.394 1.00 0.00 N ATOM 287 CA HIS A 22 0.030 -5.170 -1.995 1.00 0.00 C ATOM 288 C HIS A 22 0.299 -3.726 -2.414 1.00 0.00 C ATOM 289 O HIS A 22 0.441 -2.859 -1.561 1.00 0.00 O ATOM 290 CB HIS A 22 0.149 -6.131 -3.182 1.00 0.00 C ATOM 291 CG HIS A 22 0.281 -7.566 -2.779 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.651 -8.218 -1.998 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.243 -8.480 -3.055 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.267 -9.469 -1.810 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.879 -9.653 -2.440 1.00 0.00 N ATOM 0 H HIS A 22 -1.986 -5.735 -1.965 1.00 0.00 H new ATOM 0 HA HIS A 22 0.783 -5.466 -1.264 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.729 -6.020 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.015 -5.849 -3.782 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.131 -8.316 -3.648 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.800 -10.214 -1.238 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.408 -10.525 -2.466 1.00 0.00 H new ATOM 304 N CYS A 23 0.354 -3.454 -3.716 1.00 0.00 N ATOM 305 CA CYS A 23 0.582 -2.098 -4.194 1.00 0.00 C ATOM 306 C CYS A 23 0.726 -2.057 -5.709 1.00 0.00 C ATOM 307 O CYS A 23 1.104 -3.045 -6.339 1.00 0.00 O ATOM 308 CB CYS A 23 1.821 -1.490 -3.543 1.00 0.00 C ATOM 309 SG CYS A 23 1.536 0.142 -2.821 1.00 0.00 S ATOM 0 H CYS A 23 0.244 -4.151 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.291 -1.509 -3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.180 -2.164 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.612 -1.414 -4.289 1.00 0.00 H new ATOM 0 HG CYS A 23 0.954 0.010 -1.666 1.00 0.00 H new ATOM 314 N GLU A 24 0.437 -0.894 -6.282 1.00 0.00 N ATOM 315 CA GLU A 24 0.546 -0.700 -7.719 1.00 0.00 C ATOM 316 C GLU A 24 1.736 0.201 -8.037 1.00 0.00 C ATOM 317 O GLU A 24 1.779 0.844 -9.085 1.00 0.00 O ATOM 318 CB GLU A 24 -0.743 -0.087 -8.274 1.00 0.00 C ATOM 319 CG GLU A 24 -1.577 -1.062 -9.088 1.00 0.00 C ATOM 320 CD GLU A 24 -1.384 -0.890 -10.582 1.00 0.00 C ATOM 321 OE1 GLU A 24 -0.340 -1.336 -11.101 1.00 0.00 O ATOM 322 OE2 GLU A 24 -2.277 -0.308 -11.233 1.00 0.00 O ATOM 0 H GLU A 24 0.124 -0.070 -5.769 1.00 0.00 H new ATOM 0 HA GLU A 24 0.701 -1.670 -8.191 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.343 0.288 -7.445 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.489 0.770 -8.898 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.314 -2.082 -8.807 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.630 -0.925 -8.844 1.00 0.00 H new ATOM 329 N MET A 25 2.702 0.236 -7.121 1.00 0.00 N ATOM 330 CA MET A 25 3.894 1.047 -7.297 1.00 0.00 C ATOM 331 C MET A 25 5.133 0.225 -6.987 1.00 0.00 C ATOM 332 O MET A 25 5.995 0.039 -7.845 1.00 0.00 O ATOM 333 CB MET A 25 3.838 2.282 -6.395 1.00 0.00 C ATOM 334 CG MET A 25 3.290 3.518 -7.087 1.00 0.00 C ATOM 335 SD MET A 25 4.593 4.618 -7.675 1.00 0.00 S ATOM 336 CE MET A 25 5.527 3.506 -8.723 1.00 0.00 C ATOM 0 H MET A 25 2.677 -0.292 -6.248 1.00 0.00 H new ATOM 0 HA MET A 25 3.941 1.379 -8.334 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.219 2.059 -5.526 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.841 2.497 -6.026 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.669 3.213 -7.929 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.645 4.061 -6.396 1.00 0.00 H new ATOM 0 HE1 MET A 25 6.293 4.067 -9.257 1.00 0.00 H new ATOM 0 HE2 MET A 25 6.000 2.739 -8.110 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.857 3.033 -9.441 1.00 0.00 H new ATOM 346 N CYS A 26 5.217 -0.279 -5.757 1.00 0.00 N ATOM 347 CA CYS A 26 6.348 -1.088 -5.357 1.00 0.00 C ATOM 348 C CYS A 26 6.141 -2.550 -5.745 1.00 0.00 C ATOM 349 O CYS A 26 7.029 -3.172 -6.326 1.00 0.00 O ATOM 350 CB CYS A 26 6.572 -0.973 -3.853 1.00 0.00 C ATOM 351 SG CYS A 26 5.078 -1.111 -2.848 1.00 0.00 S ATOM 0 H CYS A 26 4.516 -0.138 -5.030 1.00 0.00 H new ATOM 0 HA CYS A 26 7.230 -0.718 -5.879 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.273 -1.749 -3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.046 -0.014 -3.643 1.00 0.00 H new ATOM 0 HG CYS A 26 5.090 -0.196 -1.925 1.00 0.00 H new ATOM 356 N SER A 27 4.969 -3.094 -5.395 1.00 0.00 N ATOM 357 CA SER A 27 4.627 -4.493 -5.673 1.00 0.00 C ATOM 358 C SER A 27 4.948 -5.327 -4.451 1.00 0.00 C ATOM 359 O SER A 27 5.415 -6.462 -4.547 1.00 0.00 O ATOM 360 CB SER A 27 5.372 -5.031 -6.894 1.00 0.00 C ATOM 361 OG SER A 27 4.735 -6.185 -7.414 1.00 0.00 O ATOM 0 H SER A 27 4.233 -2.578 -4.912 1.00 0.00 H new ATOM 0 HA SER A 27 3.562 -4.551 -5.899 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.419 -4.260 -7.663 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.399 -5.271 -6.620 1.00 0.00 H new ATOM 0 HG SER A 27 4.647 -6.857 -6.706 1.00 0.00 H new ATOM 367 N LEU A 28 4.709 -4.723 -3.299 1.00 0.00 N ATOM 368 CA LEU A 28 4.971 -5.339 -2.023 1.00 0.00 C ATOM 369 C LEU A 28 3.680 -5.476 -1.226 1.00 0.00 C ATOM 370 O LEU A 28 2.648 -4.942 -1.618 1.00 0.00 O ATOM 371 CB LEU A 28 5.966 -4.469 -1.271 1.00 0.00 C ATOM 372 CG LEU A 28 7.428 -4.887 -1.391 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.334 -3.868 -0.713 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.654 -6.272 -0.802 1.00 0.00 C ATOM 0 H LEU A 28 4.323 -3.781 -3.230 1.00 0.00 H new ATOM 0 HA LEU A 28 5.383 -6.338 -2.168 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.869 -3.444 -1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.693 -4.465 -0.216 1.00 0.00 H new ATOM 0 HG LEU A 28 7.678 -4.926 -2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.373 -4.184 -0.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.205 -2.895 -1.187 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.073 -3.795 0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.705 -6.543 -0.902 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.379 -6.268 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.040 -6.998 -1.334 1.00 0.00 H new ATOM 386 N PRO A 29 3.728 -6.191 -0.093 1.00 0.00 N ATOM 387 CA PRO A 29 2.560 -6.400 0.764 1.00 0.00 C ATOM 388 C PRO A 29 2.248 -5.186 1.636 1.00 0.00 C ATOM 389 O PRO A 29 3.095 -4.315 1.829 1.00 0.00 O ATOM 390 CB PRO A 29 2.980 -7.586 1.629 1.00 0.00 C ATOM 391 CG PRO A 29 4.464 -7.474 1.727 1.00 0.00 C ATOM 392 CD PRO A 29 4.932 -6.847 0.438 1.00 0.00 C ATOM 0 HA PRO A 29 1.651 -6.569 0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.514 -7.544 2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.683 -8.532 1.176 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.751 -6.863 2.582 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.919 -8.454 1.869 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.735 -6.130 0.611 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.317 -7.596 -0.254 1.00 0.00 H new ATOM 400 N ARG A 30 1.029 -5.141 2.166 1.00 0.00 N ATOM 401 CA ARG A 30 0.603 -4.042 3.024 1.00 0.00 C ATOM 402 C ARG A 30 1.293 -4.098 4.376 1.00 0.00 C ATOM 403 O ARG A 30 1.191 -3.171 5.181 1.00 0.00 O ATOM 404 CB ARG A 30 -0.914 -4.074 3.204 1.00 0.00 C ATOM 405 CG ARG A 30 -1.575 -2.714 3.054 1.00 0.00 C ATOM 406 CD ARG A 30 -3.089 -2.817 3.144 1.00 0.00 C ATOM 407 NE ARG A 30 -3.587 -2.418 4.459 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.812 -2.692 4.902 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.666 -3.365 4.139 1.00 0.00 N ATOM 410 NH2 ARG A 30 -5.184 -2.293 6.110 1.00 0.00 N ATOM 0 H ARG A 30 0.317 -5.856 2.015 1.00 0.00 H new ATOM 0 HA ARG A 30 0.887 -3.107 2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.343 -4.760 2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.146 -4.474 4.191 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.208 -2.043 3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.295 -2.276 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.542 -2.187 2.378 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.396 -3.842 2.936 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.959 -1.899 5.073 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.384 -3.674 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.603 -3.572 4.483 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.532 -1.776 6.700 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.123 -2.503 6.450 1.00 0.00 H new ATOM 424 N THR A 31 1.989 -5.193 4.620 1.00 0.00 N ATOM 425 CA THR A 31 2.695 -5.385 5.874 1.00 0.00 C ATOM 426 C THR A 31 3.978 -6.185 5.659 1.00 0.00 C ATOM 427 O THR A 31 4.940 -6.051 6.413 1.00 0.00 O ATOM 428 CB THR A 31 1.784 -6.097 6.877 1.00 0.00 C ATOM 429 OG1 THR A 31 0.732 -5.242 7.290 1.00 0.00 O ATOM 430 CG2 THR A 31 2.501 -6.573 8.124 1.00 0.00 C ATOM 0 H THR A 31 2.081 -5.967 3.962 1.00 0.00 H new ATOM 0 HA THR A 31 2.970 -4.408 6.272 1.00 0.00 H new ATOM 0 HB THR A 31 1.406 -6.970 6.345 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.159 -5.714 7.929 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.790 -7.067 8.786 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.287 -7.275 7.846 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.943 -5.719 8.638 1.00 0.00 H new