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= 0.0598 USER MOD Set 1.2: A 12 CYS SG : rot -51:sc= -1.42 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.97 K(o=-3.6,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 119:sc= 1.04 USER MOD Set 1.5: A 23 CYS SG : rot 80:sc= 1.1 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.432 USER MOD Set 2.1: A 6 MET CE :methyl -140:sc= -0.795 (180deg=0) USER MOD Set 2.2: A 15 MET CE :methyl -120:sc= -0.611 (180deg=-1.23) USER MOD Set 2.3: A 17 GLN : amide:sc= -2.94! C(o=-4.3!,f=-4.6!) USER MOD Single : A 10 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.029) 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=-0.12) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -54:sc= 0.0541 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.624 1.727 2.841 1.00 0.00 N ATOM 47 CA ALA A 5 -10.737 2.883 2.870 1.00 0.00 C ATOM 48 C ALA A 5 -9.361 2.536 2.315 1.00 0.00 C ATOM 49 O ALA A 5 -8.827 1.459 2.580 1.00 0.00 O ATOM 50 CB ALA A 5 -10.616 3.419 4.289 1.00 0.00 C ATOM 0 HA ALA A 5 -11.170 3.657 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.951 4.282 4.296 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.600 3.716 4.651 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.210 2.643 4.938 1.00 0.00 H new ATOM 56 N MET A 6 -8.790 3.455 1.545 1.00 0.00 N ATOM 57 CA MET A 6 -7.478 3.249 0.953 1.00 0.00 C ATOM 58 C MET A 6 -6.386 3.340 2.012 1.00 0.00 C ATOM 59 O MET A 6 -6.655 3.681 3.165 1.00 0.00 O ATOM 60 CB MET A 6 -7.232 4.294 -0.131 1.00 0.00 C ATOM 61 CG MET A 6 -8.172 4.174 -1.320 1.00 0.00 C ATOM 62 SD MET A 6 -9.403 5.492 -1.372 1.00 0.00 S ATOM 63 CE MET A 6 -9.234 6.044 -3.068 1.00 0.00 C ATOM 0 H MET A 6 -9.218 4.352 1.317 1.00 0.00 H new ATOM 0 HA MET A 6 -7.450 2.252 0.513 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.336 5.288 0.304 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.204 4.206 -0.482 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.590 4.190 -2.241 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.679 3.210 -1.281 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.302 7.131 -3.105 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.267 5.727 -3.459 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.030 5.610 -3.673 1.00 0.00 H new ATOM 73 N TRP A 7 -5.154 3.044 1.616 1.00 0.00 N ATOM 74 CA TRP A 7 -4.030 3.109 2.541 1.00 0.00 C ATOM 75 C TRP A 7 -2.826 3.788 1.908 1.00 0.00 C ATOM 76 O TRP A 7 -2.704 3.862 0.685 1.00 0.00 O ATOM 77 CB TRP A 7 -3.638 1.718 3.054 1.00 0.00 C ATOM 78 CG TRP A 7 -3.361 0.695 1.984 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.277 -0.041 1.285 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.072 0.279 1.515 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.633 -0.888 0.407 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.281 -0.709 0.533 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.759 0.648 1.828 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.229 -1.332 -0.134 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.285 0.031 1.162 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.045 -0.950 0.192 1.00 0.00 C ATOM 0 H TRP A 7 -4.909 2.759 0.668 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.358 3.708 3.391 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.751 1.816 3.679 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.439 1.345 3.693 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.348 0.030 1.403 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.089 -1.540 -0.231 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.564 1.402 2.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.412 -2.090 -0.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.302 0.311 1.394 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.881 -1.415 -0.309 1.00 0.00 H new ATOM 97 N ALA A 8 -1.940 4.281 2.761 1.00 0.00 N ATOM 98 CA ALA A 8 -0.732 4.961 2.309 1.00 0.00 C ATOM 99 C ALA A 8 0.490 4.076 2.514 1.00 0.00 C ATOM 100 O ALA A 8 0.858 3.759 3.646 1.00 0.00 O ATOM 101 CB ALA A 8 -0.562 6.283 3.043 1.00 0.00 C ATOM 0 H ALA A 8 -2.035 4.223 3.775 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.831 5.167 1.243 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.344 6.779 2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.423 6.922 2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.485 6.097 4.114 1.00 0.00 H new ATOM 107 N CYS A 9 1.111 3.674 1.414 1.00 0.00 N ATOM 108 CA CYS A 9 2.285 2.819 1.468 1.00 0.00 C ATOM 109 C CYS A 9 3.466 3.536 2.104 1.00 0.00 C ATOM 110 O CYS A 9 3.498 4.765 2.170 1.00 0.00 O ATOM 111 CB CYS A 9 2.659 2.350 0.066 1.00 0.00 C ATOM 112 SG CYS A 9 3.861 0.998 0.034 1.00 0.00 S ATOM 0 H CYS A 9 0.819 3.928 0.470 1.00 0.00 H new ATOM 0 HA CYS A 9 2.039 1.955 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.755 2.030 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.064 3.194 -0.492 1.00 0.00 H new ATOM 0 HG CYS A 9 3.936 0.513 -1.170 1.00 0.00 H new ATOM 117 N GLN A 10 4.441 2.761 2.562 1.00 0.00 N ATOM 118 CA GLN A 10 5.630 3.322 3.181 1.00 0.00 C ATOM 119 C GLN A 10 6.878 2.962 2.378 1.00 0.00 C ATOM 120 O GLN A 10 7.951 2.749 2.941 1.00 0.00 O ATOM 121 CB GLN A 10 5.770 2.820 4.620 1.00 0.00 C ATOM 122 CG GLN A 10 5.753 1.306 4.741 1.00 0.00 C ATOM 123 CD GLN A 10 4.370 0.761 5.041 1.00 0.00 C ATOM 124 OE1 GLN A 10 3.832 0.967 6.129 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.787 0.061 4.075 1.00 0.00 N ATOM 0 H GLN A 10 4.430 1.742 2.515 1.00 0.00 H new ATOM 0 HA GLN A 10 5.527 4.407 3.194 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.702 3.199 5.039 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.959 3.233 5.220 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.119 0.867 3.813 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.439 1.000 5.531 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.270 -0.085 3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.856 -0.331 4.219 1.00 0.00 H new ATOM 134 N HIS A 11 6.730 2.905 1.056 1.00 0.00 N ATOM 135 CA HIS A 11 7.840 2.582 0.171 1.00 0.00 C ATOM 136 C HIS A 11 7.795 3.485 -1.050 1.00 0.00 C ATOM 137 O HIS A 11 8.727 4.245 -1.313 1.00 0.00 O ATOM 138 CB HIS A 11 7.777 1.115 -0.256 1.00 0.00 C ATOM 139 CG HIS A 11 9.119 0.479 -0.414 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.835 -0.052 0.643 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.890 0.290 -1.512 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.979 -0.539 0.201 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.036 -0.344 -1.104 1.00 0.00 N ATOM 0 H HIS A 11 5.847 3.080 0.576 1.00 0.00 H new ATOM 0 HA HIS A 11 8.777 2.743 0.705 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.204 0.555 0.483 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.237 1.043 -1.200 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.647 0.584 -2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.739 -1.015 0.803 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.808 -0.620 -1.711 1.00 0.00 H new ATOM 152 N CYS A 12 6.687 3.415 -1.776 1.00 0.00 N ATOM 153 CA CYS A 12 6.488 4.238 -2.946 1.00 0.00 C ATOM 154 C CYS A 12 5.913 5.585 -2.529 1.00 0.00 C ATOM 155 O CYS A 12 6.218 6.615 -3.125 1.00 0.00 O ATOM 156 CB CYS A 12 5.544 3.544 -3.918 1.00 0.00 C ATOM 157 SG CYS A 12 4.025 2.912 -3.174 1.00 0.00 S ATOM 0 H CYS A 12 5.910 2.788 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 12 7.446 4.395 -3.442 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.280 4.245 -4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.074 2.716 -4.389 1.00 0.00 H new ATOM 0 HG CYS A 12 4.319 2.186 -2.137 1.00 0.00 H new ATOM 162 N THR A 13 5.085 5.547 -1.484 1.00 0.00 N ATOM 163 CA THR A 13 4.444 6.742 -0.926 1.00 0.00 C ATOM 164 C THR A 13 3.201 7.139 -1.722 1.00 0.00 C ATOM 165 O THR A 13 2.916 8.322 -1.909 1.00 0.00 O ATOM 166 CB THR A 13 5.441 7.910 -0.822 1.00 0.00 C ATOM 167 OG1 THR A 13 5.152 8.706 0.313 1.00 0.00 O ATOM 168 CG2 THR A 13 5.472 8.836 -2.026 1.00 0.00 C ATOM 0 H THR A 13 4.838 4.685 -0.998 1.00 0.00 H new ATOM 0 HA THR A 13 4.115 6.495 0.084 1.00 0.00 H new ATOM 0 HB THR A 13 6.415 7.426 -0.753 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.795 9.444 0.367 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.204 9.626 -1.858 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.748 8.268 -2.915 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.486 9.279 -2.170 1.00 0.00 H new ATOM 176 N PHE A 14 2.455 6.139 -2.172 1.00 0.00 N ATOM 177 CA PHE A 14 1.238 6.375 -2.928 1.00 0.00 C ATOM 178 C PHE A 14 0.039 5.793 -2.198 1.00 0.00 C ATOM 179 O PHE A 14 0.185 4.987 -1.279 1.00 0.00 O ATOM 180 CB PHE A 14 1.353 5.755 -4.318 1.00 0.00 C ATOM 181 CG PHE A 14 0.166 6.016 -5.203 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.162 7.309 -5.578 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.618 4.970 -5.658 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.252 7.552 -6.392 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.709 5.207 -6.472 1.00 0.00 C ATOM 186 CZ PHE A 14 -2.027 6.500 -6.840 1.00 0.00 C ATOM 0 H PHE A 14 2.675 5.154 -2.024 1.00 0.00 H new ATOM 0 HA PHE A 14 1.097 7.451 -3.030 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.248 6.142 -4.805 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.487 4.678 -4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.440 8.135 -5.231 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.374 3.957 -5.374 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.498 8.564 -6.678 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.313 4.382 -6.820 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.879 6.688 -7.476 1.00 0.00 H new ATOM 196 N MET A 15 -1.144 6.199 -2.621 1.00 0.00 N ATOM 197 CA MET A 15 -2.378 5.713 -2.020 1.00 0.00 C ATOM 198 C MET A 15 -2.790 4.407 -2.671 1.00 0.00 C ATOM 199 O MET A 15 -2.498 4.163 -3.841 1.00 0.00 O ATOM 200 CB MET A 15 -3.493 6.751 -2.155 1.00 0.00 C ATOM 201 CG MET A 15 -4.427 6.798 -0.957 1.00 0.00 C ATOM 202 SD MET A 15 -5.445 8.287 -0.928 1.00 0.00 S ATOM 203 CE MET A 15 -6.768 7.815 -2.038 1.00 0.00 C ATOM 0 H MET A 15 -1.279 6.866 -3.381 1.00 0.00 H new ATOM 0 HA MET A 15 -2.203 5.540 -0.958 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.047 7.735 -2.296 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.075 6.533 -3.051 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.074 5.921 -0.971 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.839 6.746 -0.041 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.799 8.505 -2.881 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.593 6.803 -2.403 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.719 7.849 -1.506 1.00 0.00 H new ATOM 213 N ASN A 16 -3.433 3.554 -1.895 1.00 0.00 N ATOM 214 CA ASN A 16 -3.841 2.253 -2.386 1.00 0.00 C ATOM 215 C ASN A 16 -5.232 1.868 -1.886 1.00 0.00 C ATOM 216 O ASN A 16 -5.615 2.201 -0.768 1.00 0.00 O ATOM 217 CB ASN A 16 -2.813 1.234 -1.926 1.00 0.00 C ATOM 218 CG ASN A 16 -2.606 0.119 -2.924 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.202 -0.947 -2.808 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.750 0.364 -3.908 1.00 0.00 N ATOM 0 H ASN A 16 -3.683 3.739 -0.924 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.895 2.281 -3.474 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.863 1.738 -1.749 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.131 0.809 -0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.563 -0.351 -4.611 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.279 1.267 -3.961 1.00 0.00 H new ATOM 227 N GLN A 17 -5.982 1.157 -2.724 1.00 0.00 N ATOM 228 CA GLN A 17 -7.331 0.724 -2.371 1.00 0.00 C ATOM 229 C GLN A 17 -7.311 -0.263 -1.201 1.00 0.00 C ATOM 230 O GLN A 17 -6.261 -0.808 -0.857 1.00 0.00 O ATOM 231 CB GLN A 17 -8.008 0.093 -3.580 1.00 0.00 C ATOM 232 CG GLN A 17 -8.769 1.089 -4.443 1.00 0.00 C ATOM 233 CD GLN A 17 -10.091 1.507 -3.830 1.00 0.00 C ATOM 234 OE1 GLN A 17 -11.056 0.743 -3.827 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.141 2.727 -3.307 1.00 0.00 N ATOM 0 H GLN A 17 -5.678 0.868 -3.654 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.897 1.601 -2.059 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.253 -0.402 -4.191 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.697 -0.679 -3.238 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.151 1.973 -4.601 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.951 0.649 -5.423 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.316 3.327 -3.332 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.004 3.064 -2.881 1.00 0.00 H new ATOM 244 N PRO A 18 -8.475 -0.499 -0.566 1.00 0.00 N ATOM 245 CA PRO A 18 -8.586 -1.415 0.576 1.00 0.00 C ATOM 246 C PRO A 18 -8.520 -2.888 0.175 1.00 0.00 C ATOM 247 O PRO A 18 -8.528 -3.770 1.033 1.00 0.00 O ATOM 248 CB PRO A 18 -9.963 -1.089 1.154 1.00 0.00 C ATOM 249 CG PRO A 18 -10.751 -0.589 -0.007 1.00 0.00 C ATOM 250 CD PRO A 18 -9.772 0.118 -0.906 1.00 0.00 C ATOM 0 HA PRO A 18 -7.760 -1.281 1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.426 -1.971 1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.895 -0.337 1.940 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.237 -1.412 -0.531 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.539 0.089 0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.020 -0.024 -1.958 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.764 1.193 -0.723 1.00 0.00 H new ATOM 258 N GLY A 19 -8.453 -3.153 -1.126 1.00 0.00 N ATOM 259 CA GLY A 19 -8.385 -4.524 -1.596 1.00 0.00 C ATOM 260 C GLY A 19 -7.006 -4.890 -2.108 1.00 0.00 C ATOM 261 O GLY A 19 -6.672 -6.068 -2.232 1.00 0.00 O ATOM 0 H GLY A 19 -8.445 -2.445 -1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.659 -5.198 -0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.116 -4.669 -2.392 1.00 0.00 H new ATOM 265 N THR A 20 -6.208 -3.873 -2.408 1.00 0.00 N ATOM 266 CA THR A 20 -4.857 -4.078 -2.912 1.00 0.00 C ATOM 267 C THR A 20 -3.837 -4.020 -1.785 1.00 0.00 C ATOM 268 O THR A 20 -2.995 -3.126 -1.750 1.00 0.00 O ATOM 269 CB THR A 20 -4.525 -3.019 -3.957 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.254 -1.828 -3.715 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.828 -3.458 -5.365 1.00 0.00 C ATOM 0 H THR A 20 -6.475 -2.894 -2.310 1.00 0.00 H new ATOM 0 HA THR A 20 -4.813 -5.068 -3.367 1.00 0.00 H new ATOM 0 HB THR A 20 -3.452 -2.851 -3.866 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.630 -1.092 -3.543 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.569 -2.659 -6.059 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.245 -4.348 -5.602 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.890 -3.686 -5.454 1.00 0.00 H new ATOM 279 N GLY A 21 -3.904 -4.978 -0.868 1.00 0.00 N ATOM 280 CA GLY A 21 -2.959 -5.000 0.232 1.00 0.00 C ATOM 281 C GLY A 21 -1.532 -4.853 -0.248 1.00 0.00 C ATOM 282 O GLY A 21 -0.684 -4.302 0.452 1.00 0.00 O ATOM 0 H GLY A 21 -4.589 -5.734 -0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.193 -4.194 0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.063 -5.936 0.781 1.00 0.00 H new ATOM 286 N HIS A 22 -1.272 -5.332 -1.460 1.00 0.00 N ATOM 287 CA HIS A 22 0.056 -5.230 -2.037 1.00 0.00 C ATOM 288 C HIS A 22 0.327 -3.777 -2.429 1.00 0.00 C ATOM 289 O HIS A 22 0.465 -2.927 -1.560 1.00 0.00 O ATOM 290 CB HIS A 22 0.196 -6.171 -3.238 1.00 0.00 C ATOM 291 CG HIS A 22 0.324 -7.612 -2.857 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.673 -8.312 -2.211 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.342 -8.488 -3.032 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.274 -9.555 -2.006 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.945 -9.688 -2.496 1.00 0.00 N ATOM 0 H HIS A 22 -1.961 -5.791 -2.056 1.00 0.00 H new ATOM 0 HA HIS A 22 0.798 -5.535 -1.299 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.672 -6.051 -3.886 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.071 -5.878 -3.819 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.290 -8.281 -3.505 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.848 -10.330 -1.520 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.501 -10.543 -2.479 1.00 0.00 H new ATOM 304 N CYS A 23 0.387 -3.483 -3.726 1.00 0.00 N ATOM 305 CA CYS A 23 0.618 -2.119 -4.180 1.00 0.00 C ATOM 306 C CYS A 23 0.792 -2.058 -5.691 1.00 0.00 C ATOM 307 O CYS A 23 1.309 -2.988 -6.309 1.00 0.00 O ATOM 308 CB CYS A 23 1.845 -1.519 -3.500 1.00 0.00 C ATOM 309 SG CYS A 23 1.546 0.099 -2.752 1.00 0.00 S ATOM 0 H CYS A 23 0.279 -4.168 -4.474 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.262 -1.536 -3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.194 -2.206 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.647 -1.428 -4.233 1.00 0.00 H new ATOM 0 HG CYS A 23 0.967 -0.057 -1.598 1.00 0.00 H new ATOM 314 N GLU A 24 0.369 -0.943 -6.274 1.00 0.00 N ATOM 315 CA GLU A 24 0.488 -0.737 -7.708 1.00 0.00 C ATOM 316 C GLU A 24 1.666 0.182 -8.009 1.00 0.00 C ATOM 317 O GLU A 24 1.690 0.867 -9.031 1.00 0.00 O ATOM 318 CB GLU A 24 -0.805 -0.143 -8.272 1.00 0.00 C ATOM 319 CG GLU A 24 -1.615 -1.125 -9.101 1.00 0.00 C ATOM 320 CD GLU A 24 -1.381 -0.963 -10.590 1.00 0.00 C ATOM 321 OE1 GLU A 24 -2.101 -0.160 -11.221 1.00 0.00 O ATOM 322 OE2 GLU A 24 -0.476 -1.637 -11.127 1.00 0.00 O ATOM 0 H GLU A 24 -0.061 -0.166 -5.772 1.00 0.00 H new ATOM 0 HA GLU A 24 0.662 -1.701 -8.185 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.420 0.217 -7.447 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.559 0.723 -8.887 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.359 -2.142 -8.805 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.675 -0.988 -8.887 1.00 0.00 H new ATOM 329 N MET A 25 2.647 0.189 -7.107 1.00 0.00 N ATOM 330 CA MET A 25 3.829 1.018 -7.270 1.00 0.00 C ATOM 331 C MET A 25 5.081 0.202 -6.982 1.00 0.00 C ATOM 332 O MET A 25 5.926 0.019 -7.857 1.00 0.00 O ATOM 333 CB MET A 25 3.764 2.231 -6.342 1.00 0.00 C ATOM 334 CG MET A 25 3.216 3.480 -7.013 1.00 0.00 C ATOM 335 SD MET A 25 1.476 3.325 -7.456 1.00 0.00 S ATOM 336 CE MET A 25 1.460 4.129 -9.056 1.00 0.00 C ATOM 0 H MET A 25 2.641 -0.373 -6.256 1.00 0.00 H new ATOM 0 HA MET A 25 3.867 1.373 -8.300 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.141 1.987 -5.482 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.764 2.441 -5.962 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.342 4.332 -6.344 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.798 3.690 -7.910 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.448 4.113 -9.461 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.791 5.162 -8.948 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.131 3.602 -9.735 1.00 0.00 H new ATOM 346 N CYS A 26 5.193 -0.296 -5.754 1.00 0.00 N ATOM 347 CA CYS A 26 6.339 -1.097 -5.375 1.00 0.00 C ATOM 348 C CYS A 26 6.139 -2.556 -5.774 1.00 0.00 C ATOM 349 O CYS A 26 7.015 -3.161 -6.393 1.00 0.00 O ATOM 350 CB CYS A 26 6.585 -0.997 -3.873 1.00 0.00 C ATOM 351 SG CYS A 26 5.103 -1.108 -2.845 1.00 0.00 S ATOM 0 H CYS A 26 4.506 -0.157 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 26 7.210 -0.710 -5.904 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.272 -1.790 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.083 -0.050 -3.664 1.00 0.00 H new ATOM 0 HG CYS A 26 5.436 -1.013 -1.592 1.00 0.00 H new ATOM 356 N SER A 27 4.986 -3.117 -5.394 1.00 0.00 N ATOM 357 CA SER A 27 4.643 -4.515 -5.676 1.00 0.00 C ATOM 358 C SER A 27 4.937 -5.354 -4.449 1.00 0.00 C ATOM 359 O SER A 27 5.372 -6.502 -4.541 1.00 0.00 O ATOM 360 CB SER A 27 5.407 -5.060 -6.884 1.00 0.00 C ATOM 361 OG SER A 27 4.790 -6.229 -7.394 1.00 0.00 O ATOM 0 H SER A 27 4.263 -2.613 -4.881 1.00 0.00 H new ATOM 0 HA SER A 27 3.582 -4.564 -5.919 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.451 -4.299 -7.663 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.435 -5.283 -6.598 1.00 0.00 H new ATOM 0 HG SER A 27 4.690 -6.887 -6.674 1.00 0.00 H new ATOM 367 N LEU A 28 4.710 -4.742 -3.298 1.00 0.00 N ATOM 368 CA LEU A 28 4.952 -5.367 -2.022 1.00 0.00 C ATOM 369 C LEU A 28 3.666 -5.427 -1.207 1.00 0.00 C ATOM 370 O LEU A 28 2.665 -4.824 -1.579 1.00 0.00 O ATOM 371 CB LEU A 28 6.003 -4.553 -1.285 1.00 0.00 C ATOM 372 CG LEU A 28 7.443 -5.050 -1.431 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.410 -4.067 -0.790 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.603 -6.435 -0.825 1.00 0.00 C ATOM 0 H LEU A 28 4.350 -3.790 -3.230 1.00 0.00 H new ATOM 0 HA LEU A 28 5.304 -6.388 -2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.955 -3.523 -1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.748 -4.537 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 28 7.675 -5.120 -2.494 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.430 -4.435 -0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.318 -3.096 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.176 -3.965 0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.635 -6.766 -0.941 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.351 -6.400 0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.938 -7.134 -1.333 1.00 0.00 H new ATOM 386 N PRO A 29 3.684 -6.150 -0.081 1.00 0.00 N ATOM 387 CA PRO A 29 2.519 -6.290 0.794 1.00 0.00 C ATOM 388 C PRO A 29 2.307 -5.072 1.688 1.00 0.00 C ATOM 389 O PRO A 29 3.223 -4.275 1.894 1.00 0.00 O ATOM 390 CB PRO A 29 2.869 -7.517 1.633 1.00 0.00 C ATOM 391 CG PRO A 29 4.358 -7.507 1.712 1.00 0.00 C ATOM 392 CD PRO A 29 4.852 -6.886 0.429 1.00 0.00 C ATOM 0 HA PRO A 29 1.591 -6.385 0.231 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.419 -7.461 2.624 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.503 -8.432 1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.697 -6.934 2.575 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.747 -8.519 1.828 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.697 -6.221 0.607 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.187 -7.644 -0.279 1.00 0.00 H new ATOM 400 N ARG A 30 1.097 -4.939 2.224 1.00 0.00 N ATOM 401 CA ARG A 30 0.765 -3.823 3.103 1.00 0.00 C ATOM 402 C ARG A 30 1.458 -3.959 4.449 1.00 0.00 C ATOM 403 O ARG A 30 1.445 -3.038 5.266 1.00 0.00 O ATOM 404 CB ARG A 30 -0.748 -3.739 3.299 1.00 0.00 C ATOM 405 CG ARG A 30 -1.298 -2.324 3.207 1.00 0.00 C ATOM 406 CD ARG A 30 -2.818 -2.314 3.246 1.00 0.00 C ATOM 407 NE ARG A 30 -3.346 -3.194 4.286 1.00 0.00 N ATOM 408 CZ ARG A 30 -3.271 -2.931 5.588 1.00 0.00 C ATOM 409 NH1 ARG A 30 -2.692 -1.816 6.015 1.00 0.00 N ATOM 410 NH2 ARG A 30 -3.778 -3.785 6.466 1.00 0.00 N ATOM 0 H ARG A 30 0.329 -5.592 2.064 1.00 0.00 H new ATOM 0 HA ARG A 30 1.117 -2.906 2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.238 -4.359 2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.003 -4.156 4.273 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.908 -1.726 4.031 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.953 -1.858 2.284 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.169 -1.297 3.419 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.207 -2.625 2.276 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.799 -4.061 3.997 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.301 -1.155 5.344 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.638 -1.620 7.015 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.225 -4.643 6.143 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.721 -3.584 7.464 1.00 0.00 H new ATOM 424 N THR A 31 2.056 -5.113 4.672 1.00 0.00 N ATOM 425 CA THR A 31 2.753 -5.385 5.916 1.00 0.00 C ATOM 426 C THR A 31 3.957 -6.292 5.676 1.00 0.00 C ATOM 427 O THR A 31 3.889 -7.237 4.892 1.00 0.00 O ATOM 428 CB THR A 31 1.790 -6.029 6.917 1.00 0.00 C ATOM 429 OG1 THR A 31 0.828 -5.088 7.359 1.00 0.00 O ATOM 430 CG2 THR A 31 2.473 -6.594 8.145 1.00 0.00 C ATOM 0 H THR A 31 2.073 -5.883 4.003 1.00 0.00 H new ATOM 0 HA THR A 31 3.118 -4.443 6.326 1.00 0.00 H new ATOM 0 HB THR A 31 1.326 -6.853 6.374 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.220 -5.517 7.997 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.727 -7.033 8.807 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.187 -7.361 7.844 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.998 -5.795 8.669 1.00 0.00 H new