USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 221 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 Single : A 3 LYS NZ :NH3+ -105:sc= 0 (180deg=-0.107) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0178) USER MOD Single : A 11 ASN : amide:sc= -3.21 K(o=-3.2,f=-17!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -3.85! C(o=-3.8!,f=-18!) USER MOD Single : A 27 MET CE :methyl -157:sc= -0.0118 (180deg=-0.116) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.025 1.013 -3.511 1.00 0.00 N ATOM 11 CA CYS A 2 -7.784 0.300 -3.950 1.00 0.00 C ATOM 12 C CYS A 2 -6.904 1.204 -4.829 1.00 0.00 C ATOM 13 O CYS A 2 -7.366 1.785 -5.793 1.00 0.00 O ATOM 14 CB CYS A 2 -8.283 -0.903 -4.756 1.00 0.00 C ATOM 15 SG CYS A 2 -7.121 -2.287 -4.579 1.00 0.00 S ATOM 0 HA CYS A 2 -7.169 0.006 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.272 -1.200 -4.408 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.383 -0.632 -5.807 1.00 0.00 H new ATOM 20 N LYS A 3 -5.639 1.328 -4.502 1.00 0.00 N ATOM 21 CA LYS A 3 -4.722 2.189 -5.320 1.00 0.00 C ATOM 22 C LYS A 3 -3.363 1.510 -5.506 1.00 0.00 C ATOM 23 O LYS A 3 -3.123 0.418 -5.020 1.00 0.00 O ATOM 24 CB LYS A 3 -4.548 3.485 -4.528 1.00 0.00 C ATOM 25 CG LYS A 3 -5.906 4.154 -4.299 1.00 0.00 C ATOM 26 CD LYS A 3 -5.694 5.642 -3.995 1.00 0.00 C ATOM 27 CE LYS A 3 -7.030 6.387 -4.061 1.00 0.00 C ATOM 28 NZ LYS A 3 -7.271 6.646 -5.511 1.00 0.00 N ATOM 0 H LYS A 3 -5.201 0.870 -3.703 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.134 2.368 -6.313 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.073 3.273 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.887 4.163 -5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.535 4.038 -5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.426 3.673 -3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.251 5.760 -3.006 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.993 6.071 -4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.834 5.790 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.988 7.319 -3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.088 7.648 -5.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.635 6.052 -6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.258 6.418 -5.745 1.00 0.00 H new ATOM 42 N LEU A 4 -2.478 2.161 -6.212 1.00 0.00 N ATOM 43 CA LEU A 4 -1.123 1.592 -6.454 1.00 0.00 C ATOM 44 C LEU A 4 -0.194 1.948 -5.281 1.00 0.00 C ATOM 45 O LEU A 4 -0.642 2.155 -4.168 1.00 0.00 O ATOM 46 CB LEU A 4 -0.666 2.253 -7.763 1.00 0.00 C ATOM 47 CG LEU A 4 -1.060 1.392 -8.975 1.00 0.00 C ATOM 48 CD1 LEU A 4 -2.455 0.795 -8.775 1.00 0.00 C ATOM 49 CD2 LEU A 4 -1.069 2.273 -10.229 1.00 0.00 C ATOM 0 H LEU A 4 -2.640 3.074 -6.636 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.114 0.505 -6.530 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.115 3.242 -7.852 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.415 2.394 -7.747 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.340 0.581 -9.084 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.719 0.189 -9.641 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.459 0.172 -7.881 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.182 1.599 -8.660 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.347 1.671 -11.094 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.790 3.080 -10.101 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.076 2.695 -10.385 1.00 0.00 H new ATOM 61 N THR A 5 1.091 1.992 -5.511 1.00 0.00 N ATOM 62 CA THR A 5 2.060 2.304 -4.416 1.00 0.00 C ATOM 63 C THR A 5 1.942 3.767 -3.931 1.00 0.00 C ATOM 64 O THR A 5 1.377 4.032 -2.888 1.00 0.00 O ATOM 65 CB THR A 5 3.451 2.037 -5.012 1.00 0.00 C ATOM 66 OG1 THR A 5 3.325 1.346 -6.256 1.00 0.00 O ATOM 67 CG2 THR A 5 4.259 1.179 -4.041 1.00 0.00 C ATOM 0 H THR A 5 1.517 1.823 -6.422 1.00 0.00 H new ATOM 0 HA THR A 5 1.863 1.690 -3.537 1.00 0.00 H new ATOM 0 HB THR A 5 3.957 2.988 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.216 1.181 -6.630 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.247 0.987 -4.460 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.363 1.704 -3.092 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.744 0.232 -3.877 1.00 0.00 H new ATOM 75 N PHE A 6 2.481 4.720 -4.644 1.00 0.00 N ATOM 76 CA PHE A 6 2.411 6.145 -4.169 1.00 0.00 C ATOM 77 C PHE A 6 0.999 6.743 -4.300 1.00 0.00 C ATOM 78 O PHE A 6 0.833 7.880 -4.702 1.00 0.00 O ATOM 79 CB PHE A 6 3.417 6.907 -5.034 1.00 0.00 C ATOM 80 CG PHE A 6 4.436 7.577 -4.137 1.00 0.00 C ATOM 81 CD1 PHE A 6 4.969 6.894 -3.029 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.857 8.891 -4.408 1.00 0.00 C ATOM 83 CE1 PHE A 6 5.908 7.521 -2.201 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.798 9.512 -3.574 1.00 0.00 C ATOM 85 CZ PHE A 6 6.322 8.826 -2.475 1.00 0.00 C ATOM 0 H PHE A 6 2.965 4.581 -5.531 1.00 0.00 H new ATOM 0 HA PHE A 6 2.646 6.212 -3.107 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.914 6.224 -5.723 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.903 7.652 -5.641 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.653 5.883 -2.816 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.456 9.422 -5.258 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.313 6.995 -1.349 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.118 10.522 -3.781 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.049 9.306 -1.836 1.00 0.00 H new ATOM 95 N TRP A 7 -0.016 6.008 -3.928 1.00 0.00 N ATOM 96 CA TRP A 7 -1.399 6.555 -3.990 1.00 0.00 C ATOM 97 C TRP A 7 -1.889 6.773 -2.559 1.00 0.00 C ATOM 98 O TRP A 7 -2.029 5.826 -1.813 1.00 0.00 O ATOM 99 CB TRP A 7 -2.217 5.479 -4.695 1.00 0.00 C ATOM 100 CG TRP A 7 -1.856 5.448 -6.149 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.593 5.403 -6.635 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.739 5.459 -7.307 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.643 5.388 -8.010 1.00 0.00 N ATOM 104 CE2 TRP A 7 -1.945 5.419 -8.477 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.135 5.496 -7.453 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.517 5.419 -9.747 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.718 5.493 -8.728 1.00 0.00 C ATOM 108 CH2 TRP A 7 -3.911 5.456 -9.873 1.00 0.00 C ATOM 0 H TRP A 7 0.056 5.051 -3.583 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.472 7.506 -4.517 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.026 4.506 -4.241 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.282 5.682 -4.578 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.308 5.382 -6.040 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.180 5.358 -8.612 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.765 5.527 -6.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.891 5.391 -10.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.793 5.519 -8.828 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.365 5.456 -10.853 1.00 0.00 H new ATOM 119 N LYS A 8 -2.109 8.013 -2.163 1.00 0.00 N ATOM 120 CA LYS A 8 -2.557 8.318 -0.760 1.00 0.00 C ATOM 121 C LYS A 8 -3.449 7.200 -0.201 1.00 0.00 C ATOM 122 O LYS A 8 -4.608 7.081 -0.555 1.00 0.00 O ATOM 123 CB LYS A 8 -3.341 9.633 -0.870 1.00 0.00 C ATOM 124 CG LYS A 8 -3.119 10.469 0.394 1.00 0.00 C ATOM 125 CD LYS A 8 -2.074 11.550 0.113 1.00 0.00 C ATOM 126 CE LYS A 8 -2.200 12.663 1.159 1.00 0.00 C ATOM 127 NZ LYS A 8 -0.844 12.805 1.769 1.00 0.00 N ATOM 0 H LYS A 8 -1.996 8.833 -2.759 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.711 8.397 -0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.016 10.190 -1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.403 9.425 -0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.056 10.927 0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.786 9.830 1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.073 11.120 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.217 11.958 -0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.521 13.597 0.699 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.943 12.407 1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.865 13.552 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.565 11.905 2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.156 13.058 1.031 1.00 0.00 H new ATOM 141 N CYS A 9 -2.910 6.372 0.654 1.00 0.00 N ATOM 142 CA CYS A 9 -3.728 5.252 1.221 1.00 0.00 C ATOM 143 C CYS A 9 -4.032 5.485 2.702 1.00 0.00 C ATOM 144 O CYS A 9 -3.275 6.123 3.415 1.00 0.00 O ATOM 145 CB CYS A 9 -2.885 3.974 1.045 1.00 0.00 C ATOM 146 SG CYS A 9 -1.175 4.247 1.589 1.00 0.00 S ATOM 0 H CYS A 9 -1.946 6.419 0.984 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.688 5.176 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.328 3.160 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.894 3.669 -0.001 1.00 0.00 H new ATOM 151 N LYS A 10 -5.132 4.958 3.172 1.00 0.00 N ATOM 152 CA LYS A 10 -5.486 5.107 4.612 1.00 0.00 C ATOM 153 C LYS A 10 -4.857 3.952 5.400 1.00 0.00 C ATOM 154 O LYS A 10 -4.405 4.119 6.516 1.00 0.00 O ATOM 155 CB LYS A 10 -7.013 5.016 4.674 1.00 0.00 C ATOM 156 CG LYS A 10 -7.620 6.392 4.399 1.00 0.00 C ATOM 157 CD LYS A 10 -7.487 7.285 5.639 1.00 0.00 C ATOM 158 CE LYS A 10 -8.484 6.832 6.714 1.00 0.00 C ATOM 159 NZ LYS A 10 -7.644 6.370 7.856 1.00 0.00 N ATOM 0 H LYS A 10 -5.803 4.428 2.616 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.127 6.045 5.035 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.375 4.295 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.327 4.658 5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.117 6.857 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.671 6.287 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.470 7.234 6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.674 8.325 5.371 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.140 7.650 7.013 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.123 6.030 6.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.247 5.906 8.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.931 5.695 7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.167 7.187 8.289 1.00 0.00 H new ATOM 173 N ASN A 11 -4.827 2.775 4.820 1.00 0.00 N ATOM 174 CA ASN A 11 -4.227 1.605 5.522 1.00 0.00 C ATOM 175 C ASN A 11 -3.360 0.790 4.554 1.00 0.00 C ATOM 176 O ASN A 11 -3.048 1.219 3.460 1.00 0.00 O ATOM 177 CB ASN A 11 -5.407 0.771 6.031 1.00 0.00 C ATOM 178 CG ASN A 11 -6.167 0.160 4.850 1.00 0.00 C ATOM 179 OD1 ASN A 11 -5.689 -0.743 4.203 1.00 0.00 O ATOM 180 ND2 ASN A 11 -7.338 0.621 4.545 1.00 0.00 N ATOM 0 H ASN A 11 -5.194 2.578 3.889 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.580 1.915 6.342 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.047 -0.019 6.690 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.077 1.397 6.621 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.855 0.223 3.761 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.744 1.383 5.089 1.00 0.00 H new ATOM 187 N LYS A 12 -2.961 -0.385 4.968 1.00 0.00 N ATOM 188 CA LYS A 12 -2.084 -1.259 4.112 1.00 0.00 C ATOM 189 C LYS A 12 -2.872 -1.970 2.989 1.00 0.00 C ATOM 190 O LYS A 12 -2.518 -1.877 1.830 1.00 0.00 O ATOM 191 CB LYS A 12 -1.495 -2.283 5.091 1.00 0.00 C ATOM 192 CG LYS A 12 -0.515 -3.213 4.362 1.00 0.00 C ATOM 193 CD LYS A 12 0.088 -4.201 5.369 1.00 0.00 C ATOM 194 CE LYS A 12 1.037 -5.171 4.648 1.00 0.00 C ATOM 195 NZ LYS A 12 1.340 -6.244 5.640 1.00 0.00 N ATOM 0 H LYS A 12 -3.206 -0.786 5.873 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.324 -0.672 3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.982 -1.767 5.903 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.296 -2.869 5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.030 -3.754 3.568 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.275 -2.630 3.889 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.629 -3.658 6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.707 -4.758 5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.571 -5.584 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.947 -4.664 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.984 -6.940 5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.791 -5.825 6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.457 -6.716 5.922 1.00 0.00 H new ATOM 209 N LYS A 13 -3.925 -2.686 3.317 1.00 0.00 N ATOM 210 CA LYS A 13 -4.718 -3.404 2.252 1.00 0.00 C ATOM 211 C LYS A 13 -5.350 -2.402 1.259 1.00 0.00 C ATOM 212 O LYS A 13 -5.842 -2.786 0.213 1.00 0.00 O ATOM 213 CB LYS A 13 -5.809 -4.201 3.006 1.00 0.00 C ATOM 214 CG LYS A 13 -6.775 -3.255 3.731 1.00 0.00 C ATOM 215 CD LYS A 13 -8.008 -4.044 4.180 1.00 0.00 C ATOM 216 CE LYS A 13 -8.923 -4.298 2.977 1.00 0.00 C ATOM 217 NZ LYS A 13 -10.213 -3.634 3.319 1.00 0.00 N ATOM 0 H LYS A 13 -4.271 -2.806 4.269 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.083 -4.061 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.362 -4.823 2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.342 -4.873 3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.283 -2.804 4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.070 -2.440 3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.704 -4.992 4.624 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.547 -3.490 4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.497 -3.883 2.064 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.063 -5.366 2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.889 -3.767 2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.600 -4.054 4.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.051 -2.617 3.468 1.00 0.00 H new ATOM 231 N GLU A 14 -5.341 -1.123 1.571 1.00 0.00 N ATOM 232 CA GLU A 14 -5.931 -0.109 0.645 1.00 0.00 C ATOM 233 C GLU A 14 -5.179 -0.104 -0.704 1.00 0.00 C ATOM 234 O GLU A 14 -5.707 0.327 -1.712 1.00 0.00 O ATOM 235 CB GLU A 14 -5.752 1.227 1.378 1.00 0.00 C ATOM 236 CG GLU A 14 -6.165 2.393 0.477 1.00 0.00 C ATOM 237 CD GLU A 14 -7.382 3.089 1.069 1.00 0.00 C ATOM 238 OE1 GLU A 14 -8.464 2.533 0.971 1.00 0.00 O ATOM 239 OE2 GLU A 14 -7.218 4.172 1.596 1.00 0.00 O ATOM 0 H GLU A 14 -4.948 -0.741 2.431 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.976 -0.314 0.411 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.352 1.233 2.288 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.712 1.345 1.682 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.341 3.100 0.379 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.393 2.029 -0.525 1.00 0.00 H new ATOM 246 N CYS A 15 -3.956 -0.576 -0.741 1.00 0.00 N ATOM 247 CA CYS A 15 -3.204 -0.592 -2.038 1.00 0.00 C ATOM 248 C CYS A 15 -3.484 -1.902 -2.787 1.00 0.00 C ATOM 249 O CYS A 15 -3.269 -2.976 -2.259 1.00 0.00 O ATOM 250 CB CYS A 15 -1.713 -0.494 -1.680 1.00 0.00 C ATOM 251 SG CYS A 15 -1.482 0.386 -0.112 1.00 0.00 S ATOM 0 H CYS A 15 -3.449 -0.948 0.062 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.507 0.232 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.286 -1.494 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.177 0.024 -2.475 1.00 0.00 H new ATOM 256 N CYS A 16 -3.947 -1.816 -4.021 1.00 0.00 N ATOM 257 CA CYS A 16 -4.234 -3.054 -4.818 1.00 0.00 C ATOM 258 C CYS A 16 -2.998 -3.944 -4.837 1.00 0.00 C ATOM 259 O CYS A 16 -3.064 -5.112 -4.506 1.00 0.00 O ATOM 260 CB CYS A 16 -4.577 -2.573 -6.232 1.00 0.00 C ATOM 261 SG CYS A 16 -6.381 -2.543 -6.442 1.00 0.00 S ATOM 0 H CYS A 16 -4.137 -0.939 -4.506 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.052 -3.637 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.164 -1.578 -6.399 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.125 -3.234 -6.972 1.00 0.00 H new ATOM 266 N GLY A 17 -1.865 -3.396 -5.192 1.00 0.00 N ATOM 267 CA GLY A 17 -0.615 -4.202 -5.197 1.00 0.00 C ATOM 268 C GLY A 17 -0.154 -4.329 -3.757 1.00 0.00 C ATOM 269 O GLY A 17 0.371 -3.387 -3.199 1.00 0.00 O ATOM 0 H GLY A 17 -1.754 -2.423 -5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.794 -5.186 -5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.151 -3.720 -5.804 1.00 0.00 H new ATOM 273 N TRP A 18 -0.388 -5.467 -3.151 1.00 0.00 N ATOM 274 CA TRP A 18 -0.007 -5.686 -1.719 1.00 0.00 C ATOM 275 C TRP A 18 1.255 -4.909 -1.347 1.00 0.00 C ATOM 276 O TRP A 18 2.363 -5.305 -1.649 1.00 0.00 O ATOM 277 CB TRP A 18 0.217 -7.196 -1.586 1.00 0.00 C ATOM 278 CG TRP A 18 -1.105 -7.890 -1.441 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.205 -7.363 -0.848 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.483 -9.229 -1.881 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.229 -8.289 -0.903 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.834 -9.455 -1.529 1.00 0.00 C ATOM 283 CE3 TRP A 18 -0.794 -10.253 -2.547 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.479 -10.655 -1.824 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.441 -11.464 -2.846 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.778 -11.663 -2.487 1.00 0.00 C ATOM 0 H TRP A 18 -0.835 -6.268 -3.596 1.00 0.00 H new ATOM 0 HA TRP A 18 -0.783 -5.328 -1.042 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.744 -7.574 -2.462 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.846 -7.406 -0.721 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.270 -6.380 -0.405 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.164 -8.131 -0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.238 -10.110 -2.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.511 -10.803 -1.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.901 -12.248 -3.357 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.268 -12.596 -2.723 1.00 0.00 H new ATOM 297 N ASN A 19 1.067 -3.792 -0.703 1.00 0.00 N ATOM 298 CA ASN A 19 2.209 -2.925 -0.287 1.00 0.00 C ATOM 299 C ASN A 19 1.932 -2.392 1.127 1.00 0.00 C ATOM 300 O ASN A 19 0.972 -2.794 1.762 1.00 0.00 O ATOM 301 CB ASN A 19 2.206 -1.796 -1.324 1.00 0.00 C ATOM 302 CG ASN A 19 3.538 -1.048 -1.292 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.797 -0.314 -0.369 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.407 -1.214 -2.249 1.00 0.00 N ATOM 0 H ASN A 19 0.149 -3.434 -0.441 1.00 0.00 H new ATOM 0 HA ASN A 19 3.171 -3.436 -0.252 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.035 -2.207 -2.319 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.388 -1.106 -1.119 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.301 -0.725 -2.216 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.193 -1.833 -3.031 1.00 0.00 H new ATOM 311 N ALA A 20 2.749 -1.505 1.633 1.00 0.00 N ATOM 312 CA ALA A 20 2.515 -0.972 3.005 1.00 0.00 C ATOM 313 C ALA A 20 2.262 0.536 2.976 1.00 0.00 C ATOM 314 O ALA A 20 3.041 1.302 2.433 1.00 0.00 O ATOM 315 CB ALA A 20 3.806 -1.263 3.770 1.00 0.00 C ATOM 0 H ALA A 20 3.567 -1.128 1.155 1.00 0.00 H new ATOM 0 HA ALA A 20 1.640 -1.431 3.465 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.713 -0.899 4.793 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.987 -2.338 3.782 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.640 -0.760 3.281 1.00 0.00 H new ATOM 321 N CYS A 21 1.198 0.972 3.600 1.00 0.00 N ATOM 322 CA CYS A 21 0.906 2.437 3.664 1.00 0.00 C ATOM 323 C CYS A 21 1.796 3.017 4.765 1.00 0.00 C ATOM 324 O CYS A 21 1.423 3.051 5.925 1.00 0.00 O ATOM 325 CB CYS A 21 -0.584 2.529 4.025 1.00 0.00 C ATOM 326 SG CYS A 21 -1.242 4.164 3.607 1.00 0.00 S ATOM 0 H CYS A 21 0.517 0.376 4.069 1.00 0.00 H new ATOM 0 HA CYS A 21 1.101 2.984 2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.141 1.759 3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.718 2.338 5.090 1.00 0.00 H new ATOM 331 N ALA A 22 3.000 3.409 4.418 1.00 0.00 N ATOM 332 CA ALA A 22 3.956 3.916 5.448 1.00 0.00 C ATOM 333 C ALA A 22 4.229 5.416 5.309 1.00 0.00 C ATOM 334 O ALA A 22 3.875 6.193 6.172 1.00 0.00 O ATOM 335 CB ALA A 22 5.244 3.117 5.206 1.00 0.00 C ATOM 0 H ALA A 22 3.360 3.399 3.464 1.00 0.00 H new ATOM 0 HA ALA A 22 3.552 3.788 6.452 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.005 3.427 5.923 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.041 2.053 5.330 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.602 3.303 4.194 1.00 0.00 H new ATOM 341 N LEU A 23 4.888 5.824 4.253 1.00 0.00 N ATOM 342 CA LEU A 23 5.222 7.276 4.077 1.00 0.00 C ATOM 343 C LEU A 23 3.983 8.059 3.604 1.00 0.00 C ATOM 344 O LEU A 23 4.032 8.786 2.634 1.00 0.00 O ATOM 345 CB LEU A 23 6.323 7.297 3.001 1.00 0.00 C ATOM 346 CG LEU A 23 7.702 6.909 3.586 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.564 6.082 4.867 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.475 6.086 2.554 1.00 0.00 C ATOM 0 H LEU A 23 5.211 5.214 3.502 1.00 0.00 H new ATOM 0 HA LEU A 23 5.548 7.742 5.007 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.061 6.607 2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.382 8.292 2.560 1.00 0.00 H new ATOM 0 HG LEU A 23 8.232 7.831 3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.554 5.830 5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.025 6.660 5.617 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.014 5.166 4.651 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.447 5.811 2.963 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.913 5.183 2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.616 6.677 1.649 1.00 0.00 H new ATOM 360 N GLY A 24 2.874 7.901 4.277 1.00 0.00 N ATOM 361 CA GLY A 24 1.623 8.607 3.863 1.00 0.00 C ATOM 362 C GLY A 24 1.056 7.955 2.590 1.00 0.00 C ATOM 363 O GLY A 24 0.059 8.398 2.049 1.00 0.00 O ATOM 0 H GLY A 24 2.779 7.309 5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.886 8.562 4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.832 9.661 3.681 1.00 0.00 H new ATOM 367 N ILE A 25 1.688 6.904 2.104 1.00 0.00 N ATOM 368 CA ILE A 25 1.209 6.215 0.871 1.00 0.00 C ATOM 369 C ILE A 25 1.706 4.763 0.889 1.00 0.00 C ATOM 370 O ILE A 25 2.352 4.332 1.831 1.00 0.00 O ATOM 371 CB ILE A 25 1.829 6.962 -0.328 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.379 8.339 0.082 1.00 0.00 C ATOM 373 CG2 ILE A 25 0.766 7.165 -1.395 1.00 0.00 C ATOM 374 CD1 ILE A 25 2.958 9.050 -1.143 1.00 0.00 C ATOM 0 H ILE A 25 2.525 6.496 2.521 1.00 0.00 H new ATOM 0 HA ILE A 25 0.121 6.215 0.807 1.00 0.00 H new ATOM 0 HB ILE A 25 2.654 6.358 -0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.585 8.942 0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.150 8.221 0.844 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.199 7.693 -2.245 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.390 6.196 -1.723 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -0.055 7.752 -0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.346 10.025 -0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.765 8.450 -1.564 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.176 9.182 -1.891 1.00 0.00 H new ATOM 386 N CYS A 26 1.447 4.016 -0.149 1.00 0.00 N ATOM 387 CA CYS A 26 1.933 2.604 -0.179 1.00 0.00 C ATOM 388 C CYS A 26 3.367 2.590 -0.724 1.00 0.00 C ATOM 389 O CYS A 26 3.608 3.011 -1.838 1.00 0.00 O ATOM 390 CB CYS A 26 0.976 1.854 -1.121 1.00 0.00 C ATOM 391 SG CYS A 26 -0.746 2.186 -0.658 1.00 0.00 S ATOM 0 H CYS A 26 0.925 4.317 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 26 1.946 2.138 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.150 2.165 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.173 0.783 -1.074 1.00 0.00 H new ATOM 396 N MET A 27 4.323 2.134 0.040 1.00 0.00 N ATOM 397 CA MET A 27 5.725 2.129 -0.474 1.00 0.00 C ATOM 398 C MET A 27 6.500 0.868 -0.053 1.00 0.00 C ATOM 399 O MET A 27 6.856 0.064 -0.895 1.00 0.00 O ATOM 400 CB MET A 27 6.363 3.392 0.115 1.00 0.00 C ATOM 401 CG MET A 27 6.196 4.553 -0.863 1.00 0.00 C ATOM 402 SD MET A 27 7.814 5.006 -1.530 1.00 0.00 S ATOM 403 CE MET A 27 7.585 4.312 -3.187 1.00 0.00 C ATOM 0 H MET A 27 4.198 1.769 0.984 1.00 0.00 H new ATOM 0 HA MET A 27 5.746 2.120 -1.564 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.896 3.637 1.069 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.421 3.219 0.313 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.523 4.269 -1.672 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.745 5.407 -0.358 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.558 4.108 -3.634 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.016 3.385 -3.118 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.043 5.025 -3.808 1.00 0.00 H new ATOM 413 N PRO A 28 6.788 0.753 1.227 1.00 0.00 N ATOM 414 CA PRO A 28 7.596 -0.398 1.721 1.00 0.00 C ATOM 415 C PRO A 28 6.800 -1.708 1.750 1.00 0.00 C ATOM 416 O PRO A 28 6.191 -2.051 2.739 1.00 0.00 O ATOM 417 CB PRO A 28 8.000 0.036 3.132 1.00 0.00 C ATOM 418 CG PRO A 28 6.947 1.007 3.559 1.00 0.00 C ATOM 419 CD PRO A 28 6.398 1.661 2.316 1.00 0.00 C ATOM 0 HA PRO A 28 8.445 -0.612 1.072 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.046 -0.817 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.987 0.499 3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.154 0.496 4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.366 1.755 4.232 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.315 1.775 2.371 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.816 2.657 2.173 1.00 0.00 H new ATOM 427 N ARG A 29 6.843 -2.444 0.675 1.00 0.00 N ATOM 428 CA ARG A 29 6.124 -3.761 0.609 1.00 0.00 C ATOM 429 C ARG A 29 6.713 -4.738 1.647 1.00 0.00 C ATOM 430 O ARG A 29 5.976 -5.577 2.150 1.00 0.00 O ATOM 431 CB ARG A 29 6.364 -4.253 -0.831 1.00 0.00 C ATOM 432 CG ARG A 29 6.363 -5.785 -0.899 1.00 0.00 C ATOM 433 CD ARG A 29 4.936 -6.306 -0.701 1.00 0.00 C ATOM 434 NE ARG A 29 5.022 -7.784 -0.898 1.00 0.00 N ATOM 435 CZ ARG A 29 5.413 -8.578 0.076 1.00 0.00 C ATOM 436 NH1 ARG A 29 5.790 -8.087 1.228 1.00 0.00 N ATOM 437 NH2 ARG A 29 5.436 -9.863 -0.111 1.00 0.00 N ATOM 438 OXT ARG A 29 7.895 -4.638 1.918 1.00 0.00 O ATOM 0 H ARG A 29 7.350 -2.192 -0.174 1.00 0.00 H new ATOM 0 HA ARG A 29 5.061 -3.682 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.590 -3.856 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.318 -3.870 -1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.752 -6.117 -1.862 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.020 -6.194 -0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.564 -6.063 0.294 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.250 -5.854 -1.417 1.00 0.00 H new ATOM 0 HE ARG A 29 4.774 -8.185 -1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.783 -7.078 1.379 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.091 -8.713 1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.152 -10.253 -1.010 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.738 -10.482 0.641 1.00 0.00 H new