USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 1 SER N :NH3+ -137:sc= 0.0917 (180deg=0) USER MOD Single : A 1 SER OG : rot 53:sc= 0.161 USER MOD Single : A 7 LYS NZ :NH3+ 148:sc= -0.0933 (180deg=-0.579) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.149 K(o=-0.15,f=-1.8!) USER MOD Single : A 15 HIS : no HD1:sc= -0.693 K(o=-0.69,f=-2) USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= 1.06 (180deg=0.408) USER MOD Single : A 30 SER OG : rot -120:sc= -0.154 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -155:sc= -0.126 (180deg=-0.621) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.010 3.671 -6.833 1.00 0.00 N ATOM 2 CA SER A 1 -0.360 2.674 -5.992 1.00 0.00 C ATOM 3 C SER A 1 -1.360 1.620 -5.526 1.00 0.00 C ATOM 4 O SER A 1 -1.892 1.701 -4.419 1.00 0.00 O ATOM 5 CB SER A 1 0.293 3.344 -4.781 1.00 0.00 C ATOM 6 OG SER A 1 -0.586 4.280 -4.181 1.00 0.00 O ATOM 0 H1 SER A 1 -0.404 3.883 -7.651 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.924 3.302 -7.165 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.166 4.540 -6.283 1.00 0.00 H new ATOM 0 HA SER A 1 0.410 2.182 -6.585 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.576 2.586 -4.051 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.209 3.847 -5.090 1.00 0.00 H new ATOM 0 HG SER A 1 -1.441 3.845 -3.982 1.00 0.00 H new ATOM 12 N GLU A 2 -1.610 0.632 -6.379 1.00 0.00 N ATOM 13 CA GLU A 2 -2.547 -0.437 -6.055 1.00 0.00 C ATOM 14 C GLU A 2 -2.037 -1.781 -6.567 1.00 0.00 C ATOM 15 O GLU A 2 -1.841 -1.966 -7.769 1.00 0.00 O ATOM 16 CB GLU A 2 -3.923 -0.140 -6.656 1.00 0.00 C ATOM 17 CG GLU A 2 -5.019 -1.064 -6.154 1.00 0.00 C ATOM 18 CD GLU A 2 -6.389 -0.683 -6.679 1.00 0.00 C ATOM 19 OE1 GLU A 2 -7.074 0.126 -6.017 1.00 0.00 O ATOM 20 OE2 GLU A 2 -6.778 -1.193 -7.750 1.00 0.00 O ATOM 0 H GLU A 2 -1.177 0.550 -7.299 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.636 -0.490 -4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.195 0.890 -6.427 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.861 -0.220 -7.741 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.791 -2.087 -6.453 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.034 -1.046 -5.064 1.00 0.00 H new ATOM 27 N ASP A 3 -1.823 -2.715 -5.647 1.00 0.00 N ATOM 28 CA ASP A 3 -1.336 -4.043 -6.004 1.00 0.00 C ATOM 29 C ASP A 3 -2.425 -5.092 -5.808 1.00 0.00 C ATOM 30 O ASP A 3 -2.291 -6.233 -6.253 1.00 0.00 O ATOM 31 CB ASP A 3 -0.108 -4.401 -5.166 1.00 0.00 C ATOM 32 CG ASP A 3 1.008 -3.386 -5.310 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.388 -3.081 -6.460 1.00 0.00 O ATOM 34 OD2 ASP A 3 1.502 -2.896 -4.273 1.00 0.00 O ATOM 0 H ASP A 3 -1.979 -2.577 -4.648 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.056 -4.030 -7.057 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.396 -4.473 -4.117 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.258 -5.383 -5.464 1.00 0.00 H new ATOM 39 N CYS A 4 -3.504 -4.700 -5.140 1.00 0.00 N ATOM 40 CA CYS A 4 -4.617 -5.606 -4.883 1.00 0.00 C ATOM 41 C CYS A 4 -5.776 -4.869 -4.217 1.00 0.00 C ATOM 42 O CYS A 4 -5.576 -3.860 -3.541 1.00 0.00 O ATOM 43 CB CYS A 4 -4.162 -6.768 -3.998 1.00 0.00 C ATOM 44 SG CYS A 4 -3.790 -6.294 -2.280 1.00 0.00 S ATOM 0 H CYS A 4 -3.632 -3.760 -4.766 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.961 -5.999 -5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.939 -7.532 -3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.274 -7.220 -4.439 1.00 0.00 H new ATOM 49 N ILE A 5 -6.986 -5.382 -4.413 1.00 0.00 N ATOM 50 CA ILE A 5 -8.176 -4.774 -3.831 1.00 0.00 C ATOM 51 C ILE A 5 -8.352 -5.195 -2.375 1.00 0.00 C ATOM 52 O ILE A 5 -8.477 -6.377 -2.056 1.00 0.00 O ATOM 53 CB ILE A 5 -9.444 -5.151 -4.619 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.227 -4.923 -6.116 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.636 -4.346 -4.122 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.473 -5.136 -6.947 1.00 0.00 C ATOM 0 H ILE A 5 -7.168 -6.217 -4.970 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.035 -3.694 -3.881 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.653 -6.209 -4.458 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.866 -3.906 -6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.446 -5.596 -6.468 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.525 -4.624 -4.689 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.800 -4.554 -3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.438 -3.283 -4.256 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.245 -4.957 -7.998 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.824 -6.160 -6.821 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.250 -4.444 -6.622 1.00 0.00 H new ATOM 68 N PRO A 6 -8.364 -4.204 -1.471 1.00 0.00 N ATOM 69 CA PRO A 6 -8.526 -4.447 -0.034 1.00 0.00 C ATOM 70 C PRO A 6 -9.933 -4.918 0.319 1.00 0.00 C ATOM 71 O PRO A 6 -10.738 -5.217 -0.563 1.00 0.00 O ATOM 72 CB PRO A 6 -8.249 -3.077 0.590 1.00 0.00 C ATOM 73 CG PRO A 6 -8.575 -2.098 -0.484 1.00 0.00 C ATOM 74 CD PRO A 6 -8.219 -2.772 -1.781 1.00 0.00 C ATOM 0 HA PRO A 6 -7.864 -5.236 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.864 -2.913 1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.209 -2.988 0.904 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.631 -1.830 -0.460 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.009 -1.175 -0.356 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.884 -2.466 -2.589 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.204 -2.529 -2.095 1.00 0.00 H new ATOM 82 N LYS A 7 -10.223 -4.981 1.614 1.00 0.00 N ATOM 83 CA LYS A 7 -11.533 -5.414 2.085 1.00 0.00 C ATOM 84 C LYS A 7 -12.579 -4.327 1.859 1.00 0.00 C ATOM 85 O LYS A 7 -12.472 -3.227 2.402 1.00 0.00 O ATOM 86 CB LYS A 7 -11.470 -5.776 3.570 1.00 0.00 C ATOM 87 CG LYS A 7 -12.604 -6.678 4.025 1.00 0.00 C ATOM 88 CD LYS A 7 -12.549 -6.932 5.522 1.00 0.00 C ATOM 89 CE LYS A 7 -12.719 -5.644 6.313 1.00 0.00 C ATOM 90 NZ LYS A 7 -11.412 -5.092 6.763 1.00 0.00 N ATOM 0 H LYS A 7 -9.568 -4.737 2.357 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.823 -6.296 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.520 -6.269 3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.487 -4.859 4.160 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.559 -6.221 3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.551 -7.627 3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.331 -7.638 5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.596 -7.395 5.779 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.232 -4.905 5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.352 -5.832 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.466 -4.054 6.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.190 -5.455 7.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.666 -5.381 6.099 1.00 0.00 H new ATOM 104 N TRP A 8 -13.589 -4.642 1.056 1.00 0.00 N ATOM 105 CA TRP A 8 -14.655 -3.691 0.761 1.00 0.00 C ATOM 106 C TRP A 8 -14.098 -2.437 0.097 1.00 0.00 C ATOM 107 O TRP A 8 -14.039 -1.372 0.711 1.00 0.00 O ATOM 108 CB TRP A 8 -15.402 -3.317 2.042 1.00 0.00 C ATOM 109 CG TRP A 8 -15.817 -4.504 2.857 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.261 -5.707 2.386 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.828 -4.601 4.285 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.547 -6.546 3.436 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.289 -5.892 4.611 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.491 -3.725 5.320 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.422 -6.324 5.928 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.624 -4.155 6.627 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.085 -5.445 6.922 1.00 0.00 C ATOM 0 H TRP A 8 -13.692 -5.547 0.598 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.351 -4.166 0.069 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.766 -2.673 2.650 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.287 -2.737 1.781 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.371 -5.961 1.342 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.895 -7.501 3.353 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.133 -2.730 5.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.778 -7.317 6.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.368 -3.485 7.435 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.176 -5.752 7.953 1.00 0.00 H new ATOM 128 N LYS A 9 -13.690 -2.570 -1.160 1.00 0.00 N ATOM 129 CA LYS A 9 -13.138 -1.447 -1.909 1.00 0.00 C ATOM 130 C LYS A 9 -13.901 -1.235 -3.213 1.00 0.00 C ATOM 131 O LYS A 9 -13.835 -0.164 -3.814 1.00 0.00 O ATOM 132 CB LYS A 9 -11.656 -1.684 -2.206 1.00 0.00 C ATOM 133 CG LYS A 9 -10.831 -0.409 -2.244 1.00 0.00 C ATOM 134 CD LYS A 9 -10.884 0.329 -0.917 1.00 0.00 C ATOM 135 CE LYS A 9 -9.647 1.188 -0.707 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.414 1.483 0.734 1.00 0.00 N ATOM 0 H LYS A 9 -13.731 -3.445 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.241 -0.550 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.244 -2.350 -1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.563 -2.195 -3.164 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.796 -0.651 -2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.200 0.241 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.774 0.957 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.971 -0.390 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.776 0.677 -1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.757 2.123 -1.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.562 2.071 0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.234 1.993 1.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.283 0.592 1.254 1.00 0.00 H new ATOM 150 N GLY A 10 -14.626 -2.263 -3.643 1.00 0.00 N ATOM 151 CA GLY A 10 -15.392 -2.168 -4.872 1.00 0.00 C ATOM 152 C GLY A 10 -14.758 -2.940 -6.012 1.00 0.00 C ATOM 153 O GLY A 10 -13.720 -2.540 -6.541 1.00 0.00 O ATOM 0 H GLY A 10 -14.697 -3.160 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.400 -2.545 -4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.488 -1.120 -5.156 1.00 0.00 H new ATOM 157 N CYS A 11 -15.381 -4.050 -6.391 1.00 0.00 N ATOM 158 CA CYS A 11 -14.871 -4.882 -7.474 1.00 0.00 C ATOM 159 C CYS A 11 -15.890 -4.987 -8.606 1.00 0.00 C ATOM 160 O CYS A 11 -16.106 -6.064 -9.163 1.00 0.00 O ATOM 161 CB CYS A 11 -14.525 -6.279 -6.953 1.00 0.00 C ATOM 162 SG CYS A 11 -15.937 -7.172 -6.226 1.00 0.00 S ATOM 0 H CYS A 11 -16.241 -4.395 -5.964 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.968 -4.413 -7.864 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.118 -6.871 -7.773 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.739 -6.191 -6.203 1.00 0.00 H new ATOM 167 N VAL A 12 -16.513 -3.862 -8.940 1.00 0.00 N ATOM 168 CA VAL A 12 -17.508 -3.826 -10.005 1.00 0.00 C ATOM 169 C VAL A 12 -16.903 -4.256 -11.337 1.00 0.00 C ATOM 170 O VAL A 12 -17.619 -4.633 -12.263 1.00 0.00 O ATOM 171 CB VAL A 12 -18.114 -2.419 -10.160 1.00 0.00 C ATOM 172 CG1 VAL A 12 -18.958 -2.064 -8.945 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.017 -1.387 -10.377 1.00 0.00 C ATOM 0 H VAL A 12 -16.346 -2.963 -8.488 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.297 -4.524 -9.725 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.762 -2.416 -11.036 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.378 -1.066 -9.073 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.767 -2.787 -8.840 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.335 -2.084 -8.051 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.464 -0.398 -10.485 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.341 -1.389 -9.522 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.459 -1.633 -11.280 1.00 0.00 H new ATOM 183 N ASN A 13 -15.578 -4.198 -11.425 1.00 0.00 N ATOM 184 CA ASN A 13 -14.875 -4.582 -12.644 1.00 0.00 C ATOM 185 C ASN A 13 -13.702 -5.505 -12.328 1.00 0.00 C ATOM 186 O ASN A 13 -13.449 -6.472 -13.046 1.00 0.00 O ATOM 187 CB ASN A 13 -14.376 -3.338 -13.382 1.00 0.00 C ATOM 188 CG ASN A 13 -15.438 -2.733 -14.279 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.504 -3.316 -14.478 1.00 0.00 O ATOM 190 ND2 ASN A 13 -15.152 -1.557 -14.825 1.00 0.00 N ATOM 0 H ASN A 13 -14.970 -3.889 -10.667 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.575 -5.120 -13.284 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.051 -2.594 -12.655 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.504 -3.600 -13.981 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -15.829 -1.101 -15.437 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -14.256 -1.110 -14.632 1.00 0.00 H new ATOM 197 N ARG A 14 -12.989 -5.199 -11.249 1.00 0.00 N ATOM 198 CA ARG A 14 -11.843 -6.000 -10.838 1.00 0.00 C ATOM 199 C ARG A 14 -12.262 -7.081 -9.846 1.00 0.00 C ATOM 200 O ARG A 14 -12.036 -6.955 -8.642 1.00 0.00 O ATOM 201 CB ARG A 14 -10.768 -5.108 -10.212 1.00 0.00 C ATOM 202 CG ARG A 14 -10.077 -4.195 -11.211 1.00 0.00 C ATOM 203 CD ARG A 14 -8.572 -4.168 -10.994 1.00 0.00 C ATOM 204 NE ARG A 14 -7.977 -2.912 -11.442 1.00 0.00 N ATOM 205 CZ ARG A 14 -7.768 -2.613 -12.719 1.00 0.00 C ATOM 206 NH1 ARG A 14 -8.105 -3.474 -13.669 1.00 0.00 N ATOM 207 NH2 ARG A 14 -7.221 -1.450 -13.048 1.00 0.00 N ATOM 0 H ARG A 14 -13.185 -4.402 -10.644 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.434 -6.484 -11.725 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.223 -4.499 -9.430 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.020 -5.738 -9.731 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.293 -4.533 -12.224 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.477 -3.185 -11.120 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.356 -4.314 -9.936 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.113 -4.998 -11.531 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.707 -2.227 -10.736 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.526 -4.369 -13.420 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.943 -3.241 -14.649 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.961 -0.785 -12.320 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.061 -1.221 -14.029 1.00 0.00 H new ATOM 221 N HIS A 15 -12.874 -8.143 -10.360 1.00 0.00 N ATOM 222 CA HIS A 15 -13.326 -9.247 -9.520 1.00 0.00 C ATOM 223 C HIS A 15 -12.145 -10.096 -9.059 1.00 0.00 C ATOM 224 O HIS A 15 -11.991 -10.367 -7.869 1.00 0.00 O ATOM 225 CB HIS A 15 -14.328 -10.116 -10.279 1.00 0.00 C ATOM 226 CG HIS A 15 -15.596 -9.401 -10.630 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.620 -8.191 -11.292 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.890 -9.732 -10.410 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.873 -7.808 -11.461 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.663 -8.726 -10.935 1.00 0.00 N ATOM 0 H HIS A 15 -13.068 -8.263 -11.354 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.815 -8.827 -8.641 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.861 -10.480 -11.194 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.569 -10.990 -9.675 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.248 -10.622 -9.914 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.196 -6.899 -11.947 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.682 -8.693 -10.921 1.00 0.00 H new ATOM 238 N GLY A 16 -11.314 -10.513 -10.009 1.00 0.00 N ATOM 239 CA GLY A 16 -10.159 -11.327 -9.680 1.00 0.00 C ATOM 240 C GLY A 16 -8.915 -10.497 -9.436 1.00 0.00 C ATOM 241 O GLY A 16 -7.900 -10.673 -10.110 1.00 0.00 O ATOM 0 H GLY A 16 -11.420 -10.301 -11.001 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.377 -11.919 -8.791 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.970 -12.029 -10.492 1.00 0.00 H new ATOM 245 N ASP A 17 -8.992 -9.588 -8.470 1.00 0.00 N ATOM 246 CA ASP A 17 -7.864 -8.726 -8.139 1.00 0.00 C ATOM 247 C ASP A 17 -7.845 -8.405 -6.647 1.00 0.00 C ATOM 248 O ASP A 17 -7.168 -7.473 -6.211 1.00 0.00 O ATOM 249 CB ASP A 17 -7.927 -7.432 -8.951 1.00 0.00 C ATOM 250 CG ASP A 17 -8.183 -7.685 -10.424 1.00 0.00 C ATOM 251 OD1 ASP A 17 -9.320 -8.068 -10.770 1.00 0.00 O ATOM 252 OD2 ASP A 17 -7.247 -7.500 -11.229 1.00 0.00 O ATOM 0 H ASP A 17 -9.824 -9.429 -7.902 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.946 -9.258 -8.390 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.716 -6.794 -8.552 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.989 -6.888 -8.836 1.00 0.00 H new ATOM 257 N CYS A 18 -8.592 -9.182 -5.870 1.00 0.00 N ATOM 258 CA CYS A 18 -8.663 -8.980 -4.428 1.00 0.00 C ATOM 259 C CYS A 18 -7.425 -9.545 -3.738 1.00 0.00 C ATOM 260 O CYS A 18 -6.912 -10.597 -4.122 1.00 0.00 O ATOM 261 CB CYS A 18 -9.922 -9.640 -3.862 1.00 0.00 C ATOM 262 SG CYS A 18 -11.433 -9.306 -4.822 1.00 0.00 S ATOM 0 H CYS A 18 -9.157 -9.958 -6.215 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.705 -7.908 -4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.765 -10.718 -3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.071 -9.295 -2.839 1.00 0.00 H new ATOM 267 N CYS A 19 -6.949 -8.839 -2.718 1.00 0.00 N ATOM 268 CA CYS A 19 -5.771 -9.268 -1.974 1.00 0.00 C ATOM 269 C CYS A 19 -5.918 -10.714 -1.510 1.00 0.00 C ATOM 270 O CYS A 19 -7.027 -11.241 -1.430 1.00 0.00 O ATOM 271 CB CYS A 19 -5.544 -8.355 -0.767 1.00 0.00 C ATOM 272 SG CYS A 19 -5.431 -6.585 -1.185 1.00 0.00 S ATOM 0 H CYS A 19 -7.361 -7.967 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.909 -9.203 -2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.359 -8.499 -0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.626 -8.658 -0.263 1.00 0.00 H new ATOM 277 N GLU A 20 -4.791 -11.349 -1.205 1.00 0.00 N ATOM 278 CA GLU A 20 -4.794 -12.735 -0.750 1.00 0.00 C ATOM 279 C GLU A 20 -5.763 -12.922 0.415 1.00 0.00 C ATOM 280 O GLU A 20 -5.699 -12.204 1.411 1.00 0.00 O ATOM 281 CB GLU A 20 -3.386 -13.161 -0.329 1.00 0.00 C ATOM 282 CG GLU A 20 -3.296 -14.611 0.114 1.00 0.00 C ATOM 283 CD GLU A 20 -3.386 -15.583 -1.047 1.00 0.00 C ATOM 284 OE1 GLU A 20 -3.516 -15.119 -2.199 1.00 0.00 O ATOM 285 OE2 GLU A 20 -3.326 -16.806 -0.803 1.00 0.00 O ATOM 0 H GLU A 20 -3.865 -10.926 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.122 -13.362 -1.579 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.703 -13.002 -1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.050 -12.519 0.486 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.355 -14.768 0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.098 -14.821 0.822 1.00 0.00 H new ATOM 292 N GLY A 21 -6.661 -13.894 0.279 1.00 0.00 N ATOM 293 CA GLY A 21 -7.630 -14.159 1.326 1.00 0.00 C ATOM 294 C GLY A 21 -8.923 -13.392 1.127 1.00 0.00 C ATOM 295 O GLY A 21 -9.775 -13.354 2.016 1.00 0.00 O ATOM 0 H GLY A 21 -6.734 -14.502 -0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.846 -15.227 1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.199 -13.894 2.291 1.00 0.00 H new ATOM 299 N LEU A 22 -9.069 -12.776 -0.041 1.00 0.00 N ATOM 300 CA LEU A 22 -10.267 -12.004 -0.354 1.00 0.00 C ATOM 301 C LEU A 22 -10.983 -12.580 -1.571 1.00 0.00 C ATOM 302 O LEU A 22 -10.404 -13.350 -2.337 1.00 0.00 O ATOM 303 CB LEU A 22 -9.902 -10.541 -0.608 1.00 0.00 C ATOM 304 CG LEU A 22 -9.146 -9.833 0.517 1.00 0.00 C ATOM 305 CD1 LEU A 22 -8.955 -8.360 0.188 1.00 0.00 C ATOM 306 CD2 LEU A 22 -9.881 -9.995 1.839 1.00 0.00 C ATOM 0 H LEU A 22 -8.373 -12.796 -0.787 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.940 -12.061 0.501 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.297 -10.490 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.820 -9.988 -0.806 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.163 -10.293 0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.415 -7.873 1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.384 -8.265 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.929 -7.886 0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.328 -9.485 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.878 -9.562 1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.964 -11.054 2.082 1.00 0.00 H new ATOM 318 N GLU A 23 -12.245 -12.199 -1.744 1.00 0.00 N ATOM 319 CA GLU A 23 -13.039 -12.677 -2.870 1.00 0.00 C ATOM 320 C GLU A 23 -14.128 -11.672 -3.234 1.00 0.00 C ATOM 321 O GLU A 23 -14.834 -11.161 -2.363 1.00 0.00 O ATOM 322 CB GLU A 23 -13.671 -14.031 -2.539 1.00 0.00 C ATOM 323 CG GLU A 23 -14.263 -14.101 -1.141 1.00 0.00 C ATOM 324 CD GLU A 23 -15.317 -15.183 -1.008 1.00 0.00 C ATOM 325 OE1 GLU A 23 -16.480 -14.927 -1.384 1.00 0.00 O ATOM 326 OE2 GLU A 23 -14.979 -16.285 -0.527 1.00 0.00 O ATOM 0 H GLU A 23 -12.739 -11.561 -1.120 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.374 -12.793 -3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.454 -14.245 -3.267 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.916 -14.810 -2.644 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.465 -14.285 -0.421 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.704 -13.137 -0.888 1.00 0.00 H new ATOM 333 N CYS A 24 -14.257 -11.391 -4.526 1.00 0.00 N ATOM 334 CA CYS A 24 -15.258 -10.446 -5.007 1.00 0.00 C ATOM 335 C CYS A 24 -16.666 -11.002 -4.818 1.00 0.00 C ATOM 336 O CYS A 24 -17.050 -11.981 -5.458 1.00 0.00 O ATOM 337 CB CYS A 24 -15.019 -10.125 -6.484 1.00 0.00 C ATOM 338 SG CYS A 24 -16.178 -8.903 -7.177 1.00 0.00 S ATOM 0 H CYS A 24 -13.681 -11.804 -5.259 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.166 -9.530 -4.423 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.001 -9.753 -6.604 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.092 -11.047 -7.061 1.00 0.00 H new ATOM 343 N TRP A 25 -17.432 -10.370 -3.935 1.00 0.00 N ATOM 344 CA TRP A 25 -18.798 -10.801 -3.661 1.00 0.00 C ATOM 345 C TRP A 25 -19.806 -9.863 -4.317 1.00 0.00 C ATOM 346 O TRP A 25 -19.554 -8.667 -4.461 1.00 0.00 O ATOM 347 CB TRP A 25 -19.043 -10.860 -2.153 1.00 0.00 C ATOM 348 CG TRP A 25 -20.356 -11.484 -1.789 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.423 -10.866 -1.201 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.740 -12.849 -1.987 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.447 -11.765 -1.022 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.054 -12.988 -1.496 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.104 -13.967 -2.533 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -22.738 -14.200 -1.535 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -20.785 -15.169 -2.570 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.091 -15.278 -2.075 1.00 0.00 C ATOM 0 H TRP A 25 -17.130 -9.558 -3.397 1.00 0.00 H new ATOM 0 HA TRP A 25 -18.930 -11.798 -4.082 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.238 -11.425 -1.683 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.004 -9.850 -1.746 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.457 -9.824 -0.918 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.353 -11.555 -0.604 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.098 -13.893 -2.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -23.744 -14.286 -1.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.302 -16.040 -2.988 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.597 -16.231 -2.120 1.00 0.00 H new ATOM 367 N LYS A 26 -20.949 -10.413 -4.713 1.00 0.00 N ATOM 368 CA LYS A 26 -21.996 -9.626 -5.352 1.00 0.00 C ATOM 369 C LYS A 26 -23.035 -9.173 -4.331 1.00 0.00 C ATOM 370 O LYS A 26 -23.141 -9.741 -3.244 1.00 0.00 O ATOM 371 CB LYS A 26 -22.673 -10.441 -6.456 1.00 0.00 C ATOM 372 CG LYS A 26 -21.696 -11.193 -7.343 1.00 0.00 C ATOM 373 CD LYS A 26 -22.414 -11.949 -8.449 1.00 0.00 C ATOM 374 CE LYS A 26 -23.005 -11.000 -9.480 1.00 0.00 C ATOM 375 NZ LYS A 26 -21.951 -10.207 -10.173 1.00 0.00 N ATOM 0 H LYS A 26 -21.173 -11.402 -4.602 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.534 -8.742 -5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.360 -11.154 -6.000 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -23.272 -9.772 -7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -20.987 -10.491 -7.782 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -21.119 -11.893 -6.738 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -21.717 -12.630 -8.937 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.207 -12.560 -8.018 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -23.573 -11.570 -10.215 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -23.706 -10.323 -8.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -22.316 -9.867 -11.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -21.683 -9.394 -9.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -21.117 -10.806 -10.336 1.00 0.00 H new ATOM 389 N ARG A 27 -23.801 -8.147 -4.689 1.00 0.00 N ATOM 390 CA ARG A 27 -24.832 -7.618 -3.803 1.00 0.00 C ATOM 391 C ARG A 27 -25.919 -6.903 -4.601 1.00 0.00 C ATOM 392 O ARG A 27 -25.626 -6.113 -5.498 1.00 0.00 O ATOM 393 CB ARG A 27 -24.215 -6.656 -2.786 1.00 0.00 C ATOM 394 CG ARG A 27 -23.508 -7.356 -1.637 1.00 0.00 C ATOM 395 CD ARG A 27 -23.528 -6.511 -0.373 1.00 0.00 C ATOM 396 NE ARG A 27 -22.346 -5.660 -0.265 1.00 0.00 N ATOM 397 CZ ARG A 27 -22.210 -4.703 0.646 1.00 0.00 C ATOM 398 NH1 ARG A 27 -23.177 -4.478 1.525 1.00 0.00 N ATOM 399 NH2 ARG A 27 -21.104 -3.971 0.681 1.00 0.00 N ATOM 0 H ARG A 27 -23.727 -7.666 -5.585 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.286 -8.455 -3.273 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.504 -6.007 -3.297 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.999 -6.015 -2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -23.989 -8.315 -1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -22.476 -7.568 -1.918 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -24.424 -5.890 -0.366 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -23.586 -7.163 0.498 1.00 0.00 H new ATOM 0 HE ARG A 27 -21.583 -5.809 -0.925 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -24.028 -5.040 1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -23.070 -3.743 2.224 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -20.357 -4.143 0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -21.001 -3.236 1.381 1.00 0.00 H new ATOM 413 N ARG A 28 -27.173 -7.188 -4.267 1.00 0.00 N ATOM 414 CA ARG A 28 -28.304 -6.574 -4.953 1.00 0.00 C ATOM 415 C ARG A 28 -28.568 -5.170 -4.418 1.00 0.00 C ATOM 416 O ARG A 28 -28.786 -4.233 -5.186 1.00 0.00 O ATOM 417 CB ARG A 28 -29.557 -7.437 -4.790 1.00 0.00 C ATOM 418 CG ARG A 28 -30.723 -6.987 -5.654 1.00 0.00 C ATOM 419 CD ARG A 28 -30.413 -7.146 -7.135 1.00 0.00 C ATOM 420 NE ARG A 28 -31.604 -6.979 -7.964 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.110 -5.796 -8.294 1.00 0.00 C ATOM 422 NH1 ARG A 28 -31.531 -4.682 -7.868 1.00 0.00 N ATOM 423 NH2 ARG A 28 -33.196 -5.726 -9.053 1.00 0.00 N ATOM 0 H ARG A 28 -27.432 -7.840 -3.526 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.057 -6.500 -6.012 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.311 -8.470 -5.036 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.864 -7.423 -3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.610 -7.569 -5.402 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.955 -5.944 -5.440 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.661 -6.414 -7.429 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.984 -8.132 -7.312 1.00 0.00 H new ATOM 0 HE ARG A 28 -32.073 -7.817 -8.308 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.695 -4.732 -7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.921 -3.775 -8.123 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -33.643 -6.581 -9.384 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -33.584 -4.817 -9.306 1.00 0.00 H new ATOM 437 N ARG A 29 -28.546 -5.032 -3.096 1.00 0.00 N ATOM 438 CA ARG A 29 -28.785 -3.743 -2.458 1.00 0.00 C ATOM 439 C ARG A 29 -27.534 -2.871 -2.510 1.00 0.00 C ATOM 440 O ARG A 29 -27.620 -1.643 -2.502 1.00 0.00 O ATOM 441 CB ARG A 29 -29.221 -3.942 -1.006 1.00 0.00 C ATOM 442 CG ARG A 29 -30.660 -4.411 -0.860 1.00 0.00 C ATOM 443 CD ARG A 29 -31.619 -3.237 -0.744 1.00 0.00 C ATOM 444 NE ARG A 29 -33.000 -3.675 -0.558 1.00 0.00 N ATOM 445 CZ ARG A 29 -34.051 -2.879 -0.718 1.00 0.00 C ATOM 446 NH1 ARG A 29 -33.880 -1.611 -1.068 1.00 0.00 N ATOM 447 NH2 ARG A 29 -35.277 -3.351 -0.530 1.00 0.00 N ATOM 0 H ARG A 29 -28.365 -5.797 -2.446 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.582 -3.238 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -28.561 -4.670 -0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -29.097 -3.003 -0.467 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.934 -5.022 -1.720 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -30.750 -5.044 0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -31.322 -2.608 0.095 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -31.551 -2.623 -1.642 1.00 0.00 H new ATOM 0 HE ARG A 29 -33.166 -4.645 -0.291 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.939 -1.245 -1.215 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -34.689 -1.002 -1.190 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -35.413 -4.326 -0.262 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -36.084 -2.739 -0.653 1.00 0.00 H new ATOM 461 N SER A 30 -26.372 -3.515 -2.562 1.00 0.00 N ATOM 462 CA SER A 30 -25.103 -2.798 -2.611 1.00 0.00 C ATOM 463 C SER A 30 -24.368 -3.082 -3.918 1.00 0.00 C ATOM 464 O SER A 30 -24.929 -3.669 -4.844 1.00 0.00 O ATOM 465 CB SER A 30 -24.224 -3.193 -1.422 1.00 0.00 C ATOM 466 OG SER A 30 -24.943 -3.102 -0.205 1.00 0.00 O ATOM 0 H SER A 30 -26.283 -4.531 -2.571 1.00 0.00 H new ATOM 0 HA SER A 30 -25.315 -1.730 -2.559 1.00 0.00 H new ATOM 0 HB2 SER A 30 -23.859 -4.211 -1.558 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.349 -2.544 -1.381 1.00 0.00 H new ATOM 0 HG SER A 30 -24.501 -2.460 0.389 1.00 0.00 H new ATOM 472 N PHE A 31 -23.109 -2.662 -3.985 1.00 0.00 N ATOM 473 CA PHE A 31 -22.297 -2.869 -5.178 1.00 0.00 C ATOM 474 C PHE A 31 -21.257 -3.962 -4.944 1.00 0.00 C ATOM 475 O PHE A 31 -20.941 -4.298 -3.804 1.00 0.00 O ATOM 476 CB PHE A 31 -21.602 -1.567 -5.581 1.00 0.00 C ATOM 477 CG PHE A 31 -20.932 -0.865 -4.434 1.00 0.00 C ATOM 478 CD1 PHE A 31 -21.626 0.058 -3.668 1.00 0.00 C ATOM 479 CD2 PHE A 31 -19.608 -1.129 -4.122 1.00 0.00 C ATOM 480 CE1 PHE A 31 -21.011 0.705 -2.613 1.00 0.00 C ATOM 481 CE2 PHE A 31 -18.988 -0.485 -3.067 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.691 0.432 -2.312 1.00 0.00 C ATOM 0 H PHE A 31 -22.629 -2.176 -3.227 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.957 -3.185 -5.986 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.859 -1.784 -6.348 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.336 -0.896 -6.028 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -22.659 0.274 -3.898 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -19.054 -1.846 -4.710 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -21.562 1.423 -2.024 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -17.955 -0.699 -2.834 1.00 0.00 H new ATOM 0 HZ PHE A 31 -19.209 0.935 -1.487 1.00 0.00 H new ATOM 492 N GLU A 32 -20.730 -4.512 -6.034 1.00 0.00 N ATOM 493 CA GLU A 32 -19.728 -5.567 -5.948 1.00 0.00 C ATOM 494 C GLU A 32 -18.508 -5.096 -5.162 1.00 0.00 C ATOM 495 O GLU A 32 -17.956 -4.029 -5.432 1.00 0.00 O ATOM 496 CB GLU A 32 -19.305 -6.015 -7.349 1.00 0.00 C ATOM 497 CG GLU A 32 -20.473 -6.244 -8.293 1.00 0.00 C ATOM 498 CD GLU A 32 -21.541 -7.139 -7.694 1.00 0.00 C ATOM 499 OE1 GLU A 32 -22.268 -6.672 -6.793 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.649 -8.306 -8.126 1.00 0.00 O ATOM 0 H GLU A 32 -20.980 -4.244 -6.986 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.172 -6.413 -5.423 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.644 -5.262 -7.778 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.728 -6.936 -7.268 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -20.915 -5.283 -8.557 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.106 -6.691 -9.217 1.00 0.00 H new ATOM 507 N VAL A 33 -18.092 -5.899 -4.188 1.00 0.00 N ATOM 508 CA VAL A 33 -16.937 -5.565 -3.363 1.00 0.00 C ATOM 509 C VAL A 33 -16.168 -6.819 -2.961 1.00 0.00 C ATOM 510 O VAL A 33 -16.729 -7.914 -2.908 1.00 0.00 O ATOM 511 CB VAL A 33 -17.356 -4.803 -2.092 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.860 -3.412 -2.445 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.415 -5.584 -1.328 1.00 0.00 C ATOM 0 H VAL A 33 -18.538 -6.785 -3.951 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.293 -4.924 -3.965 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.482 -4.695 -1.450 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.151 -2.889 -1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.069 -2.855 -2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.722 -3.494 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.700 -5.031 -0.433 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.291 -5.725 -1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.014 -6.556 -1.042 1.00 0.00 H new ATOM 523 N CYS A 34 -14.881 -6.652 -2.676 1.00 0.00 N ATOM 524 CA CYS A 34 -14.034 -7.769 -2.278 1.00 0.00 C ATOM 525 C CYS A 34 -14.205 -8.079 -0.793 1.00 0.00 C ATOM 526 O CYS A 34 -13.678 -7.370 0.064 1.00 0.00 O ATOM 527 CB CYS A 34 -12.567 -7.457 -2.580 1.00 0.00 C ATOM 528 SG CYS A 34 -12.144 -7.511 -4.351 1.00 0.00 S ATOM 0 H CYS A 34 -14.402 -5.752 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.337 -8.645 -2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.330 -6.467 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.938 -8.169 -2.045 1.00 0.00 H new ATOM 533 N VAL A 35 -14.945 -9.143 -0.498 1.00 0.00 N ATOM 534 CA VAL A 35 -15.184 -9.548 0.882 1.00 0.00 C ATOM 535 C VAL A 35 -14.112 -10.518 1.364 1.00 0.00 C ATOM 536 O VAL A 35 -13.506 -11.251 0.582 1.00 0.00 O ATOM 537 CB VAL A 35 -16.567 -10.207 1.042 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.663 -9.276 0.547 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.611 -11.536 0.302 1.00 0.00 C ATOM 0 H VAL A 35 -15.389 -9.740 -1.196 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.149 -8.643 1.488 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.739 -10.400 2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.633 -9.759 0.668 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.643 -8.352 1.124 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.500 -9.049 -0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.595 -11.989 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.418 -11.369 -0.758 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.851 -12.204 0.708 1.00 0.00 H new ATOM 549 N PRO A 36 -13.870 -10.525 2.683 1.00 0.00 N ATOM 550 CA PRO A 36 -12.870 -11.402 3.300 1.00 0.00 C ATOM 551 C PRO A 36 -13.288 -12.869 3.269 1.00 0.00 C ATOM 552 O PRO A 36 -14.402 -13.216 3.661 1.00 0.00 O ATOM 553 CB PRO A 36 -12.797 -10.897 4.743 1.00 0.00 C ATOM 554 CG PRO A 36 -14.123 -10.264 4.990 1.00 0.00 C ATOM 555 CD PRO A 36 -14.554 -9.678 3.675 1.00 0.00 C ATOM 0 HA PRO A 36 -11.916 -11.367 2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.613 -11.715 5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.986 -10.180 4.871 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.846 -10.998 5.345 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.050 -9.492 5.756 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.637 -9.713 3.555 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.257 -8.633 3.584 1.00 0.00 H new ATOM 563 N LYS A 37 -12.386 -13.726 2.802 1.00 0.00 N ATOM 564 CA LYS A 37 -12.660 -15.156 2.722 1.00 0.00 C ATOM 565 C LYS A 37 -12.888 -15.745 4.110 1.00 0.00 C ATOM 566 O LYS A 37 -12.241 -15.347 5.079 1.00 0.00 O ATOM 567 CB LYS A 37 -11.500 -15.880 2.034 1.00 0.00 C ATOM 568 CG LYS A 37 -11.333 -15.507 0.571 1.00 0.00 C ATOM 569 CD LYS A 37 -10.137 -16.209 -0.050 1.00 0.00 C ATOM 570 CE LYS A 37 -10.517 -17.574 -0.603 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.466 -18.118 -1.508 1.00 0.00 N ATOM 0 H LYS A 37 -11.459 -13.455 2.473 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.568 -15.294 2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.576 -15.655 2.566 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.658 -16.956 2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.237 -15.771 0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.210 -14.428 0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.727 -15.593 -0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.352 -16.324 0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.680 -18.267 0.222 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.459 -17.497 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.762 -19.049 -1.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.328 -17.469 -2.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.573 -18.216 -0.984 1.00 0.00 H new ATOM 585 N THR A 38 -13.812 -16.697 4.200 1.00 0.00 N ATOM 586 CA THR A 38 -14.125 -17.341 5.469 1.00 0.00 C ATOM 587 C THR A 38 -13.802 -18.830 5.424 1.00 0.00 C ATOM 588 O THR A 38 -13.697 -19.435 4.357 1.00 0.00 O ATOM 589 CB THR A 38 -15.610 -17.160 5.839 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.405 -17.083 4.651 1.00 0.00 O ATOM 591 CG2 THR A 38 -15.810 -15.903 6.672 1.00 0.00 C ATOM 0 H THR A 38 -14.357 -17.039 3.408 1.00 0.00 H new ATOM 0 HA THR A 38 -13.508 -16.861 6.228 1.00 0.00 H new ATOM 0 HB THR A 38 -15.923 -18.022 6.429 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.347 -16.970 4.895 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.866 -15.796 6.921 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.226 -15.978 7.589 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.482 -15.033 6.103 1.00 0.00 H new ATOM 599 N PRO A 39 -13.641 -19.437 6.609 1.00 0.00 N ATOM 600 CA PRO A 39 -13.329 -20.864 6.732 1.00 0.00 C ATOM 601 C PRO A 39 -14.502 -21.751 6.326 1.00 0.00 C ATOM 602 O PRO A 39 -15.624 -21.569 6.799 1.00 0.00 O ATOM 603 CB PRO A 39 -13.021 -21.033 8.222 1.00 0.00 C ATOM 604 CG PRO A 39 -13.763 -19.928 8.890 1.00 0.00 C ATOM 605 CD PRO A 39 -13.752 -18.777 7.921 1.00 0.00 C ATOM 0 HA PRO A 39 -12.509 -21.160 6.077 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -13.349 -22.007 8.586 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.950 -20.964 8.415 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.783 -20.230 9.126 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.287 -19.651 9.831 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.661 -18.181 7.995 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -12.914 -18.105 8.105 1.00 0.00 H new ATOM 613 N LYS A 40 -14.235 -22.712 5.448 1.00 0.00 N ATOM 614 CA LYS A 40 -15.267 -23.629 4.980 1.00 0.00 C ATOM 615 C LYS A 40 -15.747 -24.532 6.111 1.00 0.00 C ATOM 616 O LYS A 40 -14.943 -25.127 6.830 1.00 0.00 O ATOM 617 CB LYS A 40 -14.735 -24.481 3.825 1.00 0.00 C ATOM 618 CG LYS A 40 -14.588 -23.714 2.521 1.00 0.00 C ATOM 619 CD LYS A 40 -15.932 -23.507 1.842 1.00 0.00 C ATOM 620 CE LYS A 40 -16.299 -24.691 0.960 1.00 0.00 C ATOM 621 NZ LYS A 40 -15.349 -24.852 -0.175 1.00 0.00 N ATOM 0 H LYS A 40 -13.312 -22.876 5.046 1.00 0.00 H new ATOM 0 HA LYS A 40 -16.112 -23.036 4.629 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -13.766 -24.894 4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -15.407 -25.324 3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -14.125 -22.747 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -13.921 -24.257 1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -16.704 -23.362 2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -15.901 -22.599 1.240 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -16.307 -25.602 1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -17.309 -24.556 0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -15.823 -25.349 -0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -15.035 -23.915 -0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -14.525 -25.404 0.138 1.00 0.00 H new ATOM 635 N THR A 41 -17.064 -24.631 6.265 1.00 0.00 N ATOM 636 CA THR A 41 -17.652 -25.461 7.309 1.00 0.00 C ATOM 637 C THR A 41 -17.519 -26.942 6.973 1.00 0.00 C ATOM 638 O THR A 41 -17.665 -27.343 5.818 1.00 0.00 O ATOM 639 CB THR A 41 -19.140 -25.125 7.522 1.00 0.00 C ATOM 640 OG1 THR A 41 -19.870 -25.346 6.311 1.00 0.00 O ATOM 641 CG2 THR A 41 -19.311 -23.681 7.967 1.00 0.00 C ATOM 0 H THR A 41 -17.744 -24.146 5.679 1.00 0.00 H new ATOM 0 HA THR A 41 -17.105 -25.249 8.228 1.00 0.00 H new ATOM 0 HB THR A 41 -19.528 -25.777 8.304 1.00 0.00 H new ATOM 0 HG1 THR A 41 -20.815 -25.132 6.455 1.00 0.00 H new ATOM 0 HG21 THR A 41 -20.370 -23.468 8.111 1.00 0.00 H new ATOM 0 HG22 THR A 41 -18.778 -23.524 8.905 1.00 0.00 H new ATOM 0 HG23 THR A 41 -18.907 -23.015 7.205 1.00 0.00 H new TER 649 THR A 41