USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 ARG N :NH3+ -139:sc= 0.125 (180deg=-0.16) USER MOD Single : A 4 GLN : amide:sc= 0.21 K(o=0.21,f=-13!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 30:sc= -0.386 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.469 2.220 -2.669 1.00 0.00 N ATOM 2 CA ARG A 1 -13.222 2.550 -1.280 1.00 0.00 C ATOM 3 C ARG A 1 -12.676 3.966 -1.189 1.00 0.00 C ATOM 4 O ARG A 1 -12.597 4.685 -2.203 1.00 0.00 O ATOM 5 CB ARG A 1 -12.188 1.593 -0.683 1.00 0.00 C ATOM 6 CG ARG A 1 -12.553 0.126 -0.764 1.00 0.00 C ATOM 7 CD ARG A 1 -11.480 -0.740 -0.128 1.00 0.00 C ATOM 8 NE ARG A 1 -11.357 -0.485 1.311 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.306 -0.813 2.069 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.221 -1.357 1.527 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.343 -0.588 3.365 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.365 1.698 -2.748 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.528 3.095 -3.228 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.692 1.630 -3.029 1.00 0.00 H new ATOM 0 HA ARG A 1 -14.159 2.465 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.237 1.744 -1.194 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.033 1.856 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.506 -0.043 -0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -12.686 -0.162 -1.807 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -11.717 -1.791 -0.292 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.523 -0.549 -0.614 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.138 -0.019 1.772 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.184 -1.528 0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.425 -1.603 2.116 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.171 -0.166 3.786 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.544 -0.836 3.949 1.00 0.00 H new ATOM 25 N ASP A 2 -12.323 4.361 -0.004 1.00 0.00 N ATOM 26 CA ASP A 2 -11.674 5.611 0.233 1.00 0.00 C ATOM 27 C ASP A 2 -10.215 5.335 0.439 1.00 0.00 C ATOM 28 O ASP A 2 -9.847 4.537 1.307 1.00 0.00 O ATOM 29 CB ASP A 2 -12.275 6.329 1.435 1.00 0.00 C ATOM 30 CG ASP A 2 -11.512 7.576 1.813 1.00 0.00 C ATOM 31 OD1 ASP A 2 -11.439 8.528 1.002 1.00 0.00 O ATOM 32 OD2 ASP A 2 -11.010 7.649 2.943 1.00 0.00 O ATOM 0 H ASP A 2 -12.482 3.812 0.841 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.814 6.272 -0.622 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.309 6.594 1.214 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.295 5.649 2.286 1.00 0.00 H new ATOM 37 N CYS A 3 -9.401 5.933 -0.378 1.00 0.00 N ATOM 38 CA CYS A 3 -7.974 5.677 -0.363 1.00 0.00 C ATOM 39 C CYS A 3 -7.331 6.151 0.934 1.00 0.00 C ATOM 40 O CYS A 3 -7.816 7.086 1.589 1.00 0.00 O ATOM 41 CB CYS A 3 -7.284 6.305 -1.572 1.00 0.00 C ATOM 42 SG CYS A 3 -7.284 8.136 -1.604 1.00 0.00 S ATOM 0 H CYS A 3 -9.698 6.614 -1.077 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.841 4.597 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.252 5.957 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.770 5.941 -2.477 1.00 0.00 H new ATOM 47 N GLN A 4 -6.230 5.545 1.280 1.00 0.00 N ATOM 48 CA GLN A 4 -5.586 5.811 2.546 1.00 0.00 C ATOM 49 C GLN A 4 -4.339 6.610 2.309 1.00 0.00 C ATOM 50 O GLN A 4 -3.799 6.616 1.179 1.00 0.00 O ATOM 51 CB GLN A 4 -5.256 4.484 3.255 1.00 0.00 C ATOM 52 CG GLN A 4 -4.070 3.717 2.681 1.00 0.00 C ATOM 53 CD GLN A 4 -3.934 2.344 3.276 1.00 0.00 C ATOM 54 OE1 GLN A 4 -3.265 2.122 4.285 1.00 0.00 O ATOM 55 NE2 GLN A 4 -4.514 1.408 2.636 1.00 0.00 N ATOM 0 H GLN A 4 -5.752 4.856 0.700 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.256 6.384 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.059 4.692 4.307 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.136 3.842 3.217 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.184 3.632 1.600 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.155 4.281 2.861 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.062 1.623 1.803 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.431 0.443 2.957 1.00 0.00 H new ATOM 64 N GLU A 5 -3.896 7.283 3.336 1.00 0.00 N ATOM 65 CA GLU A 5 -2.692 8.063 3.286 1.00 0.00 C ATOM 66 C GLU A 5 -1.453 7.163 3.113 1.00 0.00 C ATOM 67 O GLU A 5 -1.550 5.924 3.096 1.00 0.00 O ATOM 68 CB GLU A 5 -2.580 8.948 4.526 1.00 0.00 C ATOM 69 CG GLU A 5 -3.615 10.063 4.588 1.00 0.00 C ATOM 70 CD GLU A 5 -3.438 10.973 5.785 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.540 11.840 5.767 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.190 10.851 6.769 1.00 0.00 O ATOM 0 H GLU A 5 -4.367 7.305 4.240 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.738 8.714 2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.679 8.325 5.415 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.584 9.389 4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.555 10.657 3.676 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.612 9.624 4.618 1.00 0.00 H new ATOM 79 N LYS A 6 -0.317 7.772 2.994 1.00 0.00 N ATOM 80 CA LYS A 6 0.892 7.052 2.693 1.00 0.00 C ATOM 81 C LYS A 6 1.408 6.238 3.889 1.00 0.00 C ATOM 82 O LYS A 6 1.554 5.027 3.796 1.00 0.00 O ATOM 83 CB LYS A 6 1.957 8.049 2.156 1.00 0.00 C ATOM 84 CG LYS A 6 2.202 9.192 3.107 1.00 0.00 C ATOM 85 CD LYS A 6 2.861 10.428 2.505 1.00 0.00 C ATOM 86 CE LYS A 6 4.305 10.227 2.131 1.00 0.00 C ATOM 87 NZ LYS A 6 4.942 11.506 1.761 1.00 0.00 N ATOM 0 H LYS A 6 -0.195 8.779 3.101 1.00 0.00 H new ATOM 0 HA LYS A 6 0.674 6.315 1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.893 7.518 1.981 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.630 8.444 1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.248 9.488 3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.827 8.832 3.924 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.304 10.729 1.618 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.791 11.249 3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.841 9.779 2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.374 9.528 1.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.937 11.338 1.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.443 11.920 0.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.896 12.163 2.566 1.00 0.00 H new ATOM 101 N TRP A 7 1.536 6.859 5.020 1.00 0.00 N ATOM 102 CA TRP A 7 2.115 6.208 6.187 1.00 0.00 C ATOM 103 C TRP A 7 1.079 5.394 6.963 1.00 0.00 C ATOM 104 O TRP A 7 1.206 5.219 8.183 1.00 0.00 O ATOM 105 CB TRP A 7 2.790 7.240 7.104 1.00 0.00 C ATOM 106 CG TRP A 7 3.893 8.035 6.451 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.855 9.352 6.123 1.00 0.00 C ATOM 108 CD2 TRP A 7 5.189 7.566 6.038 1.00 0.00 C ATOM 109 NE1 TRP A 7 5.039 9.734 5.540 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.870 8.663 5.478 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.841 6.336 6.088 1.00 0.00 C ATOM 112 CZ2 TRP A 7 7.158 8.563 4.979 1.00 0.00 C ATOM 113 CZ3 TRP A 7 7.125 6.242 5.584 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.766 7.351 5.039 1.00 0.00 C ATOM 0 H TRP A 7 1.249 7.825 5.175 1.00 0.00 H new ATOM 0 HA TRP A 7 2.871 5.511 5.827 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.031 7.931 7.472 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.198 6.723 7.972 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.013 10.006 6.296 1.00 0.00 H new ATOM 0 HE1 TRP A 7 5.258 10.673 5.207 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.352 5.472 6.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.661 9.420 4.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.639 5.293 5.614 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.770 7.245 4.655 1.00 0.00 H new ATOM 125 N GLU A 8 0.086 4.866 6.271 1.00 0.00 N ATOM 126 CA GLU A 8 -0.969 4.111 6.922 1.00 0.00 C ATOM 127 C GLU A 8 -0.570 2.661 7.146 1.00 0.00 C ATOM 128 O GLU A 8 0.379 2.381 7.872 1.00 0.00 O ATOM 129 CB GLU A 8 -2.260 4.204 6.146 1.00 0.00 C ATOM 130 CG GLU A 8 -2.845 5.572 6.087 1.00 0.00 C ATOM 131 CD GLU A 8 -3.253 6.072 7.437 1.00 0.00 C ATOM 132 OE1 GLU A 8 -2.402 6.578 8.183 1.00 0.00 O ATOM 133 OE2 GLU A 8 -4.443 5.950 7.778 1.00 0.00 O ATOM 0 H GLU A 8 -0.012 4.946 5.259 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.130 4.558 7.903 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.085 3.853 5.129 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.989 3.529 6.595 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.118 6.258 5.652 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.712 5.566 5.426 1.00 0.00 H new ATOM 140 N TYR A 9 -1.308 1.744 6.562 1.00 0.00 N ATOM 141 CA TYR A 9 -0.977 0.346 6.663 1.00 0.00 C ATOM 142 C TYR A 9 -0.485 -0.205 5.358 1.00 0.00 C ATOM 143 O TYR A 9 0.427 -1.027 5.344 1.00 0.00 O ATOM 144 CB TYR A 9 -2.129 -0.486 7.209 1.00 0.00 C ATOM 145 CG TYR A 9 -2.400 -0.252 8.670 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.461 -0.619 9.616 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.581 0.322 9.109 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.683 -0.425 10.950 1.00 0.00 C ATOM 149 CE2 TYR A 9 -3.814 0.522 10.453 1.00 0.00 C ATOM 150 CZ TYR A 9 -2.857 0.144 11.369 1.00 0.00 C ATOM 151 OH TYR A 9 -3.076 0.334 12.707 1.00 0.00 O ATOM 0 H TYR A 9 -2.143 1.945 6.011 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.162 0.276 7.383 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.031 -0.261 6.640 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.909 -1.542 7.053 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.533 -1.068 9.294 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.330 0.617 8.389 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.936 -0.719 11.672 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.739 0.971 10.785 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.954 0.749 12.839 1.00 0.00 H new ATOM 161 N CYS A 10 -1.093 0.262 4.263 1.00 0.00 N ATOM 162 CA CYS A 10 -0.770 -0.187 2.909 1.00 0.00 C ATOM 163 C CYS A 10 -1.217 -1.638 2.685 1.00 0.00 C ATOM 164 O CYS A 10 -0.660 -2.594 3.256 1.00 0.00 O ATOM 165 CB CYS A 10 0.726 -0.003 2.578 1.00 0.00 C ATOM 166 SG CYS A 10 1.205 -0.638 0.921 1.00 0.00 S ATOM 0 H CYS A 10 -1.829 0.968 4.294 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.328 0.446 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.973 1.057 2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.321 -0.511 3.337 1.00 0.00 H new ATOM 171 N ILE A 11 -2.237 -1.808 1.894 1.00 0.00 N ATOM 172 CA ILE A 11 -2.739 -3.102 1.593 1.00 0.00 C ATOM 173 C ILE A 11 -2.438 -3.415 0.128 1.00 0.00 C ATOM 174 O ILE A 11 -2.538 -2.534 -0.726 1.00 0.00 O ATOM 175 CB ILE A 11 -4.269 -3.194 1.905 1.00 0.00 C ATOM 176 CG1 ILE A 11 -4.807 -4.559 1.511 1.00 0.00 C ATOM 177 CG2 ILE A 11 -5.048 -2.078 1.213 1.00 0.00 C ATOM 178 CD1 ILE A 11 -6.275 -4.775 1.817 1.00 0.00 C ATOM 0 H ILE A 11 -2.740 -1.045 1.442 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.248 -3.845 2.221 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.403 -3.066 2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.648 -4.702 0.442 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.226 -5.325 2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.107 -2.172 1.451 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.683 -1.111 1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.911 -2.153 0.134 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.569 -5.776 1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.443 -4.669 2.889 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.871 -4.036 1.281 1.00 0.00 H new ATOM 190 N VAL A 12 -2.028 -4.628 -0.151 1.00 0.00 N ATOM 191 CA VAL A 12 -1.709 -5.032 -1.501 1.00 0.00 C ATOM 192 C VAL A 12 -2.682 -6.146 -1.978 1.00 0.00 C ATOM 193 O VAL A 12 -2.470 -7.332 -1.729 1.00 0.00 O ATOM 194 CB VAL A 12 -0.181 -5.425 -1.642 1.00 0.00 C ATOM 195 CG1 VAL A 12 0.249 -6.510 -0.657 1.00 0.00 C ATOM 196 CG2 VAL A 12 0.174 -5.821 -3.064 1.00 0.00 C ATOM 0 H VAL A 12 -1.906 -5.361 0.547 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.855 -4.183 -2.168 1.00 0.00 H new ATOM 0 HB VAL A 12 0.379 -4.524 -1.390 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.305 -6.736 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.090 -6.159 0.363 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.341 -7.410 -0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.231 -6.083 -3.116 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.427 -6.679 -3.364 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.026 -4.986 -3.735 1.00 0.00 H new ATOM 206 N PRO A 13 -3.816 -5.751 -2.606 1.00 0.00 N ATOM 207 CA PRO A 13 -4.845 -6.703 -3.062 1.00 0.00 C ATOM 208 C PRO A 13 -4.333 -7.599 -4.190 1.00 0.00 C ATOM 209 O PRO A 13 -4.592 -8.814 -4.235 1.00 0.00 O ATOM 210 CB PRO A 13 -5.978 -5.795 -3.584 1.00 0.00 C ATOM 211 CG PRO A 13 -5.683 -4.440 -3.030 1.00 0.00 C ATOM 212 CD PRO A 13 -4.195 -4.359 -2.909 1.00 0.00 C ATOM 0 HA PRO A 13 -5.156 -7.377 -2.264 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.999 -5.779 -4.674 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.953 -6.152 -3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.064 -3.658 -3.687 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.161 -4.302 -2.060 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.733 -4.005 -3.831 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.890 -3.675 -2.117 1.00 0.00 H new ATOM 220 N ILE A 14 -3.610 -6.990 -5.080 1.00 0.00 N ATOM 221 CA ILE A 14 -3.029 -7.647 -6.210 1.00 0.00 C ATOM 222 C ILE A 14 -1.559 -7.374 -6.123 1.00 0.00 C ATOM 223 O ILE A 14 -1.181 -6.236 -5.935 1.00 0.00 O ATOM 224 CB ILE A 14 -3.588 -7.061 -7.549 1.00 0.00 C ATOM 225 CG1 ILE A 14 -5.119 -7.249 -7.666 1.00 0.00 C ATOM 226 CG2 ILE A 14 -2.875 -7.647 -8.759 1.00 0.00 C ATOM 227 CD1 ILE A 14 -5.586 -8.695 -7.642 1.00 0.00 C ATOM 0 H ILE A 14 -3.402 -5.992 -5.038 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.258 -8.713 -6.202 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.389 -5.990 -7.531 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.601 -6.713 -6.848 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.458 -6.788 -8.593 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.290 -7.216 -9.670 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.811 -7.417 -8.701 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.012 -8.728 -8.774 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.672 -8.728 -7.729 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.138 -9.236 -8.476 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.283 -9.160 -6.704 1.00 0.00 H new ATOM 239 N LEU A 15 -0.735 -8.389 -6.217 1.00 0.00 N ATOM 240 CA LEU A 15 0.693 -8.184 -6.090 1.00 0.00 C ATOM 241 C LEU A 15 1.215 -7.298 -7.212 1.00 0.00 C ATOM 242 O LEU A 15 1.054 -7.599 -8.409 1.00 0.00 O ATOM 243 CB LEU A 15 1.479 -9.506 -5.973 1.00 0.00 C ATOM 244 CG LEU A 15 1.319 -10.324 -4.663 1.00 0.00 C ATOM 245 CD1 LEU A 15 1.661 -9.489 -3.437 1.00 0.00 C ATOM 246 CD2 LEU A 15 -0.071 -10.945 -4.531 1.00 0.00 C ATOM 0 H LEU A 15 -1.020 -9.355 -6.379 1.00 0.00 H new ATOM 0 HA LEU A 15 0.861 -7.661 -5.149 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.187 -10.145 -6.806 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.538 -9.280 -6.101 1.00 0.00 H new ATOM 0 HG LEU A 15 2.033 -11.145 -4.722 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.538 -10.094 -2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.694 -9.148 -3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.997 -8.626 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.132 -11.506 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.823 -10.156 -4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.251 -11.616 -5.371 1.00 0.00 H new ATOM 258 N GLY A 16 1.791 -6.198 -6.810 1.00 0.00 N ATOM 259 CA GLY A 16 2.269 -5.195 -7.720 1.00 0.00 C ATOM 260 C GLY A 16 1.343 -4.002 -7.741 1.00 0.00 C ATOM 261 O GLY A 16 1.633 -2.991 -8.369 1.00 0.00 O ATOM 0 H GLY A 16 1.943 -5.971 -5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.270 -4.879 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.349 -5.616 -8.722 1.00 0.00 H new ATOM 265 N PHE A 17 0.234 -4.124 -7.052 1.00 0.00 N ATOM 266 CA PHE A 17 -0.726 -3.062 -6.923 1.00 0.00 C ATOM 267 C PHE A 17 -1.014 -2.817 -5.457 1.00 0.00 C ATOM 268 O PHE A 17 -1.580 -3.672 -4.771 1.00 0.00 O ATOM 269 CB PHE A 17 -2.015 -3.405 -7.670 1.00 0.00 C ATOM 270 CG PHE A 17 -3.120 -2.397 -7.493 1.00 0.00 C ATOM 271 CD1 PHE A 17 -3.100 -1.199 -8.177 1.00 0.00 C ATOM 272 CD2 PHE A 17 -4.184 -2.659 -6.642 1.00 0.00 C ATOM 273 CE1 PHE A 17 -4.114 -0.279 -8.020 1.00 0.00 C ATOM 274 CE2 PHE A 17 -5.196 -1.745 -6.477 1.00 0.00 C ATOM 275 CZ PHE A 17 -5.162 -0.553 -7.168 1.00 0.00 C ATOM 0 H PHE A 17 -0.028 -4.978 -6.559 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.312 -2.155 -7.364 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.791 -3.499 -8.733 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.369 -4.379 -7.332 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.279 -0.979 -8.844 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.217 -3.594 -6.102 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.087 0.654 -8.563 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.016 -1.960 -5.808 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.957 0.167 -7.042 1.00 0.00 H new ATOM 285 N VAL A 18 -0.632 -1.686 -4.979 1.00 0.00 N ATOM 286 CA VAL A 18 -0.856 -1.350 -3.602 1.00 0.00 C ATOM 287 C VAL A 18 -1.989 -0.352 -3.505 1.00 0.00 C ATOM 288 O VAL A 18 -2.140 0.510 -4.375 1.00 0.00 O ATOM 289 CB VAL A 18 0.431 -0.812 -2.917 1.00 0.00 C ATOM 290 CG1 VAL A 18 1.496 -1.901 -2.905 1.00 0.00 C ATOM 291 CG2 VAL A 18 0.963 0.439 -3.624 1.00 0.00 C ATOM 0 H VAL A 18 -0.157 -0.965 -5.522 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.133 -2.258 -3.067 1.00 0.00 H new ATOM 0 HB VAL A 18 0.181 -0.532 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.398 -1.522 -2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.126 -2.765 -2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.727 -2.196 -3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.863 0.788 -3.118 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.199 0.198 -4.661 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.205 1.222 -3.597 1.00 0.00 H new ATOM 301 N TYR A 19 -2.811 -0.479 -2.501 1.00 0.00 N ATOM 302 CA TYR A 19 -3.916 0.415 -2.374 1.00 0.00 C ATOM 303 C TYR A 19 -3.668 1.478 -1.326 1.00 0.00 C ATOM 304 O TYR A 19 -3.699 1.222 -0.120 1.00 0.00 O ATOM 305 CB TYR A 19 -5.240 -0.315 -2.118 1.00 0.00 C ATOM 306 CG TYR A 19 -6.420 0.631 -2.051 1.00 0.00 C ATOM 307 CD1 TYR A 19 -6.823 1.318 -3.176 1.00 0.00 C ATOM 308 CD2 TYR A 19 -7.118 0.847 -0.867 1.00 0.00 C ATOM 309 CE1 TYR A 19 -7.874 2.195 -3.140 1.00 0.00 C ATOM 310 CE2 TYR A 19 -8.182 1.725 -0.824 1.00 0.00 C ATOM 311 CZ TYR A 19 -8.549 2.395 -1.970 1.00 0.00 C ATOM 312 OH TYR A 19 -9.589 3.269 -1.941 1.00 0.00 O ATOM 0 H TYR A 19 -2.735 -1.185 -1.769 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.010 0.915 -3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.408 -1.045 -2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.170 -0.870 -1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.298 1.161 -4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.824 0.321 0.029 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -8.168 2.726 -4.033 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -8.721 1.885 0.098 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.020 3.294 -2.821 1.00 0.00 H new ATOM 322 N CYS A 20 -3.431 2.646 -1.817 1.00 0.00 N ATOM 323 CA CYS A 20 -3.261 3.853 -1.063 1.00 0.00 C ATOM 324 C CYS A 20 -3.748 4.931 -1.980 1.00 0.00 C ATOM 325 O CYS A 20 -4.190 4.619 -3.088 1.00 0.00 O ATOM 326 CB CYS A 20 -1.773 4.106 -0.679 1.00 0.00 C ATOM 327 SG CYS A 20 -1.035 2.922 0.513 1.00 0.00 S ATOM 0 H CYS A 20 -3.344 2.799 -2.822 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.803 3.810 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.176 4.092 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.692 5.109 -0.261 1.00 0.00 H new ATOM 332 N CYS A 21 -3.756 6.147 -1.546 1.00 0.00 N ATOM 333 CA CYS A 21 -4.111 7.239 -2.439 1.00 0.00 C ATOM 334 C CYS A 21 -3.117 7.335 -3.619 1.00 0.00 C ATOM 335 O CYS A 21 -1.950 6.954 -3.484 1.00 0.00 O ATOM 336 CB CYS A 21 -4.227 8.552 -1.679 1.00 0.00 C ATOM 337 SG CYS A 21 -5.636 8.641 -0.512 1.00 0.00 S ATOM 0 H CYS A 21 -3.526 6.425 -0.592 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.093 7.028 -2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.303 8.718 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.317 9.366 -2.399 1.00 0.00 H new ATOM 342 N PRO A 22 -3.582 7.798 -4.792 1.00 0.00 N ATOM 343 CA PRO A 22 -2.762 7.860 -6.005 1.00 0.00 C ATOM 344 C PRO A 22 -1.557 8.789 -5.852 1.00 0.00 C ATOM 345 O PRO A 22 -1.651 9.871 -5.254 1.00 0.00 O ATOM 346 CB PRO A 22 -3.723 8.391 -7.078 1.00 0.00 C ATOM 347 CG PRO A 22 -4.810 9.065 -6.320 1.00 0.00 C ATOM 348 CD PRO A 22 -4.934 8.319 -5.023 1.00 0.00 C ATOM 0 HA PRO A 22 -2.337 6.886 -6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.220 9.087 -7.749 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.114 7.581 -7.693 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.571 10.114 -6.145 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.747 9.039 -6.876 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.255 8.974 -4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.667 7.515 -5.092 1.00 0.00 H new ATOM 356 N GLY A 23 -0.433 8.350 -6.366 1.00 0.00 N ATOM 357 CA GLY A 23 0.776 9.128 -6.296 1.00 0.00 C ATOM 358 C GLY A 23 1.703 8.617 -5.219 1.00 0.00 C ATOM 359 O GLY A 23 2.823 9.122 -5.048 1.00 0.00 O ATOM 0 H GLY A 23 -0.333 7.452 -6.840 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.285 9.098 -7.259 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.528 10.171 -6.099 1.00 0.00 H new ATOM 363 N LEU A 24 1.257 7.617 -4.496 1.00 0.00 N ATOM 364 CA LEU A 24 2.039 7.052 -3.424 1.00 0.00 C ATOM 365 C LEU A 24 2.555 5.696 -3.836 1.00 0.00 C ATOM 366 O LEU A 24 1.997 5.057 -4.722 1.00 0.00 O ATOM 367 CB LEU A 24 1.193 6.904 -2.159 1.00 0.00 C ATOM 368 CG LEU A 24 0.374 8.136 -1.763 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.546 7.819 -0.614 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.277 9.304 -1.419 1.00 0.00 C ATOM 0 H LEU A 24 0.348 7.175 -4.633 1.00 0.00 H new ATOM 0 HA LEU A 24 2.874 7.721 -3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.511 6.065 -2.296 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.853 6.647 -1.330 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.235 8.423 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.118 8.709 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.230 7.021 -0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.042 7.497 0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.669 10.165 -1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.922 9.031 -0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.890 9.557 -2.284 1.00 0.00 H new ATOM 382 N ILE A 25 3.606 5.275 -3.210 1.00 0.00 N ATOM 383 CA ILE A 25 4.213 3.980 -3.468 1.00 0.00 C ATOM 384 C ILE A 25 4.487 3.298 -2.150 1.00 0.00 C ATOM 385 O ILE A 25 4.787 3.959 -1.176 1.00 0.00 O ATOM 386 CB ILE A 25 5.528 4.086 -4.292 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.515 5.082 -3.647 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.237 4.449 -5.746 1.00 0.00 C ATOM 389 CD1 ILE A 25 7.834 5.214 -4.379 1.00 0.00 C ATOM 0 H ILE A 25 4.085 5.818 -2.492 1.00 0.00 H new ATOM 0 HA ILE A 25 3.513 3.397 -4.067 1.00 0.00 H new ATOM 0 HB ILE A 25 6.005 3.106 -4.286 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.042 6.063 -3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.712 4.768 -2.622 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.174 4.516 -6.299 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.606 3.681 -6.194 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.723 5.409 -5.785 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.468 5.933 -3.860 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.332 4.245 -4.408 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.652 5.559 -5.397 1.00 0.00 H new ATOM 401 N CYS A 26 4.357 2.012 -2.110 1.00 0.00 N ATOM 402 CA CYS A 26 4.553 1.272 -0.886 1.00 0.00 C ATOM 403 C CYS A 26 5.967 0.756 -0.855 1.00 0.00 C ATOM 404 O CYS A 26 6.293 -0.235 -1.505 1.00 0.00 O ATOM 405 CB CYS A 26 3.540 0.144 -0.804 1.00 0.00 C ATOM 406 SG CYS A 26 3.239 -0.543 0.854 1.00 0.00 S ATOM 0 H CYS A 26 4.113 1.438 -2.917 1.00 0.00 H new ATOM 0 HA CYS A 26 4.400 1.915 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.592 0.505 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.873 -0.664 -1.455 1.00 0.00 H new ATOM 411 N GLY A 27 6.809 1.458 -0.138 1.00 0.00 N ATOM 412 CA GLY A 27 8.208 1.135 -0.109 1.00 0.00 C ATOM 413 C GLY A 27 8.575 0.156 0.984 1.00 0.00 C ATOM 414 O GLY A 27 8.583 -1.055 0.751 1.00 0.00 O ATOM 0 H GLY A 27 6.545 2.260 0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.497 0.717 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.782 2.051 0.026 1.00 0.00 H new ATOM 418 N PRO A 28 8.870 0.651 2.203 1.00 0.00 N ATOM 419 CA PRO A 28 9.321 -0.199 3.314 1.00 0.00 C ATOM 420 C PRO A 28 8.264 -1.202 3.779 1.00 0.00 C ATOM 421 O PRO A 28 8.524 -2.402 3.884 1.00 0.00 O ATOM 422 CB PRO A 28 9.648 0.804 4.435 1.00 0.00 C ATOM 423 CG PRO A 28 8.895 2.046 4.084 1.00 0.00 C ATOM 424 CD PRO A 28 8.823 2.081 2.585 1.00 0.00 C ATOM 0 HA PRO A 28 10.167 -0.818 3.016 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.342 0.420 5.408 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.719 0.996 4.491 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.897 2.033 4.522 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.401 2.931 4.470 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.907 2.559 2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.656 2.639 2.156 1.00 0.00 H new ATOM 432 N PHE A 29 7.084 -0.717 4.008 1.00 0.00 N ATOM 433 CA PHE A 29 6.003 -1.504 4.535 1.00 0.00 C ATOM 434 C PHE A 29 4.717 -0.770 4.268 1.00 0.00 C ATOM 435 O PHE A 29 3.671 -1.365 4.049 1.00 0.00 O ATOM 436 CB PHE A 29 6.209 -1.701 6.048 1.00 0.00 C ATOM 437 CG PHE A 29 5.110 -2.441 6.745 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.916 -3.788 6.523 1.00 0.00 C ATOM 439 CD2 PHE A 29 4.275 -1.781 7.621 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.905 -4.469 7.168 1.00 0.00 C ATOM 441 CE2 PHE A 29 3.259 -2.450 8.273 1.00 0.00 C ATOM 442 CZ PHE A 29 3.073 -3.799 8.047 1.00 0.00 C ATOM 0 H PHE A 29 6.836 0.256 3.832 1.00 0.00 H new ATOM 0 HA PHE A 29 5.969 -2.485 4.061 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.145 -2.238 6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.321 -0.722 6.515 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.562 -4.315 5.837 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.418 -0.726 7.800 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.763 -5.524 6.987 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.612 -1.920 8.957 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.281 -4.329 8.555 1.00 0.00 H new ATOM 452 N VAL A 30 4.815 0.533 4.287 1.00 0.00 N ATOM 453 CA VAL A 30 3.694 1.383 4.030 1.00 0.00 C ATOM 454 C VAL A 30 3.978 2.247 2.824 1.00 0.00 C ATOM 455 O VAL A 30 5.090 2.191 2.256 1.00 0.00 O ATOM 456 CB VAL A 30 3.354 2.271 5.255 1.00 0.00 C ATOM 457 CG1 VAL A 30 2.937 1.412 6.424 1.00 0.00 C ATOM 458 CG2 VAL A 30 4.542 3.133 5.653 1.00 0.00 C ATOM 0 H VAL A 30 5.682 1.033 4.483 1.00 0.00 H new ATOM 0 HA VAL A 30 2.829 0.750 3.833 1.00 0.00 H new ATOM 0 HB VAL A 30 2.529 2.926 4.975 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.701 2.048 7.277 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.057 0.829 6.152 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.751 0.737 6.689 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.275 3.745 6.514 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.386 2.493 5.910 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.818 3.780 4.820 1.00 0.00 H new ATOM 468 N CYS A 31 3.006 3.023 2.438 1.00 0.00 N ATOM 469 CA CYS A 31 3.129 3.916 1.338 1.00 0.00 C ATOM 470 C CYS A 31 3.958 5.143 1.719 1.00 0.00 C ATOM 471 O CYS A 31 4.308 5.343 2.885 1.00 0.00 O ATOM 472 CB CYS A 31 1.742 4.249 0.755 1.00 0.00 C ATOM 473 SG CYS A 31 0.924 2.811 -0.039 1.00 0.00 S ATOM 0 H CYS A 31 2.093 3.048 2.891 1.00 0.00 H new ATOM 0 HA CYS A 31 3.683 3.429 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.102 4.628 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.846 5.049 0.022 1.00 0.00 H new ATOM 478 N VAL A 32 4.256 5.943 0.752 1.00 0.00 N ATOM 479 CA VAL A 32 5.164 7.055 0.866 1.00 0.00 C ATOM 480 C VAL A 32 5.237 7.718 -0.488 1.00 0.00 C ATOM 481 O VAL A 32 4.468 7.320 -1.393 1.00 0.00 O ATOM 482 CB VAL A 32 6.599 6.613 1.315 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.231 5.624 0.338 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.497 7.820 1.506 1.00 0.00 C ATOM 0 H VAL A 32 3.861 5.843 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 32 4.794 7.737 1.631 1.00 0.00 H new ATOM 0 HB VAL A 32 6.491 6.099 2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.224 5.347 0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.608 4.732 0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.312 6.086 -0.646 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.488 7.490 1.818 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.575 8.368 0.567 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.074 8.471 2.271 1.00 0.00 H new TER 494 VAL A 32