USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 GLU N :NH3+ -113:sc= 0.142 (180deg=-0.00539) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 15 LYS NZ :NH3+ 153:sc= 1.75 (180deg=1.11) USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= 0.655 (180deg=-0.771!) USER MOD Single : A 19 THR OG1 : rot 2:sc= 1.24 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0631 USER MOD Single : A 22 ASN : amide:sc= -0.239 K(o=-0.24,f=-8.9!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 35 HIS :FLIP no HE2:sc= 0.0595 F(o=-0.52,f=0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.776 12.375 2.981 1.00 25.00 N ATOM 2 CA GLU A 1 -15.281 11.276 2.101 1.00 25.00 C ATOM 3 C GLU A 1 -14.579 10.230 2.936 1.00 25.00 C ATOM 4 O GLU A 1 -14.197 10.522 4.057 1.00 25.00 O ATOM 5 CB GLU A 1 -14.302 11.830 1.057 1.00 25.00 C ATOM 6 CG GLU A 1 -14.955 12.702 -0.015 1.00 25.00 C ATOM 7 CD GLU A 1 -13.958 13.237 -1.002 1.00 25.00 C ATOM 8 OE1 GLU A 1 -13.072 13.977 -0.709 1.00 25.00 O ATOM 9 OE2 GLU A 1 -14.145 12.819 -2.203 1.00 25.00 O ATOM 0 H1 GLU A 1 -16.816 12.373 2.988 1.00 25.00 H new ATOM 0 H2 GLU A 1 -15.423 12.231 3.949 1.00 25.00 H new ATOM 0 H3 GLU A 1 -15.434 13.289 2.621 1.00 25.00 H new ATOM 0 HA GLU A 1 -16.133 10.828 1.590 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -13.536 12.414 1.568 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -13.796 10.996 0.572 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -15.709 12.119 -0.544 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -15.472 13.534 0.463 1.00 25.00 H new ATOM 18 N ALA A 2 -14.420 9.028 2.402 1.00 25.00 N ATOM 19 CA ALA A 2 -13.735 7.941 3.087 1.00 25.00 C ATOM 20 C ALA A 2 -13.176 7.072 1.968 1.00 25.00 C ATOM 21 O ALA A 2 -13.586 7.234 0.816 1.00 25.00 O ATOM 22 CB ALA A 2 -14.722 7.145 3.961 1.00 25.00 C ATOM 0 H ALA A 2 -14.765 8.778 1.475 1.00 25.00 H new ATOM 0 HA ALA A 2 -12.953 8.299 3.757 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -14.192 6.337 4.465 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -15.165 7.807 4.705 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -15.508 6.727 3.333 1.00 25.00 H new ATOM 28 N ALA A 3 -12.269 6.165 2.295 1.00 25.00 N ATOM 29 CA ALA A 3 -11.713 5.260 1.298 1.00 25.00 C ATOM 30 C ALA A 3 -12.811 4.294 0.837 1.00 25.00 C ATOM 31 O ALA A 3 -13.649 3.871 1.624 1.00 25.00 O ATOM 32 CB ALA A 3 -10.526 4.492 1.883 1.00 25.00 C ATOM 0 H ALA A 3 -11.903 6.035 3.238 1.00 25.00 H new ATOM 0 HA ALA A 3 -11.353 5.831 0.442 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -10.120 3.819 1.128 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -9.755 5.196 2.194 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -10.857 3.912 2.745 1.00 25.00 H new ATOM 38 N VAL A 4 -12.777 3.952 -0.443 1.00 25.00 N ATOM 39 CA VAL A 4 -13.771 3.062 -1.058 1.00 25.00 C ATOM 40 C VAL A 4 -13.151 1.699 -1.367 1.00 25.00 C ATOM 41 O VAL A 4 -13.778 0.828 -1.960 1.00 25.00 O ATOM 42 CB VAL A 4 -14.355 3.692 -2.361 1.00 25.00 C ATOM 43 CG1 VAL A 4 -15.109 4.990 -2.026 1.00 25.00 C ATOM 44 CG2 VAL A 4 -13.239 3.987 -3.389 1.00 25.00 C ATOM 0 H VAL A 4 -12.061 4.280 -1.091 1.00 25.00 H new ATOM 0 HA VAL A 4 -14.586 2.926 -0.347 1.00 25.00 H new ATOM 0 HB VAL A 4 -15.045 2.973 -2.803 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -15.513 5.423 -2.941 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -15.925 4.769 -1.338 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -14.424 5.699 -1.561 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -13.677 4.425 -4.286 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -12.522 4.685 -2.957 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -12.730 3.059 -3.650 1.00 25.00 H new ATOM 54 N CYS A 5 -11.879 1.557 -1.036 1.00 25.00 N ATOM 55 CA CYS A 5 -11.115 0.377 -1.409 1.00 25.00 C ATOM 56 C CYS A 5 -11.370 -0.797 -0.467 1.00 25.00 C ATOM 57 O CYS A 5 -11.520 -0.625 0.739 1.00 25.00 O ATOM 58 CB CYS A 5 -9.634 0.732 -1.395 1.00 25.00 C ATOM 59 SG CYS A 5 -9.246 2.096 -2.538 1.00 25.00 S ATOM 0 H CYS A 5 -11.350 2.249 -0.506 1.00 25.00 H new ATOM 0 HA CYS A 5 -11.431 0.066 -2.405 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -9.338 1.012 -0.384 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -9.048 -0.146 -1.667 1.00 25.00 H new ATOM 64 N THR A 6 -11.425 -1.989 -1.040 1.00 25.00 N ATOM 65 CA THR A 6 -11.705 -3.206 -0.296 1.00 25.00 C ATOM 66 C THR A 6 -10.481 -3.694 0.475 1.00 25.00 C ATOM 67 O THR A 6 -9.367 -3.219 0.270 1.00 25.00 O ATOM 68 CB THR A 6 -12.132 -4.319 -1.273 1.00 25.00 C ATOM 69 OG1 THR A 6 -11.118 -4.488 -2.266 1.00 25.00 O ATOM 70 CG2 THR A 6 -13.431 -3.960 -1.981 1.00 25.00 C ATOM 0 H THR A 6 -11.276 -2.140 -2.038 1.00 25.00 H new ATOM 0 HA THR A 6 -12.500 -2.979 0.414 1.00 25.00 H new ATOM 0 HB THR A 6 -12.277 -5.235 -0.700 1.00 25.00 H new ATOM 0 HG1 THR A 6 -11.385 -5.196 -2.889 1.00 25.00 H new ATOM 0 HG21 THR A 6 -13.707 -4.764 -2.664 1.00 25.00 H new ATOM 0 HG22 THR A 6 -14.222 -3.823 -1.243 1.00 25.00 H new ATOM 0 HG23 THR A 6 -13.295 -3.036 -2.544 1.00 25.00 H new ATOM 78 N THR A 7 -10.690 -4.688 1.326 1.00 25.00 N ATOM 79 CA THR A 7 -9.634 -5.287 2.149 1.00 25.00 C ATOM 80 C THR A 7 -8.754 -6.281 1.380 1.00 25.00 C ATOM 81 O THR A 7 -8.177 -7.195 1.960 1.00 25.00 O ATOM 82 CB THR A 7 -10.271 -6.014 3.348 1.00 25.00 C ATOM 83 OG1 THR A 7 -11.313 -6.868 2.868 1.00 25.00 O ATOM 84 CG2 THR A 7 -10.899 -5.019 4.317 1.00 25.00 C ATOM 0 H THR A 7 -11.607 -5.111 1.471 1.00 25.00 H new ATOM 0 HA THR A 7 -8.991 -4.470 2.475 1.00 25.00 H new ATOM 0 HB THR A 7 -9.492 -6.579 3.860 1.00 25.00 H new ATOM 0 HG1 THR A 7 -11.725 -7.338 3.623 1.00 25.00 H new ATOM 0 HG21 THR A 7 -11.342 -5.557 5.155 1.00 25.00 H new ATOM 0 HG22 THR A 7 -10.132 -4.339 4.687 1.00 25.00 H new ATOM 0 HG23 THR A 7 -11.672 -4.449 3.802 1.00 25.00 H new ATOM 92 N GLU A 8 -8.680 -6.111 0.069 1.00 25.00 N ATOM 93 CA GLU A 8 -7.873 -6.979 -0.787 1.00 25.00 C ATOM 94 C GLU A 8 -6.409 -6.961 -0.339 1.00 25.00 C ATOM 95 O GLU A 8 -5.822 -5.896 -0.176 1.00 25.00 O ATOM 96 CB GLU A 8 -7.959 -6.491 -2.239 1.00 25.00 C ATOM 97 CG GLU A 8 -7.202 -7.362 -3.245 1.00 25.00 C ATOM 98 CD GLU A 8 -7.172 -6.757 -4.617 1.00 25.00 C ATOM 99 OE1 GLU A 8 -6.692 -5.688 -4.864 1.00 25.00 O ATOM 100 OE2 GLU A 8 -7.727 -7.489 -5.516 1.00 25.00 O ATOM 0 H GLU A 8 -9.173 -5.373 -0.433 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.257 -7.997 -0.712 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -9.008 -6.446 -2.533 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -7.569 -5.474 -2.291 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -6.181 -7.512 -2.895 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -7.670 -8.345 -3.295 1.00 25.00 H new ATOM 107 N TRP A 9 -5.819 -8.132 -0.163 1.00 25.00 N ATOM 108 CA TRP A 9 -4.404 -8.228 0.178 1.00 25.00 C ATOM 109 C TRP A 9 -3.571 -7.984 -1.077 1.00 25.00 C ATOM 110 O TRP A 9 -3.478 -8.841 -1.951 1.00 25.00 O ATOM 111 CB TRP A 9 -4.093 -9.609 0.766 1.00 25.00 C ATOM 112 CG TRP A 9 -2.648 -9.793 1.171 1.00 25.00 C ATOM 113 CD1 TRP A 9 -1.764 -10.702 0.680 1.00 25.00 C ATOM 114 CD2 TRP A 9 -1.905 -9.039 2.154 1.00 25.00 C ATOM 115 NE1 TRP A 9 -0.549 -10.605 1.283 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.588 -9.588 2.195 1.00 25.00 C ATOM 117 CE3 TRP A 9 -2.208 -7.945 2.987 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.418 -9.078 3.036 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -1.194 -7.424 3.830 1.00 25.00 C ATOM 120 CH2 TRP A 9 0.110 -8.003 3.847 1.00 25.00 C ATOM 0 H TRP A 9 -6.295 -9.030 -0.250 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.157 -7.476 0.927 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -4.728 -9.773 1.637 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -4.354 -10.372 0.033 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -1.999 -11.416 -0.096 1.00 25.00 H new ATOM 0 HE1 TRP A 9 0.260 -11.195 1.087 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -3.196 -7.510 2.984 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.405 -9.516 3.047 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -1.411 -6.579 4.467 1.00 25.00 H new ATOM 0 HH2 TRP A 9 0.866 -7.596 4.502 1.00 25.00 H new ATOM 131 N ASP A 10 -3.016 -6.790 -1.182 1.00 25.00 N ATOM 132 CA ASP A 10 -2.139 -6.426 -2.294 1.00 25.00 C ATOM 133 C ASP A 10 -0.945 -5.671 -1.711 1.00 25.00 C ATOM 134 O ASP A 10 -0.866 -4.443 -1.826 1.00 25.00 O ATOM 135 CB ASP A 10 -2.910 -5.540 -3.278 1.00 25.00 C ATOM 136 CG ASP A 10 -2.052 -5.036 -4.403 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.209 -5.903 -4.846 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.131 -3.924 -4.849 1.00 25.00 O ATOM 0 H ASP A 10 -3.157 -6.042 -0.503 1.00 25.00 H new ATOM 0 HA ASP A 10 -1.794 -7.310 -2.830 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.746 -6.105 -3.690 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.333 -4.691 -2.741 1.00 25.00 H new ATOM 143 N PRO A 11 -0.029 -6.387 -1.032 1.00 25.00 N ATOM 144 CA PRO A 11 1.005 -5.643 -0.313 1.00 25.00 C ATOM 145 C PRO A 11 1.989 -4.928 -1.205 1.00 25.00 C ATOM 146 O PRO A 11 2.427 -5.442 -2.240 1.00 25.00 O ATOM 147 CB PRO A 11 1.689 -6.721 0.526 1.00 25.00 C ATOM 148 CG PRO A 11 1.441 -7.990 -0.205 1.00 25.00 C ATOM 149 CD PRO A 11 0.060 -7.830 -0.761 1.00 25.00 C ATOM 0 HA PRO A 11 0.574 -4.831 0.272 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.757 -6.525 0.626 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.276 -6.759 1.534 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.174 -8.143 -0.997 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.505 -8.852 0.460 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.080 -8.419 -1.667 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.700 -8.154 -0.050 1.00 25.00 H new ATOM 157 N VAL A 12 2.326 -3.722 -0.786 1.00 25.00 N ATOM 158 CA VAL A 12 3.284 -2.880 -1.482 1.00 25.00 C ATOM 159 C VAL A 12 4.106 -2.184 -0.413 1.00 25.00 C ATOM 160 O VAL A 12 3.682 -2.113 0.740 1.00 25.00 O ATOM 161 CB VAL A 12 2.580 -1.823 -2.372 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.868 -2.495 -3.558 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.578 -0.991 -1.566 1.00 25.00 C ATOM 0 H VAL A 12 1.939 -3.294 0.055 1.00 25.00 H new ATOM 0 HA VAL A 12 3.903 -3.487 -2.142 1.00 25.00 H new ATOM 0 HB VAL A 12 3.351 -1.154 -2.754 1.00 25.00 H new ATOM 0 HG11 VAL A 12 1.381 -1.734 -4.168 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.598 -3.033 -4.163 1.00 25.00 H new ATOM 0 HG13 VAL A 12 1.120 -3.194 -3.184 1.00 25.00 H new ATOM 0 HG21 VAL A 12 1.103 -0.260 -2.220 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.818 -1.647 -1.142 1.00 25.00 H new ATOM 0 HG23 VAL A 12 2.099 -0.473 -0.761 1.00 25.00 H new ATOM 173 N CYS A 13 5.259 -1.657 -0.786 1.00 25.00 N ATOM 174 CA CYS A 13 6.126 -0.956 0.151 1.00 25.00 C ATOM 175 C CYS A 13 6.369 0.455 -0.358 1.00 25.00 C ATOM 176 O CYS A 13 6.773 0.653 -1.513 1.00 25.00 O ATOM 177 CB CYS A 13 7.449 -1.693 0.275 1.00 25.00 C ATOM 178 SG CYS A 13 8.542 -1.057 1.585 1.00 25.00 S ATOM 0 H CYS A 13 5.621 -1.701 -1.739 1.00 25.00 H new ATOM 0 HA CYS A 13 5.650 -0.915 1.131 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.248 -2.747 0.466 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.974 -1.637 -0.679 1.00 25.00 H new ATOM 183 N GLY A 14 6.104 1.435 0.487 1.00 25.00 N ATOM 184 CA GLY A 14 6.290 2.819 0.097 1.00 25.00 C ATOM 185 C GLY A 14 7.704 3.292 0.343 1.00 25.00 C ATOM 186 O GLY A 14 8.492 2.610 0.987 1.00 25.00 O ATOM 0 H GLY A 14 5.763 1.300 1.439 1.00 25.00 H new ATOM 0 HA2 GLY A 14 6.048 2.933 -0.960 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.595 3.449 0.653 1.00 25.00 H new ATOM 190 N LYS A 15 8.003 4.498 -0.117 1.00 25.00 N ATOM 191 CA LYS A 15 9.310 5.138 0.101 1.00 25.00 C ATOM 192 C LYS A 15 9.570 5.446 1.577 1.00 25.00 C ATOM 193 O LYS A 15 10.687 5.719 1.970 1.00 25.00 O ATOM 194 CB LYS A 15 9.408 6.410 -0.747 1.00 25.00 C ATOM 195 CG LYS A 15 9.682 6.085 -2.206 1.00 25.00 C ATOM 196 CD LYS A 15 9.671 7.300 -3.109 1.00 25.00 C ATOM 197 CE LYS A 15 10.430 7.013 -4.417 1.00 25.00 C ATOM 198 NZ LYS A 15 10.092 5.681 -5.043 1.00 25.00 N ATOM 0 H LYS A 15 7.351 5.069 -0.654 1.00 25.00 H new ATOM 0 HA LYS A 15 10.082 4.434 -0.209 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.479 6.975 -0.667 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.203 7.047 -0.359 1.00 25.00 H new ATOM 0 HG2 LYS A 15 10.652 5.593 -2.284 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.934 5.374 -2.558 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.643 7.583 -3.334 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.129 8.145 -2.595 1.00 25.00 H new ATOM 0 HE2 LYS A 15 10.212 7.805 -5.133 1.00 25.00 H new ATOM 0 HE3 LYS A 15 11.501 7.048 -4.219 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 10.245 5.731 -6.070 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 10.702 4.942 -4.638 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 9.096 5.451 -4.852 1.00 25.00 H new ATOM 212 N ASP A 16 8.524 5.341 2.383 1.00 25.00 N ATOM 213 CA ASP A 16 8.611 5.499 3.839 1.00 25.00 C ATOM 214 C ASP A 16 9.229 4.238 4.476 1.00 25.00 C ATOM 215 O ASP A 16 9.408 4.159 5.681 1.00 25.00 O ATOM 216 CB ASP A 16 7.192 5.716 4.384 1.00 25.00 C ATOM 217 CG ASP A 16 7.165 6.369 5.756 1.00 25.00 C ATOM 218 OD1 ASP A 16 8.203 6.815 6.272 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.059 6.421 6.334 1.00 25.00 O ATOM 0 H ASP A 16 7.581 5.142 2.049 1.00 25.00 H new ATOM 0 HA ASP A 16 9.245 6.352 4.083 1.00 25.00 H new ATOM 0 HB2 ASP A 16 6.633 6.336 3.684 1.00 25.00 H new ATOM 0 HB3 ASP A 16 6.680 4.755 4.437 1.00 25.00 H new ATOM 224 N GLY A 17 9.521 3.236 3.650 1.00 25.00 N ATOM 225 CA GLY A 17 10.126 2.003 4.136 1.00 25.00 C ATOM 226 C GLY A 17 9.128 1.084 4.808 1.00 25.00 C ATOM 227 O GLY A 17 9.503 0.208 5.574 1.00 25.00 O ATOM 0 H GLY A 17 9.348 3.255 2.645 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.591 1.478 3.301 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.920 2.247 4.841 1.00 25.00 H new ATOM 231 N LYS A 18 7.844 1.326 4.574 1.00 25.00 N ATOM 232 CA LYS A 18 6.783 0.613 5.290 1.00 25.00 C ATOM 233 C LYS A 18 5.792 -0.045 4.346 1.00 25.00 C ATOM 234 O LYS A 18 5.497 0.476 3.263 1.00 25.00 O ATOM 235 CB LYS A 18 6.058 1.594 6.221 1.00 25.00 C ATOM 236 CG LYS A 18 6.988 2.191 7.286 1.00 25.00 C ATOM 237 CD LYS A 18 6.433 3.460 7.885 1.00 25.00 C ATOM 238 CE LYS A 18 7.549 4.225 8.603 1.00 25.00 C ATOM 239 NZ LYS A 18 7.173 5.655 8.858 1.00 25.00 N ATOM 0 H LYS A 18 7.508 2.009 3.895 1.00 25.00 H new ATOM 0 HA LYS A 18 7.245 -0.185 5.871 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.625 2.400 5.628 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.231 1.080 6.712 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.148 1.458 8.077 1.00 25.00 H new ATOM 0 HG3 LYS A 18 7.961 2.397 6.841 1.00 25.00 H new ATOM 0 HD2 LYS A 18 5.998 4.082 7.103 1.00 25.00 H new ATOM 0 HD3 LYS A 18 5.633 3.223 8.586 1.00 25.00 H new ATOM 0 HE2 LYS A 18 7.774 3.734 9.550 1.00 25.00 H new ATOM 0 HE3 LYS A 18 8.458 4.190 8.002 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 8.031 6.242 8.872 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 6.538 5.987 8.104 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 6.689 5.728 9.775 1.00 25.00 H new ATOM 253 N THR A 19 5.290 -1.192 4.776 1.00 25.00 N ATOM 254 CA THR A 19 4.313 -1.967 4.015 1.00 25.00 C ATOM 255 C THR A 19 2.915 -1.391 4.175 1.00 25.00 C ATOM 256 O THR A 19 2.472 -1.113 5.287 1.00 25.00 O ATOM 257 CB THR A 19 4.279 -3.438 4.511 1.00 25.00 C ATOM 258 OG1 THR A 19 5.561 -4.032 4.312 1.00 25.00 O ATOM 259 CG2 THR A 19 3.261 -4.281 3.749 1.00 25.00 C ATOM 0 H THR A 19 5.548 -1.617 5.667 1.00 25.00 H new ATOM 0 HA THR A 19 4.615 -1.925 2.968 1.00 25.00 H new ATOM 0 HB THR A 19 4.001 -3.414 5.565 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.174 -3.368 3.934 1.00 25.00 H new ATOM 0 HG21 THR A 19 3.274 -5.302 4.132 1.00 25.00 H new ATOM 0 HG22 THR A 19 2.266 -3.857 3.881 1.00 25.00 H new ATOM 0 HG23 THR A 19 3.515 -4.288 2.689 1.00 25.00 H new ATOM 267 N TYR A 20 2.200 -1.290 3.066 1.00 25.00 N ATOM 268 CA TYR A 20 0.791 -0.921 3.074 1.00 25.00 C ATOM 269 C TYR A 20 0.040 -2.141 2.564 1.00 25.00 C ATOM 270 O TYR A 20 0.517 -2.828 1.660 1.00 25.00 O ATOM 271 CB TYR A 20 0.557 0.302 2.196 1.00 25.00 C ATOM 272 CG TYR A 20 1.087 1.562 2.844 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.454 1.908 2.756 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.230 2.402 3.578 1.00 25.00 C ATOM 275 CE1 TYR A 20 2.954 3.074 3.401 1.00 25.00 C ATOM 276 CE2 TYR A 20 0.725 3.564 4.222 1.00 25.00 C ATOM 277 CZ TYR A 20 2.082 3.887 4.132 1.00 25.00 C ATOM 278 OH TYR A 20 2.543 5.007 4.777 1.00 25.00 O ATOM 0 H TYR A 20 2.579 -1.461 2.134 1.00 25.00 H new ATOM 0 HA TYR A 20 0.444 -0.646 4.070 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.043 0.156 1.231 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.510 0.413 2.002 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.128 1.280 2.192 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.820 2.158 3.652 1.00 25.00 H new ATOM 0 HE1 TYR A 20 4.001 3.329 3.326 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.054 4.199 4.782 1.00 25.00 H new ATOM 0 HH TYR A 20 1.798 5.451 5.234 1.00 25.00 H new ATOM 288 N SER A 21 -1.075 -2.461 3.207 1.00 25.00 N ATOM 289 CA SER A 21 -1.800 -3.703 2.931 1.00 25.00 C ATOM 290 C SER A 21 -2.280 -3.806 1.491 1.00 25.00 C ATOM 291 O SER A 21 -2.022 -4.802 0.835 1.00 25.00 O ATOM 292 CB SER A 21 -2.985 -3.828 3.884 1.00 25.00 C ATOM 293 OG SER A 21 -3.660 -2.585 3.998 1.00 25.00 O ATOM 0 H SER A 21 -1.502 -1.878 3.927 1.00 25.00 H new ATOM 0 HA SER A 21 -1.099 -4.523 3.088 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.673 -4.591 3.521 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.638 -4.152 4.865 1.00 25.00 H new ATOM 0 HG SER A 21 -4.419 -2.680 4.611 1.00 25.00 H new ATOM 299 N ASN A 22 -3.028 -2.816 1.021 1.00 25.00 N ATOM 300 CA ASN A 22 -3.284 -2.668 -0.414 1.00 25.00 C ATOM 301 C ASN A 22 -2.539 -1.437 -0.974 1.00 25.00 C ATOM 302 O ASN A 22 -2.138 -0.532 -0.224 1.00 25.00 O ATOM 303 CB ASN A 22 -4.790 -2.675 -0.738 1.00 25.00 C ATOM 304 CG ASN A 22 -5.546 -1.608 -0.030 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.067 -0.518 0.118 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.737 -1.906 0.390 1.00 25.00 N ATOM 0 H ASN A 22 -3.468 -2.105 1.605 1.00 25.00 H new ATOM 0 HA ASN A 22 -2.880 -3.541 -0.927 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -4.924 -2.554 -1.813 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.208 -3.646 -0.471 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.301 -1.202 0.865 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.109 -2.845 0.245 1.00 25.00 H new ATOM 313 N LEU A 23 -2.447 -1.357 -2.297 1.00 25.00 N ATOM 314 CA LEU A 23 -1.877 -0.182 -2.974 1.00 25.00 C ATOM 315 C LEU A 23 -2.728 1.075 -2.741 1.00 25.00 C ATOM 316 O LEU A 23 -2.233 2.197 -2.800 1.00 25.00 O ATOM 317 CB LEU A 23 -1.770 -0.469 -4.481 1.00 25.00 C ATOM 318 CG LEU A 23 -1.202 0.640 -5.391 1.00 25.00 C ATOM 319 CD1 LEU A 23 0.246 1.005 -5.048 1.00 25.00 C ATOM 320 CD2 LEU A 23 -1.283 0.183 -6.842 1.00 25.00 C ATOM 0 H LEU A 23 -2.760 -2.092 -2.931 1.00 25.00 H new ATOM 0 HA LEU A 23 -0.888 0.007 -2.557 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -1.150 -1.356 -4.609 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -2.766 -0.722 -4.844 1.00 25.00 H new ATOM 0 HG LEU A 23 -1.803 1.535 -5.232 1.00 25.00 H new ATOM 0 HD11 LEU A 23 0.592 1.790 -5.720 1.00 25.00 H new ATOM 0 HD12 LEU A 23 0.298 1.360 -4.019 1.00 25.00 H new ATOM 0 HD13 LEU A 23 0.879 0.125 -5.161 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -0.883 0.962 -7.492 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -0.701 -0.730 -6.969 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -2.323 -0.010 -7.105 1.00 25.00 H new ATOM 332 N CYS A 24 -4.004 0.892 -2.447 1.00 25.00 N ATOM 333 CA CYS A 24 -4.887 2.026 -2.187 1.00 25.00 C ATOM 334 C CYS A 24 -4.446 2.782 -0.934 1.00 25.00 C ATOM 335 O CYS A 24 -4.350 3.994 -0.954 1.00 25.00 O ATOM 336 CB CYS A 24 -6.329 1.547 -2.037 1.00 25.00 C ATOM 337 SG CYS A 24 -7.533 2.888 -1.809 1.00 25.00 S ATOM 0 H CYS A 24 -4.453 -0.022 -2.382 1.00 25.00 H new ATOM 0 HA CYS A 24 -4.828 2.708 -3.035 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.604 0.972 -2.921 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.389 0.870 -1.185 1.00 25.00 H new ATOM 342 N TRP A 25 -4.134 2.076 0.141 1.00 25.00 N ATOM 343 CA TRP A 25 -3.682 2.732 1.369 1.00 25.00 C ATOM 344 C TRP A 25 -2.341 3.420 1.162 1.00 25.00 C ATOM 345 O TRP A 25 -2.096 4.471 1.741 1.00 25.00 O ATOM 346 CB TRP A 25 -3.586 1.739 2.530 1.00 25.00 C ATOM 347 CG TRP A 25 -4.928 1.212 2.975 1.00 25.00 C ATOM 348 CD1 TRP A 25 -5.320 -0.083 3.047 1.00 25.00 C ATOM 349 CD2 TRP A 25 -6.065 1.978 3.431 1.00 25.00 C ATOM 350 NE1 TRP A 25 -6.602 -0.202 3.493 1.00 25.00 N ATOM 351 CE2 TRP A 25 -7.100 1.046 3.740 1.00 25.00 C ATOM 352 CE3 TRP A 25 -6.315 3.355 3.611 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -8.367 1.451 4.207 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.590 3.767 4.083 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.600 2.804 4.380 1.00 25.00 C ATOM 0 H TRP A 25 -4.183 1.059 0.194 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.426 3.487 1.623 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.955 0.902 2.232 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -3.095 2.223 3.374 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.692 -0.921 2.783 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -7.107 -1.079 3.621 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.549 4.084 3.393 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -9.136 0.724 4.424 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -7.797 4.818 4.218 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.561 3.136 4.745 1.00 25.00 H new ATOM 366 N LEU A 26 -1.503 2.876 0.288 1.00 25.00 N ATOM 367 CA LEU A 26 -0.235 3.534 -0.053 1.00 25.00 C ATOM 368 C LEU A 26 -0.538 4.893 -0.703 1.00 25.00 C ATOM 369 O LEU A 26 0.046 5.919 -0.344 1.00 25.00 O ATOM 370 CB LEU A 26 0.581 2.625 -0.993 1.00 25.00 C ATOM 371 CG LEU A 26 1.961 3.051 -1.536 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.834 3.975 -2.746 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.822 3.699 -0.481 1.00 25.00 C ATOM 0 H LEU A 26 -1.669 1.993 -0.195 1.00 25.00 H new ATOM 0 HA LEU A 26 0.360 3.706 0.844 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.725 1.679 -0.471 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.049 2.419 -1.858 1.00 25.00 H new ATOM 0 HG LEU A 26 2.454 2.131 -1.851 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.828 4.252 -3.098 1.00 25.00 H new ATOM 0 HD12 LEU A 26 1.297 3.460 -3.543 1.00 25.00 H new ATOM 0 HD13 LEU A 26 1.286 4.873 -2.462 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.781 3.979 -0.916 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.322 4.590 -0.100 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.986 2.997 0.337 1.00 25.00 H new ATOM 385 N ASN A 27 -1.495 4.901 -1.622 1.00 25.00 N ATOM 386 CA ASN A 27 -1.911 6.133 -2.294 1.00 25.00 C ATOM 387 C ASN A 27 -2.551 7.120 -1.320 1.00 25.00 C ATOM 388 O ASN A 27 -2.283 8.311 -1.385 1.00 25.00 O ATOM 389 CB ASN A 27 -2.908 5.806 -3.415 1.00 25.00 C ATOM 390 CG ASN A 27 -3.878 6.940 -3.681 1.00 25.00 C ATOM 391 OD1 ASN A 27 -4.953 7.005 -3.094 1.00 25.00 O ATOM 392 ND2 ASN A 27 -3.513 7.825 -4.569 1.00 25.00 N ATOM 0 H ASN A 27 -2.001 4.068 -1.922 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.018 6.598 -2.712 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -2.360 5.580 -4.329 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -3.467 4.909 -3.149 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -4.130 8.605 -4.796 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -2.611 7.737 -5.036 1.00 25.00 H new ATOM 399 N GLU A 28 -3.389 6.624 -0.421 1.00 25.00 N ATOM 400 CA GLU A 28 -4.090 7.481 0.538 1.00 25.00 C ATOM 401 C GLU A 28 -3.109 8.136 1.511 1.00 25.00 C ATOM 402 O GLU A 28 -3.334 9.248 1.969 1.00 25.00 O ATOM 403 CB GLU A 28 -5.127 6.665 1.321 1.00 25.00 C ATOM 404 CG GLU A 28 -6.294 6.137 0.468 1.00 25.00 C ATOM 405 CD GLU A 28 -7.323 7.187 0.176 1.00 25.00 C ATOM 406 OE1 GLU A 28 -8.284 7.384 0.876 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.111 7.833 -0.931 1.00 25.00 O ATOM 0 H GLU A 28 -3.604 5.631 -0.332 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.597 8.266 -0.023 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.626 5.820 1.793 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.530 7.285 2.122 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -5.903 5.747 -0.472 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.769 5.304 0.986 1.00 25.00 H new ATOM 414 N ALA A 29 -2.012 7.448 1.804 1.00 25.00 N ATOM 415 CA ALA A 29 -0.978 7.986 2.685 1.00 25.00 C ATOM 416 C ALA A 29 -0.094 9.007 1.946 1.00 25.00 C ATOM 417 O ALA A 29 0.625 9.781 2.569 1.00 25.00 O ATOM 418 CB ALA A 29 -0.134 6.845 3.235 1.00 25.00 C ATOM 0 H ALA A 29 -1.814 6.514 1.444 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.460 8.507 3.512 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.637 7.247 3.892 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.769 6.161 3.797 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.335 6.309 2.410 1.00 25.00 H new ATOM 424 N GLY A 30 -0.164 9.007 0.621 1.00 25.00 N ATOM 425 CA GLY A 30 0.555 9.991 -0.177 1.00 25.00 C ATOM 426 C GLY A 30 2.032 9.707 -0.355 1.00 25.00 C ATOM 427 O GLY A 30 2.797 10.585 -0.753 1.00 25.00 O ATOM 0 H GLY A 30 -0.710 8.338 0.078 1.00 25.00 H new ATOM 0 HA2 GLY A 30 0.090 10.050 -1.161 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.441 10.970 0.289 1.00 25.00 H new ATOM 431 N VAL A 31 2.451 8.485 -0.072 1.00 25.00 N ATOM 432 CA VAL A 31 3.842 8.107 -0.220 1.00 25.00 C ATOM 433 C VAL A 31 4.031 7.602 -1.631 1.00 25.00 C ATOM 434 O VAL A 31 3.148 6.976 -2.207 1.00 25.00 O ATOM 435 CB VAL A 31 4.256 6.966 0.743 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.730 7.085 1.098 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.407 6.971 2.015 1.00 25.00 C ATOM 0 H VAL A 31 1.844 7.737 0.263 1.00 25.00 H new ATOM 0 HA VAL A 31 4.454 8.980 0.007 1.00 25.00 H new ATOM 0 HB VAL A 31 4.086 6.020 0.230 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.008 6.277 1.775 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.329 7.019 0.190 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.911 8.044 1.584 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.725 6.158 2.668 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.533 7.922 2.533 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.358 6.837 1.753 1.00 25.00 H new ATOM 447 N GLY A 32 5.210 7.830 -2.171 1.00 25.00 N ATOM 448 CA GLY A 32 5.531 7.278 -3.469 1.00 25.00 C ATOM 449 C GLY A 32 5.755 5.792 -3.300 1.00 25.00 C ATOM 450 O GLY A 32 6.295 5.355 -2.279 1.00 25.00 O ATOM 0 H GLY A 32 5.950 8.384 -1.740 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.720 7.464 -4.174 1.00 25.00 H new ATOM 0 HA3 GLY A 32 6.423 7.754 -3.876 1.00 25.00 H new ATOM 454 N LEU A 33 5.358 5.012 -4.291 1.00 25.00 N ATOM 455 CA LEU A 33 5.588 3.572 -4.278 1.00 25.00 C ATOM 456 C LEU A 33 7.077 3.350 -4.466 1.00 25.00 C ATOM 457 O LEU A 33 7.706 4.069 -5.246 1.00 25.00 O ATOM 458 CB LEU A 33 4.824 2.922 -5.439 1.00 25.00 C ATOM 459 CG LEU A 33 4.955 1.399 -5.604 1.00 25.00 C ATOM 460 CD1 LEU A 33 4.377 0.673 -4.409 1.00 25.00 C ATOM 461 CD2 LEU A 33 4.232 0.953 -6.873 1.00 25.00 C ATOM 0 H LEU A 33 4.872 5.352 -5.121 1.00 25.00 H new ATOM 0 HA LEU A 33 5.245 3.132 -3.341 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.767 3.159 -5.322 1.00 25.00 H new ATOM 0 HB3 LEU A 33 5.155 3.391 -6.365 1.00 25.00 H new ATOM 0 HG LEU A 33 6.014 1.153 -5.678 1.00 25.00 H new ATOM 0 HD11 LEU A 33 4.482 -0.403 -4.551 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.911 0.974 -3.507 1.00 25.00 H new ATOM 0 HD13 LEU A 33 3.321 0.924 -4.307 1.00 25.00 H new ATOM 0 HD21 LEU A 33 4.328 -0.127 -6.986 1.00 25.00 H new ATOM 0 HD22 LEU A 33 3.177 1.219 -6.803 1.00 25.00 H new ATOM 0 HD23 LEU A 33 4.675 1.449 -7.737 1.00 25.00 H new ATOM 473 N ASP A 34 7.642 2.362 -3.787 1.00 25.00 N ATOM 474 CA ASP A 34 9.048 2.019 -3.991 1.00 25.00 C ATOM 475 C ASP A 34 9.199 0.558 -4.400 1.00 25.00 C ATOM 476 O ASP A 34 9.723 0.258 -5.467 1.00 25.00 O ATOM 477 CB ASP A 34 9.852 2.299 -2.722 1.00 25.00 C ATOM 478 CG ASP A 34 11.295 2.646 -3.021 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.518 3.579 -3.823 1.00 25.00 O ATOM 480 OD2 ASP A 34 12.202 2.010 -2.453 1.00 25.00 O ATOM 0 H ASP A 34 7.158 1.788 -3.097 1.00 25.00 H new ATOM 0 HA ASP A 34 9.435 2.641 -4.798 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.389 3.120 -2.175 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.818 1.424 -2.073 1.00 25.00 H new ATOM 485 N HIS A 35 8.728 -0.354 -3.559 1.00 25.00 N ATOM 486 CA HIS A 35 8.748 -1.782 -3.889 1.00 25.00 C ATOM 487 C HIS A 35 7.345 -2.328 -4.094 1.00 25.00 C ATOM 488 O HIS A 35 6.401 -1.864 -3.460 1.00 25.00 O ATOM 489 CB HIS A 35 9.501 -2.579 -2.827 1.00 25.00 C ATOM 490 CG HIS A 35 10.715 -1.872 -2.317 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.976 -1.285 -1.124 1.00 25.00 N flip ATOM 492 CD2 HIS A 35 11.866 -1.651 -3.079 1.00 25.00 C flip ATOM 493 CE1 HIS A 35 12.221 -0.743 -1.169 1.00 25.00 C flip ATOM 494 NE2 HIS A 35 12.736 -0.968 -2.346 1.00 25.00 N flip ATOM 0 H HIS A 35 8.328 -0.136 -2.646 1.00 25.00 H new ATOM 0 HA HIS A 35 9.281 -1.893 -4.833 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.831 -2.786 -1.993 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.797 -3.541 -3.245 1.00 25.00 H new ATOM 0 HD1 HIS A 35 10.343 -1.255 -0.325 1.00 25.00 H new ATOM 0 HD2 HIS A 35 12.021 -1.981 -4.095 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.705 -0.213 -0.362 1.00 25.00 H new ATOM 502 N GLU A 36 7.227 -3.382 -4.881 1.00 25.00 N ATOM 503 CA GLU A 36 5.991 -4.150 -4.930 1.00 25.00 C ATOM 504 C GLU A 36 6.237 -5.286 -3.948 1.00 25.00 C ATOM 505 O GLU A 36 7.375 -5.724 -3.803 1.00 25.00 O ATOM 506 CB GLU A 36 5.730 -4.692 -6.335 1.00 25.00 C ATOM 507 CG GLU A 36 5.406 -3.602 -7.355 1.00 25.00 C ATOM 508 CD GLU A 36 5.052 -4.165 -8.703 1.00 25.00 C ATOM 509 OE1 GLU A 36 5.465 -5.210 -9.110 1.00 25.00 O ATOM 510 OE2 GLU A 36 4.241 -3.414 -9.379 1.00 25.00 O ATOM 0 H GLU A 36 7.967 -3.726 -5.493 1.00 25.00 H new ATOM 0 HA GLU A 36 5.115 -3.552 -4.679 1.00 25.00 H new ATOM 0 HB2 GLU A 36 6.607 -5.245 -6.672 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.902 -5.400 -6.295 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.576 -2.999 -6.987 1.00 25.00 H new ATOM 0 HG3 GLU A 36 6.263 -2.936 -7.456 1.00 25.00 H new ATOM 517 N GLY A 37 5.203 -5.727 -3.253 1.00 25.00 N ATOM 518 CA GLY A 37 5.368 -6.739 -2.225 1.00 25.00 C ATOM 519 C GLY A 37 5.594 -6.079 -0.880 1.00 25.00 C ATOM 520 O GLY A 37 5.802 -4.871 -0.792 1.00 25.00 O ATOM 0 H GLY A 37 4.245 -5.402 -3.381 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.483 -7.375 -2.183 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.212 -7.383 -2.470 1.00 25.00 H new ATOM 524 N GLU A 38 5.518 -6.874 0.174 1.00 25.00 N ATOM 525 CA GLU A 38 5.701 -6.373 1.534 1.00 25.00 C ATOM 526 C GLU A 38 7.195 -6.228 1.825 1.00 25.00 C ATOM 527 O GLU A 38 8.022 -6.842 1.154 1.00 25.00 O ATOM 528 CB GLU A 38 5.032 -7.310 2.555 1.00 25.00 C ATOM 529 CG GLU A 38 5.025 -8.794 2.177 1.00 25.00 C ATOM 530 CD GLU A 38 4.348 -9.647 3.213 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.865 -9.221 4.219 1.00 25.00 O ATOM 532 OE2 GLU A 38 4.294 -10.892 2.897 1.00 25.00 O ATOM 0 H GLU A 38 5.330 -7.875 0.118 1.00 25.00 H new ATOM 0 HA GLU A 38 5.226 -5.396 1.622 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.540 -7.199 3.513 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.002 -6.985 2.701 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.519 -8.920 1.220 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.051 -9.137 2.042 1.00 25.00 H new ATOM 539 N CYS A 39 7.524 -5.411 2.813 1.00 25.00 N ATOM 540 CA CYS A 39 8.907 -5.125 3.178 1.00 25.00 C ATOM 541 C CYS A 39 9.033 -5.010 4.694 1.00 25.00 C ATOM 542 O CYS A 39 8.024 -4.910 5.405 1.00 25.00 O ATOM 543 CB CYS A 39 9.335 -3.805 2.533 1.00 25.00 C ATOM 544 SG CYS A 39 8.313 -2.399 3.077 1.00 25.00 S ATOM 0 H CYS A 39 6.837 -4.924 3.389 1.00 25.00 H new ATOM 0 HA CYS A 39 9.546 -5.935 2.827 1.00 25.00 H new ATOM 0 HB2 CYS A 39 10.379 -3.607 2.777 1.00 25.00 H new ATOM 0 HB3 CYS A 39 9.273 -3.897 1.449 1.00 25.00 H new ATOM 549 N LEU A 40 10.271 -5.011 5.164 1.00 25.00 N ATOM 550 CA LEU A 40 10.611 -4.865 6.573 1.00 25.00 C ATOM 551 C LEU A 40 12.018 -4.294 6.514 1.00 25.00 C ATOM 552 O LEU A 40 12.475 -3.631 7.462 1.00 25.00 O ATOM 553 CB LEU A 40 10.594 -6.232 7.279 1.00 25.00 C ATOM 554 CG LEU A 40 10.958 -6.244 8.772 1.00 25.00 C ATOM 555 CD1 LEU A 40 9.988 -5.395 9.594 1.00 25.00 C ATOM 556 CD2 LEU A 40 10.940 -7.685 9.276 1.00 25.00 C ATOM 557 OXT LEU A 40 12.624 -4.499 5.434 1.00 25.00 O ATOM 0 H LEU A 40 11.088 -5.116 4.562 1.00 25.00 H new ATOM 0 HA LEU A 40 9.915 -4.239 7.132 1.00 25.00 H new ATOM 0 HB2 LEU A 40 9.597 -6.659 7.169 1.00 25.00 H new ATOM 0 HB3 LEU A 40 11.284 -6.894 6.755 1.00 25.00 H new ATOM 0 HG LEU A 40 11.953 -5.815 8.889 1.00 25.00 H new ATOM 0 HD11 LEU A 40 10.277 -5.427 10.645 1.00 25.00 H new ATOM 0 HD12 LEU A 40 10.018 -4.364 9.241 1.00 25.00 H new ATOM 0 HD13 LEU A 40 8.977 -5.787 9.483 1.00 25.00 H new ATOM 0 HD21 LEU A 40 11.197 -7.703 10.335 1.00 25.00 H new ATOM 0 HD22 LEU A 40 9.945 -8.107 9.137 1.00 25.00 H new ATOM 0 HD23 LEU A 40 11.665 -8.275 8.716 1.00 25.00 H new TER 569 LEU A 40