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+ 177:sc= 0.191 (180deg=0.188) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -112:sc= 0.377 (180deg=0.25) USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= 0.823 (180deg=0.349) USER MOD Single : A 19 THR OG1 : rot 172:sc= 0.941 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0251 USER MOD Single : A 22 ASN : amide:sc= -0.166 K(o=-0.17,f=-2.9) USER MOD Single : A 27 ASN : amide:sc= 0.906 K(o=0.91,f=-1.1) USER MOD Single : A 35 HIS : no HE2:sc= -0.138 K(o=-0.14,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.198 5.881 -9.583 1.00 25.00 N ATOM 2 CA GLU A 1 -8.199 6.612 -10.419 1.00 25.00 C ATOM 3 C GLU A 1 -9.359 7.047 -9.544 1.00 25.00 C ATOM 4 O GLU A 1 -9.113 7.428 -8.421 1.00 25.00 O ATOM 5 CB GLU A 1 -8.677 5.730 -11.585 1.00 25.00 C ATOM 6 CG GLU A 1 -7.576 5.363 -12.586 1.00 25.00 C ATOM 7 CD GLU A 1 -8.112 4.615 -13.774 1.00 25.00 C ATOM 8 OE1 GLU A 1 -9.236 4.223 -13.857 1.00 25.00 O ATOM 9 OE2 GLU A 1 -7.244 4.441 -14.706 1.00 25.00 O ATOM 0 H1 GLU A 1 -6.425 5.537 -10.188 1.00 25.00 H new ATOM 0 H2 GLU A 1 -6.813 6.524 -8.862 1.00 25.00 H new ATOM 0 H3 GLU A 1 -7.659 5.073 -9.117 1.00 25.00 H new ATOM 0 HA GLU A 1 -7.735 7.499 -10.851 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -9.105 4.813 -11.181 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -9.476 6.249 -12.115 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -7.079 6.272 -12.926 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -6.822 4.755 -12.087 1.00 25.00 H new ATOM 18 N ALA A 2 -10.603 6.953 -10.008 1.00 25.00 N ATOM 19 CA ALA A 2 -11.746 7.265 -9.147 1.00 25.00 C ATOM 20 C ALA A 2 -11.768 6.248 -7.998 1.00 25.00 C ATOM 21 O ALA A 2 -12.017 6.585 -6.849 1.00 25.00 O ATOM 22 CB ALA A 2 -13.052 7.210 -9.953 1.00 25.00 C ATOM 0 H ALA A 2 -10.845 6.669 -10.957 1.00 25.00 H new ATOM 0 HA ALA A 2 -11.653 8.274 -8.744 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -13.893 7.444 -9.300 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -13.010 7.937 -10.764 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -13.182 6.210 -10.368 1.00 25.00 H new ATOM 28 N ALA A 3 -11.435 5.006 -8.324 1.00 25.00 N ATOM 29 CA ALA A 3 -11.248 3.981 -7.313 1.00 25.00 C ATOM 30 C ALA A 3 -9.795 4.076 -6.843 1.00 25.00 C ATOM 31 O ALA A 3 -8.868 4.085 -7.672 1.00 25.00 O ATOM 32 CB ALA A 3 -11.541 2.593 -7.903 1.00 25.00 C ATOM 0 H ALA A 3 -11.289 4.687 -9.282 1.00 25.00 H new ATOM 0 HA ALA A 3 -11.930 4.128 -6.476 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -11.397 1.833 -7.135 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -12.571 2.559 -8.259 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -10.863 2.401 -8.735 1.00 25.00 H new ATOM 38 N VAL A 4 -9.602 4.158 -5.531 1.00 25.00 N ATOM 39 CA VAL A 4 -8.256 4.240 -4.944 1.00 25.00 C ATOM 40 C VAL A 4 -7.999 3.175 -3.880 1.00 25.00 C ATOM 41 O VAL A 4 -6.855 2.943 -3.503 1.00 25.00 O ATOM 42 CB VAL A 4 -7.994 5.645 -4.298 1.00 25.00 C ATOM 43 CG1 VAL A 4 -8.042 6.742 -5.362 1.00 25.00 C ATOM 44 CG2 VAL A 4 -9.019 5.956 -3.186 1.00 25.00 C ATOM 0 H VAL A 4 -10.358 4.170 -4.847 1.00 25.00 H new ATOM 0 HA VAL A 4 -7.574 4.072 -5.778 1.00 25.00 H new ATOM 0 HB VAL A 4 -7.000 5.618 -3.851 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -7.858 7.710 -4.895 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -7.278 6.551 -6.116 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -9.024 6.748 -5.834 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -8.808 6.937 -2.760 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -10.025 5.952 -3.607 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -8.949 5.199 -2.405 1.00 25.00 H new ATOM 54 N CYS A 5 -9.045 2.533 -3.380 1.00 25.00 N ATOM 55 CA CYS A 5 -8.870 1.543 -2.322 1.00 25.00 C ATOM 56 C CYS A 5 -9.203 0.139 -2.815 1.00 25.00 C ATOM 57 O CYS A 5 -10.251 -0.070 -3.417 1.00 25.00 O ATOM 58 CB CYS A 5 -9.839 1.926 -1.190 1.00 25.00 C ATOM 59 SG CYS A 5 -9.738 0.925 0.326 1.00 25.00 S ATOM 0 H CYS A 5 -10.009 2.674 -3.682 1.00 25.00 H new ATOM 0 HA CYS A 5 -7.833 1.536 -1.987 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -9.662 2.968 -0.925 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -10.857 1.864 -1.575 1.00 25.00 H new ATOM 64 N THR A 6 -8.381 -0.839 -2.454 1.00 25.00 N ATOM 65 CA THR A 6 -8.735 -2.234 -2.565 1.00 25.00 C ATOM 66 C THR A 6 -9.260 -2.698 -1.205 1.00 25.00 C ATOM 67 O THR A 6 -8.760 -2.232 -0.181 1.00 25.00 O ATOM 68 CB THR A 6 -7.475 -3.050 -2.917 1.00 25.00 C ATOM 69 OG1 THR A 6 -6.441 -2.794 -1.959 1.00 25.00 O ATOM 70 CG2 THR A 6 -6.944 -2.684 -4.292 1.00 25.00 C ATOM 0 H THR A 6 -7.448 -0.678 -2.075 1.00 25.00 H new ATOM 0 HA THR A 6 -9.490 -2.374 -3.339 1.00 25.00 H new ATOM 0 HB THR A 6 -7.757 -4.103 -2.908 1.00 25.00 H new ATOM 0 HG1 THR A 6 -5.645 -3.317 -2.189 1.00 25.00 H new ATOM 0 HG21 THR A 6 -6.056 -3.277 -4.509 1.00 25.00 H new ATOM 0 HG22 THR A 6 -7.708 -2.887 -5.043 1.00 25.00 H new ATOM 0 HG23 THR A 6 -6.687 -1.625 -4.313 1.00 25.00 H new ATOM 78 N THR A 7 -10.071 -3.747 -1.171 1.00 25.00 N ATOM 79 CA THR A 7 -10.315 -4.466 0.092 1.00 25.00 C ATOM 80 C THR A 7 -9.517 -5.751 0.093 1.00 25.00 C ATOM 81 O THR A 7 -9.489 -6.534 1.028 1.00 25.00 O ATOM 82 CB THR A 7 -11.809 -4.775 0.279 1.00 25.00 C ATOM 83 OG1 THR A 7 -12.286 -5.458 -0.883 1.00 25.00 O ATOM 84 CG2 THR A 7 -12.614 -3.494 0.437 1.00 25.00 C ATOM 0 H THR A 7 -10.566 -4.120 -1.981 1.00 25.00 H new ATOM 0 HA THR A 7 -10.001 -3.831 0.921 1.00 25.00 H new ATOM 0 HB THR A 7 -11.927 -5.385 1.175 1.00 25.00 H new ATOM 0 HG1 THR A 7 -13.238 -5.662 -0.775 1.00 25.00 H new ATOM 0 HG21 THR A 7 -13.668 -3.740 0.568 1.00 25.00 H new ATOM 0 HG22 THR A 7 -12.258 -2.946 1.310 1.00 25.00 H new ATOM 0 HG23 THR A 7 -12.493 -2.876 -0.453 1.00 25.00 H new ATOM 92 N GLU A 8 -8.842 -5.884 -1.016 1.00 25.00 N ATOM 93 CA GLU A 8 -7.929 -6.974 -1.323 1.00 25.00 C ATOM 94 C GLU A 8 -6.612 -6.821 -0.587 1.00 25.00 C ATOM 95 O GLU A 8 -6.000 -5.743 -0.641 1.00 25.00 O ATOM 96 CB GLU A 8 -7.695 -7.061 -2.829 1.00 25.00 C ATOM 97 CG GLU A 8 -7.663 -8.488 -3.377 1.00 25.00 C ATOM 98 CD GLU A 8 -6.526 -9.289 -2.822 1.00 25.00 C ATOM 99 OE1 GLU A 8 -5.398 -9.009 -3.365 1.00 25.00 O ATOM 100 OE2 GLU A 8 -6.640 -10.062 -1.914 1.00 25.00 O ATOM 0 H GLU A 8 -8.911 -5.206 -1.775 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.390 -7.902 -0.984 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -8.481 -6.505 -3.340 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -6.751 -6.571 -3.068 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -8.603 -8.986 -3.141 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -7.584 -8.455 -4.464 1.00 25.00 H new ATOM 107 N TRP A 9 -6.187 -7.890 0.075 1.00 25.00 N ATOM 108 CA TRP A 9 -4.848 -7.969 0.680 1.00 25.00 C ATOM 109 C TRP A 9 -3.848 -7.772 -0.453 1.00 25.00 C ATOM 110 O TRP A 9 -3.703 -8.617 -1.332 1.00 25.00 O ATOM 111 CB TRP A 9 -4.620 -9.340 1.333 1.00 25.00 C ATOM 112 CG TRP A 9 -3.153 -9.651 1.619 1.00 25.00 C ATOM 113 CD1 TRP A 9 -2.338 -10.499 0.927 1.00 25.00 C ATOM 114 CD2 TRP A 9 -2.317 -9.105 2.664 1.00 25.00 C ATOM 115 NE1 TRP A 9 -1.090 -10.553 1.461 1.00 25.00 N ATOM 116 CE2 TRP A 9 -1.026 -9.702 2.524 1.00 25.00 C ATOM 117 CE3 TRP A 9 -2.519 -8.161 3.688 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.054 -9.370 3.363 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -1.432 -7.831 4.539 1.00 25.00 C ATOM 120 CH2 TRP A 9 -0.155 -8.442 4.363 1.00 25.00 C ATOM 0 H TRP A 9 -6.753 -8.728 0.212 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.736 -7.213 1.457 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -5.180 -9.384 2.267 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -5.025 -10.114 0.681 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -2.648 -11.060 0.058 1.00 25.00 H new ATOM 0 HE1 TRP A 9 -0.325 -11.136 1.122 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -3.484 -7.696 3.824 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.022 -9.830 3.228 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -1.573 -7.109 5.329 1.00 25.00 H new ATOM 0 HH2 TRP A 9 0.659 -8.175 5.021 1.00 25.00 H new ATOM 131 N ASP A 10 -3.253 -6.597 -0.488 1.00 25.00 N ATOM 132 CA ASP A 10 -2.369 -6.215 -1.574 1.00 25.00 C ATOM 133 C ASP A 10 -1.144 -5.527 -1.000 1.00 25.00 C ATOM 134 O ASP A 10 -1.044 -4.294 -1.045 1.00 25.00 O ATOM 135 CB ASP A 10 -3.110 -5.289 -2.543 1.00 25.00 C ATOM 136 CG ASP A 10 -2.329 -5.023 -3.798 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.261 -5.487 -4.041 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.945 -4.242 -4.619 1.00 25.00 O ATOM 0 H ASP A 10 -3.367 -5.882 0.231 1.00 25.00 H new ATOM 0 HA ASP A 10 -2.051 -7.101 -2.124 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -4.070 -5.735 -2.804 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.323 -4.343 -2.045 1.00 25.00 H new ATOM 143 N PRO A 11 -0.232 -6.302 -0.382 1.00 25.00 N ATOM 144 CA PRO A 11 0.903 -5.636 0.247 1.00 25.00 C ATOM 145 C PRO A 11 1.780 -4.922 -0.748 1.00 25.00 C ATOM 146 O PRO A 11 2.097 -5.440 -1.818 1.00 25.00 O ATOM 147 CB PRO A 11 1.643 -6.778 0.937 1.00 25.00 C ATOM 148 CG PRO A 11 1.232 -8.006 0.202 1.00 25.00 C ATOM 149 CD PRO A 11 -0.196 -7.752 -0.155 1.00 25.00 C ATOM 0 HA PRO A 11 0.592 -4.850 0.935 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.722 -6.633 0.891 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.375 -6.841 1.992 1.00 25.00 H new ATOM 0 HG2 PRO A 11 1.844 -8.163 -0.686 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.336 -8.896 0.822 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.493 -8.306 -1.045 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.871 -8.051 0.647 1.00 25.00 H new ATOM 157 N VAL A 12 2.138 -3.704 -0.392 1.00 25.00 N ATOM 158 CA VAL A 12 2.962 -2.849 -1.226 1.00 25.00 C ATOM 159 C VAL A 12 3.873 -2.095 -0.279 1.00 25.00 C ATOM 160 O VAL A 12 3.610 -2.025 0.926 1.00 25.00 O ATOM 161 CB VAL A 12 2.100 -1.851 -2.061 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.337 -2.590 -3.176 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.103 -1.110 -1.170 1.00 25.00 C ATOM 0 H VAL A 12 1.863 -3.276 0.492 1.00 25.00 H new ATOM 0 HA VAL A 12 3.524 -3.443 -1.947 1.00 25.00 H new ATOM 0 HB VAL A 12 2.779 -1.127 -2.510 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.743 -1.875 -3.745 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.048 -3.081 -3.840 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.679 -3.337 -2.733 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.515 -0.421 -1.777 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.439 -1.829 -0.691 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.643 -0.551 -0.406 1.00 25.00 H new ATOM 173 N CYS A 13 4.944 -1.539 -0.811 1.00 25.00 N ATOM 174 CA CYS A 13 5.928 -0.837 -0.008 1.00 25.00 C ATOM 175 C CYS A 13 6.082 0.575 -0.545 1.00 25.00 C ATOM 176 O CYS A 13 6.356 0.772 -1.731 1.00 25.00 O ATOM 177 CB CYS A 13 7.244 -1.593 -0.084 1.00 25.00 C ATOM 178 SG CYS A 13 8.583 -0.915 0.936 1.00 25.00 S ATOM 0 H CYS A 13 5.157 -1.560 -1.808 1.00 25.00 H new ATOM 0 HA CYS A 13 5.613 -0.781 1.034 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.069 -2.627 0.215 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.574 -1.613 -1.123 1.00 25.00 H new ATOM 183 N GLY A 14 5.867 1.554 0.320 1.00 25.00 N ATOM 184 CA GLY A 14 5.945 2.944 -0.088 1.00 25.00 C ATOM 185 C GLY A 14 7.371 3.441 -0.157 1.00 25.00 C ATOM 186 O GLY A 14 8.268 2.840 0.425 1.00 25.00 O ATOM 0 H GLY A 14 5.638 1.411 1.304 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.474 3.061 -1.064 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.382 3.559 0.614 1.00 25.00 H new ATOM 190 N LYS A 15 7.574 4.579 -0.811 1.00 25.00 N ATOM 191 CA LYS A 15 8.907 5.189 -0.944 1.00 25.00 C ATOM 192 C LYS A 15 9.516 5.593 0.393 1.00 25.00 C ATOM 193 O LYS A 15 10.719 5.732 0.511 1.00 25.00 O ATOM 194 CB LYS A 15 8.846 6.401 -1.883 1.00 25.00 C ATOM 195 CG LYS A 15 8.470 6.007 -3.304 1.00 25.00 C ATOM 196 CD LYS A 15 8.626 7.137 -4.302 1.00 25.00 C ATOM 197 CE LYS A 15 8.203 6.669 -5.702 1.00 25.00 C ATOM 198 NZ LYS A 15 9.083 5.564 -6.239 1.00 25.00 N ATOM 0 H LYS A 15 6.829 5.108 -1.264 1.00 25.00 H new ATOM 0 HA LYS A 15 9.558 4.425 -1.369 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.119 7.118 -1.502 1.00 25.00 H new ATOM 0 HB3 LYS A 15 9.814 6.902 -1.890 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.091 5.167 -3.617 1.00 25.00 H new ATOM 0 HG3 LYS A 15 7.436 5.661 -3.316 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.018 7.989 -3.996 1.00 25.00 H new ATOM 0 HD3 LYS A 15 9.662 7.475 -4.321 1.00 25.00 H new ATOM 0 HE2 LYS A 15 7.171 6.321 -5.668 1.00 25.00 H new ATOM 0 HE3 LYS A 15 8.231 7.516 -6.388 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 9.636 5.921 -7.044 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 9.729 5.240 -5.491 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 8.490 4.769 -6.552 1.00 25.00 H new ATOM 212 N ASP A 16 8.687 5.694 1.421 1.00 25.00 N ATOM 213 CA ASP A 16 9.174 5.986 2.773 1.00 25.00 C ATOM 214 C ASP A 16 9.740 4.724 3.443 1.00 25.00 C ATOM 215 O ASP A 16 10.089 4.745 4.625 1.00 25.00 O ATOM 216 CB ASP A 16 8.056 6.580 3.646 1.00 25.00 C ATOM 217 CG ASP A 16 7.640 7.957 3.200 1.00 25.00 C ATOM 218 OD1 ASP A 16 8.016 8.469 2.186 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.804 8.530 4.006 1.00 25.00 O ATOM 0 H ASP A 16 7.676 5.580 1.352 1.00 25.00 H new ATOM 0 HA ASP A 16 9.974 6.720 2.678 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.191 5.918 3.621 1.00 25.00 H new ATOM 0 HB3 ASP A 16 8.394 6.624 4.681 1.00 25.00 H new ATOM 224 N GLY A 17 9.820 3.621 2.708 1.00 25.00 N ATOM 225 CA GLY A 17 10.426 2.413 3.246 1.00 25.00 C ATOM 226 C GLY A 17 9.495 1.599 4.118 1.00 25.00 C ATOM 227 O GLY A 17 9.959 0.844 4.964 1.00 25.00 O ATOM 0 H GLY A 17 9.477 3.539 1.751 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.771 1.792 2.420 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.306 2.687 3.827 1.00 25.00 H new ATOM 231 N LYS A 18 8.193 1.844 4.023 1.00 25.00 N ATOM 232 CA LYS A 18 7.225 1.205 4.925 1.00 25.00 C ATOM 233 C LYS A 18 6.187 0.393 4.169 1.00 25.00 C ATOM 234 O LYS A 18 5.700 0.809 3.116 1.00 25.00 O ATOM 235 CB LYS A 18 6.539 2.262 5.807 1.00 25.00 C ATOM 236 CG LYS A 18 7.519 3.128 6.627 1.00 25.00 C ATOM 237 CD LYS A 18 8.291 2.316 7.691 1.00 25.00 C ATOM 238 CE LYS A 18 9.582 3.018 8.120 1.00 25.00 C ATOM 239 NZ LYS A 18 10.618 2.995 7.019 1.00 25.00 N ATOM 0 H LYS A 18 7.779 2.475 3.337 1.00 25.00 H new ATOM 0 HA LYS A 18 7.779 0.513 5.559 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.937 2.914 5.174 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.854 1.761 6.491 1.00 25.00 H new ATOM 0 HG2 LYS A 18 8.231 3.601 5.951 1.00 25.00 H new ATOM 0 HG3 LYS A 18 6.966 3.928 7.118 1.00 25.00 H new ATOM 0 HD2 LYS A 18 7.655 2.162 8.563 1.00 25.00 H new ATOM 0 HD3 LYS A 18 8.529 1.330 7.293 1.00 25.00 H new ATOM 0 HE2 LYS A 18 9.363 4.050 8.393 1.00 25.00 H new ATOM 0 HE3 LYS A 18 9.984 2.532 9.009 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 11.567 3.091 7.433 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 10.555 2.095 6.502 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 10.445 3.784 6.363 1.00 25.00 H new ATOM 253 N THR A 19 5.884 -0.772 4.715 1.00 25.00 N ATOM 254 CA THR A 19 4.924 -1.703 4.133 1.00 25.00 C ATOM 255 C THR A 19 3.499 -1.336 4.516 1.00 25.00 C ATOM 256 O THR A 19 3.211 -1.094 5.686 1.00 25.00 O ATOM 257 CB THR A 19 5.194 -3.126 4.667 1.00 25.00 C ATOM 258 OG1 THR A 19 6.561 -3.455 4.425 1.00 25.00 O ATOM 259 CG2 THR A 19 4.322 -4.162 3.982 1.00 25.00 C ATOM 0 H THR A 19 6.301 -1.105 5.585 1.00 25.00 H new ATOM 0 HA THR A 19 5.037 -1.657 3.050 1.00 25.00 H new ATOM 0 HB THR A 19 4.964 -3.135 5.732 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.778 -4.300 4.872 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.544 -5.149 4.387 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.272 -3.926 4.156 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.523 -4.156 2.911 1.00 25.00 H new ATOM 267 N TYR A 20 2.608 -1.338 3.539 1.00 25.00 N ATOM 268 CA TYR A 20 1.185 -1.139 3.782 1.00 25.00 C ATOM 269 C TYR A 20 0.478 -2.430 3.406 1.00 25.00 C ATOM 270 O TYR A 20 0.848 -3.072 2.427 1.00 25.00 O ATOM 271 CB TYR A 20 0.680 0.049 2.974 1.00 25.00 C ATOM 272 CG TYR A 20 1.234 1.350 3.506 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.481 1.844 3.066 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.532 2.084 4.482 1.00 25.00 C ATOM 275 CE1 TYR A 20 3.017 3.046 3.597 1.00 25.00 C ATOM 276 CE2 TYR A 20 1.065 3.280 5.016 1.00 25.00 C ATOM 277 CZ TYR A 20 2.300 3.748 4.575 1.00 25.00 C ATOM 278 OH TYR A 20 2.811 4.900 5.114 1.00 25.00 O ATOM 0 H TYR A 20 2.847 -1.477 2.557 1.00 25.00 H new ATOM 0 HA TYR A 20 0.986 -0.910 4.829 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.967 -0.071 1.929 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.409 0.076 3.004 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.035 1.300 2.315 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.427 1.728 4.828 1.00 25.00 H new ATOM 0 HE1 TYR A 20 3.970 3.417 3.250 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.515 3.830 5.765 1.00 25.00 H new ATOM 0 HH TYR A 20 2.183 5.258 5.776 1.00 25.00 H new ATOM 288 N SER A 21 -0.487 -2.837 4.220 1.00 25.00 N ATOM 289 CA SER A 21 -1.168 -4.122 4.043 1.00 25.00 C ATOM 290 C SER A 21 -1.922 -4.206 2.726 1.00 25.00 C ATOM 291 O SER A 21 -1.769 -5.161 1.978 1.00 25.00 O ATOM 292 CB SER A 21 -2.142 -4.328 5.198 1.00 25.00 C ATOM 293 OG SER A 21 -2.722 -3.086 5.567 1.00 25.00 O ATOM 0 H SER A 21 -0.821 -2.294 5.016 1.00 25.00 H new ATOM 0 HA SER A 21 -0.407 -4.902 4.030 1.00 25.00 H new ATOM 0 HB2 SER A 21 -2.922 -5.031 4.907 1.00 25.00 H new ATOM 0 HB3 SER A 21 -1.622 -4.764 6.051 1.00 25.00 H new ATOM 0 HG SER A 21 -3.348 -3.225 6.308 1.00 25.00 H new ATOM 299 N ASN A 22 -2.768 -3.225 2.456 1.00 25.00 N ATOM 300 CA ASN A 22 -3.409 -3.119 1.151 1.00 25.00 C ATOM 301 C ASN A 22 -2.800 -1.944 0.414 1.00 25.00 C ATOM 302 O ASN A 22 -2.231 -1.036 1.023 1.00 25.00 O ATOM 303 CB ASN A 22 -4.927 -2.929 1.229 1.00 25.00 C ATOM 304 CG ASN A 22 -5.636 -4.025 2.006 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.040 -4.989 2.444 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.921 -3.874 2.164 1.00 25.00 N ATOM 0 H ASN A 22 -3.027 -2.493 3.118 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.239 -4.060 0.628 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.141 -1.967 1.695 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.333 -2.891 0.218 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.459 -4.578 2.669 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.389 -3.052 1.783 1.00 25.00 H new ATOM 313 N LEU A 23 -3.104 -1.877 -0.869 1.00 25.00 N ATOM 314 CA LEU A 23 -2.757 -0.729 -1.708 1.00 25.00 C ATOM 315 C LEU A 23 -3.597 0.457 -1.255 1.00 25.00 C ATOM 316 O LEU A 23 -3.196 1.609 -1.355 1.00 25.00 O ATOM 317 CB LEU A 23 -3.048 -1.064 -3.176 1.00 25.00 C ATOM 318 CG LEU A 23 -2.821 0.051 -4.213 1.00 25.00 C ATOM 319 CD1 LEU A 23 -1.378 0.549 -4.225 1.00 25.00 C ATOM 320 CD2 LEU A 23 -3.199 -0.470 -5.597 1.00 25.00 C ATOM 0 H LEU A 23 -3.600 -2.616 -1.367 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.698 -0.487 -1.615 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.429 -1.917 -3.456 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -4.087 -1.386 -3.249 1.00 25.00 H new ATOM 0 HG LEU A 23 -3.451 0.897 -3.937 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -1.270 1.334 -4.973 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -1.122 0.946 -3.243 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.710 -0.277 -4.468 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -3.041 0.315 -6.337 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.578 -1.332 -5.843 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -4.248 -0.766 -5.600 1.00 25.00 H new ATOM 332 N CYS A 24 -4.746 0.142 -0.677 1.00 25.00 N ATOM 333 CA CYS A 24 -5.623 1.146 -0.100 1.00 25.00 C ATOM 334 C CYS A 24 -4.888 1.998 0.923 1.00 25.00 C ATOM 335 O CYS A 24 -4.901 3.215 0.850 1.00 25.00 O ATOM 336 CB CYS A 24 -6.791 0.450 0.595 1.00 25.00 C ATOM 337 SG CYS A 24 -8.054 1.589 1.225 1.00 25.00 S ATOM 0 H CYS A 24 -5.095 -0.813 -0.595 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.977 1.791 -0.904 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.257 -0.243 -0.105 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.406 -0.145 1.423 1.00 25.00 H new ATOM 342 N TRP A 25 -4.241 1.352 1.878 1.00 25.00 N ATOM 343 CA TRP A 25 -3.592 2.071 2.964 1.00 25.00 C ATOM 344 C TRP A 25 -2.375 2.850 2.487 1.00 25.00 C ATOM 345 O TRP A 25 -2.060 3.892 3.035 1.00 25.00 O ATOM 346 CB TRP A 25 -3.227 1.091 4.075 1.00 25.00 C ATOM 347 CG TRP A 25 -4.439 0.357 4.573 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.692 -0.972 4.487 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.587 0.919 5.244 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.898 -1.295 5.034 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.487 -0.156 5.508 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.949 2.221 5.647 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.726 0.036 6.152 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.198 2.421 6.292 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.072 1.321 6.536 1.00 25.00 C ATOM 0 H TRP A 25 -4.151 0.337 1.925 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.292 2.809 3.356 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.492 0.376 3.705 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.761 1.630 4.900 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.019 -1.688 4.039 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.296 -2.233 5.082 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.286 3.054 5.468 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.388 -0.796 6.341 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -7.488 3.414 6.600 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.018 1.492 7.028 1.00 25.00 H new ATOM 366 N LEU A 26 -1.745 2.383 1.419 1.00 25.00 N ATOM 367 CA LEU A 26 -0.628 3.105 0.809 1.00 25.00 C ATOM 368 C LEU A 26 -1.146 4.422 0.229 1.00 25.00 C ATOM 369 O LEU A 26 -0.596 5.495 0.492 1.00 25.00 O ATOM 370 CB LEU A 26 -0.002 2.223 -0.290 1.00 25.00 C ATOM 371 CG LEU A 26 1.202 2.695 -1.132 1.00 25.00 C ATOM 372 CD1 LEU A 26 0.792 3.629 -2.262 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.263 3.335 -0.283 1.00 25.00 C ATOM 0 H LEU A 26 -1.985 1.508 0.954 1.00 25.00 H new ATOM 0 HA LEU A 26 0.138 3.330 1.552 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.296 1.290 0.188 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.800 1.981 -0.992 1.00 25.00 H new ATOM 0 HG LEU A 26 1.622 1.796 -1.583 1.00 25.00 H new ATOM 0 HD11 LEU A 26 1.676 3.931 -2.823 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.099 3.113 -2.927 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.307 4.512 -1.846 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.092 3.653 -0.915 1.00 25.00 H new ATOM 0 HD22 LEU A 26 1.845 4.201 0.230 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.623 2.616 0.453 1.00 25.00 H new ATOM 385 N ASN A 27 -2.223 4.333 -0.539 1.00 25.00 N ATOM 386 CA ASN A 27 -2.794 5.507 -1.192 1.00 25.00 C ATOM 387 C ASN A 27 -3.371 6.485 -0.176 1.00 25.00 C ATOM 388 O ASN A 27 -3.191 7.686 -0.308 1.00 25.00 O ATOM 389 CB ASN A 27 -3.884 5.086 -2.185 1.00 25.00 C ATOM 390 CG ASN A 27 -3.321 4.396 -3.406 1.00 25.00 C ATOM 391 OD1 ASN A 27 -2.197 4.634 -3.807 1.00 25.00 O ATOM 392 ND2 ASN A 27 -4.101 3.547 -4.006 1.00 25.00 N ATOM 0 H ASN A 27 -2.720 3.462 -0.726 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.990 6.010 -1.729 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -4.587 4.418 -1.686 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.447 5.966 -2.496 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -3.776 3.057 -4.840 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -5.038 3.371 -3.643 1.00 25.00 H new ATOM 399 N GLU A 28 -4.041 5.978 0.852 1.00 25.00 N ATOM 400 CA GLU A 28 -4.614 6.849 1.882 1.00 25.00 C ATOM 401 C GLU A 28 -3.525 7.546 2.702 1.00 25.00 C ATOM 402 O GLU A 28 -3.742 8.634 3.214 1.00 25.00 O ATOM 403 CB GLU A 28 -5.526 6.061 2.834 1.00 25.00 C ATOM 404 CG GLU A 28 -6.824 5.538 2.194 1.00 25.00 C ATOM 405 CD GLU A 28 -7.629 6.621 1.530 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.890 7.628 2.303 1.00 25.00 O ATOM 407 OE2 GLU A 28 -8.009 6.552 0.393 1.00 25.00 O ATOM 0 H GLU A 28 -4.202 4.981 0.998 1.00 25.00 H new ATOM 0 HA GLU A 28 -5.202 7.603 1.359 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.967 5.215 3.233 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.785 6.699 3.679 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.577 4.773 1.458 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -7.433 5.058 2.960 1.00 25.00 H new ATOM 414 N ALA A 29 -2.358 6.922 2.815 1.00 25.00 N ATOM 415 CA ALA A 29 -1.239 7.519 3.543 1.00 25.00 C ATOM 416 C ALA A 29 -0.504 8.556 2.677 1.00 25.00 C ATOM 417 O ALA A 29 0.305 9.330 3.180 1.00 25.00 O ATOM 418 CB ALA A 29 -0.278 6.426 4.002 1.00 25.00 C ATOM 0 H ALA A 29 -2.160 6.005 2.414 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.633 8.037 4.417 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.554 6.877 4.544 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.804 5.731 4.657 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.103 5.889 3.134 1.00 25.00 H new ATOM 424 N GLY A 30 -0.795 8.566 1.382 1.00 25.00 N ATOM 425 CA GLY A 30 -0.230 9.568 0.487 1.00 25.00 C ATOM 426 C GLY A 30 1.221 9.338 0.112 1.00 25.00 C ATOM 427 O GLY A 30 1.908 10.259 -0.326 1.00 25.00 O ATOM 0 H GLY A 30 -1.416 7.895 0.930 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.826 9.598 -0.425 1.00 25.00 H new ATOM 0 HA3 GLY A 30 -0.318 10.547 0.958 1.00 25.00 H new ATOM 431 N VAL A 31 1.704 8.117 0.276 1.00 25.00 N ATOM 432 CA VAL A 31 3.079 7.796 -0.066 1.00 25.00 C ATOM 433 C VAL A 31 3.084 7.279 -1.484 1.00 25.00 C ATOM 434 O VAL A 31 2.186 6.556 -1.892 1.00 25.00 O ATOM 435 CB VAL A 31 3.681 6.683 0.838 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.185 6.896 1.018 1.00 25.00 C ATOM 437 CG2 VAL A 31 2.990 6.641 2.196 1.00 25.00 C ATOM 0 H VAL A 31 1.165 7.333 0.643 1.00 25.00 H new ATOM 0 HA VAL A 31 3.678 8.697 0.066 1.00 25.00 H new ATOM 0 HB VAL A 31 3.516 5.726 0.344 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.591 6.109 1.653 1.00 25.00 H new ATOM 0 HG12 VAL A 31 5.676 6.866 0.045 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.362 7.865 1.484 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.433 5.853 2.805 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.115 7.601 2.697 1.00 25.00 H new ATOM 0 HG23 VAL A 31 1.928 6.439 2.058 1.00 25.00 H new ATOM 447 N GLY A 32 4.126 7.602 -2.223 1.00 25.00 N ATOM 448 CA GLY A 32 4.278 7.032 -3.544 1.00 25.00 C ATOM 449 C GLY A 32 4.616 5.568 -3.361 1.00 25.00 C ATOM 450 O GLY A 32 5.266 5.203 -2.377 1.00 25.00 O ATOM 0 H GLY A 32 4.866 8.243 -1.938 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.360 7.146 -4.121 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.067 7.543 -4.096 1.00 25.00 H new ATOM 454 N LEU A 33 4.200 4.728 -4.292 1.00 25.00 N ATOM 455 CA LEU A 33 4.533 3.308 -4.247 1.00 25.00 C ATOM 456 C LEU A 33 5.964 3.157 -4.744 1.00 25.00 C ATOM 457 O LEU A 33 6.359 3.833 -5.696 1.00 25.00 O ATOM 458 CB LEU A 33 3.567 2.522 -5.147 1.00 25.00 C ATOM 459 CG LEU A 33 3.727 0.989 -5.161 1.00 25.00 C ATOM 460 CD1 LEU A 33 2.354 0.345 -5.250 1.00 25.00 C ATOM 461 CD2 LEU A 33 4.583 0.511 -6.341 1.00 25.00 C ATOM 0 H LEU A 33 3.629 5.002 -5.092 1.00 25.00 H new ATOM 0 HA LEU A 33 4.444 2.918 -3.233 1.00 25.00 H new ATOM 0 HB2 LEU A 33 2.548 2.755 -4.838 1.00 25.00 H new ATOM 0 HB3 LEU A 33 3.681 2.885 -6.168 1.00 25.00 H new ATOM 0 HG LEU A 33 4.233 0.698 -4.240 1.00 25.00 H new ATOM 0 HD11 LEU A 33 2.461 -0.740 -5.260 1.00 25.00 H new ATOM 0 HD12 LEU A 33 1.756 0.643 -4.389 1.00 25.00 H new ATOM 0 HD13 LEU A 33 1.859 0.669 -6.165 1.00 25.00 H new ATOM 0 HD21 LEU A 33 4.669 -0.575 -6.311 1.00 25.00 H new ATOM 0 HD22 LEU A 33 4.113 0.812 -7.277 1.00 25.00 H new ATOM 0 HD23 LEU A 33 5.576 0.956 -6.274 1.00 25.00 H new ATOM 473 N ASP A 34 6.733 2.272 -4.126 1.00 25.00 N ATOM 474 CA ASP A 34 8.074 1.969 -4.612 1.00 25.00 C ATOM 475 C ASP A 34 8.154 0.515 -5.054 1.00 25.00 C ATOM 476 O ASP A 34 8.458 0.229 -6.206 1.00 25.00 O ATOM 477 CB ASP A 34 9.121 2.234 -3.520 1.00 25.00 C ATOM 478 CG ASP A 34 10.472 2.600 -4.101 1.00 25.00 C ATOM 479 OD1 ASP A 34 10.516 3.539 -4.929 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.480 1.970 -3.736 1.00 25.00 O ATOM 0 H ASP A 34 6.455 1.754 -3.293 1.00 25.00 H new ATOM 0 HA ASP A 34 8.283 2.618 -5.463 1.00 25.00 H new ATOM 0 HB2 ASP A 34 8.774 3.041 -2.874 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.224 1.347 -2.895 1.00 25.00 H new ATOM 485 N HIS A 35 7.862 -0.406 -4.145 1.00 25.00 N ATOM 486 CA HIS A 35 7.828 -1.833 -4.479 1.00 25.00 C ATOM 487 C HIS A 35 6.406 -2.353 -4.400 1.00 25.00 C ATOM 488 O HIS A 35 5.596 -1.836 -3.627 1.00 25.00 O ATOM 489 CB HIS A 35 8.740 -2.644 -3.550 1.00 25.00 C ATOM 490 CG HIS A 35 10.077 -2.011 -3.315 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.825 -2.194 -2.148 1.00 25.00 N ATOM 492 CD2 HIS A 35 10.824 -1.162 -4.070 1.00 25.00 C ATOM 493 CE1 HIS A 35 11.931 -1.464 -2.231 1.00 25.00 C ATOM 494 NE2 HIS A 35 11.944 -0.838 -3.376 1.00 25.00 N ATOM 0 H HIS A 35 7.645 -0.196 -3.171 1.00 25.00 H new ATOM 0 HA HIS A 35 8.196 -1.950 -5.498 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.239 -2.780 -2.592 1.00 25.00 H new ATOM 0 HB3 HIS A 35 8.888 -3.636 -3.976 1.00 25.00 H new ATOM 0 HD1 HIS A 35 10.564 -2.790 -1.362 1.00 25.00 H new ATOM 0 HD2 HIS A 35 10.569 -0.805 -5.057 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.697 -1.399 -1.473 1.00 25.00 H new ATOM 502 N GLU A 36 6.144 -3.450 -5.085 1.00 25.00 N ATOM 503 CA GLU A 36 4.935 -4.225 -4.846 1.00 25.00 C ATOM 504 C GLU A 36 5.435 -5.361 -3.968 1.00 25.00 C ATOM 505 O GLU A 36 6.599 -5.743 -4.077 1.00 25.00 O ATOM 506 CB GLU A 36 4.332 -4.745 -6.151 1.00 25.00 C ATOM 507 CG GLU A 36 3.739 -3.638 -7.017 1.00 25.00 C ATOM 508 CD GLU A 36 3.098 -4.168 -8.268 1.00 25.00 C ATOM 509 OE1 GLU A 36 2.105 -4.954 -8.048 1.00 25.00 O ATOM 510 OE2 GLU A 36 3.460 -3.887 -9.369 1.00 25.00 O ATOM 0 H GLU A 36 6.751 -3.827 -5.813 1.00 25.00 H new ATOM 0 HA GLU A 36 4.135 -3.645 -4.386 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.102 -5.268 -6.717 1.00 25.00 H new ATOM 0 HB3 GLU A 36 3.555 -5.474 -5.921 1.00 25.00 H new ATOM 0 HG2 GLU A 36 2.998 -3.086 -6.439 1.00 25.00 H new ATOM 0 HG3 GLU A 36 4.524 -2.931 -7.286 1.00 25.00 H new ATOM 517 N GLY A 37 4.599 -5.848 -3.069 1.00 25.00 N ATOM 518 CA GLY A 37 5.033 -6.833 -2.096 1.00 25.00 C ATOM 519 C GLY A 37 5.511 -6.134 -0.838 1.00 25.00 C ATOM 520 O GLY A 37 5.650 -4.908 -0.804 1.00 25.00 O ATOM 0 H GLY A 37 3.618 -5.578 -2.993 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.212 -7.509 -1.858 1.00 25.00 H new ATOM 0 HA3 GLY A 37 5.836 -7.441 -2.513 1.00 25.00 H new ATOM 524 N GLU A 38 5.724 -6.905 0.215 1.00 25.00 N ATOM 525 CA GLU A 38 6.157 -6.353 1.498 1.00 25.00 C ATOM 526 C GLU A 38 7.620 -5.891 1.488 1.00 25.00 C ATOM 527 O GLU A 38 8.429 -6.346 0.684 1.00 25.00 O ATOM 528 CB GLU A 38 5.994 -7.413 2.597 1.00 25.00 C ATOM 529 CG GLU A 38 4.557 -7.885 2.792 1.00 25.00 C ATOM 530 CD GLU A 38 4.417 -8.849 3.932 1.00 25.00 C ATOM 531 OE1 GLU A 38 4.923 -9.927 3.956 1.00 25.00 O ATOM 532 OE2 GLU A 38 3.678 -8.410 4.889 1.00 25.00 O ATOM 0 H GLU A 38 5.605 -7.918 0.212 1.00 25.00 H new ATOM 0 HA GLU A 38 5.531 -5.482 1.689 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.619 -8.273 2.354 1.00 25.00 H new ATOM 0 HB3 GLU A 38 6.363 -7.006 3.538 1.00 25.00 H new ATOM 0 HG2 GLU A 38 3.916 -7.022 2.970 1.00 25.00 H new ATOM 0 HG3 GLU A 38 4.206 -8.359 1.875 1.00 25.00 H new ATOM 539 N CYS A 39 7.950 -5.055 2.461 1.00 25.00 N ATOM 540 CA CYS A 39 9.325 -4.676 2.776 1.00 25.00 C ATOM 541 C CYS A 39 9.537 -5.131 4.213 1.00 25.00 C ATOM 542 O CYS A 39 8.564 -5.441 4.914 1.00 25.00 O ATOM 543 CB CYS A 39 9.524 -3.155 2.714 1.00 25.00 C ATOM 544 SG CYS A 39 9.850 -2.486 1.055 1.00 25.00 S ATOM 0 H CYS A 39 7.259 -4.611 3.066 1.00 25.00 H new ATOM 0 HA CYS A 39 10.020 -5.123 2.065 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.633 -2.671 3.115 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.354 -2.886 3.367 1.00 25.00 H new ATOM 549 N LEU A 40 10.783 -5.107 4.655 1.00 25.00 N ATOM 550 CA LEU A 40 11.154 -5.408 6.029 1.00 25.00 C ATOM 551 C LEU A 40 12.222 -4.374 6.336 1.00 25.00 C ATOM 552 O LEU A 40 12.334 -3.912 7.486 1.00 25.00 O ATOM 553 CB LEU A 40 11.707 -6.838 6.137 1.00 25.00 C ATOM 554 CG LEU A 40 12.155 -7.298 7.533 1.00 25.00 C ATOM 555 CD1 LEU A 40 10.997 -7.283 8.529 1.00 25.00 C ATOM 556 CD2 LEU A 40 12.730 -8.707 7.429 1.00 25.00 C ATOM 557 OXT LEU A 40 12.868 -3.965 5.342 1.00 25.00 O ATOM 0 H LEU A 40 11.578 -4.874 4.060 1.00 25.00 H new ATOM 0 HA LEU A 40 10.316 -5.364 6.725 1.00 25.00 H new ATOM 0 HB2 LEU A 40 10.942 -7.527 5.780 1.00 25.00 H new ATOM 0 HB3 LEU A 40 12.557 -6.927 5.460 1.00 25.00 H new ATOM 0 HG LEU A 40 12.913 -6.605 7.899 1.00 25.00 H new ATOM 0 HD11 LEU A 40 11.352 -7.614 9.505 1.00 25.00 H new ATOM 0 HD12 LEU A 40 10.601 -6.271 8.611 1.00 25.00 H new ATOM 0 HD13 LEU A 40 10.210 -7.953 8.182 1.00 25.00 H new ATOM 0 HD21 LEU A 40 13.051 -9.043 8.415 1.00 25.00 H new ATOM 0 HD22 LEU A 40 11.967 -9.384 7.046 1.00 25.00 H new ATOM 0 HD23 LEU A 40 13.584 -8.702 6.752 1.00 25.00 H new TER 569 LEU A 40