USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -12:sc= 0.887 USER MOD Single : A 20 THR OG1 : rot -175:sc= 0.994 USER MOD Single : A 25 SER OG : rot 180:sc= -0.19 USER MOD Single : A 27 ASN : amide:sc= -0.241 K(o=-0.24,f=-2.9!) USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0232) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0652 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.106 -2.797 7.431 1.00 0.00 N ATOM 2 CA ALA A 1 4.633 -1.474 6.992 1.00 0.00 C ATOM 3 C ALA A 1 3.654 -0.838 6.003 1.00 0.00 C ATOM 4 O ALA A 1 4.014 -0.490 4.897 1.00 0.00 O ATOM 5 CB ALA A 1 5.991 -1.665 6.314 1.00 0.00 C ATOM 0 H1 ALA A 1 4.771 -3.230 8.103 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.183 -2.667 7.892 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.996 -3.418 6.604 1.00 0.00 H new ATOM 0 HA ALA A 1 4.748 -0.823 7.859 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.377 -0.697 5.993 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.689 -2.118 7.018 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.877 -2.316 5.447 1.00 0.00 H new ATOM 13 N ALA A 2 2.417 -0.682 6.394 1.00 0.00 N ATOM 14 CA ALA A 2 1.416 -0.069 5.476 1.00 0.00 C ATOM 15 C ALA A 2 2.036 1.147 4.784 1.00 0.00 C ATOM 16 O ALA A 2 2.482 2.077 5.426 1.00 0.00 O ATOM 17 CB ALA A 2 0.191 0.373 6.279 1.00 0.00 C ATOM 0 H ALA A 2 2.058 -0.953 7.309 1.00 0.00 H new ATOM 0 HA ALA A 2 1.115 -0.801 4.726 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.542 0.822 5.608 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.251 -0.492 6.773 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.492 1.105 7.029 1.00 0.00 H new ATOM 23 N CYS A 3 2.066 1.150 3.479 1.00 0.00 N ATOM 24 CA CYS A 3 2.656 2.308 2.753 1.00 0.00 C ATOM 25 C CYS A 3 1.571 2.990 1.912 1.00 0.00 C ATOM 26 O CYS A 3 0.497 2.455 1.720 1.00 0.00 O ATOM 27 CB CYS A 3 3.805 1.817 1.854 1.00 0.00 C ATOM 28 SG CYS A 3 3.162 1.171 0.282 1.00 0.00 S ATOM 0 H CYS A 3 1.708 0.401 2.886 1.00 0.00 H new ATOM 0 HA CYS A 3 3.052 3.030 3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.497 2.637 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.369 1.039 2.369 1.00 0.00 H new ATOM 33 N LYS A 4 1.843 4.161 1.405 1.00 0.00 N ATOM 34 CA LYS A 4 0.824 4.862 0.575 1.00 0.00 C ATOM 35 C LYS A 4 0.994 4.443 -0.889 1.00 0.00 C ATOM 36 O LYS A 4 2.028 4.659 -1.490 1.00 0.00 O ATOM 37 CB LYS A 4 1.003 6.380 0.714 1.00 0.00 C ATOM 38 CG LYS A 4 2.164 6.853 -0.164 1.00 0.00 C ATOM 39 CD LYS A 4 2.572 8.269 0.248 1.00 0.00 C ATOM 40 CE LYS A 4 3.267 8.225 1.610 1.00 0.00 C ATOM 41 NZ LYS A 4 4.720 7.951 1.418 1.00 0.00 N ATOM 0 H LYS A 4 2.723 4.661 1.529 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.177 4.593 0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.085 6.891 0.423 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.195 6.638 1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.011 6.175 -0.061 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.869 6.839 -1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.240 8.698 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.693 8.912 0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.130 9.173 2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.819 7.451 2.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.193 7.921 2.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.840 7.036 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.142 8.704 0.838 1.00 0.00 H new ATOM 55 N CYS A 5 -0.008 3.838 -1.464 1.00 0.00 N ATOM 56 CA CYS A 5 0.105 3.402 -2.884 1.00 0.00 C ATOM 57 C CYS A 5 -0.037 4.615 -3.805 1.00 0.00 C ATOM 58 O CYS A 5 -0.167 5.735 -3.356 1.00 0.00 O ATOM 59 CB CYS A 5 -0.998 2.389 -3.196 1.00 0.00 C ATOM 60 SG CYS A 5 -0.393 0.715 -2.845 1.00 0.00 S ATOM 0 H CYS A 5 -0.898 3.627 -1.013 1.00 0.00 H new ATOM 0 HA CYS A 5 1.078 2.939 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.883 2.601 -2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.295 2.469 -4.242 1.00 0.00 H new ATOM 65 N ASP A 6 -0.012 4.399 -5.092 1.00 0.00 N ATOM 66 CA ASP A 6 -0.144 5.540 -6.041 1.00 0.00 C ATOM 67 C ASP A 6 -1.624 5.879 -6.228 1.00 0.00 C ATOM 68 O ASP A 6 -1.987 6.668 -7.078 1.00 0.00 O ATOM 69 CB ASP A 6 0.465 5.155 -7.390 1.00 0.00 C ATOM 70 CG ASP A 6 1.988 5.295 -7.322 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.448 6.303 -6.811 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.667 4.393 -7.781 1.00 0.00 O ATOM 0 H ASP A 6 0.094 3.482 -5.527 1.00 0.00 H new ATOM 0 HA ASP A 6 0.380 6.408 -5.640 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.194 4.130 -7.644 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.065 5.794 -8.177 1.00 0.00 H new ATOM 77 N ASP A 7 -2.483 5.289 -5.442 1.00 0.00 N ATOM 78 CA ASP A 7 -3.937 5.579 -5.579 1.00 0.00 C ATOM 79 C ASP A 7 -4.527 5.898 -4.204 1.00 0.00 C ATOM 80 O ASP A 7 -5.708 5.726 -3.971 1.00 0.00 O ATOM 81 CB ASP A 7 -4.648 4.359 -6.168 1.00 0.00 C ATOM 82 CG ASP A 7 -5.333 4.750 -7.478 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.850 5.663 -8.127 1.00 0.00 O ATOM 84 OD2 ASP A 7 -6.329 4.130 -7.812 1.00 0.00 O ATOM 0 H ASP A 7 -2.240 4.619 -4.712 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.075 6.434 -6.240 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.931 3.558 -6.346 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.384 3.977 -5.460 1.00 0.00 H new ATOM 89 N GLU A 8 -3.717 6.360 -3.289 1.00 0.00 N ATOM 90 CA GLU A 8 -4.238 6.688 -1.931 1.00 0.00 C ATOM 91 C GLU A 8 -5.568 7.435 -2.059 1.00 0.00 C ATOM 92 O GLU A 8 -6.403 7.389 -1.179 1.00 0.00 O ATOM 93 CB GLU A 8 -3.227 7.572 -1.198 1.00 0.00 C ATOM 94 CG GLU A 8 -1.926 6.795 -0.992 1.00 0.00 C ATOM 95 CD GLU A 8 -2.040 5.931 0.264 1.00 0.00 C ATOM 96 OE1 GLU A 8 -1.852 6.464 1.345 1.00 0.00 O ATOM 97 OE2 GLU A 8 -2.313 4.750 0.125 1.00 0.00 O ATOM 0 H GLU A 8 -2.719 6.524 -3.423 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.392 5.766 -1.370 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.035 8.478 -1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.632 7.886 -0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.723 6.168 -1.860 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.089 7.486 -0.896 1.00 0.00 H new ATOM 104 N GLY A 9 -5.770 8.122 -3.150 1.00 0.00 N ATOM 105 CA GLY A 9 -7.046 8.870 -3.333 1.00 0.00 C ATOM 106 C GLY A 9 -6.872 9.918 -4.436 1.00 0.00 C ATOM 107 O GLY A 9 -5.864 9.941 -5.112 1.00 0.00 O ATOM 0 H GLY A 9 -5.107 8.198 -3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.849 8.181 -3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.333 9.354 -2.399 1.00 0.00 H new ATOM 111 N PRO A 10 -7.867 10.755 -4.580 1.00 0.00 N ATOM 112 CA PRO A 10 -7.862 11.836 -5.603 1.00 0.00 C ATOM 113 C PRO A 10 -7.042 13.035 -5.117 1.00 0.00 C ATOM 114 O PRO A 10 -6.912 14.030 -5.803 1.00 0.00 O ATOM 115 CB PRO A 10 -9.342 12.186 -5.709 1.00 0.00 C ATOM 116 CG PRO A 10 -10.004 11.760 -4.396 1.00 0.00 C ATOM 117 CD PRO A 10 -9.097 10.710 -3.738 1.00 0.00 C ATOM 0 HA PRO A 10 -7.416 11.545 -6.554 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.473 13.255 -5.877 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.799 11.672 -6.555 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.136 12.619 -3.738 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.995 11.347 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.883 10.956 -2.698 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.554 9.721 -3.744 1.00 0.00 H new ATOM 125 N ASP A 11 -6.492 12.948 -3.937 1.00 0.00 N ATOM 126 CA ASP A 11 -5.682 14.082 -3.408 1.00 0.00 C ATOM 127 C ASP A 11 -4.221 13.648 -3.277 1.00 0.00 C ATOM 128 O ASP A 11 -3.914 12.473 -3.240 1.00 0.00 O ATOM 129 CB ASP A 11 -6.217 14.495 -2.035 1.00 0.00 C ATOM 130 CG ASP A 11 -7.280 15.582 -2.207 1.00 0.00 C ATOM 131 OD1 ASP A 11 -7.968 15.556 -3.214 1.00 0.00 O ATOM 132 OD2 ASP A 11 -7.387 16.422 -1.329 1.00 0.00 O ATOM 0 H ASP A 11 -6.568 12.142 -3.317 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.750 14.927 -4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.644 13.632 -1.525 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.402 14.863 -1.411 1.00 0.00 H new ATOM 137 N ILE A 12 -3.317 14.587 -3.205 1.00 0.00 N ATOM 138 CA ILE A 12 -1.877 14.225 -3.076 1.00 0.00 C ATOM 139 C ILE A 12 -1.219 15.121 -2.025 1.00 0.00 C ATOM 140 O ILE A 12 -0.014 15.138 -1.876 1.00 0.00 O ATOM 141 CB ILE A 12 -1.178 14.420 -4.422 1.00 0.00 C ATOM 142 CG1 ILE A 12 -1.607 15.756 -5.033 1.00 0.00 C ATOM 143 CG2 ILE A 12 -1.567 13.281 -5.365 1.00 0.00 C ATOM 144 CD1 ILE A 12 -0.752 16.882 -4.452 1.00 0.00 C ATOM 0 H ILE A 12 -3.513 15.588 -3.230 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.791 13.182 -2.771 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.098 14.419 -4.274 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.497 15.724 -6.117 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.661 15.941 -4.825 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.070 13.418 -6.325 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.262 12.329 -4.931 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.647 13.283 -5.512 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.058 17.833 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.885 16.919 -3.371 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.297 16.698 -4.683 1.00 0.00 H new ATOM 156 N ARG A 13 -2.003 15.861 -1.290 1.00 0.00 N ATOM 157 CA ARG A 13 -1.424 16.749 -0.245 1.00 0.00 C ATOM 158 C ARG A 13 -1.339 15.982 1.075 1.00 0.00 C ATOM 159 O ARG A 13 -0.784 16.457 2.045 1.00 0.00 O ATOM 160 CB ARG A 13 -2.318 17.978 -0.067 1.00 0.00 C ATOM 161 CG ARG A 13 -2.569 18.630 -1.428 1.00 0.00 C ATOM 162 CD ARG A 13 -4.024 19.094 -1.512 1.00 0.00 C ATOM 163 NE ARG A 13 -4.080 20.441 -2.146 1.00 0.00 N ATOM 164 CZ ARG A 13 -5.229 21.038 -2.308 1.00 0.00 C ATOM 165 NH1 ARG A 13 -6.235 20.387 -2.824 1.00 0.00 N ATOM 166 NH2 ARG A 13 -5.371 22.287 -1.956 1.00 0.00 N ATOM 0 H ARG A 13 -3.020 15.888 -1.369 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.427 17.070 -0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.265 17.689 0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.844 18.691 0.607 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.898 19.477 -1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.356 17.921 -2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.611 18.382 -2.093 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.463 19.131 -0.515 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.221 20.896 -2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.123 19.412 -3.101 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.133 20.853 -2.951 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.584 22.796 -1.554 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.269 22.754 -2.083 1.00 0.00 H new ATOM 180 N THR A 14 -1.886 14.798 1.119 1.00 0.00 N ATOM 181 CA THR A 14 -1.836 14.004 2.377 1.00 0.00 C ATOM 182 C THR A 14 -1.719 12.516 2.038 1.00 0.00 C ATOM 183 O THR A 14 -2.169 12.068 1.002 1.00 0.00 O ATOM 184 CB THR A 14 -3.114 14.244 3.184 1.00 0.00 C ATOM 185 OG1 THR A 14 -3.954 15.148 2.479 1.00 0.00 O ATOM 186 CG2 THR A 14 -2.754 14.838 4.548 1.00 0.00 C ATOM 0 H THR A 14 -2.364 14.348 0.339 1.00 0.00 H new ATOM 0 HA THR A 14 -0.972 14.312 2.965 1.00 0.00 H new ATOM 0 HB THR A 14 -3.637 13.298 3.328 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.774 15.302 2.993 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.665 15.009 5.122 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.109 14.145 5.088 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.232 15.784 4.406 1.00 0.00 H new ATOM 194 N ALA A 15 -1.118 11.747 2.903 1.00 0.00 N ATOM 195 CA ALA A 15 -0.971 10.289 2.631 1.00 0.00 C ATOM 196 C ALA A 15 -0.757 9.543 3.951 1.00 0.00 C ATOM 197 O ALA A 15 0.355 9.440 4.429 1.00 0.00 O ATOM 198 CB ALA A 15 0.233 10.060 1.716 1.00 0.00 C ATOM 0 H ALA A 15 -0.722 12.065 3.787 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.873 9.917 2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.341 8.994 1.517 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.082 10.591 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.135 10.431 2.202 1.00 0.00 H new ATOM 204 N PRO A 16 -1.835 9.043 4.502 1.00 0.00 N ATOM 205 CA PRO A 16 -1.803 8.289 5.785 1.00 0.00 C ATOM 206 C PRO A 16 -1.377 6.843 5.556 1.00 0.00 C ATOM 207 O PRO A 16 -1.458 6.012 6.437 1.00 0.00 O ATOM 208 CB PRO A 16 -3.254 8.366 6.241 1.00 0.00 C ATOM 209 CG PRO A 16 -4.110 8.602 4.993 1.00 0.00 C ATOM 210 CD PRO A 16 -3.193 9.178 3.904 1.00 0.00 C ATOM 0 HA PRO A 16 -1.095 8.688 6.511 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.549 7.444 6.741 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.389 9.175 6.959 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.564 7.669 4.658 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.925 9.292 5.212 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.279 8.624 2.969 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.434 10.217 3.682 1.00 0.00 H new ATOM 218 N LEU A 17 -0.923 6.538 4.379 1.00 0.00 N ATOM 219 CA LEU A 17 -0.490 5.150 4.091 1.00 0.00 C ATOM 220 C LEU A 17 -1.683 4.202 4.229 1.00 0.00 C ATOM 221 O LEU A 17 -1.781 3.446 5.176 1.00 0.00 O ATOM 222 CB LEU A 17 0.608 4.741 5.074 1.00 0.00 C ATOM 223 CG LEU A 17 1.974 5.113 4.496 1.00 0.00 C ATOM 224 CD1 LEU A 17 2.057 6.630 4.321 1.00 0.00 C ATOM 225 CD2 LEU A 17 3.075 4.650 5.452 1.00 0.00 C ATOM 0 H LEU A 17 -0.833 7.192 3.602 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.102 5.096 3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.458 5.240 6.031 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.561 3.669 5.263 1.00 0.00 H new ATOM 0 HG LEU A 17 2.104 4.627 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.030 6.896 3.909 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.272 6.961 3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.927 7.115 5.288 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.049 4.915 5.041 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.945 5.136 6.419 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.016 3.569 5.578 1.00 0.00 H new ATOM 237 N THR A 18 -2.589 4.233 3.290 1.00 0.00 N ATOM 238 CA THR A 18 -3.773 3.333 3.369 1.00 0.00 C ATOM 239 C THR A 18 -3.428 1.981 2.741 1.00 0.00 C ATOM 240 O THR A 18 -4.286 1.144 2.539 1.00 0.00 O ATOM 241 CB THR A 18 -4.944 3.963 2.611 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.560 4.202 1.264 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.332 5.285 3.275 1.00 0.00 C ATOM 0 H THR A 18 -2.560 4.842 2.472 1.00 0.00 H new ATOM 0 HA THR A 18 -4.051 3.189 4.413 1.00 0.00 H new ATOM 0 HB THR A 18 -5.797 3.285 2.631 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.590 4.097 1.177 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.166 5.733 2.734 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.626 5.101 4.308 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.480 5.965 3.256 1.00 0.00 H new ATOM 251 N GLY A 19 -2.180 1.760 2.431 1.00 0.00 N ATOM 252 CA GLY A 19 -1.784 0.462 1.817 1.00 0.00 C ATOM 253 C GLY A 19 -1.388 -0.525 2.916 1.00 0.00 C ATOM 254 O GLY A 19 -1.584 -0.275 4.088 1.00 0.00 O ATOM 0 H GLY A 19 -1.418 2.422 2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.610 0.058 1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.950 0.612 1.131 1.00 0.00 H new ATOM 258 N THR A 20 -0.832 -1.647 2.547 1.00 0.00 N ATOM 259 CA THR A 20 -0.425 -2.649 3.572 1.00 0.00 C ATOM 260 C THR A 20 0.784 -3.438 3.062 1.00 0.00 C ATOM 261 O THR A 20 0.644 -4.431 2.377 1.00 0.00 O ATOM 262 CB THR A 20 -1.586 -3.609 3.838 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.603 -2.929 4.562 1.00 0.00 O ATOM 264 CG2 THR A 20 -1.089 -4.804 4.653 1.00 0.00 C ATOM 0 H THR A 20 -0.642 -1.913 1.581 1.00 0.00 H new ATOM 0 HA THR A 20 -0.160 -2.136 4.496 1.00 0.00 H new ATOM 0 HB THR A 20 -1.989 -3.964 2.889 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.311 -3.562 4.804 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.918 -5.486 4.841 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.310 -5.325 4.097 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.685 -4.454 5.603 1.00 0.00 H new ATOM 272 N VAL A 21 1.969 -3.004 3.392 1.00 0.00 N ATOM 273 CA VAL A 21 3.185 -3.731 2.927 1.00 0.00 C ATOM 274 C VAL A 21 3.161 -5.161 3.470 1.00 0.00 C ATOM 275 O VAL A 21 3.366 -5.393 4.645 1.00 0.00 O ATOM 276 CB VAL A 21 4.434 -3.010 3.439 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.660 -3.899 3.226 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.617 -1.701 2.669 1.00 0.00 C ATOM 0 H VAL A 21 2.148 -2.178 3.963 1.00 0.00 H new ATOM 0 HA VAL A 21 3.201 -3.757 1.837 1.00 0.00 H new ATOM 0 HB VAL A 21 4.320 -2.796 4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.550 -3.385 3.591 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.531 -4.834 3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.774 -4.113 2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.506 -1.186 3.033 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.731 -1.917 1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.744 -1.066 2.818 1.00 0.00 H new ATOM 288 N ASP A 22 2.912 -6.123 2.624 1.00 0.00 N ATOM 289 CA ASP A 22 2.875 -7.536 3.092 1.00 0.00 C ATOM 290 C ASP A 22 4.197 -8.224 2.746 1.00 0.00 C ATOM 291 O ASP A 22 4.789 -7.971 1.715 1.00 0.00 O ATOM 292 CB ASP A 22 1.723 -8.272 2.405 1.00 0.00 C ATOM 293 CG ASP A 22 0.412 -7.952 3.125 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.120 -8.616 4.107 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.280 -7.049 2.683 1.00 0.00 O ATOM 0 H ASP A 22 2.733 -5.991 1.629 1.00 0.00 H new ATOM 0 HA ASP A 22 2.727 -7.556 4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.658 -7.972 1.359 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.905 -9.347 2.418 1.00 0.00 H new ATOM 300 N LEU A 23 4.666 -9.092 3.599 1.00 0.00 N ATOM 301 CA LEU A 23 5.949 -9.796 3.318 1.00 0.00 C ATOM 302 C LEU A 23 5.660 -11.242 2.914 1.00 0.00 C ATOM 303 O LEU A 23 5.633 -12.134 3.738 1.00 0.00 O ATOM 304 CB LEU A 23 6.823 -9.784 4.575 1.00 0.00 C ATOM 305 CG LEU A 23 7.060 -8.339 5.018 1.00 0.00 C ATOM 306 CD1 LEU A 23 6.309 -8.076 6.325 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.557 -8.114 5.238 1.00 0.00 C ATOM 0 H LEU A 23 4.216 -9.344 4.479 1.00 0.00 H new ATOM 0 HA LEU A 23 6.471 -9.289 2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.338 -10.345 5.373 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.775 -10.275 4.373 1.00 0.00 H new ATOM 0 HG LEU A 23 6.698 -7.658 4.247 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.478 -7.046 6.641 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.242 -8.238 6.171 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.671 -8.756 7.096 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.728 -7.085 5.554 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.918 -8.795 6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.094 -8.302 4.308 1.00 0.00 H new ATOM 319 N GLY A 24 5.441 -11.482 1.649 1.00 0.00 N ATOM 320 CA GLY A 24 5.153 -12.871 1.193 1.00 0.00 C ATOM 321 C GLY A 24 4.105 -12.837 0.080 1.00 0.00 C ATOM 322 O GLY A 24 3.157 -13.599 0.083 1.00 0.00 O ATOM 0 H GLY A 24 5.449 -10.776 0.913 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.067 -13.343 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.792 -13.472 2.028 1.00 0.00 H new ATOM 326 N SER A 25 4.265 -11.960 -0.873 1.00 0.00 N ATOM 327 CA SER A 25 3.276 -11.879 -1.985 1.00 0.00 C ATOM 328 C SER A 25 1.910 -11.479 -1.425 1.00 0.00 C ATOM 329 O SER A 25 1.553 -11.835 -0.319 1.00 0.00 O ATOM 330 CB SER A 25 3.167 -13.242 -2.671 1.00 0.00 C ATOM 331 OG SER A 25 4.422 -13.906 -2.598 1.00 0.00 O ATOM 0 H SER A 25 5.037 -11.296 -0.930 1.00 0.00 H new ATOM 0 HA SER A 25 3.604 -11.133 -2.709 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.396 -13.844 -2.190 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.869 -13.115 -3.712 1.00 0.00 H new ATOM 0 HG SER A 25 4.355 -14.781 -3.035 1.00 0.00 H new ATOM 337 N CYS A 26 1.143 -10.740 -2.179 1.00 0.00 N ATOM 338 CA CYS A 26 -0.199 -10.319 -1.690 1.00 0.00 C ATOM 339 C CYS A 26 -1.038 -11.558 -1.367 1.00 0.00 C ATOM 340 O CYS A 26 -0.952 -12.568 -2.035 1.00 0.00 O ATOM 341 CB CYS A 26 -0.902 -9.496 -2.771 1.00 0.00 C ATOM 342 SG CYS A 26 -0.278 -7.794 -2.735 1.00 0.00 S ATOM 0 H CYS A 26 1.388 -10.410 -3.112 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.083 -9.714 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.727 -9.938 -3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.979 -9.503 -2.606 1.00 0.00 H new ATOM 347 N ASN A 27 -1.848 -11.488 -0.347 1.00 0.00 N ATOM 348 CA ASN A 27 -2.692 -12.662 0.017 1.00 0.00 C ATOM 349 C ASN A 27 -4.146 -12.384 -0.367 1.00 0.00 C ATOM 350 O ASN A 27 -4.491 -11.296 -0.784 1.00 0.00 O ATOM 351 CB ASN A 27 -2.600 -12.908 1.525 1.00 0.00 C ATOM 352 CG ASN A 27 -1.573 -14.008 1.801 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.907 -14.474 0.899 1.00 0.00 O ATOM 354 ND2 ASN A 27 -1.418 -14.445 3.021 1.00 0.00 N ATOM 0 H ASN A 27 -1.962 -10.669 0.250 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.338 -13.544 -0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.312 -11.990 2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.575 -13.199 1.917 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.737 -15.179 3.217 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.978 -14.053 3.778 1.00 0.00 H new ATOM 361 N ALA A 28 -5.002 -13.359 -0.230 1.00 0.00 N ATOM 362 CA ALA A 28 -6.433 -13.150 -0.588 1.00 0.00 C ATOM 363 C ALA A 28 -7.027 -12.060 0.305 1.00 0.00 C ATOM 364 O ALA A 28 -6.551 -11.808 1.395 1.00 0.00 O ATOM 365 CB ALA A 28 -7.206 -14.455 -0.383 1.00 0.00 C ATOM 0 H ALA A 28 -4.772 -14.291 0.114 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.506 -12.845 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.253 -14.303 -0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.782 -15.232 -1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.134 -14.761 0.661 1.00 0.00 H new ATOM 371 N GLY A 29 -8.065 -11.410 -0.147 1.00 0.00 N ATOM 372 CA GLY A 29 -8.688 -10.336 0.678 1.00 0.00 C ATOM 373 C GLY A 29 -7.870 -9.050 0.545 1.00 0.00 C ATOM 374 O GLY A 29 -8.078 -8.095 1.265 1.00 0.00 O ATOM 0 H GLY A 29 -8.508 -11.576 -1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.714 -10.162 0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.732 -10.645 1.722 1.00 0.00 H new ATOM 378 N TRP A 30 -6.940 -9.020 -0.370 1.00 0.00 N ATOM 379 CA TRP A 30 -6.110 -7.795 -0.548 1.00 0.00 C ATOM 380 C TRP A 30 -5.998 -7.466 -2.038 1.00 0.00 C ATOM 381 O TRP A 30 -5.979 -8.345 -2.878 1.00 0.00 O ATOM 382 CB TRP A 30 -4.714 -8.039 0.028 1.00 0.00 C ATOM 383 CG TRP A 30 -4.799 -8.137 1.517 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.024 -9.278 2.209 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.667 -7.078 2.507 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.037 -8.985 3.560 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.822 -7.642 3.796 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.428 -5.694 2.415 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.744 -6.863 4.951 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.350 -4.906 3.575 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.507 -5.490 4.840 1.00 0.00 C ATOM 0 H TRP A 30 -6.719 -9.790 -1.001 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.578 -6.959 -0.027 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.294 -8.957 -0.384 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.045 -7.227 -0.256 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.170 -10.257 1.777 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.187 -9.677 4.294 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.304 -5.235 1.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.866 -7.317 5.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -4.168 -3.845 3.492 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.445 -4.879 5.728 1.00 0.00 H new ATOM 402 N GLU A 31 -5.923 -6.207 -2.373 1.00 0.00 N ATOM 403 CA GLU A 31 -5.811 -5.824 -3.809 1.00 0.00 C ATOM 404 C GLU A 31 -4.571 -4.951 -4.010 1.00 0.00 C ATOM 405 O GLU A 31 -4.534 -3.807 -3.604 1.00 0.00 O ATOM 406 CB GLU A 31 -7.058 -5.042 -4.226 1.00 0.00 C ATOM 407 CG GLU A 31 -8.280 -5.962 -4.173 1.00 0.00 C ATOM 408 CD GLU A 31 -9.470 -5.271 -4.842 1.00 0.00 C ATOM 409 OE1 GLU A 31 -9.571 -4.062 -4.719 1.00 0.00 O ATOM 410 OE2 GLU A 31 -10.258 -5.963 -5.464 1.00 0.00 O ATOM 0 H GLU A 31 -5.934 -5.428 -1.715 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.724 -6.723 -4.419 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.203 -4.189 -3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.932 -4.646 -5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.062 -6.903 -4.678 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.521 -6.204 -3.138 1.00 0.00 H new ATOM 417 N LYS A 32 -3.555 -5.482 -4.633 1.00 0.00 N ATOM 418 CA LYS A 32 -2.318 -4.682 -4.861 1.00 0.00 C ATOM 419 C LYS A 32 -2.697 -3.276 -5.328 1.00 0.00 C ATOM 420 O LYS A 32 -3.438 -3.105 -6.276 1.00 0.00 O ATOM 421 CB LYS A 32 -1.461 -5.361 -5.931 1.00 0.00 C ATOM 422 CG LYS A 32 -0.301 -4.441 -6.315 1.00 0.00 C ATOM 423 CD LYS A 32 0.432 -5.022 -7.526 1.00 0.00 C ATOM 424 CE LYS A 32 1.564 -5.933 -7.050 1.00 0.00 C ATOM 425 NZ LYS A 32 1.143 -7.357 -7.179 1.00 0.00 N ATOM 0 H LYS A 32 -3.528 -6.436 -4.994 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.753 -4.615 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.078 -6.310 -5.557 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.067 -5.586 -6.809 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.675 -3.444 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.387 -4.336 -5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.263 -5.584 -8.150 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.833 -4.217 -8.142 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.462 -5.753 -7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.814 -5.709 -6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.713 -7.947 -6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.138 -7.446 -6.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.284 -7.673 -8.160 1.00 0.00 H new ATOM 439 N CYS A 33 -2.194 -2.267 -4.671 1.00 0.00 N ATOM 440 CA CYS A 33 -2.526 -0.872 -5.079 1.00 0.00 C ATOM 441 C CYS A 33 -1.257 -0.166 -5.560 1.00 0.00 C ATOM 442 O CYS A 33 -1.272 1.005 -5.884 1.00 0.00 O ATOM 443 CB CYS A 33 -3.111 -0.117 -3.884 1.00 0.00 C ATOM 444 SG CYS A 33 -2.054 -0.365 -2.436 1.00 0.00 S ATOM 0 H CYS A 33 -1.568 -2.348 -3.870 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.257 -0.893 -5.887 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.187 0.946 -4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.120 -0.471 -3.675 1.00 0.00 H new ATOM 449 N ALA A 34 -0.156 -0.867 -5.609 1.00 0.00 N ATOM 450 CA ALA A 34 1.110 -0.234 -6.069 1.00 0.00 C ATOM 451 C ALA A 34 1.882 -1.219 -6.949 1.00 0.00 C ATOM 452 O ALA A 34 2.144 -2.339 -6.556 1.00 0.00 O ATOM 453 CB ALA A 34 1.964 0.140 -4.855 1.00 0.00 C ATOM 0 H ALA A 34 -0.080 -1.851 -5.350 1.00 0.00 H new ATOM 0 HA ALA A 34 0.879 0.664 -6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.891 0.604 -5.191 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.415 0.841 -4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.194 -0.758 -4.282 1.00 0.00 H new ATOM 459 N SER A 35 2.250 -0.814 -8.134 1.00 0.00 N ATOM 460 CA SER A 35 3.008 -1.732 -9.030 1.00 0.00 C ATOM 461 C SER A 35 4.100 -2.434 -8.222 1.00 0.00 C ATOM 462 O SER A 35 4.520 -3.527 -8.543 1.00 0.00 O ATOM 463 CB SER A 35 3.647 -0.928 -10.163 1.00 0.00 C ATOM 464 OG SER A 35 3.727 0.439 -9.781 1.00 0.00 O ATOM 0 H SER A 35 2.059 0.111 -8.519 1.00 0.00 H new ATOM 0 HA SER A 35 2.331 -2.474 -9.453 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.642 -1.315 -10.383 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.057 -1.029 -11.074 1.00 0.00 H new ATOM 0 HG SER A 35 4.138 0.957 -10.504 1.00 0.00 H new ATOM 470 N TYR A 36 4.558 -1.811 -7.171 1.00 0.00 N ATOM 471 CA TYR A 36 5.620 -2.436 -6.334 1.00 0.00 C ATOM 472 C TYR A 36 5.700 -1.701 -4.993 1.00 0.00 C ATOM 473 O TYR A 36 4.704 -1.250 -4.463 1.00 0.00 O ATOM 474 CB TYR A 36 6.965 -2.337 -7.057 1.00 0.00 C ATOM 475 CG TYR A 36 7.851 -3.484 -6.631 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.360 -4.794 -6.658 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.162 -3.236 -6.209 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.181 -5.857 -6.262 1.00 0.00 C ATOM 479 CE2 TYR A 36 9.984 -4.298 -5.814 1.00 0.00 C ATOM 480 CZ TYR A 36 9.493 -5.610 -5.841 1.00 0.00 C ATOM 481 OH TYR A 36 10.302 -6.656 -5.450 1.00 0.00 O ATOM 0 H TYR A 36 4.242 -0.894 -6.855 1.00 0.00 H new ATOM 0 HA TYR A 36 5.382 -3.486 -6.161 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.813 -2.362 -8.136 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.446 -1.387 -6.825 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.348 -4.985 -6.984 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.540 -2.224 -6.188 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.802 -6.868 -6.281 1.00 0.00 H new ATOM 0 HE2 TYR A 36 10.996 -4.106 -5.489 1.00 0.00 H new ATOM 0 HH TYR A 36 11.181 -6.310 -5.189 1.00 0.00 H new ATOM 491 N TYR A 37 6.874 -1.578 -4.437 1.00 0.00 N ATOM 492 CA TYR A 37 7.008 -0.873 -3.132 1.00 0.00 C ATOM 493 C TYR A 37 8.487 -0.792 -2.752 1.00 0.00 C ATOM 494 O TYR A 37 9.182 0.136 -3.117 1.00 0.00 O ATOM 495 CB TYR A 37 6.244 -1.648 -2.056 1.00 0.00 C ATOM 496 CG TYR A 37 6.579 -1.086 -0.697 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.296 0.252 -0.403 1.00 0.00 C ATOM 498 CD2 TYR A 37 7.170 -1.906 0.271 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.607 0.773 0.858 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.481 -1.386 1.533 1.00 0.00 C ATOM 501 CZ TYR A 37 7.199 -0.047 1.827 1.00 0.00 C ATOM 502 OH TYR A 37 7.506 0.465 3.071 1.00 0.00 O ATOM 0 H TYR A 37 7.745 -1.935 -4.830 1.00 0.00 H new ATOM 0 HA TYR A 37 6.598 0.133 -3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.171 -1.578 -2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.506 -2.705 -2.099 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.837 0.883 -1.150 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.386 -2.940 0.044 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.391 1.807 1.084 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.939 -2.018 2.280 1.00 0.00 H new ATOM 0 HH TYR A 37 7.910 -0.237 3.623 1.00 0.00 H new ATOM 512 N THR A 38 8.977 -1.759 -2.026 1.00 0.00 N ATOM 513 CA THR A 38 10.412 -1.739 -1.630 1.00 0.00 C ATOM 514 C THR A 38 11.173 -2.783 -2.450 1.00 0.00 C ATOM 515 O THR A 38 10.600 -3.491 -3.255 1.00 0.00 O ATOM 516 CB THR A 38 10.538 -2.064 -0.140 1.00 0.00 C ATOM 517 OG1 THR A 38 11.909 -2.054 0.232 1.00 0.00 O ATOM 518 CG2 THR A 38 9.942 -3.446 0.136 1.00 0.00 C ATOM 0 H THR A 38 8.445 -2.562 -1.690 1.00 0.00 H new ATOM 0 HA THR A 38 10.830 -0.750 -1.817 1.00 0.00 H new ATOM 0 HB THR A 38 9.999 -1.316 0.441 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.990 -2.260 1.187 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.033 -3.676 1.198 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.890 -3.452 -0.148 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.479 -4.196 -0.445 1.00 0.00 H new ATOM 526 N ILE A 39 12.458 -2.885 -2.256 1.00 0.00 N ATOM 527 CA ILE A 39 13.249 -3.883 -3.030 1.00 0.00 C ATOM 528 C ILE A 39 13.053 -5.275 -2.425 1.00 0.00 C ATOM 529 O ILE A 39 13.482 -6.266 -2.981 1.00 0.00 O ATOM 530 CB ILE A 39 14.731 -3.510 -2.978 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.977 -2.278 -3.852 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.569 -4.678 -3.499 1.00 0.00 C ATOM 533 CD1 ILE A 39 14.651 -2.612 -5.310 1.00 0.00 C ATOM 0 H ILE A 39 12.995 -2.322 -1.596 1.00 0.00 H new ATOM 0 HA ILE A 39 12.910 -3.887 -4.066 1.00 0.00 H new ATOM 0 HB ILE A 39 15.014 -3.289 -1.949 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.358 -1.448 -3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 39 16.015 -1.959 -3.765 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.626 -4.413 -3.462 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.394 -5.557 -2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.286 -4.898 -4.528 1.00 0.00 H new ATOM 0 HD11 ILE A 39 14.826 -1.734 -5.932 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.289 -3.429 -5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 39 13.606 -2.911 -5.390 1.00 0.00 H new ATOM 545 N ILE A 40 12.412 -5.361 -1.293 1.00 0.00 N ATOM 546 CA ILE A 40 12.198 -6.693 -0.663 1.00 0.00 C ATOM 547 C ILE A 40 10.777 -6.764 -0.087 1.00 0.00 C ATOM 548 O ILE A 40 10.543 -7.340 0.956 1.00 0.00 O ATOM 549 CB ILE A 40 13.252 -6.901 0.441 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.559 -8.397 0.583 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.755 -6.344 1.781 1.00 0.00 C ATOM 552 CD1 ILE A 40 12.350 -9.126 1.171 1.00 0.00 C ATOM 0 H ILE A 40 12.028 -4.569 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 40 12.307 -7.484 -1.405 1.00 0.00 H new ATOM 0 HB ILE A 40 14.159 -6.365 0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 40 13.810 -8.819 -0.390 1.00 0.00 H new ATOM 0 HG13 ILE A 40 14.428 -8.539 1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.516 -6.502 2.545 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.558 -5.277 1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.838 -6.857 2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 40 12.577 -10.188 1.268 1.00 0.00 H new ATOM 0 HD12 ILE A 40 12.118 -8.713 2.153 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.492 -8.998 0.512 1.00 0.00 H new ATOM 564 N ALA A 41 9.823 -6.181 -0.762 1.00 0.00 N ATOM 565 CA ALA A 41 8.424 -6.223 -0.249 1.00 0.00 C ATOM 566 C ALA A 41 7.492 -5.489 -1.216 1.00 0.00 C ATOM 567 O ALA A 41 7.930 -4.817 -2.130 1.00 0.00 O ATOM 568 CB ALA A 41 8.363 -5.548 1.122 1.00 0.00 C ATOM 0 H ALA A 41 9.951 -5.680 -1.641 1.00 0.00 H new ATOM 0 HA ALA A 41 8.107 -7.262 -0.162 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.340 -5.579 1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.020 -6.073 1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.685 -4.511 1.032 1.00 0.00 H new ATOM 574 N ASP A 42 6.208 -5.612 -1.018 1.00 0.00 N ATOM 575 CA ASP A 42 5.239 -4.924 -1.917 1.00 0.00 C ATOM 576 C ASP A 42 4.301 -4.056 -1.076 1.00 0.00 C ATOM 577 O ASP A 42 4.661 -3.584 -0.015 1.00 0.00 O ATOM 578 CB ASP A 42 4.421 -5.969 -2.678 1.00 0.00 C ATOM 579 CG ASP A 42 4.310 -5.559 -4.148 1.00 0.00 C ATOM 580 OD1 ASP A 42 3.760 -4.501 -4.408 1.00 0.00 O ATOM 581 OD2 ASP A 42 4.777 -6.309 -4.989 1.00 0.00 O ATOM 0 H ASP A 42 5.787 -6.162 -0.269 1.00 0.00 H new ATOM 0 HA ASP A 42 5.778 -4.298 -2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.895 -6.947 -2.597 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.428 -6.059 -2.239 1.00 0.00 H new ATOM 586 N CYS A 43 3.100 -3.842 -1.538 1.00 0.00 N ATOM 587 CA CYS A 43 2.142 -3.005 -0.762 1.00 0.00 C ATOM 588 C CYS A 43 0.721 -3.257 -1.273 1.00 0.00 C ATOM 589 O CYS A 43 0.301 -2.702 -2.269 1.00 0.00 O ATOM 590 CB CYS A 43 2.497 -1.528 -0.938 1.00 0.00 C ATOM 591 SG CYS A 43 2.608 -0.733 0.688 1.00 0.00 S ATOM 0 H CYS A 43 2.741 -4.210 -2.419 1.00 0.00 H new ATOM 0 HA CYS A 43 2.200 -3.266 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.445 -1.432 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.741 -1.032 -1.546 1.00 0.00 H new ATOM 596 N CYS A 44 -0.021 -4.092 -0.598 1.00 0.00 N ATOM 597 CA CYS A 44 -1.413 -4.383 -1.044 1.00 0.00 C ATOM 598 C CYS A 44 -2.400 -3.567 -0.208 1.00 0.00 C ATOM 599 O CYS A 44 -2.130 -3.218 0.925 1.00 0.00 O ATOM 600 CB CYS A 44 -1.704 -5.874 -0.861 1.00 0.00 C ATOM 601 SG CYS A 44 -1.930 -6.650 -2.482 1.00 0.00 S ATOM 0 H CYS A 44 0.277 -4.585 0.244 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.520 -4.116 -2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.882 -6.353 -0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.599 -6.009 -0.254 1.00 0.00 H new ATOM 606 N ARG A 45 -3.546 -3.261 -0.755 1.00 0.00 N ATOM 607 CA ARG A 45 -4.550 -2.470 0.010 1.00 0.00 C ATOM 608 C ARG A 45 -5.779 -3.340 0.284 1.00 0.00 C ATOM 609 O ARG A 45 -6.485 -3.737 -0.621 1.00 0.00 O ATOM 610 CB ARG A 45 -4.965 -1.245 -0.808 1.00 0.00 C ATOM 611 CG ARG A 45 -4.858 0.009 0.061 1.00 0.00 C ATOM 612 CD ARG A 45 -6.031 0.943 -0.241 1.00 0.00 C ATOM 613 NE ARG A 45 -5.511 2.251 -0.733 1.00 0.00 N ATOM 614 CZ ARG A 45 -6.313 3.086 -1.334 1.00 0.00 C ATOM 615 NH1 ARG A 45 -7.338 3.581 -0.697 1.00 0.00 N ATOM 616 NH2 ARG A 45 -6.088 3.429 -2.573 1.00 0.00 N ATOM 0 H ARG A 45 -3.829 -3.525 -1.699 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.115 -2.145 0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.326 -1.147 -1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.987 -1.364 -1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.861 -0.266 1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.914 0.519 -0.133 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.684 0.494 -0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.631 1.092 0.657 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.529 2.493 -0.600 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.513 3.315 0.272 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.964 4.234 -1.168 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.285 3.044 -3.071 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.715 4.082 -3.043 1.00 0.00 H new ATOM 630 N LYS A 46 -6.040 -3.639 1.528 1.00 0.00 N ATOM 631 CA LYS A 46 -7.222 -4.482 1.858 1.00 0.00 C ATOM 632 C LYS A 46 -8.429 -4.012 1.044 1.00 0.00 C ATOM 633 O LYS A 46 -9.047 -3.012 1.352 1.00 0.00 O ATOM 634 CB LYS A 46 -7.536 -4.360 3.351 1.00 0.00 C ATOM 635 CG LYS A 46 -8.608 -5.382 3.733 1.00 0.00 C ATOM 636 CD LYS A 46 -9.106 -5.096 5.151 1.00 0.00 C ATOM 637 CE LYS A 46 -10.330 -5.965 5.448 1.00 0.00 C ATOM 638 NZ LYS A 46 -11.008 -5.464 6.676 1.00 0.00 N ATOM 0 H LYS A 46 -5.486 -3.336 2.329 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.003 -5.522 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.633 -4.528 3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.882 -3.352 3.579 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.438 -5.334 3.028 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.200 -6.391 3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.316 -5.302 5.874 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.363 -4.041 5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.019 -5.942 4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.028 -7.003 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.840 -6.054 6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.349 -5.508 7.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.309 -4.480 6.529 1.00 0.00 H new ATOM 652 N LYS A 47 -8.770 -4.726 0.006 1.00 0.00 N ATOM 653 CA LYS A 47 -9.937 -4.320 -0.828 1.00 0.00 C ATOM 654 C LYS A 47 -9.891 -2.810 -1.070 1.00 0.00 C ATOM 655 O LYS A 47 -10.667 -2.058 -0.514 1.00 0.00 O ATOM 656 CB LYS A 47 -11.234 -4.680 -0.098 1.00 0.00 C ATOM 657 CG LYS A 47 -11.088 -6.055 0.555 1.00 0.00 C ATOM 658 CD LYS A 47 -12.153 -7.002 -0.002 1.00 0.00 C ATOM 659 CE LYS A 47 -13.537 -6.540 0.457 1.00 0.00 C ATOM 660 NZ LYS A 47 -14.267 -7.688 1.068 1.00 0.00 N ATOM 0 H LYS A 47 -8.291 -5.573 -0.301 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.900 -4.842 -1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.458 -3.928 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -12.069 -4.685 -0.799 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -10.093 -6.457 0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -11.193 -5.968 1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.106 -7.019 -1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.965 -8.019 0.341 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -13.440 -5.730 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -14.100 -6.146 -0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.208 -7.374 1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -14.371 -8.447 0.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -13.732 -8.044 1.886 1.00 0.00 H new ATOM 674 N LYS A 48 -8.986 -2.360 -1.895 1.00 0.00 N ATOM 675 CA LYS A 48 -8.890 -0.899 -2.172 1.00 0.00 C ATOM 676 C LYS A 48 -8.954 -0.125 -0.854 1.00 0.00 C ATOM 677 O LYS A 48 -8.616 -0.645 0.192 1.00 0.00 O ATOM 678 CB LYS A 48 -10.053 -0.473 -3.071 1.00 0.00 C ATOM 679 CG LYS A 48 -10.170 -1.442 -4.249 1.00 0.00 C ATOM 680 CD LYS A 48 -11.108 -0.852 -5.304 1.00 0.00 C ATOM 681 CE LYS A 48 -10.825 -1.502 -6.660 1.00 0.00 C ATOM 682 NZ LYS A 48 -11.660 -0.851 -7.708 1.00 0.00 N ATOM 0 H LYS A 48 -8.309 -2.941 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.946 -0.685 -2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.982 -0.463 -2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.892 0.541 -3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.187 -1.624 -4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.551 -2.404 -3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.146 -1.020 -5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -10.966 0.227 -5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -9.768 -1.403 -6.909 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.044 -2.569 -6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.467 -1.293 -8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.666 -0.967 -7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -11.430 0.162 -7.755 1.00 0.00 H new HETATM 696 N NH2 A 49 -9.380 1.108 -0.859 1.00 0.00 N TER 699 NH2 A 49