USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 244 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0764 X(o=-0.076,f=-0.4) USER MOD Single : A 23 TYR OH : rot 172:sc= -0.865 USER MOD Single : A 25 GLN : amide:sc= -8.89! C(o=-8.9!,f=-8.9!) USER MOD Single : A 32 HIS : no HD1:sc= -0.389 X(o=-0.39,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 8.265 -4.911 0.808 1.00 0.00 N ATOM 54 CA CYS A 5 9.679 -4.581 0.749 1.00 0.00 C ATOM 55 C CYS A 5 9.867 -3.453 -0.268 1.00 0.00 C ATOM 56 O CYS A 5 10.357 -3.684 -1.372 1.00 0.00 O ATOM 57 CB CYS A 5 10.532 -5.804 0.409 1.00 0.00 C ATOM 58 SG CYS A 5 12.338 -5.507 0.421 1.00 0.00 S ATOM 0 HA CYS A 5 10.018 -4.245 1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.304 -6.598 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.244 -6.167 -0.578 1.00 0.00 H new ATOM 63 N PRO A 6 9.457 -2.226 0.152 1.00 0.00 N ATOM 64 CA PRO A 6 9.575 -1.062 -0.710 1.00 0.00 C ATOM 65 C PRO A 6 11.027 -0.587 -0.793 1.00 0.00 C ATOM 66 O PRO A 6 11.891 -1.092 -0.078 1.00 0.00 O ATOM 67 CB PRO A 6 8.645 -0.026 -0.101 1.00 0.00 C ATOM 68 CG PRO A 6 8.397 -0.477 1.330 1.00 0.00 C ATOM 69 CD PRO A 6 8.872 -1.916 1.453 1.00 0.00 C ATOM 0 HA PRO A 6 9.294 -1.272 -1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.096 0.966 -0.125 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.710 0.035 -0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.933 0.163 2.031 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.338 -0.402 1.576 1.00 0.00 H new ATOM 0 HD2 PRO A 6 9.605 -2.024 2.253 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.045 -2.587 1.686 1.00 0.00 H new ATOM 77 N PRO A 7 11.256 0.404 -1.696 1.00 0.00 N ATOM 78 CA PRO A 7 12.589 0.953 -1.882 1.00 0.00 C ATOM 79 C PRO A 7 12.969 1.875 -0.721 1.00 0.00 C ATOM 80 O PRO A 7 12.413 2.963 -0.580 1.00 0.00 O ATOM 81 CB PRO A 7 12.534 1.674 -3.219 1.00 0.00 C ATOM 82 CG PRO A 7 11.059 1.898 -3.512 1.00 0.00 C ATOM 83 CD PRO A 7 10.257 1.026 -2.560 1.00 0.00 C ATOM 0 HA PRO A 7 13.363 0.186 -1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 7 13.071 2.621 -3.174 1.00 0.00 H new ATOM 0 HB3 PRO A 7 13.002 1.079 -4.003 1.00 0.00 H new ATOM 0 HG2 PRO A 7 10.799 2.948 -3.379 1.00 0.00 H new ATOM 0 HG3 PRO A 7 10.832 1.642 -4.547 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.548 1.619 -1.982 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.680 0.276 -3.101 1.00 0.00 H new ATOM 91 N GLY A 8 13.914 1.406 0.080 1.00 0.00 N ATOM 92 CA GLY A 8 14.375 2.174 1.224 1.00 0.00 C ATOM 93 C GLY A 8 15.463 1.418 1.990 1.00 0.00 C ATOM 94 O GLY A 8 15.187 0.796 3.014 1.00 0.00 O ATOM 0 H GLY A 8 14.373 0.503 -0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 8 14.763 3.136 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 8 13.536 2.383 1.888 1.00 0.00 H new ATOM 98 N GLN A 9 16.676 1.498 1.463 1.00 0.00 N ATOM 99 CA GLN A 9 17.807 0.829 2.084 1.00 0.00 C ATOM 100 C GLN A 9 18.977 1.802 2.244 1.00 0.00 C ATOM 101 O GLN A 9 19.164 2.694 1.419 1.00 0.00 O ATOM 102 CB GLN A 9 18.224 -0.404 1.280 1.00 0.00 C ATOM 103 CG GLN A 9 18.578 -0.025 -0.160 1.00 0.00 C ATOM 104 CD GLN A 9 17.660 -0.738 -1.155 1.00 0.00 C ATOM 105 OE1 GLN A 9 16.600 -0.254 -1.517 1.00 0.00 O ATOM 106 NE2 GLN A 9 18.125 -1.910 -1.576 1.00 0.00 N ATOM 0 H GLN A 9 16.900 2.016 0.613 1.00 0.00 H new ATOM 0 HA GLN A 9 17.504 0.490 3.075 1.00 0.00 H new ATOM 0 HB2 GLN A 9 19.081 -0.880 1.756 1.00 0.00 H new ATOM 0 HB3 GLN A 9 17.414 -1.133 1.279 1.00 0.00 H new ATOM 0 HG2 GLN A 9 18.491 1.054 -0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 9 19.616 -0.288 -0.364 1.00 0.00 H new ATOM 0 HE21 GLN A 9 19.021 -2.256 -1.232 1.00 0.00 H new ATOM 0 HE22 GLN A 9 17.586 -2.463 -2.243 1.00 0.00 H new ATOM 115 N PHE A 10 19.734 1.596 3.312 1.00 0.00 N ATOM 116 CA PHE A 10 20.881 2.444 3.590 1.00 0.00 C ATOM 117 C PHE A 10 21.785 1.812 4.650 1.00 0.00 C ATOM 118 O PHE A 10 21.757 0.599 4.852 1.00 0.00 O ATOM 119 CB PHE A 10 20.337 3.770 4.126 1.00 0.00 C ATOM 120 CG PHE A 10 19.628 3.652 5.476 1.00 0.00 C ATOM 121 CD1 PHE A 10 19.376 2.425 6.007 1.00 0.00 C ATOM 122 CD2 PHE A 10 19.248 4.773 6.145 1.00 0.00 C ATOM 123 CE1 PHE A 10 18.718 2.315 7.261 1.00 0.00 C ATOM 124 CE2 PHE A 10 18.590 4.663 7.399 1.00 0.00 C ATOM 125 CZ PHE A 10 18.339 3.437 7.930 1.00 0.00 C ATOM 0 H PHE A 10 19.576 0.855 3.995 1.00 0.00 H new ATOM 0 HA PHE A 10 21.470 2.582 2.684 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.161 4.477 4.221 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.642 4.187 3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 10 19.676 1.534 5.475 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.446 5.747 5.723 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.519 1.341 7.683 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.289 5.554 7.931 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.838 3.354 8.883 1.00 0.00 H new ATOM 135 N ARG A 11 22.566 2.663 5.299 1.00 0.00 N ATOM 136 CA ARG A 11 23.478 2.203 6.333 1.00 0.00 C ATOM 137 C ARG A 11 23.085 2.795 7.688 1.00 0.00 C ATOM 138 O ARG A 11 23.837 2.691 8.656 1.00 0.00 O ATOM 139 CB ARG A 11 24.920 2.597 6.011 1.00 0.00 C ATOM 140 CG ARG A 11 25.807 1.359 5.863 1.00 0.00 C ATOM 141 CD ARG A 11 26.324 0.889 7.224 1.00 0.00 C ATOM 142 NE ARG A 11 27.248 -0.254 7.047 1.00 0.00 N ATOM 143 CZ ARG A 11 27.622 -1.085 8.042 1.00 0.00 C ATOM 144 NH1 ARG A 11 27.154 -0.908 9.296 1.00 0.00 N ATOM 145 NH2 ARG A 11 28.453 -2.075 7.771 1.00 0.00 N ATOM 0 H ARG A 11 22.586 3.669 5.129 1.00 0.00 H new ATOM 0 HA ARG A 11 23.412 1.116 6.374 1.00 0.00 H new ATOM 0 HB2 ARG A 11 24.945 3.179 5.089 1.00 0.00 H new ATOM 0 HB3 ARG A 11 25.311 3.237 6.802 1.00 0.00 H new ATOM 0 HG2 ARG A 11 25.242 0.557 5.388 1.00 0.00 H new ATOM 0 HG3 ARG A 11 26.649 1.586 5.209 1.00 0.00 H new ATOM 0 HD2 ARG A 11 26.837 1.707 7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.488 0.596 7.859 1.00 0.00 H new ATOM 0 HE ARG A 11 27.625 -0.424 6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 11 26.512 -0.141 9.497 1.00 0.00 H new ATOM 0 HH12 ARG A 11 27.442 -1.541 10.042 1.00 0.00 H new ATOM 0 HH21 ARG A 11 28.802 -2.202 6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 11 28.746 -2.712 8.512 1.00 0.00 H new ATOM 158 N CYS A 12 21.908 3.403 7.714 1.00 0.00 N ATOM 159 CA CYS A 12 21.407 4.011 8.934 1.00 0.00 C ATOM 160 C CYS A 12 21.878 5.466 8.975 1.00 0.00 C ATOM 161 O CYS A 12 22.521 5.888 9.935 1.00 0.00 O ATOM 162 CB CYS A 12 21.847 3.234 10.176 1.00 0.00 C ATOM 163 SG CYS A 12 20.723 3.382 11.613 1.00 0.00 S ATOM 0 H CYS A 12 21.287 3.487 6.909 1.00 0.00 H new ATOM 0 HA CYS A 12 20.317 3.983 8.936 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.941 2.180 9.913 1.00 0.00 H new ATOM 0 HB3 CYS A 12 22.838 3.579 10.471 1.00 0.00 H new ATOM 168 N SER A 13 21.541 6.194 7.920 1.00 0.00 N ATOM 169 CA SER A 13 21.922 7.592 7.823 1.00 0.00 C ATOM 170 C SER A 13 20.776 8.406 7.219 1.00 0.00 C ATOM 171 O SER A 13 20.935 9.592 6.932 1.00 0.00 O ATOM 172 CB SER A 13 23.191 7.761 6.986 1.00 0.00 C ATOM 173 OG SER A 13 23.152 6.981 5.794 1.00 0.00 O ATOM 0 H SER A 13 21.008 5.841 7.125 1.00 0.00 H new ATOM 0 HA SER A 13 22.131 7.959 8.828 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.317 8.812 6.727 1.00 0.00 H new ATOM 0 HB3 SER A 13 24.058 7.472 7.580 1.00 0.00 H new ATOM 0 HG SER A 13 23.979 7.118 5.286 1.00 0.00 H new ATOM 179 N GLU A 14 19.646 7.737 7.043 1.00 0.00 N ATOM 180 CA GLU A 14 18.473 8.384 6.479 1.00 0.00 C ATOM 181 C GLU A 14 17.363 7.357 6.242 1.00 0.00 C ATOM 182 O GLU A 14 17.526 6.435 5.445 1.00 0.00 O ATOM 183 CB GLU A 14 18.824 9.120 5.184 1.00 0.00 C ATOM 184 CG GLU A 14 19.703 8.254 4.281 1.00 0.00 C ATOM 185 CD GLU A 14 20.252 9.067 3.106 1.00 0.00 C ATOM 186 OE1 GLU A 14 19.550 9.939 2.574 1.00 0.00 O ATOM 187 OE2 GLU A 14 21.455 8.766 2.750 1.00 0.00 O ATOM 0 H GLU A 14 19.518 6.753 7.281 1.00 0.00 H new ATOM 0 HA GLU A 14 18.111 9.124 7.193 1.00 0.00 H new ATOM 0 HB2 GLU A 14 17.909 9.390 4.656 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.343 10.049 5.419 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.529 7.841 4.860 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.124 7.410 3.905 1.00 0.00 H new ATOM 195 N PRO A 15 16.231 7.558 6.968 1.00 0.00 N ATOM 196 CA PRO A 15 15.095 6.661 6.845 1.00 0.00 C ATOM 197 C PRO A 15 14.341 6.907 5.537 1.00 0.00 C ATOM 198 O PRO A 15 13.734 7.961 5.354 1.00 0.00 O ATOM 199 CB PRO A 15 14.247 6.929 8.078 1.00 0.00 C ATOM 200 CG PRO A 15 14.694 8.283 8.605 1.00 0.00 C ATOM 201 CD PRO A 15 16.003 8.640 7.921 1.00 0.00 C ATOM 0 HA PRO A 15 15.390 5.613 6.800 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.186 6.938 7.828 1.00 0.00 H new ATOM 0 HB3 PRO A 15 14.391 6.151 8.828 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.938 9.041 8.401 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.826 8.247 9.686 1.00 0.00 H new ATOM 0 HD2 PRO A 15 15.936 9.604 7.417 1.00 0.00 H new ATOM 0 HD3 PRO A 15 16.819 8.712 8.640 1.00 0.00 H new ATOM 209 N PRO A 16 14.405 5.890 4.636 1.00 0.00 N ATOM 210 CA PRO A 16 13.736 5.985 3.350 1.00 0.00 C ATOM 211 C PRO A 16 12.225 5.800 3.503 1.00 0.00 C ATOM 212 O PRO A 16 11.453 6.717 3.227 1.00 0.00 O ATOM 213 CB PRO A 16 14.382 4.912 2.490 1.00 0.00 C ATOM 214 CG PRO A 16 15.056 3.952 3.457 1.00 0.00 C ATOM 215 CD PRO A 16 15.114 4.627 4.818 1.00 0.00 C ATOM 0 HA PRO A 16 13.848 6.966 2.889 1.00 0.00 H new ATOM 0 HB2 PRO A 16 13.637 4.397 1.884 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.107 5.347 1.802 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.499 3.017 3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 16 16.059 3.703 3.111 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.640 4.014 5.585 1.00 0.00 H new ATOM 0 HD3 PRO A 16 16.144 4.793 5.134 1.00 0.00 H new ATOM 223 N GLY A 17 11.849 4.608 3.942 1.00 0.00 N ATOM 224 CA GLY A 17 10.444 4.291 4.135 1.00 0.00 C ATOM 225 C GLY A 17 10.264 3.247 5.239 1.00 0.00 C ATOM 226 O GLY A 17 10.552 2.068 5.036 1.00 0.00 O ATOM 0 H GLY A 17 12.493 3.850 4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.895 5.197 4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.021 3.917 3.203 1.00 0.00 H new ATOM 230 N ALA A 18 9.790 3.717 6.383 1.00 0.00 N ATOM 231 CA ALA A 18 9.568 2.838 7.519 1.00 0.00 C ATOM 232 C ALA A 18 8.673 1.674 7.091 1.00 0.00 C ATOM 233 O ALA A 18 7.575 1.886 6.579 1.00 0.00 O ATOM 234 CB ALA A 18 8.968 3.640 8.675 1.00 0.00 C ATOM 0 H ALA A 18 9.553 4.695 6.548 1.00 0.00 H new ATOM 0 HA ALA A 18 10.511 2.417 7.868 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.801 2.981 9.527 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.655 4.436 8.961 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.019 4.075 8.362 1.00 0.00 H new ATOM 240 N HIS A 19 9.176 0.469 7.315 1.00 0.00 N ATOM 241 CA HIS A 19 8.435 -0.729 6.959 1.00 0.00 C ATOM 242 C HIS A 19 9.275 -1.967 7.282 1.00 0.00 C ATOM 243 O HIS A 19 9.960 -2.501 6.411 1.00 0.00 O ATOM 244 CB HIS A 19 7.992 -0.679 5.496 1.00 0.00 C ATOM 245 CG HIS A 19 6.508 -0.874 5.297 1.00 0.00 C ATOM 246 ND1 HIS A 19 5.978 -1.962 4.626 1.00 0.00 N ATOM 247 CD2 HIS A 19 5.448 -0.109 5.687 1.00 0.00 C ATOM 248 CE1 HIS A 19 4.658 -1.847 4.619 1.00 0.00 C ATOM 249 NE2 HIS A 19 4.331 -0.697 5.276 1.00 0.00 N ATOM 0 H HIS A 19 10.088 0.297 7.739 1.00 0.00 H new ATOM 0 HA HIS A 19 7.523 -0.786 7.553 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.282 0.282 5.072 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.527 -1.448 4.938 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.507 0.818 6.237 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.963 -2.542 4.172 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.385 -0.347 5.427 1.00 0.00 H new ATOM 257 N GLY A 20 9.194 -2.387 8.536 1.00 0.00 N ATOM 258 CA GLY A 20 9.938 -3.551 8.984 1.00 0.00 C ATOM 259 C GLY A 20 9.661 -4.759 8.087 1.00 0.00 C ATOM 260 O GLY A 20 10.408 -5.735 8.105 1.00 0.00 O ATOM 0 H GLY A 20 8.624 -1.942 9.256 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.005 -3.328 8.980 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.665 -3.787 10.012 1.00 0.00 H new ATOM 264 N GLU A 21 8.584 -4.652 7.322 1.00 0.00 N ATOM 265 CA GLU A 21 8.198 -5.723 6.419 1.00 0.00 C ATOM 266 C GLU A 21 9.434 -6.311 5.735 1.00 0.00 C ATOM 267 O GLU A 21 9.510 -7.519 5.513 1.00 0.00 O ATOM 268 CB GLU A 21 7.182 -5.231 5.387 1.00 0.00 C ATOM 269 CG GLU A 21 6.048 -6.242 5.208 1.00 0.00 C ATOM 270 CD GLU A 21 4.985 -6.073 6.295 1.00 0.00 C ATOM 271 OE1 GLU A 21 4.553 -4.943 6.569 1.00 0.00 O ATOM 272 OE2 GLU A 21 4.607 -7.167 6.863 1.00 0.00 O ATOM 0 H GLU A 21 7.967 -3.840 7.309 1.00 0.00 H new ATOM 0 HA GLU A 21 7.721 -6.510 7.003 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.772 -4.272 5.704 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.680 -5.065 4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.593 -6.113 4.226 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.450 -7.255 5.242 1.00 0.00 H new ATOM 280 N CYS A 22 10.372 -5.430 5.419 1.00 0.00 N ATOM 281 CA CYS A 22 11.600 -5.847 4.765 1.00 0.00 C ATOM 282 C CYS A 22 12.782 -5.297 5.566 1.00 0.00 C ATOM 283 O CYS A 22 13.434 -6.035 6.303 1.00 0.00 O ATOM 284 CB CYS A 22 11.643 -5.397 3.303 1.00 0.00 C ATOM 285 SG CYS A 22 13.054 -6.052 2.339 1.00 0.00 S ATOM 0 H CYS A 22 10.306 -4.429 5.604 1.00 0.00 H new ATOM 0 HA CYS A 22 11.652 -6.936 4.744 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.716 -5.701 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 22 11.676 -4.308 3.274 1.00 0.00 H new ATOM 290 N TYR A 23 13.022 -4.005 5.395 1.00 0.00 N ATOM 291 CA TYR A 23 14.113 -3.348 6.093 1.00 0.00 C ATOM 292 C TYR A 23 13.657 -2.826 7.457 1.00 0.00 C ATOM 293 O TYR A 23 12.485 -2.502 7.641 1.00 0.00 O ATOM 294 CB TYR A 23 14.520 -2.161 5.217 1.00 0.00 C ATOM 295 CG TYR A 23 15.907 -2.300 4.586 1.00 0.00 C ATOM 296 CD1 TYR A 23 16.138 -3.274 3.636 1.00 0.00 C ATOM 297 CD2 TYR A 23 16.927 -1.451 4.966 1.00 0.00 C ATOM 298 CE1 TYR A 23 17.443 -3.405 3.042 1.00 0.00 C ATOM 299 CE2 TYR A 23 18.232 -1.582 4.372 1.00 0.00 C ATOM 300 CZ TYR A 23 18.426 -2.553 3.439 1.00 0.00 C ATOM 301 OH TYR A 23 19.659 -2.676 2.878 1.00 0.00 O ATOM 0 H TYR A 23 12.479 -3.396 4.783 1.00 0.00 H new ATOM 0 HA TYR A 23 14.934 -4.045 6.262 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.782 -2.038 4.424 1.00 0.00 H new ATOM 0 HB3 TYR A 23 14.495 -1.253 5.819 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.340 -3.938 3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 23 16.746 -0.688 5.709 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.637 -4.163 2.298 1.00 0.00 H new ATOM 0 HE2 TYR A 23 19.039 -0.924 4.661 1.00 0.00 H new ATOM 0 HH TYR A 23 20.223 -1.925 3.159 1.00 0.00 H new ATOM 311 N PRO A 24 14.632 -2.761 8.403 1.00 0.00 N ATOM 312 CA PRO A 24 14.343 -2.284 9.745 1.00 0.00 C ATOM 313 C PRO A 24 14.175 -0.764 9.762 1.00 0.00 C ATOM 314 O PRO A 24 14.597 -0.100 10.708 1.00 0.00 O ATOM 315 CB PRO A 24 15.510 -2.763 10.592 1.00 0.00 C ATOM 316 CG PRO A 24 16.630 -3.084 9.616 1.00 0.00 C ATOM 317 CD PRO A 24 16.031 -3.136 8.220 1.00 0.00 C ATOM 0 HA PRO A 24 13.401 -2.669 10.135 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.819 -1.995 11.302 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.235 -3.643 11.174 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.411 -2.325 9.668 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.094 -4.037 9.868 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.540 -2.448 7.545 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.121 -4.132 7.787 1.00 0.00 H new ATOM 325 N GLN A 25 13.557 -0.256 8.706 1.00 0.00 N ATOM 326 CA GLN A 25 13.328 1.174 8.588 1.00 0.00 C ATOM 327 C GLN A 25 12.482 1.674 9.760 1.00 0.00 C ATOM 328 O GLN A 25 12.521 2.856 10.099 1.00 0.00 O ATOM 329 CB GLN A 25 12.668 1.515 7.251 1.00 0.00 C ATOM 330 CG GLN A 25 13.570 1.122 6.078 1.00 0.00 C ATOM 331 CD GLN A 25 12.826 0.218 5.093 1.00 0.00 C ATOM 332 OE1 GLN A 25 12.282 -0.814 5.448 1.00 0.00 O ATOM 333 NE2 GLN A 25 12.832 0.663 3.840 1.00 0.00 N ATOM 0 H GLN A 25 13.208 -0.810 7.924 1.00 0.00 H new ATOM 0 HA GLN A 25 14.293 1.681 8.619 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.713 0.996 7.170 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.455 2.583 7.209 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.916 2.019 5.564 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.455 0.608 6.452 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.307 1.536 3.611 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.361 0.131 3.108 1.00 0.00 H new ATOM 342 N ASP A 26 11.737 0.750 10.348 1.00 0.00 N ATOM 343 CA ASP A 26 10.883 1.082 11.476 1.00 0.00 C ATOM 344 C ASP A 26 11.751 1.531 12.653 1.00 0.00 C ATOM 345 O ASP A 26 11.289 2.264 13.526 1.00 0.00 O ATOM 346 CB ASP A 26 10.068 -0.132 11.926 1.00 0.00 C ATOM 347 CG ASP A 26 9.350 0.033 13.267 1.00 0.00 C ATOM 348 OD1 ASP A 26 8.773 1.091 13.557 1.00 0.00 O ATOM 349 OD2 ASP A 26 9.400 -0.998 14.042 1.00 0.00 O ATOM 0 H ASP A 26 11.707 -0.229 10.064 1.00 0.00 H new ATOM 0 HA ASP A 26 10.205 1.876 11.163 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.327 -0.358 11.159 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.733 -0.994 11.990 1.00 0.00 H new ATOM 355 N TRP A 27 12.994 1.073 12.639 1.00 0.00 N ATOM 356 CA TRP A 27 13.931 1.418 13.694 1.00 0.00 C ATOM 357 C TRP A 27 14.111 2.937 13.688 1.00 0.00 C ATOM 358 O TRP A 27 14.322 3.545 14.736 1.00 0.00 O ATOM 359 CB TRP A 27 15.249 0.659 13.527 1.00 0.00 C ATOM 360 CG TRP A 27 15.164 -0.825 13.890 1.00 0.00 C ATOM 361 CD1 TRP A 27 14.396 -1.768 13.329 1.00 0.00 C ATOM 362 CD2 TRP A 27 15.908 -1.501 14.926 1.00 0.00 C ATOM 363 NE1 TRP A 27 14.589 -2.998 13.924 1.00 0.00 N ATOM 364 CE2 TRP A 27 15.538 -2.830 14.926 1.00 0.00 C ATOM 365 CE3 TRP A 27 16.862 -1.005 15.832 1.00 0.00 C ATOM 366 CZ2 TRP A 27 16.073 -3.774 15.811 1.00 0.00 C ATOM 367 CZ3 TRP A 27 17.386 -1.961 16.710 1.00 0.00 C ATOM 368 CH2 TRP A 27 17.025 -3.304 16.723 1.00 0.00 C ATOM 0 H TRP A 27 13.374 0.466 11.913 1.00 0.00 H new ATOM 0 HA TRP A 27 13.544 1.117 14.667 1.00 0.00 H new ATOM 0 HB2 TRP A 27 15.581 0.751 12.493 1.00 0.00 H new ATOM 0 HB3 TRP A 27 16.010 1.131 14.149 1.00 0.00 H new ATOM 0 HD1 TRP A 27 13.711 -1.588 12.513 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.122 -3.870 13.675 1.00 0.00 H new ATOM 0 HE3 TRP A 27 17.166 0.031 15.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.767 -4.810 15.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 18.123 -1.632 17.428 1.00 0.00 H new ATOM 0 HH2 TRP A 27 17.477 -3.981 17.433 1.00 0.00 H new ATOM 379 N LEU A 28 14.021 3.507 12.495 1.00 0.00 N ATOM 380 CA LEU A 28 14.172 4.944 12.339 1.00 0.00 C ATOM 381 C LEU A 28 12.928 5.645 12.888 1.00 0.00 C ATOM 382 O LEU A 28 11.848 5.057 12.934 1.00 0.00 O ATOM 383 CB LEU A 28 14.483 5.295 10.883 1.00 0.00 C ATOM 384 CG LEU A 28 15.750 4.667 10.298 1.00 0.00 C ATOM 385 CD1 LEU A 28 15.404 3.520 9.346 1.00 0.00 C ATOM 386 CD2 LEU A 28 16.626 5.725 9.625 1.00 0.00 C ATOM 0 H LEU A 28 13.845 3.000 11.628 1.00 0.00 H new ATOM 0 HA LEU A 28 15.023 5.303 12.918 1.00 0.00 H new ATOM 0 HB2 LEU A 28 13.635 4.994 10.268 1.00 0.00 H new ATOM 0 HB3 LEU A 28 14.567 6.379 10.801 1.00 0.00 H new ATOM 0 HG LEU A 28 16.330 4.242 11.117 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.322 3.091 8.944 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.851 2.752 9.887 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.792 3.899 8.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.520 5.252 9.218 1.00 0.00 H new ATOM 0 HD22 LEU A 28 16.068 6.200 8.819 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.916 6.478 10.358 1.00 0.00 H new ATOM 398 N CYS A 29 13.120 6.893 13.291 1.00 0.00 N ATOM 399 CA CYS A 29 12.027 7.680 13.835 1.00 0.00 C ATOM 400 C CYS A 29 11.178 6.772 14.727 1.00 0.00 C ATOM 401 O CYS A 29 10.140 6.270 14.298 1.00 0.00 O ATOM 402 CB CYS A 29 11.195 8.334 12.729 1.00 0.00 C ATOM 403 SG CYS A 29 11.481 10.128 12.512 1.00 0.00 S ATOM 0 H CYS A 29 14.016 7.378 13.251 1.00 0.00 H new ATOM 0 HA CYS A 29 12.428 8.500 14.431 1.00 0.00 H new ATOM 0 HB2 CYS A 29 11.409 7.830 11.787 1.00 0.00 H new ATOM 0 HB3 CYS A 29 10.139 8.172 12.945 1.00 0.00 H new ATOM 408 N ASP A 30 11.650 6.589 15.951 1.00 0.00 N ATOM 409 CA ASP A 30 10.947 5.750 16.907 1.00 0.00 C ATOM 410 C ASP A 30 10.951 6.431 18.276 1.00 0.00 C ATOM 411 O ASP A 30 9.894 6.683 18.851 1.00 0.00 O ATOM 412 CB ASP A 30 11.632 4.390 17.053 1.00 0.00 C ATOM 413 CG ASP A 30 13.160 4.436 17.100 1.00 0.00 C ATOM 414 OD1 ASP A 30 13.729 5.220 16.310 1.00 0.00 O ATOM 415 OD2 ASP A 30 13.726 3.687 17.926 1.00 0.00 O ATOM 0 H ASP A 30 12.511 7.007 16.303 1.00 0.00 H new ATOM 0 HA ASP A 30 9.929 5.604 16.544 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.270 3.914 17.964 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.328 3.756 16.220 1.00 0.00 H new ATOM 420 N GLY A 31 12.153 6.711 18.759 1.00 0.00 N ATOM 421 CA GLY A 31 12.309 7.358 20.051 1.00 0.00 C ATOM 422 C GLY A 31 13.787 7.560 20.388 1.00 0.00 C ATOM 423 O GLY A 31 14.171 8.605 20.912 1.00 0.00 O ATOM 0 H GLY A 31 13.028 6.502 18.279 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.799 8.321 20.043 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.835 6.753 20.824 1.00 0.00 H new ATOM 427 N HIS A 32 14.578 6.545 20.073 1.00 0.00 N ATOM 428 CA HIS A 32 16.006 6.598 20.337 1.00 0.00 C ATOM 429 C HIS A 32 16.776 6.296 19.050 1.00 0.00 C ATOM 430 O HIS A 32 16.445 5.356 18.329 1.00 0.00 O ATOM 431 CB HIS A 32 16.382 5.661 21.486 1.00 0.00 C ATOM 432 CG HIS A 32 16.529 6.354 22.820 1.00 0.00 C ATOM 433 ND1 HIS A 32 16.624 5.664 24.016 1.00 0.00 N ATOM 434 CD2 HIS A 32 16.597 7.679 23.133 1.00 0.00 C ATOM 435 CE1 HIS A 32 16.743 6.546 24.998 1.00 0.00 C ATOM 436 NE2 HIS A 32 16.726 7.794 24.449 1.00 0.00 N ATOM 0 H HIS A 32 14.257 5.681 19.637 1.00 0.00 H new ATOM 0 HA HIS A 32 16.283 7.602 20.659 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.621 4.885 21.573 1.00 0.00 H new ATOM 0 HB3 HIS A 32 17.320 5.162 21.242 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.553 8.497 22.429 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.837 6.316 26.049 1.00 0.00 H new ATOM 0 HE2 HIS A 32 16.800 8.671 24.964 1.00 0.00 H new ATOM 444 N PRO A 33 17.817 7.134 18.793 1.00 0.00 N ATOM 445 CA PRO A 33 18.637 6.966 17.606 1.00 0.00 C ATOM 446 C PRO A 33 19.587 5.777 17.759 1.00 0.00 C ATOM 447 O PRO A 33 20.191 5.592 18.815 1.00 0.00 O ATOM 448 CB PRO A 33 19.365 8.290 17.440 1.00 0.00 C ATOM 449 CG PRO A 33 19.284 8.982 18.791 1.00 0.00 C ATOM 450 CD PRO A 33 18.238 8.258 19.624 1.00 0.00 C ATOM 0 HA PRO A 33 18.048 6.736 16.718 1.00 0.00 H new ATOM 0 HB2 PRO A 33 20.402 8.131 17.144 1.00 0.00 H new ATOM 0 HB3 PRO A 33 18.901 8.896 16.662 1.00 0.00 H new ATOM 0 HG2 PRO A 33 20.253 8.959 19.290 1.00 0.00 H new ATOM 0 HG3 PRO A 33 19.014 10.031 18.667 1.00 0.00 H new ATOM 0 HD2 PRO A 33 18.654 7.916 20.572 1.00 0.00 H new ATOM 0 HD3 PRO A 33 17.399 8.912 19.861 1.00 0.00 H new ATOM 458 N ASP A 34 19.690 5.001 16.690 1.00 0.00 N ATOM 459 CA ASP A 34 20.557 3.834 16.693 1.00 0.00 C ATOM 460 C ASP A 34 21.387 3.819 15.408 1.00 0.00 C ATOM 461 O ASP A 34 21.704 2.752 14.882 1.00 0.00 O ATOM 462 CB ASP A 34 19.740 2.542 16.744 1.00 0.00 C ATOM 463 CG ASP A 34 18.347 2.681 17.361 1.00 0.00 C ATOM 464 OD1 ASP A 34 18.289 2.836 18.600 1.00 0.00 O ATOM 465 OD2 ASP A 34 17.372 2.629 16.581 1.00 0.00 O ATOM 0 H ASP A 34 19.188 5.157 15.816 1.00 0.00 H new ATOM 0 HA ASP A 34 21.197 3.890 17.573 1.00 0.00 H new ATOM 0 HB2 ASP A 34 19.635 2.156 15.730 1.00 0.00 H new ATOM 0 HB3 ASP A 34 20.300 1.798 17.311 1.00 0.00 H new ATOM 470 N CYS A 35 21.717 5.013 14.939 1.00 0.00 N ATOM 471 CA CYS A 35 22.504 5.150 13.726 1.00 0.00 C ATOM 472 C CYS A 35 23.910 5.611 14.115 1.00 0.00 C ATOM 473 O CYS A 35 24.223 5.728 15.299 1.00 0.00 O ATOM 474 CB CYS A 35 21.846 6.106 12.729 1.00 0.00 C ATOM 475 SG CYS A 35 20.477 5.378 11.756 1.00 0.00 S ATOM 0 H CYS A 35 21.453 5.895 15.378 1.00 0.00 H new ATOM 0 HA CYS A 35 22.565 4.187 13.219 1.00 0.00 H new ATOM 0 HB2 CYS A 35 21.466 6.971 13.273 1.00 0.00 H new ATOM 0 HB3 CYS A 35 22.608 6.472 12.041 1.00 0.00 H new ATOM 480 N ASP A 36 24.720 5.859 13.096 1.00 0.00 N ATOM 481 CA ASP A 36 26.085 6.305 13.317 1.00 0.00 C ATOM 482 C ASP A 36 26.110 7.304 14.475 1.00 0.00 C ATOM 483 O ASP A 36 26.832 7.110 15.452 1.00 0.00 O ATOM 484 CB ASP A 36 26.644 7.004 12.076 1.00 0.00 C ATOM 485 CG ASP A 36 28.137 6.784 11.827 1.00 0.00 C ATOM 486 OD1 ASP A 36 28.967 6.942 12.735 1.00 0.00 O ATOM 487 OD2 ASP A 36 28.442 6.429 10.624 1.00 0.00 O ATOM 0 H ASP A 36 24.457 5.760 12.115 1.00 0.00 H new ATOM 0 HA ASP A 36 26.693 5.429 13.542 1.00 0.00 H new ATOM 0 HB2 ASP A 36 26.091 6.658 11.203 1.00 0.00 H new ATOM 0 HB3 ASP A 36 26.460 8.075 12.167 1.00 0.00 H new ATOM 493 N ASP A 37 25.313 8.352 14.327 1.00 0.00 N ATOM 494 CA ASP A 37 25.235 9.383 15.349 1.00 0.00 C ATOM 495 C ASP A 37 23.819 9.413 15.929 1.00 0.00 C ATOM 496 O ASP A 37 23.642 9.363 17.145 1.00 0.00 O ATOM 497 CB ASP A 37 25.536 10.764 14.763 1.00 0.00 C ATOM 498 CG ASP A 37 26.463 11.637 15.609 1.00 0.00 C ATOM 499 OD1 ASP A 37 27.694 11.582 15.471 1.00 0.00 O ATOM 500 OD2 ASP A 37 25.866 12.411 16.451 1.00 0.00 O ATOM 0 H ASP A 37 24.716 8.510 13.515 1.00 0.00 H new ATOM 0 HA ASP A 37 25.970 9.151 16.119 1.00 0.00 H new ATOM 0 HB2 ASP A 37 25.983 10.634 13.777 1.00 0.00 H new ATOM 0 HB3 ASP A 37 24.594 11.294 14.619 1.00 0.00 H new ATOM 506 N GLY A 38 22.848 9.496 15.031 1.00 0.00 N ATOM 507 CA GLY A 38 21.454 9.534 15.439 1.00 0.00 C ATOM 508 C GLY A 38 20.679 10.586 14.643 1.00 0.00 C ATOM 509 O GLY A 38 20.264 11.605 15.194 1.00 0.00 O ATOM 0 H GLY A 38 22.999 9.538 14.023 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.001 8.554 15.291 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.389 9.757 16.504 1.00 0.00 H new ATOM 513 N ARG A 39 20.507 10.304 13.360 1.00 0.00 N ATOM 514 CA ARG A 39 19.789 11.214 12.484 1.00 0.00 C ATOM 515 C ARG A 39 18.540 10.532 11.920 1.00 0.00 C ATOM 516 O ARG A 39 17.717 11.176 11.271 1.00 0.00 O ATOM 517 CB ARG A 39 20.675 11.678 11.327 1.00 0.00 C ATOM 518 CG ARG A 39 21.374 10.491 10.661 1.00 0.00 C ATOM 519 CD ARG A 39 22.291 10.959 9.529 1.00 0.00 C ATOM 520 NE ARG A 39 23.707 10.805 9.929 1.00 0.00 N ATOM 521 CZ ARG A 39 24.755 11.175 9.162 1.00 0.00 C ATOM 522 NH1 ARG A 39 24.553 11.725 7.946 1.00 0.00 N ATOM 523 NH2 ARG A 39 25.980 10.992 9.619 1.00 0.00 N ATOM 0 H ARG A 39 20.852 9.458 12.906 1.00 0.00 H new ATOM 0 HA ARG A 39 19.498 12.083 13.074 1.00 0.00 H new ATOM 0 HB2 ARG A 39 20.070 12.208 10.591 1.00 0.00 H new ATOM 0 HB3 ARG A 39 21.420 12.383 11.695 1.00 0.00 H new ATOM 0 HG2 ARG A 39 21.956 9.944 11.403 1.00 0.00 H new ATOM 0 HG3 ARG A 39 20.629 9.799 10.268 1.00 0.00 H new ATOM 0 HD2 ARG A 39 22.094 10.379 8.627 1.00 0.00 H new ATOM 0 HD3 ARG A 39 22.084 12.002 9.289 1.00 0.00 H new ATOM 0 HE ARG A 39 23.904 10.394 10.841 1.00 0.00 H new ATOM 0 HH11 ARG A 39 23.603 11.864 7.600 1.00 0.00 H new ATOM 0 HH12 ARG A 39 25.350 12.002 7.373 1.00 0.00 H new ATOM 0 HH21 ARG A 39 26.124 10.576 10.539 1.00 0.00 H new ATOM 0 HH22 ARG A 39 26.782 11.266 9.052 1.00 0.00 H new ATOM 536 N ASP A 40 18.439 9.239 12.186 1.00 0.00 N ATOM 537 CA ASP A 40 17.305 8.463 11.713 1.00 0.00 C ATOM 538 C ASP A 40 16.020 9.020 12.329 1.00 0.00 C ATOM 539 O ASP A 40 14.921 8.688 11.886 1.00 0.00 O ATOM 540 CB ASP A 40 17.431 6.995 12.127 1.00 0.00 C ATOM 541 CG ASP A 40 17.857 6.767 13.578 1.00 0.00 C ATOM 542 OD1 ASP A 40 19.057 6.979 13.858 1.00 0.00 O ATOM 543 OD2 ASP A 40 16.974 6.384 14.376 1.00 0.00 O ATOM 0 H ASP A 40 19.124 8.708 12.724 1.00 0.00 H new ATOM 0 HA ASP A 40 17.280 8.530 10.625 1.00 0.00 H new ATOM 0 HB2 ASP A 40 16.472 6.504 11.964 1.00 0.00 H new ATOM 0 HB3 ASP A 40 18.153 6.509 11.471 1.00 0.00 H new ATOM 548 N GLU A 41 16.200 9.856 13.340 1.00 0.00 N ATOM 549 CA GLU A 41 15.068 10.462 14.021 1.00 0.00 C ATOM 550 C GLU A 41 15.464 11.821 14.603 1.00 0.00 C ATOM 551 O GLU A 41 14.984 12.208 15.667 1.00 0.00 O ATOM 552 CB GLU A 41 14.525 9.536 15.111 1.00 0.00 C ATOM 553 CG GLU A 41 15.449 9.522 16.330 1.00 0.00 C ATOM 554 CD GLU A 41 15.262 8.241 17.146 1.00 0.00 C ATOM 555 OE1 GLU A 41 15.041 7.190 16.508 1.00 0.00 O ATOM 556 OE2 GLU A 41 15.344 8.343 18.389 1.00 0.00 O ATOM 0 H GLU A 41 17.113 10.128 13.705 1.00 0.00 H new ATOM 0 HA GLU A 41 14.272 10.619 13.293 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.529 9.864 15.409 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.423 8.525 14.716 1.00 0.00 H new ATOM 0 HG2 GLU A 41 16.486 9.602 16.005 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.243 10.390 16.957 1.00 0.00 H new ATOM 563 N TRP A 42 16.335 12.508 13.879 1.00 0.00 N ATOM 564 CA TRP A 42 16.800 13.815 14.309 1.00 0.00 C ATOM 565 C TRP A 42 15.575 14.665 14.649 1.00 0.00 C ATOM 566 O TRP A 42 15.179 14.755 15.810 1.00 0.00 O ATOM 567 CB TRP A 42 17.697 14.455 13.248 1.00 0.00 C ATOM 568 CG TRP A 42 18.245 15.829 13.641 1.00 0.00 C ATOM 569 CD1 TRP A 42 17.558 16.957 13.868 1.00 0.00 C ATOM 570 CD2 TRP A 42 19.631 16.175 13.847 1.00 0.00 C ATOM 571 NE1 TRP A 42 18.396 18.000 14.203 1.00 0.00 N ATOM 572 CE2 TRP A 42 19.697 17.510 14.190 1.00 0.00 C ATOM 573 CE3 TRP A 42 20.790 15.386 13.746 1.00 0.00 C ATOM 574 CZ2 TRP A 42 20.899 18.173 14.460 1.00 0.00 C ATOM 575 CZ3 TRP A 42 21.984 16.064 14.018 1.00 0.00 C ATOM 576 CH2 TRP A 42 22.068 17.407 14.365 1.00 0.00 C ATOM 0 H TRP A 42 16.731 12.184 12.997 1.00 0.00 H new ATOM 0 HA TRP A 42 17.421 13.729 15.200 1.00 0.00 H new ATOM 0 HB2 TRP A 42 18.534 13.787 13.043 1.00 0.00 H new ATOM 0 HB3 TRP A 42 17.133 14.552 12.321 1.00 0.00 H new ATOM 0 HD1 TRP A 42 16.483 17.039 13.797 1.00 0.00 H new ATOM 0 HE1 TRP A 42 18.113 18.956 14.420 1.00 0.00 H new ATOM 0 HE3 TRP A 42 20.761 14.340 13.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 20.924 19.219 14.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 22.905 15.504 13.954 1.00 0.00 H new ATOM 0 HH2 TRP A 42 23.030 17.858 14.560 1.00 0.00 H new ATOM 587 N GLY A 43 15.007 15.267 13.614 1.00 0.00 N ATOM 588 CA GLY A 43 13.834 16.107 13.788 1.00 0.00 C ATOM 589 C GLY A 43 12.575 15.258 13.979 1.00 0.00 C ATOM 590 O GLY A 43 11.580 15.453 13.283 1.00 0.00 O ATOM 0 H GLY A 43 15.337 15.190 12.652 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.973 16.757 14.652 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.713 16.753 12.919 1.00 0.00 H new ATOM 594 N CYS A 44 12.661 14.335 14.925 1.00 0.00 N ATOM 595 CA CYS A 44 11.542 13.456 15.216 1.00 0.00 C ATOM 596 C CYS A 44 11.146 13.651 16.681 1.00 0.00 C ATOM 597 O CYS A 44 9.962 13.664 17.012 1.00 0.00 O ATOM 598 CB CYS A 44 11.873 11.995 14.904 1.00 0.00 C ATOM 599 SG CYS A 44 10.522 11.055 14.105 1.00 0.00 S ATOM 0 H CYS A 44 13.489 14.177 15.500 1.00 0.00 H new ATOM 0 HA CYS A 44 10.699 13.713 14.575 1.00 0.00 H new ATOM 0 HB2 CYS A 44 12.749 11.966 14.256 1.00 0.00 H new ATOM 0 HB3 CYS A 44 12.146 11.493 15.832 1.00 0.00 H new