USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 Set 1.1: A 29 SER OG : rot -32:sc= 0.193 USER MOD Set 1.2: A 31 SER OG : rot 61:sc= 1.2 USER MOD Set 2.1: A 15 LYS NZ :NH3+ -143:sc= 0.922 (180deg=0) USER MOD Set 2.2: A 24 TYR OH : rot 165:sc= -1.21! USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -12.5! C(o=-12!,f=-15!) USER MOD Single : A 32 THR OG1 : rot 30:sc= 0.591 USER MOD Single : A 33 GLN : amide:sc= -0.322 X(o=-0.32,f=0) USER MOD Single : A 35 GLN : amide:sc= -1.42! C(o=-1.4!,f=-4.6!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.135 -2.456 -3.749 1.00 0.00 N ATOM 74 CA LEU A 9 6.884 -1.612 -2.824 1.00 0.00 C ATOM 75 C LEU A 9 8.058 -2.376 -2.221 1.00 0.00 C ATOM 76 O LEU A 9 7.950 -3.550 -1.865 1.00 0.00 O ATOM 77 CB LEU A 9 5.965 -1.103 -1.712 1.00 0.00 C ATOM 78 CG LEU A 9 4.598 -0.582 -2.155 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.796 -0.099 -0.957 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.759 0.535 -3.176 1.00 0.00 C ATOM 0 HA LEU A 9 7.276 -0.761 -3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.809 -1.912 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.481 -0.304 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 9 4.053 -1.401 -2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.826 0.268 -1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.650 -0.924 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.336 0.706 -0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.776 0.894 -3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.323 1.355 -2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.293 0.157 -4.048 1.00 0.00 H new ATOM 92 N PRO A 10 9.207 -1.695 -2.099 1.00 0.00 N ATOM 93 CA PRO A 10 10.424 -2.288 -1.536 1.00 0.00 C ATOM 94 C PRO A 10 10.303 -2.544 -0.037 1.00 0.00 C ATOM 95 O PRO A 10 9.380 -2.072 0.626 1.00 0.00 O ATOM 96 CB PRO A 10 11.495 -1.232 -1.813 1.00 0.00 C ATOM 97 CG PRO A 10 10.746 0.052 -1.909 1.00 0.00 C ATOM 98 CD PRO A 10 9.408 -0.293 -2.502 1.00 0.00 C ATOM 0 HA PRO A 10 10.644 -3.262 -1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.235 -1.200 -1.013 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.033 -1.446 -2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.631 0.511 -0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.278 0.768 -2.536 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.619 0.353 -2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.409 -0.183 -3.586 1.00 0.00 H new ATOM 106 N PRO A 11 11.257 -3.310 0.512 1.00 0.00 N ATOM 107 CA PRO A 11 11.280 -3.645 1.939 1.00 0.00 C ATOM 108 C PRO A 11 11.609 -2.440 2.812 1.00 0.00 C ATOM 109 O PRO A 11 12.755 -1.999 2.873 1.00 0.00 O ATOM 110 CB PRO A 11 12.389 -4.696 2.039 1.00 0.00 C ATOM 111 CG PRO A 11 13.281 -4.416 0.880 1.00 0.00 C ATOM 112 CD PRO A 11 12.388 -3.908 -0.218 1.00 0.00 C ATOM 0 HA PRO A 11 10.309 -3.994 2.291 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.928 -4.614 2.983 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.983 -5.706 1.991 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.038 -3.677 1.140 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.809 -5.317 0.568 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.897 -3.174 -0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.061 -4.714 -0.875 1.00 0.00 H new ATOM 120 N GLY A 12 10.593 -1.910 3.488 1.00 0.00 N ATOM 121 CA GLY A 12 10.795 -0.760 4.350 1.00 0.00 C ATOM 122 C GLY A 12 9.580 0.145 4.403 1.00 0.00 C ATOM 123 O GLY A 12 9.459 0.980 5.299 1.00 0.00 O ATOM 0 H GLY A 12 9.634 -2.257 3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.034 -1.102 5.357 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.654 -0.190 3.995 1.00 0.00 H new ATOM 127 N TRP A 13 8.678 -0.021 3.442 1.00 0.00 N ATOM 128 CA TRP A 13 7.467 0.790 3.382 1.00 0.00 C ATOM 129 C TRP A 13 6.428 0.289 4.379 1.00 0.00 C ATOM 130 O TRP A 13 6.549 -0.813 4.915 1.00 0.00 O ATOM 131 CB TRP A 13 6.886 0.772 1.968 1.00 0.00 C ATOM 132 CG TRP A 13 7.670 1.598 0.994 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.607 1.151 0.108 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.582 3.016 0.808 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.110 2.205 -0.616 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.496 3.359 -0.207 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.820 4.026 1.399 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.668 4.671 -0.641 1.00 0.00 C ATOM 139 CZ3 TRP A 13 6.992 5.328 0.967 1.00 0.00 C ATOM 140 CH2 TRP A 13 7.908 5.641 -0.045 1.00 0.00 C ATOM 0 H TRP A 13 8.762 -0.709 2.694 1.00 0.00 H new ATOM 0 HA TRP A 13 7.731 1.814 3.645 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.847 -0.257 1.612 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.860 1.137 2.000 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.909 0.120 -0.007 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.825 2.139 -1.341 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.110 3.794 2.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.376 4.914 -1.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.410 6.118 1.418 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.017 6.668 -0.361 1.00 0.00 H new ATOM 151 N ARG A 14 5.407 1.104 4.624 1.00 0.00 N ATOM 152 CA ARG A 14 4.347 0.743 5.557 1.00 0.00 C ATOM 153 C ARG A 14 3.041 1.445 5.195 1.00 0.00 C ATOM 154 O ARG A 14 2.987 2.671 5.102 1.00 0.00 O ATOM 155 CB ARG A 14 4.753 1.104 6.987 1.00 0.00 C ATOM 156 CG ARG A 14 5.497 -0.008 7.708 1.00 0.00 C ATOM 157 CD ARG A 14 6.116 0.487 9.006 1.00 0.00 C ATOM 158 NE ARG A 14 5.147 0.514 10.099 1.00 0.00 N ATOM 159 CZ ARG A 14 5.488 0.529 11.383 1.00 0.00 C ATOM 160 NH1 ARG A 14 6.766 0.520 11.732 1.00 0.00 N ATOM 161 NH2 ARG A 14 4.549 0.554 12.319 1.00 0.00 N ATOM 0 H ARG A 14 5.292 2.019 4.189 1.00 0.00 H new ATOM 0 HA ARG A 14 4.191 -0.334 5.491 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.381 1.994 6.963 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.859 1.360 7.556 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.811 -0.828 7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.278 -0.405 7.059 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.952 -0.158 9.278 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.521 1.488 8.856 1.00 0.00 H new ATOM 0 HE ARG A 14 4.155 0.522 9.864 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.491 0.502 11.014 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.025 0.532 12.718 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.564 0.562 12.053 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.812 0.565 13.305 1.00 0.00 H new ATOM 175 N LYS A 15 1.990 0.657 4.990 1.00 0.00 N ATOM 176 CA LYS A 15 0.684 1.202 4.638 1.00 0.00 C ATOM 177 C LYS A 15 -0.118 1.542 5.890 1.00 0.00 C ATOM 178 O LYS A 15 -0.513 0.655 6.646 1.00 0.00 O ATOM 179 CB LYS A 15 -0.093 0.203 3.777 1.00 0.00 C ATOM 180 CG LYS A 15 -1.557 0.564 3.597 1.00 0.00 C ATOM 181 CD LYS A 15 -2.118 -0.010 2.307 1.00 0.00 C ATOM 182 CE LYS A 15 -1.815 0.889 1.118 1.00 0.00 C ATOM 183 NZ LYS A 15 -2.852 0.770 0.055 1.00 0.00 N ATOM 0 H LYS A 15 2.017 -0.360 5.062 1.00 0.00 H new ATOM 0 HA LYS A 15 0.841 2.118 4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.379 0.137 2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.025 -0.785 4.231 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.132 0.189 4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.667 1.648 3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.695 -0.999 2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.196 -0.137 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.754 1.925 1.452 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.840 0.629 0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.400 0.830 -0.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.339 -0.144 0.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.542 1.542 0.155 1.00 0.00 H new ATOM 197 N ILE A 16 -0.357 2.832 6.100 1.00 0.00 N ATOM 198 CA ILE A 16 -1.116 3.288 7.259 1.00 0.00 C ATOM 199 C ILE A 16 -2.549 3.640 6.875 1.00 0.00 C ATOM 200 O ILE A 16 -2.826 3.994 5.729 1.00 0.00 O ATOM 201 CB ILE A 16 -0.456 4.516 7.916 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.067 4.425 7.801 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.877 4.627 9.373 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.665 3.275 8.581 1.00 0.00 C ATOM 0 H ILE A 16 -0.037 3.579 5.484 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.126 2.465 7.973 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.788 5.413 7.393 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.338 4.321 6.750 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.506 5.359 8.152 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.403 5.499 9.823 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.960 4.732 9.432 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.570 3.729 9.910 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.747 3.273 8.453 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.425 3.388 9.638 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.254 2.334 8.215 1.00 0.00 H new ATOM 216 N HIS A 17 -3.456 3.542 7.842 1.00 0.00 N ATOM 217 CA HIS A 17 -4.861 3.852 7.606 1.00 0.00 C ATOM 218 C HIS A 17 -5.387 4.825 8.657 1.00 0.00 C ATOM 219 O HIS A 17 -5.581 4.457 9.816 1.00 0.00 O ATOM 220 CB HIS A 17 -5.697 2.571 7.617 1.00 0.00 C ATOM 221 CG HIS A 17 -6.905 2.636 6.734 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.048 1.871 5.597 1.00 0.00 N ATOM 223 CD2 HIS A 17 -8.031 3.382 6.829 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.209 2.144 5.027 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.825 3.057 5.756 1.00 0.00 N ATOM 0 H HIS A 17 -3.243 3.250 8.796 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.944 4.323 6.626 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.071 1.736 7.302 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.015 2.363 8.639 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.262 4.099 7.603 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.589 1.697 4.120 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.742 3.456 5.555 1.00 0.00 H new ATOM 233 N ASP A 18 -5.613 6.067 8.244 1.00 0.00 N ATOM 234 CA ASP A 18 -6.117 7.094 9.150 1.00 0.00 C ATOM 235 C ASP A 18 -7.452 7.643 8.659 1.00 0.00 C ATOM 236 O ASP A 18 -7.961 7.230 7.618 1.00 0.00 O ATOM 237 CB ASP A 18 -5.100 8.229 9.283 1.00 0.00 C ATOM 238 CG ASP A 18 -3.679 7.721 9.420 1.00 0.00 C ATOM 239 OD1 ASP A 18 -3.167 7.123 8.452 1.00 0.00 O ATOM 240 OD2 ASP A 18 -3.079 7.922 10.497 1.00 0.00 O ATOM 0 H ASP A 18 -5.456 6.388 7.289 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.271 6.639 10.128 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.168 8.878 8.410 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.351 8.837 10.152 1.00 0.00 H new ATOM 245 N ALA A 19 -8.016 8.579 9.418 1.00 0.00 N ATOM 246 CA ALA A 19 -9.291 9.185 9.060 1.00 0.00 C ATOM 247 C ALA A 19 -9.177 9.978 7.762 1.00 0.00 C ATOM 248 O ALA A 19 -10.128 10.053 6.983 1.00 0.00 O ATOM 249 CB ALA A 19 -9.784 10.083 10.186 1.00 0.00 C ATOM 0 H ALA A 19 -7.609 8.933 10.284 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.014 8.384 8.905 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.738 10.529 9.904 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.913 9.492 11.093 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.054 10.872 10.368 1.00 0.00 H new ATOM 255 N ALA A 20 -8.009 10.568 7.535 1.00 0.00 N ATOM 256 CA ALA A 20 -7.771 11.354 6.330 1.00 0.00 C ATOM 257 C ALA A 20 -7.725 10.462 5.094 1.00 0.00 C ATOM 258 O ALA A 20 -8.277 10.805 4.049 1.00 0.00 O ATOM 259 CB ALA A 20 -6.476 12.142 6.462 1.00 0.00 C ATOM 0 H ALA A 20 -7.212 10.517 8.170 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.599 12.053 6.212 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.310 12.724 5.556 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.545 12.814 7.318 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.644 11.453 6.608 1.00 0.00 H new ATOM 265 N GLY A 21 -7.062 9.316 5.220 1.00 0.00 N ATOM 266 CA GLY A 21 -6.957 8.394 4.104 1.00 0.00 C ATOM 267 C GLY A 21 -5.863 7.363 4.305 1.00 0.00 C ATOM 268 O GLY A 21 -5.582 6.957 5.433 1.00 0.00 O ATOM 0 H GLY A 21 -6.596 9.010 6.074 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.911 7.885 3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.760 8.955 3.190 1.00 0.00 H new ATOM 272 N THR A 22 -5.246 6.937 3.208 1.00 0.00 N ATOM 273 CA THR A 22 -4.179 5.945 3.268 1.00 0.00 C ATOM 274 C THR A 22 -2.950 6.413 2.496 1.00 0.00 C ATOM 275 O THR A 22 -3.034 6.734 1.310 1.00 0.00 O ATOM 276 CB THR A 22 -4.640 4.589 2.704 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.789 4.125 3.422 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.526 3.557 2.796 1.00 0.00 C ATOM 0 H THR A 22 -5.466 7.263 2.267 1.00 0.00 H new ATOM 0 HA THR A 22 -3.920 5.823 4.320 1.00 0.00 H new ATOM 0 HB THR A 22 -4.899 4.726 1.654 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.077 3.263 3.056 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.876 2.607 2.391 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.664 3.900 2.224 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.239 3.423 3.839 1.00 0.00 H new ATOM 286 N TYR A 23 -1.809 6.448 3.176 1.00 0.00 N ATOM 287 CA TYR A 23 -0.562 6.878 2.554 1.00 0.00 C ATOM 288 C TYR A 23 0.523 5.819 2.720 1.00 0.00 C ATOM 289 O TYR A 23 0.330 4.818 3.409 1.00 0.00 O ATOM 290 CB TYR A 23 -0.095 8.202 3.160 1.00 0.00 C ATOM 291 CG TYR A 23 0.111 8.143 4.657 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.316 7.711 5.195 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.901 8.518 5.532 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.509 7.655 6.562 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.717 8.467 6.901 1.00 0.00 C ATOM 296 CZ TYR A 23 0.490 8.034 7.411 1.00 0.00 C ATOM 297 OH TYR A 23 0.677 7.979 8.773 1.00 0.00 O ATOM 0 H TYR A 23 -1.722 6.184 4.157 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.747 7.019 1.489 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.839 8.500 2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.829 8.975 2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.116 7.414 4.533 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.847 8.855 5.136 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.453 7.316 6.964 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.513 8.764 7.568 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.137 8.281 9.227 1.00 0.00 H new ATOM 307 N TYR A 24 1.666 6.047 2.082 1.00 0.00 N ATOM 308 CA TYR A 24 2.783 5.113 2.157 1.00 0.00 C ATOM 309 C TYR A 24 4.003 5.772 2.793 1.00 0.00 C ATOM 310 O TYR A 24 4.509 6.777 2.295 1.00 0.00 O ATOM 311 CB TYR A 24 3.137 4.597 0.761 1.00 0.00 C ATOM 312 CG TYR A 24 2.079 3.699 0.161 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.012 4.229 -0.552 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.148 2.318 0.306 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.043 3.413 -1.101 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.184 1.493 -0.241 1.00 0.00 C ATOM 317 CZ TYR A 24 0.133 2.045 -0.944 1.00 0.00 C ATOM 318 OH TYR A 24 -0.828 1.228 -1.491 1.00 0.00 O ATOM 0 H TYR A 24 1.843 6.871 1.507 1.00 0.00 H new ATOM 0 HA TYR A 24 2.480 4.273 2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.298 5.447 0.099 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.079 4.051 0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.939 5.299 -0.679 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.969 1.883 0.856 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.781 3.843 -1.651 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.253 0.422 -0.119 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.503 0.303 -1.503 1.00 0.00 H new ATOM 328 N TRP A 25 4.470 5.197 3.895 1.00 0.00 N ATOM 329 CA TRP A 25 5.631 5.727 4.600 1.00 0.00 C ATOM 330 C TRP A 25 6.817 4.776 4.487 1.00 0.00 C ATOM 331 O TRP A 25 6.711 3.593 4.810 1.00 0.00 O ATOM 332 CB TRP A 25 5.294 5.968 6.073 1.00 0.00 C ATOM 333 CG TRP A 25 6.478 5.843 6.981 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.681 6.479 6.853 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.575 5.032 8.157 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.519 6.112 7.879 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.865 5.226 8.692 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.699 4.163 8.811 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.295 4.580 9.848 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.128 3.522 9.958 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.416 3.734 10.468 1.00 0.00 C ATOM 0 H TRP A 25 4.063 4.364 4.320 1.00 0.00 H new ATOM 0 HA TRP A 25 5.904 6.675 4.137 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.865 6.964 6.182 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.530 5.256 6.385 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.936 7.169 6.062 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.473 6.446 8.013 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.704 3.995 8.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.288 4.741 10.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.459 2.846 10.470 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.721 3.220 11.368 1.00 0.00 H new ATOM 352 N HIS A 26 7.949 5.301 4.025 1.00 0.00 N ATOM 353 CA HIS A 26 9.157 4.497 3.871 1.00 0.00 C ATOM 354 C HIS A 26 10.063 4.639 5.090 1.00 0.00 C ATOM 355 O HIS A 26 10.416 5.749 5.489 1.00 0.00 O ATOM 356 CB HIS A 26 9.912 4.913 2.608 1.00 0.00 C ATOM 357 CG HIS A 26 10.677 3.793 1.972 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.530 3.976 0.905 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.716 2.472 2.262 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.060 2.814 0.563 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.582 1.885 1.371 1.00 0.00 N ATOM 0 H HIS A 26 8.054 6.278 3.751 1.00 0.00 H new ATOM 0 HA HIS A 26 8.861 3.452 3.781 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.201 5.313 1.885 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.603 5.719 2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.169 1.972 3.047 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.764 2.652 -0.240 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.817 0.893 1.339 1.00 0.00 H new ATOM 369 N VAL A 27 10.436 3.506 5.678 1.00 0.00 N ATOM 370 CA VAL A 27 11.302 3.504 6.851 1.00 0.00 C ATOM 371 C VAL A 27 12.705 3.984 6.500 1.00 0.00 C ATOM 372 O VAL A 27 13.241 4.911 7.106 1.00 0.00 O ATOM 373 CB VAL A 27 11.392 2.099 7.478 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.729 1.914 8.181 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.238 1.871 8.441 1.00 0.00 C ATOM 0 H VAL A 27 10.152 2.579 5.361 1.00 0.00 H new ATOM 0 HA VAL A 27 10.859 4.189 7.574 1.00 0.00 H new ATOM 0 HB VAL A 27 11.321 1.358 6.681 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.775 0.916 8.618 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.538 2.033 7.461 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.832 2.660 8.969 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.317 0.874 8.874 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.275 2.616 9.236 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.293 1.959 7.904 1.00 0.00 H new ATOM 385 N PRO A 28 13.317 3.337 5.496 1.00 0.00 N ATOM 386 CA PRO A 28 14.667 3.681 5.040 1.00 0.00 C ATOM 387 C PRO A 28 14.714 5.030 4.330 1.00 0.00 C ATOM 388 O PRO A 28 15.532 5.888 4.659 1.00 0.00 O ATOM 389 CB PRO A 28 15.011 2.552 4.065 1.00 0.00 C ATOM 390 CG PRO A 28 13.692 2.057 3.579 1.00 0.00 C ATOM 391 CD PRO A 28 12.739 2.221 4.729 1.00 0.00 C ATOM 0 HA PRO A 28 15.366 3.773 5.871 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.626 2.914 3.241 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.574 1.760 4.559 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.358 2.625 2.711 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.756 1.013 3.271 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.730 2.450 4.385 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.673 1.313 5.329 1.00 0.00 H new ATOM 399 N SER A 29 13.828 5.210 3.355 1.00 0.00 N ATOM 400 CA SER A 29 13.770 6.455 2.596 1.00 0.00 C ATOM 401 C SER A 29 13.086 7.553 3.404 1.00 0.00 C ATOM 402 O SER A 29 12.968 8.691 2.951 1.00 0.00 O ATOM 403 CB SER A 29 13.026 6.238 1.277 1.00 0.00 C ATOM 404 OG SER A 29 13.241 7.319 0.386 1.00 0.00 O ATOM 0 H SER A 29 13.141 4.511 3.072 1.00 0.00 H new ATOM 0 HA SER A 29 14.792 6.769 2.382 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.362 5.310 0.815 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.959 6.130 1.471 1.00 0.00 H new ATOM 0 HG SER A 29 13.358 8.146 0.898 1.00 0.00 H new ATOM 410 N GLY A 30 12.636 7.202 4.605 1.00 0.00 N ATOM 411 CA GLY A 30 11.968 8.168 5.459 1.00 0.00 C ATOM 412 C GLY A 30 11.158 9.176 4.669 1.00 0.00 C ATOM 413 O GLY A 30 11.047 10.338 5.063 1.00 0.00 O ATOM 0 H GLY A 30 12.722 6.266 5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.312 7.643 6.153 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.711 8.693 6.059 1.00 0.00 H new ATOM 417 N SER A 31 10.592 8.734 3.551 1.00 0.00 N ATOM 418 CA SER A 31 9.793 9.609 2.701 1.00 0.00 C ATOM 419 C SER A 31 8.337 9.152 2.669 1.00 0.00 C ATOM 420 O SER A 31 8.050 7.958 2.588 1.00 0.00 O ATOM 421 CB SER A 31 10.363 9.634 1.281 1.00 0.00 C ATOM 422 OG SER A 31 11.597 10.329 1.239 1.00 0.00 O ATOM 0 H SER A 31 10.672 7.775 3.212 1.00 0.00 H new ATOM 0 HA SER A 31 9.831 10.615 3.118 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.504 8.614 0.925 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.650 10.111 0.608 1.00 0.00 H new ATOM 0 HG SER A 31 12.247 9.877 1.816 1.00 0.00 H new ATOM 428 N THR A 32 7.422 10.114 2.732 1.00 0.00 N ATOM 429 CA THR A 32 5.996 9.813 2.712 1.00 0.00 C ATOM 430 C THR A 32 5.319 10.440 1.499 1.00 0.00 C ATOM 431 O THR A 32 5.316 11.661 1.342 1.00 0.00 O ATOM 432 CB THR A 32 5.297 10.314 3.991 1.00 0.00 C ATOM 433 OG1 THR A 32 5.344 11.743 4.047 1.00 0.00 O ATOM 434 CG2 THR A 32 5.958 9.730 5.231 1.00 0.00 C ATOM 0 H THR A 32 7.643 11.108 2.797 1.00 0.00 H new ATOM 0 HA THR A 32 5.903 8.728 2.657 1.00 0.00 H new ATOM 0 HB THR A 32 4.258 9.987 3.964 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.349 12.106 3.137 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.449 10.097 6.122 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.895 8.642 5.199 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.005 10.032 5.262 1.00 0.00 H new ATOM 442 N GLN A 33 4.746 9.598 0.645 1.00 0.00 N ATOM 443 CA GLN A 33 4.065 10.072 -0.555 1.00 0.00 C ATOM 444 C GLN A 33 2.580 9.727 -0.511 1.00 0.00 C ATOM 445 O GLN A 33 2.134 8.971 0.353 1.00 0.00 O ATOM 446 CB GLN A 33 4.706 9.465 -1.804 1.00 0.00 C ATOM 447 CG GLN A 33 6.173 9.825 -1.972 1.00 0.00 C ATOM 448 CD GLN A 33 6.884 8.929 -2.966 1.00 0.00 C ATOM 449 OE1 GLN A 33 8.058 8.600 -2.795 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.174 8.527 -4.015 1.00 0.00 N ATOM 0 H GLN A 33 4.740 8.585 0.761 1.00 0.00 H new ATOM 0 HA GLN A 33 4.165 11.157 -0.595 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.610 8.380 -1.761 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.156 9.799 -2.683 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.253 10.861 -2.301 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.673 9.757 -1.006 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.203 8.823 -4.118 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.600 7.922 -4.717 1.00 0.00 H new ATOM 459 N TRP A 34 1.821 10.284 -1.446 1.00 0.00 N ATOM 460 CA TRP A 34 0.384 10.034 -1.514 1.00 0.00 C ATOM 461 C TRP A 34 0.083 8.827 -2.394 1.00 0.00 C ATOM 462 O TRP A 34 -0.936 8.160 -2.220 1.00 0.00 O ATOM 463 CB TRP A 34 -0.343 11.268 -2.051 1.00 0.00 C ATOM 464 CG TRP A 34 -0.746 12.233 -0.977 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.504 13.577 -0.952 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.459 11.930 0.226 1.00 0.00 C ATOM 467 NE1 TRP A 34 -1.023 14.127 0.196 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.616 13.137 0.934 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.982 10.755 0.773 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -2.273 13.201 2.160 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.633 10.820 1.990 1.00 0.00 C ATOM 472 CH2 TRP A 34 -2.774 12.035 2.673 1.00 0.00 C ATOM 0 H TRP A 34 2.175 10.912 -2.168 1.00 0.00 H new ATOM 0 HA TRP A 34 0.028 9.822 -0.506 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.302 11.779 -2.765 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.232 10.949 -2.596 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.018 14.127 -1.721 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.974 15.112 0.456 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.879 9.814 0.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.383 14.137 2.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.040 9.918 2.422 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.288 12.052 3.623 1.00 0.00 H new ATOM 483 N GLN A 35 0.975 8.553 -3.340 1.00 0.00 N ATOM 484 CA GLN A 35 0.802 7.425 -4.249 1.00 0.00 C ATOM 485 C GLN A 35 1.689 6.254 -3.838 1.00 0.00 C ATOM 486 O GLN A 35 2.396 6.321 -2.832 1.00 0.00 O ATOM 487 CB GLN A 35 1.124 7.845 -5.684 1.00 0.00 C ATOM 488 CG GLN A 35 0.317 9.041 -6.163 1.00 0.00 C ATOM 489 CD GLN A 35 0.718 10.330 -5.473 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.850 10.473 -5.009 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.210 11.277 -5.401 1.00 0.00 N ATOM 0 H GLN A 35 1.824 9.096 -3.497 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.239 7.105 -4.197 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.186 8.082 -5.755 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.940 7.002 -6.350 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.446 9.154 -7.239 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.742 8.854 -5.987 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.135 11.116 -5.799 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.002 12.166 -4.948 1.00 0.00 H new ATOM 500 N ARG A 36 1.647 5.182 -4.623 1.00 0.00 N ATOM 501 CA ARG A 36 2.447 3.997 -4.341 1.00 0.00 C ATOM 502 C ARG A 36 3.883 4.182 -4.820 1.00 0.00 C ATOM 503 O ARG A 36 4.148 4.363 -6.008 1.00 0.00 O ATOM 504 CB ARG A 36 1.828 2.768 -5.009 1.00 0.00 C ATOM 505 CG ARG A 36 0.783 2.069 -4.155 1.00 0.00 C ATOM 506 CD ARG A 36 -0.561 2.774 -4.232 1.00 0.00 C ATOM 507 NE ARG A 36 -1.652 1.927 -3.758 1.00 0.00 N ATOM 508 CZ ARG A 36 -2.280 1.042 -4.523 1.00 0.00 C ATOM 509 NH1 ARG A 36 -1.929 0.888 -5.792 1.00 0.00 N ATOM 510 NH2 ARG A 36 -3.264 0.306 -4.018 1.00 0.00 N ATOM 0 H ARG A 36 1.067 5.110 -5.459 1.00 0.00 H new ATOM 0 HA ARG A 36 2.461 3.847 -3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.371 3.069 -5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.620 2.059 -5.251 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.673 1.036 -4.486 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.120 2.038 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.526 3.687 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.755 3.072 -5.262 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.948 2.020 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.174 1.451 -6.184 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.414 0.207 -6.376 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.537 0.421 -3.042 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.746 -0.374 -4.606 1.00 0.00 H new ATOM 524 N PRO A 37 4.833 4.135 -3.875 1.00 0.00 N ATOM 525 CA PRO A 37 6.259 4.295 -4.176 1.00 0.00 C ATOM 526 C PRO A 37 6.826 3.106 -4.944 1.00 0.00 C ATOM 527 O PRO A 37 6.282 2.002 -4.892 1.00 0.00 O ATOM 528 CB PRO A 37 6.906 4.397 -2.792 1.00 0.00 C ATOM 529 CG PRO A 37 5.966 3.683 -1.883 1.00 0.00 C ATOM 530 CD PRO A 37 4.590 3.922 -2.438 1.00 0.00 C ATOM 0 HA PRO A 37 6.446 5.160 -4.813 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.894 3.936 -2.782 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.036 5.437 -2.491 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.192 2.617 -1.847 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.047 4.061 -0.864 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.933 3.070 -2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.116 4.789 -1.978 1.00 0.00 H new ATOM 538 N THR A 38 7.926 3.336 -5.656 1.00 0.00 N ATOM 539 CA THR A 38 8.566 2.284 -6.433 1.00 0.00 C ATOM 540 C THR A 38 10.033 2.131 -6.049 1.00 0.00 C ATOM 541 O THR A 38 10.644 3.057 -5.514 1.00 0.00 O ATOM 542 CB THR A 38 8.471 2.567 -7.946 1.00 0.00 C ATOM 543 OG1 THR A 38 8.974 3.876 -8.232 1.00 0.00 O ATOM 544 CG2 THR A 38 7.032 2.454 -8.427 1.00 0.00 C ATOM 0 H THR A 38 8.391 4.242 -5.710 1.00 0.00 H new ATOM 0 HA THR A 38 8.036 1.358 -6.208 1.00 0.00 H new ATOM 0 HB THR A 38 9.073 1.825 -8.471 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.912 4.047 -9.195 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.989 2.658 -9.497 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.662 1.447 -8.234 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.413 3.176 -7.895 1.00 0.00 H new ATOM 552 N TRP A 39 10.594 0.959 -6.324 1.00 0.00 N ATOM 553 CA TRP A 39 11.991 0.686 -6.007 1.00 0.00 C ATOM 554 C TRP A 39 12.774 0.325 -7.264 1.00 0.00 C ATOM 555 O TRP A 39 12.199 0.152 -8.339 1.00 0.00 O ATOM 556 CB TRP A 39 12.091 -0.448 -4.985 1.00 0.00 C ATOM 557 CG TRP A 39 11.932 -1.809 -5.591 1.00 0.00 C ATOM 558 CD1 TRP A 39 11.260 -2.123 -6.739 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.455 -3.040 -5.081 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.333 -3.475 -6.972 1.00 0.00 N ATOM 561 CE2 TRP A 39 12.061 -4.061 -5.970 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.218 -3.381 -3.961 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.405 -5.395 -5.771 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.558 -4.706 -3.765 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.153 -5.699 -4.666 1.00 0.00 C ATOM 0 H TRP A 39 10.103 0.182 -6.766 1.00 0.00 H new ATOM 0 HA TRP A 39 12.424 1.590 -5.579 1.00 0.00 H new ATOM 0 HB2 TRP A 39 13.057 -0.392 -4.484 1.00 0.00 H new ATOM 0 HB3 TRP A 39 11.327 -0.307 -4.221 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.747 -1.413 -7.370 1.00 0.00 H new ATOM 0 HE1 TRP A 39 10.913 -3.963 -7.763 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.536 -2.623 -3.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 12.093 -6.163 -6.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.146 -4.981 -2.902 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.437 -6.725 -4.485 1.00 0.00 H new