USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 31 TYR OH : rot 30:sc= -3.15! USER MOD Set 1.2: A 47 GLN : amide:sc= -4.22! C(o=-7.4!,f=-6.8!) USER MOD Set 2.1: A 13 TYR OH : rot 130:sc= -0.59 USER MOD Set 2.2: A 22 THR OG1 : rot 87:sc= 0.185 USER MOD Single : A 7 THR OG1 : rot 31:sc= -2.23! USER MOD Single : A 10 THR OG1 : rot -69:sc= 1.22 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0436 USER MOD Single : A 17 ASN : amide:sc= -0.0113 X(o=-0.011,f=-0.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -96:sc= 0.81 USER MOD Single : A 25 THR OG1 : rot -156:sc= -0.454 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 64:sc= 0.835 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -29:sc= 0.66 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -150:sc= -0.103 USER MOD Single : A 51 GLN : amide:sc= -0.131 K(o=-0.13,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.680 -4.755 0.080 1.00 0.00 N ATOM 16 CA PRO A 2 6.254 -4.872 0.333 1.00 0.00 C ATOM 17 C PRO A 2 5.778 -6.313 0.140 1.00 0.00 C ATOM 18 O PRO A 2 4.592 -6.604 0.282 1.00 0.00 O ATOM 19 CB PRO A 2 5.601 -3.897 -0.633 1.00 0.00 C ATOM 20 CG PRO A 2 6.641 -3.614 -1.706 1.00 0.00 C ATOM 21 CD PRO A 2 7.981 -4.121 -1.200 1.00 0.00 C ATOM 0 HA PRO A 2 5.989 -4.630 1.362 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.697 -4.324 -1.068 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.306 -2.980 -0.123 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.372 -4.110 -2.639 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.692 -2.546 -1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.425 -4.831 -1.898 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.693 -3.305 -1.079 1.00 0.00 H new ATOM 29 N GLU A 3 6.729 -7.178 -0.181 1.00 0.00 N ATOM 30 CA GLU A 3 6.423 -8.582 -0.396 1.00 0.00 C ATOM 31 C GLU A 3 5.777 -9.182 0.855 1.00 0.00 C ATOM 32 O GLU A 3 4.798 -9.920 0.759 1.00 0.00 O ATOM 33 CB GLU A 3 7.677 -9.363 -0.793 1.00 0.00 C ATOM 34 CG GLU A 3 8.697 -9.377 0.348 1.00 0.00 C ATOM 35 CD GLU A 3 10.055 -9.889 -0.138 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.080 -11.023 -0.662 1.00 0.00 O ATOM 37 OE2 GLU A 3 11.038 -9.133 0.026 1.00 0.00 O ATOM 0 H GLU A 3 7.712 -6.933 -0.297 1.00 0.00 H new ATOM 0 HA GLU A 3 5.713 -8.656 -1.220 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.405 -10.385 -1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.124 -8.914 -1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.807 -8.372 0.754 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.334 -10.010 1.158 1.00 0.00 H new ATOM 44 N ASP A 4 6.351 -8.841 1.999 1.00 0.00 N ATOM 45 CA ASP A 4 5.843 -9.336 3.268 1.00 0.00 C ATOM 46 C ASP A 4 4.501 -8.666 3.571 1.00 0.00 C ATOM 47 O ASP A 4 3.628 -9.270 4.193 1.00 0.00 O ATOM 48 CB ASP A 4 6.804 -9.009 4.412 1.00 0.00 C ATOM 49 CG ASP A 4 6.799 -10.011 5.568 1.00 0.00 C ATOM 50 OD1 ASP A 4 6.347 -11.152 5.328 1.00 0.00 O ATOM 51 OD2 ASP A 4 7.246 -9.614 6.665 1.00 0.00 O ATOM 0 H ASP A 4 7.163 -8.228 2.074 1.00 0.00 H new ATOM 0 HA ASP A 4 5.733 -10.418 3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.815 -8.946 4.010 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.555 -8.023 4.805 1.00 0.00 H new ATOM 56 N TRP A 5 4.378 -7.427 3.118 1.00 0.00 N ATOM 57 CA TRP A 5 3.158 -6.669 3.334 1.00 0.00 C ATOM 58 C TRP A 5 2.335 -6.722 2.045 1.00 0.00 C ATOM 59 O TRP A 5 2.571 -7.572 1.188 1.00 0.00 O ATOM 60 CB TRP A 5 3.472 -5.241 3.784 1.00 0.00 C ATOM 61 CG TRP A 5 4.917 -5.037 4.243 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.606 -5.752 5.144 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.829 -4.017 3.785 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.889 -5.269 5.299 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.029 -4.180 4.446 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.646 -2.989 2.843 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.139 -3.353 4.236 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.765 -2.171 2.645 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.980 -2.323 3.302 1.00 0.00 C ATOM 0 H TRP A 5 5.104 -6.929 2.602 1.00 0.00 H new ATOM 0 HA TRP A 5 2.570 -7.106 4.141 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.263 -4.557 2.961 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.801 -4.972 4.600 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.207 -6.600 5.681 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.603 -5.642 5.924 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.716 -2.842 2.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.068 -3.502 4.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.678 -1.365 1.931 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.798 -1.649 3.093 1.00 0.00 H new ATOM 80 N PHE A 6 1.385 -5.803 1.949 1.00 0.00 N ATOM 81 CA PHE A 6 0.526 -5.734 0.780 1.00 0.00 C ATOM 82 C PHE A 6 -0.216 -7.055 0.566 1.00 0.00 C ATOM 83 O PHE A 6 0.407 -8.094 0.355 1.00 0.00 O ATOM 84 CB PHE A 6 1.430 -5.471 -0.426 1.00 0.00 C ATOM 85 CG PHE A 6 0.794 -5.826 -1.771 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.199 -5.048 -2.280 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.221 -6.919 -2.458 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.789 -5.378 -3.529 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.631 -7.249 -3.706 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.362 -6.472 -4.215 1.00 0.00 C ATOM 0 H PHE A 6 1.192 -5.100 2.662 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.217 -4.947 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.709 -4.417 -0.435 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.350 -6.043 -0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.539 -4.180 -1.735 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.010 -7.536 -2.054 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.577 -4.760 -3.934 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.971 -8.117 -4.251 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.812 -6.724 -5.164 1.00 0.00 H new ATOM 100 N THR A 7 -1.537 -6.972 0.629 1.00 0.00 N ATOM 101 CA THR A 7 -2.371 -8.148 0.445 1.00 0.00 C ATOM 102 C THR A 7 -3.130 -8.061 -0.880 1.00 0.00 C ATOM 103 O THR A 7 -4.154 -7.385 -0.970 1.00 0.00 O ATOM 104 CB THR A 7 -3.287 -8.273 1.664 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.146 -7.140 1.570 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.540 -8.066 2.982 1.00 0.00 C ATOM 0 H THR A 7 -2.051 -6.108 0.805 1.00 0.00 H new ATOM 0 HA THR A 7 -1.769 -9.054 0.379 1.00 0.00 H new ATOM 0 HB THR A 7 -3.758 -9.256 1.665 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.285 -6.912 0.627 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.237 -8.165 3.814 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.753 -8.815 3.076 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.097 -7.070 2.997 1.00 0.00 H new ATOM 114 N PRO A 8 -2.585 -8.774 -1.902 1.00 0.00 N ATOM 115 CA PRO A 8 -3.200 -8.784 -3.219 1.00 0.00 C ATOM 116 C PRO A 8 -4.455 -9.660 -3.231 1.00 0.00 C ATOM 117 O PRO A 8 -5.199 -9.670 -4.210 1.00 0.00 O ATOM 118 CB PRO A 8 -2.115 -9.288 -4.156 1.00 0.00 C ATOM 119 CG PRO A 8 -1.089 -9.979 -3.273 1.00 0.00 C ATOM 120 CD PRO A 8 -1.374 -9.586 -1.832 1.00 0.00 C ATOM 0 HA PRO A 8 -3.548 -7.799 -3.528 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.525 -9.979 -4.892 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.663 -8.464 -4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.149 -11.061 -3.393 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.079 -9.682 -3.557 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.522 -10.464 -1.204 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.544 -9.024 -1.403 1.00 0.00 H new ATOM 128 N ASP A 9 -4.650 -10.374 -2.132 1.00 0.00 N ATOM 129 CA ASP A 9 -5.802 -11.251 -2.004 1.00 0.00 C ATOM 130 C ASP A 9 -7.039 -10.415 -1.672 1.00 0.00 C ATOM 131 O ASP A 9 -8.167 -10.862 -1.874 1.00 0.00 O ATOM 132 CB ASP A 9 -5.599 -12.265 -0.877 1.00 0.00 C ATOM 133 CG ASP A 9 -4.510 -13.308 -1.133 1.00 0.00 C ATOM 134 OD1 ASP A 9 -3.351 -13.021 -0.763 1.00 0.00 O ATOM 135 OD2 ASP A 9 -4.861 -14.369 -1.693 1.00 0.00 O ATOM 0 H ASP A 9 -4.030 -10.363 -1.322 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.929 -11.782 -2.948 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.355 -11.725 0.038 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.542 -12.782 -0.700 1.00 0.00 H new ATOM 140 N THR A 10 -6.786 -9.216 -1.167 1.00 0.00 N ATOM 141 CA THR A 10 -7.866 -8.314 -0.804 1.00 0.00 C ATOM 142 C THR A 10 -7.649 -6.940 -1.442 1.00 0.00 C ATOM 143 O THR A 10 -7.871 -5.913 -0.802 1.00 0.00 O ATOM 144 CB THR A 10 -7.952 -8.269 0.723 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.900 -7.238 0.987 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.660 -7.761 1.367 1.00 0.00 C ATOM 0 H THR A 10 -5.849 -8.848 -1.001 1.00 0.00 H new ATOM 0 HA THR A 10 -8.823 -8.668 -1.187 1.00 0.00 H new ATOM 0 HB THR A 10 -8.180 -9.265 1.103 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.515 -6.370 0.744 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.774 -7.749 2.451 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.835 -8.420 1.097 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.449 -6.752 1.013 1.00 0.00 H new ATOM 154 N CYS A 11 -7.218 -6.965 -2.694 1.00 0.00 N ATOM 155 CA CYS A 11 -6.969 -5.734 -3.425 1.00 0.00 C ATOM 156 C CYS A 11 -7.263 -5.986 -4.905 1.00 0.00 C ATOM 157 O CYS A 11 -7.533 -7.118 -5.304 1.00 0.00 O ATOM 158 CB CYS A 11 -5.543 -5.225 -3.205 1.00 0.00 C ATOM 159 SG CYS A 11 -5.410 -3.427 -2.892 1.00 0.00 S ATOM 0 H CYS A 11 -7.035 -7.819 -3.221 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.627 -4.948 -3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.108 -5.760 -2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.945 -5.472 -4.082 1.00 0.00 H new ATOM 164 N ALA A 12 -7.201 -4.912 -5.679 1.00 0.00 N ATOM 165 CA ALA A 12 -7.458 -5.003 -7.106 1.00 0.00 C ATOM 166 C ALA A 12 -6.164 -5.378 -7.830 1.00 0.00 C ATOM 167 O ALA A 12 -6.191 -6.107 -8.820 1.00 0.00 O ATOM 168 CB ALA A 12 -8.042 -3.680 -7.605 1.00 0.00 C ATOM 0 H ALA A 12 -6.977 -3.975 -5.345 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.191 -5.783 -7.315 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.235 -3.748 -8.676 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.975 -3.473 -7.081 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.333 -2.874 -7.415 1.00 0.00 H new ATOM 174 N TYR A 13 -5.060 -4.863 -7.308 1.00 0.00 N ATOM 175 CA TYR A 13 -3.758 -5.135 -7.892 1.00 0.00 C ATOM 176 C TYR A 13 -3.177 -6.443 -7.351 1.00 0.00 C ATOM 177 O TYR A 13 -3.525 -6.874 -6.253 1.00 0.00 O ATOM 178 CB TYR A 13 -2.855 -3.976 -7.466 1.00 0.00 C ATOM 179 CG TYR A 13 -3.074 -2.690 -8.266 1.00 0.00 C ATOM 180 CD1 TYR A 13 -2.842 -2.676 -9.627 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.503 -1.545 -7.628 1.00 0.00 C ATOM 182 CE1 TYR A 13 -3.049 -1.466 -10.380 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.710 -0.335 -8.381 1.00 0.00 C ATOM 184 CZ TYR A 13 -3.472 -0.355 -9.720 1.00 0.00 C ATOM 185 OH TYR A 13 -3.667 0.788 -10.431 1.00 0.00 O ATOM 0 H TYR A 13 -5.041 -4.259 -6.487 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.835 -5.229 -8.975 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.023 -3.767 -6.409 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.814 -4.283 -7.569 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.505 -3.572 -10.127 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.684 -1.556 -6.563 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.872 -1.442 -11.445 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.047 0.568 -7.893 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.551 1.156 -10.222 1.00 0.00 H new ATOM 195 N GLY A 14 -2.302 -7.038 -8.148 1.00 0.00 N ATOM 196 CA GLY A 14 -1.669 -8.289 -7.763 1.00 0.00 C ATOM 197 C GLY A 14 -0.176 -8.089 -7.499 1.00 0.00 C ATOM 198 O GLY A 14 0.496 -8.990 -6.999 1.00 0.00 O ATOM 0 H GLY A 14 -2.016 -6.678 -9.058 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.150 -8.684 -6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.807 -9.028 -8.552 1.00 0.00 H new ATOM 202 N ASP A 15 0.301 -6.902 -7.846 1.00 0.00 N ATOM 203 CA ASP A 15 1.702 -6.573 -7.652 1.00 0.00 C ATOM 204 C ASP A 15 1.839 -5.628 -6.457 1.00 0.00 C ATOM 205 O ASP A 15 0.967 -4.795 -6.217 1.00 0.00 O ATOM 206 CB ASP A 15 2.277 -5.866 -8.882 1.00 0.00 C ATOM 207 CG ASP A 15 1.796 -6.415 -10.227 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.591 -6.244 -10.511 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.644 -6.993 -10.940 1.00 0.00 O ATOM 0 H ASP A 15 -0.259 -6.157 -8.260 1.00 0.00 H new ATOM 0 HA ASP A 15 2.246 -7.502 -7.482 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.022 -4.808 -8.826 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.364 -5.934 -8.847 1.00 0.00 H new ATOM 214 N SER A 16 2.941 -5.789 -5.739 1.00 0.00 N ATOM 215 CA SER A 16 3.203 -4.961 -4.575 1.00 0.00 C ATOM 216 C SER A 16 3.885 -3.659 -5.001 1.00 0.00 C ATOM 217 O SER A 16 3.677 -2.614 -4.386 1.00 0.00 O ATOM 218 CB SER A 16 4.068 -5.703 -3.554 1.00 0.00 C ATOM 219 OG SER A 16 5.004 -6.575 -4.181 1.00 0.00 O ATOM 0 H SER A 16 3.663 -6.481 -5.941 1.00 0.00 H new ATOM 0 HA SER A 16 2.250 -4.727 -4.101 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.603 -4.980 -2.938 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.427 -6.279 -2.886 1.00 0.00 H new ATOM 0 HG SER A 16 5.538 -7.029 -3.496 1.00 0.00 H new ATOM 225 N ASN A 17 4.686 -3.765 -6.051 1.00 0.00 N ATOM 226 CA ASN A 17 5.400 -2.609 -6.567 1.00 0.00 C ATOM 227 C ASN A 17 4.393 -1.593 -7.109 1.00 0.00 C ATOM 228 O ASN A 17 4.383 -0.438 -6.687 1.00 0.00 O ATOM 229 CB ASN A 17 6.335 -3.005 -7.712 1.00 0.00 C ATOM 230 CG ASN A 17 7.453 -3.922 -7.215 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.091 -3.674 -6.205 1.00 0.00 O ATOM 232 ND2 ASN A 17 7.655 -4.992 -7.978 1.00 0.00 N ATOM 0 H ASN A 17 4.856 -4.633 -6.558 1.00 0.00 H new ATOM 0 HA ASN A 17 5.987 -2.184 -5.753 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.766 -3.510 -8.493 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.766 -2.110 -8.160 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.380 -5.665 -7.731 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.085 -5.140 -8.811 1.00 0.00 H new ATOM 239 N THR A 18 3.570 -2.060 -8.036 1.00 0.00 N ATOM 240 CA THR A 18 2.561 -1.207 -8.640 1.00 0.00 C ATOM 241 C THR A 18 1.526 -0.783 -7.596 1.00 0.00 C ATOM 242 O THR A 18 1.014 0.334 -7.641 1.00 0.00 O ATOM 243 CB THR A 18 1.954 -1.958 -9.826 1.00 0.00 C ATOM 244 OG1 THR A 18 1.524 -0.925 -10.709 1.00 0.00 O ATOM 245 CG2 THR A 18 0.664 -2.693 -9.456 1.00 0.00 C ATOM 0 H THR A 18 3.581 -3.019 -8.384 1.00 0.00 H new ATOM 0 HA THR A 18 2.999 -0.281 -9.013 1.00 0.00 H new ATOM 0 HB THR A 18 2.681 -2.673 -10.213 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.119 -1.324 -11.507 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.275 -3.209 -10.334 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.872 -3.419 -8.670 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.075 -1.975 -9.100 1.00 0.00 H new ATOM 253 N ALA A 19 1.249 -1.699 -6.679 1.00 0.00 N ATOM 254 CA ALA A 19 0.284 -1.434 -5.625 1.00 0.00 C ATOM 255 C ALA A 19 0.788 -0.279 -4.756 1.00 0.00 C ATOM 256 O ALA A 19 0.117 0.743 -4.627 1.00 0.00 O ATOM 257 CB ALA A 19 0.048 -2.711 -4.816 1.00 0.00 C ATOM 0 H ALA A 19 1.676 -2.625 -6.644 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.674 -1.134 -6.049 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.676 -2.512 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.337 -3.492 -5.472 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.988 -3.040 -4.373 1.00 0.00 H new ATOM 263 N TRP A 20 1.965 -0.482 -4.183 1.00 0.00 N ATOM 264 CA TRP A 20 2.567 0.529 -3.331 1.00 0.00 C ATOM 265 C TRP A 20 2.640 1.835 -4.126 1.00 0.00 C ATOM 266 O TRP A 20 2.232 2.887 -3.636 1.00 0.00 O ATOM 267 CB TRP A 20 3.930 0.069 -2.811 1.00 0.00 C ATOM 268 CG TRP A 20 4.720 1.159 -2.086 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.212 2.298 -2.593 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.093 1.168 -0.691 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.871 3.037 -1.632 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.796 2.328 -0.439 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.843 0.227 0.323 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.308 2.655 0.823 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.361 0.568 1.578 1.00 0.00 C ATOM 276 CH2 TRP A 20 6.072 1.732 1.848 1.00 0.00 C ATOM 0 H TRP A 20 2.518 -1.332 -4.292 1.00 0.00 H new ATOM 0 HA TRP A 20 1.958 0.695 -2.442 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.784 -0.771 -2.132 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.522 -0.298 -3.649 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.106 2.600 -3.625 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.329 3.938 -1.771 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.295 -0.687 0.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.855 3.570 0.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.197 -0.121 2.393 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.441 1.923 2.845 1.00 0.00 H new ATOM 287 N THR A 21 3.162 1.724 -5.338 1.00 0.00 N ATOM 288 CA THR A 21 3.293 2.882 -6.205 1.00 0.00 C ATOM 289 C THR A 21 1.945 3.587 -6.363 1.00 0.00 C ATOM 290 O THR A 21 1.791 4.739 -5.960 1.00 0.00 O ATOM 291 CB THR A 21 3.893 2.413 -7.533 1.00 0.00 C ATOM 292 OG1 THR A 21 5.284 2.695 -7.404 1.00 0.00 O ATOM 293 CG2 THR A 21 3.446 3.277 -8.714 1.00 0.00 C ATOM 0 H THR A 21 3.499 0.850 -5.740 1.00 0.00 H new ATOM 0 HA THR A 21 3.963 3.625 -5.773 1.00 0.00 H new ATOM 0 HB THR A 21 3.610 1.376 -7.714 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.751 2.420 -8.221 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.900 2.902 -9.631 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.360 3.237 -8.803 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.759 4.308 -8.550 1.00 0.00 H new ATOM 301 N THR A 22 1.001 2.865 -6.949 1.00 0.00 N ATOM 302 CA THR A 22 -0.330 3.406 -7.164 1.00 0.00 C ATOM 303 C THR A 22 -0.921 3.909 -5.846 1.00 0.00 C ATOM 304 O THR A 22 -1.863 4.701 -5.846 1.00 0.00 O ATOM 305 CB THR A 22 -1.178 2.324 -7.836 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.637 2.226 -9.151 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.624 2.768 -8.061 1.00 0.00 C ATOM 0 H THR A 22 1.132 1.910 -7.282 1.00 0.00 H new ATOM 0 HA THR A 22 -0.302 4.274 -7.823 1.00 0.00 H new ATOM 0 HB THR A 22 -1.167 1.422 -7.224 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.110 1.591 -9.151 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.181 1.963 -8.540 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.084 3.007 -7.102 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.638 3.650 -8.701 1.00 0.00 H new ATOM 315 N CYS A 23 -0.344 3.429 -4.754 1.00 0.00 N ATOM 316 CA CYS A 23 -0.802 3.820 -3.432 1.00 0.00 C ATOM 317 C CYS A 23 -0.122 5.139 -3.059 1.00 0.00 C ATOM 318 O CYS A 23 -0.757 6.034 -2.504 1.00 0.00 O ATOM 319 CB CYS A 23 -0.536 2.727 -2.395 1.00 0.00 C ATOM 320 SG CYS A 23 -2.029 1.851 -1.803 1.00 0.00 S ATOM 0 H CYS A 23 0.437 2.773 -4.758 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.883 3.961 -3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.150 1.997 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.030 3.173 -1.539 1.00 0.00 H new ATOM 325 N THR A 24 1.162 5.217 -3.377 1.00 0.00 N ATOM 326 CA THR A 24 1.935 6.411 -3.082 1.00 0.00 C ATOM 327 C THR A 24 1.789 7.433 -4.211 1.00 0.00 C ATOM 328 O THR A 24 2.782 7.866 -4.794 1.00 0.00 O ATOM 329 CB THR A 24 3.384 5.986 -2.831 1.00 0.00 C ATOM 330 OG1 THR A 24 3.573 4.869 -3.695 1.00 0.00 O ATOM 331 CG2 THR A 24 3.590 5.411 -1.428 1.00 0.00 C ATOM 0 H THR A 24 1.686 4.472 -3.836 1.00 0.00 H new ATOM 0 HA THR A 24 1.567 6.909 -2.185 1.00 0.00 H new ATOM 0 HB THR A 24 4.043 6.842 -2.973 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.433 4.039 -3.192 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.634 5.125 -1.302 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.327 6.163 -0.684 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.956 4.534 -1.297 1.00 0.00 H new ATOM 339 N THR A 25 0.543 7.790 -4.486 1.00 0.00 N ATOM 340 CA THR A 25 0.254 8.753 -5.535 1.00 0.00 C ATOM 341 C THR A 25 -0.808 9.749 -5.066 1.00 0.00 C ATOM 342 O THR A 25 -1.618 9.434 -4.195 1.00 0.00 O ATOM 343 CB THR A 25 -0.151 7.978 -6.790 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.052 6.984 -6.309 1.00 0.00 O ATOM 345 CG2 THR A 25 1.009 7.174 -7.382 1.00 0.00 C ATOM 0 H THR A 25 -0.278 7.429 -4.000 1.00 0.00 H new ATOM 0 HA THR A 25 1.132 9.352 -5.775 1.00 0.00 H new ATOM 0 HB THR A 25 -0.530 8.673 -7.539 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.073 6.231 -6.936 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.668 6.643 -8.271 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.820 7.850 -7.653 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.367 6.455 -6.645 1.00 0.00 H new ATOM 353 N PRO A 26 -0.770 10.962 -5.681 1.00 0.00 N ATOM 354 CA PRO A 26 -1.720 12.006 -5.335 1.00 0.00 C ATOM 355 C PRO A 26 -3.099 11.710 -5.928 1.00 0.00 C ATOM 356 O PRO A 26 -3.228 11.494 -7.132 1.00 0.00 O ATOM 357 CB PRO A 26 -1.106 13.289 -5.871 1.00 0.00 C ATOM 358 CG PRO A 26 -0.070 12.859 -6.897 1.00 0.00 C ATOM 359 CD PRO A 26 0.174 11.369 -6.716 1.00 0.00 C ATOM 0 HA PRO A 26 -1.892 12.080 -4.261 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.865 13.925 -6.326 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.645 13.866 -5.069 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.423 13.068 -7.907 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.856 13.417 -6.761 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.003 10.824 -7.644 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.202 11.170 -6.414 1.00 0.00 H new ATOM 367 N GLY A 27 -4.096 11.710 -5.055 1.00 0.00 N ATOM 368 CA GLY A 27 -5.460 11.444 -5.476 1.00 0.00 C ATOM 369 C GLY A 27 -6.455 11.789 -4.365 1.00 0.00 C ATOM 370 O GLY A 27 -6.326 12.822 -3.711 1.00 0.00 O ATOM 0 H GLY A 27 -3.985 11.890 -4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.689 12.027 -6.368 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.562 10.393 -5.747 1.00 0.00 H new ATOM 374 N GLN A 28 -7.424 10.903 -4.187 1.00 0.00 N ATOM 375 CA GLN A 28 -8.439 11.101 -3.167 1.00 0.00 C ATOM 376 C GLN A 28 -8.295 10.050 -2.064 1.00 0.00 C ATOM 377 O GLN A 28 -8.676 10.289 -0.919 1.00 0.00 O ATOM 378 CB GLN A 28 -9.842 11.067 -3.776 1.00 0.00 C ATOM 379 CG GLN A 28 -10.111 12.326 -4.604 1.00 0.00 C ATOM 380 CD GLN A 28 -10.818 11.979 -5.915 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.020 12.130 -6.061 1.00 0.00 O ATOM 382 NE2 GLN A 28 -10.008 11.506 -6.859 1.00 0.00 N ATOM 0 H GLN A 28 -7.527 10.047 -4.732 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.294 12.087 -2.724 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.948 10.184 -4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.585 10.984 -2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.724 13.020 -4.029 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.170 12.833 -4.817 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.011 11.404 -6.671 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.385 11.245 -7.770 1.00 0.00 H new ATOM 391 N THR A 29 -7.744 8.907 -2.448 1.00 0.00 N ATOM 392 CA THR A 29 -7.545 7.819 -1.506 1.00 0.00 C ATOM 393 C THR A 29 -6.083 7.369 -1.512 1.00 0.00 C ATOM 394 O THR A 29 -5.796 6.182 -1.657 1.00 0.00 O ATOM 395 CB THR A 29 -8.527 6.701 -1.862 1.00 0.00 C ATOM 396 OG1 THR A 29 -7.970 6.110 -3.033 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.883 7.237 -2.324 1.00 0.00 C ATOM 0 H THR A 29 -7.429 8.711 -3.398 1.00 0.00 H new ATOM 0 HA THR A 29 -7.749 8.138 -0.484 1.00 0.00 H new ATOM 0 HB THR A 29 -8.669 6.054 -0.997 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.102 5.710 -2.816 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.542 6.402 -2.564 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.329 7.834 -1.528 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.746 7.858 -3.210 1.00 0.00 H new ATOM 405 N CYS A 30 -5.197 8.342 -1.353 1.00 0.00 N ATOM 406 CA CYS A 30 -3.772 8.060 -1.339 1.00 0.00 C ATOM 407 C CYS A 30 -3.458 7.233 -0.091 1.00 0.00 C ATOM 408 O CYS A 30 -3.101 6.060 -0.193 1.00 0.00 O ATOM 409 CB CYS A 30 -2.941 9.344 -1.396 1.00 0.00 C ATOM 410 SG CYS A 30 -1.223 9.174 -0.791 1.00 0.00 S ATOM 0 H CYS A 30 -5.439 9.326 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.503 7.490 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.915 9.698 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.444 10.112 -0.808 1.00 0.00 H new ATOM 415 N TYR A 31 -3.602 7.876 1.058 1.00 0.00 N ATOM 416 CA TYR A 31 -3.338 7.215 2.325 1.00 0.00 C ATOM 417 C TYR A 31 -4.371 6.119 2.596 1.00 0.00 C ATOM 418 O TYR A 31 -4.096 5.169 3.328 1.00 0.00 O ATOM 419 CB TYR A 31 -3.464 8.296 3.400 1.00 0.00 C ATOM 420 CG TYR A 31 -3.325 7.770 4.830 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.414 7.216 5.471 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.109 7.851 5.479 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.282 6.722 6.817 1.00 0.00 C ATOM 424 CE2 TYR A 31 -1.978 7.356 6.825 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.070 6.816 7.428 1.00 0.00 C ATOM 426 OH TYR A 31 -2.946 6.349 8.699 1.00 0.00 O ATOM 0 H TYR A 31 -3.898 8.849 1.138 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.353 6.748 2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.702 9.056 3.228 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.432 8.786 3.296 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.365 7.153 4.963 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.257 8.285 4.978 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.127 6.286 7.330 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.033 7.413 7.344 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.573 5.609 8.838 1.00 0.00 H new ATOM 436 N THR A 32 -5.539 6.288 1.993 1.00 0.00 N ATOM 437 CA THR A 32 -6.614 5.326 2.161 1.00 0.00 C ATOM 438 C THR A 32 -6.252 3.999 1.491 1.00 0.00 C ATOM 439 O THR A 32 -6.493 2.930 2.050 1.00 0.00 O ATOM 440 CB THR A 32 -7.898 5.952 1.613 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.346 6.802 2.665 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.027 4.930 1.455 1.00 0.00 C ATOM 0 H THR A 32 -5.764 7.077 1.387 1.00 0.00 H new ATOM 0 HA THR A 32 -6.773 5.090 3.213 1.00 0.00 H new ATOM 0 HB THR A 32 -7.692 6.418 0.649 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.174 7.250 2.393 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.915 5.426 1.063 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.715 4.147 0.765 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.257 4.489 2.425 1.00 0.00 H new ATOM 450 N CYS A 33 -5.677 4.110 0.302 1.00 0.00 N ATOM 451 CA CYS A 33 -5.279 2.933 -0.450 1.00 0.00 C ATOM 452 C CYS A 33 -4.109 2.269 0.280 1.00 0.00 C ATOM 453 O CYS A 33 -3.873 1.073 0.122 1.00 0.00 O ATOM 454 CB CYS A 33 -4.925 3.279 -1.898 1.00 0.00 C ATOM 455 SG CYS A 33 -3.678 2.182 -2.666 1.00 0.00 S ATOM 0 H CYS A 33 -5.477 4.998 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.115 2.235 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.835 3.247 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.557 4.304 -1.932 1.00 0.00 H new ATOM 460 N CYS A 34 -3.408 3.076 1.064 1.00 0.00 N ATOM 461 CA CYS A 34 -2.269 2.582 1.819 1.00 0.00 C ATOM 462 C CYS A 34 -2.789 1.669 2.931 1.00 0.00 C ATOM 463 O CYS A 34 -2.006 1.023 3.625 1.00 0.00 O ATOM 464 CB CYS A 34 -1.418 3.727 2.371 1.00 0.00 C ATOM 465 SG CYS A 34 -0.314 4.522 1.147 1.00 0.00 S ATOM 0 H CYS A 34 -3.607 4.068 1.192 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.612 2.013 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.081 4.485 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.812 3.347 3.193 1.00 0.00 H new ATOM 470 N SER A 35 -4.107 1.646 3.066 1.00 0.00 N ATOM 471 CA SER A 35 -4.741 0.823 4.082 1.00 0.00 C ATOM 472 C SER A 35 -5.607 -0.251 3.421 1.00 0.00 C ATOM 473 O SER A 35 -6.254 -1.041 4.106 1.00 0.00 O ATOM 474 CB SER A 35 -5.585 1.674 5.032 1.00 0.00 C ATOM 475 OG SER A 35 -6.229 0.884 6.028 1.00 0.00 O ATOM 0 H SER A 35 -4.753 2.184 2.489 1.00 0.00 H new ATOM 0 HA SER A 35 -3.959 0.340 4.667 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.950 2.417 5.514 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.336 2.219 4.460 1.00 0.00 H new ATOM 0 HG SER A 35 -6.399 -0.014 5.674 1.00 0.00 H new ATOM 481 N SER A 36 -5.591 -0.246 2.096 1.00 0.00 N ATOM 482 CA SER A 36 -6.367 -1.210 1.334 1.00 0.00 C ATOM 483 C SER A 36 -5.440 -2.264 0.726 1.00 0.00 C ATOM 484 O SER A 36 -5.709 -3.460 0.819 1.00 0.00 O ATOM 485 CB SER A 36 -7.178 -0.519 0.236 1.00 0.00 C ATOM 486 OG SER A 36 -8.578 -0.745 0.384 1.00 0.00 O ATOM 0 H SER A 36 -5.053 0.410 1.531 1.00 0.00 H new ATOM 0 HA SER A 36 -7.067 -1.699 2.012 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.979 0.553 0.258 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.853 -0.883 -0.739 1.00 0.00 H new ATOM 0 HG SER A 36 -9.061 -0.286 -0.335 1.00 0.00 H new ATOM 492 N CYS A 37 -4.367 -1.781 0.117 1.00 0.00 N ATOM 493 CA CYS A 37 -3.399 -2.667 -0.507 1.00 0.00 C ATOM 494 C CYS A 37 -2.288 -2.953 0.506 1.00 0.00 C ATOM 495 O CYS A 37 -1.138 -3.169 0.126 1.00 0.00 O ATOM 496 CB CYS A 37 -2.848 -2.078 -1.807 1.00 0.00 C ATOM 497 SG CYS A 37 -3.617 -2.734 -3.333 1.00 0.00 S ATOM 0 H CYS A 37 -4.147 -0.788 0.042 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.885 -3.602 -0.787 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.982 -0.997 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.775 -2.265 -1.848 1.00 0.00 H new ATOM 502 N PHE A 38 -2.670 -2.946 1.774 1.00 0.00 N ATOM 503 CA PHE A 38 -1.721 -3.202 2.844 1.00 0.00 C ATOM 504 C PHE A 38 -2.437 -3.668 4.112 1.00 0.00 C ATOM 505 O PHE A 38 -3.660 -3.579 4.208 1.00 0.00 O ATOM 506 CB PHE A 38 -1.006 -1.880 3.133 1.00 0.00 C ATOM 507 CG PHE A 38 -0.008 -1.463 2.051 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.894 -2.361 1.574 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.024 -0.192 1.565 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.820 -1.974 0.570 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.901 0.195 0.560 1.00 0.00 C ATOM 512 CZ PHE A 38 1.804 -0.704 0.084 1.00 0.00 C ATOM 0 H PHE A 38 -3.625 -2.767 2.085 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.024 -3.985 2.544 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.751 -1.093 3.248 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.481 -1.963 4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.906 -3.370 1.959 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.740 0.522 1.944 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.537 -2.688 0.192 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.888 1.203 0.173 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.508 -0.409 -0.680 1.00 0.00 H new ATOM 522 N ASP A 39 -1.645 -4.157 5.055 1.00 0.00 N ATOM 523 CA ASP A 39 -2.188 -4.638 6.314 1.00 0.00 C ATOM 524 C ASP A 39 -1.716 -3.727 7.450 1.00 0.00 C ATOM 525 O ASP A 39 -2.216 -2.614 7.606 1.00 0.00 O ATOM 526 CB ASP A 39 -1.705 -6.058 6.616 1.00 0.00 C ATOM 527 CG ASP A 39 -2.090 -6.593 7.996 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.973 -5.967 8.621 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.493 -7.616 8.396 1.00 0.00 O ATOM 0 H ASP A 39 -0.631 -4.230 4.972 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.275 -4.636 6.234 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.106 -6.731 5.858 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.619 -6.084 6.523 1.00 0.00 H new ATOM 534 N VAL A 40 -0.759 -4.234 8.213 1.00 0.00 N ATOM 535 CA VAL A 40 -0.214 -3.480 9.329 1.00 0.00 C ATOM 536 C VAL A 40 1.052 -2.751 8.877 1.00 0.00 C ATOM 537 O VAL A 40 1.152 -1.532 9.009 1.00 0.00 O ATOM 538 CB VAL A 40 0.024 -4.409 10.521 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.148 -5.404 10.225 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.322 -3.607 11.790 1.00 0.00 C ATOM 0 H VAL A 40 -0.347 -5.158 8.080 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.924 -2.722 9.661 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.890 -4.977 10.691 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.297 -6.052 11.088 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.880 -6.009 9.359 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.070 -4.860 10.016 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.487 -4.291 12.622 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.215 -3.001 11.636 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.523 -2.957 12.017 1.00 0.00 H new ATOM 550 N VAL A 41 1.989 -3.527 8.352 1.00 0.00 N ATOM 551 CA VAL A 41 3.245 -2.971 7.880 1.00 0.00 C ATOM 552 C VAL A 41 3.002 -2.212 6.574 1.00 0.00 C ATOM 553 O VAL A 41 3.443 -1.074 6.421 1.00 0.00 O ATOM 554 CB VAL A 41 4.290 -4.080 7.742 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.692 -3.493 7.570 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.237 -5.034 8.936 1.00 0.00 C ATOM 0 H VAL A 41 1.903 -4.538 8.243 1.00 0.00 H new ATOM 0 HA VAL A 41 3.642 -2.258 8.602 1.00 0.00 H new ATOM 0 HB VAL A 41 4.055 -4.653 6.845 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.416 -4.302 7.474 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.720 -2.873 6.674 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.941 -2.885 8.439 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.990 -5.813 8.813 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.435 -4.480 9.854 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.249 -5.490 8.994 1.00 0.00 H new ATOM 566 N GLY A 42 2.301 -2.873 5.664 1.00 0.00 N ATOM 567 CA GLY A 42 1.994 -2.276 4.376 1.00 0.00 C ATOM 568 C GLY A 42 1.483 -0.843 4.543 1.00 0.00 C ATOM 569 O GLY A 42 1.815 0.035 3.749 1.00 0.00 O ATOM 0 H GLY A 42 1.937 -3.817 5.794 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.886 -2.277 3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.243 -2.876 3.863 1.00 0.00 H new ATOM 573 N GLU A 43 0.684 -0.652 5.583 1.00 0.00 N ATOM 574 CA GLU A 43 0.124 0.659 5.865 1.00 0.00 C ATOM 575 C GLU A 43 1.111 1.492 6.684 1.00 0.00 C ATOM 576 O GLU A 43 1.280 2.685 6.433 1.00 0.00 O ATOM 577 CB GLU A 43 -1.221 0.537 6.584 1.00 0.00 C ATOM 578 CG GLU A 43 -2.035 1.825 6.448 1.00 0.00 C ATOM 579 CD GLU A 43 -2.886 2.071 7.695 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.890 1.342 7.849 1.00 0.00 O ATOM 581 OE2 GLU A 43 -2.514 2.982 8.465 1.00 0.00 O ATOM 0 H GLU A 43 0.411 -1.383 6.240 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.053 1.169 4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.784 -0.299 6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.055 0.317 7.639 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.363 2.669 6.290 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.679 1.761 5.571 1.00 0.00 H new ATOM 588 N GLN A 44 1.737 0.832 7.648 1.00 0.00 N ATOM 589 CA GLN A 44 2.702 1.497 8.505 1.00 0.00 C ATOM 590 C GLN A 44 3.912 1.955 7.688 1.00 0.00 C ATOM 591 O GLN A 44 4.574 2.928 8.044 1.00 0.00 O ATOM 592 CB GLN A 44 3.132 0.586 9.657 1.00 0.00 C ATOM 593 CG GLN A 44 1.996 0.406 10.667 1.00 0.00 C ATOM 594 CD GLN A 44 2.297 1.152 11.969 1.00 0.00 C ATOM 595 OE1 GLN A 44 2.948 0.646 12.868 1.00 0.00 O ATOM 596 NE2 GLN A 44 1.787 2.379 12.019 1.00 0.00 N ATOM 0 H GLN A 44 1.594 -0.157 7.854 1.00 0.00 H new ATOM 0 HA GLN A 44 2.227 2.377 8.939 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.432 -0.386 9.265 1.00 0.00 H new ATOM 0 HB3 GLN A 44 4.003 1.011 10.156 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.063 0.774 10.240 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.855 -0.654 10.876 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.251 2.741 11.230 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.931 2.958 12.846 1.00 0.00 H new ATOM 605 N ALA A 45 4.163 1.232 6.607 1.00 0.00 N ATOM 606 CA ALA A 45 5.282 1.551 5.736 1.00 0.00 C ATOM 607 C ALA A 45 4.842 2.601 4.713 1.00 0.00 C ATOM 608 O ALA A 45 5.564 3.563 4.456 1.00 0.00 O ATOM 609 CB ALA A 45 5.795 0.271 5.074 1.00 0.00 C ATOM 0 H ALA A 45 3.611 0.426 6.314 1.00 0.00 H new ATOM 0 HA ALA A 45 6.107 1.974 6.309 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.634 0.510 4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.121 -0.430 5.842 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.995 -0.181 4.487 1.00 0.00 H new ATOM 615 N CYS A 46 3.660 2.380 4.156 1.00 0.00 N ATOM 616 CA CYS A 46 3.115 3.294 3.167 1.00 0.00 C ATOM 617 C CYS A 46 2.788 4.616 3.864 1.00 0.00 C ATOM 618 O CYS A 46 2.911 5.684 3.267 1.00 0.00 O ATOM 619 CB CYS A 46 1.893 2.702 2.462 1.00 0.00 C ATOM 620 SG CYS A 46 1.365 3.602 0.958 1.00 0.00 S ATOM 0 H CYS A 46 3.064 1.580 4.371 1.00 0.00 H new ATOM 0 HA CYS A 46 3.853 3.470 2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.112 1.669 2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.061 2.679 3.166 1.00 0.00 H new ATOM 625 N GLN A 47 2.377 4.501 5.119 1.00 0.00 N ATOM 626 CA GLN A 47 2.031 5.674 5.903 1.00 0.00 C ATOM 627 C GLN A 47 3.189 6.673 5.904 1.00 0.00 C ATOM 628 O GLN A 47 2.971 7.882 5.837 1.00 0.00 O ATOM 629 CB GLN A 47 1.642 5.283 7.331 1.00 0.00 C ATOM 630 CG GLN A 47 0.126 5.126 7.462 1.00 0.00 C ATOM 631 CD GLN A 47 -0.364 5.647 8.815 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.072 6.759 9.223 1.00 0.00 O ATOM 633 NE2 GLN A 47 -1.123 4.784 9.485 1.00 0.00 N ATOM 0 H GLN A 47 2.276 3.614 5.612 1.00 0.00 H new ATOM 0 HA GLN A 47 1.166 6.152 5.443 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.133 4.348 7.603 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.994 6.043 8.029 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.370 5.669 6.658 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.145 4.076 7.353 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.329 3.869 9.085 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.499 5.038 10.399 1.00 0.00 H new ATOM 642 N MET A 48 4.396 6.131 5.981 1.00 0.00 N ATOM 643 CA MET A 48 5.589 6.960 5.991 1.00 0.00 C ATOM 644 C MET A 48 5.882 7.517 4.596 1.00 0.00 C ATOM 645 O MET A 48 6.370 8.638 4.462 1.00 0.00 O ATOM 646 CB MET A 48 6.783 6.131 6.471 1.00 0.00 C ATOM 647 CG MET A 48 6.748 5.948 7.990 1.00 0.00 C ATOM 648 SD MET A 48 8.411 5.884 8.635 1.00 0.00 S ATOM 649 CE MET A 48 8.234 6.952 10.054 1.00 0.00 C ATOM 0 H MET A 48 4.573 5.128 6.037 1.00 0.00 H new ATOM 0 HA MET A 48 5.421 7.798 6.668 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.773 5.156 5.983 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.712 6.623 6.182 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.202 6.771 8.451 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.216 5.031 8.242 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.188 7.024 10.576 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.924 7.944 9.726 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.482 6.541 10.727 1.00 0.00 H new ATOM 659 N SER A 49 5.572 6.708 3.594 1.00 0.00 N ATOM 660 CA SER A 49 5.796 7.106 2.215 1.00 0.00 C ATOM 661 C SER A 49 4.536 7.764 1.649 1.00 0.00 C ATOM 662 O SER A 49 4.466 8.054 0.455 1.00 0.00 O ATOM 663 CB SER A 49 6.201 5.907 1.354 1.00 0.00 C ATOM 664 OG SER A 49 7.605 5.666 1.402 1.00 0.00 O ATOM 0 H SER A 49 5.168 5.779 3.710 1.00 0.00 H new ATOM 0 HA SER A 49 6.614 7.826 2.196 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.669 5.019 1.695 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.898 6.083 0.322 1.00 0.00 H new ATOM 0 HG SER A 49 7.898 5.268 0.556 1.00 0.00 H new ATOM 670 N ALA A 50 3.573 7.980 2.532 1.00 0.00 N ATOM 671 CA ALA A 50 2.319 8.599 2.135 1.00 0.00 C ATOM 672 C ALA A 50 2.595 10.010 1.612 1.00 0.00 C ATOM 673 O ALA A 50 2.546 10.977 2.371 1.00 0.00 O ATOM 674 CB ALA A 50 1.350 8.594 3.319 1.00 0.00 C ATOM 0 H ALA A 50 3.635 7.738 3.521 1.00 0.00 H new ATOM 0 HA ALA A 50 1.850 8.035 1.329 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.410 9.058 3.022 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.164 7.567 3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.785 9.154 4.147 1.00 0.00 H new ATOM 680 N GLN A 51 2.878 10.083 0.320 1.00 0.00 N ATOM 681 CA GLN A 51 3.162 11.360 -0.313 1.00 0.00 C ATOM 682 C GLN A 51 1.906 11.904 -0.997 1.00 0.00 C ATOM 683 O GLN A 51 1.872 12.046 -2.218 1.00 0.00 O ATOM 684 CB GLN A 51 4.317 11.235 -1.307 1.00 0.00 C ATOM 685 CG GLN A 51 5.385 12.298 -1.044 1.00 0.00 C ATOM 686 CD GLN A 51 5.087 13.580 -1.825 1.00 0.00 C ATOM 687 OE1 GLN A 51 4.149 13.661 -2.600 1.00 0.00 O ATOM 688 NE2 GLN A 51 5.936 14.573 -1.577 1.00 0.00 N ATOM 0 H GLN A 51 2.917 9.279 -0.306 1.00 0.00 H new ATOM 0 HA GLN A 51 3.467 12.066 0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.761 10.242 -1.231 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.939 11.338 -2.324 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.428 12.519 0.022 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.364 11.913 -1.329 1.00 0.00 H new ATOM 0 HE21 GLN A 51 6.701 14.437 -0.916 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.823 15.471 -2.048 1.00 0.00 H new ATOM 697 N CYS A 52 0.903 12.193 -0.179 1.00 0.00 N ATOM 698 CA CYS A 52 -0.351 12.717 -0.691 1.00 0.00 C ATOM 699 C CYS A 52 -0.303 14.244 -0.607 1.00 0.00 C ATOM 700 O CYS A 52 -1.286 14.918 -0.914 1.00 0.00 O ATOM 701 CB CYS A 52 -1.553 12.142 0.062 1.00 0.00 C ATOM 702 SG CYS A 52 -1.275 10.495 0.809 1.00 0.00 S ATOM 0 H CYS A 52 0.934 12.074 0.834 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.478 12.415 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.838 12.839 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.397 12.076 -0.625 1.00 0.00 H new