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= -0.0129 USER MOD Set 1.2: A 47 GLN : amide:sc= -0.606 K(o=-0.62,f=-2.1) USER MOD Set 2.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 22 THR OG1 : rot 88:sc= 0.784 USER MOD Single : A 7 THR OG1 : rot 48:sc= 0.219 USER MOD Single : A 10 THR OG1 : rot -67:sc= 1.2 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0377 USER MOD Single : A 16 SER OG : rot -53:sc= 1 USER MOD Single : A 17 ASN : amide:sc= -0.0278 X(o=-0.028,f=-0.25) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 37:sc= 0.754 USER MOD Single : A 25 THR OG1 : rot -140:sc= -0.363! USER MOD Single : A 28 GLN : amide:sc=-0.000275 X(o=-0.00028,f=-0.012) USER MOD Single : A 29 THR OG1 : rot 64:sc= 0.959 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -29:sc= 0.898 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.829 K(o=-0.83,f=-3.1!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -165:sc= 0.331 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.283 -4.133 -0.557 1.00 0.00 N ATOM 16 CA PRO A 2 6.075 -4.624 0.085 1.00 0.00 C ATOM 17 C PRO A 2 5.827 -6.093 -0.264 1.00 0.00 C ATOM 18 O PRO A 2 4.724 -6.460 -0.667 1.00 0.00 O ATOM 19 CB PRO A 2 4.969 -3.702 -0.401 1.00 0.00 C ATOM 20 CG PRO A 2 5.509 -3.025 -1.650 1.00 0.00 C ATOM 21 CD PRO A 2 7.010 -3.264 -1.698 1.00 0.00 C ATOM 0 HA PRO A 2 6.140 -4.607 1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.062 -4.264 -0.623 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.711 -2.967 0.361 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.029 -3.430 -2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.293 -1.957 -1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.306 -3.736 -2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.563 -2.328 -1.624 1.00 0.00 H new ATOM 29 N GLU A 3 6.870 -6.892 -0.097 1.00 0.00 N ATOM 30 CA GLU A 3 6.778 -8.313 -0.390 1.00 0.00 C ATOM 31 C GLU A 3 6.215 -9.068 0.816 1.00 0.00 C ATOM 32 O GLU A 3 5.397 -9.973 0.659 1.00 0.00 O ATOM 33 CB GLU A 3 8.139 -8.876 -0.803 1.00 0.00 C ATOM 34 CG GLU A 3 9.000 -9.184 0.423 1.00 0.00 C ATOM 35 CD GLU A 3 10.368 -9.733 0.010 1.00 0.00 C ATOM 36 OE1 GLU A 3 11.061 -9.017 -0.745 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.688 -10.855 0.458 1.00 0.00 O ATOM 0 H GLU A 3 7.783 -6.583 0.237 1.00 0.00 H new ATOM 0 HA GLU A 3 6.096 -8.448 -1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.998 -9.784 -1.390 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.654 -8.159 -1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.132 -8.279 1.016 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.490 -9.909 1.057 1.00 0.00 H new ATOM 44 N ASP A 4 6.676 -8.668 1.992 1.00 0.00 N ATOM 45 CA ASP A 4 6.229 -9.296 3.224 1.00 0.00 C ATOM 46 C ASP A 4 4.883 -8.697 3.637 1.00 0.00 C ATOM 47 O ASP A 4 4.181 -9.259 4.476 1.00 0.00 O ATOM 48 CB ASP A 4 7.224 -9.051 4.360 1.00 0.00 C ATOM 49 CG ASP A 4 8.698 -9.120 3.954 1.00 0.00 C ATOM 50 OD1 ASP A 4 9.186 -10.258 3.779 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.303 -8.034 3.829 1.00 0.00 O ATOM 0 H ASP A 4 7.354 -7.917 2.118 1.00 0.00 H new ATOM 0 HA ASP A 4 6.144 -10.368 3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.027 -8.069 4.790 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.044 -9.785 5.145 1.00 0.00 H new ATOM 56 N TRP A 5 4.564 -7.564 3.028 1.00 0.00 N ATOM 57 CA TRP A 5 3.315 -6.883 3.323 1.00 0.00 C ATOM 58 C TRP A 5 2.465 -6.883 2.050 1.00 0.00 C ATOM 59 O TRP A 5 2.648 -7.731 1.178 1.00 0.00 O ATOM 60 CB TRP A 5 3.573 -5.477 3.869 1.00 0.00 C ATOM 61 CG TRP A 5 5.021 -5.231 4.295 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.750 -5.922 5.182 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.893 -4.187 3.812 1.00 0.00 C ATOM 64 NE1 TRP A 5 7.022 -5.403 5.306 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.112 -4.314 4.446 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.660 -3.169 2.871 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.194 -3.457 4.208 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.751 -2.321 2.644 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.984 -2.435 3.274 1.00 0.00 C ATOM 0 H TRP A 5 5.149 -7.101 2.332 1.00 0.00 H new ATOM 0 HA TRP A 5 2.767 -7.404 4.108 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.300 -4.747 3.107 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.919 -5.305 4.724 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.387 -6.778 5.731 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.760 -5.753 5.916 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.714 -3.050 2.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.139 -3.578 4.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.625 -1.522 1.929 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.777 -1.739 3.044 1.00 0.00 H new ATOM 80 N PHE A 6 1.554 -5.923 1.985 1.00 0.00 N ATOM 81 CA PHE A 6 0.675 -5.802 0.834 1.00 0.00 C ATOM 82 C PHE A 6 -0.130 -7.086 0.622 1.00 0.00 C ATOM 83 O PHE A 6 0.439 -8.171 0.522 1.00 0.00 O ATOM 84 CB PHE A 6 1.567 -5.567 -0.386 1.00 0.00 C ATOM 85 CG PHE A 6 0.866 -5.807 -1.725 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.172 -5.013 -2.101 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.281 -6.814 -2.539 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.823 -5.236 -3.343 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.630 -7.037 -3.781 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.408 -6.243 -4.157 1.00 0.00 C ATOM 0 H PHE A 6 1.406 -5.222 2.711 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.029 -4.984 0.987 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.938 -4.542 -0.360 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.436 -6.222 -0.320 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.501 -4.213 -1.455 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.106 -7.444 -2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.648 -4.606 -3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.959 -7.837 -4.427 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.903 -6.412 -5.102 1.00 0.00 H new ATOM 100 N THR A 7 -1.443 -6.918 0.561 1.00 0.00 N ATOM 101 CA THR A 7 -2.333 -8.050 0.363 1.00 0.00 C ATOM 102 C THR A 7 -3.086 -7.910 -0.962 1.00 0.00 C ATOM 103 O THR A 7 -4.089 -7.203 -1.038 1.00 0.00 O ATOM 104 CB THR A 7 -3.256 -8.144 1.579 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.803 -6.834 1.703 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.485 -8.351 2.885 1.00 0.00 C ATOM 0 H THR A 7 -1.912 -6.016 0.645 1.00 0.00 H new ATOM 0 HA THR A 7 -1.775 -8.983 0.287 1.00 0.00 H new ATOM 0 HB THR A 7 -3.959 -8.965 1.438 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.128 -6.531 0.829 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.187 -8.411 3.716 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.912 -9.276 2.826 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.806 -7.513 3.043 1.00 0.00 H new ATOM 114 N PRO A 8 -2.560 -8.615 -1.999 1.00 0.00 N ATOM 115 CA PRO A 8 -3.171 -8.577 -3.317 1.00 0.00 C ATOM 116 C PRO A 8 -4.451 -9.415 -3.352 1.00 0.00 C ATOM 117 O PRO A 8 -5.110 -9.505 -4.386 1.00 0.00 O ATOM 118 CB PRO A 8 -2.099 -9.091 -4.263 1.00 0.00 C ATOM 119 CG PRO A 8 -1.096 -9.832 -3.394 1.00 0.00 C ATOM 120 CD PRO A 8 -1.373 -9.464 -1.945 1.00 0.00 C ATOM 0 HA PRO A 8 -3.489 -7.575 -3.604 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.527 -9.753 -5.016 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.622 -8.269 -4.796 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.188 -10.908 -3.539 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.077 -9.559 -3.669 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.548 -10.352 -1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.528 -8.936 -1.502 1.00 0.00 H new ATOM 128 N ASP A 9 -4.765 -10.006 -2.208 1.00 0.00 N ATOM 129 CA ASP A 9 -5.954 -10.834 -2.095 1.00 0.00 C ATOM 130 C ASP A 9 -7.140 -9.961 -1.680 1.00 0.00 C ATOM 131 O ASP A 9 -8.284 -10.412 -1.699 1.00 0.00 O ATOM 132 CB ASP A 9 -5.771 -11.919 -1.032 1.00 0.00 C ATOM 133 CG ASP A 9 -4.717 -12.977 -1.363 1.00 0.00 C ATOM 134 OD1 ASP A 9 -4.841 -13.581 -2.451 1.00 0.00 O ATOM 135 OD2 ASP A 9 -3.811 -13.159 -0.521 1.00 0.00 O ATOM 0 H ASP A 9 -4.217 -9.928 -1.351 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.131 -11.304 -3.063 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.502 -11.442 -0.090 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.728 -12.417 -0.875 1.00 0.00 H new ATOM 140 N THR A 10 -6.826 -8.726 -1.315 1.00 0.00 N ATOM 141 CA THR A 10 -7.851 -7.786 -0.897 1.00 0.00 C ATOM 142 C THR A 10 -7.541 -6.386 -1.430 1.00 0.00 C ATOM 143 O THR A 10 -7.622 -5.405 -0.693 1.00 0.00 O ATOM 144 CB THR A 10 -7.953 -7.846 0.629 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.869 -6.805 0.957 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.653 -7.430 1.320 1.00 0.00 C ATOM 0 H THR A 10 -5.876 -8.355 -1.300 1.00 0.00 H new ATOM 0 HA THR A 10 -8.823 -8.050 -1.314 1.00 0.00 H new ATOM 0 HB THR A 10 -8.219 -8.858 0.935 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.467 -5.937 0.745 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.780 -7.490 2.401 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.848 -8.096 1.011 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.404 -6.406 1.041 1.00 0.00 H new ATOM 154 N CYS A 11 -7.191 -6.338 -2.707 1.00 0.00 N ATOM 155 CA CYS A 11 -6.868 -5.074 -3.348 1.00 0.00 C ATOM 156 C CYS A 11 -7.050 -5.241 -4.857 1.00 0.00 C ATOM 157 O CYS A 11 -6.997 -6.356 -5.373 1.00 0.00 O ATOM 158 CB CYS A 11 -5.456 -4.604 -2.992 1.00 0.00 C ATOM 159 SG CYS A 11 -5.254 -2.788 -2.896 1.00 0.00 S ATOM 0 H CYS A 11 -7.124 -7.154 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.541 -4.297 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.175 -5.038 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.760 -4.994 -3.735 1.00 0.00 H new ATOM 164 N ALA A 12 -7.262 -4.115 -5.523 1.00 0.00 N ATOM 165 CA ALA A 12 -7.452 -4.122 -6.964 1.00 0.00 C ATOM 166 C ALA A 12 -6.164 -4.593 -7.642 1.00 0.00 C ATOM 167 O ALA A 12 -6.208 -5.368 -8.596 1.00 0.00 O ATOM 168 CB ALA A 12 -7.880 -2.729 -7.429 1.00 0.00 C ATOM 0 H ALA A 12 -7.306 -3.192 -5.091 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.244 -4.817 -7.243 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.023 -2.734 -8.510 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.815 -2.454 -6.941 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.108 -2.005 -7.168 1.00 0.00 H new ATOM 174 N TYR A 13 -5.047 -4.105 -7.122 1.00 0.00 N ATOM 175 CA TYR A 13 -3.749 -4.466 -7.665 1.00 0.00 C ATOM 176 C TYR A 13 -3.250 -5.782 -7.065 1.00 0.00 C ATOM 177 O TYR A 13 -3.320 -5.982 -5.853 1.00 0.00 O ATOM 178 CB TYR A 13 -2.794 -3.341 -7.261 1.00 0.00 C ATOM 179 CG TYR A 13 -3.393 -1.939 -7.394 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.881 -1.510 -8.612 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.446 -1.104 -6.297 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.445 -0.191 -8.737 1.00 0.00 C ATOM 183 CE2 TYR A 13 -4.009 0.215 -6.422 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.481 0.606 -7.636 1.00 0.00 C ATOM 185 OH TYR A 13 -5.013 1.852 -7.755 1.00 0.00 O ATOM 0 H TYR A 13 -5.015 -3.463 -6.330 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.809 -4.596 -8.746 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.483 -3.496 -6.228 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.896 -3.401 -7.877 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.840 -2.163 -9.471 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.065 -1.440 -5.344 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.831 0.157 -9.684 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.055 0.879 -5.571 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.974 2.309 -6.889 1.00 0.00 H new ATOM 195 N GLY A 14 -2.757 -6.646 -7.940 1.00 0.00 N ATOM 196 CA GLY A 14 -2.247 -7.937 -7.512 1.00 0.00 C ATOM 197 C GLY A 14 -0.729 -7.892 -7.326 1.00 0.00 C ATOM 198 O GLY A 14 -0.099 -8.920 -7.080 1.00 0.00 O ATOM 0 H GLY A 14 -2.700 -6.477 -8.944 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.723 -8.228 -6.576 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.504 -8.697 -8.250 1.00 0.00 H new ATOM 202 N ASP A 15 -0.185 -6.691 -7.450 1.00 0.00 N ATOM 203 CA ASP A 15 1.247 -6.499 -7.299 1.00 0.00 C ATOM 204 C ASP A 15 1.509 -5.546 -6.131 1.00 0.00 C ATOM 205 O ASP A 15 0.794 -4.560 -5.956 1.00 0.00 O ATOM 206 CB ASP A 15 1.856 -5.880 -8.559 1.00 0.00 C ATOM 207 CG ASP A 15 1.183 -6.289 -9.870 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.042 -5.828 -10.090 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.824 -7.054 -10.623 1.00 0.00 O ATOM 0 H ASP A 15 -0.710 -5.841 -7.653 1.00 0.00 H new ATOM 0 HA ASP A 15 1.701 -7.474 -7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.813 -4.795 -8.469 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.910 -6.155 -8.608 1.00 0.00 H new ATOM 214 N SER A 16 2.537 -5.873 -5.361 1.00 0.00 N ATOM 215 CA SER A 16 2.901 -5.058 -4.214 1.00 0.00 C ATOM 216 C SER A 16 3.647 -3.805 -4.678 1.00 0.00 C ATOM 217 O SER A 16 3.567 -2.759 -4.037 1.00 0.00 O ATOM 218 CB SER A 16 3.760 -5.851 -3.226 1.00 0.00 C ATOM 219 OG SER A 16 3.836 -7.231 -3.572 1.00 0.00 O ATOM 0 H SER A 16 3.129 -6.690 -5.509 1.00 0.00 H new ATOM 0 HA SER A 16 1.986 -4.760 -3.702 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.764 -5.428 -3.199 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.345 -5.751 -2.223 1.00 0.00 H new ATOM 0 HG SER A 16 2.931 -7.590 -3.686 1.00 0.00 H new ATOM 225 N ASN A 17 4.354 -3.954 -5.789 1.00 0.00 N ATOM 226 CA ASN A 17 5.113 -2.847 -6.346 1.00 0.00 C ATOM 227 C ASN A 17 4.145 -1.790 -6.884 1.00 0.00 C ATOM 228 O ASN A 17 4.081 -0.679 -6.360 1.00 0.00 O ATOM 229 CB ASN A 17 5.996 -3.313 -7.505 1.00 0.00 C ATOM 230 CG ASN A 17 7.459 -3.419 -7.072 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.777 -3.798 -5.956 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.329 -3.065 -8.013 1.00 0.00 N ATOM 0 H ASN A 17 4.417 -4.824 -6.318 1.00 0.00 H new ATOM 0 HA ASN A 17 5.742 -2.438 -5.555 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.649 -4.281 -7.865 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.909 -2.614 -8.337 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.330 -3.101 -7.822 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.995 -2.757 -8.926 1.00 0.00 H new ATOM 239 N THR A 18 3.417 -2.175 -7.922 1.00 0.00 N ATOM 240 CA THR A 18 2.456 -1.274 -8.536 1.00 0.00 C ATOM 241 C THR A 18 1.468 -0.755 -7.490 1.00 0.00 C ATOM 242 O THR A 18 1.042 0.397 -7.552 1.00 0.00 O ATOM 243 CB THR A 18 1.783 -2.018 -9.691 1.00 0.00 C ATOM 244 OG1 THR A 18 1.392 -0.983 -10.589 1.00 0.00 O ATOM 245 CG2 THR A 18 0.462 -2.671 -9.277 1.00 0.00 C ATOM 0 H THR A 18 3.473 -3.098 -8.353 1.00 0.00 H new ATOM 0 HA THR A 18 2.946 -0.389 -8.941 1.00 0.00 H new ATOM 0 HB THR A 18 2.460 -2.781 -10.075 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.948 -1.377 -11.369 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.026 -3.185 -10.134 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.646 -3.389 -8.478 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.228 -1.904 -8.925 1.00 0.00 H new ATOM 253 N ALA A 19 1.132 -1.630 -6.553 1.00 0.00 N ATOM 254 CA ALA A 19 0.202 -1.274 -5.495 1.00 0.00 C ATOM 255 C ALA A 19 0.785 -0.120 -4.677 1.00 0.00 C ATOM 256 O ALA A 19 0.205 0.964 -4.625 1.00 0.00 O ATOM 257 CB ALA A 19 -0.092 -2.507 -4.638 1.00 0.00 C ATOM 0 H ALA A 19 1.487 -2.585 -6.505 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.745 -0.935 -5.914 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.790 -2.240 -3.844 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.531 -3.286 -5.261 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.835 -2.874 -4.198 1.00 0.00 H new ATOM 263 N TRP A 20 1.924 -0.392 -4.057 1.00 0.00 N ATOM 264 CA TRP A 20 2.592 0.610 -3.244 1.00 0.00 C ATOM 265 C TRP A 20 2.805 1.854 -4.108 1.00 0.00 C ATOM 266 O TRP A 20 2.462 2.963 -3.701 1.00 0.00 O ATOM 267 CB TRP A 20 3.893 0.060 -2.655 1.00 0.00 C ATOM 268 CG TRP A 20 4.745 1.111 -1.941 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.283 2.225 -2.455 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.138 1.100 -0.552 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.991 2.931 -1.504 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.900 2.225 -0.310 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.859 0.171 0.465 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.446 2.525 0.944 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.412 0.485 1.712 1.00 0.00 C ATOM 276 CH2 TRP A 20 6.181 1.613 1.973 1.00 0.00 C ATOM 0 H TRP A 20 2.401 -1.292 -4.101 1.00 0.00 H new ATOM 0 HA TRP A 20 1.978 0.883 -2.386 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.653 -0.737 -1.952 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.482 -0.388 -3.456 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.176 2.532 -3.485 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.489 3.809 -1.650 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.265 -0.715 0.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 7.040 3.412 1.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.228 -0.197 2.529 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.572 1.785 2.965 1.00 0.00 H new ATOM 287 N THR A 21 3.372 1.629 -5.284 1.00 0.00 N ATOM 288 CA THR A 21 3.635 2.719 -6.209 1.00 0.00 C ATOM 289 C THR A 21 2.353 3.509 -6.481 1.00 0.00 C ATOM 290 O THR A 21 2.298 4.712 -6.235 1.00 0.00 O ATOM 291 CB THR A 21 4.263 2.125 -7.472 1.00 0.00 C ATOM 292 OG1 THR A 21 5.665 2.266 -7.261 1.00 0.00 O ATOM 293 CG2 THR A 21 3.986 2.971 -8.716 1.00 0.00 C ATOM 0 H THR A 21 3.657 0.708 -5.618 1.00 0.00 H new ATOM 0 HA THR A 21 4.338 3.437 -5.786 1.00 0.00 H new ATOM 0 HB THR A 21 3.882 1.116 -7.627 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.150 1.904 -8.032 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.453 2.506 -9.584 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.910 3.040 -8.877 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.397 3.971 -8.575 1.00 0.00 H new ATOM 301 N THR A 22 1.355 2.799 -6.986 1.00 0.00 N ATOM 302 CA THR A 22 0.077 3.419 -7.294 1.00 0.00 C ATOM 303 C THR A 22 -0.535 4.034 -6.034 1.00 0.00 C ATOM 304 O THR A 22 -1.428 4.876 -6.121 1.00 0.00 O ATOM 305 CB THR A 22 -0.815 2.363 -7.950 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.177 2.094 -9.195 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.185 2.917 -8.344 1.00 0.00 C ATOM 0 H THR A 22 1.405 1.801 -7.190 1.00 0.00 H new ATOM 0 HA THR A 22 0.197 4.245 -7.995 1.00 0.00 H new ATOM 0 HB THR A 22 -0.946 1.524 -7.267 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.495 1.391 -9.073 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.778 2.127 -8.805 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.698 3.284 -7.455 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.057 3.735 -9.053 1.00 0.00 H new ATOM 315 N CYS A 23 -0.030 3.590 -4.892 1.00 0.00 N ATOM 316 CA CYS A 23 -0.516 4.087 -3.616 1.00 0.00 C ATOM 317 C CYS A 23 0.207 5.398 -3.304 1.00 0.00 C ATOM 318 O CYS A 23 -0.392 6.329 -2.768 1.00 0.00 O ATOM 319 CB CYS A 23 -0.334 3.055 -2.501 1.00 0.00 C ATOM 320 SG CYS A 23 -1.888 2.317 -1.877 1.00 0.00 S ATOM 0 H CYS A 23 0.710 2.892 -4.824 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.588 4.271 -3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.310 2.255 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.187 3.528 -1.669 1.00 0.00 H new ATOM 325 N THR A 24 1.485 5.430 -3.653 1.00 0.00 N ATOM 326 CA THR A 24 2.296 6.612 -3.417 1.00 0.00 C ATOM 327 C THR A 24 2.109 7.622 -4.550 1.00 0.00 C ATOM 328 O THR A 24 3.084 8.098 -5.130 1.00 0.00 O ATOM 329 CB THR A 24 3.747 6.161 -3.238 1.00 0.00 C ATOM 330 OG1 THR A 24 3.926 5.162 -4.238 1.00 0.00 O ATOM 331 CG2 THR A 24 3.971 5.414 -1.921 1.00 0.00 C ATOM 0 H THR A 24 1.979 4.656 -4.097 1.00 0.00 H new ATOM 0 HA THR A 24 1.987 7.129 -2.509 1.00 0.00 H new ATOM 0 HB THR A 24 4.404 7.030 -3.278 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.438 5.419 -5.048 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.017 5.117 -1.845 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.717 6.066 -1.085 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.339 4.527 -1.894 1.00 0.00 H new ATOM 339 N THR A 25 0.849 7.921 -4.832 1.00 0.00 N ATOM 340 CA THR A 25 0.522 8.866 -5.885 1.00 0.00 C ATOM 341 C THR A 25 -0.590 9.812 -5.426 1.00 0.00 C ATOM 342 O THR A 25 -1.308 9.515 -4.473 1.00 0.00 O ATOM 343 CB THR A 25 0.162 8.069 -7.140 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.795 7.116 -6.684 1.00 0.00 O ATOM 345 CG2 THR A 25 1.326 7.216 -7.646 1.00 0.00 C ATOM 0 H THR A 25 0.043 7.525 -4.349 1.00 0.00 H new ATOM 0 HA THR A 25 1.373 9.505 -6.121 1.00 0.00 H new ATOM 0 HB THR A 25 -0.154 8.754 -7.927 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.628 6.252 -7.116 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.017 6.671 -8.538 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.171 7.861 -7.889 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.621 6.507 -6.872 1.00 0.00 H new ATOM 353 N PRO A 26 -0.699 10.961 -6.145 1.00 0.00 N ATOM 354 CA PRO A 26 -1.711 11.953 -5.821 1.00 0.00 C ATOM 355 C PRO A 26 -3.096 11.493 -6.281 1.00 0.00 C ATOM 356 O PRO A 26 -3.301 11.212 -7.461 1.00 0.00 O ATOM 357 CB PRO A 26 -1.249 13.226 -6.511 1.00 0.00 C ATOM 358 CG PRO A 26 -0.252 12.788 -7.571 1.00 0.00 C ATOM 359 CD PRO A 26 0.134 11.346 -7.280 1.00 0.00 C ATOM 0 HA PRO A 26 -1.815 12.113 -4.748 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.090 13.754 -6.960 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.787 13.910 -5.799 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.690 12.873 -8.565 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.629 13.430 -7.555 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.051 10.705 -8.142 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.194 11.260 -7.040 1.00 0.00 H new ATOM 367 N GLY A 27 -4.011 11.429 -5.324 1.00 0.00 N ATOM 368 CA GLY A 27 -5.370 11.008 -5.616 1.00 0.00 C ATOM 369 C GLY A 27 -6.297 11.289 -4.431 1.00 0.00 C ATOM 370 O GLY A 27 -6.000 12.139 -3.594 1.00 0.00 O ATOM 0 H GLY A 27 -3.837 11.662 -4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.735 11.531 -6.500 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.383 9.943 -5.848 1.00 0.00 H new ATOM 374 N GLN A 28 -7.402 10.557 -4.399 1.00 0.00 N ATOM 375 CA GLN A 28 -8.374 10.716 -3.331 1.00 0.00 C ATOM 376 C GLN A 28 -8.123 9.687 -2.227 1.00 0.00 C ATOM 377 O GLN A 28 -8.252 9.997 -1.044 1.00 0.00 O ATOM 378 CB GLN A 28 -9.802 10.607 -3.868 1.00 0.00 C ATOM 379 CG GLN A 28 -10.351 11.983 -4.251 1.00 0.00 C ATOM 380 CD GLN A 28 -10.080 12.290 -5.726 1.00 0.00 C ATOM 381 OE1 GLN A 28 -10.611 11.659 -6.625 1.00 0.00 O ATOM 382 NE2 GLN A 28 -9.227 13.291 -5.922 1.00 0.00 N ATOM 0 H GLN A 28 -7.645 9.853 -5.096 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.257 11.713 -2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.818 9.950 -4.738 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.444 10.152 -3.114 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.424 12.017 -4.060 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.892 12.749 -3.626 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -8.819 13.777 -5.123 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -8.981 13.573 -6.871 1.00 0.00 H new ATOM 391 N THR A 29 -7.769 8.484 -2.653 1.00 0.00 N ATOM 392 CA THR A 29 -7.498 7.407 -1.716 1.00 0.00 C ATOM 393 C THR A 29 -6.035 6.970 -1.812 1.00 0.00 C ATOM 394 O THR A 29 -5.746 5.783 -1.955 1.00 0.00 O ATOM 395 CB THR A 29 -8.490 6.276 -1.996 1.00 0.00 C ATOM 396 OG1 THR A 29 -7.972 5.642 -3.163 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.862 6.795 -2.432 1.00 0.00 C ATOM 0 H THR A 29 -7.663 8.231 -3.635 1.00 0.00 H new ATOM 0 HA THR A 29 -7.639 7.735 -0.686 1.00 0.00 H new ATOM 0 HB THR A 29 -8.602 5.661 -1.103 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.095 5.254 -2.962 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.528 5.952 -2.618 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.281 7.421 -1.645 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.756 7.382 -3.345 1.00 0.00 H new ATOM 405 N CYS A 30 -5.151 7.954 -1.731 1.00 0.00 N ATOM 406 CA CYS A 30 -3.725 7.686 -1.807 1.00 0.00 C ATOM 407 C CYS A 30 -3.291 7.019 -0.500 1.00 0.00 C ATOM 408 O CYS A 30 -2.571 6.022 -0.518 1.00 0.00 O ATOM 409 CB CYS A 30 -2.925 8.959 -2.092 1.00 0.00 C ATOM 410 SG CYS A 30 -1.131 8.829 -1.754 1.00 0.00 S ATOM 0 H CYS A 30 -5.395 8.937 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.522 7.014 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.065 9.233 -3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.336 9.771 -1.492 1.00 0.00 H new ATOM 415 N TYR A 31 -3.747 7.597 0.601 1.00 0.00 N ATOM 416 CA TYR A 31 -3.415 7.071 1.914 1.00 0.00 C ATOM 417 C TYR A 31 -4.476 6.078 2.392 1.00 0.00 C ATOM 418 O TYR A 31 -4.271 5.370 3.377 1.00 0.00 O ATOM 419 CB TYR A 31 -3.398 8.275 2.859 1.00 0.00 C ATOM 420 CG TYR A 31 -3.198 7.908 4.331 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.260 7.437 5.075 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.955 8.048 4.913 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.071 7.092 6.461 1.00 0.00 C ATOM 424 CE2 TYR A 31 -1.766 7.703 6.299 1.00 0.00 C ATOM 425 CZ TYR A 31 -2.834 7.242 7.004 1.00 0.00 C ATOM 426 OH TYR A 31 -2.655 6.916 8.312 1.00 0.00 O ATOM 0 H TYR A 31 -4.344 8.424 0.611 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.460 6.547 1.887 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.601 8.953 2.553 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.337 8.819 2.755 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.233 7.327 4.619 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.124 8.416 4.330 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.894 6.723 7.055 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.799 7.808 6.767 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.278 6.201 8.559 1.00 0.00 H new ATOM 436 N THR A 32 -5.587 6.057 1.671 1.00 0.00 N ATOM 437 CA THR A 32 -6.681 5.162 2.009 1.00 0.00 C ATOM 438 C THR A 32 -6.473 3.795 1.355 1.00 0.00 C ATOM 439 O THR A 32 -6.906 2.774 1.889 1.00 0.00 O ATOM 440 CB THR A 32 -7.990 5.839 1.598 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.262 6.745 2.664 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.179 4.876 1.616 1.00 0.00 C ATOM 0 H THR A 32 -5.753 6.645 0.854 1.00 0.00 H new ATOM 0 HA THR A 32 -6.719 4.972 3.082 1.00 0.00 H new ATOM 0 HB THR A 32 -7.881 6.262 0.600 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.094 7.228 2.478 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.082 5.408 1.316 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.994 4.056 0.922 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.309 4.478 2.622 1.00 0.00 H new ATOM 450 N CYS A 33 -5.811 3.818 0.208 1.00 0.00 N ATOM 451 CA CYS A 33 -5.540 2.593 -0.525 1.00 0.00 C ATOM 452 C CYS A 33 -4.592 1.732 0.311 1.00 0.00 C ATOM 453 O CYS A 33 -4.758 0.515 0.390 1.00 0.00 O ATOM 454 CB CYS A 33 -4.973 2.880 -1.917 1.00 0.00 C ATOM 455 SG CYS A 33 -3.333 3.692 -1.924 1.00 0.00 S ATOM 0 H CYS A 33 -5.454 4.666 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.471 2.051 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.900 1.941 -2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.678 3.511 -2.458 1.00 0.00 H new ATOM 460 N CYS A 34 -3.618 2.397 0.916 1.00 0.00 N ATOM 461 CA CYS A 34 -2.643 1.708 1.744 1.00 0.00 C ATOM 462 C CYS A 34 -3.396 0.920 2.818 1.00 0.00 C ATOM 463 O CYS A 34 -2.963 -0.160 3.219 1.00 0.00 O ATOM 464 CB CYS A 34 -1.631 2.680 2.354 1.00 0.00 C ATOM 465 SG CYS A 34 -0.802 3.780 1.150 1.00 0.00 S ATOM 0 H CYS A 34 -3.484 3.406 0.849 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.062 1.020 1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.141 3.295 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.871 2.106 2.884 1.00 0.00 H new ATOM 470 N SER A 35 -4.511 1.490 3.253 1.00 0.00 N ATOM 471 CA SER A 35 -5.328 0.854 4.272 1.00 0.00 C ATOM 472 C SER A 35 -6.170 -0.261 3.648 1.00 0.00 C ATOM 473 O SER A 35 -6.943 -0.921 4.340 1.00 0.00 O ATOM 474 CB SER A 35 -6.230 1.874 4.969 1.00 0.00 C ATOM 475 OG SER A 35 -7.158 1.249 5.853 1.00 0.00 O ATOM 0 H SER A 35 -4.867 2.385 2.918 1.00 0.00 H new ATOM 0 HA SER A 35 -4.665 0.423 5.022 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.615 2.580 5.528 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.774 2.449 4.220 1.00 0.00 H new ATOM 0 HG SER A 35 -7.362 0.347 5.529 1.00 0.00 H new ATOM 481 N SER A 36 -5.991 -0.436 2.347 1.00 0.00 N ATOM 482 CA SER A 36 -6.724 -1.459 1.622 1.00 0.00 C ATOM 483 C SER A 36 -5.795 -2.168 0.634 1.00 0.00 C ATOM 484 O SER A 36 -6.258 -2.842 -0.285 1.00 0.00 O ATOM 485 CB SER A 36 -7.924 -0.860 0.885 1.00 0.00 C ATOM 486 OG SER A 36 -9.131 -1.559 1.174 1.00 0.00 O ATOM 0 H SER A 36 -5.349 0.114 1.776 1.00 0.00 H new ATOM 0 HA SER A 36 -7.100 -2.185 2.343 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.036 0.187 1.165 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.739 -0.885 -0.189 1.00 0.00 H new ATOM 0 HG SER A 36 -9.873 -1.145 0.686 1.00 0.00 H new ATOM 492 N CYS A 37 -4.501 -1.993 0.858 1.00 0.00 N ATOM 493 CA CYS A 37 -3.503 -2.607 -0.001 1.00 0.00 C ATOM 494 C CYS A 37 -2.333 -3.064 0.873 1.00 0.00 C ATOM 495 O CYS A 37 -1.242 -3.324 0.369 1.00 0.00 O ATOM 496 CB CYS A 37 -3.050 -1.657 -1.111 1.00 0.00 C ATOM 497 SG CYS A 37 -3.366 -2.257 -2.811 1.00 0.00 S ATOM 0 H CYS A 37 -4.121 -1.435 1.622 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.936 -3.470 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.554 -0.700 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.982 -1.473 -0.999 1.00 0.00 H new ATOM 502 N PHE A 38 -2.600 -3.147 2.168 1.00 0.00 N ATOM 503 CA PHE A 38 -1.583 -3.567 3.116 1.00 0.00 C ATOM 504 C PHE A 38 -2.219 -4.114 4.396 1.00 0.00 C ATOM 505 O PHE A 38 -3.437 -4.062 4.560 1.00 0.00 O ATOM 506 CB PHE A 38 -0.755 -2.328 3.462 1.00 0.00 C ATOM 507 CG PHE A 38 0.001 -1.733 2.272 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.898 -2.493 1.588 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.224 -0.445 1.900 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.599 -1.940 0.483 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.477 0.107 0.795 1.00 0.00 C ATOM 512 CZ PHE A 38 1.374 -0.652 0.110 1.00 0.00 C ATOM 0 H PHE A 38 -3.506 -2.930 2.583 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.971 -4.357 2.680 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.415 -1.567 3.877 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.039 -2.588 4.241 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.077 -3.516 1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.935 0.158 2.444 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.311 -2.543 -0.061 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.298 1.130 0.499 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.907 -0.232 -0.730 1.00 0.00 H new ATOM 522 N ASP A 39 -1.366 -4.627 5.270 1.00 0.00 N ATOM 523 CA ASP A 39 -1.829 -5.183 6.530 1.00 0.00 C ATOM 524 C ASP A 39 -1.507 -4.207 7.663 1.00 0.00 C ATOM 525 O ASP A 39 -2.375 -3.458 8.108 1.00 0.00 O ATOM 526 CB ASP A 39 -1.131 -6.510 6.836 1.00 0.00 C ATOM 527 CG ASP A 39 -1.402 -7.076 8.232 1.00 0.00 C ATOM 528 OD1 ASP A 39 -1.302 -6.284 9.194 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.702 -8.287 8.305 1.00 0.00 O ATOM 0 H ASP A 39 -0.356 -4.669 5.131 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.903 -5.350 6.450 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.442 -7.246 6.095 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.056 -6.374 6.718 1.00 0.00 H new ATOM 534 N VAL A 40 -0.256 -4.247 8.098 1.00 0.00 N ATOM 535 CA VAL A 40 0.192 -3.375 9.170 1.00 0.00 C ATOM 536 C VAL A 40 1.489 -2.681 8.750 1.00 0.00 C ATOM 537 O VAL A 40 1.625 -1.468 8.901 1.00 0.00 O ATOM 538 CB VAL A 40 0.335 -4.173 10.468 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.541 -5.112 10.404 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.429 -3.240 11.677 1.00 0.00 C ATOM 0 H VAL A 40 0.461 -4.870 7.727 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.546 -2.596 9.362 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.559 -4.785 10.586 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.620 -5.667 11.339 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.415 -5.810 9.577 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.449 -4.528 10.251 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.530 -3.832 12.587 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.298 -2.590 11.569 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.473 -2.632 11.738 1.00 0.00 H new ATOM 550 N VAL A 41 2.409 -3.480 8.230 1.00 0.00 N ATOM 551 CA VAL A 41 3.690 -2.958 7.786 1.00 0.00 C ATOM 552 C VAL A 41 3.500 -2.204 6.469 1.00 0.00 C ATOM 553 O VAL A 41 4.006 -1.095 6.305 1.00 0.00 O ATOM 554 CB VAL A 41 4.711 -4.093 7.683 1.00 0.00 C ATOM 555 CG1 VAL A 41 6.126 -3.542 7.496 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.636 -5.010 8.906 1.00 0.00 C ATOM 0 H VAL A 41 2.293 -4.486 8.106 1.00 0.00 H new ATOM 0 HA VAL A 41 4.085 -2.248 8.513 1.00 0.00 H new ATOM 0 HB VAL A 41 4.464 -4.687 6.803 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.832 -4.369 7.426 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.168 -2.950 6.582 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.387 -2.913 8.347 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.372 -5.808 8.808 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.845 -4.433 9.807 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.638 -5.443 8.976 1.00 0.00 H new ATOM 566 N GLY A 42 2.768 -2.835 5.562 1.00 0.00 N ATOM 567 CA GLY A 42 2.505 -2.238 4.264 1.00 0.00 C ATOM 568 C GLY A 42 1.777 -0.900 4.414 1.00 0.00 C ATOM 569 O GLY A 42 2.038 0.040 3.665 1.00 0.00 O ATOM 0 H GLY A 42 2.349 -3.754 5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.444 -2.088 3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.903 -2.918 3.662 1.00 0.00 H new ATOM 573 N GLU A 43 0.879 -0.858 5.387 1.00 0.00 N ATOM 574 CA GLU A 43 0.111 0.349 5.644 1.00 0.00 C ATOM 575 C GLU A 43 0.955 1.358 6.427 1.00 0.00 C ATOM 576 O GLU A 43 1.035 2.527 6.054 1.00 0.00 O ATOM 577 CB GLU A 43 -1.186 0.026 6.388 1.00 0.00 C ATOM 578 CG GLU A 43 -2.252 1.091 6.120 1.00 0.00 C ATOM 579 CD GLU A 43 -3.447 0.919 7.060 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.978 -0.212 7.102 1.00 0.00 O ATOM 581 OE2 GLU A 43 -3.803 1.923 7.714 1.00 0.00 O ATOM 0 H GLU A 43 0.666 -1.640 6.007 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.159 0.795 4.687 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.556 -0.950 6.075 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.990 -0.036 7.458 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.821 2.083 6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.586 1.024 5.085 1.00 0.00 H new ATOM 588 N GLN A 44 1.563 0.868 7.497 1.00 0.00 N ATOM 589 CA GLN A 44 2.397 1.712 8.336 1.00 0.00 C ATOM 590 C GLN A 44 3.630 2.178 7.559 1.00 0.00 C ATOM 591 O GLN A 44 4.198 3.227 7.860 1.00 0.00 O ATOM 592 CB GLN A 44 2.800 0.983 9.619 1.00 0.00 C ATOM 593 CG GLN A 44 3.995 0.060 9.373 1.00 0.00 C ATOM 594 CD GLN A 44 5.307 0.747 9.757 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.332 1.750 10.452 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.392 0.154 9.267 1.00 0.00 N ATOM 0 H GLN A 44 1.495 -0.103 7.802 1.00 0.00 H new ATOM 0 HA GLN A 44 1.819 2.590 8.624 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.051 1.710 10.391 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.957 0.401 9.991 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.877 -0.856 9.952 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.026 -0.229 8.322 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.300 -0.683 8.692 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.316 0.537 9.466 1.00 0.00 H new ATOM 605 N ALA A 45 4.009 1.375 6.575 1.00 0.00 N ATOM 606 CA ALA A 45 5.164 1.692 5.753 1.00 0.00 C ATOM 607 C ALA A 45 4.740 2.637 4.628 1.00 0.00 C ATOM 608 O ALA A 45 5.516 3.494 4.207 1.00 0.00 O ATOM 609 CB ALA A 45 5.785 0.397 5.225 1.00 0.00 C ATOM 0 H ALA A 45 3.536 0.505 6.329 1.00 0.00 H new ATOM 0 HA ALA A 45 5.926 2.203 6.342 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.652 0.634 4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.096 -0.226 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.050 -0.141 4.626 1.00 0.00 H new ATOM 615 N CYS A 46 3.511 2.449 4.172 1.00 0.00 N ATOM 616 CA CYS A 46 2.974 3.274 3.103 1.00 0.00 C ATOM 617 C CYS A 46 2.469 4.582 3.714 1.00 0.00 C ATOM 618 O CYS A 46 2.346 5.590 3.018 1.00 0.00 O ATOM 619 CB CYS A 46 1.877 2.547 2.323 1.00 0.00 C ATOM 620 SG CYS A 46 1.088 3.538 1.003 1.00 0.00 S ATOM 0 H CYS A 46 2.871 1.737 4.523 1.00 0.00 H new ATOM 0 HA CYS A 46 3.759 3.491 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.303 1.648 1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.107 2.222 3.023 1.00 0.00 H new ATOM 625 N GLN A 47 2.189 4.525 5.007 1.00 0.00 N ATOM 626 CA GLN A 47 1.699 5.693 5.720 1.00 0.00 C ATOM 627 C GLN A 47 2.714 6.834 5.629 1.00 0.00 C ATOM 628 O GLN A 47 2.392 7.919 5.147 1.00 0.00 O ATOM 629 CB GLN A 47 1.384 5.354 7.178 1.00 0.00 C ATOM 630 CG GLN A 47 -0.069 4.903 7.335 1.00 0.00 C ATOM 631 CD GLN A 47 -0.296 4.248 8.699 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.492 3.050 8.816 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.260 5.099 9.720 1.00 0.00 N ATOM 0 H GLN A 47 2.292 3.688 5.580 1.00 0.00 H new ATOM 0 HA GLN A 47 0.771 6.019 5.249 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.052 4.566 7.524 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.568 6.226 7.806 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.733 5.760 7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.322 4.199 6.543 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.091 6.091 9.552 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.401 4.760 10.672 1.00 0.00 H new ATOM 642 N MET A 48 3.920 6.550 6.100 1.00 0.00 N ATOM 643 CA MET A 48 4.984 7.539 6.078 1.00 0.00 C ATOM 644 C MET A 48 5.448 7.814 4.646 1.00 0.00 C ATOM 645 O MET A 48 5.739 8.955 4.292 1.00 0.00 O ATOM 646 CB MET A 48 6.165 7.037 6.910 1.00 0.00 C ATOM 647 CG MET A 48 5.920 7.262 8.403 1.00 0.00 C ATOM 648 SD MET A 48 7.443 7.727 9.209 1.00 0.00 S ATOM 649 CE MET A 48 6.849 7.975 10.874 1.00 0.00 C ATOM 0 H MET A 48 4.183 5.649 6.499 1.00 0.00 H new ATOM 0 HA MET A 48 4.600 8.468 6.500 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.323 5.975 6.720 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.075 7.554 6.605 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.172 8.042 8.544 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.522 6.354 8.855 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.678 8.272 11.516 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.090 8.757 10.877 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.416 7.047 11.248 1.00 0.00 H new ATOM 659 N SER A 49 5.502 6.748 3.861 1.00 0.00 N ATOM 660 CA SER A 49 5.925 6.860 2.475 1.00 0.00 C ATOM 661 C SER A 49 4.920 7.702 1.687 1.00 0.00 C ATOM 662 O SER A 49 5.304 8.625 0.971 1.00 0.00 O ATOM 663 CB SER A 49 6.080 5.480 1.834 1.00 0.00 C ATOM 664 OG SER A 49 6.712 5.552 0.558 1.00 0.00 O ATOM 0 H SER A 49 5.260 5.803 4.158 1.00 0.00 H new ATOM 0 HA SER A 49 6.897 7.352 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.665 4.838 2.493 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.099 5.018 1.727 1.00 0.00 H new ATOM 0 HG SER A 49 6.589 4.703 0.084 1.00 0.00 H new ATOM 670 N ALA A 50 3.651 7.353 1.846 1.00 0.00 N ATOM 671 CA ALA A 50 2.588 8.065 1.158 1.00 0.00 C ATOM 672 C ALA A 50 2.787 9.571 1.341 1.00 0.00 C ATOM 673 O ALA A 50 2.690 10.083 2.456 1.00 0.00 O ATOM 674 CB ALA A 50 1.232 7.589 1.682 1.00 0.00 C ATOM 0 H ALA A 50 3.336 6.587 2.441 1.00 0.00 H new ATOM 0 HA ALA A 50 2.616 7.856 0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.434 8.123 1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.128 6.519 1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.166 7.785 2.752 1.00 0.00 H new ATOM 680 N GLN A 51 3.062 10.239 0.231 1.00 0.00 N ATOM 681 CA GLN A 51 3.276 11.676 0.255 1.00 0.00 C ATOM 682 C GLN A 51 2.020 12.407 -0.224 1.00 0.00 C ATOM 683 O GLN A 51 2.086 13.229 -1.137 1.00 0.00 O ATOM 684 CB GLN A 51 4.491 12.064 -0.589 1.00 0.00 C ATOM 685 CG GLN A 51 5.572 12.717 0.274 1.00 0.00 C ATOM 686 CD GLN A 51 6.230 13.886 -0.462 1.00 0.00 C ATOM 687 OE1 GLN A 51 7.297 13.768 -1.041 1.00 0.00 O ATOM 688 NE2 GLN A 51 5.535 15.019 -0.407 1.00 0.00 N ATOM 0 H GLN A 51 3.142 9.812 -0.692 1.00 0.00 H new ATOM 0 HA GLN A 51 3.479 11.976 1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.897 11.178 -1.078 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.186 12.752 -1.378 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.133 13.071 1.207 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.328 11.977 0.538 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.648 15.049 0.095 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.889 15.858 -0.867 1.00 0.00 H new ATOM 697 N CYS A 52 0.905 12.083 0.415 1.00 0.00 N ATOM 698 CA CYS A 52 -0.364 12.698 0.065 1.00 0.00 C ATOM 699 C CYS A 52 -0.918 13.395 1.310 1.00 0.00 C ATOM 700 O CYS A 52 -0.253 14.247 1.897 1.00 0.00 O ATOM 701 CB CYS A 52 -1.350 11.677 -0.505 1.00 0.00 C ATOM 702 SG CYS A 52 -1.048 9.948 0.011 1.00 0.00 S ATOM 0 H CYS A 52 0.854 11.402 1.173 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.210 13.434 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.359 11.960 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.316 11.728 -1.593 1.00 0.00 H new