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=-0.000612 USER MOD Set 1.2: A 47 GLN : amide:sc= -0.669 K(o=-0.67,f=-0.097) USER MOD Single : A 7 THR OG1 : rot 34:sc= -3.32! USER MOD Single : A 10 THR OG1 : rot -45:sc= 0.975 USER MOD Single : A 13 TYR OH : rot 159:sc= -0.533 USER MOD Single : A 16 SER OG : rot -170:sc= -1.4 USER MOD Single : A 17 ASN : amide:sc= -0.0186 X(o=-0.019,f=0) 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 22 THR OG1 : rot 104:sc= 1.17 USER MOD Single : A 24 THR OG1 : rot -90:sc= 0.368 USER MOD Single : A 25 THR OG1 : rot -133:sc= 0.391 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 69:sc= 0.42 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -31:sc= 0.696 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.0922 X(o=-0.092,f=-0.38!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -154:sc= -0.226 USER MOD Single : A 51 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.673 -4.503 -0.012 1.00 0.00 N ATOM 16 CA PRO A 2 6.282 -4.829 0.248 1.00 0.00 C ATOM 17 C PRO A 2 6.011 -6.314 0.002 1.00 0.00 C ATOM 18 O PRO A 2 4.880 -6.775 0.146 1.00 0.00 O ATOM 19 CB PRO A 2 5.486 -3.919 -0.674 1.00 0.00 C ATOM 20 CG PRO A 2 6.461 -3.453 -1.743 1.00 0.00 C ATOM 21 CD PRO A 2 7.866 -3.784 -1.268 1.00 0.00 C ATOM 0 HA PRO A 2 5.999 -4.666 1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.645 -4.452 -1.118 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.073 -3.072 -0.126 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.252 -3.947 -2.692 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.358 -2.381 -1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.397 -4.396 -1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.457 -2.880 -1.120 1.00 0.00 H new ATOM 29 N GLU A 3 7.069 -7.023 -0.366 1.00 0.00 N ATOM 30 CA GLU A 3 6.960 -8.446 -0.633 1.00 0.00 C ATOM 31 C GLU A 3 6.603 -9.202 0.648 1.00 0.00 C ATOM 32 O GLU A 3 6.260 -10.382 0.603 1.00 0.00 O ATOM 33 CB GLU A 3 8.252 -8.989 -1.248 1.00 0.00 C ATOM 34 CG GLU A 3 9.365 -9.071 -0.201 1.00 0.00 C ATOM 35 CD GLU A 3 10.632 -9.688 -0.796 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.558 -10.874 -1.183 1.00 0.00 O ATOM 37 OE2 GLU A 3 11.647 -8.960 -0.849 1.00 0.00 O ATOM 0 H GLU A 3 8.006 -6.637 -0.485 1.00 0.00 H new ATOM 0 HA GLU A 3 6.159 -8.599 -1.356 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.071 -9.978 -1.670 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.567 -8.345 -2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.586 -8.074 0.179 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.029 -9.668 0.647 1.00 0.00 H new ATOM 44 N ASP A 4 6.695 -8.490 1.762 1.00 0.00 N ATOM 45 CA ASP A 4 6.386 -9.078 3.054 1.00 0.00 C ATOM 46 C ASP A 4 5.035 -8.548 3.541 1.00 0.00 C ATOM 47 O ASP A 4 4.493 -9.037 4.531 1.00 0.00 O ATOM 48 CB ASP A 4 7.443 -8.706 4.096 1.00 0.00 C ATOM 49 CG ASP A 4 7.654 -9.742 5.201 1.00 0.00 C ATOM 50 OD1 ASP A 4 8.397 -10.712 4.935 1.00 0.00 O ATOM 51 OD2 ASP A 4 7.069 -9.542 6.287 1.00 0.00 O ATOM 0 H ASP A 4 6.979 -7.511 1.796 1.00 0.00 H new ATOM 0 HA ASP A 4 6.363 -10.161 2.934 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.392 -8.542 3.586 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.161 -7.759 4.556 1.00 0.00 H new ATOM 56 N TRP A 5 4.531 -7.556 2.822 1.00 0.00 N ATOM 57 CA TRP A 5 3.255 -6.955 3.169 1.00 0.00 C ATOM 58 C TRP A 5 2.386 -6.931 1.909 1.00 0.00 C ATOM 59 O TRP A 5 2.546 -7.771 1.025 1.00 0.00 O ATOM 60 CB TRP A 5 3.451 -5.568 3.786 1.00 0.00 C ATOM 61 CG TRP A 5 4.885 -5.286 4.238 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.624 -5.976 5.117 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.728 -4.202 3.795 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.877 -5.419 5.272 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.942 -4.305 4.443 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.474 -3.167 2.877 1.00 0.00 C ATOM 67 CZ2 TRP A 5 7.997 -3.407 4.243 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.538 -2.278 2.688 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.766 -2.369 3.333 1.00 0.00 C ATOM 0 H TRP A 5 4.983 -7.154 2.001 1.00 0.00 H new ATOM 0 HA TRP A 5 2.746 -7.544 3.932 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.155 -4.813 3.058 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.784 -5.465 4.642 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.282 -6.858 5.639 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.619 -5.762 5.882 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.532 -3.066 2.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.938 -3.510 4.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.395 -1.464 1.992 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.539 -1.642 3.133 1.00 0.00 H new ATOM 80 N PHE A 6 1.485 -5.960 1.868 1.00 0.00 N ATOM 81 CA PHE A 6 0.591 -5.816 0.732 1.00 0.00 C ATOM 82 C PHE A 6 -0.224 -7.092 0.510 1.00 0.00 C ATOM 83 O PHE A 6 0.341 -8.161 0.282 1.00 0.00 O ATOM 84 CB PHE A 6 1.467 -5.564 -0.497 1.00 0.00 C ATOM 85 CG PHE A 6 0.743 -5.769 -1.829 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.202 -4.878 -2.234 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.044 -6.842 -2.609 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.874 -5.068 -3.470 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.372 -7.032 -3.845 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.572 -6.141 -4.250 1.00 0.00 C ATOM 0 H PHE A 6 1.355 -5.265 2.604 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.107 -4.998 0.909 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.848 -4.544 -0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.330 -6.229 -0.458 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.441 -4.026 -1.615 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.794 -7.549 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.625 -4.361 -3.791 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.611 -7.884 -4.464 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.082 -6.285 -5.191 1.00 0.00 H new ATOM 100 N THR A 7 -1.537 -6.938 0.586 1.00 0.00 N ATOM 101 CA THR A 7 -2.435 -8.065 0.396 1.00 0.00 C ATOM 102 C THR A 7 -3.171 -7.941 -0.940 1.00 0.00 C ATOM 103 O THR A 7 -4.132 -7.183 -1.055 1.00 0.00 O ATOM 104 CB THR A 7 -3.373 -8.130 1.603 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.046 -6.874 1.588 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.617 -8.132 2.933 1.00 0.00 C ATOM 0 H THR A 7 -2.001 -6.050 0.777 1.00 0.00 H new ATOM 0 HA THR A 7 -1.885 -9.005 0.342 1.00 0.00 H new ATOM 0 HB THR A 7 -3.990 -9.026 1.535 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.177 -6.584 0.661 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.330 -8.179 3.756 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.956 -8.998 2.975 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.026 -7.220 3.017 1.00 0.00 H new ATOM 114 N PRO A 8 -2.679 -8.718 -1.941 1.00 0.00 N ATOM 115 CA PRO A 8 -3.279 -8.703 -3.264 1.00 0.00 C ATOM 116 C PRO A 8 -4.603 -9.469 -3.274 1.00 0.00 C ATOM 117 O PRO A 8 -5.247 -9.590 -4.316 1.00 0.00 O ATOM 118 CB PRO A 8 -2.231 -9.317 -4.179 1.00 0.00 C ATOM 119 CG PRO A 8 -1.277 -10.074 -3.270 1.00 0.00 C ATOM 120 CD PRO A 8 -1.542 -9.629 -1.841 1.00 0.00 C ATOM 0 HA PRO A 8 -3.539 -7.698 -3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.691 -9.986 -4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.705 -8.547 -4.743 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.428 -11.149 -3.369 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.243 -9.870 -3.548 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.771 -10.479 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.672 -9.131 -1.414 1.00 0.00 H new ATOM 128 N ASP A 9 -4.971 -9.967 -2.103 1.00 0.00 N ATOM 129 CA ASP A 9 -6.207 -10.718 -1.964 1.00 0.00 C ATOM 130 C ASP A 9 -7.325 -9.774 -1.516 1.00 0.00 C ATOM 131 O ASP A 9 -8.478 -10.184 -1.398 1.00 0.00 O ATOM 132 CB ASP A 9 -6.068 -11.818 -0.910 1.00 0.00 C ATOM 133 CG ASP A 9 -6.318 -13.239 -1.420 1.00 0.00 C ATOM 134 OD1 ASP A 9 -6.257 -13.416 -2.656 1.00 0.00 O ATOM 135 OD2 ASP A 9 -6.564 -14.114 -0.563 1.00 0.00 O ATOM 0 H ASP A 9 -4.435 -9.865 -1.241 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.437 -11.170 -2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.064 -11.771 -0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.765 -11.612 -0.098 1.00 0.00 H new ATOM 140 N THR A 10 -6.944 -8.527 -1.281 1.00 0.00 N ATOM 141 CA THR A 10 -7.899 -7.521 -0.849 1.00 0.00 C ATOM 142 C THR A 10 -7.559 -6.163 -1.465 1.00 0.00 C ATOM 143 O THR A 10 -7.667 -5.132 -0.803 1.00 0.00 O ATOM 144 CB THR A 10 -7.914 -7.508 0.681 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.914 -6.549 1.011 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.629 -6.926 1.274 1.00 0.00 C ATOM 0 H THR A 10 -5.986 -8.190 -1.382 1.00 0.00 H new ATOM 0 HA THR A 10 -8.905 -7.757 -1.196 1.00 0.00 H new ATOM 0 HB THR A 10 -8.057 -8.523 1.051 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.804 -5.755 0.448 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.692 -6.940 2.362 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.776 -7.524 0.952 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.503 -5.899 0.931 1.00 0.00 H new ATOM 154 N CYS A 11 -7.154 -6.206 -2.726 1.00 0.00 N ATOM 155 CA CYS A 11 -6.797 -4.991 -3.439 1.00 0.00 C ATOM 156 C CYS A 11 -7.098 -5.200 -4.924 1.00 0.00 C ATOM 157 O CYS A 11 -7.255 -6.333 -5.376 1.00 0.00 O ATOM 158 CB CYS A 11 -5.336 -4.604 -3.201 1.00 0.00 C ATOM 159 SG CYS A 11 -5.002 -2.805 -3.238 1.00 0.00 S ATOM 0 H CYS A 11 -7.065 -7.063 -3.272 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.390 -4.158 -3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.024 -4.997 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.719 -5.089 -3.957 1.00 0.00 H new ATOM 164 N ALA A 12 -7.169 -4.089 -5.643 1.00 0.00 N ATOM 165 CA ALA A 12 -7.448 -4.136 -7.068 1.00 0.00 C ATOM 166 C ALA A 12 -6.239 -4.721 -7.801 1.00 0.00 C ATOM 167 O ALA A 12 -6.393 -5.556 -8.691 1.00 0.00 O ATOM 168 CB ALA A 12 -7.808 -2.734 -7.564 1.00 0.00 C ATOM 0 H ALA A 12 -7.038 -3.151 -5.265 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.301 -4.783 -7.271 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.017 -2.769 -8.633 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.690 -2.376 -7.033 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.974 -2.057 -7.380 1.00 0.00 H new ATOM 174 N TYR A 13 -5.064 -4.259 -7.400 1.00 0.00 N ATOM 175 CA TYR A 13 -3.829 -4.726 -8.007 1.00 0.00 C ATOM 176 C TYR A 13 -3.338 -6.009 -7.334 1.00 0.00 C ATOM 177 O TYR A 13 -3.655 -6.266 -6.173 1.00 0.00 O ATOM 178 CB TYR A 13 -2.800 -3.618 -7.778 1.00 0.00 C ATOM 179 CG TYR A 13 -3.103 -2.322 -8.533 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.208 -2.334 -9.909 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.270 -1.141 -7.838 1.00 0.00 C ATOM 182 CE1 TYR A 13 -3.493 -1.114 -10.620 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.554 0.078 -8.549 1.00 0.00 C ATOM 184 CZ TYR A 13 -3.652 0.032 -9.904 1.00 0.00 C ATOM 185 OH TYR A 13 -3.921 1.184 -10.576 1.00 0.00 O ATOM 0 H TYR A 13 -4.941 -3.566 -6.662 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.980 -4.943 -9.064 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.746 -3.401 -6.711 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.817 -3.981 -8.079 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.077 -3.258 -10.453 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.188 -1.132 -6.761 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.578 -1.109 -11.697 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.686 1.009 -8.017 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.333 1.830 -9.965 1.00 0.00 H new ATOM 195 N GLY A 14 -2.573 -6.782 -8.091 1.00 0.00 N ATOM 196 CA GLY A 14 -2.035 -8.032 -7.582 1.00 0.00 C ATOM 197 C GLY A 14 -0.543 -7.899 -7.267 1.00 0.00 C ATOM 198 O GLY A 14 0.048 -8.790 -6.659 1.00 0.00 O ATOM 0 H GLY A 14 -2.313 -6.567 -9.053 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.576 -8.325 -6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.186 -8.823 -8.317 1.00 0.00 H new ATOM 202 N ASP A 15 0.022 -6.780 -7.696 1.00 0.00 N ATOM 203 CA ASP A 15 1.433 -6.519 -7.468 1.00 0.00 C ATOM 204 C ASP A 15 1.586 -5.572 -6.276 1.00 0.00 C ATOM 205 O ASP A 15 0.820 -4.619 -6.134 1.00 0.00 O ATOM 206 CB ASP A 15 2.074 -5.853 -8.686 1.00 0.00 C ATOM 207 CG ASP A 15 1.468 -6.249 -10.034 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.912 -7.366 -10.099 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.574 -5.425 -10.968 1.00 0.00 O ATOM 0 H ASP A 15 -0.472 -6.044 -8.200 1.00 0.00 H new ATOM 0 HA ASP A 15 1.926 -7.473 -7.278 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.996 -4.772 -8.573 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.136 -6.096 -8.697 1.00 0.00 H new ATOM 214 N SER A 16 2.579 -5.866 -5.450 1.00 0.00 N ATOM 215 CA SER A 16 2.842 -5.052 -4.275 1.00 0.00 C ATOM 216 C SER A 16 3.669 -3.826 -4.663 1.00 0.00 C ATOM 217 O SER A 16 3.477 -2.743 -4.111 1.00 0.00 O ATOM 218 CB SER A 16 3.564 -5.861 -3.196 1.00 0.00 C ATOM 219 OG SER A 16 4.973 -5.646 -3.221 1.00 0.00 O ATOM 0 H SER A 16 3.212 -6.657 -5.571 1.00 0.00 H new ATOM 0 HA SER A 16 1.887 -4.723 -3.865 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.173 -5.588 -2.216 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.356 -6.922 -3.338 1.00 0.00 H new ATOM 0 HG SER A 16 5.413 -6.292 -2.630 1.00 0.00 H new ATOM 225 N ASN A 17 4.573 -4.036 -5.609 1.00 0.00 N ATOM 226 CA ASN A 17 5.431 -2.961 -6.077 1.00 0.00 C ATOM 227 C ASN A 17 4.574 -1.888 -6.751 1.00 0.00 C ATOM 228 O ASN A 17 4.644 -0.714 -6.389 1.00 0.00 O ATOM 229 CB ASN A 17 6.444 -3.471 -7.103 1.00 0.00 C ATOM 230 CG ASN A 17 7.690 -4.031 -6.412 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.643 -5.015 -5.694 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.803 -3.349 -6.669 1.00 0.00 N ATOM 0 H ASN A 17 4.730 -4.935 -6.064 1.00 0.00 H new ATOM 0 HA ASN A 17 5.963 -2.556 -5.217 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.986 -4.246 -7.718 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.729 -2.659 -7.773 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.688 -3.642 -6.255 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.771 -2.533 -7.280 1.00 0.00 H new ATOM 239 N THR A 18 3.786 -2.328 -7.721 1.00 0.00 N ATOM 240 CA THR A 18 2.917 -1.420 -8.450 1.00 0.00 C ATOM 241 C THR A 18 1.828 -0.869 -7.528 1.00 0.00 C ATOM 242 O THR A 18 1.430 0.288 -7.653 1.00 0.00 O ATOM 243 CB THR A 18 2.364 -2.168 -9.665 1.00 0.00 C ATOM 244 OG1 THR A 18 2.149 -1.145 -10.633 1.00 0.00 O ATOM 245 CG2 THR A 18 0.969 -2.743 -9.413 1.00 0.00 C ATOM 0 H THR A 18 3.731 -3.302 -8.019 1.00 0.00 H new ATOM 0 HA THR A 18 3.466 -0.549 -8.809 1.00 0.00 H new ATOM 0 HB THR A 18 3.045 -2.975 -9.936 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.792 -1.542 -11.455 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.623 -3.263 -10.306 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.009 -3.443 -8.578 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.279 -1.933 -9.175 1.00 0.00 H new ATOM 253 N ALA A 19 1.376 -1.724 -6.621 1.00 0.00 N ATOM 254 CA ALA A 19 0.341 -1.337 -5.678 1.00 0.00 C ATOM 255 C ALA A 19 0.848 -0.180 -4.816 1.00 0.00 C ATOM 256 O ALA A 19 0.238 0.887 -4.780 1.00 0.00 O ATOM 257 CB ALA A 19 -0.068 -2.552 -4.843 1.00 0.00 C ATOM 0 H ALA A 19 1.708 -2.683 -6.520 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.548 -0.989 -6.205 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.845 -2.262 -4.135 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.449 -3.333 -5.500 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.798 -2.927 -4.298 1.00 0.00 H new ATOM 263 N TRP A 20 1.961 -0.431 -4.141 1.00 0.00 N ATOM 264 CA TRP A 20 2.558 0.576 -3.281 1.00 0.00 C ATOM 265 C TRP A 20 2.783 1.838 -4.116 1.00 0.00 C ATOM 266 O TRP A 20 2.356 2.926 -3.731 1.00 0.00 O ATOM 267 CB TRP A 20 3.841 0.053 -2.632 1.00 0.00 C ATOM 268 CG TRP A 20 4.639 1.121 -1.882 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.181 2.243 -2.374 1.00 0.00 C ATOM 270 CD2 TRP A 20 4.966 1.121 -0.476 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.830 2.964 -1.393 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.695 2.260 -0.202 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.655 0.190 0.530 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.176 2.574 1.075 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.143 0.518 1.801 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.878 1.660 2.094 1.00 0.00 C ATOM 0 H TRP A 20 2.465 -1.317 -4.173 1.00 0.00 H new ATOM 0 HA TRP A 20 1.892 0.820 -2.454 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.585 -0.748 -1.939 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.474 -0.384 -3.404 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.118 2.545 -3.409 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.319 3.850 -1.519 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.085 -0.707 0.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.746 3.472 1.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 4.933 -0.165 2.611 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.218 1.842 3.103 1.00 0.00 H new ATOM 287 N THR A 21 3.451 1.651 -5.245 1.00 0.00 N ATOM 288 CA THR A 21 3.738 2.761 -6.138 1.00 0.00 C ATOM 289 C THR A 21 2.445 3.484 -6.521 1.00 0.00 C ATOM 290 O THR A 21 2.384 4.712 -6.490 1.00 0.00 O ATOM 291 CB THR A 21 4.507 2.213 -7.341 1.00 0.00 C ATOM 292 OG1 THR A 21 5.867 2.532 -7.058 1.00 0.00 O ATOM 293 CG2 THR A 21 4.204 2.982 -8.629 1.00 0.00 C ATOM 0 H THR A 21 3.802 0.747 -5.562 1.00 0.00 H new ATOM 0 HA THR A 21 4.361 3.511 -5.650 1.00 0.00 H new ATOM 0 HB THR A 21 4.261 1.160 -7.480 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.437 2.211 -7.787 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.775 2.553 -9.452 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.139 2.913 -8.852 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.481 4.028 -8.502 1.00 0.00 H new ATOM 301 N THR A 22 1.444 2.692 -6.874 1.00 0.00 N ATOM 302 CA THR A 22 0.156 3.241 -7.263 1.00 0.00 C ATOM 303 C THR A 22 -0.565 3.823 -6.046 1.00 0.00 C ATOM 304 O THR A 22 -1.489 4.623 -6.191 1.00 0.00 O ATOM 305 CB THR A 22 -0.635 2.137 -7.968 1.00 0.00 C ATOM 306 OG1 THR A 22 0.172 1.794 -9.091 1.00 0.00 O ATOM 307 CG2 THR A 22 -1.936 2.654 -8.587 1.00 0.00 C ATOM 0 H THR A 22 1.499 1.674 -6.899 1.00 0.00 H new ATOM 0 HA THR A 22 0.274 4.071 -7.959 1.00 0.00 H new ATOM 0 HB THR A 22 -0.862 1.342 -7.257 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.633 0.947 -8.916 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.459 1.831 -9.075 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.569 3.074 -7.805 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.708 3.425 -9.322 1.00 0.00 H new ATOM 315 N CYS A 23 -0.116 3.400 -4.874 1.00 0.00 N ATOM 316 CA CYS A 23 -0.707 3.870 -3.632 1.00 0.00 C ATOM 317 C CYS A 23 0.004 5.161 -3.220 1.00 0.00 C ATOM 318 O CYS A 23 -0.620 6.069 -2.672 1.00 0.00 O ATOM 319 CB CYS A 23 -0.637 2.806 -2.535 1.00 0.00 C ATOM 320 SG CYS A 23 -2.261 2.170 -1.979 1.00 0.00 S ATOM 0 H CYS A 23 0.650 2.737 -4.758 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.767 4.073 -3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.039 1.969 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.113 3.224 -1.676 1.00 0.00 H new ATOM 325 N THR A 24 1.298 5.202 -3.500 1.00 0.00 N ATOM 326 CA THR A 24 2.099 6.367 -3.166 1.00 0.00 C ATOM 327 C THR A 24 1.992 7.422 -4.268 1.00 0.00 C ATOM 328 O THR A 24 2.999 7.821 -4.851 1.00 0.00 O ATOM 329 CB THR A 24 3.533 5.897 -2.912 1.00 0.00 C ATOM 330 OG1 THR A 24 3.739 4.872 -3.880 1.00 0.00 O ATOM 331 CG2 THR A 24 3.685 5.179 -1.570 1.00 0.00 C ATOM 0 H THR A 24 1.812 4.447 -3.954 1.00 0.00 H new ATOM 0 HA THR A 24 1.734 6.851 -2.260 1.00 0.00 H new ATOM 0 HB THR A 24 4.206 6.754 -2.943 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.472 4.008 -3.503 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.721 4.866 -1.440 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.406 5.855 -0.762 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.037 4.303 -1.551 1.00 0.00 H new ATOM 339 N THR A 25 0.762 7.846 -4.520 1.00 0.00 N ATOM 340 CA THR A 25 0.510 8.847 -5.542 1.00 0.00 C ATOM 341 C THR A 25 -0.549 9.843 -5.063 1.00 0.00 C ATOM 342 O THR A 25 -1.295 9.559 -4.128 1.00 0.00 O ATOM 343 CB THR A 25 0.122 8.120 -6.831 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.805 7.126 -6.403 1.00 0.00 O ATOM 345 CG2 THR A 25 1.282 7.318 -7.423 1.00 0.00 C ATOM 0 H THR A 25 -0.071 7.514 -4.034 1.00 0.00 H new ATOM 0 HA THR A 25 1.402 9.440 -5.743 1.00 0.00 H new ATOM 0 HB THR A 25 -0.229 8.845 -7.565 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.574 6.266 -6.811 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.953 6.822 -8.336 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.109 7.990 -7.653 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.612 6.570 -6.702 1.00 0.00 H new ATOM 353 N PRO A 26 -0.581 11.019 -5.745 1.00 0.00 N ATOM 354 CA PRO A 26 -1.536 12.058 -5.399 1.00 0.00 C ATOM 355 C PRO A 26 -2.940 11.697 -5.887 1.00 0.00 C ATOM 356 O PRO A 26 -3.145 11.453 -7.076 1.00 0.00 O ATOM 357 CB PRO A 26 -0.991 13.323 -6.042 1.00 0.00 C ATOM 358 CG PRO A 26 -0.008 12.860 -7.105 1.00 0.00 C ATOM 359 CD PRO A 26 0.287 11.390 -6.858 1.00 0.00 C ATOM 0 HA PRO A 26 -1.644 12.189 -4.322 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.794 13.914 -6.483 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.498 13.956 -5.303 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.427 13.003 -8.101 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.909 13.447 -7.058 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.075 10.790 -7.743 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.337 11.233 -6.611 1.00 0.00 H new ATOM 367 N GLY A 27 -3.872 11.674 -4.946 1.00 0.00 N ATOM 368 CA GLY A 27 -5.251 11.347 -5.265 1.00 0.00 C ATOM 369 C GLY A 27 -6.177 11.664 -4.089 1.00 0.00 C ATOM 370 O GLY A 27 -5.876 12.537 -3.275 1.00 0.00 O ATOM 0 H GLY A 27 -3.699 11.877 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.568 11.909 -6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.328 10.290 -5.518 1.00 0.00 H new ATOM 374 N GLN A 28 -7.284 10.939 -4.036 1.00 0.00 N ATOM 375 CA GLN A 28 -8.255 11.132 -2.973 1.00 0.00 C ATOM 376 C GLN A 28 -8.108 10.038 -1.914 1.00 0.00 C ATOM 377 O GLN A 28 -8.154 10.317 -0.717 1.00 0.00 O ATOM 378 CB GLN A 28 -9.680 11.167 -3.531 1.00 0.00 C ATOM 379 CG GLN A 28 -9.996 12.533 -4.143 1.00 0.00 C ATOM 380 CD GLN A 28 -11.429 12.576 -4.676 1.00 0.00 C ATOM 381 OE1 GLN A 28 -11.677 12.526 -5.870 1.00 0.00 O ATOM 382 NE2 GLN A 28 -12.357 12.672 -3.728 1.00 0.00 N ATOM 0 H GLN A 28 -7.530 10.216 -4.712 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.061 12.095 -2.501 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.798 10.390 -4.286 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.392 10.948 -2.735 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.860 13.312 -3.393 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.297 12.744 -4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.082 12.709 -2.747 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.344 12.708 -3.982 1.00 0.00 H new ATOM 391 N THR A 29 -7.934 8.815 -2.393 1.00 0.00 N ATOM 392 CA THR A 29 -7.779 7.677 -1.502 1.00 0.00 C ATOM 393 C THR A 29 -6.361 7.111 -1.601 1.00 0.00 C ATOM 394 O THR A 29 -6.177 5.898 -1.691 1.00 0.00 O ATOM 395 CB THR A 29 -8.866 6.656 -1.846 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.440 6.101 -3.088 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.207 7.316 -2.173 1.00 0.00 C ATOM 0 H THR A 29 -7.897 8.587 -3.386 1.00 0.00 H new ATOM 0 HA THR A 29 -7.906 7.970 -0.460 1.00 0.00 H new ATOM 0 HB THR A 29 -8.995 5.968 -1.011 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.635 5.561 -2.946 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.943 6.547 -2.410 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.548 7.892 -1.313 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.087 7.979 -3.030 1.00 0.00 H new ATOM 405 N CYS A 30 -5.394 8.017 -1.580 1.00 0.00 N ATOM 406 CA CYS A 30 -3.998 7.624 -1.666 1.00 0.00 C ATOM 407 C CYS A 30 -3.622 6.900 -0.371 1.00 0.00 C ATOM 408 O CYS A 30 -3.255 5.727 -0.396 1.00 0.00 O ATOM 409 CB CYS A 30 -3.088 8.824 -1.934 1.00 0.00 C ATOM 410 SG CYS A 30 -1.328 8.563 -1.503 1.00 0.00 S ATOM 0 H CYS A 30 -5.550 9.022 -1.505 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.859 6.950 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.154 9.084 -2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.462 9.679 -1.371 1.00 0.00 H new ATOM 415 N TYR A 31 -3.727 7.631 0.729 1.00 0.00 N ATOM 416 CA TYR A 31 -3.403 7.073 2.031 1.00 0.00 C ATOM 417 C TYR A 31 -4.505 6.127 2.513 1.00 0.00 C ATOM 418 O TYR A 31 -4.356 5.466 3.539 1.00 0.00 O ATOM 419 CB TYR A 31 -3.315 8.263 2.989 1.00 0.00 C ATOM 420 CG TYR A 31 -3.316 7.873 4.469 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.497 7.516 5.087 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.137 7.877 5.185 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.499 7.148 6.479 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.138 7.510 6.577 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.319 7.163 7.155 1.00 0.00 C ATOM 426 OH TYR A 31 -3.320 6.816 8.470 1.00 0.00 O ATOM 0 H TYR A 31 -4.032 8.604 0.746 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.475 6.503 1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.406 8.824 2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.155 8.932 2.800 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.420 7.513 4.526 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.213 8.156 4.701 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.416 6.867 6.975 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.222 7.510 7.149 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.039 6.171 8.638 1.00 0.00 H new ATOM 436 N THR A 32 -5.587 6.093 1.749 1.00 0.00 N ATOM 437 CA THR A 32 -6.714 5.239 2.084 1.00 0.00 C ATOM 438 C THR A 32 -6.548 3.861 1.441 1.00 0.00 C ATOM 439 O THR A 32 -6.957 2.852 2.013 1.00 0.00 O ATOM 440 CB THR A 32 -7.995 5.958 1.659 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.186 6.952 2.662 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.234 5.067 1.777 1.00 0.00 C ATOM 0 H THR A 32 -5.707 6.643 0.899 1.00 0.00 H new ATOM 0 HA THR A 32 -6.768 5.058 3.157 1.00 0.00 H new ATOM 0 HB THR A 32 -7.892 6.303 0.630 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.996 7.467 2.462 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.115 5.626 1.463 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.114 4.191 1.140 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.356 4.749 2.812 1.00 0.00 H new ATOM 450 N CYS A 33 -5.948 3.863 0.260 1.00 0.00 N ATOM 451 CA CYS A 33 -5.723 2.625 -0.467 1.00 0.00 C ATOM 452 C CYS A 33 -4.654 1.820 0.274 1.00 0.00 C ATOM 453 O CYS A 33 -4.645 0.591 0.215 1.00 0.00 O ATOM 454 CB CYS A 33 -5.333 2.887 -1.923 1.00 0.00 C ATOM 455 SG CYS A 33 -3.653 3.574 -2.156 1.00 0.00 S ATOM 0 H CYS A 33 -5.611 4.702 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.648 2.050 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.408 1.952 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.056 3.576 -2.360 1.00 0.00 H new ATOM 460 N CYS A 34 -3.779 2.544 0.955 1.00 0.00 N ATOM 461 CA CYS A 34 -2.708 1.913 1.707 1.00 0.00 C ATOM 462 C CYS A 34 -3.335 0.962 2.729 1.00 0.00 C ATOM 463 O CYS A 34 -2.825 -0.135 2.955 1.00 0.00 O ATOM 464 CB CYS A 34 -1.798 2.947 2.373 1.00 0.00 C ATOM 465 SG CYS A 34 -0.918 4.055 1.213 1.00 0.00 S ATOM 0 H CYS A 34 -3.790 3.563 1.002 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.069 1.347 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.398 3.555 3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.062 2.423 2.982 1.00 0.00 H new ATOM 470 N SER A 35 -4.431 1.416 3.318 1.00 0.00 N ATOM 471 CA SER A 35 -5.132 0.620 4.311 1.00 0.00 C ATOM 472 C SER A 35 -5.967 -0.461 3.620 1.00 0.00 C ATOM 473 O SER A 35 -6.647 -1.242 4.282 1.00 0.00 O ATOM 474 CB SER A 35 -6.024 1.497 5.191 1.00 0.00 C ATOM 475 OG SER A 35 -6.744 0.731 6.153 1.00 0.00 O ATOM 0 H SER A 35 -4.851 2.326 3.127 1.00 0.00 H new ATOM 0 HA SER A 35 -4.391 0.144 4.953 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.411 2.238 5.703 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.727 2.044 4.563 1.00 0.00 H new ATOM 0 HG SER A 35 -6.935 -0.158 5.787 1.00 0.00 H new ATOM 481 N SER A 36 -5.887 -0.470 2.297 1.00 0.00 N ATOM 482 CA SER A 36 -6.626 -1.441 1.509 1.00 0.00 C ATOM 483 C SER A 36 -5.684 -2.149 0.533 1.00 0.00 C ATOM 484 O SER A 36 -6.135 -2.819 -0.395 1.00 0.00 O ATOM 485 CB SER A 36 -7.774 -0.774 0.749 1.00 0.00 C ATOM 486 OG SER A 36 -8.772 -0.264 1.630 1.00 0.00 O ATOM 0 H SER A 36 -5.321 0.180 1.751 1.00 0.00 H new ATOM 0 HA SER A 36 -7.055 -2.177 2.188 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.381 0.038 0.138 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.226 -1.495 0.068 1.00 0.00 H new ATOM 0 HG SER A 36 -9.487 0.156 1.107 1.00 0.00 H new ATOM 492 N CYS A 37 -4.393 -1.977 0.776 1.00 0.00 N ATOM 493 CA CYS A 37 -3.384 -2.591 -0.070 1.00 0.00 C ATOM 494 C CYS A 37 -2.207 -3.009 0.813 1.00 0.00 C ATOM 495 O CYS A 37 -1.103 -3.233 0.318 1.00 0.00 O ATOM 496 CB CYS A 37 -2.947 -1.656 -1.199 1.00 0.00 C ATOM 497 SG CYS A 37 -3.140 -2.344 -2.883 1.00 0.00 S ATOM 0 H CYS A 37 -4.023 -1.421 1.547 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.802 -3.472 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.523 -0.733 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.901 -1.391 -1.048 1.00 0.00 H new ATOM 502 N PHE A 38 -2.482 -3.102 2.106 1.00 0.00 N ATOM 503 CA PHE A 38 -1.459 -3.489 3.063 1.00 0.00 C ATOM 504 C PHE A 38 -2.087 -4.049 4.341 1.00 0.00 C ATOM 505 O PHE A 38 -3.306 -4.018 4.503 1.00 0.00 O ATOM 506 CB PHE A 38 -0.668 -2.226 3.409 1.00 0.00 C ATOM 507 CG PHE A 38 0.120 -1.644 2.233 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.987 -2.429 1.540 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.047 -0.341 1.881 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.718 -1.889 0.450 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.684 0.200 0.791 1.00 0.00 C ATOM 512 CZ PHE A 38 1.551 -0.586 0.098 1.00 0.00 C ATOM 0 H PHE A 38 -3.398 -2.916 2.513 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.822 -4.263 2.634 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.357 -1.468 3.782 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.024 -2.454 4.220 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.120 -3.464 1.819 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.736 0.283 2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.407 -2.513 -0.100 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.552 1.235 0.512 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.107 -0.175 -0.732 1.00 0.00 H new ATOM 522 N ASP A 39 -1.226 -4.548 5.216 1.00 0.00 N ATOM 523 CA ASP A 39 -1.682 -5.114 6.474 1.00 0.00 C ATOM 524 C ASP A 39 -1.262 -4.195 7.623 1.00 0.00 C ATOM 525 O ASP A 39 -1.869 -3.147 7.838 1.00 0.00 O ATOM 526 CB ASP A 39 -1.058 -6.490 6.717 1.00 0.00 C ATOM 527 CG ASP A 39 -1.329 -7.088 8.099 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.522 -7.318 8.394 1.00 0.00 O ATOM 529 OD2 ASP A 39 -0.337 -7.301 8.830 1.00 0.00 O ATOM 0 H ASP A 39 -0.216 -4.572 5.079 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.766 -5.213 6.426 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.430 -7.180 5.960 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.020 -6.413 6.576 1.00 0.00 H new ATOM 534 N VAL A 40 -0.226 -4.621 8.331 1.00 0.00 N ATOM 535 CA VAL A 40 0.282 -3.849 9.453 1.00 0.00 C ATOM 536 C VAL A 40 1.438 -2.967 8.977 1.00 0.00 C ATOM 537 O VAL A 40 1.429 -1.756 9.196 1.00 0.00 O ATOM 538 CB VAL A 40 0.676 -4.786 10.596 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.940 -5.575 10.247 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.858 -4.011 11.903 1.00 0.00 C ATOM 0 H VAL A 40 0.275 -5.491 8.150 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.491 -3.188 9.844 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.136 -5.499 10.739 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.198 -6.233 11.076 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.761 -6.171 9.352 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.762 -4.883 10.064 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.138 -4.701 12.699 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.642 -3.265 11.777 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.076 -3.515 12.165 1.00 0.00 H new ATOM 550 N VAL A 41 2.404 -3.607 8.336 1.00 0.00 N ATOM 551 CA VAL A 41 3.564 -2.895 7.828 1.00 0.00 C ATOM 552 C VAL A 41 3.151 -2.053 6.618 1.00 0.00 C ATOM 553 O VAL A 41 3.077 -0.828 6.706 1.00 0.00 O ATOM 554 CB VAL A 41 4.688 -3.884 7.512 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.933 -3.155 7.001 1.00 0.00 C ATOM 556 CG2 VAL A 41 5.019 -4.745 8.732 1.00 0.00 C ATOM 0 H VAL A 41 2.407 -4.611 8.157 1.00 0.00 H new ATOM 0 HA VAL A 41 3.953 -2.211 8.583 1.00 0.00 H new ATOM 0 HB VAL A 41 4.339 -4.546 6.719 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.716 -3.881 6.784 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.686 -2.606 6.093 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.285 -2.458 7.762 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.821 -5.439 8.481 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.338 -4.104 9.554 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.134 -5.306 9.032 1.00 0.00 H new ATOM 566 N GLY A 42 2.893 -2.743 5.517 1.00 0.00 N ATOM 567 CA GLY A 42 2.490 -2.075 4.292 1.00 0.00 C ATOM 568 C GLY A 42 1.668 -0.821 4.597 1.00 0.00 C ATOM 569 O GLY A 42 1.761 0.176 3.882 1.00 0.00 O ATOM 0 H GLY A 42 2.955 -3.759 5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.373 -1.804 3.714 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.904 -2.758 3.677 1.00 0.00 H new ATOM 573 N GLU A 43 0.882 -0.911 5.660 1.00 0.00 N ATOM 574 CA GLU A 43 0.045 0.204 6.068 1.00 0.00 C ATOM 575 C GLU A 43 0.894 1.293 6.727 1.00 0.00 C ATOM 576 O GLU A 43 0.953 2.420 6.237 1.00 0.00 O ATOM 577 CB GLU A 43 -1.071 -0.263 7.006 1.00 0.00 C ATOM 578 CG GLU A 43 -2.215 0.753 7.045 1.00 0.00 C ATOM 579 CD GLU A 43 -3.006 0.637 8.349 1.00 0.00 C ATOM 580 OE1 GLU A 43 -2.367 0.314 9.374 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.232 0.874 8.292 1.00 0.00 O ATOM 0 H GLU A 43 0.807 -1.739 6.251 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.424 0.625 5.179 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.449 -1.230 6.674 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.671 -0.405 8.010 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.814 1.762 6.947 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.880 0.591 6.196 1.00 0.00 H new ATOM 588 N GLN A 44 1.531 0.918 7.826 1.00 0.00 N ATOM 589 CA GLN A 44 2.375 1.849 8.557 1.00 0.00 C ATOM 590 C GLN A 44 3.599 2.225 7.719 1.00 0.00 C ATOM 591 O GLN A 44 4.289 3.197 8.023 1.00 0.00 O ATOM 592 CB GLN A 44 2.793 1.265 9.908 1.00 0.00 C ATOM 593 CG GLN A 44 3.995 0.331 9.753 1.00 0.00 C ATOM 594 CD GLN A 44 4.114 -0.612 10.953 1.00 0.00 C ATOM 595 OE1 GLN A 44 3.328 -1.526 11.137 1.00 0.00 O ATOM 596 NE2 GLN A 44 5.139 -0.339 11.755 1.00 0.00 N ATOM 0 H GLN A 44 1.480 -0.018 8.229 1.00 0.00 H new ATOM 0 HA GLN A 44 1.801 2.755 8.752 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.042 2.073 10.596 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.958 0.719 10.346 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.892 -0.251 8.837 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.907 0.919 9.656 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.759 0.442 11.542 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.305 -0.911 12.583 1.00 0.00 H new ATOM 605 N ALA A 45 3.832 1.435 6.681 1.00 0.00 N ATOM 606 CA ALA A 45 4.961 1.673 5.798 1.00 0.00 C ATOM 607 C ALA A 45 4.555 2.679 4.719 1.00 0.00 C ATOM 608 O ALA A 45 5.301 3.611 4.423 1.00 0.00 O ATOM 609 CB ALA A 45 5.436 0.344 5.207 1.00 0.00 C ATOM 0 H ALA A 45 3.258 0.629 6.432 1.00 0.00 H new ATOM 0 HA ALA A 45 5.797 2.101 6.351 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.283 0.522 4.545 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.740 -0.324 6.013 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.624 -0.114 4.642 1.00 0.00 H new ATOM 615 N CYS A 46 3.375 2.456 4.161 1.00 0.00 N ATOM 616 CA CYS A 46 2.861 3.332 3.121 1.00 0.00 C ATOM 617 C CYS A 46 2.472 4.664 3.764 1.00 0.00 C ATOM 618 O CYS A 46 2.505 5.706 3.111 1.00 0.00 O ATOM 619 CB CYS A 46 1.688 2.695 2.373 1.00 0.00 C ATOM 620 SG CYS A 46 0.961 3.736 1.056 1.00 0.00 S ATOM 0 H CYS A 46 2.759 1.681 4.409 1.00 0.00 H new ATOM 0 HA CYS A 46 3.634 3.503 2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.024 1.757 1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.908 2.447 3.093 1.00 0.00 H new ATOM 625 N GLN A 47 2.112 4.588 5.037 1.00 0.00 N ATOM 626 CA GLN A 47 1.717 5.775 5.776 1.00 0.00 C ATOM 627 C GLN A 47 2.818 6.834 5.707 1.00 0.00 C ATOM 628 O GLN A 47 2.540 8.010 5.476 1.00 0.00 O ATOM 629 CB GLN A 47 1.378 5.430 7.227 1.00 0.00 C ATOM 630 CG GLN A 47 -0.105 5.082 7.376 1.00 0.00 C ATOM 631 CD GLN A 47 -0.599 5.386 8.792 1.00 0.00 C ATOM 632 OE1 GLN A 47 -1.156 4.544 9.477 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.366 6.633 9.191 1.00 0.00 N ATOM 0 H GLN A 47 2.086 3.722 5.576 1.00 0.00 H new ATOM 0 HA GLN A 47 0.818 6.184 5.315 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.988 4.589 7.556 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.624 6.274 7.872 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.690 5.650 6.653 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.259 4.026 7.152 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.105 7.288 8.567 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.659 6.934 10.121 1.00 0.00 H new ATOM 642 N MET A 48 4.046 6.379 5.910 1.00 0.00 N ATOM 643 CA MET A 48 5.191 7.273 5.874 1.00 0.00 C ATOM 644 C MET A 48 5.482 7.734 4.444 1.00 0.00 C ATOM 645 O MET A 48 5.755 8.910 4.211 1.00 0.00 O ATOM 646 CB MET A 48 6.418 6.555 6.439 1.00 0.00 C ATOM 647 CG MET A 48 6.645 6.927 7.905 1.00 0.00 C ATOM 648 SD MET A 48 8.375 6.768 8.315 1.00 0.00 S ATOM 649 CE MET A 48 8.243 6.206 10.004 1.00 0.00 C ATOM 0 H MET A 48 4.273 5.403 6.100 1.00 0.00 H new ATOM 0 HA MET A 48 4.962 8.150 6.479 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.286 5.477 6.350 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.299 6.817 5.853 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.313 7.949 8.085 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.049 6.280 8.549 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.241 6.056 10.416 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.715 6.953 10.596 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.693 5.265 10.033 1.00 0.00 H new ATOM 659 N SER A 49 5.413 6.783 3.525 1.00 0.00 N ATOM 660 CA SER A 49 5.666 7.076 2.124 1.00 0.00 C ATOM 661 C SER A 49 4.420 7.695 1.486 1.00 0.00 C ATOM 662 O SER A 49 4.405 7.973 0.288 1.00 0.00 O ATOM 663 CB SER A 49 6.081 5.815 1.363 1.00 0.00 C ATOM 664 OG SER A 49 7.473 5.543 1.500 1.00 0.00 O ATOM 0 H SER A 49 5.186 5.809 3.723 1.00 0.00 H new ATOM 0 HA SER A 49 6.489 7.789 2.067 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.507 4.964 1.731 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.837 5.932 0.307 1.00 0.00 H new ATOM 0 HG SER A 49 7.784 5.029 0.726 1.00 0.00 H new ATOM 670 N ALA A 50 3.406 7.893 2.315 1.00 0.00 N ATOM 671 CA ALA A 50 2.159 8.474 1.847 1.00 0.00 C ATOM 672 C ALA A 50 2.419 9.899 1.355 1.00 0.00 C ATOM 673 O ALA A 50 2.195 10.863 2.086 1.00 0.00 O ATOM 674 CB ALA A 50 1.120 8.425 2.969 1.00 0.00 C ATOM 0 H ALA A 50 3.422 7.661 3.308 1.00 0.00 H new ATOM 0 HA ALA A 50 1.760 7.903 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.185 8.861 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.950 7.389 3.263 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.484 8.990 3.827 1.00 0.00 H new ATOM 680 N GLN A 51 2.888 9.988 0.119 1.00 0.00 N ATOM 681 CA GLN A 51 3.181 11.279 -0.479 1.00 0.00 C ATOM 682 C GLN A 51 1.957 11.805 -1.232 1.00 0.00 C ATOM 683 O GLN A 51 2.048 12.149 -2.410 1.00 0.00 O ATOM 684 CB GLN A 51 4.397 11.193 -1.403 1.00 0.00 C ATOM 685 CG GLN A 51 5.471 12.203 -0.993 1.00 0.00 C ATOM 686 CD GLN A 51 5.990 11.910 0.417 1.00 0.00 C ATOM 687 OE1 GLN A 51 5.662 12.584 1.379 1.00 0.00 O ATOM 688 NE2 GLN A 51 6.815 10.869 0.483 1.00 0.00 N ATOM 0 H GLN A 51 3.072 9.187 -0.485 1.00 0.00 H new ATOM 0 HA GLN A 51 3.422 11.981 0.320 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.810 10.185 -1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.090 11.381 -2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 51 6.297 12.169 -1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.060 13.212 -1.031 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.048 10.348 -0.363 1.00 0.00 H new ATOM 0 HE22 GLN A 51 7.215 10.591 1.379 1.00 0.00 H new ATOM 697 N CYS A 52 0.839 11.851 -0.522 1.00 0.00 N ATOM 698 CA CYS A 52 -0.401 12.329 -1.108 1.00 0.00 C ATOM 699 C CYS A 52 -0.536 13.821 -0.798 1.00 0.00 C ATOM 700 O CYS A 52 -0.168 14.664 -1.615 1.00 0.00 O ATOM 701 CB CYS A 52 -1.607 11.531 -0.608 1.00 0.00 C ATOM 702 SG CYS A 52 -1.202 9.900 0.116 1.00 0.00 S ATOM 0 H CYS A 52 0.767 11.565 0.454 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.375 12.185 -2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.133 12.124 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.297 11.383 -1.439 1.00 0.00 H new