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= -0.26 USER MOD Set 1.2: A 47 GLN : amide:sc= -0.908 K(o=-1.2,f=0.08) USER MOD Single : A 7 THR OG1 : rot 45:sc= -0.195 USER MOD Single : A 10 THR OG1 : rot -64:sc= 1.3 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.79 USER MOD Single : A 16 SER OG : rot 180:sc= -1.19 USER MOD Single : A 17 ASN : amide:sc= -0.0188 X(o=-0.019,f=-0.15) 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 84:sc= 1.15 USER MOD Single : A 24 THR OG1 : rot 39:sc= 0.22 USER MOD Single : A 25 THR OG1 : rot -133:sc= 0.00803 USER MOD Single : A 28 GLN : amide:sc=-0.00801 X(o=-0.008,f=-0.061) USER MOD Single : A 29 THR OG1 : rot 180:sc=-0.00781 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -48:sc= 1.25 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.0117 X(o=-0.012,f=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 170:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.436 -4.641 -0.320 1.00 0.00 N ATOM 16 CA PRO A 2 6.087 -4.921 0.142 1.00 0.00 C ATOM 17 C PRO A 2 5.764 -6.411 0.020 1.00 0.00 C ATOM 18 O PRO A 2 4.664 -6.842 0.364 1.00 0.00 O ATOM 19 CB PRO A 2 5.187 -4.046 -0.716 1.00 0.00 C ATOM 20 CG PRO A 2 6.016 -3.661 -1.931 1.00 0.00 C ATOM 21 CD PRO A 2 7.468 -3.997 -1.630 1.00 0.00 C ATOM 0 HA PRO A 2 5.949 -4.695 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.286 -4.584 -1.012 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.864 -3.161 -0.167 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.674 -4.202 -2.813 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.907 -2.598 -2.146 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.886 -4.660 -2.387 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.087 -3.100 -1.615 1.00 0.00 H new ATOM 29 N GLU A 3 6.743 -7.158 -0.470 1.00 0.00 N ATOM 30 CA GLU A 3 6.576 -8.591 -0.642 1.00 0.00 C ATOM 31 C GLU A 3 6.211 -9.246 0.692 1.00 0.00 C ATOM 32 O GLU A 3 5.572 -10.297 0.716 1.00 0.00 O ATOM 33 CB GLU A 3 7.838 -9.222 -1.235 1.00 0.00 C ATOM 34 CG GLU A 3 8.993 -9.185 -0.233 1.00 0.00 C ATOM 35 CD GLU A 3 9.508 -10.595 0.064 1.00 0.00 C ATOM 36 OE1 GLU A 3 9.589 -11.384 -0.902 1.00 0.00 O ATOM 37 OE2 GLU A 3 9.808 -10.852 1.250 1.00 0.00 O ATOM 0 H GLU A 3 7.654 -6.798 -0.753 1.00 0.00 H new ATOM 0 HA GLU A 3 5.760 -8.761 -1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.633 -10.254 -1.521 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.122 -8.690 -2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.804 -8.574 -0.630 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.662 -8.713 0.692 1.00 0.00 H new ATOM 44 N ASP A 4 6.631 -8.598 1.768 1.00 0.00 N ATOM 45 CA ASP A 4 6.356 -9.105 3.102 1.00 0.00 C ATOM 46 C ASP A 4 5.004 -8.569 3.577 1.00 0.00 C ATOM 47 O ASP A 4 4.413 -9.107 4.512 1.00 0.00 O ATOM 48 CB ASP A 4 7.423 -8.645 4.097 1.00 0.00 C ATOM 49 CG ASP A 4 7.755 -9.652 5.200 1.00 0.00 C ATOM 50 OD1 ASP A 4 7.949 -10.835 4.849 1.00 0.00 O ATOM 51 OD2 ASP A 4 7.807 -9.215 6.370 1.00 0.00 O ATOM 0 H ASP A 4 7.160 -7.726 1.744 1.00 0.00 H new ATOM 0 HA ASP A 4 6.353 -10.194 3.055 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.336 -8.416 3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.089 -7.717 4.561 1.00 0.00 H new ATOM 56 N TRP A 5 4.553 -7.516 2.911 1.00 0.00 N ATOM 57 CA TRP A 5 3.282 -6.901 3.254 1.00 0.00 C ATOM 58 C TRP A 5 2.401 -6.908 2.003 1.00 0.00 C ATOM 59 O TRP A 5 2.562 -7.760 1.130 1.00 0.00 O ATOM 60 CB TRP A 5 3.488 -5.500 3.832 1.00 0.00 C ATOM 61 CG TRP A 5 4.928 -5.209 4.260 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.671 -5.869 5.160 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.775 -4.150 3.766 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.929 -5.315 5.282 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.994 -4.236 4.407 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.519 -3.152 2.810 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.053 -3.354 4.162 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.588 -2.278 2.576 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.821 -2.351 3.213 1.00 0.00 C ATOM 0 H TRP A 5 5.045 -7.073 2.135 1.00 0.00 H new ATOM 0 HA TRP A 5 2.779 -7.467 4.038 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.185 -4.763 3.088 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.831 -5.373 4.693 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.328 -6.727 5.719 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.674 -5.637 5.900 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.573 -3.066 2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.998 -3.442 4.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.444 -1.492 1.849 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.597 -1.637 2.977 1.00 0.00 H new ATOM 80 N PHE A 6 1.488 -5.949 1.955 1.00 0.00 N ATOM 81 CA PHE A 6 0.582 -5.834 0.826 1.00 0.00 C ATOM 82 C PHE A 6 -0.238 -7.113 0.648 1.00 0.00 C ATOM 83 O PHE A 6 0.321 -8.205 0.560 1.00 0.00 O ATOM 84 CB PHE A 6 1.444 -5.617 -0.419 1.00 0.00 C ATOM 85 CG PHE A 6 0.710 -5.876 -1.737 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.357 -5.107 -2.083 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.126 -6.873 -2.562 1.00 0.00 C ATOM 88 CE1 PHE A 6 -1.038 -5.347 -3.306 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.445 -7.113 -3.785 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.623 -6.345 -4.131 1.00 0.00 C ATOM 0 H PHE A 6 1.357 -5.244 2.681 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.112 -5.010 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.815 -4.592 -0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.314 -6.271 -0.365 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.686 -4.314 -1.428 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.974 -7.483 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.886 -4.737 -3.581 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.775 -7.905 -4.440 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.141 -6.528 -5.061 1.00 0.00 H new ATOM 100 N THR A 7 -1.550 -6.936 0.599 1.00 0.00 N ATOM 101 CA THR A 7 -2.452 -8.062 0.434 1.00 0.00 C ATOM 102 C THR A 7 -3.218 -7.942 -0.885 1.00 0.00 C ATOM 103 O THR A 7 -4.218 -7.230 -0.964 1.00 0.00 O ATOM 104 CB THR A 7 -3.362 -8.124 1.662 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.832 -6.787 1.814 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.587 -8.396 2.952 1.00 0.00 C ATOM 0 H THR A 7 -2.010 -6.028 0.671 1.00 0.00 H new ATOM 0 HA THR A 7 -1.904 -9.002 0.371 1.00 0.00 H new ATOM 0 HB THR A 7 -4.112 -8.902 1.519 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.101 -6.433 0.940 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.280 -8.430 3.793 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.068 -9.351 2.870 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.859 -7.601 3.114 1.00 0.00 H new ATOM 114 N PRO A 8 -2.707 -8.669 -1.915 1.00 0.00 N ATOM 115 CA PRO A 8 -3.332 -8.651 -3.226 1.00 0.00 C ATOM 116 C PRO A 8 -4.618 -9.481 -3.233 1.00 0.00 C ATOM 117 O PRO A 8 -5.282 -9.596 -4.262 1.00 0.00 O ATOM 118 CB PRO A 8 -2.273 -9.189 -4.175 1.00 0.00 C ATOM 119 CG PRO A 8 -1.266 -9.921 -3.302 1.00 0.00 C ATOM 120 CD PRO A 8 -1.525 -9.524 -1.858 1.00 0.00 C ATOM 0 HA PRO A 8 -3.647 -7.652 -3.527 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.713 -9.861 -4.911 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.796 -8.380 -4.727 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.367 -10.999 -3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.248 -9.661 -3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.699 -10.399 -1.232 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.672 -8.993 -1.434 1.00 0.00 H new ATOM 128 N ASP A 9 -4.929 -10.039 -2.072 1.00 0.00 N ATOM 129 CA ASP A 9 -6.123 -10.855 -1.931 1.00 0.00 C ATOM 130 C ASP A 9 -7.279 -9.980 -1.442 1.00 0.00 C ATOM 131 O ASP A 9 -8.407 -10.453 -1.310 1.00 0.00 O ATOM 132 CB ASP A 9 -5.909 -11.972 -0.907 1.00 0.00 C ATOM 133 CG ASP A 9 -6.268 -13.376 -1.397 1.00 0.00 C ATOM 134 OD1 ASP A 9 -7.473 -13.602 -1.640 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.329 -14.192 -1.518 1.00 0.00 O ATOM 0 H ASP A 9 -4.375 -9.942 -1.221 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.348 -11.295 -2.903 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.863 -11.967 -0.600 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.503 -11.750 -0.020 1.00 0.00 H new ATOM 140 N THR A 10 -6.958 -8.721 -1.186 1.00 0.00 N ATOM 141 CA THR A 10 -7.956 -7.775 -0.714 1.00 0.00 C ATOM 142 C THR A 10 -7.682 -6.382 -1.283 1.00 0.00 C ATOM 143 O THR A 10 -7.744 -5.389 -0.560 1.00 0.00 O ATOM 144 CB THR A 10 -7.960 -7.817 0.816 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.862 -6.779 1.188 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.623 -7.382 1.417 1.00 0.00 C ATOM 0 H THR A 10 -6.021 -8.333 -1.296 1.00 0.00 H new ATOM 0 HA THR A 10 -8.953 -8.044 -1.064 1.00 0.00 H new ATOM 0 HB THR A 10 -8.197 -8.827 1.151 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.505 -5.915 0.894 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.680 -7.430 2.504 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.833 -8.046 1.065 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.402 -6.360 1.110 1.00 0.00 H new ATOM 154 N CYS A 11 -7.384 -6.353 -2.574 1.00 0.00 N ATOM 155 CA CYS A 11 -7.100 -5.098 -3.248 1.00 0.00 C ATOM 156 C CYS A 11 -7.345 -5.291 -4.746 1.00 0.00 C ATOM 157 O CYS A 11 -7.501 -6.419 -5.213 1.00 0.00 O ATOM 158 CB CYS A 11 -5.678 -4.610 -2.960 1.00 0.00 C ATOM 159 SG CYS A 11 -5.514 -2.798 -2.762 1.00 0.00 S ATOM 0 H CYS A 11 -7.333 -7.179 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.764 -4.321 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.320 -5.095 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.027 -4.933 -3.772 1.00 0.00 H new ATOM 164 N ALA A 12 -7.370 -4.174 -5.458 1.00 0.00 N ATOM 165 CA ALA A 12 -7.592 -4.207 -6.894 1.00 0.00 C ATOM 166 C ALA A 12 -6.281 -4.551 -7.602 1.00 0.00 C ATOM 167 O ALA A 12 -6.289 -5.154 -8.673 1.00 0.00 O ATOM 168 CB ALA A 12 -8.167 -2.865 -7.352 1.00 0.00 C ATOM 0 H ALA A 12 -7.240 -3.241 -5.068 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.317 -4.979 -7.152 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.334 -2.889 -8.429 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.113 -2.682 -6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.465 -2.067 -7.111 1.00 0.00 H new ATOM 174 N TYR A 13 -5.184 -4.153 -6.973 1.00 0.00 N ATOM 175 CA TYR A 13 -3.867 -4.412 -7.530 1.00 0.00 C ATOM 176 C TYR A 13 -3.373 -5.807 -7.142 1.00 0.00 C ATOM 177 O TYR A 13 -3.611 -6.266 -6.027 1.00 0.00 O ATOM 178 CB TYR A 13 -2.936 -3.365 -6.914 1.00 0.00 C ATOM 179 CG TYR A 13 -3.358 -1.920 -7.187 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.662 -1.520 -8.472 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.435 -1.016 -6.147 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.059 -0.160 -8.729 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.833 0.344 -6.403 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.125 0.705 -7.681 1.00 0.00 C ATOM 185 OH TYR A 13 -4.500 1.990 -7.923 1.00 0.00 O ATOM 0 H TYR A 13 -5.181 -3.653 -6.084 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.893 -4.360 -8.618 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.892 -3.522 -5.836 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.928 -3.518 -7.300 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.602 -2.228 -9.286 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.197 -1.329 -5.141 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.299 0.166 -9.730 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.898 1.061 -5.598 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.504 2.493 -7.082 1.00 0.00 H new ATOM 195 N GLY A 14 -2.694 -6.442 -8.086 1.00 0.00 N ATOM 196 CA GLY A 14 -2.164 -7.776 -7.858 1.00 0.00 C ATOM 197 C GLY A 14 -0.667 -7.725 -7.542 1.00 0.00 C ATOM 198 O GLY A 14 -0.121 -8.656 -6.953 1.00 0.00 O ATOM 0 H GLY A 14 -2.499 -6.058 -9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.698 -8.247 -7.033 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.332 -8.394 -8.740 1.00 0.00 H new ATOM 202 N ASP A 15 -0.047 -6.627 -7.949 1.00 0.00 N ATOM 203 CA ASP A 15 1.376 -6.443 -7.717 1.00 0.00 C ATOM 204 C ASP A 15 1.578 -5.615 -6.446 1.00 0.00 C ATOM 205 O ASP A 15 0.756 -4.759 -6.122 1.00 0.00 O ATOM 206 CB ASP A 15 2.030 -5.692 -8.879 1.00 0.00 C ATOM 207 CG ASP A 15 1.420 -5.970 -10.254 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.690 -6.980 -10.357 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.698 -5.168 -11.171 1.00 0.00 O ATOM 0 H ASP A 15 -0.503 -5.856 -8.437 1.00 0.00 H new ATOM 0 HA ASP A 15 1.833 -7.428 -7.621 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.969 -4.622 -8.681 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.089 -5.950 -8.909 1.00 0.00 H new ATOM 214 N SER A 16 2.676 -5.899 -5.762 1.00 0.00 N ATOM 215 CA SER A 16 2.996 -5.191 -4.534 1.00 0.00 C ATOM 216 C SER A 16 3.793 -3.925 -4.852 1.00 0.00 C ATOM 217 O SER A 16 3.562 -2.875 -4.254 1.00 0.00 O ATOM 218 CB SER A 16 3.782 -6.085 -3.572 1.00 0.00 C ATOM 219 OG SER A 16 5.178 -6.081 -3.860 1.00 0.00 O ATOM 0 H SER A 16 3.355 -6.609 -6.034 1.00 0.00 H new ATOM 0 HA SER A 16 2.062 -4.912 -4.047 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.622 -5.745 -2.549 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.402 -7.105 -3.633 1.00 0.00 H new ATOM 0 HG SER A 16 5.645 -6.662 -3.223 1.00 0.00 H new ATOM 225 N ASN A 17 4.715 -4.065 -5.794 1.00 0.00 N ATOM 226 CA ASN A 17 5.547 -2.945 -6.199 1.00 0.00 C ATOM 227 C ASN A 17 4.670 -1.871 -6.844 1.00 0.00 C ATOM 228 O ASN A 17 4.776 -0.693 -6.507 1.00 0.00 O ATOM 229 CB ASN A 17 6.595 -3.380 -7.226 1.00 0.00 C ATOM 230 CG ASN A 17 7.998 -3.370 -6.615 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.442 -2.396 -6.032 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.668 -4.507 -6.783 1.00 0.00 N ATOM 0 H ASN A 17 4.904 -4.937 -6.288 1.00 0.00 H new ATOM 0 HA ASN A 17 6.050 -2.560 -5.312 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.360 -4.380 -7.590 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.565 -2.712 -8.087 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.614 -4.601 -6.413 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.236 -5.285 -7.282 1.00 0.00 H new ATOM 239 N THR A 18 3.824 -2.315 -7.762 1.00 0.00 N ATOM 240 CA THR A 18 2.930 -1.407 -8.458 1.00 0.00 C ATOM 241 C THR A 18 1.855 -0.882 -7.504 1.00 0.00 C ATOM 242 O THR A 18 1.447 0.275 -7.599 1.00 0.00 O ATOM 243 CB THR A 18 2.358 -2.143 -9.672 1.00 0.00 C ATOM 244 OG1 THR A 18 2.245 -1.132 -10.670 1.00 0.00 O ATOM 245 CG2 THR A 18 0.918 -2.609 -9.449 1.00 0.00 C ATOM 0 H THR A 18 3.739 -3.293 -8.040 1.00 0.00 H new ATOM 0 HA THR A 18 3.462 -0.525 -8.816 1.00 0.00 H new ATOM 0 HB THR A 18 2.986 -3.003 -9.904 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.883 -1.523 -11.492 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.560 -3.125 -10.340 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.883 -3.289 -8.598 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.283 -1.746 -9.250 1.00 0.00 H new ATOM 253 N ALA A 19 1.427 -1.757 -6.607 1.00 0.00 N ATOM 254 CA ALA A 19 0.407 -1.396 -5.636 1.00 0.00 C ATOM 255 C ALA A 19 0.908 -0.226 -4.788 1.00 0.00 C ATOM 256 O ALA A 19 0.269 0.824 -4.734 1.00 0.00 O ATOM 257 CB ALA A 19 0.052 -2.620 -4.789 1.00 0.00 C ATOM 0 H ALA A 19 1.768 -2.716 -6.531 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.504 -1.072 -6.139 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.713 -2.349 -4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.326 -3.412 -5.435 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.942 -2.972 -4.267 1.00 0.00 H new ATOM 263 N TRP A 20 2.046 -0.445 -4.147 1.00 0.00 N ATOM 264 CA TRP A 20 2.640 0.578 -3.304 1.00 0.00 C ATOM 265 C TRP A 20 2.849 1.831 -4.157 1.00 0.00 C ATOM 266 O TRP A 20 2.469 2.930 -3.756 1.00 0.00 O ATOM 267 CB TRP A 20 3.932 0.074 -2.656 1.00 0.00 C ATOM 268 CG TRP A 20 4.700 1.147 -1.882 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.219 2.290 -2.351 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.016 1.132 -0.474 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.844 3.009 -1.353 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.717 2.282 -0.175 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.720 0.176 0.514 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.180 2.585 1.111 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.190 0.494 1.794 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.897 1.648 2.111 1.00 0.00 C ATOM 0 H TRP A 20 2.573 -1.317 -4.195 1.00 0.00 H new ATOM 0 HA TRP A 20 1.977 0.827 -2.475 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.691 -0.745 -1.979 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.580 -0.334 -3.432 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.156 2.608 -3.381 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.313 3.908 -1.460 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.174 -0.731 0.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.726 3.493 1.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 4.989 -0.207 2.591 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.227 1.821 3.125 1.00 0.00 H new ATOM 287 N THR A 21 3.452 1.623 -5.318 1.00 0.00 N ATOM 288 CA THR A 21 3.716 2.722 -6.232 1.00 0.00 C ATOM 289 C THR A 21 2.423 3.478 -6.545 1.00 0.00 C ATOM 290 O THR A 21 2.337 4.685 -6.328 1.00 0.00 O ATOM 291 CB THR A 21 4.402 2.150 -7.474 1.00 0.00 C ATOM 292 OG1 THR A 21 5.787 2.403 -7.254 1.00 0.00 O ATOM 293 CG2 THR A 21 4.075 2.944 -8.741 1.00 0.00 C ATOM 0 H THR A 21 3.765 0.710 -5.647 1.00 0.00 H new ATOM 0 HA THR A 21 4.384 3.457 -5.784 1.00 0.00 H new ATOM 0 HB THR A 21 4.101 1.111 -7.608 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.306 2.062 -8.012 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.587 2.496 -9.593 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.999 2.926 -8.914 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.406 3.975 -8.620 1.00 0.00 H new ATOM 301 N THR A 22 1.449 2.735 -7.050 1.00 0.00 N ATOM 302 CA THR A 22 0.164 3.319 -7.395 1.00 0.00 C ATOM 303 C THR A 22 -0.499 3.921 -6.154 1.00 0.00 C ATOM 304 O THR A 22 -1.405 4.745 -6.268 1.00 0.00 O ATOM 305 CB THR A 22 -0.681 2.238 -8.071 1.00 0.00 C ATOM 306 OG1 THR A 22 0.076 1.875 -9.222 1.00 0.00 O ATOM 307 CG2 THR A 22 -1.989 2.789 -8.643 1.00 0.00 C ATOM 0 H THR A 22 1.524 1.734 -7.229 1.00 0.00 H new ATOM 0 HA THR A 22 0.281 4.146 -8.096 1.00 0.00 H new ATOM 0 HB THR A 22 -0.903 1.449 -7.352 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.750 1.209 -8.973 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.550 1.981 -9.111 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.583 3.225 -7.839 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.767 3.555 -9.386 1.00 0.00 H new ATOM 315 N CYS A 23 -0.020 3.487 -4.998 1.00 0.00 N ATOM 316 CA CYS A 23 -0.555 3.972 -3.737 1.00 0.00 C ATOM 317 C CYS A 23 0.121 5.306 -3.410 1.00 0.00 C ATOM 318 O CYS A 23 -0.520 6.222 -2.898 1.00 0.00 O ATOM 319 CB CYS A 23 -0.372 2.950 -2.614 1.00 0.00 C ATOM 320 SG CYS A 23 -1.927 2.227 -1.974 1.00 0.00 S ATOM 0 H CYS A 23 0.733 2.805 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.630 4.123 -3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.265 2.143 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.157 3.428 -1.789 1.00 0.00 H new ATOM 325 N THR A 24 1.408 5.372 -3.720 1.00 0.00 N ATOM 326 CA THR A 24 2.178 6.578 -3.465 1.00 0.00 C ATOM 327 C THR A 24 2.006 7.572 -4.615 1.00 0.00 C ATOM 328 O THR A 24 2.958 7.858 -5.340 1.00 0.00 O ATOM 329 CB THR A 24 3.632 6.168 -3.228 1.00 0.00 C ATOM 330 OG1 THR A 24 3.835 5.074 -4.117 1.00 0.00 O ATOM 331 CG2 THR A 24 3.852 5.565 -1.839 1.00 0.00 C ATOM 0 H THR A 24 1.937 4.610 -4.145 1.00 0.00 H new ATOM 0 HA THR A 24 1.822 7.095 -2.574 1.00 0.00 H new ATOM 0 HB THR A 24 4.278 7.037 -3.353 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.376 5.251 -4.964 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.901 5.291 -1.723 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.582 6.297 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.231 4.677 -1.725 1.00 0.00 H new ATOM 339 N THR A 25 0.786 8.071 -4.747 1.00 0.00 N ATOM 340 CA THR A 25 0.478 9.028 -5.796 1.00 0.00 C ATOM 341 C THR A 25 -0.692 9.920 -5.378 1.00 0.00 C ATOM 342 O THR A 25 -1.441 9.580 -4.463 1.00 0.00 O ATOM 343 CB THR A 25 0.216 8.247 -7.086 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.655 7.193 -6.682 1.00 0.00 O ATOM 345 CG2 THR A 25 1.464 7.524 -7.597 1.00 0.00 C ATOM 0 H THR A 25 -0.001 7.830 -4.145 1.00 0.00 H new ATOM 0 HA THR A 25 1.314 9.704 -5.972 1.00 0.00 H new ATOM 0 HB THR A 25 -0.149 8.928 -7.855 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.336 6.344 -7.054 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.223 6.986 -8.514 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.249 8.252 -7.800 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.810 6.818 -6.842 1.00 0.00 H new ATOM 353 N PRO A 26 -0.817 11.074 -6.086 1.00 0.00 N ATOM 354 CA PRO A 26 -1.883 12.018 -5.798 1.00 0.00 C ATOM 355 C PRO A 26 -3.225 11.508 -6.327 1.00 0.00 C ATOM 356 O PRO A 26 -3.370 11.256 -7.522 1.00 0.00 O ATOM 357 CB PRO A 26 -1.444 13.319 -6.449 1.00 0.00 C ATOM 358 CG PRO A 26 -0.381 12.938 -7.467 1.00 0.00 C ATOM 359 CD PRO A 26 0.051 11.510 -7.177 1.00 0.00 C ATOM 0 HA PRO A 26 -2.043 12.158 -4.729 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.285 13.818 -6.931 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.045 14.011 -5.708 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.776 13.019 -8.480 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.471 13.615 -7.402 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.067 10.875 -8.055 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.101 11.465 -6.890 1.00 0.00 H new ATOM 367 N GLY A 27 -4.173 11.370 -5.411 1.00 0.00 N ATOM 368 CA GLY A 27 -5.498 10.894 -5.770 1.00 0.00 C ATOM 369 C GLY A 27 -6.503 11.174 -4.651 1.00 0.00 C ATOM 370 O GLY A 27 -6.314 12.095 -3.859 1.00 0.00 O ATOM 0 H GLY A 27 -4.049 11.580 -4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.826 11.380 -6.689 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.462 9.823 -5.971 1.00 0.00 H new ATOM 374 N GLN A 28 -7.549 10.361 -4.622 1.00 0.00 N ATOM 375 CA GLN A 28 -8.584 10.510 -3.613 1.00 0.00 C ATOM 376 C GLN A 28 -8.320 9.565 -2.439 1.00 0.00 C ATOM 377 O GLN A 28 -8.588 9.908 -1.289 1.00 0.00 O ATOM 378 CB GLN A 28 -9.971 10.267 -4.212 1.00 0.00 C ATOM 379 CG GLN A 28 -11.064 10.455 -3.157 1.00 0.00 C ATOM 380 CD GLN A 28 -12.446 10.155 -3.740 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.812 10.618 -4.808 1.00 0.00 O ATOM 382 NE2 GLN A 28 -13.192 9.357 -2.981 1.00 0.00 N ATOM 0 H GLN A 28 -7.702 9.597 -5.281 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.559 11.535 -3.242 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.139 10.954 -5.041 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.023 9.257 -4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.873 9.798 -2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.039 11.477 -2.780 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.825 9.004 -2.097 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.131 9.098 -3.283 1.00 0.00 H new ATOM 391 N THR A 29 -7.798 8.393 -2.770 1.00 0.00 N ATOM 392 CA THR A 29 -7.496 7.396 -1.758 1.00 0.00 C ATOM 393 C THR A 29 -6.022 6.992 -1.831 1.00 0.00 C ATOM 394 O THR A 29 -5.704 5.810 -1.959 1.00 0.00 O ATOM 395 CB THR A 29 -8.458 6.221 -1.948 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.155 5.732 -3.251 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.917 6.670 -2.047 1.00 0.00 C ATOM 0 H THR A 29 -7.577 8.112 -3.725 1.00 0.00 H new ATOM 0 HA THR A 29 -7.643 7.795 -0.754 1.00 0.00 H new ATOM 0 HB THR A 29 -8.349 5.524 -1.117 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.732 4.967 -3.456 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.558 5.798 -2.181 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.200 7.191 -1.133 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.034 7.341 -2.898 1.00 0.00 H new ATOM 405 N CYS A 30 -5.161 7.995 -1.748 1.00 0.00 N ATOM 406 CA CYS A 30 -3.729 7.759 -1.803 1.00 0.00 C ATOM 407 C CYS A 30 -3.305 7.068 -0.506 1.00 0.00 C ATOM 408 O CYS A 30 -2.678 6.010 -0.538 1.00 0.00 O ATOM 409 CB CYS A 30 -2.950 9.056 -2.039 1.00 0.00 C ATOM 410 SG CYS A 30 -1.149 8.935 -1.739 1.00 0.00 S ATOM 0 H CYS A 30 -5.428 8.974 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.497 7.113 -2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.112 9.378 -3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.360 9.832 -1.393 1.00 0.00 H new ATOM 415 N TYR A 31 -3.664 7.693 0.606 1.00 0.00 N ATOM 416 CA TYR A 31 -3.330 7.151 1.911 1.00 0.00 C ATOM 417 C TYR A 31 -4.421 6.200 2.406 1.00 0.00 C ATOM 418 O TYR A 31 -4.265 5.556 3.443 1.00 0.00 O ATOM 419 CB TYR A 31 -3.248 8.351 2.858 1.00 0.00 C ATOM 420 CG TYR A 31 -3.250 7.974 4.341 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.442 7.703 4.982 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.060 7.906 5.037 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.444 7.349 6.378 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.062 7.552 6.433 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.254 7.291 7.034 1.00 0.00 C ATOM 426 OH TYR A 31 -3.256 6.957 8.353 1.00 0.00 O ATOM 0 H TYR A 31 -4.183 8.571 0.629 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.397 6.589 1.865 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.341 8.913 2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.090 9.015 2.661 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.373 7.756 4.437 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.128 8.118 4.535 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.369 7.135 6.892 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.138 7.495 6.990 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.014 6.364 8.539 1.00 0.00 H new ATOM 436 N THR A 32 -5.501 6.141 1.642 1.00 0.00 N ATOM 437 CA THR A 32 -6.618 5.279 1.990 1.00 0.00 C ATOM 438 C THR A 32 -6.450 3.902 1.344 1.00 0.00 C ATOM 439 O THR A 32 -6.932 2.901 1.873 1.00 0.00 O ATOM 440 CB THR A 32 -7.909 5.989 1.579 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.080 6.999 2.569 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.143 5.098 1.738 1.00 0.00 C ATOM 0 H THR A 32 -5.627 6.676 0.783 1.00 0.00 H new ATOM 0 HA THR A 32 -6.658 5.097 3.064 1.00 0.00 H new ATOM 0 HB THR A 32 -7.829 6.317 0.542 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.894 7.510 2.378 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.032 5.650 1.433 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.034 4.211 1.114 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.243 4.797 2.781 1.00 0.00 H new ATOM 450 N CYS A 33 -5.765 3.895 0.210 1.00 0.00 N ATOM 451 CA CYS A 33 -5.527 2.657 -0.513 1.00 0.00 C ATOM 452 C CYS A 33 -4.582 1.788 0.319 1.00 0.00 C ATOM 453 O CYS A 33 -4.789 0.582 0.443 1.00 0.00 O ATOM 454 CB CYS A 33 -4.975 2.919 -1.916 1.00 0.00 C ATOM 455 SG CYS A 33 -3.304 3.665 -1.956 1.00 0.00 S ATOM 0 H CYS A 33 -5.367 4.727 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.470 2.130 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.950 1.977 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.664 3.577 -2.445 1.00 0.00 H new ATOM 460 N CYS A 34 -3.564 2.435 0.869 1.00 0.00 N ATOM 461 CA CYS A 34 -2.587 1.737 1.686 1.00 0.00 C ATOM 462 C CYS A 34 -3.329 1.024 2.818 1.00 0.00 C ATOM 463 O CYS A 34 -2.888 -0.021 3.293 1.00 0.00 O ATOM 464 CB CYS A 34 -1.511 2.686 2.217 1.00 0.00 C ATOM 465 SG CYS A 34 -0.579 3.588 0.926 1.00 0.00 S ATOM 0 H CYS A 34 -3.395 3.435 0.764 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.060 1.001 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.982 3.412 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.807 2.113 2.820 1.00 0.00 H new ATOM 470 N SER A 35 -4.444 1.618 3.219 1.00 0.00 N ATOM 471 CA SER A 35 -5.251 1.053 4.286 1.00 0.00 C ATOM 472 C SER A 35 -6.127 -0.075 3.739 1.00 0.00 C ATOM 473 O SER A 35 -6.896 -0.684 4.481 1.00 0.00 O ATOM 474 CB SER A 35 -6.119 2.126 4.947 1.00 0.00 C ATOM 475 OG SER A 35 -7.404 2.223 4.339 1.00 0.00 O ATOM 0 H SER A 35 -4.807 2.485 2.823 1.00 0.00 H new ATOM 0 HA SER A 35 -4.580 0.648 5.044 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.236 1.896 6.006 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.614 3.090 4.884 1.00 0.00 H new ATOM 0 HG SER A 35 -7.303 2.256 3.365 1.00 0.00 H new ATOM 481 N SER A 36 -5.982 -0.319 2.445 1.00 0.00 N ATOM 482 CA SER A 36 -6.751 -1.364 1.790 1.00 0.00 C ATOM 483 C SER A 36 -5.870 -2.110 0.786 1.00 0.00 C ATOM 484 O SER A 36 -6.377 -2.803 -0.095 1.00 0.00 O ATOM 485 CB SER A 36 -7.981 -0.784 1.088 1.00 0.00 C ATOM 486 OG SER A 36 -9.140 -0.835 1.916 1.00 0.00 O ATOM 0 H SER A 36 -5.344 0.189 1.832 1.00 0.00 H new ATOM 0 HA SER A 36 -7.096 -2.064 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.783 0.250 0.804 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.168 -1.337 0.168 1.00 0.00 H new ATOM 0 HG SER A 36 -9.904 -0.454 1.434 1.00 0.00 H new ATOM 492 N CYS A 37 -4.566 -1.943 0.952 1.00 0.00 N ATOM 493 CA CYS A 37 -3.610 -2.592 0.071 1.00 0.00 C ATOM 494 C CYS A 37 -2.419 -3.055 0.913 1.00 0.00 C ATOM 495 O CYS A 37 -1.351 -3.345 0.376 1.00 0.00 O ATOM 496 CB CYS A 37 -3.178 -1.672 -1.072 1.00 0.00 C ATOM 497 SG CYS A 37 -3.617 -2.267 -2.745 1.00 0.00 S ATOM 0 H CYS A 37 -4.149 -1.367 1.684 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.077 -3.456 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.629 -0.691 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.098 -1.537 -1.022 1.00 0.00 H new ATOM 502 N PHE A 38 -2.643 -3.110 2.218 1.00 0.00 N ATOM 503 CA PHE A 38 -1.601 -3.533 3.138 1.00 0.00 C ATOM 504 C PHE A 38 -2.203 -4.057 4.444 1.00 0.00 C ATOM 505 O PHE A 38 -3.401 -3.910 4.682 1.00 0.00 O ATOM 506 CB PHE A 38 -0.747 -2.301 3.443 1.00 0.00 C ATOM 507 CG PHE A 38 -0.007 -1.741 2.227 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.861 -2.529 1.537 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.216 -0.455 1.836 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.548 -2.009 0.408 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.471 0.065 0.707 1.00 0.00 C ATOM 512 CZ PHE A 38 1.339 -0.723 0.017 1.00 0.00 C ATOM 0 H PHE A 38 -3.530 -2.869 2.660 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.013 -4.335 2.692 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.387 -1.522 3.857 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.019 -2.558 4.212 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.028 -3.550 1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.905 0.171 2.384 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.237 -2.635 -0.140 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.304 1.086 0.396 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.862 -0.328 -0.841 1.00 0.00 H new ATOM 522 N ASP A 39 -1.345 -4.657 5.255 1.00 0.00 N ATOM 523 CA ASP A 39 -1.777 -5.204 6.530 1.00 0.00 C ATOM 524 C ASP A 39 -1.453 -4.206 7.644 1.00 0.00 C ATOM 525 O ASP A 39 -2.314 -3.433 8.060 1.00 0.00 O ATOM 526 CB ASP A 39 -1.051 -6.514 6.842 1.00 0.00 C ATOM 527 CG ASP A 39 -1.180 -6.996 8.288 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.333 -7.234 8.706 1.00 0.00 O ATOM 529 OD2 ASP A 39 -0.122 -7.115 8.943 1.00 0.00 O ATOM 0 H ASP A 39 -0.352 -4.777 5.054 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.849 -5.392 6.471 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.434 -7.291 6.180 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.007 -6.390 6.609 1.00 0.00 H new ATOM 534 N VAL A 40 -0.208 -4.256 8.095 1.00 0.00 N ATOM 535 CA VAL A 40 0.241 -3.366 9.152 1.00 0.00 C ATOM 536 C VAL A 40 1.546 -2.692 8.726 1.00 0.00 C ATOM 537 O VAL A 40 1.673 -1.471 8.805 1.00 0.00 O ATOM 538 CB VAL A 40 0.369 -4.139 10.467 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.723 -4.848 10.556 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.153 -3.217 11.668 1.00 0.00 C ATOM 0 H VAL A 40 0.504 -4.899 7.748 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.491 -2.577 9.323 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.410 -4.901 10.486 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.789 -5.390 11.500 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.822 -5.549 9.727 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.524 -4.110 10.505 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.249 -3.791 12.589 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.899 -2.423 11.656 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.844 -2.779 11.616 1.00 0.00 H new ATOM 550 N VAL A 41 2.484 -3.516 8.282 1.00 0.00 N ATOM 551 CA VAL A 41 3.774 -3.014 7.842 1.00 0.00 C ATOM 552 C VAL A 41 3.610 -2.306 6.496 1.00 0.00 C ATOM 553 O VAL A 41 4.237 -1.276 6.252 1.00 0.00 O ATOM 554 CB VAL A 41 4.792 -4.156 7.797 1.00 0.00 C ATOM 555 CG1 VAL A 41 6.219 -3.614 7.692 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.641 -5.073 9.012 1.00 0.00 C ATOM 0 H VAL A 41 2.376 -4.528 8.218 1.00 0.00 H new ATOM 0 HA VAL A 41 4.159 -2.280 8.550 1.00 0.00 H new ATOM 0 HB VAL A 41 4.592 -4.748 6.904 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.923 -4.446 7.662 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.317 -3.022 6.782 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.435 -2.987 8.557 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.376 -5.876 8.955 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.801 -4.498 9.924 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.638 -5.499 9.024 1.00 0.00 H new ATOM 566 N GLY A 42 2.763 -2.886 5.658 1.00 0.00 N ATOM 567 CA GLY A 42 2.509 -2.323 4.343 1.00 0.00 C ATOM 568 C GLY A 42 1.805 -0.968 4.453 1.00 0.00 C ATOM 569 O GLY A 42 2.077 -0.059 3.671 1.00 0.00 O ATOM 0 H GLY A 42 2.244 -3.740 5.864 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.450 -2.205 3.806 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.894 -3.010 3.762 1.00 0.00 H new ATOM 573 N GLU A 43 0.915 -0.878 5.430 1.00 0.00 N ATOM 574 CA GLU A 43 0.170 0.350 5.652 1.00 0.00 C ATOM 575 C GLU A 43 0.986 1.317 6.512 1.00 0.00 C ATOM 576 O GLU A 43 1.053 2.510 6.219 1.00 0.00 O ATOM 577 CB GLU A 43 -1.188 0.059 6.293 1.00 0.00 C ATOM 578 CG GLU A 43 -2.148 1.235 6.102 1.00 0.00 C ATOM 579 CD GLU A 43 -3.289 1.183 7.120 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.887 0.093 7.247 1.00 0.00 O ATOM 581 OE2 GLU A 43 -3.536 2.235 7.749 1.00 0.00 O ATOM 0 H GLU A 43 0.693 -1.635 6.077 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.014 0.820 4.686 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.617 -0.841 5.852 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.057 -0.139 7.357 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.604 2.174 6.208 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.556 1.215 5.092 1.00 0.00 H new ATOM 588 N GLN A 44 1.587 0.767 7.557 1.00 0.00 N ATOM 589 CA GLN A 44 2.396 1.566 8.462 1.00 0.00 C ATOM 590 C GLN A 44 3.627 2.110 7.733 1.00 0.00 C ATOM 591 O GLN A 44 4.135 3.176 8.076 1.00 0.00 O ATOM 592 CB GLN A 44 2.802 0.756 9.695 1.00 0.00 C ATOM 593 CG GLN A 44 1.581 0.406 10.547 1.00 0.00 C ATOM 594 CD GLN A 44 1.543 1.250 11.823 1.00 0.00 C ATOM 595 OE1 GLN A 44 1.291 2.443 11.802 1.00 0.00 O ATOM 596 NE2 GLN A 44 1.807 0.565 12.933 1.00 0.00 N ATOM 0 H GLN A 44 1.530 -0.223 7.797 1.00 0.00 H new ATOM 0 HA GLN A 44 1.798 2.410 8.804 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.307 -0.158 9.384 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.514 1.326 10.291 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.671 0.571 9.970 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.606 -0.652 10.807 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.010 -0.433 12.880 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.806 1.038 13.837 1.00 0.00 H new ATOM 605 N ALA A 45 4.071 1.352 6.741 1.00 0.00 N ATOM 606 CA ALA A 45 5.232 1.745 5.962 1.00 0.00 C ATOM 607 C ALA A 45 4.793 2.690 4.842 1.00 0.00 C ATOM 608 O ALA A 45 5.511 3.629 4.500 1.00 0.00 O ATOM 609 CB ALA A 45 5.935 0.495 5.427 1.00 0.00 C ATOM 0 H ALA A 45 3.647 0.468 6.459 1.00 0.00 H new ATOM 0 HA ALA A 45 5.948 2.281 6.585 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.806 0.790 4.842 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.253 -0.129 6.262 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.247 -0.067 4.795 1.00 0.00 H new ATOM 615 N CYS A 46 3.617 2.410 4.301 1.00 0.00 N ATOM 616 CA CYS A 46 3.074 3.223 3.226 1.00 0.00 C ATOM 617 C CYS A 46 2.572 4.538 3.826 1.00 0.00 C ATOM 618 O CYS A 46 2.562 5.568 3.154 1.00 0.00 O ATOM 619 CB CYS A 46 1.972 2.488 2.461 1.00 0.00 C ATOM 620 SG CYS A 46 1.321 3.383 1.003 1.00 0.00 S ATOM 0 H CYS A 46 3.024 1.631 4.587 1.00 0.00 H new ATOM 0 HA CYS A 46 3.855 3.432 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.358 1.522 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.147 2.287 3.144 1.00 0.00 H new ATOM 625 N GLN A 47 2.167 4.460 5.086 1.00 0.00 N ATOM 626 CA GLN A 47 1.664 5.631 5.784 1.00 0.00 C ATOM 627 C GLN A 47 2.718 6.740 5.787 1.00 0.00 C ATOM 628 O GLN A 47 2.411 7.894 5.489 1.00 0.00 O ATOM 629 CB GLN A 47 1.236 5.278 7.210 1.00 0.00 C ATOM 630 CG GLN A 47 -0.263 4.980 7.274 1.00 0.00 C ATOM 631 CD GLN A 47 -0.819 5.266 8.671 1.00 0.00 C ATOM 632 OE1 GLN A 47 -1.450 4.432 9.299 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.552 6.489 9.119 1.00 0.00 N ATOM 0 H GLN A 47 2.177 3.604 5.641 1.00 0.00 H new ATOM 0 HA GLN A 47 0.783 5.995 5.255 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.798 4.411 7.558 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.475 6.104 7.880 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.790 5.587 6.538 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.442 3.937 7.014 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.018 7.138 8.541 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.881 6.778 10.040 1.00 0.00 H new ATOM 642 N MET A 48 3.939 6.352 6.126 1.00 0.00 N ATOM 643 CA MET A 48 5.040 7.299 6.172 1.00 0.00 C ATOM 644 C MET A 48 5.419 7.768 4.765 1.00 0.00 C ATOM 645 O MET A 48 5.563 8.965 4.524 1.00 0.00 O ATOM 646 CB MET A 48 6.252 6.642 6.835 1.00 0.00 C ATOM 647 CG MET A 48 6.148 6.713 8.360 1.00 0.00 C ATOM 648 SD MET A 48 7.758 7.013 9.068 1.00 0.00 S ATOM 649 CE MET A 48 8.175 5.362 9.602 1.00 0.00 C ATOM 0 H MET A 48 4.190 5.394 6.371 1.00 0.00 H new ATOM 0 HA MET A 48 4.724 8.167 6.751 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.324 5.601 6.520 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.165 7.138 6.506 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.461 7.508 8.649 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.739 5.781 8.749 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.159 5.369 10.071 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.433 5.014 10.321 1.00 0.00 H new ATOM 0 HE3 MET A 48 8.188 4.693 8.741 1.00 0.00 H new ATOM 659 N SER A 49 5.569 6.799 3.874 1.00 0.00 N ATOM 660 CA SER A 49 5.929 7.097 2.498 1.00 0.00 C ATOM 661 C SER A 49 4.807 7.889 1.824 1.00 0.00 C ATOM 662 O SER A 49 5.057 8.666 0.904 1.00 0.00 O ATOM 663 CB SER A 49 6.218 5.815 1.715 1.00 0.00 C ATOM 664 OG SER A 49 6.558 6.084 0.357 1.00 0.00 O ATOM 0 H SER A 49 5.448 5.807 4.078 1.00 0.00 H new ATOM 0 HA SER A 49 6.837 7.699 2.504 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.035 5.275 2.193 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.344 5.165 1.748 1.00 0.00 H new ATOM 0 HG SER A 49 6.890 5.264 -0.066 1.00 0.00 H new ATOM 670 N ALA A 50 3.594 7.666 2.309 1.00 0.00 N ATOM 671 CA ALA A 50 2.433 8.349 1.765 1.00 0.00 C ATOM 672 C ALA A 50 2.707 9.854 1.720 1.00 0.00 C ATOM 673 O ALA A 50 2.708 10.519 2.754 1.00 0.00 O ATOM 674 CB ALA A 50 1.199 8.006 2.602 1.00 0.00 C ATOM 0 H ALA A 50 3.390 7.022 3.073 1.00 0.00 H new ATOM 0 HA ALA A 50 2.237 8.019 0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.328 8.519 2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.031 6.929 2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.358 8.325 3.632 1.00 0.00 H new ATOM 680 N GLN A 51 2.934 10.346 0.511 1.00 0.00 N ATOM 681 CA GLN A 51 3.208 11.760 0.318 1.00 0.00 C ATOM 682 C GLN A 51 1.997 12.455 -0.308 1.00 0.00 C ATOM 683 O GLN A 51 2.124 13.135 -1.325 1.00 0.00 O ATOM 684 CB GLN A 51 4.460 11.963 -0.539 1.00 0.00 C ATOM 685 CG GLN A 51 5.526 12.750 0.226 1.00 0.00 C ATOM 686 CD GLN A 51 5.571 14.207 -0.239 1.00 0.00 C ATOM 687 OE1 GLN A 51 5.246 14.535 -1.368 1.00 0.00 O ATOM 688 NE2 GLN A 51 5.990 15.059 0.692 1.00 0.00 N ATOM 0 H GLN A 51 2.934 9.791 -0.345 1.00 0.00 H new ATOM 0 HA GLN A 51 3.397 12.210 1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.862 10.995 -0.837 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.197 12.494 -1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.314 12.712 1.295 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.501 12.287 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 51 6.247 14.717 1.618 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.055 16.055 0.480 1.00 0.00 H new ATOM 697 N CYS A 52 0.851 12.261 0.327 1.00 0.00 N ATOM 698 CA CYS A 52 -0.382 12.861 -0.154 1.00 0.00 C ATOM 699 C CYS A 52 -0.951 13.746 0.957 1.00 0.00 C ATOM 700 O CYS A 52 -0.831 14.969 0.905 1.00 0.00 O ATOM 701 CB CYS A 52 -1.387 11.801 -0.611 1.00 0.00 C ATOM 702 SG CYS A 52 -1.055 10.112 0.009 1.00 0.00 S ATOM 0 H CYS A 52 0.750 11.697 1.171 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.173 13.472 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.384 12.102 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.399 11.777 -1.701 1.00 0.00 H new