USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 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 18 ASN : amide:sc= 0.795 K(o=0.71,f=-0.61) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -0.0811 USER MOD Single : A 5 GLN : amide:sc= 0.0601 X(o=0.06,f=-0.11) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 31 TYR OH : rot -125:sc= 1.01 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -85:sc= 0.166 USER MOD Single : A 45 SER OG : rot 84:sc= 0.0242 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 48 TYR OH : rot -144:sc= 0.165 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 2 -6.733 -5.890 -0.055 1.00 0.00 N ATOM 11 CA GLU A 2 -7.035 -5.025 1.072 1.00 0.00 C ATOM 12 C GLU A 2 -6.589 -3.605 0.772 1.00 0.00 C ATOM 13 O GLU A 2 -7.299 -2.651 1.082 1.00 0.00 O ATOM 14 CB GLU A 2 -6.387 -5.548 2.352 1.00 0.00 C ATOM 15 CG GLU A 2 -4.871 -5.719 2.280 1.00 0.00 C ATOM 16 CD GLU A 2 -4.411 -6.936 3.082 1.00 0.00 C ATOM 17 OE1 GLU A 2 -4.297 -6.859 4.329 1.00 0.00 O ATOM 18 OE2 GLU A 2 -4.216 -8.015 2.475 1.00 0.00 O ATOM 0 HA GLU A 2 -8.114 -5.022 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.623 -4.864 3.167 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -6.835 -6.509 2.603 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.564 -5.829 1.240 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.383 -4.823 2.663 1.00 0.00 H new ATOM 25 N CYS A 3 -5.422 -3.467 0.141 1.00 0.00 N ATOM 26 CA CYS A 3 -4.912 -2.168 -0.204 1.00 0.00 C ATOM 27 C CYS A 3 -5.778 -1.575 -1.328 1.00 0.00 C ATOM 28 O CYS A 3 -6.084 -0.382 -1.321 1.00 0.00 O ATOM 29 CB CYS A 3 -3.458 -2.297 -0.609 1.00 0.00 C ATOM 30 SG CYS A 3 -2.706 -0.674 -0.744 1.00 0.00 S ATOM 0 H CYS A 3 -4.824 -4.246 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.959 -1.490 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.920 -2.895 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.383 -2.821 -1.562 1.00 0.00 H new ATOM 35 N GLU A 4 -6.226 -2.423 -2.266 1.00 0.00 N ATOM 36 CA GLU A 4 -7.216 -2.074 -3.286 1.00 0.00 C ATOM 37 C GLU A 4 -8.490 -1.518 -2.643 1.00 0.00 C ATOM 38 O GLU A 4 -8.956 -0.454 -3.044 1.00 0.00 O ATOM 39 CB GLU A 4 -7.527 -3.297 -4.167 1.00 0.00 C ATOM 40 CG GLU A 4 -6.356 -3.606 -5.106 1.00 0.00 C ATOM 41 CD GLU A 4 -6.622 -4.824 -5.990 1.00 0.00 C ATOM 42 OE1 GLU A 4 -7.321 -4.696 -7.019 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.083 -5.921 -5.712 1.00 0.00 O ATOM 0 H GLU A 4 -5.902 -3.388 -2.335 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.799 -1.292 -3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.731 -4.162 -3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.428 -3.110 -4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.161 -2.739 -5.737 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.456 -3.779 -4.515 1.00 0.00 H new ATOM 50 N GLN A 5 -9.026 -2.182 -1.613 1.00 0.00 N ATOM 51 CA GLN A 5 -10.261 -1.745 -0.970 1.00 0.00 C ATOM 52 C GLN A 5 -10.098 -0.359 -0.341 1.00 0.00 C ATOM 53 O GLN A 5 -11.065 0.409 -0.308 1.00 0.00 O ATOM 54 CB GLN A 5 -10.728 -2.793 0.061 1.00 0.00 C ATOM 55 CG GLN A 5 -12.112 -2.514 0.675 1.00 0.00 C ATOM 56 CD GLN A 5 -13.232 -2.455 -0.362 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.907 -3.443 -0.624 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.475 -1.300 -0.966 1.00 0.00 N ATOM 0 H GLN A 5 -8.619 -3.026 -1.209 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.036 -1.657 -1.731 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.748 -3.772 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.993 -2.847 0.864 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.342 -3.291 1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.078 -1.569 1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.910 -0.480 -0.745 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.227 -1.231 -1.652 1.00 0.00 H new ATOM 67 N CYS A 6 -8.901 -0.028 0.149 1.00 0.00 N ATOM 68 CA CYS A 6 -8.599 1.293 0.674 1.00 0.00 C ATOM 69 C CYS A 6 -8.595 2.342 -0.429 1.00 0.00 C ATOM 70 O CYS A 6 -9.257 3.373 -0.283 1.00 0.00 O ATOM 71 CB CYS A 6 -7.261 1.287 1.401 1.00 0.00 C ATOM 72 SG CYS A 6 -7.039 2.822 2.321 1.00 0.00 S ATOM 0 H CYS A 6 -8.115 -0.676 0.190 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.384 1.554 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.214 0.437 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.450 1.165 0.683 1.00 0.00 H new ATOM 77 N PHE A 7 -7.869 2.070 -1.517 1.00 0.00 N ATOM 78 CA PHE A 7 -7.819 2.942 -2.682 1.00 0.00 C ATOM 79 C PHE A 7 -9.230 3.233 -3.181 1.00 0.00 C ATOM 80 O PHE A 7 -9.558 4.380 -3.475 1.00 0.00 O ATOM 81 CB PHE A 7 -6.973 2.308 -3.798 1.00 0.00 C ATOM 82 CG PHE A 7 -5.675 3.038 -4.043 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.547 2.742 -3.259 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.616 4.070 -5.000 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.362 3.470 -3.453 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.427 4.799 -5.178 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.289 4.484 -4.420 1.00 0.00 C ATOM 0 H PHE A 7 -7.297 1.231 -1.610 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.350 3.882 -2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.757 1.272 -3.538 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.553 2.291 -4.721 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.591 1.961 -2.514 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.485 4.302 -5.598 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.495 3.246 -2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.390 5.602 -5.899 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.364 5.018 -4.580 1.00 0.00 H new ATOM 97 N SER A 8 -10.064 2.195 -3.248 1.00 0.00 N ATOM 98 CA SER A 8 -11.406 2.275 -3.776 1.00 0.00 C ATOM 99 C SER A 8 -12.297 3.224 -2.972 1.00 0.00 C ATOM 100 O SER A 8 -13.185 3.836 -3.569 1.00 0.00 O ATOM 101 CB SER A 8 -11.972 0.856 -3.854 1.00 0.00 C ATOM 102 OG SER A 8 -13.019 0.757 -4.795 1.00 0.00 O ATOM 0 H SER A 8 -9.810 1.260 -2.927 1.00 0.00 H new ATOM 0 HA SER A 8 -11.378 2.707 -4.776 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.176 0.162 -4.123 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.337 0.557 -2.872 1.00 0.00 H new ATOM 0 HG SER A 8 -13.353 -0.164 -4.817 1.00 0.00 H new ATOM 108 N ASP A 9 -12.052 3.439 -1.673 1.00 0.00 N ATOM 109 CA ASP A 9 -12.775 4.461 -0.903 1.00 0.00 C ATOM 110 C ASP A 9 -12.056 5.820 -1.016 1.00 0.00 C ATOM 111 O ASP A 9 -12.070 6.653 -0.109 1.00 0.00 O ATOM 112 CB ASP A 9 -12.939 3.979 0.549 1.00 0.00 C ATOM 113 CG ASP A 9 -14.073 4.719 1.261 1.00 0.00 C ATOM 114 OD1 ASP A 9 -15.255 4.381 1.008 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.868 5.659 2.060 1.00 0.00 O ATOM 0 H ASP A 9 -11.360 2.920 -1.133 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.775 4.610 -1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -13.141 2.908 0.557 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.006 4.132 1.092 1.00 0.00 H new ATOM 120 N GLY A 10 -11.502 6.099 -2.199 1.00 0.00 N ATOM 121 CA GLY A 10 -10.776 7.309 -2.538 1.00 0.00 C ATOM 122 C GLY A 10 -9.606 7.572 -1.604 1.00 0.00 C ATOM 123 O GLY A 10 -9.512 8.668 -1.048 1.00 0.00 O ATOM 0 H GLY A 10 -11.555 5.447 -2.982 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.409 7.233 -3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.459 8.158 -2.507 1.00 0.00 H new ATOM 127 N GLY A 11 -8.726 6.591 -1.407 1.00 0.00 N ATOM 128 CA GLY A 11 -7.488 6.747 -0.646 1.00 0.00 C ATOM 129 C GLY A 11 -6.283 6.654 -1.574 1.00 0.00 C ATOM 130 O GLY A 11 -6.430 6.150 -2.689 1.00 0.00 O ATOM 0 H GLY A 11 -8.856 5.650 -1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.487 7.709 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.425 5.976 0.122 1.00 0.00 H new ATOM 134 N ASP A 12 -5.109 7.142 -1.151 1.00 0.00 N ATOM 135 CA ASP A 12 -3.862 6.932 -1.902 1.00 0.00 C ATOM 136 C ASP A 12 -2.862 6.213 -0.989 1.00 0.00 C ATOM 137 O ASP A 12 -2.961 5.007 -0.807 1.00 0.00 O ATOM 138 CB ASP A 12 -3.280 8.218 -2.531 1.00 0.00 C ATOM 139 CG ASP A 12 -4.149 8.949 -3.561 1.00 0.00 C ATOM 140 OD1 ASP A 12 -5.238 9.439 -3.184 1.00 0.00 O ATOM 141 OD2 ASP A 12 -3.727 9.171 -4.719 1.00 0.00 O ATOM 0 H ASP A 12 -4.996 7.684 -0.294 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.086 6.307 -2.766 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.053 8.915 -1.725 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.334 7.963 -3.008 1.00 0.00 H new ATOM 146 N CYS A 13 -1.959 6.943 -0.322 1.00 0.00 N ATOM 147 CA CYS A 13 -0.895 6.377 0.512 1.00 0.00 C ATOM 148 C CYS A 13 -1.141 6.731 1.973 1.00 0.00 C ATOM 149 O CYS A 13 -1.334 5.874 2.838 1.00 0.00 O ATOM 150 CB CYS A 13 0.486 6.890 0.063 1.00 0.00 C ATOM 151 SG CYS A 13 1.000 6.331 -1.574 1.00 0.00 S ATOM 0 H CYS A 13 -1.949 7.963 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.906 5.293 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.475 7.980 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.232 6.572 0.792 1.00 0.00 H new ATOM 156 N THR A 14 -1.126 8.028 2.247 1.00 0.00 N ATOM 157 CA THR A 14 -1.168 8.614 3.574 1.00 0.00 C ATOM 158 C THR A 14 -2.531 8.452 4.245 1.00 0.00 C ATOM 159 O THR A 14 -2.615 8.582 5.468 1.00 0.00 O ATOM 160 CB THR A 14 -0.727 10.070 3.409 1.00 0.00 C ATOM 161 OG1 THR A 14 0.582 10.027 2.861 1.00 0.00 O ATOM 162 CG2 THR A 14 -0.671 10.869 4.709 1.00 0.00 C ATOM 0 H THR A 14 -1.082 8.733 1.511 1.00 0.00 H new ATOM 0 HA THR A 14 -0.494 8.097 4.257 1.00 0.00 H new ATOM 0 HB THR A 14 -1.462 10.573 2.781 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.913 10.940 2.733 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.349 11.888 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.660 10.889 5.167 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.036 10.401 5.394 1.00 0.00 H new ATOM 170 N THR A 15 -3.577 8.099 3.501 1.00 0.00 N ATOM 171 CA THR A 15 -4.856 7.682 4.074 1.00 0.00 C ATOM 172 C THR A 15 -5.136 6.184 3.804 1.00 0.00 C ATOM 173 O THR A 15 -6.291 5.776 3.698 1.00 0.00 O ATOM 174 CB THR A 15 -5.911 8.674 3.537 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.029 8.735 4.388 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.347 8.405 2.097 1.00 0.00 C ATOM 0 H THR A 15 -3.562 8.094 2.481 1.00 0.00 H new ATOM 0 HA THR A 15 -4.869 7.730 5.163 1.00 0.00 H new ATOM 0 HB THR A 15 -5.414 9.644 3.524 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.681 9.371 4.026 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.089 9.145 1.797 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.482 8.470 1.437 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.782 7.408 2.029 1.00 0.00 H new ATOM 184 N CYS A 16 -4.097 5.337 3.817 1.00 0.00 N ATOM 185 CA CYS A 16 -4.194 3.890 3.593 1.00 0.00 C ATOM 186 C CYS A 16 -3.082 3.117 4.319 1.00 0.00 C ATOM 187 O CYS A 16 -2.780 1.975 3.963 1.00 0.00 O ATOM 188 CB CYS A 16 -4.187 3.608 2.077 1.00 0.00 C ATOM 189 SG CYS A 16 -5.744 3.931 1.220 1.00 0.00 S ATOM 0 H CYS A 16 -3.141 5.649 3.988 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.134 3.535 4.016 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.406 4.213 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.916 2.564 1.920 1.00 0.00 H new ATOM 194 N PHE A 17 -2.456 3.710 5.340 1.00 0.00 N ATOM 195 CA PHE A 17 -1.348 3.086 6.058 1.00 0.00 C ATOM 196 C PHE A 17 -1.518 3.134 7.574 1.00 0.00 C ATOM 197 O PHE A 17 -0.985 2.265 8.269 1.00 0.00 O ATOM 198 CB PHE A 17 -0.029 3.757 5.626 1.00 0.00 C ATOM 199 CG PHE A 17 1.215 3.154 6.256 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.389 1.761 6.244 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.190 3.961 6.868 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.501 1.165 6.865 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.320 3.368 7.466 1.00 0.00 C ATOM 204 CZ PHE A 17 3.474 1.972 7.470 1.00 0.00 C ATOM 0 H PHE A 17 -2.705 4.635 5.689 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.331 2.028 5.796 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.060 3.693 4.542 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.074 4.816 5.880 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.658 1.138 5.750 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.073 5.035 6.880 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.605 0.090 6.876 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.073 3.992 7.925 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.338 1.523 7.937 1.00 0.00 H new ATOM 214 N ASN A 18 -2.203 4.156 8.096 1.00 0.00 N ATOM 215 CA ASN A 18 -2.392 4.526 9.506 1.00 0.00 C ATOM 216 C ASN A 18 -1.089 4.677 10.317 1.00 0.00 C ATOM 217 O ASN A 18 -1.109 5.088 11.474 1.00 0.00 O ATOM 218 CB ASN A 18 -3.395 3.552 10.128 1.00 0.00 C ATOM 219 CG ASN A 18 -3.909 3.946 11.511 1.00 0.00 C ATOM 220 OD1 ASN A 18 -3.939 5.114 11.897 1.00 0.00 O ATOM 221 ND2 ASN A 18 -4.368 2.978 12.282 1.00 0.00 N ATOM 0 H ASN A 18 -2.688 4.811 7.482 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.799 5.537 9.540 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.247 3.454 9.455 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.928 2.569 10.197 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.750 3.197 13.202 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.341 2.011 11.958 1.00 0.00 H new ATOM 228 N ASN A 19 0.061 4.447 9.684 1.00 0.00 N ATOM 229 CA ASN A 19 1.401 4.314 10.237 1.00 0.00 C ATOM 230 C ASN A 19 1.650 2.918 10.799 1.00 0.00 C ATOM 231 O ASN A 19 1.911 2.736 11.988 1.00 0.00 O ATOM 232 CB ASN A 19 1.834 5.464 11.153 1.00 0.00 C ATOM 233 CG ASN A 19 3.348 5.425 11.323 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.874 5.119 12.386 1.00 0.00 O ATOM 235 ND2 ASN A 19 4.105 5.755 10.290 1.00 0.00 N ATOM 0 H ASN A 19 0.074 4.339 8.670 1.00 0.00 H new ATOM 0 HA ASN A 19 2.084 4.420 9.394 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.528 6.419 10.727 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.345 5.376 12.123 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.121 5.754 10.381 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.673 6.011 9.402 1.00 0.00 H new ATOM 242 N GLY A 20 1.568 1.925 9.908 1.00 0.00 N ATOM 243 CA GLY A 20 1.912 0.538 10.190 1.00 0.00 C ATOM 244 C GLY A 20 0.780 -0.188 10.906 1.00 0.00 C ATOM 245 O GLY A 20 1.027 -1.061 11.741 1.00 0.00 O ATOM 0 H GLY A 20 1.252 2.072 8.949 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.142 0.023 9.257 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.812 0.504 10.804 1.00 0.00 H new ATOM 249 N THR A 21 -0.456 0.229 10.639 1.00 0.00 N ATOM 250 CA THR A 21 -1.621 -0.028 11.476 1.00 0.00 C ATOM 251 C THR A 21 -2.922 0.066 10.654 1.00 0.00 C ATOM 252 O THR A 21 -3.997 0.301 11.214 1.00 0.00 O ATOM 253 CB THR A 21 -1.592 0.997 12.633 1.00 0.00 C ATOM 254 OG1 THR A 21 -1.313 2.294 12.154 1.00 0.00 O ATOM 255 CG2 THR A 21 -0.508 0.719 13.669 1.00 0.00 C ATOM 0 H THR A 21 -0.679 0.773 9.806 1.00 0.00 H new ATOM 0 HA THR A 21 -1.592 -1.040 11.880 1.00 0.00 H new ATOM 0 HB THR A 21 -2.580 0.915 13.087 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.302 2.924 12.904 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.548 1.478 14.450 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.670 -0.264 14.110 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.470 0.744 13.188 1.00 0.00 H new ATOM 263 N GLY A 22 -2.821 0.001 9.323 1.00 0.00 N ATOM 264 CA GLY A 22 -3.874 0.233 8.344 1.00 0.00 C ATOM 265 C GLY A 22 -3.752 -0.772 7.199 1.00 0.00 C ATOM 266 O GLY A 22 -2.862 -1.621 7.234 1.00 0.00 O ATOM 0 H GLY A 22 -1.935 -0.232 8.875 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.851 0.139 8.819 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.804 1.249 7.956 1.00 0.00 H new ATOM 270 N PRO A 23 -4.618 -0.699 6.178 1.00 0.00 N ATOM 271 CA PRO A 23 -4.928 -1.820 5.304 1.00 0.00 C ATOM 272 C PRO A 23 -3.684 -2.296 4.565 1.00 0.00 C ATOM 273 O PRO A 23 -3.326 -3.470 4.661 1.00 0.00 O ATOM 274 CB PRO A 23 -6.027 -1.326 4.356 1.00 0.00 C ATOM 275 CG PRO A 23 -5.883 0.195 4.373 1.00 0.00 C ATOM 276 CD PRO A 23 -5.281 0.509 5.735 1.00 0.00 C ATOM 0 HA PRO A 23 -5.276 -2.688 5.863 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.896 -1.727 3.351 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.015 -1.636 4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.238 0.541 3.565 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.848 0.686 4.243 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.575 1.336 5.666 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.055 0.809 6.442 1.00 0.00 H new ATOM 284 N CYS A 24 -2.997 -1.386 3.872 1.00 0.00 N ATOM 285 CA CYS A 24 -1.853 -1.743 3.043 1.00 0.00 C ATOM 286 C CYS A 24 -0.568 -2.000 3.857 1.00 0.00 C ATOM 287 O CYS A 24 0.495 -2.121 3.257 1.00 0.00 O ATOM 288 CB CYS A 24 -1.598 -0.643 2.003 1.00 0.00 C ATOM 289 SG CYS A 24 -2.998 0.072 1.129 1.00 0.00 S ATOM 0 H CYS A 24 -3.218 -0.390 3.871 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.106 -2.681 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.074 0.170 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.916 -1.048 1.256 1.00 0.00 H new ATOM 294 N ALA A 25 -0.600 -2.017 5.196 1.00 0.00 N ATOM 295 CA ALA A 25 0.573 -1.777 6.034 1.00 0.00 C ATOM 296 C ALA A 25 1.786 -2.661 5.767 1.00 0.00 C ATOM 297 O ALA A 25 2.896 -2.128 5.673 1.00 0.00 O ATOM 298 CB ALA A 25 0.196 -1.795 7.512 1.00 0.00 C ATOM 0 H ALA A 25 -1.450 -2.200 5.729 1.00 0.00 H new ATOM 0 HA ALA A 25 0.908 -0.781 5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.085 -1.614 8.116 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.541 -1.017 7.709 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.225 -2.767 7.768 1.00 0.00 H new ATOM 304 N ASN A 26 1.597 -3.973 5.622 1.00 0.00 N ATOM 305 CA ASN A 26 2.725 -4.875 5.374 1.00 0.00 C ATOM 306 C ASN A 26 3.507 -4.493 4.110 1.00 0.00 C ATOM 307 O ASN A 26 4.708 -4.756 4.030 1.00 0.00 O ATOM 308 CB ASN A 26 2.266 -6.341 5.282 1.00 0.00 C ATOM 309 CG ASN A 26 1.612 -6.678 3.942 1.00 0.00 C ATOM 310 OD1 ASN A 26 2.260 -7.120 3.003 1.00 0.00 O ATOM 311 ND2 ASN A 26 0.307 -6.500 3.806 1.00 0.00 N ATOM 0 H ASN A 26 0.687 -4.431 5.671 1.00 0.00 H new ATOM 0 HA ASN A 26 3.393 -4.769 6.229 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.124 -6.995 5.436 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.560 -6.546 6.087 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.150 -6.731 2.924 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.241 -6.132 4.583 1.00 0.00 H new ATOM 318 N CYS A 27 2.844 -3.817 3.163 1.00 0.00 N ATOM 319 CA CYS A 27 3.413 -3.388 1.895 1.00 0.00 C ATOM 320 C CYS A 27 4.446 -2.277 2.070 1.00 0.00 C ATOM 321 O CYS A 27 4.991 -1.828 1.076 1.00 0.00 O ATOM 322 CB CYS A 27 2.314 -3.016 0.894 1.00 0.00 C ATOM 323 SG CYS A 27 1.083 -4.341 0.744 1.00 0.00 S ATOM 0 H CYS A 27 1.866 -3.549 3.269 1.00 0.00 H new ATOM 0 HA CYS A 27 3.955 -4.236 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.824 -2.096 1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.759 -2.818 -0.081 1.00 0.00 H new ATOM 328 N LEU A 28 4.719 -1.766 3.275 1.00 0.00 N ATOM 329 CA LEU A 28 5.694 -0.711 3.490 1.00 0.00 C ATOM 330 C LEU A 28 6.911 -1.288 4.190 1.00 0.00 C ATOM 331 O LEU A 28 8.030 -1.195 3.681 1.00 0.00 O ATOM 332 CB LEU A 28 5.048 0.369 4.361 1.00 0.00 C ATOM 333 CG LEU A 28 3.945 1.187 3.682 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.520 2.133 2.631 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.813 0.396 3.025 1.00 0.00 C ATOM 0 H LEU A 28 4.262 -2.081 4.131 1.00 0.00 H new ATOM 0 HA LEU A 28 6.008 -0.279 2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.631 -0.106 5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.827 1.052 4.701 1.00 0.00 H new ATOM 0 HG LEU A 28 3.502 1.723 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.711 2.698 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.219 2.822 3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.041 1.555 1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.097 1.087 2.580 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.223 -0.250 2.249 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.311 -0.213 3.777 1.00 0.00 H new ATOM 347 N ALA A 29 6.688 -1.846 5.381 1.00 0.00 N ATOM 348 CA ALA A 29 7.725 -2.117 6.366 1.00 0.00 C ATOM 349 C ALA A 29 8.545 -3.363 6.066 1.00 0.00 C ATOM 350 O ALA A 29 9.549 -3.601 6.740 1.00 0.00 O ATOM 351 CB ALA A 29 7.064 -2.254 7.732 1.00 0.00 C ATOM 0 H ALA A 29 5.758 -2.127 5.690 1.00 0.00 H new ATOM 0 HA ALA A 29 8.426 -1.283 6.340 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.825 -2.458 8.486 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.546 -1.328 7.980 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.347 -3.075 7.709 1.00 0.00 H new ATOM 357 N GLY A 30 8.133 -4.164 5.094 1.00 0.00 N ATOM 358 CA GLY A 30 8.895 -5.286 4.595 1.00 0.00 C ATOM 359 C GLY A 30 8.295 -5.608 3.251 1.00 0.00 C ATOM 360 O GLY A 30 7.468 -6.518 3.166 1.00 0.00 O ATOM 0 H GLY A 30 7.236 -4.044 4.623 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.952 -5.034 4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.827 -6.139 5.270 1.00 0.00 H new ATOM 364 N TYR A 31 8.642 -4.820 2.225 1.00 0.00 N ATOM 365 CA TYR A 31 7.908 -4.894 0.966 1.00 0.00 C ATOM 366 C TYR A 31 8.714 -5.429 -0.236 1.00 0.00 C ATOM 367 O TYR A 31 8.535 -4.959 -1.363 1.00 0.00 O ATOM 368 CB TYR A 31 7.420 -3.450 0.762 1.00 0.00 C ATOM 369 CG TYR A 31 8.261 -2.501 -0.068 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.661 -2.576 -0.092 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.612 -1.475 -0.766 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.378 -1.691 -0.908 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.320 -0.527 -1.520 1.00 0.00 C ATOM 374 CZ TYR A 31 9.724 -0.647 -1.604 1.00 0.00 C ATOM 375 OH TYR A 31 10.456 0.221 -2.354 1.00 0.00 O ATOM 0 H TYR A 31 9.405 -4.143 2.243 1.00 0.00 H new ATOM 0 HA TYR A 31 7.102 -5.626 1.022 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.431 -3.498 0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.295 -3.002 1.748 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.180 -3.307 0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.535 -1.412 -0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.447 -1.808 -1.007 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.803 0.276 -2.024 1.00 0.00 H new ATOM 0 HH TYR A 31 10.274 1.139 -2.063 1.00 0.00 H new ATOM 385 N PRO A 32 9.416 -6.571 -0.138 1.00 0.00 N ATOM 386 CA PRO A 32 10.198 -7.057 -1.260 1.00 0.00 C ATOM 387 C PRO A 32 9.309 -7.860 -2.229 1.00 0.00 C ATOM 388 O PRO A 32 9.797 -8.366 -3.243 1.00 0.00 O ATOM 389 CB PRO A 32 11.291 -7.933 -0.642 1.00 0.00 C ATOM 390 CG PRO A 32 10.618 -8.485 0.611 1.00 0.00 C ATOM 391 CD PRO A 32 9.748 -7.318 1.054 1.00 0.00 C ATOM 0 HA PRO A 32 10.628 -6.245 -1.846 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.601 -8.730 -1.318 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.183 -7.355 -0.400 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.026 -9.375 0.396 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.345 -8.763 1.374 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.846 -7.675 1.551 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.279 -6.690 1.769 1.00 0.00 H new ATOM 399 N ALA A 33 8.019 -8.047 -1.917 1.00 0.00 N ATOM 400 CA ALA A 33 7.021 -8.602 -2.824 1.00 0.00 C ATOM 401 C ALA A 33 6.048 -7.534 -3.331 1.00 0.00 C ATOM 402 O ALA A 33 5.267 -7.822 -4.235 1.00 0.00 O ATOM 403 CB ALA A 33 6.254 -9.724 -2.114 1.00 0.00 C ATOM 0 H ALA A 33 7.637 -7.808 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 33 7.542 -9.002 -3.694 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.508 -10.140 -2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.950 -10.508 -1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.758 -9.323 -1.230 1.00 0.00 H new ATOM 409 N GLY A 34 6.072 -6.322 -2.774 1.00 0.00 N ATOM 410 CA GLY A 34 5.014 -5.339 -2.944 1.00 0.00 C ATOM 411 C GLY A 34 4.899 -4.814 -4.365 1.00 0.00 C ATOM 412 O GLY A 34 3.792 -4.585 -4.841 1.00 0.00 O ATOM 0 H GLY A 34 6.839 -5.997 -2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.063 -5.785 -2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.194 -4.502 -2.269 1.00 0.00 H new ATOM 416 N CYS A 35 6.025 -4.646 -5.056 1.00 0.00 N ATOM 417 CA CYS A 35 6.042 -4.209 -6.448 1.00 0.00 C ATOM 418 C CYS A 35 5.413 -5.260 -7.362 1.00 0.00 C ATOM 419 O CYS A 35 4.871 -4.960 -8.426 1.00 0.00 O ATOM 420 CB CYS A 35 7.498 -4.006 -6.870 1.00 0.00 C ATOM 421 SG CYS A 35 8.353 -2.762 -5.864 1.00 0.00 S ATOM 0 H CYS A 35 6.952 -4.810 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 35 5.470 -3.285 -6.535 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.029 -4.955 -6.795 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.530 -3.705 -7.917 1.00 0.00 H new ATOM 426 N SER A 36 5.546 -6.523 -6.977 1.00 0.00 N ATOM 427 CA SER A 36 5.062 -7.679 -7.691 1.00 0.00 C ATOM 428 C SER A 36 3.591 -7.937 -7.323 1.00 0.00 C ATOM 429 O SER A 36 2.826 -8.339 -8.200 1.00 0.00 O ATOM 430 CB SER A 36 6.058 -8.787 -7.338 1.00 0.00 C ATOM 431 OG SER A 36 5.705 -10.088 -7.766 1.00 0.00 O ATOM 0 H SER A 36 6.022 -6.773 -6.110 1.00 0.00 H new ATOM 0 HA SER A 36 5.029 -7.578 -8.776 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.025 -8.532 -7.771 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.187 -8.803 -6.256 1.00 0.00 H new ATOM 0 HG SER A 36 6.402 -10.722 -7.495 1.00 0.00 H new ATOM 437 N ASN A 37 3.170 -7.629 -6.093 1.00 0.00 N ATOM 438 CA ASN A 37 1.833 -7.864 -5.551 1.00 0.00 C ATOM 439 C ASN A 37 0.885 -6.797 -6.084 1.00 0.00 C ATOM 440 O ASN A 37 0.813 -5.720 -5.501 1.00 0.00 O ATOM 441 CB ASN A 37 1.844 -7.778 -4.004 1.00 0.00 C ATOM 442 CG ASN A 37 1.742 -9.128 -3.334 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.694 -9.664 -2.773 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.546 -9.682 -3.348 1.00 0.00 N ATOM 0 H ASN A 37 3.788 -7.185 -5.414 1.00 0.00 H new ATOM 0 HA ASN A 37 1.508 -8.860 -5.853 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.762 -7.287 -3.680 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.014 -7.152 -3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.394 -10.578 -2.885 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.227 -9.215 -3.822 1.00 0.00 H new ATOM 451 N SER A 38 0.116 -7.080 -7.137 1.00 0.00 N ATOM 452 CA SER A 38 -0.771 -6.108 -7.789 1.00 0.00 C ATOM 453 C SER A 38 -1.732 -5.401 -6.807 1.00 0.00 C ATOM 454 O SER A 38 -2.144 -4.272 -7.071 1.00 0.00 O ATOM 455 CB SER A 38 -1.515 -6.816 -8.927 1.00 0.00 C ATOM 456 OG SER A 38 -2.116 -8.018 -8.482 1.00 0.00 O ATOM 0 H SER A 38 0.090 -8.004 -7.569 1.00 0.00 H new ATOM 0 HA SER A 38 -0.162 -5.302 -8.197 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.280 -6.153 -9.332 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.820 -7.033 -9.738 1.00 0.00 H new ATOM 0 HG SER A 38 -2.584 -8.446 -9.229 1.00 0.00 H new ATOM 462 N ASP A 39 -2.066 -6.029 -5.668 1.00 0.00 N ATOM 463 CA ASP A 39 -2.874 -5.442 -4.592 1.00 0.00 C ATOM 464 C ASP A 39 -2.209 -4.195 -4.020 1.00 0.00 C ATOM 465 O ASP A 39 -2.890 -3.208 -3.755 1.00 0.00 O ATOM 466 CB ASP A 39 -3.114 -6.494 -3.496 1.00 0.00 C ATOM 467 CG ASP A 39 -3.684 -5.973 -2.160 1.00 0.00 C ATOM 468 OD1 ASP A 39 -4.729 -5.285 -2.106 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.179 -6.450 -1.117 1.00 0.00 O ATOM 0 H ASP A 39 -1.772 -6.985 -5.467 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.836 -5.134 -5.003 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.797 -7.247 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.169 -6.997 -3.292 1.00 0.00 H new ATOM 474 N CYS A 40 -0.881 -4.197 -3.911 1.00 0.00 N ATOM 475 CA CYS A 40 -0.064 -3.129 -3.356 1.00 0.00 C ATOM 476 C CYS A 40 0.775 -2.413 -4.407 1.00 0.00 C ATOM 477 O CYS A 40 1.302 -1.349 -4.104 1.00 0.00 O ATOM 478 CB CYS A 40 0.792 -3.692 -2.219 1.00 0.00 C ATOM 479 SG CYS A 40 -0.179 -3.688 -0.687 1.00 0.00 S ATOM 0 H CYS A 40 -0.320 -4.989 -4.226 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.729 -2.363 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.114 -4.706 -2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.693 -3.092 -2.094 1.00 0.00 H new ATOM 484 N THR A 41 0.868 -2.927 -5.627 1.00 0.00 N ATOM 485 CA THR A 41 1.644 -2.341 -6.693 1.00 0.00 C ATOM 486 C THR A 41 1.265 -0.883 -6.923 1.00 0.00 C ATOM 487 O THR A 41 2.158 -0.048 -6.896 1.00 0.00 O ATOM 488 CB THR A 41 1.418 -3.185 -7.946 1.00 0.00 C ATOM 489 OG1 THR A 41 2.015 -4.446 -7.781 1.00 0.00 O ATOM 490 CG2 THR A 41 1.946 -2.620 -9.252 1.00 0.00 C ATOM 0 H THR A 41 0.390 -3.785 -5.901 1.00 0.00 H new ATOM 0 HA THR A 41 2.702 -2.339 -6.430 1.00 0.00 H new ATOM 0 HB THR A 41 0.332 -3.217 -8.037 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.960 -4.396 -8.036 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.723 -3.312 -10.064 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.470 -1.660 -9.452 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.025 -2.482 -9.179 1.00 0.00 H new ATOM 498 N ALA A 42 -0.010 -0.565 -7.175 1.00 0.00 N ATOM 499 CA ALA A 42 -0.428 0.787 -7.540 1.00 0.00 C ATOM 500 C ALA A 42 -0.248 1.753 -6.371 1.00 0.00 C ATOM 501 O ALA A 42 0.163 2.891 -6.588 1.00 0.00 O ATOM 502 CB ALA A 42 -1.891 0.777 -7.996 1.00 0.00 C ATOM 0 H ALA A 42 -0.776 -1.237 -7.131 1.00 0.00 H new ATOM 0 HA ALA A 42 0.202 1.129 -8.361 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.195 1.788 -8.266 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.998 0.123 -8.861 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.522 0.413 -7.185 1.00 0.00 H new ATOM 508 N PHE A 43 -0.516 1.297 -5.146 1.00 0.00 N ATOM 509 CA PHE A 43 -0.201 2.022 -3.924 1.00 0.00 C ATOM 510 C PHE A 43 1.290 2.344 -3.936 1.00 0.00 C ATOM 511 O PHE A 43 1.680 3.503 -3.984 1.00 0.00 O ATOM 512 CB PHE A 43 -0.650 1.185 -2.710 1.00 0.00 C ATOM 513 CG PHE A 43 -0.276 1.706 -1.334 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.007 1.437 -0.841 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.195 2.367 -0.497 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.409 1.897 0.418 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.809 2.780 0.791 1.00 0.00 C ATOM 518 CZ PHE A 43 0.501 2.577 1.241 1.00 0.00 C ATOM 0 H PHE A 43 -0.966 0.397 -4.978 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.737 2.969 -3.856 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.735 1.085 -2.751 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.234 0.183 -2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.698 0.865 -1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.200 2.558 -0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.421 1.728 0.756 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.529 3.258 1.438 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.808 2.940 2.211 1.00 0.00 H new ATOM 528 N LEU A 44 2.150 1.330 -3.944 1.00 0.00 N ATOM 529 CA LEU A 44 3.584 1.527 -3.824 1.00 0.00 C ATOM 530 C LEU A 44 4.213 2.261 -5.011 1.00 0.00 C ATOM 531 O LEU A 44 5.169 3.011 -4.826 1.00 0.00 O ATOM 532 CB LEU A 44 4.251 0.171 -3.626 1.00 0.00 C ATOM 533 CG LEU A 44 3.879 -0.571 -2.342 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.542 -1.946 -2.434 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.262 0.218 -1.084 1.00 0.00 C ATOM 0 H LEU A 44 1.870 0.353 -4.034 1.00 0.00 H new ATOM 0 HA LEU A 44 3.748 2.173 -2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.001 -0.464 -4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.332 0.313 -3.642 1.00 0.00 H new ATOM 0 HG LEU A 44 2.799 -0.688 -2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.309 -2.523 -1.539 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.168 -2.472 -3.312 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.622 -1.824 -2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.978 -0.350 -0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.338 0.389 -1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.742 1.176 -1.083 1.00 0.00 H new ATOM 547 N SER A 45 3.665 2.112 -6.210 1.00 0.00 N ATOM 548 CA SER A 45 3.954 2.918 -7.378 1.00 0.00 C ATOM 549 C SER A 45 3.832 4.410 -7.022 1.00 0.00 C ATOM 550 O SER A 45 4.695 5.199 -7.399 1.00 0.00 O ATOM 551 CB SER A 45 2.987 2.463 -8.487 1.00 0.00 C ATOM 552 OG SER A 45 3.495 1.390 -9.268 1.00 0.00 O ATOM 0 H SER A 45 2.972 1.387 -6.398 1.00 0.00 H new ATOM 0 HA SER A 45 4.975 2.786 -7.736 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.043 2.159 -8.035 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.770 3.308 -9.140 1.00 0.00 H new ATOM 0 HG SER A 45 3.306 0.540 -8.818 1.00 0.00 H new ATOM 558 N GLN A 46 2.828 4.795 -6.233 1.00 0.00 N ATOM 559 CA GLN A 46 2.625 6.165 -5.784 1.00 0.00 C ATOM 560 C GLN A 46 3.425 6.526 -4.532 1.00 0.00 C ATOM 561 O GLN A 46 3.790 7.690 -4.384 1.00 0.00 O ATOM 562 CB GLN A 46 1.138 6.381 -5.492 1.00 0.00 C ATOM 563 CG GLN A 46 0.323 6.326 -6.786 1.00 0.00 C ATOM 564 CD GLN A 46 -1.134 6.712 -6.602 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.528 7.270 -5.583 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.963 6.427 -7.590 1.00 0.00 N ATOM 0 H GLN A 46 2.122 4.147 -5.884 1.00 0.00 H new ATOM 0 HA GLN A 46 2.979 6.811 -6.587 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.783 5.618 -4.799 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.994 7.346 -5.005 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.777 6.992 -7.520 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.374 5.317 -7.196 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.616 5.963 -8.429 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.950 6.671 -7.514 1.00 0.00 H new ATOM 575 N CYS A 47 3.627 5.599 -3.590 1.00 0.00 N ATOM 576 CA CYS A 47 4.273 5.921 -2.309 1.00 0.00 C ATOM 577 C CYS A 47 5.801 5.837 -2.356 1.00 0.00 C ATOM 578 O CYS A 47 6.446 6.521 -1.563 1.00 0.00 O ATOM 579 CB CYS A 47 3.766 5.050 -1.144 1.00 0.00 C ATOM 580 SG CYS A 47 2.009 4.610 -1.184 1.00 0.00 S ATOM 0 H CYS A 47 3.354 4.621 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 47 3.989 6.958 -2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.350 4.130 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.967 5.575 -0.210 1.00 0.00 H new ATOM 585 N TYR A 48 6.351 4.983 -3.226 1.00 0.00 N ATOM 586 CA TYR A 48 7.772 4.649 -3.356 1.00 0.00 C ATOM 587 C TYR A 48 8.324 4.936 -4.754 1.00 0.00 C ATOM 588 O TYR A 48 9.542 4.954 -4.924 1.00 0.00 O ATOM 589 CB TYR A 48 8.008 3.172 -3.052 1.00 0.00 C ATOM 590 CG TYR A 48 8.215 2.866 -1.590 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.499 2.943 -1.017 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.138 2.374 -0.842 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.719 2.448 0.280 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.369 1.795 0.413 1.00 0.00 C ATOM 595 CZ TYR A 48 8.662 1.825 0.982 1.00 0.00 C ATOM 596 OH TYR A 48 8.899 1.267 2.205 1.00 0.00 O ATOM 0 H TYR A 48 5.779 4.475 -3.900 1.00 0.00 H new ATOM 0 HA TYR A 48 8.293 5.282 -2.638 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.156 2.598 -3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.881 2.833 -3.610 1.00 0.00 H new ATOM 0 HD1 TYR A 48 10.314 3.382 -1.574 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.133 2.441 -1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.692 2.543 0.739 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.557 1.325 0.947 1.00 0.00 H new ATOM 0 HH TYR A 48 8.360 0.455 2.304 1.00 0.00 H new ATOM 606 N GLY A 49 7.475 5.082 -5.775 1.00 0.00 N ATOM 607 CA GLY A 49 7.900 5.178 -7.170 1.00 0.00 C ATOM 608 C GLY A 49 8.173 3.813 -7.807 1.00 0.00 C ATOM 609 O GLY A 49 8.668 3.752 -8.933 1.00 0.00 O ATOM 0 H GLY A 49 6.464 5.137 -5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.130 5.693 -7.744 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.802 5.787 -7.228 1.00 0.00 H new ATOM 613 N GLY A 50 7.857 2.719 -7.105 1.00 0.00 N ATOM 614 CA GLY A 50 8.104 1.362 -7.559 1.00 0.00 C ATOM 615 C GLY A 50 9.570 0.990 -7.386 1.00 0.00 C ATOM 616 O GLY A 50 10.427 1.534 -8.079 1.00 0.00 O ATOM 0 H GLY A 50 7.414 2.762 -6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.480 0.667 -6.998 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.822 1.268 -8.608 1.00 0.00 H new ATOM 620 N CYS A 51 9.834 0.086 -6.435 1.00 0.00 N ATOM 621 CA CYS A 51 11.150 -0.331 -5.965 1.00 0.00 C ATOM 622 C CYS A 51 12.193 -0.368 -7.067 1.00 0.00 C ATOM 623 O CYS A 51 11.996 -1.064 -8.093 1.00 0.00 O ATOM 624 CB CYS A 51 11.092 -1.671 -5.212 1.00 0.00 C ATOM 625 SG CYS A 51 10.351 -3.087 -6.064 1.00 0.00 S ATOM 626 OXT CYS A 51 13.288 0.182 -6.817 1.00 0.00 O ATOM 0 H CYS A 51 9.083 -0.401 -5.946 1.00 0.00 H new ATOM 0 HA CYS A 51 11.469 0.437 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 51 12.110 -1.943 -4.933 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.540 -1.511 -4.286 1.00 0.00 H new