USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 173 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 32:sc= -0.63 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0429 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 167:sc= 0 (180deg=-0.286) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 3 -8.599 -11.472 -2.497 1.00 4.04 N ATOM 40 CA ALA A 3 -7.707 -10.380 -2.124 1.00 3.43 C ATOM 41 C ALA A 3 -8.491 -9.105 -1.828 1.00 3.08 C ATOM 42 O ALA A 3 -8.845 -8.356 -2.737 1.00 3.14 O ATOM 43 CB ALA A 3 -6.690 -10.130 -3.228 1.00 3.37 C ATOM 0 HA ALA A 3 -7.179 -10.670 -1.215 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -6.030 -9.313 -2.937 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -6.100 -11.032 -3.390 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -7.210 -9.866 -4.149 1.00 3.37 H new ATOM 49 N TRP A 4 -8.760 -8.867 -0.550 1.00 3.05 N ATOM 50 CA TRP A 4 -9.506 -7.684 -0.131 1.00 2.95 C ATOM 51 C TRP A 4 -8.746 -6.397 -0.457 1.00 2.18 C ATOM 52 O TRP A 4 -9.321 -5.307 -0.435 1.00 2.12 O ATOM 53 CB TRP A 4 -9.797 -7.750 1.369 1.00 3.69 C ATOM 54 CG TRP A 4 -11.256 -7.678 1.695 1.00 4.16 C ATOM 55 CD1 TRP A 4 -12.131 -8.720 1.750 1.00 4.88 C ATOM 56 CD2 TRP A 4 -12.009 -6.501 2.014 1.00 4.39 C ATOM 57 NE1 TRP A 4 -13.385 -8.267 2.083 1.00 5.49 N ATOM 58 CE2 TRP A 4 -13.336 -6.908 2.250 1.00 5.30 C ATOM 59 CE3 TRP A 4 -11.692 -5.144 2.123 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -14.343 -6.008 2.588 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -12.692 -4.251 2.459 1.00 5.05 C ATOM 62 CH2 TRP A 4 -14.003 -4.686 2.689 1.00 5.96 C ATOM 0 H TRP A 4 -8.473 -9.477 0.215 1.00 3.05 H new ATOM 0 HA TRP A 4 -10.446 -7.670 -0.683 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -9.388 -8.677 1.771 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -9.280 -6.931 1.868 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -11.877 -9.752 1.560 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -14.217 -8.848 2.189 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -10.684 -4.799 1.948 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -15.355 -6.341 2.764 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -12.458 -3.200 2.546 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -14.762 -3.963 2.952 1.00 5.96 H new ATOM 73 N CYS A 5 -7.455 -6.521 -0.756 1.00 1.69 N ATOM 74 CA CYS A 5 -6.632 -5.361 -1.079 1.00 1.14 C ATOM 75 C CYS A 5 -7.261 -4.533 -2.197 1.00 0.86 C ATOM 76 O CYS A 5 -7.848 -3.477 -1.950 1.00 0.68 O ATOM 77 CB CYS A 5 -5.227 -5.805 -1.490 1.00 1.09 C ATOM 78 SG CYS A 5 -4.292 -6.638 -0.167 1.00 1.14 S ATOM 0 H CYS A 5 -6.958 -7.411 -0.781 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.566 -4.739 -0.186 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -5.306 -6.478 -2.344 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.665 -4.932 -1.823 1.00 1.09 H new ATOM 83 N TRP A 6 -7.132 -5.015 -3.432 1.00 0.95 N ATOM 84 CA TRP A 6 -7.684 -4.315 -4.586 1.00 0.86 C ATOM 85 C TRP A 6 -9.113 -3.851 -4.323 1.00 0.57 C ATOM 86 O TRP A 6 -9.475 -2.721 -4.642 1.00 0.56 O ATOM 87 CB TRP A 6 -7.655 -5.207 -5.818 1.00 1.11 C ATOM 88 CG TRP A 6 -8.472 -6.438 -5.656 1.00 1.53 C ATOM 89 CD1 TRP A 6 -8.024 -7.660 -5.282 1.00 2.18 C ATOM 90 CD2 TRP A 6 -9.880 -6.560 -5.851 1.00 2.18 C ATOM 91 NE1 TRP A 6 -9.068 -8.555 -5.242 1.00 3.07 N ATOM 92 CE2 TRP A 6 -10.223 -7.898 -5.586 1.00 3.13 C ATOM 93 CE3 TRP A 6 -10.883 -5.665 -6.225 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -11.532 -8.363 -5.685 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -12.182 -6.125 -6.324 1.00 3.40 C ATOM 96 CH2 TRP A 6 -12.497 -7.464 -6.055 1.00 4.20 C ATOM 0 H TRP A 6 -6.651 -5.886 -3.657 1.00 0.95 H new ATOM 0 HA TRP A 6 -7.063 -3.437 -4.763 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -8.020 -4.644 -6.677 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.624 -5.486 -6.035 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -6.997 -7.897 -5.049 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -8.996 -9.543 -4.997 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -10.648 -4.632 -6.433 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -11.777 -9.394 -5.478 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -12.967 -5.442 -6.613 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -13.522 -7.794 -6.141 1.00 4.20 H new ATOM 107 N TYR A 7 -9.922 -4.732 -3.737 1.00 0.53 N ATOM 108 CA TYR A 7 -11.314 -4.412 -3.428 1.00 0.52 C ATOM 109 C TYR A 7 -11.428 -3.035 -2.778 1.00 0.46 C ATOM 110 O TYR A 7 -12.226 -2.200 -3.203 1.00 0.63 O ATOM 111 CB TYR A 7 -11.910 -5.473 -2.502 1.00 0.77 C ATOM 112 CG TYR A 7 -13.394 -5.307 -2.269 1.00 1.25 C ATOM 113 CD1 TYR A 7 -14.232 -4.871 -3.287 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.957 -5.586 -1.029 1.00 1.59 C ATOM 115 CE1 TYR A 7 -15.589 -4.717 -3.078 1.00 2.81 C ATOM 116 CE2 TYR A 7 -15.313 -5.435 -0.812 1.00 2.18 C ATOM 117 CZ TYR A 7 -16.124 -5.001 -1.839 1.00 2.65 C ATOM 118 OH TYR A 7 -17.475 -4.849 -1.626 1.00 3.39 O ATOM 0 H TYR A 7 -9.637 -5.673 -3.467 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.872 -4.399 -4.364 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.725 -6.460 -2.927 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.394 -5.438 -1.543 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.816 -4.649 -4.258 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.324 -5.926 -0.223 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -16.227 -4.376 -3.880 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -15.736 -5.656 0.157 1.00 2.18 H new ATOM 0 HH TYR A 7 -17.690 -5.092 -0.701 1.00 3.39 H new ATOM 128 N THR A 8 -10.618 -2.808 -1.750 1.00 0.49 N ATOM 129 CA THR A 8 -10.617 -1.534 -1.043 1.00 0.58 C ATOM 130 C THR A 8 -10.305 -0.391 -2.005 1.00 0.50 C ATOM 131 O THR A 8 -10.850 0.706 -1.878 1.00 0.71 O ATOM 132 CB THR A 8 -9.588 -1.567 0.096 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.031 -2.411 1.144 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.298 -0.207 0.700 1.00 0.82 C ATOM 0 H THR A 8 -9.953 -3.491 -1.388 1.00 0.49 H new ATOM 0 HA THR A 8 -11.607 -1.367 -0.619 1.00 0.58 H new ATOM 0 HB THR A 8 -8.672 -1.940 -0.362 1.00 0.75 H new ATOM 0 HG1 THR A 8 -10.559 -3.147 0.770 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.562 -0.312 1.497 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.906 0.457 -0.070 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.217 0.214 1.108 1.00 0.82 H new ATOM 142 N LEU A 9 -9.418 -0.654 -2.959 1.00 0.36 N ATOM 143 CA LEU A 9 -9.025 0.357 -3.935 1.00 0.51 C ATOM 144 C LEU A 9 -10.098 0.550 -5.005 1.00 0.64 C ATOM 145 O LEU A 9 -10.447 1.678 -5.350 1.00 0.85 O ATOM 146 CB LEU A 9 -7.698 -0.033 -4.590 1.00 0.70 C ATOM 147 CG LEU A 9 -6.467 0.115 -3.694 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.732 -0.485 -2.322 1.00 1.80 C ATOM 149 CD2 LEU A 9 -5.257 -0.541 -4.340 1.00 2.06 C ATOM 0 H LEU A 9 -8.958 -1.557 -3.077 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.905 1.302 -3.406 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.765 -1.069 -4.922 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.556 0.579 -5.481 1.00 0.70 H new ATOM 0 HG LEU A 9 -6.256 1.177 -3.569 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.846 -0.371 -1.698 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -7.573 0.029 -1.856 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -6.968 -1.544 -2.427 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -4.390 -0.426 -3.689 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -5.457 -1.601 -4.494 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -5.055 -0.066 -5.300 1.00 2.06 H new ATOM 161 N ALA A 10 -10.615 -0.554 -5.532 1.00 0.62 N ATOM 162 CA ALA A 10 -11.643 -0.504 -6.566 1.00 0.86 C ATOM 163 C ALA A 10 -12.751 0.482 -6.205 1.00 1.01 C ATOM 164 O ALA A 10 -13.032 1.416 -6.954 1.00 1.28 O ATOM 165 CB ALA A 10 -12.224 -1.890 -6.798 1.00 0.88 C ATOM 0 H ALA A 10 -10.338 -1.497 -5.260 1.00 0.62 H new ATOM 0 HA ALA A 10 -11.175 -0.156 -7.487 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.990 -1.839 -7.572 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.432 -2.568 -7.116 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.667 -2.258 -5.873 1.00 0.88 H new ATOM 171 N MET A 11 -13.376 0.268 -5.051 1.00 0.97 N ATOM 172 CA MET A 11 -14.451 1.140 -4.592 1.00 1.25 C ATOM 173 C MET A 11 -13.905 2.451 -4.024 1.00 1.40 C ATOM 174 O MET A 11 -14.654 3.408 -3.826 1.00 1.84 O ATOM 175 CB MET A 11 -15.295 0.428 -3.533 1.00 1.39 C ATOM 176 CG MET A 11 -16.607 -0.123 -4.071 1.00 2.07 C ATOM 177 SD MET A 11 -17.753 -0.606 -2.765 1.00 2.63 S ATOM 178 CE MET A 11 -19.308 -0.569 -3.652 1.00 3.15 C ATOM 0 H MET A 11 -13.157 -0.501 -4.418 1.00 0.97 H new ATOM 0 HA MET A 11 -15.075 1.377 -5.454 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.714 -0.390 -3.107 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.508 1.124 -2.722 1.00 1.39 H new ATOM 0 HG2 MET A 11 -17.080 0.629 -4.702 1.00 2.07 H new ATOM 0 HG3 MET A 11 -16.401 -0.986 -4.704 1.00 2.07 H new ATOM 0 HE1 MET A 11 -20.118 -0.846 -2.977 1.00 3.15 H new ATOM 0 HE2 MET A 11 -19.483 0.436 -4.037 1.00 3.15 H new ATOM 0 HE3 MET A 11 -19.270 -1.274 -4.482 1.00 3.15 H new ATOM 188 N CYS A 12 -12.599 2.491 -3.761 1.00 1.19 N ATOM 189 CA CYS A 12 -11.964 3.687 -3.213 1.00 1.37 C ATOM 190 C CYS A 12 -12.366 4.932 -3.996 1.00 1.77 C ATOM 191 O CYS A 12 -12.667 4.863 -5.188 1.00 2.20 O ATOM 192 CB CYS A 12 -10.442 3.535 -3.229 1.00 1.23 C ATOM 193 SG CYS A 12 -9.552 4.866 -2.359 1.00 1.13 S ATOM 0 H CYS A 12 -11.962 1.710 -3.919 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.304 3.803 -2.184 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.178 2.580 -2.776 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -10.102 3.501 -4.264 1.00 1.23 H new ATOM 198 N GLY A 13 -12.357 6.074 -3.315 1.00 2.22 N ATOM 199 CA GLY A 13 -12.712 7.327 -3.953 1.00 2.68 C ATOM 200 C GLY A 13 -11.615 8.362 -3.809 1.00 2.90 C ATOM 201 O GLY A 13 -11.742 9.309 -3.034 1.00 3.39 O ATOM 0 H GLY A 13 -12.109 6.153 -2.329 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -12.911 7.153 -5.010 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -13.633 7.710 -3.514 1.00 2.68 H new ATOM 205 N ALA A 14 -10.528 8.171 -4.552 1.00 2.98 N ATOM 206 CA ALA A 14 -9.389 9.083 -4.503 1.00 3.53 C ATOM 207 C ALA A 14 -8.581 8.861 -3.229 1.00 3.27 C ATOM 208 O ALA A 14 -8.574 9.701 -2.331 1.00 3.62 O ATOM 209 CB ALA A 14 -9.851 10.531 -4.594 1.00 4.39 C ATOM 0 H ALA A 14 -10.412 7.390 -5.197 1.00 2.98 H new ATOM 0 HA ALA A 14 -8.749 8.874 -5.360 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -8.985 11.192 -4.555 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -10.384 10.685 -5.533 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -10.515 10.754 -3.759 1.00 4.39 H new ATOM 215 N GLY A 15 -7.909 7.715 -3.159 1.00 3.16 N ATOM 216 CA GLY A 15 -7.110 7.385 -1.991 1.00 3.15 C ATOM 217 C GLY A 15 -6.257 8.541 -1.505 1.00 2.57 C ATOM 218 O GLY A 15 -5.446 9.083 -2.256 1.00 2.77 O ATOM 0 H GLY A 15 -7.904 7.007 -3.893 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -7.771 7.066 -1.185 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -6.464 6.540 -2.228 1.00 3.15 H new ATOM 222 N TYR A 16 -6.442 8.915 -0.244 1.00 2.43 N ATOM 223 CA TYR A 16 -5.686 10.009 0.354 1.00 2.32 C ATOM 224 C TYR A 16 -6.229 10.351 1.736 1.00 1.87 C ATOM 225 O TYR A 16 -7.080 11.229 1.881 1.00 2.48 O ATOM 226 CB TYR A 16 -5.733 11.248 -0.538 1.00 3.19 C ATOM 227 CG TYR A 16 -4.370 11.825 -0.844 1.00 4.03 C ATOM 228 CD1 TYR A 16 -3.450 12.054 0.172 1.00 4.58 C ATOM 229 CD2 TYR A 16 -4.001 12.141 -2.146 1.00 4.63 C ATOM 230 CE1 TYR A 16 -2.201 12.581 -0.101 1.00 5.66 C ATOM 231 CE2 TYR A 16 -2.754 12.668 -2.427 1.00 5.66 C ATOM 232 CZ TYR A 16 -1.859 12.886 -1.401 1.00 6.16 C ATOM 233 OH TYR A 16 -0.617 13.410 -1.676 1.00 7.33 O ATOM 0 H TYR A 16 -7.112 8.474 0.386 1.00 2.43 H new ATOM 0 HA TYR A 16 -4.651 9.683 0.454 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -6.229 10.993 -1.474 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -6.341 12.012 -0.053 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -3.715 11.816 1.192 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -4.700 11.972 -2.952 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -1.497 12.753 0.700 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -2.482 12.908 -3.444 1.00 5.66 H new ATOM 0 HH TYR A 16 -0.535 13.568 -2.640 1.00 7.33 H new ATOM 243 N ASP A 17 -5.733 9.651 2.749 1.00 1.46 N ATOM 244 CA ASP A 17 -6.164 9.875 4.124 1.00 1.20 C ATOM 245 C ASP A 17 -7.687 9.905 4.223 1.00 1.19 C ATOM 246 O ASP A 17 -8.262 10.813 4.823 1.00 1.55 O ATOM 247 CB ASP A 17 -5.583 11.185 4.656 1.00 1.67 C ATOM 248 CG ASP A 17 -4.120 11.357 4.294 1.00 2.26 C ATOM 249 OD1 ASP A 17 -3.393 10.342 4.267 1.00 2.92 O ATOM 250 OD2 ASP A 17 -3.703 12.505 4.035 1.00 2.70 O ATOM 0 H ASP A 17 -5.029 8.920 2.644 1.00 1.46 H new ATOM 0 HA ASP A 17 -5.795 9.048 4.730 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -6.155 12.022 4.255 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -5.692 11.214 5.740 1.00 1.67 H new ATOM 255 N SER A 18 -8.336 8.908 3.629 1.00 1.48 N ATOM 256 CA SER A 18 -9.791 8.824 3.650 1.00 2.08 C ATOM 257 C SER A 18 -10.267 7.853 4.726 1.00 1.51 C ATOM 258 O SER A 18 -10.854 8.262 5.727 1.00 1.78 O ATOM 259 CB SER A 18 -10.321 8.389 2.282 1.00 2.99 C ATOM 260 OG SER A 18 -11.694 8.757 2.145 1.00 3.78 O ATOM 0 H SER A 18 -7.877 8.148 3.128 1.00 1.48 H new ATOM 0 HA SER A 18 -10.181 9.815 3.883 1.00 2.08 H new ATOM 0 HB2 SER A 18 -9.732 8.853 1.491 1.00 2.99 H new ATOM 0 HB3 SER A 18 -10.213 7.310 2.168 1.00 2.99 H new ATOM 0 HG SER A 18 -12.022 8.475 1.266 1.00 3.78 H new ATOM 265 N GLY A 19 -10.012 6.566 4.513 1.00 0.91 N ATOM 266 CA GLY A 19 -10.424 5.563 5.478 1.00 0.58 C ATOM 267 C GLY A 19 -9.783 4.210 5.233 1.00 0.47 C ATOM 268 O GLY A 19 -8.725 3.908 5.786 1.00 0.76 O ATOM 0 H GLY A 19 -9.529 6.200 3.692 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -10.168 5.904 6.481 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.508 5.457 5.444 1.00 0.58 H new ATOM 272 N THR A 20 -10.429 3.389 4.410 1.00 0.54 N ATOM 273 CA THR A 20 -9.923 2.059 4.099 1.00 0.59 C ATOM 274 C THR A 20 -8.746 2.128 3.130 1.00 0.47 C ATOM 275 O THR A 20 -7.775 1.386 3.265 1.00 0.57 O ATOM 276 CB THR A 20 -11.037 1.201 3.502 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.309 1.686 3.895 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.957 -0.255 3.905 1.00 1.11 C ATOM 0 H THR A 20 -11.306 3.624 3.946 1.00 0.54 H new ATOM 0 HA THR A 20 -9.574 1.606 5.027 1.00 0.59 H new ATOM 0 HB THR A 20 -10.903 1.269 2.422 1.00 0.90 H new ATOM 0 HG1 THR A 20 -13.009 1.125 3.501 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.778 -0.805 3.446 1.00 1.11 H new ATOM 0 HG22 THR A 20 -10.008 -0.673 3.571 1.00 1.11 H new ATOM 0 HG23 THR A 20 -11.028 -0.337 4.990 1.00 1.11 H new ATOM 286 N CYS A 21 -8.844 3.017 2.149 1.00 0.52 N ATOM 287 CA CYS A 21 -7.790 3.174 1.154 1.00 0.61 C ATOM 288 C CYS A 21 -6.423 3.343 1.813 1.00 0.48 C ATOM 289 O CYS A 21 -5.572 2.458 1.733 1.00 0.66 O ATOM 290 CB CYS A 21 -8.088 4.375 0.255 1.00 0.85 C ATOM 291 SG CYS A 21 -9.790 4.411 -0.395 1.00 1.24 S ATOM 0 H CYS A 21 -9.642 3.640 2.021 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.764 2.268 0.549 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -7.905 5.291 0.817 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.390 4.371 -0.582 1.00 0.85 H new ATOM 296 N ASP A 22 -6.216 4.486 2.456 1.00 0.34 N ATOM 297 CA ASP A 22 -4.949 4.778 3.119 1.00 0.44 C ATOM 298 C ASP A 22 -4.522 3.639 4.043 1.00 0.43 C ATOM 299 O ASP A 22 -3.329 3.409 4.243 1.00 0.67 O ATOM 300 CB ASP A 22 -5.054 6.079 3.917 1.00 0.61 C ATOM 301 CG ASP A 22 -3.705 6.743 4.118 1.00 1.06 C ATOM 302 OD1 ASP A 22 -2.760 6.050 4.550 1.00 1.39 O ATOM 303 OD2 ASP A 22 -3.593 7.956 3.842 1.00 1.67 O ATOM 0 H ASP A 22 -6.911 5.228 2.533 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.191 4.888 2.344 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -5.721 6.767 3.399 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.502 5.871 4.889 1.00 0.61 H new ATOM 308 N TYR A 23 -5.494 2.935 4.612 1.00 0.36 N ATOM 309 CA TYR A 23 -5.204 1.832 5.520 1.00 0.52 C ATOM 310 C TYR A 23 -4.892 0.549 4.756 1.00 0.51 C ATOM 311 O TYR A 23 -3.740 0.122 4.687 1.00 0.64 O ATOM 312 CB TYR A 23 -6.383 1.603 6.466 1.00 0.74 C ATOM 313 CG TYR A 23 -5.977 1.485 7.918 1.00 1.01 C ATOM 314 CD1 TYR A 23 -5.224 2.479 8.531 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.346 0.381 8.676 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.849 2.376 9.856 1.00 1.68 C ATOM 317 CE2 TYR A 23 -5.976 0.271 10.002 1.00 1.64 C ATOM 318 CZ TYR A 23 -5.227 1.270 10.587 1.00 1.66 C ATOM 319 OH TYR A 23 -4.857 1.165 11.908 1.00 2.01 O ATOM 0 H TYR A 23 -6.488 3.108 4.461 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.322 2.102 6.101 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -7.089 2.427 6.360 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.906 0.694 6.168 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -4.927 3.347 7.961 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -6.932 -0.404 8.221 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -4.263 3.157 10.317 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.272 -0.593 10.578 1.00 1.64 H new ATOM 0 HH TYR A 23 -5.204 0.327 12.279 1.00 2.01 H new ATOM 329 N MET A 24 -5.925 -0.062 4.185 1.00 0.59 N ATOM 330 CA MET A 24 -5.766 -1.295 3.428 1.00 0.77 C ATOM 331 C MET A 24 -4.614 -1.185 2.432 1.00 0.65 C ATOM 332 O MET A 24 -3.747 -2.057 2.371 1.00 0.72 O ATOM 333 CB MET A 24 -7.065 -1.621 2.692 1.00 1.07 C ATOM 334 CG MET A 24 -7.753 -2.877 3.199 1.00 1.89 C ATOM 335 SD MET A 24 -7.195 -4.371 2.358 1.00 2.84 S ATOM 336 CE MET A 24 -5.877 -4.899 3.450 1.00 3.89 C ATOM 0 H MET A 24 -6.885 0.280 4.234 1.00 0.59 H new ATOM 0 HA MET A 24 -5.533 -2.098 4.127 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.749 -0.778 2.789 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.851 -1.738 1.630 1.00 1.07 H new ATOM 0 HG2 MET A 24 -7.570 -2.979 4.269 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.830 -2.773 3.068 1.00 1.89 H new ATOM 0 HE1 MET A 24 -5.586 -5.920 3.202 1.00 3.89 H new ATOM 0 HE2 MET A 24 -5.019 -4.238 3.331 1.00 3.89 H new ATOM 0 HE3 MET A 24 -6.223 -4.862 4.483 1.00 3.89 H new ATOM 346 N TYR A 25 -4.611 -0.105 1.659 1.00 0.67 N ATOM 347 CA TYR A 25 -3.565 0.124 0.669 1.00 0.82 C ATOM 348 C TYR A 25 -2.185 -0.011 1.300 1.00 0.67 C ATOM 349 O TYR A 25 -1.447 -0.954 1.017 1.00 0.70 O ATOM 350 CB TYR A 25 -3.717 1.516 0.057 1.00 1.04 C ATOM 351 CG TYR A 25 -2.792 1.773 -1.111 1.00 1.51 C ATOM 352 CD1 TYR A 25 -3.025 1.183 -2.347 1.00 1.93 C ATOM 353 CD2 TYR A 25 -1.685 2.602 -0.978 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.181 1.413 -3.417 1.00 2.36 C ATOM 355 CE2 TYR A 25 -0.837 2.838 -2.043 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.090 2.250 -3.258 1.00 2.49 C ATOM 357 OH TYR A 25 -0.247 2.471 -4.323 1.00 3.00 O ATOM 0 H TYR A 25 -5.321 0.626 1.699 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.666 -0.628 -0.114 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.748 1.648 -0.272 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.531 2.264 0.828 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.879 0.534 -2.474 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -1.484 3.070 -0.026 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -2.371 0.943 -4.371 1.00 2.36 H new ATOM 0 HE2 TYR A 25 0.021 3.482 -1.920 1.00 2.36 H new ATOM 0 HH TYR A 25 0.470 3.082 -4.052 1.00 3.00 H new ATOM 367 N SER A 26 -1.847 0.946 2.156 1.00 0.66 N ATOM 368 CA SER A 26 -0.555 0.952 2.836 1.00 0.76 C ATOM 369 C SER A 26 -0.235 -0.420 3.424 1.00 0.64 C ATOM 370 O SER A 26 0.825 -0.987 3.159 1.00 0.98 O ATOM 371 CB SER A 26 -0.547 2.008 3.943 1.00 0.92 C ATOM 372 OG SER A 26 -0.076 3.253 3.456 1.00 1.33 O ATOM 0 H SER A 26 -2.452 1.731 2.397 1.00 0.66 H new ATOM 0 HA SER A 26 0.212 1.195 2.100 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.554 2.128 4.343 1.00 0.92 H new ATOM 0 HB3 SER A 26 0.085 1.673 4.765 1.00 0.92 H new ATOM 0 HG SER A 26 -0.082 3.912 4.182 1.00 1.33 H new ATOM 378 N HIS A 27 -1.158 -0.948 4.222 1.00 0.38 N ATOM 379 CA HIS A 27 -0.973 -2.253 4.844 1.00 0.53 C ATOM 380 C HIS A 27 -0.593 -3.301 3.803 1.00 0.44 C ATOM 381 O HIS A 27 0.474 -3.909 3.879 1.00 0.56 O ATOM 382 CB HIS A 27 -2.248 -2.679 5.571 1.00 0.80 C ATOM 383 CG HIS A 27 -2.235 -2.367 7.035 1.00 1.28 C ATOM 384 ND1 HIS A 27 -2.341 -3.334 8.013 1.00 1.97 N ATOM 385 CD2 HIS A 27 -2.124 -1.185 7.688 1.00 1.90 C ATOM 386 CE1 HIS A 27 -2.298 -2.762 9.202 1.00 2.28 C ATOM 387 NE2 HIS A 27 -2.167 -1.459 9.033 1.00 2.22 N ATOM 0 H HIS A 27 -2.041 -0.492 4.453 1.00 0.38 H new ATOM 0 HA HIS A 27 -0.161 -2.173 5.567 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -3.102 -2.183 5.110 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -2.391 -3.751 5.438 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -2.021 -0.210 7.235 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -2.360 -3.273 10.152 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -2.107 -0.768 9.781 1.00 2.22 H new ATOM 396 N CYS A 28 -1.474 -3.503 2.828 1.00 0.44 N ATOM 397 CA CYS A 28 -1.232 -4.475 1.768 1.00 0.55 C ATOM 398 C CYS A 28 0.083 -4.180 1.052 1.00 0.55 C ATOM 399 O CYS A 28 0.873 -5.085 0.786 1.00 0.81 O ATOM 400 CB CYS A 28 -2.389 -4.465 0.767 1.00 0.70 C ATOM 401 SG CYS A 28 -2.410 -5.897 -0.361 1.00 0.99 S ATOM 0 H CYS A 28 -2.362 -3.007 2.750 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.163 -5.464 2.221 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.330 -4.435 1.316 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.336 -3.551 0.176 1.00 0.70 H new ATOM 406 N PHE A 29 0.311 -2.907 0.746 1.00 0.57 N ATOM 407 CA PHE A 29 1.531 -2.490 0.064 1.00 0.80 C ATOM 408 C PHE A 29 2.374 -1.598 0.965 1.00 1.35 C ATOM 409 O PHE A 29 2.298 -0.371 0.889 1.00 2.07 O ATOM 410 CB PHE A 29 1.195 -1.747 -1.227 1.00 1.15 C ATOM 411 CG PHE A 29 0.220 -2.475 -2.109 1.00 1.54 C ATOM 412 CD1 PHE A 29 0.294 -3.850 -2.258 1.00 1.95 C ATOM 413 CD2 PHE A 29 -0.767 -1.782 -2.791 1.00 2.07 C ATOM 414 CE1 PHE A 29 -0.599 -4.522 -3.070 1.00 2.52 C ATOM 415 CE2 PHE A 29 -1.663 -2.448 -3.605 1.00 2.69 C ATOM 416 CZ PHE A 29 -1.579 -3.820 -3.744 1.00 2.80 C ATOM 0 H PHE A 29 -0.333 -2.146 0.960 1.00 0.57 H new ATOM 0 HA PHE A 29 2.103 -3.385 -0.179 1.00 0.80 H new ATOM 0 HB2 PHE A 29 0.784 -0.769 -0.976 1.00 1.15 H new ATOM 0 HB3 PHE A 29 2.115 -1.572 -1.785 1.00 1.15 H new ATOM 0 HD1 PHE A 29 1.059 -4.403 -1.733 1.00 1.95 H new ATOM 0 HD2 PHE A 29 -0.837 -0.709 -2.685 1.00 2.07 H new ATOM 0 HE1 PHE A 29 -0.531 -5.594 -3.178 1.00 2.52 H new ATOM 0 HE2 PHE A 29 -2.428 -1.897 -4.132 1.00 2.69 H new ATOM 0 HZ PHE A 29 -2.279 -4.343 -4.379 1.00 2.80 H new