USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=10 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 123:sc= 1.45 USER MOD Single : A 11 MET CE :methyl 133:sc= -0.105 (180deg=-0.554) 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= 0.0413 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -171:sc= -0.211 (180deg=-0.3) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 102:sc= 0.268 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 3 -7.391 -11.635 -1.546 1.00 4.04 N ATOM 40 CA ALA A 3 -7.148 -10.549 -2.488 1.00 3.43 C ATOM 41 C ALA A 3 -8.106 -9.389 -2.239 1.00 3.08 C ATOM 42 O ALA A 3 -8.694 -8.844 -3.173 1.00 3.14 O ATOM 43 CB ALA A 3 -7.278 -11.050 -3.918 1.00 3.37 C ATOM 0 HA ALA A 3 -6.131 -10.187 -2.337 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -7.094 -10.228 -4.610 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -6.550 -11.842 -4.094 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -8.283 -11.440 -4.077 1.00 3.37 H new ATOM 49 N TRP A 4 -8.262 -9.023 -0.971 1.00 3.05 N ATOM 50 CA TRP A 4 -9.154 -7.933 -0.588 1.00 2.95 C ATOM 51 C TRP A 4 -8.470 -6.568 -0.694 1.00 2.18 C ATOM 52 O TRP A 4 -9.095 -5.537 -0.447 1.00 2.12 O ATOM 53 CB TRP A 4 -9.654 -8.148 0.841 1.00 3.69 C ATOM 54 CG TRP A 4 -11.144 -8.216 0.947 1.00 4.16 C ATOM 55 CD1 TRP A 4 -11.918 -9.334 0.851 1.00 4.88 C ATOM 56 CD2 TRP A 4 -12.041 -7.122 1.168 1.00 4.39 C ATOM 57 NE1 TRP A 4 -13.244 -9.005 0.999 1.00 5.49 N ATOM 58 CE2 TRP A 4 -13.345 -7.652 1.195 1.00 5.30 C ATOM 59 CE3 TRP A 4 -11.868 -5.747 1.346 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -14.469 -6.854 1.394 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -12.984 -4.956 1.543 1.00 5.05 C ATOM 62 CH2 TRP A 4 -14.270 -5.511 1.566 1.00 5.96 C ATOM 0 H TRP A 4 -7.781 -9.466 -0.189 1.00 3.05 H new ATOM 0 HA TRP A 4 -9.995 -7.938 -1.281 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -9.227 -9.072 1.232 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -9.289 -7.337 1.471 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -11.544 -10.333 0.683 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -14.025 -9.660 0.968 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -10.880 -5.310 1.330 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -15.461 -7.280 1.412 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -12.863 -3.892 1.682 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -15.122 -4.866 1.723 1.00 5.96 H new ATOM 73 N CYS A 5 -7.189 -6.558 -1.054 1.00 1.69 N ATOM 74 CA CYS A 5 -6.447 -5.308 -1.178 1.00 1.14 C ATOM 75 C CYS A 5 -7.080 -4.395 -2.226 1.00 0.86 C ATOM 76 O CYS A 5 -7.697 -3.381 -1.890 1.00 0.68 O ATOM 77 CB CYS A 5 -4.985 -5.591 -1.535 1.00 1.09 C ATOM 78 SG CYS A 5 -4.179 -6.812 -0.449 1.00 1.14 S ATOM 0 H CYS A 5 -6.647 -7.396 -1.264 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.483 -4.796 -0.216 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.935 -5.947 -2.564 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.424 -4.657 -1.493 1.00 1.09 H new ATOM 83 N TRP A 6 -6.925 -4.753 -3.498 1.00 0.95 N ATOM 84 CA TRP A 6 -7.482 -3.959 -4.587 1.00 0.86 C ATOM 85 C TRP A 6 -8.942 -3.611 -4.324 1.00 0.57 C ATOM 86 O TRP A 6 -9.403 -2.524 -4.672 1.00 0.56 O ATOM 87 CB TRP A 6 -7.356 -4.700 -5.911 1.00 1.11 C ATOM 88 CG TRP A 6 -8.174 -5.942 -5.958 1.00 1.53 C ATOM 89 CD1 TRP A 6 -7.766 -7.191 -5.622 1.00 2.18 C ATOM 90 CD2 TRP A 6 -9.539 -6.050 -6.354 1.00 2.18 C ATOM 91 NE1 TRP A 6 -8.794 -8.086 -5.799 1.00 3.07 N ATOM 92 CE2 TRP A 6 -9.898 -7.405 -6.247 1.00 3.13 C ATOM 93 CE3 TRP A 6 -10.491 -5.130 -6.792 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -11.174 -7.863 -6.566 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -11.759 -5.583 -7.106 1.00 3.40 C ATOM 96 CH2 TRP A 6 -12.090 -6.940 -6.992 1.00 4.20 C ATOM 0 H TRP A 6 -6.419 -5.586 -3.799 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.912 -3.032 -4.644 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.661 -4.039 -6.722 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.310 -4.953 -6.082 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -6.778 -7.445 -5.267 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -8.745 -9.090 -5.626 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -10.242 -4.083 -6.884 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -11.431 -8.908 -6.480 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -12.506 -4.880 -7.444 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -13.089 -7.264 -7.246 1.00 4.20 H new ATOM 107 N TYR A 7 -9.667 -4.538 -3.701 1.00 0.53 N ATOM 108 CA TYR A 7 -11.076 -4.322 -3.386 1.00 0.52 C ATOM 109 C TYR A 7 -11.269 -2.978 -2.692 1.00 0.46 C ATOM 110 O TYR A 7 -12.070 -2.151 -3.125 1.00 0.63 O ATOM 111 CB TYR A 7 -11.600 -5.447 -2.490 1.00 0.77 C ATOM 112 CG TYR A 7 -12.517 -6.415 -3.202 1.00 1.25 C ATOM 113 CD1 TYR A 7 -13.830 -6.070 -3.500 1.00 1.59 C ATOM 114 CD2 TYR A 7 -12.071 -7.677 -3.571 1.00 2.15 C ATOM 115 CE1 TYR A 7 -14.670 -6.957 -4.147 1.00 2.18 C ATOM 116 CE2 TYR A 7 -12.905 -8.569 -4.219 1.00 2.81 C ATOM 117 CZ TYR A 7 -14.203 -8.203 -4.505 1.00 2.65 C ATOM 118 OH TYR A 7 -15.038 -9.088 -5.149 1.00 3.39 O ATOM 0 H TYR A 7 -9.302 -5.444 -3.405 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.638 -4.320 -4.320 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -10.753 -5.997 -2.080 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -12.133 -5.009 -1.646 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -14.200 -5.094 -3.222 1.00 1.59 H new ATOM 0 HD2 TYR A 7 -11.055 -7.967 -3.348 1.00 2.15 H new ATOM 0 HE1 TYR A 7 -15.688 -6.675 -4.371 1.00 2.18 H new ATOM 0 HE2 TYR A 7 -12.542 -9.547 -4.499 1.00 2.81 H new ATOM 0 HH TYR A 7 -14.554 -9.920 -5.332 1.00 3.39 H new ATOM 128 N THR A 8 -10.517 -2.769 -1.618 1.00 0.49 N ATOM 129 CA THR A 8 -10.589 -1.524 -0.864 1.00 0.58 C ATOM 130 C THR A 8 -10.248 -0.338 -1.762 1.00 0.50 C ATOM 131 O THR A 8 -10.781 0.758 -1.589 1.00 0.71 O ATOM 132 CB THR A 8 -9.635 -1.589 0.338 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.168 -2.428 1.348 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.345 -0.241 0.974 1.00 0.82 C ATOM 0 H THR A 8 -9.850 -3.447 -1.250 1.00 0.49 H new ATOM 0 HA THR A 8 -11.606 -1.388 -0.496 1.00 0.58 H new ATOM 0 HB THR A 8 -8.701 -1.980 -0.066 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.527 -3.140 1.554 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.664 -0.374 1.815 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.887 0.418 0.237 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.276 0.202 1.328 1.00 0.82 H new ATOM 142 N LEU A 9 -9.353 -0.566 -2.717 1.00 0.36 N ATOM 143 CA LEU A 9 -8.936 0.487 -3.639 1.00 0.51 C ATOM 144 C LEU A 9 -10.018 0.778 -4.675 1.00 0.64 C ATOM 145 O LEU A 9 -10.281 1.934 -5.002 1.00 0.85 O ATOM 146 CB LEU A 9 -7.636 0.089 -4.339 1.00 0.70 C ATOM 147 CG LEU A 9 -6.373 0.256 -3.494 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.115 1.725 -3.206 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.494 -0.532 -2.199 1.00 2.06 C ATOM 0 H LEU A 9 -8.903 -1.468 -2.874 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.770 1.395 -3.059 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.712 -0.953 -4.650 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.531 0.686 -5.245 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.525 -0.135 -4.057 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.212 1.825 -2.604 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -5.986 2.263 -4.145 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -6.962 2.143 -2.662 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.587 -0.403 -1.608 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.351 -0.170 -1.631 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.631 -1.589 -2.428 1.00 2.06 H new ATOM 161 N ALA A 10 -10.641 -0.276 -5.193 1.00 0.62 N ATOM 162 CA ALA A 10 -11.690 -0.128 -6.195 1.00 0.86 C ATOM 163 C ALA A 10 -12.902 0.597 -5.621 1.00 1.01 C ATOM 164 O ALA A 10 -13.538 1.401 -6.303 1.00 1.28 O ATOM 165 CB ALA A 10 -12.098 -1.489 -6.737 1.00 0.88 C ATOM 0 H ALA A 10 -10.437 -1.242 -4.935 1.00 0.62 H new ATOM 0 HA ALA A 10 -11.293 0.474 -7.012 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.882 -1.363 -7.484 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.235 -1.972 -7.195 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.470 -2.109 -5.921 1.00 0.88 H new ATOM 171 N MET A 11 -13.217 0.307 -4.364 1.00 0.97 N ATOM 172 CA MET A 11 -14.354 0.929 -3.696 1.00 1.25 C ATOM 173 C MET A 11 -14.146 2.433 -3.548 1.00 1.40 C ATOM 174 O MET A 11 -15.109 3.199 -3.491 1.00 1.84 O ATOM 175 CB MET A 11 -14.570 0.294 -2.322 1.00 1.39 C ATOM 176 CG MET A 11 -15.315 -1.028 -2.375 1.00 2.07 C ATOM 177 SD MET A 11 -15.660 -1.707 -0.741 1.00 2.63 S ATOM 178 CE MET A 11 -16.803 -0.485 -0.103 1.00 3.15 C ATOM 0 H MET A 11 -12.700 -0.356 -3.786 1.00 0.97 H new ATOM 0 HA MET A 11 -15.239 0.764 -4.310 1.00 1.25 H new ATOM 0 HB2 MET A 11 -13.602 0.137 -1.847 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.125 0.990 -1.692 1.00 1.39 H new ATOM 0 HG2 MET A 11 -16.254 -0.888 -2.910 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.727 -1.748 -2.945 1.00 2.07 H new ATOM 0 HE1 MET A 11 -17.662 -0.987 0.342 1.00 3.15 H new ATOM 0 HE2 MET A 11 -16.304 0.119 0.654 1.00 3.15 H new ATOM 0 HE3 MET A 11 -17.140 0.158 -0.916 1.00 3.15 H new ATOM 188 N CYS A 12 -12.886 2.850 -3.488 1.00 1.19 N ATOM 189 CA CYS A 12 -12.553 4.262 -3.347 1.00 1.37 C ATOM 190 C CYS A 12 -13.271 5.097 -4.404 1.00 1.77 C ATOM 191 O CYS A 12 -14.233 5.804 -4.102 1.00 2.20 O ATOM 192 CB CYS A 12 -11.041 4.462 -3.462 1.00 1.23 C ATOM 193 SG CYS A 12 -10.306 5.387 -2.074 1.00 1.13 S ATOM 0 H CYS A 12 -12.078 2.229 -3.535 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.883 4.593 -2.362 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.560 3.486 -3.530 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -10.824 4.989 -4.391 1.00 1.23 H new ATOM 198 N GLY A 13 -12.797 5.010 -5.643 1.00 2.22 N ATOM 199 CA GLY A 13 -13.407 5.762 -6.724 1.00 2.68 C ATOM 200 C GLY A 13 -12.683 7.063 -7.009 1.00 2.90 C ATOM 201 O GLY A 13 -12.714 7.564 -8.133 1.00 3.39 O ATOM 0 H GLY A 13 -12.002 4.433 -5.917 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -13.417 5.151 -7.626 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -14.446 5.976 -6.472 1.00 2.68 H new ATOM 205 N ALA A 14 -12.031 7.612 -5.989 1.00 2.98 N ATOM 206 CA ALA A 14 -11.297 8.863 -6.136 1.00 3.53 C ATOM 207 C ALA A 14 -9.810 8.664 -5.860 1.00 3.27 C ATOM 208 O ALA A 14 -8.960 9.158 -6.600 1.00 3.62 O ATOM 209 CB ALA A 14 -11.872 9.923 -5.209 1.00 4.39 C ATOM 0 H ALA A 14 -11.996 7.210 -5.052 1.00 2.98 H new ATOM 0 HA ALA A 14 -11.405 9.200 -7.167 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -11.315 10.852 -5.329 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -12.920 10.094 -5.457 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -11.794 9.584 -4.176 1.00 4.39 H new ATOM 215 N GLY A 15 -9.504 7.939 -4.788 1.00 3.16 N ATOM 216 CA GLY A 15 -8.119 7.689 -4.434 1.00 3.15 C ATOM 217 C GLY A 15 -7.656 8.542 -3.270 1.00 2.57 C ATOM 218 O GLY A 15 -6.463 8.807 -3.122 1.00 2.77 O ATOM 0 H GLY A 15 -10.190 7.521 -4.159 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -7.996 6.636 -4.180 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -7.485 7.885 -5.299 1.00 3.15 H new ATOM 222 N TYR A 16 -8.602 8.973 -2.442 1.00 2.43 N ATOM 223 CA TYR A 16 -8.285 9.802 -1.285 1.00 2.32 C ATOM 224 C TYR A 16 -8.086 8.944 -0.039 1.00 1.87 C ATOM 225 O TYR A 16 -8.160 7.717 -0.099 1.00 2.48 O ATOM 226 CB TYR A 16 -9.401 10.819 -1.041 1.00 3.19 C ATOM 227 CG TYR A 16 -8.994 12.249 -1.322 1.00 4.03 C ATOM 228 CD1 TYR A 16 -8.032 12.882 -0.545 1.00 4.58 C ATOM 229 CD2 TYR A 16 -9.571 12.965 -2.364 1.00 4.63 C ATOM 230 CE1 TYR A 16 -7.656 14.188 -0.798 1.00 5.66 C ATOM 231 CE2 TYR A 16 -9.200 14.270 -2.623 1.00 5.66 C ATOM 232 CZ TYR A 16 -8.247 14.878 -1.839 1.00 6.16 C ATOM 233 OH TYR A 16 -7.872 16.177 -2.093 1.00 7.33 O ATOM 0 H TYR A 16 -9.594 8.762 -2.551 1.00 2.43 H new ATOM 0 HA TYR A 16 -7.356 10.332 -1.493 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -10.256 10.564 -1.668 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -9.731 10.741 -0.005 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -7.570 12.345 0.270 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -10.321 12.493 -2.981 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -6.905 14.666 -0.186 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -9.657 14.811 -3.438 1.00 5.66 H new ATOM 0 HH TYR A 16 -8.380 16.520 -2.858 1.00 7.33 H new ATOM 243 N ASP A 17 -7.835 9.599 1.089 1.00 1.46 N ATOM 244 CA ASP A 17 -7.627 8.897 2.350 1.00 1.20 C ATOM 245 C ASP A 17 -8.943 8.740 3.106 1.00 1.19 C ATOM 246 O ASP A 17 -9.031 9.054 4.294 1.00 1.55 O ATOM 247 CB ASP A 17 -6.614 9.649 3.214 1.00 1.67 C ATOM 248 CG ASP A 17 -5.252 9.744 2.555 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.028 9.038 1.550 1.00 2.92 O ATOM 250 OD2 ASP A 17 -4.408 10.524 3.045 1.00 2.70 O ATOM 0 H ASP A 17 -7.771 10.615 1.156 1.00 1.46 H new ATOM 0 HA ASP A 17 -7.236 7.904 2.127 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -6.987 10.653 3.417 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -6.515 9.145 4.176 1.00 1.67 H new ATOM 255 N SER A 18 -9.966 8.255 2.408 1.00 1.48 N ATOM 256 CA SER A 18 -11.280 8.058 3.011 1.00 2.08 C ATOM 257 C SER A 18 -11.170 7.296 4.328 1.00 1.51 C ATOM 258 O SER A 18 -11.658 7.752 5.361 1.00 1.78 O ATOM 259 CB SER A 18 -12.200 7.304 2.049 1.00 2.99 C ATOM 260 OG SER A 18 -13.546 7.345 2.522 1.00 3.78 O ATOM 0 H SER A 18 -9.910 7.991 1.424 1.00 1.48 H new ATOM 0 HA SER A 18 -11.705 9.040 3.216 1.00 2.08 H new ATOM 0 HB2 SER A 18 -12.142 7.748 1.055 1.00 2.99 H new ATOM 0 HB3 SER A 18 -11.871 6.269 1.955 1.00 2.99 H new ATOM 0 HG SER A 18 -14.127 6.861 1.898 1.00 3.78 H new ATOM 265 N GLY A 19 -10.527 6.133 4.285 1.00 0.91 N ATOM 266 CA GLY A 19 -10.370 5.331 5.484 1.00 0.58 C ATOM 267 C GLY A 19 -9.730 3.985 5.211 1.00 0.47 C ATOM 268 O GLY A 19 -8.683 3.663 5.770 1.00 0.76 O ATOM 0 H GLY A 19 -10.113 5.733 3.443 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.762 5.878 6.204 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.347 5.177 5.943 1.00 0.58 H new ATOM 272 N THR A 20 -10.367 3.195 4.355 1.00 0.54 N ATOM 273 CA THR A 20 -9.862 1.873 4.012 1.00 0.59 C ATOM 274 C THR A 20 -8.758 1.960 2.963 1.00 0.47 C ATOM 275 O THR A 20 -7.722 1.307 3.082 1.00 0.57 O ATOM 276 CB THR A 20 -11.003 1.000 3.491 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.256 1.504 3.920 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.910 -0.441 3.938 1.00 1.11 C ATOM 0 H THR A 20 -11.236 3.449 3.885 1.00 0.54 H new ATOM 0 HA THR A 20 -9.442 1.426 4.913 1.00 0.59 H new ATOM 0 HB THR A 20 -10.915 1.030 2.405 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.974 0.933 3.575 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.751 -1.003 3.532 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.977 -0.874 3.578 1.00 1.11 H new ATOM 0 HG23 THR A 20 -10.935 -0.487 5.027 1.00 1.11 H new ATOM 286 N CYS A 21 -8.991 2.767 1.935 1.00 0.52 N ATOM 287 CA CYS A 21 -8.021 2.936 0.859 1.00 0.61 C ATOM 288 C CYS A 21 -6.620 3.201 1.406 1.00 0.48 C ATOM 289 O CYS A 21 -5.693 2.431 1.163 1.00 0.66 O ATOM 290 CB CYS A 21 -8.446 4.085 -0.058 1.00 0.85 C ATOM 291 SG CYS A 21 -10.190 4.013 -0.583 1.00 1.24 S ATOM 0 H CYS A 21 -9.844 3.315 1.823 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.992 2.008 0.289 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -8.272 5.030 0.457 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.811 4.083 -0.944 1.00 0.85 H new ATOM 296 N ASP A 22 -6.472 4.300 2.137 1.00 0.34 N ATOM 297 CA ASP A 22 -5.181 4.674 2.707 1.00 0.44 C ATOM 298 C ASP A 22 -4.650 3.603 3.659 1.00 0.43 C ATOM 299 O ASP A 22 -3.449 3.336 3.695 1.00 0.67 O ATOM 300 CB ASP A 22 -5.298 6.008 3.446 1.00 0.61 C ATOM 301 CG ASP A 22 -3.968 6.728 3.554 1.00 1.06 C ATOM 302 OD1 ASP A 22 -2.941 6.144 3.149 1.00 1.39 O ATOM 303 OD2 ASP A 22 -3.954 7.878 4.043 1.00 1.67 O ATOM 0 H ASP A 22 -7.230 4.949 2.350 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.475 4.772 1.883 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.012 6.647 2.926 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.695 5.833 4.446 1.00 0.61 H new ATOM 308 N TYR A 23 -5.545 3.003 4.437 1.00 0.36 N ATOM 309 CA TYR A 23 -5.150 1.976 5.398 1.00 0.52 C ATOM 310 C TYR A 23 -4.848 0.647 4.708 1.00 0.51 C ATOM 311 O TYR A 23 -3.693 0.224 4.636 1.00 0.64 O ATOM 312 CB TYR A 23 -6.245 1.780 6.448 1.00 0.74 C ATOM 313 CG TYR A 23 -5.709 1.557 7.844 1.00 1.01 C ATOM 314 CD1 TYR A 23 -5.314 2.627 8.637 1.00 1.38 C ATOM 315 CD2 TYR A 23 -5.600 0.275 8.371 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.824 2.427 9.913 1.00 1.68 C ATOM 317 CE2 TYR A 23 -5.113 0.068 9.647 1.00 1.64 C ATOM 318 CZ TYR A 23 -4.723 1.146 10.413 1.00 1.66 C ATOM 319 OH TYR A 23 -4.241 0.943 11.685 1.00 2.01 O ATOM 0 H TYR A 23 -6.544 3.208 4.422 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.238 2.317 5.887 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.894 2.656 6.452 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.862 0.927 6.164 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -5.391 3.632 8.249 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -5.901 -0.573 7.773 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -4.521 3.270 10.516 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -5.038 -0.934 10.043 1.00 1.64 H new ATOM 0 HH TYR A 23 -4.235 -0.017 11.883 1.00 2.01 H new ATOM 329 N MET A 24 -5.891 -0.012 4.215 1.00 0.59 N ATOM 330 CA MET A 24 -5.740 -1.300 3.543 1.00 0.77 C ATOM 331 C MET A 24 -4.594 -1.275 2.534 1.00 0.65 C ATOM 332 O MET A 24 -3.741 -2.163 2.529 1.00 0.72 O ATOM 333 CB MET A 24 -7.042 -1.688 2.843 1.00 1.07 C ATOM 334 CG MET A 24 -7.617 -3.010 3.324 1.00 1.89 C ATOM 335 SD MET A 24 -7.736 -4.243 2.014 1.00 2.84 S ATOM 336 CE MET A 24 -6.386 -5.333 2.456 1.00 3.89 C ATOM 0 H MET A 24 -6.852 0.324 4.268 1.00 0.59 H new ATOM 0 HA MET A 24 -5.503 -2.044 4.304 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.779 -0.901 3.001 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.865 -1.747 1.769 1.00 1.07 H new ATOM 0 HG2 MET A 24 -6.993 -3.401 4.128 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.608 -2.838 3.745 1.00 1.89 H new ATOM 0 HE1 MET A 24 -6.226 -6.056 1.656 1.00 3.89 H new ATOM 0 HE2 MET A 24 -5.479 -4.747 2.603 1.00 3.89 H new ATOM 0 HE3 MET A 24 -6.631 -5.860 3.378 1.00 3.89 H new ATOM 346 N TYR A 25 -4.578 -0.257 1.682 1.00 0.67 N ATOM 347 CA TYR A 25 -3.534 -0.125 0.671 1.00 0.82 C ATOM 348 C TYR A 25 -2.152 -0.129 1.313 1.00 0.67 C ATOM 349 O TYR A 25 -1.384 -1.078 1.156 1.00 0.70 O ATOM 350 CB TYR A 25 -3.728 1.163 -0.128 1.00 1.04 C ATOM 351 CG TYR A 25 -2.868 1.244 -1.368 1.00 1.51 C ATOM 352 CD1 TYR A 25 -2.908 0.243 -2.330 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.014 2.320 -1.576 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.122 0.312 -3.465 1.00 2.36 C ATOM 355 CE2 TYR A 25 -1.225 2.396 -2.707 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.283 1.391 -3.648 1.00 2.49 C ATOM 357 OH TYR A 25 -0.500 1.463 -4.776 1.00 3.00 O ATOM 0 H TYR A 25 -5.274 0.488 1.670 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.607 -0.979 -0.002 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.776 1.246 -0.417 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.506 2.015 0.514 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.564 -0.603 -2.189 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -1.966 3.110 -0.841 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -2.165 -0.474 -4.204 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -0.566 3.239 -2.853 1.00 2.36 H new ATOM 0 HH TYR A 25 0.032 2.286 -4.753 1.00 3.00 H new ATOM 367 N SER A 26 -1.842 0.943 2.030 1.00 0.66 N ATOM 368 CA SER A 26 -0.550 1.076 2.696 1.00 0.76 C ATOM 369 C SER A 26 -0.217 -0.173 3.508 1.00 0.64 C ATOM 370 O SER A 26 0.951 -0.518 3.679 1.00 0.98 O ATOM 371 CB SER A 26 -0.548 2.303 3.606 1.00 0.92 C ATOM 372 OG SER A 26 -0.637 3.499 2.851 1.00 1.33 O ATOM 0 H SER A 26 -2.469 1.736 2.166 1.00 0.66 H new ATOM 0 HA SER A 26 0.213 1.198 1.927 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.385 2.245 4.301 1.00 0.92 H new ATOM 0 HB3 SER A 26 0.363 2.314 4.204 1.00 0.92 H new ATOM 0 HG SER A 26 -1.555 3.841 2.887 1.00 1.33 H new ATOM 378 N HIS A 27 -1.249 -0.843 4.009 1.00 0.38 N ATOM 379 CA HIS A 27 -1.061 -2.051 4.806 1.00 0.53 C ATOM 380 C HIS A 27 -0.699 -3.239 3.919 1.00 0.44 C ATOM 381 O HIS A 27 0.314 -3.904 4.137 1.00 0.56 O ATOM 382 CB HIS A 27 -2.329 -2.361 5.604 1.00 0.80 C ATOM 383 CG HIS A 27 -2.078 -3.171 6.837 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.958 -4.545 6.824 1.00 1.97 N ATOM 385 CD2 HIS A 27 -1.921 -2.794 8.129 1.00 1.90 C ATOM 386 CE1 HIS A 27 -1.741 -4.978 8.053 1.00 2.28 C ATOM 387 NE2 HIS A 27 -1.713 -3.937 8.863 1.00 2.22 N ATOM 0 H HIS A 27 -2.223 -0.571 3.878 1.00 0.38 H new ATOM 0 HA HIS A 27 -0.238 -1.876 5.498 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.809 -1.424 5.886 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -3.029 -2.897 4.964 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -1.953 -1.784 8.511 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -1.609 -6.009 8.345 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -1.561 -3.974 9.871 1.00 2.22 H new ATOM 396 N CYS A 28 -1.535 -3.500 2.920 1.00 0.44 N ATOM 397 CA CYS A 28 -1.307 -4.607 1.999 1.00 0.55 C ATOM 398 C CYS A 28 -0.048 -4.374 1.170 1.00 0.55 C ATOM 399 O CYS A 28 0.685 -5.312 0.858 1.00 0.81 O ATOM 400 CB CYS A 28 -2.515 -4.785 1.078 1.00 0.70 C ATOM 401 SG CYS A 28 -2.304 -6.074 -0.192 1.00 0.99 S ATOM 0 H CYS A 28 -2.378 -2.959 2.727 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.169 -5.515 2.586 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.387 -5.028 1.685 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.724 -3.836 0.585 1.00 0.70 H new ATOM 406 N PHE A 29 0.195 -3.116 0.816 1.00 0.57 N ATOM 407 CA PHE A 29 1.365 -2.758 0.021 1.00 0.80 C ATOM 408 C PHE A 29 2.373 -1.976 0.857 1.00 1.35 C ATOM 409 O PHE A 29 2.207 -1.825 2.067 1.00 2.07 O ATOM 410 CB PHE A 29 0.945 -1.937 -1.198 1.00 1.15 C ATOM 411 CG PHE A 29 0.827 -2.748 -2.456 1.00 1.54 C ATOM 412 CD1 PHE A 29 -0.242 -3.610 -2.642 1.00 2.07 C ATOM 413 CD2 PHE A 29 1.783 -2.646 -3.455 1.00 1.95 C ATOM 414 CE1 PHE A 29 -0.355 -4.355 -3.800 1.00 2.69 C ATOM 415 CE2 PHE A 29 1.676 -3.390 -4.615 1.00 2.52 C ATOM 416 CZ PHE A 29 0.614 -4.253 -4.784 1.00 2.80 C ATOM 0 H PHE A 29 -0.402 -2.328 1.067 1.00 0.57 H new ATOM 0 HA PHE A 29 1.841 -3.679 -0.317 1.00 0.80 H new ATOM 0 HB2 PHE A 29 -0.013 -1.460 -0.992 1.00 1.15 H new ATOM 0 HB3 PHE A 29 1.671 -1.139 -1.356 1.00 1.15 H new ATOM 0 HD1 PHE A 29 -0.995 -3.700 -1.873 1.00 2.07 H new ATOM 0 HD2 PHE A 29 2.621 -1.977 -3.325 1.00 1.95 H new ATOM 0 HE1 PHE A 29 -1.198 -5.016 -3.938 1.00 2.69 H new ATOM 0 HE2 PHE A 29 2.424 -3.295 -5.388 1.00 2.52 H new ATOM 0 HZ PHE A 29 0.538 -4.848 -5.682 1.00 2.80 H new