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 96:sc= -0.149 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= 0.0607 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -170:sc=-0.00199 (180deg=-0.0336) 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=-0.00062) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 3 -6.945 -11.766 0.123 1.00 4.04 N ATOM 40 CA ALA A 3 -6.214 -10.686 -0.531 1.00 3.43 C ATOM 41 C ALA A 3 -7.153 -9.801 -1.344 1.00 3.08 C ATOM 42 O ALA A 3 -7.235 -9.925 -2.566 1.00 3.14 O ATOM 43 CB ALA A 3 -5.121 -11.257 -1.423 1.00 3.37 C ATOM 0 HA ALA A 3 -5.755 -10.070 0.242 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -4.582 -10.442 -1.906 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -4.428 -11.843 -0.819 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -5.569 -11.896 -2.184 1.00 3.37 H new ATOM 49 N TRP A 4 -7.861 -8.910 -0.658 1.00 3.05 N ATOM 50 CA TRP A 4 -8.796 -8.008 -1.316 1.00 2.95 C ATOM 51 C TRP A 4 -8.301 -6.565 -1.251 1.00 2.18 C ATOM 52 O TRP A 4 -9.096 -5.630 -1.151 1.00 2.12 O ATOM 53 CB TRP A 4 -10.179 -8.117 -0.674 1.00 3.69 C ATOM 54 CG TRP A 4 -10.138 -8.313 0.810 1.00 4.16 C ATOM 55 CD1 TRP A 4 -10.052 -9.499 1.476 1.00 4.88 C ATOM 56 CD2 TRP A 4 -10.184 -7.291 1.810 1.00 4.39 C ATOM 57 NE1 TRP A 4 -10.042 -9.278 2.833 1.00 5.49 N ATOM 58 CE2 TRP A 4 -10.121 -7.929 3.063 1.00 5.30 C ATOM 59 CE3 TRP A 4 -10.269 -5.898 1.766 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -10.144 -7.221 4.261 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -10.292 -5.195 2.956 1.00 5.05 C ATOM 62 CH2 TRP A 4 -10.228 -5.856 4.189 1.00 5.96 C ATOM 0 H TRP A 4 -7.804 -8.794 0.354 1.00 3.05 H new ATOM 0 HA TRP A 4 -8.866 -8.300 -2.364 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -10.746 -7.213 -0.897 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -10.716 -8.950 -1.127 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -9.999 -10.470 1.007 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -9.985 -10.000 3.551 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -10.316 -5.379 0.820 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -10.097 -7.729 5.213 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -10.361 -4.117 2.935 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -10.245 -5.278 5.101 1.00 5.96 H new ATOM 73 N CYS A 5 -6.984 -6.392 -1.314 1.00 1.69 N ATOM 74 CA CYS A 5 -6.386 -5.062 -1.267 1.00 1.14 C ATOM 75 C CYS A 5 -7.015 -4.150 -2.314 1.00 0.86 C ATOM 76 O CYS A 5 -7.733 -3.203 -1.981 1.00 0.68 O ATOM 77 CB CYS A 5 -4.876 -5.150 -1.492 1.00 1.09 C ATOM 78 SG CYS A 5 -4.030 -6.345 -0.409 1.00 1.14 S ATOM 0 H CYS A 5 -6.312 -7.155 -1.398 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.574 -4.639 -0.280 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.690 -5.423 -2.531 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.439 -4.164 -1.338 1.00 1.09 H new ATOM 83 N TRP A 6 -6.748 -4.439 -3.585 1.00 0.95 N ATOM 84 CA TRP A 6 -7.297 -3.642 -4.673 1.00 0.86 C ATOM 85 C TRP A 6 -8.801 -3.459 -4.495 1.00 0.57 C ATOM 86 O TRP A 6 -9.365 -2.438 -4.885 1.00 0.56 O ATOM 87 CB TRP A 6 -6.990 -4.285 -6.022 1.00 1.11 C ATOM 88 CG TRP A 6 -7.789 -5.514 -6.282 1.00 1.53 C ATOM 89 CD1 TRP A 6 -7.498 -6.773 -5.869 1.00 2.18 C ATOM 90 CD2 TRP A 6 -9.015 -5.594 -7.003 1.00 2.18 C ATOM 91 NE1 TRP A 6 -8.466 -7.647 -6.303 1.00 3.07 N ATOM 92 CE2 TRP A 6 -9.413 -6.942 -7.004 1.00 3.13 C ATOM 93 CE3 TRP A 6 -9.812 -4.651 -7.652 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -10.579 -7.373 -7.631 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -10.971 -5.076 -8.275 1.00 3.40 C ATOM 96 CH2 TRP A 6 -11.344 -6.428 -8.262 1.00 4.20 C ATOM 0 H TRP A 6 -6.158 -5.215 -3.884 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.825 -2.660 -4.649 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.181 -3.561 -6.814 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -5.929 -4.533 -6.066 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -6.632 -7.048 -5.285 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -8.479 -8.653 -6.133 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -9.529 -3.609 -7.668 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -10.869 -8.413 -7.620 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -11.599 -4.356 -8.779 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -12.253 -6.730 -8.760 1.00 4.20 H new ATOM 107 N TYR A 7 -9.440 -4.453 -3.881 1.00 0.53 N ATOM 108 CA TYR A 7 -10.872 -4.392 -3.628 1.00 0.52 C ATOM 109 C TYR A 7 -11.197 -3.132 -2.841 1.00 0.46 C ATOM 110 O TYR A 7 -12.089 -2.366 -3.205 1.00 0.63 O ATOM 111 CB TYR A 7 -11.333 -5.627 -2.851 1.00 0.77 C ATOM 112 CG TYR A 7 -12.434 -6.396 -3.541 1.00 1.25 C ATOM 113 CD1 TYR A 7 -12.402 -6.605 -4.911 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.505 -6.912 -2.822 1.00 1.59 C ATOM 115 CE1 TYR A 7 -13.406 -7.307 -5.551 1.00 2.81 C ATOM 116 CE2 TYR A 7 -14.515 -7.616 -3.453 1.00 2.18 C ATOM 117 CZ TYR A 7 -14.460 -7.810 -4.817 1.00 2.65 C ATOM 118 OH TYR A 7 -15.463 -8.509 -5.449 1.00 3.39 O ATOM 0 H TYR A 7 -8.988 -5.306 -3.552 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.398 -4.369 -4.583 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -10.480 -6.288 -2.696 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.679 -5.318 -1.865 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -11.578 -6.212 -5.488 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.550 -6.761 -1.754 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -13.366 -7.461 -6.619 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -15.341 -8.011 -2.881 1.00 2.18 H new ATOM 0 HH TYR A 7 -16.128 -8.795 -4.789 1.00 3.39 H new ATOM 128 N THR A 8 -10.443 -2.917 -1.769 1.00 0.49 N ATOM 129 CA THR A 8 -10.622 -1.740 -0.931 1.00 0.58 C ATOM 130 C THR A 8 -10.502 -0.479 -1.780 1.00 0.50 C ATOM 131 O THR A 8 -11.195 0.510 -1.549 1.00 0.71 O ATOM 132 CB THR A 8 -9.581 -1.733 0.199 1.00 0.75 C ATOM 133 OG1 THR A 8 -9.892 -2.716 1.170 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.463 -0.403 0.919 1.00 0.82 C ATOM 0 H THR A 8 -9.701 -3.545 -1.460 1.00 0.49 H new ATOM 0 HA THR A 8 -11.615 -1.766 -0.483 1.00 0.58 H new ATOM 0 HB THR A 8 -8.631 -1.940 -0.294 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.385 -3.534 0.982 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.709 -0.479 1.702 1.00 0.82 H new ATOM 0 HG22 THR A 8 -9.172 0.371 0.209 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.423 -0.144 1.365 1.00 0.82 H new ATOM 142 N LEU A 9 -9.614 -0.531 -2.770 1.00 0.36 N ATOM 143 CA LEU A 9 -9.395 0.599 -3.663 1.00 0.51 C ATOM 144 C LEU A 9 -10.575 0.777 -4.616 1.00 0.64 C ATOM 145 O LEU A 9 -11.025 1.897 -4.859 1.00 0.85 O ATOM 146 CB LEU A 9 -8.106 0.401 -4.461 1.00 0.70 C ATOM 147 CG LEU A 9 -6.814 0.589 -3.664 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.522 2.068 -3.464 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.905 -0.125 -2.324 1.00 2.06 C ATOM 0 H LEU A 9 -9.035 -1.346 -2.972 1.00 0.36 H new ATOM 0 HA LEU A 9 -9.304 1.499 -3.055 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -8.110 -0.603 -4.885 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -8.104 1.100 -5.297 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.993 0.151 -4.231 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.599 2.183 -2.895 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -6.413 2.552 -4.435 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -7.345 2.531 -2.919 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.977 0.020 -1.771 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.737 0.283 -1.750 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -7.066 -1.190 -2.490 1.00 2.06 H new ATOM 161 N ALA A 10 -11.069 -0.333 -5.154 1.00 0.62 N ATOM 162 CA ALA A 10 -12.195 -0.297 -6.080 1.00 0.86 C ATOM 163 C ALA A 10 -13.457 0.210 -5.391 1.00 1.01 C ATOM 164 O ALA A 10 -14.128 1.115 -5.889 1.00 1.28 O ATOM 165 CB ALA A 10 -12.435 -1.677 -6.673 1.00 0.88 C ATOM 0 H ALA A 10 -10.708 -1.268 -4.965 1.00 0.62 H new ATOM 0 HA ALA A 10 -11.949 0.395 -6.885 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -13.278 -1.635 -7.362 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.544 -2.003 -7.209 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.655 -2.384 -5.873 1.00 0.88 H new ATOM 171 N MET A 11 -13.778 -0.380 -4.244 1.00 0.97 N ATOM 172 CA MET A 11 -14.961 0.012 -3.486 1.00 1.25 C ATOM 173 C MET A 11 -14.838 1.447 -2.979 1.00 1.40 C ATOM 174 O MET A 11 -15.841 2.102 -2.697 1.00 1.84 O ATOM 175 CB MET A 11 -15.177 -0.941 -2.308 1.00 1.39 C ATOM 176 CG MET A 11 -14.162 -0.769 -1.190 1.00 2.07 C ATOM 177 SD MET A 11 -14.840 0.082 0.247 1.00 2.63 S ATOM 178 CE MET A 11 -15.192 -1.304 1.325 1.00 3.15 C ATOM 0 H MET A 11 -13.235 -1.132 -3.819 1.00 0.97 H new ATOM 0 HA MET A 11 -15.821 -0.044 -4.153 1.00 1.25 H new ATOM 0 HB2 MET A 11 -16.178 -0.786 -1.905 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.135 -1.968 -2.670 1.00 1.39 H new ATOM 0 HG2 MET A 11 -13.794 -1.749 -0.886 1.00 2.07 H new ATOM 0 HG3 MET A 11 -13.305 -0.210 -1.566 1.00 2.07 H new ATOM 0 HE1 MET A 11 -15.618 -0.939 2.259 1.00 3.15 H new ATOM 0 HE2 MET A 11 -15.903 -1.972 0.838 1.00 3.15 H new ATOM 0 HE3 MET A 11 -14.270 -1.846 1.534 1.00 3.15 H new ATOM 188 N CYS A 12 -13.603 1.929 -2.864 1.00 1.19 N ATOM 189 CA CYS A 12 -13.351 3.286 -2.390 1.00 1.37 C ATOM 190 C CYS A 12 -14.230 4.294 -3.123 1.00 1.77 C ATOM 191 O CYS A 12 -14.893 3.957 -4.104 1.00 2.20 O ATOM 192 CB CYS A 12 -11.876 3.646 -2.580 1.00 1.23 C ATOM 193 SG CYS A 12 -11.071 4.312 -1.087 1.00 1.13 S ATOM 0 H CYS A 12 -12.762 1.400 -3.093 1.00 1.19 H new ATOM 0 HA CYS A 12 -13.596 3.324 -1.329 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -11.336 2.757 -2.904 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -11.793 4.380 -3.382 1.00 1.23 H new ATOM 198 N GLY A 13 -14.231 5.533 -2.641 1.00 2.22 N ATOM 199 CA GLY A 13 -15.034 6.570 -3.262 1.00 2.68 C ATOM 200 C GLY A 13 -14.297 7.291 -4.373 1.00 2.90 C ATOM 201 O GLY A 13 -14.228 8.520 -4.386 1.00 3.39 O ATOM 0 H GLY A 13 -13.690 5.837 -1.832 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -15.945 6.127 -3.663 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -15.338 7.292 -2.504 1.00 2.68 H new ATOM 205 N ALA A 14 -13.745 6.526 -5.309 1.00 2.98 N ATOM 206 CA ALA A 14 -13.010 7.101 -6.428 1.00 3.53 C ATOM 207 C ALA A 14 -11.695 7.715 -5.963 1.00 3.27 C ATOM 208 O ALA A 14 -10.618 7.201 -6.265 1.00 3.62 O ATOM 209 CB ALA A 14 -13.860 8.144 -7.138 1.00 4.39 C ATOM 0 H ALA A 14 -13.793 5.507 -5.314 1.00 2.98 H new ATOM 0 HA ALA A 14 -12.779 6.299 -7.129 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -13.298 8.565 -7.972 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -14.771 7.677 -7.513 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -14.121 8.938 -6.439 1.00 4.39 H new ATOM 215 N GLY A 15 -11.790 8.815 -5.224 1.00 3.16 N ATOM 216 CA GLY A 15 -10.599 9.476 -4.728 1.00 3.15 C ATOM 217 C GLY A 15 -9.850 8.634 -3.714 1.00 2.57 C ATOM 218 O GLY A 15 -10.259 7.514 -3.406 1.00 2.77 O ATOM 0 H GLY A 15 -12.669 9.260 -4.960 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -9.939 9.705 -5.565 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -10.877 10.426 -4.272 1.00 3.15 H new ATOM 222 N TYR A 16 -8.751 9.171 -3.196 1.00 2.43 N ATOM 223 CA TYR A 16 -7.944 8.458 -2.212 1.00 2.32 C ATOM 224 C TYR A 16 -7.904 9.217 -0.890 1.00 1.87 C ATOM 225 O TYR A 16 -8.414 10.334 -0.788 1.00 2.48 O ATOM 226 CB TYR A 16 -6.523 8.254 -2.738 1.00 3.19 C ATOM 227 CG TYR A 16 -5.960 9.465 -3.448 1.00 4.03 C ATOM 228 CD1 TYR A 16 -5.310 10.469 -2.740 1.00 4.58 C ATOM 229 CD2 TYR A 16 -6.079 9.604 -4.825 1.00 4.63 C ATOM 230 CE1 TYR A 16 -4.795 11.577 -3.385 1.00 5.66 C ATOM 231 CE2 TYR A 16 -5.566 10.709 -5.477 1.00 5.66 C ATOM 232 CZ TYR A 16 -4.925 11.692 -4.753 1.00 6.16 C ATOM 233 OH TYR A 16 -4.412 12.794 -5.399 1.00 7.33 O ATOM 0 H TYR A 16 -8.399 10.096 -3.440 1.00 2.43 H new ATOM 0 HA TYR A 16 -8.403 7.485 -2.039 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -5.870 7.996 -1.905 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -6.516 7.406 -3.423 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -5.206 10.382 -1.669 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -6.581 8.836 -5.395 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -4.293 12.349 -2.821 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -5.667 10.802 -6.548 1.00 5.66 H new ATOM 0 HH TYR A 16 -4.587 12.720 -6.360 1.00 7.33 H new ATOM 243 N ASP A 17 -7.291 8.607 0.119 1.00 1.46 N ATOM 244 CA ASP A 17 -7.183 9.227 1.433 1.00 1.20 C ATOM 245 C ASP A 17 -8.562 9.494 2.028 1.00 1.19 C ATOM 246 O ASP A 17 -8.951 10.645 2.225 1.00 1.55 O ATOM 247 CB ASP A 17 -6.394 10.532 1.339 1.00 1.67 C ATOM 248 CG ASP A 17 -5.968 11.050 2.699 1.00 2.26 C ATOM 249 OD1 ASP A 17 -6.666 10.755 3.692 1.00 2.92 O ATOM 250 OD2 ASP A 17 -4.937 11.751 2.772 1.00 2.70 O ATOM 0 H ASP A 17 -6.862 7.684 0.051 1.00 1.46 H new ATOM 0 HA ASP A 17 -6.654 8.536 2.089 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -5.511 10.375 0.720 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -7.003 11.286 0.840 1.00 1.67 H new ATOM 255 N SER A 18 -9.295 8.424 2.310 1.00 1.48 N ATOM 256 CA SER A 18 -10.632 8.542 2.881 1.00 2.08 C ATOM 257 C SER A 18 -10.759 7.710 4.152 1.00 1.51 C ATOM 258 O SER A 18 -11.332 8.160 5.145 1.00 1.78 O ATOM 259 CB SER A 18 -11.685 8.102 1.863 1.00 2.99 C ATOM 260 OG SER A 18 -12.250 9.242 1.216 1.00 3.78 O ATOM 0 H SER A 18 -8.987 7.465 2.153 1.00 1.48 H new ATOM 0 HA SER A 18 -10.798 9.589 3.137 1.00 2.08 H new ATOM 0 HB2 SER A 18 -11.233 7.442 1.123 1.00 2.99 H new ATOM 0 HB3 SER A 18 -12.469 7.532 2.362 1.00 2.99 H new ATOM 0 HG SER A 18 -12.922 8.949 0.565 1.00 3.78 H new ATOM 265 N GLY A 19 -10.223 6.495 4.117 1.00 0.91 N ATOM 266 CA GLY A 19 -10.291 5.623 5.275 1.00 0.58 C ATOM 267 C GLY A 19 -9.616 4.285 5.042 1.00 0.47 C ATOM 268 O GLY A 19 -8.444 4.106 5.376 1.00 0.76 O ATOM 0 H GLY A 19 -9.743 6.099 3.309 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.822 6.118 6.125 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.336 5.457 5.539 1.00 0.58 H new ATOM 272 N THR A 20 -10.359 3.343 4.469 1.00 0.54 N ATOM 273 CA THR A 20 -9.830 2.012 4.194 1.00 0.59 C ATOM 274 C THR A 20 -8.754 2.063 3.115 1.00 0.47 C ATOM 275 O THR A 20 -7.792 1.297 3.148 1.00 0.57 O ATOM 276 CB THR A 20 -10.957 1.078 3.756 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.194 1.489 4.310 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.731 -0.364 4.158 1.00 1.11 C ATOM 0 H THR A 20 -11.330 3.477 4.186 1.00 0.54 H new ATOM 0 HA THR A 20 -9.381 1.631 5.111 1.00 0.59 H new ATOM 0 HB THR A 20 -10.973 1.137 2.668 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.903 0.879 4.016 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.568 -0.973 3.816 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.809 -0.728 3.705 1.00 1.11 H new ATOM 0 HG23 THR A 20 -10.653 -0.431 5.243 1.00 1.11 H new ATOM 286 N CYS A 21 -8.925 2.966 2.158 1.00 0.52 N ATOM 287 CA CYS A 21 -7.970 3.111 1.067 1.00 0.61 C ATOM 288 C CYS A 21 -6.545 3.246 1.594 1.00 0.48 C ATOM 289 O CYS A 21 -5.709 2.368 1.385 1.00 0.66 O ATOM 290 CB CYS A 21 -8.327 4.328 0.210 1.00 0.85 C ATOM 291 SG CYS A 21 -9.103 3.913 -1.384 1.00 1.24 S ATOM 0 H CYS A 21 -9.716 3.609 2.115 1.00 0.52 H new ATOM 0 HA CYS A 21 -8.022 2.211 0.454 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -9.003 4.971 0.774 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.421 4.905 0.022 1.00 0.85 H new ATOM 296 N ASP A 22 -6.273 4.356 2.271 1.00 0.34 N ATOM 297 CA ASP A 22 -4.946 4.613 2.819 1.00 0.44 C ATOM 298 C ASP A 22 -4.517 3.518 3.793 1.00 0.43 C ATOM 299 O ASP A 22 -3.325 3.280 3.984 1.00 0.67 O ATOM 300 CB ASP A 22 -4.918 5.971 3.520 1.00 0.61 C ATOM 301 CG ASP A 22 -3.654 6.752 3.217 1.00 1.06 C ATOM 302 OD1 ASP A 22 -2.626 6.497 3.877 1.00 1.39 O ATOM 303 OD2 ASP A 22 -3.693 7.618 2.318 1.00 1.67 O ATOM 0 H ASP A 22 -6.954 5.093 2.454 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.241 4.619 1.987 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -5.785 6.554 3.211 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.001 5.823 4.597 1.00 0.61 H new ATOM 308 N TYR A 23 -5.490 2.856 4.411 1.00 0.36 N ATOM 309 CA TYR A 23 -5.196 1.793 5.365 1.00 0.52 C ATOM 310 C TYR A 23 -4.915 0.475 4.651 1.00 0.51 C ATOM 311 O TYR A 23 -3.771 0.023 4.587 1.00 0.64 O ATOM 312 CB TYR A 23 -6.360 1.620 6.344 1.00 0.74 C ATOM 313 CG TYR A 23 -6.095 0.592 7.420 1.00 1.01 C ATOM 314 CD1 TYR A 23 -5.216 0.859 8.462 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.723 -0.648 7.392 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.970 -0.080 9.445 1.00 1.68 C ATOM 317 CE2 TYR A 23 -6.483 -1.591 8.373 1.00 1.64 C ATOM 318 CZ TYR A 23 -5.606 -1.303 9.397 1.00 1.66 C ATOM 319 OH TYR A 23 -5.362 -2.239 10.375 1.00 2.01 O ATOM 0 H TYR A 23 -6.484 3.036 4.269 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.302 2.078 5.920 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.574 2.580 6.814 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -7.252 1.331 5.788 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -4.717 1.816 8.504 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -7.409 -0.878 6.591 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -4.283 0.143 10.248 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.980 -2.549 8.338 1.00 1.64 H new ATOM 0 HH TYR A 23 -5.889 -3.045 10.195 1.00 2.01 H new ATOM 329 N MET A 24 -5.965 -0.139 4.118 1.00 0.59 N ATOM 330 CA MET A 24 -5.838 -1.406 3.410 1.00 0.77 C ATOM 331 C MET A 24 -4.734 -1.344 2.359 1.00 0.65 C ATOM 332 O MET A 24 -3.837 -2.187 2.336 1.00 0.72 O ATOM 333 CB MET A 24 -7.168 -1.768 2.748 1.00 1.07 C ATOM 334 CG MET A 24 -7.763 -3.070 3.252 1.00 1.89 C ATOM 335 SD MET A 24 -7.371 -4.477 2.195 1.00 2.84 S ATOM 336 CE MET A 24 -5.859 -5.061 2.957 1.00 3.89 C ATOM 0 H MET A 24 -6.918 0.223 4.164 1.00 0.59 H new ATOM 0 HA MET A 24 -5.572 -2.175 4.136 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.881 -0.962 2.920 1.00 1.07 H new ATOM 0 HB3 MET A 24 -7.021 -1.839 1.670 1.00 1.07 H new ATOM 0 HG2 MET A 24 -7.396 -3.265 4.259 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.846 -2.966 3.322 1.00 1.89 H new ATOM 0 HE1 MET A 24 -5.397 -5.814 2.318 1.00 3.89 H new ATOM 0 HE2 MET A 24 -5.172 -4.225 3.089 1.00 3.89 H new ATOM 0 HE3 MET A 24 -6.087 -5.500 3.928 1.00 3.89 H new ATOM 346 N TYR A 25 -4.809 -0.344 1.488 1.00 0.67 N ATOM 347 CA TYR A 25 -3.819 -0.177 0.431 1.00 0.82 C ATOM 348 C TYR A 25 -2.404 -0.186 0.999 1.00 0.67 C ATOM 349 O TYR A 25 -1.616 -1.089 0.719 1.00 0.70 O ATOM 350 CB TYR A 25 -4.070 1.130 -0.322 1.00 1.04 C ATOM 351 CG TYR A 25 -3.471 1.161 -1.710 1.00 1.51 C ATOM 352 CD1 TYR A 25 -3.547 0.054 -2.546 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.830 2.299 -2.185 1.00 1.87 C ATOM 354 CE1 TYR A 25 -3.002 0.079 -3.815 1.00 2.36 C ATOM 355 CE2 TYR A 25 -2.282 2.332 -3.454 1.00 2.36 C ATOM 356 CZ TYR A 25 -2.372 1.220 -4.265 1.00 2.49 C ATOM 357 OH TYR A 25 -1.828 1.249 -5.528 1.00 3.00 O ATOM 0 H TYR A 25 -5.545 0.363 1.493 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.916 -1.015 -0.259 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -5.145 1.294 -0.397 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.661 1.957 0.258 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -4.041 -0.841 -2.198 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -2.759 3.172 -1.553 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -3.069 -0.791 -4.452 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -1.786 3.224 -3.808 1.00 2.36 H new ATOM 0 HH TYR A 25 -1.423 2.126 -5.690 1.00 3.00 H new ATOM 367 N SER A 26 -2.091 0.826 1.798 1.00 0.66 N ATOM 368 CA SER A 26 -0.771 0.941 2.408 1.00 0.76 C ATOM 369 C SER A 26 -0.378 -0.351 3.122 1.00 0.64 C ATOM 370 O SER A 26 0.611 -0.991 2.765 1.00 0.98 O ATOM 371 CB SER A 26 -0.745 2.109 3.395 1.00 0.92 C ATOM 372 OG SER A 26 0.585 2.521 3.663 1.00 1.33 O ATOM 0 H SER A 26 -2.734 1.580 2.039 1.00 0.66 H new ATOM 0 HA SER A 26 -0.049 1.125 1.613 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.313 2.946 2.988 1.00 0.92 H new ATOM 0 HB3 SER A 26 -1.232 1.815 4.325 1.00 0.92 H new ATOM 0 HG SER A 26 0.574 3.270 4.295 1.00 1.33 H new ATOM 378 N HIS A 27 -1.155 -0.723 4.135 1.00 0.38 N ATOM 379 CA HIS A 27 -0.887 -1.935 4.907 1.00 0.53 C ATOM 380 C HIS A 27 -0.586 -3.123 3.997 1.00 0.44 C ATOM 381 O HIS A 27 0.365 -3.869 4.229 1.00 0.56 O ATOM 382 CB HIS A 27 -2.077 -2.260 5.810 1.00 0.80 C ATOM 383 CG HIS A 27 -1.680 -2.773 7.159 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.790 -2.024 8.312 1.00 1.97 N ATOM 385 CD2 HIS A 27 -1.169 -3.970 7.538 1.00 1.90 C ATOM 386 CE1 HIS A 27 -1.363 -2.736 9.341 1.00 2.28 C ATOM 387 NE2 HIS A 27 -0.983 -3.920 8.898 1.00 2.22 N ATOM 0 H HIS A 27 -1.977 -0.203 4.442 1.00 0.38 H new ATOM 0 HA HIS A 27 -0.006 -1.749 5.522 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.684 -1.363 5.935 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -2.704 -3.003 5.318 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -0.949 -4.807 6.891 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -1.331 -2.405 10.369 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -0.611 -4.676 9.473 1.00 2.22 H new ATOM 396 N CYS A 28 -1.404 -3.298 2.964 1.00 0.44 N ATOM 397 CA CYS A 28 -1.223 -4.401 2.027 1.00 0.55 C ATOM 398 C CYS A 28 0.205 -4.440 1.493 1.00 0.55 C ATOM 399 O CYS A 28 0.737 -5.509 1.193 1.00 0.81 O ATOM 400 CB CYS A 28 -2.210 -4.278 0.863 1.00 0.70 C ATOM 401 SG CYS A 28 -2.124 -5.654 -0.328 1.00 0.99 S ATOM 0 H CYS A 28 -2.197 -2.692 2.755 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.415 -5.330 2.563 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.222 -4.219 1.263 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.021 -3.343 0.336 1.00 0.70 H new ATOM 406 N PHE A 29 0.822 -3.268 1.377 1.00 0.57 N ATOM 407 CA PHE A 29 2.189 -3.172 0.879 1.00 0.80 C ATOM 408 C PHE A 29 3.101 -2.517 1.912 1.00 1.35 C ATOM 409 O PHE A 29 4.028 -1.786 1.562 1.00 2.07 O ATOM 410 CB PHE A 29 2.223 -2.377 -0.427 1.00 1.15 C ATOM 411 CG PHE A 29 2.349 -3.237 -1.653 1.00 1.54 C ATOM 412 CD1 PHE A 29 1.250 -3.915 -2.156 1.00 2.07 C ATOM 413 CD2 PHE A 29 3.566 -3.364 -2.302 1.00 1.95 C ATOM 414 CE1 PHE A 29 1.363 -4.706 -3.284 1.00 2.69 C ATOM 415 CE2 PHE A 29 3.685 -4.153 -3.431 1.00 2.52 C ATOM 416 CZ PHE A 29 2.583 -4.825 -3.922 1.00 2.80 C ATOM 0 H PHE A 29 0.397 -2.373 1.621 1.00 0.57 H new ATOM 0 HA PHE A 29 2.552 -4.182 0.691 1.00 0.80 H new ATOM 0 HB2 PHE A 29 1.313 -1.781 -0.503 1.00 1.15 H new ATOM 0 HB3 PHE A 29 3.060 -1.679 -0.396 1.00 1.15 H new ATOM 0 HD1 PHE A 29 0.294 -3.824 -1.661 1.00 2.07 H new ATOM 0 HD2 PHE A 29 4.431 -2.841 -1.922 1.00 1.95 H new ATOM 0 HE1 PHE A 29 0.499 -5.230 -3.666 1.00 2.69 H new ATOM 0 HE2 PHE A 29 4.639 -4.244 -3.929 1.00 2.52 H new ATOM 0 HZ PHE A 29 2.675 -5.443 -4.803 1.00 2.80 H new