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 88:sc= -1.38 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 25:sc= -2.06! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -142:sc= -1.25 (180deg=-3.62!) 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 -9.520 -11.110 -3.105 1.00 4.04 N ATOM 40 CA ALA A 3 -8.955 -9.807 -3.434 1.00 3.43 C ATOM 41 C ALA A 3 -9.447 -8.740 -2.462 1.00 3.08 C ATOM 42 O ALA A 3 -10.434 -8.054 -2.727 1.00 3.14 O ATOM 43 CB ALA A 3 -9.306 -9.425 -4.864 1.00 3.37 C ATOM 0 HA ALA A 3 -7.871 -9.873 -3.345 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -8.878 -8.450 -5.096 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -8.903 -10.171 -5.549 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -10.390 -9.380 -4.973 1.00 3.37 H new ATOM 49 N TRP A 4 -8.752 -8.606 -1.338 1.00 3.05 N ATOM 50 CA TRP A 4 -9.119 -7.619 -0.325 1.00 2.95 C ATOM 51 C TRP A 4 -8.491 -6.267 -0.646 1.00 2.18 C ATOM 52 O TRP A 4 -9.099 -5.220 -0.424 1.00 2.12 O ATOM 53 CB TRP A 4 -8.697 -8.062 1.086 1.00 3.69 C ATOM 54 CG TRP A 4 -8.241 -9.489 1.190 1.00 4.16 C ATOM 55 CD1 TRP A 4 -8.970 -10.555 1.629 1.00 4.88 C ATOM 56 CD2 TRP A 4 -6.948 -9.999 0.848 1.00 4.39 C ATOM 57 NE1 TRP A 4 -8.208 -11.698 1.582 1.00 5.49 N ATOM 58 CE2 TRP A 4 -6.963 -11.382 1.104 1.00 5.30 C ATOM 59 CE3 TRP A 4 -5.782 -9.417 0.347 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -5.854 -12.192 0.877 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -4.681 -10.222 0.121 1.00 5.05 C ATOM 62 CH2 TRP A 4 -4.724 -11.597 0.386 1.00 5.96 C ATOM 0 H TRP A 4 -7.933 -9.166 -1.104 1.00 3.05 H new ATOM 0 HA TRP A 4 -10.205 -7.530 -0.341 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -7.892 -7.412 1.429 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -9.537 -7.914 1.764 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -9.996 -10.508 1.964 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -8.519 -12.630 1.858 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -5.741 -8.358 0.140 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -5.884 -13.252 1.081 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -3.773 -9.784 -0.266 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -3.847 -12.200 0.199 1.00 5.96 H new ATOM 73 N CYS A 5 -7.273 -6.298 -1.176 1.00 1.69 N ATOM 74 CA CYS A 5 -6.564 -5.075 -1.532 1.00 1.14 C ATOM 75 C CYS A 5 -7.250 -4.378 -2.701 1.00 0.86 C ATOM 76 O CYS A 5 -7.549 -3.185 -2.638 1.00 0.68 O ATOM 77 CB CYS A 5 -5.111 -5.390 -1.891 1.00 1.09 C ATOM 78 SG CYS A 5 -4.123 -6.029 -0.500 1.00 1.14 S ATOM 0 H CYS A 5 -6.757 -7.156 -1.368 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.579 -4.407 -0.671 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -5.098 -6.122 -2.698 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.638 -4.485 -2.273 1.00 1.09 H new ATOM 83 N TRP A 6 -7.499 -5.131 -3.767 1.00 0.95 N ATOM 84 CA TRP A 6 -8.151 -4.588 -4.952 1.00 0.86 C ATOM 85 C TRP A 6 -9.565 -4.121 -4.629 1.00 0.57 C ATOM 86 O TRP A 6 -10.081 -3.194 -5.254 1.00 0.56 O ATOM 87 CB TRP A 6 -8.187 -5.635 -6.066 1.00 1.11 C ATOM 88 CG TRP A 6 -7.358 -5.263 -7.256 1.00 1.53 C ATOM 89 CD1 TRP A 6 -6.266 -5.927 -7.735 1.00 2.18 C ATOM 90 CD2 TRP A 6 -7.553 -4.136 -8.118 1.00 2.18 C ATOM 91 NE1 TRP A 6 -5.769 -5.282 -8.841 1.00 3.07 N ATOM 92 CE2 TRP A 6 -6.543 -4.181 -9.097 1.00 3.13 C ATOM 93 CE3 TRP A 6 -8.485 -3.095 -8.158 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -6.439 -3.223 -10.103 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -8.381 -2.146 -9.157 1.00 3.40 C ATOM 96 CH2 TRP A 6 -7.365 -2.215 -10.118 1.00 4.20 C ATOM 0 H TRP A 6 -7.259 -6.120 -3.834 1.00 0.95 H new ATOM 0 HA TRP A 6 -7.574 -3.728 -5.292 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.835 -6.588 -5.671 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -9.219 -5.783 -6.383 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -5.853 -6.828 -7.307 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -4.956 -5.575 -9.383 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -9.272 -3.034 -7.421 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -5.656 -3.274 -10.845 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -9.096 -1.337 -9.197 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -7.311 -1.458 -10.886 1.00 4.20 H new ATOM 107 N TYR A 7 -10.188 -4.764 -3.647 1.00 0.53 N ATOM 108 CA TYR A 7 -11.541 -4.408 -3.241 1.00 0.52 C ATOM 109 C TYR A 7 -11.558 -3.030 -2.589 1.00 0.46 C ATOM 110 O TYR A 7 -12.417 -2.201 -2.888 1.00 0.63 O ATOM 111 CB TYR A 7 -12.100 -5.455 -2.275 1.00 0.77 C ATOM 112 CG TYR A 7 -13.428 -5.068 -1.666 1.00 1.25 C ATOM 113 CD1 TYR A 7 -13.498 -4.106 -0.669 1.00 2.15 C ATOM 114 CD2 TYR A 7 -14.611 -5.662 -2.090 1.00 1.59 C ATOM 115 CE1 TYR A 7 -14.709 -3.744 -0.109 1.00 2.81 C ATOM 116 CE2 TYR A 7 -15.825 -5.307 -1.536 1.00 2.18 C ATOM 117 CZ TYR A 7 -15.869 -4.348 -0.546 1.00 2.65 C ATOM 118 OH TYR A 7 -17.077 -3.991 0.009 1.00 3.39 O ATOM 0 H TYR A 7 -9.777 -5.534 -3.118 1.00 0.53 H new ATOM 0 HA TYR A 7 -12.171 -4.380 -4.130 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -12.214 -6.401 -2.804 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.378 -5.622 -1.476 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -12.591 -3.632 -0.324 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -14.580 -6.413 -2.865 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -14.746 -2.993 0.666 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -16.735 -5.778 -1.876 1.00 2.18 H new ATOM 0 HH TYR A 7 -17.796 -4.509 -0.411 1.00 3.39 H new ATOM 128 N THR A 8 -10.598 -2.791 -1.702 1.00 0.49 N ATOM 129 CA THR A 8 -10.497 -1.512 -1.013 1.00 0.58 C ATOM 130 C THR A 8 -10.276 -0.381 -2.015 1.00 0.50 C ATOM 131 O THR A 8 -10.895 0.678 -1.916 1.00 0.71 O ATOM 132 CB THR A 8 -9.359 -1.554 0.015 1.00 0.75 C ATOM 133 OG1 THR A 8 -9.701 -2.401 1.097 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.003 -0.199 0.594 1.00 0.82 C ATOM 0 H THR A 8 -9.879 -3.467 -1.444 1.00 0.49 H new ATOM 0 HA THR A 8 -11.433 -1.323 -0.487 1.00 0.58 H new ATOM 0 HB THR A 8 -8.495 -1.927 -0.535 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.435 -3.321 0.889 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.191 -0.312 1.312 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.688 0.468 -0.208 1.00 0.82 H new ATOM 0 HG23 THR A 8 -9.874 0.223 1.095 1.00 0.82 H new ATOM 142 N LEU A 9 -9.391 -0.614 -2.979 1.00 0.36 N ATOM 143 CA LEU A 9 -9.094 0.384 -3.999 1.00 0.51 C ATOM 144 C LEU A 9 -10.244 0.511 -4.992 1.00 0.64 C ATOM 145 O LEU A 9 -10.553 1.605 -5.462 1.00 0.85 O ATOM 146 CB LEU A 9 -7.807 0.013 -4.738 1.00 0.70 C ATOM 147 CG LEU A 9 -6.516 0.423 -4.029 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.497 -0.107 -2.605 1.00 1.80 C ATOM 149 CD2 LEU A 9 -5.304 -0.076 -4.803 1.00 2.06 C ATOM 0 H LEU A 9 -8.868 -1.484 -3.075 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.961 1.346 -3.504 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.792 -1.066 -4.893 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.825 0.476 -5.724 1.00 0.70 H new ATOM 0 HG LEU A 9 -6.475 1.511 -3.989 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.570 0.195 -2.117 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -7.346 0.298 -2.055 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -6.561 -1.195 -2.621 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -4.393 0.224 -4.285 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -5.340 -1.163 -4.874 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -5.310 0.353 -5.805 1.00 2.06 H new ATOM 161 N ALA A 10 -10.874 -0.616 -5.308 1.00 0.62 N ATOM 162 CA ALA A 10 -11.989 -0.631 -6.246 1.00 0.86 C ATOM 163 C ALA A 10 -13.200 0.101 -5.677 1.00 1.01 C ATOM 164 O ALA A 10 -14.026 0.627 -6.423 1.00 1.28 O ATOM 165 CB ALA A 10 -12.355 -2.063 -6.605 1.00 0.88 C ATOM 0 H ALA A 10 -10.631 -1.531 -4.928 1.00 0.62 H new ATOM 0 HA ALA A 10 -11.677 -0.108 -7.150 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -13.189 -2.060 -7.306 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.497 -2.554 -7.064 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.642 -2.603 -5.702 1.00 0.88 H new ATOM 171 N MET A 11 -13.301 0.132 -4.351 1.00 0.97 N ATOM 172 CA MET A 11 -14.414 0.800 -3.686 1.00 1.25 C ATOM 173 C MET A 11 -13.925 1.991 -2.869 1.00 1.40 C ATOM 174 O MET A 11 -14.413 2.243 -1.767 1.00 1.84 O ATOM 175 CB MET A 11 -15.159 -0.182 -2.780 1.00 1.39 C ATOM 176 CG MET A 11 -16.120 -1.091 -3.529 1.00 2.07 C ATOM 177 SD MET A 11 -17.846 -0.618 -3.308 1.00 2.63 S ATOM 178 CE MET A 11 -18.204 0.110 -4.905 1.00 3.15 C ATOM 0 H MET A 11 -12.627 -0.297 -3.717 1.00 0.97 H new ATOM 0 HA MET A 11 -15.096 1.164 -4.454 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.432 -0.795 -2.248 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.714 0.379 -2.028 1.00 1.39 H new ATOM 0 HG2 MET A 11 -15.876 -1.073 -4.591 1.00 2.07 H new ATOM 0 HG3 MET A 11 -15.983 -2.117 -3.188 1.00 2.07 H new ATOM 0 HE1 MET A 11 -19.239 0.452 -4.925 1.00 3.15 H new ATOM 0 HE2 MET A 11 -17.539 0.956 -5.077 1.00 3.15 H new ATOM 0 HE3 MET A 11 -18.053 -0.635 -5.686 1.00 3.15 H new ATOM 188 N CYS A 12 -12.959 2.724 -3.416 1.00 1.19 N ATOM 189 CA CYS A 12 -12.406 3.888 -2.734 1.00 1.37 C ATOM 190 C CYS A 12 -12.886 5.183 -3.388 1.00 1.77 C ATOM 191 O CYS A 12 -13.877 5.773 -2.959 1.00 2.20 O ATOM 192 CB CYS A 12 -10.878 3.830 -2.739 1.00 1.23 C ATOM 193 SG CYS A 12 -10.148 3.368 -1.135 1.00 1.13 S ATOM 0 H CYS A 12 -12.544 2.532 -4.328 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.757 3.875 -1.702 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.554 3.113 -3.494 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -10.489 4.804 -3.037 1.00 1.23 H new ATOM 198 N GLY A 13 -12.180 5.619 -4.427 1.00 2.22 N ATOM 199 CA GLY A 13 -12.554 6.839 -5.120 1.00 2.68 C ATOM 200 C GLY A 13 -12.823 7.992 -4.171 1.00 2.90 C ATOM 201 O GLY A 13 -13.653 8.857 -4.455 1.00 3.39 O ATOM 0 H GLY A 13 -11.356 5.149 -4.801 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -11.758 7.119 -5.809 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -13.444 6.653 -5.721 1.00 2.68 H new ATOM 205 N ALA A 14 -12.123 8.005 -3.042 1.00 2.98 N ATOM 206 CA ALA A 14 -12.292 9.061 -2.050 1.00 3.53 C ATOM 207 C ALA A 14 -11.152 10.071 -2.120 1.00 3.27 C ATOM 208 O ALA A 14 -10.184 9.881 -2.856 1.00 3.62 O ATOM 209 CB ALA A 14 -12.384 8.462 -0.654 1.00 4.39 C ATOM 0 H ALA A 14 -11.433 7.297 -2.791 1.00 2.98 H new ATOM 0 HA ALA A 14 -13.221 9.587 -2.271 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -12.510 9.261 0.077 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -13.238 7.786 -0.604 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -11.470 7.910 -0.434 1.00 4.39 H new ATOM 215 N GLY A 15 -11.276 11.148 -1.349 1.00 3.16 N ATOM 216 CA GLY A 15 -10.250 12.174 -1.335 1.00 3.15 C ATOM 217 C GLY A 15 -9.239 11.969 -0.223 1.00 2.57 C ATOM 218 O GLY A 15 -8.924 10.833 0.135 1.00 2.77 O ATOM 0 H GLY A 15 -12.069 11.328 -0.734 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -9.733 12.180 -2.295 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -10.719 13.151 -1.220 1.00 3.15 H new ATOM 222 N TYR A 16 -8.730 13.068 0.325 1.00 2.43 N ATOM 223 CA TYR A 16 -7.749 13.003 1.405 1.00 2.32 C ATOM 224 C TYR A 16 -8.207 12.048 2.502 1.00 1.87 C ATOM 225 O TYR A 16 -9.334 12.142 2.990 1.00 2.48 O ATOM 226 CB TYR A 16 -7.514 14.395 1.994 1.00 3.19 C ATOM 227 CG TYR A 16 -8.759 15.022 2.582 1.00 4.03 C ATOM 228 CD1 TYR A 16 -9.125 14.782 3.900 1.00 4.58 C ATOM 229 CD2 TYR A 16 -9.567 15.855 1.817 1.00 4.63 C ATOM 230 CE1 TYR A 16 -10.262 15.355 4.441 1.00 5.66 C ATOM 231 CE2 TYR A 16 -10.706 16.431 2.352 1.00 5.66 C ATOM 232 CZ TYR A 16 -11.049 16.175 3.664 1.00 6.16 C ATOM 233 OH TYR A 16 -12.180 16.749 4.198 1.00 7.33 O ATOM 0 H TYR A 16 -8.980 14.015 0.040 1.00 2.43 H new ATOM 0 HA TYR A 16 -6.814 12.628 0.988 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -6.750 14.328 2.769 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -7.121 15.048 1.215 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -8.512 14.138 4.513 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -9.302 16.056 0.789 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -10.531 15.160 5.469 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -11.323 17.078 1.746 1.00 5.66 H new ATOM 0 HH TYR A 16 -12.620 17.299 3.517 1.00 7.33 H new ATOM 243 N ASP A 17 -7.329 11.127 2.884 1.00 1.46 N ATOM 244 CA ASP A 17 -7.645 10.154 3.923 1.00 1.20 C ATOM 245 C ASP A 17 -8.914 9.383 3.574 1.00 1.19 C ATOM 246 O ASP A 17 -9.924 9.482 4.271 1.00 1.55 O ATOM 247 CB ASP A 17 -7.811 10.852 5.273 1.00 1.67 C ATOM 248 CG ASP A 17 -7.745 9.883 6.436 1.00 2.26 C ATOM 249 OD1 ASP A 17 -8.255 8.751 6.295 1.00 2.92 O ATOM 250 OD2 ASP A 17 -7.183 10.254 7.488 1.00 2.70 O ATOM 0 H ASP A 17 -6.393 11.034 2.490 1.00 1.46 H new ATOM 0 HA ASP A 17 -6.818 9.447 3.990 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -7.032 11.606 5.387 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -8.767 11.375 5.293 1.00 1.67 H new ATOM 255 N SER A 18 -8.854 8.618 2.489 1.00 1.48 N ATOM 256 CA SER A 18 -9.997 7.831 2.043 1.00 2.08 C ATOM 257 C SER A 18 -10.577 7.008 3.190 1.00 1.51 C ATOM 258 O SER A 18 -11.779 6.744 3.231 1.00 1.78 O ATOM 259 CB SER A 18 -9.586 6.907 0.895 1.00 2.99 C ATOM 260 OG SER A 18 -9.458 7.652 -0.316 1.00 3.78 O ATOM 0 H SER A 18 -8.025 8.527 1.902 1.00 1.48 H new ATOM 0 HA SER A 18 -10.765 8.520 1.692 1.00 2.08 H new ATOM 0 HB2 SER A 18 -8.641 6.419 1.132 1.00 2.99 H new ATOM 0 HB3 SER A 18 -10.329 6.119 0.769 1.00 2.99 H new ATOM 0 HG SER A 18 -9.270 8.590 -0.105 1.00 3.78 H new ATOM 265 N GLY A 19 -9.716 6.606 4.118 1.00 0.91 N ATOM 266 CA GLY A 19 -10.162 5.816 5.250 1.00 0.58 C ATOM 267 C GLY A 19 -9.919 4.334 5.053 1.00 0.47 C ATOM 268 O GLY A 19 -9.352 3.670 5.920 1.00 0.76 O ATOM 0 H GLY A 19 -8.717 6.813 4.107 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.644 6.150 6.149 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.226 5.988 5.413 1.00 0.58 H new ATOM 272 N THR A 20 -10.346 3.816 3.908 1.00 0.54 N ATOM 273 CA THR A 20 -10.171 2.402 3.595 1.00 0.59 C ATOM 274 C THR A 20 -8.835 2.162 2.901 1.00 0.47 C ATOM 275 O THR A 20 -8.066 1.287 3.300 1.00 0.57 O ATOM 276 CB THR A 20 -11.315 1.910 2.706 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.478 2.695 2.903 1.00 1.07 O ATOM 278 CG2 THR A 20 -11.689 0.465 2.956 1.00 1.11 C ATOM 0 H THR A 20 -10.816 4.354 3.180 1.00 0.54 H new ATOM 0 HA THR A 20 -10.181 1.843 4.531 1.00 0.59 H new ATOM 0 HB THR A 20 -10.945 2.001 1.685 1.00 0.90 H new ATOM 0 HG1 THR A 20 -13.197 2.365 2.324 1.00 1.07 H new ATOM 0 HG21 THR A 20 -12.506 0.181 2.293 1.00 1.11 H new ATOM 0 HG22 THR A 20 -10.826 -0.173 2.763 1.00 1.11 H new ATOM 0 HG23 THR A 20 -12.004 0.345 3.992 1.00 1.11 H new ATOM 286 N CYS A 21 -8.565 2.943 1.859 1.00 0.52 N ATOM 287 CA CYS A 21 -7.322 2.814 1.107 1.00 0.61 C ATOM 288 C CYS A 21 -6.115 3.106 1.990 1.00 0.48 C ATOM 289 O CYS A 21 -5.199 2.293 2.095 1.00 0.66 O ATOM 290 CB CYS A 21 -7.329 3.761 -0.095 1.00 0.85 C ATOM 291 SG CYS A 21 -8.182 3.094 -1.560 1.00 1.24 S ATOM 0 H CYS A 21 -9.191 3.672 1.517 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.248 1.786 0.753 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -7.806 4.697 0.196 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -6.300 3.998 -0.363 1.00 0.85 H new ATOM 296 N ASP A 22 -6.118 4.272 2.624 1.00 0.34 N ATOM 297 CA ASP A 22 -5.020 4.671 3.497 1.00 0.44 C ATOM 298 C ASP A 22 -4.663 3.563 4.484 1.00 0.43 C ATOM 299 O ASP A 22 -3.535 3.495 4.972 1.00 0.67 O ATOM 300 CB ASP A 22 -5.384 5.948 4.256 1.00 0.61 C ATOM 301 CG ASP A 22 -4.298 7.002 4.172 1.00 1.06 C ATOM 302 OD1 ASP A 22 -3.702 7.153 3.085 1.00 1.67 O ATOM 303 OD2 ASP A 22 -4.043 7.675 5.193 1.00 1.39 O ATOM 0 H ASP A 22 -6.869 4.959 2.550 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.149 4.861 2.870 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.312 6.354 3.854 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.570 5.705 5.302 1.00 0.61 H new ATOM 308 N TYR A 23 -5.628 2.699 4.779 1.00 0.36 N ATOM 309 CA TYR A 23 -5.408 1.600 5.713 1.00 0.52 C ATOM 310 C TYR A 23 -5.050 0.310 4.980 1.00 0.51 C ATOM 311 O TYR A 23 -3.988 -0.271 5.208 1.00 0.64 O ATOM 312 CB TYR A 23 -6.652 1.381 6.573 1.00 0.74 C ATOM 313 CG TYR A 23 -6.339 0.939 7.984 1.00 1.01 C ATOM 314 CD1 TYR A 23 -5.477 1.674 8.789 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.906 -0.214 8.513 1.00 1.36 C ATOM 316 CE1 TYR A 23 -5.190 1.273 10.080 1.00 1.68 C ATOM 317 CE2 TYR A 23 -6.625 -0.621 9.802 1.00 1.64 C ATOM 318 CZ TYR A 23 -5.756 0.127 10.579 1.00 1.66 C ATOM 319 OH TYR A 23 -5.485 -0.277 11.866 1.00 2.01 O ATOM 0 H TYR A 23 -6.568 2.738 4.386 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.569 1.870 6.354 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -7.226 2.307 6.610 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -7.285 0.632 6.098 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -5.024 2.574 8.399 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -7.578 -0.802 7.905 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -4.523 1.860 10.694 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -7.079 -1.516 10.201 1.00 1.64 H new ATOM 0 HH TYR A 23 -5.969 -1.107 12.057 1.00 2.01 H new ATOM 329 N MET A 24 -5.945 -0.139 4.106 1.00 0.59 N ATOM 330 CA MET A 24 -5.726 -1.364 3.348 1.00 0.77 C ATOM 331 C MET A 24 -4.540 -1.219 2.399 1.00 0.65 C ATOM 332 O MET A 24 -3.692 -2.108 2.309 1.00 0.72 O ATOM 333 CB MET A 24 -6.985 -1.723 2.558 1.00 1.07 C ATOM 334 CG MET A 24 -7.688 -2.968 3.069 1.00 1.89 C ATOM 335 SD MET A 24 -7.290 -4.444 2.114 1.00 2.84 S ATOM 336 CE MET A 24 -7.684 -5.727 3.299 1.00 3.89 C ATOM 0 H MET A 24 -6.829 0.328 3.906 1.00 0.59 H new ATOM 0 HA MET A 24 -5.502 -2.164 4.054 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.679 -0.883 2.595 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.718 -1.870 1.512 1.00 1.07 H new ATOM 0 HG2 MET A 24 -7.414 -3.131 4.111 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.766 -2.806 3.045 1.00 1.89 H new ATOM 0 HE1 MET A 24 -6.954 -6.533 3.219 1.00 3.89 H new ATOM 0 HE2 MET A 24 -7.657 -5.312 4.307 1.00 3.89 H new ATOM 0 HE3 MET A 24 -8.681 -6.118 3.094 1.00 3.89 H new ATOM 346 N TYR A 25 -4.485 -0.094 1.695 1.00 0.67 N ATOM 347 CA TYR A 25 -3.403 0.170 0.756 1.00 0.82 C ATOM 348 C TYR A 25 -2.051 0.126 1.460 1.00 0.67 C ATOM 349 O TYR A 25 -1.202 -0.707 1.147 1.00 0.70 O ATOM 350 CB TYR A 25 -3.602 1.537 0.098 1.00 1.04 C ATOM 351 CG TYR A 25 -2.927 1.674 -1.248 1.00 1.51 C ATOM 352 CD1 TYR A 25 -1.585 1.355 -1.411 1.00 1.87 C ATOM 353 CD2 TYR A 25 -3.634 2.124 -2.355 1.00 1.93 C ATOM 354 CE1 TYR A 25 -0.967 1.481 -2.640 1.00 2.36 C ATOM 355 CE2 TYR A 25 -3.023 2.252 -3.587 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.690 1.929 -3.725 1.00 2.49 C ATOM 357 OH TYR A 25 -1.079 2.056 -4.951 1.00 3.00 O ATOM 0 H TYR A 25 -5.179 0.651 1.758 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.419 -0.605 -0.011 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.670 1.719 -0.022 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.220 2.309 0.765 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -1.016 1.003 -0.563 1.00 1.87 H new ATOM 0 HD2 TYR A 25 -4.679 2.378 -2.251 1.00 1.93 H new ATOM 0 HE1 TYR A 25 0.078 1.230 -2.750 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -3.587 2.604 -4.438 1.00 2.36 H new ATOM 0 HH TYR A 25 -1.729 2.382 -5.608 1.00 3.00 H new ATOM 367 N SER A 26 -1.863 1.034 2.411 1.00 0.66 N ATOM 368 CA SER A 26 -0.616 1.109 3.164 1.00 0.76 C ATOM 369 C SER A 26 -0.265 -0.239 3.790 1.00 0.64 C ATOM 370 O SER A 26 0.909 -0.570 3.953 1.00 0.98 O ATOM 371 CB SER A 26 -0.722 2.177 4.252 1.00 0.92 C ATOM 372 OG SER A 26 0.465 2.947 4.331 1.00 1.33 O ATOM 0 H SER A 26 -2.559 1.730 2.679 1.00 0.66 H new ATOM 0 HA SER A 26 0.180 1.379 2.470 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.569 2.830 4.043 1.00 0.92 H new ATOM 0 HB3 SER A 26 -0.915 1.702 5.214 1.00 0.92 H new ATOM 0 HG SER A 26 0.370 3.624 5.033 1.00 1.33 H new ATOM 378 N HIS A 27 -1.289 -1.011 4.143 1.00 0.38 N ATOM 379 CA HIS A 27 -1.080 -2.318 4.757 1.00 0.53 C ATOM 380 C HIS A 27 -0.771 -3.380 3.704 1.00 0.44 C ATOM 381 O HIS A 27 -0.065 -4.350 3.979 1.00 0.56 O ATOM 382 CB HIS A 27 -2.313 -2.730 5.565 1.00 0.80 C ATOM 383 CG HIS A 27 -2.053 -3.855 6.518 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.585 -3.663 7.801 1.00 1.97 N ATOM 385 CD2 HIS A 27 -2.196 -5.194 6.370 1.00 1.90 C ATOM 386 CE1 HIS A 27 -1.451 -4.834 8.399 1.00 2.28 C ATOM 387 NE2 HIS A 27 -1.815 -5.778 7.552 1.00 2.22 N ATOM 0 H HIS A 27 -2.268 -0.755 4.015 1.00 0.38 H new ATOM 0 HA HIS A 27 -0.223 -2.239 5.426 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.676 -1.868 6.124 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -3.107 -3.022 4.878 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -2.545 -5.707 5.486 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -1.103 -4.991 9.409 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -1.813 -6.780 7.745 1.00 2.22 H new ATOM 396 N CYS A 28 -1.302 -3.191 2.501 1.00 0.44 N ATOM 397 CA CYS A 28 -1.079 -4.136 1.412 1.00 0.55 C ATOM 398 C CYS A 28 0.337 -4.008 0.860 1.00 0.55 C ATOM 399 O CYS A 28 0.928 -4.988 0.406 1.00 0.81 O ATOM 400 CB CYS A 28 -2.098 -3.912 0.293 1.00 0.70 C ATOM 401 SG CYS A 28 -2.257 -5.314 -0.861 1.00 0.99 S ATOM 0 H CYS A 28 -1.889 -2.394 2.255 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.205 -5.143 1.810 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.072 -3.710 0.738 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -1.814 -3.023 -0.270 1.00 0.70 H new ATOM 406 N PHE A 29 0.878 -2.794 0.902 1.00 0.57 N ATOM 407 CA PHE A 29 2.227 -2.542 0.406 1.00 0.80 C ATOM 408 C PHE A 29 3.152 -2.113 1.540 1.00 1.35 C ATOM 409 O PHE A 29 3.971 -1.208 1.378 1.00 2.07 O ATOM 410 CB PHE A 29 2.201 -1.465 -0.680 1.00 1.15 C ATOM 411 CG PHE A 29 1.837 -1.994 -2.039 1.00 1.54 C ATOM 412 CD1 PHE A 29 2.808 -2.523 -2.875 1.00 1.95 C ATOM 413 CD2 PHE A 29 0.523 -1.964 -2.478 1.00 2.07 C ATOM 414 CE1 PHE A 29 2.474 -3.010 -4.125 1.00 2.52 C ATOM 415 CE2 PHE A 29 0.184 -2.450 -3.727 1.00 2.69 C ATOM 416 CZ PHE A 29 1.160 -2.974 -4.551 1.00 2.80 C ATOM 0 H PHE A 29 0.404 -1.971 1.274 1.00 0.57 H new ATOM 0 HA PHE A 29 2.609 -3.469 -0.020 1.00 0.80 H new ATOM 0 HB2 PHE A 29 1.487 -0.691 -0.397 1.00 1.15 H new ATOM 0 HB3 PHE A 29 3.181 -0.990 -0.734 1.00 1.15 H new ATOM 0 HD1 PHE A 29 3.836 -2.555 -2.546 1.00 1.95 H new ATOM 0 HD2 PHE A 29 -0.245 -1.556 -1.837 1.00 2.07 H new ATOM 0 HE1 PHE A 29 3.240 -3.418 -4.768 1.00 2.52 H new ATOM 0 HE2 PHE A 29 -0.844 -2.420 -4.058 1.00 2.69 H new ATOM 0 HZ PHE A 29 0.897 -3.355 -5.527 1.00 2.80 H new