USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 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 100:sc= -1.3 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= 0.0382 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 74:sc= 1.08 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0028) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 3 -4.790 -10.374 -2.629 1.00 4.04 N ATOM 40 CA ALA A 3 -4.574 -8.979 -2.263 1.00 3.43 C ATOM 41 C ALA A 3 -5.890 -8.209 -2.269 1.00 3.08 C ATOM 42 O ALA A 3 -6.090 -7.307 -3.082 1.00 3.14 O ATOM 43 CB ALA A 3 -3.576 -8.330 -3.208 1.00 3.37 C ATOM 0 HA ALA A 3 -4.165 -8.951 -1.253 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -3.426 -7.289 -2.921 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -2.626 -8.861 -3.155 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -3.959 -8.373 -4.228 1.00 3.37 H new ATOM 49 N TRP A 4 -6.787 -8.578 -1.360 1.00 3.05 N ATOM 50 CA TRP A 4 -8.093 -7.934 -1.256 1.00 2.95 C ATOM 51 C TRP A 4 -7.968 -6.416 -1.179 1.00 2.18 C ATOM 52 O TRP A 4 -8.911 -5.691 -1.496 1.00 2.12 O ATOM 53 CB TRP A 4 -8.840 -8.456 -0.027 1.00 3.69 C ATOM 54 CG TRP A 4 -10.291 -8.718 -0.280 1.00 4.16 C ATOM 55 CD1 TRP A 4 -10.819 -9.778 -0.951 1.00 4.88 C ATOM 56 CD2 TRP A 4 -11.399 -7.910 0.135 1.00 4.39 C ATOM 57 NE1 TRP A 4 -12.191 -9.682 -0.983 1.00 5.49 N ATOM 58 CE2 TRP A 4 -12.570 -8.543 -0.323 1.00 5.30 C ATOM 59 CE3 TRP A 4 -11.513 -6.714 0.849 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -13.839 -8.018 -0.089 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -12.774 -6.195 1.080 1.00 5.05 C ATOM 62 CH2 TRP A 4 -13.922 -6.846 0.613 1.00 5.96 C ATOM 0 H TRP A 4 -6.633 -9.324 -0.681 1.00 3.05 H new ATOM 0 HA TRP A 4 -8.655 -8.179 -2.157 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -8.366 -9.377 0.313 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -8.745 -7.731 0.782 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -10.244 -10.578 -1.394 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -12.823 -10.350 -1.426 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -10.633 -6.205 1.213 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -14.726 -8.518 -0.449 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -12.875 -5.271 1.630 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -14.892 -6.415 0.811 1.00 5.96 H new ATOM 73 N CYS A 5 -6.805 -5.933 -0.750 1.00 1.69 N ATOM 74 CA CYS A 5 -6.577 -4.493 -0.629 1.00 1.14 C ATOM 75 C CYS A 5 -7.064 -3.744 -1.870 1.00 0.86 C ATOM 76 O CYS A 5 -7.819 -2.779 -1.763 1.00 0.68 O ATOM 77 CB CYS A 5 -5.094 -4.199 -0.386 1.00 1.09 C ATOM 78 SG CYS A 5 -3.950 -5.291 -1.295 1.00 1.14 S ATOM 0 H CYS A 5 -6.009 -6.512 -0.481 1.00 1.69 H new ATOM 0 HA CYS A 5 -7.152 -4.141 0.227 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.890 -3.166 -0.667 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.889 -4.286 0.681 1.00 1.09 H new ATOM 83 N TRP A 6 -6.633 -4.191 -3.044 1.00 0.95 N ATOM 84 CA TRP A 6 -7.039 -3.551 -4.287 1.00 0.86 C ATOM 85 C TRP A 6 -8.564 -3.464 -4.374 1.00 0.57 C ATOM 86 O TRP A 6 -9.114 -2.473 -4.855 1.00 0.56 O ATOM 87 CB TRP A 6 -6.433 -4.288 -5.498 1.00 1.11 C ATOM 88 CG TRP A 6 -7.350 -5.269 -6.164 1.00 1.53 C ATOM 89 CD1 TRP A 6 -7.770 -6.458 -5.661 1.00 2.18 C ATOM 90 CD2 TRP A 6 -7.966 -5.129 -7.445 1.00 2.18 C ATOM 91 NE1 TRP A 6 -8.603 -7.083 -6.559 1.00 3.07 N ATOM 92 CE2 TRP A 6 -8.740 -6.283 -7.664 1.00 3.13 C ATOM 93 CE3 TRP A 6 -7.933 -4.140 -8.428 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -9.475 -6.473 -8.832 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -8.663 -4.328 -9.587 1.00 3.40 C ATOM 96 CH2 TRP A 6 -9.425 -5.488 -9.780 1.00 4.20 C ATOM 0 H TRP A 6 -6.007 -4.988 -3.160 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.654 -2.531 -4.301 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -6.119 -3.549 -6.235 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -5.536 -4.815 -5.173 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -7.491 -6.855 -4.696 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -9.046 -7.992 -6.425 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -7.348 -3.243 -8.286 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -10.063 -7.366 -8.984 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -8.646 -3.569 -10.355 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -9.984 -5.607 -10.696 1.00 4.20 H new ATOM 107 N TYR A 7 -9.236 -4.507 -3.898 1.00 0.53 N ATOM 108 CA TYR A 7 -10.692 -4.549 -3.914 1.00 0.52 C ATOM 109 C TYR A 7 -11.270 -3.338 -3.194 1.00 0.46 C ATOM 110 O TYR A 7 -12.235 -2.730 -3.654 1.00 0.63 O ATOM 111 CB TYR A 7 -11.197 -5.836 -3.261 1.00 0.77 C ATOM 112 CG TYR A 7 -12.046 -6.685 -4.178 1.00 1.25 C ATOM 113 CD1 TYR A 7 -11.737 -6.796 -5.526 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.153 -7.372 -3.698 1.00 1.59 C ATOM 115 CE1 TYR A 7 -12.508 -7.571 -6.372 1.00 2.81 C ATOM 116 CE2 TYR A 7 -13.929 -8.150 -4.536 1.00 2.18 C ATOM 117 CZ TYR A 7 -13.602 -8.245 -5.873 1.00 2.65 C ATOM 118 OH TYR A 7 -14.372 -9.018 -6.712 1.00 3.39 O ATOM 0 H TYR A 7 -8.795 -5.334 -3.496 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.022 -4.529 -4.953 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -10.342 -6.422 -2.924 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.778 -5.581 -2.375 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -10.881 -6.269 -5.920 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.412 -7.297 -2.652 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -12.254 -7.648 -7.419 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -14.786 -8.680 -4.147 1.00 2.18 H new ATOM 0 HH TYR A 7 -15.103 -9.426 -6.202 1.00 3.39 H new ATOM 128 N THR A 8 -10.666 -2.988 -2.063 1.00 0.49 N ATOM 129 CA THR A 8 -11.119 -1.843 -1.285 1.00 0.58 C ATOM 130 C THR A 8 -11.003 -0.567 -2.113 1.00 0.50 C ATOM 131 O THR A 8 -11.850 0.324 -2.028 1.00 0.71 O ATOM 132 CB THR A 8 -10.324 -1.734 0.030 1.00 0.75 C ATOM 133 OG1 THR A 8 -11.118 -1.143 1.042 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.038 -0.929 -0.062 1.00 0.82 C ATOM 0 H THR A 8 -9.865 -3.479 -1.667 1.00 0.49 H new ATOM 0 HA THR A 8 -12.168 -1.984 -1.026 1.00 0.58 H new ATOM 0 HB THR A 8 -10.053 -2.763 0.264 1.00 0.75 H new ATOM 0 HG1 THR A 8 -11.478 -1.843 1.626 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.550 -0.910 0.913 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.372 -1.389 -0.792 1.00 0.82 H new ATOM 0 HG23 THR A 8 -9.268 0.090 -0.373 1.00 0.82 H new ATOM 142 N LEU A 9 -9.950 -0.495 -2.920 1.00 0.36 N ATOM 143 CA LEU A 9 -9.721 0.664 -3.775 1.00 0.51 C ATOM 144 C LEU A 9 -10.793 0.755 -4.855 1.00 0.64 C ATOM 145 O LEU A 9 -11.220 1.846 -5.231 1.00 0.85 O ATOM 146 CB LEU A 9 -8.336 0.586 -4.418 1.00 0.70 C ATOM 147 CG LEU A 9 -7.206 1.200 -3.592 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.894 0.326 -2.388 1.00 1.80 C ATOM 149 CD2 LEU A 9 -5.965 1.394 -4.451 1.00 2.06 C ATOM 0 H LEU A 9 -9.242 -1.225 -3.000 1.00 0.36 H new ATOM 0 HA LEU A 9 -9.773 1.560 -3.156 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -8.099 -0.461 -4.609 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -8.372 1.087 -5.386 1.00 0.70 H new ATOM 0 HG LEU A 9 -7.530 2.177 -3.232 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -6.087 0.777 -1.810 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -7.782 0.237 -1.763 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -6.588 -0.664 -2.726 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.170 1.832 -3.848 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -5.637 0.430 -4.839 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.198 2.059 -5.282 1.00 2.06 H new ATOM 161 N ALA A 10 -11.227 -0.401 -5.346 1.00 0.62 N ATOM 162 CA ALA A 10 -12.254 -0.454 -6.379 1.00 0.86 C ATOM 163 C ALA A 10 -13.578 0.082 -5.848 1.00 1.01 C ATOM 164 O ALA A 10 -14.307 0.781 -6.552 1.00 1.28 O ATOM 165 CB ALA A 10 -12.421 -1.878 -6.886 1.00 0.88 C ATOM 0 H ALA A 10 -10.884 -1.313 -5.045 1.00 0.62 H new ATOM 0 HA ALA A 10 -11.939 0.176 -7.211 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -13.191 -1.902 -7.657 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.478 -2.228 -7.305 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.714 -2.526 -6.060 1.00 0.88 H new ATOM 171 N MET A 11 -13.878 -0.246 -4.595 1.00 0.97 N ATOM 172 CA MET A 11 -15.110 0.204 -3.958 1.00 1.25 C ATOM 173 C MET A 11 -14.960 1.624 -3.413 1.00 1.40 C ATOM 174 O MET A 11 -15.953 2.296 -3.132 1.00 1.84 O ATOM 175 CB MET A 11 -15.499 -0.748 -2.825 1.00 1.39 C ATOM 176 CG MET A 11 -15.522 -2.210 -3.237 1.00 2.07 C ATOM 177 SD MET A 11 -16.933 -3.106 -2.561 1.00 2.63 S ATOM 178 CE MET A 11 -16.123 -4.154 -1.357 1.00 3.15 C ATOM 0 H MET A 11 -13.283 -0.823 -4.000 1.00 0.97 H new ATOM 0 HA MET A 11 -15.897 0.206 -4.712 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.797 -0.623 -2.000 1.00 1.39 H new ATOM 0 HB3 MET A 11 -16.484 -0.470 -2.450 1.00 1.39 H new ATOM 0 HG2 MET A 11 -15.543 -2.276 -4.325 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.601 -2.690 -2.907 1.00 2.07 H new ATOM 0 HE1 MET A 11 -16.867 -4.771 -0.853 1.00 3.15 H new ATOM 0 HE2 MET A 11 -15.400 -4.796 -1.861 1.00 3.15 H new ATOM 0 HE3 MET A 11 -15.608 -3.534 -0.623 1.00 3.15 H new ATOM 188 N CYS A 12 -13.715 2.078 -3.265 1.00 1.19 N ATOM 189 CA CYS A 12 -13.441 3.416 -2.756 1.00 1.37 C ATOM 190 C CYS A 12 -14.310 4.460 -3.453 1.00 1.77 C ATOM 191 O CYS A 12 -15.020 4.149 -4.409 1.00 2.20 O ATOM 192 CB CYS A 12 -11.962 3.756 -2.951 1.00 1.23 C ATOM 193 SG CYS A 12 -11.112 4.300 -1.435 1.00 1.13 S ATOM 0 H CYS A 12 -12.881 1.536 -3.492 1.00 1.19 H new ATOM 0 HA CYS A 12 -13.680 3.430 -1.693 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -11.449 2.880 -3.347 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -11.878 4.541 -3.702 1.00 1.23 H new ATOM 198 N GLY A 13 -14.249 5.695 -2.969 1.00 2.22 N ATOM 199 CA GLY A 13 -15.037 6.761 -3.559 1.00 2.68 C ATOM 200 C GLY A 13 -14.358 8.112 -3.452 1.00 2.90 C ATOM 201 O GLY A 13 -13.938 8.684 -4.458 1.00 3.39 O ATOM 0 H GLY A 13 -13.669 5.977 -2.179 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -15.222 6.533 -4.609 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -16.008 6.806 -3.066 1.00 2.68 H new ATOM 205 N ALA A 14 -14.250 8.623 -2.230 1.00 2.98 N ATOM 206 CA ALA A 14 -13.618 9.916 -1.996 1.00 3.53 C ATOM 207 C ALA A 14 -12.259 9.995 -2.683 1.00 3.27 C ATOM 208 O ALA A 14 -11.780 9.012 -3.249 1.00 3.62 O ATOM 209 CB ALA A 14 -13.473 10.170 -0.503 1.00 4.39 C ATOM 0 H ALA A 14 -14.592 8.162 -1.387 1.00 2.98 H new ATOM 0 HA ALA A 14 -14.257 10.688 -2.424 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -13.000 11.139 -0.343 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -14.458 10.166 -0.036 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -12.857 9.388 -0.059 1.00 4.39 H new ATOM 215 N GLY A 15 -11.643 11.171 -2.631 1.00 3.16 N ATOM 216 CA GLY A 15 -10.345 11.357 -3.251 1.00 3.15 C ATOM 217 C GLY A 15 -9.281 10.459 -2.654 1.00 2.57 C ATOM 218 O GLY A 15 -9.440 9.238 -2.613 1.00 2.77 O ATOM 0 H GLY A 15 -12.020 11.999 -2.170 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -10.425 11.159 -4.320 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -10.040 12.398 -3.142 1.00 3.15 H new ATOM 222 N TYR A 16 -8.190 11.062 -2.192 1.00 2.43 N ATOM 223 CA TYR A 16 -7.094 10.309 -1.594 1.00 2.32 C ATOM 224 C TYR A 16 -7.015 10.559 -0.091 1.00 1.87 C ATOM 225 O TYR A 16 -7.390 11.627 0.391 1.00 2.48 O ATOM 226 CB TYR A 16 -5.769 10.686 -2.257 1.00 3.19 C ATOM 227 CG TYR A 16 -5.330 9.715 -3.330 1.00 4.03 C ATOM 228 CD1 TYR A 16 -5.315 8.346 -3.090 1.00 4.58 C ATOM 229 CD2 TYR A 16 -4.933 10.166 -4.583 1.00 4.63 C ATOM 230 CE1 TYR A 16 -4.915 7.455 -4.068 1.00 5.66 C ATOM 231 CE2 TYR A 16 -4.533 9.281 -5.566 1.00 5.66 C ATOM 232 CZ TYR A 16 -4.524 7.927 -5.303 1.00 6.16 C ATOM 233 OH TYR A 16 -4.126 7.043 -6.279 1.00 7.33 O ATOM 0 H TYR A 16 -8.042 12.071 -2.221 1.00 2.43 H new ATOM 0 HA TYR A 16 -7.285 9.248 -1.756 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -5.861 11.680 -2.694 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -4.994 10.745 -1.493 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -5.621 7.973 -2.124 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -4.937 11.226 -4.792 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -4.909 6.394 -3.866 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -4.229 9.648 -6.535 1.00 5.66 H new ATOM 0 HH TYR A 16 -3.884 7.538 -7.089 1.00 7.33 H new ATOM 243 N ASP A 17 -6.526 9.565 0.644 1.00 1.46 N ATOM 244 CA ASP A 17 -6.398 9.674 2.092 1.00 1.20 C ATOM 245 C ASP A 17 -7.766 9.830 2.749 1.00 1.19 C ATOM 246 O ASP A 17 -8.199 10.943 3.049 1.00 1.55 O ATOM 247 CB ASP A 17 -5.506 10.862 2.460 1.00 1.67 C ATOM 248 CG ASP A 17 -4.591 10.556 3.628 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.057 9.922 4.598 1.00 2.92 O ATOM 250 OD2 ASP A 17 -3.406 10.948 3.573 1.00 2.70 O ATOM 0 H ASP A 17 -6.212 8.674 0.259 1.00 1.46 H new ATOM 0 HA ASP A 17 -5.939 8.756 2.460 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -4.905 11.144 1.595 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -6.131 11.720 2.707 1.00 1.67 H new ATOM 255 N SER A 18 -8.440 8.708 2.970 1.00 1.48 N ATOM 256 CA SER A 18 -9.759 8.720 3.593 1.00 2.08 C ATOM 257 C SER A 18 -9.795 7.802 4.810 1.00 1.51 C ATOM 258 O SER A 18 -10.065 8.246 5.926 1.00 1.78 O ATOM 259 CB SER A 18 -10.827 8.292 2.585 1.00 2.99 C ATOM 260 OG SER A 18 -12.128 8.601 3.087 1.00 3.78 O ATOM 0 H SER A 18 -8.096 7.779 2.728 1.00 1.48 H new ATOM 0 HA SER A 18 -9.968 9.738 3.922 1.00 2.08 H new ATOM 0 HB2 SER A 18 -10.665 8.800 1.634 1.00 2.99 H new ATOM 0 HB3 SER A 18 -10.748 7.222 2.392 1.00 2.99 H new ATOM 0 HG SER A 18 -12.805 8.325 2.434 1.00 3.78 H new ATOM 265 N GLY A 19 -9.522 6.520 4.588 1.00 0.91 N ATOM 266 CA GLY A 19 -9.530 5.561 5.677 1.00 0.58 C ATOM 267 C GLY A 19 -9.132 4.169 5.231 1.00 0.47 C ATOM 268 O GLY A 19 -8.033 3.704 5.533 1.00 0.76 O ATOM 0 H GLY A 19 -9.296 6.129 3.674 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -8.847 5.897 6.457 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -10.526 5.526 6.118 1.00 0.58 H new ATOM 272 N THR A 20 -10.029 3.501 4.515 1.00 0.54 N ATOM 273 CA THR A 20 -9.770 2.149 4.029 1.00 0.59 C ATOM 274 C THR A 20 -8.692 2.151 2.950 1.00 0.47 C ATOM 275 O THR A 20 -7.663 1.490 3.088 1.00 0.57 O ATOM 276 CB THR A 20 -11.053 1.526 3.478 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.189 2.038 4.150 1.00 1.07 O ATOM 278 CG2 THR A 20 -11.088 0.018 3.602 1.00 1.11 C ATOM 0 H THR A 20 -10.943 3.873 4.257 1.00 0.54 H new ATOM 0 HA THR A 20 -9.415 1.554 4.870 1.00 0.59 H new ATOM 0 HB THR A 20 -11.069 1.788 2.420 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.999 1.628 3.782 1.00 1.07 H new ATOM 0 HG21 THR A 20 -12.025 -0.359 3.192 1.00 1.11 H new ATOM 0 HG22 THR A 20 -10.252 -0.412 3.051 1.00 1.11 H new ATOM 0 HG23 THR A 20 -11.012 -0.263 4.653 1.00 1.11 H new ATOM 286 N CYS A 21 -8.936 2.894 1.874 1.00 0.52 N ATOM 287 CA CYS A 21 -7.990 2.979 0.763 1.00 0.61 C ATOM 288 C CYS A 21 -6.555 3.149 1.259 1.00 0.48 C ATOM 289 O CYS A 21 -5.659 2.410 0.855 1.00 0.66 O ATOM 290 CB CYS A 21 -8.361 4.143 -0.158 1.00 0.85 C ATOM 291 SG CYS A 21 -9.211 3.636 -1.688 1.00 1.24 S ATOM 0 H CYS A 21 -9.783 3.448 1.747 1.00 0.52 H new ATOM 0 HA CYS A 21 -8.047 2.043 0.208 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -9.001 4.836 0.389 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.454 4.687 -0.422 1.00 0.85 H new ATOM 296 N ASP A 22 -6.346 4.125 2.135 1.00 0.34 N ATOM 297 CA ASP A 22 -5.018 4.387 2.680 1.00 0.44 C ATOM 298 C ASP A 22 -4.574 3.264 3.614 1.00 0.43 C ATOM 299 O ASP A 22 -3.502 2.686 3.437 1.00 0.67 O ATOM 300 CB ASP A 22 -5.006 5.722 3.430 1.00 0.61 C ATOM 301 CG ASP A 22 -4.315 6.820 2.646 1.00 1.06 C ATOM 302 OD1 ASP A 22 -4.492 6.869 1.410 1.00 1.67 O ATOM 303 OD2 ASP A 22 -3.595 7.630 3.266 1.00 1.39 O ATOM 0 H ASP A 22 -7.076 4.747 2.483 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.318 4.437 1.846 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.031 6.023 3.646 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -4.503 5.592 4.389 1.00 0.61 H new ATOM 308 N TYR A 23 -5.399 2.968 4.612 1.00 0.36 N ATOM 309 CA TYR A 23 -5.086 1.920 5.580 1.00 0.52 C ATOM 310 C TYR A 23 -4.851 0.575 4.897 1.00 0.51 C ATOM 311 O TYR A 23 -3.732 0.065 4.880 1.00 0.64 O ATOM 312 CB TYR A 23 -6.215 1.791 6.604 1.00 0.74 C ATOM 313 CG TYR A 23 -5.816 1.038 7.854 1.00 1.01 C ATOM 314 CD1 TYR A 23 -4.754 1.470 8.638 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.502 -0.104 8.250 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.386 0.786 9.781 1.00 1.68 C ATOM 317 CE2 TYR A 23 -6.140 -0.793 9.391 1.00 1.64 C ATOM 318 CZ TYR A 23 -5.082 -0.346 10.153 1.00 1.66 C ATOM 319 OH TYR A 23 -4.719 -1.030 11.290 1.00 2.01 O ATOM 0 H TYR A 23 -6.290 3.438 4.773 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.165 2.206 6.088 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.556 2.788 6.884 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -7.060 1.284 6.139 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -4.207 2.355 8.350 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -7.331 -0.458 7.656 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -3.558 1.136 10.380 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.684 -1.679 9.685 1.00 1.64 H new ATOM 0 HH TYR A 23 -5.310 -1.802 11.410 1.00 2.01 H new ATOM 329 N MET A 24 -5.916 0.000 4.344 1.00 0.59 N ATOM 330 CA MET A 24 -5.830 -1.289 3.670 1.00 0.77 C ATOM 331 C MET A 24 -4.645 -1.337 2.707 1.00 0.65 C ATOM 332 O MET A 24 -3.728 -2.140 2.877 1.00 0.72 O ATOM 333 CB MET A 24 -7.130 -1.570 2.921 1.00 1.07 C ATOM 334 CG MET A 24 -7.931 -2.726 3.499 1.00 1.89 C ATOM 335 SD MET A 24 -7.461 -4.323 2.805 1.00 2.84 S ATOM 336 CE MET A 24 -7.424 -5.336 4.282 1.00 3.89 C ATOM 0 H MET A 24 -6.850 0.409 4.351 1.00 0.59 H new ATOM 0 HA MET A 24 -5.675 -2.058 4.427 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.747 -0.671 2.932 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.899 -1.786 1.878 1.00 1.07 H new ATOM 0 HG2 MET A 24 -7.794 -2.751 4.580 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.992 -2.554 3.316 1.00 1.89 H new ATOM 0 HE1 MET A 24 -7.148 -6.356 4.016 1.00 3.89 H new ATOM 0 HE2 MET A 24 -6.692 -4.932 4.982 1.00 3.89 H new ATOM 0 HE3 MET A 24 -8.409 -5.336 4.748 1.00 3.89 H new ATOM 346 N TYR A 25 -4.670 -0.474 1.697 1.00 0.67 N ATOM 347 CA TYR A 25 -3.597 -0.423 0.709 1.00 0.82 C ATOM 348 C TYR A 25 -2.235 -0.321 1.383 1.00 0.67 C ATOM 349 O TYR A 25 -1.398 -1.215 1.257 1.00 0.70 O ATOM 350 CB TYR A 25 -3.794 0.768 -0.227 1.00 1.04 C ATOM 351 CG TYR A 25 -3.037 0.644 -1.531 1.00 1.51 C ATOM 352 CD1 TYR A 25 -3.038 -0.547 -2.246 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.325 1.718 -2.048 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.349 -0.664 -3.438 1.00 2.36 C ATOM 355 CE2 TYR A 25 -1.633 1.610 -3.240 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.643 0.416 -3.927 1.00 2.49 C ATOM 357 OH TYR A 25 -0.962 0.305 -5.118 1.00 3.00 O ATOM 0 H TYR A 25 -5.420 0.199 1.541 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.631 -1.347 0.132 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.857 0.878 -0.442 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.476 1.677 0.283 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.586 -1.395 -1.864 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -2.311 2.654 -1.510 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -2.363 -1.596 -3.984 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -1.088 2.457 -3.630 1.00 2.36 H new ATOM 0 HH TYR A 25 -0.518 1.155 -5.321 1.00 3.00 H new ATOM 367 N SER A 26 -2.019 0.781 2.093 1.00 0.66 N ATOM 368 CA SER A 26 -0.753 1.019 2.788 1.00 0.76 C ATOM 369 C SER A 26 -0.259 -0.234 3.509 1.00 0.64 C ATOM 370 O SER A 26 0.885 -0.652 3.330 1.00 0.98 O ATOM 371 CB SER A 26 -0.906 2.162 3.789 1.00 0.92 C ATOM 372 OG SER A 26 -1.189 3.385 3.131 1.00 1.33 O ATOM 0 H SER A 26 -2.705 1.528 2.204 1.00 0.66 H new ATOM 0 HA SER A 26 -0.013 1.289 2.035 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.707 1.930 4.491 1.00 0.92 H new ATOM 0 HB3 SER A 26 0.009 2.263 4.372 1.00 0.92 H new ATOM 0 HG SER A 26 -2.117 3.380 2.817 1.00 1.33 H new ATOM 378 N HIS A 27 -1.124 -0.824 4.325 1.00 0.38 N ATOM 379 CA HIS A 27 -0.770 -2.023 5.076 1.00 0.53 C ATOM 380 C HIS A 27 -0.587 -3.222 4.150 1.00 0.44 C ATOM 381 O HIS A 27 0.218 -4.112 4.427 1.00 0.56 O ATOM 382 CB HIS A 27 -1.841 -2.330 6.123 1.00 0.80 C ATOM 383 CG HIS A 27 -1.303 -2.420 7.518 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.286 -3.593 8.242 1.00 1.97 N ATOM 385 CD2 HIS A 27 -0.759 -1.476 8.321 1.00 1.90 C ATOM 386 CE1 HIS A 27 -0.756 -3.366 9.432 1.00 2.28 C ATOM 387 NE2 HIS A 27 -0.428 -2.089 9.504 1.00 2.22 N ATOM 0 H HIS A 27 -2.075 -0.492 4.484 1.00 0.38 H new ATOM 0 HA HIS A 27 0.178 -1.834 5.579 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.607 -1.555 6.086 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -2.328 -3.271 5.868 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -0.613 -0.434 8.077 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -0.615 -4.100 10.212 1.00 2.28 H new ATOM 0 HE2 HIS A 27 0.002 -1.632 10.308 1.00 2.22 H new ATOM 396 N CYS A 28 -1.335 -3.244 3.052 1.00 0.44 N ATOM 397 CA CYS A 28 -1.249 -4.340 2.093 1.00 0.55 C ATOM 398 C CYS A 28 -0.021 -4.189 1.202 1.00 0.55 C ATOM 399 O CYS A 28 0.516 -5.175 0.697 1.00 0.81 O ATOM 400 CB CYS A 28 -2.514 -4.399 1.234 1.00 0.70 C ATOM 401 SG CYS A 28 -2.578 -5.828 0.104 1.00 0.99 S ATOM 0 H CYS A 28 -2.006 -2.517 2.804 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.157 -5.271 2.653 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.385 -4.428 1.889 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.586 -3.482 0.648 1.00 0.70 H new ATOM 406 N PHE A 29 0.420 -2.950 1.014 1.00 0.57 N ATOM 407 CA PHE A 29 1.587 -2.671 0.185 1.00 0.80 C ATOM 408 C PHE A 29 2.853 -2.583 1.031 1.00 1.35 C ATOM 409 O PHE A 29 3.962 -2.765 0.527 1.00 2.07 O ATOM 410 CB PHE A 29 1.387 -1.369 -0.592 1.00 1.15 C ATOM 411 CG PHE A 29 2.015 -1.384 -1.958 1.00 1.54 C ATOM 412 CD1 PHE A 29 1.398 -2.041 -3.011 1.00 2.07 C ATOM 413 CD2 PHE A 29 3.221 -0.743 -2.187 1.00 1.95 C ATOM 414 CE1 PHE A 29 1.973 -2.057 -4.267 1.00 2.69 C ATOM 415 CE2 PHE A 29 3.800 -0.755 -3.441 1.00 2.52 C ATOM 416 CZ PHE A 29 3.175 -1.413 -4.483 1.00 2.80 C ATOM 0 H PHE A 29 -0.013 -2.123 1.424 1.00 0.57 H new ATOM 0 HA PHE A 29 1.703 -3.494 -0.520 1.00 0.80 H new ATOM 0 HB2 PHE A 29 0.319 -1.176 -0.694 1.00 1.15 H new ATOM 0 HB3 PHE A 29 1.807 -0.544 -0.017 1.00 1.15 H new ATOM 0 HD1 PHE A 29 0.457 -2.546 -2.848 1.00 2.07 H new ATOM 0 HD2 PHE A 29 3.714 -0.228 -1.376 1.00 1.95 H new ATOM 0 HE1 PHE A 29 1.483 -2.573 -5.079 1.00 2.69 H new ATOM 0 HE2 PHE A 29 4.740 -0.251 -3.607 1.00 2.52 H new ATOM 0 HZ PHE A 29 3.626 -1.424 -5.464 1.00 2.80 H new