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 -104:sc= -1.14 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 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 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 -9.289 -10.994 -2.054 1.00 4.04 N ATOM 40 CA ALA A 3 -8.400 -9.854 -2.237 1.00 3.43 C ATOM 41 C ALA A 3 -9.069 -8.558 -1.792 1.00 3.08 C ATOM 42 O ALA A 3 -9.547 -7.779 -2.617 1.00 3.14 O ATOM 43 CB ALA A 3 -7.964 -9.753 -3.691 1.00 3.37 C ATOM 0 HA ALA A 3 -7.519 -10.009 -1.615 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -7.300 -8.897 -3.813 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -7.438 -10.664 -3.977 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -8.841 -9.626 -4.326 1.00 3.37 H new ATOM 49 N TRP A 4 -9.096 -8.331 -0.483 1.00 3.05 N ATOM 50 CA TRP A 4 -9.704 -7.128 0.072 1.00 2.95 C ATOM 51 C TRP A 4 -8.873 -5.898 -0.280 1.00 2.18 C ATOM 52 O TRP A 4 -9.397 -4.788 -0.378 1.00 2.12 O ATOM 53 CB TRP A 4 -9.857 -7.232 1.595 1.00 3.69 C ATOM 54 CG TRP A 4 -10.009 -8.634 2.104 1.00 4.16 C ATOM 55 CD1 TRP A 4 -11.173 -9.306 2.327 1.00 4.88 C ATOM 56 CD2 TRP A 4 -8.954 -9.531 2.453 1.00 4.39 C ATOM 57 NE1 TRP A 4 -10.905 -10.570 2.799 1.00 5.49 N ATOM 58 CE2 TRP A 4 -9.546 -10.731 2.884 1.00 5.30 C ATOM 59 CE3 TRP A 4 -7.564 -9.429 2.439 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -8.792 -11.824 3.302 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -6.813 -10.513 2.852 1.00 5.05 C ATOM 62 CH2 TRP A 4 -7.429 -11.698 3.278 1.00 5.96 C ATOM 0 H TRP A 4 -8.704 -8.965 0.213 1.00 3.05 H new ATOM 0 HA TRP A 4 -10.697 -7.028 -0.367 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -8.986 -6.778 2.068 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -10.726 -6.650 1.902 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -12.161 -8.905 2.158 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -11.603 -11.272 3.045 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -7.083 -8.519 2.111 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -9.265 -12.737 3.633 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -5.735 -10.446 2.846 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -6.816 -12.529 3.594 1.00 5.96 H new ATOM 73 N CYS A 5 -7.574 -6.106 -0.472 1.00 1.69 N ATOM 74 CA CYS A 5 -6.665 -5.019 -0.817 1.00 1.14 C ATOM 75 C CYS A 5 -7.175 -4.248 -2.029 1.00 0.86 C ATOM 76 O CYS A 5 -7.435 -3.047 -1.952 1.00 0.68 O ATOM 77 CB CYS A 5 -5.267 -5.568 -1.109 1.00 1.09 C ATOM 78 SG CYS A 5 -4.396 -6.213 0.354 1.00 1.14 S ATOM 0 H CYS A 5 -7.127 -7.019 -0.394 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.615 -4.340 0.034 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -5.349 -6.364 -1.849 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.665 -4.777 -1.557 1.00 1.09 H new ATOM 83 N TRP A 6 -7.315 -4.947 -3.149 1.00 0.95 N ATOM 84 CA TRP A 6 -7.792 -4.330 -4.380 1.00 0.86 C ATOM 85 C TRP A 6 -9.262 -3.946 -4.259 1.00 0.57 C ATOM 86 O TRP A 6 -9.714 -2.982 -4.878 1.00 0.56 O ATOM 87 CB TRP A 6 -7.590 -5.280 -5.562 1.00 1.11 C ATOM 88 CG TRP A 6 -6.474 -4.865 -6.470 1.00 1.53 C ATOM 89 CD1 TRP A 6 -5.216 -5.395 -6.520 1.00 2.18 C ATOM 90 CD2 TRP A 6 -6.514 -3.831 -7.459 1.00 2.18 C ATOM 91 NE1 TRP A 6 -4.472 -4.752 -7.480 1.00 3.07 N ATOM 92 CE2 TRP A 6 -5.247 -3.788 -8.070 1.00 3.13 C ATOM 93 CE3 TRP A 6 -7.499 -2.936 -7.887 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -4.941 -2.886 -9.086 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -7.193 -2.042 -8.896 1.00 3.40 C ATOM 96 CH2 TRP A 6 -5.924 -2.023 -9.486 1.00 4.20 C ATOM 0 H TRP A 6 -7.105 -5.942 -3.230 1.00 0.95 H new ATOM 0 HA TRP A 6 -7.214 -3.423 -4.553 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.388 -6.282 -5.184 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -8.515 -5.336 -6.136 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -4.859 -6.201 -5.897 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -3.501 -4.959 -7.715 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -8.481 -2.943 -7.438 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -3.962 -2.869 -9.542 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -7.946 -1.346 -9.235 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -5.717 -1.313 -10.273 1.00 4.20 H new ATOM 107 N TYR A 7 -10.006 -4.703 -3.459 1.00 0.53 N ATOM 108 CA TYR A 7 -11.423 -4.439 -3.258 1.00 0.52 C ATOM 109 C TYR A 7 -11.653 -2.990 -2.839 1.00 0.46 C ATOM 110 O TYR A 7 -12.429 -2.270 -3.467 1.00 0.63 O ATOM 111 CB TYR A 7 -11.999 -5.390 -2.205 1.00 0.77 C ATOM 112 CG TYR A 7 -13.385 -5.904 -2.536 1.00 1.25 C ATOM 113 CD1 TYR A 7 -14.202 -5.227 -3.434 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.875 -7.063 -1.949 1.00 1.59 C ATOM 115 CE1 TYR A 7 -15.468 -5.691 -3.738 1.00 2.81 C ATOM 116 CE2 TYR A 7 -15.141 -7.533 -2.248 1.00 2.18 C ATOM 117 CZ TYR A 7 -15.933 -6.844 -3.141 1.00 2.65 C ATOM 118 OH TYR A 7 -17.192 -7.309 -3.440 1.00 3.39 O ATOM 0 H TYR A 7 -9.649 -5.505 -2.939 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.936 -4.608 -4.205 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.325 -6.239 -2.089 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -12.032 -4.876 -1.244 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.841 -4.323 -3.902 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.258 -7.606 -1.248 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -16.090 -5.154 -4.439 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -15.508 -8.436 -1.783 1.00 2.18 H new ATOM 0 HH TYR A 7 -17.365 -8.131 -2.936 1.00 3.39 H new ATOM 128 N THR A 8 -10.973 -2.567 -1.776 1.00 0.49 N ATOM 129 CA THR A 8 -11.109 -1.200 -1.283 1.00 0.58 C ATOM 130 C THR A 8 -10.593 -0.205 -2.318 1.00 0.50 C ATOM 131 O THR A 8 -11.211 0.830 -2.566 1.00 0.71 O ATOM 132 CB THR A 8 -10.367 -1.032 0.051 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.881 0.072 0.773 1.00 1.44 O ATOM 134 CG2 THR A 8 -8.870 -0.826 -0.091 1.00 0.82 C ATOM 0 H THR A 8 -10.326 -3.148 -1.243 1.00 0.49 H new ATOM 0 HA THR A 8 -12.166 -0.998 -1.112 1.00 0.58 H new ATOM 0 HB THR A 8 -10.530 -1.972 0.578 1.00 0.75 H new ATOM 0 HG1 THR A 8 -10.257 0.825 0.707 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.423 -0.716 0.897 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.430 -1.687 -0.595 1.00 0.82 H new ATOM 0 HG23 THR A 8 -8.680 0.073 -0.677 1.00 0.82 H new ATOM 142 N LEU A 9 -9.454 -0.532 -2.918 1.00 0.36 N ATOM 143 CA LEU A 9 -8.847 0.325 -3.929 1.00 0.51 C ATOM 144 C LEU A 9 -9.782 0.505 -5.120 1.00 0.64 C ATOM 145 O LEU A 9 -9.889 1.597 -5.679 1.00 0.85 O ATOM 146 CB LEU A 9 -7.516 -0.268 -4.395 1.00 0.70 C ATOM 147 CG LEU A 9 -6.295 0.149 -3.571 1.00 1.20 C ATOM 148 CD1 LEU A 9 -5.853 1.554 -3.946 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.602 0.062 -2.083 1.00 2.06 C ATOM 0 H LEU A 9 -8.932 -1.386 -2.721 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.665 1.302 -3.482 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.594 -1.355 -4.376 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.351 0.021 -5.433 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.478 -0.537 -3.793 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -4.984 1.833 -3.350 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -5.592 1.583 -5.004 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -6.665 2.255 -3.753 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.723 0.362 -1.512 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.434 0.725 -1.844 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.869 -0.963 -1.826 1.00 2.06 H new ATOM 161 N ALA A 10 -10.458 -0.573 -5.504 1.00 0.62 N ATOM 162 CA ALA A 10 -11.385 -0.534 -6.627 1.00 0.86 C ATOM 163 C ALA A 10 -12.518 0.453 -6.368 1.00 1.01 C ATOM 164 O ALA A 10 -12.766 1.354 -7.169 1.00 1.28 O ATOM 165 CB ALA A 10 -11.945 -1.923 -6.897 1.00 0.88 C ATOM 0 H ALA A 10 -10.380 -1.485 -5.053 1.00 0.62 H new ATOM 0 HA ALA A 10 -10.838 -0.197 -7.507 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.636 -1.879 -7.739 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.128 -2.605 -7.133 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.472 -2.281 -6.013 1.00 0.88 H new ATOM 171 N MET A 11 -13.201 0.275 -5.242 1.00 0.97 N ATOM 172 CA MET A 11 -14.306 1.150 -4.872 1.00 1.25 C ATOM 173 C MET A 11 -13.807 2.561 -4.579 1.00 1.40 C ATOM 174 O MET A 11 -14.548 3.534 -4.719 1.00 1.84 O ATOM 175 CB MET A 11 -15.037 0.591 -3.648 1.00 1.39 C ATOM 176 CG MET A 11 -16.497 0.260 -3.908 1.00 2.07 C ATOM 177 SD MET A 11 -17.623 1.160 -2.826 1.00 2.63 S ATOM 178 CE MET A 11 -18.792 1.810 -4.017 1.00 3.15 C ATOM 0 H MET A 11 -13.008 -0.468 -4.570 1.00 0.97 H new ATOM 0 HA MET A 11 -14.999 1.196 -5.712 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.524 -0.309 -3.309 1.00 1.39 H new ATOM 0 HB3 MET A 11 -14.977 1.317 -2.837 1.00 1.39 H new ATOM 0 HG2 MET A 11 -16.737 0.490 -4.946 1.00 2.07 H new ATOM 0 HG3 MET A 11 -16.651 -0.811 -3.775 1.00 2.07 H new ATOM 0 HE1 MET A 11 -19.554 2.393 -3.499 1.00 3.15 H new ATOM 0 HE2 MET A 11 -18.269 2.448 -4.729 1.00 3.15 H new ATOM 0 HE3 MET A 11 -19.266 0.985 -4.549 1.00 3.15 H new ATOM 188 N CYS A 12 -12.547 2.662 -4.169 1.00 1.19 N ATOM 189 CA CYS A 12 -11.945 3.952 -3.854 1.00 1.37 C ATOM 190 C CYS A 12 -12.081 4.918 -5.026 1.00 1.77 C ATOM 191 O CYS A 12 -12.173 4.501 -6.180 1.00 2.20 O ATOM 192 CB CYS A 12 -10.468 3.773 -3.494 1.00 1.23 C ATOM 193 SG CYS A 12 -9.827 5.024 -2.335 1.00 1.13 S ATOM 0 H CYS A 12 -11.922 1.865 -4.047 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.473 4.372 -2.998 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.329 2.784 -3.057 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -9.876 3.804 -4.409 1.00 1.23 H new ATOM 198 N GLY A 13 -12.092 6.212 -4.721 1.00 2.22 N ATOM 199 CA GLY A 13 -12.217 7.217 -5.759 1.00 2.68 C ATOM 200 C GLY A 13 -10.992 8.106 -5.856 1.00 2.90 C ATOM 201 O GLY A 13 -10.268 8.070 -6.851 1.00 3.39 O ATOM 0 H GLY A 13 -12.017 6.582 -3.773 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -12.383 6.726 -6.718 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -13.094 7.833 -5.561 1.00 2.68 H new ATOM 205 N ALA A 14 -10.759 8.905 -4.819 1.00 2.98 N ATOM 206 CA ALA A 14 -9.614 9.807 -4.791 1.00 3.53 C ATOM 207 C ALA A 14 -8.441 9.185 -4.040 1.00 3.27 C ATOM 208 O ALA A 14 -8.560 8.098 -3.474 1.00 3.62 O ATOM 209 CB ALA A 14 -10.001 11.134 -4.155 1.00 4.39 C ATOM 0 H ALA A 14 -11.348 8.946 -3.987 1.00 2.98 H new ATOM 0 HA ALA A 14 -9.301 9.985 -5.820 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -9.136 11.797 -4.141 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -10.802 11.595 -4.733 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -10.343 10.962 -3.134 1.00 4.39 H new ATOM 215 N GLY A 15 -7.311 9.883 -4.037 1.00 3.16 N ATOM 216 CA GLY A 15 -6.133 9.386 -3.349 1.00 3.15 C ATOM 217 C GLY A 15 -5.915 10.063 -2.010 1.00 2.57 C ATOM 218 O GLY A 15 -4.790 10.123 -1.512 1.00 2.77 O ATOM 0 H GLY A 15 -7.189 10.784 -4.499 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -6.231 8.311 -3.198 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -5.256 9.541 -3.978 1.00 3.15 H new ATOM 222 N TYR A 16 -6.994 10.577 -1.427 1.00 2.43 N ATOM 223 CA TYR A 16 -6.918 11.255 -0.138 1.00 2.32 C ATOM 224 C TYR A 16 -7.287 10.309 0.999 1.00 1.87 C ATOM 225 O TYR A 16 -7.771 9.201 0.765 1.00 2.48 O ATOM 226 CB TYR A 16 -7.845 12.471 -0.122 1.00 3.19 C ATOM 227 CG TYR A 16 -7.227 13.716 -0.720 1.00 4.03 C ATOM 228 CD1 TYR A 16 -6.272 14.444 -0.022 1.00 4.58 C ATOM 229 CD2 TYR A 16 -7.597 14.161 -1.984 1.00 4.63 C ATOM 230 CE1 TYR A 16 -5.704 15.582 -0.565 1.00 5.66 C ATOM 231 CE2 TYR A 16 -7.032 15.296 -2.534 1.00 5.66 C ATOM 232 CZ TYR A 16 -6.091 16.006 -1.819 1.00 6.16 C ATOM 233 OH TYR A 16 -5.523 17.134 -2.365 1.00 7.33 O ATOM 0 H TYR A 16 -7.931 10.537 -1.827 1.00 2.43 H new ATOM 0 HA TYR A 16 -5.890 11.586 0.008 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -8.756 12.229 -0.670 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -8.138 12.680 0.907 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -5.968 14.116 0.961 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -8.338 13.611 -2.545 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -4.961 16.136 -0.010 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -7.326 15.625 -3.520 1.00 5.66 H new ATOM 0 HH TYR A 16 -5.904 17.295 -3.253 1.00 7.33 H new ATOM 243 N ASP A 17 -7.057 10.753 2.230 1.00 1.46 N ATOM 244 CA ASP A 17 -7.367 9.946 3.404 1.00 1.20 C ATOM 245 C ASP A 17 -8.864 9.671 3.493 1.00 1.19 C ATOM 246 O ASP A 17 -9.577 10.311 4.266 1.00 1.55 O ATOM 247 CB ASP A 17 -6.893 10.654 4.676 1.00 1.67 C ATOM 248 CG ASP A 17 -5.584 10.093 5.195 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.564 8.913 5.604 1.00 2.92 O ATOM 250 OD2 ASP A 17 -4.579 10.834 5.194 1.00 2.70 O ATOM 0 H ASP A 17 -6.657 11.667 2.440 1.00 1.46 H new ATOM 0 HA ASP A 17 -6.844 8.995 3.308 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -6.774 11.718 4.474 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -7.657 10.560 5.448 1.00 1.67 H new ATOM 255 N SER A 18 -9.335 8.715 2.700 1.00 1.48 N ATOM 256 CA SER A 18 -10.749 8.359 2.694 1.00 2.08 C ATOM 257 C SER A 18 -11.121 7.604 3.965 1.00 1.51 C ATOM 258 O SER A 18 -11.923 8.082 4.768 1.00 1.78 O ATOM 259 CB SER A 18 -11.079 7.510 1.465 1.00 2.99 C ATOM 260 OG SER A 18 -12.484 7.267 1.398 1.00 3.78 O ATOM 0 H SER A 18 -8.760 8.174 2.054 1.00 1.48 H new ATOM 0 HA SER A 18 -11.331 9.280 2.655 1.00 2.08 H new ATOM 0 HB2 SER A 18 -10.747 8.021 0.561 1.00 2.99 H new ATOM 0 HB3 SER A 18 -10.540 6.564 1.512 1.00 2.99 H new ATOM 0 HG SER A 18 -12.685 6.724 0.607 1.00 3.78 H new ATOM 265 N GLY A 19 -10.536 6.425 4.141 1.00 0.91 N ATOM 266 CA GLY A 19 -10.822 5.626 5.320 1.00 0.58 C ATOM 267 C GLY A 19 -10.106 4.290 5.307 1.00 0.47 C ATOM 268 O GLY A 19 -9.316 3.993 6.203 1.00 0.76 O ATOM 0 H GLY A 19 -9.870 6.008 3.491 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -10.530 6.182 6.211 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.897 5.457 5.388 1.00 0.58 H new ATOM 272 N THR A 20 -10.389 3.482 4.293 1.00 0.54 N ATOM 273 CA THR A 20 -9.771 2.166 4.167 1.00 0.59 C ATOM 274 C THR A 20 -8.632 2.186 3.155 1.00 0.47 C ATOM 275 O THR A 20 -7.616 1.520 3.338 1.00 0.57 O ATOM 276 CB THR A 20 -10.813 1.130 3.748 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.065 1.402 4.353 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.427 -0.288 4.109 1.00 1.11 C ATOM 0 H THR A 20 -11.043 3.714 3.545 1.00 0.54 H new ATOM 0 HA THR A 20 -9.362 1.895 5.140 1.00 0.59 H new ATOM 0 HB THR A 20 -10.875 1.207 2.663 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.718 0.728 4.070 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.210 -0.972 3.783 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.490 -0.547 3.615 1.00 1.11 H new ATOM 0 HG23 THR A 20 -10.302 -0.367 5.189 1.00 1.11 H new ATOM 286 N CYS A 21 -8.810 2.947 2.082 1.00 0.52 N ATOM 287 CA CYS A 21 -7.796 3.044 1.039 1.00 0.61 C ATOM 288 C CYS A 21 -6.417 3.318 1.632 1.00 0.48 C ATOM 289 O CYS A 21 -5.447 2.634 1.313 1.00 0.66 O ATOM 290 CB CYS A 21 -8.161 4.146 0.043 1.00 0.85 C ATOM 291 SG CYS A 21 -9.888 4.089 -0.534 1.00 1.24 S ATOM 0 H CYS A 21 -9.646 3.506 1.911 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.761 2.087 0.519 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -7.976 5.115 0.507 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.499 4.074 -0.820 1.00 0.85 H new ATOM 296 N ASP A 22 -6.334 4.328 2.491 1.00 0.34 N ATOM 297 CA ASP A 22 -5.069 4.695 3.118 1.00 0.44 C ATOM 298 C ASP A 22 -4.628 3.660 4.153 1.00 0.43 C ATOM 299 O ASP A 22 -3.471 3.651 4.573 1.00 0.67 O ATOM 300 CB ASP A 22 -5.188 6.071 3.776 1.00 0.61 C ATOM 301 CG ASP A 22 -4.687 7.186 2.880 1.00 1.06 C ATOM 302 OD1 ASP A 22 -5.413 7.559 1.933 1.00 1.67 O ATOM 303 OD2 ASP A 22 -3.569 7.687 3.122 1.00 1.39 O ATOM 0 H ASP A 22 -7.127 4.907 2.769 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.311 4.729 2.336 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.230 6.258 4.035 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -4.622 6.075 4.708 1.00 0.61 H new ATOM 308 N TYR A 23 -5.547 2.791 4.565 1.00 0.36 N ATOM 309 CA TYR A 23 -5.230 1.763 5.551 1.00 0.52 C ATOM 310 C TYR A 23 -4.923 0.431 4.874 1.00 0.51 C ATOM 311 O TYR A 23 -3.803 -0.074 4.949 1.00 0.64 O ATOM 312 CB TYR A 23 -6.389 1.593 6.533 1.00 0.74 C ATOM 313 CG TYR A 23 -5.949 1.499 7.977 1.00 1.01 C ATOM 314 CD1 TYR A 23 -4.962 0.602 8.365 1.00 1.36 C ATOM 315 CD2 TYR A 23 -6.523 2.305 8.951 1.00 1.38 C ATOM 316 CE1 TYR A 23 -4.558 0.512 9.683 1.00 1.64 C ATOM 317 CE2 TYR A 23 -6.125 2.220 10.272 1.00 1.68 C ATOM 318 CZ TYR A 23 -5.136 1.327 10.631 1.00 1.66 C ATOM 319 OH TYR A 23 -4.745 1.236 11.947 1.00 2.01 O ATOM 0 H TYR A 23 -6.512 2.778 4.234 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.343 2.084 6.098 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -7.073 2.435 6.424 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.946 0.693 6.272 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -4.503 -0.036 7.624 1.00 1.36 H new ATOM 0 HD2 TYR A 23 -7.293 3.009 8.672 1.00 1.38 H new ATOM 0 HE1 TYR A 23 -3.792 -0.194 9.969 1.00 1.64 H new ATOM 0 HE2 TYR A 23 -6.586 2.849 11.019 1.00 1.68 H new ATOM 0 HH TYR A 23 -5.250 1.882 12.484 1.00 2.01 H new ATOM 329 N MET A 24 -5.929 -0.132 4.215 1.00 0.59 N ATOM 330 CA MET A 24 -5.783 -1.403 3.523 1.00 0.77 C ATOM 331 C MET A 24 -4.614 -1.366 2.542 1.00 0.65 C ATOM 332 O MET A 24 -3.768 -2.261 2.535 1.00 0.72 O ATOM 333 CB MET A 24 -7.079 -1.731 2.784 1.00 1.07 C ATOM 334 CG MET A 24 -7.883 -2.849 3.425 1.00 1.89 C ATOM 335 SD MET A 24 -7.302 -4.492 2.962 1.00 2.84 S ATOM 336 CE MET A 24 -7.412 -5.346 4.533 1.00 3.89 C ATOM 0 H MET A 24 -6.861 0.277 4.146 1.00 0.59 H new ATOM 0 HA MET A 24 -5.575 -2.178 4.261 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.696 -0.834 2.736 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.841 -2.010 1.758 1.00 1.07 H new ATOM 0 HG2 MET A 24 -7.837 -2.746 4.509 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.930 -2.746 3.139 1.00 1.89 H new ATOM 0 HE1 MET A 24 -7.085 -6.378 4.410 1.00 3.89 H new ATOM 0 HE2 MET A 24 -6.774 -4.848 5.263 1.00 3.89 H new ATOM 0 HE3 MET A 24 -8.444 -5.332 4.883 1.00 3.89 H new ATOM 346 N TYR A 25 -4.574 -0.327 1.714 1.00 0.67 N ATOM 347 CA TYR A 25 -3.513 -0.171 0.724 1.00 0.82 C ATOM 348 C TYR A 25 -2.137 -0.215 1.378 1.00 0.67 C ATOM 349 O TYR A 25 -1.363 -1.148 1.164 1.00 0.70 O ATOM 350 CB TYR A 25 -3.687 1.150 -0.024 1.00 1.04 C ATOM 351 CG TYR A 25 -2.909 1.229 -1.318 1.00 1.51 C ATOM 352 CD1 TYR A 25 -2.987 0.211 -2.258 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.097 2.321 -1.599 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.278 0.277 -3.443 1.00 2.36 C ATOM 355 CE2 TYR A 25 -1.385 2.395 -2.781 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.475 1.379 -3.696 1.00 2.49 C ATOM 357 OH TYR A 25 -0.772 1.440 -4.877 1.00 3.00 O ATOM 0 H TYR A 25 -5.266 0.422 1.709 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.584 -1.001 0.021 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.745 1.298 -0.238 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.376 1.968 0.626 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.612 -0.647 -2.060 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -2.021 3.125 -0.882 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -2.349 -0.523 -4.165 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -0.759 3.252 -2.983 1.00 2.36 H new ATOM 0 HH TYR A 25 -0.257 2.273 -4.908 1.00 3.00 H new ATOM 367 N SER A 26 -1.837 0.809 2.170 1.00 0.66 N ATOM 368 CA SER A 26 -0.550 0.905 2.856 1.00 0.76 C ATOM 369 C SER A 26 -0.152 -0.422 3.498 1.00 0.64 C ATOM 370 O SER A 26 0.940 -0.936 3.259 1.00 0.98 O ATOM 371 CB SER A 26 -0.600 1.999 3.923 1.00 0.92 C ATOM 372 OG SER A 26 -0.100 3.225 3.420 1.00 1.33 O ATOM 0 H SER A 26 -2.469 1.588 2.354 1.00 0.66 H new ATOM 0 HA SER A 26 0.202 1.158 2.108 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.627 2.133 4.263 1.00 0.92 H new ATOM 0 HB3 SER A 26 -0.015 1.693 4.790 1.00 0.92 H new ATOM 0 HG SER A 26 -0.144 3.909 4.121 1.00 1.33 H new ATOM 378 N HIS A 27 -1.042 -0.967 4.320 1.00 0.38 N ATOM 379 CA HIS A 27 -0.779 -2.228 5.004 1.00 0.53 C ATOM 380 C HIS A 27 -0.546 -3.360 4.011 1.00 0.44 C ATOM 381 O HIS A 27 0.128 -4.342 4.323 1.00 0.56 O ATOM 382 CB HIS A 27 -1.940 -2.581 5.935 1.00 0.80 C ATOM 383 CG HIS A 27 -1.504 -3.231 7.209 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.026 -4.524 7.270 1.00 1.97 N ATOM 385 CD2 HIS A 27 -1.470 -2.760 8.479 1.00 1.90 C ATOM 386 CE1 HIS A 27 -0.718 -4.820 8.520 1.00 2.28 C ATOM 387 NE2 HIS A 27 -0.978 -3.766 9.273 1.00 2.22 N ATOM 0 H HIS A 27 -1.952 -0.556 4.529 1.00 0.38 H new ATOM 0 HA HIS A 27 0.128 -2.102 5.595 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.496 -1.673 6.171 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -2.626 -3.248 5.412 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -1.773 -1.776 8.806 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -0.321 -5.763 8.867 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -0.836 -3.709 10.281 1.00 2.22 H new ATOM 396 N CYS A 28 -1.106 -3.221 2.817 1.00 0.44 N ATOM 397 CA CYS A 28 -0.956 -4.238 1.784 1.00 0.55 C ATOM 398 C CYS A 28 0.326 -4.021 0.985 1.00 0.55 C ATOM 399 O CYS A 28 1.189 -4.897 0.926 1.00 0.81 O ATOM 400 CB CYS A 28 -2.163 -4.222 0.849 1.00 0.70 C ATOM 401 SG CYS A 28 -2.447 -5.794 -0.027 1.00 0.99 S ATOM 0 H CYS A 28 -1.667 -2.416 2.540 1.00 0.44 H new ATOM 0 HA CYS A 28 -0.895 -5.211 2.272 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.053 -3.975 1.427 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.029 -3.428 0.114 1.00 0.70 H new ATOM 406 N PHE A 29 0.444 -2.847 0.373 1.00 0.57 N ATOM 407 CA PHE A 29 1.622 -2.515 -0.421 1.00 0.80 C ATOM 408 C PHE A 29 2.712 -1.906 0.452 1.00 1.35 C ATOM 409 O PHE A 29 3.628 -2.599 0.895 1.00 2.07 O ATOM 410 CB PHE A 29 1.250 -1.548 -1.547 1.00 1.15 C ATOM 411 CG PHE A 29 0.704 -2.232 -2.769 1.00 1.54 C ATOM 412 CD1 PHE A 29 -0.181 -3.291 -2.649 1.00 2.07 C ATOM 413 CD2 PHE A 29 1.076 -1.814 -4.036 1.00 1.95 C ATOM 414 CE1 PHE A 29 -0.685 -3.921 -3.771 1.00 2.69 C ATOM 415 CE2 PHE A 29 0.576 -2.440 -5.162 1.00 2.52 C ATOM 416 CZ PHE A 29 -0.306 -3.498 -5.028 1.00 2.80 C ATOM 0 H PHE A 29 -0.261 -2.110 0.411 1.00 0.57 H new ATOM 0 HA PHE A 29 2.006 -3.437 -0.858 1.00 0.80 H new ATOM 0 HB2 PHE A 29 0.510 -0.839 -1.176 1.00 1.15 H new ATOM 0 HB3 PHE A 29 2.132 -0.972 -1.826 1.00 1.15 H new ATOM 0 HD1 PHE A 29 -0.480 -3.628 -1.668 1.00 2.07 H new ATOM 0 HD2 PHE A 29 1.765 -0.989 -4.145 1.00 1.95 H new ATOM 0 HE1 PHE A 29 -1.376 -4.744 -3.664 1.00 2.69 H new ATOM 0 HE2 PHE A 29 0.873 -2.104 -6.145 1.00 2.52 H new ATOM 0 HZ PHE A 29 -0.697 -3.991 -5.906 1.00 2.80 H new