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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 26:sc= 1.25 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 -130:sc= -2.09 (180deg=-7.05!) 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= -0.131 K(o=-0.13,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 3 -7.783 -11.619 -5.315 1.00 4.04 N ATOM 40 CA ALA A 3 -8.089 -10.210 -5.536 1.00 3.43 C ATOM 41 C ALA A 3 -8.845 -9.627 -4.347 1.00 3.08 C ATOM 42 O ALA A 3 -10.066 -9.469 -4.390 1.00 3.14 O ATOM 43 CB ALA A 3 -8.897 -10.039 -6.814 1.00 3.37 C ATOM 0 HA ALA A 3 -7.149 -9.668 -5.641 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -9.118 -8.983 -6.966 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -8.323 -10.415 -7.661 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -9.830 -10.597 -6.732 1.00 3.37 H new ATOM 49 N TRP A 4 -8.112 -9.313 -3.284 1.00 3.05 N ATOM 50 CA TRP A 4 -8.712 -8.753 -2.079 1.00 2.95 C ATOM 51 C TRP A 4 -8.309 -7.294 -1.892 1.00 2.18 C ATOM 52 O TRP A 4 -9.142 -6.446 -1.572 1.00 2.12 O ATOM 53 CB TRP A 4 -8.293 -9.571 -0.856 1.00 3.69 C ATOM 54 CG TRP A 4 -9.409 -10.371 -0.262 1.00 4.16 C ATOM 55 CD1 TRP A 4 -9.824 -11.607 -0.656 1.00 4.88 C ATOM 56 CD2 TRP A 4 -10.252 -9.993 0.832 1.00 4.39 C ATOM 57 NE1 TRP A 4 -10.874 -12.025 0.125 1.00 5.49 N ATOM 58 CE2 TRP A 4 -11.156 -11.051 1.046 1.00 5.30 C ATOM 59 CE3 TRP A 4 -10.330 -8.862 1.652 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -12.125 -11.012 2.046 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -11.292 -8.825 2.644 1.00 5.05 C ATOM 62 CH2 TRP A 4 -12.178 -9.894 2.834 1.00 5.96 C ATOM 0 H TRP A 4 -7.101 -9.437 -3.233 1.00 3.05 H new ATOM 0 HA TRP A 4 -9.796 -8.796 -2.188 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -7.484 -10.245 -1.139 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -7.896 -8.897 -0.097 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -9.390 -12.176 -1.465 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -11.364 -12.915 0.034 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -9.651 -8.033 1.513 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -12.810 -11.834 2.194 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -11.362 -7.957 3.283 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -12.918 -9.835 3.618 1.00 5.96 H new ATOM 73 N CYS A 5 -7.026 -7.007 -2.091 1.00 1.69 N ATOM 74 CA CYS A 5 -6.515 -5.650 -1.940 1.00 1.14 C ATOM 75 C CYS A 5 -7.297 -4.671 -2.811 1.00 0.86 C ATOM 76 O CYS A 5 -7.931 -3.742 -2.307 1.00 0.68 O ATOM 77 CB CYS A 5 -5.027 -5.598 -2.296 1.00 1.09 C ATOM 78 SG CYS A 5 -3.913 -5.977 -0.902 1.00 1.14 S ATOM 0 H CYS A 5 -6.322 -7.696 -2.357 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.640 -5.357 -0.898 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.833 -6.303 -3.104 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.790 -4.604 -2.676 1.00 1.09 H new ATOM 83 N TRP A 6 -7.251 -4.881 -4.126 1.00 0.95 N ATOM 84 CA TRP A 6 -7.957 -4.013 -5.062 1.00 0.86 C ATOM 85 C TRP A 6 -9.400 -3.773 -4.606 1.00 0.57 C ATOM 86 O TRP A 6 -9.925 -2.666 -4.728 1.00 0.56 O ATOM 87 CB TRP A 6 -7.900 -4.601 -6.481 1.00 1.11 C ATOM 88 CG TRP A 6 -9.046 -5.496 -6.829 1.00 1.53 C ATOM 89 CD1 TRP A 6 -9.295 -6.736 -6.331 1.00 2.18 C ATOM 90 CD2 TRP A 6 -10.100 -5.206 -7.743 1.00 2.18 C ATOM 91 NE1 TRP A 6 -10.442 -7.246 -6.890 1.00 3.07 N ATOM 92 CE2 TRP A 6 -10.957 -6.320 -7.763 1.00 3.13 C ATOM 93 CE3 TRP A 6 -10.399 -4.107 -8.548 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -12.096 -6.367 -8.562 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -11.530 -4.150 -9.340 1.00 3.40 C ATOM 96 CH2 TRP A 6 -12.367 -5.274 -9.343 1.00 4.20 C ATOM 0 H TRP A 6 -6.733 -5.643 -4.564 1.00 0.95 H new ATOM 0 HA TRP A 6 -7.460 -3.043 -5.081 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.865 -3.781 -7.199 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.972 -5.161 -6.591 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -8.681 -7.246 -5.603 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -10.844 -8.162 -6.689 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -9.758 -3.238 -8.552 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -12.742 -7.233 -8.566 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -11.773 -3.304 -9.966 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -13.244 -5.279 -9.974 1.00 4.20 H new ATOM 107 N TYR A 7 -10.025 -4.817 -4.073 1.00 0.53 N ATOM 108 CA TYR A 7 -11.396 -4.722 -3.588 1.00 0.52 C ATOM 109 C TYR A 7 -11.536 -3.562 -2.609 1.00 0.46 C ATOM 110 O TYR A 7 -12.403 -2.703 -2.767 1.00 0.63 O ATOM 111 CB TYR A 7 -11.812 -6.032 -2.914 1.00 0.77 C ATOM 112 CG TYR A 7 -13.292 -6.117 -2.611 1.00 1.25 C ATOM 113 CD1 TYR A 7 -14.236 -5.692 -3.537 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.742 -6.623 -1.399 1.00 1.59 C ATOM 115 CE1 TYR A 7 -15.588 -5.768 -3.263 1.00 2.81 C ATOM 116 CE2 TYR A 7 -15.092 -6.704 -1.118 1.00 2.18 C ATOM 117 CZ TYR A 7 -16.011 -6.274 -2.052 1.00 2.65 C ATOM 118 OH TYR A 7 -17.358 -6.353 -1.776 1.00 3.39 O ATOM 0 H TYR A 7 -9.603 -5.739 -3.966 1.00 0.53 H new ATOM 0 HA TYR A 7 -12.052 -4.540 -4.440 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.534 -6.866 -3.558 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.253 -6.146 -1.985 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.908 -5.296 -4.487 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.025 -6.959 -0.664 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -16.310 -5.433 -3.993 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -15.426 -7.102 -0.171 1.00 2.18 H new ATOM 0 HH TYR A 7 -17.487 -6.733 -0.882 1.00 3.39 H new ATOM 128 N THR A 8 -10.668 -3.541 -1.600 1.00 0.49 N ATOM 129 CA THR A 8 -10.684 -2.485 -0.596 1.00 0.58 C ATOM 130 C THR A 8 -10.516 -1.118 -1.259 1.00 0.50 C ATOM 131 O THR A 8 -10.981 -0.103 -0.739 1.00 0.71 O ATOM 132 CB THR A 8 -9.573 -2.728 0.437 1.00 0.75 C ATOM 133 OG1 THR A 8 -9.915 -3.811 1.284 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.276 -1.533 1.324 1.00 0.82 C ATOM 0 H THR A 8 -9.944 -4.246 -1.458 1.00 0.49 H new ATOM 0 HA THR A 8 -11.646 -2.498 -0.083 1.00 0.58 H new ATOM 0 HB THR A 8 -8.682 -2.938 -0.154 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.198 -3.956 1.936 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.481 -1.788 2.024 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.960 -0.692 0.707 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.174 -1.260 1.879 1.00 0.82 H new ATOM 142 N LEU A 9 -9.852 -1.102 -2.410 1.00 0.36 N ATOM 143 CA LEU A 9 -9.622 0.134 -3.144 1.00 0.51 C ATOM 144 C LEU A 9 -10.876 0.538 -3.922 1.00 0.64 C ATOM 145 O LEU A 9 -11.388 1.646 -3.763 1.00 0.85 O ATOM 146 CB LEU A 9 -8.415 -0.043 -4.083 1.00 0.70 C ATOM 147 CG LEU A 9 -8.434 0.778 -5.376 1.00 1.20 C ATOM 148 CD1 LEU A 9 -8.789 2.228 -5.086 1.00 1.80 C ATOM 149 CD2 LEU A 9 -7.091 0.685 -6.085 1.00 2.06 C ATOM 0 H LEU A 9 -9.463 -1.934 -2.854 1.00 0.36 H new ATOM 0 HA LEU A 9 -9.400 0.936 -2.440 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.511 0.211 -3.530 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -8.340 -1.098 -4.349 1.00 0.70 H new ATOM 0 HG LEU A 9 -9.199 0.366 -6.034 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -8.797 2.794 -6.018 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -9.775 2.276 -4.624 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -8.050 2.655 -4.408 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -7.122 1.274 -7.002 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -6.308 1.070 -5.432 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.880 -0.356 -6.330 1.00 2.06 H new ATOM 161 N ALA A 10 -11.359 -0.368 -4.767 1.00 0.62 N ATOM 162 CA ALA A 10 -12.547 -0.111 -5.576 1.00 0.86 C ATOM 163 C ALA A 10 -13.669 0.508 -4.744 1.00 1.01 C ATOM 164 O ALA A 10 -14.472 1.289 -5.253 1.00 1.28 O ATOM 165 CB ALA A 10 -13.025 -1.397 -6.232 1.00 0.88 C ATOM 0 H ALA A 10 -10.945 -1.289 -4.910 1.00 0.62 H new ATOM 0 HA ALA A 10 -12.274 0.605 -6.351 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -13.911 -1.192 -6.832 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -12.237 -1.794 -6.872 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -13.270 -2.129 -5.462 1.00 0.88 H new ATOM 171 N MET A 11 -13.717 0.155 -3.463 1.00 0.97 N ATOM 172 CA MET A 11 -14.742 0.678 -2.566 1.00 1.25 C ATOM 173 C MET A 11 -14.344 2.047 -2.021 1.00 1.40 C ATOM 174 O MET A 11 -15.201 2.862 -1.678 1.00 1.84 O ATOM 175 CB MET A 11 -14.981 -0.292 -1.407 1.00 1.39 C ATOM 176 CG MET A 11 -15.302 -1.709 -1.853 1.00 2.07 C ATOM 177 SD MET A 11 -16.645 -2.453 -0.907 1.00 2.63 S ATOM 178 CE MET A 11 -17.919 -2.567 -2.161 1.00 3.15 C ATOM 0 H MET A 11 -13.060 -0.489 -3.024 1.00 0.97 H new ATOM 0 HA MET A 11 -15.664 0.787 -3.137 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.095 -0.312 -0.773 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.802 0.082 -0.795 1.00 1.39 H new ATOM 0 HG2 MET A 11 -15.569 -1.700 -2.910 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.409 -2.327 -1.755 1.00 2.07 H new ATOM 0 HE1 MET A 11 -18.817 -3.009 -1.729 1.00 3.15 H new ATOM 0 HE2 MET A 11 -18.150 -1.570 -2.536 1.00 3.15 H new ATOM 0 HE3 MET A 11 -17.566 -3.191 -2.982 1.00 3.15 H new ATOM 188 N CYS A 12 -13.041 2.293 -1.945 1.00 1.19 N ATOM 189 CA CYS A 12 -12.529 3.563 -1.441 1.00 1.37 C ATOM 190 C CYS A 12 -13.120 4.737 -2.214 1.00 1.77 C ATOM 191 O CYS A 12 -13.532 4.592 -3.365 1.00 2.20 O ATOM 192 CB CYS A 12 -11.003 3.592 -1.532 1.00 1.23 C ATOM 193 SG CYS A 12 -10.251 5.135 -0.923 1.00 1.13 S ATOM 0 H CYS A 12 -12.319 1.630 -2.226 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.826 3.656 -0.396 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.600 2.755 -0.963 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -10.709 3.442 -2.571 1.00 1.23 H new ATOM 198 N GLY A 13 -13.158 5.900 -1.574 1.00 2.22 N ATOM 199 CA GLY A 13 -13.699 7.085 -2.212 1.00 2.68 C ATOM 200 C GLY A 13 -14.281 8.063 -1.210 1.00 2.90 C ATOM 201 O GLY A 13 -15.500 8.186 -1.088 1.00 3.39 O ATOM 0 H GLY A 13 -12.823 6.043 -0.621 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -12.913 7.578 -2.783 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -14.473 6.792 -2.922 1.00 2.68 H new ATOM 205 N ALA A 14 -13.407 8.756 -0.489 1.00 2.98 N ATOM 206 CA ALA A 14 -13.838 9.725 0.511 1.00 3.53 C ATOM 207 C ALA A 14 -12.788 10.813 0.716 1.00 3.27 C ATOM 208 O ALA A 14 -12.528 11.236 1.843 1.00 3.62 O ATOM 209 CB ALA A 14 -14.136 9.023 1.827 1.00 4.39 C ATOM 0 H ALA A 14 -12.395 8.665 -0.579 1.00 2.98 H new ATOM 0 HA ALA A 14 -14.748 10.203 0.149 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -14.457 9.757 2.566 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -14.928 8.289 1.677 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -13.237 8.519 2.182 1.00 4.39 H new ATOM 215 N GLY A 15 -12.188 11.265 -0.381 1.00 3.16 N ATOM 216 CA GLY A 15 -11.175 12.302 -0.299 1.00 3.15 C ATOM 217 C GLY A 15 -10.055 11.951 0.662 1.00 2.57 C ATOM 218 O GLY A 15 -9.813 10.777 0.942 1.00 2.77 O ATOM 0 H GLY A 15 -12.385 10.932 -1.325 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -10.757 12.475 -1.291 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -11.641 13.235 0.018 1.00 3.15 H new ATOM 222 N TYR A 16 -9.369 12.971 1.166 1.00 2.43 N ATOM 223 CA TYR A 16 -8.267 12.765 2.101 1.00 2.32 C ATOM 224 C TYR A 16 -8.683 11.837 3.237 1.00 1.87 C ATOM 225 O TYR A 16 -9.814 11.898 3.720 1.00 2.48 O ATOM 226 CB TYR A 16 -7.795 14.105 2.667 1.00 3.19 C ATOM 227 CG TYR A 16 -8.856 14.838 3.455 1.00 4.03 C ATOM 228 CD1 TYR A 16 -9.299 14.352 4.680 1.00 4.58 C ATOM 229 CD2 TYR A 16 -9.417 16.014 2.975 1.00 4.63 C ATOM 230 CE1 TYR A 16 -10.271 15.019 5.403 1.00 5.66 C ATOM 231 CE2 TYR A 16 -10.389 16.686 3.692 1.00 5.66 C ATOM 232 CZ TYR A 16 -10.809 16.186 4.907 1.00 6.16 C ATOM 233 OH TYR A 16 -11.780 16.851 5.620 1.00 7.33 O ATOM 0 H TYR A 16 -9.556 13.949 0.943 1.00 2.43 H new ATOM 0 HA TYR A 16 -7.445 12.298 1.558 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -6.931 13.934 3.309 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -7.462 14.739 1.846 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -8.877 13.439 5.073 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -9.088 16.410 2.026 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -10.607 14.627 6.352 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -10.817 17.598 3.303 1.00 5.66 H new ATOM 0 HH TYR A 16 -12.051 17.656 5.131 1.00 7.33 H new ATOM 243 N ASP A 17 -7.762 10.976 3.660 1.00 1.46 N ATOM 244 CA ASP A 17 -8.036 10.036 4.741 1.00 1.20 C ATOM 245 C ASP A 17 -9.329 9.271 4.477 1.00 1.19 C ATOM 246 O ASP A 17 -10.162 9.111 5.370 1.00 1.55 O ATOM 247 CB ASP A 17 -8.127 10.773 6.078 1.00 1.67 C ATOM 248 CG ASP A 17 -6.785 11.311 6.534 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.760 10.650 6.273 1.00 2.70 O ATOM 250 OD2 ASP A 17 -6.761 12.395 7.155 1.00 2.92 O ATOM 0 H ASP A 17 -6.821 10.910 3.271 1.00 1.46 H new ATOM 0 HA ASP A 17 -7.214 9.322 4.787 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -8.834 11.597 5.988 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -8.521 10.097 6.837 1.00 1.67 H new ATOM 255 N SER A 18 -9.489 8.804 3.244 1.00 1.48 N ATOM 256 CA SER A 18 -10.679 8.057 2.851 1.00 2.08 C ATOM 257 C SER A 18 -10.988 6.949 3.850 1.00 1.51 C ATOM 258 O SER A 18 -12.142 6.551 4.014 1.00 1.78 O ATOM 259 CB SER A 18 -10.485 7.455 1.458 1.00 2.99 C ATOM 260 OG SER A 18 -10.531 8.479 0.466 1.00 3.78 O ATOM 0 H SER A 18 -8.807 8.930 2.496 1.00 1.48 H new ATOM 0 HA SER A 18 -11.521 8.750 2.834 1.00 2.08 H new ATOM 0 HB2 SER A 18 -9.529 6.935 1.409 1.00 2.99 H new ATOM 0 HB3 SER A 18 -11.261 6.715 1.263 1.00 2.99 H new ATOM 0 HG SER A 18 -10.267 9.334 0.866 1.00 3.78 H new ATOM 265 N GLY A 19 -9.951 6.447 4.511 1.00 0.91 N ATOM 266 CA GLY A 19 -10.134 5.383 5.479 1.00 0.58 C ATOM 267 C GLY A 19 -9.912 4.015 4.867 1.00 0.47 C ATOM 268 O GLY A 19 -9.355 3.122 5.507 1.00 0.76 O ATOM 0 H GLY A 19 -8.987 6.758 4.393 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.442 5.525 6.309 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.142 5.437 5.891 1.00 0.58 H new ATOM 272 N THR A 20 -10.343 3.853 3.619 1.00 0.54 N ATOM 273 CA THR A 20 -10.184 2.589 2.911 1.00 0.59 C ATOM 274 C THR A 20 -8.870 2.571 2.137 1.00 0.47 C ATOM 275 O THR A 20 -8.150 1.573 2.137 1.00 0.57 O ATOM 276 CB THR A 20 -11.357 2.362 1.954 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.534 2.971 2.452 1.00 1.07 O ATOM 278 CG2 THR A 20 -11.662 0.899 1.717 1.00 1.11 C ATOM 0 H THR A 20 -10.806 4.583 3.078 1.00 0.54 H new ATOM 0 HA THR A 20 -10.168 1.785 3.647 1.00 0.59 H new ATOM 0 HB THR A 20 -11.050 2.810 1.009 1.00 0.90 H new ATOM 0 HG1 THR A 20 -13.272 2.817 1.826 1.00 1.07 H new ATOM 0 HG21 THR A 20 -12.503 0.809 1.030 1.00 1.11 H new ATOM 0 HG22 THR A 20 -10.788 0.410 1.286 1.00 1.11 H new ATOM 0 HG23 THR A 20 -11.914 0.422 2.664 1.00 1.11 H new ATOM 286 N CYS A 21 -8.562 3.687 1.483 1.00 0.52 N ATOM 287 CA CYS A 21 -7.333 3.804 0.710 1.00 0.61 C ATOM 288 C CYS A 21 -6.117 3.761 1.629 1.00 0.48 C ATOM 289 O CYS A 21 -5.187 2.985 1.408 1.00 0.66 O ATOM 290 CB CYS A 21 -7.332 5.106 -0.095 1.00 0.85 C ATOM 291 SG CYS A 21 -8.343 5.045 -1.609 1.00 1.24 S ATOM 0 H CYS A 21 -9.147 4.522 1.474 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.281 2.962 0.020 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -7.696 5.914 0.540 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -6.305 5.352 -0.366 1.00 0.85 H new ATOM 296 N ASP A 22 -6.137 4.595 2.662 1.00 0.34 N ATOM 297 CA ASP A 22 -5.040 4.651 3.621 1.00 0.44 C ATOM 298 C ASP A 22 -4.777 3.273 4.218 1.00 0.43 C ATOM 299 O ASP A 22 -3.628 2.864 4.376 1.00 0.67 O ATOM 300 CB ASP A 22 -5.358 5.652 4.733 1.00 0.61 C ATOM 301 CG ASP A 22 -4.193 5.850 5.684 1.00 1.06 C ATOM 302 OD1 ASP A 22 -3.246 5.036 5.639 1.00 1.39 O ATOM 303 OD2 ASP A 22 -4.229 6.818 6.472 1.00 1.67 O ATOM 0 H ASP A 22 -6.901 5.242 2.857 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.143 4.979 3.096 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -5.628 6.610 4.289 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -6.226 5.305 5.293 1.00 0.61 H new ATOM 308 N TYR A 23 -5.851 2.561 4.544 1.00 0.36 N ATOM 309 CA TYR A 23 -5.735 1.227 5.119 1.00 0.52 C ATOM 310 C TYR A 23 -5.133 0.260 4.106 1.00 0.51 C ATOM 311 O TYR A 23 -4.113 -0.376 4.372 1.00 0.64 O ATOM 312 CB TYR A 23 -7.104 0.724 5.576 1.00 0.74 C ATOM 313 CG TYR A 23 -7.082 0.063 6.936 1.00 1.01 C ATOM 314 CD1 TYR A 23 -7.209 0.817 8.096 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.934 -1.313 7.059 1.00 1.36 C ATOM 316 CE1 TYR A 23 -7.188 0.217 9.341 1.00 1.68 C ATOM 317 CE2 TYR A 23 -6.913 -1.919 8.300 1.00 1.64 C ATOM 318 CZ TYR A 23 -7.040 -1.150 9.437 1.00 1.66 C ATOM 319 OH TYR A 23 -7.019 -1.750 10.676 1.00 2.01 O ATOM 0 H TYR A 23 -6.810 2.886 4.420 1.00 0.36 H new ATOM 0 HA TYR A 23 -5.074 1.282 5.984 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -7.801 1.562 5.600 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -7.485 0.014 4.842 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -7.326 1.888 8.024 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -6.834 -1.918 6.170 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -7.287 0.816 10.234 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.798 -2.990 8.379 1.00 1.64 H new ATOM 0 HH TYR A 23 -6.909 -2.718 10.569 1.00 2.01 H new ATOM 329 N MET A 24 -5.768 0.157 2.941 1.00 0.59 N ATOM 330 CA MET A 24 -5.294 -0.724 1.882 1.00 0.77 C ATOM 331 C MET A 24 -3.795 -0.564 1.663 1.00 0.65 C ATOM 332 O MET A 24 -3.021 -1.492 1.873 1.00 0.72 O ATOM 333 CB MET A 24 -6.034 -0.413 0.584 1.00 1.07 C ATOM 334 CG MET A 24 -6.647 -1.633 -0.071 1.00 1.89 C ATOM 335 SD MET A 24 -5.652 -2.273 -1.431 1.00 2.84 S ATOM 336 CE MET A 24 -5.420 -0.790 -2.407 1.00 3.89 C ATOM 0 H MET A 24 -6.615 0.676 2.708 1.00 0.59 H new ATOM 0 HA MET A 24 -5.490 -1.753 2.183 1.00 0.77 H new ATOM 0 HB2 MET A 24 -6.821 0.313 0.789 1.00 1.07 H new ATOM 0 HB3 MET A 24 -5.342 0.056 -0.116 1.00 1.07 H new ATOM 0 HG2 MET A 24 -6.776 -2.415 0.677 1.00 1.89 H new ATOM 0 HG3 MET A 24 -7.640 -1.380 -0.442 1.00 1.89 H new ATOM 0 HE1 MET A 24 -5.674 -0.995 -3.447 1.00 3.89 H new ATOM 0 HE2 MET A 24 -6.065 0.001 -2.025 1.00 3.89 H new ATOM 0 HE3 MET A 24 -4.379 -0.472 -2.344 1.00 3.89 H new ATOM 346 N TYR A 25 -3.401 0.626 1.233 1.00 0.67 N ATOM 347 CA TYR A 25 -2.002 0.927 0.974 1.00 0.82 C ATOM 348 C TYR A 25 -1.108 0.481 2.128 1.00 0.67 C ATOM 349 O TYR A 25 -0.271 -0.408 1.971 1.00 0.70 O ATOM 350 CB TYR A 25 -1.837 2.428 0.737 1.00 1.04 C ATOM 351 CG TYR A 25 -0.702 2.782 -0.195 1.00 1.51 C ATOM 352 CD1 TYR A 25 0.484 2.060 -0.178 1.00 1.93 C ATOM 353 CD2 TYR A 25 -0.814 3.837 -1.092 1.00 1.87 C ATOM 354 CE1 TYR A 25 1.527 2.378 -1.026 1.00 2.36 C ATOM 355 CE2 TYR A 25 0.225 4.163 -1.944 1.00 2.36 C ATOM 356 CZ TYR A 25 1.383 3.438 -1.916 1.00 2.49 C ATOM 357 OH TYR A 25 2.428 3.751 -2.754 1.00 3.00 O ATOM 0 H TYR A 25 -4.037 1.404 1.055 1.00 0.67 H new ATOM 0 HA TYR A 25 -1.696 0.376 0.085 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -2.766 2.825 0.328 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -1.674 2.921 1.695 1.00 1.04 H new ATOM 0 HD1 TYR A 25 0.593 1.235 0.511 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -1.728 4.412 -1.124 1.00 1.87 H new ATOM 0 HE1 TYR A 25 2.445 1.810 -0.999 1.00 2.36 H new ATOM 0 HE2 TYR A 25 0.121 4.990 -2.631 1.00 2.36 H new ATOM 0 HH TYR A 25 2.178 4.513 -3.318 1.00 3.00 H new ATOM 367 N SER A 26 -1.286 1.108 3.286 1.00 0.66 N ATOM 368 CA SER A 26 -0.490 0.786 4.466 1.00 0.76 C ATOM 369 C SER A 26 -0.459 -0.717 4.731 1.00 0.64 C ATOM 370 O SER A 26 0.544 -1.252 5.202 1.00 0.98 O ATOM 371 CB SER A 26 -1.039 1.517 5.692 1.00 0.92 C ATOM 372 OG SER A 26 0.008 2.079 6.464 1.00 1.33 O ATOM 0 H SER A 26 -1.976 1.844 3.433 1.00 0.66 H new ATOM 0 HA SER A 26 0.531 1.116 4.274 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.723 2.304 5.374 1.00 0.92 H new ATOM 0 HB3 SER A 26 -1.615 0.823 6.305 1.00 0.92 H new ATOM 0 HG SER A 26 -0.370 2.542 7.241 1.00 1.33 H new ATOM 378 N HIS A 27 -1.565 -1.394 4.438 1.00 0.38 N ATOM 379 CA HIS A 27 -1.659 -2.834 4.661 1.00 0.53 C ATOM 380 C HIS A 27 -1.047 -3.621 3.507 1.00 0.44 C ATOM 381 O HIS A 27 -0.013 -4.270 3.663 1.00 0.56 O ATOM 382 CB HIS A 27 -3.119 -3.244 4.853 1.00 0.80 C ATOM 383 CG HIS A 27 -3.285 -4.623 5.411 1.00 1.28 C ATOM 384 ND1 HIS A 27 -3.007 -5.765 4.689 1.00 1.97 N ATOM 385 CD2 HIS A 27 -3.703 -5.042 6.629 1.00 1.90 C ATOM 386 CE1 HIS A 27 -3.248 -6.826 5.439 1.00 2.28 C ATOM 387 NE2 HIS A 27 -3.670 -6.414 6.619 1.00 2.22 N ATOM 0 H HIS A 27 -2.407 -0.971 4.047 1.00 0.38 H new ATOM 0 HA HIS A 27 -1.095 -3.067 5.564 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -3.604 -2.530 5.520 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -3.634 -3.185 3.894 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -4.006 -4.414 7.454 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -3.121 -7.855 5.137 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -3.930 -7.018 7.399 1.00 2.22 H new ATOM 396 N CYS A 28 -1.696 -3.562 2.351 1.00 0.44 N ATOM 397 CA CYS A 28 -1.230 -4.269 1.163 1.00 0.55 C ATOM 398 C CYS A 28 0.271 -4.076 0.955 1.00 0.55 C ATOM 399 O CYS A 28 0.991 -5.025 0.643 1.00 0.81 O ATOM 400 CB CYS A 28 -1.995 -3.777 -0.065 1.00 0.70 C ATOM 401 SG CYS A 28 -2.184 -5.024 -1.381 1.00 0.99 S ATOM 0 H CYS A 28 -2.553 -3.028 2.210 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.416 -5.334 1.306 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -2.984 -3.443 0.248 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -1.480 -2.908 -0.475 1.00 0.70 H new ATOM 406 N PHE A 29 0.735 -2.843 1.126 1.00 0.57 N ATOM 407 CA PHE A 29 2.150 -2.528 0.956 1.00 0.80 C ATOM 408 C PHE A 29 2.921 -2.760 2.249 1.00 1.35 C ATOM 409 O PHE A 29 4.124 -3.024 2.229 1.00 2.07 O ATOM 410 CB PHE A 29 2.321 -1.078 0.500 1.00 1.15 C ATOM 411 CG PHE A 29 1.757 -0.806 -0.865 1.00 1.54 C ATOM 412 CD1 PHE A 29 0.389 -0.851 -1.085 1.00 2.07 C ATOM 413 CD2 PHE A 29 2.594 -0.508 -1.929 1.00 1.95 C ATOM 414 CE1 PHE A 29 -0.133 -0.601 -2.341 1.00 2.69 C ATOM 415 CE2 PHE A 29 2.076 -0.258 -3.186 1.00 2.52 C ATOM 416 CZ PHE A 29 0.713 -0.302 -3.393 1.00 2.80 C ATOM 0 H PHE A 29 0.153 -2.045 1.382 1.00 0.57 H new ATOM 0 HA PHE A 29 2.553 -3.192 0.191 1.00 0.80 H new ATOM 0 HB2 PHE A 29 1.837 -0.420 1.222 1.00 1.15 H new ATOM 0 HB3 PHE A 29 3.382 -0.828 0.502 1.00 1.15 H new ATOM 0 HD1 PHE A 29 -0.276 -1.084 -0.267 1.00 2.07 H new ATOM 0 HD2 PHE A 29 3.662 -0.471 -1.774 1.00 1.95 H new ATOM 0 HE1 PHE A 29 -1.201 -0.639 -2.500 1.00 2.69 H new ATOM 0 HE2 PHE A 29 2.739 -0.028 -4.007 1.00 2.52 H new ATOM 0 HZ PHE A 29 0.308 -0.103 -4.374 1.00 2.80 H new