USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.639 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -3.42! X(o=-3.4!,f=-3.1) USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.167) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.425 2.909 4.932 1.00 0.00 N ATOM 13 CA CYS A 2 -7.574 2.417 3.853 1.00 0.00 C ATOM 14 C CYS A 2 -6.283 1.826 4.402 1.00 0.00 C ATOM 15 O CYS A 2 -5.952 2.012 5.573 1.00 0.00 O ATOM 16 CB CYS A 2 -7.240 3.555 2.889 1.00 0.00 C ATOM 17 SG CYS A 2 -6.792 5.038 3.831 1.00 0.00 S ATOM 0 HA CYS A 2 -8.119 1.635 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.416 3.263 2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.096 3.764 2.247 1.00 0.00 H new ATOM 22 N ALA A 3 -5.555 1.113 3.547 1.00 0.00 N ATOM 23 CA ALA A 3 -4.300 0.503 3.957 1.00 0.00 C ATOM 24 C ALA A 3 -3.202 1.562 4.059 1.00 0.00 C ATOM 25 O ALA A 3 -2.697 2.048 3.046 1.00 0.00 O ATOM 26 CB ALA A 3 -3.888 -0.569 2.944 1.00 0.00 C ATOM 0 H ALA A 3 -5.812 0.946 2.574 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.439 0.043 4.935 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.947 -1.022 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.661 -1.336 2.891 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.762 -0.113 1.962 1.00 0.00 H new ATOM 32 N LYS A 4 -2.839 1.905 5.290 1.00 0.00 N ATOM 33 CA LYS A 4 -1.798 2.901 5.536 1.00 0.00 C ATOM 34 C LYS A 4 -0.431 2.342 5.158 1.00 0.00 C ATOM 35 O LYS A 4 -0.319 1.208 4.702 1.00 0.00 O ATOM 36 CB LYS A 4 -1.792 3.295 7.013 1.00 0.00 C ATOM 37 CG LYS A 4 -3.011 4.172 7.309 1.00 0.00 C ATOM 38 CD LYS A 4 -3.190 4.334 8.824 1.00 0.00 C ATOM 39 CE LYS A 4 -2.061 5.188 9.410 1.00 0.00 C ATOM 40 NZ LYS A 4 -2.367 5.498 10.836 1.00 0.00 N ATOM 0 H LYS A 4 -3.250 1.508 6.135 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.007 3.779 4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.811 2.403 7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.875 3.834 7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.887 5.150 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.905 3.724 6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.153 4.800 9.035 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.198 3.354 9.302 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.112 4.657 9.337 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.954 6.111 8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.602 6.078 11.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.264 6.021 10.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.448 4.612 11.374 1.00 0.00 H new ATOM 54 N GLU A 5 0.610 3.145 5.347 1.00 0.00 N ATOM 55 CA GLU A 5 1.959 2.706 5.017 1.00 0.00 C ATOM 56 C GLU A 5 2.309 1.423 5.768 1.00 0.00 C ATOM 57 O GLU A 5 2.168 1.343 6.987 1.00 0.00 O ATOM 58 CB GLU A 5 2.963 3.806 5.369 1.00 0.00 C ATOM 59 CG GLU A 5 4.381 3.335 5.042 1.00 0.00 C ATOM 60 CD GLU A 5 5.359 4.494 5.201 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.907 5.586 5.504 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.544 4.272 5.022 1.00 0.00 O ATOM 0 H GLU A 5 0.547 4.091 5.722 1.00 0.00 H new ATOM 0 HA GLU A 5 2.005 2.503 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.733 4.713 4.811 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.887 4.055 6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.663 2.515 5.703 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.421 2.951 4.023 1.00 0.00 H new ATOM 69 N GLY A 6 2.770 0.426 5.019 1.00 0.00 N ATOM 70 CA GLY A 6 3.148 -0.856 5.603 1.00 0.00 C ATOM 71 C GLY A 6 1.958 -1.810 5.661 1.00 0.00 C ATOM 72 O GLY A 6 2.109 -2.978 6.020 1.00 0.00 O ATOM 0 H GLY A 6 2.891 0.481 4.008 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.948 -1.305 5.014 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.541 -0.699 6.608 1.00 0.00 H new ATOM 76 N GLU A 7 0.774 -1.308 5.319 1.00 0.00 N ATOM 77 CA GLU A 7 -0.427 -2.138 5.354 1.00 0.00 C ATOM 78 C GLU A 7 -0.574 -2.936 4.066 1.00 0.00 C ATOM 79 O GLU A 7 -0.121 -2.510 3.005 1.00 0.00 O ATOM 80 CB GLU A 7 -1.668 -1.267 5.560 1.00 0.00 C ATOM 81 CG GLU A 7 -1.506 -0.442 6.837 1.00 0.00 C ATOM 82 CD GLU A 7 -1.443 -1.364 8.050 1.00 0.00 C ATOM 83 OE1 GLU A 7 -0.346 -1.752 8.418 1.00 0.00 O ATOM 84 OE2 GLU A 7 -2.491 -1.665 8.596 1.00 0.00 O ATOM 0 H GLU A 7 0.621 -0.345 5.019 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.330 -2.833 6.188 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.809 -0.607 4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.557 -1.893 5.629 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.598 0.158 6.779 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.341 0.251 6.940 1.00 0.00 H new ATOM 91 N VAL A 8 -1.208 -4.100 4.171 1.00 0.00 N ATOM 92 CA VAL A 8 -1.406 -4.954 3.008 1.00 0.00 C ATOM 93 C VAL A 8 -2.453 -4.367 2.073 1.00 0.00 C ATOM 94 O VAL A 8 -3.520 -3.939 2.512 1.00 0.00 O ATOM 95 CB VAL A 8 -1.834 -6.357 3.446 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.175 -7.195 2.212 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.686 -7.026 4.207 1.00 0.00 C ATOM 0 H VAL A 8 -1.590 -4.470 5.042 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.459 -5.017 2.473 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.709 -6.283 4.092 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.480 -8.194 2.524 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.990 -6.721 1.664 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.299 -7.267 1.568 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.990 -8.025 4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.187 -7.098 3.558 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.437 -6.431 5.086 1.00 0.00 H new ATOM 107 N CYS A 9 -2.139 -4.348 0.778 1.00 0.00 N ATOM 108 CA CYS A 9 -3.072 -3.807 -0.209 1.00 0.00 C ATOM 109 C CYS A 9 -3.157 -4.726 -1.426 1.00 0.00 C ATOM 110 O CYS A 9 -2.393 -5.682 -1.548 1.00 0.00 O ATOM 111 CB CYS A 9 -2.628 -2.408 -0.649 1.00 0.00 C ATOM 112 SG CYS A 9 -1.969 -2.467 -2.340 1.00 0.00 S ATOM 0 H CYS A 9 -1.261 -4.695 0.392 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.057 -3.741 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.471 -1.719 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.868 -2.028 0.033 1.00 0.00 H new ATOM 117 N SER A 10 -4.095 -4.430 -2.321 1.00 0.00 N ATOM 118 CA SER A 10 -4.276 -5.236 -3.528 1.00 0.00 C ATOM 119 C SER A 10 -4.961 -6.554 -3.199 1.00 0.00 C ATOM 120 O SER A 10 -5.742 -7.073 -3.996 1.00 0.00 O ATOM 121 CB SER A 10 -2.927 -5.521 -4.170 1.00 0.00 C ATOM 122 OG SER A 10 -3.055 -5.464 -5.584 1.00 0.00 O ATOM 0 H SER A 10 -4.739 -3.643 -2.236 1.00 0.00 H new ATOM 0 HA SER A 10 -4.903 -4.674 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.190 -4.793 -3.831 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.568 -6.504 -3.866 1.00 0.00 H new ATOM 0 HG SER A 10 -2.186 -5.646 -5.999 1.00 0.00 H new ATOM 128 N TRP A 11 -4.671 -7.086 -2.018 1.00 0.00 N ATOM 129 CA TRP A 11 -5.276 -8.343 -1.590 1.00 0.00 C ATOM 130 C TRP A 11 -6.758 -8.143 -1.295 1.00 0.00 C ATOM 131 O TRP A 11 -7.371 -8.931 -0.574 1.00 0.00 O ATOM 132 CB TRP A 11 -4.564 -8.871 -0.343 1.00 0.00 C ATOM 133 CG TRP A 11 -3.868 -10.152 -0.667 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.552 -10.398 -0.471 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.431 -11.361 -1.242 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.277 -11.691 -0.883 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.403 -12.324 -1.368 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.726 -11.710 -1.661 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -3.652 -13.595 -1.891 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -5.982 -12.987 -2.188 1.00 0.00 C ATOM 141 CH2 TRP A 11 -4.945 -13.928 -2.303 1.00 0.00 C ATOM 0 H TRP A 11 -4.027 -6.672 -1.344 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.172 -9.071 -2.394 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.844 -8.135 0.016 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.284 -9.030 0.459 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.835 -9.702 -0.061 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.354 -12.123 -0.834 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.529 -10.993 -1.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.851 -14.315 -1.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.981 -13.247 -2.506 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.147 -14.908 -2.710 1.00 0.00 H new ATOM 152 N GLY A 12 -7.328 -7.083 -1.865 1.00 0.00 N ATOM 153 CA GLY A 12 -8.741 -6.782 -1.662 1.00 0.00 C ATOM 154 C GLY A 12 -8.914 -5.426 -0.984 1.00 0.00 C ATOM 155 O GLY A 12 -10.036 -4.990 -0.728 1.00 0.00 O ATOM 0 H GLY A 12 -6.836 -6.423 -2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.259 -6.783 -2.621 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.199 -7.560 -1.051 1.00 0.00 H new ATOM 159 N LYS A 13 -7.794 -4.766 -0.699 1.00 0.00 N ATOM 160 CA LYS A 13 -7.826 -3.457 -0.052 1.00 0.00 C ATOM 161 C LYS A 13 -6.986 -2.455 -0.835 1.00 0.00 C ATOM 162 O LYS A 13 -5.989 -2.817 -1.460 1.00 0.00 O ATOM 163 CB LYS A 13 -7.291 -3.564 1.380 1.00 0.00 C ATOM 164 CG LYS A 13 -8.179 -4.521 2.184 1.00 0.00 C ATOM 165 CD LYS A 13 -7.820 -4.456 3.676 1.00 0.00 C ATOM 166 CE LYS A 13 -6.446 -5.087 3.926 1.00 0.00 C ATOM 167 NZ LYS A 13 -6.219 -5.207 5.393 1.00 0.00 N ATOM 0 H LYS A 13 -6.857 -5.114 -0.905 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.859 -3.111 -0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.263 -3.926 1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.278 -2.581 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.228 -4.259 2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.053 -5.540 1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.816 -3.419 4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.578 -4.977 4.261 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.393 -6.069 3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.665 -4.476 3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.287 -5.635 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.253 -4.263 5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.959 -5.807 5.811 1.00 0.00 H new ATOM 181 N LYS A 14 -7.395 -1.192 -0.795 1.00 0.00 N ATOM 182 CA LYS A 14 -6.674 -0.139 -1.501 1.00 0.00 C ATOM 183 C LYS A 14 -5.913 0.730 -0.513 1.00 0.00 C ATOM 184 O LYS A 14 -6.440 1.126 0.525 1.00 0.00 O ATOM 185 CB LYS A 14 -7.660 0.722 -2.295 1.00 0.00 C ATOM 186 CG LYS A 14 -8.354 -0.139 -3.352 1.00 0.00 C ATOM 187 CD LYS A 14 -9.342 0.723 -4.146 1.00 0.00 C ATOM 188 CE LYS A 14 -10.043 -0.138 -5.201 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.009 0.701 -5.963 1.00 0.00 N ATOM 0 H LYS A 14 -8.218 -0.873 -0.284 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.963 -0.599 -2.187 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.400 1.159 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.134 1.549 -2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.615 -0.575 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.879 -0.967 -2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.078 1.163 -3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.816 1.548 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.308 -0.572 -5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.564 -0.967 -4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.486 0.117 -6.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.717 1.095 -5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.500 1.478 -6.432 1.00 0.00 H new ATOM 203 N CYS A 15 -4.665 1.018 -0.849 1.00 0.00 N ATOM 204 CA CYS A 15 -3.824 1.838 0.007 1.00 0.00 C ATOM 205 C CYS A 15 -4.403 3.244 0.113 1.00 0.00 C ATOM 206 O CYS A 15 -5.147 3.687 -0.763 1.00 0.00 O ATOM 207 CB CYS A 15 -2.414 1.899 -0.574 1.00 0.00 C ATOM 208 SG CYS A 15 -1.228 2.318 0.730 1.00 0.00 S ATOM 0 H CYS A 15 -4.214 0.697 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.786 1.397 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.153 0.939 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.371 2.643 -1.370 1.00 0.00 H new ATOM 213 N CYS A 16 -4.073 3.935 1.194 1.00 0.00 N ATOM 214 CA CYS A 16 -4.579 5.281 1.414 1.00 0.00 C ATOM 215 C CYS A 16 -4.138 6.206 0.287 1.00 0.00 C ATOM 216 O CYS A 16 -4.915 7.039 -0.181 1.00 0.00 O ATOM 217 CB CYS A 16 -4.048 5.805 2.751 1.00 0.00 C ATOM 218 SG CYS A 16 -4.799 4.877 4.116 1.00 0.00 S ATOM 0 H CYS A 16 -3.459 3.587 1.930 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.668 5.254 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.963 5.706 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.275 6.866 2.852 1.00 0.00 H new ATOM 223 N ASP A 17 -2.898 6.047 -0.150 1.00 0.00 N ATOM 224 CA ASP A 17 -2.365 6.868 -1.236 1.00 0.00 C ATOM 225 C ASP A 17 -1.659 5.996 -2.273 1.00 0.00 C ATOM 226 O ASP A 17 -0.443 5.840 -2.241 1.00 0.00 O ATOM 227 CB ASP A 17 -1.387 7.902 -0.674 1.00 0.00 C ATOM 228 CG ASP A 17 -2.150 8.996 0.068 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.361 9.043 -0.067 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.510 9.771 0.762 1.00 0.00 O ATOM 0 H ASP A 17 -2.242 5.362 0.226 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.194 7.382 -1.722 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.682 7.418 0.001 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.803 8.340 -1.484 1.00 0.00 H new ATOM 235 N LEU A 18 -2.430 5.440 -3.199 1.00 0.00 N ATOM 236 CA LEU A 18 -1.871 4.591 -4.248 1.00 0.00 C ATOM 237 C LEU A 18 -1.006 5.410 -5.199 1.00 0.00 C ATOM 238 O LEU A 18 -0.224 4.858 -5.973 1.00 0.00 O ATOM 239 CB LEU A 18 -3.004 3.916 -5.023 1.00 0.00 C ATOM 240 CG LEU A 18 -3.631 2.805 -4.168 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.983 2.414 -4.764 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.726 1.560 -4.149 1.00 0.00 C ATOM 0 H LEU A 18 -3.442 5.560 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.245 3.829 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.762 4.652 -5.291 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.621 3.498 -5.954 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.753 3.177 -3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.432 1.625 -4.160 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.641 3.283 -4.774 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.841 2.055 -5.783 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.187 0.784 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.594 1.191 -5.166 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.755 1.822 -3.729 1.00 0.00 H new ATOM 254 N ASP A 19 -1.155 6.725 -5.137 1.00 0.00 N ATOM 255 CA ASP A 19 -0.384 7.612 -5.998 1.00 0.00 C ATOM 256 C ASP A 19 1.041 7.768 -5.479 1.00 0.00 C ATOM 257 O ASP A 19 1.975 7.941 -6.260 1.00 0.00 O ATOM 258 CB ASP A 19 -1.059 8.982 -6.061 1.00 0.00 C ATOM 259 CG ASP A 19 -2.458 8.846 -6.652 1.00 0.00 C ATOM 260 OD1 ASP A 19 -3.389 8.668 -5.885 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.577 8.923 -7.864 1.00 0.00 O ATOM 0 H ASP A 19 -1.798 7.200 -4.504 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.344 7.175 -6.996 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.117 9.414 -5.062 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.463 9.663 -6.669 1.00 0.00 H new ATOM 266 N ASN A 20 1.200 7.712 -4.159 1.00 0.00 N ATOM 267 CA ASN A 20 2.519 7.851 -3.552 1.00 0.00 C ATOM 268 C ASN A 20 3.006 6.514 -3.001 1.00 0.00 C ATOM 269 O ASN A 20 4.178 6.375 -2.655 1.00 0.00 O ATOM 270 CB ASN A 20 2.471 8.885 -2.428 1.00 0.00 C ATOM 271 CG ASN A 20 2.026 10.230 -2.970 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.506 10.676 -4.013 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.120 10.899 -2.318 1.00 0.00 N ATOM 0 H ASN A 20 0.438 7.573 -3.495 1.00 0.00 H new ATOM 0 HA ASN A 20 3.216 8.184 -4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.784 8.554 -1.649 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.455 8.978 -1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.801 11.802 -2.670 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.729 10.521 -1.455 1.00 0.00 H new ATOM 280 N PHE A 21 2.100 5.540 -2.928 1.00 0.00 N ATOM 281 CA PHE A 21 2.443 4.213 -2.415 1.00 0.00 C ATOM 282 C PHE A 21 2.079 3.133 -3.427 1.00 0.00 C ATOM 283 O PHE A 21 1.246 3.348 -4.307 1.00 0.00 O ATOM 284 CB PHE A 21 1.719 3.946 -1.096 1.00 0.00 C ATOM 285 CG PHE A 21 2.233 4.887 -0.033 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.890 6.239 -0.083 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.023 4.406 1.019 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.334 7.115 0.914 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.473 5.283 2.014 1.00 0.00 C ATOM 290 CZ PHE A 21 3.126 6.637 1.962 1.00 0.00 C ATOM 0 H PHE A 21 1.127 5.643 -3.216 1.00 0.00 H new ATOM 0 HA PHE A 21 3.519 4.186 -2.243 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.645 4.081 -1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.876 2.913 -0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.280 6.610 -0.893 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.285 3.359 1.063 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.065 8.160 0.874 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.088 4.914 2.821 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.470 7.313 2.731 1.00 0.00 H new ATOM 300 N TYR A 22 2.722 1.977 -3.299 1.00 0.00 N ATOM 301 CA TYR A 22 2.474 0.870 -4.212 1.00 0.00 C ATOM 302 C TYR A 22 2.441 -0.455 -3.466 1.00 0.00 C ATOM 303 O TYR A 22 2.893 -0.545 -2.325 1.00 0.00 O ATOM 304 CB TYR A 22 3.570 0.804 -5.265 1.00 0.00 C ATOM 305 CG TYR A 22 4.882 0.471 -4.626 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.217 -0.858 -4.359 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.799 1.488 -4.367 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.458 -1.165 -3.839 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.039 1.180 -3.830 1.00 0.00 C ATOM 310 CZ TYR A 22 7.380 -0.150 -3.567 1.00 0.00 C ATOM 311 OH TYR A 22 8.621 -0.459 -3.052 1.00 0.00 O ATOM 0 H TYR A 22 3.415 1.784 -2.576 1.00 0.00 H new ATOM 0 HA TYR A 22 1.507 1.042 -4.685 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.320 0.052 -6.013 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.643 1.759 -5.785 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.505 -1.645 -4.559 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.544 2.515 -4.584 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.718 -2.194 -3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.744 1.969 -3.614 1.00 0.00 H new ATOM 0 HH TYR A 22 9.136 0.365 -2.924 1.00 0.00 H new ATOM 321 N CYS A 23 1.915 -1.484 -4.127 1.00 0.00 N ATOM 322 CA CYS A 23 1.839 -2.804 -3.522 1.00 0.00 C ATOM 323 C CYS A 23 2.970 -3.700 -4.064 1.00 0.00 C ATOM 324 O CYS A 23 2.936 -4.096 -5.229 1.00 0.00 O ATOM 325 CB CYS A 23 0.487 -3.454 -3.817 1.00 0.00 C ATOM 326 SG CYS A 23 -0.384 -3.716 -2.247 1.00 0.00 S ATOM 0 H CYS A 23 1.539 -1.427 -5.073 1.00 0.00 H new ATOM 0 HA CYS A 23 1.949 -2.693 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.103 -2.817 -4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.628 -4.403 -4.334 1.00 0.00 H new ATOM 331 N PRO A 24 3.963 -4.026 -3.259 1.00 0.00 N ATOM 332 CA PRO A 24 5.106 -4.892 -3.688 1.00 0.00 C ATOM 333 C PRO A 24 4.645 -6.205 -4.307 1.00 0.00 C ATOM 334 O PRO A 24 3.616 -6.756 -3.930 1.00 0.00 O ATOM 335 CB PRO A 24 5.850 -5.175 -2.382 1.00 0.00 C ATOM 336 CG PRO A 24 5.532 -4.028 -1.503 1.00 0.00 C ATOM 337 CD PRO A 24 4.121 -3.601 -1.858 1.00 0.00 C ATOM 0 HA PRO A 24 5.710 -4.404 -4.453 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.523 -6.115 -1.938 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.924 -5.258 -2.550 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.600 -4.312 -0.453 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.237 -3.211 -1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.385 -4.078 -1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.991 -2.524 -1.750 1.00 0.00 H new ATOM 345 N MET A 25 5.419 -6.700 -5.262 1.00 0.00 N ATOM 346 CA MET A 25 5.079 -7.954 -5.929 1.00 0.00 C ATOM 347 C MET A 25 5.599 -9.147 -5.130 1.00 0.00 C ATOM 348 O MET A 25 6.504 -9.855 -5.573 1.00 0.00 O ATOM 349 CB MET A 25 5.683 -7.978 -7.336 1.00 0.00 C ATOM 350 CG MET A 25 4.971 -9.033 -8.187 1.00 0.00 C ATOM 351 SD MET A 25 3.283 -8.490 -8.547 1.00 0.00 S ATOM 352 CE MET A 25 2.717 -10.015 -9.341 1.00 0.00 C ATOM 0 H MET A 25 6.278 -6.260 -5.592 1.00 0.00 H new ATOM 0 HA MET A 25 3.993 -8.023 -5.998 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.586 -6.997 -7.800 1.00 0.00 H new ATOM 0 HB3 MET A 25 6.749 -8.200 -7.281 1.00 0.00 H new ATOM 0 HG2 MET A 25 5.517 -9.194 -9.116 1.00 0.00 H new ATOM 0 HG3 MET A 25 4.952 -9.987 -7.660 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.678 -9.901 -9.649 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.334 -10.221 -10.215 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.797 -10.843 -8.637 1.00 0.00 H new ATOM 362 N GLU A 26 5.015 -9.365 -3.955 1.00 0.00 N ATOM 363 CA GLU A 26 5.417 -10.470 -3.100 1.00 0.00 C ATOM 364 C GLU A 26 4.190 -11.194 -2.559 1.00 0.00 C ATOM 365 O GLU A 26 3.054 -10.836 -2.872 1.00 0.00 O ATOM 366 CB GLU A 26 6.267 -9.959 -1.936 1.00 0.00 C ATOM 367 CG GLU A 26 7.545 -9.318 -2.480 1.00 0.00 C ATOM 368 CD GLU A 26 8.407 -8.815 -1.326 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.950 -8.881 -0.197 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.513 -8.370 -1.590 1.00 0.00 O ATOM 0 H GLU A 26 4.263 -8.790 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 26 6.009 -11.167 -3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.703 -9.232 -1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.517 -10.781 -1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.102 -10.044 -3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.293 -8.491 -3.144 1.00 0.00 H new ATOM 377 N PHE A 27 4.429 -12.212 -1.749 1.00 0.00 N ATOM 378 CA PHE A 27 3.344 -12.991 -1.163 1.00 0.00 C ATOM 379 C PHE A 27 2.438 -12.096 -0.324 1.00 0.00 C ATOM 380 O PHE A 27 1.213 -12.186 -0.405 1.00 0.00 O ATOM 381 CB PHE A 27 3.909 -14.119 -0.295 1.00 0.00 C ATOM 382 CG PHE A 27 2.770 -14.942 0.262 1.00 0.00 C ATOM 383 CD1 PHE A 27 2.055 -15.797 -0.583 1.00 0.00 C ATOM 384 CD2 PHE A 27 2.431 -14.852 1.617 1.00 0.00 C ATOM 385 CE1 PHE A 27 0.999 -16.561 -0.076 1.00 0.00 C ATOM 386 CE2 PHE A 27 1.374 -15.618 2.126 1.00 0.00 C ATOM 387 CZ PHE A 27 0.657 -16.472 1.279 1.00 0.00 C ATOM 0 H PHE A 27 5.363 -12.520 -1.481 1.00 0.00 H new ATOM 0 HA PHE A 27 2.757 -13.426 -1.972 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.573 -14.750 -0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.504 -13.704 0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.319 -15.867 -1.628 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.984 -14.193 2.270 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.447 -17.220 -0.730 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.112 -15.550 3.172 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.159 -17.061 1.670 1.00 0.00 H new ATOM 397 N ILE A 28 3.051 -11.235 0.487 1.00 0.00 N ATOM 398 CA ILE A 28 2.301 -10.324 1.347 1.00 0.00 C ATOM 399 C ILE A 28 2.741 -8.875 1.125 1.00 0.00 C ATOM 400 O ILE A 28 3.517 -8.325 1.906 1.00 0.00 O ATOM 401 CB ILE A 28 2.510 -10.704 2.811 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.985 -11.063 3.037 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.622 -11.901 3.156 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.265 -11.208 4.537 1.00 0.00 C ATOM 0 H ILE A 28 4.064 -11.150 0.566 1.00 0.00 H new ATOM 0 HA ILE A 28 1.244 -10.407 1.094 1.00 0.00 H new ATOM 0 HB ILE A 28 2.243 -9.864 3.452 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.224 -11.994 2.522 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.625 -10.290 2.612 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.769 -12.174 4.201 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.577 -11.637 2.994 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.886 -12.745 2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.314 -11.463 4.688 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.044 -10.267 5.041 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.637 -11.997 4.950 1.00 0.00 H new ATOM 416 N PRO A 29 2.262 -8.252 0.075 1.00 0.00 N ATOM 417 CA PRO A 29 2.611 -6.838 -0.260 1.00 0.00 C ATOM 418 C PRO A 29 2.237 -5.874 0.849 1.00 0.00 C ATOM 419 O PRO A 29 1.262 -6.091 1.556 1.00 0.00 O ATOM 420 CB PRO A 29 1.753 -6.523 -1.485 1.00 0.00 C ATOM 421 CG PRO A 29 1.415 -7.845 -2.081 1.00 0.00 C ATOM 422 CD PRO A 29 1.334 -8.824 -0.915 1.00 0.00 C ATOM 0 HA PRO A 29 3.684 -6.731 -0.419 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.853 -5.977 -1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.296 -5.899 -2.195 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.468 -7.800 -2.619 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.175 -8.155 -2.799 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.320 -8.897 -0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.633 -9.829 -1.213 1.00 0.00 H new ATOM 430 N HIS A 30 2.999 -4.797 0.973 1.00 0.00 N ATOM 431 CA HIS A 30 2.704 -3.783 1.974 1.00 0.00 C ATOM 432 C HIS A 30 2.880 -2.387 1.384 1.00 0.00 C ATOM 433 O HIS A 30 3.843 -2.124 0.667 1.00 0.00 O ATOM 434 CB HIS A 30 3.599 -3.958 3.194 1.00 0.00 C ATOM 435 CG HIS A 30 3.305 -5.285 3.827 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.150 -6.378 3.707 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.250 -5.707 4.591 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.589 -7.396 4.387 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.429 -7.041 4.945 1.00 0.00 N ATOM 0 H HIS A 30 3.819 -4.604 0.398 1.00 0.00 H new ATOM 0 HA HIS A 30 1.667 -3.901 2.287 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.648 -3.904 2.903 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.424 -3.153 3.908 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.406 -5.097 4.876 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.025 -8.381 4.471 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.808 -7.622 5.509 1.00 0.00 H new ATOM 447 N CYS A 31 1.942 -1.489 1.691 1.00 0.00 N ATOM 448 CA CYS A 31 2.015 -0.124 1.179 1.00 0.00 C ATOM 449 C CYS A 31 3.440 0.397 1.289 1.00 0.00 C ATOM 450 O CYS A 31 3.996 0.477 2.385 1.00 0.00 O ATOM 451 CB CYS A 31 1.077 0.783 1.976 1.00 0.00 C ATOM 452 SG CYS A 31 -0.629 0.518 1.434 1.00 0.00 S ATOM 0 H CYS A 31 1.134 -1.680 2.284 1.00 0.00 H new ATOM 0 HA CYS A 31 1.712 -0.125 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.168 0.571 3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.356 1.827 1.834 1.00 0.00 H new ATOM 457 N LYS A 32 4.030 0.738 0.148 1.00 0.00 N ATOM 458 CA LYS A 32 5.400 1.232 0.127 1.00 0.00 C ATOM 459 C LYS A 32 5.529 2.438 -0.791 1.00 0.00 C ATOM 460 O LYS A 32 5.002 2.440 -1.900 1.00 0.00 O ATOM 461 CB LYS A 32 6.333 0.126 -0.370 1.00 0.00 C ATOM 462 CG LYS A 32 7.789 0.621 -0.402 1.00 0.00 C ATOM 463 CD LYS A 32 8.225 1.077 0.998 1.00 0.00 C ATOM 464 CE LYS A 32 9.748 0.996 1.120 1.00 0.00 C ATOM 465 NZ LYS A 32 10.380 1.868 0.091 1.00 0.00 N ATOM 0 H LYS A 32 3.584 0.682 -0.768 1.00 0.00 H new ATOM 0 HA LYS A 32 5.672 1.530 1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.253 -0.745 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.029 -0.193 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.444 -0.176 -0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.885 1.446 -1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.891 2.099 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.757 0.450 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.060 1.308 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.079 -0.034 0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.382 2.014 0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.308 1.413 -0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.892 2.786 0.067 1.00 0.00 H new ATOM 479 N LYS A 33 6.251 3.452 -0.330 1.00 0.00 N ATOM 480 CA LYS A 33 6.458 4.652 -1.128 1.00 0.00 C ATOM 481 C LYS A 33 7.366 4.369 -2.319 1.00 0.00 C ATOM 482 O LYS A 33 8.393 3.705 -2.187 1.00 0.00 O ATOM 483 CB LYS A 33 7.055 5.761 -0.258 1.00 0.00 C ATOM 484 CG LYS A 33 6.003 6.848 -0.014 1.00 0.00 C ATOM 485 CD LYS A 33 6.455 7.757 1.128 1.00 0.00 C ATOM 486 CE LYS A 33 5.568 9.002 1.170 1.00 0.00 C ATOM 487 NZ LYS A 33 5.895 9.798 2.385 1.00 0.00 N ATOM 0 H LYS A 33 6.700 3.467 0.586 1.00 0.00 H new ATOM 0 HA LYS A 33 5.492 4.979 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.393 5.349 0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.929 6.190 -0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.855 7.434 -0.921 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.044 6.391 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.396 7.223 2.077 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.497 8.044 0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.723 9.604 0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.517 8.714 1.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.293 10.646 2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.726 9.221 3.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.895 10.084 2.354 1.00 0.00 H new