USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 157 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 8 SER OG : rot 180:sc= -0.0142 USER MOD Set 1.2: A 12 SER OG : rot 94:sc= 0.655 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0552 X(o=-0.055,f=-0.27) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl -119:sc= -8.37! (180deg=-12.8!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 134:sc= -2.4! USER MOD Single : A 16 SER OG : rot 57:sc= 1.08 USER MOD Single : A 18 THR OG1 : rot 151:sc= 0.0192 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 85:sc= 0.33 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 12.279 -2.711 17.852 1.00 1.00 N ATOM 2 CA ASP A 1 11.252 -2.187 16.905 1.00 1.00 C ATOM 3 C ASP A 1 10.247 -3.286 16.557 1.00 1.00 C ATOM 4 O ASP A 1 9.107 -3.252 16.974 1.00 1.00 O ATOM 5 CB ASP A 1 12.039 -1.769 15.662 1.00 1.00 C ATOM 6 CG ASP A 1 12.142 -0.244 15.609 1.00 1.00 C ATOM 7 OD1 ASP A 1 12.696 0.325 16.536 1.00 1.00 O ATOM 8 OD2 ASP A 1 11.667 0.329 14.643 1.00 1.00 O ATOM 0 H1 ASP A 1 12.957 -1.956 18.082 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.814 -3.036 18.724 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.783 -3.507 17.412 1.00 1.00 H new ATOM 0 HA ASP A 1 10.684 -1.358 17.327 1.00 1.00 H new ATOM 0 HB2 ASP A 1 13.035 -2.210 15.685 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.546 -2.142 14.764 1.00 1.00 H new ATOM 14 N PHE A 2 10.664 -4.263 15.797 1.00 1.00 N ATOM 15 CA PHE A 2 9.734 -5.367 15.425 1.00 1.00 C ATOM 16 C PHE A 2 8.909 -5.789 16.642 1.00 1.00 C ATOM 17 O PHE A 2 7.719 -6.016 16.550 1.00 1.00 O ATOM 18 CB PHE A 2 10.644 -6.508 14.969 1.00 1.00 C ATOM 19 CG PHE A 2 9.868 -7.804 14.943 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.764 -8.580 16.103 1.00 1.00 C ATOM 21 CD2 PHE A 2 9.252 -8.229 13.759 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.047 -9.782 16.080 1.00 1.00 C ATOM 23 CE2 PHE A 2 8.535 -9.432 13.736 1.00 1.00 C ATOM 24 CZ PHE A 2 8.432 -10.207 14.897 1.00 1.00 C ATOM 0 H PHE A 2 11.608 -4.344 15.418 1.00 1.00 H new ATOM 0 HA PHE A 2 9.027 -5.074 14.648 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.043 -6.293 13.978 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.496 -6.597 15.643 1.00 1.00 H new ATOM 0 HD1 PHE A 2 10.237 -8.251 17.016 1.00 1.00 H new ATOM 0 HD2 PHE A 2 9.330 -7.629 12.864 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.968 -10.381 16.975 1.00 1.00 H new ATOM 0 HE2 PHE A 2 8.062 -9.761 12.823 1.00 1.00 H new ATOM 0 HZ PHE A 2 7.878 -11.134 14.880 1.00 1.00 H new ATOM 34 N LEU A 3 9.533 -5.892 17.782 1.00 1.00 N ATOM 35 CA LEU A 3 8.783 -6.296 19.005 1.00 1.00 C ATOM 36 C LEU A 3 7.547 -5.411 19.180 1.00 1.00 C ATOM 37 O LEU A 3 6.496 -5.867 19.585 1.00 1.00 O ATOM 38 CB LEU A 3 9.761 -6.089 20.160 1.00 1.00 C ATOM 39 CG LEU A 3 10.273 -7.447 20.640 1.00 1.00 C ATOM 40 CD1 LEU A 3 9.135 -8.206 21.322 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.774 -8.252 19.438 1.00 1.00 C ATOM 0 H LEU A 3 10.528 -5.714 17.920 1.00 1.00 H new ATOM 0 HA LEU A 3 8.432 -7.327 18.953 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.596 -5.466 19.837 1.00 1.00 H new ATOM 0 HB3 LEU A 3 9.269 -5.563 20.978 1.00 1.00 H new ATOM 0 HG LEU A 3 11.089 -7.302 21.348 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.498 -9.175 21.665 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.774 -7.631 22.175 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.320 -8.354 20.613 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.140 -9.221 19.776 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.956 -8.399 18.732 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.583 -7.710 18.948 1.00 1.00 H new ATOM 53 N ASN A 4 7.664 -4.148 18.874 1.00 1.00 N ATOM 54 CA ASN A 4 6.496 -3.237 19.019 1.00 1.00 C ATOM 55 C ASN A 4 5.360 -3.699 18.104 1.00 1.00 C ATOM 56 O ASN A 4 4.204 -3.684 18.478 1.00 1.00 O ATOM 57 CB ASN A 4 7.017 -1.866 18.586 1.00 1.00 C ATOM 58 CG ASN A 4 6.801 -0.854 19.713 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.762 -0.840 20.343 1.00 1.00 O ATOM 60 ND2 ASN A 4 7.749 -0.003 19.997 1.00 1.00 N ATOM 0 H ASN A 4 8.518 -3.709 18.530 1.00 1.00 H new ATOM 0 HA ASN A 4 6.099 -3.219 20.034 1.00 1.00 H new ATOM 0 HB2 ASN A 4 8.077 -1.930 18.340 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.499 -1.537 17.685 1.00 1.00 H new ATOM 0 HD21 ASN A 4 7.618 0.674 20.748 1.00 1.00 H new ATOM 0 HD22 ASN A 4 8.621 -0.015 19.468 1.00 1.00 H new ATOM 67 N SER A 5 5.679 -4.116 16.910 1.00 1.00 N ATOM 68 CA SER A 5 4.617 -4.588 15.980 1.00 1.00 C ATOM 69 C SER A 5 4.031 -5.905 16.491 1.00 1.00 C ATOM 70 O SER A 5 2.831 -6.070 16.579 1.00 1.00 O ATOM 71 CB SER A 5 5.323 -4.793 14.640 1.00 1.00 C ATOM 72 OG SER A 5 4.498 -5.578 13.789 1.00 1.00 O ATOM 0 H SER A 5 6.629 -4.150 16.539 1.00 1.00 H new ATOM 0 HA SER A 5 3.792 -3.881 15.894 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.532 -3.830 14.175 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.282 -5.288 14.793 1.00 1.00 H new ATOM 0 HG SER A 5 4.948 -5.710 12.928 1.00 1.00 H new ATOM 78 N ALA A 6 4.872 -6.842 16.839 1.00 1.00 N ATOM 79 CA ALA A 6 4.359 -8.144 17.353 1.00 1.00 C ATOM 80 C ALA A 6 3.335 -7.894 18.462 1.00 1.00 C ATOM 81 O ALA A 6 2.397 -8.646 18.638 1.00 1.00 O ATOM 82 CB ALA A 6 5.588 -8.865 17.907 1.00 1.00 C ATOM 0 H ALA A 6 5.888 -6.762 16.790 1.00 1.00 H new ATOM 0 HA ALA A 6 3.861 -8.731 16.581 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.292 -9.835 18.305 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.317 -9.008 17.109 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.033 -8.267 18.702 1.00 1.00 H new ATOM 88 N MET A 7 3.507 -6.836 19.208 1.00 1.00 N ATOM 89 CA MET A 7 2.544 -6.531 20.303 1.00 1.00 C ATOM 90 C MET A 7 1.276 -5.898 19.728 1.00 1.00 C ATOM 91 O MET A 7 0.173 -6.287 20.054 1.00 1.00 O ATOM 92 CB MET A 7 3.274 -5.539 21.209 1.00 1.00 C ATOM 93 CG MET A 7 3.067 -5.936 22.672 1.00 1.00 C ATOM 94 SD MET A 7 1.302 -6.191 22.990 1.00 1.00 S ATOM 95 CE MET A 7 0.720 -4.586 22.388 1.00 1.00 C ATOM 0 H MET A 7 4.273 -6.170 19.106 1.00 1.00 H new ATOM 0 HA MET A 7 2.236 -7.426 20.844 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.338 -5.528 20.971 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.899 -4.530 21.038 1.00 1.00 H new ATOM 0 HG2 MET A 7 3.622 -6.848 22.894 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.456 -5.158 23.329 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.233 -4.047 23.201 1.00 1.00 H new ATOM 0 HE2 MET A 7 1.567 -4.005 22.024 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.009 -4.738 21.576 1.00 1.00 H new ATOM 105 N SER A 8 1.423 -4.926 18.870 1.00 1.00 N ATOM 106 CA SER A 8 0.222 -4.273 18.274 1.00 1.00 C ATOM 107 C SER A 8 -0.751 -5.339 17.761 1.00 1.00 C ATOM 108 O SER A 8 -1.943 -5.262 17.983 1.00 1.00 O ATOM 109 CB SER A 8 0.762 -3.425 17.121 1.00 1.00 C ATOM 110 OG SER A 8 0.125 -3.810 15.909 1.00 1.00 O ATOM 0 H SER A 8 2.320 -4.556 18.556 1.00 1.00 H new ATOM 0 HA SER A 8 -0.326 -3.666 18.995 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.583 -2.368 17.318 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.841 -3.555 17.034 1.00 1.00 H new ATOM 0 HG SER A 8 0.470 -3.265 15.171 1.00 1.00 H new ATOM 116 N SER A 9 -0.252 -6.334 17.079 1.00 1.00 N ATOM 117 CA SER A 9 -1.149 -7.404 16.556 1.00 1.00 C ATOM 118 C SER A 9 -1.997 -7.981 17.691 1.00 1.00 C ATOM 119 O SER A 9 -3.137 -8.359 17.499 1.00 1.00 O ATOM 120 CB SER A 9 -0.209 -8.470 15.993 1.00 1.00 C ATOM 121 OG SER A 9 -0.722 -8.938 14.752 1.00 1.00 O ATOM 0 H SER A 9 0.737 -6.452 16.861 1.00 1.00 H new ATOM 0 HA SER A 9 -1.840 -7.032 15.800 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.789 -8.055 15.854 1.00 1.00 H new ATOM 0 HB3 SER A 9 -0.115 -9.297 16.696 1.00 1.00 H new ATOM 0 HG SER A 9 -0.121 -9.621 14.386 1.00 1.00 H new ATOM 127 N LEU A 10 -1.451 -8.050 18.872 1.00 1.00 N ATOM 128 CA LEU A 10 -2.222 -8.600 20.023 1.00 1.00 C ATOM 129 C LEU A 10 -3.180 -7.541 20.578 1.00 1.00 C ATOM 130 O LEU A 10 -4.340 -7.805 20.821 1.00 1.00 O ATOM 131 CB LEU A 10 -1.163 -8.967 21.065 1.00 1.00 C ATOM 132 CG LEU A 10 -0.582 -10.348 20.747 1.00 1.00 C ATOM 133 CD1 LEU A 10 -1.603 -11.429 21.108 1.00 1.00 C ATOM 134 CD2 LEU A 10 -0.255 -10.437 19.253 1.00 1.00 C ATOM 0 H LEU A 10 -0.502 -7.749 19.091 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.832 -9.458 19.740 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.369 -8.220 21.069 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.605 -8.968 22.061 1.00 1.00 H new ATOM 0 HG LEU A 10 0.328 -10.498 21.328 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -1.188 -12.411 20.881 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -1.835 -11.370 22.171 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -2.514 -11.277 20.529 1.00 1.00 H new ATOM 0 HD21 LEU A 10 0.158 -11.420 19.029 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -1.164 -10.285 18.672 1.00 1.00 H new ATOM 0 HD23 LEU A 10 0.474 -9.669 18.994 1.00 1.00 H new ATOM 146 N TYR A 11 -2.702 -6.342 20.780 1.00 1.00 N ATOM 147 CA TYR A 11 -3.584 -5.266 21.321 1.00 1.00 C ATOM 148 C TYR A 11 -4.600 -4.825 20.267 1.00 1.00 C ATOM 149 O TYR A 11 -5.779 -4.712 20.534 1.00 1.00 O ATOM 150 CB TYR A 11 -2.640 -4.115 21.669 1.00 1.00 C ATOM 151 CG TYR A 11 -2.545 -3.982 23.169 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.279 -5.110 23.954 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.719 -2.733 23.775 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.189 -4.990 25.345 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.629 -2.611 25.167 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.363 -3.739 25.952 1.00 1.00 C ATOM 157 OH TYR A 11 -2.273 -3.620 27.324 1.00 1.00 O ATOM 0 H TYR A 11 -1.739 -6.061 20.594 1.00 1.00 H new ATOM 0 HA TYR A 11 -4.155 -5.603 22.186 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.653 -4.299 21.246 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.006 -3.185 21.233 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.143 -6.074 23.486 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.923 -1.863 23.169 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.986 -5.861 25.951 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.765 -1.647 25.635 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.418 -2.686 27.582 1.00 1.00 H new ATOM 167 N SER A 12 -4.150 -4.579 19.070 1.00 1.00 N ATOM 168 CA SER A 12 -5.086 -4.146 17.994 1.00 1.00 C ATOM 169 C SER A 12 -5.919 -5.336 17.508 1.00 1.00 C ATOM 170 O SER A 12 -6.740 -5.211 16.622 1.00 1.00 O ATOM 171 CB SER A 12 -4.188 -3.627 16.871 1.00 1.00 C ATOM 172 OG SER A 12 -3.053 -2.984 17.436 1.00 1.00 O ATOM 0 H SER A 12 -3.173 -4.659 18.788 1.00 1.00 H new ATOM 0 HA SER A 12 -5.787 -3.386 18.339 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.872 -4.452 16.232 1.00 1.00 H new ATOM 0 HB3 SER A 12 -4.740 -2.929 16.242 1.00 1.00 H new ATOM 0 HG SER A 12 -2.314 -3.624 17.502 1.00 1.00 H new ATOM 178 N GLY A 13 -5.708 -6.492 18.080 1.00 1.00 N ATOM 179 CA GLY A 13 -6.481 -7.689 17.649 1.00 1.00 C ATOM 180 C GLY A 13 -7.790 -7.780 18.437 1.00 1.00 C ATOM 181 O GLY A 13 -8.851 -7.953 17.871 1.00 1.00 O ATOM 0 H GLY A 13 -5.033 -6.657 18.827 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.693 -7.630 16.581 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.889 -8.590 17.807 1.00 1.00 H new ATOM 185 N TRP A 14 -7.730 -7.675 19.738 1.00 1.00 N ATOM 186 CA TRP A 14 -8.979 -7.766 20.548 1.00 1.00 C ATOM 187 C TRP A 14 -9.773 -6.462 20.460 1.00 1.00 C ATOM 188 O TRP A 14 -10.988 -6.467 20.414 1.00 1.00 O ATOM 189 CB TRP A 14 -8.517 -8.032 21.985 1.00 1.00 C ATOM 190 CG TRP A 14 -8.045 -6.763 22.626 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.756 -6.357 22.685 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.829 -5.738 23.308 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.697 -5.152 23.362 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.949 -4.728 23.765 1.00 1.00 C ATOM 195 CE3 TRP A 14 -10.203 -5.587 23.573 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.415 -3.611 24.461 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.675 -4.465 24.273 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.783 -3.479 24.717 1.00 1.00 C ATOM 0 H TRP A 14 -6.874 -7.531 20.273 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.640 -8.555 20.189 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.337 -8.456 22.565 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.713 -8.768 21.985 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.911 -6.887 22.271 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.834 -4.639 23.542 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.900 -6.340 23.235 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.723 -2.854 24.799 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.732 -4.361 24.471 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -10.152 -2.619 25.256 1.00 1.00 H new ATOM 209 N SER A 15 -9.103 -5.344 20.440 1.00 1.00 N ATOM 210 CA SER A 15 -9.832 -4.051 20.362 1.00 1.00 C ATOM 211 C SER A 15 -9.549 -3.349 19.035 1.00 1.00 C ATOM 212 O SER A 15 -10.352 -2.573 18.554 1.00 1.00 O ATOM 213 CB SER A 15 -9.295 -3.222 21.524 1.00 1.00 C ATOM 214 OG SER A 15 -9.313 -1.846 21.168 1.00 1.00 O ATOM 0 H SER A 15 -8.086 -5.271 20.474 1.00 1.00 H new ATOM 0 HA SER A 15 -10.911 -4.191 20.419 1.00 1.00 H new ATOM 0 HB2 SER A 15 -9.902 -3.387 22.414 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.279 -3.533 21.769 1.00 1.00 H new ATOM 0 HG SER A 15 -9.692 -1.322 21.905 1.00 1.00 H new ATOM 220 N SER A 16 -8.411 -3.593 18.445 1.00 1.00 N ATOM 221 CA SER A 16 -8.094 -2.910 17.161 1.00 1.00 C ATOM 222 C SER A 16 -8.424 -1.425 17.305 1.00 1.00 C ATOM 223 O SER A 16 -8.735 -0.744 16.347 1.00 1.00 O ATOM 224 CB SER A 16 -8.999 -3.568 16.122 1.00 1.00 C ATOM 225 OG SER A 16 -8.247 -3.835 14.945 1.00 1.00 O ATOM 0 H SER A 16 -7.694 -4.229 18.793 1.00 1.00 H new ATOM 0 HA SER A 16 -7.045 -2.994 16.877 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.415 -4.494 16.519 1.00 1.00 H new ATOM 0 HB3 SER A 16 -9.840 -2.915 15.890 1.00 1.00 H new ATOM 0 HG SER A 16 -7.480 -4.402 15.169 1.00 1.00 H new ATOM 231 N PHE A 17 -8.368 -0.930 18.511 1.00 1.00 N ATOM 232 CA PHE A 17 -8.685 0.499 18.762 1.00 1.00 C ATOM 233 C PHE A 17 -7.622 1.116 19.674 1.00 1.00 C ATOM 234 O PHE A 17 -7.224 2.251 19.505 1.00 1.00 O ATOM 235 CB PHE A 17 -10.043 0.469 19.463 1.00 1.00 C ATOM 236 CG PHE A 17 -10.620 1.862 19.516 1.00 1.00 C ATOM 237 CD1 PHE A 17 -10.774 2.602 18.337 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.003 2.414 20.744 1.00 1.00 C ATOM 239 CE1 PHE A 17 -11.312 3.893 18.386 1.00 1.00 C ATOM 240 CE2 PHE A 17 -11.541 3.707 20.793 1.00 1.00 C ATOM 241 CZ PHE A 17 -11.695 4.446 19.614 1.00 1.00 C ATOM 0 H PHE A 17 -8.113 -1.464 19.342 1.00 1.00 H new ATOM 0 HA PHE A 17 -8.705 1.095 17.850 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -10.723 -0.196 18.931 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -9.933 0.072 20.472 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -10.478 2.176 17.390 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -10.884 1.844 21.653 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -11.432 4.463 17.476 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -11.837 4.133 21.740 1.00 1.00 H new ATOM 0 HZ PHE A 17 -12.109 5.443 19.652 1.00 1.00 H new ATOM 251 N THR A 18 -7.164 0.369 20.641 1.00 1.00 N ATOM 252 CA THR A 18 -6.126 0.899 21.574 1.00 1.00 C ATOM 253 C THR A 18 -4.933 1.447 20.788 1.00 1.00 C ATOM 254 O THR A 18 -4.301 2.404 21.189 1.00 1.00 O ATOM 255 CB THR A 18 -5.701 -0.306 22.415 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.228 -1.336 21.558 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.895 -0.819 23.221 1.00 1.00 C ATOM 0 H THR A 18 -7.464 -0.588 20.827 1.00 1.00 H new ATOM 0 HA THR A 18 -6.504 1.717 22.188 1.00 1.00 H new ATOM 0 HB THR A 18 -4.907 -0.008 23.100 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.562 -1.876 22.032 1.00 1.00 H new ATOM 0 HG21 THR A 18 -6.589 -1.677 23.819 1.00 1.00 H new ATOM 0 HG22 THR A 18 -7.256 -0.029 23.879 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.692 -1.117 22.540 1.00 1.00 H new ATOM 265 N THR A 19 -4.615 0.845 19.675 1.00 1.00 N ATOM 266 CA THR A 19 -3.459 1.331 18.870 1.00 1.00 C ATOM 267 C THR A 19 -3.598 2.830 18.593 1.00 1.00 C ATOM 268 O THR A 19 -2.635 3.569 18.621 1.00 1.00 O ATOM 269 CB THR A 19 -3.518 0.536 17.565 1.00 1.00 C ATOM 270 OG1 THR A 19 -2.413 0.891 16.745 1.00 1.00 O ATOM 271 CG2 THR A 19 -4.823 0.852 16.833 1.00 1.00 C ATOM 0 H THR A 19 -5.105 0.038 19.288 1.00 1.00 H new ATOM 0 HA THR A 19 -2.510 1.191 19.388 1.00 1.00 H new ATOM 0 HB THR A 19 -3.477 -0.531 17.786 1.00 1.00 H new ATOM 0 HG1 THR A 19 -2.449 0.381 15.909 1.00 1.00 H new ATOM 0 HG21 THR A 19 -4.865 0.285 15.903 1.00 1.00 H new ATOM 0 HG22 THR A 19 -5.669 0.578 17.463 1.00 1.00 H new ATOM 0 HG23 THR A 19 -4.866 1.918 16.611 1.00 1.00 H new ATOM 279 N GLY A 20 -4.790 3.278 18.324 1.00 1.00 N ATOM 280 CA GLY A 20 -4.998 4.725 18.042 1.00 1.00 C ATOM 281 C GLY A 20 -4.536 5.557 19.240 1.00 1.00 C ATOM 282 O GLY A 20 -4.151 6.702 19.101 1.00 1.00 O ATOM 0 H GLY A 20 -5.632 2.704 18.287 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -4.442 5.015 17.150 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -6.051 4.918 17.838 1.00 1.00 H new ATOM 286 N ALA A 21 -4.572 4.993 20.416 1.00 1.00 N ATOM 287 CA ALA A 21 -4.135 5.751 21.619 1.00 1.00 C ATOM 288 C ALA A 21 -2.712 5.342 22.011 1.00 1.00 C ATOM 289 O ALA A 21 -1.885 6.170 22.339 1.00 1.00 O ATOM 290 CB ALA A 21 -5.131 5.364 22.714 1.00 1.00 C ATOM 0 H ALA A 21 -4.886 4.039 20.594 1.00 1.00 H new ATOM 0 HA ALA A 21 -4.119 6.827 21.449 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -4.876 5.884 23.638 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -6.138 5.645 22.406 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -5.089 4.288 22.880 1.00 1.00 H new ATOM 296 N SER A 22 -2.420 4.070 21.975 1.00 1.00 N ATOM 297 CA SER A 22 -1.050 3.611 22.340 1.00 1.00 C ATOM 298 C SER A 22 -0.088 3.874 21.180 1.00 1.00 C ATOM 299 O SER A 22 1.087 4.114 21.378 1.00 1.00 O ATOM 300 CB SER A 22 -1.188 2.109 22.594 1.00 1.00 C ATOM 301 OG SER A 22 -2.532 1.815 22.950 1.00 1.00 O ATOM 0 H SER A 22 -3.070 3.330 21.709 1.00 1.00 H new ATOM 0 HA SER A 22 -0.654 4.133 23.211 1.00 1.00 H new ATOM 0 HB2 SER A 22 -0.905 1.550 21.702 1.00 1.00 H new ATOM 0 HB3 SER A 22 -0.512 1.800 23.391 1.00 1.00 H new ATOM 0 HG SER A 22 -3.066 1.689 22.138 1.00 1.00 H new ATOM 307 N LYS A 23 -0.585 3.839 19.973 1.00 1.00 N ATOM 308 CA LYS A 23 0.283 4.090 18.785 1.00 1.00 C ATOM 309 C LYS A 23 1.667 3.465 18.987 1.00 1.00 C ATOM 310 O LYS A 23 2.595 4.205 19.270 1.00 1.00 O ATOM 311 CB LYS A 23 0.384 5.612 18.695 1.00 1.00 C ATOM 312 CG LYS A 23 0.545 6.029 17.233 1.00 1.00 C ATOM 313 CD LYS A 23 1.979 5.754 16.777 1.00 1.00 C ATOM 314 CE LYS A 23 2.488 6.938 15.952 1.00 1.00 C ATOM 315 NZ LYS A 23 3.216 7.801 16.923 1.00 1.00 N ATOM 316 OXT LYS A 23 1.775 2.257 18.855 1.00 1.00 O ATOM 0 H LYS A 23 -1.563 3.646 19.757 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.124 3.650 17.874 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -0.509 6.072 19.119 1.00 1.00 H new ATOM 0 HB3 LYS A 23 1.233 5.966 19.280 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -0.158 5.479 16.608 1.00 1.00 H new ATOM 0 HG3 LYS A 23 0.313 7.088 17.118 1.00 1.00 H new ATOM 0 HD2 LYS A 23 2.623 5.596 17.642 1.00 1.00 H new ATOM 0 HD3 LYS A 23 2.014 4.841 16.183 1.00 1.00 H new ATOM 0 HE2 LYS A 23 3.146 6.606 15.149 1.00 1.00 H new ATOM 0 HE3 LYS A 23 1.664 7.477 15.486 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 3.595 8.635 16.430 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 2.563 8.108 17.672 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 3.999 7.263 17.346 1.00 1.00 H new