USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=13 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 Single : A 1 ASP N :NH3+ -171:sc=-0.00323 (180deg=-0.152) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 146:sc= -1.19 (180deg=-2.86) USER MOD Single : A 8 SER OG : rot -39:sc= -0.396 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 119:sc= -2.95! USER MOD Single : A 16 SER OG : rot 68:sc= 0.00277 USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00112 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.838) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 12.436 -2.597 17.639 1.00 1.00 N ATOM 2 CA ASP A 1 11.098 -2.072 17.239 1.00 1.00 C ATOM 3 C ASP A 1 10.209 -3.214 16.746 1.00 1.00 C ATOM 4 O ASP A 1 9.004 -3.188 16.900 1.00 1.00 O ATOM 5 CB ASP A 1 11.379 -1.086 16.104 1.00 1.00 C ATOM 6 CG ASP A 1 10.623 0.218 16.361 1.00 1.00 C ATOM 7 OD1 ASP A 1 10.194 0.419 17.485 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.485 0.994 15.429 1.00 1.00 O ATOM 0 H1 ASP A 1 12.977 -1.845 18.112 1.00 1.00 H new ATOM 0 H2 ASP A 1 12.314 -3.398 18.291 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.952 -2.914 16.793 1.00 1.00 H new ATOM 0 HA ASP A 1 10.577 -1.598 18.071 1.00 1.00 H new ATOM 0 HB2 ASP A 1 12.449 -0.891 16.035 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.071 -1.515 15.151 1.00 1.00 H new ATOM 14 N PHE A 2 10.793 -4.217 16.153 1.00 1.00 N ATOM 15 CA PHE A 2 9.981 -5.362 15.649 1.00 1.00 C ATOM 16 C PHE A 2 9.021 -5.846 16.737 1.00 1.00 C ATOM 17 O PHE A 2 7.837 -5.990 16.513 1.00 1.00 O ATOM 18 CB PHE A 2 10.999 -6.447 15.305 1.00 1.00 C ATOM 19 CG PHE A 2 10.274 -7.689 14.847 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.483 -7.652 13.693 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.395 -8.877 15.576 1.00 1.00 C ATOM 22 CE1 PHE A 2 8.811 -8.805 13.269 1.00 1.00 C ATOM 23 CE2 PHE A 2 9.724 -10.030 15.152 1.00 1.00 C ATOM 24 CZ PHE A 2 8.932 -9.994 13.998 1.00 1.00 C ATOM 0 H PHE A 2 11.798 -4.295 15.995 1.00 1.00 H new ATOM 0 HA PHE A 2 9.371 -5.091 14.787 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.671 -6.095 14.522 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.615 -6.672 16.176 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.391 -6.735 13.130 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.006 -8.904 16.466 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.199 -8.777 12.379 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.817 -10.947 15.715 1.00 1.00 H new ATOM 0 HZ PHE A 2 8.414 -10.883 13.670 1.00 1.00 H new ATOM 34 N LEU A 3 9.519 -6.095 17.916 1.00 1.00 N ATOM 35 CA LEU A 3 8.624 -6.563 19.010 1.00 1.00 C ATOM 36 C LEU A 3 7.432 -5.614 19.137 1.00 1.00 C ATOM 37 O LEU A 3 6.326 -6.024 19.432 1.00 1.00 O ATOM 38 CB LEU A 3 9.483 -6.527 20.272 1.00 1.00 C ATOM 39 CG LEU A 3 9.678 -7.951 20.794 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.171 -8.266 20.875 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.054 -8.073 22.187 1.00 1.00 C ATOM 0 H LEU A 3 10.502 -5.995 18.168 1.00 1.00 H new ATOM 0 HA LEU A 3 8.224 -7.561 18.828 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.449 -6.072 20.055 1.00 1.00 H new ATOM 0 HB3 LEU A 3 9.005 -5.911 21.033 1.00 1.00 H new ATOM 0 HG LEU A 3 9.196 -8.655 20.116 1.00 1.00 H new ATOM 0 HD11 LEU A 3 11.309 -9.281 21.247 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.615 -8.179 19.883 1.00 1.00 H new ATOM 0 HD13 LEU A 3 11.655 -7.562 21.552 1.00 1.00 H new ATOM 0 HD21 LEU A 3 9.192 -9.088 22.560 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.536 -7.368 22.865 1.00 1.00 H new ATOM 0 HD23 LEU A 3 7.989 -7.850 22.129 1.00 1.00 H new ATOM 53 N ASN A 4 7.646 -4.347 18.910 1.00 1.00 N ATOM 54 CA ASN A 4 6.525 -3.374 19.009 1.00 1.00 C ATOM 55 C ASN A 4 5.395 -3.792 18.068 1.00 1.00 C ATOM 56 O ASN A 4 4.230 -3.599 18.357 1.00 1.00 O ATOM 57 CB ASN A 4 7.120 -2.034 18.579 1.00 1.00 C ATOM 58 CG ASN A 4 6.756 -0.961 19.606 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.596 -0.759 19.904 1.00 1.00 O ATOM 60 ND2 ASN A 4 7.705 -0.261 20.164 1.00 1.00 N ATOM 0 H ASN A 4 8.549 -3.945 18.660 1.00 1.00 H new ATOM 0 HA ASN A 4 6.104 -3.321 20.013 1.00 1.00 H new ATOM 0 HB2 ASN A 4 8.203 -2.116 18.492 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.741 -1.755 17.596 1.00 1.00 H new ATOM 0 HD21 ASN A 4 7.473 0.456 20.851 1.00 1.00 H new ATOM 0 HD22 ASN A 4 8.679 -0.431 19.913 1.00 1.00 H new ATOM 67 N SER A 5 5.728 -4.372 16.945 1.00 1.00 N ATOM 68 CA SER A 5 4.668 -4.812 15.996 1.00 1.00 C ATOM 69 C SER A 5 3.915 -6.004 16.588 1.00 1.00 C ATOM 70 O SER A 5 2.714 -5.964 16.765 1.00 1.00 O ATOM 71 CB SER A 5 5.409 -5.215 14.722 1.00 1.00 C ATOM 72 OG SER A 5 4.481 -5.758 13.793 1.00 1.00 O ATOM 0 H SER A 5 6.685 -4.559 16.646 1.00 1.00 H new ATOM 0 HA SER A 5 3.933 -4.032 15.797 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.910 -4.349 14.289 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.182 -5.948 14.953 1.00 1.00 H new ATOM 0 HG SER A 5 4.952 -6.016 12.973 1.00 1.00 H new ATOM 78 N ALA A 6 4.610 -7.061 16.911 1.00 1.00 N ATOM 79 CA ALA A 6 3.926 -8.242 17.506 1.00 1.00 C ATOM 80 C ALA A 6 2.950 -7.769 18.583 1.00 1.00 C ATOM 81 O ALA A 6 1.927 -8.378 18.825 1.00 1.00 O ATOM 82 CB ALA A 6 5.043 -9.085 18.123 1.00 1.00 C ATOM 0 H ALA A 6 5.618 -7.157 16.789 1.00 1.00 H new ATOM 0 HA ALA A 6 3.356 -8.813 16.773 1.00 1.00 H new ATOM 0 HB1 ALA A 6 4.615 -9.976 18.582 1.00 1.00 H new ATOM 0 HB2 ALA A 6 5.748 -9.380 17.346 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.564 -8.500 18.881 1.00 1.00 H new ATOM 88 N MET A 7 3.262 -6.677 19.227 1.00 1.00 N ATOM 89 CA MET A 7 2.359 -6.144 20.285 1.00 1.00 C ATOM 90 C MET A 7 1.134 -5.491 19.645 1.00 1.00 C ATOM 91 O MET A 7 0.006 -5.798 19.978 1.00 1.00 O ATOM 92 CB MET A 7 3.190 -5.103 21.028 1.00 1.00 C ATOM 93 CG MET A 7 2.798 -5.092 22.506 1.00 1.00 C ATOM 94 SD MET A 7 2.378 -3.404 23.007 1.00 1.00 S ATOM 95 CE MET A 7 0.772 -3.312 22.180 1.00 1.00 C ATOM 0 H MET A 7 4.107 -6.130 19.065 1.00 1.00 H new ATOM 0 HA MET A 7 1.996 -6.926 20.952 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.251 -5.329 20.925 1.00 1.00 H new ATOM 0 HB3 MET A 7 3.030 -4.117 20.592 1.00 1.00 H new ATOM 0 HG2 MET A 7 1.948 -5.754 22.673 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.620 -5.469 23.114 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.091 -2.702 22.774 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.895 -2.863 21.194 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.360 -4.315 22.073 1.00 1.00 H new ATOM 105 N SER A 8 1.347 -4.590 18.724 1.00 1.00 N ATOM 106 CA SER A 8 0.196 -3.919 18.059 1.00 1.00 C ATOM 107 C SER A 8 -0.791 -4.967 17.544 1.00 1.00 C ATOM 108 O SER A 8 -1.987 -4.850 17.720 1.00 1.00 O ATOM 109 CB SER A 8 0.809 -3.136 16.899 1.00 1.00 C ATOM 110 OG SER A 8 1.556 -4.024 16.077 1.00 1.00 O ATOM 0 H SER A 8 2.268 -4.291 18.404 1.00 1.00 H new ATOM 0 HA SER A 8 -0.356 -3.268 18.737 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.025 -2.654 16.315 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.454 -2.345 17.280 1.00 1.00 H new ATOM 0 HG SER A 8 2.034 -4.668 16.641 1.00 1.00 H new ATOM 116 N SER A 9 -0.297 -5.998 16.913 1.00 1.00 N ATOM 117 CA SER A 9 -1.209 -7.059 16.397 1.00 1.00 C ATOM 118 C SER A 9 -1.858 -7.794 17.571 1.00 1.00 C ATOM 119 O SER A 9 -2.884 -8.429 17.431 1.00 1.00 O ATOM 120 CB SER A 9 -0.310 -7.997 15.591 1.00 1.00 C ATOM 121 OG SER A 9 -0.292 -9.282 16.199 1.00 1.00 O ATOM 0 H SER A 9 0.695 -6.151 16.733 1.00 1.00 H new ATOM 0 HA SER A 9 -2.018 -6.660 15.785 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.674 -8.074 14.566 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.701 -7.593 15.541 1.00 1.00 H new ATOM 0 HG SER A 9 0.283 -9.882 15.680 1.00 1.00 H new ATOM 127 N LEU A 10 -1.265 -7.704 18.731 1.00 1.00 N ATOM 128 CA LEU A 10 -1.843 -8.388 19.921 1.00 1.00 C ATOM 129 C LEU A 10 -2.884 -7.485 20.586 1.00 1.00 C ATOM 130 O LEU A 10 -3.987 -7.903 20.876 1.00 1.00 O ATOM 131 CB LEU A 10 -0.660 -8.621 20.860 1.00 1.00 C ATOM 132 CG LEU A 10 -0.335 -10.113 20.913 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.817 -10.350 21.888 1.00 1.00 C ATOM 134 CD2 LEU A 10 -1.566 -10.889 21.384 1.00 1.00 C ATOM 0 H LEU A 10 -0.404 -7.185 18.905 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.344 -9.321 19.661 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.209 -8.061 20.513 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -0.897 -8.254 21.859 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.048 -10.455 19.919 1.00 1.00 H new ATOM 0 HD11 LEU A 10 1.049 -11.414 21.926 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.696 -9.799 21.554 1.00 1.00 H new ATOM 0 HD13 LEU A 10 0.529 -10.006 22.881 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -1.333 -11.953 21.421 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -1.854 -10.546 22.377 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.389 -10.722 20.689 1.00 1.00 H new ATOM 146 N TYR A 11 -2.543 -6.247 20.824 1.00 1.00 N ATOM 147 CA TYR A 11 -3.515 -5.318 21.465 1.00 1.00 C ATOM 148 C TYR A 11 -4.623 -4.956 20.476 1.00 1.00 C ATOM 149 O TYR A 11 -5.794 -4.971 20.803 1.00 1.00 O ATOM 150 CB TYR A 11 -2.698 -4.081 21.836 1.00 1.00 C ATOM 151 CG TYR A 11 -3.019 -3.676 23.254 1.00 1.00 C ATOM 152 CD1 TYR A 11 -4.216 -3.009 23.537 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.119 -3.969 24.287 1.00 1.00 C ATOM 154 CE1 TYR A 11 -4.516 -2.634 24.852 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.419 -3.593 25.602 1.00 1.00 C ATOM 156 CZ TYR A 11 -3.617 -2.927 25.885 1.00 1.00 C ATOM 157 OH TYR A 11 -3.913 -2.557 27.181 1.00 1.00 O ATOM 0 H TYR A 11 -1.634 -5.840 20.602 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.998 -5.759 22.337 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.633 -4.292 21.738 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.925 -3.263 21.152 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.909 -2.783 22.740 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -1.195 -4.484 24.069 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.440 -2.119 25.070 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.725 -3.817 26.399 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.185 -2.836 27.775 1.00 1.00 H new ATOM 167 N SER A 12 -4.260 -4.632 19.267 1.00 1.00 N ATOM 168 CA SER A 12 -5.287 -4.273 18.250 1.00 1.00 C ATOM 169 C SER A 12 -5.831 -5.538 17.582 1.00 1.00 C ATOM 170 O SER A 12 -6.507 -5.477 16.574 1.00 1.00 O ATOM 171 CB SER A 12 -4.549 -3.403 17.231 1.00 1.00 C ATOM 172 OG SER A 12 -3.977 -2.283 17.895 1.00 1.00 O ATOM 0 H SER A 12 -3.295 -4.600 18.939 1.00 1.00 H new ATOM 0 HA SER A 12 -6.139 -3.753 18.688 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.770 -3.984 16.736 1.00 1.00 H new ATOM 0 HB3 SER A 12 -5.238 -3.068 16.456 1.00 1.00 H new ATOM 0 HG SER A 12 -3.502 -1.725 17.245 1.00 1.00 H new ATOM 178 N GLY A 13 -5.539 -6.684 18.133 1.00 1.00 N ATOM 179 CA GLY A 13 -6.034 -7.950 17.530 1.00 1.00 C ATOM 180 C GLY A 13 -7.224 -8.474 18.336 1.00 1.00 C ATOM 181 O GLY A 13 -8.159 -9.028 17.790 1.00 1.00 O ATOM 0 H GLY A 13 -4.977 -6.797 18.977 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.330 -7.780 16.495 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.237 -8.693 17.515 1.00 1.00 H new ATOM 185 N TRP A 14 -7.197 -8.310 19.632 1.00 1.00 N ATOM 186 CA TRP A 14 -8.330 -8.807 20.465 1.00 1.00 C ATOM 187 C TRP A 14 -9.466 -7.785 20.489 1.00 1.00 C ATOM 188 O TRP A 14 -10.626 -8.130 20.391 1.00 1.00 O ATOM 189 CB TRP A 14 -7.743 -9.007 21.867 1.00 1.00 C ATOM 190 CG TRP A 14 -7.602 -7.692 22.568 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.478 -6.940 22.593 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.593 -6.971 23.358 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.714 -5.805 23.348 1.00 1.00 N ATOM 194 CE2 TRP A 14 -8.003 -5.779 23.843 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.931 -7.234 23.697 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.718 -4.881 24.637 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.653 -6.332 24.496 1.00 1.00 C ATOM 198 CH2 TRP A 14 -10.047 -5.159 24.967 1.00 1.00 C ATOM 0 H TRP A 14 -6.443 -7.856 20.148 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.753 -9.731 20.071 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.387 -9.668 22.447 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -6.770 -9.493 21.795 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.547 -7.186 22.103 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -6.021 -5.076 23.518 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.407 -8.135 23.341 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -8.247 -3.977 24.994 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.681 -6.544 24.749 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -10.606 -4.471 25.584 1.00 1.00 H new ATOM 209 N SER A 15 -9.144 -6.530 20.622 1.00 1.00 N ATOM 210 CA SER A 15 -10.209 -5.496 20.654 1.00 1.00 C ATOM 211 C SER A 15 -10.277 -4.754 19.321 1.00 1.00 C ATOM 212 O SER A 15 -11.340 -4.395 18.855 1.00 1.00 O ATOM 213 CB SER A 15 -9.799 -4.540 21.771 1.00 1.00 C ATOM 214 OG SER A 15 -10.222 -3.224 21.440 1.00 1.00 O ATOM 0 H SER A 15 -8.191 -6.178 20.710 1.00 1.00 H new ATOM 0 HA SER A 15 -11.194 -5.931 20.824 1.00 1.00 H new ATOM 0 HB2 SER A 15 -10.246 -4.852 22.715 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.718 -4.564 21.907 1.00 1.00 H new ATOM 0 HG SER A 15 -10.851 -2.902 22.119 1.00 1.00 H new ATOM 220 N SER A 16 -9.153 -4.503 18.708 1.00 1.00 N ATOM 221 CA SER A 16 -9.177 -3.766 17.417 1.00 1.00 C ATOM 222 C SER A 16 -10.095 -2.554 17.558 1.00 1.00 C ATOM 223 O SER A 16 -10.650 -2.059 16.597 1.00 1.00 O ATOM 224 CB SER A 16 -9.740 -4.759 16.402 1.00 1.00 C ATOM 225 OG SER A 16 -9.180 -4.490 15.123 1.00 1.00 O ATOM 0 H SER A 16 -8.228 -4.774 19.042 1.00 1.00 H new ATOM 0 HA SER A 16 -8.195 -3.404 17.112 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.507 -5.779 16.706 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.826 -4.678 16.361 1.00 1.00 H new ATOM 0 HG SER A 16 -8.224 -4.705 15.133 1.00 1.00 H new ATOM 231 N PHE A 17 -10.258 -2.080 18.763 1.00 1.00 N ATOM 232 CA PHE A 17 -11.137 -0.907 19.001 1.00 1.00 C ATOM 233 C PHE A 17 -10.407 0.130 19.855 1.00 1.00 C ATOM 234 O PHE A 17 -10.456 1.315 19.594 1.00 1.00 O ATOM 235 CB PHE A 17 -12.341 -1.469 19.754 1.00 1.00 C ATOM 236 CG PHE A 17 -13.389 -0.391 19.895 1.00 1.00 C ATOM 237 CD1 PHE A 17 -14.126 0.018 18.777 1.00 1.00 C ATOM 238 CD2 PHE A 17 -13.620 0.202 21.142 1.00 1.00 C ATOM 239 CE1 PHE A 17 -15.094 1.020 18.907 1.00 1.00 C ATOM 240 CE2 PHE A 17 -14.588 1.205 21.271 1.00 1.00 C ATOM 241 CZ PHE A 17 -15.326 1.614 20.154 1.00 1.00 C ATOM 0 H PHE A 17 -9.814 -2.461 19.599 1.00 1.00 H new ATOM 0 HA PHE A 17 -11.429 -0.409 18.076 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -12.753 -2.324 19.218 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -12.035 -1.826 20.737 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -13.948 -0.440 17.815 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -13.052 -0.114 22.004 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -15.663 1.336 18.045 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -14.765 1.663 22.233 1.00 1.00 H new ATOM 0 HZ PHE A 17 -16.074 2.387 20.254 1.00 1.00 H new ATOM 251 N THR A 18 -9.728 -0.313 20.877 1.00 1.00 N ATOM 252 CA THR A 18 -8.989 0.639 21.755 1.00 1.00 C ATOM 253 C THR A 18 -8.205 1.643 20.904 1.00 1.00 C ATOM 254 O THR A 18 -7.993 2.772 21.299 1.00 1.00 O ATOM 255 CB THR A 18 -8.038 -0.238 22.570 1.00 1.00 C ATOM 256 OG1 THR A 18 -7.088 -0.839 21.702 1.00 1.00 O ATOM 257 CG2 THR A 18 -8.839 -1.327 23.288 1.00 1.00 C ATOM 0 H THR A 18 -9.653 -1.295 21.143 1.00 1.00 H new ATOM 0 HA THR A 18 -9.655 1.220 22.393 1.00 1.00 H new ATOM 0 HB THR A 18 -7.518 0.374 23.307 1.00 1.00 H new ATOM 0 HG1 THR A 18 -6.477 -1.400 22.224 1.00 1.00 H new ATOM 0 HG21 THR A 18 -8.162 -1.953 23.869 1.00 1.00 H new ATOM 0 HG22 THR A 18 -9.567 -0.864 23.954 1.00 1.00 H new ATOM 0 HG23 THR A 18 -9.359 -1.941 22.553 1.00 1.00 H new ATOM 265 N THR A 19 -7.776 1.241 19.739 1.00 1.00 N ATOM 266 CA THR A 19 -7.011 2.175 18.865 1.00 1.00 C ATOM 267 C THR A 19 -7.683 3.549 18.863 1.00 1.00 C ATOM 268 O THR A 19 -7.032 4.575 18.873 1.00 1.00 O ATOM 269 CB THR A 19 -7.069 1.551 17.472 1.00 1.00 C ATOM 270 OG1 THR A 19 -6.422 2.411 16.543 1.00 1.00 O ATOM 271 CG2 THR A 19 -8.530 1.358 17.061 1.00 1.00 C ATOM 0 H THR A 19 -7.922 0.307 19.355 1.00 1.00 H new ATOM 0 HA THR A 19 -5.985 2.317 19.204 1.00 1.00 H new ATOM 0 HB THR A 19 -6.566 0.584 17.483 1.00 1.00 H new ATOM 0 HG1 THR A 19 -6.457 2.012 15.649 1.00 1.00 H new ATOM 0 HG21 THR A 19 -8.573 0.913 16.067 1.00 1.00 H new ATOM 0 HG22 THR A 19 -9.025 0.700 17.775 1.00 1.00 H new ATOM 0 HG23 THR A 19 -9.035 2.324 17.048 1.00 1.00 H new ATOM 279 N GLY A 20 -8.986 3.573 18.855 1.00 1.00 N ATOM 280 CA GLY A 20 -9.709 4.871 18.857 1.00 1.00 C ATOM 281 C GLY A 20 -9.346 5.648 20.123 1.00 1.00 C ATOM 282 O GLY A 20 -9.278 6.861 20.122 1.00 1.00 O ATOM 0 H GLY A 20 -9.582 2.745 18.847 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -9.444 5.450 17.972 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -10.785 4.701 18.816 1.00 1.00 H new ATOM 286 N ALA A 21 -9.109 4.956 21.205 1.00 1.00 N ATOM 287 CA ALA A 21 -8.745 5.655 22.471 1.00 1.00 C ATOM 288 C ALA A 21 -7.353 6.277 22.342 1.00 1.00 C ATOM 289 O ALA A 21 -7.093 7.351 22.849 1.00 1.00 O ATOM 290 CB ALA A 21 -8.751 4.564 23.542 1.00 1.00 C ATOM 0 H ALA A 21 -9.152 3.939 21.267 1.00 1.00 H new ATOM 0 HA ALA A 21 -9.435 6.464 22.714 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -8.492 5.000 24.507 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -9.743 4.117 23.601 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -8.022 3.796 23.283 1.00 1.00 H new ATOM 296 N SER A 22 -6.458 5.611 21.667 1.00 1.00 N ATOM 297 CA SER A 22 -5.085 6.165 21.501 1.00 1.00 C ATOM 298 C SER A 22 -5.062 7.164 20.344 1.00 1.00 C ATOM 299 O SER A 22 -4.245 8.063 20.302 1.00 1.00 O ATOM 300 CB SER A 22 -4.208 4.954 21.185 1.00 1.00 C ATOM 301 OG SER A 22 -4.632 3.849 21.972 1.00 1.00 O ATOM 0 H SER A 22 -6.618 4.707 21.223 1.00 1.00 H new ATOM 0 HA SER A 22 -4.739 6.696 22.388 1.00 1.00 H new ATOM 0 HB2 SER A 22 -4.276 4.708 20.125 1.00 1.00 H new ATOM 0 HB3 SER A 22 -3.163 5.183 21.393 1.00 1.00 H new ATOM 0 HG SER A 22 -4.073 3.070 21.770 1.00 1.00 H new ATOM 307 N LYS A 23 -5.956 7.015 19.405 1.00 1.00 N ATOM 308 CA LYS A 23 -5.992 7.955 18.250 1.00 1.00 C ATOM 309 C LYS A 23 -6.160 9.394 18.745 1.00 1.00 C ATOM 310 O LYS A 23 -6.722 9.571 19.814 1.00 1.00 O ATOM 311 CB LYS A 23 -7.211 7.526 17.432 1.00 1.00 C ATOM 312 CG LYS A 23 -6.861 7.554 15.944 1.00 1.00 C ATOM 313 CD LYS A 23 -8.041 7.012 15.133 1.00 1.00 C ATOM 314 CE LYS A 23 -7.555 6.589 13.744 1.00 1.00 C ATOM 315 NZ LYS A 23 -6.853 7.784 13.201 1.00 1.00 N ATOM 316 OXT LYS A 23 -5.724 10.294 18.047 1.00 1.00 O ATOM 0 H LYS A 23 -6.664 6.281 19.388 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.074 7.925 17.663 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -7.524 6.524 17.724 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -8.050 8.193 17.632 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.629 8.573 15.633 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.971 6.953 15.757 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -8.490 6.162 15.647 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -8.815 7.775 15.043 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.885 5.731 13.805 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.389 6.297 13.106 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.880 7.760 12.162 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.324 8.647 13.540 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.864 7.781 13.522 1.00 1.00 H new TER 330 LYS A 23