USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 1 HIS : no HE2:sc= -0.217 K(o=-0.22,f=-2.8) USER MOD Set 1.2: A 6 HIS : no HE2:sc= 0 K(o=-0.22,f=-1.8) USER MOD Single : A 1 HIS N :NH3+ 159:sc=-0.00075 (180deg=-0.501) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 1.1 K(o=1.1,f=-0.0046) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -16.727 2.056 10.163 1.00 0.00 N ATOM 2 CA HIS A 1 -15.698 2.710 9.291 1.00 0.00 C ATOM 3 C HIS A 1 -15.856 2.268 7.825 1.00 0.00 C ATOM 4 O HIS A 1 -14.886 2.177 7.096 1.00 0.00 O ATOM 5 CB HIS A 1 -14.336 2.258 9.851 1.00 0.00 C ATOM 6 CG HIS A 1 -14.257 0.750 9.893 1.00 0.00 C ATOM 7 ND1 HIS A 1 -14.114 -0.019 8.748 1.00 0.00 N ATOM 8 CD2 HIS A 1 -14.303 -0.140 10.937 1.00 0.00 C ATOM 9 CE1 HIS A 1 -14.079 -1.308 9.126 1.00 0.00 C ATOM 10 NE2 HIS A 1 -14.190 -1.439 10.450 1.00 0.00 N ATOM 0 H1 HIS A 1 -16.404 2.071 11.152 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.627 2.572 10.085 1.00 0.00 H new ATOM 0 H3 HIS A 1 -16.865 1.071 9.859 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.799 3.795 9.299 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.532 2.653 9.231 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -14.195 2.664 10.853 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -14.047 0.330 7.792 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -14.411 0.127 11.978 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.974 -2.137 8.442 1.00 0.00 H new ATOM 17 N ALA A 2 -17.073 1.994 7.395 1.00 0.00 N ATOM 18 CA ALA A 2 -17.318 1.551 5.979 1.00 0.00 C ATOM 19 C ALA A 2 -16.704 0.163 5.730 1.00 0.00 C ATOM 20 O ALA A 2 -15.725 -0.215 6.347 1.00 0.00 O ATOM 21 CB ALA A 2 -16.655 2.610 5.088 1.00 0.00 C ATOM 0 H ALA A 2 -17.912 2.060 7.971 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.383 1.463 5.766 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.798 2.345 4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.107 3.583 5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.589 2.655 5.309 1.00 0.00 H new ATOM 27 N TRP A 3 -17.276 -0.601 4.832 1.00 0.00 N ATOM 28 CA TRP A 3 -16.728 -1.965 4.548 1.00 0.00 C ATOM 29 C TRP A 3 -15.982 -1.991 3.205 1.00 0.00 C ATOM 30 O TRP A 3 -15.719 -3.046 2.658 1.00 0.00 O ATOM 31 CB TRP A 3 -17.951 -2.886 4.504 1.00 0.00 C ATOM 32 CG TRP A 3 -17.626 -4.172 5.194 1.00 0.00 C ATOM 33 CD1 TRP A 3 -17.603 -4.349 6.535 1.00 0.00 C ATOM 34 CD2 TRP A 3 -17.276 -5.457 4.606 1.00 0.00 C ATOM 35 NE1 TRP A 3 -17.259 -5.659 6.807 1.00 0.00 N ATOM 36 CE2 TRP A 3 -17.047 -6.383 5.650 1.00 0.00 C ATOM 37 CE3 TRP A 3 -17.133 -5.906 3.279 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -16.691 -7.707 5.389 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -16.776 -7.238 3.013 1.00 0.00 C ATOM 40 CH2 TRP A 3 -16.555 -8.135 4.066 1.00 0.00 C ATOM 0 H TRP A 3 -18.096 -0.341 4.285 1.00 0.00 H new ATOM 0 HA TRP A 3 -16.008 -2.276 5.305 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -18.801 -2.405 4.988 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -18.240 -3.077 3.470 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -17.818 -3.590 7.273 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -17.172 -6.044 7.747 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -17.299 -5.221 2.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -16.522 -8.396 6.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -16.671 -7.572 1.991 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -16.279 -9.158 3.855 1.00 0.00 H new ATOM 51 N TYR A 4 -15.624 -0.845 2.678 1.00 0.00 N ATOM 52 CA TYR A 4 -14.880 -0.809 1.381 1.00 0.00 C ATOM 53 C TYR A 4 -13.634 0.081 1.502 1.00 0.00 C ATOM 54 O TYR A 4 -13.141 0.609 0.523 1.00 0.00 O ATOM 55 CB TYR A 4 -15.871 -0.242 0.348 1.00 0.00 C ATOM 56 CG TYR A 4 -16.369 1.126 0.770 1.00 0.00 C ATOM 57 CD1 TYR A 4 -15.633 2.275 0.449 1.00 0.00 C ATOM 58 CD2 TYR A 4 -17.576 1.244 1.472 1.00 0.00 C ATOM 59 CE1 TYR A 4 -16.102 3.538 0.832 1.00 0.00 C ATOM 60 CE2 TYR A 4 -18.045 2.507 1.851 1.00 0.00 C ATOM 61 CZ TYR A 4 -17.309 3.654 1.532 1.00 0.00 C ATOM 62 OH TYR A 4 -17.773 4.899 1.905 1.00 0.00 O ATOM 0 H TYR A 4 -15.815 0.068 3.091 1.00 0.00 H new ATOM 0 HA TYR A 4 -14.527 -1.797 1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -15.387 -0.173 -0.626 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -16.715 -0.922 0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.704 2.186 -0.094 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -18.145 0.360 1.721 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.533 4.422 0.587 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -18.976 2.597 2.390 1.00 0.00 H new ATOM 0 HH TYR A 4 -18.624 4.802 2.382 1.00 0.00 H new ATOM 72 N SER A 5 -13.115 0.241 2.699 1.00 0.00 N ATOM 73 CA SER A 5 -11.897 1.088 2.887 1.00 0.00 C ATOM 74 C SER A 5 -10.677 0.215 3.223 1.00 0.00 C ATOM 75 O SER A 5 -9.743 0.664 3.862 1.00 0.00 O ATOM 76 CB SER A 5 -12.238 2.010 4.062 1.00 0.00 C ATOM 77 OG SER A 5 -11.849 3.339 3.744 1.00 0.00 O ATOM 0 H SER A 5 -13.484 -0.179 3.552 1.00 0.00 H new ATOM 0 HA SER A 5 -11.642 1.646 1.986 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.307 1.972 4.271 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.725 1.674 4.963 1.00 0.00 H new ATOM 0 HG SER A 5 -12.067 3.932 4.493 1.00 0.00 H new ATOM 83 N HIS A 6 -10.675 -1.028 2.801 1.00 0.00 N ATOM 84 CA HIS A 6 -9.511 -1.923 3.101 1.00 0.00 C ATOM 85 C HIS A 6 -8.685 -2.176 1.837 1.00 0.00 C ATOM 86 O HIS A 6 -7.469 -2.164 1.872 1.00 0.00 O ATOM 87 CB HIS A 6 -10.122 -3.229 3.620 1.00 0.00 C ATOM 88 CG HIS A 6 -10.891 -2.967 4.888 1.00 0.00 C ATOM 89 ND1 HIS A 6 -10.342 -2.276 5.959 1.00 0.00 N ATOM 90 CD2 HIS A 6 -12.167 -3.294 5.269 1.00 0.00 C ATOM 91 CE1 HIS A 6 -11.278 -2.213 6.923 1.00 0.00 C ATOM 92 NE2 HIS A 6 -12.410 -2.819 6.555 1.00 0.00 N ATOM 0 H HIS A 6 -11.426 -1.460 2.264 1.00 0.00 H new ATOM 0 HA HIS A 6 -8.836 -1.477 3.831 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -10.782 -3.657 2.866 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -9.335 -3.960 3.806 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -9.400 -1.887 6.007 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -12.876 -3.838 4.663 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -11.132 -1.731 7.878 1.00 0.00 H new ATOM 100 N TYR A 7 -9.336 -2.398 0.723 1.00 0.00 N ATOM 101 CA TYR A 7 -8.585 -2.645 -0.549 1.00 0.00 C ATOM 102 C TYR A 7 -7.739 -1.420 -0.897 1.00 0.00 C ATOM 103 O TYR A 7 -6.588 -1.539 -1.274 1.00 0.00 O ATOM 104 CB TYR A 7 -9.654 -2.888 -1.620 1.00 0.00 C ATOM 105 CG TYR A 7 -9.952 -4.367 -1.711 1.00 0.00 C ATOM 106 CD1 TYR A 7 -9.008 -5.240 -2.269 1.00 0.00 C ATOM 107 CD2 TYR A 7 -11.172 -4.866 -1.238 1.00 0.00 C ATOM 108 CE1 TYR A 7 -9.285 -6.609 -2.352 1.00 0.00 C ATOM 109 CE2 TYR A 7 -11.447 -6.236 -1.322 1.00 0.00 C ATOM 110 CZ TYR A 7 -10.504 -7.108 -1.879 1.00 0.00 C ATOM 111 OH TYR A 7 -10.776 -8.458 -1.961 1.00 0.00 O ATOM 0 H TYR A 7 -10.352 -2.419 0.638 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.906 -3.494 -0.468 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.562 -2.338 -1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.308 -2.516 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.067 -4.856 -2.635 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.900 -4.194 -0.809 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.557 -7.281 -2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.388 -6.621 -0.957 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.664 -8.636 -1.587 1.00 0.00 H new ATOM 121 N VAL A 8 -8.297 -0.245 -0.751 1.00 0.00 N ATOM 122 CA VAL A 8 -7.521 0.999 -1.048 1.00 0.00 C ATOM 123 C VAL A 8 -6.317 1.091 -0.100 1.00 0.00 C ATOM 124 O VAL A 8 -5.264 1.581 -0.466 1.00 0.00 O ATOM 125 CB VAL A 8 -8.504 2.164 -0.832 1.00 0.00 C ATOM 126 CG1 VAL A 8 -8.932 2.241 0.639 1.00 0.00 C ATOM 127 CG2 VAL A 8 -7.833 3.480 -1.235 1.00 0.00 C ATOM 0 H VAL A 8 -9.256 -0.093 -0.439 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.125 1.015 -2.063 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.388 1.995 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.627 3.070 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.420 1.309 0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.054 2.398 1.266 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.529 4.305 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.944 3.637 -0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.548 3.436 -2.286 1.00 0.00 H new ATOM 137 N LEU A 9 -6.461 0.596 1.106 1.00 0.00 N ATOM 138 CA LEU A 9 -5.325 0.625 2.074 1.00 0.00 C ATOM 139 C LEU A 9 -4.259 -0.392 1.645 1.00 0.00 C ATOM 140 O LEU A 9 -3.075 -0.155 1.785 1.00 0.00 O ATOM 141 CB LEU A 9 -5.931 0.237 3.426 1.00 0.00 C ATOM 142 CG LEU A 9 -5.106 0.862 4.554 1.00 0.00 C ATOM 143 CD1 LEU A 9 -5.514 2.325 4.738 1.00 0.00 C ATOM 144 CD2 LEU A 9 -5.359 0.095 5.854 1.00 0.00 C ATOM 0 H LEU A 9 -7.319 0.173 1.460 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.843 1.601 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.964 0.579 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.947 -0.848 3.531 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.047 0.811 4.300 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.926 2.768 5.541 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.335 2.872 3.812 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.573 2.378 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.772 0.539 6.658 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.418 0.146 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.067 -0.947 5.724 1.00 0.00 H new ATOM 156 N LYS A 10 -4.677 -1.520 1.111 1.00 0.00 N ATOM 157 CA LYS A 10 -3.694 -2.552 0.656 1.00 0.00 C ATOM 158 C LYS A 10 -2.815 -1.975 -0.457 1.00 0.00 C ATOM 159 O LYS A 10 -1.613 -2.162 -0.465 1.00 0.00 O ATOM 160 CB LYS A 10 -4.542 -3.712 0.123 1.00 0.00 C ATOM 161 CG LYS A 10 -4.875 -4.675 1.265 1.00 0.00 C ATOM 162 CD LYS A 10 -3.717 -5.659 1.463 1.00 0.00 C ATOM 163 CE LYS A 10 -3.812 -6.780 0.423 1.00 0.00 C ATOM 164 NZ LYS A 10 -2.500 -7.490 0.490 1.00 0.00 N ATOM 0 H LYS A 10 -5.657 -1.767 0.972 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.031 -2.875 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.460 -3.329 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.002 -4.239 -0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.052 -4.117 2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.793 -5.218 1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.764 -5.139 1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.751 -6.078 2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.637 -7.456 0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.991 -6.378 -0.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.493 -8.271 -0.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.733 -6.824 0.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.359 -7.869 1.448 1.00 0.00 H new ATOM 178 N PHE A 11 -3.407 -1.265 -1.390 1.00 0.00 N ATOM 179 CA PHE A 11 -2.609 -0.658 -2.501 1.00 0.00 C ATOM 180 C PHE A 11 -1.612 0.356 -1.927 1.00 0.00 C ATOM 181 O PHE A 11 -0.465 0.406 -2.329 1.00 0.00 O ATOM 182 CB PHE A 11 -3.638 0.039 -3.401 1.00 0.00 C ATOM 183 CG PHE A 11 -2.934 0.696 -4.566 1.00 0.00 C ATOM 184 CD1 PHE A 11 -2.491 -0.078 -5.645 1.00 0.00 C ATOM 185 CD2 PHE A 11 -2.723 2.081 -4.566 1.00 0.00 C ATOM 186 CE1 PHE A 11 -1.838 0.532 -6.723 1.00 0.00 C ATOM 187 CE2 PHE A 11 -2.071 2.691 -5.644 1.00 0.00 C ATOM 188 CZ PHE A 11 -1.628 1.916 -6.722 1.00 0.00 C ATOM 0 H PHE A 11 -4.409 -1.080 -1.429 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.031 -1.399 -3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.366 -0.685 -3.765 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.189 0.785 -2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.653 -1.146 -5.646 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.064 2.679 -3.733 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.496 -0.065 -7.555 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.910 3.759 -5.644 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.124 2.386 -7.553 1.00 0.00 H new ATOM 198 N PHE A 12 -2.042 1.155 -0.978 1.00 0.00 N ATOM 199 CA PHE A 12 -1.123 2.160 -0.359 1.00 0.00 C ATOM 200 C PHE A 12 -0.026 1.438 0.434 1.00 0.00 C ATOM 201 O PHE A 12 1.140 1.778 0.349 1.00 0.00 O ATOM 202 CB PHE A 12 -2.008 2.992 0.579 1.00 0.00 C ATOM 203 CG PHE A 12 -2.587 4.169 -0.175 1.00 0.00 C ATOM 204 CD1 PHE A 12 -3.442 3.956 -1.264 1.00 0.00 C ATOM 205 CD2 PHE A 12 -2.269 5.474 0.219 1.00 0.00 C ATOM 206 CE1 PHE A 12 -3.978 5.047 -1.956 1.00 0.00 C ATOM 207 CE2 PHE A 12 -2.805 6.566 -0.475 1.00 0.00 C ATOM 208 CZ PHE A 12 -3.659 6.351 -1.563 1.00 0.00 C ATOM 0 H PHE A 12 -2.992 1.153 -0.606 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.628 2.785 -1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.811 2.374 0.980 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.423 3.344 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.687 2.949 -1.569 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.610 5.639 1.059 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.639 4.882 -2.794 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.560 7.573 -0.171 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.072 7.193 -2.099 1.00 0.00 H new ATOM 218 N LEU A 13 -0.396 0.433 1.195 1.00 0.00 N ATOM 219 CA LEU A 13 0.619 -0.329 1.988 1.00 0.00 C ATOM 220 C LEU A 13 1.554 -1.104 1.050 1.00 0.00 C ATOM 221 O LEU A 13 2.707 -1.322 1.362 1.00 0.00 O ATOM 222 CB LEU A 13 -0.189 -1.294 2.860 1.00 0.00 C ATOM 223 CG LEU A 13 0.631 -1.685 4.093 1.00 0.00 C ATOM 224 CD1 LEU A 13 -0.312 -1.991 5.259 1.00 0.00 C ATOM 225 CD2 LEU A 13 1.470 -2.927 3.779 1.00 0.00 C ATOM 0 H LEU A 13 -1.357 0.109 1.300 1.00 0.00 H new ATOM 0 HA LEU A 13 1.246 0.329 2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.124 -0.826 3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.451 -2.184 2.288 1.00 0.00 H new ATOM 0 HG LEU A 13 1.290 -0.860 4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.272 -2.269 6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.909 -1.108 5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.972 -2.815 4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.053 -3.204 4.657 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.811 -3.751 3.506 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.144 -2.711 2.950 1.00 0.00 H new ATOM 237 N LEU A 14 1.070 -1.516 -0.098 1.00 0.00 N ATOM 238 CA LEU A 14 1.939 -2.269 -1.055 1.00 0.00 C ATOM 239 C LEU A 14 3.011 -1.337 -1.630 1.00 0.00 C ATOM 240 O LEU A 14 4.173 -1.685 -1.704 1.00 0.00 O ATOM 241 CB LEU A 14 0.997 -2.758 -2.161 1.00 0.00 C ATOM 242 CG LEU A 14 1.702 -3.822 -3.006 1.00 0.00 C ATOM 243 CD1 LEU A 14 1.772 -5.136 -2.222 1.00 0.00 C ATOM 244 CD2 LEU A 14 0.920 -4.044 -4.302 1.00 0.00 C ATOM 0 H LEU A 14 0.112 -1.363 -0.412 1.00 0.00 H new ATOM 0 HA LEU A 14 2.458 -3.099 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.089 -3.171 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.695 -1.921 -2.791 1.00 0.00 H new ATOM 0 HG LEU A 14 2.712 -3.486 -3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.274 -5.893 -2.825 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.329 -4.979 -1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.763 -5.472 -1.984 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.421 -4.802 -4.904 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.090 -4.379 -4.065 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.870 -3.110 -4.862 1.00 0.00 H new ATOM 256 N VAL A 15 2.622 -0.155 -2.027 1.00 0.00 N ATOM 257 CA VAL A 15 3.610 0.816 -2.593 1.00 0.00 C ATOM 258 C VAL A 15 4.516 1.344 -1.471 1.00 0.00 C ATOM 259 O VAL A 15 5.725 1.381 -1.605 1.00 0.00 O ATOM 260 CB VAL A 15 2.768 1.950 -3.195 1.00 0.00 C ATOM 261 CG1 VAL A 15 3.685 3.081 -3.671 1.00 0.00 C ATOM 262 CG2 VAL A 15 1.963 1.416 -4.387 1.00 0.00 C ATOM 0 H VAL A 15 1.661 0.183 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 15 4.258 0.362 -3.343 1.00 0.00 H new ATOM 0 HB VAL A 15 2.087 2.331 -2.434 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.082 3.883 -4.097 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.256 3.466 -2.826 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.370 2.700 -4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.366 2.222 -4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.646 1.031 -5.144 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.304 0.615 -4.052 1.00 0.00 H new ATOM 272 N PHE A 16 3.938 1.742 -0.363 1.00 0.00 N ATOM 273 CA PHE A 16 4.763 2.260 0.771 1.00 0.00 C ATOM 274 C PHE A 16 5.503 1.112 1.476 1.00 0.00 C ATOM 275 O PHE A 16 6.502 1.331 2.130 1.00 0.00 O ATOM 276 CB PHE A 16 3.765 2.926 1.725 1.00 0.00 C ATOM 277 CG PHE A 16 4.517 3.770 2.728 1.00 0.00 C ATOM 278 CD1 PHE A 16 5.125 4.966 2.321 1.00 0.00 C ATOM 279 CD2 PHE A 16 4.607 3.357 4.061 1.00 0.00 C ATOM 280 CE1 PHE A 16 5.822 5.746 3.251 1.00 0.00 C ATOM 281 CE2 PHE A 16 5.306 4.138 4.990 1.00 0.00 C ATOM 282 CZ PHE A 16 5.913 5.332 4.585 1.00 0.00 C ATOM 0 H PHE A 16 2.932 1.730 -0.196 1.00 0.00 H new ATOM 0 HA PHE A 16 5.527 2.958 0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.066 3.545 1.163 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.176 2.167 2.240 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.056 5.285 1.291 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.138 2.436 4.374 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.290 6.668 2.939 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.377 3.819 6.019 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.452 5.934 5.302 1.00 0.00 H new ATOM 292 N GLY A 17 5.026 -0.104 1.347 1.00 0.00 N ATOM 293 CA GLY A 17 5.708 -1.257 2.009 1.00 0.00 C ATOM 294 C GLY A 17 7.116 -1.412 1.434 1.00 0.00 C ATOM 295 O GLY A 17 8.087 -1.468 2.163 1.00 0.00 O ATOM 0 H GLY A 17 4.193 -0.346 0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.759 -1.094 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.136 -2.171 1.851 1.00 0.00 H new ATOM 299 N GLU A 18 7.238 -1.469 0.131 1.00 0.00 N ATOM 300 CA GLU A 18 8.592 -1.608 -0.487 1.00 0.00 C ATOM 301 C GLU A 18 9.361 -0.291 -0.375 1.00 0.00 C ATOM 302 O GLU A 18 10.543 -0.280 -0.113 1.00 0.00 O ATOM 303 CB GLU A 18 8.343 -1.962 -1.956 1.00 0.00 C ATOM 304 CG GLU A 18 8.003 -3.449 -2.078 1.00 0.00 C ATOM 305 CD GLU A 18 9.294 -4.270 -2.177 1.00 0.00 C ATOM 306 OE1 GLU A 18 9.964 -4.168 -3.192 1.00 0.00 O ATOM 307 OE2 GLU A 18 9.589 -4.987 -1.234 1.00 0.00 O ATOM 0 H GLU A 18 6.462 -1.425 -0.529 1.00 0.00 H new ATOM 0 HA GLU A 18 9.189 -2.371 0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.526 -1.359 -2.352 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.227 -1.731 -2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.422 -3.771 -1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.384 -3.619 -2.959 1.00 0.00 H new ATOM 314 N ASN A 19 8.694 0.817 -0.557 1.00 0.00 N ATOM 315 CA ASN A 19 9.391 2.139 -0.447 1.00 0.00 C ATOM 316 C ASN A 19 9.715 2.464 1.019 1.00 0.00 C ATOM 317 O ASN A 19 10.456 3.385 1.304 1.00 0.00 O ATOM 318 CB ASN A 19 8.413 3.164 -1.024 1.00 0.00 C ATOM 319 CG ASN A 19 8.517 3.160 -2.551 1.00 0.00 C ATOM 320 OD1 ASN A 19 9.318 3.875 -3.119 1.00 0.00 O ATOM 321 ND2 ASN A 19 7.736 2.377 -3.245 1.00 0.00 N ATOM 0 H ASN A 19 7.699 0.868 -0.777 1.00 0.00 H new ATOM 0 HA ASN A 19 10.341 2.140 -0.982 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.395 2.925 -0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.638 4.157 -0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.799 2.366 -4.263 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.063 1.776 -2.769 1.00 0.00 H new ATOM 328 N GLY A 20 9.163 1.718 1.945 1.00 0.00 N ATOM 329 CA GLY A 20 9.431 1.977 3.390 1.00 0.00 C ATOM 330 C GLY A 20 10.342 0.882 3.959 1.00 0.00 C ATOM 331 O GLY A 20 11.164 1.143 4.816 1.00 0.00 O ATOM 0 H GLY A 20 8.535 0.936 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.901 2.953 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.492 2.004 3.943 1.00 0.00 H new ATOM 335 N VAL A 21 10.201 -0.341 3.500 1.00 0.00 N ATOM 336 CA VAL A 21 11.063 -1.445 4.032 1.00 0.00 C ATOM 337 C VAL A 21 12.159 -1.797 3.022 1.00 0.00 C ATOM 338 O VAL A 21 13.334 -1.777 3.337 1.00 0.00 O ATOM 339 CB VAL A 21 10.120 -2.636 4.252 1.00 0.00 C ATOM 340 CG1 VAL A 21 10.882 -3.773 4.939 1.00 0.00 C ATOM 341 CG2 VAL A 21 8.945 -2.209 5.139 1.00 0.00 C ATOM 0 H VAL A 21 9.530 -0.620 2.784 1.00 0.00 H new ATOM 0 HA VAL A 21 11.566 -1.160 4.956 1.00 0.00 H new ATOM 0 HB VAL A 21 9.743 -2.976 3.288 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.212 -4.618 5.095 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.717 -4.083 4.311 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.261 -3.428 5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.278 -3.057 5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.322 -1.865 6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.398 -1.401 4.654 1.00 0.00 H new ATOM 351 N PHE A 22 11.780 -2.115 1.812 1.00 0.00 N ATOM 352 CA PHE A 22 12.795 -2.467 0.767 1.00 0.00 C ATOM 353 C PHE A 22 13.640 -1.240 0.407 1.00 0.00 C ATOM 354 O PHE A 22 14.801 -1.354 0.065 1.00 0.00 O ATOM 355 CB PHE A 22 11.980 -2.935 -0.442 1.00 0.00 C ATOM 356 CG PHE A 22 12.828 -3.838 -1.305 1.00 0.00 C ATOM 357 CD1 PHE A 22 12.873 -5.213 -1.046 1.00 0.00 C ATOM 358 CD2 PHE A 22 13.568 -3.302 -2.365 1.00 0.00 C ATOM 359 CE1 PHE A 22 13.659 -6.052 -1.846 1.00 0.00 C ATOM 360 CE2 PHE A 22 14.354 -4.140 -3.165 1.00 0.00 C ATOM 361 CZ PHE A 22 14.399 -5.514 -2.905 1.00 0.00 C ATOM 0 H PHE A 22 10.810 -2.147 1.499 1.00 0.00 H new ATOM 0 HA PHE A 22 13.488 -3.235 1.111 1.00 0.00 H new ATOM 0 HB2 PHE A 22 11.088 -3.466 -0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 22 11.642 -2.075 -1.020 1.00 0.00 H new ATOM 0 HD1 PHE A 22 12.301 -5.627 -0.229 1.00 0.00 H new ATOM 0 HD2 PHE A 22 13.533 -2.241 -2.566 1.00 0.00 H new ATOM 0 HE1 PHE A 22 13.694 -7.113 -1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 22 14.925 -3.726 -3.983 1.00 0.00 H new ATOM 0 HZ PHE A 22 15.006 -6.160 -3.522 1.00 0.00 H new ATOM 371 N PHE A 23 13.064 -0.070 0.489 1.00 0.00 N ATOM 372 CA PHE A 23 13.818 1.176 0.162 1.00 0.00 C ATOM 373 C PHE A 23 14.324 1.840 1.450 1.00 0.00 C ATOM 374 O PHE A 23 14.373 3.051 1.554 1.00 0.00 O ATOM 375 CB PHE A 23 12.799 2.070 -0.550 1.00 0.00 C ATOM 376 CG PHE A 23 13.477 2.841 -1.657 1.00 0.00 C ATOM 377 CD1 PHE A 23 13.784 2.206 -2.867 1.00 0.00 C ATOM 378 CD2 PHE A 23 13.795 4.192 -1.475 1.00 0.00 C ATOM 379 CE1 PHE A 23 14.409 2.924 -3.894 1.00 0.00 C ATOM 380 CE2 PHE A 23 14.421 4.908 -2.501 1.00 0.00 C ATOM 381 CZ PHE A 23 14.728 4.274 -3.711 1.00 0.00 C ATOM 0 H PHE A 23 12.095 0.077 0.771 1.00 0.00 H new ATOM 0 HA PHE A 23 14.695 0.986 -0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 23 11.992 1.462 -0.960 1.00 0.00 H new ATOM 0 HB3 PHE A 23 12.348 2.761 0.162 1.00 0.00 H new ATOM 0 HD1 PHE A 23 13.539 1.164 -3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 23 13.557 4.682 -0.542 1.00 0.00 H new ATOM 0 HE1 PHE A 23 14.645 2.435 -4.828 1.00 0.00 H new ATOM 0 HE2 PHE A 23 14.667 5.950 -2.360 1.00 0.00 H new ATOM 0 HZ PHE A 23 15.211 4.827 -4.503 1.00 0.00 H new ATOM 391 N TYR A 24 14.699 1.052 2.430 1.00 0.00 N ATOM 392 CA TYR A 24 15.205 1.628 3.716 1.00 0.00 C ATOM 393 C TYR A 24 16.044 0.586 4.475 1.00 0.00 C ATOM 394 O TYR A 24 16.011 0.516 5.690 1.00 0.00 O ATOM 395 CB TYR A 24 13.943 1.986 4.507 1.00 0.00 C ATOM 396 CG TYR A 24 14.122 3.332 5.166 1.00 0.00 C ATOM 397 CD1 TYR A 24 13.893 4.506 4.436 1.00 0.00 C ATOM 398 CD2 TYR A 24 14.513 3.408 6.508 1.00 0.00 C ATOM 399 CE1 TYR A 24 14.057 5.752 5.048 1.00 0.00 C ATOM 400 CE2 TYR A 24 14.677 4.656 7.120 1.00 0.00 C ATOM 401 CZ TYR A 24 14.449 5.828 6.389 1.00 0.00 C ATOM 402 OH TYR A 24 14.610 7.058 6.993 1.00 0.00 O ATOM 0 H TYR A 24 14.676 0.033 2.394 1.00 0.00 H new ATOM 0 HA TYR A 24 15.849 2.493 3.558 1.00 0.00 H new ATOM 0 HB2 TYR A 24 13.079 2.007 3.843 1.00 0.00 H new ATOM 0 HB3 TYR A 24 13.746 1.224 5.261 1.00 0.00 H new ATOM 0 HD1 TYR A 24 13.590 4.448 3.401 1.00 0.00 H new ATOM 0 HD2 TYR A 24 14.688 2.503 7.071 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.881 6.657 4.485 1.00 0.00 H new ATOM 0 HE2 TYR A 24 14.979 4.715 8.155 1.00 0.00 H new ATOM 0 HH TYR A 24 14.884 6.931 7.925 1.00 0.00 H new ATOM 412 N LYS A 25 16.798 -0.219 3.765 1.00 0.00 N ATOM 413 CA LYS A 25 17.641 -1.257 4.438 1.00 0.00 C ATOM 414 C LYS A 25 19.069 -1.234 3.876 1.00 0.00 C ATOM 415 O LYS A 25 19.213 -1.115 2.668 1.00 0.00 O ATOM 416 CB LYS A 25 16.956 -2.590 4.120 1.00 0.00 C ATOM 417 CG LYS A 25 17.267 -3.604 5.225 1.00 0.00 C ATOM 418 CD LYS A 25 16.675 -4.967 4.853 1.00 0.00 C ATOM 419 CE LYS A 25 17.744 -5.822 4.162 1.00 0.00 C ATOM 420 NZ LYS A 25 16.999 -6.962 3.551 1.00 0.00 N ATOM 421 OXT LYS A 25 19.995 -1.340 4.663 1.00 0.00 O ATOM 0 H LYS A 25 16.866 -0.202 2.747 1.00 0.00 H new ATOM 0 HA LYS A 25 17.725 -1.087 5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.879 -2.446 4.037 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.302 -2.968 3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.345 -3.689 5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.852 -3.262 6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.312 -5.473 5.748 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.818 -4.834 4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.277 -5.249 3.404 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.488 -6.175 4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.667 -7.590 3.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.507 -7.495 4.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.303 -6.597 2.870 1.00 0.00 H new TER 435 LYS A 25