USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 14 HIS : no HD1:sc= -9.53! C(o=-12!,f=-12!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -2.19! C(o=-16!,f=-12!) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.893 F(o=-2.1!,f=-0.89) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.13 F(o=-2.5!,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.89! C(o=-1.9!,f=-3.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 18.128 -5.525 -0.467 1.00 0.00 N ATOM 16 CA ALA A 2 16.945 -6.032 0.282 1.00 0.00 C ATOM 17 C ALA A 2 16.174 -4.855 0.882 1.00 0.00 C ATOM 18 O ALA A 2 15.053 -4.576 0.503 1.00 0.00 O ATOM 19 CB ALA A 2 17.417 -6.958 1.403 1.00 0.00 C ATOM 0 HA ALA A 2 16.292 -6.581 -0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.554 -7.332 1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 2 17.965 -7.797 0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.069 -6.406 2.080 1.00 0.00 H new ATOM 25 N GLU A 3 16.764 -4.159 1.816 1.00 0.00 N ATOM 26 CA GLU A 3 16.064 -3.002 2.437 1.00 0.00 C ATOM 27 C GLU A 3 15.391 -2.158 1.354 1.00 0.00 C ATOM 28 O GLU A 3 14.351 -1.567 1.569 1.00 0.00 O ATOM 29 CB GLU A 3 17.060 -2.154 3.202 1.00 0.00 C ATOM 30 CG GLU A 3 18.173 -1.682 2.265 1.00 0.00 C ATOM 31 CD GLU A 3 18.023 -0.181 2.011 1.00 0.00 C ATOM 32 OE1 GLU A 3 18.536 0.589 2.806 1.00 0.00 O ATOM 33 OE2 GLU A 3 17.398 0.172 1.025 1.00 0.00 O ATOM 0 H GLU A 3 17.701 -4.343 2.175 1.00 0.00 H new ATOM 0 HA GLU A 3 15.303 -3.372 3.124 1.00 0.00 H new ATOM 0 HB2 GLU A 3 16.555 -1.294 3.643 1.00 0.00 H new ATOM 0 HB3 GLU A 3 17.485 -2.730 4.024 1.00 0.00 H new ATOM 0 HG2 GLU A 3 19.148 -1.891 2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 3 18.126 -2.228 1.323 1.00 0.00 H new ATOM 40 N PHE A 4 15.973 -2.100 0.187 1.00 0.00 N ATOM 41 CA PHE A 4 15.365 -1.298 -0.911 1.00 0.00 C ATOM 42 C PHE A 4 13.992 -1.868 -1.263 1.00 0.00 C ATOM 43 O PHE A 4 12.987 -1.188 -1.185 1.00 0.00 O ATOM 44 CB PHE A 4 16.266 -1.345 -2.137 1.00 0.00 C ATOM 45 CG PHE A 4 16.762 0.049 -2.412 1.00 0.00 C ATOM 46 CD1 PHE A 4 17.885 0.536 -1.732 1.00 0.00 C ATOM 47 CD2 PHE A 4 16.097 0.856 -3.341 1.00 0.00 C ATOM 48 CE1 PHE A 4 18.346 1.835 -1.986 1.00 0.00 C ATOM 49 CE2 PHE A 4 16.556 2.155 -3.595 1.00 0.00 C ATOM 50 CZ PHE A 4 17.682 2.644 -2.918 1.00 0.00 C ATOM 0 H PHE A 4 16.844 -2.574 -0.053 1.00 0.00 H new ATOM 0 HA PHE A 4 15.254 -0.264 -0.583 1.00 0.00 H new ATOM 0 HB2 PHE A 4 17.105 -2.020 -1.966 1.00 0.00 H new ATOM 0 HB3 PHE A 4 15.718 -1.730 -2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 4 18.395 -0.088 -1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 4 15.230 0.478 -3.862 1.00 0.00 H new ATOM 0 HE1 PHE A 4 19.213 2.212 -1.464 1.00 0.00 H new ATOM 0 HE2 PHE A 4 16.043 2.779 -4.312 1.00 0.00 H new ATOM 0 HZ PHE A 4 18.038 3.645 -3.115 1.00 0.00 H new ATOM 60 N ARG A 5 13.938 -3.115 -1.648 1.00 0.00 N ATOM 61 CA ARG A 5 12.627 -3.726 -2.003 1.00 0.00 C ATOM 62 C ARG A 5 11.728 -3.756 -0.772 1.00 0.00 C ATOM 63 O ARG A 5 10.535 -3.975 -0.859 1.00 0.00 O ATOM 64 CB ARG A 5 12.849 -5.149 -2.520 1.00 0.00 C ATOM 65 CG ARG A 5 13.949 -5.149 -3.568 1.00 0.00 C ATOM 66 CD ARG A 5 14.121 -6.571 -4.060 1.00 0.00 C ATOM 67 NE ARG A 5 15.091 -6.599 -5.191 1.00 0.00 N ATOM 68 CZ ARG A 5 15.624 -7.729 -5.571 1.00 0.00 C ATOM 69 NH1 ARG A 5 15.315 -8.841 -4.959 1.00 0.00 N ATOM 70 NH2 ARG A 5 16.471 -7.748 -6.565 1.00 0.00 N ATOM 0 H ARG A 5 14.744 -3.735 -1.732 1.00 0.00 H new ATOM 0 HA ARG A 5 12.148 -3.133 -2.782 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.120 -5.808 -1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 5 11.926 -5.538 -2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 5 13.689 -4.488 -4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.881 -4.777 -3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.476 -7.206 -3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 5 13.160 -6.973 -4.382 1.00 0.00 H new ATOM 0 HE ARG A 5 15.339 -5.733 -5.670 1.00 0.00 H new ATOM 0 HH11 ARG A 5 14.655 -8.829 -4.181 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.734 -9.721 -5.259 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.715 -6.881 -7.043 1.00 0.00 H new ATOM 0 HH22 ARG A 5 16.888 -8.630 -6.863 1.00 0.00 H new ATOM 84 N HIS A 6 12.293 -3.520 0.369 1.00 0.00 N ATOM 85 CA HIS A 6 11.488 -3.515 1.619 1.00 0.00 C ATOM 86 C HIS A 6 10.617 -2.263 1.637 1.00 0.00 C ATOM 87 O HIS A 6 9.409 -2.336 1.540 1.00 0.00 O ATOM 88 CB HIS A 6 12.421 -3.503 2.833 1.00 0.00 C ATOM 89 CG HIS A 6 11.610 -3.585 4.098 1.00 0.00 C ATOM 90 ND1 HIS A 6 10.330 -3.183 4.402 1.00 0.00 N flip ATOM 91 CD2 HIS A 6 12.115 -4.145 5.260 1.00 0.00 C flip ATOM 92 CE1 HIS A 6 10.048 -3.488 5.730 1.00 0.00 C flip ATOM 93 NE2 HIS A 6 11.156 -4.066 6.200 1.00 0.00 N flip ATOM 0 H HIS A 6 13.287 -3.328 0.495 1.00 0.00 H new ATOM 0 HA HIS A 6 10.862 -4.406 1.658 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.114 -4.342 2.779 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.021 -2.593 2.833 1.00 0.00 H new ATOM 0 HD2 HIS A 6 13.100 -4.568 5.388 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.130 -3.298 6.266 1.00 0.00 H new ATOM 0 HE2 HIS A 6 11.262 -4.406 7.156 1.00 0.00 H new ATOM 101 N ASP A 7 11.223 -1.112 1.749 1.00 0.00 N ATOM 102 CA ASP A 7 10.431 0.149 1.764 1.00 0.00 C ATOM 103 C ASP A 7 9.515 0.186 0.539 1.00 0.00 C ATOM 104 O ASP A 7 8.364 0.566 0.625 1.00 0.00 O ATOM 105 CB ASP A 7 11.383 1.346 1.728 1.00 0.00 C ATOM 106 CG ASP A 7 12.404 1.152 0.605 1.00 0.00 C ATOM 107 OD1 ASP A 7 13.400 0.491 0.846 1.00 0.00 O ATOM 108 OD2 ASP A 7 12.172 1.667 -0.476 1.00 0.00 O ATOM 0 H ASP A 7 12.233 -0.991 1.831 1.00 0.00 H new ATOM 0 HA ASP A 7 9.827 0.193 2.671 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.821 2.266 1.568 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.894 1.447 2.685 1.00 0.00 H new ATOM 113 N SER A 8 10.016 -0.208 -0.601 1.00 0.00 N ATOM 114 CA SER A 8 9.171 -0.197 -1.828 1.00 0.00 C ATOM 115 C SER A 8 7.857 -0.927 -1.544 1.00 0.00 C ATOM 116 O SER A 8 6.795 -0.334 -1.534 1.00 0.00 O ATOM 117 CB SER A 8 9.912 -0.904 -2.963 1.00 0.00 C ATOM 118 OG SER A 8 9.371 -0.483 -4.209 1.00 0.00 O ATOM 0 H SER A 8 10.972 -0.536 -0.735 1.00 0.00 H new ATOM 0 HA SER A 8 8.961 0.833 -2.118 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.976 -0.672 -2.918 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.816 -1.985 -2.858 1.00 0.00 H new ATOM 0 HG SER A 8 9.844 -0.933 -4.940 1.00 0.00 H new ATOM 124 N GLY A 9 7.920 -2.209 -1.307 1.00 0.00 N ATOM 125 CA GLY A 9 6.674 -2.973 -1.019 1.00 0.00 C ATOM 126 C GLY A 9 6.122 -2.552 0.345 1.00 0.00 C ATOM 127 O GLY A 9 5.050 -2.959 0.744 1.00 0.00 O ATOM 0 H GLY A 9 8.779 -2.759 -1.300 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.933 -2.787 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.881 -4.043 -1.025 1.00 0.00 H new ATOM 131 N TYR A 10 6.850 -1.741 1.064 1.00 0.00 N ATOM 132 CA TYR A 10 6.379 -1.294 2.396 1.00 0.00 C ATOM 133 C TYR A 10 5.219 -0.315 2.233 1.00 0.00 C ATOM 134 O TYR A 10 4.115 -0.550 2.694 1.00 0.00 O ATOM 135 CB TYR A 10 7.523 -0.585 3.110 1.00 0.00 C ATOM 136 CG TYR A 10 7.279 -0.627 4.589 1.00 0.00 C ATOM 137 CD1 TYR A 10 7.011 -1.848 5.212 1.00 0.00 C ATOM 138 CD2 TYR A 10 7.327 0.553 5.335 1.00 0.00 C ATOM 139 CE1 TYR A 10 6.789 -1.892 6.594 1.00 0.00 C ATOM 140 CE2 TYR A 10 7.105 0.513 6.719 1.00 0.00 C ATOM 141 CZ TYR A 10 6.837 -0.711 7.349 1.00 0.00 C ATOM 142 OH TYR A 10 6.620 -0.753 8.712 1.00 0.00 O ATOM 0 H TYR A 10 7.756 -1.369 0.779 1.00 0.00 H new ATOM 0 HA TYR A 10 6.048 -2.158 2.972 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.471 -1.067 2.871 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.596 0.448 2.770 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.975 -2.756 4.629 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.535 1.494 4.847 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.581 -2.835 7.078 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.140 1.423 7.299 1.00 0.00 H new ATOM 0 HH TYR A 10 6.690 0.152 9.082 1.00 0.00 H new ATOM 152 N GLU A 11 5.458 0.784 1.578 1.00 0.00 N ATOM 153 CA GLU A 11 4.373 1.769 1.391 1.00 0.00 C ATOM 154 C GLU A 11 3.393 1.196 0.382 1.00 0.00 C ATOM 155 O GLU A 11 2.195 1.308 0.521 1.00 0.00 O ATOM 156 CB GLU A 11 4.947 3.085 0.867 1.00 0.00 C ATOM 157 CG GLU A 11 6.186 3.463 1.679 1.00 0.00 C ATOM 158 CD GLU A 11 6.695 4.832 1.224 1.00 0.00 C ATOM 159 OE1 GLU A 11 7.412 4.879 0.238 1.00 0.00 O ATOM 160 OE2 GLU A 11 6.357 5.811 1.868 1.00 0.00 O ATOM 0 H GLU A 11 6.356 1.038 1.167 1.00 0.00 H new ATOM 0 HA GLU A 11 3.873 1.966 2.339 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.207 2.986 -0.187 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.198 3.874 0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.944 3.488 2.742 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.964 2.711 1.547 1.00 0.00 H new ATOM 167 N VAL A 12 3.898 0.555 -0.628 1.00 0.00 N ATOM 168 CA VAL A 12 2.990 -0.049 -1.634 1.00 0.00 C ATOM 169 C VAL A 12 2.094 -1.034 -0.921 1.00 0.00 C ATOM 170 O VAL A 12 0.923 -1.160 -1.215 1.00 0.00 O ATOM 171 CB VAL A 12 3.817 -0.724 -2.699 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.979 -1.761 -3.457 1.00 0.00 C ATOM 173 CG2 VAL A 12 4.255 0.375 -3.635 1.00 0.00 C ATOM 0 H VAL A 12 4.895 0.423 -0.801 1.00 0.00 H new ATOM 0 HA VAL A 12 2.371 0.707 -2.118 1.00 0.00 H new ATOM 0 HB VAL A 12 4.667 -1.252 -2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.593 -2.237 -4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.617 -2.517 -2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.130 -1.267 -3.930 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.862 -0.049 -4.435 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.377 0.860 -4.063 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.842 1.110 -3.084 1.00 0.00 H new ATOM 183 N HIS A 13 2.628 -1.699 0.052 1.00 0.00 N ATOM 184 CA HIS A 13 1.788 -2.630 0.838 1.00 0.00 C ATOM 185 C HIS A 13 0.624 -1.802 1.351 1.00 0.00 C ATOM 186 O HIS A 13 -0.530 -2.085 1.100 1.00 0.00 O ATOM 187 CB HIS A 13 2.571 -3.166 2.032 1.00 0.00 C ATOM 188 CG HIS A 13 1.625 -3.882 2.957 1.00 0.00 C ATOM 189 ND1 HIS A 13 0.569 -3.432 3.710 1.00 0.00 N flip ATOM 190 CD2 HIS A 13 1.701 -5.246 3.188 1.00 0.00 C flip ATOM 191 CE1 HIS A 13 -0.004 -4.497 4.397 1.00 0.00 C flip ATOM 192 NE2 HIS A 13 0.715 -5.566 4.048 1.00 0.00 N flip ATOM 0 H HIS A 13 3.605 -1.640 0.338 1.00 0.00 H new ATOM 0 HA HIS A 13 1.465 -3.476 0.232 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.354 -3.845 1.695 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.064 -2.348 2.557 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.419 -5.928 2.757 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.849 -4.466 5.069 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.539 -6.510 4.391 1.00 0.00 H new ATOM 200 N HIS A 14 0.943 -0.750 2.053 1.00 0.00 N ATOM 201 CA HIS A 14 -0.122 0.150 2.576 1.00 0.00 C ATOM 202 C HIS A 14 -1.060 0.512 1.423 1.00 0.00 C ATOM 203 O HIS A 14 -2.230 0.762 1.617 1.00 0.00 O ATOM 204 CB HIS A 14 0.530 1.418 3.179 1.00 0.00 C ATOM 205 CG HIS A 14 0.402 2.606 2.251 1.00 0.00 C ATOM 206 ND1 HIS A 14 1.510 3.240 1.715 1.00 0.00 N ATOM 207 CD2 HIS A 14 -0.689 3.265 1.740 1.00 0.00 C ATOM 208 CE1 HIS A 14 1.070 4.225 0.915 1.00 0.00 C ATOM 209 NE2 HIS A 14 -0.265 4.289 0.897 1.00 0.00 N ATOM 0 H HIS A 14 1.897 -0.475 2.287 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.695 -0.345 3.360 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.060 1.650 4.135 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.584 1.225 3.381 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.719 3.026 1.959 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.716 4.885 0.355 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.847 4.946 0.378 1.00 0.00 H new ATOM 217 N GLN A 15 -0.548 0.542 0.223 1.00 0.00 N ATOM 218 CA GLN A 15 -1.405 0.882 -0.942 1.00 0.00 C ATOM 219 C GLN A 15 -2.452 -0.208 -1.118 1.00 0.00 C ATOM 220 O GLN A 15 -3.619 0.056 -1.312 1.00 0.00 O ATOM 221 CB GLN A 15 -0.540 0.956 -2.196 1.00 0.00 C ATOM 222 CG GLN A 15 -0.921 2.197 -2.991 1.00 0.00 C ATOM 223 CD GLN A 15 0.080 3.313 -2.696 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.727 3.305 -1.565 1.00 0.00 O flip ATOM 225 NE2 GLN A 15 0.276 4.199 -3.503 1.00 0.00 N flip ATOM 0 H GLN A 15 0.428 0.345 0.001 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.893 1.842 -0.777 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.515 0.993 -1.924 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.681 0.062 -2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.928 1.972 -4.057 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.929 2.517 -2.726 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.231 4.204 -4.388 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.948 4.938 -3.296 1.00 0.00 H new ATOM 234 N LYS A 16 -2.031 -1.435 -1.047 1.00 0.00 N ATOM 235 CA LYS A 16 -2.978 -2.571 -1.202 1.00 0.00 C ATOM 236 C LYS A 16 -3.996 -2.532 -0.062 1.00 0.00 C ATOM 237 O LYS A 16 -5.192 -2.525 -0.281 1.00 0.00 O ATOM 238 CB LYS A 16 -2.174 -3.888 -1.176 1.00 0.00 C ATOM 239 CG LYS A 16 -2.835 -4.955 -0.280 1.00 0.00 C ATOM 240 CD LYS A 16 -4.212 -5.331 -0.813 1.00 0.00 C ATOM 241 CE LYS A 16 -4.181 -5.426 -2.340 1.00 0.00 C ATOM 242 NZ LYS A 16 -5.481 -5.969 -2.830 1.00 0.00 N ATOM 0 H LYS A 16 -1.060 -1.704 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.515 -2.501 -2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.081 -4.275 -2.191 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.164 -3.689 -0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.203 -5.842 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.925 -4.576 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.526 -6.285 -0.389 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.946 -4.587 -0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.999 -4.442 -2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.362 -6.071 -2.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.461 -6.034 -3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.636 -6.915 -2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.254 -5.337 -2.538 1.00 0.00 H new ATOM 256 N LEU A 17 -3.531 -2.527 1.151 1.00 0.00 N ATOM 257 CA LEU A 17 -4.462 -2.516 2.304 1.00 0.00 C ATOM 258 C LEU A 17 -5.363 -1.280 2.236 1.00 0.00 C ATOM 259 O LEU A 17 -6.484 -1.290 2.708 1.00 0.00 O ATOM 260 CB LEU A 17 -3.638 -2.493 3.585 1.00 0.00 C ATOM 261 CG LEU A 17 -4.156 -3.560 4.548 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.681 -3.468 4.642 1.00 0.00 C ATOM 263 CD2 LEU A 17 -3.760 -4.944 4.029 1.00 0.00 C ATOM 0 H LEU A 17 -2.540 -2.530 1.394 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.094 -3.404 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.588 -2.674 3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.698 -1.509 4.050 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.723 -3.401 5.535 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.050 -4.230 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.964 -2.481 5.008 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.117 -3.628 3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.128 -5.708 4.714 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.195 -5.101 3.042 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.674 -5.010 3.961 1.00 0.00 H new ATOM 275 N VAL A 18 -4.888 -0.218 1.649 1.00 0.00 N ATOM 276 CA VAL A 18 -5.719 1.009 1.546 1.00 0.00 C ATOM 277 C VAL A 18 -6.729 0.822 0.414 1.00 0.00 C ATOM 278 O VAL A 18 -7.817 1.358 0.440 1.00 0.00 O ATOM 279 CB VAL A 18 -4.808 2.203 1.246 1.00 0.00 C ATOM 280 CG1 VAL A 18 -5.637 3.367 0.695 1.00 0.00 C ATOM 281 CG2 VAL A 18 -4.109 2.644 2.533 1.00 0.00 C ATOM 0 H VAL A 18 -3.958 -0.148 1.236 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.251 1.191 2.480 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.065 1.909 0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.982 4.212 0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.135 3.056 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.384 3.662 1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.460 3.494 2.322 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.856 2.933 3.272 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.512 1.820 2.924 1.00 0.00 H new ATOM 291 N PHE A 19 -6.372 0.051 -0.574 1.00 0.00 N ATOM 292 CA PHE A 19 -7.301 -0.190 -1.708 1.00 0.00 C ATOM 293 C PHE A 19 -8.444 -1.076 -1.228 1.00 0.00 C ATOM 294 O PHE A 19 -9.579 -0.927 -1.636 1.00 0.00 O ATOM 295 CB PHE A 19 -6.550 -0.900 -2.835 1.00 0.00 C ATOM 296 CG PHE A 19 -6.766 -0.156 -4.126 1.00 0.00 C ATOM 297 CD1 PHE A 19 -6.656 1.240 -4.152 1.00 0.00 C ATOM 298 CD2 PHE A 19 -7.078 -0.859 -5.294 1.00 0.00 C ATOM 299 CE1 PHE A 19 -6.857 1.934 -5.353 1.00 0.00 C ATOM 300 CE2 PHE A 19 -7.280 -0.166 -6.495 1.00 0.00 C ATOM 301 CZ PHE A 19 -7.169 1.231 -6.525 1.00 0.00 C ATOM 0 H PHE A 19 -5.472 -0.424 -0.644 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.694 0.758 -2.074 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.486 -0.948 -2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.902 -1.927 -2.931 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.417 1.781 -3.248 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.163 -1.935 -5.270 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -6.772 3.010 -5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -7.521 -0.708 -7.397 1.00 0.00 H new ATOM 0 HZ PHE A 19 -7.324 1.766 -7.451 1.00 0.00 H new ATOM 311 N PHE A 20 -8.150 -1.998 -0.358 1.00 0.00 N ATOM 312 CA PHE A 20 -9.211 -2.897 0.160 1.00 0.00 C ATOM 313 C PHE A 20 -10.082 -2.124 1.144 1.00 0.00 C ATOM 314 O PHE A 20 -11.272 -2.314 1.203 1.00 0.00 O ATOM 315 CB PHE A 20 -8.561 -4.093 0.866 1.00 0.00 C ATOM 316 CG PHE A 20 -9.600 -4.851 1.662 1.00 0.00 C ATOM 317 CD1 PHE A 20 -10.079 -4.329 2.872 1.00 0.00 C ATOM 318 CD2 PHE A 20 -10.080 -6.082 1.192 1.00 0.00 C ATOM 319 CE1 PHE A 20 -11.039 -5.035 3.608 1.00 0.00 C ATOM 320 CE2 PHE A 20 -11.038 -6.788 1.931 1.00 0.00 C ATOM 321 CZ PHE A 20 -11.518 -6.264 3.138 1.00 0.00 C ATOM 0 H PHE A 20 -7.217 -2.167 0.017 1.00 0.00 H new ATOM 0 HA PHE A 20 -9.828 -3.259 -0.663 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -8.101 -4.753 0.131 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -7.766 -3.748 1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -9.708 -3.383 3.236 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.711 -6.486 0.261 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.410 -4.631 4.538 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.407 -7.737 1.570 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.258 -6.808 3.706 1.00 0.00 H new ATOM 331 N ALA A 21 -9.509 -1.246 1.915 1.00 0.00 N ATOM 332 CA ALA A 21 -10.336 -0.473 2.877 1.00 0.00 C ATOM 333 C ALA A 21 -11.136 0.588 2.114 1.00 0.00 C ATOM 334 O ALA A 21 -12.157 1.056 2.569 1.00 0.00 O ATOM 335 CB ALA A 21 -9.423 0.209 3.893 1.00 0.00 C ATOM 0 H ALA A 21 -8.512 -1.031 1.921 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.021 -1.143 3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.027 0.777 4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.849 -0.546 4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.741 0.883 3.375 1.00 0.00 H new ATOM 341 N GLU A 22 -10.684 0.965 0.951 1.00 0.00 N ATOM 342 CA GLU A 22 -11.426 1.984 0.163 1.00 0.00 C ATOM 343 C GLU A 22 -12.623 1.311 -0.497 1.00 0.00 C ATOM 344 O GLU A 22 -13.735 1.787 -0.422 1.00 0.00 O ATOM 345 CB GLU A 22 -10.509 2.575 -0.909 1.00 0.00 C ATOM 346 CG GLU A 22 -9.498 3.505 -0.256 1.00 0.00 C ATOM 347 CD GLU A 22 -9.623 4.906 -0.858 1.00 0.00 C ATOM 348 OE1 GLU A 22 -10.725 5.273 -1.232 1.00 0.00 O ATOM 349 OE2 GLU A 22 -8.615 5.588 -0.935 1.00 0.00 O ATOM 0 H GLU A 22 -9.833 0.611 0.513 1.00 0.00 H new ATOM 0 HA GLU A 22 -11.765 2.787 0.818 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.993 1.776 -1.442 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.098 3.121 -1.646 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.668 3.544 0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.488 3.123 -0.406 1.00 0.00 H new ATOM 356 N ASP A 23 -12.409 0.191 -1.124 1.00 0.00 N ATOM 357 CA ASP A 23 -13.543 -0.527 -1.761 1.00 0.00 C ATOM 358 C ASP A 23 -14.339 -1.211 -0.659 1.00 0.00 C ATOM 359 O ASP A 23 -15.508 -0.953 -0.456 1.00 0.00 O ATOM 360 CB ASP A 23 -13.005 -1.588 -2.715 1.00 0.00 C ATOM 361 CG ASP A 23 -13.406 -1.243 -4.150 1.00 0.00 C ATOM 362 OD1 ASP A 23 -12.983 -0.204 -4.629 1.00 0.00 O ATOM 363 OD2 ASP A 23 -14.131 -2.024 -4.745 1.00 0.00 O ATOM 0 H ASP A 23 -11.498 -0.258 -1.223 1.00 0.00 H new ATOM 0 HA ASP A 23 -14.169 0.171 -2.317 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.920 -1.646 -2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.398 -2.568 -2.443 1.00 0.00 H new ATOM 368 N VAL A 24 -13.692 -2.086 0.054 1.00 0.00 N ATOM 369 CA VAL A 24 -14.368 -2.815 1.158 1.00 0.00 C ATOM 370 C VAL A 24 -14.863 -1.837 2.219 1.00 0.00 C ATOM 371 O VAL A 24 -15.991 -1.904 2.661 1.00 0.00 O ATOM 372 CB VAL A 24 -13.378 -3.786 1.796 1.00 0.00 C ATOM 373 CG1 VAL A 24 -14.114 -4.740 2.728 1.00 0.00 C ATOM 374 CG2 VAL A 24 -12.679 -4.581 0.693 1.00 0.00 C ATOM 0 H VAL A 24 -12.711 -2.330 -0.083 1.00 0.00 H new ATOM 0 HA VAL A 24 -15.222 -3.358 0.752 1.00 0.00 H new ATOM 0 HB VAL A 24 -12.640 -3.228 2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.401 -5.430 3.180 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.614 -4.170 3.511 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.855 -5.304 2.161 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -11.970 -5.277 1.140 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.421 -5.137 0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -12.148 -3.896 0.032 1.00 0.00 H new ATOM 384 N GLY A 25 -14.024 -0.939 2.634 1.00 0.00 N ATOM 385 CA GLY A 25 -14.438 0.041 3.675 1.00 0.00 C ATOM 386 C GLY A 25 -15.549 0.922 3.116 1.00 0.00 C ATOM 387 O GLY A 25 -16.574 1.113 3.740 1.00 0.00 O ATOM 0 H GLY A 25 -13.066 -0.838 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.785 -0.481 4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.587 0.653 3.975 1.00 0.00 H new ATOM 391 N SER A 26 -15.364 1.456 1.940 1.00 0.00 N ATOM 392 CA SER A 26 -16.432 2.313 1.354 1.00 0.00 C ATOM 393 C SER A 26 -17.656 1.444 1.058 1.00 0.00 C ATOM 394 O SER A 26 -18.750 1.935 0.860 1.00 0.00 O ATOM 395 CB SER A 26 -15.937 2.958 0.059 1.00 0.00 C ATOM 396 OG SER A 26 -16.899 3.903 -0.392 1.00 0.00 O ATOM 0 H SER A 26 -14.530 1.338 1.365 1.00 0.00 H new ATOM 0 HA SER A 26 -16.695 3.101 2.060 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.979 3.449 0.227 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.775 2.195 -0.702 1.00 0.00 H new ATOM 0 HG SER A 26 -16.584 4.320 -1.221 1.00 0.00 H new ATOM 402 N ASN A 27 -17.474 0.151 1.029 1.00 0.00 N ATOM 403 CA ASN A 27 -18.615 -0.765 0.751 1.00 0.00 C ATOM 404 C ASN A 27 -19.001 -1.500 2.042 1.00 0.00 C ATOM 405 O ASN A 27 -19.920 -2.294 2.065 1.00 0.00 O ATOM 406 CB ASN A 27 -18.192 -1.785 -0.314 1.00 0.00 C ATOM 407 CG ASN A 27 -19.145 -2.966 -0.320 1.00 0.00 C ATOM 408 OD1 ASN A 27 -20.340 -2.810 -0.169 1.00 0.00 O ATOM 409 ND2 ASN A 27 -18.656 -4.156 -0.493 1.00 0.00 N ATOM 0 H ASN A 27 -16.579 -0.311 1.187 1.00 0.00 H new ATOM 0 HA ASN A 27 -19.470 -0.193 0.390 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -18.182 -1.312 -1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -17.177 -2.129 -0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -19.276 -4.966 -0.503 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -17.652 -4.281 -0.619 1.00 0.00 H new ATOM 416 N LYS A 28 -18.303 -1.241 3.114 1.00 0.00 N ATOM 417 CA LYS A 28 -18.623 -1.925 4.398 1.00 0.00 C ATOM 418 C LYS A 28 -19.811 -1.229 5.065 1.00 0.00 C ATOM 419 O LYS A 28 -19.806 -0.010 5.118 1.00 0.00 O ATOM 420 CB LYS A 28 -17.407 -1.860 5.325 1.00 0.00 C ATOM 421 CG LYS A 28 -16.527 -3.093 5.103 1.00 0.00 C ATOM 422 CD LYS A 28 -16.072 -3.643 6.456 1.00 0.00 C ATOM 423 CE LYS A 28 -15.122 -4.821 6.236 1.00 0.00 C ATOM 424 NZ LYS A 28 -14.060 -4.804 7.282 1.00 0.00 N ATOM 425 OXT LYS A 28 -20.706 -1.927 5.513 1.00 0.00 O ATOM 0 H LYS A 28 -17.524 -0.584 3.156 1.00 0.00 H new ATOM 0 HA LYS A 28 -18.877 -2.967 4.202 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -16.836 -0.953 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -17.731 -1.814 6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -17.082 -3.855 4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.661 -2.831 4.495 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.572 -2.862 7.028 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.936 -3.963 7.039 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.674 -5.760 6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.672 -4.760 5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.413 -5.605 7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.527 -3.913 7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.498 -4.882 8.222 1.00 0.00 H new