USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 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 22 ASN : amide:sc= -0.685 K(o=-2,f=-3.1!) USER MOD Set 1.2: A 23 HIS :FLIP no HD1:sc= -1.33 F(o=-2.9,f=-2) USER MOD Single : A 1 GLY N :NH3+ -168:sc= -0.0463 (180deg=-0.208) USER MOD Single : A 4 SER OG : rot 80:sc= -0.335! USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.0316 (180deg=-0.403) USER MOD Single : A 8 HIS : no HD1:sc= -0.556 K(o=-0.56,f=-1.1) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -3.02! C(o=-4.1!,f=-3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-2.3!) USER MOD Single : A 18 HIS : no HE2:sc= -1.72 K(o=-1.7,f=-3.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 65.157 10.487 1.739 1.00 0.00 N ATOM 2 CA GLY A 1 65.589 11.514 2.668 1.00 0.00 C ATOM 3 C GLY A 1 65.415 12.908 2.095 1.00 0.00 C ATOM 4 O GLY A 1 65.289 13.882 2.835 1.00 0.00 O ATOM 0 H1 GLY A 1 65.099 9.574 2.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 64.221 10.734 1.358 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.840 10.415 0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 1 65.019 11.429 3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 1 66.637 11.355 2.923 1.00 0.00 H new ATOM 10 N TRP A 2 65.410 13.000 0.770 1.00 0.00 N ATOM 11 CA TRP A 2 65.250 14.288 0.105 1.00 0.00 C ATOM 12 C TRP A 2 63.823 14.801 0.270 1.00 0.00 C ATOM 13 O TRP A 2 63.575 16.006 0.209 1.00 0.00 O ATOM 14 CB TRP A 2 65.579 14.153 -1.382 1.00 0.00 C ATOM 15 CG TRP A 2 66.997 13.705 -1.540 1.00 0.00 C ATOM 16 CD1 TRP A 2 67.433 12.436 -1.365 1.00 0.00 C ATOM 17 CD2 TRP A 2 68.166 14.497 -1.899 1.00 0.00 C ATOM 18 NE1 TRP A 2 68.799 12.394 -1.592 1.00 0.00 N ATOM 19 CE2 TRP A 2 69.300 13.635 -1.925 1.00 0.00 C ATOM 20 CE3 TRP A 2 68.357 15.868 -2.204 1.00 0.00 C ATOM 21 CZ2 TRP A 2 70.582 14.118 -2.243 1.00 0.00 C ATOM 22 CZ3 TRP A 2 69.645 16.359 -2.524 1.00 0.00 C ATOM 23 CH2 TRP A 2 70.755 15.484 -2.543 1.00 0.00 C ATOM 0 H TRP A 2 65.514 12.205 0.139 1.00 0.00 H new ATOM 0 HA TRP A 2 65.935 15.001 0.563 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.905 13.436 -1.851 1.00 0.00 H new ATOM 0 HB3 TRP A 2 65.430 15.108 -1.887 1.00 0.00 H new ATOM 0 HD1 TRP A 2 66.816 11.593 -1.092 1.00 0.00 H new ATOM 0 HE1 TRP A 2 69.365 11.548 -1.521 1.00 0.00 H new ATOM 0 HE3 TRP A 2 67.514 16.543 -2.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 71.428 13.447 -2.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 69.780 17.405 -2.754 1.00 0.00 H new ATOM 0 HH2 TRP A 2 71.736 15.863 -2.788 1.00 0.00 H new ATOM 34 N GLY A 3 62.888 13.879 0.480 1.00 0.00 N ATOM 35 CA GLY A 3 61.495 14.247 0.653 1.00 0.00 C ATOM 36 C GLY A 3 60.876 14.751 -0.635 1.00 0.00 C ATOM 37 O GLY A 3 59.727 15.194 -0.651 1.00 0.00 O ATOM 0 H GLY A 3 63.073 12.877 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.934 13.384 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.416 15.018 1.419 1.00 0.00 H new ATOM 41 N SER A 4 61.641 14.685 -1.719 1.00 0.00 N ATOM 42 CA SER A 4 61.152 15.143 -3.016 1.00 0.00 C ATOM 43 C SER A 4 60.616 16.568 -2.914 1.00 0.00 C ATOM 44 O SER A 4 60.685 17.192 -1.855 1.00 0.00 O ATOM 45 CB SER A 4 60.046 14.214 -3.514 1.00 0.00 C ATOM 46 OG SER A 4 59.484 14.749 -4.706 1.00 0.00 O ATOM 0 H SER A 4 62.594 14.322 -1.727 1.00 0.00 H new ATOM 0 HA SER A 4 61.982 15.129 -3.722 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.449 13.219 -3.703 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.275 14.106 -2.751 1.00 0.00 H new ATOM 0 HG SER A 4 60.066 14.537 -5.466 1.00 0.00 H new ATOM 52 N ILE A 5 60.085 17.075 -4.022 1.00 0.00 N ATOM 53 CA ILE A 5 59.541 18.430 -4.048 1.00 0.00 C ATOM 54 C ILE A 5 58.205 18.483 -3.306 1.00 0.00 C ATOM 55 O ILE A 5 57.960 19.391 -2.512 1.00 0.00 O ATOM 56 CB ILE A 5 59.329 18.910 -5.501 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.552 18.520 -6.344 1.00 0.00 C ATOM 58 CG2 ILE A 5 59.148 20.435 -5.527 1.00 0.00 C ATOM 59 CD1 ILE A 5 60.392 19.048 -7.774 1.00 0.00 C ATOM 0 H ILE A 5 60.019 16.573 -4.908 1.00 0.00 H new ATOM 0 HA ILE A 5 60.259 19.085 -3.556 1.00 0.00 H new ATOM 0 HB ILE A 5 58.435 18.441 -5.912 1.00 0.00 H new ATOM 0 HG12 ILE A 5 61.458 18.928 -5.896 1.00 0.00 H new ATOM 0 HG13 ILE A 5 60.664 17.436 -6.358 1.00 0.00 H new ATOM 0 HG21 ILE A 5 58.999 20.766 -6.555 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.279 20.709 -4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 5 60.037 20.914 -5.117 1.00 0.00 H new ATOM 0 HD11 ILE A 5 61.264 18.767 -8.365 1.00 0.00 H new ATOM 0 HD12 ILE A 5 59.496 18.619 -8.222 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.303 20.134 -7.753 1.00 0.00 H new ATOM 71 N PHE A 6 57.348 17.499 -3.570 1.00 0.00 N ATOM 72 CA PHE A 6 56.039 17.432 -2.923 1.00 0.00 C ATOM 73 C PHE A 6 55.484 16.011 -3.001 1.00 0.00 C ATOM 74 O PHE A 6 54.520 15.673 -2.314 1.00 0.00 O ATOM 75 CB PHE A 6 55.061 18.403 -3.600 1.00 0.00 C ATOM 76 CG PHE A 6 55.415 19.831 -3.233 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.264 20.270 -1.899 1.00 0.00 C ATOM 78 CD2 PHE A 6 55.894 20.726 -4.218 1.00 0.00 C ATOM 79 CE1 PHE A 6 55.589 21.599 -1.551 1.00 0.00 C ATOM 80 CE2 PHE A 6 56.219 22.054 -3.869 1.00 0.00 C ATOM 81 CZ PHE A 6 56.067 22.490 -2.535 1.00 0.00 C ATOM 0 H PHE A 6 57.535 16.740 -4.225 1.00 0.00 H new ATOM 0 HA PHE A 6 56.156 17.714 -1.877 1.00 0.00 H new ATOM 0 HB2 PHE A 6 55.099 18.276 -4.682 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.040 18.181 -3.289 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.900 19.588 -1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 6 56.011 20.392 -5.239 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.472 21.934 -0.531 1.00 0.00 H new ATOM 0 HE2 PHE A 6 56.584 22.737 -4.622 1.00 0.00 H new ATOM 0 HZ PHE A 6 56.317 23.506 -2.267 1.00 0.00 H new ATOM 91 N LYS A 7 56.099 15.185 -3.842 1.00 0.00 N ATOM 92 CA LYS A 7 55.656 13.804 -4.001 1.00 0.00 C ATOM 93 C LYS A 7 55.524 13.125 -2.642 1.00 0.00 C ATOM 94 O LYS A 7 54.436 12.702 -2.252 1.00 0.00 O ATOM 95 CB LYS A 7 56.653 13.032 -4.867 1.00 0.00 C ATOM 96 CG LYS A 7 56.813 13.738 -6.214 1.00 0.00 C ATOM 97 CD LYS A 7 57.837 12.987 -7.068 1.00 0.00 C ATOM 98 CE LYS A 7 57.944 13.653 -8.441 1.00 0.00 C ATOM 99 NZ LYS A 7 58.465 15.040 -8.280 1.00 0.00 N ATOM 0 H LYS A 7 56.899 15.445 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 7 54.681 13.808 -4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.617 12.968 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.304 12.011 -5.019 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.854 13.780 -6.731 1.00 0.00 H new ATOM 0 HG3 LYS A 7 57.137 14.767 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 7 58.809 12.989 -6.575 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.538 11.945 -7.180 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.607 13.077 -9.086 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.967 13.674 -8.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 58.824 15.384 -9.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 57.699 15.663 -7.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 59.236 15.042 -7.582 1.00 0.00 H new ATOM 113 N HIS A 8 56.638 13.028 -1.922 1.00 0.00 N ATOM 114 CA HIS A 8 56.639 12.401 -0.603 1.00 0.00 C ATOM 115 C HIS A 8 56.072 13.357 0.443 1.00 0.00 C ATOM 116 O HIS A 8 56.763 13.735 1.390 1.00 0.00 O ATOM 117 CB HIS A 8 58.064 12.004 -0.216 1.00 0.00 C ATOM 118 CG HIS A 8 58.035 11.215 1.064 1.00 0.00 C ATOM 119 ND1 HIS A 8 56.869 10.652 1.558 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.020 10.887 1.963 1.00 0.00 C ATOM 121 CE1 HIS A 8 57.178 10.019 2.704 1.00 0.00 C ATOM 122 NE2 HIS A 8 58.477 10.132 2.997 1.00 0.00 N ATOM 0 H HIS A 8 57.548 13.374 -2.227 1.00 0.00 H new ATOM 0 HA HIS A 8 56.012 11.510 -0.642 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.516 11.411 -1.011 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.680 12.895 -0.093 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.058 11.172 1.880 1.00 0.00 H new ATOM 0 HE1 HIS A 8 56.464 9.485 3.313 1.00 0.00 H new ATOM 0 HE2 HIS A 8 58.965 9.747 3.806 1.00 0.00 H new ATOM 130 N GLY A 9 54.813 13.742 0.266 1.00 0.00 N ATOM 131 CA GLY A 9 54.167 14.650 1.197 1.00 0.00 C ATOM 132 C GLY A 9 52.701 14.853 0.865 1.00 0.00 C ATOM 133 O GLY A 9 51.941 15.389 1.671 1.00 0.00 O ATOM 0 H GLY A 9 54.225 13.440 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.259 14.257 2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.679 15.612 1.180 1.00 0.00 H new ATOM 137 N ARG A 10 52.304 14.418 -0.331 1.00 0.00 N ATOM 138 CA ARG A 10 50.914 14.548 -0.782 1.00 0.00 C ATOM 139 C ARG A 10 50.467 13.269 -1.473 1.00 0.00 C ATOM 140 O ARG A 10 49.440 13.241 -2.152 1.00 0.00 O ATOM 141 CB ARG A 10 50.784 15.726 -1.749 1.00 0.00 C ATOM 142 CG ARG A 10 51.160 17.023 -1.028 1.00 0.00 C ATOM 143 CD ARG A 10 51.023 18.201 -1.993 1.00 0.00 C ATOM 144 NE ARG A 10 49.615 18.288 -2.475 1.00 0.00 N ATOM 145 CZ ARG A 10 48.664 18.634 -1.652 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.952 19.275 -0.553 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.423 18.338 -1.930 1.00 0.00 N ATOM 0 H ARG A 10 52.924 13.972 -1.007 1.00 0.00 H new ATOM 0 HA ARG A 10 50.280 14.726 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.433 15.576 -2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.763 15.790 -2.126 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.514 17.171 -0.163 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.183 16.961 -0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.306 19.128 -1.494 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.700 18.074 -2.837 1.00 0.00 H new ATOM 0 HE ARG A 10 49.395 18.077 -3.448 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.922 19.506 -0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.208 19.545 0.090 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.198 17.837 -2.790 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.678 18.608 -1.288 1.00 0.00 H new ATOM 161 N HIS A 11 51.244 12.206 -1.287 1.00 0.00 N ATOM 162 CA HIS A 11 50.921 10.915 -1.885 1.00 0.00 C ATOM 163 C HIS A 11 51.567 9.803 -1.116 1.00 0.00 C ATOM 164 O HIS A 11 52.651 9.966 -0.560 1.00 0.00 O ATOM 165 CB HIS A 11 51.351 10.872 -3.353 1.00 0.00 C ATOM 166 CG HIS A 11 50.498 11.816 -4.155 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.671 13.131 -4.511 1.00 0.00 N flip ATOM 168 CD2 HIS A 11 49.285 11.432 -4.702 1.00 0.00 C flip ATOM 169 CE1 HIS A 11 49.582 13.557 -5.266 1.00 0.00 C flip ATOM 170 NE2 HIS A 11 48.777 12.495 -5.352 1.00 0.00 N flip ATOM 0 H HIS A 11 52.098 12.213 -0.729 1.00 0.00 H new ATOM 0 HA HIS A 11 49.840 10.782 -1.843 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.401 11.149 -3.443 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.254 9.858 -3.742 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.829 10.456 -4.621 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.422 14.537 -5.691 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.886 12.490 -5.849 1.00 0.00 H new ATOM 178 N ALA A 12 50.833 8.689 -1.082 1.00 0.00 N ATOM 179 CA ALA A 12 51.205 7.470 -0.368 1.00 0.00 C ATOM 180 C ALA A 12 51.090 7.691 1.110 1.00 0.00 C ATOM 181 O ALA A 12 50.574 6.856 1.846 1.00 0.00 O ATOM 182 CB ALA A 12 52.555 7.170 -0.600 1.00 0.00 C ATOM 0 H ALA A 12 49.938 8.610 -1.565 1.00 0.00 H new ATOM 0 HA ALA A 12 50.548 6.671 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.823 6.260 -0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.717 7.023 -1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.176 7.994 -0.249 1.00 0.00 H new ATOM 188 N ALA A 13 51.352 8.958 1.497 1.00 0.00 N ATOM 189 CA ALA A 13 50.956 9.324 2.803 1.00 0.00 C ATOM 190 C ALA A 13 49.462 9.104 2.567 1.00 0.00 C ATOM 191 O ALA A 13 48.595 9.265 3.426 1.00 0.00 O ATOM 192 CB ALA A 13 51.283 10.778 3.116 1.00 0.00 C ATOM 0 H ALA A 13 51.809 9.679 0.938 1.00 0.00 H new ATOM 0 HA ALA A 13 51.417 8.796 3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.960 11.013 4.130 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.358 10.935 3.032 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.765 11.427 2.411 1.00 0.00 H new ATOM 198 N LYS A 14 49.263 8.635 1.272 1.00 0.00 N ATOM 199 CA LYS A 14 47.961 8.259 0.728 1.00 0.00 C ATOM 200 C LYS A 14 47.901 6.780 0.383 1.00 0.00 C ATOM 201 O LYS A 14 48.798 6.027 0.694 1.00 0.00 O ATOM 202 CB LYS A 14 47.830 8.998 -0.585 1.00 0.00 C ATOM 203 CG LYS A 14 46.371 9.027 -1.126 1.00 0.00 C ATOM 204 CD LYS A 14 46.074 10.379 -1.792 1.00 0.00 C ATOM 205 CE LYS A 14 44.675 10.347 -2.410 1.00 0.00 C ATOM 206 NZ LYS A 14 44.373 11.670 -3.025 1.00 0.00 N ATOM 0 H LYS A 14 50.026 8.520 0.605 1.00 0.00 H new ATOM 0 HA LYS A 14 47.186 8.489 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.184 10.021 -0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.477 8.528 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.227 8.221 -1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.670 8.855 -0.309 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.140 11.181 -1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.818 10.589 -2.560 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.617 9.562 -3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.934 10.111 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.422 11.648 -3.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.412 12.409 -2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.074 11.877 -3.765 1.00 0.00 H new ATOM 220 N HIS A 15 46.824 6.411 -0.318 1.00 0.00 N ATOM 221 CA HIS A 15 46.597 5.040 -0.785 1.00 0.00 C ATOM 222 C HIS A 15 47.126 4.012 0.197 1.00 0.00 C ATOM 223 O HIS A 15 47.323 2.853 -0.159 1.00 0.00 O ATOM 224 CB HIS A 15 47.270 4.839 -2.143 1.00 0.00 C ATOM 225 CG HIS A 15 46.889 3.494 -2.699 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.724 2.843 -2.323 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.508 2.665 -3.601 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.679 1.675 -2.990 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.742 1.517 -3.782 1.00 0.00 N ATOM 0 H HIS A 15 46.081 7.059 -0.579 1.00 0.00 H new ATOM 0 HA HIS A 15 45.520 4.896 -0.874 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.966 5.628 -2.831 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.353 4.907 -2.038 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.446 2.872 -4.095 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.881 0.954 -2.896 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.949 0.724 -4.390 1.00 0.00 H new ATOM 237 N ILE A 16 47.342 4.452 1.428 1.00 0.00 N ATOM 238 CA ILE A 16 47.840 3.603 2.474 1.00 0.00 C ATOM 239 C ILE A 16 48.088 4.409 3.696 1.00 0.00 C ATOM 240 O ILE A 16 47.695 4.050 4.805 1.00 0.00 O ATOM 241 CB ILE A 16 49.102 2.796 2.048 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.774 2.157 3.296 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.114 3.722 1.318 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.603 0.922 2.903 1.00 0.00 C ATOM 0 H ILE A 16 47.173 5.415 1.720 1.00 0.00 H new ATOM 0 HA ILE A 16 47.076 2.857 2.691 1.00 0.00 H new ATOM 0 HB ILE A 16 48.794 2.004 1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.416 2.891 3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.010 1.872 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.991 3.144 1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.645 4.144 0.429 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.417 4.528 1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.063 0.494 3.794 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.953 0.181 2.438 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.381 1.215 2.199 1.00 0.00 H new ATOM 256 N GLY A 17 48.635 5.536 3.458 1.00 0.00 N ATOM 257 CA GLY A 17 48.830 6.481 4.511 1.00 0.00 C ATOM 258 C GLY A 17 47.482 7.110 4.742 1.00 0.00 C ATOM 259 O GLY A 17 47.241 7.765 5.756 1.00 0.00 O ATOM 0 H GLY A 17 48.962 5.839 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.195 5.992 5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.571 7.231 4.233 1.00 0.00 H new ATOM 263 N HIS A 18 46.569 6.859 3.772 1.00 0.00 N ATOM 264 CA HIS A 18 45.197 7.365 3.869 1.00 0.00 C ATOM 265 C HIS A 18 44.302 6.297 4.507 1.00 0.00 C ATOM 266 O HIS A 18 43.496 6.610 5.380 1.00 0.00 O ATOM 267 CB HIS A 18 44.655 7.746 2.464 1.00 0.00 C ATOM 268 CG HIS A 18 44.804 9.230 2.221 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.785 9.986 2.842 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.100 10.105 1.429 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.648 11.256 2.419 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.637 11.384 1.557 1.00 0.00 N ATOM 0 H HIS A 18 46.763 6.317 2.930 1.00 0.00 H new ATOM 0 HA HIS A 18 45.193 8.260 4.491 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.195 7.190 1.697 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.606 7.462 2.384 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.484 9.642 3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.260 9.842 0.804 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.279 12.072 2.738 1.00 0.00 H new ATOM 280 N ALA A 19 44.450 5.036 4.069 1.00 0.00 N ATOM 281 CA ALA A 19 43.636 3.940 4.617 1.00 0.00 C ATOM 282 C ALA A 19 43.746 2.702 3.727 1.00 0.00 C ATOM 283 O ALA A 19 42.962 1.764 3.864 1.00 0.00 O ATOM 284 CB ALA A 19 42.162 4.369 4.729 1.00 0.00 C ATOM 0 H ALA A 19 45.115 4.753 3.349 1.00 0.00 H new ATOM 0 HA ALA A 19 44.011 3.699 5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.574 3.547 5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.084 5.233 5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.783 4.632 3.741 1.00 0.00 H new ATOM 290 N ALA A 20 44.702 2.711 2.806 1.00 0.00 N ATOM 291 CA ALA A 20 44.872 1.586 1.895 1.00 0.00 C ATOM 292 C ALA A 20 43.576 1.361 1.132 1.00 0.00 C ATOM 293 O ALA A 20 43.403 0.357 0.441 1.00 0.00 O ATOM 294 CB ALA A 20 45.251 0.333 2.674 1.00 0.00 C ATOM 0 H ALA A 20 45.364 3.475 2.671 1.00 0.00 H new ATOM 0 HA ALA A 20 45.673 1.807 1.189 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.375 -0.501 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.186 0.505 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.463 0.097 3.389 1.00 0.00 H new ATOM 300 N VAL A 21 42.666 2.321 1.278 1.00 0.00 N ATOM 301 CA VAL A 21 41.363 2.273 0.624 1.00 0.00 C ATOM 302 C VAL A 21 40.908 3.693 0.309 1.00 0.00 C ATOM 303 O VAL A 21 39.916 3.890 -0.389 1.00 0.00 O ATOM 304 CB VAL A 21 40.315 1.611 1.546 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.944 1.574 0.846 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.771 0.183 1.886 1.00 0.00 C ATOM 0 H VAL A 21 42.811 3.152 1.852 1.00 0.00 H new ATOM 0 HA VAL A 21 41.454 1.688 -0.291 1.00 0.00 H new ATOM 0 HB VAL A 21 40.221 2.191 2.464 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.212 1.106 1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.626 2.591 0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.022 1.000 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.035 -0.289 2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.868 -0.396 0.968 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.734 0.220 2.395 1.00 0.00 H new ATOM 316 N ASN A 22 41.662 4.667 0.850 1.00 0.00 N ATOM 317 CA ASN A 22 41.395 6.109 0.678 1.00 0.00 C ATOM 318 C ASN A 22 40.695 6.661 1.915 1.00 0.00 C ATOM 319 O ASN A 22 40.924 7.801 2.319 1.00 0.00 O ATOM 320 CB ASN A 22 40.533 6.403 -0.563 1.00 0.00 C ATOM 321 CG ASN A 22 40.642 7.886 -0.934 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.876 8.721 -0.084 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.483 8.248 -2.179 1.00 0.00 N ATOM 0 H ASN A 22 42.482 4.475 1.425 1.00 0.00 H new ATOM 0 HA ASN A 22 42.360 6.597 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.861 5.785 -1.399 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.493 6.144 -0.364 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.555 9.232 -2.437 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.286 7.547 -2.893 1.00 0.00 H new ATOM 330 N HIS A 23 39.838 5.836 2.504 1.00 0.00 N ATOM 331 CA HIS A 23 39.087 6.225 3.697 1.00 0.00 C ATOM 332 C HIS A 23 38.758 5.001 4.540 1.00 0.00 C ATOM 333 O HIS A 23 38.080 4.084 4.080 1.00 0.00 O ATOM 334 CB HIS A 23 37.790 6.928 3.291 1.00 0.00 C ATOM 335 CG HIS A 23 38.116 8.213 2.581 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.727 9.367 3.007 1.00 0.00 N flip ATOM 337 CD2 HIS A 23 37.803 8.421 1.247 1.00 0.00 C flip ATOM 338 CE1 HIS A 23 38.793 10.276 1.956 1.00 0.00 C flip ATOM 339 NE2 HIS A 23 38.223 9.657 0.920 1.00 0.00 N flip ATOM 0 H HIS A 23 39.644 4.890 2.176 1.00 0.00 H new ATOM 0 HA HIS A 23 39.701 6.907 4.286 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.201 6.281 2.641 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.183 7.132 4.173 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.312 7.719 0.590 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.215 11.270 1.974 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.118 10.070 -0.007 1.00 0.00 H new ATOM 347 N TYR A 24 39.238 5.000 5.779 1.00 0.00 N ATOM 348 CA TYR A 24 38.981 3.887 6.684 1.00 0.00 C ATOM 349 C TYR A 24 37.509 3.869 7.080 1.00 0.00 C ATOM 350 O TYR A 24 37.087 3.071 7.917 1.00 0.00 O ATOM 351 CB TYR A 24 39.852 4.016 7.936 1.00 0.00 C ATOM 352 CG TYR A 24 39.477 5.272 8.689 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.434 5.238 9.641 1.00 0.00 C ATOM 354 CD2 TYR A 24 40.165 6.479 8.439 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.081 6.412 10.343 1.00 0.00 C ATOM 356 CE2 TYR A 24 39.812 7.653 9.142 1.00 0.00 C ATOM 357 CZ TYR A 24 38.770 7.618 10.094 1.00 0.00 C ATOM 358 OH TYR A 24 38.350 8.787 10.697 1.00 0.00 O ATOM 0 H TYR A 24 39.802 5.751 6.177 1.00 0.00 H new ATOM 0 HA TYR A 24 39.226 2.955 6.175 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.719 3.143 8.575 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.905 4.048 7.657 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.907 4.315 9.832 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.962 6.505 7.710 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.283 6.386 11.071 1.00 0.00 H new ATOM 0 HE2 TYR A 24 40.339 8.576 8.951 1.00 0.00 H new ATOM 0 HH TYR A 24 38.933 9.525 10.421 1.00 0.00 H new ATOM 368 N LEU A 25 36.734 4.763 6.472 1.00 0.00 N ATOM 369 CA LEU A 25 35.307 4.853 6.765 1.00 0.00 C ATOM 370 C LEU A 25 35.081 4.987 8.267 1.00 0.00 C ATOM 371 O LEU A 25 35.706 5.817 8.927 1.00 0.00 O ATOM 372 CB LEU A 25 34.569 3.608 6.244 1.00 0.00 C ATOM 373 CG LEU A 25 34.761 3.452 4.699 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.781 2.342 4.392 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.425 3.090 4.028 1.00 0.00 C ATOM 0 H LEU A 25 37.068 5.432 5.778 1.00 0.00 H new ATOM 0 HA LEU A 25 34.913 5.736 6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.943 2.719 6.753 1.00 0.00 H new ATOM 0 HB3 LEU A 25 33.507 3.686 6.477 1.00 0.00 H new ATOM 0 HG LEU A 25 35.125 4.403 4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.902 2.247 3.313 1.00 0.00 H new ATOM 0 HD12 LEU A 25 36.740 2.594 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.424 1.397 4.801 1.00 0.00 H new ATOM 0 HD21 LEU A 25 33.574 2.985 2.953 1.00 0.00 H new ATOM 0 HD22 LEU A 25 33.056 2.150 4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 25 32.697 3.879 4.218 1.00 0.00 H new TER 387 LEU A 25