USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0824 USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= -0.92 (180deg=-1.3) USER MOD Single : A 8 HIS : no HD1:sc= -1.79! C(o=-1.8!,f=-3.2!) USER MOD Single : A 11 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.65) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.15 X(o=-1.2,f=-0.93) USER MOD Single : A 18 HIS : no HE2:sc= -1.37 K(o=-1.4,f=-3) USER MOD Single : A 22 ASN : amide:sc= -3.19! C(o=-3.2!,f=-3.3!) USER MOD Single : A 23 HIS : no HD1:sc= -2.37! C(o=-2.4!,f=-2.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 65.405 23.929 -0.070 1.00 0.00 N ATOM 2 CA GLY A 1 65.493 24.161 -1.500 1.00 0.00 C ATOM 3 C GLY A 1 64.221 23.758 -2.219 1.00 0.00 C ATOM 4 O GLY A 1 63.135 24.242 -1.897 1.00 0.00 O ATOM 0 H1 GLY A 1 66.295 24.218 0.384 1.00 0.00 H new ATOM 0 H2 GLY A 1 64.619 24.485 0.324 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.238 22.918 0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 1 65.695 25.216 -1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 1 66.334 23.599 -1.908 1.00 0.00 H new ATOM 10 N TRP A 2 64.355 22.866 -3.196 1.00 0.00 N ATOM 11 CA TRP A 2 63.200 22.404 -3.957 1.00 0.00 C ATOM 12 C TRP A 2 62.198 21.714 -3.035 1.00 0.00 C ATOM 13 O TRP A 2 62.281 21.836 -1.813 1.00 0.00 O ATOM 14 CB TRP A 2 63.651 21.432 -5.049 1.00 0.00 C ATOM 15 CG TRP A 2 64.664 22.102 -5.922 1.00 0.00 C ATOM 16 CD1 TRP A 2 66.006 21.991 -5.781 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.442 22.981 -7.063 1.00 0.00 C ATOM 18 NE1 TRP A 2 66.626 22.746 -6.762 1.00 0.00 N ATOM 19 CE2 TRP A 2 65.710 23.376 -7.580 1.00 0.00 C ATOM 20 CE3 TRP A 2 63.274 23.473 -7.700 1.00 0.00 C ATOM 21 CZ2 TRP A 2 65.817 24.232 -8.691 1.00 0.00 C ATOM 22 CZ3 TRP A 2 63.378 24.335 -8.818 1.00 0.00 C ATOM 23 CH2 TRP A 2 64.648 24.713 -9.311 1.00 0.00 C ATOM 0 H TRP A 2 65.244 22.452 -3.477 1.00 0.00 H new ATOM 0 HA TRP A 2 62.718 23.266 -4.418 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.078 20.535 -4.600 1.00 0.00 H new ATOM 0 HB3 TRP A 2 62.795 21.114 -5.644 1.00 0.00 H new ATOM 0 HD1 TRP A 2 66.511 21.408 -5.025 1.00 0.00 H new ATOM 0 HE1 TRP A 2 67.637 22.827 -6.867 1.00 0.00 H new ATOM 0 HE3 TRP A 2 62.300 23.188 -7.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.789 24.518 -9.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 62.483 24.705 -9.296 1.00 0.00 H new ATOM 0 HH2 TRP A 2 64.722 25.371 -10.164 1.00 0.00 H new ATOM 34 N GLY A 3 61.251 20.991 -3.626 1.00 0.00 N ATOM 35 CA GLY A 3 60.247 20.295 -2.843 1.00 0.00 C ATOM 36 C GLY A 3 59.420 19.341 -3.686 1.00 0.00 C ATOM 37 O GLY A 3 58.403 18.820 -3.230 1.00 0.00 O ATOM 0 H GLY A 3 61.162 20.875 -4.635 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.735 19.739 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 3 59.588 21.024 -2.370 1.00 0.00 H new ATOM 41 N SER A 4 59.858 19.113 -4.920 1.00 0.00 N ATOM 42 CA SER A 4 59.140 18.212 -5.819 1.00 0.00 C ATOM 43 C SER A 4 57.659 18.572 -5.869 1.00 0.00 C ATOM 44 O SER A 4 57.226 19.542 -5.247 1.00 0.00 O ATOM 45 CB SER A 4 59.298 16.768 -5.344 1.00 0.00 C ATOM 46 OG SER A 4 58.830 15.887 -6.357 1.00 0.00 O ATOM 0 H SER A 4 60.697 19.534 -5.319 1.00 0.00 H new ATOM 0 HA SER A 4 59.561 18.315 -6.819 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.344 16.559 -5.119 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.737 16.612 -4.423 1.00 0.00 H new ATOM 0 HG SER A 4 58.931 14.960 -6.057 1.00 0.00 H new ATOM 52 N ILE A 5 56.886 17.783 -6.612 1.00 0.00 N ATOM 53 CA ILE A 5 55.450 18.024 -6.734 1.00 0.00 C ATOM 54 C ILE A 5 54.722 17.512 -5.492 1.00 0.00 C ATOM 55 O ILE A 5 53.838 16.661 -5.584 1.00 0.00 O ATOM 56 CB ILE A 5 54.875 17.313 -7.979 1.00 0.00 C ATOM 57 CG1 ILE A 5 55.804 17.564 -9.175 1.00 0.00 C ATOM 58 CG2 ILE A 5 53.473 17.856 -8.289 1.00 0.00 C ATOM 59 CD1 ILE A 5 55.212 16.934 -10.441 1.00 0.00 C ATOM 0 H ILE A 5 57.227 16.977 -7.135 1.00 0.00 H new ATOM 0 HA ILE A 5 55.300 19.099 -6.835 1.00 0.00 H new ATOM 0 HB ILE A 5 54.805 16.242 -7.787 1.00 0.00 H new ATOM 0 HG12 ILE A 5 55.940 18.636 -9.322 1.00 0.00 H new ATOM 0 HG13 ILE A 5 56.789 17.142 -8.976 1.00 0.00 H new ATOM 0 HG21 ILE A 5 53.073 17.350 -9.168 1.00 0.00 H new ATOM 0 HG22 ILE A 5 52.817 17.677 -7.437 1.00 0.00 H new ATOM 0 HG23 ILE A 5 53.532 18.927 -8.482 1.00 0.00 H new ATOM 0 HD11 ILE A 5 55.878 17.117 -11.284 1.00 0.00 H new ATOM 0 HD12 ILE A 5 55.099 15.860 -10.294 1.00 0.00 H new ATOM 0 HD13 ILE A 5 54.237 17.376 -10.646 1.00 0.00 H new ATOM 71 N PHE A 6 55.112 18.033 -4.331 1.00 0.00 N ATOM 72 CA PHE A 6 54.502 17.629 -3.068 1.00 0.00 C ATOM 73 C PHE A 6 54.635 16.122 -2.853 1.00 0.00 C ATOM 74 O PHE A 6 54.138 15.583 -1.864 1.00 0.00 O ATOM 75 CB PHE A 6 53.024 18.023 -3.044 1.00 0.00 C ATOM 76 CG PHE A 6 52.895 19.506 -3.304 1.00 0.00 C ATOM 77 CD1 PHE A 6 53.018 20.422 -2.236 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.651 19.978 -4.613 1.00 0.00 C ATOM 79 CE1 PHE A 6 52.899 21.808 -2.477 1.00 0.00 C ATOM 80 CE2 PHE A 6 52.531 21.363 -4.854 1.00 0.00 C ATOM 81 CZ PHE A 6 52.655 22.279 -3.785 1.00 0.00 C ATOM 0 H PHE A 6 55.847 18.735 -4.239 1.00 0.00 H new ATOM 0 HA PHE A 6 55.026 18.143 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 6 52.474 17.461 -3.799 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.585 17.773 -2.078 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.203 20.062 -1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 6 52.556 19.278 -5.430 1.00 0.00 H new ATOM 0 HE1 PHE A 6 52.995 22.508 -1.660 1.00 0.00 H new ATOM 0 HE2 PHE A 6 52.344 21.723 -5.855 1.00 0.00 H new ATOM 0 HZ PHE A 6 52.563 23.339 -3.969 1.00 0.00 H new ATOM 91 N LYS A 7 55.314 15.446 -3.774 1.00 0.00 N ATOM 92 CA LYS A 7 55.503 14.004 -3.661 1.00 0.00 C ATOM 93 C LYS A 7 56.418 13.684 -2.481 1.00 0.00 C ATOM 94 O LYS A 7 56.432 12.560 -1.981 1.00 0.00 O ATOM 95 CB LYS A 7 56.114 13.451 -4.963 1.00 0.00 C ATOM 96 CG LYS A 7 55.039 13.385 -6.076 1.00 0.00 C ATOM 97 CD LYS A 7 54.230 12.061 -5.988 1.00 0.00 C ATOM 98 CE LYS A 7 54.869 10.971 -6.865 1.00 0.00 C ATOM 99 NZ LYS A 7 56.234 10.652 -6.360 1.00 0.00 N ATOM 0 H LYS A 7 55.739 15.868 -4.599 1.00 0.00 H new ATOM 0 HA LYS A 7 54.534 13.534 -3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.940 14.086 -5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.526 12.457 -4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.363 14.235 -5.985 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.516 13.460 -7.053 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.189 11.723 -4.953 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.203 12.235 -6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.249 10.074 -6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.924 11.310 -7.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 56.587 9.795 -6.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.873 11.447 -6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.195 10.491 -5.333 1.00 0.00 H new ATOM 113 N HIS A 8 57.182 14.681 -2.046 1.00 0.00 N ATOM 114 CA HIS A 8 58.101 14.497 -0.928 1.00 0.00 C ATOM 115 C HIS A 8 57.347 14.441 0.397 1.00 0.00 C ATOM 116 O HIS A 8 57.956 14.308 1.459 1.00 0.00 O ATOM 117 CB HIS A 8 59.113 15.642 -0.892 1.00 0.00 C ATOM 118 CG HIS A 8 60.116 15.389 0.200 1.00 0.00 C ATOM 119 ND1 HIS A 8 59.943 15.870 1.488 1.00 0.00 N ATOM 120 CD2 HIS A 8 61.308 14.706 0.210 1.00 0.00 C ATOM 121 CE1 HIS A 8 61.004 15.472 2.214 1.00 0.00 C ATOM 122 NE2 HIS A 8 61.866 14.759 1.484 1.00 0.00 N ATOM 0 H HIS A 8 57.184 15.619 -2.447 1.00 0.00 H new ATOM 0 HA HIS A 8 58.623 13.551 -1.070 1.00 0.00 H new ATOM 0 HB2 HIS A 8 59.619 15.725 -1.854 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.601 16.589 -0.719 1.00 0.00 H new ATOM 0 HD2 HIS A 8 61.745 14.205 -0.641 1.00 0.00 H new ATOM 0 HE1 HIS A 8 61.142 15.701 3.260 1.00 0.00 H new ATOM 0 HE2 HIS A 8 62.744 14.343 1.794 1.00 0.00 H new ATOM 130 N GLY A 9 56.022 14.544 0.336 1.00 0.00 N ATOM 131 CA GLY A 9 55.219 14.500 1.545 1.00 0.00 C ATOM 132 C GLY A 9 53.762 14.841 1.293 1.00 0.00 C ATOM 133 O GLY A 9 53.219 15.763 1.902 1.00 0.00 O ATOM 0 H GLY A 9 55.491 14.657 -0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 9 55.284 13.504 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.630 15.197 2.275 1.00 0.00 H new ATOM 137 N ARG A 10 53.125 14.091 0.398 1.00 0.00 N ATOM 138 CA ARG A 10 51.717 14.323 0.084 1.00 0.00 C ATOM 139 C ARG A 10 51.181 13.203 -0.803 1.00 0.00 C ATOM 140 O ARG A 10 50.348 13.433 -1.680 1.00 0.00 O ATOM 141 CB ARG A 10 51.544 15.686 -0.615 1.00 0.00 C ATOM 142 CG ARG A 10 50.102 16.187 -0.453 1.00 0.00 C ATOM 143 CD ARG A 10 49.893 17.431 -1.318 1.00 0.00 C ATOM 144 NE ARG A 10 48.467 17.853 -1.245 1.00 0.00 N ATOM 145 CZ ARG A 10 47.526 17.047 -1.655 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.286 16.919 -2.932 1.00 0.00 N ATOM 147 NH2 ARG A 10 46.825 16.368 -0.789 1.00 0.00 N ATOM 0 H ARG A 10 53.556 13.324 -0.119 1.00 0.00 H new ATOM 0 HA ARG A 10 51.149 14.333 1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.238 16.411 -0.190 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.788 15.593 -1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.400 15.406 -0.745 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.902 16.421 0.593 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.540 18.238 -0.975 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.168 17.219 -2.351 1.00 0.00 H new ATOM 0 HE ARG A 10 48.226 18.772 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.834 17.449 -3.610 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.550 16.289 -3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.012 16.467 0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.090 15.738 -1.110 1.00 0.00 H new ATOM 161 N HIS A 11 51.663 11.989 -0.566 1.00 0.00 N ATOM 162 CA HIS A 11 51.219 10.841 -1.347 1.00 0.00 C ATOM 163 C HIS A 11 51.694 9.559 -0.733 1.00 0.00 C ATOM 164 O HIS A 11 52.769 9.501 -0.138 1.00 0.00 O ATOM 165 CB HIS A 11 51.699 10.953 -2.795 1.00 0.00 C ATOM 166 CG HIS A 11 51.055 9.876 -3.625 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.660 8.648 -3.841 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.859 9.828 -4.299 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.835 7.920 -4.616 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.724 8.593 -4.924 1.00 0.00 N ATOM 0 H HIS A 11 52.354 11.775 0.153 1.00 0.00 H new ATOM 0 HA HIS A 11 50.129 10.835 -1.346 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.448 11.935 -3.197 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.784 10.859 -2.837 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.134 10.628 -4.338 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.046 6.914 -4.948 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.943 8.270 -5.495 1.00 0.00 H new ATOM 178 N ALA A 12 50.828 8.554 -0.881 1.00 0.00 N ATOM 179 CA ALA A 12 51.019 7.206 -0.351 1.00 0.00 C ATOM 180 C ALA A 12 50.885 7.219 1.141 1.00 0.00 C ATOM 181 O ALA A 12 50.242 6.358 1.735 1.00 0.00 O ATOM 182 CB ALA A 12 52.328 6.772 -0.608 1.00 0.00 C ATOM 0 H ALA A 12 49.949 8.661 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 12 50.277 6.559 -0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.463 5.766 -0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.504 6.763 -1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.036 7.449 -0.130 1.00 0.00 H new ATOM 188 N ALA A 13 51.294 8.370 1.718 1.00 0.00 N ATOM 189 CA ALA A 13 50.910 8.589 3.058 1.00 0.00 C ATOM 190 C ALA A 13 49.407 8.600 2.775 1.00 0.00 C ATOM 191 O ALA A 13 48.542 8.743 3.639 1.00 0.00 O ATOM 192 CB ALA A 13 51.406 9.930 3.586 1.00 0.00 C ATOM 0 H ALA A 13 51.855 9.100 1.279 1.00 0.00 H new ATOM 0 HA ALA A 13 51.277 7.891 3.810 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.086 10.054 4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.494 9.961 3.536 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.992 10.735 2.979 1.00 0.00 H new ATOM 198 N LYS A 14 49.190 8.360 1.420 1.00 0.00 N ATOM 199 CA LYS A 14 47.869 8.242 0.809 1.00 0.00 C ATOM 200 C LYS A 14 47.628 6.853 0.241 1.00 0.00 C ATOM 201 O LYS A 14 48.409 5.947 0.443 1.00 0.00 O ATOM 202 CB LYS A 14 47.880 9.179 -0.379 1.00 0.00 C ATOM 203 CG LYS A 14 46.459 9.491 -0.926 1.00 0.00 C ATOM 204 CD LYS A 14 46.375 10.954 -1.386 1.00 0.00 C ATOM 205 CE LYS A 14 45.058 11.184 -2.130 1.00 0.00 C ATOM 206 NZ LYS A 14 44.855 12.644 -2.337 1.00 0.00 N ATOM 0 H LYS A 14 49.953 8.249 0.752 1.00 0.00 H new ATOM 0 HA LYS A 14 47.107 8.458 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.365 10.112 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.480 8.739 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.229 8.827 -1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.715 9.302 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.439 11.620 -0.526 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.217 11.190 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.075 10.668 -3.090 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.228 10.768 -1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.960 12.802 -2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.821 13.124 -1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.642 13.028 -2.898 1.00 0.00 H new ATOM 220 N HIS A 15 46.533 6.743 -0.521 1.00 0.00 N ATOM 221 CA HIS A 15 46.140 5.502 -1.197 1.00 0.00 C ATOM 222 C HIS A 15 46.493 4.277 -0.375 1.00 0.00 C ATOM 223 O HIS A 15 46.545 3.167 -0.901 1.00 0.00 O ATOM 224 CB HIS A 15 46.826 5.414 -2.561 1.00 0.00 C ATOM 225 CG HIS A 15 46.271 4.244 -3.328 1.00 0.00 C ATOM 226 ND1 HIS A 15 44.960 4.208 -3.775 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.838 3.061 -3.732 1.00 0.00 C ATOM 228 CE1 HIS A 15 44.782 3.039 -4.417 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.896 2.301 -4.420 1.00 0.00 N ATOM 0 H HIS A 15 45.891 7.518 -0.687 1.00 0.00 H new ATOM 0 HA HIS A 15 45.058 5.524 -1.323 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.668 6.337 -3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.902 5.300 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 15 47.860 2.765 -3.545 1.00 0.00 H new ATOM 0 HE1 HIS A 15 43.852 2.734 -4.874 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.028 1.379 -4.837 1.00 0.00 H new ATOM 237 N ILE A 16 46.728 4.498 0.908 1.00 0.00 N ATOM 238 CA ILE A 16 47.077 3.443 1.818 1.00 0.00 C ATOM 239 C ILE A 16 47.396 4.018 3.148 1.00 0.00 C ATOM 240 O ILE A 16 46.902 3.580 4.187 1.00 0.00 O ATOM 241 CB ILE A 16 48.235 2.545 1.283 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.786 1.660 2.427 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.382 3.414 0.699 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.667 0.516 1.879 1.00 0.00 C ATOM 0 H ILE A 16 46.679 5.421 1.340 1.00 0.00 H new ATOM 0 HA ILE A 16 46.215 2.783 1.915 1.00 0.00 H new ATOM 0 HB ILE A 16 47.839 1.912 0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.369 2.273 3.115 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.957 1.242 2.997 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.178 2.767 0.332 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.998 4.019 -0.123 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.776 4.068 1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.038 -0.087 2.708 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.076 -0.111 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.510 0.937 1.331 1.00 0.00 H new ATOM 256 N GLY A 17 48.134 5.052 3.086 1.00 0.00 N ATOM 257 CA GLY A 17 48.444 5.791 4.266 1.00 0.00 C ATOM 258 C GLY A 17 47.197 6.558 4.609 1.00 0.00 C ATOM 259 O GLY A 17 47.037 7.065 5.718 1.00 0.00 O ATOM 0 H GLY A 17 48.545 5.419 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.730 5.125 5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.283 6.465 4.096 1.00 0.00 H new ATOM 263 N HIS A 18 46.268 6.597 3.624 1.00 0.00 N ATOM 264 CA HIS A 18 44.980 7.267 3.826 1.00 0.00 C ATOM 265 C HIS A 18 43.960 6.241 4.324 1.00 0.00 C ATOM 266 O HIS A 18 43.193 6.524 5.242 1.00 0.00 O ATOM 267 CB HIS A 18 44.492 7.917 2.504 1.00 0.00 C ATOM 268 CG HIS A 18 44.843 9.387 2.472 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.888 9.913 3.215 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.298 10.447 1.791 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.939 11.234 2.967 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.991 11.612 2.104 1.00 0.00 N ATOM 0 H HIS A 18 46.391 6.178 2.702 1.00 0.00 H new ATOM 0 HA HIS A 18 45.094 8.058 4.567 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.948 7.410 1.653 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.413 7.793 2.408 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.506 9.393 3.837 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.458 10.386 1.115 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.658 11.907 3.411 1.00 0.00 H new ATOM 280 N ALA A 19 43.966 5.047 3.711 1.00 0.00 N ATOM 281 CA ALA A 19 43.040 3.971 4.094 1.00 0.00 C ATOM 282 C ALA A 19 42.928 2.951 2.961 1.00 0.00 C ATOM 283 O ALA A 19 42.039 2.100 2.973 1.00 0.00 O ATOM 284 CB ALA A 19 41.645 4.538 4.420 1.00 0.00 C ATOM 0 H ALA A 19 44.600 4.803 2.950 1.00 0.00 H new ATOM 0 HA ALA A 19 43.434 3.483 4.986 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.978 3.723 4.701 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.723 5.244 5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.246 5.049 3.544 1.00 0.00 H new ATOM 290 N ALA A 20 43.812 3.054 1.974 1.00 0.00 N ATOM 291 CA ALA A 20 43.765 2.143 0.837 1.00 0.00 C ATOM 292 C ALA A 20 42.392 2.238 0.186 1.00 0.00 C ATOM 293 O ALA A 20 42.024 1.422 -0.660 1.00 0.00 O ATOM 294 CB ALA A 20 44.036 0.717 1.294 1.00 0.00 C ATOM 0 H ALA A 20 44.559 3.748 1.938 1.00 0.00 H new ATOM 0 HA ALA A 20 44.532 2.420 0.113 1.00 0.00 H new ATOM 0 HB1 ALA A 20 43.998 0.046 0.436 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.023 0.663 1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.281 0.418 2.021 1.00 0.00 H new ATOM 300 N VAL A 21 41.644 3.254 0.609 1.00 0.00 N ATOM 301 CA VAL A 21 40.297 3.503 0.108 1.00 0.00 C ATOM 302 C VAL A 21 40.057 5.007 0.055 1.00 0.00 C ATOM 303 O VAL A 21 39.039 5.456 -0.466 1.00 0.00 O ATOM 304 CB VAL A 21 39.247 2.872 1.046 1.00 0.00 C ATOM 305 CG1 VAL A 21 37.825 3.201 0.553 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.450 1.350 1.081 1.00 0.00 C ATOM 0 H VAL A 21 41.956 3.927 1.309 1.00 0.00 H new ATOM 0 HA VAL A 21 40.204 3.062 -0.885 1.00 0.00 H new ATOM 0 HB VAL A 21 39.369 3.280 2.049 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.094 2.750 1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 21 37.686 4.282 0.539 1.00 0.00 H new ATOM 0 HG13 VAL A 21 37.688 2.804 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 21 38.710 0.899 1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 21 39.333 0.944 0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.451 1.125 1.449 1.00 0.00 H new ATOM 316 N ASN A 22 41.021 5.753 0.619 1.00 0.00 N ATOM 317 CA ASN A 22 40.997 7.228 0.692 1.00 0.00 C ATOM 318 C ASN A 22 40.543 7.684 2.073 1.00 0.00 C ATOM 319 O ASN A 22 41.034 8.681 2.603 1.00 0.00 O ATOM 320 CB ASN A 22 40.086 7.867 -0.365 1.00 0.00 C ATOM 321 CG ASN A 22 40.390 7.274 -1.745 1.00 0.00 C ATOM 322 OD1 ASN A 22 39.487 6.981 -2.505 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.630 7.085 -2.102 1.00 0.00 N ATOM 0 H ASN A 22 41.853 5.344 1.044 1.00 0.00 H new ATOM 0 HA ASN A 22 42.017 7.558 0.496 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.041 7.695 -0.108 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.237 8.946 -0.382 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.842 6.691 -3.019 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.387 7.331 -1.465 1.00 0.00 H new ATOM 330 N HIS A 23 39.603 6.946 2.650 1.00 0.00 N ATOM 331 CA HIS A 23 39.085 7.279 3.972 1.00 0.00 C ATOM 332 C HIS A 23 38.305 6.098 4.554 1.00 0.00 C ATOM 333 O HIS A 23 38.787 4.965 4.543 1.00 0.00 O ATOM 334 CB HIS A 23 38.181 8.516 3.878 1.00 0.00 C ATOM 335 CG HIS A 23 37.901 9.050 5.258 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.829 8.975 6.284 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.799 9.671 5.794 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.274 9.535 7.374 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.038 9.976 7.130 1.00 0.00 N ATOM 0 H HIS A 23 39.185 6.117 2.227 1.00 0.00 H new ATOM 0 HA HIS A 23 39.923 7.498 4.634 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.662 9.284 3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.246 8.257 3.382 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.886 9.889 5.260 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.769 9.618 8.331 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.405 10.438 7.783 1.00 0.00 H new ATOM 347 N TYR A 24 37.102 6.364 5.059 1.00 0.00 N ATOM 348 CA TYR A 24 36.275 5.310 5.639 1.00 0.00 C ATOM 349 C TYR A 24 37.082 4.476 6.630 1.00 0.00 C ATOM 350 O TYR A 24 36.727 3.336 6.929 1.00 0.00 O ATOM 351 CB TYR A 24 35.726 4.406 4.532 1.00 0.00 C ATOM 352 CG TYR A 24 34.705 5.164 3.714 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.349 5.169 4.109 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.105 5.865 2.556 1.00 0.00 C ATOM 355 CE1 TYR A 24 32.393 5.875 3.345 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.150 6.571 1.793 1.00 0.00 C ATOM 357 CZ TYR A 24 32.795 6.577 2.187 1.00 0.00 C ATOM 358 OH TYR A 24 31.854 7.223 1.412 1.00 0.00 O ATOM 0 H TYR A 24 36.681 7.293 5.078 1.00 0.00 H new ATOM 0 HA TYR A 24 35.445 5.777 6.169 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.539 4.065 3.891 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.270 3.517 4.968 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.043 4.633 4.995 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.142 5.861 2.254 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.356 5.878 3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.457 7.107 0.907 1.00 0.00 H new ATOM 0 HH TYR A 24 32.297 7.658 0.654 1.00 0.00 H new ATOM 368 N LEU A 25 38.169 5.051 7.135 1.00 0.00 N ATOM 369 CA LEU A 25 39.018 4.350 8.091 1.00 0.00 C ATOM 370 C LEU A 25 39.401 2.972 7.555 1.00 0.00 C ATOM 371 O LEU A 25 39.416 1.989 8.294 1.00 0.00 O ATOM 372 CB LEU A 25 38.288 4.197 9.431 1.00 0.00 C ATOM 373 CG LEU A 25 37.606 5.517 9.812 1.00 0.00 C ATOM 374 CD1 LEU A 25 36.914 5.352 11.168 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.650 6.641 9.900 1.00 0.00 C ATOM 0 H LEU A 25 38.481 5.993 6.900 1.00 0.00 H new ATOM 0 HA LEU A 25 39.925 4.936 8.240 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.546 3.402 9.361 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.995 3.906 10.208 1.00 0.00 H new ATOM 0 HG LEU A 25 36.870 5.776 9.051 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.427 6.287 11.444 1.00 0.00 H new ATOM 0 HD12 LEU A 25 36.168 4.560 11.102 1.00 0.00 H new ATOM 0 HD13 LEU A 25 37.654 5.091 11.925 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.157 7.575 10.171 1.00 0.00 H new ATOM 0 HD22 LEU A 25 39.393 6.389 10.657 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.142 6.757 8.934 1.00 0.00 H new TER 387 LEU A 25