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 Set 1.1: A 22 ASN : amide:sc= 0.413 K(o=-1.3,f=-2.1) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -1.74! C(o=-1.3!,f=-6.6!) USER MOD Single : A 1 GLY N :NH3+ -105:sc= 0.0872 (180deg=0) USER MOD Single : A 4 SER OG : rot 37:sc= 0.586 USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= -0.112 (180deg=-0.801) USER MOD Single : A 8 HIS : no HD1:sc= -0.419 K(o=-0.42,f=-1.2) USER MOD Single : A 11 HIS : no HD1:sc= -0.736! C(o=-0.74!,f=-5.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -4.18! C(o=-4.2!,f=-4.8!) USER MOD Single : A 18 HIS : no HD1:sc= -2.1 K(o=-2.1,f=-3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.909 22.845 -10.286 1.00 0.00 N ATOM 2 CA GLY A 1 55.373 24.078 -9.679 1.00 0.00 C ATOM 3 C GLY A 1 56.394 23.825 -8.587 1.00 0.00 C ATOM 4 O GLY A 1 56.600 22.684 -8.173 1.00 0.00 O ATOM 0 H1 GLY A 1 55.343 22.735 -11.225 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.176 22.040 -9.685 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.874 22.875 -10.385 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.813 24.716 -10.445 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.523 24.619 -9.263 1.00 0.00 H new ATOM 10 N TRP A 2 57.033 24.894 -8.122 1.00 0.00 N ATOM 11 CA TRP A 2 58.041 24.782 -7.070 1.00 0.00 C ATOM 12 C TRP A 2 59.143 23.805 -7.479 1.00 0.00 C ATOM 13 O TRP A 2 60.208 24.216 -7.939 1.00 0.00 O ATOM 14 CB TRP A 2 57.389 24.315 -5.766 1.00 0.00 C ATOM 15 CG TRP A 2 58.423 24.245 -4.689 1.00 0.00 C ATOM 16 CD1 TRP A 2 58.933 23.101 -4.175 1.00 0.00 C ATOM 17 CD2 TRP A 2 59.079 25.340 -3.987 1.00 0.00 C ATOM 18 NE1 TRP A 2 59.863 23.420 -3.201 1.00 0.00 N ATOM 19 CE2 TRP A 2 59.993 24.785 -3.044 1.00 0.00 C ATOM 20 CE3 TRP A 2 58.978 26.751 -4.073 1.00 0.00 C ATOM 21 CZ2 TRP A 2 60.779 25.604 -2.213 1.00 0.00 C ATOM 22 CZ3 TRP A 2 59.766 27.579 -3.238 1.00 0.00 C ATOM 23 CH2 TRP A 2 60.664 27.005 -2.310 1.00 0.00 C ATOM 0 H TRP A 2 56.873 25.845 -8.455 1.00 0.00 H new ATOM 0 HA TRP A 2 58.488 25.764 -6.916 1.00 0.00 H new ATOM 0 HB2 TRP A 2 56.594 25.003 -5.478 1.00 0.00 H new ATOM 0 HB3 TRP A 2 56.929 23.337 -5.907 1.00 0.00 H new ATOM 0 HD1 TRP A 2 58.658 22.101 -4.476 1.00 0.00 H new ATOM 0 HE1 TRP A 2 60.389 22.730 -2.664 1.00 0.00 H new ATOM 0 HE3 TRP A 2 58.295 27.198 -4.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 61.465 25.162 -1.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 59.681 28.653 -3.310 1.00 0.00 H new ATOM 0 HH2 TRP A 2 61.263 27.641 -1.675 1.00 0.00 H new ATOM 34 N GLY A 3 58.878 22.513 -7.310 1.00 0.00 N ATOM 35 CA GLY A 3 59.851 21.497 -7.664 1.00 0.00 C ATOM 36 C GLY A 3 59.340 20.101 -7.365 1.00 0.00 C ATOM 37 O GLY A 3 59.999 19.108 -7.676 1.00 0.00 O ATOM 0 H GLY A 3 58.002 22.151 -6.932 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.091 21.577 -8.724 1.00 0.00 H new ATOM 0 HA3 GLY A 3 60.776 21.671 -7.114 1.00 0.00 H new ATOM 41 N SER A 4 58.160 20.027 -6.760 1.00 0.00 N ATOM 42 CA SER A 4 57.563 18.740 -6.421 1.00 0.00 C ATOM 43 C SER A 4 56.144 18.932 -5.893 1.00 0.00 C ATOM 44 O SER A 4 55.943 19.503 -4.822 1.00 0.00 O ATOM 45 CB SER A 4 58.411 18.034 -5.363 1.00 0.00 C ATOM 46 OG SER A 4 58.584 18.898 -4.248 1.00 0.00 O ATOM 0 H SER A 4 57.600 20.838 -6.495 1.00 0.00 H new ATOM 0 HA SER A 4 57.525 18.129 -7.323 1.00 0.00 H new ATOM 0 HB2 SER A 4 57.927 17.109 -5.050 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.380 17.761 -5.780 1.00 0.00 H new ATOM 0 HG SER A 4 57.761 19.408 -4.099 1.00 0.00 H new ATOM 52 N ILE A 5 55.165 18.453 -6.652 1.00 0.00 N ATOM 53 CA ILE A 5 53.770 18.579 -6.248 1.00 0.00 C ATOM 54 C ILE A 5 53.495 17.715 -5.011 1.00 0.00 C ATOM 55 O ILE A 5 54.081 17.942 -3.952 1.00 0.00 O ATOM 56 CB ILE A 5 52.823 18.166 -7.406 1.00 0.00 C ATOM 57 CG1 ILE A 5 53.320 16.842 -8.032 1.00 0.00 C ATOM 58 CG2 ILE A 5 52.810 19.273 -8.474 1.00 0.00 C ATOM 59 CD1 ILE A 5 52.204 16.182 -8.856 1.00 0.00 C ATOM 0 H ILE A 5 55.309 17.978 -7.543 1.00 0.00 H new ATOM 0 HA ILE A 5 53.579 19.623 -6.001 1.00 0.00 H new ATOM 0 HB ILE A 5 51.814 18.024 -7.020 1.00 0.00 H new ATOM 0 HG12 ILE A 5 54.183 17.036 -8.668 1.00 0.00 H new ATOM 0 HG13 ILE A 5 53.649 16.163 -7.246 1.00 0.00 H new ATOM 0 HG21 ILE A 5 52.145 18.985 -9.289 1.00 0.00 H new ATOM 0 HG22 ILE A 5 52.457 20.203 -8.029 1.00 0.00 H new ATOM 0 HG23 ILE A 5 53.818 19.416 -8.862 1.00 0.00 H new ATOM 0 HD11 ILE A 5 52.573 15.252 -9.289 1.00 0.00 H new ATOM 0 HD12 ILE A 5 51.352 15.969 -8.210 1.00 0.00 H new ATOM 0 HD13 ILE A 5 51.894 16.856 -9.655 1.00 0.00 H new ATOM 71 N PHE A 6 52.609 16.728 -5.141 1.00 0.00 N ATOM 72 CA PHE A 6 52.279 15.849 -4.021 1.00 0.00 C ATOM 73 C PHE A 6 53.360 14.782 -3.846 1.00 0.00 C ATOM 74 O PHE A 6 53.346 14.021 -2.878 1.00 0.00 O ATOM 75 CB PHE A 6 50.914 15.182 -4.264 1.00 0.00 C ATOM 76 CG PHE A 6 49.971 16.176 -4.915 1.00 0.00 C ATOM 77 CD1 PHE A 6 49.319 15.854 -6.130 1.00 0.00 C ATOM 78 CD2 PHE A 6 49.740 17.431 -4.307 1.00 0.00 C ATOM 79 CE1 PHE A 6 48.442 16.783 -6.731 1.00 0.00 C ATOM 80 CE2 PHE A 6 48.862 18.359 -4.910 1.00 0.00 C ATOM 81 CZ PHE A 6 48.214 18.035 -6.121 1.00 0.00 C ATOM 0 H PHE A 6 52.110 16.518 -6.005 1.00 0.00 H new ATOM 0 HA PHE A 6 52.228 16.445 -3.110 1.00 0.00 H new ATOM 0 HB2 PHE A 6 51.034 14.307 -4.903 1.00 0.00 H new ATOM 0 HB3 PHE A 6 50.495 14.833 -3.320 1.00 0.00 H new ATOM 0 HD1 PHE A 6 49.493 14.896 -6.598 1.00 0.00 H new ATOM 0 HD2 PHE A 6 50.235 17.681 -3.380 1.00 0.00 H new ATOM 0 HE1 PHE A 6 47.946 16.535 -7.658 1.00 0.00 H new ATOM 0 HE2 PHE A 6 48.687 19.317 -4.444 1.00 0.00 H new ATOM 0 HZ PHE A 6 47.543 18.745 -6.581 1.00 0.00 H new ATOM 91 N LYS A 7 54.291 14.732 -4.792 1.00 0.00 N ATOM 92 CA LYS A 7 55.372 13.756 -4.738 1.00 0.00 C ATOM 93 C LYS A 7 56.157 13.887 -3.436 1.00 0.00 C ATOM 94 O LYS A 7 56.555 12.888 -2.838 1.00 0.00 O ATOM 95 CB LYS A 7 56.316 13.956 -5.925 1.00 0.00 C ATOM 96 CG LYS A 7 57.325 12.808 -5.976 1.00 0.00 C ATOM 97 CD LYS A 7 58.187 12.942 -7.234 1.00 0.00 C ATOM 98 CE LYS A 7 59.225 11.818 -7.264 1.00 0.00 C ATOM 99 NZ LYS A 7 60.065 11.885 -6.035 1.00 0.00 N ATOM 0 H LYS A 7 54.319 15.352 -5.601 1.00 0.00 H new ATOM 0 HA LYS A 7 54.934 12.759 -4.783 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.746 13.994 -6.853 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.838 14.908 -5.831 1.00 0.00 H new ATOM 0 HG2 LYS A 7 57.955 12.824 -5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.803 11.851 -5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 7 57.560 12.896 -8.124 1.00 0.00 H new ATOM 0 HD3 LYS A 7 58.685 13.912 -7.245 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.727 10.850 -7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 7 59.851 11.911 -8.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 60.969 11.400 -6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 60.246 12.880 -5.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 59.567 11.422 -5.248 1.00 0.00 H new ATOM 113 N HIS A 8 56.377 15.124 -3.004 1.00 0.00 N ATOM 114 CA HIS A 8 57.119 15.373 -1.772 1.00 0.00 C ATOM 115 C HIS A 8 56.372 14.810 -0.567 1.00 0.00 C ATOM 116 O HIS A 8 55.745 15.552 0.190 1.00 0.00 O ATOM 117 CB HIS A 8 57.334 16.876 -1.584 1.00 0.00 C ATOM 118 CG HIS A 8 58.194 17.112 -0.374 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.915 16.094 0.230 1.00 0.00 N ATOM 120 CD2 HIS A 8 58.458 18.243 0.358 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.571 16.627 1.276 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.328 17.935 1.398 1.00 0.00 N ATOM 0 H HIS A 8 56.055 15.965 -3.484 1.00 0.00 H new ATOM 0 HA HIS A 8 58.085 14.874 -1.849 1.00 0.00 H new ATOM 0 HB2 HIS A 8 57.809 17.300 -2.469 1.00 0.00 H new ATOM 0 HB3 HIS A 8 56.375 17.379 -1.465 1.00 0.00 H new ATOM 0 HD2 HIS A 8 58.052 19.223 0.157 1.00 0.00 H new ATOM 0 HE1 HIS A 8 60.216 16.066 1.937 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.701 18.571 2.103 1.00 0.00 H new ATOM 130 N GLY A 9 56.444 13.492 -0.393 1.00 0.00 N ATOM 131 CA GLY A 9 55.777 12.837 0.721 1.00 0.00 C ATOM 132 C GLY A 9 54.380 13.380 0.962 1.00 0.00 C ATOM 133 O GLY A 9 54.174 14.224 1.834 1.00 0.00 O ATOM 0 H GLY A 9 56.957 12.861 -1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 9 55.719 11.766 0.527 1.00 0.00 H new ATOM 0 HA3 GLY A 9 56.374 12.965 1.624 1.00 0.00 H new ATOM 137 N ARG A 10 53.417 12.893 0.186 1.00 0.00 N ATOM 138 CA ARG A 10 52.037 13.342 0.330 1.00 0.00 C ATOM 139 C ARG A 10 51.095 12.417 -0.443 1.00 0.00 C ATOM 140 O ARG A 10 49.917 12.723 -0.626 1.00 0.00 O ATOM 141 CB ARG A 10 51.905 14.791 -0.178 1.00 0.00 C ATOM 142 CG ARG A 10 50.703 15.484 0.483 1.00 0.00 C ATOM 143 CD ARG A 10 50.375 16.776 -0.268 1.00 0.00 C ATOM 144 NE ARG A 10 49.209 17.445 0.374 1.00 0.00 N ATOM 145 CZ ARG A 10 48.860 18.647 0.004 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.538 19.539 0.901 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.835 18.957 -1.263 1.00 0.00 N ATOM 0 H ARG A 10 53.564 12.194 -0.542 1.00 0.00 H new ATOM 0 HA ARG A 10 51.761 13.311 1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.818 15.345 0.042 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.784 14.794 -1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.839 14.819 0.477 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.927 15.706 1.526 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.238 17.442 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.151 16.555 -1.312 1.00 0.00 H new ATOM 0 HE ARG A 10 48.683 16.963 1.103 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.559 19.297 1.892 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.265 20.478 0.611 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.088 18.260 -1.964 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.562 19.896 -1.553 1.00 0.00 H new ATOM 161 N HIS A 11 51.624 11.277 -0.891 1.00 0.00 N ATOM 162 CA HIS A 11 50.825 10.304 -1.642 1.00 0.00 C ATOM 163 C HIS A 11 51.170 8.902 -1.230 1.00 0.00 C ATOM 164 O HIS A 11 52.316 8.611 -0.889 1.00 0.00 O ATOM 165 CB HIS A 11 51.033 10.481 -3.146 1.00 0.00 C ATOM 166 CG HIS A 11 52.472 10.210 -3.489 1.00 0.00 C ATOM 167 ND1 HIS A 11 53.511 10.542 -2.634 1.00 0.00 N ATOM 168 CD2 HIS A 11 53.061 9.638 -4.590 1.00 0.00 C ATOM 169 CE1 HIS A 11 54.659 10.172 -3.227 1.00 0.00 C ATOM 170 NE2 HIS A 11 54.442 9.616 -4.423 1.00 0.00 N ATOM 0 H HIS A 11 52.597 11.005 -0.749 1.00 0.00 H new ATOM 0 HA HIS A 11 49.774 10.482 -1.414 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.383 9.801 -3.696 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.761 11.493 -3.445 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.533 9.262 -5.454 1.00 0.00 H new ATOM 0 HE1 HIS A 11 55.637 10.307 -2.790 1.00 0.00 H new ATOM 0 HE2 HIS A 11 55.139 9.253 -5.073 1.00 0.00 H new ATOM 178 N ALA A 12 50.126 8.064 -1.243 1.00 0.00 N ATOM 179 CA ALA A 12 50.191 6.653 -0.850 1.00 0.00 C ATOM 180 C ALA A 12 50.386 6.539 0.632 1.00 0.00 C ATOM 181 O ALA A 12 49.769 5.713 1.302 1.00 0.00 O ATOM 182 CB ALA A 12 51.316 6.050 -1.434 1.00 0.00 C ATOM 0 H ALA A 12 49.193 8.356 -1.534 1.00 0.00 H new ATOM 0 HA ALA A 12 49.264 6.176 -1.168 1.00 0.00 H new ATOM 0 HB1 ALA A 12 51.361 5.001 -1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.244 6.119 -2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.218 6.560 -1.097 1.00 0.00 H new ATOM 188 N ALA A 13 51.062 7.574 1.173 1.00 0.00 N ATOM 189 CA ALA A 13 50.995 7.718 2.575 1.00 0.00 C ATOM 190 C ALA A 13 49.486 7.970 2.604 1.00 0.00 C ATOM 191 O ALA A 13 48.830 8.127 3.633 1.00 0.00 O ATOM 192 CB ALA A 13 51.792 8.918 3.069 1.00 0.00 C ATOM 0 H ALA A 13 51.618 8.264 0.668 1.00 0.00 H new ATOM 0 HA ALA A 13 51.389 6.911 3.192 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.710 8.988 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.839 8.799 2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.398 9.828 2.616 1.00 0.00 H new ATOM 198 N LYS A 14 48.982 7.903 1.303 1.00 0.00 N ATOM 199 CA LYS A 14 47.570 8.016 0.957 1.00 0.00 C ATOM 200 C LYS A 14 47.067 6.701 0.371 1.00 0.00 C ATOM 201 O LYS A 14 47.686 5.684 0.558 1.00 0.00 O ATOM 202 CB LYS A 14 47.471 9.046 -0.147 1.00 0.00 C ATOM 203 CG LYS A 14 46.041 9.663 -0.256 1.00 0.00 C ATOM 204 CD LYS A 14 45.562 9.678 -1.717 1.00 0.00 C ATOM 205 CE LYS A 14 46.389 10.686 -2.519 1.00 0.00 C ATOM 206 NZ LYS A 14 45.889 10.734 -3.921 1.00 0.00 N ATOM 0 H LYS A 14 49.582 7.767 0.490 1.00 0.00 H new ATOM 0 HA LYS A 14 46.991 8.278 1.843 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.194 9.841 0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.738 8.584 -1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.344 9.088 0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.047 10.679 0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.660 8.684 -2.153 1.00 0.00 H new ATOM 0 HD3 LYS A 14 44.505 9.942 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 14 46.320 11.674 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 14 47.441 10.401 -2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.450 11.419 -4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.976 9.792 -4.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.890 11.025 -3.924 1.00 0.00 H new ATOM 220 N HIS A 15 45.957 6.772 -0.390 1.00 0.00 N ATOM 221 CA HIS A 15 45.362 5.604 -1.068 1.00 0.00 C ATOM 222 C HIS A 15 45.644 4.305 -0.331 1.00 0.00 C ATOM 223 O HIS A 15 45.626 3.233 -0.931 1.00 0.00 O ATOM 224 CB HIS A 15 45.920 5.506 -2.492 1.00 0.00 C ATOM 225 CG HIS A 15 45.140 4.485 -3.277 1.00 0.00 C ATOM 226 ND1 HIS A 15 43.932 4.787 -3.885 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.388 3.167 -3.571 1.00 0.00 C ATOM 228 CE1 HIS A 15 43.502 3.676 -4.509 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.352 2.658 -4.349 1.00 0.00 N ATOM 0 H HIS A 15 45.448 7.641 -0.552 1.00 0.00 H new ATOM 0 HA HIS A 15 44.282 5.748 -1.085 1.00 0.00 H new ATOM 0 HB2 HIS A 15 45.862 6.477 -2.983 1.00 0.00 H new ATOM 0 HB3 HIS A 15 46.973 5.227 -2.461 1.00 0.00 H new ATOM 0 HD2 HIS A 15 46.255 2.610 -3.248 1.00 0.00 H new ATOM 0 HE1 HIS A 15 42.582 3.614 -5.071 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.261 1.711 -4.718 1.00 0.00 H new ATOM 237 N ILE A 16 45.911 4.421 0.965 1.00 0.00 N ATOM 238 CA ILE A 16 46.218 3.293 1.808 1.00 0.00 C ATOM 239 C ILE A 16 46.737 3.783 3.111 1.00 0.00 C ATOM 240 O ILE A 16 46.217 3.481 4.185 1.00 0.00 O ATOM 241 CB ILE A 16 47.212 2.271 1.149 1.00 0.00 C ATOM 242 CG1 ILE A 16 47.698 1.266 2.220 1.00 0.00 C ATOM 243 CG2 ILE A 16 48.448 2.978 0.517 1.00 0.00 C ATOM 244 CD1 ILE A 16 48.384 0.048 1.570 1.00 0.00 C ATOM 0 H ILE A 16 45.918 5.315 1.456 1.00 0.00 H new ATOM 0 HA ILE A 16 45.293 2.738 1.961 1.00 0.00 H new ATOM 0 HB ILE A 16 46.676 1.757 0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 16 48.394 1.760 2.897 1.00 0.00 H new ATOM 0 HG13 ILE A 16 46.852 0.933 2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.107 2.231 0.074 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.115 3.672 -0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 16 48.988 3.526 1.289 1.00 0.00 H new ATOM 0 HD11 ILE A 16 48.715 -0.641 2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 16 47.678 -0.459 0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.245 0.382 0.990 1.00 0.00 H new ATOM 256 N GLY A 17 47.706 4.594 2.982 1.00 0.00 N ATOM 257 CA GLY A 17 48.283 5.237 4.120 1.00 0.00 C ATOM 258 C GLY A 17 47.244 6.187 4.652 1.00 0.00 C ATOM 259 O GLY A 17 47.337 6.675 5.779 1.00 0.00 O ATOM 0 H GLY A 17 48.133 4.842 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.563 4.505 4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.191 5.772 3.843 1.00 0.00 H new ATOM 263 N HIS A 18 46.200 6.405 3.825 1.00 0.00 N ATOM 264 CA HIS A 18 45.084 7.260 4.229 1.00 0.00 C ATOM 265 C HIS A 18 44.054 6.373 4.922 1.00 0.00 C ATOM 266 O HIS A 18 43.364 6.803 5.847 1.00 0.00 O ATOM 267 CB HIS A 18 44.457 7.961 2.993 1.00 0.00 C ATOM 268 CG HIS A 18 44.883 9.409 2.924 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.078 9.855 3.467 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.282 10.517 2.381 1.00 0.00 C ATOM 271 CE1 HIS A 18 46.157 11.180 3.241 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.088 11.635 2.583 1.00 0.00 N ATOM 0 H HIS A 18 46.114 6.005 2.891 1.00 0.00 H new ATOM 0 HA HIS A 18 45.430 8.042 4.905 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.761 7.444 2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.370 7.899 3.047 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.328 10.521 1.874 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.984 11.799 3.554 1.00 0.00 H new ATOM 0 HE2 HIS A 18 44.902 12.594 2.291 1.00 0.00 H new ATOM 280 N ALA A 19 43.967 5.126 4.463 1.00 0.00 N ATOM 281 CA ALA A 19 43.024 4.177 5.047 1.00 0.00 C ATOM 282 C ALA A 19 43.327 2.762 4.568 1.00 0.00 C ATOM 283 O ALA A 19 43.749 1.903 5.344 1.00 0.00 O ATOM 284 CB ALA A 19 41.603 4.560 4.659 1.00 0.00 C ATOM 0 H ALA A 19 44.530 4.753 3.699 1.00 0.00 H new ATOM 0 HA ALA A 19 43.123 4.207 6.132 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.902 3.849 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.382 5.562 5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.505 4.544 3.574 1.00 0.00 H new ATOM 290 N ALA A 20 43.104 2.536 3.286 1.00 0.00 N ATOM 291 CA ALA A 20 43.342 1.236 2.679 1.00 0.00 C ATOM 292 C ALA A 20 43.217 1.370 1.172 1.00 0.00 C ATOM 293 O ALA A 20 43.732 0.550 0.412 1.00 0.00 O ATOM 294 CB ALA A 20 42.330 0.226 3.202 1.00 0.00 C ATOM 0 H ALA A 20 42.755 3.243 2.638 1.00 0.00 H new ATOM 0 HA ALA A 20 44.342 0.886 2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 20 42.515 -0.745 2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 20 42.428 0.140 4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 20 41.322 0.559 2.954 1.00 0.00 H new ATOM 300 N VAL A 21 42.521 2.427 0.753 1.00 0.00 N ATOM 301 CA VAL A 21 42.308 2.704 -0.664 1.00 0.00 C ATOM 302 C VAL A 21 42.132 4.207 -0.883 1.00 0.00 C ATOM 303 O VAL A 21 42.284 4.689 -2.002 1.00 0.00 O ATOM 304 CB VAL A 21 41.047 1.982 -1.188 1.00 0.00 C ATOM 305 CG1 VAL A 21 40.872 2.274 -2.684 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.192 0.470 -0.969 1.00 0.00 C ATOM 0 H VAL A 21 42.094 3.108 1.381 1.00 0.00 H new ATOM 0 HA VAL A 21 43.181 2.342 -1.207 1.00 0.00 H new ATOM 0 HB VAL A 21 40.172 2.342 -0.646 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.982 1.764 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.763 3.348 -2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 21 41.746 1.918 -3.229 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.302 -0.038 -1.339 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.067 0.107 -1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.310 0.266 0.095 1.00 0.00 H new ATOM 316 N ASN A 22 41.821 4.934 0.202 1.00 0.00 N ATOM 317 CA ASN A 22 41.617 6.389 0.142 1.00 0.00 C ATOM 318 C ASN A 22 40.953 6.880 1.433 1.00 0.00 C ATOM 319 O ASN A 22 41.273 7.958 1.934 1.00 0.00 O ATOM 320 CB ASN A 22 40.727 6.762 -1.066 1.00 0.00 C ATOM 321 CG ASN A 22 40.156 8.180 -0.912 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.851 9.154 -1.122 1.00 0.00 O ATOM 323 ND2 ASN A 22 38.911 8.334 -0.552 1.00 0.00 N ATOM 0 H ASN A 22 41.705 4.536 1.134 1.00 0.00 H new ATOM 0 HA ASN A 22 42.590 6.867 0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.310 6.699 -1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.911 6.045 -1.156 1.00 0.00 H new ATOM 0 HD21 ASN A 22 38.523 9.271 -0.447 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.326 7.517 -0.375 1.00 0.00 H new ATOM 330 N HIS A 23 40.009 6.097 1.947 1.00 0.00 N ATOM 331 CA HIS A 23 39.287 6.480 3.160 1.00 0.00 C ATOM 332 C HIS A 23 38.621 5.276 3.810 1.00 0.00 C ATOM 333 O HIS A 23 37.859 4.553 3.171 1.00 0.00 O ATOM 334 CB HIS A 23 38.222 7.522 2.817 1.00 0.00 C ATOM 335 CG HIS A 23 37.287 6.963 1.776 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.697 6.028 0.838 1.00 0.00 N ATOM 337 CD2 HIS A 23 35.960 7.200 1.515 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.634 5.740 0.063 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.550 6.426 0.432 1.00 0.00 N ATOM 0 H HIS A 23 39.727 5.202 1.548 1.00 0.00 H new ATOM 0 HA HIS A 23 40.007 6.897 3.864 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.664 7.795 3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.694 8.431 2.446 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.330 7.883 2.066 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.656 5.039 -0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.621 6.391 0.011 1.00 0.00 H new ATOM 347 N TYR A 24 38.904 5.082 5.094 1.00 0.00 N ATOM 348 CA TYR A 24 38.313 3.977 5.831 1.00 0.00 C ATOM 349 C TYR A 24 36.816 4.206 5.963 1.00 0.00 C ATOM 350 O TYR A 24 36.084 3.356 6.468 1.00 0.00 O ATOM 351 CB TYR A 24 38.946 3.871 7.220 1.00 0.00 C ATOM 352 CG TYR A 24 38.328 2.715 7.971 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.229 2.937 8.830 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.850 1.414 7.816 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.652 1.857 9.533 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.273 0.332 8.518 1.00 0.00 C ATOM 357 CZ TYR A 24 37.175 0.554 9.377 1.00 0.00 C ATOM 358 OH TYR A 24 36.689 -0.478 10.153 1.00 0.00 O ATOM 0 H TYR A 24 39.533 5.671 5.639 1.00 0.00 H new ATOM 0 HA TYR A 24 38.495 3.047 5.292 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.023 3.726 7.130 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.795 4.799 7.772 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.830 3.933 8.949 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.691 1.245 7.160 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.811 2.027 10.190 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.672 -0.664 8.397 1.00 0.00 H new ATOM 0 HH TYR A 24 37.154 -1.309 9.921 1.00 0.00 H new ATOM 368 N LEU A 25 36.372 5.371 5.498 1.00 0.00 N ATOM 369 CA LEU A 25 34.955 5.720 5.560 1.00 0.00 C ATOM 370 C LEU A 25 34.177 4.989 4.469 1.00 0.00 C ATOM 371 O LEU A 25 33.093 4.460 4.714 1.00 0.00 O ATOM 372 CB LEU A 25 34.778 7.234 5.391 1.00 0.00 C ATOM 373 CG LEU A 25 35.788 7.982 6.269 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.540 9.488 6.145 1.00 0.00 C ATOM 375 CD2 LEU A 25 35.632 7.551 7.737 1.00 0.00 C ATOM 0 H LEU A 25 36.967 6.084 5.077 1.00 0.00 H new ATOM 0 HA LEU A 25 34.568 5.418 6.533 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.918 7.510 4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 25 33.763 7.522 5.664 1.00 0.00 H new ATOM 0 HG LEU A 25 36.800 7.746 5.939 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.255 10.027 6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 25 35.662 9.792 5.105 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.527 9.718 6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.354 8.088 8.353 1.00 0.00 H new ATOM 0 HD22 LEU A 25 34.622 7.780 8.078 1.00 0.00 H new ATOM 0 HD23 LEU A 25 35.809 6.479 7.822 1.00 0.00 H new TER 387 LEU A 25