USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 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+ -96:sc= 0.036 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0176 USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= -0.0458 (180deg=-0.438) USER MOD Single : A 8 HIS : no HD1:sc= -0.863 X(o=-0.86,f=-1.3) USER MOD Single : A 11 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.785 K(o=-0.79,f=-2.3!) USER MOD Single : A 18 HIS : no HE2:sc= -1.7 K(o=-1.7,f=-3.1) USER MOD Single : A 22 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.1!) USER MOD Single : A 23 HIS : no HD1:sc= -3.35! C(o=-3.3!,f=-7.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 61.669 16.094 7.228 1.00 0.00 N ATOM 2 CA GLY A 1 61.402 15.948 5.810 1.00 0.00 C ATOM 3 C GLY A 1 62.001 17.081 5.000 1.00 0.00 C ATOM 4 O GLY A 1 62.228 18.174 5.517 1.00 0.00 O ATOM 0 H1 GLY A 1 62.506 15.533 7.483 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.844 17.096 7.447 1.00 0.00 H new ATOM 0 H3 GLY A 1 60.849 15.759 7.772 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.808 14.999 5.461 1.00 0.00 H new ATOM 0 HA3 GLY A 1 60.325 15.914 5.645 1.00 0.00 H new ATOM 10 N TRP A 2 62.259 16.816 3.723 1.00 0.00 N ATOM 11 CA TRP A 2 62.837 17.828 2.844 1.00 0.00 C ATOM 12 C TRP A 2 61.796 18.882 2.480 1.00 0.00 C ATOM 13 O TRP A 2 60.694 18.895 3.028 1.00 0.00 O ATOM 14 CB TRP A 2 63.369 17.171 1.568 1.00 0.00 C ATOM 15 CG TRP A 2 64.381 16.131 1.927 1.00 0.00 C ATOM 16 CD1 TRP A 2 65.652 16.387 2.320 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.232 14.682 1.932 1.00 0.00 C ATOM 18 NE1 TRP A 2 66.296 15.186 2.566 1.00 0.00 N ATOM 19 CE2 TRP A 2 65.467 14.105 2.344 1.00 0.00 C ATOM 20 CE3 TRP A 2 63.155 13.812 1.622 1.00 0.00 C ATOM 21 CZ2 TRP A 2 65.630 12.712 2.445 1.00 0.00 C ATOM 22 CZ3 TRP A 2 63.314 12.410 1.723 1.00 0.00 C ATOM 23 CH2 TRP A 2 64.550 11.862 2.134 1.00 0.00 C ATOM 0 H TRP A 2 62.079 15.917 3.276 1.00 0.00 H new ATOM 0 HA TRP A 2 63.658 18.313 3.372 1.00 0.00 H new ATOM 0 HB2 TRP A 2 62.549 16.718 1.010 1.00 0.00 H new ATOM 0 HB3 TRP A 2 63.819 17.923 0.920 1.00 0.00 H new ATOM 0 HD1 TRP A 2 66.091 17.368 2.424 1.00 0.00 H new ATOM 0 HE1 TRP A 2 67.265 15.110 2.874 1.00 0.00 H new ATOM 0 HE3 TRP A 2 62.207 14.223 1.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.576 12.297 2.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 62.488 11.756 1.485 1.00 0.00 H new ATOM 0 HH2 TRP A 2 64.667 10.791 2.210 1.00 0.00 H new ATOM 34 N GLY A 3 62.155 19.764 1.545 1.00 0.00 N ATOM 35 CA GLY A 3 61.257 20.823 1.095 1.00 0.00 C ATOM 36 C GLY A 3 60.639 20.497 -0.249 1.00 0.00 C ATOM 37 O GLY A 3 60.267 21.392 -1.007 1.00 0.00 O ATOM 0 H GLY A 3 63.065 19.763 1.085 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.468 20.970 1.833 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.807 21.762 1.025 1.00 0.00 H new ATOM 41 N SER A 4 60.535 19.204 -0.544 1.00 0.00 N ATOM 42 CA SER A 4 59.961 18.750 -1.812 1.00 0.00 C ATOM 43 C SER A 4 58.724 19.567 -2.184 1.00 0.00 C ATOM 44 O SER A 4 58.106 20.203 -1.330 1.00 0.00 O ATOM 45 CB SER A 4 59.583 17.272 -1.710 1.00 0.00 C ATOM 46 OG SER A 4 60.684 16.542 -1.185 1.00 0.00 O ATOM 0 H SER A 4 60.839 18.452 0.074 1.00 0.00 H new ATOM 0 HA SER A 4 60.711 18.888 -2.591 1.00 0.00 H new ATOM 0 HB2 SER A 4 58.711 17.151 -1.067 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.310 16.886 -2.692 1.00 0.00 H new ATOM 0 HG SER A 4 60.445 15.594 -1.116 1.00 0.00 H new ATOM 52 N ILE A 5 58.372 19.544 -3.467 1.00 0.00 N ATOM 53 CA ILE A 5 57.210 20.285 -3.954 1.00 0.00 C ATOM 54 C ILE A 5 55.918 19.542 -3.615 1.00 0.00 C ATOM 55 O ILE A 5 55.121 19.230 -4.500 1.00 0.00 O ATOM 56 CB ILE A 5 57.287 20.479 -5.485 1.00 0.00 C ATOM 57 CG1 ILE A 5 57.609 19.128 -6.149 1.00 0.00 C ATOM 58 CG2 ILE A 5 58.389 21.494 -5.818 1.00 0.00 C ATOM 59 CD1 ILE A 5 57.426 19.217 -7.672 1.00 0.00 C ATOM 0 H ILE A 5 58.872 19.022 -4.187 1.00 0.00 H new ATOM 0 HA ILE A 5 57.211 21.259 -3.465 1.00 0.00 H new ATOM 0 HB ILE A 5 56.333 20.851 -5.858 1.00 0.00 H new ATOM 0 HG12 ILE A 5 58.634 18.837 -5.917 1.00 0.00 H new ATOM 0 HG13 ILE A 5 56.958 18.353 -5.744 1.00 0.00 H new ATOM 0 HG21 ILE A 5 58.443 21.631 -6.898 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.161 22.448 -5.342 1.00 0.00 H new ATOM 0 HG23 ILE A 5 59.347 21.125 -5.450 1.00 0.00 H new ATOM 0 HD11 ILE A 5 57.658 18.252 -8.123 1.00 0.00 H new ATOM 0 HD12 ILE A 5 56.394 19.485 -7.899 1.00 0.00 H new ATOM 0 HD13 ILE A 5 58.096 19.977 -8.075 1.00 0.00 H new ATOM 71 N PHE A 6 55.718 19.267 -2.331 1.00 0.00 N ATOM 72 CA PHE A 6 54.518 18.563 -1.889 1.00 0.00 C ATOM 73 C PHE A 6 54.375 17.235 -2.626 1.00 0.00 C ATOM 74 O PHE A 6 53.358 16.979 -3.270 1.00 0.00 O ATOM 75 CB PHE A 6 53.280 19.424 -2.142 1.00 0.00 C ATOM 76 CG PHE A 6 53.466 20.778 -1.496 1.00 0.00 C ATOM 77 CD1 PHE A 6 53.808 21.902 -2.284 1.00 0.00 C ATOM 78 CD2 PHE A 6 53.298 20.922 -0.102 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.979 23.165 -1.677 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.470 22.186 0.505 1.00 0.00 C ATOM 81 CZ PHE A 6 53.810 23.307 -0.282 1.00 0.00 C ATOM 0 H PHE A 6 56.364 19.518 -1.583 1.00 0.00 H new ATOM 0 HA PHE A 6 54.609 18.367 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.118 19.540 -3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.395 18.934 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.938 21.794 -3.351 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.038 20.065 0.501 1.00 0.00 H new ATOM 0 HE1 PHE A 6 54.239 24.023 -2.279 1.00 0.00 H new ATOM 0 HE2 PHE A 6 53.341 22.294 1.572 1.00 0.00 H new ATOM 0 HZ PHE A 6 53.941 24.273 0.182 1.00 0.00 H new ATOM 91 N LYS A 7 55.406 16.393 -2.524 1.00 0.00 N ATOM 92 CA LYS A 7 55.409 15.079 -3.180 1.00 0.00 C ATOM 93 C LYS A 7 55.605 13.976 -2.145 1.00 0.00 C ATOM 94 O LYS A 7 54.875 12.984 -2.133 1.00 0.00 O ATOM 95 CB LYS A 7 56.546 15.021 -4.213 1.00 0.00 C ATOM 96 CG LYS A 7 56.396 13.776 -5.120 1.00 0.00 C ATOM 97 CD LYS A 7 55.453 14.070 -6.298 1.00 0.00 C ATOM 98 CE LYS A 7 55.451 12.877 -7.256 1.00 0.00 C ATOM 99 NZ LYS A 7 56.772 12.786 -7.939 1.00 0.00 N ATOM 0 H LYS A 7 56.252 16.597 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 7 54.452 14.931 -3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.537 15.925 -4.822 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.508 14.991 -3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 7 57.373 13.475 -5.497 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.008 12.940 -4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.444 14.259 -5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 7 55.776 14.970 -6.821 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.249 11.957 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.656 12.990 -7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 56.669 12.249 -8.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 57.119 13.743 -8.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 57.451 12.302 -7.318 1.00 0.00 H new ATOM 113 N HIS A 8 56.596 14.157 -1.275 1.00 0.00 N ATOM 114 CA HIS A 8 56.886 13.173 -0.234 1.00 0.00 C ATOM 115 C HIS A 8 55.925 13.335 0.941 1.00 0.00 C ATOM 116 O HIS A 8 56.332 13.263 2.100 1.00 0.00 O ATOM 117 CB HIS A 8 58.324 13.346 0.257 1.00 0.00 C ATOM 118 CG HIS A 8 58.648 12.266 1.252 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.082 11.003 1.183 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.477 12.245 2.347 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.574 10.282 2.206 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.427 10.991 2.947 1.00 0.00 N ATOM 0 H HIS A 8 57.209 14.972 -1.270 1.00 0.00 H new ATOM 0 HA HIS A 8 56.761 12.176 -0.657 1.00 0.00 H new ATOM 0 HB2 HIS A 8 59.015 13.299 -0.585 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.447 14.327 0.716 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.076 13.075 2.690 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.310 9.253 2.404 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.934 10.680 3.776 1.00 0.00 H new ATOM 130 N GLY A 9 54.650 13.554 0.635 1.00 0.00 N ATOM 131 CA GLY A 9 53.651 13.723 1.674 1.00 0.00 C ATOM 132 C GLY A 9 52.260 13.925 1.104 1.00 0.00 C ATOM 133 O GLY A 9 51.265 13.827 1.822 1.00 0.00 O ATOM 0 H GLY A 9 54.290 13.618 -0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.652 12.847 2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 9 53.916 14.579 2.294 1.00 0.00 H new ATOM 137 N ARG A 10 52.190 14.205 -0.199 1.00 0.00 N ATOM 138 CA ARG A 10 50.906 14.420 -0.874 1.00 0.00 C ATOM 139 C ARG A 10 50.450 13.128 -1.539 1.00 0.00 C ATOM 140 O ARG A 10 49.355 13.048 -2.096 1.00 0.00 O ATOM 141 CB ARG A 10 51.050 15.537 -1.923 1.00 0.00 C ATOM 142 CG ARG A 10 49.669 16.087 -2.309 1.00 0.00 C ATOM 143 CD ARG A 10 49.835 17.256 -3.284 1.00 0.00 C ATOM 144 NE ARG A 10 48.543 17.986 -3.406 1.00 0.00 N ATOM 145 CZ ARG A 10 48.095 18.690 -2.402 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.861 18.916 -1.370 1.00 0.00 N ATOM 147 NH2 ARG A 10 46.881 19.169 -2.430 1.00 0.00 N ATOM 0 H ARG A 10 53.004 14.288 -0.807 1.00 0.00 H new ATOM 0 HA ARG A 10 50.159 14.720 -0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.671 16.340 -1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.556 15.151 -2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.069 15.301 -2.767 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.136 16.417 -1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.615 17.931 -2.930 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.151 16.888 -4.260 1.00 0.00 H new ATOM 0 HE ARG A 10 48.008 17.936 -4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.810 18.543 -1.348 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.511 19.466 -0.586 1.00 0.00 H new ATOM 0 HH21 ARG A 10 46.282 18.993 -3.237 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.532 19.719 -1.645 1.00 0.00 H new ATOM 161 N HIS A 11 51.300 12.113 -1.457 1.00 0.00 N ATOM 162 CA HIS A 11 50.991 10.808 -2.035 1.00 0.00 C ATOM 163 C HIS A 11 51.665 9.724 -1.249 1.00 0.00 C ATOM 164 O HIS A 11 52.757 9.915 -0.717 1.00 0.00 O ATOM 165 CB HIS A 11 51.412 10.747 -3.505 1.00 0.00 C ATOM 166 CG HIS A 11 50.862 9.496 -4.135 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.567 9.425 -4.626 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.417 8.260 -4.358 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.387 8.185 -5.115 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.484 7.434 -4.978 1.00 0.00 N ATOM 0 H HIS A 11 52.209 12.166 -0.997 1.00 0.00 H new ATOM 0 HA HIS A 11 49.912 10.658 -1.988 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.045 11.625 -4.036 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.499 10.758 -3.583 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.424 7.973 -4.093 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.468 7.838 -5.564 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.610 6.464 -5.266 1.00 0.00 H new ATOM 178 N ALA A 12 50.945 8.607 -1.168 1.00 0.00 N ATOM 179 CA ALA A 12 51.342 7.416 -0.422 1.00 0.00 C ATOM 180 C ALA A 12 51.243 7.686 1.047 1.00 0.00 C ATOM 181 O ALA A 12 50.752 6.867 1.818 1.00 0.00 O ATOM 182 CB ALA A 12 52.693 7.122 -0.664 1.00 0.00 C ATOM 0 H ALA A 12 50.043 8.503 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 12 50.692 6.598 -0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.978 6.232 -0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.841 6.942 -1.729 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.311 7.963 -0.349 1.00 0.00 H new ATOM 188 N ALA A 13 51.487 8.971 1.389 1.00 0.00 N ATOM 189 CA ALA A 13 51.098 9.371 2.687 1.00 0.00 C ATOM 190 C ALA A 13 49.606 9.119 2.473 1.00 0.00 C ATOM 191 O ALA A 13 48.745 9.302 3.333 1.00 0.00 O ATOM 192 CB ALA A 13 51.405 10.839 2.953 1.00 0.00 C ATOM 0 H ALA A 13 51.925 9.681 0.802 1.00 0.00 H new ATOM 0 HA ALA A 13 51.576 8.877 3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.088 11.100 3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.477 11.010 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.870 11.459 2.234 1.00 0.00 H new ATOM 198 N LYS A 14 49.401 8.597 1.197 1.00 0.00 N ATOM 199 CA LYS A 14 48.100 8.182 0.680 1.00 0.00 C ATOM 200 C LYS A 14 48.065 6.691 0.378 1.00 0.00 C ATOM 201 O LYS A 14 48.974 5.964 0.718 1.00 0.00 O ATOM 202 CB LYS A 14 47.941 8.886 -0.650 1.00 0.00 C ATOM 203 CG LYS A 14 46.476 8.872 -1.174 1.00 0.00 C ATOM 204 CD LYS A 14 46.131 10.216 -1.835 1.00 0.00 C ATOM 205 CE LYS A 14 44.748 10.127 -2.480 1.00 0.00 C ATOM 206 NZ LYS A 14 44.306 11.487 -2.897 1.00 0.00 N ATOM 0 H LYS A 14 50.159 8.468 0.527 1.00 0.00 H new ATOM 0 HA LYS A 14 47.327 8.415 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.276 9.919 -0.551 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.589 8.410 -1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.348 8.062 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.790 8.678 -0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.147 11.013 -1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.879 10.466 -2.587 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.780 9.463 -3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.033 9.701 -1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.365 11.427 -3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.260 12.108 -2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.984 11.877 -3.583 1.00 0.00 H new ATOM 220 N HIS A 15 46.996 6.276 -0.318 1.00 0.00 N ATOM 221 CA HIS A 15 46.801 4.886 -0.742 1.00 0.00 C ATOM 222 C HIS A 15 47.362 3.904 0.269 1.00 0.00 C ATOM 223 O HIS A 15 47.620 2.750 -0.060 1.00 0.00 O ATOM 224 CB HIS A 15 47.473 4.657 -2.099 1.00 0.00 C ATOM 225 CG HIS A 15 46.743 5.435 -3.161 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.511 6.025 -2.928 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.058 5.726 -4.467 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.131 6.634 -4.067 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.038 6.482 -5.036 1.00 0.00 N ATOM 0 H HIS A 15 46.241 6.900 -0.603 1.00 0.00 H new ATOM 0 HA HIS A 15 45.728 4.714 -0.821 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.516 4.970 -2.057 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.468 3.595 -2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 15 47.960 5.415 -4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.206 7.179 -4.183 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.992 6.843 -5.989 1.00 0.00 H new ATOM 237 N ILE A 16 47.539 4.384 1.493 1.00 0.00 N ATOM 238 CA ILE A 16 48.060 3.584 2.569 1.00 0.00 C ATOM 239 C ILE A 16 48.281 4.438 3.763 1.00 0.00 C ATOM 240 O ILE A 16 47.875 4.118 4.881 1.00 0.00 O ATOM 241 CB ILE A 16 49.345 2.797 2.174 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.023 2.227 3.445 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.343 3.715 1.417 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.021 1.105 3.094 1.00 0.00 C ATOM 0 H ILE A 16 47.321 5.345 1.758 1.00 0.00 H new ATOM 0 HA ILE A 16 47.317 2.823 2.809 1.00 0.00 H new ATOM 0 HB ILE A 16 49.058 1.978 1.515 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.543 3.027 3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.262 1.841 4.123 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.233 3.144 1.151 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.872 4.095 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.626 4.551 2.057 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.479 0.727 4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.495 0.295 2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.795 1.500 2.436 1.00 0.00 H new ATOM 256 N GLY A 17 48.825 5.557 3.491 1.00 0.00 N ATOM 257 CA GLY A 17 49.002 6.544 4.509 1.00 0.00 C ATOM 258 C GLY A 17 47.642 7.152 4.723 1.00 0.00 C ATOM 259 O GLY A 17 47.390 7.837 5.714 1.00 0.00 O ATOM 0 H GLY A 17 49.163 5.826 2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.380 6.096 5.428 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.725 7.299 4.201 1.00 0.00 H new ATOM 263 N HIS A 18 46.733 6.848 3.766 1.00 0.00 N ATOM 264 CA HIS A 18 45.349 7.328 3.848 1.00 0.00 C ATOM 265 C HIS A 18 44.473 6.253 4.500 1.00 0.00 C ATOM 266 O HIS A 18 43.668 6.563 5.375 1.00 0.00 O ATOM 267 CB HIS A 18 44.807 7.672 2.434 1.00 0.00 C ATOM 268 CG HIS A 18 44.940 9.152 2.158 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.910 9.934 2.765 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.229 10.001 1.346 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.759 11.192 2.313 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.749 11.289 1.446 1.00 0.00 N ATOM 0 H HIS A 18 46.937 6.281 2.943 1.00 0.00 H new ATOM 0 HA HIS A 18 45.324 8.233 4.455 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.355 7.106 1.681 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.761 7.375 2.358 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.611 9.614 3.433 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.394 9.714 0.725 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.380 12.023 2.615 1.00 0.00 H new ATOM 280 N ALA A 19 44.632 4.993 4.068 1.00 0.00 N ATOM 281 CA ALA A 19 43.836 3.891 4.626 1.00 0.00 C ATOM 282 C ALA A 19 43.965 2.643 3.752 1.00 0.00 C ATOM 283 O ALA A 19 43.194 1.695 3.900 1.00 0.00 O ATOM 284 CB ALA A 19 42.354 4.299 4.730 1.00 0.00 C ATOM 0 H ALA A 19 45.295 4.715 3.344 1.00 0.00 H new ATOM 0 HA ALA A 19 44.215 3.667 5.623 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.777 3.472 5.145 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.261 5.169 5.380 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.974 4.545 3.738 1.00 0.00 H new ATOM 290 N ALA A 20 44.926 2.654 2.838 1.00 0.00 N ATOM 291 CA ALA A 20 45.123 1.518 1.944 1.00 0.00 C ATOM 292 C ALA A 20 43.860 1.297 1.122 1.00 0.00 C ATOM 293 O ALA A 20 43.738 0.314 0.391 1.00 0.00 O ATOM 294 CB ALA A 20 45.461 0.268 2.748 1.00 0.00 C ATOM 0 H ALA A 20 45.576 3.427 2.696 1.00 0.00 H new ATOM 0 HA ALA A 20 45.955 1.727 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.606 -0.573 2.070 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.376 0.437 3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.644 0.044 3.434 1.00 0.00 H new ATOM 300 N VAL A 21 42.921 2.232 1.258 1.00 0.00 N ATOM 301 CA VAL A 21 41.648 2.173 0.544 1.00 0.00 C ATOM 302 C VAL A 21 41.187 3.589 0.214 1.00 0.00 C ATOM 303 O VAL A 21 40.228 3.771 -0.531 1.00 0.00 O ATOM 304 CB VAL A 21 40.567 1.490 1.410 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.264 1.339 0.607 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.069 0.108 1.853 1.00 0.00 C ATOM 0 H VAL A 21 43.021 3.047 1.863 1.00 0.00 H new ATOM 0 HA VAL A 21 41.791 1.596 -0.369 1.00 0.00 H new ATOM 0 HB VAL A 21 40.368 2.104 2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.508 0.856 1.227 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.908 2.323 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.450 0.730 -0.278 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.308 -0.377 2.465 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.272 -0.504 0.974 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.983 0.222 2.435 1.00 0.00 H new ATOM 316 N ASN A 22 41.897 4.571 0.795 1.00 0.00 N ATOM 317 CA ASN A 22 41.620 6.013 0.620 1.00 0.00 C ATOM 318 C ASN A 22 40.922 6.565 1.857 1.00 0.00 C ATOM 319 O ASN A 22 41.152 7.705 2.258 1.00 0.00 O ATOM 320 CB ASN A 22 40.751 6.304 -0.617 1.00 0.00 C ATOM 321 CG ASN A 22 40.808 7.800 -0.945 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.910 8.625 -0.059 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.744 8.185 -2.191 1.00 0.00 N ATOM 0 H ASN A 22 42.691 4.386 1.408 1.00 0.00 H new ATOM 0 HA ASN A 22 42.583 6.502 0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.105 5.721 -1.468 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.721 6.002 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.780 9.178 -2.420 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.658 7.493 -2.935 1.00 0.00 H new ATOM 330 N HIS A 23 40.067 5.745 2.451 1.00 0.00 N ATOM 331 CA HIS A 23 39.328 6.149 3.642 1.00 0.00 C ATOM 332 C HIS A 23 38.582 4.957 4.233 1.00 0.00 C ATOM 333 O HIS A 23 37.639 4.443 3.629 1.00 0.00 O ATOM 334 CB HIS A 23 38.332 7.254 3.287 1.00 0.00 C ATOM 335 CG HIS A 23 37.489 6.812 2.121 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.750 5.644 1.421 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.388 7.369 1.521 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.827 5.539 0.448 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.972 6.564 0.465 1.00 0.00 N ATOM 0 H HIS A 23 39.867 4.798 2.130 1.00 0.00 H new ATOM 0 HA HIS A 23 40.036 6.524 4.381 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.698 7.476 4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.864 8.172 3.038 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.916 8.292 1.823 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.783 4.725 -0.260 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.183 6.723 -0.162 1.00 0.00 H new ATOM 347 N TYR A 24 39.009 4.516 5.412 1.00 0.00 N ATOM 348 CA TYR A 24 38.370 3.380 6.066 1.00 0.00 C ATOM 349 C TYR A 24 36.922 3.710 6.425 1.00 0.00 C ATOM 350 O TYR A 24 36.201 2.872 6.968 1.00 0.00 O ATOM 351 CB TYR A 24 39.153 2.989 7.328 1.00 0.00 C ATOM 352 CG TYR A 24 38.986 4.048 8.398 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.051 3.858 9.440 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.766 5.224 8.355 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.897 4.844 10.438 1.00 0.00 C ATOM 356 CE2 TYR A 24 39.609 6.211 9.352 1.00 0.00 C ATOM 357 CZ TYR A 24 38.675 6.021 10.394 1.00 0.00 C ATOM 358 OH TYR A 24 38.561 6.961 11.397 1.00 0.00 O ATOM 0 H TYR A 24 39.787 4.924 5.930 1.00 0.00 H new ATOM 0 HA TYR A 24 38.370 2.538 5.374 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.800 2.027 7.700 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.209 2.869 7.087 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.454 2.958 9.473 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.482 5.368 7.560 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.184 4.698 11.236 1.00 0.00 H new ATOM 0 HE2 TYR A 24 40.204 7.112 9.318 1.00 0.00 H new ATOM 0 HH TYR A 24 39.167 7.709 11.214 1.00 0.00 H new ATOM 368 N LEU A 25 36.506 4.933 6.116 1.00 0.00 N ATOM 369 CA LEU A 25 35.143 5.364 6.409 1.00 0.00 C ATOM 370 C LEU A 25 34.155 4.681 5.467 1.00 0.00 C ATOM 371 O LEU A 25 33.105 4.201 5.894 1.00 0.00 O ATOM 372 CB LEU A 25 35.028 6.887 6.263 1.00 0.00 C ATOM 373 CG LEU A 25 36.226 7.574 6.930 1.00 0.00 C ATOM 374 CD1 LEU A 25 36.082 9.091 6.782 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.277 7.206 8.421 1.00 0.00 C ATOM 0 H LEU A 25 37.088 5.640 5.666 1.00 0.00 H new ATOM 0 HA LEU A 25 34.905 5.083 7.435 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.986 7.156 5.208 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.100 7.234 6.718 1.00 0.00 H new ATOM 0 HG LEU A 25 37.147 7.242 6.450 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.931 9.585 7.254 1.00 0.00 H new ATOM 0 HD12 LEU A 25 36.053 9.352 5.724 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.159 9.417 7.262 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.130 7.698 8.888 1.00 0.00 H new ATOM 0 HD22 LEU A 25 35.358 7.533 8.908 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.378 6.126 8.526 1.00 0.00 H new TER 387 LEU A 25