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 Set 1.1: A 4 SER OG : rot 158:sc= 0.986 USER MOD Set 1.2: A 8 HIS : no HD1:sc= -1.36 K(o=-0.38,f=-8!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 154:sc= -0.61 (180deg=-1.3) USER MOD Single : A 11 HIS : no HD1:sc= -0.246 K(o=-0.25,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.027 (180deg=-0.304) USER MOD Single : A 15 HIS : no HD1:sc= -0.7 X(o=-0.7,f=-0.78) USER MOD Single : A 18 HIS : no HD1:sc= -1.94 X(o=-1.9,f=-2.4) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.909 F(o=-1.8!,f=-0.91) USER MOD Single : A 23 HIS : no HD1:sc= -0.449! C(o=-0.45!,f=-3.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 66.966 17.417 -0.956 1.00 0.00 N ATOM 2 CA GLY A 1 67.426 17.127 -2.301 1.00 0.00 C ATOM 3 C GLY A 1 67.448 15.636 -2.582 1.00 0.00 C ATOM 4 O GLY A 1 68.265 14.902 -2.025 1.00 0.00 O ATOM 0 H1 GLY A 1 66.965 18.446 -0.804 1.00 0.00 H new ATOM 0 H2 GLY A 1 66.002 17.048 -0.832 1.00 0.00 H new ATOM 0 H3 GLY A 1 67.601 16.965 -0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 66.776 17.623 -3.022 1.00 0.00 H new ATOM 0 HA3 GLY A 1 68.426 17.537 -2.439 1.00 0.00 H new ATOM 10 N TRP A 2 66.547 15.190 -3.451 1.00 0.00 N ATOM 11 CA TRP A 2 66.471 13.775 -3.800 1.00 0.00 C ATOM 12 C TRP A 2 65.564 13.573 -5.008 1.00 0.00 C ATOM 13 O TRP A 2 65.993 13.055 -6.039 1.00 0.00 O ATOM 14 CB TRP A 2 65.934 12.972 -2.614 1.00 0.00 C ATOM 15 CG TRP A 2 66.033 11.511 -2.915 1.00 0.00 C ATOM 16 CD1 TRP A 2 64.983 10.701 -3.189 1.00 0.00 C ATOM 17 CD2 TRP A 2 67.224 10.674 -2.976 1.00 0.00 C ATOM 18 NE1 TRP A 2 65.452 9.417 -3.416 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.825 9.345 -3.297 1.00 0.00 C ATOM 20 CE3 TRP A 2 68.606 10.932 -2.788 1.00 0.00 C ATOM 21 CZ2 TRP A 2 67.763 8.306 -3.427 1.00 0.00 C ATOM 22 CZ3 TRP A 2 69.554 9.889 -2.917 1.00 0.00 C ATOM 23 CH2 TRP A 2 69.133 8.579 -3.236 1.00 0.00 C ATOM 0 H TRP A 2 65.864 15.782 -3.924 1.00 0.00 H new ATOM 0 HA TRP A 2 67.473 13.425 -4.049 1.00 0.00 H new ATOM 0 HB2 TRP A 2 66.502 13.208 -1.714 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.897 13.244 -2.417 1.00 0.00 H new ATOM 0 HD1 TRP A 2 63.948 11.006 -3.225 1.00 0.00 H new ATOM 0 HE1 TRP A 2 64.855 8.622 -3.643 1.00 0.00 H new ATOM 0 HE3 TRP A 2 68.937 11.931 -2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 67.437 7.306 -3.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 70.604 10.096 -2.771 1.00 0.00 H new ATOM 0 HH2 TRP A 2 69.860 7.787 -3.334 1.00 0.00 H new ATOM 34 N GLY A 3 64.310 13.984 -4.871 1.00 0.00 N ATOM 35 CA GLY A 3 63.348 13.847 -5.949 1.00 0.00 C ATOM 36 C GLY A 3 61.930 14.065 -5.463 1.00 0.00 C ATOM 37 O GLY A 3 61.049 14.442 -6.234 1.00 0.00 O ATOM 0 H GLY A 3 63.939 14.414 -4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 3 63.578 14.565 -6.736 1.00 0.00 H new ATOM 0 HA3 GLY A 3 63.433 12.854 -6.389 1.00 0.00 H new ATOM 41 N SER A 4 61.714 13.826 -4.171 1.00 0.00 N ATOM 42 CA SER A 4 60.390 14.000 -3.573 1.00 0.00 C ATOM 43 C SER A 4 60.170 15.456 -3.177 1.00 0.00 C ATOM 44 O SER A 4 60.263 15.810 -2.002 1.00 0.00 O ATOM 45 CB SER A 4 60.259 13.110 -2.336 1.00 0.00 C ATOM 46 OG SER A 4 61.273 13.453 -1.401 1.00 0.00 O ATOM 0 H SER A 4 62.434 13.513 -3.520 1.00 0.00 H new ATOM 0 HA SER A 4 59.637 13.717 -4.309 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.275 13.237 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.348 12.061 -2.618 1.00 0.00 H new ATOM 0 HG SER A 4 60.999 13.172 -0.503 1.00 0.00 H new ATOM 52 N ILE A 5 59.873 16.297 -4.163 1.00 0.00 N ATOM 53 CA ILE A 5 59.640 17.713 -3.900 1.00 0.00 C ATOM 54 C ILE A 5 58.316 17.904 -3.163 1.00 0.00 C ATOM 55 O ILE A 5 58.150 18.854 -2.399 1.00 0.00 O ATOM 56 CB ILE A 5 59.601 18.519 -5.217 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.767 18.079 -6.112 1.00 0.00 C ATOM 58 CG2 ILE A 5 59.720 20.019 -4.913 1.00 0.00 C ATOM 59 CD1 ILE A 5 60.786 18.912 -7.399 1.00 0.00 C ATOM 0 H ILE A 5 59.789 16.026 -5.143 1.00 0.00 H new ATOM 0 HA ILE A 5 60.462 18.076 -3.283 1.00 0.00 H new ATOM 0 HB ILE A 5 58.656 18.334 -5.729 1.00 0.00 H new ATOM 0 HG12 ILE A 5 61.710 18.198 -5.579 1.00 0.00 H new ATOM 0 HG13 ILE A 5 60.670 17.021 -6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 5 59.692 20.583 -5.846 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.891 20.328 -4.277 1.00 0.00 H new ATOM 0 HG23 ILE A 5 60.662 20.213 -4.400 1.00 0.00 H new ATOM 0 HD11 ILE A 5 61.617 18.592 -8.027 1.00 0.00 H new ATOM 0 HD12 ILE A 5 59.849 18.771 -7.937 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.905 19.966 -7.148 1.00 0.00 H new ATOM 71 N PHE A 6 57.380 16.989 -3.397 1.00 0.00 N ATOM 72 CA PHE A 6 56.070 17.053 -2.752 1.00 0.00 C ATOM 73 C PHE A 6 55.410 15.677 -2.759 1.00 0.00 C ATOM 74 O PHE A 6 54.324 15.497 -2.211 1.00 0.00 O ATOM 75 CB PHE A 6 55.168 18.052 -3.481 1.00 0.00 C ATOM 76 CG PHE A 6 55.699 19.456 -3.281 1.00 0.00 C ATOM 77 CD1 PHE A 6 56.235 20.182 -4.372 1.00 0.00 C ATOM 78 CD2 PHE A 6 55.655 20.046 -1.998 1.00 0.00 C ATOM 79 CE1 PHE A 6 56.723 21.492 -4.177 1.00 0.00 C ATOM 80 CE2 PHE A 6 56.145 21.356 -1.805 1.00 0.00 C ATOM 81 CZ PHE A 6 56.680 22.079 -2.894 1.00 0.00 C ATOM 0 H PHE A 6 57.502 16.196 -4.027 1.00 0.00 H new ATOM 0 HA PHE A 6 56.210 17.380 -1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 6 55.130 17.815 -4.544 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.148 17.981 -3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 6 56.270 19.733 -5.354 1.00 0.00 H new ATOM 0 HD2 PHE A 6 55.246 19.495 -1.164 1.00 0.00 H new ATOM 0 HE1 PHE A 6 57.130 22.046 -5.010 1.00 0.00 H new ATOM 0 HE2 PHE A 6 56.111 21.806 -0.824 1.00 0.00 H new ATOM 0 HZ PHE A 6 57.056 23.080 -2.745 1.00 0.00 H new ATOM 91 N LYS A 7 56.075 14.707 -3.383 1.00 0.00 N ATOM 92 CA LYS A 7 55.544 13.347 -3.459 1.00 0.00 C ATOM 93 C LYS A 7 54.993 12.899 -2.106 1.00 0.00 C ATOM 94 O LYS A 7 53.783 12.910 -1.885 1.00 0.00 O ATOM 95 CB LYS A 7 56.644 12.380 -3.906 1.00 0.00 C ATOM 96 CG LYS A 7 56.074 10.962 -4.004 1.00 0.00 C ATOM 97 CD LYS A 7 57.059 10.052 -4.749 1.00 0.00 C ATOM 98 CE LYS A 7 58.407 10.020 -4.020 1.00 0.00 C ATOM 99 NZ LYS A 7 58.184 9.919 -2.549 1.00 0.00 N ATOM 0 H LYS A 7 56.977 14.836 -3.841 1.00 0.00 H new ATOM 0 HA LYS A 7 54.732 13.341 -4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.044 12.690 -4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.471 12.402 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.885 10.567 -3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.117 10.981 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.652 9.043 -4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.197 10.412 -5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.998 9.172 -4.366 1.00 0.00 H new ATOM 0 HE3 LYS A 7 58.976 10.921 -4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 59.009 9.469 -2.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 58.052 10.871 -2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 57.335 9.347 -2.365 1.00 0.00 H new ATOM 113 N HIS A 8 55.890 12.509 -1.208 1.00 0.00 N ATOM 114 CA HIS A 8 55.481 12.064 0.118 1.00 0.00 C ATOM 115 C HIS A 8 54.978 13.243 0.943 1.00 0.00 C ATOM 116 O HIS A 8 54.597 13.086 2.102 1.00 0.00 O ATOM 117 CB HIS A 8 56.662 11.404 0.834 1.00 0.00 C ATOM 118 CG HIS A 8 57.830 12.353 0.850 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.716 13.672 0.441 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.142 12.187 1.220 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.925 14.244 0.575 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.832 13.384 1.046 1.00 0.00 N ATOM 0 H HIS A 8 56.897 12.492 -1.372 1.00 0.00 H new ATOM 0 HA HIS A 8 54.674 11.340 0.007 1.00 0.00 H new ATOM 0 HB2 HIS A 8 56.381 11.138 1.853 1.00 0.00 H new ATOM 0 HB3 HIS A 8 56.938 10.479 0.328 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.573 11.268 1.590 1.00 0.00 H new ATOM 0 HE1 HIS A 8 59.137 15.274 0.331 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.817 13.565 1.237 1.00 0.00 H new ATOM 130 N GLY A 9 54.984 14.427 0.334 1.00 0.00 N ATOM 131 CA GLY A 9 54.532 15.632 1.012 1.00 0.00 C ATOM 132 C GLY A 9 53.023 15.780 0.977 1.00 0.00 C ATOM 133 O GLY A 9 52.449 16.538 1.760 1.00 0.00 O ATOM 0 H GLY A 9 55.297 14.574 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.869 15.611 2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.991 16.503 0.545 1.00 0.00 H new ATOM 137 N ARG A 10 52.376 15.058 0.066 1.00 0.00 N ATOM 138 CA ARG A 10 50.922 15.130 -0.053 1.00 0.00 C ATOM 139 C ARG A 10 50.387 13.978 -0.895 1.00 0.00 C ATOM 140 O ARG A 10 49.343 14.100 -1.538 1.00 0.00 O ATOM 141 CB ARG A 10 50.518 16.466 -0.689 1.00 0.00 C ATOM 142 CG ARG A 10 51.019 16.523 -2.138 1.00 0.00 C ATOM 143 CD ARG A 10 50.933 17.958 -2.662 1.00 0.00 C ATOM 144 NE ARG A 10 49.563 18.495 -2.424 1.00 0.00 N ATOM 145 CZ ARG A 10 48.571 18.118 -3.185 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.080 18.941 -4.071 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.070 16.920 -3.060 1.00 0.00 N ATOM 0 H ARG A 10 52.828 14.424 -0.593 1.00 0.00 H new ATOM 0 HA ARG A 10 50.492 15.056 0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.434 16.578 -0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.937 17.293 -0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.048 16.168 -2.190 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.422 15.861 -2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.672 18.584 -2.162 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.164 17.982 -3.727 1.00 0.00 H new ATOM 0 HE ARG A 10 49.400 19.158 -1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.471 19.878 -4.169 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.305 18.647 -4.666 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.453 16.277 -2.367 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.295 16.627 -3.655 1.00 0.00 H new ATOM 161 N HIS A 11 51.100 12.857 -0.885 1.00 0.00 N ATOM 162 CA HIS A 11 50.670 11.693 -1.650 1.00 0.00 C ATOM 163 C HIS A 11 51.389 10.455 -1.200 1.00 0.00 C ATOM 164 O HIS A 11 52.543 10.510 -0.780 1.00 0.00 O ATOM 165 CB HIS A 11 50.882 11.918 -3.147 1.00 0.00 C ATOM 166 CG HIS A 11 50.322 10.752 -3.914 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.011 10.328 -3.763 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.883 9.912 -4.843 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.828 9.277 -4.582 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.939 8.980 -5.264 1.00 0.00 N ATOM 0 H HIS A 11 51.967 12.730 -0.363 1.00 0.00 H new ATOM 0 HA HIS A 11 49.604 11.552 -1.469 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.393 12.841 -3.460 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.945 12.031 -3.362 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.903 9.966 -5.194 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.897 8.738 -4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.067 8.232 -5.946 1.00 0.00 H new ATOM 178 N ALA A 12 50.638 9.354 -1.283 1.00 0.00 N ATOM 179 CA ALA A 12 51.071 8.018 -0.881 1.00 0.00 C ATOM 180 C ALA A 12 51.181 7.940 0.611 1.00 0.00 C ATOM 181 O ALA A 12 50.748 6.977 1.237 1.00 0.00 O ATOM 182 CB ALA A 12 52.362 7.769 -1.369 1.00 0.00 C ATOM 0 H ALA A 12 49.684 9.371 -1.643 1.00 0.00 H new ATOM 0 HA ALA A 12 50.344 7.304 -1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.679 6.771 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.358 7.834 -2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.053 8.508 -0.964 1.00 0.00 H new ATOM 188 N ALA A 13 51.543 9.101 1.196 1.00 0.00 N ATOM 189 CA ALA A 13 51.356 9.200 2.593 1.00 0.00 C ATOM 190 C ALA A 13 49.837 9.040 2.546 1.00 0.00 C ATOM 191 O ALA A 13 49.113 9.025 3.542 1.00 0.00 O ATOM 192 CB ALA A 13 51.778 10.560 3.134 1.00 0.00 C ATOM 0 H ALA A 13 51.939 9.916 0.728 1.00 0.00 H new ATOM 0 HA ALA A 13 51.915 8.513 3.228 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.616 10.589 4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.834 10.724 2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.186 11.341 2.657 1.00 0.00 H new ATOM 198 N LYS A 14 49.431 8.844 1.227 1.00 0.00 N ATOM 199 CA LYS A 14 48.051 8.590 0.825 1.00 0.00 C ATOM 200 C LYS A 14 47.887 7.209 0.213 1.00 0.00 C ATOM 201 O LYS A 14 48.791 6.402 0.227 1.00 0.00 O ATOM 202 CB LYS A 14 47.756 9.573 -0.286 1.00 0.00 C ATOM 203 CG LYS A 14 46.236 9.721 -0.582 1.00 0.00 C ATOM 204 CD LYS A 14 45.895 11.180 -0.919 1.00 0.00 C ATOM 205 CE LYS A 14 44.389 11.310 -1.160 1.00 0.00 C ATOM 206 NZ LYS A 14 44.020 10.579 -2.404 1.00 0.00 N ATOM 0 H LYS A 14 50.081 8.865 0.442 1.00 0.00 H new ATOM 0 HA LYS A 14 47.402 8.676 1.696 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.165 10.548 -0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.267 9.251 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.956 9.074 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.657 9.396 0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.201 11.834 -0.103 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.445 11.498 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.838 10.906 -0.311 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.113 12.361 -1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.076 10.882 -2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.715 10.788 -3.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.011 9.556 -2.216 1.00 0.00 H new ATOM 220 N HIS A 15 46.702 6.994 -0.368 1.00 0.00 N ATOM 221 CA HIS A 15 46.350 5.746 -1.052 1.00 0.00 C ATOM 222 C HIS A 15 46.984 4.536 -0.388 1.00 0.00 C ATOM 223 O HIS A 15 47.073 3.470 -0.992 1.00 0.00 O ATOM 224 CB HIS A 15 46.792 5.812 -2.515 1.00 0.00 C ATOM 225 CG HIS A 15 46.204 4.653 -3.275 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.993 3.717 -3.924 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.905 4.267 -3.495 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.168 2.821 -4.498 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.884 3.111 -4.267 1.00 0.00 N ATOM 0 H HIS A 15 45.954 7.688 -0.377 1.00 0.00 H new ATOM 0 HA HIS A 15 45.267 5.634 -0.992 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.469 6.753 -2.960 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.880 5.786 -2.578 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.032 4.783 -3.124 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.503 1.972 -5.075 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.065 2.595 -4.588 1.00 0.00 H new ATOM 237 N ILE A 16 47.409 4.719 0.852 1.00 0.00 N ATOM 238 CA ILE A 16 48.025 3.670 1.616 1.00 0.00 C ATOM 239 C ILE A 16 48.485 4.209 2.921 1.00 0.00 C ATOM 240 O ILE A 16 48.260 3.631 3.984 1.00 0.00 O ATOM 241 CB ILE A 16 49.178 2.960 0.846 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.009 2.070 1.816 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.101 4.011 0.170 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.630 0.881 1.063 1.00 0.00 C ATOM 0 H ILE A 16 47.332 5.606 1.350 1.00 0.00 H new ATOM 0 HA ILE A 16 47.274 2.900 1.794 1.00 0.00 H new ATOM 0 HB ILE A 16 48.740 2.326 0.075 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.796 2.665 2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.370 1.705 2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.902 3.501 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.519 4.608 -0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.530 4.662 0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.207 0.271 1.758 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.838 0.277 0.621 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.286 1.252 0.275 1.00 0.00 H new ATOM 256 N GLY A 17 49.017 5.367 2.832 1.00 0.00 N ATOM 257 CA GLY A 17 49.397 6.083 4.009 1.00 0.00 C ATOM 258 C GLY A 17 48.115 6.661 4.549 1.00 0.00 C ATOM 259 O GLY A 17 48.038 7.100 5.698 1.00 0.00 O ATOM 0 H GLY A 17 49.205 5.851 1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.869 5.423 4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.117 6.868 3.777 1.00 0.00 H new ATOM 263 N HIS A 18 47.072 6.612 3.686 1.00 0.00 N ATOM 264 CA HIS A 18 45.741 7.093 4.069 1.00 0.00 C ATOM 265 C HIS A 18 44.927 5.926 4.640 1.00 0.00 C ATOM 266 O HIS A 18 44.280 6.072 5.675 1.00 0.00 O ATOM 267 CB HIS A 18 45.011 7.704 2.840 1.00 0.00 C ATOM 268 CG HIS A 18 45.097 9.215 2.859 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.166 10.015 2.215 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.993 10.079 3.441 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.518 11.296 2.423 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.624 11.392 3.164 1.00 0.00 N ATOM 0 H HIS A 18 47.133 6.248 2.735 1.00 0.00 H new ATOM 0 HA HIS A 18 45.844 7.870 4.827 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.455 7.322 1.921 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.966 7.395 2.842 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.853 9.784 4.025 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.972 12.144 2.037 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.097 12.245 3.463 1.00 0.00 H new ATOM 280 N ALA A 19 44.967 4.771 3.958 1.00 0.00 N ATOM 281 CA ALA A 19 44.222 3.587 4.414 1.00 0.00 C ATOM 282 C ALA A 19 44.120 2.562 3.284 1.00 0.00 C ATOM 283 O ALA A 19 43.318 1.630 3.355 1.00 0.00 O ATOM 284 CB ALA A 19 42.811 3.986 4.882 1.00 0.00 C ATOM 0 H ALA A 19 45.500 4.632 3.100 1.00 0.00 H new ATOM 0 HA ALA A 19 44.759 3.144 5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.274 3.098 5.216 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.888 4.695 5.706 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.271 4.448 4.056 1.00 0.00 H new ATOM 290 N ALA A 20 44.917 2.746 2.240 1.00 0.00 N ATOM 291 CA ALA A 20 44.882 1.835 1.104 1.00 0.00 C ATOM 292 C ALA A 20 43.476 1.813 0.518 1.00 0.00 C ATOM 293 O ALA A 20 43.158 1.001 -0.350 1.00 0.00 O ATOM 294 CB ALA A 20 45.296 0.436 1.539 1.00 0.00 C ATOM 0 H ALA A 20 45.589 3.509 2.156 1.00 0.00 H new ATOM 0 HA ALA A 20 45.583 2.179 0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.266 -0.236 0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.308 0.465 1.942 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.611 0.076 2.306 1.00 0.00 H new ATOM 300 N VAL A 21 42.638 2.724 1.016 1.00 0.00 N ATOM 301 CA VAL A 21 41.252 2.840 0.569 1.00 0.00 C ATOM 302 C VAL A 21 40.844 4.309 0.562 1.00 0.00 C ATOM 303 O VAL A 21 39.781 4.657 0.054 1.00 0.00 O ATOM 304 CB VAL A 21 40.308 2.065 1.512 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.849 2.227 1.051 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.695 0.579 1.501 1.00 0.00 C ATOM 0 H VAL A 21 42.900 3.397 1.736 1.00 0.00 H new ATOM 0 HA VAL A 21 41.176 2.420 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 21 40.401 2.462 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.192 1.676 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.579 3.283 1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.742 1.837 0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.032 0.025 2.166 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.604 0.187 0.488 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.725 0.469 1.842 1.00 0.00 H new ATOM 316 N ASN A 22 41.724 5.146 1.140 1.00 0.00 N ATOM 317 CA ASN A 22 41.537 6.609 1.246 1.00 0.00 C ATOM 318 C ASN A 22 41.169 6.994 2.676 1.00 0.00 C ATOM 319 O ASN A 22 41.597 8.034 3.176 1.00 0.00 O ATOM 320 CB ASN A 22 40.457 7.145 0.290 1.00 0.00 C ATOM 321 CG ASN A 22 40.556 8.671 0.210 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.440 9.379 1.299 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 40.740 9.224 -0.856 1.00 0.00 N flip ATOM 0 H ASN A 22 42.599 4.823 1.553 1.00 0.00 H new ATOM 0 HA ASN A 22 42.487 7.061 0.962 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.585 6.709 -0.701 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.468 6.852 0.641 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.831 8.671 -1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.804 10.241 -0.899 1.00 0.00 H new ATOM 330 N HIS A 23 40.376 6.151 3.326 1.00 0.00 N ATOM 331 CA HIS A 23 39.961 6.420 4.698 1.00 0.00 C ATOM 332 C HIS A 23 39.270 5.195 5.298 1.00 0.00 C ATOM 333 O HIS A 23 39.757 4.071 5.164 1.00 0.00 O ATOM 334 CB HIS A 23 39.013 7.628 4.723 1.00 0.00 C ATOM 335 CG HIS A 23 38.876 8.145 6.131 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.668 8.123 6.813 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.785 8.701 6.997 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.881 8.650 8.032 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.155 9.019 8.197 1.00 0.00 N ATOM 0 H HIS A 23 40.010 5.284 2.931 1.00 0.00 H new ATOM 0 HA HIS A 23 40.844 6.644 5.297 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.396 8.415 4.073 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.035 7.342 4.335 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.830 8.866 6.780 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.116 8.761 8.786 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.575 9.443 9.024 1.00 0.00 H new ATOM 347 N TYR A 24 38.137 5.413 5.961 1.00 0.00 N ATOM 348 CA TYR A 24 37.398 4.316 6.576 1.00 0.00 C ATOM 349 C TYR A 24 38.305 3.516 7.505 1.00 0.00 C ATOM 350 O TYR A 24 38.014 2.366 7.834 1.00 0.00 O ATOM 351 CB TYR A 24 36.831 3.396 5.494 1.00 0.00 C ATOM 352 CG TYR A 24 35.920 4.188 4.587 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.444 4.822 3.440 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.544 4.295 4.886 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.592 5.561 2.590 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.692 5.036 4.038 1.00 0.00 C ATOM 357 CZ TYR A 24 34.217 5.670 2.890 1.00 0.00 C ATOM 358 OH TYR A 24 33.406 6.480 2.120 1.00 0.00 O ATOM 0 H TYR A 24 37.714 6.333 6.085 1.00 0.00 H new ATOM 0 HA TYR A 24 36.578 4.736 7.159 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.642 2.954 4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.281 2.574 5.952 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.497 4.742 3.212 1.00 0.00 H new ATOM 0 HD2 TYR A 24 34.143 3.810 5.764 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.993 6.043 1.710 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.640 5.118 4.267 1.00 0.00 H new ATOM 0 HH TYR A 24 32.488 6.441 2.460 1.00 0.00 H new ATOM 368 N LEU A 25 39.406 4.133 7.923 1.00 0.00 N ATOM 369 CA LEU A 25 40.349 3.469 8.816 1.00 0.00 C ATOM 370 C LEU A 25 39.656 3.081 10.122 1.00 0.00 C ATOM 371 O LEU A 25 38.783 3.799 10.610 1.00 0.00 O ATOM 372 CB LEU A 25 41.541 4.408 9.098 1.00 0.00 C ATOM 373 CG LEU A 25 42.798 3.602 9.462 1.00 0.00 C ATOM 374 CD1 LEU A 25 43.942 4.570 9.782 1.00 0.00 C ATOM 375 CD2 LEU A 25 42.518 2.710 10.683 1.00 0.00 C ATOM 0 H LEU A 25 39.666 5.084 7.660 1.00 0.00 H new ATOM 0 HA LEU A 25 40.717 2.560 8.339 1.00 0.00 H new ATOM 0 HB2 LEU A 25 41.740 5.024 8.221 1.00 0.00 H new ATOM 0 HB3 LEU A 25 41.290 5.086 9.913 1.00 0.00 H new ATOM 0 HG LEU A 25 43.077 2.969 8.620 1.00 0.00 H new ATOM 0 HD11 LEU A 25 44.836 4.003 10.041 1.00 0.00 H new ATOM 0 HD12 LEU A 25 44.146 5.192 8.911 1.00 0.00 H new ATOM 0 HD13 LEU A 25 43.658 5.204 10.622 1.00 0.00 H new ATOM 0 HD21 LEU A 25 43.415 2.143 10.933 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.234 3.333 11.531 1.00 0.00 H new ATOM 0 HD23 LEU A 25 41.706 2.021 10.452 1.00 0.00 H new TER 387 LEU A 25