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+ -179:sc= 0 (180deg=-0.00207) USER MOD Single : A 4 SER OG : rot 170:sc= -0.105 USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= -0.036 (180deg=-0.448) USER MOD Single : A 8 HIS : no HD1:sc=-0.00661 X(o=-0.0066,f=-0.061) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.533 X(o=-0.53,f=-0.61) USER MOD Single : A 18 HIS : no HE2:sc= -1.73 K(o=-1.7,f=-3.1) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 23 HIS : no HD1:sc= -1.62! C(o=-1.6!,f=-3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 63.005 17.252 8.370 1.00 0.00 N ATOM 2 CA GLY A 1 64.023 18.015 7.669 1.00 0.00 C ATOM 3 C GLY A 1 63.423 19.134 6.840 1.00 0.00 C ATOM 4 O GLY A 1 63.893 20.272 6.880 1.00 0.00 O ATOM 0 H1 GLY A 1 63.458 16.508 8.938 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.466 17.885 8.995 1.00 0.00 H new ATOM 0 H3 GLY A 1 62.361 16.816 7.680 1.00 0.00 H new ATOM 0 HA2 GLY A 1 64.724 18.434 8.391 1.00 0.00 H new ATOM 0 HA3 GLY A 1 64.593 17.349 7.021 1.00 0.00 H new ATOM 10 N TRP A 2 62.378 18.810 6.084 1.00 0.00 N ATOM 11 CA TRP A 2 61.719 19.803 5.245 1.00 0.00 C ATOM 12 C TRP A 2 60.400 19.259 4.706 1.00 0.00 C ATOM 13 O TRP A 2 59.739 19.901 3.891 1.00 0.00 O ATOM 14 CB TRP A 2 62.629 20.186 4.076 1.00 0.00 C ATOM 15 CG TRP A 2 62.025 21.328 3.326 1.00 0.00 C ATOM 16 CD1 TRP A 2 61.350 21.221 2.156 1.00 0.00 C ATOM 17 CD2 TRP A 2 62.028 22.744 3.669 1.00 0.00 C ATOM 18 NE1 TRP A 2 60.936 22.480 1.757 1.00 0.00 N ATOM 19 CE2 TRP A 2 61.327 23.454 2.653 1.00 0.00 C ATOM 20 CE3 TRP A 2 62.564 23.481 4.756 1.00 0.00 C ATOM 21 CZ2 TRP A 2 61.164 24.850 2.711 1.00 0.00 C ATOM 22 CZ3 TRP A 2 62.403 24.885 4.818 1.00 0.00 C ATOM 23 CH2 TRP A 2 61.703 25.568 3.797 1.00 0.00 C ATOM 0 H TRP A 2 61.973 17.875 6.036 1.00 0.00 H new ATOM 0 HA TRP A 2 61.515 20.685 5.852 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.617 20.462 4.446 1.00 0.00 H new ATOM 0 HB3 TRP A 2 62.764 19.332 3.412 1.00 0.00 H new ATOM 0 HD1 TRP A 2 61.165 20.301 1.621 1.00 0.00 H new ATOM 0 HE1 TRP A 2 60.407 22.665 0.905 1.00 0.00 H new ATOM 0 HE3 TRP A 2 63.098 22.967 5.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 60.629 25.368 1.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 62.817 25.438 5.649 1.00 0.00 H new ATOM 0 HH2 TRP A 2 61.581 26.640 3.849 1.00 0.00 H new ATOM 34 N GLY A 3 60.023 18.069 5.167 1.00 0.00 N ATOM 35 CA GLY A 3 58.788 17.452 4.724 1.00 0.00 C ATOM 36 C GLY A 3 58.800 17.165 3.235 1.00 0.00 C ATOM 37 O GLY A 3 57.767 16.848 2.646 1.00 0.00 O ATOM 0 H GLY A 3 60.555 17.520 5.843 1.00 0.00 H new ATOM 0 HA2 GLY A 3 58.630 16.523 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 3 57.950 18.108 4.960 1.00 0.00 H new ATOM 41 N SER A 4 59.977 17.279 2.627 1.00 0.00 N ATOM 42 CA SER A 4 60.115 17.028 1.196 1.00 0.00 C ATOM 43 C SER A 4 59.170 17.924 0.401 1.00 0.00 C ATOM 44 O SER A 4 58.432 18.727 0.971 1.00 0.00 O ATOM 45 CB SER A 4 59.810 15.562 0.891 1.00 0.00 C ATOM 46 OG SER A 4 60.166 15.279 -0.457 1.00 0.00 O ATOM 0 H SER A 4 60.843 17.541 3.098 1.00 0.00 H new ATOM 0 HA SER A 4 61.141 17.253 0.904 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.365 14.914 1.570 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.751 15.358 1.050 1.00 0.00 H new ATOM 0 HG SER A 4 60.125 14.312 -0.610 1.00 0.00 H new ATOM 52 N ILE A 5 59.200 17.778 -0.922 1.00 0.00 N ATOM 53 CA ILE A 5 58.343 18.578 -1.796 1.00 0.00 C ATOM 54 C ILE A 5 56.915 18.029 -1.790 1.00 0.00 C ATOM 55 O ILE A 5 56.387 17.638 -2.830 1.00 0.00 O ATOM 56 CB ILE A 5 58.878 18.573 -3.247 1.00 0.00 C ATOM 57 CG1 ILE A 5 59.213 17.129 -3.661 1.00 0.00 C ATOM 58 CG2 ILE A 5 60.143 19.438 -3.332 1.00 0.00 C ATOM 59 CD1 ILE A 5 59.503 17.050 -5.168 1.00 0.00 C ATOM 0 H ILE A 5 59.804 17.117 -1.411 1.00 0.00 H new ATOM 0 HA ILE A 5 58.345 19.600 -1.418 1.00 0.00 H new ATOM 0 HB ILE A 5 58.119 18.978 -3.916 1.00 0.00 H new ATOM 0 HG12 ILE A 5 60.078 16.776 -3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 5 58.381 16.471 -3.411 1.00 0.00 H new ATOM 0 HG21 ILE A 5 60.519 19.433 -4.355 1.00 0.00 H new ATOM 0 HG22 ILE A 5 59.905 20.460 -3.037 1.00 0.00 H new ATOM 0 HG23 ILE A 5 60.905 19.036 -2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 5 59.738 16.021 -5.440 1.00 0.00 H new ATOM 0 HD12 ILE A 5 58.627 17.382 -5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.351 17.691 -5.410 1.00 0.00 H new ATOM 71 N PHE A 6 56.304 18.009 -0.608 1.00 0.00 N ATOM 72 CA PHE A 6 54.937 17.513 -0.458 1.00 0.00 C ATOM 73 C PHE A 6 54.868 16.009 -0.721 1.00 0.00 C ATOM 74 O PHE A 6 53.829 15.382 -0.514 1.00 0.00 O ATOM 75 CB PHE A 6 53.991 18.256 -1.415 1.00 0.00 C ATOM 76 CG PHE A 6 54.360 19.724 -1.446 1.00 0.00 C ATOM 77 CD1 PHE A 6 54.904 20.303 -2.618 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.160 20.520 -0.296 1.00 0.00 C ATOM 79 CE1 PHE A 6 55.243 21.672 -2.636 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.502 21.890 -0.317 1.00 0.00 C ATOM 81 CZ PHE A 6 55.044 22.465 -1.486 1.00 0.00 C ATOM 0 H PHE A 6 56.733 18.330 0.260 1.00 0.00 H new ATOM 0 HA PHE A 6 54.623 17.698 0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 6 54.061 17.831 -2.416 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.958 18.136 -1.089 1.00 0.00 H new ATOM 0 HD1 PHE A 6 55.059 19.697 -3.498 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.745 20.081 0.599 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.655 22.114 -3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.349 22.498 0.562 1.00 0.00 H new ATOM 0 HZ PHE A 6 55.307 23.512 -1.501 1.00 0.00 H new ATOM 91 N LYS A 7 55.978 15.431 -1.175 1.00 0.00 N ATOM 92 CA LYS A 7 56.023 13.996 -1.460 1.00 0.00 C ATOM 93 C LYS A 7 55.360 13.196 -0.340 1.00 0.00 C ATOM 94 O LYS A 7 54.540 12.314 -0.595 1.00 0.00 O ATOM 95 CB LYS A 7 57.475 13.541 -1.623 1.00 0.00 C ATOM 96 CG LYS A 7 57.503 12.081 -2.082 1.00 0.00 C ATOM 97 CD LYS A 7 58.945 11.666 -2.379 1.00 0.00 C ATOM 98 CE LYS A 7 58.983 10.181 -2.747 1.00 0.00 C ATOM 99 NZ LYS A 7 58.657 9.363 -1.544 1.00 0.00 N ATOM 0 H LYS A 7 56.851 15.927 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 7 55.477 13.816 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.986 14.172 -2.350 1.00 0.00 H new ATOM 0 HB3 LYS A 7 58.009 13.647 -0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 7 57.080 11.438 -1.310 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.887 11.957 -2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 7 59.346 12.265 -3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 7 59.575 11.852 -1.509 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.269 9.975 -3.545 1.00 0.00 H new ATOM 0 HE3 LYS A 7 59.970 9.914 -3.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 59.017 8.396 -1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 59.101 9.788 -0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 57.626 9.334 -1.413 1.00 0.00 H new ATOM 113 N HIS A 8 55.721 13.513 0.901 1.00 0.00 N ATOM 114 CA HIS A 8 55.159 12.822 2.060 1.00 0.00 C ATOM 115 C HIS A 8 53.825 13.444 2.463 1.00 0.00 C ATOM 116 O HIS A 8 53.688 13.977 3.563 1.00 0.00 O ATOM 117 CB HIS A 8 56.134 12.905 3.236 1.00 0.00 C ATOM 118 CG HIS A 8 57.455 12.304 2.838 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.544 11.084 2.188 1.00 0.00 N ATOM 120 CD2 HIS A 8 58.746 12.743 2.992 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.849 10.832 1.976 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.625 11.812 2.447 1.00 0.00 N ATOM 0 H HIS A 8 56.398 14.241 1.130 1.00 0.00 H new ATOM 0 HA HIS A 8 54.994 11.778 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 8 56.271 13.944 3.536 1.00 0.00 H new ATOM 0 HB3 HIS A 8 55.727 12.376 4.098 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.036 13.670 3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 8 59.223 9.946 1.485 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.643 11.866 2.414 1.00 0.00 H new ATOM 130 N GLY A 9 52.842 13.371 1.569 1.00 0.00 N ATOM 131 CA GLY A 9 51.532 13.928 1.852 1.00 0.00 C ATOM 132 C GLY A 9 50.623 13.913 0.636 1.00 0.00 C ATOM 133 O GLY A 9 49.399 13.927 0.765 1.00 0.00 O ATOM 0 H GLY A 9 52.931 12.935 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 9 51.066 13.362 2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 9 51.644 14.953 2.206 1.00 0.00 H new ATOM 137 N ARG A 10 51.225 13.887 -0.548 1.00 0.00 N ATOM 138 CA ARG A 10 50.456 13.875 -1.791 1.00 0.00 C ATOM 139 C ARG A 10 49.844 12.496 -2.039 1.00 0.00 C ATOM 140 O ARG A 10 49.033 12.013 -1.247 1.00 0.00 O ATOM 141 CB ARG A 10 51.363 14.274 -2.965 1.00 0.00 C ATOM 142 CG ARG A 10 51.812 15.750 -2.825 1.00 0.00 C ATOM 143 CD ARG A 10 50.782 16.691 -3.463 1.00 0.00 C ATOM 144 NE ARG A 10 50.628 16.357 -4.907 1.00 0.00 N ATOM 145 CZ ARG A 10 50.043 17.201 -5.714 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.912 16.882 -6.281 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.590 18.361 -5.954 1.00 0.00 N ATOM 0 H ARG A 10 52.237 13.874 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 10 49.642 14.595 -1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.237 13.623 -2.995 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.831 14.137 -3.906 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.937 15.999 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.782 15.887 -3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.823 16.597 -2.953 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.102 17.727 -3.351 1.00 0.00 H new ATOM 0 HE ARG A 10 50.980 15.469 -5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.486 15.974 -6.094 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.454 17.540 -6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.475 18.609 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.133 19.020 -6.584 1.00 0.00 H new ATOM 161 N HIS A 11 50.240 11.868 -3.143 1.00 0.00 N ATOM 162 CA HIS A 11 49.738 10.546 -3.505 1.00 0.00 C ATOM 163 C HIS A 11 50.629 9.488 -2.934 1.00 0.00 C ATOM 164 O HIS A 11 51.838 9.678 -2.825 1.00 0.00 O ATOM 165 CB HIS A 11 49.652 10.400 -5.025 1.00 0.00 C ATOM 166 CG HIS A 11 48.908 11.572 -5.602 1.00 0.00 C ATOM 167 ND1 HIS A 11 47.722 12.034 -5.057 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.171 12.386 -6.677 1.00 0.00 C ATOM 169 CE1 HIS A 11 47.316 13.081 -5.798 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.163 13.339 -6.798 1.00 0.00 N ATOM 0 H HIS A 11 50.911 12.256 -3.806 1.00 0.00 H new ATOM 0 HA HIS A 11 48.736 10.429 -3.092 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.653 10.345 -5.453 1.00 0.00 H new ATOM 0 HB3 HIS A 11 49.144 9.471 -5.283 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.028 12.300 -7.328 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.415 13.644 -5.607 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.088 14.076 -7.499 1.00 0.00 H new ATOM 178 N ALA A 12 49.978 8.391 -2.550 1.00 0.00 N ATOM 179 CA ALA A 12 50.611 7.230 -1.926 1.00 0.00 C ATOM 180 C ALA A 12 51.062 7.576 -0.539 1.00 0.00 C ATOM 181 O ALA A 12 50.871 6.819 0.407 1.00 0.00 O ATOM 182 CB ALA A 12 51.777 6.889 -2.631 1.00 0.00 C ATOM 0 H ALA A 12 48.971 8.282 -2.667 1.00 0.00 H new ATOM 0 HA ALA A 12 49.885 6.417 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.245 6.023 -2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.521 6.649 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.471 7.730 -2.615 1.00 0.00 H new ATOM 188 N ALA A 13 51.438 8.866 -0.388 1.00 0.00 N ATOM 189 CA ALA A 13 51.560 9.348 0.934 1.00 0.00 C ATOM 190 C ALA A 13 50.090 9.138 1.297 1.00 0.00 C ATOM 191 O ALA A 13 49.613 9.363 2.409 1.00 0.00 O ATOM 192 CB ALA A 13 51.959 10.817 0.979 1.00 0.00 C ATOM 0 H ALA A 13 51.643 9.528 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 13 52.311 8.884 1.573 1.00 0.00 H new ATOM 0 HB1 ALA A 13 52.040 11.140 2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.920 10.948 0.482 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.203 11.415 0.470 1.00 0.00 H new ATOM 198 N LYS A 14 49.422 8.588 0.206 1.00 0.00 N ATOM 199 CA LYS A 14 48.015 8.190 0.224 1.00 0.00 C ATOM 200 C LYS A 14 47.849 6.685 0.060 1.00 0.00 C ATOM 201 O LYS A 14 48.808 5.943 0.084 1.00 0.00 O ATOM 202 CB LYS A 14 47.388 8.811 -1.005 1.00 0.00 C ATOM 203 CG LYS A 14 45.833 8.823 -0.956 1.00 0.00 C ATOM 204 CD LYS A 14 45.287 10.127 -1.559 1.00 0.00 C ATOM 205 CE LYS A 14 43.770 10.018 -1.726 1.00 0.00 C ATOM 206 NZ LYS A 14 43.228 11.319 -2.210 1.00 0.00 N ATOM 0 H LYS A 14 49.876 8.423 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 14 47.570 8.500 1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.750 9.833 -1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.714 8.262 -1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.439 7.968 -1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.495 8.722 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.532 10.969 -0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.757 10.318 -2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.527 9.225 -2.434 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.307 9.750 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.197 11.245 -2.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.448 12.065 -1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.661 11.556 -3.125 1.00 0.00 H new ATOM 220 N HIS A 15 46.592 6.277 -0.155 1.00 0.00 N ATOM 221 CA HIS A 15 46.227 4.873 -0.381 1.00 0.00 C ATOM 222 C HIS A 15 47.091 3.926 0.429 1.00 0.00 C ATOM 223 O HIS A 15 47.153 2.734 0.136 1.00 0.00 O ATOM 224 CB HIS A 15 46.361 4.536 -1.866 1.00 0.00 C ATOM 225 CG HIS A 15 45.573 5.525 -2.678 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.164 6.332 -3.638 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.239 5.850 -2.685 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.197 7.095 -4.178 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.004 6.842 -3.633 1.00 0.00 N ATOM 0 H HIS A 15 45.796 6.914 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 15 45.194 4.746 -0.058 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.410 4.560 -2.162 1.00 0.00 H new ATOM 0 HB3 HIS A 15 46.000 3.525 -2.054 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.487 5.404 -2.052 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.365 7.824 -4.957 1.00 0.00 H new ATOM 0 HE2 HIS A 15 43.112 7.281 -3.862 1.00 0.00 H new ATOM 237 N ILE A 16 47.745 4.471 1.442 1.00 0.00 N ATOM 238 CA ILE A 16 48.603 3.706 2.303 1.00 0.00 C ATOM 239 C ILE A 16 49.271 4.610 3.269 1.00 0.00 C ATOM 240 O ILE A 16 49.292 4.376 4.478 1.00 0.00 O ATOM 241 CB ILE A 16 49.632 2.838 1.516 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.733 2.312 2.480 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.282 3.666 0.372 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.367 1.019 1.937 1.00 0.00 C ATOM 0 H ILE A 16 47.689 5.461 1.683 1.00 0.00 H new ATOM 0 HA ILE A 16 47.982 2.997 2.850 1.00 0.00 H new ATOM 0 HB ILE A 16 49.106 1.990 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.503 3.073 2.609 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.302 2.125 3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.997 3.044 -0.166 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.508 4.007 -0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.797 4.529 0.795 1.00 0.00 H new ATOM 0 HD11 ILE A 16 52.134 0.671 2.629 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.599 0.253 1.832 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.818 1.216 0.964 1.00 0.00 H new ATOM 256 N GLY A 17 49.713 5.679 2.739 1.00 0.00 N ATOM 257 CA GLY A 17 50.282 6.707 3.551 1.00 0.00 C ATOM 258 C GLY A 17 49.116 7.393 4.211 1.00 0.00 C ATOM 259 O GLY A 17 49.272 8.136 5.180 1.00 0.00 O ATOM 0 H GLY A 17 49.697 5.879 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.962 6.289 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.859 7.408 2.948 1.00 0.00 H new ATOM 263 N HIS A 18 47.906 7.091 3.680 1.00 0.00 N ATOM 264 CA HIS A 18 46.672 7.646 4.244 1.00 0.00 C ATOM 265 C HIS A 18 46.114 6.670 5.283 1.00 0.00 C ATOM 266 O HIS A 18 45.691 7.087 6.360 1.00 0.00 O ATOM 267 CB HIS A 18 45.623 7.894 3.125 1.00 0.00 C ATOM 268 CG HIS A 18 45.627 9.347 2.703 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.748 10.151 2.832 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.653 10.144 2.155 1.00 0.00 C ATOM 271 CE1 HIS A 18 46.426 11.373 2.372 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.160 11.424 1.947 1.00 0.00 N ATOM 0 H HIS A 18 47.769 6.477 2.877 1.00 0.00 H new ATOM 0 HA HIS A 18 46.893 8.602 4.720 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.843 7.260 2.266 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.631 7.616 3.481 1.00 0.00 H new ATOM 0 HD1 HIS A 18 47.653 9.868 3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.647 9.827 1.921 1.00 0.00 H new ATOM 0 HE1 HIS A 18 47.107 12.211 2.349 1.00 0.00 H new ATOM 280 N ALA A 19 46.117 5.369 4.954 1.00 0.00 N ATOM 281 CA ALA A 19 45.605 4.344 5.873 1.00 0.00 C ATOM 282 C ALA A 19 45.340 3.040 5.116 1.00 0.00 C ATOM 283 O ALA A 19 44.691 2.135 5.638 1.00 0.00 O ATOM 284 CB ALA A 19 44.308 4.824 6.552 1.00 0.00 C ATOM 0 H ALA A 19 46.465 5.005 4.067 1.00 0.00 H new ATOM 0 HA ALA A 19 46.358 4.166 6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 19 43.944 4.051 7.229 1.00 0.00 H new ATOM 0 HB2 ALA A 19 44.508 5.735 7.116 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.553 5.026 5.792 1.00 0.00 H new ATOM 290 N ALA A 20 45.833 2.958 3.887 1.00 0.00 N ATOM 291 CA ALA A 20 45.624 1.765 3.073 1.00 0.00 C ATOM 292 C ALA A 20 44.130 1.532 2.891 1.00 0.00 C ATOM 293 O ALA A 20 43.703 0.502 2.370 1.00 0.00 O ATOM 294 CB ALA A 20 46.273 0.557 3.735 1.00 0.00 C ATOM 0 H ALA A 20 46.375 3.694 3.434 1.00 0.00 H new ATOM 0 HA ALA A 20 46.085 1.909 2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.110 -0.327 3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.343 0.732 3.843 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.830 0.400 4.719 1.00 0.00 H new ATOM 300 N VAL A 21 43.348 2.513 3.335 1.00 0.00 N ATOM 301 CA VAL A 21 41.891 2.455 3.244 1.00 0.00 C ATOM 302 C VAL A 21 41.349 3.860 3.004 1.00 0.00 C ATOM 303 O VAL A 21 40.162 4.033 2.735 1.00 0.00 O ATOM 304 CB VAL A 21 41.284 1.910 4.553 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.754 1.806 4.424 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.878 0.524 4.848 1.00 0.00 C ATOM 0 H VAL A 21 43.704 3.366 3.766 1.00 0.00 H new ATOM 0 HA VAL A 21 41.620 1.792 2.422 1.00 0.00 H new ATOM 0 HB VAL A 21 41.520 2.591 5.371 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.336 1.420 5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.338 2.793 4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.503 1.131 3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.452 0.135 5.773 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.645 -0.154 4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.960 0.607 4.954 1.00 0.00 H new ATOM 316 N ASN A 22 42.256 4.846 3.116 1.00 0.00 N ATOM 317 CA ASN A 22 41.951 6.278 2.931 1.00 0.00 C ATOM 318 C ASN A 22 41.884 6.976 4.285 1.00 0.00 C ATOM 319 O ASN A 22 42.320 8.119 4.426 1.00 0.00 O ATOM 320 CB ASN A 22 40.634 6.517 2.169 1.00 0.00 C ATOM 321 CG ASN A 22 40.570 7.971 1.693 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.391 8.401 0.907 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.623 8.750 2.138 1.00 0.00 N ATOM 0 H ASN A 22 43.235 4.670 3.341 1.00 0.00 H new ATOM 0 HA ASN A 22 42.757 6.694 2.327 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.568 5.842 1.316 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.784 6.298 2.815 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.572 9.720 1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.934 8.389 2.798 1.00 0.00 H new ATOM 330 N HIS A 23 41.343 6.276 5.278 1.00 0.00 N ATOM 331 CA HIS A 23 41.225 6.828 6.624 1.00 0.00 C ATOM 332 C HIS A 23 40.727 5.765 7.594 1.00 0.00 C ATOM 333 O HIS A 23 39.540 5.441 7.623 1.00 0.00 O ATOM 334 CB HIS A 23 40.256 8.014 6.632 1.00 0.00 C ATOM 335 CG HIS A 23 40.284 8.675 7.983 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.961 7.993 9.145 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.594 9.955 8.372 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.083 8.857 10.169 1.00 0.00 C ATOM 339 NE2 HIS A 23 40.467 10.067 9.754 1.00 0.00 N ATOM 0 H HIS A 23 40.980 5.328 5.177 1.00 0.00 H new ATOM 0 HA HIS A 23 42.212 7.167 6.938 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.535 8.730 5.859 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.246 7.674 6.402 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.891 10.753 7.707 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.893 8.603 11.201 1.00 0.00 H new ATOM 0 HE2 HIS A 23 40.632 10.895 10.326 1.00 0.00 H new ATOM 347 N TYR A 24 41.644 5.231 8.389 1.00 0.00 N ATOM 348 CA TYR A 24 41.298 4.205 9.364 1.00 0.00 C ATOM 349 C TYR A 24 42.489 3.928 10.271 1.00 0.00 C ATOM 350 O TYR A 24 42.376 3.208 11.262 1.00 0.00 O ATOM 351 CB TYR A 24 40.882 2.918 8.651 1.00 0.00 C ATOM 352 CG TYR A 24 40.461 1.888 9.675 1.00 0.00 C ATOM 353 CD1 TYR A 24 41.351 0.858 10.057 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.175 1.959 10.255 1.00 0.00 C ATOM 355 CE1 TYR A 24 40.953 -0.099 11.015 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.778 1.001 11.213 1.00 0.00 C ATOM 357 CZ TYR A 24 39.667 -0.028 11.594 1.00 0.00 C ATOM 358 OH TYR A 24 39.329 -0.882 12.625 1.00 0.00 O ATOM 0 H TYR A 24 42.631 5.490 8.379 1.00 0.00 H new ATOM 0 HA TYR A 24 40.463 4.562 9.967 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.061 3.120 7.963 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.710 2.536 8.055 1.00 0.00 H new ATOM 0 HD1 TYR A 24 42.335 0.804 9.616 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.495 2.747 9.965 1.00 0.00 H new ATOM 0 HE1 TYR A 24 41.633 -0.886 11.306 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.794 1.055 11.655 1.00 0.00 H new ATOM 0 HH TYR A 24 38.409 -0.702 12.911 1.00 0.00 H new ATOM 368 N LEU A 25 43.635 4.517 9.922 1.00 0.00 N ATOM 369 CA LEU A 25 44.868 4.346 10.703 1.00 0.00 C ATOM 370 C LEU A 25 45.511 5.703 10.970 1.00 0.00 C ATOM 371 O LEU A 25 45.835 6.033 12.112 1.00 0.00 O ATOM 372 CB LEU A 25 45.860 3.462 9.936 1.00 0.00 C ATOM 373 CG LEU A 25 45.201 2.131 9.534 1.00 0.00 C ATOM 374 CD1 LEU A 25 46.110 1.400 8.540 1.00 0.00 C ATOM 375 CD2 LEU A 25 44.985 1.244 10.773 1.00 0.00 C ATOM 0 H LEU A 25 43.738 5.117 9.104 1.00 0.00 H new ATOM 0 HA LEU A 25 44.615 3.870 11.650 1.00 0.00 H new ATOM 0 HB2 LEU A 25 46.208 3.985 9.045 1.00 0.00 H new ATOM 0 HB3 LEU A 25 46.736 3.268 10.555 1.00 0.00 H new ATOM 0 HG LEU A 25 44.234 2.338 9.076 1.00 0.00 H new ATOM 0 HD11 LEU A 25 45.648 0.456 8.251 1.00 0.00 H new ATOM 0 HD12 LEU A 25 46.253 2.019 7.655 1.00 0.00 H new ATOM 0 HD13 LEU A 25 47.076 1.204 9.006 1.00 0.00 H new ATOM 0 HD21 LEU A 25 44.518 0.306 10.472 1.00 0.00 H new ATOM 0 HD22 LEU A 25 45.946 1.036 11.244 1.00 0.00 H new ATOM 0 HD23 LEU A 25 44.338 1.760 11.482 1.00 0.00 H new TER 387 LEU A 25