USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 150 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 1 SER N :NH3+ -165:sc= 1.11 (180deg=0.364) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.125 USER MOD Single : A 1 SER OG : rot 115:sc= 0.305 USER MOD Single : A 7 SER OG : rot -160:sc= -0.748 USER MOD Single : A 8 SER OG : rot 180:sc= -0.113 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.027) USER MOD Single : A 20 ASN : amide:sc= 0.192 X(o=0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.440 -2.558 -5.583 1.00 0.00 N ATOM 2 CA SER A 1 1.306 -1.705 -4.821 1.00 0.00 C ATOM 3 C SER A 1 2.259 -2.587 -4.026 1.00 0.00 C ATOM 4 O SER A 1 1.863 -3.689 -3.638 1.00 0.00 O ATOM 5 CB SER A 1 0.432 -0.853 -3.921 1.00 0.00 C ATOM 6 OG SER A 1 -0.656 -0.336 -4.685 1.00 0.00 O ATOM 0 H1 SER A 1 -0.041 -1.999 -6.316 1.00 0.00 H new ATOM 0 H2 SER A 1 1.001 -3.309 -6.033 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.268 -2.985 -4.953 1.00 0.00 H new ATOM 0 HA SER A 1 1.903 -1.045 -5.451 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.058 -1.447 -3.087 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.014 -0.036 -3.494 1.00 0.00 H new ATOM 0 HG SER A 1 -1.498 -0.711 -4.351 1.00 0.00 H new ATOM 14 N PRO A 2 3.543 -2.159 -3.860 1.00 0.00 N ATOM 15 CA PRO A 2 4.575 -2.893 -3.097 1.00 0.00 C ATOM 16 C PRO A 2 4.058 -3.536 -1.795 1.00 0.00 C ATOM 17 O PRO A 2 3.677 -2.833 -0.846 1.00 0.00 O ATOM 18 CB PRO A 2 5.588 -1.799 -2.783 1.00 0.00 C ATOM 19 CG PRO A 2 5.549 -0.930 -3.988 1.00 0.00 C ATOM 20 CD PRO A 2 4.113 -0.929 -4.458 1.00 0.00 C ATOM 0 HA PRO A 2 4.966 -3.738 -3.664 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.317 -1.248 -1.882 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.584 -2.210 -2.617 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.882 0.080 -3.751 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.213 -1.310 -4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.583 -0.038 -4.121 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.048 -0.946 -5.546 1.00 0.00 H new ATOM 28 N PRO A 3 4.044 -4.889 -1.751 1.00 0.00 N ATOM 29 CA PRO A 3 3.554 -5.677 -0.599 1.00 0.00 C ATOM 30 C PRO A 3 4.113 -5.298 0.805 1.00 0.00 C ATOM 31 O PRO A 3 3.339 -5.264 1.760 1.00 0.00 O ATOM 32 CB PRO A 3 3.880 -7.123 -0.968 1.00 0.00 C ATOM 33 CG PRO A 3 3.913 -7.117 -2.450 1.00 0.00 C ATOM 34 CD PRO A 3 4.481 -5.782 -2.848 1.00 0.00 C ATOM 0 HA PRO A 3 2.492 -5.476 -0.459 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.836 -7.436 -0.549 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.125 -7.812 -0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.529 -7.932 -2.830 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.914 -7.254 -2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.567 -5.815 -2.932 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.097 -5.452 -3.813 1.00 0.00 H new ATOM 42 N PRO A 4 5.443 -5.015 0.975 1.00 0.00 N ATOM 43 CA PRO A 4 5.994 -4.616 2.280 1.00 0.00 C ATOM 44 C PRO A 4 5.435 -3.278 2.784 1.00 0.00 C ATOM 45 O PRO A 4 5.606 -2.936 3.957 1.00 0.00 O ATOM 46 CB PRO A 4 7.500 -4.480 2.034 1.00 0.00 C ATOM 47 CG PRO A 4 7.761 -5.187 0.757 1.00 0.00 C ATOM 48 CD PRO A 4 6.496 -5.118 -0.037 1.00 0.00 C ATOM 0 HA PRO A 4 5.734 -5.349 3.044 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.793 -3.432 1.969 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.072 -4.921 2.850 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.584 -4.719 0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.048 -6.223 0.939 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.492 -4.257 -0.706 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.366 -6.004 -0.658 1.00 0.00 H new ATOM 56 N ARG A 5 4.771 -2.535 1.884 1.00 0.00 N ATOM 57 CA ARG A 5 4.173 -1.225 2.164 1.00 0.00 C ATOM 58 C ARG A 5 5.211 -0.161 2.476 1.00 0.00 C ATOM 59 O ARG A 5 5.596 0.617 1.589 1.00 0.00 O ATOM 60 CB ARG A 5 3.111 -1.288 3.263 1.00 0.00 C ATOM 61 CG ARG A 5 1.851 -2.026 2.874 1.00 0.00 C ATOM 62 CD ARG A 5 0.843 -2.014 4.003 1.00 0.00 C ATOM 63 NE ARG A 5 0.587 -0.654 4.476 1.00 0.00 N ATOM 64 CZ ARG A 5 -0.261 -0.315 5.430 1.00 0.00 C ATOM 65 NH1 ARG A 5 -1.077 -1.220 5.970 1.00 0.00 N ATOM 66 NH2 ARG A 5 -0.303 0.949 5.829 1.00 0.00 N ATOM 0 H ARG A 5 4.633 -2.838 0.920 1.00 0.00 H new ATOM 0 HA ARG A 5 3.673 -0.931 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.543 -1.769 4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.847 -0.271 3.554 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.415 -1.565 1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.095 -3.055 2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.090 -2.465 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.211 -2.624 4.828 1.00 0.00 H new ATOM 0 HE ARG A 5 1.110 0.100 4.029 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.051 -2.187 5.647 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.727 -0.945 6.706 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.313 1.640 5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.951 1.230 6.565 1.00 0.00 H new ATOM 80 N GLY A 6 5.720 -0.178 3.703 1.00 0.00 N ATOM 81 CA GLY A 6 6.674 0.808 4.174 1.00 0.00 C ATOM 82 C GLY A 6 8.062 0.572 3.639 1.00 0.00 C ATOM 83 O GLY A 6 9.011 0.403 4.389 1.00 0.00 O ATOM 0 H GLY A 6 5.478 -0.882 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.339 1.802 3.879 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.701 0.791 5.264 1.00 0.00 H new ATOM 87 N SER A 7 8.149 0.497 2.352 1.00 0.00 N ATOM 88 CA SER A 7 9.377 0.350 1.638 1.00 0.00 C ATOM 89 C SER A 7 9.338 1.253 0.414 1.00 0.00 C ATOM 90 O SER A 7 10.316 1.383 -0.311 1.00 0.00 O ATOM 91 CB SER A 7 9.548 -1.108 1.218 1.00 0.00 C ATOM 92 OG SER A 7 9.493 -1.963 2.356 1.00 0.00 O ATOM 0 H SER A 7 7.332 0.538 1.742 1.00 0.00 H new ATOM 0 HA SER A 7 10.220 0.632 2.269 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.766 -1.383 0.510 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.501 -1.236 0.705 1.00 0.00 H new ATOM 0 HG SER A 7 9.908 -2.824 2.139 1.00 0.00 H new ATOM 98 N SER A 8 8.179 1.864 0.180 1.00 0.00 N ATOM 99 CA SER A 8 7.954 2.746 -0.938 1.00 0.00 C ATOM 100 C SER A 8 6.790 3.689 -0.579 1.00 0.00 C ATOM 101 O SER A 8 5.670 3.220 -0.356 1.00 0.00 O ATOM 102 CB SER A 8 7.617 1.917 -2.195 1.00 0.00 C ATOM 103 OG SER A 8 8.664 0.990 -2.494 1.00 0.00 O ATOM 0 H SER A 8 7.361 1.751 0.779 1.00 0.00 H new ATOM 0 HA SER A 8 8.848 3.333 -1.150 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.683 1.378 -2.039 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.463 2.583 -3.044 1.00 0.00 H new ATOM 0 HG SER A 8 8.427 0.475 -3.293 1.00 0.00 H new ATOM 109 N PRO A 9 7.054 5.016 -0.480 1.00 0.00 N ATOM 110 CA PRO A 9 6.042 6.030 -0.088 1.00 0.00 C ATOM 111 C PRO A 9 4.758 5.961 -0.919 1.00 0.00 C ATOM 112 O PRO A 9 3.652 5.862 -0.375 1.00 0.00 O ATOM 113 CB PRO A 9 6.753 7.361 -0.351 1.00 0.00 C ATOM 114 CG PRO A 9 8.203 7.050 -0.243 1.00 0.00 C ATOM 115 CD PRO A 9 8.373 5.637 -0.729 1.00 0.00 C ATOM 0 HA PRO A 9 5.719 5.881 0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.506 7.752 -1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.456 8.117 0.376 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.794 7.741 -0.844 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.546 7.150 0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.636 5.607 -1.786 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.166 5.121 -0.188 1.00 0.00 H new ATOM 123 N GLY A 10 4.915 5.985 -2.232 1.00 0.00 N ATOM 124 CA GLY A 10 3.777 5.943 -3.125 1.00 0.00 C ATOM 125 C GLY A 10 3.137 4.582 -3.119 1.00 0.00 C ATOM 126 O GLY A 10 1.928 4.447 -3.314 1.00 0.00 O ATOM 0 H GLY A 10 5.820 6.033 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.046 6.694 -2.824 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.095 6.195 -4.137 1.00 0.00 H new ATOM 130 N GLY A 11 3.954 3.582 -2.859 1.00 0.00 N ATOM 131 CA GLY A 11 3.496 2.223 -2.802 1.00 0.00 C ATOM 132 C GLY A 11 2.527 2.001 -1.669 1.00 0.00 C ATOM 133 O GLY A 11 1.456 1.462 -1.880 1.00 0.00 O ATOM 0 H GLY A 11 4.952 3.696 -2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.017 1.962 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.351 1.557 -2.684 1.00 0.00 H new ATOM 137 N ASP A 12 2.901 2.436 -0.476 1.00 0.00 N ATOM 138 CA ASP A 12 2.044 2.306 0.710 1.00 0.00 C ATOM 139 C ASP A 12 0.827 3.207 0.616 1.00 0.00 C ATOM 140 O ASP A 12 -0.283 2.810 0.997 1.00 0.00 O ATOM 141 CB ASP A 12 2.836 2.590 1.987 1.00 0.00 C ATOM 142 CG ASP A 12 1.976 2.674 3.248 1.00 0.00 C ATOM 143 OD1 ASP A 12 1.503 3.783 3.595 1.00 0.00 O ATOM 144 OD2 ASP A 12 1.806 1.655 3.943 1.00 0.00 O ATOM 0 H ASP A 12 3.798 2.887 -0.295 1.00 0.00 H new ATOM 0 HA ASP A 12 1.689 1.276 0.751 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.583 1.807 2.121 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.377 3.529 1.865 1.00 0.00 H new ATOM 149 N LYS A 13 1.017 4.397 0.065 1.00 0.00 N ATOM 150 CA LYS A 13 -0.083 5.332 -0.098 1.00 0.00 C ATOM 151 C LYS A 13 -1.163 4.732 -0.993 1.00 0.00 C ATOM 152 O LYS A 13 -2.340 4.685 -0.631 1.00 0.00 O ATOM 153 CB LYS A 13 0.391 6.661 -0.683 1.00 0.00 C ATOM 154 CG LYS A 13 -0.738 7.660 -0.876 1.00 0.00 C ATOM 155 CD LYS A 13 -1.336 8.083 0.455 1.00 0.00 C ATOM 156 CE LYS A 13 -2.507 9.004 0.249 1.00 0.00 C ATOM 157 NZ LYS A 13 -3.084 9.466 1.520 1.00 0.00 N ATOM 0 H LYS A 13 1.917 4.735 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.498 5.524 0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.144 7.094 -0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.875 6.478 -1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.364 8.537 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.514 7.219 -1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.655 7.202 1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.577 8.582 1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.190 9.866 -0.338 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.274 8.489 -0.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.887 10.098 1.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.412 8.647 2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.361 9.981 2.063 1.00 0.00 H new ATOM 171 N LEU A 14 -0.754 4.233 -2.136 1.00 0.00 N ATOM 172 CA LEU A 14 -1.680 3.624 -3.061 1.00 0.00 C ATOM 173 C LEU A 14 -1.936 2.174 -2.702 1.00 0.00 C ATOM 174 O LEU A 14 -2.534 1.439 -3.460 1.00 0.00 O ATOM 175 CB LEU A 14 -1.230 3.758 -4.531 1.00 0.00 C ATOM 176 CG LEU A 14 -1.381 5.145 -5.210 1.00 0.00 C ATOM 177 CD1 LEU A 14 -2.818 5.639 -5.146 1.00 0.00 C ATOM 178 CD2 LEU A 14 -0.427 6.185 -4.637 1.00 0.00 C ATOM 0 H LEU A 14 0.217 4.237 -2.448 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.617 4.173 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.180 3.470 -4.588 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.792 3.033 -5.121 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.110 5.006 -6.257 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.890 6.613 -5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.469 4.930 -5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.126 5.728 -4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.576 7.136 -5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.623 6.311 -3.572 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.601 5.853 -4.780 1.00 0.00 H new ATOM 190 N TRP A 15 -1.476 1.764 -1.553 1.00 0.00 N ATOM 191 CA TRP A 15 -1.763 0.446 -1.059 1.00 0.00 C ATOM 192 C TRP A 15 -3.018 0.591 -0.241 1.00 0.00 C ATOM 193 O TRP A 15 -4.023 -0.098 -0.457 1.00 0.00 O ATOM 194 CB TRP A 15 -0.622 -0.060 -0.152 1.00 0.00 C ATOM 195 CG TRP A 15 -0.625 -1.517 0.200 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.306 -2.422 -0.178 1.00 0.00 C ATOM 197 CD2 TRP A 15 -1.571 -2.229 1.000 1.00 0.00 C ATOM 198 NE1 TRP A 15 -0.005 -3.662 0.328 1.00 0.00 N ATOM 199 CE2 TRP A 15 -1.159 -3.562 1.057 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.722 -1.864 1.665 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -1.875 -4.525 1.766 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -3.421 -2.796 2.346 1.00 0.00 C ATOM 203 CH2 TRP A 15 -3.010 -4.110 2.401 1.00 0.00 C ATOM 0 H TRP A 15 -0.895 2.330 -0.935 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.873 -0.266 -1.877 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.325 0.168 -0.641 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.648 0.512 0.775 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.169 -2.202 -0.789 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.535 -4.515 0.184 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.062 -0.839 1.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.547 -5.553 1.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.325 -2.505 2.861 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.597 -4.826 2.957 1.00 0.00 H new ATOM 214 N GLN A 16 -2.968 1.549 0.666 1.00 0.00 N ATOM 215 CA GLN A 16 -4.054 1.858 1.590 1.00 0.00 C ATOM 216 C GLN A 16 -5.298 2.360 0.876 1.00 0.00 C ATOM 217 O GLN A 16 -6.378 2.442 1.456 1.00 0.00 O ATOM 218 CB GLN A 16 -3.566 2.863 2.616 1.00 0.00 C ATOM 219 CG GLN A 16 -2.604 2.250 3.608 1.00 0.00 C ATOM 220 CD GLN A 16 -3.314 1.301 4.553 1.00 0.00 C ATOM 221 OE1 GLN A 16 -3.457 0.108 4.286 1.00 0.00 O ATOM 222 NE2 GLN A 16 -3.749 1.817 5.661 1.00 0.00 N ATOM 0 H GLN A 16 -2.153 2.151 0.787 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.346 0.936 2.094 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.078 3.693 2.105 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.421 3.277 3.151 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.820 1.714 3.073 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.117 3.039 4.181 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.613 2.810 5.849 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.227 1.229 6.344 1.00 0.00 H new ATOM 231 N ILE A 17 -5.134 2.697 -0.365 1.00 0.00 N ATOM 232 CA ILE A 17 -6.214 3.126 -1.194 1.00 0.00 C ATOM 233 C ILE A 17 -6.667 1.970 -2.140 1.00 0.00 C ATOM 234 O ILE A 17 -7.754 2.007 -2.718 1.00 0.00 O ATOM 235 CB ILE A 17 -5.793 4.427 -1.970 1.00 0.00 C ATOM 236 CG1 ILE A 17 -5.580 5.553 -0.943 1.00 0.00 C ATOM 237 CG2 ILE A 17 -6.830 4.851 -3.016 1.00 0.00 C ATOM 238 CD1 ILE A 17 -5.142 6.861 -1.537 1.00 0.00 C ATOM 0 H ILE A 17 -4.230 2.681 -0.837 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.080 3.378 -0.582 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.873 4.220 -2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.510 5.710 -0.396 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.834 5.230 -0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.489 5.754 -3.522 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.957 4.052 -3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.783 5.048 -2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.016 7.597 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.195 6.725 -2.059 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.897 7.212 -2.241 1.00 0.00 H new ATOM 250 N TYR A 18 -5.879 0.895 -2.210 1.00 0.00 N ATOM 251 CA TYR A 18 -6.162 -0.181 -3.169 1.00 0.00 C ATOM 252 C TYR A 18 -6.592 -1.499 -2.508 1.00 0.00 C ATOM 253 O TYR A 18 -7.498 -2.150 -2.978 1.00 0.00 O ATOM 254 CB TYR A 18 -4.979 -0.337 -4.172 1.00 0.00 C ATOM 255 CG TYR A 18 -4.053 -1.550 -4.100 1.00 0.00 C ATOM 256 CD1 TYR A 18 -3.276 -1.805 -3.000 1.00 0.00 C ATOM 257 CD2 TYR A 18 -3.888 -2.366 -5.213 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.358 -2.825 -2.988 1.00 0.00 C ATOM 259 CE2 TYR A 18 -2.989 -3.410 -5.205 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.221 -3.630 -4.088 1.00 0.00 C ATOM 261 OH TYR A 18 -1.269 -4.631 -4.090 1.00 0.00 O ATOM 0 H TYR A 18 -5.055 0.745 -1.628 1.00 0.00 H new ATOM 0 HA TYR A 18 -7.040 0.114 -3.744 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.404 -0.316 -5.176 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.354 0.551 -4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.389 -1.188 -2.121 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.475 -2.178 -6.100 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.746 -2.993 -2.114 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.889 -4.050 -6.069 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.301 -5.111 -4.944 1.00 0.00 H new ATOM 271 N LEU A 19 -5.949 -1.878 -1.427 1.00 0.00 N ATOM 272 CA LEU A 19 -6.301 -3.120 -0.738 1.00 0.00 C ATOM 273 C LEU A 19 -7.031 -2.849 0.538 1.00 0.00 C ATOM 274 O LEU A 19 -7.669 -3.733 1.113 1.00 0.00 O ATOM 275 CB LEU A 19 -5.069 -3.969 -0.457 1.00 0.00 C ATOM 276 CG LEU A 19 -4.663 -4.966 -1.527 1.00 0.00 C ATOM 277 CD1 LEU A 19 -3.349 -5.616 -1.153 1.00 0.00 C ATOM 278 CD2 LEU A 19 -5.723 -6.023 -1.643 1.00 0.00 C ATOM 0 H LEU A 19 -5.184 -1.356 -1.001 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.961 -3.675 -1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.228 -3.298 -0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.239 -4.517 0.470 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.549 -4.447 -2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.064 -6.330 -1.925 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.577 -4.851 -1.063 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.458 -6.135 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.437 -6.742 -2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.832 -6.536 -0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.671 -5.559 -1.916 1.00 0.00 H new ATOM 290 N ASN A 20 -6.931 -1.657 0.985 1.00 0.00 N ATOM 291 CA ASN A 20 -7.555 -1.257 2.194 1.00 0.00 C ATOM 292 C ASN A 20 -8.828 -0.527 1.873 1.00 0.00 C ATOM 293 O ASN A 20 -8.770 0.603 1.380 1.00 0.00 O ATOM 294 CB ASN A 20 -6.592 -0.429 3.040 1.00 0.00 C ATOM 295 CG ASN A 20 -7.231 0.225 4.251 1.00 0.00 C ATOM 296 OD1 ASN A 20 -7.321 -0.373 5.322 1.00 0.00 O ATOM 297 ND2 ASN A 20 -7.627 1.455 4.108 1.00 0.00 N ATOM 298 OXT ASN A 20 -9.916 -1.099 2.093 1.00 0.00 O ATOM 0 H ASN A 20 -6.407 -0.917 0.518 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.816 -2.130 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -5.777 -1.071 3.375 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -6.150 0.346 2.414 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.028 1.957 4.900 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.536 1.918 3.204 1.00 0.00 H new TER 305 ASN A 20