USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 147 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 CYS N :NH3+ 141:sc= 0.292 (180deg=0.013) USER MOD Single : A 2 SER OG : rot 180:sc= 0.101 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -155:sc= 0 (180deg=-1.07) USER MOD Single : A 7 THR OG1 : rot -81:sc= 1.41 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -1.69 X(o=-1.7,f=-1.7) USER MOD Single : A 17 GLN : amide:sc= -0.301 K(o=-0.3,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.842 2.971 3.815 1.00 0.00 N ATOM 2 CA CYS A 1 5.027 1.864 4.394 1.00 0.00 C ATOM 3 C CYS A 1 5.759 0.512 4.227 1.00 0.00 C ATOM 4 O CYS A 1 6.857 0.454 3.707 1.00 0.00 O ATOM 5 CB CYS A 1 3.675 1.764 3.688 1.00 0.00 C ATOM 6 SG CYS A 1 2.721 3.272 3.401 1.00 0.00 S ATOM 0 H1 CYS A 1 5.216 3.647 3.332 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.356 3.458 4.576 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.522 2.581 3.132 1.00 0.00 H new ATOM 0 HA CYS A 1 4.878 2.082 5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.844 1.292 2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.050 1.085 4.269 1.00 0.00 H new ATOM 13 N SER A 2 5.111 -0.532 4.683 1.00 0.00 N ATOM 14 CA SER A 2 5.674 -1.919 4.601 1.00 0.00 C ATOM 15 C SER A 2 4.653 -2.802 3.852 1.00 0.00 C ATOM 16 O SER A 2 3.651 -2.323 3.355 1.00 0.00 O ATOM 17 CB SER A 2 5.913 -2.435 6.046 1.00 0.00 C ATOM 18 OG SER A 2 6.556 -3.697 5.917 1.00 0.00 O ATOM 0 H SER A 2 4.191 -0.480 5.120 1.00 0.00 H new ATOM 0 HA SER A 2 6.622 -1.941 4.064 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.533 -1.738 6.610 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.971 -2.532 6.585 1.00 0.00 H new ATOM 0 HG SER A 2 6.732 -4.067 6.807 1.00 0.00 H new ATOM 24 N CYS A 3 4.954 -4.071 3.793 1.00 0.00 N ATOM 25 CA CYS A 3 4.094 -5.088 3.115 1.00 0.00 C ATOM 26 C CYS A 3 3.882 -6.284 4.048 1.00 0.00 C ATOM 27 O CYS A 3 2.763 -6.718 4.226 1.00 0.00 O ATOM 28 CB CYS A 3 4.762 -5.587 1.848 1.00 0.00 C ATOM 29 SG CYS A 3 5.048 -4.465 0.463 1.00 0.00 S ATOM 0 H CYS A 3 5.800 -4.462 4.206 1.00 0.00 H new ATOM 0 HA CYS A 3 3.140 -4.621 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.730 -5.998 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.162 -6.416 1.472 1.00 0.00 H new ATOM 34 N LYS A 4 5.001 -6.732 4.586 1.00 0.00 N ATOM 35 CA LYS A 4 5.137 -7.899 5.534 1.00 0.00 C ATOM 36 C LYS A 4 3.839 -8.723 5.671 1.00 0.00 C ATOM 37 O LYS A 4 3.292 -8.904 6.745 1.00 0.00 O ATOM 38 CB LYS A 4 5.588 -7.339 6.918 1.00 0.00 C ATOM 39 CG LYS A 4 6.135 -8.508 7.800 1.00 0.00 C ATOM 40 CD LYS A 4 6.302 -8.079 9.280 1.00 0.00 C ATOM 41 CE LYS A 4 7.311 -6.927 9.442 1.00 0.00 C ATOM 42 NZ LYS A 4 7.336 -6.485 10.867 1.00 0.00 N ATOM 0 H LYS A 4 5.900 -6.294 4.385 1.00 0.00 H new ATOM 0 HA LYS A 4 5.878 -8.590 5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.359 -6.581 6.782 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.749 -6.854 7.417 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.454 -9.357 7.742 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.095 -8.842 7.407 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.335 -7.772 9.679 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.632 -8.934 9.869 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.304 -7.253 9.134 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.035 -6.094 8.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.017 -5.707 10.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.389 -6.158 11.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.619 -7.282 11.473 1.00 0.00 H new ATOM 56 N ASP A 5 3.418 -9.201 4.524 1.00 0.00 N ATOM 57 CA ASP A 5 2.183 -10.032 4.367 1.00 0.00 C ATOM 58 C ASP A 5 1.884 -10.080 2.855 1.00 0.00 C ATOM 59 O ASP A 5 1.582 -11.130 2.320 1.00 0.00 O ATOM 60 CB ASP A 5 0.957 -9.391 5.076 1.00 0.00 C ATOM 61 CG ASP A 5 0.008 -10.489 5.585 1.00 0.00 C ATOM 62 OD1 ASP A 5 -0.496 -11.214 4.741 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.159 -10.537 6.793 1.00 0.00 O ATOM 0 H ASP A 5 3.909 -9.038 3.645 1.00 0.00 H new ATOM 0 HA ASP A 5 2.348 -11.015 4.808 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.291 -8.773 5.909 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.429 -8.735 4.384 1.00 0.00 H new ATOM 68 N MET A 6 1.986 -8.930 2.223 1.00 0.00 N ATOM 69 CA MET A 6 1.724 -8.814 0.748 1.00 0.00 C ATOM 70 C MET A 6 3.034 -8.833 -0.065 1.00 0.00 C ATOM 71 O MET A 6 4.105 -9.015 0.483 1.00 0.00 O ATOM 72 CB MET A 6 0.990 -7.492 0.430 1.00 0.00 C ATOM 73 CG MET A 6 -0.293 -7.342 1.235 1.00 0.00 C ATOM 74 SD MET A 6 -0.150 -6.734 2.933 1.00 0.00 S ATOM 75 CE MET A 6 -0.210 -4.959 2.572 1.00 0.00 C ATOM 0 H MET A 6 2.244 -8.053 2.675 1.00 0.00 H new ATOM 0 HA MET A 6 1.110 -9.671 0.470 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.651 -6.651 0.641 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.756 -7.454 -0.634 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.954 -6.667 0.691 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.785 -8.314 1.266 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.289 -4.408 3.369 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.294 -4.763 1.625 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.249 -4.636 2.504 1.00 0.00 H new ATOM 85 N THR A 7 2.888 -8.637 -1.354 1.00 0.00 N ATOM 86 CA THR A 7 4.049 -8.625 -2.297 1.00 0.00 C ATOM 87 C THR A 7 4.557 -7.180 -2.531 1.00 0.00 C ATOM 88 O THR A 7 5.364 -6.703 -1.756 1.00 0.00 O ATOM 89 CB THR A 7 3.570 -9.305 -3.637 1.00 0.00 C ATOM 90 OG1 THR A 7 2.422 -8.588 -4.090 1.00 0.00 O ATOM 91 CG2 THR A 7 3.014 -10.721 -3.381 1.00 0.00 C ATOM 0 H THR A 7 1.985 -8.481 -1.803 1.00 0.00 H new ATOM 0 HA THR A 7 4.892 -9.178 -1.882 1.00 0.00 H new ATOM 0 HB THR A 7 4.417 -9.320 -4.323 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.629 -8.903 -3.608 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.693 -11.162 -4.325 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.791 -11.342 -2.936 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.164 -10.661 -2.701 1.00 0.00 H new ATOM 99 N ASP A 8 4.092 -6.526 -3.569 1.00 0.00 N ATOM 100 CA ASP A 8 4.525 -5.130 -3.871 1.00 0.00 C ATOM 101 C ASP A 8 3.328 -4.372 -4.462 1.00 0.00 C ATOM 102 O ASP A 8 2.888 -3.380 -3.917 1.00 0.00 O ATOM 103 CB ASP A 8 5.700 -5.174 -4.869 1.00 0.00 C ATOM 104 CG ASP A 8 6.715 -4.073 -4.513 1.00 0.00 C ATOM 105 OD1 ASP A 8 7.377 -4.263 -3.504 1.00 0.00 O ATOM 106 OD2 ASP A 8 6.772 -3.109 -5.259 1.00 0.00 O ATOM 0 H ASP A 8 3.418 -6.911 -4.230 1.00 0.00 H new ATOM 0 HA ASP A 8 4.860 -4.619 -2.969 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.181 -6.151 -4.838 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.334 -5.031 -5.886 1.00 0.00 H new ATOM 111 N LYS A 9 2.839 -4.874 -5.572 1.00 0.00 N ATOM 112 CA LYS A 9 1.670 -4.262 -6.291 1.00 0.00 C ATOM 113 C LYS A 9 0.556 -3.945 -5.279 1.00 0.00 C ATOM 114 O LYS A 9 0.063 -2.836 -5.185 1.00 0.00 O ATOM 115 CB LYS A 9 1.166 -5.260 -7.335 1.00 0.00 C ATOM 116 CG LYS A 9 0.449 -4.527 -8.500 1.00 0.00 C ATOM 117 CD LYS A 9 1.500 -4.146 -9.577 1.00 0.00 C ATOM 118 CE LYS A 9 0.818 -3.458 -10.771 1.00 0.00 C ATOM 119 NZ LYS A 9 1.793 -3.271 -11.884 1.00 0.00 N ATOM 0 H LYS A 9 3.213 -5.708 -6.024 1.00 0.00 H new ATOM 0 HA LYS A 9 1.969 -3.337 -6.783 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.003 -5.839 -7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.480 -5.966 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.319 -5.168 -8.933 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.053 -3.633 -8.131 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.248 -3.482 -9.145 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.024 -5.040 -9.915 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.025 -4.059 -11.113 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.417 -2.492 -10.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.320 -2.805 -12.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.584 -2.680 -11.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.156 -4.197 -12.187 1.00 0.00 H new ATOM 133 N GLU A 10 0.212 -4.977 -4.545 1.00 0.00 N ATOM 134 CA GLU A 10 -0.852 -4.890 -3.499 1.00 0.00 C ATOM 135 C GLU A 10 -0.486 -3.724 -2.567 1.00 0.00 C ATOM 136 O GLU A 10 -1.192 -2.739 -2.490 1.00 0.00 O ATOM 137 CB GLU A 10 -0.891 -6.200 -2.699 1.00 0.00 C ATOM 138 CG GLU A 10 -0.977 -7.437 -3.610 1.00 0.00 C ATOM 139 CD GLU A 10 -0.875 -8.667 -2.699 1.00 0.00 C ATOM 140 OE1 GLU A 10 -1.902 -9.098 -2.207 1.00 0.00 O ATOM 141 OE2 GLU A 10 0.245 -9.110 -2.534 1.00 0.00 O ATOM 0 H GLU A 10 0.638 -5.900 -4.632 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.830 -4.728 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.002 -6.270 -2.077 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.748 -6.187 -2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.915 -7.444 -4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.172 -7.433 -4.345 1.00 0.00 H new ATOM 148 N CYS A 11 0.625 -3.912 -1.890 1.00 0.00 N ATOM 149 CA CYS A 11 1.188 -2.913 -0.922 1.00 0.00 C ATOM 150 C CYS A 11 0.868 -1.474 -1.360 1.00 0.00 C ATOM 151 O CYS A 11 0.276 -0.698 -0.641 1.00 0.00 O ATOM 152 CB CYS A 11 2.711 -3.075 -0.843 1.00 0.00 C ATOM 153 SG CYS A 11 3.433 -4.726 -0.722 1.00 0.00 S ATOM 0 H CYS A 11 1.189 -4.758 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 11 0.734 -3.095 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.135 -2.599 -1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.054 -2.506 0.021 1.00 0.00 H new ATOM 158 N LEU A 12 1.290 -1.181 -2.568 1.00 0.00 N ATOM 159 CA LEU A 12 1.078 0.164 -3.174 1.00 0.00 C ATOM 160 C LEU A 12 -0.383 0.602 -3.134 1.00 0.00 C ATOM 161 O LEU A 12 -0.707 1.656 -2.622 1.00 0.00 O ATOM 162 CB LEU A 12 1.531 0.155 -4.610 1.00 0.00 C ATOM 163 CG LEU A 12 3.000 -0.300 -4.798 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.507 0.466 -6.007 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.936 -0.048 -3.582 1.00 0.00 C ATOM 0 H LEU A 12 1.785 -1.839 -3.171 1.00 0.00 H new ATOM 0 HA LEU A 12 1.662 0.869 -2.583 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.880 -0.505 -5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.414 1.156 -5.025 1.00 0.00 H new ATOM 0 HG LEU A 12 3.014 -1.383 -4.919 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.545 0.194 -6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.898 0.218 -6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.443 1.537 -5.813 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.940 -0.402 -3.816 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.969 1.019 -3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.556 -0.585 -2.713 1.00 0.00 H new ATOM 177 N TYR A 13 -1.221 -0.228 -3.702 1.00 0.00 N ATOM 178 CA TYR A 13 -2.691 0.060 -3.744 1.00 0.00 C ATOM 179 C TYR A 13 -3.210 0.704 -2.438 1.00 0.00 C ATOM 180 O TYR A 13 -4.096 1.536 -2.451 1.00 0.00 O ATOM 181 CB TYR A 13 -3.472 -1.251 -4.003 1.00 0.00 C ATOM 182 CG TYR A 13 -4.911 -0.865 -4.386 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.153 -0.240 -5.596 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.978 -1.118 -3.542 1.00 0.00 C ATOM 185 CE1 TYR A 13 -6.432 0.126 -5.955 1.00 0.00 C ATOM 186 CE2 TYR A 13 -7.259 -0.750 -3.904 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.495 -0.125 -5.114 1.00 0.00 C ATOM 188 OH TYR A 13 -8.773 0.247 -5.479 1.00 0.00 O ATOM 0 H TYR A 13 -0.947 -1.105 -4.145 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.852 0.773 -4.552 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.003 -1.825 -4.803 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.468 -1.881 -3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.331 -0.037 -6.266 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.808 -1.606 -2.594 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.603 0.614 -6.903 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.083 -0.952 -3.236 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.402 -0.006 -4.771 1.00 0.00 H new ATOM 198 N PHE A 14 -2.608 0.270 -1.359 1.00 0.00 N ATOM 199 CA PHE A 14 -2.957 0.761 0.013 1.00 0.00 C ATOM 200 C PHE A 14 -2.105 1.988 0.395 1.00 0.00 C ATOM 201 O PHE A 14 -2.637 3.006 0.793 1.00 0.00 O ATOM 202 CB PHE A 14 -2.702 -0.380 1.038 1.00 0.00 C ATOM 203 CG PHE A 14 -3.046 -1.741 0.412 1.00 0.00 C ATOM 204 CD1 PHE A 14 -4.273 -1.980 -0.185 1.00 0.00 C ATOM 205 CD2 PHE A 14 -2.103 -2.751 0.437 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.544 -3.211 -0.748 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.374 -3.978 -0.125 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.593 -4.208 -0.720 1.00 0.00 C ATOM 0 H PHE A 14 -1.864 -0.428 -1.372 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.007 1.055 0.023 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.659 -0.370 1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.306 -0.219 1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.020 -1.201 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.144 -2.576 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.503 -3.393 -1.211 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.630 -4.760 -0.099 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.804 -5.169 -1.165 1.00 0.00 H new ATOM 218 N CYS A 15 -0.807 1.852 0.257 1.00 0.00 N ATOM 219 CA CYS A 15 0.132 2.967 0.599 1.00 0.00 C ATOM 220 C CYS A 15 0.190 4.035 -0.504 1.00 0.00 C ATOM 221 O CYS A 15 -0.201 5.161 -0.269 1.00 0.00 O ATOM 222 CB CYS A 15 1.521 2.377 0.820 1.00 0.00 C ATOM 223 SG CYS A 15 2.829 3.486 1.397 1.00 0.00 S ATOM 0 H CYS A 15 -0.353 1.004 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.230 3.459 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.429 1.565 1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.849 1.933 -0.120 1.00 0.00 H new ATOM 228 N HIS A 16 0.671 3.656 -1.667 1.00 0.00 N ATOM 229 CA HIS A 16 0.775 4.609 -2.825 1.00 0.00 C ATOM 230 C HIS A 16 -0.497 5.428 -3.006 1.00 0.00 C ATOM 231 O HIS A 16 -0.480 6.645 -3.023 1.00 0.00 O ATOM 232 CB HIS A 16 1.030 3.841 -4.126 1.00 0.00 C ATOM 233 CG HIS A 16 2.517 3.819 -4.439 1.00 0.00 C ATOM 234 ND1 HIS A 16 3.015 4.194 -5.566 1.00 0.00 N ATOM 235 CD2 HIS A 16 3.608 3.435 -3.689 1.00 0.00 C ATOM 236 CE1 HIS A 16 4.302 4.065 -5.539 1.00 0.00 C ATOM 237 NE2 HIS A 16 4.714 3.595 -4.388 1.00 0.00 N ATOM 0 H HIS A 16 1.001 2.712 -1.867 1.00 0.00 H new ATOM 0 HA HIS A 16 1.604 5.281 -2.603 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.655 2.822 -4.035 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.485 4.309 -4.946 1.00 0.00 H new ATOM 0 HD1 HIS A 16 2.476 4.540 -6.360 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.563 3.059 -2.678 1.00 0.00 H new ATOM 0 HE1 HIS A 16 4.955 4.314 -6.363 1.00 0.00 H new ATOM 245 N GLN A 17 -1.556 4.672 -3.135 1.00 0.00 N ATOM 246 CA GLN A 17 -2.922 5.228 -3.332 1.00 0.00 C ATOM 247 C GLN A 17 -2.893 6.175 -4.551 1.00 0.00 C ATOM 248 O GLN A 17 -3.062 7.376 -4.450 1.00 0.00 O ATOM 249 CB GLN A 17 -3.342 5.966 -2.024 1.00 0.00 C ATOM 250 CG GLN A 17 -4.750 5.507 -1.572 1.00 0.00 C ATOM 251 CD GLN A 17 -5.828 5.902 -2.595 1.00 0.00 C ATOM 252 OE1 GLN A 17 -5.847 5.453 -3.724 1.00 0.00 O ATOM 253 NE2 GLN A 17 -6.753 6.749 -2.235 1.00 0.00 N ATOM 0 H GLN A 17 -1.524 3.653 -3.110 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.654 4.446 -3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.617 5.764 -1.236 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.340 7.043 -2.190 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.755 4.425 -1.436 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.985 5.951 -0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.751 7.135 -1.291 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.478 7.025 -2.898 1.00 0.00 H new ATOM 262 N ASP A 18 -2.668 5.558 -5.683 1.00 0.00 N ATOM 263 CA ASP A 18 -2.604 6.309 -6.972 1.00 0.00 C ATOM 264 C ASP A 18 -3.977 6.391 -7.638 1.00 0.00 C ATOM 265 O ASP A 18 -4.354 7.451 -8.104 1.00 0.00 O ATOM 266 CB ASP A 18 -1.613 5.605 -7.913 1.00 0.00 C ATOM 267 CG ASP A 18 -0.149 5.866 -7.488 1.00 0.00 C ATOM 268 OD1 ASP A 18 0.189 7.037 -7.402 1.00 0.00 O ATOM 269 OD2 ASP A 18 0.563 4.899 -7.270 1.00 0.00 O ATOM 0 H ASP A 18 -2.524 4.552 -5.769 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.271 7.326 -6.765 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.808 4.533 -7.913 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.765 5.956 -8.933 1.00 0.00 H new ATOM 274 N VAL A 19 -4.682 5.287 -7.670 1.00 0.00 N ATOM 275 CA VAL A 19 -6.032 5.278 -8.299 1.00 0.00 C ATOM 276 C VAL A 19 -7.117 5.003 -7.251 1.00 0.00 C ATOM 277 O VAL A 19 -6.946 4.191 -6.361 1.00 0.00 O ATOM 278 CB VAL A 19 -6.045 4.196 -9.396 1.00 0.00 C ATOM 279 CG1 VAL A 19 -5.017 4.541 -10.490 1.00 0.00 C ATOM 280 CG2 VAL A 19 -5.767 2.776 -8.843 1.00 0.00 C ATOM 0 H VAL A 19 -4.377 4.392 -7.286 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.244 6.253 -8.738 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.050 4.185 -9.818 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.034 3.771 -11.261 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.268 5.504 -10.934 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.021 4.593 -10.050 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.789 2.056 -9.661 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.786 2.756 -8.368 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.530 2.515 -8.110 1.00 0.00 H new ATOM 290 N ILE A 20 -8.208 5.706 -7.415 1.00 0.00 N ATOM 291 CA ILE A 20 -9.384 5.588 -6.503 1.00 0.00 C ATOM 292 C ILE A 20 -10.612 5.177 -7.335 1.00 0.00 C ATOM 293 O ILE A 20 -11.351 6.002 -7.832 1.00 0.00 O ATOM 294 CB ILE A 20 -9.554 6.981 -5.775 1.00 0.00 C ATOM 295 CG1 ILE A 20 -10.771 6.939 -4.796 1.00 0.00 C ATOM 296 CG2 ILE A 20 -9.645 8.164 -6.787 1.00 0.00 C ATOM 297 CD1 ILE A 20 -10.873 8.243 -3.971 1.00 0.00 C ATOM 0 H ILE A 20 -8.335 6.380 -8.170 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.254 4.822 -5.739 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.658 7.164 -5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.691 6.791 -5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.670 6.087 -4.123 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.761 9.101 -6.242 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.734 8.202 -7.385 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.503 8.017 -7.443 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.729 8.183 -3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.962 8.376 -3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.999 9.091 -4.644 1.00 0.00 H new