USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -34:sc= 0.209 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N LEU A 4 -13.141 14.722 -5.255 1.00 0.00 N ATOM 55 CA LEU A 4 -11.783 14.199 -5.283 1.00 0.00 C ATOM 56 C LEU A 4 -11.389 13.592 -3.936 1.00 0.00 C ATOM 57 O LEU A 4 -10.475 12.771 -3.863 1.00 0.00 O ATOM 58 CB LEU A 4 -10.791 15.293 -5.681 1.00 0.00 C ATOM 59 CG LEU A 4 -10.833 15.700 -7.155 1.00 0.00 C ATOM 60 CD1 LEU A 4 -11.855 16.805 -7.374 1.00 0.00 C ATOM 61 CD2 LEU A 4 -9.456 16.145 -7.623 1.00 0.00 C ATOM 0 HA LEU A 4 -11.752 13.407 -6.031 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.983 16.175 -5.071 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.783 14.953 -5.442 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.133 14.833 -7.744 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.871 17.082 -8.428 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.842 16.452 -7.076 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.585 17.674 -6.775 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.504 16.431 -8.674 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.128 16.998 -7.029 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.748 15.325 -7.502 1.00 0.00 H new ATOM 73 N MET A 5 -12.077 14.000 -2.873 1.00 0.00 N ATOM 74 CA MET A 5 -11.787 13.494 -1.534 1.00 0.00 C ATOM 75 C MET A 5 -11.768 11.968 -1.508 1.00 0.00 C ATOM 76 O MET A 5 -11.025 11.361 -0.737 1.00 0.00 O ATOM 77 CB MET A 5 -12.821 14.019 -0.536 1.00 0.00 C ATOM 78 CG MET A 5 -12.251 14.278 0.849 1.00 0.00 C ATOM 79 SD MET A 5 -11.837 12.758 1.726 1.00 0.00 S ATOM 80 CE MET A 5 -10.410 13.290 2.669 1.00 0.00 C ATOM 0 H MET A 5 -12.838 14.678 -2.912 1.00 0.00 H new ATOM 0 HA MET A 5 -10.797 13.850 -1.250 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.250 14.944 -0.922 1.00 0.00 H new ATOM 0 HB3 MET A 5 -13.635 13.299 -0.456 1.00 0.00 H new ATOM 0 HG2 MET A 5 -11.358 14.896 0.760 1.00 0.00 H new ATOM 0 HG3 MET A 5 -12.974 14.845 1.435 1.00 0.00 H new ATOM 0 HE1 MET A 5 -10.037 12.457 3.266 1.00 0.00 H new ATOM 0 HE2 MET A 5 -9.629 13.627 1.988 1.00 0.00 H new ATOM 0 HE3 MET A 5 -10.695 14.110 3.328 1.00 0.00 H new ATOM 90 N SER A 6 -12.589 11.352 -2.352 1.00 0.00 N ATOM 91 CA SER A 6 -12.661 9.896 -2.420 1.00 0.00 C ATOM 92 C SER A 6 -11.624 9.329 -3.390 1.00 0.00 C ATOM 93 O SER A 6 -11.518 8.115 -3.555 1.00 0.00 O ATOM 94 CB SER A 6 -14.063 9.454 -2.842 1.00 0.00 C ATOM 95 OG SER A 6 -14.265 8.076 -2.578 1.00 0.00 O ATOM 0 H SER A 6 -13.213 11.837 -2.997 1.00 0.00 H new ATOM 0 HA SER A 6 -12.443 9.507 -1.425 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.809 10.043 -2.309 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.204 9.648 -3.905 1.00 0.00 H new ATOM 0 HG SER A 6 -13.423 7.591 -2.706 1.00 0.00 H new ATOM 101 N LEU A 7 -10.859 10.210 -4.028 1.00 0.00 N ATOM 102 CA LEU A 7 -9.833 9.786 -4.973 1.00 0.00 C ATOM 103 C LEU A 7 -8.441 10.220 -4.511 1.00 0.00 C ATOM 104 O LEU A 7 -7.437 9.859 -5.125 1.00 0.00 O ATOM 105 CB LEU A 7 -10.122 10.359 -6.362 1.00 0.00 C ATOM 106 CG LEU A 7 -9.740 9.450 -7.530 1.00 0.00 C ATOM 107 CD1 LEU A 7 -10.680 9.669 -8.706 1.00 0.00 C ATOM 108 CD2 LEU A 7 -8.297 9.694 -7.945 1.00 0.00 C ATOM 0 H LEU A 7 -10.931 11.220 -3.908 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.853 8.697 -5.022 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.186 10.585 -6.431 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.588 11.303 -6.467 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.833 8.414 -7.205 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.393 9.014 -9.528 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.702 9.443 -8.402 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.619 10.707 -9.032 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.042 9.038 -8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.177 10.733 -8.251 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.636 9.486 -7.104 1.00 0.00 H new ATOM 120 N VAL A 8 -8.385 11.000 -3.433 1.00 0.00 N ATOM 121 CA VAL A 8 -7.114 11.482 -2.905 1.00 0.00 C ATOM 122 C VAL A 8 -6.590 10.579 -1.791 1.00 0.00 C ATOM 123 O VAL A 8 -5.390 10.552 -1.523 1.00 0.00 O ATOM 124 CB VAL A 8 -7.244 12.921 -2.366 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.881 13.480 -1.980 1.00 0.00 C ATOM 126 CG2 VAL A 8 -7.927 13.820 -3.389 1.00 0.00 C ATOM 0 H VAL A 8 -9.204 11.310 -2.910 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.406 11.469 -3.734 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.864 12.893 -1.470 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.998 14.496 -1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.437 12.854 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.231 13.491 -2.855 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.009 14.830 -2.988 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.339 13.840 -4.306 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.923 13.434 -3.605 1.00 0.00 H new ATOM 136 N ILE A 9 -7.491 9.849 -1.138 1.00 0.00 N ATOM 137 CA ILE A 9 -7.107 8.956 -0.048 1.00 0.00 C ATOM 138 C ILE A 9 -7.579 7.526 -0.303 1.00 0.00 C ATOM 139 O ILE A 9 -6.857 6.570 -0.027 1.00 0.00 O ATOM 140 CB ILE A 9 -7.678 9.452 1.302 1.00 0.00 C ATOM 141 CG1 ILE A 9 -6.994 10.754 1.722 1.00 0.00 C ATOM 142 CG2 ILE A 9 -7.515 8.394 2.388 1.00 0.00 C ATOM 143 CD1 ILE A 9 -5.481 10.671 1.712 1.00 0.00 C ATOM 0 H ILE A 9 -8.490 9.858 -1.344 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.018 8.961 -0.001 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.743 9.640 1.170 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.311 11.554 1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.329 11.025 2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.925 8.769 3.326 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.047 7.488 2.096 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.457 8.167 2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.062 11.629 2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.155 9.893 2.403 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.136 10.431 0.706 1.00 0.00 H new ATOM 155 N ALA A 10 -8.793 7.383 -0.821 1.00 0.00 N ATOM 156 CA ALA A 10 -9.355 6.064 -1.099 1.00 0.00 C ATOM 157 C ALA A 10 -8.382 5.184 -1.886 1.00 0.00 C ATOM 158 O ALA A 10 -8.083 4.063 -1.474 1.00 0.00 O ATOM 159 CB ALA A 10 -10.673 6.198 -1.845 1.00 0.00 C ATOM 0 H ALA A 10 -9.408 8.162 -1.057 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.536 5.575 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.080 5.207 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.379 6.764 -1.238 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.506 6.719 -2.788 1.00 0.00 H new ATOM 165 N PRO A 11 -7.879 5.669 -3.037 1.00 0.00 N ATOM 166 CA PRO A 11 -6.948 4.901 -3.871 1.00 0.00 C ATOM 167 C PRO A 11 -5.581 4.713 -3.216 1.00 0.00 C ATOM 168 O PRO A 11 -5.081 3.593 -3.117 1.00 0.00 O ATOM 169 CB PRO A 11 -6.820 5.744 -5.142 1.00 0.00 C ATOM 170 CG PRO A 11 -7.170 7.129 -4.722 1.00 0.00 C ATOM 171 CD PRO A 11 -8.184 6.990 -3.621 1.00 0.00 C ATOM 0 HA PRO A 11 -7.314 3.890 -4.048 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.809 5.698 -5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.492 5.386 -5.922 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.287 7.665 -4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.578 7.698 -5.558 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.088 7.787 -2.884 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.203 7.033 -4.006 1.00 0.00 H new ATOM 179 N ILE A 12 -4.977 5.815 -2.780 1.00 0.00 N ATOM 180 CA ILE A 12 -3.662 5.767 -2.146 1.00 0.00 C ATOM 181 C ILE A 12 -3.641 4.811 -0.962 1.00 0.00 C ATOM 182 O ILE A 12 -2.609 4.220 -0.645 1.00 0.00 O ATOM 183 CB ILE A 12 -3.209 7.163 -1.673 1.00 0.00 C ATOM 184 CG1 ILE A 12 -4.286 7.814 -0.812 1.00 0.00 C ATOM 185 CG2 ILE A 12 -2.875 8.045 -2.866 1.00 0.00 C ATOM 186 CD1 ILE A 12 -4.184 7.474 0.662 1.00 0.00 C ATOM 0 H ILE A 12 -5.376 6.751 -2.854 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.970 5.405 -2.906 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.311 7.046 -1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.227 8.896 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.265 7.507 -1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.557 9.027 -2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.071 7.588 -3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.757 8.153 -3.497 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.984 7.975 1.207 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.274 6.396 0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.220 7.807 1.046 1.00 0.00 H new ATOM 198 N PHE A 13 -4.784 4.666 -0.311 1.00 0.00 N ATOM 199 CA PHE A 13 -4.895 3.781 0.841 1.00 0.00 C ATOM 200 C PHE A 13 -4.602 2.340 0.446 1.00 0.00 C ATOM 201 O PHE A 13 -3.556 1.791 0.793 1.00 0.00 O ATOM 202 CB PHE A 13 -6.289 3.882 1.463 1.00 0.00 C ATOM 203 CG PHE A 13 -6.265 4.161 2.938 1.00 0.00 C ATOM 204 CD1 PHE A 13 -6.063 5.449 3.411 1.00 0.00 C ATOM 205 CD2 PHE A 13 -6.445 3.135 3.850 1.00 0.00 C ATOM 206 CE1 PHE A 13 -6.041 5.706 4.769 1.00 0.00 C ATOM 207 CE2 PHE A 13 -6.424 3.386 5.209 1.00 0.00 C ATOM 208 CZ PHE A 13 -6.222 4.673 5.669 1.00 0.00 C ATOM 0 H PHE A 13 -5.648 5.148 -0.559 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.157 4.094 1.580 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.847 4.672 0.960 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.826 2.950 1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.921 6.259 2.711 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.604 2.127 3.496 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.883 6.713 5.126 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.565 2.577 5.910 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.206 4.872 6.730 1.00 0.00 H new ATOM 218 N VAL A 14 -5.531 1.732 -0.284 1.00 0.00 N ATOM 219 CA VAL A 14 -5.373 0.353 -0.728 1.00 0.00 C ATOM 220 C VAL A 14 -4.041 0.151 -1.447 1.00 0.00 C ATOM 221 O VAL A 14 -3.508 -0.958 -1.481 1.00 0.00 O ATOM 222 CB VAL A 14 -6.520 -0.070 -1.667 1.00 0.00 C ATOM 223 CG1 VAL A 14 -6.434 -1.556 -1.982 1.00 0.00 C ATOM 224 CG2 VAL A 14 -7.870 0.277 -1.054 1.00 0.00 C ATOM 0 H VAL A 14 -6.401 2.173 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.396 -0.270 0.166 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.420 0.481 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.252 -1.835 -2.646 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.482 -1.770 -2.469 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -6.506 -2.129 -1.057 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -8.667 -0.029 -1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -7.982 -0.244 -0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.928 1.353 -0.888 1.00 0.00 H new ATOM 234 N GLY A 15 -3.508 1.228 -2.018 1.00 0.00 N ATOM 235 CA GLY A 15 -2.244 1.142 -2.724 1.00 0.00 C ATOM 236 C GLY A 15 -1.054 1.167 -1.786 1.00 0.00 C ATOM 237 O GLY A 15 -0.010 0.584 -2.081 1.00 0.00 O ATOM 0 H GLY A 15 -3.929 2.157 -2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.221 0.224 -3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.167 1.972 -3.427 1.00 0.00 H new ATOM 241 N LEU A 16 -1.210 1.844 -0.653 1.00 0.00 N ATOM 242 CA LEU A 16 -0.138 1.942 0.332 1.00 0.00 C ATOM 243 C LEU A 16 -0.121 0.719 1.242 1.00 0.00 C ATOM 244 O LEU A 16 0.933 0.309 1.727 1.00 0.00 O ATOM 245 CB LEU A 16 -0.299 3.212 1.169 1.00 0.00 C ATOM 246 CG LEU A 16 -0.077 4.521 0.410 1.00 0.00 C ATOM 247 CD1 LEU A 16 -0.927 5.633 1.004 1.00 0.00 C ATOM 248 CD2 LEU A 16 1.396 4.904 0.430 1.00 0.00 C ATOM 0 H LEU A 16 -2.067 2.332 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 16 0.810 1.987 -0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.302 3.223 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.402 3.170 2.003 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.381 4.375 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.756 6.557 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.980 5.361 0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.655 5.780 2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.537 5.838 -0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.725 5.032 1.461 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.983 4.117 -0.043 1.00 0.00 H new ATOM 260 N VAL A 17 -1.295 0.135 1.466 1.00 0.00 N ATOM 261 CA VAL A 17 -1.408 -1.047 2.314 1.00 0.00 C ATOM 262 C VAL A 17 -0.933 -2.283 1.571 1.00 0.00 C ATOM 263 O VAL A 17 -0.023 -2.982 2.015 1.00 0.00 O ATOM 264 CB VAL A 17 -2.857 -1.303 2.779 1.00 0.00 C ATOM 265 CG1 VAL A 17 -2.863 -2.021 4.121 1.00 0.00 C ATOM 266 CG2 VAL A 17 -3.654 -0.007 2.859 1.00 0.00 C ATOM 0 H VAL A 17 -2.179 0.460 1.073 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.785 -0.854 3.187 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.339 -1.941 2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.892 -2.195 4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.347 -2.976 4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.355 -1.407 4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.670 -0.224 3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.178 0.669 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.685 0.462 1.876 1.00 0.00 H new ATOM 276 N LEU A 18 -1.569 -2.547 0.434 1.00 0.00 N ATOM 277 CA LEU A 18 -1.231 -3.702 -0.383 1.00 0.00 C ATOM 278 C LEU A 18 0.279 -3.813 -0.575 1.00 0.00 C ATOM 279 O LEU A 18 0.830 -4.912 -0.630 1.00 0.00 O ATOM 280 CB LEU A 18 -1.927 -3.609 -1.743 1.00 0.00 C ATOM 281 CG LEU A 18 -3.295 -4.289 -1.817 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.086 -3.768 -3.007 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.135 -5.800 -1.901 1.00 0.00 C ATOM 0 H LEU A 18 -2.324 -1.973 0.058 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.577 -4.597 0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.047 -2.557 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.277 -4.051 -2.498 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.847 -4.052 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.056 -4.263 -3.044 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.231 -2.693 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.538 -3.975 -3.927 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.118 -6.268 -1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.564 -6.056 -2.793 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.608 -6.160 -1.017 1.00 0.00 H new ATOM 295 N GLU A 19 0.941 -2.664 -0.670 1.00 0.00 N ATOM 296 CA GLU A 19 2.387 -2.625 -0.850 1.00 0.00 C ATOM 297 C GLU A 19 3.099 -3.055 0.428 1.00 0.00 C ATOM 298 O GLU A 19 4.104 -3.764 0.384 1.00 0.00 O ATOM 299 CB GLU A 19 2.834 -1.216 -1.247 1.00 0.00 C ATOM 300 CG GLU A 19 2.766 -0.956 -2.743 1.00 0.00 C ATOM 301 CD GLU A 19 4.123 -1.053 -3.413 1.00 0.00 C ATOM 302 OE1 GLU A 19 4.965 -1.843 -2.937 1.00 0.00 O ATOM 303 OE2 GLU A 19 4.343 -0.340 -4.414 1.00 0.00 O ATOM 0 H GLU A 19 0.498 -1.747 -0.625 1.00 0.00 H new ATOM 0 HA GLU A 19 2.652 -3.320 -1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.210 -0.487 -0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.857 -1.058 -0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.086 -1.673 -3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.349 0.036 -2.917 1.00 0.00 H new ATOM 310 N MET A 20 2.567 -2.620 1.567 1.00 0.00 N ATOM 311 CA MET A 20 3.137 -2.949 2.861 1.00 0.00 C ATOM 312 C MET A 20 3.371 -4.449 3.009 1.00 0.00 C ATOM 313 O MET A 20 4.236 -4.876 3.772 1.00 0.00 O ATOM 314 CB MET A 20 2.208 -2.463 3.968 1.00 0.00 C ATOM 315 CG MET A 20 2.888 -2.379 5.314 1.00 0.00 C ATOM 316 SD MET A 20 1.723 -2.194 6.678 1.00 0.00 S ATOM 317 CE MET A 20 2.745 -2.682 8.065 1.00 0.00 C ATOM 0 H MET A 20 1.734 -2.033 1.615 1.00 0.00 H new ATOM 0 HA MET A 20 4.103 -2.450 2.939 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.818 -1.481 3.702 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.354 -3.136 4.040 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.484 -3.278 5.471 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.578 -1.535 5.315 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.164 -2.620 8.985 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.088 -3.706 7.921 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.606 -2.017 8.134 1.00 0.00 H new ATOM 327 N ILE A 21 2.592 -5.243 2.284 1.00 0.00 N ATOM 328 CA ILE A 21 2.715 -6.692 2.343 1.00 0.00 C ATOM 329 C ILE A 21 3.155 -7.259 0.998 1.00 0.00 C ATOM 330 O ILE A 21 3.932 -8.212 0.942 1.00 0.00 O ATOM 331 CB ILE A 21 1.388 -7.347 2.798 1.00 0.00 C ATOM 332 CG1 ILE A 21 1.399 -8.859 2.530 1.00 0.00 C ATOM 333 CG2 ILE A 21 0.195 -6.681 2.123 1.00 0.00 C ATOM 334 CD1 ILE A 21 1.257 -9.219 1.066 1.00 0.00 C ATOM 0 H ILE A 21 1.869 -4.906 1.649 1.00 0.00 H new ATOM 0 HA ILE A 21 3.482 -6.927 3.081 1.00 0.00 H new ATOM 0 HB ILE A 21 1.292 -7.200 3.874 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.330 -9.280 2.910 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.588 -9.324 3.090 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.726 -7.158 2.458 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.172 -5.623 2.386 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.284 -6.784 1.042 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.273 -10.303 0.955 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.313 -8.829 0.685 1.00 0.00 H new ATOM 0 HD13 ILE A 21 2.083 -8.784 0.503 1.00 0.00 H new ATOM 346 N SER A 22 2.648 -6.680 -0.083 1.00 0.00 N ATOM 347 CA SER A 22 2.985 -7.143 -1.424 1.00 0.00 C ATOM 348 C SER A 22 4.495 -7.231 -1.616 1.00 0.00 C ATOM 349 O SER A 22 4.984 -8.062 -2.381 1.00 0.00 O ATOM 350 CB SER A 22 2.373 -6.218 -2.476 1.00 0.00 C ATOM 351 OG SER A 22 2.792 -6.580 -3.781 1.00 0.00 O ATOM 0 H SER A 22 2.003 -5.890 -0.058 1.00 0.00 H new ATOM 0 HA SER A 22 2.570 -8.143 -1.546 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.286 -6.262 -2.415 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.662 -5.187 -2.271 1.00 0.00 H new ATOM 0 HG SER A 22 2.385 -5.974 -4.435 1.00 0.00 H new ATOM 357 N ARG A 23 5.230 -6.376 -0.915 1.00 0.00 N ATOM 358 CA ARG A 23 6.683 -6.373 -1.010 1.00 0.00 C ATOM 359 C ARG A 23 7.283 -7.378 -0.033 1.00 0.00 C ATOM 360 O ARG A 23 8.323 -7.979 -0.304 1.00 0.00 O ATOM 361 CB ARG A 23 7.237 -4.973 -0.736 1.00 0.00 C ATOM 362 CG ARG A 23 7.007 -4.495 0.689 1.00 0.00 C ATOM 363 CD ARG A 23 8.115 -4.960 1.619 1.00 0.00 C ATOM 364 NE ARG A 23 8.987 -3.860 2.025 1.00 0.00 N ATOM 365 CZ ARG A 23 8.674 -2.976 2.970 1.00 0.00 C ATOM 366 NH1 ARG A 23 7.514 -3.059 3.609 1.00 0.00 N ATOM 367 NH2 ARG A 23 9.525 -2.006 3.278 1.00 0.00 N ATOM 0 H ARG A 23 4.845 -5.679 -0.277 1.00 0.00 H new ATOM 0 HA ARG A 23 6.960 -6.663 -2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.307 -4.968 -0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.775 -4.267 -1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.951 -3.407 0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.048 -4.868 1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.676 -5.420 2.504 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.708 -5.728 1.121 1.00 0.00 H new ATOM 0 HE ARG A 23 9.888 -3.764 1.557 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.856 -3.803 3.377 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.280 -2.379 4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.419 -1.938 2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.286 -1.328 4.002 1.00 0.00 H new ATOM 381 N VAL A 24 6.610 -7.568 1.097 1.00 0.00 N ATOM 382 CA VAL A 24 7.069 -8.516 2.106 1.00 0.00 C ATOM 383 C VAL A 24 7.111 -9.924 1.529 1.00 0.00 C ATOM 384 O VAL A 24 7.851 -10.784 2.006 1.00 0.00 O ATOM 385 CB VAL A 24 6.164 -8.509 3.349 1.00 0.00 C ATOM 386 CG1 VAL A 24 6.820 -9.272 4.488 1.00 0.00 C ATOM 387 CG2 VAL A 24 5.841 -7.084 3.769 1.00 0.00 C ATOM 0 H VAL A 24 5.747 -7.080 1.337 1.00 0.00 H new ATOM 0 HA VAL A 24 8.070 -8.207 2.406 1.00 0.00 H new ATOM 0 HB VAL A 24 5.228 -9.008 3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.166 -9.257 5.360 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.994 -10.304 4.182 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.771 -8.803 4.740 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.200 -7.101 4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.765 -6.555 4.003 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.326 -6.573 2.955 1.00 0.00 H new ATOM 397 N LEU A 25 6.315 -10.143 0.486 1.00 0.00 N ATOM 398 CA LEU A 25 6.253 -11.436 -0.185 1.00 0.00 C ATOM 399 C LEU A 25 7.477 -11.674 -1.059 1.00 0.00 C ATOM 400 O LEU A 25 7.484 -12.578 -1.895 1.00 0.00 O ATOM 401 CB LEU A 25 4.982 -11.520 -1.032 1.00 0.00 C ATOM 402 CG LEU A 25 3.747 -12.074 -0.312 1.00 0.00 C ATOM 403 CD1 LEU A 25 3.663 -11.539 1.111 1.00 0.00 C ATOM 404 CD2 LEU A 25 2.484 -11.727 -1.085 1.00 0.00 C ATOM 0 H LEU A 25 5.700 -9.435 0.085 1.00 0.00 H new ATOM 0 HA LEU A 25 6.235 -12.211 0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.747 -10.523 -1.405 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.186 -12.145 -1.901 1.00 0.00 H new ATOM 0 HG LEU A 25 3.839 -13.159 -0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.779 -11.946 1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.554 -11.836 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.596 -10.451 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.616 -12.127 -0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.392 -10.644 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.538 -12.161 -2.083 1.00 0.00 H new ATOM 416 N ASP A 26 8.505 -10.856 -0.878 1.00 0.00 N ATOM 417 CA ASP A 26 9.714 -10.983 -1.667 1.00 0.00 C ATOM 418 C ASP A 26 10.928 -10.446 -0.912 1.00 0.00 C ATOM 419 O ASP A 26 12.017 -11.016 -0.986 1.00 0.00 O ATOM 420 CB ASP A 26 9.517 -10.237 -2.976 1.00 0.00 C ATOM 421 CG ASP A 26 10.443 -10.725 -4.073 1.00 0.00 C ATOM 422 OD1 ASP A 26 10.159 -11.792 -4.658 1.00 0.00 O ATOM 423 OD2 ASP A 26 11.451 -10.041 -4.348 1.00 0.00 O ATOM 0 H ASP A 26 8.522 -10.101 -0.193 1.00 0.00 H new ATOM 0 HA ASP A 26 9.905 -12.037 -1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.483 -10.350 -3.302 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.685 -9.173 -2.812 1.00 0.00 H new ATOM 428 N GLU A 27 10.734 -9.348 -0.186 1.00 0.00 N ATOM 429 CA GLU A 27 11.811 -8.733 0.586 1.00 0.00 C ATOM 430 C GLU A 27 12.561 -9.775 1.412 1.00 0.00 C ATOM 431 O GLU A 27 12.099 -10.904 1.575 1.00 0.00 O ATOM 432 CB GLU A 27 11.249 -7.647 1.506 1.00 0.00 C ATOM 433 CG GLU A 27 11.119 -6.290 0.835 1.00 0.00 C ATOM 434 CD GLU A 27 12.457 -5.722 0.403 1.00 0.00 C ATOM 435 OE1 GLU A 27 12.970 -6.148 -0.653 1.00 0.00 O ATOM 436 OE2 GLU A 27 12.993 -4.853 1.122 1.00 0.00 O ATOM 0 H GLU A 27 9.839 -8.865 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 27 12.512 -8.282 -0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.269 -7.960 1.868 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.895 -7.551 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.469 -6.380 -0.035 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.638 -5.594 1.522 1.00 0.00 H new