USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 PHE N :NH3+ -148:sc= 0.00187 (180deg=-0.331) USER MOD Single : A 9 SER OG : rot -10:sc= -1.03! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -21:sc= -0.378! USER MOD Single : A 18 GLN : amide:sc=-0.00994 X(o=-0.0099,f=0) USER MOD Single : A 21 HIS : no HD1:sc=-0.00151 X(o=-0.0015,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA PHE A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C PHE A 1 1.131 0.000 -2.451 1.00 0.00 C ATOM 4 O PHE A 1 0.005 0.487 -2.364 1.00 0.00 O ATOM 5 CB PHE A 1 2.908 -1.282 -1.266 1.00 0.00 C ATOM 6 CG PHE A 1 2.078 -2.564 -1.352 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.445 -3.040 -0.247 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.972 -3.227 -2.535 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.674 -4.230 -0.327 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.202 -4.417 -2.615 1.00 0.00 C ATOM 11 CZ PHE A 1 0.569 -4.894 -1.510 1.00 0.00 C ATOM 0 H1 PHE A 1 1.859 0.520 0.726 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.404 0.460 -0.148 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.176 -0.980 0.315 1.00 0.00 H new ATOM 0 HA PHE A 1 2.696 0.892 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.590 -1.245 -2.116 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.522 -1.318 -0.366 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.528 -2.513 0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.474 -2.848 -3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.171 -4.608 0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.119 -4.944 -3.554 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.017 -5.799 -1.571 1.00 0.00 H new ATOM 21 N LEU A 2 1.627 -0.552 -3.549 1.00 0.00 N ATOM 22 CA LEU A 2 0.832 -0.653 -4.761 1.00 0.00 C ATOM 23 C LEU A 2 -0.505 0.062 -4.549 1.00 0.00 C ATOM 24 O LEU A 2 -0.733 1.136 -5.103 1.00 0.00 O ATOM 25 CB LEU A 2 0.687 -2.115 -5.186 1.00 0.00 C ATOM 26 CG LEU A 2 0.098 -2.353 -6.578 1.00 0.00 C ATOM 27 CD1 LEU A 2 -1.416 -2.135 -6.578 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.801 -1.489 -7.626 1.00 0.00 C ATOM 0 H LEU A 2 2.570 -0.934 -3.624 1.00 0.00 H new ATOM 0 HA LEU A 2 1.334 -0.153 -5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.670 -2.584 -5.144 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.059 -2.625 -4.455 1.00 0.00 H new ATOM 0 HG LEU A 2 0.273 -3.394 -6.849 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.809 -2.311 -7.579 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.883 -2.828 -5.878 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.636 -1.111 -6.276 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.363 -1.678 -8.606 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.679 -0.436 -7.371 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.862 -1.736 -7.649 1.00 0.00 H new ATOM 40 N PRO A 3 -1.375 -0.580 -3.725 1.00 0.00 N ATOM 41 CA PRO A 3 -2.695 -0.034 -3.459 1.00 0.00 C ATOM 42 C PRO A 3 -2.613 1.157 -2.501 1.00 0.00 C ATOM 43 O PRO A 3 -2.948 2.280 -2.872 1.00 0.00 O ATOM 44 CB PRO A 3 -3.495 -1.196 -2.893 1.00 0.00 C ATOM 45 CG PRO A 3 -2.472 -2.221 -2.431 1.00 0.00 C ATOM 46 CD PRO A 3 -1.127 -1.838 -3.027 1.00 0.00 C ATOM 0 HA PRO A 3 -3.173 0.364 -4.354 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.123 -0.870 -2.064 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.158 -1.619 -3.648 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.416 -2.240 -1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.761 -3.221 -2.753 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.370 -1.718 -2.252 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.764 -2.605 -3.711 1.00 0.00 H new ATOM 54 N LEU A 4 -2.165 0.870 -1.288 1.00 0.00 N ATOM 55 CA LEU A 4 -2.064 1.897 -0.265 1.00 0.00 C ATOM 56 C LEU A 4 -0.987 2.906 -0.667 1.00 0.00 C ATOM 57 O LEU A 4 -1.077 4.084 -0.324 1.00 0.00 O ATOM 58 CB LEU A 4 -1.832 1.264 1.109 1.00 0.00 C ATOM 59 CG LEU A 4 -3.086 0.798 1.853 1.00 0.00 C ATOM 60 CD1 LEU A 4 -3.685 -0.445 1.193 1.00 0.00 C ATOM 61 CD2 LEU A 4 -2.790 0.573 3.337 1.00 0.00 C ATOM 0 H LEU A 4 -1.868 -0.059 -0.990 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.002 2.447 -0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.168 0.409 0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.309 1.986 1.736 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.835 1.588 1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.575 -0.755 1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.956 -0.215 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.952 -1.252 1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.697 0.242 3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.018 -0.189 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.444 1.505 3.784 1.00 0.00 H new ATOM 73 N LEU A 5 0.007 2.408 -1.387 1.00 0.00 N ATOM 74 CA LEU A 5 1.106 3.249 -1.830 1.00 0.00 C ATOM 75 C LEU A 5 0.575 4.303 -2.805 1.00 0.00 C ATOM 76 O LEU A 5 0.835 5.493 -2.639 1.00 0.00 O ATOM 77 CB LEU A 5 2.238 2.395 -2.404 1.00 0.00 C ATOM 78 CG LEU A 5 3.497 3.150 -2.833 1.00 0.00 C ATOM 79 CD1 LEU A 5 3.859 4.234 -1.815 1.00 0.00 C ATOM 80 CD2 LEU A 5 4.658 2.185 -3.080 1.00 0.00 C ATOM 0 H LEU A 5 0.074 1.432 -1.675 1.00 0.00 H new ATOM 0 HA LEU A 5 1.540 3.785 -0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.520 1.653 -1.658 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.854 1.850 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 5 3.289 3.652 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.758 4.756 -2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.037 4.944 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.041 3.775 -0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.541 2.748 -3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.876 1.635 -2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.386 1.483 -3.868 1.00 0.00 H new ATOM 92 N ILE A 6 -0.158 3.826 -3.800 1.00 0.00 N ATOM 93 CA ILE A 6 -0.712 4.709 -4.811 1.00 0.00 C ATOM 94 C ILE A 6 -1.770 5.610 -4.171 1.00 0.00 C ATOM 95 O ILE A 6 -1.907 6.775 -4.543 1.00 0.00 O ATOM 96 CB ILE A 6 -1.232 3.901 -6.002 1.00 0.00 C ATOM 97 CG1 ILE A 6 -2.388 2.991 -5.585 1.00 0.00 C ATOM 98 CG2 ILE A 6 -0.099 3.120 -6.670 1.00 0.00 C ATOM 99 CD1 ILE A 6 -2.776 2.042 -6.720 1.00 0.00 C ATOM 0 H ILE A 6 -0.381 2.839 -3.927 1.00 0.00 H new ATOM 0 HA ILE A 6 0.063 5.362 -5.212 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.623 4.598 -6.743 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.102 2.414 -4.706 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.249 3.597 -5.303 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.495 2.554 -7.513 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.662 3.815 -7.025 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.344 2.433 -5.949 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.600 1.406 -6.397 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.085 2.622 -7.590 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.920 1.421 -6.983 1.00 0.00 H new ATOM 111 N LEU A 7 -2.492 5.037 -3.219 1.00 0.00 N ATOM 112 CA LEU A 7 -3.541 5.771 -2.531 1.00 0.00 C ATOM 113 C LEU A 7 -2.944 7.027 -1.894 1.00 0.00 C ATOM 114 O LEU A 7 -3.450 8.130 -2.096 1.00 0.00 O ATOM 115 CB LEU A 7 -4.266 4.862 -1.537 1.00 0.00 C ATOM 116 CG LEU A 7 -5.622 5.364 -1.035 1.00 0.00 C ATOM 117 CD1 LEU A 7 -5.453 6.590 -0.135 1.00 0.00 C ATOM 118 CD2 LEU A 7 -6.572 5.636 -2.202 1.00 0.00 C ATOM 0 H LEU A 7 -2.371 4.073 -2.908 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.302 6.103 -3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.412 3.888 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.616 4.708 -0.675 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.074 4.579 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.431 6.927 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.837 6.328 0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.970 7.390 -0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.528 5.991 -1.818 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.139 6.394 -2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.727 4.717 -2.767 1.00 0.00 H new ATOM 130 N GLY A 8 -1.877 6.819 -1.137 1.00 0.00 N ATOM 131 CA GLY A 8 -1.206 7.921 -0.470 1.00 0.00 C ATOM 132 C GLY A 8 -0.785 8.995 -1.475 1.00 0.00 C ATOM 133 O GLY A 8 -0.831 10.186 -1.171 1.00 0.00 O ATOM 0 H GLY A 8 -1.460 5.903 -0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.869 8.357 0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.329 7.550 0.060 1.00 0.00 H new ATOM 137 N SER A 9 -0.385 8.536 -2.651 1.00 0.00 N ATOM 138 CA SER A 9 0.050 9.442 -3.700 1.00 0.00 C ATOM 139 C SER A 9 -1.128 9.792 -4.612 1.00 0.00 C ATOM 140 O SER A 9 -0.933 10.229 -5.745 1.00 0.00 O ATOM 141 CB SER A 9 1.190 8.832 -4.518 1.00 0.00 C ATOM 142 OG SER A 9 1.747 9.767 -5.438 1.00 0.00 O ATOM 0 H SER A 9 -0.353 7.548 -2.901 1.00 0.00 H new ATOM 0 HA SER A 9 0.422 10.353 -3.231 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.970 8.478 -3.844 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.821 7.963 -5.063 1.00 0.00 H new ATOM 0 HG SER A 9 1.184 10.568 -5.471 1.00 0.00 H new ATOM 148 N LEU A 10 -2.326 9.587 -4.082 1.00 0.00 N ATOM 149 CA LEU A 10 -3.535 9.867 -4.837 1.00 0.00 C ATOM 150 C LEU A 10 -4.331 10.965 -4.129 1.00 0.00 C ATOM 151 O LEU A 10 -4.179 11.169 -2.926 1.00 0.00 O ATOM 152 CB LEU A 10 -4.332 8.581 -5.067 1.00 0.00 C ATOM 153 CG LEU A 10 -4.464 8.124 -6.521 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.257 9.140 -7.345 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.091 7.837 -7.132 1.00 0.00 C ATOM 0 H LEU A 10 -2.484 9.231 -3.139 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.286 10.243 -5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.863 7.780 -4.496 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.333 8.720 -4.658 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.025 7.189 -6.536 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.336 8.791 -8.375 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.255 9.252 -6.922 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.745 10.102 -7.326 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.213 7.514 -8.166 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.484 8.742 -7.104 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.596 7.050 -6.562 1.00 0.00 H new ATOM 167 N LEU A 11 -5.161 11.645 -4.907 1.00 0.00 N ATOM 168 CA LEU A 11 -5.988 12.711 -4.368 1.00 0.00 C ATOM 169 C LEU A 11 -5.090 13.775 -3.732 1.00 0.00 C ATOM 170 O LEU A 11 -5.563 14.619 -2.974 1.00 0.00 O ATOM 171 CB LEU A 11 -7.039 12.143 -3.412 1.00 0.00 C ATOM 172 CG LEU A 11 -8.317 11.608 -4.062 1.00 0.00 C ATOM 173 CD1 LEU A 11 -9.001 12.691 -4.898 1.00 0.00 C ATOM 174 CD2 LEU A 11 -8.029 10.348 -4.880 1.00 0.00 C ATOM 0 H LEU A 11 -5.278 11.478 -5.906 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.547 13.200 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.582 11.337 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.315 12.923 -2.702 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.011 11.326 -3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.906 12.285 -5.349 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.261 13.534 -4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.324 13.026 -5.683 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.954 9.988 -5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.309 10.580 -5.664 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.619 9.577 -4.228 1.00 0.00 H new ATOM 186 N MET A 12 -3.810 13.699 -4.066 1.00 0.00 N ATOM 187 CA MET A 12 -2.839 14.635 -3.526 1.00 0.00 C ATOM 188 C MET A 12 -1.717 14.903 -4.531 1.00 0.00 C ATOM 189 O MET A 12 -1.674 15.965 -5.151 1.00 0.00 O ATOM 190 CB MET A 12 -2.244 14.067 -2.236 1.00 0.00 C ATOM 191 CG MET A 12 -3.244 14.164 -1.082 1.00 0.00 C ATOM 192 SD MET A 12 -2.495 13.571 0.426 1.00 0.00 S ATOM 193 CE MET A 12 -1.825 15.099 1.061 1.00 0.00 C ATOM 0 H MET A 12 -3.423 13.004 -4.704 1.00 0.00 H new ATOM 0 HA MET A 12 -3.347 15.576 -3.318 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.960 13.026 -2.390 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.334 14.611 -1.981 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.567 15.197 -0.956 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.134 13.578 -1.311 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.319 14.909 2.007 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.113 15.510 0.345 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.633 15.813 1.219 1.00 0.00 H new ATOM 203 N THR A 13 -0.836 13.922 -4.661 1.00 0.00 N ATOM 204 CA THR A 13 0.298 14.049 -5.560 1.00 0.00 C ATOM 205 C THR A 13 0.753 12.671 -6.043 1.00 0.00 C ATOM 206 O THR A 13 0.887 11.743 -5.247 1.00 0.00 O ATOM 207 CB THR A 13 1.394 14.829 -4.830 1.00 0.00 C ATOM 208 OG1 THR A 13 0.755 16.041 -4.438 1.00 0.00 O ATOM 209 CG2 THR A 13 2.513 15.285 -5.769 1.00 0.00 C ATOM 0 H THR A 13 -0.885 13.036 -4.159 1.00 0.00 H new ATOM 0 HA THR A 13 0.029 14.602 -6.460 1.00 0.00 H new ATOM 0 HB THR A 13 1.815 14.209 -4.038 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.034 16.192 -5.000 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.264 15.833 -5.201 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.975 14.414 -6.235 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.098 15.933 -6.542 1.00 0.00 H new ATOM 217 N PRO A 14 0.985 12.578 -7.380 1.00 0.00 N ATOM 218 CA PRO A 14 1.418 11.328 -7.980 1.00 0.00 C ATOM 219 C PRO A 14 2.891 11.052 -7.671 1.00 0.00 C ATOM 220 O PRO A 14 3.575 11.894 -7.092 1.00 0.00 O ATOM 221 CB PRO A 14 1.143 11.488 -9.466 1.00 0.00 C ATOM 222 CG PRO A 14 1.002 12.983 -9.705 1.00 0.00 C ATOM 223 CD PRO A 14 0.841 13.658 -8.353 1.00 0.00 C ATOM 0 HA PRO A 14 0.886 10.464 -7.581 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.956 11.072 -10.061 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.235 10.959 -9.754 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.879 13.371 -10.223 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.140 13.189 -10.339 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.596 14.429 -8.203 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.131 14.143 -8.266 1.00 0.00 H new ATOM 231 N PRO A 15 3.347 9.839 -8.081 1.00 0.00 N ATOM 232 CA PRO A 15 4.727 9.443 -7.859 1.00 0.00 C ATOM 233 C PRO A 15 5.667 10.163 -8.828 1.00 0.00 C ATOM 234 O PRO A 15 6.350 9.523 -9.627 1.00 0.00 O ATOM 235 CB PRO A 15 4.737 7.933 -8.033 1.00 0.00 C ATOM 236 CG PRO A 15 3.469 7.594 -8.799 1.00 0.00 C ATOM 237 CD PRO A 15 2.564 8.814 -8.766 1.00 0.00 C ATOM 0 HA PRO A 15 5.089 9.718 -6.868 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.622 7.609 -8.580 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.757 7.429 -7.067 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.706 7.322 -9.828 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.969 6.736 -8.349 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.291 9.131 -9.772 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.636 8.604 -8.235 1.00 0.00 H new ATOM 245 N VAL A 16 5.672 11.484 -8.727 1.00 0.00 N ATOM 246 CA VAL A 16 6.520 12.297 -9.581 1.00 0.00 C ATOM 247 C VAL A 16 7.979 11.879 -9.392 1.00 0.00 C ATOM 248 O VAL A 16 8.692 11.640 -10.365 1.00 0.00 O ATOM 249 CB VAL A 16 6.281 13.781 -9.295 1.00 0.00 C ATOM 250 CG1 VAL A 16 4.881 14.207 -9.740 1.00 0.00 C ATOM 251 CG2 VAL A 16 6.507 14.098 -7.815 1.00 0.00 C ATOM 0 H VAL A 16 5.102 12.012 -8.066 1.00 0.00 H new ATOM 0 HA VAL A 16 6.270 12.137 -10.630 1.00 0.00 H new ATOM 0 HB VAL A 16 7.005 14.354 -9.874 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.737 15.266 -9.525 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.772 14.036 -10.811 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.135 13.623 -9.201 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.331 15.159 -7.639 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.819 13.510 -7.208 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.533 13.851 -7.543 1.00 0.00 H new ATOM 261 N ILE A 17 8.380 11.803 -8.131 1.00 0.00 N ATOM 262 CA ILE A 17 9.743 11.422 -7.801 1.00 0.00 C ATOM 263 C ILE A 17 10.111 10.149 -8.567 1.00 0.00 C ATOM 264 O ILE A 17 11.280 9.925 -8.881 1.00 0.00 O ATOM 265 CB ILE A 17 9.913 11.299 -6.286 1.00 0.00 C ATOM 266 CG1 ILE A 17 8.844 10.384 -5.686 1.00 0.00 C ATOM 267 CG2 ILE A 17 9.926 12.677 -5.622 1.00 0.00 C ATOM 268 CD1 ILE A 17 9.176 10.029 -4.236 1.00 0.00 C ATOM 0 H ILE A 17 7.785 11.999 -7.326 1.00 0.00 H new ATOM 0 HA ILE A 17 10.442 12.197 -8.115 1.00 0.00 H new ATOM 0 HB ILE A 17 10.880 10.837 -6.088 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.873 10.876 -5.730 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.766 9.472 -6.279 1.00 0.00 H new ATOM 0 HG21 ILE A 17 10.048 12.561 -4.545 1.00 0.00 H new ATOM 0 HG22 ILE A 17 10.753 13.265 -6.020 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.986 13.189 -5.827 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.400 9.378 -3.834 1.00 0.00 H new ATOM 0 HD12 ILE A 17 10.136 9.515 -4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.229 10.941 -3.641 1.00 0.00 H new ATOM 280 N GLN A 18 9.093 9.348 -8.845 1.00 0.00 N ATOM 281 CA GLN A 18 9.298 8.094 -9.548 1.00 0.00 C ATOM 282 C GLN A 18 9.068 8.282 -11.049 1.00 0.00 C ATOM 283 O GLN A 18 9.836 7.779 -11.867 1.00 0.00 O ATOM 284 CB GLN A 18 8.391 6.996 -8.988 1.00 0.00 C ATOM 285 CG GLN A 18 8.654 6.776 -7.497 1.00 0.00 C ATOM 286 CD GLN A 18 7.758 5.668 -6.940 1.00 0.00 C ATOM 287 OE1 GLN A 18 7.869 4.506 -7.295 1.00 0.00 O ATOM 288 NE2 GLN A 18 6.864 6.091 -6.050 1.00 0.00 N ATOM 0 H GLN A 18 8.123 9.544 -8.596 1.00 0.00 H new ATOM 0 HA GLN A 18 10.331 7.780 -9.395 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.347 7.269 -9.140 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.560 6.067 -9.532 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.701 6.514 -7.344 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.474 7.703 -6.952 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.824 7.078 -5.797 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.219 5.428 -5.621 1.00 0.00 H new ATOM 297 N ALA A 19 8.006 9.009 -11.365 1.00 0.00 N ATOM 298 CA ALA A 19 7.661 9.266 -12.753 1.00 0.00 C ATOM 299 C ALA A 19 8.857 9.905 -13.461 1.00 0.00 C ATOM 300 O ALA A 19 9.262 9.456 -14.532 1.00 0.00 O ATOM 301 CB ALA A 19 6.409 10.143 -12.815 1.00 0.00 C ATOM 0 H ALA A 19 7.373 9.428 -10.684 1.00 0.00 H new ATOM 0 HA ALA A 19 7.431 8.334 -13.270 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.151 10.335 -13.856 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.581 9.631 -12.325 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.602 11.089 -12.308 1.00 0.00 H new ATOM 307 N ILE A 20 9.388 10.945 -12.835 1.00 0.00 N ATOM 308 CA ILE A 20 10.504 11.676 -13.411 1.00 0.00 C ATOM 309 C ILE A 20 11.722 10.754 -13.497 1.00 0.00 C ATOM 310 O ILE A 20 12.506 10.841 -14.441 1.00 0.00 O ATOM 311 CB ILE A 20 10.762 12.965 -12.628 1.00 0.00 C ATOM 312 CG1 ILE A 20 11.075 12.662 -11.161 1.00 0.00 C ATOM 313 CG2 ILE A 20 9.592 13.939 -12.775 1.00 0.00 C ATOM 314 CD1 ILE A 20 12.575 12.442 -10.954 1.00 0.00 C ATOM 0 H ILE A 20 9.066 11.299 -11.934 1.00 0.00 H new ATOM 0 HA ILE A 20 10.269 11.990 -14.428 1.00 0.00 H new ATOM 0 HB ILE A 20 11.641 13.452 -13.051 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.735 13.487 -10.535 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.527 11.775 -10.844 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.801 14.847 -12.209 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.458 14.190 -13.827 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.682 13.475 -12.394 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.770 12.229 -9.903 1.00 0.00 H new ATOM 0 HD12 ILE A 20 12.907 11.601 -11.563 1.00 0.00 H new ATOM 0 HD13 ILE A 20 13.118 13.340 -11.249 1.00 0.00 H new ATOM 326 N HIS A 21 11.844 9.892 -12.498 1.00 0.00 N ATOM 327 CA HIS A 21 12.970 8.977 -12.432 1.00 0.00 C ATOM 328 C HIS A 21 12.886 7.975 -13.586 1.00 0.00 C ATOM 329 O HIS A 21 13.876 7.729 -14.273 1.00 0.00 O ATOM 330 CB HIS A 21 13.040 8.299 -11.063 1.00 0.00 C ATOM 331 CG HIS A 21 13.973 7.113 -11.011 1.00 0.00 C ATOM 332 ND1 HIS A 21 15.225 7.118 -11.601 1.00 0.00 N ATOM 333 CD2 HIS A 21 13.824 5.886 -10.434 1.00 0.00 C ATOM 334 CE1 HIS A 21 15.795 5.941 -11.383 1.00 0.00 C ATOM 335 NE2 HIS A 21 14.925 5.179 -10.660 1.00 0.00 N ATOM 0 H HIS A 21 11.181 9.808 -11.727 1.00 0.00 H new ATOM 0 HA HIS A 21 13.901 9.532 -12.546 1.00 0.00 H new ATOM 0 HB2 HIS A 21 13.359 9.032 -10.322 1.00 0.00 H new ATOM 0 HB3 HIS A 21 12.039 7.974 -10.779 1.00 0.00 H new ATOM 0 HD2 HIS A 21 12.957 5.547 -9.886 1.00 0.00 H new ATOM 0 HE1 HIS A 21 16.776 5.639 -11.719 1.00 0.00 H new ATOM 0 HE2 HIS A 21 15.093 4.223 -10.345 1.00 0.00 H new ATOM 344 N ASP A 22 11.694 7.424 -13.763 1.00 0.00 N ATOM 345 CA ASP A 22 11.472 6.442 -14.810 1.00 0.00 C ATOM 346 C ASP A 22 11.782 7.072 -16.169 1.00 0.00 C ATOM 347 O ASP A 22 12.499 6.487 -16.979 1.00 0.00 O ATOM 348 CB ASP A 22 10.015 5.975 -14.827 1.00 0.00 C ATOM 349 CG ASP A 22 9.803 4.535 -15.299 1.00 0.00 C ATOM 350 OD1 ASP A 22 10.107 3.624 -14.499 1.00 0.00 O ATOM 351 OD2 ASP A 22 9.341 4.378 -16.450 1.00 0.00 O ATOM 0 H ASP A 22 10.872 7.639 -13.199 1.00 0.00 H new ATOM 0 HA ASP A 22 12.122 5.589 -14.615 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.605 6.076 -13.822 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.443 6.641 -15.473 1.00 0.00 H new ATOM 356 N ALA A 23 11.226 8.257 -16.377 1.00 0.00 N ATOM 357 CA ALA A 23 11.426 8.967 -17.628 1.00 0.00 C ATOM 358 C ALA A 23 12.925 9.082 -17.911 1.00 0.00 C ATOM 359 O ALA A 23 13.347 9.043 -19.066 1.00 0.00 O ATOM 360 CB ALA A 23 10.741 10.333 -17.554 1.00 0.00 C ATOM 0 H ALA A 23 10.637 8.743 -15.700 1.00 0.00 H new ATOM 0 HA ALA A 23 10.975 8.420 -18.456 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.891 10.866 -18.493 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.674 10.196 -17.381 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.170 10.911 -16.736 1.00 0.00 H new