USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 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+ -175:sc= -4.56! (180deg=-4.71!) USER MOD Single : A 9 SER OG : rot 140:sc= -8.83! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -23:sc= -0.866! USER MOD Single : A 18 GLN : amide:sc=-0.00785 X(o=-0.0079,f=-0.011) USER MOD Single : A 21 HIS : no HE2:sc= -0.592 K(o=-0.59,f=-1.9!) 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 0.010 0.499 -2.368 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 2.077 -2.565 -1.341 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.360 -2.974 -0.260 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.056 -3.295 -2.488 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.589 -4.165 -0.330 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.285 -4.485 -2.558 1.00 0.00 C ATOM 11 CZ PHE A 1 0.568 -4.895 -1.477 1.00 0.00 C ATOM 0 H1 PHE A 1 1.983 0.086 0.801 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.664 0.803 0.008 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.791 -0.889 0.084 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 3.584 -1.249 -2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.528 -1.315 -0.370 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.377 -2.394 0.651 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.626 -2.970 -3.346 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.019 -4.491 0.528 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.268 -5.065 -3.469 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.018 -5.801 -1.530 1.00 0.00 H new ATOM 21 N LEU A 2 1.621 -0.566 -3.544 1.00 0.00 N ATOM 22 CA LEU A 2 0.823 -0.672 -4.754 1.00 0.00 C ATOM 23 C LEU A 2 -0.655 -0.490 -4.402 1.00 0.00 C ATOM 24 O LEU A 2 -1.305 0.430 -4.896 1.00 0.00 O ATOM 25 CB LEU A 2 1.125 -1.984 -5.481 1.00 0.00 C ATOM 26 CG LEU A 2 1.752 -1.851 -6.871 1.00 0.00 C ATOM 27 CD1 LEU A 2 2.187 -3.216 -7.408 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.806 -1.131 -7.833 1.00 0.00 C ATOM 0 H LEU A 2 2.561 -0.956 -3.617 1.00 0.00 H new ATOM 0 HA LEU A 2 1.085 0.121 -5.454 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.794 -2.576 -4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.196 -2.546 -5.575 1.00 0.00 H new ATOM 0 HG LEU A 2 2.649 -1.238 -6.784 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.629 -3.094 -8.397 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.922 -3.655 -6.733 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.320 -3.873 -7.477 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.276 -1.050 -8.813 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.122 -1.696 -7.921 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.589 -0.133 -7.451 1.00 0.00 H new ATOM 40 N PRO A 3 -1.155 -1.404 -3.529 1.00 0.00 N ATOM 41 CA PRO A 3 -2.549 -1.366 -3.122 1.00 0.00 C ATOM 42 C PRO A 3 -2.800 -0.230 -2.129 1.00 0.00 C ATOM 43 O PRO A 3 -3.667 0.614 -2.351 1.00 0.00 O ATOM 44 CB PRO A 3 -2.825 -2.740 -2.534 1.00 0.00 C ATOM 45 CG PRO A 3 -1.465 -3.335 -2.208 1.00 0.00 C ATOM 46 CD PRO A 3 -0.409 -2.495 -2.908 1.00 0.00 C ATOM 0 HA PRO A 3 -3.224 -1.160 -3.953 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.443 -2.665 -1.639 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.366 -3.367 -3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.298 -3.338 -1.131 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.412 -4.371 -2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.330 -2.117 -2.201 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.132 -3.079 -3.653 1.00 0.00 H new ATOM 54 N LEU A 4 -2.025 -0.244 -1.054 1.00 0.00 N ATOM 55 CA LEU A 4 -2.184 0.747 -0.003 1.00 0.00 C ATOM 56 C LEU A 4 -1.895 2.137 -0.572 1.00 0.00 C ATOM 57 O LEU A 4 -2.522 3.118 -0.173 1.00 0.00 O ATOM 58 CB LEU A 4 -1.321 0.386 1.208 1.00 0.00 C ATOM 59 CG LEU A 4 -1.960 -0.557 2.229 1.00 0.00 C ATOM 60 CD1 LEU A 4 -3.249 0.041 2.796 1.00 0.00 C ATOM 61 CD2 LEU A 4 -2.189 -1.945 1.626 1.00 0.00 C ATOM 0 H LEU A 4 -1.285 -0.926 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.212 0.758 0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.399 -0.070 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.043 1.308 1.719 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.267 -0.678 3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.683 -0.649 3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.025 0.988 3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.958 0.211 1.986 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.644 -2.596 2.373 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.852 -1.863 0.764 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.235 -2.367 1.311 1.00 0.00 H new ATOM 73 N LEU A 5 -0.945 2.179 -1.495 1.00 0.00 N ATOM 74 CA LEU A 5 -0.551 3.436 -2.107 1.00 0.00 C ATOM 75 C LEU A 5 -1.736 4.017 -2.880 1.00 0.00 C ATOM 76 O LEU A 5 -2.147 5.150 -2.634 1.00 0.00 O ATOM 77 CB LEU A 5 0.706 3.247 -2.959 1.00 0.00 C ATOM 78 CG LEU A 5 2.027 3.656 -2.306 1.00 0.00 C ATOM 79 CD1 LEU A 5 2.080 5.167 -2.075 1.00 0.00 C ATOM 80 CD2 LEU A 5 2.268 2.869 -1.016 1.00 0.00 C ATOM 0 H LEU A 5 -0.437 1.362 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.283 4.164 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.774 2.197 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.586 3.819 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 5 2.838 3.407 -2.991 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.030 5.431 -1.610 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.988 5.685 -3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.260 5.464 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.214 3.179 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.457 3.063 -0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.305 1.803 -1.242 1.00 0.00 H new ATOM 92 N ILE A 6 -2.253 3.214 -3.799 1.00 0.00 N ATOM 93 CA ILE A 6 -3.380 3.636 -4.613 1.00 0.00 C ATOM 94 C ILE A 6 -4.568 3.957 -3.705 1.00 0.00 C ATOM 95 O ILE A 6 -5.298 4.917 -3.948 1.00 0.00 O ATOM 96 CB ILE A 6 -3.689 2.588 -5.684 1.00 0.00 C ATOM 97 CG1 ILE A 6 -4.056 1.246 -5.048 1.00 0.00 C ATOM 98 CG2 ILE A 6 -2.529 2.456 -6.673 1.00 0.00 C ATOM 99 CD1 ILE A 6 -4.361 0.197 -6.119 1.00 0.00 C ATOM 0 H ILE A 6 -1.912 2.273 -3.998 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.138 4.550 -5.155 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.558 2.924 -6.250 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.235 0.901 -4.419 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.923 1.372 -4.400 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.775 1.705 -7.424 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.357 3.415 -7.162 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.628 2.154 -6.139 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.619 -0.748 -5.640 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.198 0.534 -6.731 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.484 0.056 -6.750 1.00 0.00 H new ATOM 111 N LEU A 7 -4.726 3.135 -2.678 1.00 0.00 N ATOM 112 CA LEU A 7 -5.822 3.311 -1.740 1.00 0.00 C ATOM 113 C LEU A 7 -5.699 4.681 -1.070 1.00 0.00 C ATOM 114 O LEU A 7 -6.644 5.468 -1.081 1.00 0.00 O ATOM 115 CB LEU A 7 -5.873 2.145 -0.751 1.00 0.00 C ATOM 116 CG LEU A 7 -7.017 2.177 0.265 1.00 0.00 C ATOM 117 CD1 LEU A 7 -8.371 2.020 -0.428 1.00 0.00 C ATOM 118 CD2 LEU A 7 -6.807 1.128 1.359 1.00 0.00 C ATOM 0 H LEU A 7 -4.113 2.345 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.778 3.297 -2.264 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.943 1.217 -1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.930 2.116 -0.206 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.016 3.153 0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.166 2.046 0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.513 2.834 -1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.401 1.067 -0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.634 1.171 2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.767 0.136 0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.871 1.328 1.880 1.00 0.00 H new ATOM 130 N GLY A 8 -4.526 4.924 -0.504 1.00 0.00 N ATOM 131 CA GLY A 8 -4.267 6.186 0.168 1.00 0.00 C ATOM 132 C GLY A 8 -4.501 7.368 -0.775 1.00 0.00 C ATOM 133 O GLY A 8 -5.030 8.399 -0.364 1.00 0.00 O ATOM 0 H GLY A 8 -3.745 4.269 -0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.915 6.278 1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.240 6.204 0.532 1.00 0.00 H new ATOM 137 N SER A 9 -4.094 7.178 -2.021 1.00 0.00 N ATOM 138 CA SER A 9 -4.250 8.216 -3.026 1.00 0.00 C ATOM 139 C SER A 9 -5.586 8.045 -3.752 1.00 0.00 C ATOM 140 O SER A 9 -5.713 8.412 -4.919 1.00 0.00 O ATOM 141 CB SER A 9 -3.094 8.191 -4.028 1.00 0.00 C ATOM 142 OG SER A 9 -3.036 9.384 -4.806 1.00 0.00 O ATOM 0 H SER A 9 -3.656 6.321 -2.358 1.00 0.00 H new ATOM 0 HA SER A 9 -4.238 9.183 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.153 8.061 -3.493 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.206 7.332 -4.689 1.00 0.00 H new ATOM 0 HG SER A 9 -2.101 9.654 -4.922 1.00 0.00 H new ATOM 148 N LEU A 10 -6.548 7.489 -3.031 1.00 0.00 N ATOM 149 CA LEU A 10 -7.871 7.270 -3.590 1.00 0.00 C ATOM 150 C LEU A 10 -8.910 7.986 -2.726 1.00 0.00 C ATOM 151 O LEU A 10 -9.794 8.666 -3.246 1.00 0.00 O ATOM 152 CB LEU A 10 -8.140 5.774 -3.762 1.00 0.00 C ATOM 153 CG LEU A 10 -8.568 5.325 -5.161 1.00 0.00 C ATOM 154 CD1 LEU A 10 -9.861 6.023 -5.588 1.00 0.00 C ATOM 155 CD2 LEU A 10 -7.441 5.536 -6.174 1.00 0.00 C ATOM 0 H LEU A 10 -6.438 7.183 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.937 7.699 -4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.237 5.229 -3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.916 5.481 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.774 4.255 -5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.144 5.687 -6.586 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.656 5.778 -4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.705 7.102 -5.599 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.772 5.209 -7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.179 6.593 -6.212 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.568 4.956 -5.873 1.00 0.00 H new ATOM 167 N LEU A 11 -8.770 7.809 -1.420 1.00 0.00 N ATOM 168 CA LEU A 11 -9.676 8.443 -0.477 1.00 0.00 C ATOM 169 C LEU A 11 -9.732 9.945 -0.762 1.00 0.00 C ATOM 170 O LEU A 11 -10.794 10.483 -1.072 1.00 0.00 O ATOM 171 CB LEU A 11 -9.277 8.104 0.960 1.00 0.00 C ATOM 172 CG LEU A 11 -9.940 6.865 1.566 1.00 0.00 C ATOM 173 CD1 LEU A 11 -11.461 7.020 1.605 1.00 0.00 C ATOM 174 CD2 LEU A 11 -9.512 5.596 0.824 1.00 0.00 C ATOM 0 H LEU A 11 -8.043 7.236 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.688 8.056 -0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.196 7.966 0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.508 8.961 1.592 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.600 6.766 2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.907 6.126 2.040 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.723 7.887 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.839 7.158 0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.997 4.730 1.274 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.804 5.671 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.430 5.482 0.892 1.00 0.00 H new ATOM 186 N MET A 12 -8.575 10.580 -0.646 1.00 0.00 N ATOM 187 CA MET A 12 -8.479 12.010 -0.887 1.00 0.00 C ATOM 188 C MET A 12 -7.479 12.312 -2.005 1.00 0.00 C ATOM 189 O MET A 12 -6.773 13.318 -1.957 1.00 0.00 O ATOM 190 CB MET A 12 -8.036 12.715 0.397 1.00 0.00 C ATOM 191 CG MET A 12 -9.153 12.701 1.443 1.00 0.00 C ATOM 192 SD MET A 12 -8.632 13.585 2.904 1.00 0.00 S ATOM 193 CE MET A 12 -7.969 12.234 3.864 1.00 0.00 C ATOM 0 H MET A 12 -7.696 10.131 -0.388 1.00 0.00 H new ATOM 0 HA MET A 12 -9.460 12.374 -1.194 1.00 0.00 H new ATOM 0 HB2 MET A 12 -7.150 12.223 0.799 1.00 0.00 H new ATOM 0 HB3 MET A 12 -7.755 13.744 0.173 1.00 0.00 H new ATOM 0 HG2 MET A 12 -10.053 13.159 1.032 1.00 0.00 H new ATOM 0 HG3 MET A 12 -9.408 11.673 1.701 1.00 0.00 H new ATOM 0 HE1 MET A 12 -7.597 12.612 4.816 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.753 11.499 4.047 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.152 11.765 3.316 1.00 0.00 H new ATOM 203 N THR A 13 -7.452 11.422 -2.986 1.00 0.00 N ATOM 204 CA THR A 13 -6.537 11.570 -4.106 1.00 0.00 C ATOM 205 C THR A 13 -7.096 10.871 -5.347 1.00 0.00 C ATOM 206 O THR A 13 -7.712 9.812 -5.242 1.00 0.00 O ATOM 207 CB THR A 13 -5.170 11.038 -3.673 1.00 0.00 C ATOM 208 OG1 THR A 13 -4.882 11.754 -2.475 1.00 0.00 O ATOM 209 CG2 THR A 13 -4.051 11.452 -4.631 1.00 0.00 C ATOM 0 H THR A 13 -8.049 10.596 -3.029 1.00 0.00 H new ATOM 0 HA THR A 13 -6.420 12.617 -4.386 1.00 0.00 H new ATOM 0 HB THR A 13 -5.208 9.951 -3.607 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.395 12.589 -2.461 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.102 11.049 -4.278 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.262 11.063 -5.627 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.990 12.540 -4.671 1.00 0.00 H new ATOM 217 N PRO A 14 -6.854 11.509 -6.523 1.00 0.00 N ATOM 218 CA PRO A 14 -7.313 10.952 -7.785 1.00 0.00 C ATOM 219 C PRO A 14 -6.443 9.766 -8.209 1.00 0.00 C ATOM 220 O PRO A 14 -5.453 9.451 -7.551 1.00 0.00 O ATOM 221 CB PRO A 14 -7.259 12.109 -8.768 1.00 0.00 C ATOM 222 CG PRO A 14 -6.339 13.145 -8.144 1.00 0.00 C ATOM 223 CD PRO A 14 -6.140 12.772 -6.684 1.00 0.00 C ATOM 0 HA PRO A 14 -8.323 10.546 -7.724 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.879 11.782 -9.736 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.253 12.522 -8.939 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.382 13.170 -8.666 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.773 14.141 -8.228 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.082 12.662 -6.444 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.539 13.540 -6.021 1.00 0.00 H new ATOM 231 N PRO A 15 -6.856 9.125 -9.335 1.00 0.00 N ATOM 232 CA PRO A 15 -6.121 7.987 -9.860 1.00 0.00 C ATOM 233 C PRO A 15 -4.831 8.437 -10.547 1.00 0.00 C ATOM 234 O PRO A 15 -4.619 8.153 -11.725 1.00 0.00 O ATOM 235 CB PRO A 15 -7.089 7.296 -10.807 1.00 0.00 C ATOM 236 CG PRO A 15 -8.159 8.326 -11.133 1.00 0.00 C ATOM 237 CD PRO A 15 -8.029 9.465 -10.135 1.00 0.00 C ATOM 0 HA PRO A 15 -5.792 7.302 -9.078 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.580 6.962 -11.711 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.526 6.412 -10.342 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.036 8.695 -12.151 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.151 7.878 -11.074 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.899 10.422 -10.641 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.921 9.551 -9.514 1.00 0.00 H new ATOM 245 N VAL A 16 -4.001 9.131 -9.782 1.00 0.00 N ATOM 246 CA VAL A 16 -2.735 9.619 -10.301 1.00 0.00 C ATOM 247 C VAL A 16 -1.915 8.438 -10.825 1.00 0.00 C ATOM 248 O VAL A 16 -1.400 8.482 -11.941 1.00 0.00 O ATOM 249 CB VAL A 16 -2.004 10.424 -9.225 1.00 0.00 C ATOM 250 CG1 VAL A 16 -2.745 11.726 -8.916 1.00 0.00 C ATOM 251 CG2 VAL A 16 -1.805 9.592 -7.957 1.00 0.00 C ATOM 0 H VAL A 16 -4.181 9.367 -8.806 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.901 10.297 -11.138 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.019 10.683 -9.613 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.204 12.279 -8.148 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.810 12.331 -9.820 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.749 11.497 -8.559 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.283 10.188 -7.209 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.776 9.287 -7.566 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.214 8.707 -8.192 1.00 0.00 H new ATOM 261 N ILE A 17 -1.819 7.411 -9.994 1.00 0.00 N ATOM 262 CA ILE A 17 -1.077 6.217 -10.363 1.00 0.00 C ATOM 263 C ILE A 17 -1.554 5.727 -11.732 1.00 0.00 C ATOM 264 O ILE A 17 -0.795 5.104 -12.471 1.00 0.00 O ATOM 265 CB ILE A 17 -1.181 5.160 -9.261 1.00 0.00 C ATOM 266 CG1 ILE A 17 -2.643 4.887 -8.899 1.00 0.00 C ATOM 267 CG2 ILE A 17 -0.352 5.559 -8.039 1.00 0.00 C ATOM 268 CD1 ILE A 17 -2.760 3.686 -7.959 1.00 0.00 C ATOM 0 H ILE A 17 -2.242 7.381 -9.067 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.015 6.443 -10.458 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.765 4.227 -9.641 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.074 5.768 -8.424 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.217 4.700 -9.806 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.443 4.791 -7.271 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.694 5.662 -8.327 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.715 6.509 -7.647 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.809 3.514 -7.718 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.350 2.801 -8.446 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.205 3.886 -7.043 1.00 0.00 H new ATOM 280 N GLN A 18 -2.810 6.028 -12.027 1.00 0.00 N ATOM 281 CA GLN A 18 -3.400 5.620 -13.291 1.00 0.00 C ATOM 282 C GLN A 18 -3.437 6.800 -14.265 1.00 0.00 C ATOM 283 O GLN A 18 -3.252 6.623 -15.468 1.00 0.00 O ATOM 284 CB GLN A 18 -4.799 5.039 -13.081 1.00 0.00 C ATOM 285 CG GLN A 18 -4.744 3.774 -12.222 1.00 0.00 C ATOM 286 CD GLN A 18 -6.072 3.016 -12.276 1.00 0.00 C ATOM 287 OE1 GLN A 18 -6.525 2.578 -13.321 1.00 0.00 O ATOM 288 NE2 GLN A 18 -6.669 2.885 -11.095 1.00 0.00 N ATOM 0 H GLN A 18 -3.435 6.549 -11.413 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.778 4.836 -13.723 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.437 5.781 -12.601 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.249 4.808 -14.046 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.938 3.128 -12.571 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.515 4.041 -11.190 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.236 3.276 -10.258 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.560 2.394 -11.026 1.00 0.00 H new ATOM 297 N ALA A 19 -3.678 7.978 -13.708 1.00 0.00 N ATOM 298 CA ALA A 19 -3.726 9.189 -14.510 1.00 0.00 C ATOM 299 C ALA A 19 -2.401 9.354 -15.257 1.00 0.00 C ATOM 300 O ALA A 19 -2.386 9.485 -16.480 1.00 0.00 O ATOM 301 CB ALA A 19 -4.041 10.385 -13.609 1.00 0.00 C ATOM 0 H ALA A 19 -3.842 8.120 -12.711 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.518 9.125 -15.256 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.077 11.294 -14.210 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.005 10.232 -13.125 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.265 10.483 -12.850 1.00 0.00 H new ATOM 307 N ILE A 20 -1.321 9.341 -14.490 1.00 0.00 N ATOM 308 CA ILE A 20 0.004 9.520 -15.061 1.00 0.00 C ATOM 309 C ILE A 20 0.364 8.290 -15.897 1.00 0.00 C ATOM 310 O ILE A 20 1.113 8.393 -16.867 1.00 0.00 O ATOM 311 CB ILE A 20 1.021 9.837 -13.963 1.00 0.00 C ATOM 312 CG1 ILE A 20 1.719 8.565 -13.478 1.00 0.00 C ATOM 313 CG2 ILE A 20 0.366 10.606 -12.814 1.00 0.00 C ATOM 314 CD1 ILE A 20 0.762 7.691 -12.665 1.00 0.00 C ATOM 0 H ILE A 20 -1.336 9.209 -13.479 1.00 0.00 H new ATOM 0 HA ILE A 20 0.017 10.378 -15.733 1.00 0.00 H new ATOM 0 HB ILE A 20 1.790 10.484 -14.386 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.093 8.002 -14.333 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.583 8.830 -12.868 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.111 10.819 -12.047 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.045 11.543 -13.191 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.436 10.005 -12.384 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.283 6.793 -12.332 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.409 8.248 -11.797 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.088 7.408 -13.285 1.00 0.00 H new ATOM 326 N HIS A 21 -0.185 7.155 -15.489 1.00 0.00 N ATOM 327 CA HIS A 21 0.106 5.900 -16.160 1.00 0.00 C ATOM 328 C HIS A 21 -0.450 5.939 -17.585 1.00 0.00 C ATOM 329 O HIS A 21 0.228 5.541 -18.531 1.00 0.00 O ATOM 330 CB HIS A 21 -0.424 4.715 -15.350 1.00 0.00 C ATOM 331 CG HIS A 21 -0.560 3.439 -16.145 1.00 0.00 C ATOM 332 ND1 HIS A 21 0.297 3.105 -17.180 1.00 0.00 N ATOM 333 CD2 HIS A 21 -1.460 2.419 -16.047 1.00 0.00 C ATOM 334 CE1 HIS A 21 -0.081 1.935 -17.675 1.00 0.00 C ATOM 335 NE2 HIS A 21 -1.170 1.512 -16.972 1.00 0.00 N ATOM 0 H HIS A 21 -0.830 7.079 -14.702 1.00 0.00 H new ATOM 0 HA HIS A 21 1.185 5.764 -16.231 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.244 4.536 -14.507 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.397 4.978 -14.935 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.085 3.664 -17.506 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.272 2.359 -15.337 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.391 1.409 -18.492 1.00 0.00 H new ATOM 344 N ASP A 22 -1.678 6.424 -17.694 1.00 0.00 N ATOM 345 CA ASP A 22 -2.333 6.521 -18.988 1.00 0.00 C ATOM 346 C ASP A 22 -1.425 7.279 -19.958 1.00 0.00 C ATOM 347 O ASP A 22 -1.278 6.884 -21.114 1.00 0.00 O ATOM 348 CB ASP A 22 -3.654 7.285 -18.881 1.00 0.00 C ATOM 349 CG ASP A 22 -4.799 6.718 -19.722 1.00 0.00 C ATOM 350 OD1 ASP A 22 -4.672 6.774 -20.964 1.00 0.00 O ATOM 351 OD2 ASP A 22 -5.775 6.242 -19.103 1.00 0.00 O ATOM 0 H ASP A 22 -2.237 6.754 -16.907 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.530 5.510 -19.343 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.964 7.300 -17.836 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.483 8.320 -19.178 1.00 0.00 H new ATOM 356 N ALA A 23 -0.839 8.354 -19.453 1.00 0.00 N ATOM 357 CA ALA A 23 0.045 9.176 -20.262 1.00 0.00 C ATOM 358 C ALA A 23 1.315 8.385 -20.585 1.00 0.00 C ATOM 359 O ALA A 23 1.817 8.441 -21.707 1.00 0.00 O ATOM 360 CB ALA A 23 0.344 10.483 -19.526 1.00 0.00 C ATOM 0 H ALA A 23 -0.959 8.675 -18.492 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.431 9.436 -21.207 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.007 11.099 -20.133 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.587 11.020 -19.346 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.825 10.262 -18.573 1.00 0.00 H new