USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 213 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+ -178:sc= -0.724 (180deg=-0.834) USER MOD Single : A 9 SER OG : rot -50:sc= 0.472 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.428 USER MOD Single : A 18 GLN : amide:sc= -0.439 X(o=-0.44,f=-0.33) USER MOD Single : A 21 HIS : no HE2:sc= -0.579 K(o=-0.58,f=-2!) USER MOD Single : A 24 GLN :FLIP amide:sc= -1.04 F(o=-2.2!,f=-1) 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 1.531 -0.363 -3.556 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 2.079 -2.563 -1.383 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.581 -3.155 -0.265 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.841 -3.109 -2.605 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.812 -4.343 -0.373 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.072 -4.298 -2.714 1.00 0.00 C ATOM 11 CZ PHE A 1 0.574 -4.890 -1.596 1.00 0.00 C ATOM 0 H1 PHE A 1 1.986 0.034 0.802 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.701 0.831 0.030 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.752 -0.866 0.061 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 3.606 -1.235 -2.102 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.505 -1.330 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.771 -2.721 0.706 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.237 -2.639 -3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.416 -4.813 0.515 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.883 -4.732 -3.685 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.010 -5.794 -1.679 1.00 0.00 H new ATOM 21 N LEU A 2 -0.102 0.412 -2.198 1.00 0.00 N ATOM 22 CA LEU A 2 -1.110 0.445 -3.244 1.00 0.00 C ATOM 23 C LEU A 2 -2.448 0.882 -2.644 1.00 0.00 C ATOM 24 O LEU A 2 -3.023 1.884 -3.065 1.00 0.00 O ATOM 25 CB LEU A 2 -1.172 -0.900 -3.971 1.00 0.00 C ATOM 26 CG LEU A 2 -0.894 -0.863 -5.475 1.00 0.00 C ATOM 27 CD1 LEU A 2 -0.775 -2.278 -6.046 1.00 0.00 C ATOM 28 CD2 LEU A 2 -1.953 -0.037 -6.208 1.00 0.00 C ATOM 0 H LEU A 2 -0.426 0.726 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.846 1.180 -4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.454 -1.576 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.162 -1.330 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 2 0.065 -0.370 -5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.577 -2.223 -7.117 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.044 -2.802 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.706 -2.818 -5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.732 -0.027 -7.275 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.936 -0.479 -6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.946 0.984 -5.826 1.00 0.00 H new ATOM 40 N PRO A 3 -2.917 0.087 -1.645 1.00 0.00 N ATOM 41 CA PRO A 3 -4.182 0.374 -0.992 1.00 0.00 C ATOM 42 C PRO A 3 -4.048 1.559 -0.033 1.00 0.00 C ATOM 43 O PRO A 3 -4.900 2.446 -0.014 1.00 0.00 O ATOM 44 CB PRO A 3 -4.564 -0.918 -0.289 1.00 0.00 C ATOM 45 CG PRO A 3 -3.284 -1.731 -0.186 1.00 0.00 C ATOM 46 CD PRO A 3 -2.256 -1.102 -1.113 1.00 0.00 C ATOM 0 HA PRO A 3 -4.959 0.674 -1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.980 -0.717 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.326 -1.458 -0.851 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.918 -1.738 0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.467 -2.768 -0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.344 -0.841 -0.575 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.970 -1.787 -1.911 1.00 0.00 H new ATOM 54 N LEU A 4 -2.972 1.536 0.739 1.00 0.00 N ATOM 55 CA LEU A 4 -2.748 2.563 1.742 1.00 0.00 C ATOM 56 C LEU A 4 -2.341 3.865 1.050 1.00 0.00 C ATOM 57 O LEU A 4 -2.716 4.950 1.493 1.00 0.00 O ATOM 58 CB LEU A 4 -1.740 2.080 2.787 1.00 0.00 C ATOM 59 CG LEU A 4 -1.865 2.705 4.178 1.00 0.00 C ATOM 60 CD1 LEU A 4 -1.621 4.214 4.126 1.00 0.00 C ATOM 61 CD2 LEU A 4 -3.215 2.364 4.812 1.00 0.00 C ATOM 0 H LEU A 4 -2.245 0.822 0.690 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.667 2.767 2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.839 0.999 2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.736 2.275 2.412 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.092 2.277 4.816 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.716 4.633 5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.618 4.408 3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.355 4.679 3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.279 2.820 5.800 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.019 2.746 4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.310 1.282 4.905 1.00 0.00 H new ATOM 73 N LEU A 5 -1.580 3.715 -0.024 1.00 0.00 N ATOM 74 CA LEU A 5 -1.090 4.867 -0.761 1.00 0.00 C ATOM 75 C LEU A 5 -2.279 5.681 -1.275 1.00 0.00 C ATOM 76 O LEU A 5 -2.371 6.881 -1.020 1.00 0.00 O ATOM 77 CB LEU A 5 -0.124 4.427 -1.863 1.00 0.00 C ATOM 78 CG LEU A 5 1.362 4.443 -1.497 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.833 5.863 -1.178 1.00 0.00 C ATOM 80 CD2 LEU A 5 1.655 3.470 -0.353 1.00 0.00 C ATOM 0 H LEU A 5 -1.291 2.813 -0.402 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.514 5.521 -0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.391 3.416 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.272 5.073 -2.728 1.00 0.00 H new ATOM 0 HG LEU A 5 1.931 4.103 -2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.892 5.846 -0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.681 6.501 -2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.262 6.255 -0.337 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.718 3.501 -0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.076 3.756 0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.381 2.459 -0.656 1.00 0.00 H new ATOM 92 N ILE A 6 -3.160 4.997 -1.991 1.00 0.00 N ATOM 93 CA ILE A 6 -4.333 5.644 -2.552 1.00 0.00 C ATOM 94 C ILE A 6 -5.221 6.155 -1.415 1.00 0.00 C ATOM 95 O ILE A 6 -5.818 7.225 -1.522 1.00 0.00 O ATOM 96 CB ILE A 6 -5.054 4.702 -3.519 1.00 0.00 C ATOM 97 CG1 ILE A 6 -5.545 3.446 -2.796 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.166 4.363 -4.718 1.00 0.00 C ATOM 99 CD1 ILE A 6 -6.171 2.456 -3.781 1.00 0.00 C ATOM 0 H ILE A 6 -3.084 4.001 -2.195 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.042 6.511 -3.145 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.934 5.216 -3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.712 2.971 -2.278 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.277 3.722 -2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.702 3.692 -5.390 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.907 5.279 -5.250 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.255 3.876 -4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.512 1.572 -3.242 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.019 2.926 -4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.429 2.164 -4.524 1.00 0.00 H new ATOM 111 N LEU A 7 -5.280 5.366 -0.353 1.00 0.00 N ATOM 112 CA LEU A 7 -6.093 5.720 0.799 1.00 0.00 C ATOM 113 C LEU A 7 -5.586 7.037 1.389 1.00 0.00 C ATOM 114 O LEU A 7 -6.361 7.972 1.587 1.00 0.00 O ATOM 115 CB LEU A 7 -6.128 4.568 1.805 1.00 0.00 C ATOM 116 CG LEU A 7 -7.141 4.703 2.943 1.00 0.00 C ATOM 117 CD1 LEU A 7 -7.429 3.344 3.584 1.00 0.00 C ATOM 118 CD2 LEU A 7 -6.675 5.734 3.973 1.00 0.00 C ATOM 0 H LEU A 7 -4.778 4.482 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.129 5.882 0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.340 3.646 1.264 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.134 4.461 2.240 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.079 5.068 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.152 3.468 4.390 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.835 2.666 2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.505 2.928 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.413 5.810 4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.718 5.423 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.561 6.705 3.490 1.00 0.00 H new ATOM 130 N GLY A 8 -4.288 7.070 1.654 1.00 0.00 N ATOM 131 CA GLY A 8 -3.668 8.259 2.212 1.00 0.00 C ATOM 132 C GLY A 8 -3.972 9.490 1.355 1.00 0.00 C ATOM 133 O GLY A 8 -4.200 10.577 1.883 1.00 0.00 O ATOM 0 H GLY A 8 -3.649 6.292 1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.030 8.420 3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.590 8.114 2.278 1.00 0.00 H new ATOM 137 N SER A 9 -3.967 9.277 0.048 1.00 0.00 N ATOM 138 CA SER A 9 -4.244 10.354 -0.887 1.00 0.00 C ATOM 139 C SER A 9 -5.725 10.346 -1.271 1.00 0.00 C ATOM 140 O SER A 9 -6.099 10.852 -2.328 1.00 0.00 O ATOM 141 CB SER A 9 -3.371 10.235 -2.138 1.00 0.00 C ATOM 142 OG SER A 9 -3.466 11.390 -2.967 1.00 0.00 O ATOM 0 H SER A 9 -3.775 8.374 -0.386 1.00 0.00 H new ATOM 0 HA SER A 9 -4.007 11.300 -0.399 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.333 10.085 -1.843 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.671 9.355 -2.707 1.00 0.00 H new ATOM 0 HG SER A 9 -4.410 11.608 -3.118 1.00 0.00 H new ATOM 148 N LEU A 10 -6.529 9.767 -0.390 1.00 0.00 N ATOM 149 CA LEU A 10 -7.960 9.683 -0.626 1.00 0.00 C ATOM 150 C LEU A 10 -8.690 10.588 0.368 1.00 0.00 C ATOM 151 O LEU A 10 -9.281 10.107 1.333 1.00 0.00 O ATOM 152 CB LEU A 10 -8.424 8.225 -0.586 1.00 0.00 C ATOM 153 CG LEU A 10 -9.217 7.741 -1.802 1.00 0.00 C ATOM 154 CD1 LEU A 10 -10.488 8.571 -1.994 1.00 0.00 C ATOM 155 CD2 LEU A 10 -8.344 7.731 -3.058 1.00 0.00 C ATOM 0 H LEU A 10 -6.216 9.352 0.488 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.204 10.044 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.547 7.588 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.038 8.084 0.303 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.529 6.713 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.033 8.206 -2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.118 8.482 -1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.220 9.617 -2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.932 7.383 -3.907 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.981 8.739 -3.257 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.496 7.063 -2.906 1.00 0.00 H new ATOM 167 N LEU A 11 -8.626 11.883 0.097 1.00 0.00 N ATOM 168 CA LEU A 11 -9.271 12.861 0.957 1.00 0.00 C ATOM 169 C LEU A 11 -10.460 13.479 0.217 1.00 0.00 C ATOM 170 O LEU A 11 -11.598 13.379 0.672 1.00 0.00 O ATOM 171 CB LEU A 11 -8.255 13.890 1.456 1.00 0.00 C ATOM 172 CG LEU A 11 -7.125 13.346 2.332 1.00 0.00 C ATOM 173 CD1 LEU A 11 -6.107 14.441 2.656 1.00 0.00 C ATOM 174 CD2 LEU A 11 -7.680 12.687 3.596 1.00 0.00 C ATOM 0 H LEU A 11 -8.137 12.278 -0.706 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.666 12.379 1.851 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.812 14.383 0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.789 14.655 2.020 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.599 12.574 1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.314 14.028 3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.678 14.824 1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.603 15.252 3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.856 12.309 4.201 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.245 13.421 4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.335 11.861 3.318 1.00 0.00 H new ATOM 186 N MET A 12 -10.154 14.104 -0.910 1.00 0.00 N ATOM 187 CA MET A 12 -11.181 14.747 -1.711 1.00 0.00 C ATOM 188 C MET A 12 -11.081 14.319 -3.177 1.00 0.00 C ATOM 189 O MET A 12 -12.052 13.829 -3.752 1.00 0.00 O ATOM 190 CB MET A 12 -11.029 16.266 -1.611 1.00 0.00 C ATOM 191 CG MET A 12 -11.476 16.773 -0.238 1.00 0.00 C ATOM 192 SD MET A 12 -11.282 18.545 -0.148 1.00 0.00 S ATOM 193 CE MET A 12 -12.843 19.064 -0.842 1.00 0.00 C ATOM 0 H MET A 12 -9.209 14.179 -1.287 1.00 0.00 H new ATOM 0 HA MET A 12 -12.156 14.444 -1.329 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.989 16.543 -1.784 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.621 16.746 -2.390 1.00 0.00 H new ATOM 0 HG2 MET A 12 -12.518 16.504 -0.063 1.00 0.00 H new ATOM 0 HG3 MET A 12 -10.887 16.294 0.545 1.00 0.00 H new ATOM 0 HE1 MET A 12 -12.889 20.153 -0.860 1.00 0.00 H new ATOM 0 HE2 MET A 12 -12.935 18.680 -1.858 1.00 0.00 H new ATOM 0 HE3 MET A 12 -13.659 18.677 -0.232 1.00 0.00 H new ATOM 203 N THR A 13 -9.899 14.521 -3.740 1.00 0.00 N ATOM 204 CA THR A 13 -9.666 14.181 -5.133 1.00 0.00 C ATOM 205 C THR A 13 -8.233 13.681 -5.328 1.00 0.00 C ATOM 206 O THR A 13 -7.287 14.286 -4.827 1.00 0.00 O ATOM 207 CB THR A 13 -10.001 15.409 -5.982 1.00 0.00 C ATOM 208 OG1 THR A 13 -11.325 15.755 -5.584 1.00 0.00 O ATOM 209 CG2 THR A 13 -10.134 15.075 -7.469 1.00 0.00 C ATOM 0 H THR A 13 -9.092 14.916 -3.257 1.00 0.00 H new ATOM 0 HA THR A 13 -10.309 13.361 -5.452 1.00 0.00 H new ATOM 0 HB THR A 13 -9.227 16.165 -5.848 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.622 16.543 -6.085 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.372 15.981 -8.026 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.194 14.661 -7.834 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.931 14.344 -7.608 1.00 0.00 H new ATOM 217 N PRO A 14 -8.116 12.551 -6.077 1.00 0.00 N ATOM 218 CA PRO A 14 -6.815 11.960 -6.340 1.00 0.00 C ATOM 219 C PRO A 14 -6.044 12.773 -7.383 1.00 0.00 C ATOM 220 O PRO A 14 -6.586 13.708 -7.970 1.00 0.00 O ATOM 221 CB PRO A 14 -7.113 10.541 -6.796 1.00 0.00 C ATOM 222 CG PRO A 14 -8.574 10.536 -7.215 1.00 0.00 C ATOM 223 CD PRO A 14 -9.214 11.810 -6.690 1.00 0.00 C ATOM 0 HA PRO A 14 -6.170 11.955 -5.461 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.468 10.254 -7.626 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.935 9.827 -5.992 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.660 10.485 -8.300 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.083 9.660 -6.814 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.677 12.381 -7.495 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.997 11.590 -5.964 1.00 0.00 H new ATOM 231 N PRO A 15 -4.759 12.377 -7.586 1.00 0.00 N ATOM 232 CA PRO A 15 -3.910 13.056 -8.549 1.00 0.00 C ATOM 233 C PRO A 15 -4.290 12.673 -9.981 1.00 0.00 C ATOM 234 O PRO A 15 -3.469 12.138 -10.724 1.00 0.00 O ATOM 235 CB PRO A 15 -2.493 12.647 -8.182 1.00 0.00 C ATOM 236 CG PRO A 15 -2.628 11.397 -7.328 1.00 0.00 C ATOM 237 CD PRO A 15 -4.084 11.276 -6.905 1.00 0.00 C ATOM 0 HA PRO A 15 -4.019 14.140 -8.515 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.900 12.448 -9.075 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.987 13.442 -7.634 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.319 10.516 -7.890 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.980 11.460 -6.454 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.503 10.313 -7.197 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.190 11.355 -5.823 1.00 0.00 H new ATOM 245 N VAL A 16 -5.537 12.962 -10.325 1.00 0.00 N ATOM 246 CA VAL A 16 -6.036 12.657 -11.655 1.00 0.00 C ATOM 247 C VAL A 16 -5.138 13.326 -12.698 1.00 0.00 C ATOM 248 O VAL A 16 -4.739 12.695 -13.676 1.00 0.00 O ATOM 249 CB VAL A 16 -7.503 13.075 -11.773 1.00 0.00 C ATOM 250 CG1 VAL A 16 -8.399 12.177 -10.917 1.00 0.00 C ATOM 251 CG2 VAL A 16 -7.685 14.547 -11.399 1.00 0.00 C ATOM 0 H VAL A 16 -6.216 13.404 -9.706 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.003 11.583 -11.838 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.804 12.954 -12.814 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.437 12.495 -11.019 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.302 11.143 -11.249 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.097 12.252 -9.872 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.737 14.819 -11.491 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.358 14.704 -10.371 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.090 15.169 -12.068 1.00 0.00 H new ATOM 261 N ILE A 17 -4.847 14.595 -12.454 1.00 0.00 N ATOM 262 CA ILE A 17 -4.002 15.357 -13.359 1.00 0.00 C ATOM 263 C ILE A 17 -2.757 14.536 -13.699 1.00 0.00 C ATOM 264 O ILE A 17 -2.282 14.563 -14.834 1.00 0.00 O ATOM 265 CB ILE A 17 -3.690 16.734 -12.770 1.00 0.00 C ATOM 266 CG1 ILE A 17 -4.967 17.558 -12.597 1.00 0.00 C ATOM 267 CG2 ILE A 17 -2.644 17.466 -13.613 1.00 0.00 C ATOM 268 CD1 ILE A 17 -4.773 18.656 -11.548 1.00 0.00 C ATOM 0 H ILE A 17 -5.181 15.115 -11.643 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.523 15.549 -14.297 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.262 16.593 -11.778 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.247 18.006 -13.550 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.788 16.906 -12.298 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.440 18.442 -13.173 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.725 16.881 -13.640 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.021 17.597 -14.627 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.696 19.227 -11.444 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.517 18.203 -10.590 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.968 19.321 -11.862 1.00 0.00 H new ATOM 280 N GLN A 18 -2.263 13.826 -12.695 1.00 0.00 N ATOM 281 CA GLN A 18 -1.077 13.005 -12.872 1.00 0.00 C ATOM 282 C GLN A 18 -1.473 11.559 -13.175 1.00 0.00 C ATOM 283 O GLN A 18 -0.806 10.878 -13.952 1.00 0.00 O ATOM 284 CB GLN A 18 -0.171 13.079 -11.641 1.00 0.00 C ATOM 285 CG GLN A 18 0.515 14.443 -11.547 1.00 0.00 C ATOM 286 CD GLN A 18 1.473 14.658 -12.721 1.00 0.00 C ATOM 287 OE1 GLN A 18 2.536 14.065 -12.805 1.00 0.00 O ATOM 288 NE2 GLN A 18 1.038 15.536 -13.620 1.00 0.00 N ATOM 0 H GLN A 18 -2.662 13.802 -11.757 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.514 13.392 -13.721 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.759 12.901 -10.741 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.582 12.292 -11.691 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.237 15.232 -11.537 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.064 14.514 -10.608 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.138 15.997 -13.488 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.605 15.748 -14.441 1.00 0.00 H new ATOM 297 N ALA A 19 -2.558 11.131 -12.544 1.00 0.00 N ATOM 298 CA ALA A 19 -3.045 9.775 -12.729 1.00 0.00 C ATOM 299 C ALA A 19 -3.302 9.529 -14.217 1.00 0.00 C ATOM 300 O ALA A 19 -2.863 8.520 -14.768 1.00 0.00 O ATOM 301 CB ALA A 19 -4.298 9.563 -11.878 1.00 0.00 C ATOM 0 H ALA A 19 -3.113 11.700 -11.904 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.300 9.051 -12.399 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.664 8.546 -12.016 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.055 9.722 -10.827 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.069 10.271 -12.183 1.00 0.00 H new ATOM 307 N ILE A 20 -4.013 10.466 -14.825 1.00 0.00 N ATOM 308 CA ILE A 20 -4.376 10.340 -16.227 1.00 0.00 C ATOM 309 C ILE A 20 -3.117 10.461 -17.087 1.00 0.00 C ATOM 310 O ILE A 20 -3.000 9.801 -18.119 1.00 0.00 O ATOM 311 CB ILE A 20 -5.469 11.347 -16.591 1.00 0.00 C ATOM 312 CG1 ILE A 20 -4.964 12.783 -16.435 1.00 0.00 C ATOM 313 CG2 ILE A 20 -6.740 11.095 -15.777 1.00 0.00 C ATOM 314 CD1 ILE A 20 -4.230 13.246 -17.695 1.00 0.00 C ATOM 0 H ILE A 20 -4.348 11.317 -14.373 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.804 9.357 -16.423 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.726 11.208 -17.641 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.804 13.448 -16.234 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.295 12.846 -15.576 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.501 11.824 -16.055 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.109 10.090 -15.981 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.517 11.191 -14.714 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.881 14.270 -17.558 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.376 12.594 -17.879 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.908 13.205 -18.547 1.00 0.00 H new ATOM 326 N HIS A 21 -2.206 11.308 -16.631 1.00 0.00 N ATOM 327 CA HIS A 21 -0.974 11.548 -17.364 1.00 0.00 C ATOM 328 C HIS A 21 -0.162 10.254 -17.441 1.00 0.00 C ATOM 329 O HIS A 21 0.336 9.892 -18.505 1.00 0.00 O ATOM 330 CB HIS A 21 -0.189 12.705 -16.742 1.00 0.00 C ATOM 331 CG HIS A 21 1.264 12.749 -17.148 1.00 0.00 C ATOM 332 ND1 HIS A 21 1.710 12.323 -18.387 1.00 0.00 N ATOM 333 CD2 HIS A 21 2.367 13.174 -16.467 1.00 0.00 C ATOM 334 CE1 HIS A 21 3.024 12.487 -18.438 1.00 0.00 C ATOM 335 NE2 HIS A 21 3.429 13.015 -17.247 1.00 0.00 N ATOM 0 H HIS A 21 -2.296 11.837 -15.763 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.207 11.851 -18.385 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.663 13.645 -17.024 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.250 12.630 -15.656 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.126 11.947 -19.134 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.375 13.572 -15.463 1.00 0.00 H new ATOM 0 HE1 HIS A 21 3.662 12.245 -19.275 1.00 0.00 H new ATOM 344 N ASP A 22 -0.053 9.593 -16.298 1.00 0.00 N ATOM 345 CA ASP A 22 0.690 8.347 -16.222 1.00 0.00 C ATOM 346 C ASP A 22 0.170 7.382 -17.289 1.00 0.00 C ATOM 347 O ASP A 22 0.951 6.690 -17.940 1.00 0.00 O ATOM 348 CB ASP A 22 0.512 7.681 -14.856 1.00 0.00 C ATOM 349 CG ASP A 22 1.801 7.157 -14.219 1.00 0.00 C ATOM 350 OD1 ASP A 22 2.372 6.206 -14.794 1.00 0.00 O ATOM 351 OD2 ASP A 22 2.186 7.720 -13.171 1.00 0.00 O ATOM 0 H ASP A 22 -0.467 9.897 -15.417 1.00 0.00 H new ATOM 0 HA ASP A 22 1.745 8.574 -16.378 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.054 8.399 -14.176 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.187 6.851 -14.961 1.00 0.00 H new ATOM 356 N ALA A 23 -1.147 7.367 -17.436 1.00 0.00 N ATOM 357 CA ALA A 23 -1.782 6.489 -18.404 1.00 0.00 C ATOM 358 C ALA A 23 -1.490 7.000 -19.817 1.00 0.00 C ATOM 359 O ALA A 23 -1.207 6.214 -20.719 1.00 0.00 O ATOM 360 CB ALA A 23 -3.282 6.407 -18.112 1.00 0.00 C ATOM 0 H ALA A 23 -1.791 7.949 -16.901 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.380 5.479 -18.329 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.759 5.748 -18.838 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.436 6.012 -17.108 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.721 7.402 -18.182 1.00 0.00 H new ATOM 366 N GLN A 24 -1.570 8.315 -19.965 1.00 0.00 N ATOM 367 CA GLN A 24 -1.307 8.941 -21.249 1.00 0.00 C ATOM 368 C GLN A 24 0.187 8.879 -21.573 1.00 0.00 C ATOM 369 O GLN A 24 0.572 8.488 -22.674 1.00 0.00 O ATOM 370 CB GLN A 24 -1.813 10.384 -21.270 1.00 0.00 C ATOM 371 CG GLN A 24 -3.341 10.430 -21.208 1.00 0.00 C ATOM 372 CD GLN A 24 -3.851 11.870 -21.293 1.00 0.00 C ATOM 373 OE1 GLN A 24 -3.087 12.671 -22.031 1.00 0.00 O flip ATOM 374 NE2 GLN A 24 -4.869 12.230 -20.726 1.00 0.00 N flip ATOM 0 H GLN A 24 -1.813 8.964 -19.216 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.849 8.390 -22.018 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.395 10.932 -20.426 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.467 10.881 -22.176 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.759 9.844 -22.026 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.685 9.973 -20.280 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.409 11.563 -20.175 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.180 13.198 -20.803 1.00 0.00 H new ATOM 383 N ARG A 25 0.989 9.272 -20.594 1.00 0.00 N ATOM 384 CA ARG A 25 2.432 9.267 -20.762 1.00 0.00 C ATOM 385 C ARG A 25 2.822 10.033 -22.028 1.00 0.00 C ATOM 386 O ARG A 25 2.040 10.832 -22.540 1.00 0.00 O ATOM 387 CB ARG A 25 2.972 7.838 -20.852 1.00 0.00 C ATOM 388 CG ARG A 25 3.688 7.440 -19.559 1.00 0.00 C ATOM 389 CD ARG A 25 4.009 5.944 -19.549 1.00 0.00 C ATOM 390 NE ARG A 25 2.756 5.157 -19.517 1.00 0.00 N ATOM 391 CZ ARG A 25 2.502 4.116 -20.321 1.00 0.00 C ATOM 392 NH1 ARG A 25 3.412 3.730 -21.226 1.00 0.00 N ATOM 393 NH2 ARG A 25 1.338 3.461 -20.221 1.00 0.00 N ATOM 0 H ARG A 25 0.667 9.596 -19.682 1.00 0.00 H new ATOM 0 HA ARG A 25 2.868 9.754 -19.890 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.152 7.147 -21.045 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.661 7.758 -21.693 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.609 8.014 -19.457 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.062 7.687 -18.701 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.590 5.682 -20.434 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.623 5.701 -18.682 1.00 0.00 H new ATOM 0 HE ARG A 25 2.041 5.424 -18.840 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.298 4.229 -21.303 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.218 2.937 -21.838 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.645 3.755 -19.533 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.145 2.668 -20.833 1.00 0.00 H new TER 407 ARG A 25