USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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 48 THR OG1 : rot 180:sc= -0.256 USER MOD Single : A 50 MET CE :methyl 143:sc= -0.344 (180deg=-1.82!) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -6.141 5.619 -19.336 1.00 1.00 N ATOM 97 CA ILE A 46 -5.891 6.394 -20.545 1.00 1.00 C ATOM 98 C ILE A 46 -4.890 5.689 -21.454 1.00 1.00 C ATOM 99 O ILE A 46 -4.724 6.057 -22.616 1.00 1.00 O ATOM 100 CB ILE A 46 -5.362 7.802 -20.213 1.00 1.00 C ATOM 101 CG1 ILE A 46 -6.360 8.550 -19.327 1.00 1.00 C ATOM 102 CG2 ILE A 46 -5.091 8.582 -21.490 1.00 1.00 C ATOM 103 CD1 ILE A 46 -5.792 9.804 -18.702 1.00 1.00 C ATOM 0 HA ILE A 46 -6.846 6.486 -21.062 1.00 1.00 H new ATOM 0 HB ILE A 46 -4.424 7.701 -19.667 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -7.234 8.814 -19.922 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -6.702 7.883 -18.536 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -4.718 9.575 -21.238 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -4.347 8.055 -22.087 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -6.014 8.676 -22.062 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -6.555 10.282 -18.088 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -4.935 9.545 -18.080 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -5.476 10.491 -19.487 1.00 1.00 H new ATOM 115 N ALA A 47 -4.226 4.671 -20.916 1.00 1.00 N ATOM 116 CA ALA A 47 -3.244 3.910 -21.679 1.00 1.00 C ATOM 117 C ALA A 47 -3.834 2.594 -22.174 1.00 1.00 C ATOM 118 O ALA A 47 -3.242 1.912 -23.011 1.00 1.00 O ATOM 119 CB ALA A 47 -2.005 3.652 -20.834 1.00 1.00 C ATOM 0 H ALA A 47 -4.350 4.354 -19.954 1.00 1.00 H new ATOM 0 HA ALA A 47 -2.959 4.500 -22.550 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -1.280 3.083 -21.416 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -1.564 4.603 -20.535 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -2.282 3.085 -19.945 1.00 1.00 H new ATOM 125 N THR A 48 -5.004 2.241 -21.650 1.00 1.00 N ATOM 126 CA THR A 48 -5.672 1.004 -22.037 1.00 1.00 C ATOM 127 C THR A 48 -6.034 1.015 -23.518 1.00 1.00 C ATOM 128 O THR A 48 -5.644 0.122 -24.269 1.00 1.00 O ATOM 129 CB THR A 48 -6.950 0.774 -21.209 1.00 1.00 C ATOM 130 OG1 THR A 48 -7.884 1.833 -21.446 1.00 1.00 O ATOM 131 CG2 THR A 48 -6.627 0.698 -19.724 1.00 1.00 C ATOM 0 H THR A 48 -5.508 2.794 -20.957 1.00 1.00 H new ATOM 0 HA THR A 48 -4.971 0.192 -21.843 1.00 1.00 H new ATOM 0 HB THR A 48 -7.390 -0.174 -21.517 1.00 1.00 H new ATOM 0 HG1 THR A 48 -8.695 1.679 -20.917 1.00 1.00 H new ATOM 0 HG21 THR A 48 -7.545 0.535 -19.160 1.00 1.00 H new ATOM 0 HG22 THR A 48 -5.939 -0.128 -19.543 1.00 1.00 H new ATOM 0 HG23 THR A 48 -6.165 1.632 -19.404 1.00 1.00 H new ATOM 139 N GLY A 49 -6.783 2.032 -23.932 1.00 1.00 N ATOM 140 CA GLY A 49 -7.185 2.140 -25.322 1.00 1.00 C ATOM 141 C GLY A 49 -6.021 1.965 -26.277 1.00 1.00 C ATOM 142 O GLY A 49 -6.144 1.289 -27.298 1.00 1.00 O ATOM 0 H GLY A 49 -7.119 2.783 -23.329 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -7.944 1.388 -25.537 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -7.645 3.114 -25.489 1.00 1.00 H new ATOM 146 N MET A 50 -4.890 2.579 -25.947 1.00 1.00 N ATOM 147 CA MET A 50 -3.699 2.487 -26.784 1.00 1.00 C ATOM 148 C MET A 50 -3.218 1.044 -26.890 1.00 1.00 C ATOM 149 O MET A 50 -2.910 0.560 -27.979 1.00 1.00 O ATOM 150 CB MET A 50 -2.583 3.368 -26.219 1.00 1.00 C ATOM 151 CG MET A 50 -2.716 4.835 -26.597 1.00 1.00 C ATOM 152 SD MET A 50 -2.019 5.200 -28.219 1.00 1.00 S ATOM 153 CE MET A 50 -3.477 5.071 -29.251 1.00 1.00 C ATOM 0 H MET A 50 -4.773 3.145 -25.107 1.00 1.00 H new ATOM 0 HA MET A 50 -3.960 2.838 -27.782 1.00 1.00 H new ATOM 0 HB2 MET A 50 -2.577 3.280 -25.133 1.00 1.00 H new ATOM 0 HB3 MET A 50 -1.622 2.995 -26.574 1.00 1.00 H new ATOM 0 HG2 MET A 50 -3.769 5.115 -26.587 1.00 1.00 H new ATOM 0 HG3 MET A 50 -2.217 5.447 -25.845 1.00 1.00 H new ATOM 0 HE1 MET A 50 -3.436 5.827 -30.035 1.00 1.00 H new ATOM 0 HE2 MET A 50 -3.516 4.080 -29.704 1.00 1.00 H new ATOM 0 HE3 MET A 50 -4.368 5.227 -28.643 1.00 1.00 H new ATOM 163 N VAL A 51 -3.157 0.360 -25.751 1.00 1.00 N ATOM 164 CA VAL A 51 -2.713 -1.028 -25.716 1.00 1.00 C ATOM 165 C VAL A 51 -3.564 -1.900 -26.632 1.00 1.00 C ATOM 166 O VAL A 51 -3.050 -2.547 -27.544 1.00 1.00 O ATOM 167 CB VAL A 51 -2.767 -1.599 -24.287 1.00 1.00 C ATOM 168 CG1 VAL A 51 -2.164 -2.995 -24.245 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.053 -0.671 -23.315 1.00 1.00 C ATOM 0 H VAL A 51 -3.410 0.745 -24.841 1.00 1.00 H new ATOM 0 HA VAL A 51 -1.680 -1.039 -26.065 1.00 1.00 H new ATOM 0 HB VAL A 51 -3.811 -1.672 -23.984 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -2.211 -3.381 -23.227 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -2.724 -3.653 -24.909 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -1.124 -2.952 -24.569 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.101 -1.090 -22.310 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.010 -0.564 -23.614 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -2.536 0.306 -23.324 1.00 1.00 H new ATOM 179 N GLY A 52 -4.870 -1.913 -26.384 1.00 1.00 N ATOM 180 CA GLY A 52 -5.773 -2.707 -27.196 1.00 1.00 C ATOM 181 C GLY A 52 -5.574 -2.474 -28.681 1.00 1.00 C ATOM 182 O GLY A 52 -5.562 -3.420 -29.468 1.00 1.00 O ATOM 0 H GLY A 52 -5.319 -1.387 -25.634 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -5.623 -3.763 -26.974 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.802 -2.468 -26.929 1.00 1.00 H new ATOM 186 N ALA A 53 -5.418 -1.211 -29.064 1.00 1.00 N ATOM 187 CA ALA A 53 -5.218 -0.857 -30.464 1.00 1.00 C ATOM 188 C ALA A 53 -3.828 -1.264 -30.940 1.00 1.00 C ATOM 189 O ALA A 53 -3.644 -1.647 -32.096 1.00 1.00 O ATOM 190 CB ALA A 53 -5.432 0.636 -30.666 1.00 1.00 C ATOM 0 H ALA A 53 -5.426 -0.416 -28.425 1.00 1.00 H new ATOM 0 HA ALA A 53 -5.951 -1.402 -31.060 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -5.280 0.887 -31.716 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -6.448 0.901 -30.374 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -4.722 1.192 -30.053 1.00 1.00 H new ATOM 196 N LEU A 54 -2.852 -1.179 -30.043 1.00 1.00 N ATOM 197 CA LEU A 54 -1.477 -1.537 -30.372 1.00 1.00 C ATOM 198 C LEU A 54 -1.388 -2.990 -30.829 1.00 1.00 C ATOM 199 O LEU A 54 -0.782 -3.292 -31.858 1.00 1.00 O ATOM 200 CB LEU A 54 -0.568 -1.315 -29.162 1.00 1.00 C ATOM 201 CG LEU A 54 0.069 0.071 -29.046 1.00 1.00 C ATOM 202 CD1 LEU A 54 0.841 0.196 -27.742 1.00 1.00 C ATOM 203 CD2 LEU A 54 0.979 0.340 -30.235 1.00 1.00 C ATOM 0 H LEU A 54 -2.987 -0.865 -29.082 1.00 1.00 H new ATOM 0 HA LEU A 54 -1.146 -0.897 -31.190 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -1.147 -1.503 -28.258 1.00 1.00 H new ATOM 0 HB3 LEU A 54 0.229 -2.058 -29.190 1.00 1.00 H new ATOM 0 HG LEU A 54 -0.726 0.817 -29.046 1.00 1.00 H new ATOM 0 HD11 LEU A 54 1.287 1.188 -27.677 1.00 1.00 H new ATOM 0 HD12 LEU A 54 0.163 0.047 -26.902 1.00 1.00 H new ATOM 0 HD13 LEU A 54 1.627 -0.558 -27.711 1.00 1.00 H new ATOM 0 HD21 LEU A 54 1.424 1.330 -30.136 1.00 1.00 H new ATOM 0 HD22 LEU A 54 1.769 -0.411 -30.266 1.00 1.00 H new ATOM 0 HD23 LEU A 54 0.398 0.294 -31.156 1.00 1.00 H new ATOM 215 N LEU A 55 -1.996 -3.885 -30.060 1.00 1.00 N ATOM 216 CA LEU A 55 -1.988 -5.307 -30.387 1.00 1.00 C ATOM 217 C LEU A 55 -2.807 -5.581 -31.645 1.00 1.00 C ATOM 218 O LEU A 55 -2.350 -6.269 -32.558 1.00 1.00 O ATOM 219 CB LEU A 55 -2.541 -6.123 -29.217 1.00 1.00 C ATOM 220 CG LEU A 55 -2.135 -5.653 -27.820 1.00 1.00 C ATOM 221 CD1 LEU A 55 -2.480 -6.708 -26.780 1.00 1.00 C ATOM 222 CD2 LEU A 55 -0.650 -5.325 -27.778 1.00 1.00 C ATOM 0 H LEU A 55 -2.501 -3.652 -29.205 1.00 1.00 H new ATOM 0 HA LEU A 55 -0.957 -5.606 -30.575 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -3.629 -6.117 -29.278 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -2.220 -7.158 -29.338 1.00 1.00 H new ATOM 0 HG LEU A 55 -2.693 -4.746 -27.586 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -2.184 -6.356 -25.792 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -3.554 -6.893 -26.792 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -1.950 -7.632 -27.010 1.00 1.00 H new ATOM 0 HD21 LEU A 55 -0.379 -4.992 -26.776 1.00 1.00 H new ATOM 0 HD22 LEU A 55 -0.074 -6.214 -28.033 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -0.432 -4.533 -28.495 1.00 1.00 H new ATOM 234 N LEU A 56 -4.018 -5.036 -31.686 1.00 1.00 N ATOM 235 CA LEU A 56 -4.901 -5.219 -32.833 1.00 1.00 C ATOM 236 C LEU A 56 -4.180 -4.883 -34.134 1.00 1.00 C ATOM 237 O LEU A 56 -4.059 -5.726 -35.025 1.00 1.00 O ATOM 238 CB LEU A 56 -6.147 -4.345 -32.687 1.00 1.00 C ATOM 239 CG LEU A 56 -7.428 -4.891 -33.319 1.00 1.00 C ATOM 240 CD1 LEU A 56 -8.093 -5.898 -32.394 1.00 1.00 C ATOM 241 CD2 LEU A 56 -8.385 -3.755 -33.651 1.00 1.00 C ATOM 0 H LEU A 56 -4.411 -4.464 -30.938 1.00 1.00 H new ATOM 0 HA LEU A 56 -5.201 -6.266 -32.865 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -6.330 -4.183 -31.625 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -5.936 -3.370 -33.126 1.00 1.00 H new ATOM 0 HG LEU A 56 -7.164 -5.400 -34.246 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -9.003 -6.275 -32.861 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -7.410 -6.727 -32.207 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -8.343 -5.415 -31.450 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -9.291 -4.162 -34.100 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -8.642 -3.217 -32.738 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -7.908 -3.071 -34.353 1.00 1.00 H new ATOM 253 N LEU A 57 -3.700 -3.649 -34.237 1.00 1.00 N ATOM 254 CA LEU A 57 -2.988 -3.202 -35.429 1.00 1.00 C ATOM 255 C LEU A 57 -1.814 -4.124 -35.741 1.00 1.00 C ATOM 256 O LEU A 57 -1.591 -4.495 -36.894 1.00 1.00 O ATOM 257 CB LEU A 57 -2.489 -1.768 -35.241 1.00 1.00 C ATOM 258 CG LEU A 57 -3.568 -0.693 -35.109 1.00 1.00 C ATOM 259 CD1 LEU A 57 -2.938 0.687 -35.008 1.00 1.00 C ATOM 260 CD2 LEU A 57 -4.532 -0.757 -36.284 1.00 1.00 C ATOM 0 H LEU A 57 -3.791 -2.940 -33.509 1.00 1.00 H new ATOM 0 HA LEU A 57 -3.682 -3.232 -36.269 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -1.862 -1.737 -34.350 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -1.852 -1.513 -36.088 1.00 1.00 H new ATOM 0 HG LEU A 57 -4.130 -0.881 -34.194 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -3.722 1.439 -34.915 1.00 1.00 H new ATOM 0 HD12 LEU A 57 -2.290 0.728 -34.133 1.00 1.00 H new ATOM 0 HD13 LEU A 57 -2.350 0.885 -35.904 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -5.293 0.015 -36.173 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -3.985 -0.596 -37.213 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -5.010 -1.736 -36.309 1.00 1.00 H new ATOM 272 N LEU A 58 -1.068 -4.494 -34.705 1.00 1.00 N ATOM 273 CA LEU A 58 0.084 -5.374 -34.868 1.00 1.00 C ATOM 274 C LEU A 58 -0.315 -6.668 -35.570 1.00 1.00 C ATOM 275 O LEU A 58 0.311 -7.073 -36.550 1.00 1.00 O ATOM 276 CB LEU A 58 0.705 -5.690 -33.506 1.00 1.00 C ATOM 277 CG LEU A 58 1.800 -4.735 -33.030 1.00 1.00 C ATOM 278 CD1 LEU A 58 2.193 -5.046 -31.594 1.00 1.00 C ATOM 279 CD2 LEU A 58 3.012 -4.814 -33.946 1.00 1.00 C ATOM 0 H LEU A 58 -1.240 -4.198 -33.744 1.00 1.00 H new ATOM 0 HA LEU A 58 0.820 -4.859 -35.486 1.00 1.00 H new ATOM 0 HB2 LEU A 58 -0.090 -5.700 -32.760 1.00 1.00 H new ATOM 0 HB3 LEU A 58 1.120 -6.697 -33.543 1.00 1.00 H new ATOM 0 HG LEU A 58 1.409 -3.718 -33.065 1.00 1.00 H new ATOM 0 HD11 LEU A 58 2.973 -4.356 -31.273 1.00 1.00 H new ATOM 0 HD12 LEU A 58 1.323 -4.936 -30.947 1.00 1.00 H new ATOM 0 HD13 LEU A 58 2.565 -6.069 -31.532 1.00 1.00 H new ATOM 0 HD21 LEU A 58 3.781 -4.128 -33.592 1.00 1.00 H new ATOM 0 HD22 LEU A 58 3.404 -5.831 -33.944 1.00 1.00 H new ATOM 0 HD23 LEU A 58 2.720 -4.540 -34.960 1.00 1.00 H new ATOM 291 N VAL A 59 -1.361 -7.313 -35.064 1.00 1.00 N ATOM 292 CA VAL A 59 -1.846 -8.559 -35.644 1.00 1.00 C ATOM 293 C VAL A 59 -2.408 -8.333 -37.043 1.00 1.00 C ATOM 294 O VAL A 59 -2.087 -9.065 -37.979 1.00 1.00 O ATOM 295 CB VAL A 59 -2.934 -9.203 -34.764 1.00 1.00 C ATOM 296 CG1 VAL A 59 -3.275 -10.596 -35.269 1.00 1.00 C ATOM 297 CG2 VAL A 59 -2.485 -9.249 -33.311 1.00 1.00 C ATOM 0 H VAL A 59 -1.889 -6.992 -34.252 1.00 1.00 H new ATOM 0 HA VAL A 59 -0.991 -9.233 -35.703 1.00 1.00 H new ATOM 0 HB VAL A 59 -3.834 -8.591 -34.824 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -4.045 -11.035 -34.635 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -3.642 -10.532 -36.293 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -2.383 -11.222 -35.241 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -3.265 -9.707 -32.703 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -1.571 -9.837 -33.231 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -2.297 -8.236 -32.956 1.00 1.00 H new ATOM 307 N VAL A 60 -3.249 -7.312 -37.179 1.00 1.00 N ATOM 308 CA VAL A 60 -3.854 -6.987 -38.464 1.00 1.00 C ATOM 309 C VAL A 60 -2.791 -6.796 -39.540 1.00 1.00 C ATOM 310 O VAL A 60 -2.805 -7.473 -40.567 1.00 1.00 O ATOM 311 CB VAL A 60 -4.712 -5.711 -38.374 1.00 1.00 C ATOM 312 CG1 VAL A 60 -5.300 -5.365 -39.733 1.00 1.00 C ATOM 313 CG2 VAL A 60 -5.811 -5.880 -37.336 1.00 1.00 C ATOM 0 H VAL A 60 -3.526 -6.696 -36.414 1.00 1.00 H new ATOM 0 HA VAL A 60 -4.493 -7.828 -38.734 1.00 1.00 H new ATOM 0 HB VAL A 60 -4.072 -4.886 -38.061 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -5.903 -4.461 -39.649 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -4.493 -5.198 -40.447 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -5.926 -6.188 -40.079 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -6.407 -4.969 -37.286 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -6.450 -6.717 -37.616 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -5.364 -6.075 -36.361 1.00 1.00 H new ATOM 323 N ALA A 61 -1.870 -5.869 -39.296 1.00 1.00 N ATOM 324 CA ALA A 61 -0.796 -5.592 -40.242 1.00 1.00 C ATOM 325 C ALA A 61 0.087 -6.819 -40.445 1.00 1.00 C ATOM 326 O ALA A 61 0.608 -7.048 -41.537 1.00 1.00 O ATOM 327 CB ALA A 61 0.037 -4.412 -39.764 1.00 1.00 C ATOM 0 H ALA A 61 -1.846 -5.297 -38.452 1.00 1.00 H new ATOM 0 HA ALA A 61 -1.247 -5.339 -41.202 1.00 1.00 H new ATOM 0 HB1 ALA A 61 0.835 -4.216 -40.480 1.00 1.00 H new ATOM 0 HB2 ALA A 61 -0.597 -3.530 -39.678 1.00 1.00 H new ATOM 0 HB3 ALA A 61 0.471 -4.643 -38.791 1.00 1.00 H new ATOM 333 N LEU A 62 0.252 -7.604 -39.386 1.00 1.00 N ATOM 334 CA LEU A 62 1.073 -8.809 -39.448 1.00 1.00 C ATOM 335 C LEU A 62 0.466 -9.832 -40.402 1.00 1.00 C ATOM 336 O LEU A 62 1.088 -10.220 -41.390 1.00 1.00 O ATOM 337 CB LEU A 62 1.222 -9.420 -38.053 1.00 1.00 C ATOM 338 CG LEU A 62 2.416 -8.934 -37.231 1.00 1.00 C ATOM 339 CD1 LEU A 62 2.257 -9.331 -35.772 1.00 1.00 C ATOM 340 CD2 LEU A 62 3.715 -9.487 -37.798 1.00 1.00 C ATOM 0 H LEU A 62 -0.171 -7.428 -38.475 1.00 1.00 H new ATOM 0 HA LEU A 62 2.058 -8.530 -39.823 1.00 1.00 H new ATOM 0 HB2 LEU A 62 0.311 -9.216 -37.490 1.00 1.00 H new ATOM 0 HB3 LEU A 62 1.296 -10.502 -38.158 1.00 1.00 H new ATOM 0 HG LEU A 62 2.453 -7.846 -37.288 1.00 1.00 H new ATOM 0 HD11 LEU A 62 3.116 -8.977 -35.203 1.00 1.00 H new ATOM 0 HD12 LEU A 62 1.347 -8.885 -35.371 1.00 1.00 H new ATOM 0 HD13 LEU A 62 2.194 -10.416 -35.695 1.00 1.00 H new ATOM 0 HD21 LEU A 62 4.554 -9.130 -37.200 1.00 1.00 H new ATOM 0 HD22 LEU A 62 3.688 -10.576 -37.773 1.00 1.00 H new ATOM 0 HD23 LEU A 62 3.835 -9.151 -38.828 1.00 1.00 H new ATOM 352 N GLY A 63 -0.754 -10.265 -40.100 1.00 1.00 N ATOM 353 CA GLY A 63 -1.426 -11.239 -40.941 1.00 1.00 C ATOM 354 C GLY A 63 -1.455 -10.823 -42.398 1.00 1.00 C ATOM 355 O GLY A 63 -1.133 -11.616 -43.284 1.00 1.00 O ATOM 0 H GLY A 63 -1.289 -9.959 -39.288 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -0.922 -12.202 -40.851 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -2.447 -11.379 -40.586 1.00 1.00 H new ATOM 359 N ILE A 64 -1.843 -9.577 -42.649 1.00 1.00 N ATOM 360 CA ILE A 64 -1.915 -9.059 -44.009 1.00 1.00 C ATOM 361 C ILE A 64 -0.527 -8.957 -44.633 1.00 1.00 C ATOM 362 O ILE A 64 -0.333 -9.295 -45.800 1.00 1.00 O ATOM 363 CB ILE A 64 -2.586 -7.673 -44.049 1.00 1.00 C ATOM 364 CG1 ILE A 64 -3.996 -7.748 -43.460 1.00 1.00 C ATOM 365 CG2 ILE A 64 -2.630 -7.146 -45.475 1.00 1.00 C ATOM 366 CD1 ILE A 64 -4.649 -6.396 -43.281 1.00 1.00 C ATOM 0 H ILE A 64 -2.112 -8.908 -41.928 1.00 1.00 H new ATOM 0 HA ILE A 64 -2.518 -9.763 -44.583 1.00 1.00 H new ATOM 0 HB ILE A 64 -1.996 -6.983 -43.446 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -4.620 -8.361 -44.110 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -3.951 -8.251 -42.494 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -3.107 -6.166 -45.486 1.00 1.00 H new ATOM 0 HG22 ILE A 64 -1.615 -7.060 -45.863 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -3.200 -7.834 -46.100 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -5.646 -6.526 -42.859 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -4.047 -5.787 -42.607 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -4.726 -5.898 -44.248 1.00 1.00 H new ATOM 378 N GLY A 65 0.437 -8.489 -43.845 1.00 1.00 N ATOM 379 CA GLY A 65 1.795 -8.353 -44.337 1.00 1.00 C ATOM 380 C GLY A 65 2.406 -9.683 -44.732 1.00 1.00 C ATOM 381 O GLY A 65 2.965 -9.819 -45.821 1.00 1.00 O ATOM 0 H GLY A 65 0.301 -8.202 -42.876 1.00 1.00 H new ATOM 0 HA2 GLY A 65 1.801 -7.684 -45.198 1.00 1.00 H new ATOM 0 HA3 GLY A 65 2.412 -7.888 -43.568 1.00 1.00 H new ATOM 385 N LEU A 66 2.301 -10.666 -43.845 1.00 1.00 N ATOM 386 CA LEU A 66 2.848 -11.993 -44.106 1.00 1.00 C ATOM 387 C LEU A 66 2.138 -12.654 -45.283 1.00 1.00 C ATOM 388 O LEU A 66 2.735 -13.434 -46.024 1.00 1.00 O ATOM 389 CB LEU A 66 2.722 -12.872 -42.861 1.00 1.00 C ATOM 390 CG LEU A 66 3.744 -12.616 -41.752 1.00 1.00 C ATOM 391 CD1 LEU A 66 3.350 -13.353 -40.482 1.00 1.00 C ATOM 392 CD2 LEU A 66 5.136 -13.034 -42.203 1.00 1.00 C ATOM 0 H LEU A 66 1.842 -10.570 -42.939 1.00 1.00 H new ATOM 0 HA LEU A 66 3.902 -11.880 -44.359 1.00 1.00 H new ATOM 0 HB2 LEU A 66 1.723 -12.738 -42.445 1.00 1.00 H new ATOM 0 HB3 LEU A 66 2.802 -13.915 -43.167 1.00 1.00 H new ATOM 0 HG LEU A 66 3.758 -11.547 -41.538 1.00 1.00 H new ATOM 0 HD11 LEU A 66 4.089 -13.159 -39.705 1.00 1.00 H new ATOM 0 HD12 LEU A 66 2.372 -13.006 -40.148 1.00 1.00 H new ATOM 0 HD13 LEU A 66 3.306 -14.424 -40.681 1.00 1.00 H new ATOM 0 HD21 LEU A 66 5.850 -12.845 -41.402 1.00 1.00 H new ATOM 0 HD22 LEU A 66 5.136 -14.097 -42.446 1.00 1.00 H new ATOM 0 HD23 LEU A 66 5.420 -12.460 -43.085 1.00 1.00 H new ATOM 404 N PHE A 67 0.859 -12.334 -45.450 1.00 1.00 N ATOM 405 CA PHE A 67 0.066 -12.896 -46.537 1.00 1.00 C ATOM 406 C PHE A 67 0.436 -12.252 -47.870 1.00 1.00 C ATOM 407 O PHE A 67 0.636 -12.941 -48.870 1.00 1.00 O ATOM 408 CB PHE A 67 -1.427 -12.703 -46.261 1.00 1.00 C ATOM 409 CG PHE A 67 -2.300 -13.707 -46.957 1.00 1.00 C ATOM 410 CD1 PHE A 67 -2.287 -15.039 -46.574 1.00 1.00 C ATOM 411 CD2 PHE A 67 -3.135 -13.320 -47.992 1.00 1.00 C ATOM 412 CE1 PHE A 67 -3.089 -15.966 -47.213 1.00 1.00 C ATOM 413 CE2 PHE A 67 -3.940 -14.242 -48.634 1.00 1.00 C ATOM 414 CZ PHE A 67 -3.918 -15.566 -48.244 1.00 1.00 C ATOM 0 H PHE A 67 0.350 -11.688 -44.846 1.00 1.00 H new ATOM 0 HA PHE A 67 0.282 -13.963 -46.597 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -1.601 -12.765 -45.187 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -1.719 -11.701 -46.574 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -1.643 -15.356 -45.767 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -3.157 -12.285 -48.301 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -3.068 -17.002 -46.907 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -4.586 -13.927 -49.440 1.00 1.00 H new ATOM 0 HZ PHE A 67 -4.547 -16.288 -48.743 1.00 1.00 H new ATOM 424 N MET A 68 0.524 -10.926 -47.875 1.00 1.00 N ATOM 425 CA MET A 68 0.869 -10.189 -49.085 1.00 1.00 C ATOM 426 C MET A 68 2.341 -10.380 -49.437 1.00 1.00 C ATOM 427 O MET A 68 2.783 -10.003 -50.522 1.00 1.00 O ATOM 428 CB MET A 68 0.565 -8.700 -48.905 1.00 1.00 C ATOM 429 CG MET A 68 -0.873 -8.418 -48.501 1.00 1.00 C ATOM 430 SD MET A 68 -1.968 -8.228 -49.920 1.00 1.00 S ATOM 431 CE MET A 68 -3.469 -8.977 -49.292 1.00 1.00 C ATOM 0 H MET A 68 0.361 -10.340 -47.056 1.00 1.00 H new ATOM 0 HA MET A 68 0.264 -10.580 -49.903 1.00 1.00 H new ATOM 0 HB2 MET A 68 1.234 -8.290 -48.148 1.00 1.00 H new ATOM 0 HB3 MET A 68 0.781 -8.178 -49.837 1.00 1.00 H new ATOM 0 HG2 MET A 68 -1.236 -9.232 -47.873 1.00 1.00 H new ATOM 0 HG3 MET A 68 -0.906 -7.511 -47.898 1.00 1.00 H new ATOM 0 HE1 MET A 68 -4.244 -8.936 -50.058 1.00 1.00 H new ATOM 0 HE2 MET A 68 -3.274 -10.016 -49.028 1.00 1.00 H new ATOM 0 HE3 MET A 68 -3.804 -8.435 -48.408 1.00 1.00 H new ATOM 441 N ARG A 69 3.094 -10.968 -48.513 1.00 1.00 N ATOM 442 CA ARG A 69 4.517 -11.206 -48.726 1.00 1.00 C ATOM 443 C ARG A 69 4.739 -12.464 -49.560 1.00 1.00 C ATOM 444 O ARG A 69 5.862 -12.762 -49.966 1.00 1.00 O ATOM 445 CB ARG A 69 5.240 -11.337 -47.384 1.00 1.00 C ATOM 446 CG ARG A 69 5.734 -10.012 -46.827 1.00 1.00 C ATOM 447 CD ARG A 69 6.175 -10.147 -45.378 1.00 1.00 C ATOM 448 NE ARG A 69 7.401 -10.929 -45.249 1.00 1.00 N ATOM 449 CZ ARG A 69 8.147 -10.951 -44.150 1.00 1.00 C ATOM 450 NH1 ARG A 69 7.792 -10.238 -43.089 1.00 1.00 N ATOM 451 NH2 ARG A 69 9.250 -11.687 -44.109 1.00 1.00 N ATOM 0 H ARG A 69 2.743 -11.288 -47.610 1.00 1.00 H new ATOM 0 HA ARG A 69 4.925 -10.354 -49.270 1.00 1.00 H new ATOM 0 HB2 ARG A 69 4.566 -11.797 -46.661 1.00 1.00 H new ATOM 0 HB3 ARG A 69 6.089 -12.011 -47.502 1.00 1.00 H new ATOM 0 HG2 ARG A 69 6.567 -9.650 -47.430 1.00 1.00 H new ATOM 0 HG3 ARG A 69 4.941 -9.267 -46.899 1.00 1.00 H new ATOM 0 HD2 ARG A 69 6.331 -9.156 -44.953 1.00 1.00 H new ATOM 0 HD3 ARG A 69 5.381 -10.620 -44.800 1.00 1.00 H new ATOM 0 HE ARG A 69 7.701 -11.489 -46.047 1.00 1.00 H new ATOM 0 HH11 ARG A 69 6.944 -9.671 -43.116 1.00 1.00 H new ATOM 0 HH12 ARG A 69 8.367 -10.257 -42.246 1.00 1.00 H new ATOM 0 HH21 ARG A 69 9.527 -12.237 -44.922 1.00 1.00 H new ATOM 0 HH22 ARG A 69 9.822 -11.703 -43.264 1.00 1.00 H new ATOM 465 N ARG A 70 3.660 -13.199 -49.811 1.00 1.00 N ATOM 466 CA ARG A 70 3.737 -14.427 -50.594 1.00 1.00 C ATOM 467 C ARG A 70 3.872 -14.115 -52.082 1.00 1.00 C ATOM 468 O ARG A 70 4.620 -14.779 -52.800 1.00 1.00 O ATOM 469 CB ARG A 70 2.498 -15.290 -50.353 1.00 1.00 C ATOM 470 CG ARG A 70 2.176 -15.496 -48.882 1.00 1.00 C ATOM 471 CD ARG A 70 3.176 -16.429 -48.218 1.00 1.00 C ATOM 472 NE ARG A 70 2.590 -17.148 -47.090 1.00 1.00 N ATOM 473 CZ ARG A 70 3.298 -17.878 -46.236 1.00 1.00 C ATOM 474 NH1 ARG A 70 4.611 -17.986 -46.380 1.00 1.00 N ATOM 475 NH2 ARG A 70 2.692 -18.502 -45.234 1.00 1.00 N ATOM 0 H ARG A 70 2.723 -12.966 -49.484 1.00 1.00 H new ATOM 0 HA ARG A 70 4.622 -14.977 -50.274 1.00 1.00 H new ATOM 0 HB2 ARG A 70 1.642 -14.826 -50.842 1.00 1.00 H new ATOM 0 HB3 ARG A 70 2.646 -16.262 -50.824 1.00 1.00 H new ATOM 0 HG2 ARG A 70 2.179 -14.534 -48.370 1.00 1.00 H new ATOM 0 HG3 ARG A 70 1.171 -15.907 -48.782 1.00 1.00 H new ATOM 0 HD2 ARG A 70 3.545 -17.145 -48.952 1.00 1.00 H new ATOM 0 HD3 ARG A 70 4.035 -15.853 -47.874 1.00 1.00 H new ATOM 0 HE ARG A 70 1.581 -17.086 -46.950 1.00 1.00 H new ATOM 0 HH11 ARG A 70 5.081 -17.508 -47.149 1.00 1.00 H new ATOM 0 HH12 ARG A 70 5.152 -18.548 -45.722 1.00 1.00 H new ATOM 0 HH21 ARG A 70 1.682 -18.421 -45.119 1.00 1.00 H new ATOM 0 HH22 ARG A 70 3.236 -19.063 -44.578 1.00 1.00 H new