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= -0.275 USER MOD Single : A 50 MET CE :methyl -117:sc= -0.604 (180deg=-2.47!) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -5.578 4.901 -19.650 1.00 1.00 N ATOM 97 CA ILE A 46 -4.988 5.632 -20.764 1.00 1.00 C ATOM 98 C ILE A 46 -3.907 4.807 -21.453 1.00 1.00 C ATOM 99 O ILE A 46 -3.523 5.091 -22.587 1.00 1.00 O ATOM 100 CB ILE A 46 -4.380 6.970 -20.302 1.00 1.00 C ATOM 101 CG1 ILE A 46 -5.452 7.841 -19.642 1.00 1.00 C ATOM 102 CG2 ILE A 46 -3.747 7.699 -21.477 1.00 1.00 C ATOM 103 CD1 ILE A 46 -5.455 7.754 -18.132 1.00 1.00 C ATOM 0 HA ILE A 46 -5.794 5.833 -21.470 1.00 1.00 H new ATOM 0 HB ILE A 46 -3.602 6.764 -19.567 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -5.298 8.879 -19.938 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -6.431 7.544 -20.017 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -3.322 8.642 -21.134 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -2.959 7.081 -21.907 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -4.506 7.897 -22.234 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -6.240 8.396 -17.732 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -5.639 6.724 -17.827 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -4.488 8.079 -17.747 1.00 1.00 H new ATOM 115 N ALA A 47 -3.421 3.782 -20.760 1.00 1.00 N ATOM 116 CA ALA A 47 -2.387 2.912 -21.306 1.00 1.00 C ATOM 117 C ALA A 47 -2.986 1.616 -21.841 1.00 1.00 C ATOM 118 O ALA A 47 -2.399 0.954 -22.698 1.00 1.00 O ATOM 119 CB ALA A 47 -1.335 2.613 -20.248 1.00 1.00 C ATOM 0 H ALA A 47 -3.727 3.534 -19.819 1.00 1.00 H new ATOM 0 HA ALA A 47 -1.912 3.432 -22.138 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -0.569 1.962 -20.670 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -0.877 3.545 -19.917 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -1.804 2.117 -19.398 1.00 1.00 H new ATOM 125 N THR A 48 -4.159 1.256 -21.328 1.00 1.00 N ATOM 126 CA THR A 48 -4.837 0.037 -21.753 1.00 1.00 C ATOM 127 C THR A 48 -5.216 0.104 -23.228 1.00 1.00 C ATOM 128 O THR A 48 -4.838 -0.761 -24.016 1.00 1.00 O ATOM 129 CB THR A 48 -6.107 -0.218 -20.919 1.00 1.00 C ATOM 130 OG1 THR A 48 -7.043 0.848 -21.113 1.00 1.00 O ATOM 131 CG2 THR A 48 -5.768 -0.341 -19.441 1.00 1.00 C ATOM 0 H THR A 48 -4.659 1.791 -20.618 1.00 1.00 H new ATOM 0 HA THR A 48 -4.138 -0.785 -21.598 1.00 1.00 H new ATOM 0 HB THR A 48 -6.552 -1.156 -21.252 1.00 1.00 H new ATOM 0 HG1 THR A 48 -7.848 0.677 -20.581 1.00 1.00 H new ATOM 0 HG21 THR A 48 -6.680 -0.521 -18.872 1.00 1.00 H new ATOM 0 HG22 THR A 48 -5.079 -1.173 -19.294 1.00 1.00 H new ATOM 0 HG23 THR A 48 -5.302 0.582 -19.097 1.00 1.00 H new ATOM 139 N GLY A 49 -5.965 1.140 -23.595 1.00 1.00 N ATOM 140 CA GLY A 49 -6.382 1.301 -24.976 1.00 1.00 C ATOM 141 C GLY A 49 -5.230 1.153 -25.950 1.00 1.00 C ATOM 142 O GLY A 49 -5.371 0.519 -26.996 1.00 1.00 O ATOM 0 H GLY A 49 -6.290 1.870 -22.961 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -7.148 0.562 -25.209 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -6.837 2.283 -25.103 1.00 1.00 H new ATOM 146 N MET A 50 -4.089 1.742 -25.609 1.00 1.00 N ATOM 147 CA MET A 50 -2.909 1.675 -26.463 1.00 1.00 C ATOM 148 C MET A 50 -2.440 0.233 -26.630 1.00 1.00 C ATOM 149 O MET A 50 -2.167 -0.217 -27.743 1.00 1.00 O ATOM 150 CB MET A 50 -1.781 2.526 -25.879 1.00 1.00 C ATOM 151 CG MET A 50 -1.981 4.020 -26.079 1.00 1.00 C ATOM 152 SD MET A 50 -1.572 4.558 -27.751 1.00 1.00 S ATOM 153 CE MET A 50 -3.180 4.471 -28.536 1.00 1.00 C ATOM 0 H MET A 50 -3.956 2.271 -24.747 1.00 1.00 H new ATOM 0 HA MET A 50 -3.179 2.067 -27.444 1.00 1.00 H new ATOM 0 HB2 MET A 50 -1.695 2.319 -24.812 1.00 1.00 H new ATOM 0 HB3 MET A 50 -0.838 2.229 -26.338 1.00 1.00 H new ATOM 0 HG2 MET A 50 -3.018 4.276 -25.863 1.00 1.00 H new ATOM 0 HG3 MET A 50 -1.363 4.564 -25.365 1.00 1.00 H new ATOM 0 HE1 MET A 50 -3.155 3.731 -29.336 1.00 1.00 H new ATOM 0 HE2 MET A 50 -3.930 4.183 -27.799 1.00 1.00 H new ATOM 0 HE3 MET A 50 -3.435 5.446 -28.952 1.00 1.00 H new ATOM 163 N VAL A 51 -2.348 -0.487 -25.516 1.00 1.00 N ATOM 164 CA VAL A 51 -1.913 -1.879 -25.539 1.00 1.00 C ATOM 165 C VAL A 51 -2.782 -2.711 -26.475 1.00 1.00 C ATOM 166 O VAL A 51 -2.285 -3.325 -27.419 1.00 1.00 O ATOM 167 CB VAL A 51 -1.951 -2.502 -24.131 1.00 1.00 C ATOM 168 CG1 VAL A 51 -1.362 -3.905 -24.152 1.00 1.00 C ATOM 169 CG2 VAL A 51 -1.212 -1.619 -23.138 1.00 1.00 C ATOM 0 H VAL A 51 -2.569 -0.129 -24.587 1.00 1.00 H new ATOM 0 HA VAL A 51 -0.885 -1.884 -25.903 1.00 1.00 H new ATOM 0 HB VAL A 51 -2.991 -2.575 -23.813 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -1.397 -4.329 -23.149 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -1.939 -4.532 -24.832 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -0.327 -3.860 -24.491 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -1.249 -2.074 -22.148 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -0.173 -1.512 -23.450 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -1.684 -0.637 -23.103 1.00 1.00 H new ATOM 179 N GLY A 52 -4.084 -2.726 -26.208 1.00 1.00 N ATOM 180 CA GLY A 52 -5.003 -3.484 -27.037 1.00 1.00 C ATOM 181 C GLY A 52 -4.826 -3.194 -28.514 1.00 1.00 C ATOM 182 O GLY A 52 -4.818 -4.109 -29.337 1.00 1.00 O ATOM 0 H GLY A 52 -4.519 -2.227 -25.432 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -4.854 -4.549 -26.859 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.027 -3.252 -26.745 1.00 1.00 H new ATOM 186 N ALA A 53 -4.686 -1.916 -28.852 1.00 1.00 N ATOM 187 CA ALA A 53 -4.508 -1.508 -30.240 1.00 1.00 C ATOM 188 C ALA A 53 -3.131 -1.911 -30.758 1.00 1.00 C ATOM 189 O ALA A 53 -2.975 -2.260 -31.929 1.00 1.00 O ATOM 190 CB ALA A 53 -4.707 -0.006 -30.378 1.00 1.00 C ATOM 0 H ALA A 53 -4.692 -1.146 -28.183 1.00 1.00 H new ATOM 0 HA ALA A 53 -5.258 -2.020 -30.843 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -4.571 0.285 -31.420 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -5.714 0.259 -30.056 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -3.979 0.516 -29.758 1.00 1.00 H new ATOM 196 N LEU A 54 -2.135 -1.859 -29.881 1.00 1.00 N ATOM 197 CA LEU A 54 -0.770 -2.218 -30.250 1.00 1.00 C ATOM 198 C LEU A 54 -0.705 -3.652 -30.766 1.00 1.00 C ATOM 199 O LEU A 54 -0.134 -3.917 -31.825 1.00 1.00 O ATOM 200 CB LEU A 54 0.164 -2.052 -29.050 1.00 1.00 C ATOM 201 CG LEU A 54 0.818 -0.679 -28.894 1.00 1.00 C ATOM 202 CD1 LEU A 54 1.241 -0.450 -27.451 1.00 1.00 C ATOM 203 CD2 LEU A 54 2.012 -0.547 -29.829 1.00 1.00 C ATOM 0 H LEU A 54 -2.247 -1.572 -28.909 1.00 1.00 H new ATOM 0 HA LEU A 54 -0.447 -1.550 -31.048 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -0.400 -2.269 -28.143 1.00 1.00 H new ATOM 0 HB3 LEU A 54 0.952 -2.802 -29.122 1.00 1.00 H new ATOM 0 HG LEU A 54 0.086 0.083 -29.162 1.00 1.00 H new ATOM 0 HD11 LEU A 54 1.705 0.532 -27.359 1.00 1.00 H new ATOM 0 HD12 LEU A 54 0.366 -0.500 -26.803 1.00 1.00 H new ATOM 0 HD13 LEU A 54 1.956 -1.218 -27.155 1.00 1.00 H new ATOM 0 HD21 LEU A 54 2.465 0.437 -29.704 1.00 1.00 H new ATOM 0 HD22 LEU A 54 2.746 -1.317 -29.593 1.00 1.00 H new ATOM 0 HD23 LEU A 54 1.681 -0.666 -30.861 1.00 1.00 H new ATOM 215 N LEU A 55 -1.294 -4.573 -30.012 1.00 1.00 N ATOM 216 CA LEU A 55 -1.304 -5.982 -30.392 1.00 1.00 C ATOM 217 C LEU A 55 -2.149 -6.202 -31.643 1.00 1.00 C ATOM 218 O LEU A 55 -1.716 -6.859 -32.590 1.00 1.00 O ATOM 219 CB LEU A 55 -1.840 -6.837 -29.243 1.00 1.00 C ATOM 220 CG LEU A 55 -1.401 -6.425 -27.838 1.00 1.00 C ATOM 221 CD1 LEU A 55 -1.728 -7.519 -26.834 1.00 1.00 C ATOM 222 CD2 LEU A 55 0.087 -6.106 -27.816 1.00 1.00 C ATOM 0 H LEU A 55 -1.771 -4.370 -29.134 1.00 1.00 H new ATOM 0 HA LEU A 55 -0.279 -6.281 -30.611 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -2.929 -6.820 -29.281 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -1.532 -7.869 -29.410 1.00 1.00 H new ATOM 0 HG LEU A 55 -1.949 -5.526 -27.556 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -1.408 -7.208 -25.840 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -2.803 -7.699 -26.830 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -1.208 -8.435 -27.112 1.00 1.00 H new ATOM 0 HD21 LEU A 55 0.382 -5.815 -26.808 1.00 1.00 H new ATOM 0 HD22 LEU A 55 0.653 -6.987 -28.119 1.00 1.00 H new ATOM 0 HD23 LEU A 55 0.294 -5.287 -28.505 1.00 1.00 H new ATOM 234 N LEU A 56 -3.356 -5.647 -31.640 1.00 1.00 N ATOM 235 CA LEU A 56 -4.261 -5.778 -32.777 1.00 1.00 C ATOM 236 C LEU A 56 -3.561 -5.393 -34.077 1.00 1.00 C ATOM 237 O LEU A 56 -3.463 -6.199 -35.003 1.00 1.00 O ATOM 238 CB LEU A 56 -5.498 -4.902 -32.572 1.00 1.00 C ATOM 239 CG LEU A 56 -6.794 -5.413 -33.202 1.00 1.00 C ATOM 240 CD1 LEU A 56 -7.238 -6.706 -32.536 1.00 1.00 C ATOM 241 CD2 LEU A 56 -7.887 -4.359 -33.106 1.00 1.00 C ATOM 0 H LEU A 56 -3.731 -5.102 -30.863 1.00 1.00 H new ATOM 0 HA LEU A 56 -4.569 -6.821 -32.847 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -5.661 -4.783 -31.501 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -5.288 -3.911 -32.975 1.00 1.00 H new ATOM 0 HG LEU A 56 -6.606 -5.617 -34.256 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -8.162 -7.054 -32.998 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -6.463 -7.463 -32.658 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -7.407 -6.529 -31.474 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -8.802 -4.741 -33.560 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -8.073 -4.122 -32.058 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -7.571 -3.458 -33.631 1.00 1.00 H new ATOM 253 N LEU A 57 -3.074 -4.159 -34.138 1.00 1.00 N ATOM 254 CA LEU A 57 -2.382 -3.668 -35.324 1.00 1.00 C ATOM 255 C LEU A 57 -1.218 -4.582 -35.693 1.00 1.00 C ATOM 256 O LEU A 57 -0.995 -4.877 -36.868 1.00 1.00 O ATOM 257 CB LEU A 57 -1.872 -2.245 -35.088 1.00 1.00 C ATOM 258 CG LEU A 57 -2.944 -1.172 -34.889 1.00 1.00 C ATOM 259 CD1 LEU A 57 -2.307 0.202 -34.761 1.00 1.00 C ATOM 260 CD2 LEU A 57 -3.941 -1.195 -36.039 1.00 1.00 C ATOM 0 H LEU A 57 -3.145 -3.480 -33.380 1.00 1.00 H new ATOM 0 HA LEU A 57 -3.091 -3.661 -36.152 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -1.227 -2.253 -34.210 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -1.252 -1.957 -35.937 1.00 1.00 H new ATOM 0 HG LEU A 57 -3.480 -1.388 -33.965 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -3.085 0.952 -34.620 1.00 1.00 H new ATOM 0 HD12 LEU A 57 -1.634 0.212 -33.904 1.00 1.00 H new ATOM 0 HD13 LEU A 57 -1.745 0.428 -35.667 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -4.696 -0.425 -35.881 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -3.419 -1.004 -36.977 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -4.422 -2.172 -36.084 1.00 1.00 H new ATOM 272 N LEU A 58 -0.480 -5.029 -34.682 1.00 1.00 N ATOM 273 CA LEU A 58 0.660 -5.913 -34.900 1.00 1.00 C ATOM 274 C LEU A 58 0.236 -7.175 -35.645 1.00 1.00 C ATOM 275 O LEU A 58 0.843 -7.548 -36.649 1.00 1.00 O ATOM 276 CB LEU A 58 1.302 -6.287 -33.563 1.00 1.00 C ATOM 277 CG LEU A 58 2.413 -5.360 -33.069 1.00 1.00 C ATOM 278 CD1 LEU A 58 2.636 -5.542 -31.576 1.00 1.00 C ATOM 279 CD2 LEU A 58 3.702 -5.616 -33.837 1.00 1.00 C ATOM 0 H LEU A 58 -0.651 -4.794 -33.704 1.00 1.00 H new ATOM 0 HA LEU A 58 1.390 -5.381 -35.511 1.00 1.00 H new ATOM 0 HB2 LEU A 58 0.520 -6.321 -32.804 1.00 1.00 H new ATOM 0 HB3 LEU A 58 1.708 -7.295 -33.647 1.00 1.00 H new ATOM 0 HG LEU A 58 2.105 -4.330 -33.247 1.00 1.00 H new ATOM 0 HD11 LEU A 58 3.430 -4.874 -31.243 1.00 1.00 H new ATOM 0 HD12 LEU A 58 1.716 -5.308 -31.040 1.00 1.00 H new ATOM 0 HD13 LEU A 58 2.921 -6.574 -31.374 1.00 1.00 H new ATOM 0 HD21 LEU A 58 4.482 -4.947 -33.472 1.00 1.00 H new ATOM 0 HD22 LEU A 58 4.013 -6.650 -33.691 1.00 1.00 H new ATOM 0 HD23 LEU A 58 3.535 -5.434 -34.899 1.00 1.00 H new ATOM 291 N VAL A 59 -0.810 -7.826 -35.147 1.00 1.00 N ATOM 292 CA VAL A 59 -1.315 -9.046 -35.765 1.00 1.00 C ATOM 293 C VAL A 59 -1.903 -8.762 -37.143 1.00 1.00 C ATOM 294 O VAL A 59 -1.619 -9.470 -38.109 1.00 1.00 O ATOM 295 CB VAL A 59 -2.391 -9.716 -34.889 1.00 1.00 C ATOM 296 CG1 VAL A 59 -2.750 -11.088 -35.439 1.00 1.00 C ATOM 297 CG2 VAL A 59 -1.915 -9.818 -33.447 1.00 1.00 C ATOM 0 H VAL A 59 -1.324 -7.529 -34.318 1.00 1.00 H new ATOM 0 HA VAL A 59 -0.467 -9.723 -35.867 1.00 1.00 H new ATOM 0 HB VAL A 59 -3.288 -9.098 -34.909 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -3.511 -11.546 -34.807 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -3.135 -10.984 -36.453 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -1.861 -11.719 -35.451 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -2.687 -10.294 -32.842 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -1.003 -10.414 -33.406 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -1.713 -8.820 -33.059 1.00 1.00 H new ATOM 307 N VAL A 60 -2.723 -7.719 -37.226 1.00 1.00 N ATOM 308 CA VAL A 60 -3.351 -7.340 -38.486 1.00 1.00 C ATOM 309 C VAL A 60 -2.309 -7.126 -39.578 1.00 1.00 C ATOM 310 O VAL A 60 -2.353 -7.767 -40.627 1.00 1.00 O ATOM 311 CB VAL A 60 -4.188 -6.056 -38.332 1.00 1.00 C ATOM 312 CG1 VAL A 60 -4.798 -5.653 -39.666 1.00 1.00 C ATOM 313 CG2 VAL A 60 -5.268 -6.248 -37.278 1.00 1.00 C ATOM 0 H VAL A 60 -2.968 -7.122 -36.436 1.00 1.00 H new ATOM 0 HA VAL A 60 -4.008 -8.162 -38.771 1.00 1.00 H new ATOM 0 HB VAL A 60 -3.531 -5.251 -38.003 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -5.386 -4.744 -39.538 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -4.003 -5.472 -40.390 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -5.443 -6.454 -40.028 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -5.850 -5.331 -37.182 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -5.925 -7.065 -37.575 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -4.804 -6.485 -36.321 1.00 1.00 H new ATOM 323 N ALA A 61 -1.370 -6.221 -39.322 1.00 1.00 N ATOM 324 CA ALA A 61 -0.313 -5.924 -40.281 1.00 1.00 C ATOM 325 C ALA A 61 0.549 -7.154 -40.546 1.00 1.00 C ATOM 326 O ALA A 61 1.042 -7.351 -41.657 1.00 1.00 O ATOM 327 CB ALA A 61 0.546 -4.772 -39.781 1.00 1.00 C ATOM 0 H ALA A 61 -1.320 -5.681 -38.458 1.00 1.00 H new ATOM 0 HA ALA A 61 -0.781 -5.631 -41.221 1.00 1.00 H new ATOM 0 HB1 ALA A 61 1.331 -4.562 -40.507 1.00 1.00 H new ATOM 0 HB2 ALA A 61 -0.075 -3.885 -39.650 1.00 1.00 H new ATOM 0 HB3 ALA A 61 0.998 -5.043 -38.827 1.00 1.00 H new ATOM 333 N LEU A 62 0.728 -7.977 -39.519 1.00 1.00 N ATOM 334 CA LEU A 62 1.533 -9.188 -39.640 1.00 1.00 C ATOM 335 C LEU A 62 0.895 -10.170 -40.618 1.00 1.00 C ATOM 336 O LEU A 62 1.495 -10.532 -41.629 1.00 1.00 O ATOM 337 CB LEU A 62 1.702 -9.850 -38.272 1.00 1.00 C ATOM 338 CG LEU A 62 2.917 -9.406 -37.457 1.00 1.00 C ATOM 339 CD1 LEU A 62 2.745 -9.784 -35.994 1.00 1.00 C ATOM 340 CD2 LEU A 62 4.191 -10.016 -38.022 1.00 1.00 C ATOM 0 H LEU A 62 0.327 -7.828 -38.593 1.00 1.00 H new ATOM 0 HA LEU A 62 2.514 -8.907 -40.024 1.00 1.00 H new ATOM 0 HB2 LEU A 62 0.805 -9.657 -37.684 1.00 1.00 H new ATOM 0 HB3 LEU A 62 1.762 -10.929 -38.417 1.00 1.00 H new ATOM 0 HG LEU A 62 2.998 -8.321 -37.523 1.00 1.00 H new ATOM 0 HD11 LEU A 62 3.619 -9.460 -35.429 1.00 1.00 H new ATOM 0 HD12 LEU A 62 1.855 -9.298 -35.595 1.00 1.00 H new ATOM 0 HD13 LEU A 62 2.637 -10.865 -35.908 1.00 1.00 H new ATOM 0 HD21 LEU A 62 5.045 -9.689 -37.429 1.00 1.00 H new ATOM 0 HD22 LEU A 62 4.120 -11.103 -37.987 1.00 1.00 H new ATOM 0 HD23 LEU A 62 4.322 -9.694 -39.055 1.00 1.00 H new ATOM 352 N GLY A 63 -0.327 -10.595 -40.310 1.00 1.00 N ATOM 353 CA GLY A 63 -1.026 -11.529 -41.172 1.00 1.00 C ATOM 354 C GLY A 63 -1.079 -11.061 -42.613 1.00 1.00 C ATOM 355 O GLY A 63 -0.782 -11.824 -43.532 1.00 1.00 O ATOM 0 H GLY A 63 -0.845 -10.309 -39.479 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -0.532 -12.500 -41.127 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -2.041 -11.670 -40.802 1.00 1.00 H new ATOM 359 N ILE A 64 -1.461 -9.803 -42.810 1.00 1.00 N ATOM 360 CA ILE A 64 -1.553 -9.235 -44.149 1.00 1.00 C ATOM 361 C ILE A 64 -0.177 -9.126 -44.797 1.00 1.00 C ATOM 362 O ILE A 64 -0.011 -9.420 -45.980 1.00 1.00 O ATOM 363 CB ILE A 64 -2.209 -7.841 -44.126 1.00 1.00 C ATOM 364 CG1 ILE A 64 -3.607 -7.922 -43.509 1.00 1.00 C ATOM 365 CG2 ILE A 64 -2.276 -7.264 -45.531 1.00 1.00 C ATOM 366 CD1 ILE A 64 -4.245 -6.570 -43.280 1.00 1.00 C ATOM 0 H ILE A 64 -1.711 -9.159 -42.060 1.00 1.00 H new ATOM 0 HA ILE A 64 -2.175 -9.911 -44.735 1.00 1.00 H new ATOM 0 HB ILE A 64 -1.599 -7.178 -43.512 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -4.250 -8.512 -44.162 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -3.546 -8.452 -42.558 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -2.742 -6.279 -45.498 1.00 1.00 H new ATOM 0 HG22 ILE A 64 -1.268 -7.175 -45.936 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -2.866 -7.923 -46.167 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -5.234 -6.704 -42.841 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -3.623 -5.984 -42.603 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -4.339 -6.046 -44.231 1.00 1.00 H new ATOM 378 N GLY A 65 0.809 -8.703 -44.011 1.00 1.00 N ATOM 379 CA GLY A 65 2.160 -8.567 -44.524 1.00 1.00 C ATOM 380 C GLY A 65 2.745 -9.890 -44.975 1.00 1.00 C ATOM 381 O GLY A 65 3.280 -9.997 -46.079 1.00 1.00 O ATOM 0 H GLY A 65 0.696 -8.452 -43.029 1.00 1.00 H new ATOM 0 HA2 GLY A 65 2.159 -7.870 -45.362 1.00 1.00 H new ATOM 0 HA3 GLY A 65 2.797 -8.136 -43.751 1.00 1.00 H new ATOM 385 N LEU A 66 2.646 -10.901 -44.119 1.00 1.00 N ATOM 386 CA LEU A 66 3.171 -12.225 -44.434 1.00 1.00 C ATOM 387 C LEU A 66 2.428 -12.838 -45.617 1.00 1.00 C ATOM 388 O LEU A 66 2.998 -13.610 -46.389 1.00 1.00 O ATOM 389 CB LEU A 66 3.058 -13.143 -43.216 1.00 1.00 C ATOM 390 CG LEU A 66 3.933 -12.778 -42.017 1.00 1.00 C ATOM 391 CD1 LEU A 66 3.285 -13.242 -40.721 1.00 1.00 C ATOM 392 CD2 LEU A 66 5.322 -13.382 -42.166 1.00 1.00 C ATOM 0 H LEU A 66 2.207 -10.829 -43.201 1.00 1.00 H new ATOM 0 HA LEU A 66 4.221 -12.117 -44.704 1.00 1.00 H new ATOM 0 HB2 LEU A 66 2.018 -13.155 -42.891 1.00 1.00 H new ATOM 0 HB3 LEU A 66 3.307 -14.158 -43.527 1.00 1.00 H new ATOM 0 HG LEU A 66 4.032 -11.693 -41.982 1.00 1.00 H new ATOM 0 HD11 LEU A 66 3.923 -12.973 -39.879 1.00 1.00 H new ATOM 0 HD12 LEU A 66 2.313 -12.762 -40.608 1.00 1.00 H new ATOM 0 HD13 LEU A 66 3.154 -14.324 -40.746 1.00 1.00 H new ATOM 0 HD21 LEU A 66 5.931 -13.112 -41.303 1.00 1.00 H new ATOM 0 HD22 LEU A 66 5.242 -14.467 -42.228 1.00 1.00 H new ATOM 0 HD23 LEU A 66 5.789 -13.000 -43.074 1.00 1.00 H new ATOM 404 N PHE A 67 1.154 -12.487 -45.756 1.00 1.00 N ATOM 405 CA PHE A 67 0.334 -13.001 -46.847 1.00 1.00 C ATOM 406 C PHE A 67 0.698 -12.325 -48.165 1.00 1.00 C ATOM 407 O PHE A 67 0.865 -12.988 -49.189 1.00 1.00 O ATOM 408 CB PHE A 67 -1.150 -12.784 -46.543 1.00 1.00 C ATOM 409 CG PHE A 67 -2.056 -13.741 -47.264 1.00 1.00 C ATOM 410 CD1 PHE A 67 -2.165 -15.058 -46.850 1.00 1.00 C ATOM 411 CD2 PHE A 67 -2.797 -13.322 -48.358 1.00 1.00 C ATOM 412 CE1 PHE A 67 -2.997 -15.941 -47.512 1.00 1.00 C ATOM 413 CE2 PHE A 67 -3.632 -14.201 -49.023 1.00 1.00 C ATOM 414 CZ PHE A 67 -3.731 -15.512 -48.600 1.00 1.00 C ATOM 0 H PHE A 67 0.667 -11.849 -45.127 1.00 1.00 H new ATOM 0 HA PHE A 67 0.526 -14.070 -46.941 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -1.311 -12.883 -45.469 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -1.423 -11.764 -46.814 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -1.593 -15.399 -46.000 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -2.721 -12.299 -48.694 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -3.073 -16.965 -47.179 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -4.206 -13.863 -49.873 1.00 1.00 H new ATOM 0 HZ PHE A 67 -4.381 -16.200 -49.119 1.00 1.00 H new ATOM 424 N MET A 68 0.820 -11.002 -48.132 1.00 1.00 N ATOM 425 CA MET A 68 1.166 -10.237 -49.324 1.00 1.00 C ATOM 426 C MET A 68 2.627 -10.457 -49.706 1.00 1.00 C ATOM 427 O MET A 68 3.050 -10.105 -50.807 1.00 1.00 O ATOM 428 CB MET A 68 0.906 -8.747 -49.093 1.00 1.00 C ATOM 429 CG MET A 68 -0.517 -8.439 -48.657 1.00 1.00 C ATOM 430 SD MET A 68 -1.628 -8.169 -50.051 1.00 1.00 S ATOM 431 CE MET A 68 -3.136 -8.908 -49.430 1.00 1.00 C ATOM 0 H MET A 68 0.684 -10.438 -47.293 1.00 1.00 H new ATOM 0 HA MET A 68 0.538 -10.585 -50.144 1.00 1.00 H new ATOM 0 HB2 MET A 68 1.597 -8.379 -48.335 1.00 1.00 H new ATOM 0 HB3 MET A 68 1.122 -8.202 -50.012 1.00 1.00 H new ATOM 0 HG2 MET A 68 -0.894 -9.263 -48.052 1.00 1.00 H new ATOM 0 HG3 MET A 68 -0.515 -7.553 -48.022 1.00 1.00 H new ATOM 0 HE1 MET A 68 -3.921 -8.820 -50.181 1.00 1.00 H new ATOM 0 HE2 MET A 68 -2.961 -9.961 -49.210 1.00 1.00 H new ATOM 0 HE3 MET A 68 -3.445 -8.394 -48.520 1.00 1.00 H new ATOM 441 N ARG A 69 3.392 -11.041 -48.789 1.00 1.00 N ATOM 442 CA ARG A 69 4.805 -11.307 -49.030 1.00 1.00 C ATOM 443 C ARG A 69 4.981 -12.507 -49.957 1.00 1.00 C ATOM 444 O ARG A 69 6.092 -12.808 -50.394 1.00 1.00 O ATOM 445 CB ARG A 69 5.531 -11.560 -47.708 1.00 1.00 C ATOM 446 CG ARG A 69 6.099 -10.300 -47.075 1.00 1.00 C ATOM 447 CD ARG A 69 6.621 -10.569 -45.672 1.00 1.00 C ATOM 448 NE ARG A 69 7.562 -11.685 -45.642 1.00 1.00 N ATOM 449 CZ ARG A 69 8.125 -12.142 -44.529 1.00 1.00 C ATOM 450 NH1 ARG A 69 7.843 -11.582 -43.361 1.00 1.00 N ATOM 451 NH2 ARG A 69 8.972 -13.163 -44.583 1.00 1.00 N ATOM 0 H ARG A 69 3.057 -11.339 -47.873 1.00 1.00 H new ATOM 0 HA ARG A 69 5.237 -10.430 -49.512 1.00 1.00 H new ATOM 0 HB2 ARG A 69 4.840 -12.029 -47.007 1.00 1.00 H new ATOM 0 HB3 ARG A 69 6.342 -12.268 -47.878 1.00 1.00 H new ATOM 0 HG2 ARG A 69 6.906 -9.911 -47.696 1.00 1.00 H new ATOM 0 HG3 ARG A 69 5.327 -9.531 -47.036 1.00 1.00 H new ATOM 0 HD2 ARG A 69 7.109 -9.673 -45.289 1.00 1.00 H new ATOM 0 HD3 ARG A 69 5.783 -10.784 -45.009 1.00 1.00 H new ATOM 0 HE ARG A 69 7.800 -12.139 -46.524 1.00 1.00 H new ATOM 0 HH11 ARG A 69 7.192 -10.798 -43.315 1.00 1.00 H new ATOM 0 HH12 ARG A 69 8.277 -11.935 -42.508 1.00 1.00 H new ATOM 0 HH21 ARG A 69 9.191 -13.597 -45.480 1.00 1.00 H new ATOM 0 HH22 ARG A 69 9.404 -13.513 -43.728 1.00 1.00 H new ATOM 465 N ARG A 70 3.879 -13.188 -50.251 1.00 1.00 N ATOM 466 CA ARG A 70 3.912 -14.355 -51.124 1.00 1.00 C ATOM 467 C ARG A 70 3.844 -13.940 -52.591 1.00 1.00 C ATOM 468 O ARG A 70 4.536 -14.504 -53.438 1.00 1.00 O ATOM 469 CB ARG A 70 2.752 -15.297 -50.795 1.00 1.00 C ATOM 470 CG ARG A 70 2.615 -15.600 -49.312 1.00 1.00 C ATOM 471 CD ARG A 70 1.556 -16.660 -49.055 1.00 1.00 C ATOM 472 NE ARG A 70 1.919 -17.540 -47.948 1.00 1.00 N ATOM 473 CZ ARG A 70 2.766 -18.557 -48.064 1.00 1.00 C ATOM 474 NH1 ARG A 70 3.334 -18.820 -49.233 1.00 1.00 N ATOM 475 NH2 ARG A 70 3.046 -19.313 -47.010 1.00 1.00 N ATOM 0 H ARG A 70 2.952 -12.952 -49.897 1.00 1.00 H new ATOM 0 HA ARG A 70 4.854 -14.877 -50.956 1.00 1.00 H new ATOM 0 HB2 ARG A 70 1.823 -14.855 -51.154 1.00 1.00 H new ATOM 0 HB3 ARG A 70 2.890 -16.233 -51.337 1.00 1.00 H new ATOM 0 HG2 ARG A 70 3.573 -15.939 -48.919 1.00 1.00 H new ATOM 0 HG3 ARG A 70 2.355 -14.687 -48.776 1.00 1.00 H new ATOM 0 HD2 ARG A 70 0.604 -16.176 -48.836 1.00 1.00 H new ATOM 0 HD3 ARG A 70 1.411 -17.254 -49.957 1.00 1.00 H new ATOM 0 HE ARG A 70 1.499 -17.364 -47.035 1.00 1.00 H new ATOM 0 HH11 ARG A 70 3.121 -18.241 -50.045 1.00 1.00 H new ATOM 0 HH12 ARG A 70 3.984 -19.601 -49.320 1.00 1.00 H new ATOM 0 HH21 ARG A 70 2.611 -19.114 -46.109 1.00 1.00 H new ATOM 0 HH22 ARG A 70 3.696 -20.093 -47.101 1.00 1.00 H new