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= -0.196 USER MOD Single : A 50 MET CE :methyl -99:sc= -0.717 (180deg=-2.74!) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -4.570 3.462 -15.265 1.00 1.00 N ATOM 97 CA ILE A 46 -3.830 4.347 -16.156 1.00 1.00 C ATOM 98 C ILE A 46 -2.993 3.551 -17.150 1.00 1.00 C ATOM 99 O ILE A 46 -2.483 4.099 -18.127 1.00 1.00 O ATOM 100 CB ILE A 46 -2.908 5.296 -15.368 1.00 1.00 C ATOM 101 CG1 ILE A 46 -3.724 6.136 -14.384 1.00 1.00 C ATOM 102 CG2 ILE A 46 -2.131 6.192 -16.321 1.00 1.00 C ATOM 103 CD1 ILE A 46 -4.818 6.946 -15.044 1.00 1.00 C ATOM 0 HA ILE A 46 -4.568 4.938 -16.698 1.00 1.00 H new ATOM 0 HB ILE A 46 -2.195 4.698 -14.801 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -4.170 5.477 -13.639 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -3.054 6.811 -13.852 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -1.484 6.857 -15.749 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -1.523 5.577 -16.985 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -2.828 6.785 -16.913 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -5.355 7.517 -14.287 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -4.377 7.630 -15.769 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -5.511 6.276 -15.553 1.00 1.00 H new ATOM 115 N ALA A 47 -2.855 2.254 -16.896 1.00 1.00 N ATOM 116 CA ALA A 47 -2.083 1.381 -17.771 1.00 1.00 C ATOM 117 C ALA A 47 -2.998 0.576 -18.688 1.00 1.00 C ATOM 118 O ALA A 47 -2.541 -0.047 -19.647 1.00 1.00 O ATOM 119 CB ALA A 47 -1.206 0.450 -16.948 1.00 1.00 C ATOM 0 H ALA A 47 -3.268 1.784 -16.090 1.00 1.00 H new ATOM 0 HA ALA A 47 -1.444 2.006 -18.395 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -0.635 -0.196 -17.615 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -0.520 1.040 -16.339 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -1.833 -0.162 -16.299 1.00 1.00 H new ATOM 125 N THR A 48 -4.293 0.591 -18.388 1.00 1.00 N ATOM 126 CA THR A 48 -5.271 -0.138 -19.185 1.00 1.00 C ATOM 127 C THR A 48 -5.320 0.391 -20.614 1.00 1.00 C ATOM 128 O THR A 48 -5.137 -0.360 -21.571 1.00 1.00 O ATOM 129 CB THR A 48 -6.679 -0.046 -18.567 1.00 1.00 C ATOM 130 OG1 THR A 48 -7.114 1.318 -18.537 1.00 1.00 O ATOM 131 CG2 THR A 48 -6.690 -0.618 -17.157 1.00 1.00 C ATOM 0 H THR A 48 -4.689 1.101 -17.598 1.00 1.00 H new ATOM 0 HA THR A 48 -4.955 -1.181 -19.197 1.00 1.00 H new ATOM 0 HB THR A 48 -7.361 -0.630 -19.185 1.00 1.00 H new ATOM 0 HG1 THR A 48 -8.011 1.367 -18.144 1.00 1.00 H new ATOM 0 HG21 THR A 48 -7.695 -0.542 -16.741 1.00 1.00 H new ATOM 0 HG22 THR A 48 -6.388 -1.665 -17.187 1.00 1.00 H new ATOM 0 HG23 THR A 48 -5.995 -0.057 -16.532 1.00 1.00 H new ATOM 139 N GLY A 49 -5.569 1.690 -20.751 1.00 1.00 N ATOM 140 CA GLY A 49 -5.636 2.297 -22.068 1.00 1.00 C ATOM 141 C GLY A 49 -4.451 1.928 -22.938 1.00 1.00 C ATOM 142 O GLY A 49 -4.609 1.639 -24.123 1.00 1.00 O ATOM 0 H GLY A 49 -5.725 2.332 -19.974 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -6.556 1.985 -22.562 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -5.682 3.381 -21.963 1.00 1.00 H new ATOM 146 N MET A 50 -3.260 1.939 -22.348 1.00 1.00 N ATOM 147 CA MET A 50 -2.043 1.602 -23.078 1.00 1.00 C ATOM 148 C MET A 50 -2.095 0.165 -23.587 1.00 1.00 C ATOM 149 O MET A 50 -1.780 -0.106 -24.745 1.00 1.00 O ATOM 150 CB MET A 50 -0.817 1.795 -22.184 1.00 1.00 C ATOM 151 CG MET A 50 -0.471 3.254 -21.934 1.00 1.00 C ATOM 152 SD MET A 50 0.341 4.027 -23.346 1.00 1.00 S ATOM 153 CE MET A 50 -1.068 4.710 -24.215 1.00 1.00 C ATOM 0 H MET A 50 -3.112 2.177 -21.367 1.00 1.00 H new ATOM 0 HA MET A 50 -1.967 2.270 -23.936 1.00 1.00 H new ATOM 0 HB2 MET A 50 -0.994 1.303 -21.228 1.00 1.00 H new ATOM 0 HB3 MET A 50 0.039 1.301 -22.643 1.00 1.00 H new ATOM 0 HG2 MET A 50 -1.382 3.804 -21.698 1.00 1.00 H new ATOM 0 HG3 MET A 50 0.179 3.325 -21.062 1.00 1.00 H new ATOM 0 HE1 MET A 50 -1.350 4.044 -25.031 1.00 1.00 H new ATOM 0 HE2 MET A 50 -1.906 4.814 -23.525 1.00 1.00 H new ATOM 0 HE3 MET A 50 -0.807 5.688 -24.619 1.00 1.00 H new ATOM 163 N VAL A 51 -2.495 -0.754 -22.713 1.00 1.00 N ATOM 164 CA VAL A 51 -2.589 -2.163 -23.074 1.00 1.00 C ATOM 165 C VAL A 51 -3.504 -2.362 -24.277 1.00 1.00 C ATOM 166 O VAL A 51 -3.090 -2.902 -25.302 1.00 1.00 O ATOM 167 CB VAL A 51 -3.113 -3.010 -21.899 1.00 1.00 C ATOM 168 CG1 VAL A 51 -3.063 -4.490 -22.243 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.315 -2.720 -20.637 1.00 1.00 C ATOM 0 H VAL A 51 -2.759 -0.547 -21.750 1.00 1.00 H new ATOM 0 HA VAL A 51 -1.582 -2.492 -23.329 1.00 1.00 H new ATOM 0 HB VAL A 51 -4.153 -2.740 -21.714 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -3.437 -5.072 -21.401 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -3.682 -4.681 -23.120 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -2.034 -4.780 -22.456 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.698 -3.327 -19.817 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.266 -2.961 -20.807 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -2.408 -1.664 -20.382 1.00 1.00 H new ATOM 179 N GLY A 52 -4.751 -1.921 -24.145 1.00 1.00 N ATOM 180 CA GLY A 52 -5.706 -2.059 -25.229 1.00 1.00 C ATOM 181 C GLY A 52 -5.160 -1.552 -26.550 1.00 1.00 C ATOM 182 O GLY A 52 -5.336 -2.190 -27.587 1.00 1.00 O ATOM 0 H GLY A 52 -5.117 -1.470 -23.306 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -5.984 -3.108 -25.333 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.615 -1.511 -24.981 1.00 1.00 H new ATOM 186 N ALA A 53 -4.497 -0.401 -26.512 1.00 1.00 N ATOM 187 CA ALA A 53 -3.923 0.190 -27.714 1.00 1.00 C ATOM 188 C ALA A 53 -2.705 -0.598 -28.185 1.00 1.00 C ATOM 189 O ALA A 53 -2.454 -0.713 -29.386 1.00 1.00 O ATOM 190 CB ALA A 53 -3.549 1.643 -27.461 1.00 1.00 C ATOM 0 H ALA A 53 -4.344 0.141 -25.661 1.00 1.00 H new ATOM 0 HA ALA A 53 -4.675 0.152 -28.502 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -3.121 2.072 -28.367 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -4.440 2.204 -27.179 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -2.817 1.695 -26.655 1.00 1.00 H new ATOM 196 N LEU A 54 -1.952 -1.138 -27.234 1.00 1.00 N ATOM 197 CA LEU A 54 -0.759 -1.915 -27.552 1.00 1.00 C ATOM 198 C LEU A 54 -1.107 -3.114 -28.427 1.00 1.00 C ATOM 199 O LEU A 54 -0.467 -3.356 -29.452 1.00 1.00 O ATOM 200 CB LEU A 54 -0.077 -2.388 -26.267 1.00 1.00 C ATOM 201 CG LEU A 54 0.977 -1.447 -25.680 1.00 1.00 C ATOM 202 CD1 LEU A 54 1.444 -1.949 -24.323 1.00 1.00 C ATOM 203 CD2 LEU A 54 2.155 -1.306 -26.633 1.00 1.00 C ATOM 0 H LEU A 54 -2.146 -1.052 -26.236 1.00 1.00 H new ATOM 0 HA LEU A 54 -0.074 -1.272 -28.105 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -0.845 -2.556 -25.512 1.00 1.00 H new ATOM 0 HB3 LEU A 54 0.394 -3.351 -26.463 1.00 1.00 H new ATOM 0 HG LEU A 54 0.525 -0.464 -25.545 1.00 1.00 H new ATOM 0 HD11 LEU A 54 2.193 -1.267 -23.921 1.00 1.00 H new ATOM 0 HD12 LEU A 54 0.595 -1.998 -23.641 1.00 1.00 H new ATOM 0 HD13 LEU A 54 1.879 -2.942 -24.433 1.00 1.00 H new ATOM 0 HD21 LEU A 54 2.895 -0.633 -26.200 1.00 1.00 H new ATOM 0 HD22 LEU A 54 2.607 -2.284 -26.800 1.00 1.00 H new ATOM 0 HD23 LEU A 54 1.808 -0.900 -27.583 1.00 1.00 H new ATOM 215 N LEU A 55 -2.127 -3.861 -28.019 1.00 1.00 N ATOM 216 CA LEU A 55 -2.562 -5.036 -28.767 1.00 1.00 C ATOM 217 C LEU A 55 -3.175 -4.633 -30.105 1.00 1.00 C ATOM 218 O LEU A 55 -2.830 -5.186 -31.150 1.00 1.00 O ATOM 219 CB LEU A 55 -3.577 -5.838 -27.950 1.00 1.00 C ATOM 220 CG LEU A 55 -3.302 -5.935 -26.449 1.00 1.00 C ATOM 221 CD1 LEU A 55 -4.188 -6.995 -25.812 1.00 1.00 C ATOM 222 CD2 LEU A 55 -1.834 -6.242 -26.194 1.00 1.00 C ATOM 0 H LEU A 55 -2.668 -3.674 -27.175 1.00 1.00 H new ATOM 0 HA LEU A 55 -1.688 -5.657 -28.960 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -4.561 -5.391 -28.091 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -3.624 -6.848 -28.357 1.00 1.00 H new ATOM 0 HG LEU A 55 -3.536 -4.973 -25.993 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -3.979 -7.050 -24.744 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -5.235 -6.733 -25.963 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -3.986 -7.962 -26.272 1.00 1.00 H new ATOM 0 HD21 LEU A 55 -1.657 -6.307 -25.120 1.00 1.00 H new ATOM 0 HD22 LEU A 55 -1.574 -7.191 -26.663 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -1.218 -5.448 -26.616 1.00 1.00 H new ATOM 234 N LEU A 56 -4.083 -3.664 -30.066 1.00 1.00 N ATOM 235 CA LEU A 56 -4.743 -3.184 -31.275 1.00 1.00 C ATOM 236 C LEU A 56 -3.720 -2.841 -32.353 1.00 1.00 C ATOM 237 O LEU A 56 -3.742 -3.406 -33.448 1.00 1.00 O ATOM 238 CB LEU A 56 -5.600 -1.957 -30.960 1.00 1.00 C ATOM 239 CG LEU A 56 -6.849 -1.772 -31.823 1.00 1.00 C ATOM 240 CD1 LEU A 56 -8.007 -2.585 -31.267 1.00 1.00 C ATOM 241 CD2 LEU A 56 -7.222 -0.299 -31.910 1.00 1.00 C ATOM 0 H LEU A 56 -4.379 -3.195 -29.210 1.00 1.00 H new ATOM 0 HA LEU A 56 -5.386 -3.981 -31.649 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -5.909 -2.012 -29.916 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -4.978 -1.068 -31.061 1.00 1.00 H new ATOM 0 HG LEU A 56 -6.630 -2.131 -32.828 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -8.887 -2.441 -31.894 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -7.738 -3.641 -31.256 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -8.228 -2.257 -30.251 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -8.113 -0.185 -32.528 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -7.422 0.085 -30.910 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -6.398 0.259 -32.355 1.00 1.00 H new ATOM 253 N LEU A 57 -2.823 -1.914 -32.037 1.00 1.00 N ATOM 254 CA LEU A 57 -1.789 -1.496 -32.977 1.00 1.00 C ATOM 255 C LEU A 57 -0.984 -2.695 -33.468 1.00 1.00 C ATOM 256 O LEU A 57 -0.701 -2.821 -34.660 1.00 1.00 O ATOM 257 CB LEU A 57 -0.857 -0.476 -32.321 1.00 1.00 C ATOM 258 CG LEU A 57 -1.487 0.866 -31.949 1.00 1.00 C ATOM 259 CD1 LEU A 57 -0.437 1.813 -31.390 1.00 1.00 C ATOM 260 CD2 LEU A 57 -2.177 1.485 -33.156 1.00 1.00 C ATOM 0 H LEU A 57 -2.791 -1.437 -31.136 1.00 1.00 H new ATOM 0 HA LEU A 57 -2.278 -1.033 -33.834 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -0.441 -0.922 -31.418 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -0.023 -0.288 -32.997 1.00 1.00 H new ATOM 0 HG LEU A 57 -2.236 0.691 -31.177 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -0.905 2.763 -31.131 1.00 1.00 H new ATOM 0 HD12 LEU A 57 0.011 1.374 -30.498 1.00 1.00 H new ATOM 0 HD13 LEU A 57 0.336 1.982 -32.139 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -2.620 2.440 -32.872 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -1.447 1.645 -33.950 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -2.959 0.814 -33.512 1.00 1.00 H new ATOM 272 N LEU A 58 -0.619 -3.575 -32.542 1.00 1.00 N ATOM 273 CA LEU A 58 0.152 -4.767 -32.881 1.00 1.00 C ATOM 274 C LEU A 58 -0.545 -5.575 -33.970 1.00 1.00 C ATOM 275 O LEU A 58 0.064 -5.935 -34.977 1.00 1.00 O ATOM 276 CB LEU A 58 0.359 -5.635 -31.638 1.00 1.00 C ATOM 277 CG LEU A 58 1.615 -5.343 -30.817 1.00 1.00 C ATOM 278 CD1 LEU A 58 1.522 -5.998 -29.447 1.00 1.00 C ATOM 279 CD2 LEU A 58 2.857 -5.820 -31.554 1.00 1.00 C ATOM 0 H LEU A 58 -0.844 -3.486 -31.551 1.00 1.00 H new ATOM 0 HA LEU A 58 1.123 -4.447 -33.258 1.00 1.00 H new ATOM 0 HB2 LEU A 58 -0.510 -5.519 -30.990 1.00 1.00 H new ATOM 0 HB3 LEU A 58 0.387 -6.679 -31.949 1.00 1.00 H new ATOM 0 HG LEU A 58 1.691 -4.265 -30.677 1.00 1.00 H new ATOM 0 HD11 LEU A 58 2.425 -5.779 -28.877 1.00 1.00 H new ATOM 0 HD12 LEU A 58 0.654 -5.608 -28.915 1.00 1.00 H new ATOM 0 HD13 LEU A 58 1.420 -7.077 -29.566 1.00 1.00 H new ATOM 0 HD21 LEU A 58 3.741 -5.604 -30.955 1.00 1.00 H new ATOM 0 HD22 LEU A 58 2.788 -6.894 -31.725 1.00 1.00 H new ATOM 0 HD23 LEU A 58 2.933 -5.304 -32.511 1.00 1.00 H new ATOM 291 N VAL A 59 -1.827 -5.857 -33.761 1.00 1.00 N ATOM 292 CA VAL A 59 -2.608 -6.622 -34.726 1.00 1.00 C ATOM 293 C VAL A 59 -2.785 -5.848 -36.028 1.00 1.00 C ATOM 294 O VAL A 59 -2.582 -6.387 -37.116 1.00 1.00 O ATOM 295 CB VAL A 59 -3.996 -6.983 -34.164 1.00 1.00 C ATOM 296 CG1 VAL A 59 -4.715 -7.948 -35.095 1.00 1.00 C ATOM 297 CG2 VAL A 59 -3.869 -7.572 -32.767 1.00 1.00 C ATOM 0 H VAL A 59 -2.347 -5.567 -32.932 1.00 1.00 H new ATOM 0 HA VAL A 59 -2.054 -7.540 -34.925 1.00 1.00 H new ATOM 0 HB VAL A 59 -4.589 -6.071 -34.096 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -5.694 -8.192 -34.681 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -4.840 -7.485 -36.074 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -4.127 -8.860 -35.198 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -4.859 -7.821 -32.386 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -3.258 -8.474 -32.807 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -3.399 -6.844 -32.106 1.00 1.00 H new ATOM 307 N VAL A 60 -3.163 -4.579 -35.909 1.00 1.00 N ATOM 308 CA VAL A 60 -3.364 -3.729 -37.076 1.00 1.00 C ATOM 309 C VAL A 60 -2.125 -3.714 -37.964 1.00 1.00 C ATOM 310 O VAL A 60 -2.193 -4.045 -39.147 1.00 1.00 O ATOM 311 CB VAL A 60 -3.705 -2.284 -36.665 1.00 1.00 C ATOM 312 CG1 VAL A 60 -3.862 -1.402 -37.895 1.00 1.00 C ATOM 313 CG2 VAL A 60 -4.966 -2.256 -35.814 1.00 1.00 C ATOM 0 H VAL A 60 -3.336 -4.117 -35.016 1.00 1.00 H new ATOM 0 HA VAL A 60 -4.202 -4.148 -37.633 1.00 1.00 H new ATOM 0 HB VAL A 60 -2.882 -1.890 -36.068 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -4.103 -0.385 -37.585 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -2.931 -1.398 -38.461 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -4.665 -1.790 -38.521 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -5.192 -1.228 -35.533 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -5.799 -2.668 -36.384 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -4.812 -2.853 -34.915 1.00 1.00 H new ATOM 323 N ALA A 61 -0.993 -3.327 -37.385 1.00 1.00 N ATOM 324 CA ALA A 61 0.262 -3.270 -38.124 1.00 1.00 C ATOM 325 C ALA A 61 0.666 -4.651 -38.627 1.00 1.00 C ATOM 326 O ALA A 61 1.261 -4.784 -39.698 1.00 1.00 O ATOM 327 CB ALA A 61 1.362 -2.681 -37.252 1.00 1.00 C ATOM 0 H ALA A 61 -0.919 -3.048 -36.407 1.00 1.00 H new ATOM 0 HA ALA A 61 0.116 -2.625 -38.990 1.00 1.00 H new ATOM 0 HB1 ALA A 61 2.294 -2.644 -37.817 1.00 1.00 H new ATOM 0 HB2 ALA A 61 1.083 -1.673 -36.946 1.00 1.00 H new ATOM 0 HB3 ALA A 61 1.498 -3.304 -36.368 1.00 1.00 H new ATOM 333 N LEU A 62 0.340 -5.678 -37.849 1.00 1.00 N ATOM 334 CA LEU A 62 0.669 -7.051 -38.217 1.00 1.00 C ATOM 335 C LEU A 62 -0.079 -7.471 -39.478 1.00 1.00 C ATOM 336 O LEU A 62 0.532 -7.809 -40.491 1.00 1.00 O ATOM 337 CB LEU A 62 0.329 -8.002 -37.068 1.00 1.00 C ATOM 338 CG LEU A 62 1.446 -8.255 -36.054 1.00 1.00 C ATOM 339 CD1 LEU A 62 0.879 -8.850 -34.774 1.00 1.00 C ATOM 340 CD2 LEU A 62 2.506 -9.172 -36.647 1.00 1.00 C ATOM 0 H LEU A 62 -0.152 -5.586 -36.960 1.00 1.00 H new ATOM 0 HA LEU A 62 1.739 -7.101 -38.418 1.00 1.00 H new ATOM 0 HB2 LEU A 62 -0.534 -7.603 -36.536 1.00 1.00 H new ATOM 0 HB3 LEU A 62 0.027 -8.959 -37.492 1.00 1.00 H new ATOM 0 HG LEU A 62 1.914 -7.301 -35.811 1.00 1.00 H new ATOM 0 HD11 LEU A 62 1.688 -9.023 -34.064 1.00 1.00 H new ATOM 0 HD12 LEU A 62 0.157 -8.158 -34.340 1.00 1.00 H new ATOM 0 HD13 LEU A 62 0.385 -9.795 -35.000 1.00 1.00 H new ATOM 0 HD21 LEU A 62 3.293 -9.341 -35.912 1.00 1.00 H new ATOM 0 HD22 LEU A 62 2.052 -10.125 -36.919 1.00 1.00 H new ATOM 0 HD23 LEU A 62 2.933 -8.707 -37.536 1.00 1.00 H new ATOM 352 N GLY A 63 -1.407 -7.445 -39.409 1.00 1.00 N ATOM 353 CA GLY A 63 -2.216 -7.822 -40.553 1.00 1.00 C ATOM 354 C GLY A 63 -1.830 -7.070 -41.810 1.00 1.00 C ATOM 355 O GLY A 63 -1.661 -7.669 -42.873 1.00 1.00 O ATOM 0 H GLY A 63 -1.936 -7.170 -38.582 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -2.114 -8.893 -40.729 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -3.266 -7.634 -40.329 1.00 1.00 H new ATOM 359 N ILE A 64 -1.692 -5.754 -41.691 1.00 1.00 N ATOM 360 CA ILE A 64 -1.327 -4.918 -42.829 1.00 1.00 C ATOM 361 C ILE A 64 0.092 -5.220 -43.299 1.00 1.00 C ATOM 362 O ILE A 64 0.359 -5.288 -44.498 1.00 1.00 O ATOM 363 CB ILE A 64 -1.435 -3.421 -42.486 1.00 1.00 C ATOM 364 CG1 ILE A 64 -2.859 -3.078 -42.044 1.00 1.00 C ATOM 365 CG2 ILE A 64 -1.026 -2.573 -43.681 1.00 1.00 C ATOM 366 CD1 ILE A 64 -2.998 -1.680 -41.484 1.00 1.00 C ATOM 0 H ILE A 64 -1.827 -5.243 -40.818 1.00 1.00 H new ATOM 0 HA ILE A 64 -2.030 -5.150 -43.629 1.00 1.00 H new ATOM 0 HB ILE A 64 -0.757 -3.202 -41.661 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -3.531 -3.188 -42.895 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -3.179 -3.796 -41.289 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -1.108 -1.517 -43.423 1.00 1.00 H new ATOM 0 HG22 ILE A 64 0.004 -2.801 -43.954 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -1.681 -2.792 -44.524 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -4.034 -1.507 -41.191 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -2.352 -1.571 -40.613 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -2.709 -0.953 -42.243 1.00 1.00 H new ATOM 378 N GLY A 65 1.000 -5.401 -42.344 1.00 1.00 N ATOM 379 CA GLY A 65 2.381 -5.695 -42.680 1.00 1.00 C ATOM 380 C GLY A 65 2.531 -7.011 -43.419 1.00 1.00 C ATOM 381 O GLY A 65 3.200 -7.079 -44.451 1.00 1.00 O ATOM 0 H GLY A 65 0.804 -5.349 -41.344 1.00 1.00 H new ATOM 0 HA2 GLY A 65 2.782 -4.889 -43.295 1.00 1.00 H new ATOM 0 HA3 GLY A 65 2.975 -5.725 -41.767 1.00 1.00 H new ATOM 385 N LEU A 66 1.909 -8.058 -42.889 1.00 1.00 N ATOM 386 CA LEU A 66 1.977 -9.379 -43.505 1.00 1.00 C ATOM 387 C LEU A 66 1.304 -9.377 -44.874 1.00 1.00 C ATOM 388 O LEU A 66 1.705 -10.115 -45.775 1.00 1.00 O ATOM 389 CB LEU A 66 1.315 -10.420 -42.600 1.00 1.00 C ATOM 390 CG LEU A 66 2.154 -10.916 -41.422 1.00 1.00 C ATOM 391 CD1 LEU A 66 1.256 -11.416 -40.300 1.00 1.00 C ATOM 392 CD2 LEU A 66 3.108 -12.013 -41.872 1.00 1.00 C ATOM 0 H LEU A 66 1.352 -8.018 -42.035 1.00 1.00 H new ATOM 0 HA LEU A 66 3.028 -9.637 -43.638 1.00 1.00 H new ATOM 0 HB2 LEU A 66 0.390 -9.996 -42.209 1.00 1.00 H new ATOM 0 HB3 LEU A 66 1.038 -11.280 -43.211 1.00 1.00 H new ATOM 0 HG LEU A 66 2.744 -10.081 -41.043 1.00 1.00 H new ATOM 0 HD11 LEU A 66 1.871 -11.765 -39.470 1.00 1.00 H new ATOM 0 HD12 LEU A 66 0.613 -10.604 -39.959 1.00 1.00 H new ATOM 0 HD13 LEU A 66 0.640 -12.237 -40.666 1.00 1.00 H new ATOM 0 HD21 LEU A 66 3.697 -12.354 -41.021 1.00 1.00 H new ATOM 0 HD22 LEU A 66 2.537 -12.849 -42.276 1.00 1.00 H new ATOM 0 HD23 LEU A 66 3.774 -11.623 -42.641 1.00 1.00 H new ATOM 404 N PHE A 67 0.282 -8.542 -45.024 1.00 1.00 N ATOM 405 CA PHE A 67 -0.445 -8.443 -46.284 1.00 1.00 C ATOM 406 C PHE A 67 0.372 -7.683 -47.325 1.00 1.00 C ATOM 407 O PHE A 67 0.487 -8.112 -48.473 1.00 1.00 O ATOM 408 CB PHE A 67 -1.790 -7.746 -46.067 1.00 1.00 C ATOM 409 CG PHE A 67 -2.832 -8.124 -47.081 1.00 1.00 C ATOM 410 CD1 PHE A 67 -3.359 -9.405 -47.107 1.00 1.00 C ATOM 411 CD2 PHE A 67 -3.283 -7.199 -48.008 1.00 1.00 C ATOM 412 CE1 PHE A 67 -4.317 -9.756 -48.039 1.00 1.00 C ATOM 413 CE2 PHE A 67 -4.242 -7.544 -48.943 1.00 1.00 C ATOM 414 CZ PHE A 67 -4.760 -8.824 -48.958 1.00 1.00 C ATOM 0 H PHE A 67 -0.062 -7.924 -44.289 1.00 1.00 H new ATOM 0 HA PHE A 67 -0.622 -9.453 -46.653 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -2.159 -7.989 -45.071 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -1.640 -6.667 -46.097 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -3.017 -10.138 -46.391 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -2.881 -6.197 -48.001 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -4.719 -10.758 -48.049 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -4.585 -6.813 -49.660 1.00 1.00 H new ATOM 0 HZ PHE A 67 -5.510 -9.096 -49.686 1.00 1.00 H new ATOM 424 N MET A 68 0.937 -6.552 -46.914 1.00 1.00 N ATOM 425 CA MET A 68 1.744 -5.733 -47.811 1.00 1.00 C ATOM 426 C MET A 68 3.094 -6.389 -48.082 1.00 1.00 C ATOM 427 O MET A 68 3.743 -6.102 -49.088 1.00 1.00 O ATOM 428 CB MET A 68 1.952 -4.339 -47.214 1.00 1.00 C ATOM 429 CG MET A 68 0.656 -3.635 -46.848 1.00 1.00 C ATOM 430 SD MET A 68 -0.033 -2.690 -48.221 1.00 1.00 S ATOM 431 CE MET A 68 -1.787 -2.923 -47.946 1.00 1.00 C ATOM 0 H MET A 68 0.851 -6.182 -45.967 1.00 1.00 H new ATOM 0 HA MET A 68 1.210 -5.640 -48.757 1.00 1.00 H new ATOM 0 HB2 MET A 68 2.574 -4.424 -46.323 1.00 1.00 H new ATOM 0 HB3 MET A 68 2.500 -3.725 -47.928 1.00 1.00 H new ATOM 0 HG2 MET A 68 -0.074 -4.374 -46.518 1.00 1.00 H new ATOM 0 HG3 MET A 68 0.835 -2.967 -46.006 1.00 1.00 H new ATOM 0 HE1 MET A 68 -2.349 -2.396 -48.717 1.00 1.00 H new ATOM 0 HE2 MET A 68 -2.024 -3.986 -47.987 1.00 1.00 H new ATOM 0 HE3 MET A 68 -2.057 -2.528 -46.967 1.00 1.00 H new ATOM 441 N ARG A 69 3.509 -7.271 -47.179 1.00 1.00 N ATOM 442 CA ARG A 69 4.782 -7.968 -47.321 1.00 1.00 C ATOM 443 C ARG A 69 4.697 -9.041 -48.403 1.00 1.00 C ATOM 444 O ARG A 69 5.704 -9.643 -48.775 1.00 1.00 O ATOM 445 CB ARG A 69 5.192 -8.602 -45.991 1.00 1.00 C ATOM 446 CG ARG A 69 5.998 -7.673 -45.096 1.00 1.00 C ATOM 447 CD ARG A 69 6.128 -8.231 -43.688 1.00 1.00 C ATOM 448 NE ARG A 69 6.488 -7.197 -42.721 1.00 1.00 N ATOM 449 CZ ARG A 69 6.687 -7.436 -41.430 1.00 1.00 C ATOM 450 NH1 ARG A 69 6.562 -8.666 -40.952 1.00 1.00 N ATOM 451 NH2 ARG A 69 7.013 -6.442 -40.613 1.00 1.00 N ATOM 0 H ARG A 69 2.983 -7.520 -46.342 1.00 1.00 H new ATOM 0 HA ARG A 69 5.536 -7.238 -47.616 1.00 1.00 H new ATOM 0 HB2 ARG A 69 4.296 -8.919 -45.458 1.00 1.00 H new ATOM 0 HB3 ARG A 69 5.778 -9.499 -46.191 1.00 1.00 H new ATOM 0 HG2 ARG A 69 6.990 -7.525 -45.523 1.00 1.00 H new ATOM 0 HG3 ARG A 69 5.518 -6.695 -45.058 1.00 1.00 H new ATOM 0 HD2 ARG A 69 5.186 -8.692 -43.392 1.00 1.00 H new ATOM 0 HD3 ARG A 69 6.884 -9.016 -43.678 1.00 1.00 H new ATOM 0 HE ARG A 69 6.592 -6.239 -43.056 1.00 1.00 H new ATOM 0 HH11 ARG A 69 6.312 -9.433 -41.576 1.00 1.00 H new ATOM 0 HH12 ARG A 69 6.716 -8.846 -39.960 1.00 1.00 H new ATOM 0 HH21 ARG A 69 7.111 -5.494 -40.977 1.00 1.00 H new ATOM 0 HH22 ARG A 69 7.166 -6.626 -39.621 1.00 1.00 H new ATOM 465 N ARG A 70 3.488 -9.275 -48.903 1.00 1.00 N ATOM 466 CA ARG A 70 3.270 -10.278 -49.938 1.00 1.00 C ATOM 467 C ARG A 70 3.773 -9.781 -51.291 1.00 1.00 C ATOM 468 O ARG A 70 4.320 -10.550 -52.082 1.00 1.00 O ATOM 469 CB ARG A 70 1.785 -10.630 -50.033 1.00 1.00 C ATOM 470 CG ARG A 70 1.170 -11.038 -48.704 1.00 1.00 C ATOM 471 CD ARG A 70 -0.285 -11.449 -48.866 1.00 1.00 C ATOM 472 NE ARG A 70 -1.028 -10.514 -49.706 1.00 1.00 N ATOM 473 CZ ARG A 70 -2.169 -10.819 -50.315 1.00 1.00 C ATOM 474 NH1 ARG A 70 -2.695 -12.028 -50.177 1.00 1.00 N ATOM 475 NH2 ARG A 70 -2.786 -9.913 -51.063 1.00 1.00 N ATOM 0 H ARG A 70 2.644 -8.783 -48.608 1.00 1.00 H new ATOM 0 HA ARG A 70 3.831 -11.172 -49.666 1.00 1.00 H new ATOM 0 HB2 ARG A 70 1.241 -9.771 -50.427 1.00 1.00 H new ATOM 0 HB3 ARG A 70 1.658 -11.443 -50.748 1.00 1.00 H new ATOM 0 HG2 ARG A 70 1.738 -11.865 -48.278 1.00 1.00 H new ATOM 0 HG3 ARG A 70 1.239 -10.209 -48.000 1.00 1.00 H new ATOM 0 HD2 ARG A 70 -0.333 -12.446 -49.303 1.00 1.00 H new ATOM 0 HD3 ARG A 70 -0.756 -11.508 -47.885 1.00 1.00 H new ATOM 0 HE ARG A 70 -0.650 -9.575 -49.832 1.00 1.00 H new ATOM 0 HH11 ARG A 70 -2.224 -12.727 -49.602 1.00 1.00 H new ATOM 0 HH12 ARG A 70 -3.571 -12.260 -50.646 1.00 1.00 H new ATOM 0 HH21 ARG A 70 -2.384 -8.982 -51.171 1.00 1.00 H new ATOM 0 HH22 ARG A 70 -3.662 -10.148 -51.530 1.00 1.00 H new