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= -0.257 USER MOD Single : A 50 MET CE :methyl -129:sc= -0.234 (180deg=-1.12) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -6.554 5.079 -19.319 1.00 1.00 N ATOM 97 CA ILE A 46 -6.482 5.834 -20.564 1.00 1.00 C ATOM 98 C ILE A 46 -5.550 5.158 -21.564 1.00 1.00 C ATOM 99 O ILE A 46 -5.597 5.439 -22.761 1.00 1.00 O ATOM 100 CB ILE A 46 -5.998 7.276 -20.321 1.00 1.00 C ATOM 101 CG1 ILE A 46 -6.945 8.001 -19.364 1.00 1.00 C ATOM 102 CG2 ILE A 46 -5.891 8.028 -21.640 1.00 1.00 C ATOM 103 CD1 ILE A 46 -6.351 9.254 -18.760 1.00 1.00 C ATOM 0 HA ILE A 46 -7.491 5.863 -20.974 1.00 1.00 H new ATOM 0 HB ILE A 46 -5.009 7.239 -19.864 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -7.858 8.263 -19.898 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -7.229 7.320 -18.562 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -5.548 9.045 -21.452 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -5.180 7.520 -22.292 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -6.868 8.058 -22.122 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -7.078 9.716 -18.092 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -5.454 8.997 -18.197 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -6.093 9.954 -19.555 1.00 1.00 H new ATOM 115 N ALA A 47 -4.704 4.263 -21.064 1.00 1.00 N ATOM 116 CA ALA A 47 -3.764 3.543 -21.914 1.00 1.00 C ATOM 117 C ALA A 47 -4.369 2.237 -22.417 1.00 1.00 C ATOM 118 O ALA A 47 -3.777 1.545 -23.247 1.00 1.00 O ATOM 119 CB ALA A 47 -2.471 3.271 -21.158 1.00 1.00 C ATOM 0 H ALA A 47 -4.651 4.019 -20.075 1.00 1.00 H new ATOM 0 HA ALA A 47 -3.542 4.168 -22.779 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -1.778 2.733 -21.804 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -2.022 4.216 -20.852 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -2.686 2.669 -20.275 1.00 1.00 H new ATOM 125 N THR A 48 -5.552 1.903 -21.911 1.00 1.00 N ATOM 126 CA THR A 48 -6.236 0.680 -22.309 1.00 1.00 C ATOM 127 C THR A 48 -6.565 0.693 -23.798 1.00 1.00 C ATOM 128 O THR A 48 -6.174 -0.208 -24.538 1.00 1.00 O ATOM 129 CB THR A 48 -7.538 0.479 -21.510 1.00 1.00 C ATOM 130 OG1 THR A 48 -8.452 1.546 -21.785 1.00 1.00 O ATOM 131 CG2 THR A 48 -7.252 0.421 -20.017 1.00 1.00 C ATOM 0 H THR A 48 -6.056 2.463 -21.224 1.00 1.00 H new ATOM 0 HA THR A 48 -5.556 -0.145 -22.097 1.00 1.00 H new ATOM 0 HB THR A 48 -7.984 -0.467 -21.816 1.00 1.00 H new ATOM 0 HG1 THR A 48 -9.277 1.409 -21.275 1.00 1.00 H new ATOM 0 HG21 THR A 48 -8.186 0.279 -19.473 1.00 1.00 H new ATOM 0 HG22 THR A 48 -6.579 -0.411 -19.807 1.00 1.00 H new ATOM 0 HG23 THR A 48 -6.786 1.354 -19.699 1.00 1.00 H new ATOM 139 N GLY A 49 -7.285 1.723 -24.231 1.00 1.00 N ATOM 140 CA GLY A 49 -7.654 1.834 -25.630 1.00 1.00 C ATOM 141 C GLY A 49 -6.472 1.642 -26.559 1.00 1.00 C ATOM 142 O GLY A 49 -6.579 0.962 -27.579 1.00 1.00 O ATOM 0 H GLY A 49 -7.619 2.483 -23.638 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -8.418 1.092 -25.861 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -8.097 2.814 -25.809 1.00 1.00 H new ATOM 146 N MET A 50 -5.341 2.244 -26.206 1.00 1.00 N ATOM 147 CA MET A 50 -4.133 2.136 -27.016 1.00 1.00 C ATOM 148 C MET A 50 -3.675 0.685 -27.118 1.00 1.00 C ATOM 149 O MET A 50 -3.352 0.200 -28.203 1.00 1.00 O ATOM 150 CB MET A 50 -3.015 2.995 -26.421 1.00 1.00 C ATOM 151 CG MET A 50 -3.080 4.454 -26.844 1.00 1.00 C ATOM 152 SD MET A 50 -2.498 4.715 -28.531 1.00 1.00 S ATOM 153 CE MET A 50 -4.054 4.887 -29.402 1.00 1.00 C ATOM 0 H MET A 50 -5.236 2.811 -25.365 1.00 1.00 H new ATOM 0 HA MET A 50 -4.364 2.497 -28.018 1.00 1.00 H new ATOM 0 HB2 MET A 50 -3.063 2.938 -25.334 1.00 1.00 H new ATOM 0 HB3 MET A 50 -2.052 2.581 -26.719 1.00 1.00 H new ATOM 0 HG2 MET A 50 -4.108 4.807 -26.760 1.00 1.00 H new ATOM 0 HG3 MET A 50 -2.480 5.054 -26.160 1.00 1.00 H new ATOM 0 HE1 MET A 50 -4.066 4.217 -30.262 1.00 1.00 H new ATOM 0 HE2 MET A 50 -4.876 4.633 -28.733 1.00 1.00 H new ATOM 0 HE3 MET A 50 -4.169 5.916 -29.742 1.00 1.00 H new ATOM 163 N VAL A 51 -3.649 -0.005 -25.982 1.00 1.00 N ATOM 164 CA VAL A 51 -3.230 -1.401 -25.944 1.00 1.00 C ATOM 165 C VAL A 51 -4.080 -2.254 -26.879 1.00 1.00 C ATOM 166 O VAL A 51 -3.561 -2.907 -27.784 1.00 1.00 O ATOM 167 CB VAL A 51 -3.322 -1.976 -24.518 1.00 1.00 C ATOM 168 CG1 VAL A 51 -2.742 -3.381 -24.470 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.611 -1.063 -23.530 1.00 1.00 C ATOM 0 H VAL A 51 -3.913 0.380 -25.075 1.00 1.00 H new ATOM 0 HA VAL A 51 -2.191 -1.429 -26.273 1.00 1.00 H new ATOM 0 HB VAL A 51 -4.373 -2.033 -24.235 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -2.816 -3.771 -23.455 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -3.299 -4.028 -25.148 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -1.695 -3.353 -24.773 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.685 -1.484 -22.527 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.561 -0.973 -23.809 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -3.076 -0.078 -23.545 1.00 1.00 H new ATOM 179 N GLY A 52 -5.390 -2.244 -26.655 1.00 1.00 N ATOM 180 CA GLY A 52 -6.291 -3.022 -27.485 1.00 1.00 C ATOM 181 C GLY A 52 -6.056 -2.796 -28.965 1.00 1.00 C ATOM 182 O GLY A 52 -6.053 -3.742 -29.752 1.00 1.00 O ATOM 0 H GLY A 52 -5.844 -1.711 -25.913 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -6.166 -4.081 -27.258 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -7.321 -2.763 -27.240 1.00 1.00 H new ATOM 186 N ALA A 53 -5.860 -1.538 -29.346 1.00 1.00 N ATOM 187 CA ALA A 53 -5.624 -1.190 -30.742 1.00 1.00 C ATOM 188 C ALA A 53 -4.232 -1.624 -31.188 1.00 1.00 C ATOM 189 O ALA A 53 -4.030 -2.012 -32.339 1.00 1.00 O ATOM 190 CB ALA A 53 -5.805 0.306 -30.951 1.00 1.00 C ATOM 0 H ALA A 53 -5.860 -0.743 -28.707 1.00 1.00 H new ATOM 0 HA ALA A 53 -6.354 -1.722 -31.352 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -5.626 0.551 -31.998 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -6.822 0.591 -30.681 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -5.097 0.849 -30.325 1.00 1.00 H new ATOM 196 N LEU A 54 -3.274 -1.555 -30.270 1.00 1.00 N ATOM 197 CA LEU A 54 -1.899 -1.940 -30.569 1.00 1.00 C ATOM 198 C LEU A 54 -1.827 -3.394 -31.024 1.00 1.00 C ATOM 199 O LEU A 54 -1.204 -3.707 -32.040 1.00 1.00 O ATOM 200 CB LEU A 54 -1.012 -1.734 -29.340 1.00 1.00 C ATOM 201 CG LEU A 54 -0.352 -0.361 -29.211 1.00 1.00 C ATOM 202 CD1 LEU A 54 0.205 -0.166 -27.809 1.00 1.00 C ATOM 203 CD2 LEU A 54 0.746 -0.197 -30.251 1.00 1.00 C ATOM 0 H LEU A 54 -3.424 -1.236 -29.313 1.00 1.00 H new ATOM 0 HA LEU A 54 -1.539 -1.307 -31.380 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -1.614 -1.911 -28.449 1.00 1.00 H new ATOM 0 HB3 LEU A 54 -0.229 -2.492 -29.351 1.00 1.00 H new ATOM 0 HG LEU A 54 -1.109 0.403 -29.388 1.00 1.00 H new ATOM 0 HD11 LEU A 54 0.671 0.817 -27.736 1.00 1.00 H new ATOM 0 HD12 LEU A 54 -0.604 -0.239 -27.083 1.00 1.00 H new ATOM 0 HD13 LEU A 54 0.948 -0.936 -27.602 1.00 1.00 H new ATOM 0 HD21 LEU A 54 1.204 0.786 -30.144 1.00 1.00 H new ATOM 0 HD22 LEU A 54 1.503 -0.968 -30.106 1.00 1.00 H new ATOM 0 HD23 LEU A 54 0.319 -0.291 -31.249 1.00 1.00 H new ATOM 215 N LEU A 55 -2.469 -4.277 -30.269 1.00 1.00 N ATOM 216 CA LEU A 55 -2.478 -5.699 -30.594 1.00 1.00 C ATOM 217 C LEU A 55 -3.278 -5.962 -31.867 1.00 1.00 C ATOM 218 O LEU A 55 -2.815 -6.659 -32.770 1.00 1.00 O ATOM 219 CB LEU A 55 -3.067 -6.504 -29.434 1.00 1.00 C ATOM 220 CG LEU A 55 -2.686 -6.034 -28.030 1.00 1.00 C ATOM 221 CD1 LEU A 55 -3.073 -7.078 -26.994 1.00 1.00 C ATOM 222 CD2 LEU A 55 -1.196 -5.732 -27.954 1.00 1.00 C ATOM 0 H LEU A 55 -2.991 -4.034 -29.427 1.00 1.00 H new ATOM 0 HA LEU A 55 -1.448 -6.014 -30.762 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -4.153 -6.485 -29.520 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -2.757 -7.543 -29.544 1.00 1.00 H new ATOM 0 HG LEU A 55 -3.234 -5.117 -27.814 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -2.794 -6.726 -26.001 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -4.149 -7.245 -27.031 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -2.553 -8.012 -27.207 1.00 1.00 H new ATOM 0 HD21 LEU A 55 -0.943 -5.399 -26.947 1.00 1.00 H new ATOM 0 HD22 LEU A 55 -0.630 -6.633 -28.191 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -0.947 -4.948 -28.669 1.00 1.00 H new ATOM 234 N LEU A 56 -4.478 -5.397 -31.932 1.00 1.00 N ATOM 235 CA LEU A 56 -5.341 -5.567 -33.096 1.00 1.00 C ATOM 236 C LEU A 56 -4.589 -5.246 -34.383 1.00 1.00 C ATOM 237 O LEU A 56 -4.466 -6.091 -35.271 1.00 1.00 O ATOM 238 CB LEU A 56 -6.575 -4.670 -32.976 1.00 1.00 C ATOM 239 CG LEU A 56 -7.852 -5.195 -33.633 1.00 1.00 C ATOM 240 CD1 LEU A 56 -8.380 -6.407 -32.882 1.00 1.00 C ATOM 241 CD2 LEU A 56 -8.908 -4.101 -33.694 1.00 1.00 C ATOM 0 H LEU A 56 -4.876 -4.817 -31.193 1.00 1.00 H new ATOM 0 HA LEU A 56 -5.659 -6.609 -33.133 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -6.777 -4.503 -31.918 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -6.338 -3.700 -33.412 1.00 1.00 H new ATOM 0 HG LEU A 56 -7.614 -5.501 -34.652 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -9.289 -6.766 -33.364 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -7.628 -7.196 -32.891 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -8.602 -6.128 -31.852 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -9.810 -4.492 -34.165 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -9.142 -3.765 -32.684 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -8.529 -3.262 -34.277 1.00 1.00 H new ATOM 253 N LEU A 57 -4.085 -4.020 -34.478 1.00 1.00 N ATOM 254 CA LEU A 57 -3.342 -3.588 -35.657 1.00 1.00 C ATOM 255 C LEU A 57 -2.178 -4.531 -35.942 1.00 1.00 C ATOM 256 O LEU A 57 -1.943 -4.915 -37.089 1.00 1.00 O ATOM 257 CB LEU A 57 -2.823 -2.162 -35.461 1.00 1.00 C ATOM 258 CG LEU A 57 -3.886 -1.069 -35.353 1.00 1.00 C ATOM 259 CD1 LEU A 57 -3.235 0.302 -35.255 1.00 1.00 C ATOM 260 CD2 LEU A 57 -4.834 -1.128 -36.543 1.00 1.00 C ATOM 0 H LEU A 57 -4.177 -3.308 -33.753 1.00 1.00 H new ATOM 0 HA LEU A 57 -4.019 -3.608 -36.511 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -2.215 -2.139 -34.557 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -2.164 -1.919 -36.295 1.00 1.00 H new ATOM 0 HG LEU A 57 -4.464 -1.239 -34.444 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -4.008 1.067 -35.179 1.00 1.00 H new ATOM 0 HD12 LEU A 57 -2.598 0.340 -34.371 1.00 1.00 H new ATOM 0 HD13 LEU A 57 -2.632 0.483 -36.145 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -5.584 -0.343 -36.450 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -4.270 -0.984 -37.465 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -5.327 -2.100 -36.568 1.00 1.00 H new ATOM 272 N LEU A 58 -1.453 -4.902 -34.893 1.00 1.00 N ATOM 273 CA LEU A 58 -0.313 -5.802 -35.030 1.00 1.00 C ATOM 274 C LEU A 58 -0.720 -7.093 -35.733 1.00 1.00 C ATOM 275 O LEU A 58 -0.083 -7.513 -36.699 1.00 1.00 O ATOM 276 CB LEU A 58 0.279 -6.121 -33.656 1.00 1.00 C ATOM 277 CG LEU A 58 1.379 -5.180 -33.164 1.00 1.00 C ATOM 278 CD1 LEU A 58 1.633 -5.386 -31.679 1.00 1.00 C ATOM 279 CD2 LEU A 58 2.659 -5.394 -33.960 1.00 1.00 C ATOM 0 H LEU A 58 -1.634 -4.594 -33.938 1.00 1.00 H new ATOM 0 HA LEU A 58 0.442 -5.302 -35.637 1.00 1.00 H new ATOM 0 HB2 LEU A 58 -0.529 -6.117 -32.925 1.00 1.00 H new ATOM 0 HB3 LEU A 58 0.680 -7.134 -33.682 1.00 1.00 H new ATOM 0 HG LEU A 58 1.047 -4.153 -33.316 1.00 1.00 H new ATOM 0 HD11 LEU A 58 2.419 -4.708 -31.347 1.00 1.00 H new ATOM 0 HD12 LEU A 58 0.719 -5.182 -31.122 1.00 1.00 H new ATOM 0 HD13 LEU A 58 1.944 -6.416 -31.502 1.00 1.00 H new ATOM 0 HD21 LEU A 58 3.431 -4.716 -33.596 1.00 1.00 H new ATOM 0 HD22 LEU A 58 2.994 -6.424 -33.840 1.00 1.00 H new ATOM 0 HD23 LEU A 58 2.469 -5.195 -35.015 1.00 1.00 H new ATOM 291 N VAL A 59 -1.786 -7.716 -35.244 1.00 1.00 N ATOM 292 CA VAL A 59 -2.282 -8.957 -35.828 1.00 1.00 C ATOM 293 C VAL A 59 -2.813 -8.726 -37.239 1.00 1.00 C ATOM 294 O VAL A 59 -2.488 -9.468 -38.165 1.00 1.00 O ATOM 295 CB VAL A 59 -3.399 -9.576 -34.967 1.00 1.00 C ATOM 296 CG1 VAL A 59 -3.762 -10.962 -35.479 1.00 1.00 C ATOM 297 CG2 VAL A 59 -2.975 -9.632 -33.507 1.00 1.00 C ATOM 0 H VAL A 59 -2.324 -7.382 -34.444 1.00 1.00 H new ATOM 0 HA VAL A 59 -1.439 -9.647 -35.867 1.00 1.00 H new ATOM 0 HB VAL A 59 -4.284 -8.945 -35.041 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -4.553 -11.384 -34.858 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -4.109 -10.890 -36.510 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -2.884 -11.607 -35.436 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -3.776 -10.072 -32.912 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -2.076 -10.241 -33.412 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -2.769 -8.623 -33.149 1.00 1.00 H new ATOM 307 N VAL A 60 -3.632 -7.690 -37.395 1.00 1.00 N ATOM 308 CA VAL A 60 -4.207 -7.359 -38.693 1.00 1.00 C ATOM 309 C VAL A 60 -3.120 -7.194 -39.750 1.00 1.00 C ATOM 310 O VAL A 60 -3.127 -7.878 -40.773 1.00 1.00 O ATOM 311 CB VAL A 60 -5.041 -6.066 -38.624 1.00 1.00 C ATOM 312 CG1 VAL A 60 -5.594 -5.714 -39.997 1.00 1.00 C ATOM 313 CG2 VAL A 60 -6.165 -6.211 -37.609 1.00 1.00 C ATOM 0 H VAL A 60 -3.912 -7.066 -36.638 1.00 1.00 H new ATOM 0 HA VAL A 60 -4.858 -8.188 -38.972 1.00 1.00 H new ATOM 0 HB VAL A 60 -4.392 -5.252 -38.300 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -6.181 -4.798 -39.929 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -4.769 -5.566 -40.694 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -6.229 -6.526 -40.353 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -6.744 -5.288 -37.573 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -6.815 -7.036 -37.901 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -5.743 -6.413 -36.625 1.00 1.00 H new ATOM 323 N ALA A 61 -2.187 -6.283 -39.494 1.00 1.00 N ATOM 324 CA ALA A 61 -1.092 -6.030 -40.422 1.00 1.00 C ATOM 325 C ALA A 61 -0.231 -7.274 -40.608 1.00 1.00 C ATOM 326 O ALA A 61 0.302 -7.517 -41.691 1.00 1.00 O ATOM 327 CB ALA A 61 -0.243 -4.866 -39.931 1.00 1.00 C ATOM 0 H ALA A 61 -2.168 -5.708 -38.652 1.00 1.00 H new ATOM 0 HA ALA A 61 -1.521 -5.770 -41.390 1.00 1.00 H new ATOM 0 HB1 ALA A 61 0.571 -4.688 -40.633 1.00 1.00 H new ATOM 0 HB2 ALA A 61 -0.861 -3.971 -39.857 1.00 1.00 H new ATOM 0 HB3 ALA A 61 0.169 -5.105 -38.951 1.00 1.00 H new ATOM 333 N LEU A 62 -0.098 -8.060 -39.545 1.00 1.00 N ATOM 334 CA LEU A 62 0.701 -9.280 -39.590 1.00 1.00 C ATOM 335 C LEU A 62 0.092 -10.294 -40.553 1.00 1.00 C ATOM 336 O LEU A 62 0.725 -10.697 -41.528 1.00 1.00 O ATOM 337 CB LEU A 62 0.814 -9.891 -38.192 1.00 1.00 C ATOM 338 CG LEU A 62 1.999 -9.421 -37.348 1.00 1.00 C ATOM 339 CD1 LEU A 62 1.791 -9.787 -35.886 1.00 1.00 C ATOM 340 CD2 LEU A 62 3.296 -10.021 -37.870 1.00 1.00 C ATOM 0 H LEU A 62 -0.533 -7.874 -38.641 1.00 1.00 H new ATOM 0 HA LEU A 62 1.697 -9.020 -39.948 1.00 1.00 H new ATOM 0 HB2 LEU A 62 -0.104 -9.673 -37.647 1.00 1.00 H new ATOM 0 HB3 LEU A 62 0.874 -10.975 -38.295 1.00 1.00 H new ATOM 0 HG LEU A 62 2.067 -8.336 -37.424 1.00 1.00 H new ATOM 0 HD11 LEU A 62 2.644 -9.445 -35.300 1.00 1.00 H new ATOM 0 HD12 LEU A 62 0.883 -9.310 -35.517 1.00 1.00 H new ATOM 0 HD13 LEU A 62 1.697 -10.869 -35.792 1.00 1.00 H new ATOM 0 HD21 LEU A 62 4.129 -9.676 -37.258 1.00 1.00 H new ATOM 0 HD22 LEU A 62 3.238 -11.108 -37.824 1.00 1.00 H new ATOM 0 HD23 LEU A 62 3.451 -9.709 -38.903 1.00 1.00 H new ATOM 352 N GLY A 63 -1.143 -10.700 -40.274 1.00 1.00 N ATOM 353 CA GLY A 63 -1.818 -11.660 -41.127 1.00 1.00 C ATOM 354 C GLY A 63 -1.816 -11.244 -42.585 1.00 1.00 C ATOM 355 O GLY A 63 -1.493 -12.042 -43.465 1.00 1.00 O ATOM 0 H GLY A 63 -1.688 -10.381 -39.473 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -1.334 -12.632 -41.029 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -2.847 -11.781 -40.789 1.00 1.00 H new ATOM 359 N ILE A 64 -2.178 -9.991 -42.841 1.00 1.00 N ATOM 360 CA ILE A 64 -2.218 -9.472 -44.202 1.00 1.00 C ATOM 361 C ILE A 64 -0.818 -9.397 -44.803 1.00 1.00 C ATOM 362 O ILE A 64 -0.612 -9.737 -45.967 1.00 1.00 O ATOM 363 CB ILE A 64 -2.861 -8.073 -44.252 1.00 1.00 C ATOM 364 CG1 ILE A 64 -4.282 -8.121 -43.687 1.00 1.00 C ATOM 365 CG2 ILE A 64 -2.870 -7.545 -45.679 1.00 1.00 C ATOM 366 CD1 ILE A 64 -4.907 -6.755 -43.509 1.00 1.00 C ATOM 0 H ILE A 64 -2.447 -9.317 -42.124 1.00 1.00 H new ATOM 0 HA ILE A 64 -2.825 -10.164 -44.786 1.00 1.00 H new ATOM 0 HB ILE A 64 -2.269 -7.395 -43.638 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -4.909 -8.715 -44.352 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -4.265 -8.632 -42.724 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -3.327 -6.556 -45.698 1.00 1.00 H new ATOM 0 HG22 ILE A 64 -1.847 -7.479 -46.049 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -3.442 -8.222 -46.314 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -5.913 -6.865 -43.105 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -4.302 -6.165 -42.820 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -4.956 -6.249 -44.473 1.00 1.00 H new ATOM 378 N GLY A 65 0.142 -8.951 -43.999 1.00 1.00 N ATOM 379 CA GLY A 65 1.511 -8.841 -44.469 1.00 1.00 C ATOM 380 C GLY A 65 2.101 -10.182 -44.856 1.00 1.00 C ATOM 381 O GLY A 65 2.669 -10.330 -45.939 1.00 1.00 O ATOM 0 H GLY A 65 -0.003 -8.664 -43.031 1.00 1.00 H new ATOM 0 HA2 GLY A 65 1.544 -8.171 -45.329 1.00 1.00 H new ATOM 0 HA3 GLY A 65 2.124 -8.389 -43.689 1.00 1.00 H new ATOM 385 N LEU A 66 1.968 -11.163 -43.970 1.00 1.00 N ATOM 386 CA LEU A 66 2.494 -12.500 -44.224 1.00 1.00 C ATOM 387 C LEU A 66 1.788 -13.146 -45.412 1.00 1.00 C ATOM 388 O LEU A 66 2.380 -13.941 -46.142 1.00 1.00 O ATOM 389 CB LEU A 66 2.333 -13.377 -42.982 1.00 1.00 C ATOM 390 CG LEU A 66 3.150 -12.964 -41.757 1.00 1.00 C ATOM 391 CD1 LEU A 66 2.454 -13.402 -40.478 1.00 1.00 C ATOM 392 CD2 LEU A 66 4.553 -13.548 -41.831 1.00 1.00 C ATOM 0 H LEU A 66 1.501 -11.058 -43.070 1.00 1.00 H new ATOM 0 HA LEU A 66 3.554 -12.408 -44.461 1.00 1.00 H new ATOM 0 HB2 LEU A 66 1.279 -13.388 -42.704 1.00 1.00 H new ATOM 0 HB3 LEU A 66 2.604 -14.399 -43.246 1.00 1.00 H new ATOM 0 HG LEU A 66 3.231 -11.877 -41.747 1.00 1.00 H new ATOM 0 HD11 LEU A 66 3.050 -13.099 -39.617 1.00 1.00 H new ATOM 0 HD12 LEU A 66 1.471 -12.935 -40.421 1.00 1.00 H new ATOM 0 HD13 LEU A 66 2.341 -14.486 -40.478 1.00 1.00 H new ATOM 0 HD21 LEU A 66 5.120 -13.244 -40.951 1.00 1.00 H new ATOM 0 HD22 LEU A 66 4.493 -14.636 -41.866 1.00 1.00 H new ATOM 0 HD23 LEU A 66 5.052 -13.183 -42.729 1.00 1.00 H new ATOM 404 N PHE A 67 0.520 -12.797 -45.601 1.00 1.00 N ATOM 405 CA PHE A 67 -0.267 -13.342 -46.701 1.00 1.00 C ATOM 406 C PHE A 67 0.140 -12.708 -48.028 1.00 1.00 C ATOM 407 O PHE A 67 0.335 -13.402 -49.026 1.00 1.00 O ATOM 408 CB PHE A 67 -1.759 -13.114 -46.451 1.00 1.00 C ATOM 409 CG PHE A 67 -2.644 -14.094 -47.167 1.00 1.00 C ATOM 410 CD1 PHE A 67 -2.645 -15.434 -46.814 1.00 1.00 C ATOM 411 CD2 PHE A 67 -3.475 -13.676 -48.194 1.00 1.00 C ATOM 412 CE1 PHE A 67 -3.457 -16.338 -47.472 1.00 1.00 C ATOM 413 CE2 PHE A 67 -4.290 -14.575 -48.855 1.00 1.00 C ATOM 414 CZ PHE A 67 -4.282 -15.908 -48.493 1.00 1.00 C ATOM 0 H PHE A 67 0.015 -12.139 -45.007 1.00 1.00 H new ATOM 0 HA PHE A 67 -0.074 -14.413 -46.756 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -1.953 -13.176 -45.380 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -2.021 -12.104 -46.764 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -2.004 -15.776 -46.015 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -3.486 -12.635 -48.481 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -3.447 -17.380 -47.188 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -4.933 -14.236 -49.654 1.00 1.00 H new ATOM 0 HZ PHE A 67 -4.919 -16.612 -49.007 1.00 1.00 H new ATOM 424 N MET A 68 0.266 -11.385 -48.030 1.00 1.00 N ATOM 425 CA MET A 68 0.652 -10.657 -49.234 1.00 1.00 C ATOM 426 C MET A 68 2.124 -10.888 -49.560 1.00 1.00 C ATOM 427 O MET A 68 2.575 -10.605 -50.670 1.00 1.00 O ATOM 428 CB MET A 68 0.386 -9.160 -49.057 1.00 1.00 C ATOM 429 CG MET A 68 -1.050 -8.839 -48.678 1.00 1.00 C ATOM 430 SD MET A 68 -2.115 -8.614 -50.116 1.00 1.00 S ATOM 431 CE MET A 68 -3.648 -9.320 -49.516 1.00 1.00 C ATOM 0 H MET A 68 0.107 -10.796 -47.213 1.00 1.00 H new ATOM 0 HA MET A 68 0.051 -11.031 -50.063 1.00 1.00 H new ATOM 0 HB2 MET A 68 1.052 -8.769 -48.288 1.00 1.00 H new ATOM 0 HB3 MET A 68 0.633 -8.643 -49.985 1.00 1.00 H new ATOM 0 HG2 MET A 68 -1.447 -9.644 -48.059 1.00 1.00 H new ATOM 0 HG3 MET A 68 -1.068 -7.933 -48.072 1.00 1.00 H new ATOM 0 HE1 MET A 68 -4.408 -9.255 -50.295 1.00 1.00 H new ATOM 0 HE2 MET A 68 -3.488 -10.365 -49.251 1.00 1.00 H new ATOM 0 HE3 MET A 68 -3.982 -8.770 -48.636 1.00 1.00 H new ATOM 441 N ARG A 69 2.868 -11.403 -48.587 1.00 1.00 N ATOM 442 CA ARG A 69 4.289 -11.672 -48.772 1.00 1.00 C ATOM 443 C ARG A 69 4.500 -12.900 -49.653 1.00 1.00 C ATOM 444 O ARG A 69 5.625 -13.208 -50.045 1.00 1.00 O ATOM 445 CB ARG A 69 4.971 -11.879 -47.418 1.00 1.00 C ATOM 446 CG ARG A 69 5.515 -10.598 -46.808 1.00 1.00 C ATOM 447 CD ARG A 69 5.972 -10.814 -45.374 1.00 1.00 C ATOM 448 NE ARG A 69 7.272 -11.477 -45.307 1.00 1.00 N ATOM 449 CZ ARG A 69 7.972 -11.610 -44.186 1.00 1.00 C ATOM 450 NH1 ARG A 69 7.500 -11.131 -43.044 1.00 1.00 N ATOM 451 NH2 ARG A 69 9.148 -12.226 -44.206 1.00 1.00 N ATOM 0 H ARG A 69 2.510 -11.642 -47.662 1.00 1.00 H new ATOM 0 HA ARG A 69 4.735 -10.810 -49.268 1.00 1.00 H new ATOM 0 HB2 ARG A 69 4.258 -12.326 -46.726 1.00 1.00 H new ATOM 0 HB3 ARG A 69 5.788 -12.590 -47.537 1.00 1.00 H new ATOM 0 HG2 ARG A 69 6.351 -10.235 -47.406 1.00 1.00 H new ATOM 0 HG3 ARG A 69 4.746 -9.826 -46.833 1.00 1.00 H new ATOM 0 HD2 ARG A 69 6.029 -9.853 -44.863 1.00 1.00 H new ATOM 0 HD3 ARG A 69 5.232 -11.413 -44.844 1.00 1.00 H new ATOM 0 HE ARG A 69 7.664 -11.859 -46.168 1.00 1.00 H new ATOM 0 HH11 ARG A 69 6.596 -10.658 -43.024 1.00 1.00 H new ATOM 0 HH12 ARG A 69 8.040 -11.235 -42.185 1.00 1.00 H new ATOM 0 HH21 ARG A 69 9.514 -12.597 -45.083 1.00 1.00 H new ATOM 0 HH22 ARG A 69 9.685 -12.328 -43.345 1.00 1.00 H new ATOM 465 N ARG A 70 3.410 -13.596 -49.959 1.00 1.00 N ATOM 466 CA ARG A 70 3.476 -14.791 -50.792 1.00 1.00 C ATOM 467 C ARG A 70 3.648 -14.420 -52.262 1.00 1.00 C ATOM 468 O ARG A 70 4.392 -15.072 -52.994 1.00 1.00 O ATOM 469 CB ARG A 70 2.213 -15.634 -50.612 1.00 1.00 C ATOM 470 CG ARG A 70 1.865 -15.907 -49.158 1.00 1.00 C ATOM 471 CD ARG A 70 2.804 -16.933 -48.543 1.00 1.00 C ATOM 472 NE ARG A 70 2.406 -17.296 -47.186 1.00 1.00 N ATOM 473 CZ ARG A 70 2.829 -18.391 -46.564 1.00 1.00 C ATOM 474 NH1 ARG A 70 3.660 -19.225 -47.174 1.00 1.00 N ATOM 475 NH2 ARG A 70 2.422 -18.653 -45.328 1.00 1.00 N ATOM 0 H ARG A 70 2.471 -13.353 -49.643 1.00 1.00 H new ATOM 0 HA ARG A 70 4.342 -15.375 -50.479 1.00 1.00 H new ATOM 0 HB2 ARG A 70 1.375 -15.124 -51.088 1.00 1.00 H new ATOM 0 HB3 ARG A 70 2.344 -16.584 -51.130 1.00 1.00 H new ATOM 0 HG2 ARG A 70 1.917 -14.978 -48.590 1.00 1.00 H new ATOM 0 HG3 ARG A 70 0.838 -16.265 -49.090 1.00 1.00 H new ATOM 0 HD2 ARG A 70 2.822 -17.827 -49.167 1.00 1.00 H new ATOM 0 HD3 ARG A 70 3.818 -16.533 -48.529 1.00 1.00 H new ATOM 0 HE ARG A 70 1.768 -16.675 -46.688 1.00 1.00 H new ATOM 0 HH11 ARG A 70 3.976 -19.027 -48.123 1.00 1.00 H new ATOM 0 HH12 ARG A 70 3.983 -20.065 -46.694 1.00 1.00 H new ATOM 0 HH21 ARG A 70 1.784 -18.013 -44.855 1.00 1.00 H new ATOM 0 HH22 ARG A 70 2.747 -19.494 -44.851 1.00 1.00 H new