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= -0.259 USER MOD Single : A 50 MET CE :methyl -156:sc= -1.79! (180deg=-2.59!) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -7.593 3.480 -18.360 1.00 1.00 N ATOM 97 CA ILE A 46 -7.824 4.231 -19.588 1.00 1.00 C ATOM 98 C ILE A 46 -6.806 3.858 -20.660 1.00 1.00 C ATOM 99 O ILE A 46 -6.943 4.242 -21.821 1.00 1.00 O ATOM 100 CB ILE A 46 -7.756 5.750 -19.339 1.00 1.00 C ATOM 101 CG1 ILE A 46 -8.735 6.152 -18.234 1.00 1.00 C ATOM 102 CG2 ILE A 46 -8.056 6.510 -20.622 1.00 1.00 C ATOM 103 CD1 ILE A 46 -8.099 6.239 -16.865 1.00 1.00 C ATOM 0 HA ILE A 46 -8.824 3.971 -19.934 1.00 1.00 H new ATOM 0 HB ILE A 46 -6.747 6.006 -19.015 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -9.175 7.118 -18.483 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -9.550 5.429 -18.202 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -8.004 7.582 -20.431 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -7.324 6.242 -21.384 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -9.055 6.252 -20.973 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -8.852 6.529 -16.132 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -7.684 5.268 -16.594 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -7.302 6.983 -16.880 1.00 1.00 H new ATOM 115 N ALA A 47 -5.786 3.104 -20.263 1.00 1.00 N ATOM 116 CA ALA A 47 -4.748 2.673 -21.191 1.00 1.00 C ATOM 117 C ALA A 47 -4.922 1.206 -21.567 1.00 1.00 C ATOM 118 O ALA A 47 -4.232 0.693 -22.448 1.00 1.00 O ATOM 119 CB ALA A 47 -3.370 2.905 -20.587 1.00 1.00 C ATOM 0 H ALA A 47 -5.657 2.779 -19.305 1.00 1.00 H new ATOM 0 HA ALA A 47 -4.839 3.267 -22.100 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -2.605 2.579 -21.291 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -3.239 3.966 -20.375 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -3.278 2.337 -19.662 1.00 1.00 H new ATOM 125 N THR A 48 -5.850 0.533 -20.892 1.00 1.00 N ATOM 126 CA THR A 48 -6.112 -0.877 -21.153 1.00 1.00 C ATOM 127 C THR A 48 -6.632 -1.086 -22.570 1.00 1.00 C ATOM 128 O THR A 48 -6.067 -1.861 -23.341 1.00 1.00 O ATOM 129 CB THR A 48 -7.134 -1.452 -20.153 1.00 1.00 C ATOM 130 OG1 THR A 48 -8.378 -0.753 -20.268 1.00 1.00 O ATOM 131 CG2 THR A 48 -6.615 -1.344 -18.727 1.00 1.00 C ATOM 0 H THR A 48 -6.432 0.942 -20.161 1.00 1.00 H new ATOM 0 HA THR A 48 -5.164 -1.402 -21.036 1.00 1.00 H new ATOM 0 HB THR A 48 -7.287 -2.505 -20.388 1.00 1.00 H new ATOM 0 HG1 THR A 48 -9.023 -1.125 -19.631 1.00 1.00 H new ATOM 0 HG21 THR A 48 -7.353 -1.756 -18.039 1.00 1.00 H new ATOM 0 HG22 THR A 48 -5.683 -1.902 -18.636 1.00 1.00 H new ATOM 0 HG23 THR A 48 -6.437 -0.297 -18.483 1.00 1.00 H new ATOM 139 N GLY A 49 -7.713 -0.390 -22.908 1.00 1.00 N ATOM 140 CA GLY A 49 -8.290 -0.512 -24.234 1.00 1.00 C ATOM 141 C GLY A 49 -7.252 -0.389 -25.332 1.00 1.00 C ATOM 142 O GLY A 49 -7.262 -1.155 -26.294 1.00 1.00 O ATOM 0 H GLY A 49 -8.200 0.256 -22.287 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -8.793 -1.475 -24.321 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -9.050 0.258 -24.369 1.00 1.00 H new ATOM 146 N MET A 50 -6.353 0.580 -25.188 1.00 1.00 N ATOM 147 CA MET A 50 -5.304 0.802 -26.177 1.00 1.00 C ATOM 148 C MET A 50 -4.397 -0.419 -26.290 1.00 1.00 C ATOM 149 O MET A 50 -4.112 -0.893 -27.390 1.00 1.00 O ATOM 150 CB MET A 50 -4.476 2.034 -25.805 1.00 1.00 C ATOM 151 CG MET A 50 -5.317 3.270 -25.530 1.00 1.00 C ATOM 152 SD MET A 50 -6.471 3.637 -26.865 1.00 1.00 S ATOM 153 CE MET A 50 -5.443 3.323 -28.298 1.00 1.00 C ATOM 0 H MET A 50 -6.330 1.223 -24.397 1.00 1.00 H new ATOM 0 HA MET A 50 -5.779 0.970 -27.143 1.00 1.00 H new ATOM 0 HB2 MET A 50 -3.878 1.807 -24.922 1.00 1.00 H new ATOM 0 HB3 MET A 50 -3.779 2.251 -26.614 1.00 1.00 H new ATOM 0 HG2 MET A 50 -5.873 3.127 -24.603 1.00 1.00 H new ATOM 0 HG3 MET A 50 -4.659 4.126 -25.378 1.00 1.00 H new ATOM 0 HE1 MET A 50 -5.826 3.885 -29.150 1.00 1.00 H new ATOM 0 HE2 MET A 50 -4.420 3.635 -28.087 1.00 1.00 H new ATOM 0 HE3 MET A 50 -5.457 2.258 -28.530 1.00 1.00 H new ATOM 163 N VAL A 51 -3.947 -0.925 -25.146 1.00 1.00 N ATOM 164 CA VAL A 51 -3.073 -2.092 -25.118 1.00 1.00 C ATOM 165 C VAL A 51 -3.685 -3.256 -25.889 1.00 1.00 C ATOM 166 O VAL A 51 -3.092 -3.764 -26.839 1.00 1.00 O ATOM 167 CB VAL A 51 -2.786 -2.542 -23.673 1.00 1.00 C ATOM 168 CG1 VAL A 51 -1.775 -3.679 -23.659 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.293 -1.370 -22.838 1.00 1.00 C ATOM 0 H VAL A 51 -4.173 -0.545 -24.227 1.00 1.00 H new ATOM 0 HA VAL A 51 -2.137 -1.798 -25.593 1.00 1.00 H new ATOM 0 HB VAL A 51 -3.714 -2.907 -23.233 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -1.584 -3.984 -22.630 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -2.171 -4.525 -24.221 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -0.844 -3.344 -24.116 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.095 -1.706 -21.820 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.376 -0.973 -23.274 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -3.054 -0.590 -22.821 1.00 1.00 H new ATOM 179 N GLY A 52 -4.878 -3.672 -25.473 1.00 1.00 N ATOM 180 CA GLY A 52 -5.552 -4.773 -26.137 1.00 1.00 C ATOM 181 C GLY A 52 -5.616 -4.591 -27.641 1.00 1.00 C ATOM 182 O GLY A 52 -5.379 -5.533 -28.397 1.00 1.00 O ATOM 0 H GLY A 52 -5.389 -3.267 -24.689 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -5.033 -5.704 -25.908 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.564 -4.867 -25.742 1.00 1.00 H new ATOM 186 N ALA A 53 -5.938 -3.377 -28.076 1.00 1.00 N ATOM 187 CA ALA A 53 -6.032 -3.076 -29.498 1.00 1.00 C ATOM 188 C ALA A 53 -4.655 -3.081 -30.154 1.00 1.00 C ATOM 189 O ALA A 53 -4.504 -3.505 -31.301 1.00 1.00 O ATOM 190 CB ALA A 53 -6.714 -1.732 -29.709 1.00 1.00 C ATOM 0 H ALA A 53 -6.138 -2.586 -27.463 1.00 1.00 H new ATOM 0 HA ALA A 53 -6.632 -3.854 -29.969 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -6.777 -1.520 -30.776 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -7.718 -1.763 -29.285 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -6.136 -0.950 -29.217 1.00 1.00 H new ATOM 196 N LEU A 54 -3.654 -2.609 -29.419 1.00 1.00 N ATOM 197 CA LEU A 54 -2.288 -2.559 -29.930 1.00 1.00 C ATOM 198 C LEU A 54 -1.806 -3.949 -30.332 1.00 1.00 C ATOM 199 O LEU A 54 -1.290 -4.144 -31.433 1.00 1.00 O ATOM 200 CB LEU A 54 -1.351 -1.967 -28.876 1.00 1.00 C ATOM 201 CG LEU A 54 -1.270 -0.440 -28.832 1.00 1.00 C ATOM 202 CD1 LEU A 54 -0.531 0.019 -27.585 1.00 1.00 C ATOM 203 CD2 LEU A 54 -0.591 0.095 -30.084 1.00 1.00 C ATOM 0 H LEU A 54 -3.762 -2.256 -28.468 1.00 1.00 H new ATOM 0 HA LEU A 54 -2.280 -1.922 -30.814 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -1.668 -2.323 -27.896 1.00 1.00 H new ATOM 0 HB3 LEU A 54 -0.349 -2.359 -29.048 1.00 1.00 H new ATOM 0 HG LEU A 54 -2.284 -0.042 -28.796 1.00 1.00 H new ATOM 0 HD11 LEU A 54 -0.483 1.108 -27.571 1.00 1.00 H new ATOM 0 HD12 LEU A 54 -1.059 -0.333 -26.699 1.00 1.00 H new ATOM 0 HD13 LEU A 54 0.480 -0.389 -27.590 1.00 1.00 H new ATOM 0 HD21 LEU A 54 -0.542 1.183 -30.035 1.00 1.00 H new ATOM 0 HD22 LEU A 54 0.418 -0.311 -30.152 1.00 1.00 H new ATOM 0 HD23 LEU A 54 -1.162 -0.203 -30.963 1.00 1.00 H new ATOM 215 N LEU A 55 -1.980 -4.912 -29.434 1.00 1.00 N ATOM 216 CA LEU A 55 -1.564 -6.286 -29.696 1.00 1.00 C ATOM 217 C LEU A 55 -2.413 -6.911 -30.799 1.00 1.00 C ATOM 218 O LEU A 55 -1.887 -7.510 -31.738 1.00 1.00 O ATOM 219 CB LEU A 55 -1.669 -7.123 -28.420 1.00 1.00 C ATOM 220 CG LEU A 55 -1.253 -6.427 -27.124 1.00 1.00 C ATOM 221 CD1 LEU A 55 -1.088 -7.440 -26.002 1.00 1.00 C ATOM 222 CD2 LEU A 55 0.035 -5.643 -27.330 1.00 1.00 C ATOM 0 H LEU A 55 -2.406 -4.767 -28.519 1.00 1.00 H new ATOM 0 HA LEU A 55 -0.526 -6.269 -30.028 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -2.701 -7.459 -28.314 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -1.055 -8.015 -28.543 1.00 1.00 H new ATOM 0 HG LEU A 55 -2.040 -5.728 -26.841 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -0.792 -6.925 -25.088 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -2.033 -7.957 -25.837 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -0.321 -8.164 -26.276 1.00 1.00 H new ATOM 0 HD21 LEU A 55 0.316 -5.154 -26.397 1.00 1.00 H new ATOM 0 HD22 LEU A 55 0.830 -6.323 -27.637 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -0.117 -4.890 -28.103 1.00 1.00 H new ATOM 234 N LEU A 56 -3.728 -6.766 -30.680 1.00 1.00 N ATOM 235 CA LEU A 56 -4.650 -7.314 -31.669 1.00 1.00 C ATOM 236 C LEU A 56 -4.253 -6.888 -33.079 1.00 1.00 C ATOM 237 O LEU A 56 -3.991 -7.727 -33.942 1.00 1.00 O ATOM 238 CB LEU A 56 -6.080 -6.857 -31.369 1.00 1.00 C ATOM 239 CG LEU A 56 -7.192 -7.826 -31.772 1.00 1.00 C ATOM 240 CD1 LEU A 56 -7.336 -8.933 -30.739 1.00 1.00 C ATOM 241 CD2 LEU A 56 -8.508 -7.084 -31.949 1.00 1.00 C ATOM 0 H LEU A 56 -4.180 -6.274 -29.909 1.00 1.00 H new ATOM 0 HA LEU A 56 -4.602 -8.401 -31.611 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -6.162 -6.666 -30.299 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -6.251 -5.908 -31.877 1.00 1.00 H new ATOM 0 HG LEU A 56 -6.924 -8.280 -32.726 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -8.132 -9.613 -31.043 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -6.398 -9.483 -30.662 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -7.581 -8.497 -29.770 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -9.288 -7.790 -32.236 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -8.782 -6.601 -31.011 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -8.398 -6.329 -32.727 1.00 1.00 H new ATOM 253 N LEU A 57 -4.209 -5.579 -33.305 1.00 1.00 N ATOM 254 CA LEU A 57 -3.841 -5.041 -34.610 1.00 1.00 C ATOM 255 C LEU A 57 -2.494 -5.591 -35.066 1.00 1.00 C ATOM 256 O LEU A 57 -2.325 -5.966 -36.228 1.00 1.00 O ATOM 257 CB LEU A 57 -3.790 -3.513 -34.558 1.00 1.00 C ATOM 258 CG LEU A 57 -5.122 -2.805 -34.308 1.00 1.00 C ATOM 259 CD1 LEU A 57 -4.939 -1.296 -34.345 1.00 1.00 C ATOM 260 CD2 LEU A 57 -6.159 -3.244 -35.332 1.00 1.00 C ATOM 0 H LEU A 57 -4.423 -4.872 -32.602 1.00 1.00 H new ATOM 0 HA LEU A 57 -4.600 -5.349 -35.329 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -3.092 -3.219 -33.774 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -3.380 -3.151 -35.501 1.00 1.00 H new ATOM 0 HG LEU A 57 -5.479 -3.083 -33.316 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -5.897 -0.809 -34.165 1.00 1.00 H new ATOM 0 HD12 LEU A 57 -4.229 -0.997 -33.574 1.00 1.00 H new ATOM 0 HD13 LEU A 57 -4.559 -0.999 -35.323 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -7.101 -2.730 -35.139 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -5.809 -2.996 -36.334 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -6.311 -4.321 -35.257 1.00 1.00 H new ATOM 272 N LEU A 58 -1.537 -5.638 -34.146 1.00 1.00 N ATOM 273 CA LEU A 58 -0.204 -6.145 -34.452 1.00 1.00 C ATOM 274 C LEU A 58 -0.278 -7.548 -35.047 1.00 1.00 C ATOM 275 O LEU A 58 0.309 -7.822 -36.093 1.00 1.00 O ATOM 276 CB LEU A 58 0.660 -6.159 -33.190 1.00 1.00 C ATOM 277 CG LEU A 58 1.464 -4.888 -32.913 1.00 1.00 C ATOM 278 CD1 LEU A 58 1.988 -4.888 -31.486 1.00 1.00 C ATOM 279 CD2 LEU A 58 2.611 -4.755 -33.904 1.00 1.00 C ATOM 0 H LEU A 58 -1.659 -5.331 -33.181 1.00 1.00 H new ATOM 0 HA LEU A 58 0.250 -5.482 -35.188 1.00 1.00 H new ATOM 0 HB2 LEU A 58 0.014 -6.350 -32.333 1.00 1.00 H new ATOM 0 HB3 LEU A 58 1.354 -6.996 -33.258 1.00 1.00 H new ATOM 0 HG LEU A 58 0.803 -4.030 -33.036 1.00 1.00 H new ATOM 0 HD11 LEU A 58 2.558 -3.976 -31.308 1.00 1.00 H new ATOM 0 HD12 LEU A 58 1.150 -4.934 -30.791 1.00 1.00 H new ATOM 0 HD13 LEU A 58 2.633 -5.754 -31.335 1.00 1.00 H new ATOM 0 HD21 LEU A 58 3.172 -3.845 -33.691 1.00 1.00 H new ATOM 0 HD22 LEU A 58 3.271 -5.618 -33.814 1.00 1.00 H new ATOM 0 HD23 LEU A 58 2.213 -4.707 -34.917 1.00 1.00 H new ATOM 291 N VAL A 59 -1.007 -8.433 -34.373 1.00 1.00 N ATOM 292 CA VAL A 59 -1.159 -9.807 -34.835 1.00 1.00 C ATOM 293 C VAL A 59 -1.968 -9.867 -36.126 1.00 1.00 C ATOM 294 O VAL A 59 -1.587 -10.546 -37.080 1.00 1.00 O ATOM 295 CB VAL A 59 -1.846 -10.684 -33.771 1.00 1.00 C ATOM 296 CG1 VAL A 59 -1.791 -12.150 -34.172 1.00 1.00 C ATOM 297 CG2 VAL A 59 -1.202 -10.471 -32.410 1.00 1.00 C ATOM 0 H VAL A 59 -1.501 -8.222 -33.506 1.00 1.00 H new ATOM 0 HA VAL A 59 -0.156 -10.191 -35.020 1.00 1.00 H new ATOM 0 HB VAL A 59 -2.893 -10.390 -33.702 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -2.281 -12.755 -33.409 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -2.301 -12.286 -35.126 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -0.751 -12.462 -34.270 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -1.699 -11.098 -31.670 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -0.146 -10.738 -32.461 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -1.298 -9.424 -32.122 1.00 1.00 H new ATOM 307 N VAL A 60 -3.087 -9.150 -36.151 1.00 1.00 N ATOM 308 CA VAL A 60 -3.950 -9.119 -37.325 1.00 1.00 C ATOM 309 C VAL A 60 -3.169 -8.716 -38.571 1.00 1.00 C ATOM 310 O VAL A 60 -3.133 -9.450 -39.558 1.00 1.00 O ATOM 311 CB VAL A 60 -5.126 -8.143 -37.132 1.00 1.00 C ATOM 312 CG1 VAL A 60 -5.990 -8.094 -38.383 1.00 1.00 C ATOM 313 CG2 VAL A 60 -5.953 -8.540 -35.918 1.00 1.00 C ATOM 0 H VAL A 60 -3.417 -8.582 -35.370 1.00 1.00 H new ATOM 0 HA VAL A 60 -4.342 -10.128 -37.456 1.00 1.00 H new ATOM 0 HB VAL A 60 -4.723 -7.145 -36.959 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -6.816 -7.399 -38.228 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -5.388 -7.759 -39.228 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -6.386 -9.088 -38.591 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -6.780 -7.840 -35.796 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -6.347 -9.546 -36.060 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -5.325 -8.519 -35.027 1.00 1.00 H new ATOM 323 N ALA A 61 -2.544 -7.545 -38.517 1.00 1.00 N ATOM 324 CA ALA A 61 -1.760 -7.045 -39.640 1.00 1.00 C ATOM 325 C ALA A 61 -0.593 -7.976 -39.952 1.00 1.00 C ATOM 326 O ALA A 61 -0.202 -8.132 -41.110 1.00 1.00 O ATOM 327 CB ALA A 61 -1.254 -5.640 -39.347 1.00 1.00 C ATOM 0 H ALA A 61 -2.565 -6.924 -37.708 1.00 1.00 H new ATOM 0 HA ALA A 61 -2.407 -7.010 -40.516 1.00 1.00 H new ATOM 0 HB1 ALA A 61 -0.670 -5.279 -40.194 1.00 1.00 H new ATOM 0 HB2 ALA A 61 -2.102 -4.975 -39.181 1.00 1.00 H new ATOM 0 HB3 ALA A 61 -0.627 -5.658 -38.456 1.00 1.00 H new ATOM 333 N LEU A 62 -0.039 -8.591 -38.913 1.00 1.00 N ATOM 334 CA LEU A 62 1.086 -9.505 -39.076 1.00 1.00 C ATOM 335 C LEU A 62 0.677 -10.733 -39.883 1.00 1.00 C ATOM 336 O LEU A 62 1.240 -11.009 -40.941 1.00 1.00 O ATOM 337 CB LEU A 62 1.622 -9.934 -37.709 1.00 1.00 C ATOM 338 CG LEU A 62 2.721 -9.053 -37.113 1.00 1.00 C ATOM 339 CD1 LEU A 62 2.849 -9.299 -35.617 1.00 1.00 C ATOM 340 CD2 LEU A 62 4.048 -9.307 -37.813 1.00 1.00 C ATOM 0 H LEU A 62 -0.350 -8.473 -37.949 1.00 1.00 H new ATOM 0 HA LEU A 62 1.872 -8.981 -39.620 1.00 1.00 H new ATOM 0 HB2 LEU A 62 0.788 -9.965 -37.007 1.00 1.00 H new ATOM 0 HB3 LEU A 62 2.005 -10.951 -37.794 1.00 1.00 H new ATOM 0 HG LEU A 62 2.447 -8.009 -37.267 1.00 1.00 H new ATOM 0 HD11 LEU A 62 3.636 -8.664 -35.210 1.00 1.00 H new ATOM 0 HD12 LEU A 62 1.904 -9.065 -35.128 1.00 1.00 H new ATOM 0 HD13 LEU A 62 3.100 -10.345 -35.440 1.00 1.00 H new ATOM 0 HD21 LEU A 62 4.818 -8.671 -37.375 1.00 1.00 H new ATOM 0 HD22 LEU A 62 4.329 -10.353 -37.691 1.00 1.00 H new ATOM 0 HD23 LEU A 62 3.949 -9.079 -38.874 1.00 1.00 H new ATOM 352 N GLY A 63 -0.309 -11.467 -39.375 1.00 1.00 N ATOM 353 CA GLY A 63 -0.777 -12.657 -40.061 1.00 1.00 C ATOM 354 C GLY A 63 -1.143 -12.386 -41.507 1.00 1.00 C ATOM 355 O GLY A 63 -0.720 -13.112 -42.408 1.00 1.00 O ATOM 0 H GLY A 63 -0.792 -11.258 -38.501 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -0.002 -13.423 -40.023 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -1.646 -13.056 -39.538 1.00 1.00 H new ATOM 359 N ILE A 64 -1.932 -11.341 -41.731 1.00 1.00 N ATOM 360 CA ILE A 64 -2.354 -10.977 -43.077 1.00 1.00 C ATOM 361 C ILE A 64 -1.168 -10.520 -43.920 1.00 1.00 C ATOM 362 O ILE A 64 -1.060 -10.863 -45.097 1.00 1.00 O ATOM 363 CB ILE A 64 -3.413 -9.858 -43.053 1.00 1.00 C ATOM 364 CG1 ILE A 64 -4.602 -10.272 -42.184 1.00 1.00 C ATOM 365 CG2 ILE A 64 -3.870 -9.531 -44.466 1.00 1.00 C ATOM 366 CD1 ILE A 64 -5.563 -9.140 -41.896 1.00 1.00 C ATOM 0 H ILE A 64 -2.292 -10.731 -40.997 1.00 1.00 H new ATOM 0 HA ILE A 64 -2.792 -11.870 -43.522 1.00 1.00 H new ATOM 0 HB ILE A 64 -2.966 -8.963 -42.621 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -5.142 -11.078 -42.681 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -4.230 -10.671 -41.240 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -4.618 -8.739 -44.432 1.00 1.00 H new ATOM 0 HG22 ILE A 64 -3.016 -9.199 -45.057 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -4.304 -10.420 -44.923 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -6.381 -9.506 -41.275 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -5.038 -8.342 -41.371 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -5.963 -8.755 -42.834 1.00 1.00 H new ATOM 378 N GLY A 65 -0.278 -9.744 -43.309 1.00 1.00 N ATOM 379 CA GLY A 65 0.890 -9.254 -44.018 1.00 1.00 C ATOM 380 C GLY A 65 1.806 -10.374 -44.470 1.00 1.00 C ATOM 381 O GLY A 65 2.203 -10.430 -45.635 1.00 1.00 O ATOM 0 H GLY A 65 -0.345 -9.446 -42.336 1.00 1.00 H new ATOM 0 HA2 GLY A 65 0.569 -8.678 -44.886 1.00 1.00 H new ATOM 0 HA3 GLY A 65 1.445 -8.574 -43.372 1.00 1.00 H new ATOM 385 N LEU A 66 2.144 -11.269 -43.548 1.00 1.00 N ATOM 386 CA LEU A 66 3.020 -12.393 -43.857 1.00 1.00 C ATOM 387 C LEU A 66 2.371 -13.324 -44.876 1.00 1.00 C ATOM 388 O LEU A 66 3.058 -13.966 -45.672 1.00 1.00 O ATOM 389 CB LEU A 66 3.357 -13.168 -42.583 1.00 1.00 C ATOM 390 CG LEU A 66 4.499 -12.605 -41.736 1.00 1.00 C ATOM 391 CD1 LEU A 66 4.498 -13.234 -40.352 1.00 1.00 C ATOM 392 CD2 LEU A 66 5.836 -12.831 -42.426 1.00 1.00 C ATOM 0 H LEU A 66 1.824 -11.238 -42.580 1.00 1.00 H new ATOM 0 HA LEU A 66 3.940 -11.997 -44.288 1.00 1.00 H new ATOM 0 HB2 LEU A 66 2.462 -13.216 -41.963 1.00 1.00 H new ATOM 0 HB3 LEU A 66 3.608 -14.192 -42.860 1.00 1.00 H new ATOM 0 HG LEU A 66 4.347 -11.531 -41.624 1.00 1.00 H new ATOM 0 HD11 LEU A 66 5.318 -12.821 -39.764 1.00 1.00 H new ATOM 0 HD12 LEU A 66 3.551 -13.020 -39.856 1.00 1.00 H new ATOM 0 HD13 LEU A 66 4.624 -14.313 -40.443 1.00 1.00 H new ATOM 0 HD21 LEU A 66 6.637 -12.424 -41.809 1.00 1.00 H new ATOM 0 HD22 LEU A 66 5.995 -13.900 -42.569 1.00 1.00 H new ATOM 0 HD23 LEU A 66 5.835 -12.331 -43.395 1.00 1.00 H new ATOM 404 N PHE A 67 1.044 -13.392 -44.848 1.00 1.00 N ATOM 405 CA PHE A 67 0.302 -14.245 -45.769 1.00 1.00 C ATOM 406 C PHE A 67 0.256 -13.627 -47.164 1.00 1.00 C ATOM 407 O PHE A 67 0.504 -14.303 -48.162 1.00 1.00 O ATOM 408 CB PHE A 67 -1.120 -14.474 -45.253 1.00 1.00 C ATOM 409 CG PHE A 67 -1.744 -15.743 -45.758 1.00 1.00 C ATOM 410 CD1 PHE A 67 -1.274 -16.977 -45.337 1.00 1.00 C ATOM 411 CD2 PHE A 67 -2.799 -15.703 -46.655 1.00 1.00 C ATOM 412 CE1 PHE A 67 -1.846 -18.147 -45.799 1.00 1.00 C ATOM 413 CE2 PHE A 67 -3.376 -16.870 -47.120 1.00 1.00 C ATOM 414 CZ PHE A 67 -2.898 -18.093 -46.693 1.00 1.00 C ATOM 0 H PHE A 67 0.460 -12.866 -44.197 1.00 1.00 H new ATOM 0 HA PHE A 67 0.816 -15.204 -45.832 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -1.103 -14.495 -44.163 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -1.744 -13.630 -45.546 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -0.451 -17.025 -44.639 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -3.175 -14.749 -46.995 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -1.471 -19.102 -45.462 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -4.200 -16.825 -47.817 1.00 1.00 H new ATOM 0 HZ PHE A 67 -3.346 -19.006 -47.057 1.00 1.00 H new ATOM 424 N MET A 68 -0.064 -12.339 -47.224 1.00 1.00 N ATOM 425 CA MET A 68 -0.144 -11.630 -48.496 1.00 1.00 C ATOM 426 C MET A 68 1.247 -11.392 -49.074 1.00 1.00 C ATOM 427 O MET A 68 1.396 -11.116 -50.264 1.00 1.00 O ATOM 428 CB MET A 68 -0.869 -10.295 -48.315 1.00 1.00 C ATOM 429 CG MET A 68 -2.249 -10.432 -47.692 1.00 1.00 C ATOM 430 SD MET A 68 -3.542 -10.699 -48.920 1.00 1.00 S ATOM 431 CE MET A 68 -4.655 -11.770 -48.012 1.00 1.00 C ATOM 0 H MET A 68 -0.272 -11.765 -46.407 1.00 1.00 H new ATOM 0 HA MET A 68 -0.707 -12.249 -49.194 1.00 1.00 H new ATOM 0 HB2 MET A 68 -0.260 -9.642 -47.689 1.00 1.00 H new ATOM 0 HB3 MET A 68 -0.964 -9.808 -49.286 1.00 1.00 H new ATOM 0 HG2 MET A 68 -2.245 -11.264 -46.988 1.00 1.00 H new ATOM 0 HG3 MET A 68 -2.476 -9.532 -47.120 1.00 1.00 H new ATOM 0 HE1 MET A 68 -5.509 -12.024 -48.640 1.00 1.00 H new ATOM 0 HE2 MET A 68 -4.130 -12.682 -47.726 1.00 1.00 H new ATOM 0 HE3 MET A 68 -5.004 -11.256 -47.116 1.00 1.00 H new ATOM 441 N ARG A 69 2.263 -11.501 -48.223 1.00 1.00 N ATOM 442 CA ARG A 69 3.642 -11.294 -48.649 1.00 1.00 C ATOM 443 C ARG A 69 3.968 -12.150 -49.870 1.00 1.00 C ATOM 444 O ARG A 69 4.715 -11.730 -50.754 1.00 1.00 O ATOM 445 CB ARG A 69 4.606 -11.626 -47.509 1.00 1.00 C ATOM 446 CG ARG A 69 4.929 -10.437 -46.620 1.00 1.00 C ATOM 447 CD ARG A 69 6.409 -10.091 -46.669 1.00 1.00 C ATOM 448 NE ARG A 69 6.897 -9.964 -48.040 1.00 1.00 N ATOM 449 CZ ARG A 69 8.181 -10.031 -48.372 1.00 1.00 C ATOM 450 NH1 ARG A 69 9.102 -10.223 -47.438 1.00 1.00 N ATOM 451 NH2 ARG A 69 8.546 -9.907 -49.642 1.00 1.00 N ATOM 0 H ARG A 69 2.157 -11.731 -47.235 1.00 1.00 H new ATOM 0 HA ARG A 69 3.758 -10.245 -48.920 1.00 1.00 H new ATOM 0 HB2 ARG A 69 4.174 -12.419 -46.898 1.00 1.00 H new ATOM 0 HB3 ARG A 69 5.532 -12.017 -47.930 1.00 1.00 H new ATOM 0 HG2 ARG A 69 4.342 -9.575 -46.936 1.00 1.00 H new ATOM 0 HG3 ARG A 69 4.640 -10.660 -45.593 1.00 1.00 H new ATOM 0 HD2 ARG A 69 6.580 -9.156 -46.135 1.00 1.00 H new ATOM 0 HD3 ARG A 69 6.979 -10.863 -46.152 1.00 1.00 H new ATOM 0 HE ARG A 69 6.214 -9.816 -48.783 1.00 1.00 H new ATOM 0 HH11 ARG A 69 8.825 -10.320 -46.461 1.00 1.00 H new ATOM 0 HH12 ARG A 69 10.087 -10.274 -47.696 1.00 1.00 H new ATOM 0 HH21 ARG A 69 7.840 -9.760 -50.364 1.00 1.00 H new ATOM 0 HH22 ARG A 69 9.532 -9.959 -49.897 1.00 1.00 H new ATOM 465 N ARG A 70 3.402 -13.352 -49.911 1.00 1.00 N ATOM 466 CA ARG A 70 3.635 -14.268 -51.022 1.00 1.00 C ATOM 467 C ARG A 70 3.394 -13.573 -52.359 1.00 1.00 C ATOM 468 O ARG A 70 4.150 -13.762 -53.312 1.00 1.00 O ATOM 469 CB ARG A 70 2.725 -15.492 -50.900 1.00 1.00 C ATOM 470 CG ARG A 70 2.776 -16.155 -49.534 1.00 1.00 C ATOM 471 CD ARG A 70 1.996 -17.460 -49.518 1.00 1.00 C ATOM 472 NE ARG A 70 2.424 -18.341 -48.435 1.00 1.00 N ATOM 473 CZ ARG A 70 2.178 -19.647 -48.409 1.00 1.00 C ATOM 474 NH1 ARG A 70 1.511 -20.219 -49.402 1.00 1.00 N ATOM 475 NH2 ARG A 70 2.601 -20.382 -47.389 1.00 1.00 N ATOM 0 H ARG A 70 2.779 -13.714 -49.189 1.00 1.00 H new ATOM 0 HA ARG A 70 4.675 -14.591 -50.982 1.00 1.00 H new ATOM 0 HB2 ARG A 70 1.698 -15.193 -51.111 1.00 1.00 H new ATOM 0 HB3 ARG A 70 3.007 -16.221 -51.659 1.00 1.00 H new ATOM 0 HG2 ARG A 70 3.813 -16.347 -49.260 1.00 1.00 H new ATOM 0 HG3 ARG A 70 2.368 -15.477 -48.784 1.00 1.00 H new ATOM 0 HD2 ARG A 70 0.933 -17.245 -49.412 1.00 1.00 H new ATOM 0 HD3 ARG A 70 2.124 -17.970 -50.472 1.00 1.00 H new ATOM 0 HE ARG A 70 2.940 -17.932 -47.656 1.00 1.00 H new ATOM 0 HH11 ARG A 70 1.185 -19.657 -50.188 1.00 1.00 H new ATOM 0 HH12 ARG A 70 1.324 -21.221 -49.380 1.00 1.00 H new ATOM 0 HH21 ARG A 70 3.115 -19.945 -46.624 1.00 1.00 H new ATOM 0 HH22 ARG A 70 2.412 -21.384 -47.370 1.00 1.00 H new