USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 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 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot 180:sc= -0.0752 USER MOD Single : A 100 CYS SG : rot 180:sc= 0.00334 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot 180:sc= 0 USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 121 TYR OH : rot 180:sc= 0 USER MOD Single : A 127 CYS SG : rot 180:sc= 0 USER MOD Single : A 129 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 MET CE :methyl -179:sc= 0 (180deg=-0.00346) USER MOD Single : A 132 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 134 LYS NZ :NH3+ 145:sc= 0.00704 (180deg=0) USER MOD Single : A 136 MET CE :methyl -166:sc= -0.199 (180deg=-0.567) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 8.201 3.568 -0.856 1.00 0.00 N ATOM 101 CA PHE A 87 9.156 2.463 -0.680 1.00 0.00 C ATOM 102 C PHE A 87 10.309 2.928 0.226 1.00 0.00 C ATOM 103 O PHE A 87 10.800 4.055 0.095 1.00 0.00 O ATOM 104 CB PHE A 87 9.689 1.999 -2.054 1.00 0.00 C ATOM 105 CG PHE A 87 8.957 0.835 -2.714 1.00 0.00 C ATOM 106 CD1 PHE A 87 7.557 0.837 -2.871 1.00 0.00 C ATOM 107 CD2 PHE A 87 9.696 -0.264 -3.194 1.00 0.00 C ATOM 108 CE1 PHE A 87 6.898 -0.268 -3.443 1.00 0.00 C ATOM 109 CE2 PHE A 87 9.042 -1.360 -3.785 1.00 0.00 C ATOM 110 CZ PHE A 87 7.640 -1.372 -3.894 1.00 0.00 C ATOM 0 HA PHE A 87 8.656 1.617 -0.208 1.00 0.00 H new ATOM 0 HB2 PHE A 87 9.660 2.849 -2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.736 1.720 -1.936 1.00 0.00 H new ATOM 0 HD1 PHE A 87 6.984 1.694 -2.550 1.00 0.00 H new ATOM 0 HD2 PHE A 87 10.773 -0.265 -3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 87 5.822 -0.267 -3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 87 9.618 -2.195 -4.156 1.00 0.00 H new ATOM 0 HZ PHE A 87 7.136 -2.226 -4.322 1.00 0.00 H new ATOM 120 N LYS A 88 10.727 2.064 1.160 1.00 0.00 N ATOM 121 CA LYS A 88 11.667 2.380 2.256 1.00 0.00 C ATOM 122 C LYS A 88 12.599 1.203 2.555 1.00 0.00 C ATOM 123 O LYS A 88 12.172 0.050 2.501 1.00 0.00 O ATOM 124 CB LYS A 88 10.865 2.687 3.535 1.00 0.00 C ATOM 125 CG LYS A 88 9.905 3.882 3.429 1.00 0.00 C ATOM 126 CD LYS A 88 9.061 3.970 4.707 1.00 0.00 C ATOM 127 CE LYS A 88 8.038 5.115 4.663 1.00 0.00 C ATOM 128 NZ LYS A 88 8.684 6.451 4.732 1.00 0.00 N ATOM 0 H LYS A 88 10.413 1.094 1.179 1.00 0.00 H new ATOM 0 HA LYS A 88 12.266 3.236 1.946 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.290 1.802 3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.566 2.874 4.349 1.00 0.00 H new ATOM 0 HG2 LYS A 88 10.468 4.804 3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 88 9.258 3.767 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 88 8.537 3.026 4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 88 9.720 4.109 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 88 7.455 5.043 3.745 1.00 0.00 H new ATOM 0 HE3 LYS A 88 7.340 5.008 5.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 7.954 7.191 4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 9.220 6.532 5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 9.331 6.566 3.926 1.00 0.00 H new ATOM 142 N ALA A 89 13.843 1.478 2.944 1.00 0.00 N ATOM 143 CA ALA A 89 14.758 0.447 3.441 1.00 0.00 C ATOM 144 C ALA A 89 14.181 -0.255 4.693 1.00 0.00 C ATOM 145 O ALA A 89 13.709 0.401 5.627 1.00 0.00 O ATOM 146 CB ALA A 89 16.122 1.087 3.720 1.00 0.00 C ATOM 0 H ALA A 89 14.245 2.415 2.925 1.00 0.00 H new ATOM 0 HA ALA A 89 14.882 -0.328 2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.811 0.328 4.091 1.00 0.00 H new ATOM 0 HB2 ALA A 89 16.517 1.517 2.800 1.00 0.00 H new ATOM 0 HB3 ALA A 89 16.010 1.871 4.468 1.00 0.00 H new ATOM 152 N GLY A 90 14.198 -1.589 4.702 1.00 0.00 N ATOM 153 CA GLY A 90 13.658 -2.442 5.768 1.00 0.00 C ATOM 154 C GLY A 90 12.152 -2.742 5.673 1.00 0.00 C ATOM 155 O GLY A 90 11.677 -3.649 6.359 1.00 0.00 O ATOM 0 H GLY A 90 14.604 -2.128 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.201 -3.387 5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.856 -1.965 6.728 1.00 0.00 H new ATOM 159 N GLU A 91 11.391 -2.024 4.837 1.00 0.00 N ATOM 160 CA GLU A 91 9.969 -2.311 4.587 1.00 0.00 C ATOM 161 C GLU A 91 9.790 -3.598 3.757 1.00 0.00 C ATOM 162 O GLU A 91 10.638 -3.956 2.932 1.00 0.00 O ATOM 163 CB GLU A 91 9.304 -1.087 3.924 1.00 0.00 C ATOM 164 CG GLU A 91 7.806 -1.195 3.591 1.00 0.00 C ATOM 165 CD GLU A 91 6.906 -1.435 4.820 1.00 0.00 C ATOM 166 OE1 GLU A 91 6.995 -2.515 5.447 1.00 0.00 O ATOM 167 OE2 GLU A 91 6.069 -0.562 5.156 1.00 0.00 O ATOM 0 H GLU A 91 11.744 -1.224 4.312 1.00 0.00 H new ATOM 0 HA GLU A 91 9.470 -2.494 5.538 1.00 0.00 H new ATOM 0 HB2 GLU A 91 9.443 -0.229 4.582 1.00 0.00 H new ATOM 0 HB3 GLU A 91 9.841 -0.870 3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 91 7.488 -0.279 3.094 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.660 -2.010 2.882 1.00 0.00 H new ATOM 174 N GLU A 92 8.677 -4.295 3.980 1.00 0.00 N ATOM 175 CA GLU A 92 8.325 -5.555 3.324 1.00 0.00 C ATOM 176 C GLU A 92 7.522 -5.331 2.034 1.00 0.00 C ATOM 177 O GLU A 92 6.671 -4.440 1.947 1.00 0.00 O ATOM 178 CB GLU A 92 7.516 -6.449 4.277 1.00 0.00 C ATOM 179 CG GLU A 92 8.384 -7.065 5.380 1.00 0.00 C ATOM 180 CD GLU A 92 7.543 -7.945 6.322 1.00 0.00 C ATOM 181 OE1 GLU A 92 7.322 -9.140 6.007 1.00 0.00 O ATOM 182 OE2 GLU A 92 7.110 -7.456 7.393 1.00 0.00 O ATOM 0 H GLU A 92 7.969 -3.987 4.647 1.00 0.00 H new ATOM 0 HA GLU A 92 9.261 -6.047 3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 92 6.718 -5.862 4.732 1.00 0.00 H new ATOM 0 HB3 GLU A 92 7.039 -7.246 3.706 1.00 0.00 H new ATOM 0 HG2 GLU A 92 9.177 -7.663 4.931 1.00 0.00 H new ATOM 0 HG3 GLU A 92 8.867 -6.273 5.952 1.00 0.00 H new ATOM 189 N VAL A 93 7.776 -6.182 1.040 1.00 0.00 N ATOM 190 CA VAL A 93 7.220 -6.132 -0.321 1.00 0.00 C ATOM 191 C VAL A 93 7.005 -7.543 -0.883 1.00 0.00 C ATOM 192 O VAL A 93 7.537 -8.524 -0.360 1.00 0.00 O ATOM 193 CB VAL A 93 8.130 -5.307 -1.260 1.00 0.00 C ATOM 194 CG1 VAL A 93 8.081 -3.820 -0.890 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.594 -5.776 -1.274 1.00 0.00 C ATOM 0 H VAL A 93 8.410 -6.971 1.165 1.00 0.00 H new ATOM 0 HA VAL A 93 6.250 -5.639 -0.264 1.00 0.00 H new ATOM 0 HB VAL A 93 7.734 -5.464 -2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.728 -3.256 -1.562 1.00 0.00 H new ATOM 0 HG12 VAL A 93 7.058 -3.456 -0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.423 -3.689 0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 93 10.170 -5.150 -1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 93 10.011 -5.698 -0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.641 -6.813 -1.607 1.00 0.00 H new ATOM 205 N LEU A 94 6.225 -7.645 -1.960 1.00 0.00 N ATOM 206 CA LEU A 94 5.932 -8.875 -2.700 1.00 0.00 C ATOM 207 C LEU A 94 6.647 -8.831 -4.054 1.00 0.00 C ATOM 208 O LEU A 94 6.474 -7.878 -4.813 1.00 0.00 O ATOM 209 CB LEU A 94 4.408 -8.981 -2.900 1.00 0.00 C ATOM 210 CG LEU A 94 3.635 -9.438 -1.652 1.00 0.00 C ATOM 211 CD1 LEU A 94 2.135 -9.279 -1.895 1.00 0.00 C ATOM 212 CD2 LEU A 94 3.915 -10.901 -1.292 1.00 0.00 C ATOM 0 H LEU A 94 5.757 -6.832 -2.360 1.00 0.00 H new ATOM 0 HA LEU A 94 6.283 -9.746 -2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.026 -8.009 -3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.208 -9.679 -3.713 1.00 0.00 H new ATOM 0 HG LEU A 94 3.969 -8.814 -0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 94 1.587 -9.603 -1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 94 1.908 -8.233 -2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 94 1.838 -9.888 -2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 94 3.345 -11.173 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 94 3.621 -11.543 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.979 -11.030 -1.093 1.00 0.00 H new ATOM 224 N ALA A 95 7.453 -9.848 -4.360 1.00 0.00 N ATOM 225 CA ALA A 95 8.351 -9.825 -5.515 1.00 0.00 C ATOM 226 C ALA A 95 8.495 -11.189 -6.220 1.00 0.00 C ATOM 227 O ALA A 95 8.315 -12.253 -5.620 1.00 0.00 O ATOM 228 CB ALA A 95 9.689 -9.254 -5.035 1.00 0.00 C ATOM 0 H ALA A 95 7.502 -10.709 -3.816 1.00 0.00 H new ATOM 0 HA ALA A 95 7.926 -9.190 -6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.390 -9.220 -5.869 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.537 -8.247 -4.647 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.094 -9.889 -4.247 1.00 0.00 H new ATOM 234 N ARG A 96 8.798 -11.147 -7.524 1.00 0.00 N ATOM 235 CA ARG A 96 8.767 -12.293 -8.454 1.00 0.00 C ATOM 236 C ARG A 96 10.129 -13.001 -8.562 1.00 0.00 C ATOM 237 O ARG A 96 10.835 -12.874 -9.563 1.00 0.00 O ATOM 238 CB ARG A 96 8.226 -11.819 -9.820 1.00 0.00 C ATOM 239 CG ARG A 96 7.759 -13.006 -10.676 1.00 0.00 C ATOM 240 CD ARG A 96 7.584 -12.628 -12.148 1.00 0.00 C ATOM 241 NE ARG A 96 7.207 -13.812 -12.948 1.00 0.00 N ATOM 242 CZ ARG A 96 7.487 -14.040 -14.220 1.00 0.00 C ATOM 243 NH1 ARG A 96 8.136 -13.183 -14.957 1.00 0.00 N ATOM 244 NH2 ARG A 96 7.115 -15.150 -14.786 1.00 0.00 N ATOM 0 H ARG A 96 9.083 -10.281 -7.982 1.00 0.00 H new ATOM 0 HA ARG A 96 8.091 -13.051 -8.059 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.396 -11.130 -9.666 1.00 0.00 H new ATOM 0 HB3 ARG A 96 9.003 -11.268 -10.350 1.00 0.00 H new ATOM 0 HG2 ARG A 96 8.483 -13.816 -10.595 1.00 0.00 H new ATOM 0 HG3 ARG A 96 6.814 -13.383 -10.285 1.00 0.00 H new ATOM 0 HD2 ARG A 96 6.817 -11.859 -12.243 1.00 0.00 H new ATOM 0 HD3 ARG A 96 8.511 -12.203 -12.533 1.00 0.00 H new ATOM 0 HE ARG A 96 6.671 -14.533 -12.465 1.00 0.00 H new ATOM 0 HH11 ARG A 96 8.448 -12.298 -14.556 1.00 0.00 H new ATOM 0 HH12 ARG A 96 8.332 -13.397 -15.935 1.00 0.00 H new ATOM 0 HH21 ARG A 96 6.604 -15.850 -14.248 1.00 0.00 H new ATOM 0 HH22 ARG A 96 7.334 -15.320 -15.768 1.00 0.00 H new ATOM 258 N TRP A 97 10.519 -13.730 -7.514 1.00 0.00 N ATOM 259 CA TRP A 97 11.827 -14.404 -7.436 1.00 0.00 C ATOM 260 C TRP A 97 12.067 -15.482 -8.509 1.00 0.00 C ATOM 261 O TRP A 97 13.194 -15.649 -8.982 1.00 0.00 O ATOM 262 CB TRP A 97 11.999 -15.029 -6.047 1.00 0.00 C ATOM 263 CG TRP A 97 13.402 -15.440 -5.712 1.00 0.00 C ATOM 264 CD1 TRP A 97 13.847 -16.705 -5.528 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.560 -14.579 -5.487 1.00 0.00 C ATOM 266 NE1 TRP A 97 15.187 -16.683 -5.186 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.668 -15.392 -5.100 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.778 -13.187 -5.552 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.904 -14.839 -4.732 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.997 -12.622 -5.131 1.00 0.00 C ATOM 271 CH2 TRP A 97 17.045 -13.447 -4.692 1.00 0.00 C ATOM 0 H TRP A 97 9.937 -13.873 -6.689 1.00 0.00 H new ATOM 0 HA TRP A 97 12.568 -13.626 -7.623 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.656 -14.316 -5.298 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.352 -15.903 -5.975 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.247 -17.597 -5.632 1.00 0.00 H new ATOM 0 HE1 TRP A 97 15.750 -17.517 -5.018 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.997 -12.544 -5.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.737 -15.480 -4.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 16.126 -11.550 -5.146 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.960 -13.007 -4.323 1.00 0.00 H new ATOM 282 N THR A 98 11.036 -16.252 -8.881 1.00 0.00 N ATOM 283 CA THR A 98 11.149 -17.388 -9.825 1.00 0.00 C ATOM 284 C THR A 98 9.832 -17.723 -10.549 1.00 0.00 C ATOM 285 O THR A 98 9.862 -18.175 -11.695 1.00 0.00 O ATOM 286 CB THR A 98 11.647 -18.648 -9.083 1.00 0.00 C ATOM 287 OG1 THR A 98 12.847 -18.385 -8.383 1.00 0.00 O ATOM 288 CG2 THR A 98 11.970 -19.818 -10.010 1.00 0.00 C ATOM 0 H THR A 98 10.087 -16.108 -8.535 1.00 0.00 H new ATOM 0 HA THR A 98 11.865 -17.075 -10.585 1.00 0.00 H new ATOM 0 HB THR A 98 10.822 -18.911 -8.421 1.00 0.00 H new ATOM 0 HG1 THR A 98 13.141 -19.198 -7.920 1.00 0.00 H new ATOM 0 HG21 THR A 98 12.313 -20.667 -9.419 1.00 0.00 H new ATOM 0 HG22 THR A 98 11.075 -20.101 -10.565 1.00 0.00 H new ATOM 0 HG23 THR A 98 12.752 -19.523 -10.709 1.00 0.00 H new ATOM 296 N ASP A 99 8.673 -17.467 -9.933 1.00 0.00 N ATOM 297 CA ASP A 99 7.342 -17.838 -10.444 1.00 0.00 C ATOM 298 C ASP A 99 6.326 -16.693 -10.277 1.00 0.00 C ATOM 299 O ASP A 99 6.540 -15.766 -9.494 1.00 0.00 O ATOM 300 CB ASP A 99 6.843 -19.093 -9.706 1.00 0.00 C ATOM 301 CG ASP A 99 7.628 -20.355 -10.095 1.00 0.00 C ATOM 302 OD1 ASP A 99 7.346 -20.925 -11.178 1.00 0.00 O ATOM 303 OD2 ASP A 99 8.502 -20.797 -9.312 1.00 0.00 O ATOM 0 H ASP A 99 8.630 -16.981 -9.037 1.00 0.00 H new ATOM 0 HA ASP A 99 7.434 -18.043 -11.511 1.00 0.00 H new ATOM 0 HB2 ASP A 99 6.925 -18.935 -8.631 1.00 0.00 H new ATOM 0 HB3 ASP A 99 5.786 -19.244 -9.926 1.00 0.00 H new ATOM 308 N CYS A 100 5.201 -16.765 -11.000 1.00 0.00 N ATOM 309 CA CYS A 100 4.116 -15.770 -10.971 1.00 0.00 C ATOM 310 C CYS A 100 3.472 -15.568 -9.582 1.00 0.00 C ATOM 311 O CYS A 100 2.851 -14.530 -9.339 1.00 0.00 O ATOM 312 CB CYS A 100 3.056 -16.168 -12.009 1.00 0.00 C ATOM 313 SG CYS A 100 3.768 -16.145 -13.684 1.00 0.00 S ATOM 0 H CYS A 100 5.013 -17.537 -11.639 1.00 0.00 H new ATOM 0 HA CYS A 100 4.560 -14.805 -11.216 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.673 -17.163 -11.784 1.00 0.00 H new ATOM 0 HB3 CYS A 100 2.211 -15.482 -11.957 1.00 0.00 H new ATOM 0 HG CYS A 100 2.858 -16.486 -14.547 1.00 0.00 H new ATOM 319 N ARG A 101 3.620 -16.536 -8.664 1.00 0.00 N ATOM 320 CA ARG A 101 3.282 -16.387 -7.240 1.00 0.00 C ATOM 321 C ARG A 101 4.342 -15.508 -6.567 1.00 0.00 C ATOM 322 O ARG A 101 5.409 -15.997 -6.202 1.00 0.00 O ATOM 323 CB ARG A 101 3.197 -17.764 -6.556 1.00 0.00 C ATOM 324 CG ARG A 101 1.943 -18.551 -6.966 1.00 0.00 C ATOM 325 CD ARG A 101 1.900 -19.898 -6.233 1.00 0.00 C ATOM 326 NE ARG A 101 0.646 -20.630 -6.506 1.00 0.00 N ATOM 327 CZ ARG A 101 -0.494 -20.542 -5.842 1.00 0.00 C ATOM 328 NH1 ARG A 101 -0.656 -19.737 -4.827 1.00 0.00 N ATOM 329 NH2 ARG A 101 -1.513 -21.274 -6.187 1.00 0.00 N ATOM 0 H ARG A 101 3.984 -17.460 -8.895 1.00 0.00 H new ATOM 0 HA ARG A 101 2.306 -15.911 -7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 101 4.084 -18.345 -6.807 1.00 0.00 H new ATOM 0 HB3 ARG A 101 3.199 -17.629 -5.474 1.00 0.00 H new ATOM 0 HG2 ARG A 101 1.049 -17.973 -6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 101 1.944 -18.715 -8.044 1.00 0.00 H new ATOM 0 HD2 ARG A 101 2.751 -20.507 -6.540 1.00 0.00 H new ATOM 0 HD3 ARG A 101 1.998 -19.732 -5.160 1.00 0.00 H new ATOM 0 HE ARG A 101 0.661 -21.276 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 101 0.114 -19.144 -4.518 1.00 0.00 H new ATOM 0 HH12 ARG A 101 -1.553 -19.701 -4.343 1.00 0.00 H new ATOM 0 HH21 ARG A 101 -1.435 -21.919 -6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 101 -2.390 -21.202 -5.671 1.00 0.00 H new ATOM 343 N TYR A 102 4.067 -14.210 -6.433 1.00 0.00 N ATOM 344 CA TYR A 102 4.943 -13.267 -5.725 1.00 0.00 C ATOM 345 C TYR A 102 5.226 -13.735 -4.284 1.00 0.00 C ATOM 346 O TYR A 102 4.334 -14.257 -3.605 1.00 0.00 O ATOM 347 CB TYR A 102 4.319 -11.862 -5.719 1.00 0.00 C ATOM 348 CG TYR A 102 4.045 -11.263 -7.089 1.00 0.00 C ATOM 349 CD1 TYR A 102 2.812 -11.496 -7.731 1.00 0.00 C ATOM 350 CD2 TYR A 102 5.021 -10.463 -7.719 1.00 0.00 C ATOM 351 CE1 TYR A 102 2.568 -10.965 -9.013 1.00 0.00 C ATOM 352 CE2 TYR A 102 4.776 -9.920 -8.995 1.00 0.00 C ATOM 353 CZ TYR A 102 3.555 -10.183 -9.652 1.00 0.00 C ATOM 354 OH TYR A 102 3.328 -9.665 -10.889 1.00 0.00 O ATOM 0 H TYR A 102 3.225 -13.778 -6.814 1.00 0.00 H new ATOM 0 HA TYR A 102 5.894 -13.230 -6.256 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.381 -11.902 -5.165 1.00 0.00 H new ATOM 0 HB3 TYR A 102 4.983 -11.191 -5.174 1.00 0.00 H new ATOM 0 HD1 TYR A 102 2.052 -12.084 -7.238 1.00 0.00 H new ATOM 0 HD2 TYR A 102 5.959 -10.266 -7.221 1.00 0.00 H new ATOM 0 HE1 TYR A 102 1.627 -11.156 -9.507 1.00 0.00 H new ATOM 0 HE2 TYR A 102 5.523 -9.302 -9.471 1.00 0.00 H new ATOM 0 HH TYR A 102 4.112 -9.153 -11.178 1.00 0.00 H new ATOM 364 N TYR A 103 6.449 -13.509 -3.800 1.00 0.00 N ATOM 365 CA TYR A 103 6.937 -13.975 -2.496 1.00 0.00 C ATOM 366 C TYR A 103 7.401 -12.801 -1.614 1.00 0.00 C ATOM 367 O TYR A 103 7.841 -11.777 -2.149 1.00 0.00 O ATOM 368 CB TYR A 103 8.091 -14.967 -2.714 1.00 0.00 C ATOM 369 CG TYR A 103 7.722 -16.242 -3.451 1.00 0.00 C ATOM 370 CD1 TYR A 103 6.808 -17.150 -2.877 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.302 -16.526 -4.704 1.00 0.00 C ATOM 372 CE1 TYR A 103 6.457 -18.329 -3.565 1.00 0.00 C ATOM 373 CE2 TYR A 103 7.959 -17.706 -5.392 1.00 0.00 C ATOM 374 CZ TYR A 103 7.029 -18.606 -4.827 1.00 0.00 C ATOM 375 OH TYR A 103 6.689 -19.742 -5.494 1.00 0.00 O ATOM 0 H TYR A 103 7.150 -12.981 -4.319 1.00 0.00 H new ATOM 0 HA TYR A 103 6.117 -14.470 -1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 103 8.882 -14.462 -3.269 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.505 -15.236 -1.742 1.00 0.00 H new ATOM 0 HD1 TYR A 103 6.377 -16.942 -1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 103 9.011 -15.837 -5.138 1.00 0.00 H new ATOM 0 HE1 TYR A 103 5.751 -19.020 -3.128 1.00 0.00 H new ATOM 0 HE2 TYR A 103 8.407 -17.922 -6.351 1.00 0.00 H new ATOM 0 HH TYR A 103 7.172 -19.778 -6.346 1.00 0.00 H new ATOM 385 N PRO A 104 7.312 -12.920 -0.273 1.00 0.00 N ATOM 386 CA PRO A 104 7.675 -11.841 0.639 1.00 0.00 C ATOM 387 C PRO A 104 9.196 -11.632 0.715 1.00 0.00 C ATOM 388 O PRO A 104 9.978 -12.582 0.827 1.00 0.00 O ATOM 389 CB PRO A 104 7.086 -12.234 1.998 1.00 0.00 C ATOM 390 CG PRO A 104 7.055 -13.760 1.947 1.00 0.00 C ATOM 391 CD PRO A 104 6.778 -14.054 0.472 1.00 0.00 C ATOM 0 HA PRO A 104 7.279 -10.886 0.294 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.702 -11.873 2.822 1.00 0.00 H new ATOM 0 HB3 PRO A 104 6.089 -11.817 2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 104 8.000 -14.193 2.273 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.277 -14.169 2.592 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.257 -14.983 0.163 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.709 -14.170 0.292 1.00 0.00 H new ATOM 399 N ALA A 105 9.597 -10.363 0.717 1.00 0.00 N ATOM 400 CA ALA A 105 10.972 -9.897 0.880 1.00 0.00 C ATOM 401 C ALA A 105 11.012 -8.550 1.621 1.00 0.00 C ATOM 402 O ALA A 105 9.990 -7.871 1.737 1.00 0.00 O ATOM 403 CB ALA A 105 11.602 -9.762 -0.514 1.00 0.00 C ATOM 0 H ALA A 105 8.939 -9.593 0.599 1.00 0.00 H new ATOM 0 HA ALA A 105 11.534 -10.614 1.478 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.631 -9.415 -0.416 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.592 -10.731 -1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 105 11.031 -9.044 -1.103 1.00 0.00 H new ATOM 409 N LYS A 106 12.200 -8.136 2.070 1.00 0.00 N ATOM 410 CA LYS A 106 12.483 -6.794 2.606 1.00 0.00 C ATOM 411 C LYS A 106 13.430 -6.047 1.670 1.00 0.00 C ATOM 412 O LYS A 106 14.349 -6.645 1.106 1.00 0.00 O ATOM 413 CB LYS A 106 13.097 -6.888 4.013 1.00 0.00 C ATOM 414 CG LYS A 106 12.048 -7.258 5.066 1.00 0.00 C ATOM 415 CD LYS A 106 12.664 -7.308 6.470 1.00 0.00 C ATOM 416 CE LYS A 106 11.580 -7.633 7.503 1.00 0.00 C ATOM 417 NZ LYS A 106 12.140 -7.696 8.878 1.00 0.00 N ATOM 0 H LYS A 106 13.020 -8.742 2.072 1.00 0.00 H new ATOM 0 HA LYS A 106 11.544 -6.245 2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 106 13.892 -7.634 4.014 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.554 -5.934 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 106 11.238 -6.529 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 106 11.611 -8.227 4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 106 13.450 -8.062 6.505 1.00 0.00 H new ATOM 0 HD3 LYS A 106 13.129 -6.351 6.707 1.00 0.00 H new ATOM 0 HE2 LYS A 106 10.798 -6.875 7.462 1.00 0.00 H new ATOM 0 HE3 LYS A 106 11.113 -8.586 7.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 11.380 -7.918 9.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 12.869 -8.436 8.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 12.563 -6.778 9.123 1.00 0.00 H new ATOM 431 N ILE A 107 13.213 -4.743 1.511 1.00 0.00 N ATOM 432 CA ILE A 107 14.079 -3.858 0.718 1.00 0.00 C ATOM 433 C ILE A 107 15.393 -3.619 1.475 1.00 0.00 C ATOM 434 O ILE A 107 15.388 -3.086 2.585 1.00 0.00 O ATOM 435 CB ILE A 107 13.359 -2.526 0.408 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.033 -2.747 -0.363 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.288 -1.611 -0.409 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.098 -1.532 -0.316 1.00 0.00 C ATOM 0 H ILE A 107 12.420 -4.260 1.934 1.00 0.00 H new ATOM 0 HA ILE A 107 14.307 -4.334 -0.235 1.00 0.00 H new ATOM 0 HB ILE A 107 13.113 -2.055 1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.260 -2.983 -1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.517 -3.611 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.777 -0.673 -0.625 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.193 -1.407 0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.553 -2.104 -1.344 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.188 -1.751 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.843 -1.309 0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.598 -0.671 -0.760 1.00 0.00 H new ATOM 450 N GLU A 108 16.523 -3.983 0.873 1.00 0.00 N ATOM 451 CA GLU A 108 17.864 -3.758 1.431 1.00 0.00 C ATOM 452 C GLU A 108 18.490 -2.438 0.949 1.00 0.00 C ATOM 453 O GLU A 108 19.239 -1.807 1.699 1.00 0.00 O ATOM 454 CB GLU A 108 18.787 -4.926 1.051 1.00 0.00 C ATOM 455 CG GLU A 108 18.398 -6.259 1.705 1.00 0.00 C ATOM 456 CD GLU A 108 18.459 -6.192 3.244 1.00 0.00 C ATOM 457 OE1 GLU A 108 19.562 -5.965 3.799 1.00 0.00 O ATOM 458 OE2 GLU A 108 17.407 -6.352 3.908 1.00 0.00 O ATOM 0 H GLU A 108 16.538 -4.451 -0.033 1.00 0.00 H new ATOM 0 HA GLU A 108 17.754 -3.694 2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.778 -5.047 -0.032 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.809 -4.677 1.335 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.390 -6.534 1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 108 19.066 -7.044 1.350 1.00 0.00 H new ATOM 465 N ALA A 109 18.170 -1.999 -0.277 1.00 0.00 N ATOM 466 CA ALA A 109 18.619 -0.724 -0.842 1.00 0.00 C ATOM 467 C ALA A 109 17.694 -0.221 -1.969 1.00 0.00 C ATOM 468 O ALA A 109 16.980 -0.996 -2.611 1.00 0.00 O ATOM 469 CB ALA A 109 20.058 -0.878 -1.360 1.00 0.00 C ATOM 0 H ALA A 109 17.580 -2.533 -0.914 1.00 0.00 H new ATOM 0 HA ALA A 109 18.584 0.024 -0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.396 0.069 -1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.713 -1.163 -0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 109 20.087 -1.649 -2.130 1.00 0.00 H new ATOM 475 N ILE A 110 17.754 1.089 -2.228 1.00 0.00 N ATOM 476 CA ILE A 110 16.944 1.827 -3.213 1.00 0.00 C ATOM 477 C ILE A 110 17.875 2.762 -4.005 1.00 0.00 C ATOM 478 O ILE A 110 18.810 3.339 -3.440 1.00 0.00 O ATOM 479 CB ILE A 110 15.820 2.623 -2.493 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.886 1.679 -1.696 1.00 0.00 C ATOM 481 CG2 ILE A 110 15.013 3.473 -3.496 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.768 2.369 -0.904 1.00 0.00 C ATOM 0 H ILE A 110 18.403 1.700 -1.731 1.00 0.00 H new ATOM 0 HA ILE A 110 16.461 1.135 -3.903 1.00 0.00 H new ATOM 0 HB ILE A 110 16.297 3.299 -1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.432 0.973 -2.392 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.493 1.097 -1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.233 4.019 -2.965 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.678 4.180 -3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.556 2.821 -4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 110 13.174 1.618 -0.384 1.00 0.00 H new ATOM 0 HD12 ILE A 110 14.206 3.053 -0.177 1.00 0.00 H new ATOM 0 HD13 ILE A 110 13.129 2.927 -1.588 1.00 0.00 H new ATOM 566 N PHE A 116 16.418 -2.082 -7.192 1.00 0.00 N ATOM 567 CA PHE A 116 15.990 -2.338 -5.815 1.00 0.00 C ATOM 568 C PHE A 116 16.600 -3.652 -5.315 1.00 0.00 C ATOM 569 O PHE A 116 16.199 -4.742 -5.735 1.00 0.00 O ATOM 570 CB PHE A 116 14.457 -2.392 -5.748 1.00 0.00 C ATOM 571 CG PHE A 116 13.747 -1.080 -6.026 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.433 -0.710 -7.349 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.376 -0.242 -4.958 1.00 0.00 C ATOM 574 CE1 PHE A 116 12.762 0.501 -7.601 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.697 0.963 -5.209 1.00 0.00 C ATOM 576 CZ PHE A 116 12.394 1.338 -6.531 1.00 0.00 C ATOM 0 HA PHE A 116 16.337 -1.529 -5.172 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.105 -3.135 -6.464 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.166 -2.741 -4.757 1.00 0.00 H new ATOM 0 HD1 PHE A 116 13.707 -1.356 -8.170 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.613 -0.525 -3.943 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.529 0.788 -8.616 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.408 1.601 -4.387 1.00 0.00 H new ATOM 0 HZ PHE A 116 11.879 2.268 -6.724 1.00 0.00 H new ATOM 586 N THR A 117 17.596 -3.556 -4.432 1.00 0.00 N ATOM 587 CA THR A 117 18.174 -4.713 -3.730 1.00 0.00 C ATOM 588 C THR A 117 17.183 -5.221 -2.680 1.00 0.00 C ATOM 589 O THR A 117 16.613 -4.428 -1.927 1.00 0.00 O ATOM 590 CB THR A 117 19.504 -4.345 -3.051 1.00 0.00 C ATOM 591 OG1 THR A 117 20.340 -3.624 -3.935 1.00 0.00 O ATOM 592 CG2 THR A 117 20.299 -5.572 -2.606 1.00 0.00 C ATOM 0 H THR A 117 18.030 -2.668 -4.179 1.00 0.00 H new ATOM 0 HA THR A 117 18.372 -5.495 -4.463 1.00 0.00 H new ATOM 0 HB THR A 117 19.228 -3.748 -2.182 1.00 0.00 H new ATOM 0 HG1 THR A 117 21.179 -3.399 -3.481 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.228 -5.252 -2.134 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.709 -6.149 -1.893 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.528 -6.191 -3.473 1.00 0.00 H new ATOM 600 N VAL A 118 16.983 -6.537 -2.607 1.00 0.00 N ATOM 601 CA VAL A 118 15.950 -7.191 -1.785 1.00 0.00 C ATOM 602 C VAL A 118 16.450 -8.510 -1.189 1.00 0.00 C ATOM 603 O VAL A 118 17.222 -9.241 -1.815 1.00 0.00 O ATOM 604 CB VAL A 118 14.655 -7.455 -2.591 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.790 -6.196 -2.705 1.00 0.00 C ATOM 606 CG2 VAL A 118 14.903 -7.997 -4.009 1.00 0.00 C ATOM 0 H VAL A 118 17.550 -7.203 -3.132 1.00 0.00 H new ATOM 0 HA VAL A 118 15.725 -6.499 -0.974 1.00 0.00 H new ATOM 0 HB VAL A 118 14.135 -8.224 -2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 118 12.891 -6.423 -3.278 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.509 -5.856 -1.708 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.354 -5.412 -3.210 1.00 0.00 H new ATOM 0 HG21 VAL A 118 13.948 -8.156 -4.510 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.494 -7.277 -4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.443 -8.942 -3.948 1.00 0.00 H new ATOM 616 N GLN A 119 15.962 -8.830 0.011 1.00 0.00 N ATOM 617 CA GLN A 119 16.271 -10.052 0.758 1.00 0.00 C ATOM 618 C GLN A 119 14.977 -10.808 1.083 1.00 0.00 C ATOM 619 O GLN A 119 14.099 -10.291 1.776 1.00 0.00 O ATOM 620 CB GLN A 119 17.065 -9.697 2.027 1.00 0.00 C ATOM 621 CG GLN A 119 17.391 -10.935 2.882 1.00 0.00 C ATOM 622 CD GLN A 119 18.256 -10.607 4.099 1.00 0.00 C ATOM 623 OE1 GLN A 119 19.261 -9.909 4.027 1.00 0.00 O ATOM 624 NE2 GLN A 119 17.905 -11.096 5.271 1.00 0.00 N ATOM 0 H GLN A 119 15.314 -8.220 0.510 1.00 0.00 H new ATOM 0 HA GLN A 119 16.892 -10.711 0.151 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.993 -9.200 1.744 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.492 -8.987 2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.461 -11.394 3.217 1.00 0.00 H new ATOM 0 HG3 GLN A 119 17.906 -11.671 2.265 1.00 0.00 H new ATOM 0 HE21 GLN A 119 17.072 -11.679 5.352 1.00 0.00 H new ATOM 0 HE22 GLN A 119 18.466 -10.892 6.098 1.00 0.00 H new ATOM 633 N PHE A 120 14.861 -12.032 0.568 1.00 0.00 N ATOM 634 CA PHE A 120 13.692 -12.902 0.737 1.00 0.00 C ATOM 635 C PHE A 120 13.770 -13.720 2.036 1.00 0.00 C ATOM 636 O PHE A 120 14.800 -13.742 2.716 1.00 0.00 O ATOM 637 CB PHE A 120 13.555 -13.797 -0.508 1.00 0.00 C ATOM 638 CG PHE A 120 13.038 -13.050 -1.725 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.864 -12.127 -2.396 1.00 0.00 C ATOM 640 CD2 PHE A 120 11.710 -13.238 -2.162 1.00 0.00 C ATOM 641 CE1 PHE A 120 13.368 -11.398 -3.489 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.226 -12.527 -3.275 1.00 0.00 C ATOM 643 CZ PHE A 120 12.064 -11.625 -3.951 1.00 0.00 C ATOM 0 H PHE A 120 15.597 -12.460 0.006 1.00 0.00 H new ATOM 0 HA PHE A 120 12.796 -12.288 0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.526 -14.234 -0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 120 12.880 -14.623 -0.282 1.00 0.00 H new ATOM 0 HD1 PHE A 120 14.883 -11.979 -2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.064 -13.929 -1.641 1.00 0.00 H new ATOM 0 HE1 PHE A 120 13.992 -10.662 -3.974 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.210 -12.675 -3.610 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.704 -11.106 -4.827 1.00 0.00 H new ATOM 653 N TYR A 121 12.686 -14.425 2.377 1.00 0.00 N ATOM 654 CA TYR A 121 12.598 -15.292 3.563 1.00 0.00 C ATOM 655 C TYR A 121 13.660 -16.416 3.620 1.00 0.00 C ATOM 656 O TYR A 121 13.981 -16.908 4.703 1.00 0.00 O ATOM 657 CB TYR A 121 11.174 -15.860 3.671 1.00 0.00 C ATOM 658 CG TYR A 121 10.785 -16.841 2.576 1.00 0.00 C ATOM 659 CD1 TYR A 121 11.054 -18.215 2.741 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.153 -16.386 1.401 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.702 -19.133 1.732 1.00 0.00 C ATOM 662 CE2 TYR A 121 9.796 -17.303 0.393 1.00 0.00 C ATOM 663 CZ TYR A 121 10.072 -18.677 0.553 1.00 0.00 C ATOM 664 OH TYR A 121 9.719 -19.557 -0.423 1.00 0.00 O ATOM 0 H TYR A 121 11.827 -14.410 1.827 1.00 0.00 H new ATOM 0 HA TYR A 121 12.821 -14.666 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 121 11.070 -16.357 4.636 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.467 -15.030 3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 121 11.532 -18.565 3.644 1.00 0.00 H new ATOM 0 HD2 TYR A 121 9.942 -15.334 1.274 1.00 0.00 H new ATOM 0 HE1 TYR A 121 10.914 -20.184 1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 121 9.309 -16.953 -0.505 1.00 0.00 H new ATOM 0 HH TYR A 121 9.296 -19.073 -1.163 1.00 0.00 H new ATOM 674 N ASP A 122 14.243 -16.801 2.477 1.00 0.00 N ATOM 675 CA ASP A 122 15.386 -17.726 2.383 1.00 0.00 C ATOM 676 C ASP A 122 16.724 -17.132 2.888 1.00 0.00 C ATOM 677 O ASP A 122 17.691 -17.871 3.092 1.00 0.00 O ATOM 678 CB ASP A 122 15.545 -18.179 0.921 1.00 0.00 C ATOM 679 CG ASP A 122 14.444 -19.155 0.479 1.00 0.00 C ATOM 680 OD1 ASP A 122 14.363 -20.274 1.043 1.00 0.00 O ATOM 681 OD2 ASP A 122 13.687 -18.824 -0.465 1.00 0.00 O ATOM 0 H ASP A 122 13.926 -16.470 1.566 1.00 0.00 H new ATOM 0 HA ASP A 122 15.161 -18.566 3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 122 15.532 -17.304 0.271 1.00 0.00 H new ATOM 0 HB3 ASP A 122 16.518 -18.655 0.796 1.00 0.00 H new ATOM 686 N GLY A 123 16.806 -15.809 3.081 1.00 0.00 N ATOM 687 CA GLY A 123 17.989 -15.086 3.576 1.00 0.00 C ATOM 688 C GLY A 123 18.950 -14.592 2.482 1.00 0.00 C ATOM 689 O GLY A 123 19.783 -13.722 2.745 1.00 0.00 O ATOM 0 H GLY A 123 16.020 -15.187 2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.655 -14.228 4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.538 -15.739 4.254 1.00 0.00 H new ATOM 693 N VAL A 124 18.835 -15.120 1.259 1.00 0.00 N ATOM 694 CA VAL A 124 19.584 -14.690 0.061 1.00 0.00 C ATOM 695 C VAL A 124 19.241 -13.249 -0.357 1.00 0.00 C ATOM 696 O VAL A 124 18.104 -12.800 -0.185 1.00 0.00 O ATOM 697 CB VAL A 124 19.339 -15.694 -1.089 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.871 -15.769 -1.530 1.00 0.00 C ATOM 699 CG2 VAL A 124 20.212 -15.419 -2.320 1.00 0.00 C ATOM 0 H VAL A 124 18.194 -15.889 1.063 1.00 0.00 H new ATOM 0 HA VAL A 124 20.646 -14.685 0.305 1.00 0.00 H new ATOM 0 HB VAL A 124 19.622 -16.656 -0.662 1.00 0.00 H new ATOM 0 HG11 VAL A 124 17.771 -16.492 -2.340 1.00 0.00 H new ATOM 0 HG12 VAL A 124 17.253 -16.080 -0.687 1.00 0.00 H new ATOM 0 HG13 VAL A 124 17.545 -14.789 -1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.994 -16.157 -3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.999 -14.420 -2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 124 21.264 -15.484 -2.042 1.00 0.00 H new ATOM 709 N ILE A 125 20.215 -12.537 -0.938 1.00 0.00 N ATOM 710 CA ILE A 125 20.105 -11.138 -1.377 1.00 0.00 C ATOM 711 C ILE A 125 20.512 -11.007 -2.854 1.00 0.00 C ATOM 712 O ILE A 125 21.629 -11.372 -3.233 1.00 0.00 O ATOM 713 CB ILE A 125 20.968 -10.191 -0.503 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.845 -10.440 1.017 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.567 -8.734 -0.798 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.905 -11.399 1.576 1.00 0.00 C ATOM 0 H ILE A 125 21.136 -12.934 -1.123 1.00 0.00 H new ATOM 0 HA ILE A 125 19.063 -10.841 -1.262 1.00 0.00 H new ATOM 0 HB ILE A 125 22.006 -10.393 -0.768 1.00 0.00 H new ATOM 0 HG12 ILE A 125 20.920 -9.486 1.539 1.00 0.00 H new ATOM 0 HG13 ILE A 125 19.855 -10.843 1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.169 -8.060 -0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 125 20.736 -8.517 -1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.512 -8.592 -0.563 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.754 -11.524 2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 125 21.817 -12.367 1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 125 22.898 -10.989 1.395 1.00 0.00 H new ATOM 728 N ARG A 126 19.610 -10.453 -3.673 1.00 0.00 N ATOM 729 CA ARG A 126 19.810 -10.042 -5.082 1.00 0.00 C ATOM 730 C ARG A 126 19.026 -8.738 -5.338 1.00 0.00 C ATOM 731 O ARG A 126 18.654 -8.050 -4.387 1.00 0.00 O ATOM 732 CB ARG A 126 19.400 -11.185 -6.048 1.00 0.00 C ATOM 733 CG ARG A 126 20.235 -12.477 -5.969 1.00 0.00 C ATOM 734 CD ARG A 126 21.691 -12.316 -6.434 1.00 0.00 C ATOM 735 NE ARG A 126 21.793 -11.985 -7.872 1.00 0.00 N ATOM 736 CZ ARG A 126 21.691 -12.818 -8.894 1.00 0.00 C ATOM 737 NH1 ARG A 126 21.485 -14.098 -8.738 1.00 0.00 N ATOM 738 NH2 ARG A 126 21.792 -12.377 -10.114 1.00 0.00 N ATOM 0 H ARG A 126 18.659 -10.265 -3.357 1.00 0.00 H new ATOM 0 HA ARG A 126 20.865 -9.846 -5.271 1.00 0.00 H new ATOM 0 HB2 ARG A 126 18.358 -11.439 -5.855 1.00 0.00 H new ATOM 0 HB3 ARG A 126 19.452 -10.806 -7.069 1.00 0.00 H new ATOM 0 HG2 ARG A 126 20.232 -12.836 -4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 126 19.754 -13.244 -6.576 1.00 0.00 H new ATOM 0 HD2 ARG A 126 22.171 -11.532 -5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 126 22.236 -13.239 -6.237 1.00 0.00 H new ATOM 0 HE ARG A 126 21.961 -11.005 -8.101 1.00 0.00 H new ATOM 0 HH11 ARG A 126 21.397 -14.490 -7.800 1.00 0.00 H new ATOM 0 HH12 ARG A 126 21.413 -14.706 -9.554 1.00 0.00 H new ATOM 0 HH21 ARG A 126 21.951 -11.384 -10.286 1.00 0.00 H new ATOM 0 HH22 ARG A 126 21.713 -13.024 -10.898 1.00 0.00 H new ATOM 752 N CYS A 127 18.768 -8.375 -6.593 1.00 0.00 N ATOM 753 CA CYS A 127 17.964 -7.203 -6.962 1.00 0.00 C ATOM 754 C CYS A 127 16.959 -7.509 -8.084 1.00 0.00 C ATOM 755 O CYS A 127 17.167 -8.419 -8.892 1.00 0.00 O ATOM 756 CB CYS A 127 18.902 -6.039 -7.334 1.00 0.00 C ATOM 757 SG CYS A 127 19.992 -6.479 -8.723 1.00 0.00 S ATOM 0 H CYS A 127 19.116 -8.894 -7.399 1.00 0.00 H new ATOM 0 HA CYS A 127 17.363 -6.914 -6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 127 18.310 -5.163 -7.598 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.506 -5.766 -6.469 1.00 0.00 H new ATOM 0 HG CYS A 127 20.763 -5.471 -9.005 1.00 0.00 H new ATOM 763 N LEU A 128 15.877 -6.726 -8.144 1.00 0.00 N ATOM 764 CA LEU A 128 14.788 -6.856 -9.121 1.00 0.00 C ATOM 765 C LEU A 128 14.269 -5.474 -9.564 1.00 0.00 C ATOM 766 O LEU A 128 14.290 -4.505 -8.799 1.00 0.00 O ATOM 767 CB LEU A 128 13.640 -7.689 -8.504 1.00 0.00 C ATOM 768 CG LEU A 128 13.870 -9.212 -8.422 1.00 0.00 C ATOM 769 CD1 LEU A 128 12.719 -9.860 -7.649 1.00 0.00 C ATOM 770 CD2 LEU A 128 13.934 -9.866 -9.804 1.00 0.00 C ATOM 0 H LEU A 128 15.729 -5.957 -7.491 1.00 0.00 H new ATOM 0 HA LEU A 128 15.172 -7.364 -10.005 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.450 -7.317 -7.497 1.00 0.00 H new ATOM 0 HB3 LEU A 128 12.736 -7.510 -9.086 1.00 0.00 H new ATOM 0 HG LEU A 128 14.826 -9.364 -7.920 1.00 0.00 H new ATOM 0 HD11 LEU A 128 12.881 -10.936 -7.590 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.677 -9.444 -6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 128 11.778 -9.662 -8.163 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.097 -10.938 -9.692 1.00 0.00 H new ATOM 0 HD22 LEU A 128 12.995 -9.695 -10.331 1.00 0.00 H new ATOM 0 HD23 LEU A 128 14.755 -9.432 -10.374 1.00 0.00 H new ATOM 782 N LYS A 129 13.780 -5.397 -10.807 1.00 0.00 N ATOM 783 CA LYS A 129 13.132 -4.203 -11.380 1.00 0.00 C ATOM 784 C LYS A 129 11.778 -3.928 -10.712 1.00 0.00 C ATOM 785 O LYS A 129 11.131 -4.848 -10.207 1.00 0.00 O ATOM 786 CB LYS A 129 12.937 -4.398 -12.897 1.00 0.00 C ATOM 787 CG LYS A 129 14.272 -4.527 -13.650 1.00 0.00 C ATOM 788 CD LYS A 129 14.092 -4.608 -15.174 1.00 0.00 C ATOM 789 CE LYS A 129 13.359 -5.885 -15.609 1.00 0.00 C ATOM 790 NZ LYS A 129 13.272 -5.979 -17.090 1.00 0.00 N ATOM 0 H LYS A 129 13.823 -6.179 -11.461 1.00 0.00 H new ATOM 0 HA LYS A 129 13.778 -3.344 -11.198 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.337 -5.291 -13.071 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.376 -3.554 -13.300 1.00 0.00 H new ATOM 0 HG2 LYS A 129 14.904 -3.672 -13.409 1.00 0.00 H new ATOM 0 HG3 LYS A 129 14.795 -5.418 -13.303 1.00 0.00 H new ATOM 0 HD2 LYS A 129 13.534 -3.737 -15.518 1.00 0.00 H new ATOM 0 HD3 LYS A 129 15.069 -4.571 -15.655 1.00 0.00 H new ATOM 0 HE2 LYS A 129 13.881 -6.758 -15.217 1.00 0.00 H new ATOM 0 HE3 LYS A 129 12.356 -5.895 -15.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 12.772 -6.852 -17.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 12.753 -5.157 -17.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 14.230 -5.994 -17.494 1.00 0.00 H new ATOM 804 N ARG A 130 11.277 -2.689 -10.812 1.00 0.00 N ATOM 805 CA ARG A 130 9.909 -2.316 -10.388 1.00 0.00 C ATOM 806 C ARG A 130 8.786 -3.102 -11.087 1.00 0.00 C ATOM 807 O ARG A 130 7.682 -3.202 -10.559 1.00 0.00 O ATOM 808 CB ARG A 130 9.704 -0.802 -10.507 1.00 0.00 C ATOM 809 CG ARG A 130 9.624 -0.283 -11.950 1.00 0.00 C ATOM 810 CD ARG A 130 9.292 1.206 -11.894 1.00 0.00 C ATOM 811 NE ARG A 130 9.100 1.771 -13.244 1.00 0.00 N ATOM 812 CZ ARG A 130 8.593 2.956 -13.537 1.00 0.00 C ATOM 813 NH1 ARG A 130 8.220 3.800 -12.616 1.00 0.00 N ATOM 814 NH2 ARG A 130 8.450 3.322 -14.778 1.00 0.00 N ATOM 0 H ARG A 130 11.810 -1.907 -11.192 1.00 0.00 H new ATOM 0 HA ARG A 130 9.831 -2.604 -9.340 1.00 0.00 H new ATOM 0 HB2 ARG A 130 8.787 -0.530 -9.985 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.523 -0.296 -9.997 1.00 0.00 H new ATOM 0 HG2 ARG A 130 10.570 -0.444 -12.467 1.00 0.00 H new ATOM 0 HG3 ARG A 130 8.860 -0.824 -12.508 1.00 0.00 H new ATOM 0 HD2 ARG A 130 8.388 1.356 -11.304 1.00 0.00 H new ATOM 0 HD3 ARG A 130 10.096 1.740 -11.386 1.00 0.00 H new ATOM 0 HE ARG A 130 9.388 1.188 -14.030 1.00 0.00 H new ATOM 0 HH11 ARG A 130 8.315 3.555 -11.631 1.00 0.00 H new ATOM 0 HH12 ARG A 130 7.833 4.706 -12.881 1.00 0.00 H new ATOM 0 HH21 ARG A 130 8.730 2.693 -15.531 1.00 0.00 H new ATOM 0 HH22 ARG A 130 8.058 4.238 -14.998 1.00 0.00 H new ATOM 828 N MET A 131 9.075 -3.699 -12.247 1.00 0.00 N ATOM 829 CA MET A 131 8.185 -4.632 -12.960 1.00 0.00 C ATOM 830 C MET A 131 7.979 -5.973 -12.227 1.00 0.00 C ATOM 831 O MET A 131 7.075 -6.737 -12.575 1.00 0.00 O ATOM 832 CB MET A 131 8.737 -4.898 -14.373 1.00 0.00 C ATOM 833 CG MET A 131 8.940 -3.627 -15.212 1.00 0.00 C ATOM 834 SD MET A 131 7.501 -2.528 -15.384 1.00 0.00 S ATOM 835 CE MET A 131 6.372 -3.597 -16.319 1.00 0.00 C ATOM 0 H MET A 131 9.958 -3.545 -12.733 1.00 0.00 H new ATOM 0 HA MET A 131 7.209 -4.150 -13.009 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.689 -5.421 -14.288 1.00 0.00 H new ATOM 0 HB3 MET A 131 8.054 -5.564 -14.900 1.00 0.00 H new ATOM 0 HG2 MET A 131 9.756 -3.054 -14.771 1.00 0.00 H new ATOM 0 HG3 MET A 131 9.263 -3.925 -16.210 1.00 0.00 H new ATOM 0 HE1 MET A 131 5.446 -3.059 -16.521 1.00 0.00 H new ATOM 0 HE2 MET A 131 6.839 -3.883 -17.262 1.00 0.00 H new ATOM 0 HE3 MET A 131 6.152 -4.492 -15.737 1.00 0.00 H new ATOM 845 N HIS A 132 8.798 -6.258 -11.208 1.00 0.00 N ATOM 846 CA HIS A 132 8.876 -7.534 -10.484 1.00 0.00 C ATOM 847 C HIS A 132 8.834 -7.358 -8.955 1.00 0.00 C ATOM 848 O HIS A 132 9.114 -8.313 -8.229 1.00 0.00 O ATOM 849 CB HIS A 132 10.151 -8.273 -10.937 1.00 0.00 C ATOM 850 CG HIS A 132 10.217 -8.540 -12.424 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.259 -8.152 -13.273 1.00 0.00 N ATOM 852 CD2 HIS A 132 9.261 -9.175 -13.161 1.00 0.00 C ATOM 853 CE1 HIS A 132 10.903 -8.566 -14.502 1.00 0.00 C ATOM 854 NE2 HIS A 132 9.706 -9.176 -14.465 1.00 0.00 N ATOM 0 H HIS A 132 9.459 -5.570 -10.847 1.00 0.00 H new ATOM 0 HA HIS A 132 7.995 -8.128 -10.728 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.021 -7.685 -10.646 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.216 -9.222 -10.405 1.00 0.00 H new ATOM 0 HD2 HIS A 132 8.336 -9.595 -12.794 1.00 0.00 H new ATOM 0 HE1 HIS A 132 11.496 -8.428 -15.394 1.00 0.00 H new ATOM 0 HE2 HIS A 132 9.212 -9.572 -15.265 1.00 0.00 H new ATOM 862 N ILE A 133 8.462 -6.167 -8.464 1.00 0.00 N ATOM 863 CA ILE A 133 8.257 -5.847 -7.037 1.00 0.00 C ATOM 864 C ILE A 133 7.005 -4.967 -6.885 1.00 0.00 C ATOM 865 O ILE A 133 6.826 -4.000 -7.629 1.00 0.00 O ATOM 866 CB ILE A 133 9.469 -5.106 -6.412 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.832 -5.764 -6.724 1.00 0.00 C ATOM 868 CG2 ILE A 133 9.263 -4.990 -4.885 1.00 0.00 C ATOM 869 CD1 ILE A 133 12.025 -4.986 -6.157 1.00 0.00 C ATOM 0 H ILE A 133 8.288 -5.366 -9.071 1.00 0.00 H new ATOM 0 HA ILE A 133 8.137 -6.793 -6.509 1.00 0.00 H new ATOM 0 HB ILE A 133 9.507 -4.118 -6.870 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.841 -6.775 -6.318 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.946 -5.853 -7.804 1.00 0.00 H new ATOM 0 HG21 ILE A 133 10.112 -4.470 -4.442 1.00 0.00 H new ATOM 0 HG22 ILE A 133 8.349 -4.431 -4.683 1.00 0.00 H new ATOM 0 HG23 ILE A 133 9.182 -5.987 -4.452 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.950 -5.502 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 133 12.040 -3.983 -6.582 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.934 -4.919 -5.073 1.00 0.00 H new ATOM 881 N LYS A 134 6.163 -5.267 -5.890 1.00 0.00 N ATOM 882 CA LYS A 134 4.947 -4.519 -5.528 1.00 0.00 C ATOM 883 C LYS A 134 4.778 -4.434 -4.006 1.00 0.00 C ATOM 884 O LYS A 134 5.299 -5.265 -3.260 1.00 0.00 O ATOM 885 CB LYS A 134 3.712 -5.209 -6.142 1.00 0.00 C ATOM 886 CG LYS A 134 3.725 -5.234 -7.682 1.00 0.00 C ATOM 887 CD LYS A 134 2.417 -5.774 -8.278 1.00 0.00 C ATOM 888 CE LYS A 134 2.175 -7.243 -7.911 1.00 0.00 C ATOM 889 NZ LYS A 134 0.916 -7.751 -8.514 1.00 0.00 N ATOM 0 H LYS A 134 6.315 -6.074 -5.285 1.00 0.00 H new ATOM 0 HA LYS A 134 5.043 -3.506 -5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.655 -6.232 -5.770 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.812 -4.696 -5.802 1.00 0.00 H new ATOM 0 HG2 LYS A 134 3.900 -4.225 -8.056 1.00 0.00 H new ATOM 0 HG3 LYS A 134 4.557 -5.850 -8.024 1.00 0.00 H new ATOM 0 HD2 LYS A 134 1.582 -5.170 -7.923 1.00 0.00 H new ATOM 0 HD3 LYS A 134 2.445 -5.672 -9.363 1.00 0.00 H new ATOM 0 HE2 LYS A 134 3.014 -7.848 -8.253 1.00 0.00 H new ATOM 0 HE3 LYS A 134 2.129 -7.346 -6.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 1.036 -8.750 -8.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 0.142 -7.666 -7.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 0.687 -7.193 -9.362 1.00 0.00 H new ATOM 903 N ALA A 135 4.024 -3.441 -3.541 1.00 0.00 N ATOM 904 CA ALA A 135 3.570 -3.362 -2.152 1.00 0.00 C ATOM 905 C ALA A 135 2.501 -4.446 -1.854 1.00 0.00 C ATOM 906 O ALA A 135 2.036 -5.143 -2.763 1.00 0.00 O ATOM 907 CB ALA A 135 3.026 -1.947 -1.908 1.00 0.00 C ATOM 0 H ALA A 135 3.708 -2.663 -4.120 1.00 0.00 H new ATOM 0 HA ALA A 135 4.401 -3.553 -1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.681 -1.863 -0.878 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.816 -1.218 -2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 135 2.195 -1.755 -2.586 1.00 0.00 H new ATOM 913 N MET A 136 2.070 -4.573 -0.593 1.00 0.00 N ATOM 914 CA MET A 136 0.905 -5.403 -0.234 1.00 0.00 C ATOM 915 C MET A 136 -0.359 -4.965 -1.012 1.00 0.00 C ATOM 916 O MET A 136 -0.584 -3.758 -1.169 1.00 0.00 O ATOM 917 CB MET A 136 0.611 -5.325 1.274 1.00 0.00 C ATOM 918 CG MET A 136 1.482 -6.238 2.143 1.00 0.00 C ATOM 919 SD MET A 136 3.227 -5.771 2.314 1.00 0.00 S ATOM 920 CE MET A 136 3.993 -6.968 1.195 1.00 0.00 C ATOM 0 H MET A 136 2.511 -4.110 0.202 1.00 0.00 H new ATOM 0 HA MET A 136 1.155 -6.430 -0.502 1.00 0.00 H new ATOM 0 HB2 MET A 136 0.746 -4.295 1.604 1.00 0.00 H new ATOM 0 HB3 MET A 136 -0.436 -5.578 1.440 1.00 0.00 H new ATOM 0 HG2 MET A 136 1.042 -6.282 3.139 1.00 0.00 H new ATOM 0 HG3 MET A 136 1.438 -7.246 1.730 1.00 0.00 H new ATOM 0 HE1 MET A 136 5.069 -6.989 1.366 1.00 0.00 H new ATOM 0 HE2 MET A 136 3.577 -7.958 1.381 1.00 0.00 H new ATOM 0 HE3 MET A 136 3.795 -6.680 0.163 1.00 0.00 H new