USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 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 USER MOD Single : A 100 CYS SG : rot 180:sc= 0 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot -174:sc= 1.27 USER MOD Single : A 106 LYS NZ :NH3+ -155:sc= 0.0272 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 GLN : amide:sc= 0 K(o=0,f=-1.2) 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 180:sc= 0 (180deg=0) USER MOD Single : A 132 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 134 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 136 MET CE :methyl 170:sc=-0.00165 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 8.326 3.744 -0.458 1.00 0.00 N ATOM 101 CA PHE A 87 9.169 2.655 0.054 1.00 0.00 C ATOM 102 C PHE A 87 10.371 3.201 0.853 1.00 0.00 C ATOM 103 O PHE A 87 10.827 4.330 0.634 1.00 0.00 O ATOM 104 CB PHE A 87 9.660 1.786 -1.121 1.00 0.00 C ATOM 105 CG PHE A 87 8.647 0.893 -1.834 1.00 0.00 C ATOM 106 CD1 PHE A 87 7.336 0.683 -1.347 1.00 0.00 C ATOM 107 CD2 PHE A 87 9.055 0.219 -3.003 1.00 0.00 C ATOM 108 CE1 PHE A 87 6.456 -0.184 -2.020 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.177 -0.653 -3.673 1.00 0.00 C ATOM 110 CZ PHE A 87 6.876 -0.856 -3.181 1.00 0.00 C ATOM 0 HA PHE A 87 8.570 2.047 0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 87 10.099 2.451 -1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.462 1.148 -0.750 1.00 0.00 H new ATOM 0 HD1 PHE A 87 7.008 1.192 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 87 10.052 0.374 -3.388 1.00 0.00 H new ATOM 0 HE1 PHE A 87 5.455 -0.334 -1.644 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.503 -1.166 -4.566 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.201 -1.526 -3.693 1.00 0.00 H new ATOM 120 N LYS A 88 10.917 2.372 1.753 1.00 0.00 N ATOM 121 CA LYS A 88 12.102 2.655 2.582 1.00 0.00 C ATOM 122 C LYS A 88 12.971 1.406 2.778 1.00 0.00 C ATOM 123 O LYS A 88 12.512 0.282 2.567 1.00 0.00 O ATOM 124 CB LYS A 88 11.656 3.236 3.938 1.00 0.00 C ATOM 125 CG LYS A 88 10.763 2.271 4.743 1.00 0.00 C ATOM 126 CD LYS A 88 10.348 2.830 6.105 1.00 0.00 C ATOM 127 CE LYS A 88 11.531 2.900 7.079 1.00 0.00 C ATOM 128 NZ LYS A 88 11.098 3.353 8.426 1.00 0.00 N ATOM 0 H LYS A 88 10.530 1.445 1.933 1.00 0.00 H new ATOM 0 HA LYS A 88 12.717 3.390 2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 88 12.538 3.484 4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.115 4.167 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 88 9.869 2.044 4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 88 11.295 1.331 4.890 1.00 0.00 H new ATOM 0 HD2 LYS A 88 9.925 3.826 5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 88 9.564 2.204 6.531 1.00 0.00 H new ATOM 0 HE2 LYS A 88 11.999 1.919 7.157 1.00 0.00 H new ATOM 0 HE3 LYS A 88 12.286 3.583 6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 11.921 3.390 9.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 10.674 4.300 8.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 10.396 2.687 8.807 1.00 0.00 H new ATOM 142 N ALA A 89 14.211 1.594 3.224 1.00 0.00 N ATOM 143 CA ALA A 89 15.065 0.490 3.660 1.00 0.00 C ATOM 144 C ALA A 89 14.421 -0.251 4.854 1.00 0.00 C ATOM 145 O ALA A 89 13.944 0.374 5.807 1.00 0.00 O ATOM 146 CB ALA A 89 16.454 1.039 4.004 1.00 0.00 C ATOM 0 H ALA A 89 14.651 2.511 3.293 1.00 0.00 H new ATOM 0 HA ALA A 89 15.174 -0.239 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 89 17.098 0.222 4.330 1.00 0.00 H new ATOM 0 HB2 ALA A 89 16.887 1.512 3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 89 16.367 1.774 4.804 1.00 0.00 H new ATOM 152 N GLY A 90 14.381 -1.582 4.784 1.00 0.00 N ATOM 153 CA GLY A 90 13.735 -2.458 5.765 1.00 0.00 C ATOM 154 C GLY A 90 12.232 -2.692 5.539 1.00 0.00 C ATOM 155 O GLY A 90 11.635 -3.481 6.272 1.00 0.00 O ATOM 0 H GLY A 90 14.812 -2.098 4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.242 -3.423 5.758 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.875 -2.032 6.758 1.00 0.00 H new ATOM 159 N GLU A 91 11.603 -2.036 4.557 1.00 0.00 N ATOM 160 CA GLU A 91 10.182 -2.237 4.225 1.00 0.00 C ATOM 161 C GLU A 91 9.917 -3.653 3.683 1.00 0.00 C ATOM 162 O GLU A 91 10.623 -4.120 2.786 1.00 0.00 O ATOM 163 CB GLU A 91 9.746 -1.185 3.190 1.00 0.00 C ATOM 164 CG GLU A 91 8.246 -1.181 2.871 1.00 0.00 C ATOM 165 CD GLU A 91 7.397 -0.766 4.088 1.00 0.00 C ATOM 166 OE1 GLU A 91 7.075 -1.635 4.932 1.00 0.00 O ATOM 167 OE2 GLU A 91 7.056 0.435 4.209 1.00 0.00 O ATOM 0 H GLU A 91 12.066 -1.346 3.965 1.00 0.00 H new ATOM 0 HA GLU A 91 9.600 -2.123 5.139 1.00 0.00 H new ATOM 0 HB2 GLU A 91 10.028 -0.198 3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.299 -1.353 2.266 1.00 0.00 H new ATOM 0 HG2 GLU A 91 8.053 -0.497 2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.943 -2.174 2.540 1.00 0.00 H new ATOM 174 N GLU A 92 8.884 -4.327 4.192 1.00 0.00 N ATOM 175 CA GLU A 92 8.401 -5.603 3.652 1.00 0.00 C ATOM 176 C GLU A 92 7.562 -5.376 2.380 1.00 0.00 C ATOM 177 O GLU A 92 6.654 -4.538 2.354 1.00 0.00 O ATOM 178 CB GLU A 92 7.528 -6.349 4.671 1.00 0.00 C ATOM 179 CG GLU A 92 8.252 -6.987 5.868 1.00 0.00 C ATOM 180 CD GLU A 92 8.732 -6.005 6.958 1.00 0.00 C ATOM 181 OE1 GLU A 92 8.040 -4.998 7.243 1.00 0.00 O ATOM 182 OE2 GLU A 92 9.769 -6.297 7.605 1.00 0.00 O ATOM 0 H GLU A 92 8.353 -4.000 4.999 1.00 0.00 H new ATOM 0 HA GLU A 92 9.283 -6.200 3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 92 6.784 -5.652 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 92 6.986 -7.134 4.144 1.00 0.00 H new ATOM 0 HG2 GLU A 92 7.583 -7.714 6.328 1.00 0.00 H new ATOM 0 HG3 GLU A 92 9.115 -7.539 5.496 1.00 0.00 H new ATOM 189 N VAL A 93 7.825 -6.166 1.339 1.00 0.00 N ATOM 190 CA VAL A 93 7.178 -6.091 0.017 1.00 0.00 C ATOM 191 C VAL A 93 6.975 -7.488 -0.580 1.00 0.00 C ATOM 192 O VAL A 93 7.543 -8.473 -0.102 1.00 0.00 O ATOM 193 CB VAL A 93 7.990 -5.208 -0.961 1.00 0.00 C ATOM 194 CG1 VAL A 93 7.973 -3.735 -0.533 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.446 -5.663 -1.141 1.00 0.00 C ATOM 0 H VAL A 93 8.523 -6.908 1.390 1.00 0.00 H new ATOM 0 HA VAL A 93 6.201 -5.630 0.163 1.00 0.00 H new ATOM 0 HB VAL A 93 7.490 -5.321 -1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.553 -3.143 -1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 93 6.945 -3.373 -0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.409 -3.640 0.461 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.952 -4.997 -1.840 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.957 -5.635 -0.179 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.464 -6.680 -1.532 1.00 0.00 H new ATOM 205 N LEU A 94 6.170 -7.579 -1.638 1.00 0.00 N ATOM 206 CA LEU A 94 6.035 -8.782 -2.458 1.00 0.00 C ATOM 207 C LEU A 94 6.978 -8.649 -3.659 1.00 0.00 C ATOM 208 O LEU A 94 7.095 -7.569 -4.239 1.00 0.00 O ATOM 209 CB LEU A 94 4.581 -8.938 -2.948 1.00 0.00 C ATOM 210 CG LEU A 94 3.485 -9.219 -1.905 1.00 0.00 C ATOM 211 CD1 LEU A 94 3.849 -10.356 -0.948 1.00 0.00 C ATOM 212 CD2 LEU A 94 3.088 -7.986 -1.113 1.00 0.00 C ATOM 0 H LEU A 94 5.584 -6.806 -1.954 1.00 0.00 H new ATOM 0 HA LEU A 94 6.291 -9.663 -1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.309 -8.025 -3.478 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.561 -9.748 -3.677 1.00 0.00 H new ATOM 0 HG LEU A 94 2.623 -9.534 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.037 -10.507 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 94 4.008 -11.273 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.761 -10.100 -0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 94 2.312 -8.249 -0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 94 3.958 -7.599 -0.582 1.00 0.00 H new ATOM 0 HD23 LEU A 94 2.709 -7.223 -1.793 1.00 0.00 H new ATOM 224 N ALA A 95 7.634 -9.734 -4.062 1.00 0.00 N ATOM 225 CA ALA A 95 8.513 -9.739 -5.230 1.00 0.00 C ATOM 226 C ALA A 95 8.582 -11.123 -5.901 1.00 0.00 C ATOM 227 O ALA A 95 8.234 -12.143 -5.301 1.00 0.00 O ATOM 228 CB ALA A 95 9.890 -9.220 -4.794 1.00 0.00 C ATOM 0 H ALA A 95 7.572 -10.635 -3.588 1.00 0.00 H new ATOM 0 HA ALA A 95 8.109 -9.078 -5.997 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.565 -9.215 -5.650 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.790 -8.207 -4.404 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.294 -9.869 -4.018 1.00 0.00 H new ATOM 234 N ARG A 96 9.003 -11.156 -7.171 1.00 0.00 N ATOM 235 CA ARG A 96 9.040 -12.365 -8.015 1.00 0.00 C ATOM 236 C ARG A 96 10.440 -12.989 -8.031 1.00 0.00 C ATOM 237 O ARG A 96 11.437 -12.267 -8.021 1.00 0.00 O ATOM 238 CB ARG A 96 8.539 -11.977 -9.422 1.00 0.00 C ATOM 239 CG ARG A 96 8.276 -13.182 -10.338 1.00 0.00 C ATOM 240 CD ARG A 96 9.477 -13.556 -11.215 1.00 0.00 C ATOM 241 NE ARG A 96 9.270 -14.867 -11.853 1.00 0.00 N ATOM 242 CZ ARG A 96 10.122 -15.505 -12.633 1.00 0.00 C ATOM 243 NH1 ARG A 96 11.295 -15.019 -12.928 1.00 0.00 N ATOM 244 NH2 ARG A 96 9.809 -16.662 -13.141 1.00 0.00 N ATOM 0 H ARG A 96 9.337 -10.323 -7.656 1.00 0.00 H new ATOM 0 HA ARG A 96 8.386 -13.136 -7.609 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.620 -11.399 -9.324 1.00 0.00 H new ATOM 0 HB3 ARG A 96 9.276 -11.327 -9.894 1.00 0.00 H new ATOM 0 HG2 ARG A 96 8.002 -14.041 -9.726 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.422 -12.962 -10.979 1.00 0.00 H new ATOM 0 HD2 ARG A 96 9.626 -12.794 -11.980 1.00 0.00 H new ATOM 0 HD3 ARG A 96 10.382 -13.580 -10.609 1.00 0.00 H new ATOM 0 HE ARG A 96 8.378 -15.328 -11.674 1.00 0.00 H new ATOM 0 HH11 ARG A 96 11.582 -14.115 -12.552 1.00 0.00 H new ATOM 0 HH12 ARG A 96 11.926 -15.542 -13.535 1.00 0.00 H new ATOM 0 HH21 ARG A 96 8.901 -17.080 -12.937 1.00 0.00 H new ATOM 0 HH22 ARG A 96 10.472 -17.151 -13.743 1.00 0.00 H new ATOM 258 N TRP A 97 10.514 -14.323 -8.102 1.00 0.00 N ATOM 259 CA TRP A 97 11.794 -15.061 -8.077 1.00 0.00 C ATOM 260 C TRP A 97 11.872 -16.242 -9.063 1.00 0.00 C ATOM 261 O TRP A 97 12.839 -16.330 -9.824 1.00 0.00 O ATOM 262 CB TRP A 97 12.060 -15.529 -6.638 1.00 0.00 C ATOM 263 CG TRP A 97 13.498 -15.744 -6.276 1.00 0.00 C ATOM 264 CD1 TRP A 97 14.105 -16.938 -6.089 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.511 -14.735 -5.971 1.00 0.00 C ATOM 266 NE1 TRP A 97 15.410 -16.742 -5.676 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.698 -15.400 -5.534 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.540 -13.325 -5.992 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.822 -14.698 -5.072 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.652 -12.612 -5.502 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.773 -13.300 -5.009 1.00 0.00 C ATOM 0 H TRP A 97 9.694 -14.925 -8.178 1.00 0.00 H new ATOM 0 HA TRP A 97 12.568 -14.372 -8.414 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.639 -14.793 -5.953 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.521 -16.462 -6.474 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.640 -17.901 -6.240 1.00 0.00 H new ATOM 0 HE1 TRP A 97 16.076 -17.494 -5.499 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.695 -12.783 -6.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.713 -15.229 -4.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 15.642 -11.532 -5.505 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.598 -12.750 -4.581 1.00 0.00 H new ATOM 282 N THR A 98 10.850 -17.109 -9.100 1.00 0.00 N ATOM 283 CA THR A 98 10.891 -18.398 -9.840 1.00 0.00 C ATOM 284 C THR A 98 9.577 -18.747 -10.562 1.00 0.00 C ATOM 285 O THR A 98 9.564 -19.599 -11.451 1.00 0.00 O ATOM 286 CB THR A 98 11.260 -19.555 -8.878 1.00 0.00 C ATOM 287 OG1 THR A 98 12.364 -19.215 -8.064 1.00 0.00 O ATOM 288 CG2 THR A 98 11.667 -20.855 -9.576 1.00 0.00 C ATOM 0 H THR A 98 9.965 -16.944 -8.619 1.00 0.00 H new ATOM 0 HA THR A 98 11.653 -18.272 -10.609 1.00 0.00 H new ATOM 0 HB THR A 98 10.343 -19.712 -8.310 1.00 0.00 H new ATOM 0 HG1 THR A 98 12.573 -19.963 -7.466 1.00 0.00 H new ATOM 0 HG21 THR A 98 11.908 -21.610 -8.828 1.00 0.00 H new ATOM 0 HG22 THR A 98 10.843 -21.209 -10.196 1.00 0.00 H new ATOM 0 HG23 THR A 98 12.540 -20.674 -10.203 1.00 0.00 H new ATOM 296 N ASP A 99 8.468 -18.074 -10.244 1.00 0.00 N ATOM 297 CA ASP A 99 7.104 -18.431 -10.675 1.00 0.00 C ATOM 298 C ASP A 99 6.279 -17.181 -11.041 1.00 0.00 C ATOM 299 O ASP A 99 6.760 -16.051 -10.924 1.00 0.00 O ATOM 300 CB ASP A 99 6.395 -19.171 -9.522 1.00 0.00 C ATOM 301 CG ASP A 99 7.162 -20.395 -9.004 1.00 0.00 C ATOM 302 OD1 ASP A 99 7.106 -21.469 -9.649 1.00 0.00 O ATOM 303 OD2 ASP A 99 7.793 -20.285 -7.925 1.00 0.00 O ATOM 0 H ASP A 99 8.490 -17.238 -9.661 1.00 0.00 H new ATOM 0 HA ASP A 99 7.181 -19.063 -11.560 1.00 0.00 H new ATOM 0 HB2 ASP A 99 6.241 -18.475 -8.697 1.00 0.00 H new ATOM 0 HB3 ASP A 99 5.408 -19.489 -9.860 1.00 0.00 H new ATOM 308 N CYS A 100 5.025 -17.372 -11.466 1.00 0.00 N ATOM 309 CA CYS A 100 4.050 -16.279 -11.583 1.00 0.00 C ATOM 310 C CYS A 100 3.554 -15.808 -10.196 1.00 0.00 C ATOM 311 O CYS A 100 3.058 -14.686 -10.059 1.00 0.00 O ATOM 312 CB CYS A 100 2.869 -16.740 -12.450 1.00 0.00 C ATOM 313 SG CYS A 100 3.439 -17.118 -14.135 1.00 0.00 S ATOM 0 H CYS A 100 4.657 -18.284 -11.738 1.00 0.00 H new ATOM 0 HA CYS A 100 4.540 -15.428 -12.057 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.406 -17.622 -12.008 1.00 0.00 H new ATOM 0 HB3 CYS A 100 2.106 -15.962 -12.482 1.00 0.00 H new ATOM 0 HG CYS A 100 2.431 -17.509 -14.857 1.00 0.00 H new ATOM 319 N ARG A 101 3.699 -16.655 -9.163 1.00 0.00 N ATOM 320 CA ARG A 101 3.457 -16.330 -7.750 1.00 0.00 C ATOM 321 C ARG A 101 4.559 -15.407 -7.219 1.00 0.00 C ATOM 322 O ARG A 101 5.747 -15.692 -7.392 1.00 0.00 O ATOM 323 CB ARG A 101 3.443 -17.624 -6.906 1.00 0.00 C ATOM 324 CG ARG A 101 2.323 -18.622 -7.244 1.00 0.00 C ATOM 325 CD ARG A 101 0.926 -18.083 -6.909 1.00 0.00 C ATOM 326 NE ARG A 101 -0.111 -19.110 -7.139 1.00 0.00 N ATOM 327 CZ ARG A 101 -1.389 -19.027 -6.811 1.00 0.00 C ATOM 328 NH1 ARG A 101 -1.893 -17.975 -6.230 1.00 0.00 N ATOM 329 NH2 ARG A 101 -2.198 -20.016 -7.065 1.00 0.00 N ATOM 0 H ARG A 101 3.999 -17.621 -9.296 1.00 0.00 H new ATOM 0 HA ARG A 101 2.493 -15.827 -7.675 1.00 0.00 H new ATOM 0 HB2 ARG A 101 4.403 -18.127 -7.027 1.00 0.00 H new ATOM 0 HB3 ARG A 101 3.357 -17.350 -5.854 1.00 0.00 H new ATOM 0 HG2 ARG A 101 2.368 -18.866 -8.305 1.00 0.00 H new ATOM 0 HG3 ARG A 101 2.491 -19.549 -6.696 1.00 0.00 H new ATOM 0 HD2 ARG A 101 0.898 -17.760 -5.868 1.00 0.00 H new ATOM 0 HD3 ARG A 101 0.715 -17.206 -7.521 1.00 0.00 H new ATOM 0 HE ARG A 101 0.190 -19.970 -7.597 1.00 0.00 H new ATOM 0 HH11 ARG A 101 -1.296 -17.177 -6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 101 -2.885 -17.949 -5.993 1.00 0.00 H new ATOM 0 HH21 ARG A 101 -1.846 -20.859 -7.519 1.00 0.00 H new ATOM 0 HH22 ARG A 101 -3.183 -19.947 -6.810 1.00 0.00 H new ATOM 343 N TYR A 102 4.166 -14.324 -6.552 1.00 0.00 N ATOM 344 CA TYR A 102 5.087 -13.490 -5.775 1.00 0.00 C ATOM 345 C TYR A 102 5.348 -14.129 -4.398 1.00 0.00 C ATOM 346 O TYR A 102 4.558 -14.949 -3.916 1.00 0.00 O ATOM 347 CB TYR A 102 4.499 -12.082 -5.594 1.00 0.00 C ATOM 348 CG TYR A 102 4.138 -11.362 -6.882 1.00 0.00 C ATOM 349 CD1 TYR A 102 5.150 -10.784 -7.672 1.00 0.00 C ATOM 350 CD2 TYR A 102 2.792 -11.267 -7.286 1.00 0.00 C ATOM 351 CE1 TYR A 102 4.824 -10.117 -8.870 1.00 0.00 C ATOM 352 CE2 TYR A 102 2.460 -10.603 -8.483 1.00 0.00 C ATOM 353 CZ TYR A 102 3.475 -10.029 -9.279 1.00 0.00 C ATOM 354 OH TYR A 102 3.149 -9.392 -10.436 1.00 0.00 O ATOM 0 H TYR A 102 3.200 -13.998 -6.534 1.00 0.00 H new ATOM 0 HA TYR A 102 6.031 -13.414 -6.315 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.605 -12.156 -4.975 1.00 0.00 H new ATOM 0 HB3 TYR A 102 5.218 -11.473 -5.045 1.00 0.00 H new ATOM 0 HD1 TYR A 102 6.181 -10.852 -7.358 1.00 0.00 H new ATOM 0 HD2 TYR A 102 2.014 -11.704 -6.677 1.00 0.00 H new ATOM 0 HE1 TYR A 102 5.603 -9.675 -9.473 1.00 0.00 H new ATOM 0 HE2 TYR A 102 1.428 -10.533 -8.792 1.00 0.00 H new ATOM 0 HH TYR A 102 2.178 -9.426 -10.566 1.00 0.00 H new ATOM 364 N TYR A 103 6.422 -13.706 -3.736 1.00 0.00 N ATOM 365 CA TYR A 103 6.842 -14.169 -2.410 1.00 0.00 C ATOM 366 C TYR A 103 7.278 -12.977 -1.534 1.00 0.00 C ATOM 367 O TYR A 103 7.679 -11.938 -2.074 1.00 0.00 O ATOM 368 CB TYR A 103 7.994 -15.172 -2.580 1.00 0.00 C ATOM 369 CG TYR A 103 7.649 -16.419 -3.380 1.00 0.00 C ATOM 370 CD1 TYR A 103 6.873 -17.437 -2.794 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.094 -16.556 -4.713 1.00 0.00 C ATOM 372 CE1 TYR A 103 6.546 -18.591 -3.532 1.00 0.00 C ATOM 373 CE2 TYR A 103 7.775 -17.714 -5.454 1.00 0.00 C ATOM 374 CZ TYR A 103 7.002 -18.738 -4.860 1.00 0.00 C ATOM 375 OH TYR A 103 6.699 -19.873 -5.543 1.00 0.00 O ATOM 0 H TYR A 103 7.051 -13.002 -4.122 1.00 0.00 H new ATOM 0 HA TYR A 103 6.006 -14.658 -1.909 1.00 0.00 H new ATOM 0 HB2 TYR A 103 8.828 -14.666 -3.067 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.339 -15.477 -1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 103 6.528 -17.333 -1.776 1.00 0.00 H new ATOM 0 HD2 TYR A 103 8.681 -15.771 -5.167 1.00 0.00 H new ATOM 0 HE1 TYR A 103 5.944 -19.366 -3.081 1.00 0.00 H new ATOM 0 HE2 TYR A 103 8.120 -17.818 -6.472 1.00 0.00 H new ATOM 0 HH TYR A 103 7.165 -19.870 -6.405 1.00 0.00 H new ATOM 385 N PRO A 104 7.202 -13.085 -0.192 1.00 0.00 N ATOM 386 CA PRO A 104 7.584 -11.997 0.702 1.00 0.00 C ATOM 387 C PRO A 104 9.102 -11.765 0.714 1.00 0.00 C ATOM 388 O PRO A 104 9.907 -12.702 0.754 1.00 0.00 O ATOM 389 CB PRO A 104 7.051 -12.391 2.082 1.00 0.00 C ATOM 390 CG PRO A 104 7.017 -13.918 2.033 1.00 0.00 C ATOM 391 CD PRO A 104 6.685 -14.214 0.571 1.00 0.00 C ATOM 0 HA PRO A 104 7.162 -11.048 0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.700 -12.030 2.880 1.00 0.00 H new ATOM 0 HB3 PRO A 104 6.060 -11.974 2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 104 7.974 -14.351 2.324 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.264 -14.326 2.707 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.145 -15.148 0.247 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.610 -14.322 0.429 1.00 0.00 H new ATOM 399 N ALA A 105 9.482 -10.491 0.731 1.00 0.00 N ATOM 400 CA ALA A 105 10.855 -10.004 0.804 1.00 0.00 C ATOM 401 C ALA A 105 10.925 -8.688 1.600 1.00 0.00 C ATOM 402 O ALA A 105 9.897 -8.098 1.946 1.00 0.00 O ATOM 403 CB ALA A 105 11.374 -9.827 -0.634 1.00 0.00 C ATOM 0 H ALA A 105 8.804 -9.730 0.692 1.00 0.00 H new ATOM 0 HA ALA A 105 11.485 -10.721 1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.401 -9.463 -0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.342 -10.785 -1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.747 -9.108 -1.161 1.00 0.00 H new ATOM 409 N LYS A 106 12.140 -8.200 1.859 1.00 0.00 N ATOM 410 CA LYS A 106 12.422 -6.897 2.478 1.00 0.00 C ATOM 411 C LYS A 106 13.357 -6.095 1.576 1.00 0.00 C ATOM 412 O LYS A 106 14.285 -6.660 0.994 1.00 0.00 O ATOM 413 CB LYS A 106 13.070 -7.082 3.861 1.00 0.00 C ATOM 414 CG LYS A 106 12.197 -7.915 4.807 1.00 0.00 C ATOM 415 CD LYS A 106 12.675 -7.800 6.257 1.00 0.00 C ATOM 416 CE LYS A 106 11.829 -8.712 7.152 1.00 0.00 C ATOM 417 NZ LYS A 106 11.953 -8.334 8.581 1.00 0.00 N ATOM 0 H LYS A 106 12.989 -8.719 1.636 1.00 0.00 H new ATOM 0 HA LYS A 106 11.482 -6.359 2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 106 14.039 -7.567 3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.254 -6.105 4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 106 11.162 -7.582 4.736 1.00 0.00 H new ATOM 0 HG3 LYS A 106 12.218 -8.960 4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 106 13.726 -8.079 6.327 1.00 0.00 H new ATOM 0 HD3 LYS A 106 12.596 -6.767 6.596 1.00 0.00 H new ATOM 0 HE2 LYS A 106 10.784 -8.654 6.848 1.00 0.00 H new ATOM 0 HE3 LYS A 106 12.143 -9.747 7.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 11.748 -9.161 9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 12.921 -8.003 8.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 11.278 -7.573 8.799 1.00 0.00 H new ATOM 431 N ILE A 107 13.132 -4.790 1.453 1.00 0.00 N ATOM 432 CA ILE A 107 14.009 -3.887 0.692 1.00 0.00 C ATOM 433 C ILE A 107 15.309 -3.648 1.472 1.00 0.00 C ATOM 434 O ILE A 107 15.287 -3.141 2.593 1.00 0.00 O ATOM 435 CB ILE A 107 13.282 -2.566 0.359 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.042 -2.858 -0.520 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.240 -1.601 -0.363 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.228 -1.620 -0.910 1.00 0.00 C ATOM 0 H ILE A 107 12.333 -4.320 1.879 1.00 0.00 H new ATOM 0 HA ILE A 107 14.267 -4.353 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 107 12.953 -2.095 1.285 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.369 -3.362 -1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.391 -3.551 0.013 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.717 -0.673 -0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.093 -1.387 0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.589 -2.059 -1.288 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.380 -1.921 -1.525 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.866 -1.124 -0.009 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.859 -0.933 -1.474 1.00 0.00 H new ATOM 450 N GLU A 108 16.448 -3.983 0.870 1.00 0.00 N ATOM 451 CA GLU A 108 17.783 -3.741 1.432 1.00 0.00 C ATOM 452 C GLU A 108 18.357 -2.376 1.012 1.00 0.00 C ATOM 453 O GLU A 108 19.053 -1.737 1.807 1.00 0.00 O ATOM 454 CB GLU A 108 18.741 -4.855 0.980 1.00 0.00 C ATOM 455 CG GLU A 108 18.416 -6.232 1.576 1.00 0.00 C ATOM 456 CD GLU A 108 18.590 -6.251 3.108 1.00 0.00 C ATOM 457 OE1 GLU A 108 19.747 -6.167 3.588 1.00 0.00 O ATOM 458 OE2 GLU A 108 17.575 -6.336 3.839 1.00 0.00 O ATOM 0 H GLU A 108 16.474 -4.440 -0.041 1.00 0.00 H new ATOM 0 HA GLU A 108 17.683 -3.738 2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.715 -4.925 -0.107 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.759 -4.581 1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.391 -6.504 1.324 1.00 0.00 H new ATOM 0 HG3 GLU A 108 19.065 -6.984 1.128 1.00 0.00 H new ATOM 465 N ALA A 109 18.055 -1.910 -0.208 1.00 0.00 N ATOM 466 CA ALA A 109 18.470 -0.601 -0.725 1.00 0.00 C ATOM 467 C ALA A 109 17.583 -0.112 -1.889 1.00 0.00 C ATOM 468 O ALA A 109 16.920 -0.898 -2.572 1.00 0.00 O ATOM 469 CB ALA A 109 19.942 -0.677 -1.163 1.00 0.00 C ATOM 0 H ALA A 109 17.503 -2.446 -0.877 1.00 0.00 H new ATOM 0 HA ALA A 109 18.354 0.128 0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.257 0.293 -1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.562 -0.947 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 109 20.051 -1.430 -1.943 1.00 0.00 H new ATOM 475 N ILE A 110 17.612 1.202 -2.126 1.00 0.00 N ATOM 476 CA ILE A 110 16.751 1.950 -3.060 1.00 0.00 C ATOM 477 C ILE A 110 17.629 2.868 -3.934 1.00 0.00 C ATOM 478 O ILE A 110 18.734 3.249 -3.532 1.00 0.00 O ATOM 479 CB ILE A 110 15.680 2.740 -2.248 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.779 1.756 -1.462 1.00 0.00 C ATOM 481 CG2 ILE A 110 14.817 3.663 -3.133 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.662 2.383 -0.621 1.00 0.00 C ATOM 0 H ILE A 110 18.274 1.812 -1.646 1.00 0.00 H new ATOM 0 HA ILE A 110 16.220 1.273 -3.729 1.00 0.00 H new ATOM 0 HB ILE A 110 16.218 3.384 -1.553 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.326 1.065 -2.173 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.413 1.164 -0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.090 4.186 -2.512 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.457 4.390 -3.633 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.294 3.066 -3.880 1.00 0.00 H new ATOM 0 HD11 ILE A 110 13.100 1.596 -0.118 1.00 0.00 H new ATOM 0 HD12 ILE A 110 14.097 3.050 0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 110 12.993 2.949 -1.269 1.00 0.00 H new ATOM 566 N PHE A 116 16.178 -2.178 -7.352 1.00 0.00 N ATOM 567 CA PHE A 116 16.022 -2.183 -5.895 1.00 0.00 C ATOM 568 C PHE A 116 16.689 -3.453 -5.351 1.00 0.00 C ATOM 569 O PHE A 116 16.386 -4.555 -5.818 1.00 0.00 O ATOM 570 CB PHE A 116 14.527 -2.195 -5.533 1.00 0.00 C ATOM 571 CG PHE A 116 13.736 -0.959 -5.924 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.312 -0.770 -7.255 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.383 -0.014 -4.942 1.00 0.00 C ATOM 574 CE1 PHE A 116 12.569 0.372 -7.605 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.626 1.119 -5.288 1.00 0.00 C ATOM 576 CZ PHE A 116 12.225 1.317 -6.622 1.00 0.00 C ATOM 0 HA PHE A 116 16.482 -1.294 -5.463 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.066 -3.062 -6.007 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.436 -2.334 -4.456 1.00 0.00 H new ATOM 0 HD1 PHE A 116 13.558 -1.504 -8.008 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.695 -0.160 -3.918 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.262 0.523 -8.629 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.352 1.838 -4.530 1.00 0.00 H new ATOM 0 HZ PHE A 116 11.654 2.193 -6.891 1.00 0.00 H new ATOM 586 N THR A 117 17.604 -3.327 -4.387 1.00 0.00 N ATOM 587 CA THR A 117 18.212 -4.484 -3.703 1.00 0.00 C ATOM 588 C THR A 117 17.224 -5.042 -2.679 1.00 0.00 C ATOM 589 O THR A 117 16.606 -4.278 -1.936 1.00 0.00 O ATOM 590 CB THR A 117 19.528 -4.107 -3.002 1.00 0.00 C ATOM 591 OG1 THR A 117 20.347 -3.326 -3.847 1.00 0.00 O ATOM 592 CG2 THR A 117 20.357 -5.332 -2.614 1.00 0.00 C ATOM 0 H THR A 117 17.947 -2.426 -4.055 1.00 0.00 H new ATOM 0 HA THR A 117 18.442 -5.239 -4.455 1.00 0.00 H new ATOM 0 HB THR A 117 19.231 -3.557 -2.109 1.00 0.00 H new ATOM 0 HG1 THR A 117 21.177 -3.098 -3.378 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.275 -5.009 -2.123 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.782 -5.959 -1.933 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.606 -5.902 -3.509 1.00 0.00 H new ATOM 600 N VAL A 118 17.074 -6.367 -2.617 1.00 0.00 N ATOM 601 CA VAL A 118 16.043 -7.055 -1.821 1.00 0.00 C ATOM 602 C VAL A 118 16.561 -8.356 -1.200 1.00 0.00 C ATOM 603 O VAL A 118 17.423 -9.033 -1.763 1.00 0.00 O ATOM 604 CB VAL A 118 14.781 -7.359 -2.665 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.986 -6.090 -2.998 1.00 0.00 C ATOM 606 CG2 VAL A 118 15.083 -8.091 -3.981 1.00 0.00 C ATOM 0 H VAL A 118 17.678 -7.010 -3.129 1.00 0.00 H new ATOM 0 HA VAL A 118 15.779 -6.370 -1.016 1.00 0.00 H new ATOM 0 HB VAL A 118 14.188 -8.016 -2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 118 13.110 -6.354 -3.591 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.667 -5.608 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.615 -5.405 -3.566 1.00 0.00 H new ATOM 0 HG21 VAL A 118 14.152 -8.271 -4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.745 -7.479 -4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.567 -9.044 -3.765 1.00 0.00 H new ATOM 616 N GLN A 119 15.981 -8.729 -0.057 1.00 0.00 N ATOM 617 CA GLN A 119 16.253 -9.963 0.682 1.00 0.00 C ATOM 618 C GLN A 119 14.952 -10.759 0.843 1.00 0.00 C ATOM 619 O GLN A 119 14.030 -10.317 1.532 1.00 0.00 O ATOM 620 CB GLN A 119 16.880 -9.623 2.046 1.00 0.00 C ATOM 621 CG GLN A 119 17.207 -10.880 2.870 1.00 0.00 C ATOM 622 CD GLN A 119 17.805 -10.528 4.230 1.00 0.00 C ATOM 623 OE1 GLN A 119 18.973 -10.185 4.362 1.00 0.00 O ATOM 624 NE2 GLN A 119 17.036 -10.607 5.297 1.00 0.00 N ATOM 0 H GLN A 119 15.275 -8.151 0.400 1.00 0.00 H new ATOM 0 HA GLN A 119 16.963 -10.580 0.131 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.792 -9.047 1.890 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.195 -8.990 2.610 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.300 -11.467 3.013 1.00 0.00 H new ATOM 0 HG3 GLN A 119 17.907 -11.505 2.316 1.00 0.00 H new ATOM 0 HE21 GLN A 119 16.061 -10.891 5.203 1.00 0.00 H new ATOM 0 HE22 GLN A 119 17.416 -10.384 6.217 1.00 0.00 H new ATOM 633 N PHE A 120 14.863 -11.920 0.198 1.00 0.00 N ATOM 634 CA PHE A 120 13.710 -12.825 0.306 1.00 0.00 C ATOM 635 C PHE A 120 13.719 -13.598 1.636 1.00 0.00 C ATOM 636 O PHE A 120 14.744 -13.671 2.320 1.00 0.00 O ATOM 637 CB PHE A 120 13.678 -13.763 -0.911 1.00 0.00 C ATOM 638 CG PHE A 120 13.038 -13.137 -2.140 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.625 -12.018 -2.765 1.00 0.00 C ATOM 640 CD2 PHE A 120 11.833 -13.663 -2.651 1.00 0.00 C ATOM 641 CE1 PHE A 120 13.015 -11.432 -3.887 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.238 -13.088 -3.789 1.00 0.00 C ATOM 643 CZ PHE A 120 11.836 -11.984 -4.413 1.00 0.00 C ATOM 0 H PHE A 120 15.595 -12.267 -0.422 1.00 0.00 H new ATOM 0 HA PHE A 120 12.794 -12.234 0.307 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.697 -14.064 -1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.132 -14.669 -0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 120 14.548 -11.609 -2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.366 -14.509 -2.168 1.00 0.00 H new ATOM 0 HE1 PHE A 120 13.453 -10.557 -4.345 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.319 -13.498 -4.182 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.389 -11.558 -5.299 1.00 0.00 H new ATOM 653 N TYR A 121 12.582 -14.199 2.003 1.00 0.00 N ATOM 654 CA TYR A 121 12.407 -14.932 3.268 1.00 0.00 C ATOM 655 C TYR A 121 13.389 -16.107 3.486 1.00 0.00 C ATOM 656 O TYR A 121 13.639 -16.497 4.629 1.00 0.00 O ATOM 657 CB TYR A 121 10.946 -15.392 3.397 1.00 0.00 C ATOM 658 CG TYR A 121 10.553 -16.561 2.506 1.00 0.00 C ATOM 659 CD1 TYR A 121 10.077 -16.336 1.198 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.668 -17.878 2.994 1.00 0.00 C ATOM 661 CE1 TYR A 121 9.724 -17.428 0.380 1.00 0.00 C ATOM 662 CE2 TYR A 121 10.317 -18.971 2.179 1.00 0.00 C ATOM 663 CZ TYR A 121 9.845 -18.747 0.867 1.00 0.00 C ATOM 664 OH TYR A 121 9.493 -19.797 0.077 1.00 0.00 O ATOM 0 H TYR A 121 11.743 -14.191 1.423 1.00 0.00 H new ATOM 0 HA TYR A 121 12.654 -14.229 4.063 1.00 0.00 H new ATOM 0 HB2 TYR A 121 10.759 -15.668 4.435 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.295 -14.548 3.170 1.00 0.00 H new ATOM 0 HD1 TYR A 121 9.983 -15.327 0.823 1.00 0.00 H new ATOM 0 HD2 TYR A 121 11.027 -18.050 3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 121 9.360 -17.255 -0.622 1.00 0.00 H new ATOM 0 HE2 TYR A 121 10.409 -19.979 2.556 1.00 0.00 H new ATOM 0 HH TYR A 121 9.638 -20.635 0.563 1.00 0.00 H new ATOM 674 N ASP A 122 13.983 -16.653 2.417 1.00 0.00 N ATOM 675 CA ASP A 122 15.056 -17.663 2.477 1.00 0.00 C ATOM 676 C ASP A 122 16.407 -17.117 2.998 1.00 0.00 C ATOM 677 O ASP A 122 17.294 -17.899 3.352 1.00 0.00 O ATOM 678 CB ASP A 122 15.262 -18.265 1.077 1.00 0.00 C ATOM 679 CG ASP A 122 14.083 -19.141 0.629 1.00 0.00 C ATOM 680 OD1 ASP A 122 13.867 -20.220 1.233 1.00 0.00 O ATOM 681 OD2 ASP A 122 13.399 -18.773 -0.357 1.00 0.00 O ATOM 0 H ASP A 122 13.727 -16.401 1.462 1.00 0.00 H new ATOM 0 HA ASP A 122 14.730 -18.417 3.194 1.00 0.00 H new ATOM 0 HB2 ASP A 122 15.405 -17.459 0.357 1.00 0.00 H new ATOM 0 HB3 ASP A 122 16.174 -18.861 1.073 1.00 0.00 H new ATOM 686 N GLY A 123 16.590 -15.792 3.028 1.00 0.00 N ATOM 687 CA GLY A 123 17.817 -15.102 3.456 1.00 0.00 C ATOM 688 C GLY A 123 18.745 -14.677 2.306 1.00 0.00 C ATOM 689 O GLY A 123 19.682 -13.909 2.526 1.00 0.00 O ATOM 0 H GLY A 123 15.857 -15.142 2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.540 -14.217 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.370 -15.756 4.129 1.00 0.00 H new ATOM 693 N VAL A 124 18.494 -15.160 1.082 1.00 0.00 N ATOM 694 CA VAL A 124 19.208 -14.776 -0.152 1.00 0.00 C ATOM 695 C VAL A 124 19.009 -13.291 -0.497 1.00 0.00 C ATOM 696 O VAL A 124 17.944 -12.727 -0.231 1.00 0.00 O ATOM 697 CB VAL A 124 18.781 -15.704 -1.311 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.307 -15.550 -1.712 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.658 -15.528 -2.556 1.00 0.00 C ATOM 0 H VAL A 124 17.764 -15.853 0.913 1.00 0.00 H new ATOM 0 HA VAL A 124 20.278 -14.902 0.015 1.00 0.00 H new ATOM 0 HB VAL A 124 18.919 -16.709 -0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 124 17.080 -16.232 -2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.671 -15.784 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 124 17.122 -14.525 -2.032 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.316 -16.203 -3.341 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.589 -14.498 -2.907 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.694 -15.757 -2.307 1.00 0.00 H new ATOM 709 N ILE A 125 20.018 -12.664 -1.116 1.00 0.00 N ATOM 710 CA ILE A 125 20.032 -11.237 -1.488 1.00 0.00 C ATOM 711 C ILE A 125 20.446 -11.079 -2.958 1.00 0.00 C ATOM 712 O ILE A 125 21.509 -11.557 -3.365 1.00 0.00 O ATOM 713 CB ILE A 125 20.971 -10.412 -0.569 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.644 -10.628 0.927 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.881 -8.912 -0.925 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.544 -9.853 1.899 1.00 0.00 C ATOM 0 H ILE A 125 20.876 -13.148 -1.381 1.00 0.00 H new ATOM 0 HA ILE A 125 19.022 -10.848 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 125 21.990 -10.761 -0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 125 19.608 -10.339 1.104 1.00 0.00 H new ATOM 0 HG13 ILE A 125 20.721 -11.692 1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.544 -8.343 -0.274 1.00 0.00 H new ATOM 0 HG22 ILE A 125 21.179 -8.766 -1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.856 -8.567 -0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.241 -10.066 2.924 1.00 0.00 H new ATOM 0 HD12 ILE A 125 22.581 -10.158 1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 125 21.450 -8.784 1.708 1.00 0.00 H new ATOM 728 N ARG A 126 19.614 -10.376 -3.737 1.00 0.00 N ATOM 729 CA ARG A 126 19.842 -9.936 -5.132 1.00 0.00 C ATOM 730 C ARG A 126 19.194 -8.555 -5.341 1.00 0.00 C ATOM 731 O ARG A 126 18.791 -7.905 -4.375 1.00 0.00 O ATOM 732 CB ARG A 126 19.287 -10.988 -6.129 1.00 0.00 C ATOM 733 CG ARG A 126 19.981 -12.364 -6.125 1.00 0.00 C ATOM 734 CD ARG A 126 21.453 -12.328 -6.557 1.00 0.00 C ATOM 735 NE ARG A 126 21.612 -11.930 -7.971 1.00 0.00 N ATOM 736 CZ ARG A 126 22.745 -11.633 -8.582 1.00 0.00 C ATOM 737 NH1 ARG A 126 23.893 -11.655 -7.967 1.00 0.00 N ATOM 738 NH2 ARG A 126 22.745 -11.304 -9.842 1.00 0.00 N ATOM 0 H ARG A 126 18.702 -10.076 -3.393 1.00 0.00 H new ATOM 0 HA ARG A 126 20.912 -9.846 -5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 126 18.229 -11.138 -5.915 1.00 0.00 H new ATOM 0 HB3 ARG A 126 19.353 -10.574 -7.135 1.00 0.00 H new ATOM 0 HG2 ARG A 126 19.919 -12.787 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 126 19.436 -13.035 -6.788 1.00 0.00 H new ATOM 0 HD2 ARG A 126 21.999 -11.630 -5.922 1.00 0.00 H new ATOM 0 HD3 ARG A 126 21.898 -13.312 -6.406 1.00 0.00 H new ATOM 0 HE ARG A 126 20.761 -11.879 -8.532 1.00 0.00 H new ATOM 0 HH11 ARG A 126 23.938 -11.908 -6.980 1.00 0.00 H new ATOM 0 HH12 ARG A 126 24.747 -11.419 -8.473 1.00 0.00 H new ATOM 0 HH21 ARG A 126 21.868 -11.275 -10.361 1.00 0.00 H new ATOM 0 HH22 ARG A 126 23.622 -11.075 -10.309 1.00 0.00 H new ATOM 752 N CYS A 127 19.064 -8.097 -6.585 1.00 0.00 N ATOM 753 CA CYS A 127 18.301 -6.896 -6.937 1.00 0.00 C ATOM 754 C CYS A 127 17.339 -7.146 -8.110 1.00 0.00 C ATOM 755 O CYS A 127 17.572 -8.022 -8.946 1.00 0.00 O ATOM 756 CB CYS A 127 19.266 -5.729 -7.203 1.00 0.00 C ATOM 757 SG CYS A 127 20.350 -6.065 -8.626 1.00 0.00 S ATOM 0 H CYS A 127 19.491 -8.555 -7.390 1.00 0.00 H new ATOM 0 HA CYS A 127 17.667 -6.625 -6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 127 18.695 -4.819 -7.387 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.874 -5.550 -6.316 1.00 0.00 H new ATOM 0 HG CYS A 127 21.145 -5.054 -8.814 1.00 0.00 H new ATOM 763 N LEU A 128 16.261 -6.360 -8.169 1.00 0.00 N ATOM 764 CA LEU A 128 15.149 -6.517 -9.116 1.00 0.00 C ATOM 765 C LEU A 128 14.673 -5.163 -9.668 1.00 0.00 C ATOM 766 O LEU A 128 14.852 -4.116 -9.039 1.00 0.00 O ATOM 767 CB LEU A 128 13.977 -7.222 -8.401 1.00 0.00 C ATOM 768 CG LEU A 128 14.183 -8.705 -8.039 1.00 0.00 C ATOM 769 CD1 LEU A 128 12.960 -9.205 -7.270 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.357 -9.594 -9.272 1.00 0.00 C ATOM 0 H LEU A 128 16.132 -5.569 -7.538 1.00 0.00 H new ATOM 0 HA LEU A 128 15.500 -7.114 -9.958 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.758 -6.675 -7.484 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.095 -7.146 -9.036 1.00 0.00 H new ATOM 0 HG LEU A 128 15.093 -8.766 -7.442 1.00 0.00 H new ATOM 0 HD11 LEU A 128 13.098 -10.254 -7.010 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.838 -8.618 -6.359 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.071 -9.099 -7.892 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.499 -10.628 -8.958 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.469 -9.524 -9.900 1.00 0.00 H new ATOM 0 HD23 LEU A 128 15.228 -9.264 -9.838 1.00 0.00 H new ATOM 782 N LYS A 129 14.036 -5.198 -10.843 1.00 0.00 N ATOM 783 CA LYS A 129 13.320 -4.059 -11.443 1.00 0.00 C ATOM 784 C LYS A 129 11.951 -3.871 -10.776 1.00 0.00 C ATOM 785 O LYS A 129 11.380 -4.825 -10.240 1.00 0.00 O ATOM 786 CB LYS A 129 13.140 -4.310 -12.953 1.00 0.00 C ATOM 787 CG LYS A 129 14.483 -4.437 -13.694 1.00 0.00 C ATOM 788 CD LYS A 129 14.271 -4.692 -15.191 1.00 0.00 C ATOM 789 CE LYS A 129 15.619 -4.921 -15.884 1.00 0.00 C ATOM 790 NZ LYS A 129 15.449 -5.194 -17.335 1.00 0.00 N ATOM 0 H LYS A 129 14.001 -6.038 -11.420 1.00 0.00 H new ATOM 0 HA LYS A 129 13.903 -3.151 -11.289 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.560 -5.221 -13.100 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.565 -3.493 -13.388 1.00 0.00 H new ATOM 0 HG2 LYS A 129 15.064 -3.525 -13.557 1.00 0.00 H new ATOM 0 HG3 LYS A 129 15.063 -5.253 -13.263 1.00 0.00 H new ATOM 0 HD2 LYS A 129 13.629 -5.561 -15.332 1.00 0.00 H new ATOM 0 HD3 LYS A 129 13.761 -3.842 -15.644 1.00 0.00 H new ATOM 0 HE2 LYS A 129 16.251 -4.043 -15.750 1.00 0.00 H new ATOM 0 HE3 LYS A 129 16.133 -5.759 -15.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 16.381 -5.344 -17.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 14.866 -6.046 -17.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 14.981 -4.383 -17.788 1.00 0.00 H new ATOM 804 N ARG A 130 11.369 -2.667 -10.869 1.00 0.00 N ATOM 805 CA ARG A 130 10.016 -2.370 -10.344 1.00 0.00 C ATOM 806 C ARG A 130 8.904 -3.258 -10.924 1.00 0.00 C ATOM 807 O ARG A 130 7.909 -3.509 -10.248 1.00 0.00 O ATOM 808 CB ARG A 130 9.697 -0.878 -10.471 1.00 0.00 C ATOM 809 CG ARG A 130 9.468 -0.387 -11.905 1.00 0.00 C ATOM 810 CD ARG A 130 9.055 1.080 -11.840 1.00 0.00 C ATOM 811 NE ARG A 130 8.724 1.609 -13.178 1.00 0.00 N ATOM 812 CZ ARG A 130 8.042 2.709 -13.445 1.00 0.00 C ATOM 813 NH1 ARG A 130 7.591 3.495 -12.507 1.00 0.00 N ATOM 814 NH2 ARG A 130 7.794 3.045 -14.678 1.00 0.00 N ATOM 0 H ARG A 130 11.819 -1.865 -11.310 1.00 0.00 H new ATOM 0 HA ARG A 130 10.040 -2.625 -9.285 1.00 0.00 H new ATOM 0 HB2 ARG A 130 8.807 -0.660 -9.881 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.516 -0.308 -10.034 1.00 0.00 H new ATOM 0 HG2 ARG A 130 10.376 -0.501 -12.497 1.00 0.00 H new ATOM 0 HG3 ARG A 130 8.694 -0.980 -12.392 1.00 0.00 H new ATOM 0 HD2 ARG A 130 8.193 1.187 -11.182 1.00 0.00 H new ATOM 0 HD3 ARG A 130 9.863 1.668 -11.405 1.00 0.00 H new ATOM 0 HE ARG A 130 9.056 1.070 -13.978 1.00 0.00 H new ATOM 0 HH11 ARG A 130 7.761 3.269 -11.527 1.00 0.00 H new ATOM 0 HH12 ARG A 130 7.068 4.336 -12.754 1.00 0.00 H new ATOM 0 HH21 ARG A 130 8.126 2.458 -15.443 1.00 0.00 H new ATOM 0 HH22 ARG A 130 7.267 3.895 -14.879 1.00 0.00 H new ATOM 828 N MET A 131 9.089 -3.782 -12.140 1.00 0.00 N ATOM 829 CA MET A 131 8.180 -4.735 -12.800 1.00 0.00 C ATOM 830 C MET A 131 8.117 -6.118 -12.114 1.00 0.00 C ATOM 831 O MET A 131 7.219 -6.910 -12.414 1.00 0.00 O ATOM 832 CB MET A 131 8.569 -4.901 -14.282 1.00 0.00 C ATOM 833 CG MET A 131 8.367 -3.620 -15.110 1.00 0.00 C ATOM 834 SD MET A 131 9.642 -2.333 -14.958 1.00 0.00 S ATOM 835 CE MET A 131 10.963 -3.076 -15.955 1.00 0.00 C ATOM 0 H MET A 131 9.900 -3.550 -12.713 1.00 0.00 H new ATOM 0 HA MET A 131 7.181 -4.306 -12.716 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.614 -5.205 -14.345 1.00 0.00 H new ATOM 0 HB3 MET A 131 7.976 -5.705 -14.718 1.00 0.00 H new ATOM 0 HG2 MET A 131 8.294 -3.903 -16.160 1.00 0.00 H new ATOM 0 HG3 MET A 131 7.409 -3.183 -14.830 1.00 0.00 H new ATOM 0 HE1 MET A 131 11.827 -2.412 -15.967 1.00 0.00 H new ATOM 0 HE2 MET A 131 11.249 -4.035 -15.523 1.00 0.00 H new ATOM 0 HE3 MET A 131 10.608 -3.228 -16.974 1.00 0.00 H new ATOM 845 N HIS A 132 9.027 -6.405 -11.176 1.00 0.00 N ATOM 846 CA HIS A 132 9.121 -7.669 -10.426 1.00 0.00 C ATOM 847 C HIS A 132 8.866 -7.489 -8.918 1.00 0.00 C ATOM 848 O HIS A 132 9.168 -8.387 -8.130 1.00 0.00 O ATOM 849 CB HIS A 132 10.495 -8.306 -10.703 1.00 0.00 C ATOM 850 CG HIS A 132 10.757 -8.575 -12.165 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.717 -7.931 -12.952 1.00 0.00 N ATOM 852 CD2 HIS A 132 10.080 -9.473 -12.940 1.00 0.00 C ATOM 853 CE1 HIS A 132 11.593 -8.455 -14.184 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.620 -9.382 -14.204 1.00 0.00 N ATOM 0 H HIS A 132 9.749 -5.737 -10.905 1.00 0.00 H new ATOM 0 HA HIS A 132 8.332 -8.337 -10.771 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.274 -7.648 -10.319 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.569 -9.243 -10.152 1.00 0.00 H new ATOM 0 HD2 HIS A 132 9.279 -10.126 -12.624 1.00 0.00 H new ATOM 0 HE1 HIS A 132 12.191 -8.171 -15.037 1.00 0.00 H new ATOM 0 HE2 HIS A 132 10.331 -9.926 -15.017 1.00 0.00 H new ATOM 862 N ILE A 133 8.307 -6.340 -8.512 1.00 0.00 N ATOM 863 CA ILE A 133 8.040 -5.940 -7.119 1.00 0.00 C ATOM 864 C ILE A 133 6.613 -5.362 -7.015 1.00 0.00 C ATOM 865 O ILE A 133 6.132 -4.692 -7.933 1.00 0.00 O ATOM 866 CB ILE A 133 9.104 -4.913 -6.637 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.544 -5.475 -6.751 1.00 0.00 C ATOM 868 CG2 ILE A 133 8.834 -4.464 -5.184 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.647 -4.452 -6.449 1.00 0.00 C ATOM 0 H ILE A 133 8.013 -5.627 -9.179 1.00 0.00 H new ATOM 0 HA ILE A 133 8.108 -6.813 -6.470 1.00 0.00 H new ATOM 0 HB ILE A 133 9.021 -4.048 -7.295 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.648 -6.317 -6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.691 -5.864 -7.759 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.595 -3.747 -4.877 1.00 0.00 H new ATOM 0 HG22 ILE A 133 7.851 -3.998 -5.124 1.00 0.00 H new ATOM 0 HG23 ILE A 133 8.865 -5.331 -4.524 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.622 -4.928 -6.552 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.573 -3.620 -7.149 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.530 -4.080 -5.431 1.00 0.00 H new ATOM 881 N LYS A 134 5.943 -5.592 -5.881 1.00 0.00 N ATOM 882 CA LYS A 134 4.614 -5.066 -5.526 1.00 0.00 C ATOM 883 C LYS A 134 4.561 -4.629 -4.062 1.00 0.00 C ATOM 884 O LYS A 134 5.214 -5.197 -3.184 1.00 0.00 O ATOM 885 CB LYS A 134 3.541 -6.143 -5.769 1.00 0.00 C ATOM 886 CG LYS A 134 3.076 -6.301 -7.226 1.00 0.00 C ATOM 887 CD LYS A 134 2.201 -5.140 -7.728 1.00 0.00 C ATOM 888 CE LYS A 134 0.905 -5.006 -6.912 1.00 0.00 C ATOM 889 NZ LYS A 134 0.027 -3.935 -7.450 1.00 0.00 N ATOM 0 H LYS A 134 6.331 -6.181 -5.144 1.00 0.00 H new ATOM 0 HA LYS A 134 4.422 -4.197 -6.156 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.929 -7.101 -5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.673 -5.911 -5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 134 3.951 -6.388 -7.869 1.00 0.00 H new ATOM 0 HG3 LYS A 134 2.517 -7.232 -7.320 1.00 0.00 H new ATOM 0 HD2 LYS A 134 2.765 -4.209 -7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 134 1.954 -5.298 -8.778 1.00 0.00 H new ATOM 0 HE2 LYS A 134 0.369 -5.955 -6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 134 1.150 -4.788 -5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 -0.837 -3.873 -6.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 0.530 -3.025 -7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 -0.227 -4.156 -8.434 1.00 0.00 H new ATOM 903 N ALA A 135 3.721 -3.633 -3.808 1.00 0.00 N ATOM 904 CA ALA A 135 3.417 -3.135 -2.468 1.00 0.00 C ATOM 905 C ALA A 135 2.540 -4.137 -1.692 1.00 0.00 C ATOM 906 O ALA A 135 1.661 -4.787 -2.266 1.00 0.00 O ATOM 907 CB ALA A 135 2.724 -1.773 -2.604 1.00 0.00 C ATOM 0 H ALA A 135 3.219 -3.136 -4.544 1.00 0.00 H new ATOM 0 HA ALA A 135 4.339 -3.018 -1.899 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.489 -1.384 -1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.387 -1.077 -3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 135 1.804 -1.889 -3.177 1.00 0.00 H new ATOM 913 N MET A 136 2.761 -4.242 -0.379 1.00 0.00 N ATOM 914 CA MET A 136 1.970 -5.085 0.524 1.00 0.00 C ATOM 915 C MET A 136 0.496 -4.613 0.566 1.00 0.00 C ATOM 916 O MET A 136 0.258 -3.426 0.828 1.00 0.00 O ATOM 917 CB MET A 136 2.625 -5.037 1.917 1.00 0.00 C ATOM 918 CG MET A 136 2.099 -6.110 2.878 1.00 0.00 C ATOM 919 SD MET A 136 2.490 -7.835 2.453 1.00 0.00 S ATOM 920 CE MET A 136 4.301 -7.838 2.593 1.00 0.00 C ATOM 0 H MET A 136 3.508 -3.735 0.096 1.00 0.00 H new ATOM 0 HA MET A 136 1.956 -6.115 0.167 1.00 0.00 H new ATOM 0 HB2 MET A 136 3.703 -5.156 1.807 1.00 0.00 H new ATOM 0 HB3 MET A 136 2.456 -4.054 2.355 1.00 0.00 H new ATOM 0 HG2 MET A 136 2.497 -5.904 3.872 1.00 0.00 H new ATOM 0 HG3 MET A 136 1.015 -6.011 2.942 1.00 0.00 H new ATOM 0 HE1 MET A 136 4.669 -8.863 2.536 1.00 0.00 H new ATOM 0 HE2 MET A 136 4.730 -7.253 1.779 1.00 0.00 H new ATOM 0 HE3 MET A 136 4.593 -7.400 3.548 1.00 0.00 H new