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 Set 1.1: A 117 THR OG1 : rot -65:sc= 0.827 USER MOD Set 1.2: A 127 CYS SG : rot 180:sc= 0.711 USER MOD Single : A 88 LYS NZ :NH3+ -159:sc= 1.05 (180deg=0.749) 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 -167:sc= 1.29 USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 GLN : amide:sc= 0.786 K(o=0.79,f=-3.6!) USER MOD Single : A 121 TYR OH : 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 176:sc= 0 (180deg=-0.0203) USER MOD Single : A 132 HIS : no HD1:sc= -0.0334 X(o=-0.033,f=-0.054) USER MOD Single : A 134 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 136 MET CE :methyl 173:sc= -0.117 (180deg=-0.325) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 7.638 3.501 -0.319 1.00 0.00 N ATOM 101 CA PHE A 87 8.748 2.542 -0.409 1.00 0.00 C ATOM 102 C PHE A 87 9.999 3.146 0.252 1.00 0.00 C ATOM 103 O PHE A 87 10.345 4.307 0.007 1.00 0.00 O ATOM 104 CB PHE A 87 9.047 2.203 -1.885 1.00 0.00 C ATOM 105 CG PHE A 87 8.272 1.046 -2.501 1.00 0.00 C ATOM 106 CD1 PHE A 87 6.865 1.041 -2.550 1.00 0.00 C ATOM 107 CD2 PHE A 87 8.978 -0.030 -3.075 1.00 0.00 C ATOM 108 CE1 PHE A 87 6.172 -0.039 -3.128 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.289 -1.112 -3.652 1.00 0.00 C ATOM 110 CZ PHE A 87 6.884 -1.122 -3.673 1.00 0.00 C ATOM 0 HA PHE A 87 8.468 1.624 0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 87 8.856 3.094 -2.482 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.111 1.983 -1.973 1.00 0.00 H new ATOM 0 HD1 PHE A 87 6.312 1.874 -2.140 1.00 0.00 H new ATOM 0 HD2 PHE A 87 10.058 -0.024 -3.072 1.00 0.00 H new ATOM 0 HE1 PHE A 87 5.092 -0.036 -3.153 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.841 -1.936 -4.079 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.354 -1.957 -4.106 1.00 0.00 H new ATOM 120 N LYS A 88 10.682 2.347 1.081 1.00 0.00 N ATOM 121 CA LYS A 88 11.913 2.715 1.810 1.00 0.00 C ATOM 122 C LYS A 88 12.746 1.477 2.163 1.00 0.00 C ATOM 123 O LYS A 88 12.208 0.372 2.246 1.00 0.00 O ATOM 124 CB LYS A 88 11.546 3.536 3.064 1.00 0.00 C ATOM 125 CG LYS A 88 10.904 2.711 4.194 1.00 0.00 C ATOM 126 CD LYS A 88 10.129 3.604 5.170 1.00 0.00 C ATOM 127 CE LYS A 88 9.820 2.931 6.519 1.00 0.00 C ATOM 128 NZ LYS A 88 9.210 1.583 6.379 1.00 0.00 N ATOM 0 H LYS A 88 10.386 1.390 1.273 1.00 0.00 H new ATOM 0 HA LYS A 88 12.535 3.333 1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 88 12.447 4.016 3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 88 10.859 4.332 2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 88 10.231 1.968 3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 88 11.679 2.166 4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 88 10.704 4.512 5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 88 9.192 3.908 4.703 1.00 0.00 H new ATOM 0 HE2 LYS A 88 10.742 2.847 7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 88 9.146 3.570 7.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 8.709 1.336 7.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 8.537 1.587 5.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 9.956 0.882 6.197 1.00 0.00 H new ATOM 142 N ALA A 89 14.045 1.649 2.406 1.00 0.00 N ATOM 143 CA ALA A 89 14.903 0.563 2.889 1.00 0.00 C ATOM 144 C ALA A 89 14.380 0.003 4.232 1.00 0.00 C ATOM 145 O ALA A 89 14.117 0.757 5.174 1.00 0.00 O ATOM 146 CB ALA A 89 16.346 1.072 2.990 1.00 0.00 C ATOM 0 H ALA A 89 14.531 2.536 2.276 1.00 0.00 H new ATOM 0 HA ALA A 89 14.883 -0.267 2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.991 0.270 3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 89 16.686 1.399 2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 89 16.388 1.910 3.686 1.00 0.00 H new ATOM 152 N GLY A 90 14.194 -1.316 4.305 1.00 0.00 N ATOM 153 CA GLY A 90 13.613 -2.036 5.443 1.00 0.00 C ATOM 154 C GLY A 90 12.117 -2.365 5.299 1.00 0.00 C ATOM 155 O GLY A 90 11.594 -3.147 6.095 1.00 0.00 O ATOM 0 H GLY A 90 14.455 -1.940 3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.163 -2.966 5.587 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.755 -1.439 6.344 1.00 0.00 H new ATOM 159 N GLU A 91 11.412 -1.794 4.313 1.00 0.00 N ATOM 160 CA GLU A 91 9.991 -2.078 4.058 1.00 0.00 C ATOM 161 C GLU A 91 9.775 -3.513 3.552 1.00 0.00 C ATOM 162 O GLU A 91 10.486 -3.976 2.657 1.00 0.00 O ATOM 163 CB GLU A 91 9.441 -1.071 3.032 1.00 0.00 C ATOM 164 CG GLU A 91 7.911 -1.022 2.944 1.00 0.00 C ATOM 165 CD GLU A 91 7.295 -0.552 4.273 1.00 0.00 C ATOM 166 OE1 GLU A 91 7.330 0.670 4.559 1.00 0.00 O ATOM 167 OE2 GLU A 91 6.834 -1.405 5.067 1.00 0.00 O ATOM 0 H GLU A 91 11.814 -1.117 3.664 1.00 0.00 H new ATOM 0 HA GLU A 91 9.454 -1.979 5.001 1.00 0.00 H new ATOM 0 HB2 GLU A 91 9.809 -0.077 3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 91 9.841 -1.319 2.049 1.00 0.00 H new ATOM 0 HG2 GLU A 91 7.611 -0.348 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.526 -2.010 2.690 1.00 0.00 H new ATOM 174 N GLU A 92 8.779 -4.217 4.096 1.00 0.00 N ATOM 175 CA GLU A 92 8.370 -5.544 3.613 1.00 0.00 C ATOM 176 C GLU A 92 7.486 -5.426 2.355 1.00 0.00 C ATOM 177 O GLU A 92 6.593 -4.577 2.273 1.00 0.00 O ATOM 178 CB GLU A 92 7.626 -6.315 4.711 1.00 0.00 C ATOM 179 CG GLU A 92 8.535 -6.667 5.896 1.00 0.00 C ATOM 180 CD GLU A 92 7.777 -7.493 6.950 1.00 0.00 C ATOM 181 OE1 GLU A 92 7.161 -6.897 7.867 1.00 0.00 O ATOM 182 OE2 GLU A 92 7.806 -8.747 6.882 1.00 0.00 O ATOM 0 H GLU A 92 8.229 -3.883 4.888 1.00 0.00 H new ATOM 0 HA GLU A 92 9.272 -6.095 3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 92 6.786 -5.717 5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 92 7.211 -7.231 4.291 1.00 0.00 H new ATOM 0 HG2 GLU A 92 9.399 -7.229 5.541 1.00 0.00 H new ATOM 0 HG3 GLU A 92 8.915 -5.752 6.351 1.00 0.00 H new ATOM 189 N VAL A 93 7.727 -6.298 1.375 1.00 0.00 N ATOM 190 CA VAL A 93 7.147 -6.267 0.020 1.00 0.00 C ATOM 191 C VAL A 93 6.931 -7.687 -0.525 1.00 0.00 C ATOM 192 O VAL A 93 7.296 -8.678 0.112 1.00 0.00 O ATOM 193 CB VAL A 93 8.053 -5.462 -0.952 1.00 0.00 C ATOM 194 CG1 VAL A 93 8.098 -3.970 -0.605 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.495 -5.989 -1.032 1.00 0.00 C ATOM 0 H VAL A 93 8.362 -7.086 1.505 1.00 0.00 H new ATOM 0 HA VAL A 93 6.178 -5.772 0.091 1.00 0.00 H new ATOM 0 HB VAL A 93 7.585 -5.599 -1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.744 -3.451 -1.313 1.00 0.00 H new ATOM 0 HG12 VAL A 93 7.092 -3.553 -0.659 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.490 -3.843 0.404 1.00 0.00 H new ATOM 0 HG21 VAL A 93 10.068 -5.378 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.955 -5.941 -0.045 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.486 -7.023 -1.378 1.00 0.00 H new ATOM 205 N LEU A 94 6.352 -7.789 -1.722 1.00 0.00 N ATOM 206 CA LEU A 94 6.281 -9.013 -2.519 1.00 0.00 C ATOM 207 C LEU A 94 7.137 -8.825 -3.774 1.00 0.00 C ATOM 208 O LEU A 94 7.177 -7.730 -4.341 1.00 0.00 O ATOM 209 CB LEU A 94 4.827 -9.324 -2.921 1.00 0.00 C ATOM 210 CG LEU A 94 3.855 -9.560 -1.754 1.00 0.00 C ATOM 211 CD1 LEU A 94 2.443 -9.785 -2.290 1.00 0.00 C ATOM 212 CD2 LEU A 94 4.241 -10.766 -0.897 1.00 0.00 C ATOM 0 H LEU A 94 5.904 -6.994 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 94 6.652 -9.850 -1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.450 -8.498 -3.524 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.825 -10.209 -3.557 1.00 0.00 H new ATOM 0 HG LEU A 94 3.900 -8.669 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 94 1.760 -9.952 -1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.123 -8.908 -2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 94 2.437 -10.657 -2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 94 3.519 -10.884 -0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 94 4.245 -11.665 -1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.235 -10.610 -0.476 1.00 0.00 H new ATOM 224 N ALA A 95 7.792 -9.883 -4.244 1.00 0.00 N ATOM 225 CA ALA A 95 8.579 -9.840 -5.476 1.00 0.00 C ATOM 226 C ALA A 95 8.507 -11.168 -6.241 1.00 0.00 C ATOM 227 O ALA A 95 8.418 -12.247 -5.645 1.00 0.00 O ATOM 228 CB ALA A 95 10.025 -9.469 -5.129 1.00 0.00 C ATOM 0 H ALA A 95 7.793 -10.793 -3.784 1.00 0.00 H new ATOM 0 HA ALA A 95 8.162 -9.081 -6.139 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.621 -9.434 -6.041 1.00 0.00 H new ATOM 0 HB2 ALA A 95 10.044 -8.492 -4.646 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.440 -10.216 -4.453 1.00 0.00 H new ATOM 234 N ARG A 96 8.548 -11.073 -7.573 1.00 0.00 N ATOM 235 CA ARG A 96 8.698 -12.215 -8.482 1.00 0.00 C ATOM 236 C ARG A 96 10.146 -12.717 -8.436 1.00 0.00 C ATOM 237 O ARG A 96 11.081 -11.915 -8.390 1.00 0.00 O ATOM 238 CB ARG A 96 8.281 -11.766 -9.894 1.00 0.00 C ATOM 239 CG ARG A 96 8.233 -12.920 -10.908 1.00 0.00 C ATOM 240 CD ARG A 96 7.711 -12.412 -12.256 1.00 0.00 C ATOM 241 NE ARG A 96 7.642 -13.495 -13.257 1.00 0.00 N ATOM 242 CZ ARG A 96 7.087 -13.421 -14.455 1.00 0.00 C ATOM 243 NH1 ARG A 96 6.543 -12.323 -14.902 1.00 0.00 N ATOM 244 NH2 ARG A 96 7.067 -14.462 -15.236 1.00 0.00 N ATOM 0 H ARG A 96 8.476 -10.180 -8.061 1.00 0.00 H new ATOM 0 HA ARG A 96 8.059 -13.046 -8.182 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.299 -11.295 -9.843 1.00 0.00 H new ATOM 0 HB3 ARG A 96 8.980 -11.009 -10.248 1.00 0.00 H new ATOM 0 HG2 ARG A 96 9.228 -13.348 -11.032 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.588 -13.716 -10.535 1.00 0.00 H new ATOM 0 HD2 ARG A 96 6.721 -11.976 -12.122 1.00 0.00 H new ATOM 0 HD3 ARG A 96 8.362 -11.618 -12.623 1.00 0.00 H new ATOM 0 HE ARG A 96 8.064 -14.387 -12.999 1.00 0.00 H new ATOM 0 HH11 ARG A 96 6.537 -11.484 -14.322 1.00 0.00 H new ATOM 0 HH12 ARG A 96 6.124 -12.303 -15.832 1.00 0.00 H new ATOM 0 HH21 ARG A 96 7.481 -15.341 -14.925 1.00 0.00 H new ATOM 0 HH22 ARG A 96 6.637 -14.399 -16.159 1.00 0.00 H new ATOM 258 N TRP A 97 10.332 -14.035 -8.466 1.00 0.00 N ATOM 259 CA TRP A 97 11.646 -14.691 -8.363 1.00 0.00 C ATOM 260 C TRP A 97 11.935 -15.574 -9.596 1.00 0.00 C ATOM 261 O TRP A 97 11.297 -15.420 -10.641 1.00 0.00 O ATOM 262 CB TRP A 97 11.706 -15.452 -7.025 1.00 0.00 C ATOM 263 CG TRP A 97 13.085 -15.674 -6.474 1.00 0.00 C ATOM 264 CD1 TRP A 97 13.706 -16.868 -6.339 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.017 -14.680 -5.935 1.00 0.00 C ATOM 266 NE1 TRP A 97 14.956 -16.683 -5.776 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.187 -15.357 -5.473 1.00 0.00 C ATOM 268 CE3 TRP A 97 13.986 -13.276 -5.769 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.252 -14.682 -4.857 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.032 -12.598 -5.111 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.154 -13.299 -4.641 1.00 0.00 C ATOM 0 H TRP A 97 9.561 -14.696 -8.564 1.00 0.00 H new ATOM 0 HA TRP A 97 12.444 -13.948 -8.363 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.122 -14.902 -6.287 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.224 -16.421 -7.155 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.289 -17.822 -6.627 1.00 0.00 H new ATOM 0 HE1 TRP A 97 15.625 -17.434 -5.606 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.147 -12.714 -6.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.137 -15.221 -4.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 14.970 -11.529 -4.967 1.00 0.00 H new ATOM 0 HH2 TRP A 97 16.939 -12.776 -4.115 1.00 0.00 H new ATOM 282 N THR A 98 12.906 -16.491 -9.501 1.00 0.00 N ATOM 283 CA THR A 98 13.133 -17.547 -10.513 1.00 0.00 C ATOM 284 C THR A 98 11.856 -18.375 -10.750 1.00 0.00 C ATOM 285 O THR A 98 11.560 -18.772 -11.878 1.00 0.00 O ATOM 286 CB THR A 98 14.289 -18.468 -10.084 1.00 0.00 C ATOM 287 OG1 THR A 98 15.410 -17.711 -9.674 1.00 0.00 O ATOM 288 CG2 THR A 98 14.764 -19.392 -11.205 1.00 0.00 C ATOM 0 H THR A 98 13.562 -16.527 -8.720 1.00 0.00 H new ATOM 0 HA THR A 98 13.401 -17.058 -11.449 1.00 0.00 H new ATOM 0 HB THR A 98 13.889 -19.068 -9.266 1.00 0.00 H new ATOM 0 HG1 THR A 98 16.132 -18.316 -9.404 1.00 0.00 H new ATOM 0 HG21 THR A 98 15.580 -20.016 -10.841 1.00 0.00 H new ATOM 0 HG22 THR A 98 13.938 -20.026 -11.528 1.00 0.00 H new ATOM 0 HG23 THR A 98 15.113 -18.794 -12.047 1.00 0.00 H new ATOM 296 N ASP A 99 11.074 -18.589 -9.687 1.00 0.00 N ATOM 297 CA ASP A 99 9.706 -19.116 -9.731 1.00 0.00 C ATOM 298 C ASP A 99 8.714 -17.949 -9.941 1.00 0.00 C ATOM 299 O ASP A 99 8.835 -16.896 -9.308 1.00 0.00 O ATOM 300 CB ASP A 99 9.441 -19.852 -8.406 1.00 0.00 C ATOM 301 CG ASP A 99 8.030 -20.443 -8.276 1.00 0.00 C ATOM 302 OD1 ASP A 99 7.343 -20.674 -9.297 1.00 0.00 O ATOM 303 OD2 ASP A 99 7.604 -20.693 -7.126 1.00 0.00 O ATOM 0 H ASP A 99 11.388 -18.393 -8.737 1.00 0.00 H new ATOM 0 HA ASP A 99 9.576 -19.813 -10.559 1.00 0.00 H new ATOM 0 HB2 ASP A 99 10.169 -20.656 -8.300 1.00 0.00 H new ATOM 0 HB3 ASP A 99 9.608 -19.160 -7.581 1.00 0.00 H new ATOM 308 N CYS A 100 7.735 -18.122 -10.835 1.00 0.00 N ATOM 309 CA CYS A 100 6.789 -17.074 -11.245 1.00 0.00 C ATOM 310 C CYS A 100 5.844 -16.586 -10.127 1.00 0.00 C ATOM 311 O CYS A 100 5.306 -15.479 -10.226 1.00 0.00 O ATOM 312 CB CYS A 100 5.975 -17.583 -12.443 1.00 0.00 C ATOM 313 SG CYS A 100 7.071 -17.898 -13.860 1.00 0.00 S ATOM 0 H CYS A 100 7.573 -19.013 -11.305 1.00 0.00 H new ATOM 0 HA CYS A 100 7.387 -16.202 -11.512 1.00 0.00 H new ATOM 0 HB2 CYS A 100 5.448 -18.498 -12.171 1.00 0.00 H new ATOM 0 HB3 CYS A 100 5.218 -16.848 -12.716 1.00 0.00 H new ATOM 0 HG CYS A 100 6.368 -18.330 -14.865 1.00 0.00 H new ATOM 319 N ARG A 101 5.633 -17.385 -9.071 1.00 0.00 N ATOM 320 CA ARG A 101 4.873 -16.989 -7.870 1.00 0.00 C ATOM 321 C ARG A 101 5.558 -15.835 -7.124 1.00 0.00 C ATOM 322 O ARG A 101 6.787 -15.763 -7.059 1.00 0.00 O ATOM 323 CB ARG A 101 4.705 -18.202 -6.935 1.00 0.00 C ATOM 324 CG ARG A 101 3.760 -19.263 -7.529 1.00 0.00 C ATOM 325 CD ARG A 101 3.625 -20.499 -6.628 1.00 0.00 C ATOM 326 NE ARG A 101 4.878 -21.273 -6.585 1.00 0.00 N ATOM 327 CZ ARG A 101 5.064 -22.488 -6.113 1.00 0.00 C ATOM 328 NH1 ARG A 101 4.109 -23.198 -5.581 1.00 0.00 N ATOM 329 NH2 ARG A 101 6.253 -23.006 -6.182 1.00 0.00 N ATOM 0 H ARG A 101 5.990 -18.339 -9.024 1.00 0.00 H new ATOM 0 HA ARG A 101 3.892 -16.639 -8.191 1.00 0.00 H new ATOM 0 HB2 ARG A 101 5.680 -18.651 -6.745 1.00 0.00 H new ATOM 0 HB3 ARG A 101 4.315 -17.867 -5.974 1.00 0.00 H new ATOM 0 HG2 ARG A 101 2.776 -18.822 -7.685 1.00 0.00 H new ATOM 0 HG3 ARG A 101 4.131 -19.569 -8.507 1.00 0.00 H new ATOM 0 HD2 ARG A 101 3.353 -20.188 -5.619 1.00 0.00 H new ATOM 0 HD3 ARG A 101 2.817 -21.132 -6.995 1.00 0.00 H new ATOM 0 HE ARG A 101 5.703 -20.811 -6.968 1.00 0.00 H new ATOM 0 HH11 ARG A 101 3.165 -22.816 -5.516 1.00 0.00 H new ATOM 0 HH12 ARG A 101 4.305 -24.135 -5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 101 7.018 -22.473 -6.595 1.00 0.00 H new ATOM 0 HH22 ARG A 101 6.422 -23.946 -5.823 1.00 0.00 H new ATOM 343 N TYR A 102 4.759 -14.949 -6.529 1.00 0.00 N ATOM 344 CA TYR A 102 5.250 -13.923 -5.602 1.00 0.00 C ATOM 345 C TYR A 102 5.497 -14.520 -4.205 1.00 0.00 C ATOM 346 O TYR A 102 4.819 -15.467 -3.790 1.00 0.00 O ATOM 347 CB TYR A 102 4.240 -12.767 -5.521 1.00 0.00 C ATOM 348 CG TYR A 102 4.141 -11.949 -6.797 1.00 0.00 C ATOM 349 CD1 TYR A 102 5.041 -10.888 -7.016 1.00 0.00 C ATOM 350 CD2 TYR A 102 3.171 -12.258 -7.770 1.00 0.00 C ATOM 351 CE1 TYR A 102 4.997 -10.154 -8.218 1.00 0.00 C ATOM 352 CE2 TYR A 102 3.117 -11.522 -8.970 1.00 0.00 C ATOM 353 CZ TYR A 102 4.037 -10.476 -9.202 1.00 0.00 C ATOM 354 OH TYR A 102 3.988 -9.782 -10.370 1.00 0.00 O ATOM 0 H TYR A 102 3.750 -14.921 -6.675 1.00 0.00 H new ATOM 0 HA TYR A 102 6.199 -13.540 -5.977 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.256 -13.172 -5.283 1.00 0.00 H new ATOM 0 HB3 TYR A 102 4.521 -12.108 -4.699 1.00 0.00 H new ATOM 0 HD1 TYR A 102 5.769 -10.636 -6.259 1.00 0.00 H new ATOM 0 HD2 TYR A 102 2.468 -13.059 -7.596 1.00 0.00 H new ATOM 0 HE1 TYR A 102 5.695 -9.348 -8.386 1.00 0.00 H new ATOM 0 HE2 TYR A 102 2.371 -11.758 -9.714 1.00 0.00 H new ATOM 0 HH TYR A 102 3.268 -10.137 -10.932 1.00 0.00 H new ATOM 364 N TYR A 103 6.436 -13.933 -3.460 1.00 0.00 N ATOM 365 CA TYR A 103 6.862 -14.386 -2.126 1.00 0.00 C ATOM 366 C TYR A 103 7.144 -13.200 -1.187 1.00 0.00 C ATOM 367 O TYR A 103 7.505 -12.121 -1.671 1.00 0.00 O ATOM 368 CB TYR A 103 8.143 -15.217 -2.273 1.00 0.00 C ATOM 369 CG TYR A 103 7.948 -16.591 -2.885 1.00 0.00 C ATOM 370 CD1 TYR A 103 7.523 -17.661 -2.074 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.198 -16.801 -4.255 1.00 0.00 C ATOM 372 CE1 TYR A 103 7.351 -18.941 -2.631 1.00 0.00 C ATOM 373 CE2 TYR A 103 8.022 -18.080 -4.818 1.00 0.00 C ATOM 374 CZ TYR A 103 7.598 -19.154 -4.004 1.00 0.00 C ATOM 375 OH TYR A 103 7.422 -20.396 -4.524 1.00 0.00 O ATOM 0 H TYR A 103 6.939 -13.103 -3.775 1.00 0.00 H new ATOM 0 HA TYR A 103 6.057 -14.979 -1.693 1.00 0.00 H new ATOM 0 HB2 TYR A 103 8.851 -14.660 -2.886 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.597 -15.335 -1.289 1.00 0.00 H new ATOM 0 HD1 TYR A 103 7.329 -17.499 -1.024 1.00 0.00 H new ATOM 0 HD2 TYR A 103 8.525 -15.980 -4.875 1.00 0.00 H new ATOM 0 HE1 TYR A 103 7.029 -19.762 -2.007 1.00 0.00 H new ATOM 0 HE2 TYR A 103 8.211 -18.239 -5.869 1.00 0.00 H new ATOM 0 HH TYR A 103 7.822 -20.436 -5.418 1.00 0.00 H new ATOM 385 N PRO A 104 7.027 -13.383 0.146 1.00 0.00 N ATOM 386 CA PRO A 104 7.352 -12.347 1.124 1.00 0.00 C ATOM 387 C PRO A 104 8.853 -12.032 1.126 1.00 0.00 C ATOM 388 O PRO A 104 9.706 -12.922 1.215 1.00 0.00 O ATOM 389 CB PRO A 104 6.865 -12.880 2.475 1.00 0.00 C ATOM 390 CG PRO A 104 6.918 -14.397 2.307 1.00 0.00 C ATOM 391 CD PRO A 104 6.589 -14.597 0.827 1.00 0.00 C ATOM 0 HA PRO A 104 6.865 -11.401 0.886 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.505 -12.545 3.292 1.00 0.00 H new ATOM 0 HB3 PRO A 104 5.855 -12.537 2.700 1.00 0.00 H new ATOM 0 HG2 PRO A 104 7.901 -14.796 2.558 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.196 -14.899 2.951 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.101 -15.473 0.429 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.521 -14.760 0.684 1.00 0.00 H new ATOM 399 N ALA A 105 9.167 -10.743 1.050 1.00 0.00 N ATOM 400 CA ALA A 105 10.514 -10.193 0.978 1.00 0.00 C ATOM 401 C ALA A 105 10.581 -8.831 1.696 1.00 0.00 C ATOM 402 O ALA A 105 9.577 -8.331 2.211 1.00 0.00 O ATOM 403 CB ALA A 105 10.885 -10.076 -0.511 1.00 0.00 C ATOM 0 H ALA A 105 8.451 -10.017 1.036 1.00 0.00 H new ATOM 0 HA ALA A 105 11.229 -10.843 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 105 11.891 -9.666 -0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 105 10.851 -11.063 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.177 -9.416 -1.012 1.00 0.00 H new ATOM 409 N LYS A 106 11.759 -8.203 1.704 1.00 0.00 N ATOM 410 CA LYS A 106 11.963 -6.822 2.166 1.00 0.00 C ATOM 411 C LYS A 106 13.006 -6.096 1.317 1.00 0.00 C ATOM 412 O LYS A 106 13.899 -6.726 0.749 1.00 0.00 O ATOM 413 CB LYS A 106 12.332 -6.797 3.662 1.00 0.00 C ATOM 414 CG LYS A 106 13.609 -7.591 3.969 1.00 0.00 C ATOM 415 CD LYS A 106 14.033 -7.459 5.434 1.00 0.00 C ATOM 416 CE LYS A 106 15.319 -8.266 5.635 1.00 0.00 C ATOM 417 NZ LYS A 106 15.854 -8.136 7.013 1.00 0.00 N ATOM 0 H LYS A 106 12.619 -8.648 1.383 1.00 0.00 H new ATOM 0 HA LYS A 106 11.023 -6.284 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.465 -5.764 3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 106 11.506 -7.206 4.243 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.447 -8.643 3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 106 14.416 -7.241 3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 106 14.197 -6.412 5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 106 13.246 -7.828 6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 106 15.124 -9.317 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 106 16.072 -7.930 4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 16.724 -8.699 7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 16.066 -7.137 7.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 15.147 -8.481 7.694 1.00 0.00 H new ATOM 431 N ILE A 107 12.893 -4.773 1.240 1.00 0.00 N ATOM 432 CA ILE A 107 13.843 -3.899 0.543 1.00 0.00 C ATOM 433 C ILE A 107 15.117 -3.748 1.385 1.00 0.00 C ATOM 434 O ILE A 107 15.053 -3.378 2.555 1.00 0.00 O ATOM 435 CB ILE A 107 13.203 -2.521 0.254 1.00 0.00 C ATOM 436 CG1 ILE A 107 11.875 -2.671 -0.528 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.192 -1.642 -0.529 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.153 -1.346 -0.796 1.00 0.00 C ATOM 0 H ILE A 107 12.121 -4.263 1.670 1.00 0.00 H new ATOM 0 HA ILE A 107 14.107 -4.349 -0.414 1.00 0.00 H new ATOM 0 HB ILE A 107 12.974 -2.042 1.206 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.080 -3.160 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.209 -3.329 0.031 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.737 -0.672 -0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.099 -1.502 0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.443 -2.128 -1.472 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.233 -1.538 -1.348 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.914 -0.864 0.152 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.798 -0.692 -1.383 1.00 0.00 H new ATOM 450 N GLU A 108 16.278 -3.976 0.777 1.00 0.00 N ATOM 451 CA GLU A 108 17.597 -3.741 1.383 1.00 0.00 C ATOM 452 C GLU A 108 18.208 -2.398 0.943 1.00 0.00 C ATOM 453 O GLU A 108 18.886 -1.747 1.742 1.00 0.00 O ATOM 454 CB GLU A 108 18.549 -4.884 0.992 1.00 0.00 C ATOM 455 CG GLU A 108 18.199 -6.233 1.634 1.00 0.00 C ATOM 456 CD GLU A 108 18.415 -6.206 3.160 1.00 0.00 C ATOM 457 OE1 GLU A 108 19.586 -6.284 3.606 1.00 0.00 O ATOM 458 OE2 GLU A 108 17.422 -6.089 3.917 1.00 0.00 O ATOM 0 H GLU A 108 16.335 -4.338 -0.175 1.00 0.00 H new ATOM 0 HA GLU A 108 17.462 -3.706 2.464 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.540 -4.996 -0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.565 -4.610 1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.160 -6.482 1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 108 18.814 -7.018 1.192 1.00 0.00 H new ATOM 465 N ALA A 109 17.950 -1.964 -0.298 1.00 0.00 N ATOM 466 CA ALA A 109 18.396 -0.677 -0.845 1.00 0.00 C ATOM 467 C ALA A 109 17.538 -0.225 -2.045 1.00 0.00 C ATOM 468 O ALA A 109 16.899 -1.042 -2.714 1.00 0.00 O ATOM 469 CB ALA A 109 19.873 -0.793 -1.257 1.00 0.00 C ATOM 0 H ALA A 109 17.411 -2.514 -0.967 1.00 0.00 H new ATOM 0 HA ALA A 109 18.280 0.081 -0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.213 0.159 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.475 -1.050 -0.385 1.00 0.00 H new ATOM 0 HB3 ALA A 109 19.980 -1.570 -2.014 1.00 0.00 H new ATOM 475 N ILE A 110 17.567 1.079 -2.344 1.00 0.00 N ATOM 476 CA ILE A 110 16.770 1.737 -3.397 1.00 0.00 C ATOM 477 C ILE A 110 17.689 2.633 -4.237 1.00 0.00 C ATOM 478 O ILE A 110 18.424 3.458 -3.692 1.00 0.00 O ATOM 479 CB ILE A 110 15.606 2.546 -2.769 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.649 1.598 -2.010 1.00 0.00 C ATOM 481 CG2 ILE A 110 14.864 3.358 -3.850 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.433 2.272 -1.368 1.00 0.00 C ATOM 0 H ILE A 110 18.168 1.733 -1.843 1.00 0.00 H new ATOM 0 HA ILE A 110 16.327 0.984 -4.049 1.00 0.00 H new ATOM 0 HB ILE A 110 16.014 3.257 -2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.297 0.834 -2.703 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.214 1.086 -1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.051 3.919 -3.390 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.559 4.050 -4.326 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.458 2.679 -4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 110 12.826 1.521 -0.861 1.00 0.00 H new ATOM 0 HD12 ILE A 110 13.769 3.016 -0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 110 12.837 2.759 -2.140 1.00 0.00 H new ATOM 566 N PHE A 116 16.430 -1.971 -7.301 1.00 0.00 N ATOM 567 CA PHE A 116 15.918 -2.223 -5.957 1.00 0.00 C ATOM 568 C PHE A 116 16.510 -3.540 -5.442 1.00 0.00 C ATOM 569 O PHE A 116 16.167 -4.622 -5.931 1.00 0.00 O ATOM 570 CB PHE A 116 14.384 -2.283 -6.002 1.00 0.00 C ATOM 571 CG PHE A 116 13.713 -0.960 -6.324 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.664 -0.493 -7.653 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.156 -0.182 -5.292 1.00 0.00 C ATOM 574 CE1 PHE A 116 13.089 0.758 -7.941 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.562 1.057 -5.584 1.00 0.00 C ATOM 576 CZ PHE A 116 12.535 1.532 -6.907 1.00 0.00 C ATOM 0 HA PHE A 116 16.208 -1.421 -5.278 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.083 -3.020 -6.747 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.018 -2.637 -5.038 1.00 0.00 H new ATOM 0 HD1 PHE A 116 14.069 -1.097 -8.452 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.185 -0.538 -4.273 1.00 0.00 H new ATOM 0 HE1 PHE A 116 13.073 1.124 -8.957 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.125 1.646 -4.791 1.00 0.00 H new ATOM 0 HZ PHE A 116 12.089 2.490 -7.128 1.00 0.00 H new ATOM 586 N THR A 117 17.433 -3.459 -4.485 1.00 0.00 N ATOM 587 CA THR A 117 17.985 -4.636 -3.798 1.00 0.00 C ATOM 588 C THR A 117 16.965 -5.152 -2.787 1.00 0.00 C ATOM 589 O THR A 117 16.411 -4.368 -2.014 1.00 0.00 O ATOM 590 CB THR A 117 19.305 -4.306 -3.085 1.00 0.00 C ATOM 591 OG1 THR A 117 20.183 -3.655 -3.980 1.00 0.00 O ATOM 592 CG2 THR A 117 20.036 -5.559 -2.601 1.00 0.00 C ATOM 0 H THR A 117 17.823 -2.574 -4.160 1.00 0.00 H new ATOM 0 HA THR A 117 18.194 -5.402 -4.544 1.00 0.00 H new ATOM 0 HB THR A 117 19.043 -3.680 -2.232 1.00 0.00 H new ATOM 0 HG1 THR A 117 20.429 -4.270 -4.702 1.00 0.00 H new ATOM 0 HG21 THR A 117 20.962 -5.271 -2.104 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.402 -6.102 -1.900 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.265 -6.199 -3.453 1.00 0.00 H new ATOM 600 N VAL A 118 16.728 -6.463 -2.761 1.00 0.00 N ATOM 601 CA VAL A 118 15.735 -7.121 -1.897 1.00 0.00 C ATOM 602 C VAL A 118 16.290 -8.405 -1.276 1.00 0.00 C ATOM 603 O VAL A 118 17.142 -9.073 -1.867 1.00 0.00 O ATOM 604 CB VAL A 118 14.422 -7.434 -2.657 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.669 -6.160 -3.058 1.00 0.00 C ATOM 606 CG2 VAL A 118 14.626 -8.286 -3.920 1.00 0.00 C ATOM 0 H VAL A 118 17.233 -7.120 -3.356 1.00 0.00 H new ATOM 0 HA VAL A 118 15.509 -6.415 -1.098 1.00 0.00 H new ATOM 0 HB VAL A 118 13.833 -8.010 -1.944 1.00 0.00 H new ATOM 0 HG11 VAL A 118 12.755 -6.429 -3.588 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.415 -5.591 -2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.300 -5.554 -3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 118 13.663 -8.464 -4.398 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.283 -7.759 -4.612 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.077 -9.240 -3.646 1.00 0.00 H new ATOM 616 N GLN A 119 15.769 -8.772 -0.104 1.00 0.00 N ATOM 617 CA GLN A 119 16.100 -10.000 0.624 1.00 0.00 C ATOM 618 C GLN A 119 14.833 -10.825 0.880 1.00 0.00 C ATOM 619 O GLN A 119 13.805 -10.290 1.305 1.00 0.00 O ATOM 620 CB GLN A 119 16.830 -9.654 1.936 1.00 0.00 C ATOM 621 CG GLN A 119 17.220 -10.911 2.736 1.00 0.00 C ATOM 622 CD GLN A 119 18.139 -10.616 3.920 1.00 0.00 C ATOM 623 OE1 GLN A 119 17.871 -9.768 4.761 1.00 0.00 O ATOM 624 NE2 GLN A 119 19.245 -11.316 4.054 1.00 0.00 N ATOM 0 H GLN A 119 15.079 -8.201 0.383 1.00 0.00 H new ATOM 0 HA GLN A 119 16.771 -10.609 0.018 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.727 -9.077 1.709 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.190 -9.020 2.549 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.314 -11.396 3.101 1.00 0.00 H new ATOM 0 HG3 GLN A 119 17.714 -11.618 2.070 1.00 0.00 H new ATOM 0 HE21 GLN A 119 19.485 -12.027 3.363 1.00 0.00 H new ATOM 0 HE22 GLN A 119 19.862 -11.148 4.849 1.00 0.00 H new ATOM 633 N PHE A 120 14.913 -12.132 0.629 1.00 0.00 N ATOM 634 CA PHE A 120 13.828 -13.097 0.855 1.00 0.00 C ATOM 635 C PHE A 120 13.932 -13.752 2.243 1.00 0.00 C ATOM 636 O PHE A 120 14.984 -13.725 2.886 1.00 0.00 O ATOM 637 CB PHE A 120 13.863 -14.160 -0.260 1.00 0.00 C ATOM 638 CG PHE A 120 13.039 -13.834 -1.497 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.035 -12.539 -2.053 1.00 0.00 C ATOM 640 CD2 PHE A 120 12.268 -14.846 -2.101 1.00 0.00 C ATOM 641 CE1 PHE A 120 12.233 -12.249 -3.170 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.488 -14.562 -3.235 1.00 0.00 C ATOM 643 CZ PHE A 120 11.448 -13.257 -3.755 1.00 0.00 C ATOM 0 H PHE A 120 15.757 -12.564 0.252 1.00 0.00 H new ATOM 0 HA PHE A 120 12.875 -12.569 0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.899 -14.310 -0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.511 -15.106 0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 120 13.651 -11.766 -1.619 1.00 0.00 H new ATOM 0 HD2 PHE A 120 12.276 -15.845 -1.691 1.00 0.00 H new ATOM 0 HE1 PHE A 120 12.220 -11.250 -3.579 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.918 -15.348 -3.708 1.00 0.00 H new ATOM 0 HZ PHE A 120 10.816 -13.030 -4.601 1.00 0.00 H new ATOM 653 N TYR A 121 12.846 -14.394 2.685 1.00 0.00 N ATOM 654 CA TYR A 121 12.764 -15.139 3.952 1.00 0.00 C ATOM 655 C TYR A 121 13.837 -16.241 4.115 1.00 0.00 C ATOM 656 O TYR A 121 14.234 -16.562 5.236 1.00 0.00 O ATOM 657 CB TYR A 121 11.350 -15.728 4.095 1.00 0.00 C ATOM 658 CG TYR A 121 11.001 -16.801 3.073 1.00 0.00 C ATOM 659 CD1 TYR A 121 10.435 -16.446 1.832 1.00 0.00 C ATOM 660 CD2 TYR A 121 11.266 -18.156 3.359 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.146 -17.438 0.876 1.00 0.00 C ATOM 662 CE2 TYR A 121 10.975 -19.153 2.406 1.00 0.00 C ATOM 663 CZ TYR A 121 10.414 -18.794 1.160 1.00 0.00 C ATOM 664 OH TYR A 121 10.131 -19.750 0.235 1.00 0.00 O ATOM 0 H TYR A 121 11.973 -14.412 2.158 1.00 0.00 H new ATOM 0 HA TYR A 121 12.969 -14.427 4.752 1.00 0.00 H new ATOM 0 HB2 TYR A 121 11.247 -16.150 5.095 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.624 -14.919 4.014 1.00 0.00 H new ATOM 0 HD1 TYR A 121 10.222 -15.410 1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 121 11.694 -18.431 4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 121 9.719 -17.161 -0.076 1.00 0.00 H new ATOM 0 HE2 TYR A 121 11.181 -20.190 2.628 1.00 0.00 H new ATOM 0 HH TYR A 121 10.377 -20.630 0.589 1.00 0.00 H new ATOM 674 N ASP A 122 14.332 -16.805 3.006 1.00 0.00 N ATOM 675 CA ASP A 122 15.429 -17.784 2.971 1.00 0.00 C ATOM 676 C ASP A 122 16.807 -17.188 3.345 1.00 0.00 C ATOM 677 O ASP A 122 17.711 -17.917 3.759 1.00 0.00 O ATOM 678 CB ASP A 122 15.468 -18.391 1.561 1.00 0.00 C ATOM 679 CG ASP A 122 16.510 -19.512 1.423 1.00 0.00 C ATOM 680 OD1 ASP A 122 16.296 -20.609 1.996 1.00 0.00 O ATOM 681 OD2 ASP A 122 17.526 -19.310 0.717 1.00 0.00 O ATOM 0 H ASP A 122 13.969 -16.586 2.078 1.00 0.00 H new ATOM 0 HA ASP A 122 15.232 -18.544 3.727 1.00 0.00 H new ATOM 0 HB2 ASP A 122 14.482 -18.785 1.313 1.00 0.00 H new ATOM 0 HB3 ASP A 122 15.689 -17.605 0.838 1.00 0.00 H new ATOM 686 N GLY A 123 16.972 -15.867 3.208 1.00 0.00 N ATOM 687 CA GLY A 123 18.200 -15.115 3.502 1.00 0.00 C ATOM 688 C GLY A 123 18.921 -14.586 2.253 1.00 0.00 C ATOM 689 O GLY A 123 19.701 -13.636 2.358 1.00 0.00 O ATOM 0 H GLY A 123 16.219 -15.265 2.874 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.953 -14.274 4.150 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.883 -15.757 4.059 1.00 0.00 H new ATOM 693 N VAL A 124 18.655 -15.170 1.076 1.00 0.00 N ATOM 694 CA VAL A 124 19.212 -14.758 -0.230 1.00 0.00 C ATOM 695 C VAL A 124 18.890 -13.295 -0.574 1.00 0.00 C ATOM 696 O VAL A 124 17.807 -12.796 -0.254 1.00 0.00 O ATOM 697 CB VAL A 124 18.744 -15.725 -1.343 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.229 -15.702 -1.586 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.460 -15.478 -2.678 1.00 0.00 C ATOM 0 H VAL A 124 18.026 -15.969 0.999 1.00 0.00 H new ATOM 0 HA VAL A 124 20.298 -14.817 -0.157 1.00 0.00 H new ATOM 0 HB VAL A 124 19.013 -16.711 -0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 124 16.977 -16.405 -2.380 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.709 -15.986 -0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 124 16.923 -14.698 -1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.094 -16.184 -3.423 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.262 -14.460 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.533 -15.614 -2.546 1.00 0.00 H new ATOM 709 N ILE A 125 19.823 -12.620 -1.258 1.00 0.00 N ATOM 710 CA ILE A 125 19.739 -11.205 -1.654 1.00 0.00 C ATOM 711 C ILE A 125 20.025 -11.076 -3.158 1.00 0.00 C ATOM 712 O ILE A 125 21.029 -11.600 -3.650 1.00 0.00 O ATOM 713 CB ILE A 125 20.721 -10.327 -0.834 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.567 -10.556 0.688 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.522 -8.836 -1.178 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.460 -9.677 1.574 1.00 0.00 C ATOM 0 H ILE A 125 20.691 -13.060 -1.563 1.00 0.00 H new ATOM 0 HA ILE A 125 18.731 -10.846 -1.445 1.00 0.00 H new ATOM 0 HB ILE A 125 21.734 -10.624 -1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 125 19.526 -10.382 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 125 20.783 -11.602 0.906 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.218 -8.232 -0.595 1.00 0.00 H new ATOM 0 HG22 ILE A 125 20.708 -8.680 -2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.500 -8.541 -0.942 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.278 -9.913 2.622 1.00 0.00 H new ATOM 0 HD12 ILE A 125 22.507 -9.866 1.336 1.00 0.00 H new ATOM 0 HD13 ILE A 125 21.231 -8.627 1.394 1.00 0.00 H new ATOM 728 N ARG A 126 19.155 -10.360 -3.881 1.00 0.00 N ATOM 729 CA ARG A 126 19.274 -10.033 -5.319 1.00 0.00 C ATOM 730 C ARG A 126 18.777 -8.608 -5.604 1.00 0.00 C ATOM 731 O ARG A 126 18.226 -7.948 -4.723 1.00 0.00 O ATOM 732 CB ARG A 126 18.492 -11.069 -6.163 1.00 0.00 C ATOM 733 CG ARG A 126 19.087 -12.488 -6.202 1.00 0.00 C ATOM 734 CD ARG A 126 20.456 -12.540 -6.892 1.00 0.00 C ATOM 735 NE ARG A 126 20.952 -13.924 -7.007 1.00 0.00 N ATOM 736 CZ ARG A 126 22.036 -14.318 -7.652 1.00 0.00 C ATOM 737 NH1 ARG A 126 22.814 -13.484 -8.284 1.00 0.00 N ATOM 738 NH2 ARG A 126 22.362 -15.579 -7.678 1.00 0.00 N ATOM 0 H ARG A 126 18.308 -9.972 -3.466 1.00 0.00 H new ATOM 0 HA ARG A 126 20.327 -10.077 -5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 126 17.475 -11.132 -5.775 1.00 0.00 H new ATOM 0 HB3 ARG A 126 18.421 -10.697 -7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 126 19.184 -12.864 -5.184 1.00 0.00 H new ATOM 0 HG3 ARG A 126 18.397 -13.152 -6.723 1.00 0.00 H new ATOM 0 HD2 ARG A 126 20.381 -12.096 -7.885 1.00 0.00 H new ATOM 0 HD3 ARG A 126 21.172 -11.942 -6.328 1.00 0.00 H new ATOM 0 HE ARG A 126 20.404 -14.649 -6.543 1.00 0.00 H new ATOM 0 HH11 ARG A 126 22.594 -12.488 -8.292 1.00 0.00 H new ATOM 0 HH12 ARG A 126 23.642 -13.828 -8.770 1.00 0.00 H new ATOM 0 HH21 ARG A 126 21.780 -16.266 -7.199 1.00 0.00 H new ATOM 0 HH22 ARG A 126 23.199 -15.879 -8.177 1.00 0.00 H new ATOM 752 N CYS A 127 18.947 -8.143 -6.840 1.00 0.00 N ATOM 753 CA CYS A 127 18.519 -6.819 -7.307 1.00 0.00 C ATOM 754 C CYS A 127 17.527 -6.958 -8.473 1.00 0.00 C ATOM 755 O CYS A 127 17.710 -7.797 -9.360 1.00 0.00 O ATOM 756 CB CYS A 127 19.753 -6.007 -7.731 1.00 0.00 C ATOM 757 SG CYS A 127 20.938 -5.815 -6.364 1.00 0.00 S ATOM 0 H CYS A 127 19.401 -8.692 -7.570 1.00 0.00 H new ATOM 0 HA CYS A 127 18.011 -6.294 -6.498 1.00 0.00 H new ATOM 0 HB2 CYS A 127 20.243 -6.502 -8.570 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.439 -5.024 -8.080 1.00 0.00 H new ATOM 0 HG CYS A 127 21.962 -5.125 -6.771 1.00 0.00 H new ATOM 763 N LEU A 128 16.481 -6.127 -8.473 1.00 0.00 N ATOM 764 CA LEU A 128 15.357 -6.172 -9.418 1.00 0.00 C ATOM 765 C LEU A 128 14.905 -4.761 -9.830 1.00 0.00 C ATOM 766 O LEU A 128 15.275 -3.757 -9.214 1.00 0.00 O ATOM 767 CB LEU A 128 14.177 -6.915 -8.747 1.00 0.00 C ATOM 768 CG LEU A 128 14.346 -8.430 -8.528 1.00 0.00 C ATOM 769 CD1 LEU A 128 13.149 -8.964 -7.738 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.423 -9.199 -9.847 1.00 0.00 C ATOM 0 H LEU A 128 16.388 -5.375 -7.790 1.00 0.00 H new ATOM 0 HA LEU A 128 15.681 -6.693 -10.319 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.989 -6.451 -7.779 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.286 -6.757 -9.355 1.00 0.00 H new ATOM 0 HG LEU A 128 15.280 -8.576 -7.985 1.00 0.00 H new ATOM 0 HD11 LEU A 128 13.266 -10.036 -7.581 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.096 -8.460 -6.773 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.232 -8.777 -8.296 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.542 -10.263 -9.642 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.507 -9.039 -10.415 1.00 0.00 H new ATOM 0 HD23 LEU A 128 15.275 -8.844 -10.426 1.00 0.00 H new ATOM 782 N LYS A 129 14.072 -4.685 -10.873 1.00 0.00 N ATOM 783 CA LYS A 129 13.346 -3.466 -11.264 1.00 0.00 C ATOM 784 C LYS A 129 12.014 -3.381 -10.510 1.00 0.00 C ATOM 785 O LYS A 129 11.428 -4.404 -10.153 1.00 0.00 O ATOM 786 CB LYS A 129 13.084 -3.479 -12.786 1.00 0.00 C ATOM 787 CG LYS A 129 14.351 -3.522 -13.662 1.00 0.00 C ATOM 788 CD LYS A 129 15.380 -2.406 -13.415 1.00 0.00 C ATOM 789 CE LYS A 129 14.830 -1.004 -13.705 1.00 0.00 C ATOM 790 NZ LYS A 129 15.894 0.031 -13.594 1.00 0.00 N ATOM 0 H LYS A 129 13.878 -5.481 -11.481 1.00 0.00 H new ATOM 0 HA LYS A 129 13.953 -2.597 -11.010 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.465 -4.343 -13.026 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.508 -2.591 -13.048 1.00 0.00 H new ATOM 0 HG2 LYS A 129 14.843 -4.483 -13.508 1.00 0.00 H new ATOM 0 HG3 LYS A 129 14.047 -3.483 -14.708 1.00 0.00 H new ATOM 0 HD2 LYS A 129 15.714 -2.451 -12.378 1.00 0.00 H new ATOM 0 HD3 LYS A 129 16.255 -2.583 -14.040 1.00 0.00 H new ATOM 0 HE2 LYS A 129 14.400 -0.980 -14.706 1.00 0.00 H new ATOM 0 HE3 LYS A 129 14.024 -0.776 -13.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 15.490 0.968 -13.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 16.286 0.024 -12.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 16.650 -0.174 -14.278 1.00 0.00 H new ATOM 804 N ARG A 130 11.476 -2.163 -10.370 1.00 0.00 N ATOM 805 CA ARG A 130 10.118 -1.899 -9.842 1.00 0.00 C ATOM 806 C ARG A 130 9.003 -2.707 -10.523 1.00 0.00 C ATOM 807 O ARG A 130 8.003 -3.031 -9.890 1.00 0.00 O ATOM 808 CB ARG A 130 9.808 -0.388 -9.864 1.00 0.00 C ATOM 809 CG ARG A 130 9.491 0.226 -11.242 1.00 0.00 C ATOM 810 CD ARG A 130 10.705 0.374 -12.171 1.00 0.00 C ATOM 811 NE ARG A 130 10.356 1.083 -13.419 1.00 0.00 N ATOM 812 CZ ARG A 130 10.321 2.391 -13.616 1.00 0.00 C ATOM 813 NH1 ARG A 130 10.592 3.251 -12.675 1.00 0.00 N ATOM 814 NH2 ARG A 130 10.006 2.868 -14.786 1.00 0.00 N ATOM 0 H ARG A 130 11.977 -1.312 -10.624 1.00 0.00 H new ATOM 0 HA ARG A 130 10.130 -2.248 -8.809 1.00 0.00 H new ATOM 0 HB2 ARG A 130 8.960 -0.203 -9.204 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.662 0.142 -9.442 1.00 0.00 H new ATOM 0 HG2 ARG A 130 8.744 -0.394 -11.738 1.00 0.00 H new ATOM 0 HG3 ARG A 130 9.042 1.208 -11.093 1.00 0.00 H new ATOM 0 HD2 ARG A 130 11.495 0.917 -11.653 1.00 0.00 H new ATOM 0 HD3 ARG A 130 11.101 -0.612 -12.412 1.00 0.00 H new ATOM 0 HE ARG A 130 10.115 0.498 -14.219 1.00 0.00 H new ATOM 0 HH11 ARG A 130 10.843 2.924 -11.742 1.00 0.00 H new ATOM 0 HH12 ARG A 130 10.553 4.251 -12.871 1.00 0.00 H new ATOM 0 HH21 ARG A 130 9.786 2.233 -15.553 1.00 0.00 H new ATOM 0 HH22 ARG A 130 9.980 3.877 -14.935 1.00 0.00 H new ATOM 828 N MET A 131 9.192 -3.066 -11.798 1.00 0.00 N ATOM 829 CA MET A 131 8.263 -3.875 -12.601 1.00 0.00 C ATOM 830 C MET A 131 8.128 -5.336 -12.118 1.00 0.00 C ATOM 831 O MET A 131 7.227 -6.048 -12.566 1.00 0.00 O ATOM 832 CB MET A 131 8.706 -3.836 -14.074 1.00 0.00 C ATOM 833 CG MET A 131 8.613 -2.422 -14.665 1.00 0.00 C ATOM 834 SD MET A 131 9.259 -2.251 -16.354 1.00 0.00 S ATOM 835 CE MET A 131 8.025 -3.198 -17.291 1.00 0.00 C ATOM 0 H MET A 131 10.025 -2.792 -12.319 1.00 0.00 H new ATOM 0 HA MET A 131 7.273 -3.434 -12.484 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.732 -4.196 -14.154 1.00 0.00 H new ATOM 0 HB3 MET A 131 8.084 -4.515 -14.658 1.00 0.00 H new ATOM 0 HG2 MET A 131 7.569 -2.110 -14.658 1.00 0.00 H new ATOM 0 HG3 MET A 131 9.155 -1.736 -14.014 1.00 0.00 H new ATOM 0 HE1 MET A 131 8.244 -3.127 -18.356 1.00 0.00 H new ATOM 0 HE2 MET A 131 8.057 -4.243 -16.983 1.00 0.00 H new ATOM 0 HE3 MET A 131 7.032 -2.793 -17.097 1.00 0.00 H new ATOM 845 N HIS A 132 8.992 -5.778 -11.194 1.00 0.00 N ATOM 846 CA HIS A 132 9.008 -7.140 -10.619 1.00 0.00 C ATOM 847 C HIS A 132 8.747 -7.171 -9.098 1.00 0.00 C ATOM 848 O HIS A 132 8.862 -8.227 -8.469 1.00 0.00 O ATOM 849 CB HIS A 132 10.317 -7.857 -10.995 1.00 0.00 C ATOM 850 CG HIS A 132 10.389 -8.233 -12.456 1.00 0.00 C ATOM 851 ND1 HIS A 132 10.240 -9.523 -12.975 1.00 0.00 N ATOM 852 CD2 HIS A 132 10.564 -7.361 -13.488 1.00 0.00 C ATOM 853 CE1 HIS A 132 10.336 -9.395 -14.311 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.531 -8.107 -14.645 1.00 0.00 N ATOM 0 H HIS A 132 9.725 -5.182 -10.810 1.00 0.00 H new ATOM 0 HA HIS A 132 8.171 -7.683 -11.058 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.161 -7.212 -10.750 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.418 -8.757 -10.389 1.00 0.00 H new ATOM 0 HD2 HIS A 132 10.702 -6.292 -13.413 1.00 0.00 H new ATOM 0 HE1 HIS A 132 10.266 -10.211 -15.015 1.00 0.00 H new ATOM 0 HE2 HIS A 132 10.636 -7.745 -15.593 1.00 0.00 H new ATOM 862 N ILE A 133 8.363 -6.033 -8.507 1.00 0.00 N ATOM 863 CA ILE A 133 8.117 -5.841 -7.064 1.00 0.00 C ATOM 864 C ILE A 133 6.730 -5.201 -6.867 1.00 0.00 C ATOM 865 O ILE A 133 6.298 -4.366 -7.667 1.00 0.00 O ATOM 866 CB ILE A 133 9.238 -4.974 -6.428 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.646 -5.576 -6.673 1.00 0.00 C ATOM 868 CG2 ILE A 133 9.009 -4.792 -4.912 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.796 -4.676 -6.201 1.00 0.00 C ATOM 0 H ILE A 133 8.207 -5.179 -9.042 1.00 0.00 H new ATOM 0 HA ILE A 133 8.131 -6.807 -6.560 1.00 0.00 H new ATOM 0 HB ILE A 133 9.193 -4.000 -6.915 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.715 -6.536 -6.161 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.766 -5.774 -7.738 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.809 -4.181 -4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 133 8.051 -4.299 -4.745 1.00 0.00 H new ATOM 0 HG23 ILE A 133 9.005 -5.767 -4.425 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.748 -5.165 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.755 -3.725 -6.731 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.703 -4.498 -5.130 1.00 0.00 H new ATOM 881 N LYS A 134 6.027 -5.579 -5.793 1.00 0.00 N ATOM 882 CA LYS A 134 4.689 -5.089 -5.423 1.00 0.00 C ATOM 883 C LYS A 134 4.589 -4.848 -3.914 1.00 0.00 C ATOM 884 O LYS A 134 5.225 -5.541 -3.119 1.00 0.00 O ATOM 885 CB LYS A 134 3.611 -6.112 -5.841 1.00 0.00 C ATOM 886 CG LYS A 134 3.586 -6.433 -7.347 1.00 0.00 C ATOM 887 CD LYS A 134 2.521 -7.481 -7.716 1.00 0.00 C ATOM 888 CE LYS A 134 1.071 -7.050 -7.444 1.00 0.00 C ATOM 889 NZ LYS A 134 0.644 -5.924 -8.316 1.00 0.00 N ATOM 0 H LYS A 134 6.388 -6.263 -5.128 1.00 0.00 H new ATOM 0 HA LYS A 134 4.525 -4.146 -5.944 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.772 -7.037 -5.288 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.633 -5.731 -5.547 1.00 0.00 H new ATOM 0 HG2 LYS A 134 3.396 -5.517 -7.906 1.00 0.00 H new ATOM 0 HG3 LYS A 134 4.567 -6.796 -7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 134 2.621 -7.723 -8.774 1.00 0.00 H new ATOM 0 HD3 LYS A 134 2.724 -8.396 -7.159 1.00 0.00 H new ATOM 0 HE2 LYS A 134 0.406 -7.900 -7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 134 0.972 -6.755 -6.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 -0.340 -5.669 -8.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 1.260 -5.103 -8.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 0.712 -6.212 -9.313 1.00 0.00 H new ATOM 903 N ALA A 135 3.754 -3.895 -3.507 1.00 0.00 N ATOM 904 CA ALA A 135 3.384 -3.715 -2.103 1.00 0.00 C ATOM 905 C ALA A 135 2.481 -4.880 -1.649 1.00 0.00 C ATOM 906 O ALA A 135 1.523 -5.232 -2.348 1.00 0.00 O ATOM 907 CB ALA A 135 2.681 -2.360 -1.948 1.00 0.00 C ATOM 0 H ALA A 135 3.315 -3.226 -4.139 1.00 0.00 H new ATOM 0 HA ALA A 135 4.271 -3.720 -1.470 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.400 -2.213 -0.905 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.356 -1.562 -2.257 1.00 0.00 H new ATOM 0 HB3 ALA A 135 1.787 -2.341 -2.571 1.00 0.00 H new ATOM 913 N MET A 136 2.773 -5.490 -0.496 1.00 0.00 N ATOM 914 CA MET A 136 1.925 -6.552 0.063 1.00 0.00 C ATOM 915 C MET A 136 0.565 -6.000 0.560 1.00 0.00 C ATOM 916 O MET A 136 0.483 -4.823 0.936 1.00 0.00 O ATOM 917 CB MET A 136 2.696 -7.333 1.145 1.00 0.00 C ATOM 918 CG MET A 136 2.862 -6.608 2.481 1.00 0.00 C ATOM 919 SD MET A 136 3.622 -7.588 3.816 1.00 0.00 S ATOM 920 CE MET A 136 4.960 -8.453 2.944 1.00 0.00 C ATOM 0 H MET A 136 3.591 -5.267 0.071 1.00 0.00 H new ATOM 0 HA MET A 136 1.679 -7.258 -0.730 1.00 0.00 H new ATOM 0 HB2 MET A 136 2.182 -8.277 1.324 1.00 0.00 H new ATOM 0 HB3 MET A 136 3.685 -7.578 0.758 1.00 0.00 H new ATOM 0 HG2 MET A 136 3.468 -5.717 2.318 1.00 0.00 H new ATOM 0 HG3 MET A 136 1.881 -6.270 2.815 1.00 0.00 H new ATOM 0 HE1 MET A 136 5.578 -8.987 3.665 1.00 0.00 H new ATOM 0 HE2 MET A 136 4.533 -9.163 2.235 1.00 0.00 H new ATOM 0 HE3 MET A 136 5.573 -7.728 2.407 1.00 0.00 H new