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 Set 1.1: A 117 THR OG1 : rot -67:sc= 0.87 USER MOD Set 1.2: A 127 CYS SG : rot 180:sc= 0.743 USER MOD Single : A 88 LYS NZ :NH3+ -165:sc= 1.23 (180deg=0.967) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 CYS SG : rot 180:sc= 0.00176 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot 150:sc= 0 USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 GLN : amide:sc= 0.752 K(o=0.75,f=-0.0087) 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 178:sc= 0 (180deg=-0.0171) USER MOD Single : A 132 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 134 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 7.930 3.169 -0.378 1.00 0.00 N ATOM 101 CA PHE A 87 8.976 2.209 -0.006 1.00 0.00 C ATOM 102 C PHE A 87 10.151 2.912 0.694 1.00 0.00 C ATOM 103 O PHE A 87 10.448 4.083 0.440 1.00 0.00 O ATOM 104 CB PHE A 87 9.486 1.466 -1.257 1.00 0.00 C ATOM 105 CG PHE A 87 8.548 0.507 -1.985 1.00 0.00 C ATOM 106 CD1 PHE A 87 7.388 -0.023 -1.380 1.00 0.00 C ATOM 107 CD2 PHE A 87 8.881 0.104 -3.294 1.00 0.00 C ATOM 108 CE1 PHE A 87 6.563 -0.917 -2.087 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.068 -0.808 -3.992 1.00 0.00 C ATOM 110 CZ PHE A 87 6.902 -1.313 -3.391 1.00 0.00 C ATOM 0 HA PHE A 87 8.540 1.491 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 87 9.810 2.218 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.372 0.901 -0.965 1.00 0.00 H new ATOM 0 HD1 PHE A 87 7.132 0.259 -0.369 1.00 0.00 H new ATOM 0 HD2 PHE A 87 9.769 0.499 -3.766 1.00 0.00 H new ATOM 0 HE1 PHE A 87 5.665 -1.300 -1.625 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.340 -1.120 -4.990 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.269 -2.003 -3.930 1.00 0.00 H new ATOM 120 N LYS A 88 10.829 2.167 1.575 1.00 0.00 N ATOM 121 CA LYS A 88 11.994 2.596 2.366 1.00 0.00 C ATOM 122 C LYS A 88 12.842 1.384 2.774 1.00 0.00 C ATOM 123 O LYS A 88 12.368 0.249 2.724 1.00 0.00 O ATOM 124 CB LYS A 88 11.570 3.444 3.587 1.00 0.00 C ATOM 125 CG LYS A 88 10.512 2.863 4.548 1.00 0.00 C ATOM 126 CD LYS A 88 9.073 2.942 4.008 1.00 0.00 C ATOM 127 CE LYS A 88 8.049 2.899 5.145 1.00 0.00 C ATOM 128 NZ LYS A 88 6.668 2.853 4.611 1.00 0.00 N ATOM 0 H LYS A 88 10.569 1.200 1.767 1.00 0.00 H new ATOM 0 HA LYS A 88 12.613 3.239 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 88 12.466 3.660 4.169 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.194 4.397 3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 88 10.756 1.821 4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 88 10.564 3.397 5.497 1.00 0.00 H new ATOM 0 HD2 LYS A 88 8.947 3.862 3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 88 8.894 2.114 3.323 1.00 0.00 H new ATOM 0 HE2 LYS A 88 8.231 2.025 5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 88 8.168 3.776 5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 5.994 3.079 5.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 6.569 3.547 3.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 6.469 1.900 4.244 1.00 0.00 H new ATOM 142 N ALA A 89 14.091 1.610 3.178 1.00 0.00 N ATOM 143 CA ALA A 89 14.980 0.541 3.640 1.00 0.00 C ATOM 144 C ALA A 89 14.374 -0.218 4.844 1.00 0.00 C ATOM 145 O ALA A 89 14.020 0.388 5.860 1.00 0.00 O ATOM 146 CB ALA A 89 16.352 1.144 3.964 1.00 0.00 C ATOM 0 H ALA A 89 14.516 2.537 3.195 1.00 0.00 H new ATOM 0 HA ALA A 89 15.102 -0.200 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 89 17.023 0.357 4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 89 16.766 1.607 3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 89 16.243 1.897 4.745 1.00 0.00 H new ATOM 152 N GLY A 90 14.232 -1.540 4.717 1.00 0.00 N ATOM 153 CA GLY A 90 13.604 -2.425 5.707 1.00 0.00 C ATOM 154 C GLY A 90 12.100 -2.669 5.495 1.00 0.00 C ATOM 155 O GLY A 90 11.523 -3.503 6.196 1.00 0.00 O ATOM 0 H GLY A 90 14.562 -2.043 3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.119 -3.386 5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.752 -1.999 6.699 1.00 0.00 H new ATOM 159 N GLU A 91 11.450 -1.973 4.553 1.00 0.00 N ATOM 160 CA GLU A 91 10.036 -2.187 4.207 1.00 0.00 C ATOM 161 C GLU A 91 9.801 -3.592 3.626 1.00 0.00 C ATOM 162 O GLU A 91 10.556 -4.049 2.763 1.00 0.00 O ATOM 163 CB GLU A 91 9.573 -1.103 3.214 1.00 0.00 C ATOM 164 CG GLU A 91 8.096 -1.171 2.799 1.00 0.00 C ATOM 165 CD GLU A 91 7.128 -0.938 3.975 1.00 0.00 C ATOM 166 OE1 GLU A 91 6.995 -1.827 4.850 1.00 0.00 O ATOM 167 OE2 GLU A 91 6.504 0.147 4.031 1.00 0.00 O ATOM 0 H GLU A 91 11.894 -1.238 4.003 1.00 0.00 H new ATOM 0 HA GLU A 91 9.446 -2.112 5.121 1.00 0.00 H new ATOM 0 HB2 GLU A 91 9.763 -0.125 3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.188 -1.171 2.316 1.00 0.00 H new ATOM 0 HG2 GLU A 91 7.907 -0.425 2.027 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.893 -2.146 2.357 1.00 0.00 H new ATOM 174 N GLU A 92 8.738 -4.265 4.077 1.00 0.00 N ATOM 175 CA GLU A 92 8.318 -5.570 3.556 1.00 0.00 C ATOM 176 C GLU A 92 7.406 -5.435 2.324 1.00 0.00 C ATOM 177 O GLU A 92 6.528 -4.570 2.258 1.00 0.00 O ATOM 178 CB GLU A 92 7.682 -6.431 4.661 1.00 0.00 C ATOM 179 CG GLU A 92 6.400 -5.858 5.283 1.00 0.00 C ATOM 180 CD GLU A 92 5.928 -6.737 6.456 1.00 0.00 C ATOM 181 OE1 GLU A 92 6.466 -6.589 7.581 1.00 0.00 O ATOM 182 OE2 GLU A 92 5.017 -7.578 6.264 1.00 0.00 O ATOM 0 H GLU A 92 8.137 -3.915 4.823 1.00 0.00 H new ATOM 0 HA GLU A 92 9.214 -6.090 3.216 1.00 0.00 H new ATOM 0 HB2 GLU A 92 7.458 -7.415 4.249 1.00 0.00 H new ATOM 0 HB3 GLU A 92 8.417 -6.577 5.453 1.00 0.00 H new ATOM 0 HG2 GLU A 92 6.582 -4.842 5.633 1.00 0.00 H new ATOM 0 HG3 GLU A 92 5.617 -5.800 4.527 1.00 0.00 H new ATOM 189 N VAL A 93 7.637 -6.301 1.337 1.00 0.00 N ATOM 190 CA VAL A 93 7.034 -6.266 -0.006 1.00 0.00 C ATOM 191 C VAL A 93 6.912 -7.675 -0.590 1.00 0.00 C ATOM 192 O VAL A 93 7.521 -8.626 -0.095 1.00 0.00 O ATOM 193 CB VAL A 93 7.879 -5.403 -0.977 1.00 0.00 C ATOM 194 CG1 VAL A 93 7.811 -3.913 -0.632 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.355 -5.827 -1.058 1.00 0.00 C ATOM 0 H VAL A 93 8.279 -7.085 1.452 1.00 0.00 H new ATOM 0 HA VAL A 93 6.042 -5.827 0.103 1.00 0.00 H new ATOM 0 HB VAL A 93 7.427 -5.575 -1.954 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.418 -3.348 -1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 93 6.777 -3.573 -0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.189 -3.756 0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.882 -5.178 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.812 -5.746 -0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.419 -6.859 -1.403 1.00 0.00 H new ATOM 205 N LEU A 94 6.147 -7.807 -1.674 1.00 0.00 N ATOM 206 CA LEU A 94 6.140 -9.009 -2.507 1.00 0.00 C ATOM 207 C LEU A 94 7.107 -8.810 -3.684 1.00 0.00 C ATOM 208 O LEU A 94 7.243 -7.700 -4.203 1.00 0.00 O ATOM 209 CB LEU A 94 4.728 -9.273 -3.048 1.00 0.00 C ATOM 210 CG LEU A 94 3.687 -9.785 -2.043 1.00 0.00 C ATOM 211 CD1 LEU A 94 2.370 -9.990 -2.796 1.00 0.00 C ATOM 212 CD2 LEU A 94 4.087 -11.112 -1.396 1.00 0.00 C ATOM 0 H LEU A 94 5.512 -7.079 -2.000 1.00 0.00 H new ATOM 0 HA LEU A 94 6.453 -9.863 -1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.353 -8.347 -3.484 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.804 -9.999 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 94 3.599 -9.048 -1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 94 1.609 -10.355 -2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.046 -9.043 -3.226 1.00 0.00 H new ATOM 0 HD13 LEU A 94 2.516 -10.719 -3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 94 3.312 -11.423 -0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 94 4.205 -11.872 -2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.030 -10.987 -0.863 1.00 0.00 H new ATOM 224 N ALA A 95 7.728 -9.887 -4.155 1.00 0.00 N ATOM 225 CA ALA A 95 8.560 -9.876 -5.357 1.00 0.00 C ATOM 226 C ALA A 95 8.484 -11.214 -6.109 1.00 0.00 C ATOM 227 O ALA A 95 8.382 -12.282 -5.496 1.00 0.00 O ATOM 228 CB ALA A 95 9.999 -9.541 -4.948 1.00 0.00 C ATOM 0 H ALA A 95 7.668 -10.802 -3.709 1.00 0.00 H new ATOM 0 HA ALA A 95 8.192 -9.117 -6.047 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.635 -9.528 -5.833 1.00 0.00 H new ATOM 0 HB2 ALA A 95 10.023 -8.562 -4.470 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.364 -10.295 -4.250 1.00 0.00 H new ATOM 234 N ARG A 96 8.525 -11.150 -7.445 1.00 0.00 N ATOM 235 CA ARG A 96 8.659 -12.323 -8.325 1.00 0.00 C ATOM 236 C ARG A 96 10.089 -12.879 -8.246 1.00 0.00 C ATOM 237 O ARG A 96 11.034 -12.129 -7.991 1.00 0.00 O ATOM 238 CB ARG A 96 8.265 -11.907 -9.755 1.00 0.00 C ATOM 239 CG ARG A 96 8.189 -13.091 -10.732 1.00 0.00 C ATOM 240 CD ARG A 96 7.699 -12.635 -12.111 1.00 0.00 C ATOM 241 NE ARG A 96 7.698 -13.745 -13.086 1.00 0.00 N ATOM 242 CZ ARG A 96 8.738 -14.221 -13.754 1.00 0.00 C ATOM 243 NH1 ARG A 96 9.941 -13.738 -13.619 1.00 0.00 N ATOM 244 NH2 ARG A 96 8.587 -15.209 -14.588 1.00 0.00 N ATOM 0 H ARG A 96 8.465 -10.269 -7.956 1.00 0.00 H new ATOM 0 HA ARG A 96 7.994 -13.126 -8.007 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.298 -11.405 -9.727 1.00 0.00 H new ATOM 0 HB3 ARG A 96 8.989 -11.183 -10.128 1.00 0.00 H new ATOM 0 HG2 ARG A 96 9.172 -13.553 -10.826 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.516 -13.851 -10.336 1.00 0.00 H new ATOM 0 HD2 ARG A 96 6.692 -12.227 -12.023 1.00 0.00 H new ATOM 0 HD3 ARG A 96 8.337 -11.831 -12.476 1.00 0.00 H new ATOM 0 HE ARG A 96 6.799 -14.193 -13.264 1.00 0.00 H new ATOM 0 HH11 ARG A 96 10.110 -12.962 -12.979 1.00 0.00 H new ATOM 0 HH12 ARG A 96 10.713 -14.136 -14.154 1.00 0.00 H new ATOM 0 HH21 ARG A 96 7.664 -15.620 -14.730 1.00 0.00 H new ATOM 0 HH22 ARG A 96 9.391 -15.572 -15.100 1.00 0.00 H new ATOM 258 N TRP A 97 10.261 -14.177 -8.496 1.00 0.00 N ATOM 259 CA TRP A 97 11.562 -14.865 -8.438 1.00 0.00 C ATOM 260 C TRP A 97 11.817 -15.733 -9.687 1.00 0.00 C ATOM 261 O TRP A 97 11.208 -15.515 -10.740 1.00 0.00 O ATOM 262 CB TRP A 97 11.633 -15.654 -7.117 1.00 0.00 C ATOM 263 CG TRP A 97 13.018 -15.881 -6.585 1.00 0.00 C ATOM 264 CD1 TRP A 97 13.631 -17.079 -6.436 1.00 0.00 C ATOM 265 CD2 TRP A 97 13.962 -14.888 -6.075 1.00 0.00 C ATOM 266 NE1 TRP A 97 14.883 -16.895 -5.877 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.121 -15.565 -5.591 1.00 0.00 C ATOM 268 CE3 TRP A 97 13.947 -13.479 -5.946 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.182 -14.890 -4.971 1.00 0.00 C ATOM 270 CZ3 TRP A 97 14.984 -12.799 -5.281 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.086 -13.503 -4.769 1.00 0.00 C ATOM 0 H TRP A 97 9.490 -14.795 -8.749 1.00 0.00 H new ATOM 0 HA TRP A 97 12.370 -14.134 -8.448 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.053 -15.122 -6.363 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.154 -16.622 -7.264 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.207 -18.033 -6.712 1.00 0.00 H new ATOM 0 HE1 TRP A 97 15.548 -17.648 -5.698 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.126 -12.916 -6.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.062 -15.429 -4.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 14.932 -11.727 -5.163 1.00 0.00 H new ATOM 0 HH2 TRP A 97 16.857 -12.980 -4.222 1.00 0.00 H new ATOM 282 N THR A 98 12.735 -16.704 -9.601 1.00 0.00 N ATOM 283 CA THR A 98 12.934 -17.752 -10.626 1.00 0.00 C ATOM 284 C THR A 98 11.628 -18.514 -10.910 1.00 0.00 C ATOM 285 O THR A 98 11.336 -18.857 -12.057 1.00 0.00 O ATOM 286 CB THR A 98 14.027 -18.741 -10.179 1.00 0.00 C ATOM 287 OG1 THR A 98 15.180 -18.047 -9.744 1.00 0.00 O ATOM 288 CG2 THR A 98 14.474 -19.689 -11.293 1.00 0.00 C ATOM 0 H THR A 98 13.372 -16.790 -8.809 1.00 0.00 H new ATOM 0 HA THR A 98 13.249 -17.258 -11.545 1.00 0.00 H new ATOM 0 HB THR A 98 13.577 -19.322 -9.374 1.00 0.00 H new ATOM 0 HG1 THR A 98 15.863 -18.691 -9.462 1.00 0.00 H new ATOM 0 HG21 THR A 98 15.245 -20.359 -10.913 1.00 0.00 H new ATOM 0 HG22 THR A 98 13.621 -20.275 -11.636 1.00 0.00 H new ATOM 0 HG23 THR A 98 14.875 -19.110 -12.125 1.00 0.00 H new ATOM 296 N ASP A 99 10.818 -18.740 -9.872 1.00 0.00 N ATOM 297 CA ASP A 99 9.435 -19.219 -9.972 1.00 0.00 C ATOM 298 C ASP A 99 8.484 -18.023 -10.226 1.00 0.00 C ATOM 299 O ASP A 99 8.653 -16.946 -9.645 1.00 0.00 O ATOM 300 CB ASP A 99 9.088 -19.963 -8.671 1.00 0.00 C ATOM 301 CG ASP A 99 7.708 -20.631 -8.718 1.00 0.00 C ATOM 302 OD1 ASP A 99 6.698 -19.922 -8.914 1.00 0.00 O ATOM 303 OD2 ASP A 99 7.607 -21.871 -8.562 1.00 0.00 O ATOM 0 H ASP A 99 11.115 -18.590 -8.908 1.00 0.00 H new ATOM 0 HA ASP A 99 9.320 -19.906 -10.810 1.00 0.00 H new ATOM 0 HB2 ASP A 99 9.847 -20.721 -8.478 1.00 0.00 H new ATOM 0 HB3 ASP A 99 9.119 -19.261 -7.837 1.00 0.00 H new ATOM 308 N CYS A 100 7.487 -18.204 -11.098 1.00 0.00 N ATOM 309 CA CYS A 100 6.535 -17.168 -11.512 1.00 0.00 C ATOM 310 C CYS A 100 5.642 -16.589 -10.391 1.00 0.00 C ATOM 311 O CYS A 100 5.117 -15.482 -10.566 1.00 0.00 O ATOM 312 CB CYS A 100 5.657 -17.728 -12.642 1.00 0.00 C ATOM 313 SG CYS A 100 6.672 -18.177 -14.082 1.00 0.00 S ATOM 0 H CYS A 100 7.315 -19.103 -11.549 1.00 0.00 H new ATOM 0 HA CYS A 100 7.141 -16.324 -11.842 1.00 0.00 H new ATOM 0 HB2 CYS A 100 5.113 -18.603 -12.287 1.00 0.00 H new ATOM 0 HB3 CYS A 100 4.913 -16.987 -12.932 1.00 0.00 H new ATOM 0 HG CYS A 100 5.908 -18.649 -15.021 1.00 0.00 H new ATOM 319 N ARG A 101 5.440 -17.291 -9.262 1.00 0.00 N ATOM 320 CA ARG A 101 4.716 -16.753 -8.091 1.00 0.00 C ATOM 321 C ARG A 101 5.452 -15.566 -7.448 1.00 0.00 C ATOM 322 O ARG A 101 6.666 -15.405 -7.585 1.00 0.00 O ATOM 323 CB ARG A 101 4.476 -17.860 -7.038 1.00 0.00 C ATOM 324 CG ARG A 101 3.169 -18.651 -7.229 1.00 0.00 C ATOM 325 CD ARG A 101 3.144 -19.616 -8.422 1.00 0.00 C ATOM 326 NE ARG A 101 4.146 -20.686 -8.271 1.00 0.00 N ATOM 327 CZ ARG A 101 4.026 -21.867 -7.701 1.00 0.00 C ATOM 328 NH1 ARG A 101 2.902 -22.296 -7.195 1.00 0.00 N ATOM 329 NH2 ARG A 101 5.057 -22.656 -7.618 1.00 0.00 N ATOM 0 H ARG A 101 5.773 -18.247 -9.133 1.00 0.00 H new ATOM 0 HA ARG A 101 3.755 -16.389 -8.454 1.00 0.00 H new ATOM 0 HB2 ARG A 101 5.314 -18.556 -7.064 1.00 0.00 H new ATOM 0 HB3 ARG A 101 4.469 -17.406 -6.047 1.00 0.00 H new ATOM 0 HG2 ARG A 101 2.974 -19.221 -6.320 1.00 0.00 H new ATOM 0 HG3 ARG A 101 2.349 -17.941 -7.342 1.00 0.00 H new ATOM 0 HD2 ARG A 101 2.151 -20.056 -8.515 1.00 0.00 H new ATOM 0 HD3 ARG A 101 3.335 -19.064 -9.342 1.00 0.00 H new ATOM 0 HE ARG A 101 5.065 -20.483 -8.665 1.00 0.00 H new ATOM 0 HH11 ARG A 101 2.069 -21.708 -7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 101 2.857 -23.219 -6.763 1.00 0.00 H new ATOM 0 HH21 ARG A 101 5.958 -22.360 -7.994 1.00 0.00 H new ATOM 0 HH22 ARG A 101 4.965 -23.571 -7.177 1.00 0.00 H new ATOM 343 N TYR A 102 4.704 -14.752 -6.702 1.00 0.00 N ATOM 344 CA TYR A 102 5.257 -13.718 -5.822 1.00 0.00 C ATOM 345 C TYR A 102 5.534 -14.300 -4.424 1.00 0.00 C ATOM 346 O TYR A 102 4.812 -15.183 -3.952 1.00 0.00 O ATOM 347 CB TYR A 102 4.275 -12.542 -5.707 1.00 0.00 C ATOM 348 CG TYR A 102 4.089 -11.749 -6.987 1.00 0.00 C ATOM 349 CD1 TYR A 102 4.979 -10.703 -7.299 1.00 0.00 C ATOM 350 CD2 TYR A 102 3.025 -12.049 -7.860 1.00 0.00 C ATOM 351 CE1 TYR A 102 4.822 -9.966 -8.489 1.00 0.00 C ATOM 352 CE2 TYR A 102 2.856 -11.308 -9.046 1.00 0.00 C ATOM 353 CZ TYR A 102 3.755 -10.267 -9.365 1.00 0.00 C ATOM 354 OH TYR A 102 3.584 -9.558 -10.512 1.00 0.00 O ATOM 0 H TYR A 102 3.685 -14.792 -6.691 1.00 0.00 H new ATOM 0 HA TYR A 102 6.194 -13.362 -6.251 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.306 -12.925 -5.388 1.00 0.00 H new ATOM 0 HB3 TYR A 102 4.625 -11.868 -4.925 1.00 0.00 H new ATOM 0 HD1 TYR A 102 5.786 -10.465 -6.622 1.00 0.00 H new ATOM 0 HD2 TYR A 102 2.339 -12.847 -7.620 1.00 0.00 H new ATOM 0 HE1 TYR A 102 5.515 -9.174 -8.731 1.00 0.00 H new ATOM 0 HE2 TYR A 102 2.037 -11.537 -9.712 1.00 0.00 H new ATOM 0 HH TYR A 102 2.802 -9.900 -10.994 1.00 0.00 H new ATOM 364 N TYR A 103 6.551 -13.769 -3.743 1.00 0.00 N ATOM 365 CA TYR A 103 7.031 -14.235 -2.436 1.00 0.00 C ATOM 366 C TYR A 103 7.395 -13.050 -1.518 1.00 0.00 C ATOM 367 O TYR A 103 7.759 -11.982 -2.026 1.00 0.00 O ATOM 368 CB TYR A 103 8.270 -15.113 -2.658 1.00 0.00 C ATOM 369 CG TYR A 103 8.004 -16.421 -3.377 1.00 0.00 C ATOM 370 CD1 TYR A 103 7.618 -17.562 -2.642 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.132 -16.499 -4.778 1.00 0.00 C ATOM 372 CE1 TYR A 103 7.360 -18.776 -3.308 1.00 0.00 C ATOM 373 CE2 TYR A 103 7.865 -17.707 -5.446 1.00 0.00 C ATOM 374 CZ TYR A 103 7.481 -18.849 -4.712 1.00 0.00 C ATOM 375 OH TYR A 103 7.227 -20.018 -5.357 1.00 0.00 O ATOM 0 H TYR A 103 7.084 -12.974 -4.097 1.00 0.00 H new ATOM 0 HA TYR A 103 6.238 -14.803 -1.949 1.00 0.00 H new ATOM 0 HB2 TYR A 103 9.003 -14.544 -3.229 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.720 -15.332 -1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 103 7.520 -17.504 -1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 103 8.436 -15.628 -5.340 1.00 0.00 H new ATOM 0 HE1 TYR A 103 7.070 -19.650 -2.744 1.00 0.00 H new ATOM 0 HE2 TYR A 103 7.954 -17.761 -6.521 1.00 0.00 H new ATOM 0 HH TYR A 103 6.887 -19.828 -6.256 1.00 0.00 H new ATOM 385 N PRO A 104 7.315 -13.211 -0.182 1.00 0.00 N ATOM 386 CA PRO A 104 7.631 -12.147 0.768 1.00 0.00 C ATOM 387 C PRO A 104 9.138 -11.851 0.826 1.00 0.00 C ATOM 388 O PRO A 104 9.977 -12.756 0.892 1.00 0.00 O ATOM 389 CB PRO A 104 7.091 -12.632 2.118 1.00 0.00 C ATOM 390 CG PRO A 104 7.153 -14.154 2.007 1.00 0.00 C ATOM 391 CD PRO A 104 6.872 -14.407 0.526 1.00 0.00 C ATOM 0 HA PRO A 104 7.175 -11.203 0.471 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.697 -12.266 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 104 6.072 -12.284 2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 104 8.128 -14.540 2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.412 -14.635 2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.407 -15.289 0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.811 -14.589 0.357 1.00 0.00 H new ATOM 399 N ALA A 105 9.472 -10.565 0.847 1.00 0.00 N ATOM 400 CA ALA A 105 10.833 -10.038 0.886 1.00 0.00 C ATOM 401 C ALA A 105 10.891 -8.699 1.646 1.00 0.00 C ATOM 402 O ALA A 105 9.857 -8.111 1.978 1.00 0.00 O ATOM 403 CB ALA A 105 11.308 -9.870 -0.567 1.00 0.00 C ATOM 0 H ALA A 105 8.769 -9.826 0.837 1.00 0.00 H new ATOM 0 HA ALA A 105 11.487 -10.727 1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.325 -9.477 -0.574 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.289 -10.837 -1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.647 -9.177 -1.088 1.00 0.00 H new ATOM 409 N LYS A 106 12.104 -8.187 1.872 1.00 0.00 N ATOM 410 CA LYS A 106 12.363 -6.832 2.386 1.00 0.00 C ATOM 411 C LYS A 106 13.367 -6.099 1.503 1.00 0.00 C ATOM 412 O LYS A 106 14.331 -6.696 1.019 1.00 0.00 O ATOM 413 CB LYS A 106 12.849 -6.876 3.845 1.00 0.00 C ATOM 414 CG LYS A 106 11.700 -7.154 4.822 1.00 0.00 C ATOM 415 CD LYS A 106 12.182 -7.104 6.277 1.00 0.00 C ATOM 416 CE LYS A 106 10.986 -7.262 7.223 1.00 0.00 C ATOM 417 NZ LYS A 106 11.403 -7.184 8.646 1.00 0.00 N ATOM 0 H LYS A 106 12.959 -8.715 1.699 1.00 0.00 H new ATOM 0 HA LYS A 106 11.423 -6.281 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 106 13.611 -7.649 3.951 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.320 -5.927 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 106 10.908 -6.420 4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 106 11.270 -8.134 4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 106 12.908 -7.897 6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 106 12.688 -6.158 6.470 1.00 0.00 H new ATOM 0 HE2 LYS A 106 10.251 -6.484 7.015 1.00 0.00 H new ATOM 0 HE3 LYS A 106 10.498 -8.219 7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 10.570 -7.295 9.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 12.086 -7.942 8.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 11.846 -6.261 8.828 1.00 0.00 H new ATOM 431 N ILE A 107 13.133 -4.805 1.298 1.00 0.00 N ATOM 432 CA ILE A 107 14.005 -3.924 0.510 1.00 0.00 C ATOM 433 C ILE A 107 15.240 -3.549 1.338 1.00 0.00 C ATOM 434 O ILE A 107 15.118 -3.011 2.438 1.00 0.00 O ATOM 435 CB ILE A 107 13.231 -2.669 0.039 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.012 -3.072 -0.825 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.170 -1.748 -0.763 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.103 -1.907 -1.231 1.00 0.00 C ATOM 0 H ILE A 107 12.318 -4.326 1.680 1.00 0.00 H new ATOM 0 HA ILE A 107 14.339 -4.451 -0.384 1.00 0.00 H new ATOM 0 HB ILE A 107 12.867 -2.133 0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.371 -3.567 -1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.419 -3.803 -0.275 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.621 -0.866 -1.092 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.005 -1.441 -0.132 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.550 -2.284 -1.632 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.276 -2.283 -1.834 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.709 -1.424 -0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.676 -1.184 -1.812 1.00 0.00 H new ATOM 450 N GLU A 108 16.434 -3.802 0.802 1.00 0.00 N ATOM 451 CA GLU A 108 17.708 -3.407 1.417 1.00 0.00 C ATOM 452 C GLU A 108 18.246 -2.074 0.874 1.00 0.00 C ATOM 453 O GLU A 108 18.907 -1.341 1.615 1.00 0.00 O ATOM 454 CB GLU A 108 18.774 -4.488 1.192 1.00 0.00 C ATOM 455 CG GLU A 108 18.424 -5.834 1.835 1.00 0.00 C ATOM 456 CD GLU A 108 19.703 -6.661 2.053 1.00 0.00 C ATOM 457 OE1 GLU A 108 20.296 -7.129 1.055 1.00 0.00 O ATOM 458 OE2 GLU A 108 20.138 -6.812 3.220 1.00 0.00 O ATOM 0 H GLU A 108 16.549 -4.294 -0.084 1.00 0.00 H new ATOM 0 HA GLU A 108 17.503 -3.285 2.480 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.914 -4.632 0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.725 -4.139 1.594 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.920 -5.671 2.787 1.00 0.00 H new ATOM 0 HG3 GLU A 108 17.731 -6.382 1.197 1.00 0.00 H new ATOM 465 N ALA A 109 17.961 -1.739 -0.393 1.00 0.00 N ATOM 466 CA ALA A 109 18.398 -0.487 -1.015 1.00 0.00 C ATOM 467 C ALA A 109 17.471 -0.006 -2.147 1.00 0.00 C ATOM 468 O ALA A 109 16.804 -0.795 -2.824 1.00 0.00 O ATOM 469 CB ALA A 109 19.835 -0.651 -1.529 1.00 0.00 C ATOM 0 H ALA A 109 17.417 -2.335 -1.016 1.00 0.00 H new ATOM 0 HA ALA A 109 18.355 0.286 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.164 0.279 -1.993 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.494 -0.894 -0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 109 19.869 -1.455 -2.264 1.00 0.00 H new ATOM 475 N ILE A 110 17.475 1.315 -2.351 1.00 0.00 N ATOM 476 CA ILE A 110 16.581 2.093 -3.226 1.00 0.00 C ATOM 477 C ILE A 110 17.424 3.141 -3.977 1.00 0.00 C ATOM 478 O ILE A 110 18.427 3.627 -3.448 1.00 0.00 O ATOM 479 CB ILE A 110 15.471 2.761 -2.362 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.576 1.684 -1.706 1.00 0.00 C ATOM 481 CG2 ILE A 110 14.619 3.761 -3.167 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.499 2.211 -0.755 1.00 0.00 C ATOM 0 H ILE A 110 18.150 1.915 -1.877 1.00 0.00 H new ATOM 0 HA ILE A 110 16.093 1.450 -3.958 1.00 0.00 H new ATOM 0 HB ILE A 110 15.973 3.331 -1.580 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.090 1.111 -2.495 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.214 0.992 -1.156 1.00 0.00 H new ATOM 0 HG21 ILE A 110 13.860 4.198 -2.518 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.259 4.551 -3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.134 3.243 -3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 110 12.929 1.374 -0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 110 13.971 2.757 0.062 1.00 0.00 H new ATOM 0 HD13 ILE A 110 12.829 2.878 -1.298 1.00 0.00 H new ATOM 566 N PHE A 116 16.505 -2.067 -7.859 1.00 0.00 N ATOM 567 CA PHE A 116 16.357 -2.095 -6.393 1.00 0.00 C ATOM 568 C PHE A 116 17.061 -3.353 -5.849 1.00 0.00 C ATOM 569 O PHE A 116 17.312 -4.299 -6.598 1.00 0.00 O ATOM 570 CB PHE A 116 14.866 -2.116 -6.002 1.00 0.00 C ATOM 571 CG PHE A 116 14.088 -0.836 -6.250 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.783 -0.416 -7.561 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.624 -0.081 -5.156 1.00 0.00 C ATOM 574 CE1 PHE A 116 13.065 0.774 -7.773 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.880 1.093 -5.368 1.00 0.00 C ATOM 576 CZ PHE A 116 12.612 1.529 -6.677 1.00 0.00 C ATOM 0 HA PHE A 116 16.809 -1.200 -5.965 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.380 -2.923 -6.550 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.793 -2.361 -4.942 1.00 0.00 H new ATOM 0 HD1 PHE A 116 14.102 -1.010 -8.405 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.841 -0.405 -4.149 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.861 1.109 -8.779 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.514 1.660 -4.525 1.00 0.00 H new ATOM 0 HZ PHE A 116 12.059 2.442 -6.841 1.00 0.00 H new ATOM 586 N THR A 117 17.351 -3.406 -4.546 1.00 0.00 N ATOM 587 CA THR A 117 18.023 -4.553 -3.899 1.00 0.00 C ATOM 588 C THR A 117 17.144 -5.106 -2.781 1.00 0.00 C ATOM 589 O THR A 117 16.619 -4.338 -1.973 1.00 0.00 O ATOM 590 CB THR A 117 19.401 -4.152 -3.349 1.00 0.00 C ATOM 591 OG1 THR A 117 20.188 -3.543 -4.355 1.00 0.00 O ATOM 592 CG2 THR A 117 20.203 -5.344 -2.828 1.00 0.00 C ATOM 0 H THR A 117 17.127 -2.650 -3.898 1.00 0.00 H new ATOM 0 HA THR A 117 18.177 -5.328 -4.650 1.00 0.00 H new ATOM 0 HB THR A 117 19.193 -3.464 -2.529 1.00 0.00 H new ATOM 0 HG1 THR A 117 20.404 -4.204 -5.046 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.166 -4.998 -2.453 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.652 -5.829 -2.022 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.363 -6.056 -3.637 1.00 0.00 H new ATOM 600 N VAL A 118 16.977 -6.432 -2.729 1.00 0.00 N ATOM 601 CA VAL A 118 16.018 -7.117 -1.843 1.00 0.00 C ATOM 602 C VAL A 118 16.604 -8.389 -1.219 1.00 0.00 C ATOM 603 O VAL A 118 17.506 -9.019 -1.778 1.00 0.00 O ATOM 604 CB VAL A 118 14.706 -7.471 -2.588 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.935 -6.224 -3.039 1.00 0.00 C ATOM 606 CG2 VAL A 118 14.915 -8.367 -3.818 1.00 0.00 C ATOM 0 H VAL A 118 17.513 -7.075 -3.311 1.00 0.00 H new ATOM 0 HA VAL A 118 15.797 -6.412 -1.042 1.00 0.00 H new ATOM 0 HB VAL A 118 14.127 -8.023 -1.848 1.00 0.00 H new ATOM 0 HG11 VAL A 118 13.024 -6.526 -3.556 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.675 -5.622 -2.168 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.557 -5.636 -3.714 1.00 0.00 H new ATOM 0 HG21 VAL A 118 13.952 -8.572 -4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.565 -7.860 -4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.376 -9.306 -3.510 1.00 0.00 H new ATOM 616 N GLN A 119 16.034 -8.803 -0.086 1.00 0.00 N ATOM 617 CA GLN A 119 16.344 -10.057 0.605 1.00 0.00 C ATOM 618 C GLN A 119 15.053 -10.836 0.891 1.00 0.00 C ATOM 619 O GLN A 119 14.093 -10.286 1.438 1.00 0.00 O ATOM 620 CB GLN A 119 17.127 -9.755 1.895 1.00 0.00 C ATOM 621 CG GLN A 119 17.577 -11.047 2.599 1.00 0.00 C ATOM 622 CD GLN A 119 18.481 -10.800 3.805 1.00 0.00 C ATOM 623 OE1 GLN A 119 18.285 -9.892 4.602 1.00 0.00 O ATOM 624 NE2 GLN A 119 19.498 -11.615 3.999 1.00 0.00 N ATOM 0 H GLN A 119 15.319 -8.256 0.393 1.00 0.00 H new ATOM 0 HA GLN A 119 16.970 -10.683 -0.031 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.999 -9.146 1.658 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.504 -9.169 2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.696 -11.601 2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 119 18.104 -11.677 1.883 1.00 0.00 H new ATOM 0 HE21 GLN A 119 19.674 -12.376 3.343 1.00 0.00 H new ATOM 0 HE22 GLN A 119 20.109 -11.485 4.805 1.00 0.00 H new ATOM 633 N PHE A 120 15.022 -12.112 0.506 1.00 0.00 N ATOM 634 CA PHE A 120 13.882 -13.014 0.713 1.00 0.00 C ATOM 635 C PHE A 120 13.855 -13.612 2.129 1.00 0.00 C ATOM 636 O PHE A 120 14.866 -13.637 2.836 1.00 0.00 O ATOM 637 CB PHE A 120 13.923 -14.132 -0.345 1.00 0.00 C ATOM 638 CG PHE A 120 13.116 -13.857 -1.603 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.105 -12.577 -2.196 1.00 0.00 C ATOM 640 CD2 PHE A 120 12.365 -14.896 -2.186 1.00 0.00 C ATOM 641 CE1 PHE A 120 12.308 -12.328 -3.326 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.599 -14.654 -3.340 1.00 0.00 C ATOM 643 CZ PHE A 120 11.545 -13.363 -3.891 1.00 0.00 C ATOM 0 H PHE A 120 15.805 -12.560 0.030 1.00 0.00 H new ATOM 0 HA PHE A 120 12.967 -12.431 0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.961 -14.305 -0.628 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.558 -15.054 0.108 1.00 0.00 H new ATOM 0 HD1 PHE A 120 13.711 -11.786 -1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 120 12.377 -15.882 -1.745 1.00 0.00 H new ATOM 0 HE1 PHE A 120 12.282 -11.340 -3.761 1.00 0.00 H new ATOM 0 HE2 PHE A 120 11.052 -15.462 -3.803 1.00 0.00 H new ATOM 0 HZ PHE A 120 10.918 -13.167 -4.748 1.00 0.00 H new ATOM 653 N TYR A 121 12.692 -14.141 2.520 1.00 0.00 N ATOM 654 CA TYR A 121 12.441 -14.774 3.823 1.00 0.00 C ATOM 655 C TYR A 121 13.438 -15.891 4.204 1.00 0.00 C ATOM 656 O TYR A 121 13.736 -16.070 5.387 1.00 0.00 O ATOM 657 CB TYR A 121 10.998 -15.304 3.846 1.00 0.00 C ATOM 658 CG TYR A 121 10.727 -16.477 2.913 1.00 0.00 C ATOM 659 CD1 TYR A 121 10.384 -16.256 1.564 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.839 -17.798 3.396 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.161 -17.344 0.699 1.00 0.00 C ATOM 662 CE2 TYR A 121 10.619 -18.891 2.535 1.00 0.00 C ATOM 663 CZ TYR A 121 10.280 -18.665 1.181 1.00 0.00 C ATOM 664 OH TYR A 121 10.063 -19.714 0.343 1.00 0.00 O ATOM 0 H TYR A 121 11.868 -14.141 1.918 1.00 0.00 H new ATOM 0 HA TYR A 121 12.589 -14.003 4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 121 10.754 -15.606 4.865 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.323 -14.489 3.585 1.00 0.00 H new ATOM 0 HD1 TYR A 121 10.292 -15.246 1.192 1.00 0.00 H new ATOM 0 HD2 TYR A 121 11.095 -17.972 4.431 1.00 0.00 H new ATOM 0 HE1 TYR A 121 9.899 -17.168 -0.334 1.00 0.00 H new ATOM 0 HE2 TYR A 121 10.709 -19.900 2.909 1.00 0.00 H new ATOM 0 HH TYR A 121 10.186 -20.554 0.832 1.00 0.00 H new ATOM 674 N ASP A 122 13.973 -16.632 3.225 1.00 0.00 N ATOM 675 CA ASP A 122 14.950 -17.711 3.441 1.00 0.00 C ATOM 676 C ASP A 122 16.403 -17.223 3.642 1.00 0.00 C ATOM 677 O ASP A 122 17.235 -17.974 4.161 1.00 0.00 O ATOM 678 CB ASP A 122 14.861 -18.715 2.281 1.00 0.00 C ATOM 679 CG ASP A 122 15.400 -18.155 0.959 1.00 0.00 C ATOM 680 OD1 ASP A 122 16.639 -18.167 0.760 1.00 0.00 O ATOM 681 OD2 ASP A 122 14.582 -17.708 0.125 1.00 0.00 O ATOM 0 H ASP A 122 13.736 -16.497 2.242 1.00 0.00 H new ATOM 0 HA ASP A 122 14.684 -18.193 4.382 1.00 0.00 H new ATOM 0 HB2 ASP A 122 15.419 -19.614 2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 122 13.821 -19.014 2.145 1.00 0.00 H new ATOM 686 N GLY A 123 16.708 -15.974 3.261 1.00 0.00 N ATOM 687 CA GLY A 123 18.006 -15.316 3.469 1.00 0.00 C ATOM 688 C GLY A 123 18.724 -14.854 2.192 1.00 0.00 C ATOM 689 O GLY A 123 19.583 -13.973 2.281 1.00 0.00 O ATOM 0 H GLY A 123 16.035 -15.374 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.856 -14.450 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.661 -16.003 4.005 1.00 0.00 H new ATOM 693 N VAL A 124 18.401 -15.415 1.019 1.00 0.00 N ATOM 694 CA VAL A 124 19.026 -15.054 -0.273 1.00 0.00 C ATOM 695 C VAL A 124 18.820 -13.575 -0.644 1.00 0.00 C ATOM 696 O VAL A 124 17.777 -12.985 -0.350 1.00 0.00 O ATOM 697 CB VAL A 124 18.550 -16.003 -1.396 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.072 -15.835 -1.755 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.376 -15.856 -2.681 1.00 0.00 C ATOM 0 H VAL A 124 17.690 -16.142 0.933 1.00 0.00 H new ATOM 0 HA VAL A 124 20.102 -15.183 -0.155 1.00 0.00 H new ATOM 0 HB VAL A 124 18.695 -16.999 -0.977 1.00 0.00 H new ATOM 0 HG11 VAL A 124 16.809 -16.533 -2.550 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.459 -16.037 -0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 124 16.894 -14.815 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 124 18.999 -16.545 -3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.296 -14.834 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.421 -16.084 -2.470 1.00 0.00 H new ATOM 709 N ILE A 125 19.813 -12.989 -1.324 1.00 0.00 N ATOM 710 CA ILE A 125 19.872 -11.572 -1.720 1.00 0.00 C ATOM 711 C ILE A 125 20.080 -11.480 -3.237 1.00 0.00 C ATOM 712 O ILE A 125 21.009 -12.086 -3.778 1.00 0.00 O ATOM 713 CB ILE A 125 21.011 -10.838 -0.967 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.809 -10.901 0.565 1.00 0.00 C ATOM 715 CG2 ILE A 125 21.113 -9.371 -1.432 1.00 0.00 C ATOM 716 CD1 ILE A 125 22.011 -10.406 1.378 1.00 0.00 C ATOM 0 H ILE A 125 20.635 -13.511 -1.628 1.00 0.00 H new ATOM 0 HA ILE A 125 18.933 -11.087 -1.455 1.00 0.00 H new ATOM 0 HB ILE A 125 21.944 -11.348 -1.204 1.00 0.00 H new ATOM 0 HG12 ILE A 125 19.935 -10.305 0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 125 20.591 -11.930 0.850 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.918 -8.873 -0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 125 21.322 -9.342 -2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 125 20.171 -8.860 -1.232 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.787 -10.483 2.442 1.00 0.00 H new ATOM 0 HD12 ILE A 125 22.884 -11.016 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 125 22.218 -9.366 1.125 1.00 0.00 H new ATOM 728 N ARG A 126 19.236 -10.692 -3.914 1.00 0.00 N ATOM 729 CA ARG A 126 19.323 -10.350 -5.350 1.00 0.00 C ATOM 730 C ARG A 126 18.875 -8.902 -5.597 1.00 0.00 C ATOM 731 O ARG A 126 18.388 -8.219 -4.693 1.00 0.00 O ATOM 732 CB ARG A 126 18.466 -11.332 -6.187 1.00 0.00 C ATOM 733 CG ARG A 126 18.969 -12.788 -6.243 1.00 0.00 C ATOM 734 CD ARG A 126 20.324 -12.967 -6.941 1.00 0.00 C ATOM 735 NE ARG A 126 20.253 -12.647 -8.381 1.00 0.00 N ATOM 736 CZ ARG A 126 21.251 -12.697 -9.246 1.00 0.00 C ATOM 737 NH1 ARG A 126 22.461 -13.029 -8.893 1.00 0.00 N ATOM 738 NH2 ARG A 126 21.048 -12.413 -10.500 1.00 0.00 N ATOM 0 H ARG A 126 18.435 -10.252 -3.460 1.00 0.00 H new ATOM 0 HA ARG A 126 20.364 -10.439 -5.661 1.00 0.00 H new ATOM 0 HB2 ARG A 126 17.453 -11.334 -5.784 1.00 0.00 H new ATOM 0 HB3 ARG A 126 18.403 -10.951 -7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 126 19.045 -13.172 -5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 126 18.226 -13.396 -6.759 1.00 0.00 H new ATOM 0 HD2 ARG A 126 21.065 -12.326 -6.464 1.00 0.00 H new ATOM 0 HD3 ARG A 126 20.663 -13.995 -6.815 1.00 0.00 H new ATOM 0 HE ARG A 126 19.344 -12.359 -8.744 1.00 0.00 H new ATOM 0 HH11 ARG A 126 22.663 -13.261 -7.921 1.00 0.00 H new ATOM 0 HH12 ARG A 126 23.206 -13.057 -9.589 1.00 0.00 H new ATOM 0 HH21 ARG A 126 20.115 -12.150 -10.819 1.00 0.00 H new ATOM 0 HH22 ARG A 126 21.822 -12.453 -11.164 1.00 0.00 H new ATOM 752 N CYS A 127 19.007 -8.448 -6.842 1.00 0.00 N ATOM 753 CA CYS A 127 18.468 -7.171 -7.312 1.00 0.00 C ATOM 754 C CYS A 127 17.357 -7.404 -8.351 1.00 0.00 C ATOM 755 O CYS A 127 17.450 -8.304 -9.190 1.00 0.00 O ATOM 756 CB CYS A 127 19.606 -6.307 -7.876 1.00 0.00 C ATOM 757 SG CYS A 127 20.806 -5.897 -6.573 1.00 0.00 S ATOM 0 H CYS A 127 19.501 -8.967 -7.568 1.00 0.00 H new ATOM 0 HA CYS A 127 18.019 -6.636 -6.475 1.00 0.00 H new ATOM 0 HB2 CYS A 127 20.107 -6.839 -8.685 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.197 -5.391 -8.302 1.00 0.00 H new ATOM 0 HG CYS A 127 21.759 -5.168 -7.074 1.00 0.00 H new ATOM 763 N LEU A 128 16.310 -6.577 -8.291 1.00 0.00 N ATOM 764 CA LEU A 128 15.113 -6.623 -9.141 1.00 0.00 C ATOM 765 C LEU A 128 14.630 -5.195 -9.434 1.00 0.00 C ATOM 766 O LEU A 128 14.752 -4.309 -8.588 1.00 0.00 O ATOM 767 CB LEU A 128 13.993 -7.395 -8.412 1.00 0.00 C ATOM 768 CG LEU A 128 14.198 -8.913 -8.265 1.00 0.00 C ATOM 769 CD1 LEU A 128 13.067 -9.488 -7.415 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.190 -9.638 -9.614 1.00 0.00 C ATOM 0 H LEU A 128 16.271 -5.816 -7.613 1.00 0.00 H new ATOM 0 HA LEU A 128 15.358 -7.125 -10.077 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.874 -6.967 -7.416 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.057 -7.226 -8.945 1.00 0.00 H new ATOM 0 HG LEU A 128 15.172 -9.064 -7.800 1.00 0.00 H new ATOM 0 HD11 LEU A 128 13.205 -10.564 -7.306 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.077 -9.019 -6.431 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.111 -9.292 -7.901 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.338 -10.706 -9.454 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.233 -9.475 -10.109 1.00 0.00 H new ATOM 0 HD23 LEU A 128 14.993 -9.250 -10.240 1.00 0.00 H new ATOM 782 N LYS A 129 14.069 -4.951 -10.622 1.00 0.00 N ATOM 783 CA LYS A 129 13.413 -3.669 -10.935 1.00 0.00 C ATOM 784 C LYS A 129 12.053 -3.563 -10.235 1.00 0.00 C ATOM 785 O LYS A 129 11.423 -4.572 -9.912 1.00 0.00 O ATOM 786 CB LYS A 129 13.251 -3.516 -12.459 1.00 0.00 C ATOM 787 CG LYS A 129 14.601 -3.278 -13.158 1.00 0.00 C ATOM 788 CD LYS A 129 14.438 -2.905 -14.641 1.00 0.00 C ATOM 789 CE LYS A 129 13.846 -4.021 -15.514 1.00 0.00 C ATOM 790 NZ LYS A 129 14.794 -5.151 -15.698 1.00 0.00 N ATOM 0 H LYS A 129 14.054 -5.624 -11.388 1.00 0.00 H new ATOM 0 HA LYS A 129 14.044 -2.860 -10.565 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.784 -4.413 -12.866 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.580 -2.683 -12.671 1.00 0.00 H new ATOM 0 HG2 LYS A 129 15.138 -2.481 -12.643 1.00 0.00 H new ATOM 0 HG3 LYS A 129 15.212 -4.177 -13.078 1.00 0.00 H new ATOM 0 HD2 LYS A 129 13.798 -2.025 -14.714 1.00 0.00 H new ATOM 0 HD3 LYS A 129 15.412 -2.625 -15.042 1.00 0.00 H new ATOM 0 HE2 LYS A 129 12.928 -4.390 -15.057 1.00 0.00 H new ATOM 0 HE3 LYS A 129 13.575 -3.613 -16.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 14.353 -5.881 -16.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 15.660 -4.806 -16.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 15.033 -5.558 -14.771 1.00 0.00 H new ATOM 804 N ARG A 130 11.540 -2.334 -10.105 1.00 0.00 N ATOM 805 CA ARG A 130 10.154 -2.038 -9.680 1.00 0.00 C ATOM 806 C ARG A 130 9.079 -2.782 -10.494 1.00 0.00 C ATOM 807 O ARG A 130 7.991 -3.044 -9.993 1.00 0.00 O ATOM 808 CB ARG A 130 9.895 -0.518 -9.678 1.00 0.00 C ATOM 809 CG ARG A 130 9.810 0.163 -11.060 1.00 0.00 C ATOM 810 CD ARG A 130 11.166 0.399 -11.742 1.00 0.00 C ATOM 811 NE ARG A 130 11.011 1.125 -13.016 1.00 0.00 N ATOM 812 CZ ARG A 130 11.986 1.538 -13.808 1.00 0.00 C ATOM 813 NH1 ARG A 130 13.246 1.358 -13.521 1.00 0.00 N ATOM 814 NH2 ARG A 130 11.709 2.150 -14.923 1.00 0.00 N ATOM 0 H ARG A 130 12.085 -1.493 -10.295 1.00 0.00 H new ATOM 0 HA ARG A 130 10.066 -2.416 -8.662 1.00 0.00 H new ATOM 0 HB2 ARG A 130 8.962 -0.331 -9.146 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.689 -0.036 -9.108 1.00 0.00 H new ATOM 0 HG2 ARG A 130 9.191 -0.450 -11.715 1.00 0.00 H new ATOM 0 HG3 ARG A 130 9.303 1.121 -10.947 1.00 0.00 H new ATOM 0 HD2 ARG A 130 11.816 0.966 -11.076 1.00 0.00 H new ATOM 0 HD3 ARG A 130 11.654 -0.558 -11.925 1.00 0.00 H new ATOM 0 HE ARG A 130 10.058 1.329 -13.316 1.00 0.00 H new ATOM 0 HH11 ARG A 130 13.510 0.883 -12.658 1.00 0.00 H new ATOM 0 HH12 ARG A 130 13.967 1.692 -14.160 1.00 0.00 H new ATOM 0 HH21 ARG A 130 10.737 2.312 -15.188 1.00 0.00 H new ATOM 0 HH22 ARG A 130 12.463 2.467 -15.532 1.00 0.00 H new ATOM 828 N MET A 131 9.410 -3.161 -11.734 1.00 0.00 N ATOM 829 CA MET A 131 8.598 -3.984 -12.645 1.00 0.00 C ATOM 830 C MET A 131 8.344 -5.419 -12.133 1.00 0.00 C ATOM 831 O MET A 131 7.486 -6.123 -12.670 1.00 0.00 O ATOM 832 CB MET A 131 9.298 -4.046 -14.014 1.00 0.00 C ATOM 833 CG MET A 131 9.499 -2.663 -14.652 1.00 0.00 C ATOM 834 SD MET A 131 10.420 -2.669 -16.217 1.00 0.00 S ATOM 835 CE MET A 131 9.186 -3.409 -17.324 1.00 0.00 C ATOM 0 H MET A 131 10.299 -2.888 -12.154 1.00 0.00 H new ATOM 0 HA MET A 131 7.620 -3.508 -12.716 1.00 0.00 H new ATOM 0 HB2 MET A 131 10.268 -4.530 -13.898 1.00 0.00 H new ATOM 0 HB3 MET A 131 8.710 -4.668 -14.688 1.00 0.00 H new ATOM 0 HG2 MET A 131 8.521 -2.213 -14.824 1.00 0.00 H new ATOM 0 HG3 MET A 131 10.023 -2.024 -13.941 1.00 0.00 H new ATOM 0 HE1 MET A 131 9.585 -3.451 -18.338 1.00 0.00 H new ATOM 0 HE2 MET A 131 8.951 -4.418 -16.985 1.00 0.00 H new ATOM 0 HE3 MET A 131 8.280 -2.803 -17.315 1.00 0.00 H new ATOM 845 N HIS A 132 9.069 -5.847 -11.092 1.00 0.00 N ATOM 846 CA HIS A 132 9.075 -7.214 -10.534 1.00 0.00 C ATOM 847 C HIS A 132 8.841 -7.248 -9.011 1.00 0.00 C ATOM 848 O HIS A 132 8.968 -8.302 -8.382 1.00 0.00 O ATOM 849 CB HIS A 132 10.404 -7.894 -10.909 1.00 0.00 C ATOM 850 CG HIS A 132 10.703 -7.880 -12.390 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.737 -7.166 -13.008 1.00 0.00 N ATOM 852 CD2 HIS A 132 9.974 -8.519 -13.349 1.00 0.00 C ATOM 853 CE1 HIS A 132 11.603 -7.396 -14.326 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.554 -8.204 -14.559 1.00 0.00 N ATOM 0 H HIS A 132 9.699 -5.223 -10.588 1.00 0.00 H new ATOM 0 HA HIS A 132 8.238 -7.761 -10.968 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.217 -7.397 -10.380 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.382 -8.927 -10.563 1.00 0.00 H new ATOM 0 HD2 HIS A 132 9.111 -9.149 -13.191 1.00 0.00 H new ATOM 0 HE1 HIS A 132 12.248 -6.989 -15.091 1.00 0.00 H new ATOM 0 HE2 HIS A 132 10.241 -8.528 -15.474 1.00 0.00 H new ATOM 862 N ILE A 133 8.473 -6.104 -8.424 1.00 0.00 N ATOM 863 CA ILE A 133 8.218 -5.882 -6.992 1.00 0.00 C ATOM 864 C ILE A 133 6.816 -5.264 -6.844 1.00 0.00 C ATOM 865 O ILE A 133 6.394 -4.454 -7.675 1.00 0.00 O ATOM 866 CB ILE A 133 9.320 -4.972 -6.381 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.726 -5.610 -6.520 1.00 0.00 C ATOM 868 CG2 ILE A 133 9.031 -4.658 -4.899 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.883 -4.681 -6.121 1.00 0.00 C ATOM 0 H ILE A 133 8.336 -5.253 -8.969 1.00 0.00 H new ATOM 0 HA ILE A 133 8.250 -6.825 -6.446 1.00 0.00 H new ATOM 0 HB ILE A 133 9.308 -4.038 -6.944 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.767 -6.508 -5.904 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.869 -5.926 -7.553 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.820 -4.020 -4.502 1.00 0.00 H new ATOM 0 HG22 ILE A 133 8.073 -4.145 -4.816 1.00 0.00 H new ATOM 0 HG23 ILE A 133 8.995 -5.587 -4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.830 -5.205 -6.248 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.872 -3.793 -6.754 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.769 -4.385 -5.078 1.00 0.00 H new ATOM 881 N LYS A 134 6.086 -5.637 -5.790 1.00 0.00 N ATOM 882 CA LYS A 134 4.705 -5.210 -5.511 1.00 0.00 C ATOM 883 C LYS A 134 4.541 -4.825 -4.041 1.00 0.00 C ATOM 884 O LYS A 134 5.175 -5.398 -3.152 1.00 0.00 O ATOM 885 CB LYS A 134 3.725 -6.349 -5.852 1.00 0.00 C ATOM 886 CG LYS A 134 3.660 -6.765 -7.332 1.00 0.00 C ATOM 887 CD LYS A 134 2.969 -5.743 -8.246 1.00 0.00 C ATOM 888 CE LYS A 134 1.481 -5.605 -7.895 1.00 0.00 C ATOM 889 NZ LYS A 134 0.781 -4.695 -8.837 1.00 0.00 N ATOM 0 H LYS A 134 6.451 -6.269 -5.078 1.00 0.00 H new ATOM 0 HA LYS A 134 4.487 -4.339 -6.129 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.997 -7.224 -5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.726 -6.048 -5.536 1.00 0.00 H new ATOM 0 HG2 LYS A 134 4.674 -6.932 -7.695 1.00 0.00 H new ATOM 0 HG3 LYS A 134 3.133 -7.716 -7.407 1.00 0.00 H new ATOM 0 HD2 LYS A 134 3.460 -4.774 -8.150 1.00 0.00 H new ATOM 0 HD3 LYS A 134 3.073 -6.052 -9.286 1.00 0.00 H new ATOM 0 HE2 LYS A 134 1.008 -6.587 -7.917 1.00 0.00 H new ATOM 0 HE3 LYS A 134 1.380 -5.226 -6.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 -0.222 -4.625 -8.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 1.217 -3.752 -8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 0.857 -5.071 -9.804 1.00 0.00 H new ATOM 903 N ALA A 135 3.648 -3.873 -3.790 1.00 0.00 N ATOM 904 CA ALA A 135 3.245 -3.475 -2.445 1.00 0.00 C ATOM 905 C ALA A 135 2.618 -4.658 -1.683 1.00 0.00 C ATOM 906 O ALA A 135 1.941 -5.506 -2.274 1.00 0.00 O ATOM 907 CB ALA A 135 2.274 -2.295 -2.562 1.00 0.00 C ATOM 0 H ALA A 135 3.176 -3.348 -4.527 1.00 0.00 H new ATOM 0 HA ALA A 135 4.118 -3.166 -1.870 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.960 -1.982 -1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 135 2.770 -1.464 -3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 135 1.400 -2.599 -3.139 1.00 0.00 H new ATOM 913 N MET A 136 2.846 -4.716 -0.369 1.00 0.00 N ATOM 914 CA MET A 136 2.343 -5.804 0.480 1.00 0.00 C ATOM 915 C MET A 136 0.793 -5.831 0.482 1.00 0.00 C ATOM 916 O MET A 136 0.178 -4.770 0.651 1.00 0.00 O ATOM 917 CB MET A 136 2.928 -5.661 1.897 1.00 0.00 C ATOM 918 CG MET A 136 3.077 -7.017 2.595 1.00 0.00 C ATOM 919 SD MET A 136 4.276 -8.125 1.793 1.00 0.00 S ATOM 920 CE MET A 136 3.932 -9.666 2.677 1.00 0.00 C ATOM 0 H MET A 136 3.383 -4.013 0.138 1.00 0.00 H new ATOM 0 HA MET A 136 2.669 -6.763 0.076 1.00 0.00 H new ATOM 0 HB2 MET A 136 3.901 -5.173 1.840 1.00 0.00 H new ATOM 0 HB3 MET A 136 2.282 -5.015 2.493 1.00 0.00 H new ATOM 0 HG2 MET A 136 3.383 -6.852 3.628 1.00 0.00 H new ATOM 0 HG3 MET A 136 2.105 -7.509 2.625 1.00 0.00 H new ATOM 0 HE1 MET A 136 4.586 -10.454 2.304 1.00 0.00 H new ATOM 0 HE2 MET A 136 4.110 -9.522 3.743 1.00 0.00 H new ATOM 0 HE3 MET A 136 2.892 -9.952 2.518 1.00 0.00 H new