USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 CYS SG : rot -51:sc= -0.0685 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot 164:sc= 1.24 USER MOD Single : A 106 LYS NZ :NH3+ -120:sc= 0.428 (180deg=-0.246) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 GLN : amide:sc= 0 X(o=0,f=-0.011) 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 175:sc= 0 (180deg=-0.0101) USER MOD Single : A 132 HIS : no HD1:sc= -0.0427 K(o=-0.043,f=-0.66) USER MOD Single : A 134 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 136 MET CE :methyl -178:sc= 0 (180deg=-0.0113) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 8.856 3.277 -2.437 1.00 0.00 N ATOM 101 CA PHE A 87 9.252 2.444 -1.295 1.00 0.00 C ATOM 102 C PHE A 87 10.278 3.152 -0.377 1.00 0.00 C ATOM 103 O PHE A 87 10.723 4.271 -0.649 1.00 0.00 O ATOM 104 CB PHE A 87 9.811 1.116 -1.834 1.00 0.00 C ATOM 105 CG PHE A 87 8.806 0.247 -2.572 1.00 0.00 C ATOM 106 CD1 PHE A 87 7.760 -0.376 -1.862 1.00 0.00 C ATOM 107 CD2 PHE A 87 8.927 0.033 -3.960 1.00 0.00 C ATOM 108 CE1 PHE A 87 6.835 -1.195 -2.536 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.005 -0.791 -4.633 1.00 0.00 C ATOM 110 CZ PHE A 87 6.956 -1.403 -3.921 1.00 0.00 C ATOM 0 HA PHE A 87 8.376 2.257 -0.675 1.00 0.00 H new ATOM 0 HB2 PHE A 87 10.641 1.335 -2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.218 0.545 -0.999 1.00 0.00 H new ATOM 0 HD1 PHE A 87 7.668 -0.224 -0.797 1.00 0.00 H new ATOM 0 HD2 PHE A 87 9.730 0.503 -4.509 1.00 0.00 H new ATOM 0 HE1 PHE A 87 6.031 -1.664 -1.988 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.103 -0.954 -5.696 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.246 -2.031 -4.438 1.00 0.00 H new ATOM 120 N LYS A 88 10.685 2.471 0.705 1.00 0.00 N ATOM 121 CA LYS A 88 11.746 2.876 1.645 1.00 0.00 C ATOM 122 C LYS A 88 12.706 1.716 1.943 1.00 0.00 C ATOM 123 O LYS A 88 12.353 0.549 1.764 1.00 0.00 O ATOM 124 CB LYS A 88 11.094 3.417 2.933 1.00 0.00 C ATOM 125 CG LYS A 88 10.155 2.390 3.596 1.00 0.00 C ATOM 126 CD LYS A 88 9.587 2.857 4.940 1.00 0.00 C ATOM 127 CE LYS A 88 8.731 4.130 4.875 1.00 0.00 C ATOM 128 NZ LYS A 88 7.461 3.923 4.130 1.00 0.00 N ATOM 0 H LYS A 88 10.263 1.579 0.962 1.00 0.00 H new ATOM 0 HA LYS A 88 12.346 3.664 1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 88 11.874 3.700 3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 88 10.532 4.321 2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 88 9.330 2.174 2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 88 10.698 1.457 3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 88 8.984 2.053 5.362 1.00 0.00 H new ATOM 0 HD3 LYS A 88 10.415 3.029 5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 88 8.505 4.464 5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 88 9.303 4.925 4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 6.919 4.811 4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 7.674 3.630 3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 6.900 3.183 4.599 1.00 0.00 H new ATOM 142 N ALA A 89 13.908 2.018 2.428 1.00 0.00 N ATOM 143 CA ALA A 89 14.816 0.998 2.956 1.00 0.00 C ATOM 144 C ALA A 89 14.176 0.299 4.175 1.00 0.00 C ATOM 145 O ALA A 89 13.690 0.962 5.099 1.00 0.00 O ATOM 146 CB ALA A 89 16.158 1.653 3.304 1.00 0.00 C ATOM 0 H ALA A 89 14.279 2.967 2.467 1.00 0.00 H new ATOM 0 HA ALA A 89 14.999 0.229 2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.840 0.899 3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 89 16.589 2.098 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 89 16.001 2.428 4.054 1.00 0.00 H new ATOM 152 N GLY A 90 14.149 -1.035 4.170 1.00 0.00 N ATOM 153 CA GLY A 90 13.544 -1.856 5.223 1.00 0.00 C ATOM 154 C GLY A 90 12.044 -2.141 5.055 1.00 0.00 C ATOM 155 O GLY A 90 11.467 -2.795 5.927 1.00 0.00 O ATOM 0 H GLY A 90 14.557 -1.588 3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.075 -2.807 5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.697 -1.359 6.181 1.00 0.00 H new ATOM 159 N GLU A 91 11.390 -1.683 3.977 1.00 0.00 N ATOM 160 CA GLU A 91 9.994 -2.056 3.685 1.00 0.00 C ATOM 161 C GLU A 91 9.868 -3.564 3.412 1.00 0.00 C ATOM 162 O GLU A 91 10.702 -4.142 2.712 1.00 0.00 O ATOM 163 CB GLU A 91 9.435 -1.267 2.481 1.00 0.00 C ATOM 164 CG GLU A 91 8.099 -0.567 2.762 1.00 0.00 C ATOM 165 CD GLU A 91 6.925 -1.510 3.077 1.00 0.00 C ATOM 166 OE1 GLU A 91 6.874 -2.046 4.211 1.00 0.00 O ATOM 167 OE2 GLU A 91 6.022 -1.658 2.218 1.00 0.00 O ATOM 0 H GLU A 91 11.805 -1.053 3.291 1.00 0.00 H new ATOM 0 HA GLU A 91 9.408 -1.804 4.569 1.00 0.00 H new ATOM 0 HB2 GLU A 91 10.168 -0.520 2.177 1.00 0.00 H new ATOM 0 HB3 GLU A 91 9.307 -1.949 1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 91 8.233 0.115 3.602 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.835 0.041 1.896 1.00 0.00 H new ATOM 174 N GLU A 92 8.802 -4.189 3.912 1.00 0.00 N ATOM 175 CA GLU A 92 8.467 -5.596 3.658 1.00 0.00 C ATOM 176 C GLU A 92 7.423 -5.667 2.535 1.00 0.00 C ATOM 177 O GLU A 92 6.328 -5.106 2.635 1.00 0.00 O ATOM 178 CB GLU A 92 7.967 -6.284 4.934 1.00 0.00 C ATOM 179 CG GLU A 92 9.095 -6.484 5.955 1.00 0.00 C ATOM 180 CD GLU A 92 8.580 -7.218 7.206 1.00 0.00 C ATOM 181 OE1 GLU A 92 8.129 -6.548 8.168 1.00 0.00 O ATOM 182 OE2 GLU A 92 8.629 -8.472 7.243 1.00 0.00 O ATOM 0 H GLU A 92 8.129 -3.722 4.520 1.00 0.00 H new ATOM 0 HA GLU A 92 9.364 -6.130 3.343 1.00 0.00 H new ATOM 0 HB2 GLU A 92 7.174 -5.686 5.382 1.00 0.00 H new ATOM 0 HB3 GLU A 92 7.532 -7.251 4.679 1.00 0.00 H new ATOM 0 HG2 GLU A 92 9.905 -7.055 5.501 1.00 0.00 H new ATOM 0 HG3 GLU A 92 9.508 -5.517 6.240 1.00 0.00 H new ATOM 189 N VAL A 93 7.773 -6.362 1.455 1.00 0.00 N ATOM 190 CA VAL A 93 7.069 -6.340 0.164 1.00 0.00 C ATOM 191 C VAL A 93 6.901 -7.745 -0.428 1.00 0.00 C ATOM 192 O VAL A 93 7.426 -8.727 0.103 1.00 0.00 O ATOM 193 CB VAL A 93 7.825 -5.406 -0.818 1.00 0.00 C ATOM 194 CG1 VAL A 93 7.873 -3.956 -0.307 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.262 -5.872 -1.108 1.00 0.00 C ATOM 0 H VAL A 93 8.584 -6.981 1.449 1.00 0.00 H new ATOM 0 HA VAL A 93 6.063 -5.954 0.329 1.00 0.00 H new ATOM 0 HB VAL A 93 7.254 -5.451 -1.745 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.411 -3.335 -1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 93 6.857 -3.578 -0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.385 -3.926 0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.737 -5.177 -1.801 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.830 -5.902 -0.178 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.239 -6.868 -1.551 1.00 0.00 H new ATOM 205 N LEU A 94 6.177 -7.845 -1.544 1.00 0.00 N ATOM 206 CA LEU A 94 6.084 -9.053 -2.368 1.00 0.00 C ATOM 207 C LEU A 94 6.879 -8.837 -3.660 1.00 0.00 C ATOM 208 O LEU A 94 6.844 -7.745 -4.228 1.00 0.00 O ATOM 209 CB LEU A 94 4.608 -9.329 -2.703 1.00 0.00 C ATOM 210 CG LEU A 94 3.697 -9.664 -1.511 1.00 0.00 C ATOM 211 CD1 LEU A 94 2.268 -9.843 -2.027 1.00 0.00 C ATOM 212 CD2 LEU A 94 4.120 -10.950 -0.799 1.00 0.00 C ATOM 0 H LEU A 94 5.625 -7.069 -1.910 1.00 0.00 H new ATOM 0 HA LEU A 94 6.493 -9.906 -1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.202 -8.454 -3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.565 -10.157 -3.411 1.00 0.00 H new ATOM 0 HG LEU A 94 3.769 -8.845 -0.795 1.00 0.00 H new ATOM 0 HD11 LEU A 94 1.607 -10.081 -1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 94 1.934 -8.920 -2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 94 2.243 -10.655 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 94 3.445 -11.143 0.035 1.00 0.00 H new ATOM 0 HD22 LEU A 94 4.079 -11.784 -1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.138 -10.841 -0.425 1.00 0.00 H new ATOM 224 N ALA A 95 7.581 -9.857 -4.152 1.00 0.00 N ATOM 225 CA ALA A 95 8.339 -9.753 -5.401 1.00 0.00 C ATOM 226 C ALA A 95 8.546 -11.109 -6.099 1.00 0.00 C ATOM 227 O ALA A 95 8.499 -12.169 -5.467 1.00 0.00 O ATOM 228 CB ALA A 95 9.671 -9.056 -5.089 1.00 0.00 C ATOM 0 H ALA A 95 7.641 -10.771 -3.702 1.00 0.00 H new ATOM 0 HA ALA A 95 7.765 -9.163 -6.115 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.257 -8.965 -6.004 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.476 -8.063 -4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.227 -9.644 -4.359 1.00 0.00 H new ATOM 234 N ARG A 96 8.765 -11.072 -7.421 1.00 0.00 N ATOM 235 CA ARG A 96 9.068 -12.246 -8.264 1.00 0.00 C ATOM 236 C ARG A 96 10.487 -12.769 -7.992 1.00 0.00 C ATOM 237 O ARG A 96 11.378 -11.986 -7.658 1.00 0.00 O ATOM 238 CB ARG A 96 8.898 -11.846 -9.744 1.00 0.00 C ATOM 239 CG ARG A 96 8.731 -13.057 -10.680 1.00 0.00 C ATOM 240 CD ARG A 96 8.711 -12.633 -12.154 1.00 0.00 C ATOM 241 NE ARG A 96 8.512 -13.792 -13.048 1.00 0.00 N ATOM 242 CZ ARG A 96 9.412 -14.689 -13.416 1.00 0.00 C ATOM 243 NH1 ARG A 96 10.663 -14.619 -13.052 1.00 0.00 N ATOM 244 NH2 ARG A 96 9.074 -15.691 -14.175 1.00 0.00 N ATOM 0 H ARG A 96 8.736 -10.202 -7.952 1.00 0.00 H new ATOM 0 HA ARG A 96 8.379 -13.055 -8.024 1.00 0.00 H new ATOM 0 HB2 ARG A 96 8.028 -11.196 -9.841 1.00 0.00 H new ATOM 0 HB3 ARG A 96 9.766 -11.267 -10.060 1.00 0.00 H new ATOM 0 HG2 ARG A 96 9.547 -13.761 -10.514 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.805 -13.579 -10.438 1.00 0.00 H new ATOM 0 HD2 ARG A 96 7.913 -11.907 -12.314 1.00 0.00 H new ATOM 0 HD3 ARG A 96 9.649 -12.136 -12.404 1.00 0.00 H new ATOM 0 HE ARG A 96 7.572 -13.915 -13.425 1.00 0.00 H new ATOM 0 HH11 ARG A 96 10.980 -13.851 -12.461 1.00 0.00 H new ATOM 0 HH12 ARG A 96 11.324 -15.333 -13.359 1.00 0.00 H new ATOM 0 HH21 ARG A 96 8.109 -15.789 -14.491 1.00 0.00 H new ATOM 0 HH22 ARG A 96 9.774 -16.378 -14.454 1.00 0.00 H new ATOM 258 N TRP A 97 10.717 -14.071 -8.194 1.00 0.00 N ATOM 259 CA TRP A 97 12.043 -14.691 -8.006 1.00 0.00 C ATOM 260 C TRP A 97 12.504 -15.618 -9.143 1.00 0.00 C ATOM 261 O TRP A 97 13.683 -15.597 -9.506 1.00 0.00 O ATOM 262 CB TRP A 97 12.066 -15.441 -6.669 1.00 0.00 C ATOM 263 CG TRP A 97 13.440 -15.730 -6.147 1.00 0.00 C ATOM 264 CD1 TRP A 97 14.012 -16.950 -6.017 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.433 -14.773 -5.666 1.00 0.00 C ATOM 266 NE1 TRP A 97 15.280 -16.813 -5.480 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.581 -15.492 -5.217 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.477 -13.367 -5.562 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.689 -14.848 -4.645 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.567 -12.715 -4.956 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.657 -13.456 -4.470 1.00 0.00 C ATOM 0 H TRP A 97 9.995 -14.727 -8.492 1.00 0.00 H new ATOM 0 HA TRP A 97 12.758 -13.868 -8.012 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.524 -14.854 -5.927 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.529 -16.382 -6.785 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.550 -17.887 -6.291 1.00 0.00 H new ATOM 0 HE1 TRP A 97 15.914 -17.592 -5.301 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.660 -12.780 -5.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.556 -15.417 -4.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 15.565 -11.639 -4.864 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.469 -12.956 -3.963 1.00 0.00 H new ATOM 282 N THR A 98 11.603 -16.416 -9.730 1.00 0.00 N ATOM 283 CA THR A 98 11.952 -17.393 -10.787 1.00 0.00 C ATOM 284 C THR A 98 10.768 -17.796 -11.680 1.00 0.00 C ATOM 285 O THR A 98 10.949 -18.001 -12.883 1.00 0.00 O ATOM 286 CB THR A 98 12.620 -18.636 -10.157 1.00 0.00 C ATOM 287 OG1 THR A 98 13.071 -19.540 -11.145 1.00 0.00 O ATOM 288 CG2 THR A 98 11.725 -19.425 -9.197 1.00 0.00 C ATOM 0 H THR A 98 10.611 -16.408 -9.491 1.00 0.00 H new ATOM 0 HA THR A 98 12.657 -16.893 -11.451 1.00 0.00 H new ATOM 0 HB THR A 98 13.450 -18.219 -9.586 1.00 0.00 H new ATOM 0 HG1 THR A 98 13.490 -20.314 -10.714 1.00 0.00 H new ATOM 0 HG21 THR A 98 12.277 -20.279 -8.804 1.00 0.00 H new ATOM 0 HG22 THR A 98 11.418 -18.781 -8.373 1.00 0.00 H new ATOM 0 HG23 THR A 98 10.842 -19.778 -9.730 1.00 0.00 H new ATOM 296 N ASP A 99 9.547 -17.828 -11.140 1.00 0.00 N ATOM 297 CA ASP A 99 8.330 -18.312 -11.808 1.00 0.00 C ATOM 298 C ASP A 99 7.167 -17.299 -11.730 1.00 0.00 C ATOM 299 O ASP A 99 7.328 -16.186 -11.229 1.00 0.00 O ATOM 300 CB ASP A 99 7.955 -19.683 -11.216 1.00 0.00 C ATOM 301 CG ASP A 99 7.298 -19.588 -9.828 1.00 0.00 C ATOM 302 OD1 ASP A 99 7.921 -19.044 -8.885 1.00 0.00 O ATOM 303 OD2 ASP A 99 6.150 -20.066 -9.687 1.00 0.00 O ATOM 0 H ASP A 99 9.369 -17.506 -10.189 1.00 0.00 H new ATOM 0 HA ASP A 99 8.532 -18.425 -12.873 1.00 0.00 H new ATOM 0 HB2 ASP A 99 7.274 -20.192 -11.898 1.00 0.00 H new ATOM 0 HB3 ASP A 99 8.852 -20.298 -11.144 1.00 0.00 H new ATOM 308 N CYS A 100 5.991 -17.666 -12.251 1.00 0.00 N ATOM 309 CA CYS A 100 4.791 -16.819 -12.368 1.00 0.00 C ATOM 310 C CYS A 100 4.055 -16.553 -11.022 1.00 0.00 C ATOM 311 O CYS A 100 2.821 -16.559 -10.954 1.00 0.00 O ATOM 312 CB CYS A 100 3.894 -17.450 -13.448 1.00 0.00 C ATOM 313 SG CYS A 100 2.667 -16.249 -14.046 1.00 0.00 S ATOM 0 H CYS A 100 5.839 -18.604 -12.621 1.00 0.00 H new ATOM 0 HA CYS A 100 5.089 -15.814 -12.667 1.00 0.00 H new ATOM 0 HB2 CYS A 100 4.507 -17.796 -14.280 1.00 0.00 H new ATOM 0 HB3 CYS A 100 3.386 -18.324 -13.041 1.00 0.00 H new ATOM 0 HG CYS A 100 2.050 -15.717 -13.032 1.00 0.00 H new ATOM 319 N ARG A 101 4.808 -16.334 -9.939 1.00 0.00 N ATOM 320 CA ARG A 101 4.345 -16.044 -8.570 1.00 0.00 C ATOM 321 C ARG A 101 5.194 -14.943 -7.924 1.00 0.00 C ATOM 322 O ARG A 101 6.300 -14.645 -8.381 1.00 0.00 O ATOM 323 CB ARG A 101 4.446 -17.323 -7.717 1.00 0.00 C ATOM 324 CG ARG A 101 3.451 -18.422 -8.119 1.00 0.00 C ATOM 325 CD ARG A 101 3.695 -19.658 -7.248 1.00 0.00 C ATOM 326 NE ARG A 101 2.728 -20.735 -7.536 1.00 0.00 N ATOM 327 CZ ARG A 101 2.749 -21.955 -7.028 1.00 0.00 C ATOM 328 NH1 ARG A 101 3.670 -22.344 -6.191 1.00 0.00 N ATOM 329 NH2 ARG A 101 1.830 -22.820 -7.352 1.00 0.00 N ATOM 0 H ARG A 101 5.826 -16.355 -9.995 1.00 0.00 H new ATOM 0 HA ARG A 101 3.311 -15.702 -8.621 1.00 0.00 H new ATOM 0 HB2 ARG A 101 5.459 -17.719 -7.793 1.00 0.00 H new ATOM 0 HB3 ARG A 101 4.282 -17.064 -6.671 1.00 0.00 H new ATOM 0 HG2 ARG A 101 2.428 -18.068 -7.992 1.00 0.00 H new ATOM 0 HG3 ARG A 101 3.573 -18.674 -9.172 1.00 0.00 H new ATOM 0 HD2 ARG A 101 4.708 -20.025 -7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 101 3.626 -19.380 -6.196 1.00 0.00 H new ATOM 0 HE ARG A 101 1.974 -20.518 -8.187 1.00 0.00 H new ATOM 0 HH11 ARG A 101 4.407 -21.698 -5.907 1.00 0.00 H new ATOM 0 HH12 ARG A 101 3.653 -23.294 -5.820 1.00 0.00 H new ATOM 0 HH21 ARG A 101 1.089 -22.557 -8.001 1.00 0.00 H new ATOM 0 HH22 ARG A 101 1.852 -23.760 -6.956 1.00 0.00 H new ATOM 343 N TYR A 102 4.698 -14.396 -6.816 1.00 0.00 N ATOM 344 CA TYR A 102 5.436 -13.478 -5.943 1.00 0.00 C ATOM 345 C TYR A 102 5.581 -14.081 -4.538 1.00 0.00 C ATOM 346 O TYR A 102 4.742 -14.873 -4.096 1.00 0.00 O ATOM 347 CB TYR A 102 4.724 -12.116 -5.862 1.00 0.00 C ATOM 348 CG TYR A 102 4.344 -11.450 -7.178 1.00 0.00 C ATOM 349 CD1 TYR A 102 5.258 -11.388 -8.249 1.00 0.00 C ATOM 350 CD2 TYR A 102 3.070 -10.863 -7.315 1.00 0.00 C ATOM 351 CE1 TYR A 102 4.904 -10.742 -9.450 1.00 0.00 C ATOM 352 CE2 TYR A 102 2.710 -10.221 -8.515 1.00 0.00 C ATOM 353 CZ TYR A 102 3.627 -10.153 -9.584 1.00 0.00 C ATOM 354 OH TYR A 102 3.277 -9.522 -10.737 1.00 0.00 O ATOM 0 H TYR A 102 3.749 -14.582 -6.490 1.00 0.00 H new ATOM 0 HA TYR A 102 6.429 -13.326 -6.367 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.815 -12.244 -5.274 1.00 0.00 H new ATOM 0 HB3 TYR A 102 5.367 -11.431 -5.310 1.00 0.00 H new ATOM 0 HD1 TYR A 102 6.235 -11.838 -8.149 1.00 0.00 H new ATOM 0 HD2 TYR A 102 2.367 -10.906 -6.496 1.00 0.00 H new ATOM 0 HE1 TYR A 102 5.608 -10.697 -10.267 1.00 0.00 H new ATOM 0 HE2 TYR A 102 1.730 -9.780 -8.617 1.00 0.00 H new ATOM 0 HH TYR A 102 2.364 -9.176 -10.656 1.00 0.00 H new ATOM 364 N TYR A 103 6.631 -13.674 -3.823 1.00 0.00 N ATOM 365 CA TYR A 103 7.019 -14.212 -2.517 1.00 0.00 C ATOM 366 C TYR A 103 7.428 -13.077 -1.557 1.00 0.00 C ATOM 367 O TYR A 103 7.856 -12.015 -2.026 1.00 0.00 O ATOM 368 CB TYR A 103 8.185 -15.198 -2.712 1.00 0.00 C ATOM 369 CG TYR A 103 7.926 -16.329 -3.692 1.00 0.00 C ATOM 370 CD1 TYR A 103 7.324 -17.522 -3.245 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.284 -16.189 -5.050 1.00 0.00 C ATOM 372 CE1 TYR A 103 7.079 -18.572 -4.151 1.00 0.00 C ATOM 373 CE2 TYR A 103 8.035 -17.237 -5.961 1.00 0.00 C ATOM 374 CZ TYR A 103 7.434 -18.434 -5.510 1.00 0.00 C ATOM 375 OH TYR A 103 7.196 -19.457 -6.372 1.00 0.00 O ATOM 0 H TYR A 103 7.256 -12.936 -4.148 1.00 0.00 H new ATOM 0 HA TYR A 103 6.169 -14.731 -2.073 1.00 0.00 H new ATOM 0 HB2 TYR A 103 9.058 -14.640 -3.051 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.439 -15.630 -1.744 1.00 0.00 H new ATOM 0 HD1 TYR A 103 7.050 -17.631 -2.206 1.00 0.00 H new ATOM 0 HD2 TYR A 103 8.750 -15.277 -5.393 1.00 0.00 H new ATOM 0 HE1 TYR A 103 6.618 -19.485 -3.805 1.00 0.00 H new ATOM 0 HE2 TYR A 103 8.303 -17.125 -7.001 1.00 0.00 H new ATOM 0 HH TYR A 103 7.254 -19.129 -7.293 1.00 0.00 H new ATOM 385 N PRO A 104 7.309 -13.268 -0.227 1.00 0.00 N ATOM 386 CA PRO A 104 7.653 -12.241 0.756 1.00 0.00 C ATOM 387 C PRO A 104 9.159 -11.941 0.791 1.00 0.00 C ATOM 388 O PRO A 104 10.005 -12.842 0.791 1.00 0.00 O ATOM 389 CB PRO A 104 7.126 -12.754 2.100 1.00 0.00 C ATOM 390 CG PRO A 104 7.075 -14.270 1.921 1.00 0.00 C ATOM 391 CD PRO A 104 6.760 -14.442 0.438 1.00 0.00 C ATOM 0 HA PRO A 104 7.197 -11.285 0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.784 -12.471 2.921 1.00 0.00 H new ATOM 0 HB3 PRO A 104 6.141 -12.345 2.325 1.00 0.00 H new ATOM 0 HG2 PRO A 104 8.023 -14.738 2.187 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.308 -14.723 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.207 -15.356 0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.685 -14.517 0.273 1.00 0.00 H new ATOM 399 N ALA A 105 9.482 -10.651 0.854 1.00 0.00 N ATOM 400 CA ALA A 105 10.834 -10.106 0.849 1.00 0.00 C ATOM 401 C ALA A 105 10.912 -8.783 1.637 1.00 0.00 C ATOM 402 O ALA A 105 9.894 -8.231 2.064 1.00 0.00 O ATOM 403 CB ALA A 105 11.248 -9.905 -0.619 1.00 0.00 C ATOM 0 H ALA A 105 8.771 -9.922 0.913 1.00 0.00 H new ATOM 0 HA ALA A 105 11.517 -10.797 1.343 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.258 -9.497 -0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.222 -10.863 -1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.557 -9.213 -1.100 1.00 0.00 H new ATOM 409 N LYS A 106 12.125 -8.246 1.794 1.00 0.00 N ATOM 410 CA LYS A 106 12.403 -6.936 2.394 1.00 0.00 C ATOM 411 C LYS A 106 13.419 -6.174 1.537 1.00 0.00 C ATOM 412 O LYS A 106 14.417 -6.751 1.099 1.00 0.00 O ATOM 413 CB LYS A 106 12.907 -7.136 3.834 1.00 0.00 C ATOM 414 CG LYS A 106 12.920 -5.817 4.627 1.00 0.00 C ATOM 415 CD LYS A 106 13.625 -5.903 5.991 1.00 0.00 C ATOM 416 CE LYS A 106 15.141 -5.663 5.897 1.00 0.00 C ATOM 417 NZ LYS A 106 15.891 -6.847 5.412 1.00 0.00 N ATOM 0 H LYS A 106 12.973 -8.729 1.496 1.00 0.00 H new ATOM 0 HA LYS A 106 11.492 -6.339 2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.271 -7.860 4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.913 -7.556 3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.410 -5.051 4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 106 11.892 -5.491 4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 106 13.187 -5.169 6.668 1.00 0.00 H new ATOM 0 HD3 LYS A 106 13.444 -6.886 6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 106 15.329 -4.823 5.228 1.00 0.00 H new ATOM 0 HE3 LYS A 106 15.519 -5.379 6.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 16.578 -7.142 6.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 15.228 -7.626 5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 16.394 -6.604 4.535 1.00 0.00 H new ATOM 431 N ILE A 107 13.171 -4.890 1.294 1.00 0.00 N ATOM 432 CA ILE A 107 14.056 -4.014 0.511 1.00 0.00 C ATOM 433 C ILE A 107 15.297 -3.650 1.337 1.00 0.00 C ATOM 434 O ILE A 107 15.195 -3.049 2.407 1.00 0.00 O ATOM 435 CB ILE A 107 13.285 -2.768 0.013 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.138 -3.214 -0.928 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.232 -1.803 -0.722 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.188 -2.094 -1.356 1.00 0.00 C ATOM 0 H ILE A 107 12.337 -4.415 1.639 1.00 0.00 H new ATOM 0 HA ILE A 107 14.401 -4.544 -0.377 1.00 0.00 H new ATOM 0 HB ILE A 107 12.865 -2.244 0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.573 -3.663 -1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.559 -3.992 -0.429 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.671 -0.933 -1.065 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.022 -1.481 -0.043 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.674 -2.310 -1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.419 -2.500 -2.013 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.719 -1.658 -0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.748 -1.325 -1.887 1.00 0.00 H new ATOM 450 N GLU A 108 16.479 -4.007 0.836 1.00 0.00 N ATOM 451 CA GLU A 108 17.778 -3.681 1.437 1.00 0.00 C ATOM 452 C GLU A 108 18.276 -2.281 1.030 1.00 0.00 C ATOM 453 O GLU A 108 18.870 -1.579 1.853 1.00 0.00 O ATOM 454 CB GLU A 108 18.817 -4.725 0.991 1.00 0.00 C ATOM 455 CG GLU A 108 18.642 -6.104 1.642 1.00 0.00 C ATOM 456 CD GLU A 108 19.028 -6.078 3.132 1.00 0.00 C ATOM 457 OE1 GLU A 108 20.240 -6.017 3.449 1.00 0.00 O ATOM 458 OE2 GLU A 108 18.118 -6.107 3.996 1.00 0.00 O ATOM 0 H GLU A 108 16.565 -4.547 -0.025 1.00 0.00 H new ATOM 0 HA GLU A 108 17.651 -3.690 2.519 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.761 -4.837 -0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.814 -4.350 1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.606 -6.427 1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 108 19.258 -6.835 1.118 1.00 0.00 H new ATOM 465 N ALA A 109 18.030 -1.864 -0.220 1.00 0.00 N ATOM 466 CA ALA A 109 18.438 -0.563 -0.764 1.00 0.00 C ATOM 467 C ALA A 109 17.601 -0.150 -1.993 1.00 0.00 C ATOM 468 O ALA A 109 16.996 -0.991 -2.665 1.00 0.00 O ATOM 469 CB ALA A 109 19.929 -0.619 -1.134 1.00 0.00 C ATOM 0 H ALA A 109 17.528 -2.438 -0.898 1.00 0.00 H new ATOM 0 HA ALA A 109 18.266 0.191 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.240 0.344 -1.539 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.516 -0.845 -0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 109 20.089 -1.396 -1.882 1.00 0.00 H new ATOM 475 N ILE A 110 17.606 1.150 -2.305 1.00 0.00 N ATOM 476 CA ILE A 110 16.816 1.779 -3.377 1.00 0.00 C ATOM 477 C ILE A 110 17.704 2.740 -4.178 1.00 0.00 C ATOM 478 O ILE A 110 18.375 3.599 -3.598 1.00 0.00 O ATOM 479 CB ILE A 110 15.600 2.534 -2.779 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.664 1.542 -2.050 1.00 0.00 C ATOM 481 CG2 ILE A 110 14.852 3.325 -3.874 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.393 2.156 -1.458 1.00 0.00 C ATOM 0 H ILE A 110 18.182 1.823 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 110 16.442 1.004 -4.045 1.00 0.00 H new ATOM 0 HB ILE A 110 15.959 3.257 -2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.377 0.758 -2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.224 1.063 -1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.003 3.846 -3.431 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.529 4.051 -4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.495 2.637 -4.640 1.00 0.00 H new ATOM 0 HD11 ILE A 110 12.806 1.378 -0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 110 13.663 2.919 -0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 110 12.803 2.609 -2.254 1.00 0.00 H new ATOM 566 N PHE A 116 16.568 -2.032 -7.279 1.00 0.00 N ATOM 567 CA PHE A 116 16.151 -2.248 -5.892 1.00 0.00 C ATOM 568 C PHE A 116 16.821 -3.520 -5.353 1.00 0.00 C ATOM 569 O PHE A 116 16.528 -4.621 -5.826 1.00 0.00 O ATOM 570 CB PHE A 116 14.618 -2.392 -5.851 1.00 0.00 C ATOM 571 CG PHE A 116 13.863 -1.126 -6.214 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.743 -0.723 -7.559 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.304 -0.330 -5.199 1.00 0.00 C ATOM 574 CE1 PHE A 116 13.111 0.492 -7.880 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.662 0.879 -5.520 1.00 0.00 C ATOM 576 CZ PHE A 116 12.571 1.294 -6.859 1.00 0.00 C ATOM 0 HA PHE A 116 16.450 -1.404 -5.271 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.321 -3.187 -6.535 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.320 -2.704 -4.850 1.00 0.00 H new ATOM 0 HD1 PHE A 116 14.137 -1.349 -8.346 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.368 -0.648 -4.169 1.00 0.00 H new ATOM 0 HE1 PHE A 116 13.041 0.809 -8.910 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.238 1.489 -4.736 1.00 0.00 H new ATOM 0 HZ PHE A 116 12.087 2.228 -7.104 1.00 0.00 H new ATOM 586 N THR A 117 17.736 -3.396 -4.390 1.00 0.00 N ATOM 587 CA THR A 117 18.330 -4.554 -3.695 1.00 0.00 C ATOM 588 C THR A 117 17.310 -5.137 -2.714 1.00 0.00 C ATOM 589 O THR A 117 16.668 -4.393 -1.971 1.00 0.00 O ATOM 590 CB THR A 117 19.612 -4.167 -2.937 1.00 0.00 C ATOM 591 OG1 THR A 117 20.469 -3.395 -3.752 1.00 0.00 O ATOM 592 CG2 THR A 117 20.420 -5.390 -2.497 1.00 0.00 C ATOM 0 H THR A 117 18.089 -2.496 -4.066 1.00 0.00 H new ATOM 0 HA THR A 117 18.597 -5.297 -4.446 1.00 0.00 H new ATOM 0 HB THR A 117 19.276 -3.605 -2.065 1.00 0.00 H new ATOM 0 HG1 THR A 117 21.276 -3.160 -3.248 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.315 -5.063 -1.967 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.813 -6.009 -1.837 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.709 -5.970 -3.374 1.00 0.00 H new ATOM 600 N VAL A 118 17.157 -6.461 -2.690 1.00 0.00 N ATOM 601 CA VAL A 118 16.093 -7.169 -1.957 1.00 0.00 C ATOM 602 C VAL A 118 16.599 -8.474 -1.340 1.00 0.00 C ATOM 603 O VAL A 118 17.356 -9.222 -1.961 1.00 0.00 O ATOM 604 CB VAL A 118 14.879 -7.472 -2.869 1.00 0.00 C ATOM 605 CG1 VAL A 118 14.034 -6.219 -3.121 1.00 0.00 C ATOM 606 CG2 VAL A 118 15.257 -8.074 -4.232 1.00 0.00 C ATOM 0 H VAL A 118 17.783 -7.092 -3.191 1.00 0.00 H new ATOM 0 HA VAL A 118 15.777 -6.502 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 118 14.306 -8.216 -2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 118 13.192 -6.472 -3.765 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.662 -5.834 -2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.646 -5.459 -3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 118 14.353 -8.258 -4.812 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.899 -7.378 -4.772 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.788 -9.014 -4.080 1.00 0.00 H new ATOM 616 N GLN A 119 16.129 -8.767 -0.127 1.00 0.00 N ATOM 617 CA GLN A 119 16.396 -10.003 0.610 1.00 0.00 C ATOM 618 C GLN A 119 15.083 -10.771 0.803 1.00 0.00 C ATOM 619 O GLN A 119 14.109 -10.223 1.321 1.00 0.00 O ATOM 620 CB GLN A 119 17.074 -9.666 1.949 1.00 0.00 C ATOM 621 CG GLN A 119 17.306 -10.913 2.821 1.00 0.00 C ATOM 622 CD GLN A 119 18.103 -10.607 4.089 1.00 0.00 C ATOM 623 OE1 GLN A 119 19.161 -9.992 4.071 1.00 0.00 O ATOM 624 NE2 GLN A 119 17.626 -11.016 5.248 1.00 0.00 N ATOM 0 H GLN A 119 15.528 -8.125 0.389 1.00 0.00 H new ATOM 0 HA GLN A 119 17.077 -10.643 0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 119 18.030 -9.178 1.756 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.457 -8.953 2.496 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.343 -11.342 3.097 1.00 0.00 H new ATOM 0 HG3 GLN A 119 17.835 -11.666 2.237 1.00 0.00 H new ATOM 0 HE21 GLN A 119 16.746 -11.530 5.284 1.00 0.00 H new ATOM 0 HE22 GLN A 119 18.137 -10.818 6.108 1.00 0.00 H new ATOM 633 N PHE A 120 15.049 -12.032 0.379 1.00 0.00 N ATOM 634 CA PHE A 120 13.852 -12.881 0.423 1.00 0.00 C ATOM 635 C PHE A 120 13.788 -13.715 1.714 1.00 0.00 C ATOM 636 O PHE A 120 14.768 -13.815 2.457 1.00 0.00 O ATOM 637 CB PHE A 120 13.797 -13.745 -0.851 1.00 0.00 C ATOM 638 CG PHE A 120 13.116 -13.058 -2.026 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.573 -11.809 -2.500 1.00 0.00 C ATOM 640 CD2 PHE A 120 12.000 -13.662 -2.642 1.00 0.00 C ATOM 641 CE1 PHE A 120 12.919 -11.172 -3.570 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.363 -13.031 -3.726 1.00 0.00 C ATOM 643 CZ PHE A 120 11.824 -11.792 -4.190 1.00 0.00 C ATOM 0 H PHE A 120 15.864 -12.504 -0.012 1.00 0.00 H new ATOM 0 HA PHE A 120 12.964 -12.249 0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.812 -14.017 -1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.270 -14.672 -0.628 1.00 0.00 H new ATOM 0 HD1 PHE A 120 14.429 -11.340 -2.038 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.634 -14.611 -2.280 1.00 0.00 H new ATOM 0 HE1 PHE A 120 13.260 -10.207 -3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.516 -13.503 -4.202 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.336 -11.314 -5.026 1.00 0.00 H new ATOM 653 N TYR A 121 12.627 -14.320 1.981 1.00 0.00 N ATOM 654 CA TYR A 121 12.326 -15.097 3.196 1.00 0.00 C ATOM 655 C TYR A 121 13.334 -16.217 3.534 1.00 0.00 C ATOM 656 O TYR A 121 13.526 -16.543 4.708 1.00 0.00 O ATOM 657 CB TYR A 121 10.904 -15.667 3.077 1.00 0.00 C ATOM 658 CG TYR A 121 10.735 -16.749 2.020 1.00 0.00 C ATOM 659 CD1 TYR A 121 10.469 -16.406 0.678 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.873 -18.105 2.380 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.360 -17.412 -0.303 1.00 0.00 C ATOM 662 CE2 TYR A 121 10.756 -19.114 1.404 1.00 0.00 C ATOM 663 CZ TYR A 121 10.501 -18.770 0.059 1.00 0.00 C ATOM 664 OH TYR A 121 10.392 -19.746 -0.882 1.00 0.00 O ATOM 0 H TYR A 121 11.838 -14.283 1.335 1.00 0.00 H new ATOM 0 HA TYR A 121 12.410 -14.402 4.031 1.00 0.00 H new ATOM 0 HB2 TYR A 121 10.609 -16.075 4.044 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.218 -14.850 2.853 1.00 0.00 H new ATOM 0 HD1 TYR A 121 10.348 -15.369 0.401 1.00 0.00 H new ATOM 0 HD2 TYR A 121 11.069 -18.371 3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 121 10.169 -17.145 -1.332 1.00 0.00 H new ATOM 0 HE2 TYR A 121 10.861 -20.151 1.685 1.00 0.00 H new ATOM 0 HH TYR A 121 10.517 -20.622 -0.461 1.00 0.00 H new ATOM 674 N ASP A 122 14.000 -16.797 2.529 1.00 0.00 N ATOM 675 CA ASP A 122 15.045 -17.821 2.693 1.00 0.00 C ATOM 676 C ASP A 122 16.376 -17.267 3.262 1.00 0.00 C ATOM 677 O ASP A 122 17.202 -18.029 3.771 1.00 0.00 O ATOM 678 CB ASP A 122 15.265 -18.488 1.327 1.00 0.00 C ATOM 679 CG ASP A 122 16.231 -19.681 1.393 1.00 0.00 C ATOM 680 OD1 ASP A 122 15.870 -20.722 1.995 1.00 0.00 O ATOM 681 OD2 ASP A 122 17.340 -19.597 0.809 1.00 0.00 O ATOM 0 H ASP A 122 13.824 -16.563 1.552 1.00 0.00 H new ATOM 0 HA ASP A 122 14.703 -18.544 3.434 1.00 0.00 H new ATOM 0 HB2 ASP A 122 14.306 -18.825 0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 122 15.655 -17.750 0.626 1.00 0.00 H new ATOM 686 N GLY A 123 16.591 -15.948 3.184 1.00 0.00 N ATOM 687 CA GLY A 123 17.787 -15.231 3.654 1.00 0.00 C ATOM 688 C GLY A 123 18.703 -14.734 2.523 1.00 0.00 C ATOM 689 O GLY A 123 19.543 -13.861 2.749 1.00 0.00 O ATOM 0 H GLY A 123 15.902 -15.319 2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.474 -14.378 4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.359 -15.889 4.308 1.00 0.00 H new ATOM 693 N VAL A 124 18.539 -15.273 1.310 1.00 0.00 N ATOM 694 CA VAL A 124 19.260 -14.885 0.081 1.00 0.00 C ATOM 695 C VAL A 124 18.982 -13.430 -0.335 1.00 0.00 C ATOM 696 O VAL A 124 17.874 -12.925 -0.146 1.00 0.00 O ATOM 697 CB VAL A 124 18.916 -15.884 -1.047 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.431 -15.877 -1.435 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.764 -15.670 -2.307 1.00 0.00 C ATOM 0 H VAL A 124 17.871 -16.026 1.145 1.00 0.00 H new ATOM 0 HA VAL A 124 20.330 -14.929 0.283 1.00 0.00 H new ATOM 0 HB VAL A 124 19.153 -16.859 -0.622 1.00 0.00 H new ATOM 0 HG11 VAL A 124 17.260 -16.601 -2.232 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.827 -16.143 -0.567 1.00 0.00 H new ATOM 0 HG13 VAL A 124 17.150 -14.883 -1.782 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.479 -16.399 -3.065 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.598 -14.664 -2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.819 -15.795 -2.061 1.00 0.00 H new ATOM 709 N ILE A 125 19.980 -12.771 -0.940 1.00 0.00 N ATOM 710 CA ILE A 125 19.936 -11.370 -1.384 1.00 0.00 C ATOM 711 C ILE A 125 20.297 -11.269 -2.875 1.00 0.00 C ATOM 712 O ILE A 125 21.321 -11.803 -3.311 1.00 0.00 O ATOM 713 CB ILE A 125 20.887 -10.471 -0.548 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.824 -10.718 0.978 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.554 -8.989 -0.810 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.843 -11.748 1.485 1.00 0.00 C ATOM 0 H ILE A 125 20.875 -13.216 -1.142 1.00 0.00 H new ATOM 0 HA ILE A 125 18.917 -11.012 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 125 21.896 -10.730 -0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 125 20.989 -9.773 1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 125 19.821 -11.054 1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.221 -8.357 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 125 20.684 -8.769 -1.870 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.521 -8.792 -0.522 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.736 -11.865 2.563 1.00 0.00 H new ATOM 0 HD12 ILE A 125 21.666 -12.706 0.996 1.00 0.00 H new ATOM 0 HD13 ILE A 125 22.852 -11.405 1.256 1.00 0.00 H new ATOM 728 N ARG A 126 19.465 -10.558 -3.646 1.00 0.00 N ATOM 729 CA ARG A 126 19.642 -10.211 -5.074 1.00 0.00 C ATOM 730 C ARG A 126 19.114 -8.784 -5.328 1.00 0.00 C ATOM 731 O ARG A 126 18.932 -8.011 -4.385 1.00 0.00 O ATOM 732 CB ARG A 126 18.946 -11.269 -5.968 1.00 0.00 C ATOM 733 CG ARG A 126 19.568 -12.676 -5.966 1.00 0.00 C ATOM 734 CD ARG A 126 20.968 -12.706 -6.589 1.00 0.00 C ATOM 735 NE ARG A 126 21.476 -14.088 -6.695 1.00 0.00 N ATOM 736 CZ ARG A 126 22.536 -14.489 -7.374 1.00 0.00 C ATOM 737 NH1 ARG A 126 23.290 -13.661 -8.042 1.00 0.00 N ATOM 738 NH2 ARG A 126 22.863 -15.749 -7.397 1.00 0.00 N ATOM 0 H ARG A 126 18.593 -10.183 -3.272 1.00 0.00 H new ATOM 0 HA ARG A 126 20.701 -10.220 -5.334 1.00 0.00 H new ATOM 0 HB2 ARG A 126 17.906 -11.354 -5.652 1.00 0.00 H new ATOM 0 HB3 ARG A 126 18.938 -10.899 -6.993 1.00 0.00 H new ATOM 0 HG2 ARG A 126 19.623 -13.043 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 126 18.917 -13.357 -6.514 1.00 0.00 H new ATOM 0 HD2 ARG A 126 20.938 -12.250 -7.579 1.00 0.00 H new ATOM 0 HD3 ARG A 126 21.651 -12.110 -5.984 1.00 0.00 H new ATOM 0 HE ARG A 126 20.955 -14.807 -6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 126 23.069 -12.665 -8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 126 24.100 -14.009 -8.554 1.00 0.00 H new ATOM 0 HH21 ARG A 126 22.300 -16.431 -6.889 1.00 0.00 H new ATOM 0 HH22 ARG A 126 23.682 -16.054 -7.923 1.00 0.00 H new ATOM 752 N CYS A 127 18.876 -8.409 -6.583 1.00 0.00 N ATOM 753 CA CYS A 127 18.271 -7.127 -6.951 1.00 0.00 C ATOM 754 C CYS A 127 17.269 -7.256 -8.115 1.00 0.00 C ATOM 755 O CYS A 127 17.321 -8.208 -8.899 1.00 0.00 O ATOM 756 CB CYS A 127 19.385 -6.105 -7.233 1.00 0.00 C ATOM 757 SG CYS A 127 20.390 -6.592 -8.668 1.00 0.00 S ATOM 0 H CYS A 127 19.101 -8.995 -7.387 1.00 0.00 H new ATOM 0 HA CYS A 127 17.676 -6.767 -6.112 1.00 0.00 H new ATOM 0 HB2 CYS A 127 18.944 -5.125 -7.413 1.00 0.00 H new ATOM 0 HB3 CYS A 127 20.024 -6.011 -6.355 1.00 0.00 H new ATOM 0 HG CYS A 127 21.315 -5.702 -8.872 1.00 0.00 H new ATOM 763 N LEU A 128 16.344 -6.296 -8.207 1.00 0.00 N ATOM 764 CA LEU A 128 15.189 -6.285 -9.116 1.00 0.00 C ATOM 765 C LEU A 128 14.861 -4.862 -9.606 1.00 0.00 C ATOM 766 O LEU A 128 15.395 -3.868 -9.107 1.00 0.00 O ATOM 767 CB LEU A 128 13.962 -6.857 -8.366 1.00 0.00 C ATOM 768 CG LEU A 128 13.982 -8.362 -8.047 1.00 0.00 C ATOM 769 CD1 LEU A 128 12.725 -8.713 -7.254 1.00 0.00 C ATOM 770 CD2 LEU A 128 13.994 -9.233 -9.306 1.00 0.00 C ATOM 0 H LEU A 128 16.380 -5.462 -7.621 1.00 0.00 H new ATOM 0 HA LEU A 128 15.433 -6.892 -9.988 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.853 -6.313 -7.428 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.073 -6.648 -8.961 1.00 0.00 H new ATOM 0 HG LEU A 128 14.895 -8.560 -7.485 1.00 0.00 H new ATOM 0 HD11 LEU A 128 12.727 -9.778 -7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.707 -8.139 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 128 11.842 -8.473 -7.846 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.008 -10.285 -9.021 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.102 -9.029 -9.898 1.00 0.00 H new ATOM 0 HD23 LEU A 128 14.881 -9.006 -9.897 1.00 0.00 H new ATOM 782 N LYS A 129 13.939 -4.766 -10.570 1.00 0.00 N ATOM 783 CA LYS A 129 13.303 -3.515 -11.012 1.00 0.00 C ATOM 784 C LYS A 129 11.907 -3.404 -10.389 1.00 0.00 C ATOM 785 O LYS A 129 11.296 -4.422 -10.054 1.00 0.00 O ATOM 786 CB LYS A 129 13.199 -3.487 -12.549 1.00 0.00 C ATOM 787 CG LYS A 129 14.520 -3.208 -13.286 1.00 0.00 C ATOM 788 CD LYS A 129 15.490 -4.399 -13.350 1.00 0.00 C ATOM 789 CE LYS A 129 16.692 -4.043 -14.232 1.00 0.00 C ATOM 790 NZ LYS A 129 17.635 -5.183 -14.358 1.00 0.00 N ATOM 0 H LYS A 129 13.602 -5.582 -11.082 1.00 0.00 H new ATOM 0 HA LYS A 129 13.911 -2.670 -10.689 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.806 -4.445 -12.889 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.473 -2.726 -12.835 1.00 0.00 H new ATOM 0 HG2 LYS A 129 14.291 -2.889 -14.303 1.00 0.00 H new ATOM 0 HG3 LYS A 129 15.023 -2.374 -12.796 1.00 0.00 H new ATOM 0 HD2 LYS A 129 15.828 -4.659 -12.347 1.00 0.00 H new ATOM 0 HD3 LYS A 129 14.979 -5.274 -13.751 1.00 0.00 H new ATOM 0 HE2 LYS A 129 16.343 -3.748 -15.222 1.00 0.00 H new ATOM 0 HE3 LYS A 129 17.213 -3.184 -13.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 18.436 -4.906 -14.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 17.987 -5.448 -13.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 17.144 -5.994 -14.785 1.00 0.00 H new ATOM 804 N ARG A 130 11.357 -2.186 -10.298 1.00 0.00 N ATOM 805 CA ARG A 130 10.003 -1.917 -9.762 1.00 0.00 C ATOM 806 C ARG A 130 8.879 -2.736 -10.417 1.00 0.00 C ATOM 807 O ARG A 130 7.900 -3.068 -9.754 1.00 0.00 O ATOM 808 CB ARG A 130 9.708 -0.413 -9.779 1.00 0.00 C ATOM 809 CG ARG A 130 9.610 0.197 -11.182 1.00 0.00 C ATOM 810 CD ARG A 130 9.281 1.679 -11.033 1.00 0.00 C ATOM 811 NE ARG A 130 9.142 2.334 -12.347 1.00 0.00 N ATOM 812 CZ ARG A 130 8.679 3.550 -12.579 1.00 0.00 C ATOM 813 NH1 ARG A 130 8.291 4.341 -11.618 1.00 0.00 N ATOM 814 NH2 ARG A 130 8.594 3.999 -13.798 1.00 0.00 N ATOM 0 H ARG A 130 11.843 -1.341 -10.598 1.00 0.00 H new ATOM 0 HA ARG A 130 10.015 -2.262 -8.728 1.00 0.00 H new ATOM 0 HB2 ARG A 130 8.771 -0.233 -9.251 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.491 0.105 -9.225 1.00 0.00 H new ATOM 0 HG2 ARG A 130 10.549 0.068 -11.720 1.00 0.00 H new ATOM 0 HG3 ARG A 130 8.838 -0.308 -11.763 1.00 0.00 H new ATOM 0 HD2 ARG A 130 8.356 1.793 -10.468 1.00 0.00 H new ATOM 0 HD3 ARG A 130 10.067 2.172 -10.460 1.00 0.00 H new ATOM 0 HE ARG A 130 9.433 1.793 -13.161 1.00 0.00 H new ATOM 0 HH11 ARG A 130 8.339 4.028 -10.649 1.00 0.00 H new ATOM 0 HH12 ARG A 130 7.939 5.273 -11.836 1.00 0.00 H new ATOM 0 HH21 ARG A 130 8.885 3.412 -14.579 1.00 0.00 H new ATOM 0 HH22 ARG A 130 8.236 4.938 -13.972 1.00 0.00 H new ATOM 828 N MET A 131 9.044 -3.118 -11.688 1.00 0.00 N ATOM 829 CA MET A 131 8.113 -3.969 -12.446 1.00 0.00 C ATOM 830 C MET A 131 7.991 -5.411 -11.907 1.00 0.00 C ATOM 831 O MET A 131 7.049 -6.120 -12.267 1.00 0.00 O ATOM 832 CB MET A 131 8.517 -4.004 -13.934 1.00 0.00 C ATOM 833 CG MET A 131 8.516 -2.624 -14.612 1.00 0.00 C ATOM 834 SD MET A 131 9.989 -1.589 -14.353 1.00 0.00 S ATOM 835 CE MET A 131 11.178 -2.436 -15.431 1.00 0.00 C ATOM 0 H MET A 131 9.855 -2.835 -12.238 1.00 0.00 H new ATOM 0 HA MET A 131 7.130 -3.513 -12.325 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.512 -4.440 -14.020 1.00 0.00 H new ATOM 0 HB3 MET A 131 7.834 -4.662 -14.471 1.00 0.00 H new ATOM 0 HG2 MET A 131 8.387 -2.771 -15.684 1.00 0.00 H new ATOM 0 HG3 MET A 131 7.645 -2.072 -14.259 1.00 0.00 H new ATOM 0 HE1 MET A 131 12.111 -1.874 -15.456 1.00 0.00 H new ATOM 0 HE2 MET A 131 11.368 -3.438 -15.046 1.00 0.00 H new ATOM 0 HE3 MET A 131 10.770 -2.506 -16.439 1.00 0.00 H new ATOM 845 N HIS A 132 8.912 -5.849 -11.035 1.00 0.00 N ATOM 846 CA HIS A 132 8.942 -7.191 -10.424 1.00 0.00 C ATOM 847 C HIS A 132 8.583 -7.178 -8.924 1.00 0.00 C ATOM 848 O HIS A 132 8.723 -8.200 -8.250 1.00 0.00 O ATOM 849 CB HIS A 132 10.316 -7.840 -10.672 1.00 0.00 C ATOM 850 CG HIS A 132 10.538 -8.241 -12.110 1.00 0.00 C ATOM 851 ND1 HIS A 132 10.551 -9.551 -12.596 1.00 0.00 N ATOM 852 CD2 HIS A 132 10.724 -7.384 -13.153 1.00 0.00 C ATOM 853 CE1 HIS A 132 10.746 -9.451 -13.923 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.853 -8.160 -14.285 1.00 0.00 N ATOM 0 H HIS A 132 9.684 -5.260 -10.724 1.00 0.00 H new ATOM 0 HA HIS A 132 8.169 -7.792 -10.904 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.098 -7.143 -10.372 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.413 -8.721 -10.038 1.00 0.00 H new ATOM 0 HD2 HIS A 132 10.763 -6.306 -13.103 1.00 0.00 H new ATOM 0 HE1 HIS A 132 10.808 -10.289 -14.602 1.00 0.00 H new ATOM 0 HE2 HIS A 132 11.004 -7.815 -15.233 1.00 0.00 H new ATOM 862 N ILE A 133 8.114 -6.038 -8.398 1.00 0.00 N ATOM 863 CA ILE A 133 7.859 -5.781 -6.969 1.00 0.00 C ATOM 864 C ILE A 133 6.427 -5.238 -6.786 1.00 0.00 C ATOM 865 O ILE A 133 5.911 -4.496 -7.627 1.00 0.00 O ATOM 866 CB ILE A 133 8.924 -4.802 -6.397 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.372 -5.298 -6.649 1.00 0.00 C ATOM 868 CG2 ILE A 133 8.713 -4.576 -4.885 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.466 -4.294 -6.260 1.00 0.00 C ATOM 0 H ILE A 133 7.891 -5.232 -8.982 1.00 0.00 H new ATOM 0 HA ILE A 133 7.941 -6.714 -6.411 1.00 0.00 H new ATOM 0 HB ILE A 133 8.792 -3.858 -6.926 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.529 -6.221 -6.091 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.480 -5.542 -7.706 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.471 -3.888 -4.511 1.00 0.00 H new ATOM 0 HG22 ILE A 133 7.723 -4.153 -4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 133 8.796 -5.528 -4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.445 -4.724 -6.470 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.341 -3.378 -6.837 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.390 -4.067 -5.197 1.00 0.00 H new ATOM 881 N LYS A 134 5.784 -5.602 -5.672 1.00 0.00 N ATOM 882 CA LYS A 134 4.404 -5.263 -5.289 1.00 0.00 C ATOM 883 C LYS A 134 4.313 -4.938 -3.794 1.00 0.00 C ATOM 884 O LYS A 134 5.052 -5.482 -2.971 1.00 0.00 O ATOM 885 CB LYS A 134 3.483 -6.463 -5.581 1.00 0.00 C ATOM 886 CG LYS A 134 3.278 -6.813 -7.064 1.00 0.00 C ATOM 887 CD LYS A 134 2.440 -5.790 -7.845 1.00 0.00 C ATOM 888 CE LYS A 134 1.004 -5.721 -7.304 1.00 0.00 C ATOM 889 NZ LYS A 134 0.164 -4.795 -8.106 1.00 0.00 N ATOM 0 H LYS A 134 6.241 -6.179 -4.966 1.00 0.00 H new ATOM 0 HA LYS A 134 4.097 -4.390 -5.865 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.889 -7.339 -5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.508 -6.263 -5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 134 4.253 -6.906 -7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 134 2.795 -7.788 -7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 134 2.905 -4.807 -7.777 1.00 0.00 H new ATOM 0 HD3 LYS A 134 2.421 -6.061 -8.901 1.00 0.00 H new ATOM 0 HE2 LYS A 134 0.562 -6.717 -7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 134 1.021 -5.391 -6.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 -0.799 -4.772 -7.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 0.574 -3.840 -8.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 0.128 -5.124 -9.092 1.00 0.00 H new ATOM 903 N ALA A 135 3.355 -4.088 -3.442 1.00 0.00 N ATOM 904 CA ALA A 135 2.978 -3.824 -2.054 1.00 0.00 C ATOM 905 C ALA A 135 2.276 -5.042 -1.413 1.00 0.00 C ATOM 906 O ALA A 135 1.774 -5.932 -2.108 1.00 0.00 O ATOM 907 CB ALA A 135 2.080 -2.581 -2.029 1.00 0.00 C ATOM 0 H ALA A 135 2.810 -3.555 -4.120 1.00 0.00 H new ATOM 0 HA ALA A 135 3.874 -3.643 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.786 -2.365 -1.002 1.00 0.00 H new ATOM 0 HB2 ALA A 135 2.625 -1.730 -2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 135 1.189 -2.763 -2.630 1.00 0.00 H new ATOM 913 N MET A 136 2.203 -5.064 -0.079 1.00 0.00 N ATOM 914 CA MET A 136 1.419 -6.059 0.668 1.00 0.00 C ATOM 915 C MET A 136 -0.101 -5.943 0.391 1.00 0.00 C ATOM 916 O MET A 136 -0.597 -4.838 0.137 1.00 0.00 O ATOM 917 CB MET A 136 1.703 -5.918 2.172 1.00 0.00 C ATOM 918 CG MET A 136 3.013 -6.603 2.581 1.00 0.00 C ATOM 919 SD MET A 136 3.051 -8.403 2.330 1.00 0.00 S ATOM 920 CE MET A 136 4.803 -8.725 2.658 1.00 0.00 C ATOM 0 H MET A 136 2.686 -4.392 0.517 1.00 0.00 H new ATOM 0 HA MET A 136 1.727 -7.047 0.326 1.00 0.00 H new ATOM 0 HB2 MET A 136 1.751 -4.861 2.433 1.00 0.00 H new ATOM 0 HB3 MET A 136 0.877 -6.349 2.738 1.00 0.00 H new ATOM 0 HG2 MET A 136 3.831 -6.155 2.016 1.00 0.00 H new ATOM 0 HG3 MET A 136 3.201 -6.394 3.634 1.00 0.00 H new ATOM 0 HE1 MET A 136 5.012 -9.785 2.513 1.00 0.00 H new ATOM 0 HE2 MET A 136 5.415 -8.138 1.974 1.00 0.00 H new ATOM 0 HE3 MET A 136 5.038 -8.446 3.685 1.00 0.00 H new