USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 CYS SG : rot 180:sc= 0.00309 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot 130:sc= 0 USER MOD Single : A 106 LYS NZ :NH3+ -171:sc= 0.999 (180deg=0.919) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 GLN : amide:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 121 TYR OH : rot 180:sc= 0 USER MOD Single : A 127 CYS SG : rot 180:sc= 0 USER MOD Single : A 129 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 132 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 134 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 136 MET CE :methyl -155:sc= -0.0158 (180deg=-0.439) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 8.104 4.254 -0.834 1.00 0.00 N ATOM 101 CA PHE A 87 8.916 3.082 -0.470 1.00 0.00 C ATOM 102 C PHE A 87 10.039 3.487 0.510 1.00 0.00 C ATOM 103 O PHE A 87 10.535 4.619 0.448 1.00 0.00 O ATOM 104 CB PHE A 87 9.530 2.432 -1.736 1.00 0.00 C ATOM 105 CG PHE A 87 8.696 1.432 -2.538 1.00 0.00 C ATOM 106 CD1 PHE A 87 7.360 1.683 -2.915 1.00 0.00 C ATOM 107 CD2 PHE A 87 9.299 0.230 -2.958 1.00 0.00 C ATOM 108 CE1 PHE A 87 6.625 0.717 -3.629 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.569 -0.738 -3.670 1.00 0.00 C ATOM 110 CZ PHE A 87 7.224 -0.501 -3.993 1.00 0.00 C ATOM 0 HA PHE A 87 8.267 2.355 0.018 1.00 0.00 H new ATOM 0 HB2 PHE A 87 9.817 3.237 -2.412 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.447 1.927 -1.434 1.00 0.00 H new ATOM 0 HD1 PHE A 87 6.897 2.623 -2.654 1.00 0.00 H new ATOM 0 HD2 PHE A 87 10.339 0.049 -2.729 1.00 0.00 H new ATOM 0 HE1 PHE A 87 5.597 0.913 -3.898 1.00 0.00 H new ATOM 0 HE2 PHE A 87 9.042 -1.662 -3.968 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.652 -1.251 -4.519 1.00 0.00 H new ATOM 120 N LYS A 88 10.475 2.570 1.388 1.00 0.00 N ATOM 121 CA LYS A 88 11.588 2.772 2.341 1.00 0.00 C ATOM 122 C LYS A 88 12.409 1.495 2.567 1.00 0.00 C ATOM 123 O LYS A 88 11.868 0.391 2.623 1.00 0.00 O ATOM 124 CB LYS A 88 11.059 3.385 3.662 1.00 0.00 C ATOM 125 CG LYS A 88 9.986 2.578 4.430 1.00 0.00 C ATOM 126 CD LYS A 88 10.524 1.666 5.549 1.00 0.00 C ATOM 127 CE LYS A 88 11.021 2.416 6.792 1.00 0.00 C ATOM 128 NZ LYS A 88 9.900 2.957 7.609 1.00 0.00 N ATOM 0 H LYS A 88 10.056 1.643 1.460 1.00 0.00 H new ATOM 0 HA LYS A 88 12.284 3.485 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 88 11.908 3.539 4.328 1.00 0.00 H new ATOM 0 HB3 LYS A 88 10.647 4.369 3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 88 9.272 3.277 4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 88 9.437 1.964 3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 88 9.737 0.974 5.848 1.00 0.00 H new ATOM 0 HD3 LYS A 88 11.342 1.066 5.150 1.00 0.00 H new ATOM 0 HE2 LYS A 88 11.622 1.743 7.404 1.00 0.00 H new ATOM 0 HE3 LYS A 88 11.672 3.234 6.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 10.283 3.455 8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 9.340 3.619 7.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 9.292 2.175 7.926 1.00 0.00 H new ATOM 142 N ALA A 89 13.728 1.641 2.713 1.00 0.00 N ATOM 143 CA ALA A 89 14.619 0.530 3.056 1.00 0.00 C ATOM 144 C ALA A 89 14.256 -0.059 4.436 1.00 0.00 C ATOM 145 O ALA A 89 13.982 0.678 5.388 1.00 0.00 O ATOM 146 CB ALA A 89 16.072 1.017 2.994 1.00 0.00 C ATOM 0 H ALA A 89 14.209 2.533 2.597 1.00 0.00 H new ATOM 0 HA ALA A 89 14.498 -0.278 2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.742 0.196 3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 89 16.295 1.369 1.987 1.00 0.00 H new ATOM 0 HB3 ALA A 89 16.213 1.833 3.703 1.00 0.00 H new ATOM 152 N GLY A 90 14.227 -1.389 4.533 1.00 0.00 N ATOM 153 CA GLY A 90 13.793 -2.139 5.716 1.00 0.00 C ATOM 154 C GLY A 90 12.309 -2.537 5.713 1.00 0.00 C ATOM 155 O GLY A 90 11.911 -3.370 6.529 1.00 0.00 O ATOM 0 H GLY A 90 14.514 -1.996 3.765 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.398 -3.042 5.799 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.993 -1.539 6.604 1.00 0.00 H new ATOM 159 N GLU A 91 11.480 -1.979 4.820 1.00 0.00 N ATOM 160 CA GLU A 91 10.081 -2.396 4.645 1.00 0.00 C ATOM 161 C GLU A 91 9.961 -3.803 4.026 1.00 0.00 C ATOM 162 O GLU A 91 10.887 -4.283 3.362 1.00 0.00 O ATOM 163 CB GLU A 91 9.319 -1.343 3.814 1.00 0.00 C ATOM 164 CG GLU A 91 9.170 -1.641 2.319 1.00 0.00 C ATOM 165 CD GLU A 91 8.396 -0.518 1.619 1.00 0.00 C ATOM 166 OE1 GLU A 91 7.173 -0.367 1.864 1.00 0.00 O ATOM 167 OE2 GLU A 91 9.016 0.228 0.832 1.00 0.00 O ATOM 0 H GLU A 91 11.762 -1.223 4.196 1.00 0.00 H new ATOM 0 HA GLU A 91 9.624 -2.460 5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 91 8.323 -1.225 4.241 1.00 0.00 H new ATOM 0 HB3 GLU A 91 9.829 -0.386 3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 91 10.155 -1.749 1.864 1.00 0.00 H new ATOM 0 HG3 GLU A 91 8.650 -2.589 2.182 1.00 0.00 H new ATOM 174 N GLU A 92 8.786 -4.424 4.158 1.00 0.00 N ATOM 175 CA GLU A 92 8.435 -5.667 3.459 1.00 0.00 C ATOM 176 C GLU A 92 7.528 -5.412 2.238 1.00 0.00 C ATOM 177 O GLU A 92 6.646 -4.549 2.258 1.00 0.00 O ATOM 178 CB GLU A 92 7.834 -6.692 4.436 1.00 0.00 C ATOM 179 CG GLU A 92 6.498 -6.277 5.068 1.00 0.00 C ATOM 180 CD GLU A 92 6.063 -7.294 6.139 1.00 0.00 C ATOM 181 OE1 GLU A 92 5.518 -8.365 5.780 1.00 0.00 O ATOM 182 OE2 GLU A 92 6.264 -7.026 7.350 1.00 0.00 O ATOM 0 H GLU A 92 8.041 -4.075 4.761 1.00 0.00 H new ATOM 0 HA GLU A 92 9.355 -6.096 3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 92 7.692 -7.635 3.908 1.00 0.00 H new ATOM 0 HB3 GLU A 92 8.554 -6.878 5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 92 6.594 -5.288 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 92 5.732 -6.204 4.296 1.00 0.00 H new ATOM 189 N VAL A 93 7.752 -6.181 1.171 1.00 0.00 N ATOM 190 CA VAL A 93 7.114 -6.063 -0.154 1.00 0.00 C ATOM 191 C VAL A 93 6.907 -7.442 -0.782 1.00 0.00 C ATOM 192 O VAL A 93 7.522 -8.425 -0.367 1.00 0.00 O ATOM 193 CB VAL A 93 7.958 -5.201 -1.126 1.00 0.00 C ATOM 194 CG1 VAL A 93 7.951 -3.725 -0.723 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.416 -5.666 -1.266 1.00 0.00 C ATOM 0 H VAL A 93 8.422 -6.950 1.204 1.00 0.00 H new ATOM 0 HA VAL A 93 6.152 -5.577 0.006 1.00 0.00 H new ATOM 0 HB VAL A 93 7.474 -5.329 -2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.553 -3.152 -1.428 1.00 0.00 H new ATOM 0 HG12 VAL A 93 6.928 -3.350 -0.732 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.367 -3.619 0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.941 -5.013 -1.963 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.905 -5.627 -0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.437 -6.689 -1.642 1.00 0.00 H new ATOM 205 N LEU A 94 6.045 -7.525 -1.796 1.00 0.00 N ATOM 206 CA LEU A 94 5.925 -8.714 -2.641 1.00 0.00 C ATOM 207 C LEU A 94 6.949 -8.609 -3.778 1.00 0.00 C ATOM 208 O LEU A 94 7.079 -7.543 -4.381 1.00 0.00 O ATOM 209 CB LEU A 94 4.514 -8.784 -3.243 1.00 0.00 C ATOM 210 CG LEU A 94 3.355 -8.855 -2.235 1.00 0.00 C ATOM 211 CD1 LEU A 94 2.034 -8.880 -3.005 1.00 0.00 C ATOM 212 CD2 LEU A 94 3.430 -10.107 -1.359 1.00 0.00 C ATOM 0 H LEU A 94 5.410 -6.770 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 94 6.106 -9.609 -2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.366 -7.909 -3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.460 -9.659 -3.891 1.00 0.00 H new ATOM 0 HG LEU A 94 3.423 -7.982 -1.586 1.00 0.00 H new ATOM 0 HD11 LEU A 94 1.203 -8.930 -2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 94 1.946 -7.975 -3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 94 2.010 -9.753 -3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 94 2.592 -10.115 -0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 94 3.386 -10.995 -1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.366 -10.105 -0.800 1.00 0.00 H new ATOM 224 N ALA A 95 7.642 -9.696 -4.112 1.00 0.00 N ATOM 225 CA ALA A 95 8.570 -9.734 -5.242 1.00 0.00 C ATOM 226 C ALA A 95 8.679 -11.140 -5.865 1.00 0.00 C ATOM 227 O ALA A 95 8.452 -12.154 -5.200 1.00 0.00 O ATOM 228 CB ALA A 95 9.925 -9.193 -4.770 1.00 0.00 C ATOM 0 H ALA A 95 7.576 -10.579 -3.605 1.00 0.00 H new ATOM 0 HA ALA A 95 8.190 -9.101 -6.044 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.633 -9.213 -5.598 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.805 -8.168 -4.419 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.301 -9.813 -3.957 1.00 0.00 H new ATOM 234 N ARG A 96 8.995 -11.201 -7.164 1.00 0.00 N ATOM 235 CA ARG A 96 9.090 -12.447 -7.952 1.00 0.00 C ATOM 236 C ARG A 96 10.475 -13.100 -7.810 1.00 0.00 C ATOM 237 O ARG A 96 11.470 -12.392 -7.646 1.00 0.00 O ATOM 238 CB ARG A 96 8.775 -12.107 -9.421 1.00 0.00 C ATOM 239 CG ARG A 96 8.296 -13.330 -10.216 1.00 0.00 C ATOM 240 CD ARG A 96 7.971 -12.982 -11.674 1.00 0.00 C ATOM 241 NE ARG A 96 9.185 -12.662 -12.452 1.00 0.00 N ATOM 242 CZ ARG A 96 9.250 -12.457 -13.756 1.00 0.00 C ATOM 243 NH1 ARG A 96 8.192 -12.476 -14.517 1.00 0.00 N ATOM 244 NH2 ARG A 96 10.397 -12.229 -14.328 1.00 0.00 N ATOM 0 H ARG A 96 9.198 -10.367 -7.715 1.00 0.00 H new ATOM 0 HA ARG A 96 8.370 -13.175 -7.578 1.00 0.00 H new ATOM 0 HB2 ARG A 96 8.009 -11.332 -9.455 1.00 0.00 H new ATOM 0 HB3 ARG A 96 9.666 -11.696 -9.895 1.00 0.00 H new ATOM 0 HG2 ARG A 96 9.066 -14.102 -10.191 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.410 -13.748 -9.738 1.00 0.00 H new ATOM 0 HD2 ARG A 96 7.453 -13.820 -12.140 1.00 0.00 H new ATOM 0 HD3 ARG A 96 7.289 -12.132 -11.700 1.00 0.00 H new ATOM 0 HE ARG A 96 10.059 -12.592 -11.932 1.00 0.00 H new ATOM 0 HH11 ARG A 96 7.274 -12.654 -14.110 1.00 0.00 H new ATOM 0 HH12 ARG A 96 8.282 -12.313 -15.520 1.00 0.00 H new ATOM 0 HH21 ARG A 96 11.250 -12.208 -13.769 1.00 0.00 H new ATOM 0 HH22 ARG A 96 10.442 -12.071 -15.335 1.00 0.00 H new ATOM 258 N TRP A 97 10.557 -14.434 -7.911 1.00 0.00 N ATOM 259 CA TRP A 97 11.837 -15.164 -7.800 1.00 0.00 C ATOM 260 C TRP A 97 11.922 -16.494 -8.571 1.00 0.00 C ATOM 261 O TRP A 97 12.959 -16.769 -9.182 1.00 0.00 O ATOM 262 CB TRP A 97 12.134 -15.417 -6.314 1.00 0.00 C ATOM 263 CG TRP A 97 13.573 -15.656 -5.974 1.00 0.00 C ATOM 264 CD1 TRP A 97 14.180 -16.859 -5.852 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.595 -14.663 -5.651 1.00 0.00 C ATOM 266 NE1 TRP A 97 15.493 -16.681 -5.458 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.789 -15.346 -5.271 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.624 -13.253 -5.619 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.926 -14.663 -4.815 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.747 -12.561 -5.126 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.881 -13.267 -4.691 1.00 0.00 C ATOM 0 H TRP A 97 9.749 -15.036 -8.070 1.00 0.00 H new ATOM 0 HA TRP A 97 12.580 -14.521 -8.271 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.781 -14.560 -5.740 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.554 -16.280 -5.988 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.710 -17.814 -6.035 1.00 0.00 H new ATOM 0 HE1 TRP A 97 16.160 -17.441 -5.322 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.772 -12.696 -5.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.825 -15.206 -4.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 15.736 -11.482 -5.082 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.717 -12.735 -4.262 1.00 0.00 H new ATOM 282 N THR A 98 10.852 -17.302 -8.588 1.00 0.00 N ATOM 283 CA THR A 98 10.892 -18.696 -9.100 1.00 0.00 C ATOM 284 C THR A 98 9.741 -19.037 -10.056 1.00 0.00 C ATOM 285 O THR A 98 9.933 -19.793 -11.009 1.00 0.00 O ATOM 286 CB THR A 98 10.883 -19.706 -7.931 1.00 0.00 C ATOM 287 OG1 THR A 98 11.776 -19.319 -6.906 1.00 0.00 O ATOM 288 CG2 THR A 98 11.310 -21.115 -8.347 1.00 0.00 C ATOM 0 H THR A 98 9.933 -17.017 -8.250 1.00 0.00 H new ATOM 0 HA THR A 98 11.820 -18.770 -9.667 1.00 0.00 H new ATOM 0 HB THR A 98 9.848 -19.713 -7.589 1.00 0.00 H new ATOM 0 HG1 THR A 98 11.746 -19.977 -6.180 1.00 0.00 H new ATOM 0 HG21 THR A 98 11.282 -21.775 -7.480 1.00 0.00 H new ATOM 0 HG22 THR A 98 10.629 -21.491 -9.111 1.00 0.00 H new ATOM 0 HG23 THR A 98 12.323 -21.085 -8.747 1.00 0.00 H new ATOM 296 N ASP A 99 8.561 -18.449 -9.853 1.00 0.00 N ATOM 297 CA ASP A 99 7.343 -18.648 -10.654 1.00 0.00 C ATOM 298 C ASP A 99 6.544 -17.332 -10.760 1.00 0.00 C ATOM 299 O ASP A 99 6.927 -16.310 -10.185 1.00 0.00 O ATOM 300 CB ASP A 99 6.487 -19.757 -10.011 1.00 0.00 C ATOM 301 CG ASP A 99 7.083 -21.162 -10.192 1.00 0.00 C ATOM 302 OD1 ASP A 99 7.001 -21.706 -11.320 1.00 0.00 O ATOM 303 OD2 ASP A 99 7.579 -21.747 -9.199 1.00 0.00 O ATOM 0 H ASP A 99 8.417 -17.788 -9.089 1.00 0.00 H new ATOM 0 HA ASP A 99 7.620 -18.952 -11.663 1.00 0.00 H new ATOM 0 HB2 ASP A 99 6.376 -19.551 -8.946 1.00 0.00 H new ATOM 0 HB3 ASP A 99 5.488 -19.734 -10.446 1.00 0.00 H new ATOM 308 N CYS A 100 5.417 -17.343 -11.480 1.00 0.00 N ATOM 309 CA CYS A 100 4.532 -16.178 -11.646 1.00 0.00 C ATOM 310 C CYS A 100 3.929 -15.646 -10.325 1.00 0.00 C ATOM 311 O CYS A 100 3.541 -14.476 -10.257 1.00 0.00 O ATOM 312 CB CYS A 100 3.415 -16.544 -12.636 1.00 0.00 C ATOM 313 SG CYS A 100 4.122 -16.984 -14.254 1.00 0.00 S ATOM 0 H CYS A 100 5.086 -18.173 -11.973 1.00 0.00 H new ATOM 0 HA CYS A 100 5.145 -15.363 -12.030 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.834 -17.380 -12.246 1.00 0.00 H new ATOM 0 HB3 CYS A 100 2.729 -15.704 -12.748 1.00 0.00 H new ATOM 0 HG CYS A 100 3.164 -17.292 -15.077 1.00 0.00 H new ATOM 319 N ARG A 101 3.855 -16.481 -9.276 1.00 0.00 N ATOM 320 CA ARG A 101 3.484 -16.077 -7.908 1.00 0.00 C ATOM 321 C ARG A 101 4.617 -15.286 -7.239 1.00 0.00 C ATOM 322 O ARG A 101 5.737 -15.782 -7.101 1.00 0.00 O ATOM 323 CB ARG A 101 3.057 -17.281 -7.034 1.00 0.00 C ATOM 324 CG ARG A 101 3.877 -18.582 -7.157 1.00 0.00 C ATOM 325 CD ARG A 101 3.343 -19.573 -8.209 1.00 0.00 C ATOM 326 NE ARG A 101 2.029 -20.135 -7.833 1.00 0.00 N ATOM 327 CZ ARG A 101 1.792 -21.170 -7.042 1.00 0.00 C ATOM 328 NH1 ARG A 101 2.746 -21.855 -6.475 1.00 0.00 N ATOM 329 NH2 ARG A 101 0.568 -21.540 -6.797 1.00 0.00 N ATOM 0 H ARG A 101 4.056 -17.478 -9.356 1.00 0.00 H new ATOM 0 HA ARG A 101 2.616 -15.424 -7.996 1.00 0.00 H new ATOM 0 HB2 ARG A 101 3.084 -16.965 -5.991 1.00 0.00 H new ATOM 0 HB3 ARG A 101 2.019 -17.515 -7.270 1.00 0.00 H new ATOM 0 HG2 ARG A 101 4.907 -18.326 -7.406 1.00 0.00 H new ATOM 0 HG3 ARG A 101 3.898 -19.077 -6.186 1.00 0.00 H new ATOM 0 HD2 ARG A 101 3.258 -19.068 -9.171 1.00 0.00 H new ATOM 0 HD3 ARG A 101 4.059 -20.384 -8.338 1.00 0.00 H new ATOM 0 HE ARG A 101 1.210 -19.672 -8.228 1.00 0.00 H new ATOM 0 HH11 ARG A 101 3.721 -21.600 -6.634 1.00 0.00 H new ATOM 0 HH12 ARG A 101 2.517 -22.646 -5.873 1.00 0.00 H new ATOM 0 HH21 ARG A 101 -0.212 -21.032 -7.215 1.00 0.00 H new ATOM 0 HH22 ARG A 101 0.389 -22.338 -6.187 1.00 0.00 H new ATOM 343 N TYR A 102 4.313 -14.065 -6.803 1.00 0.00 N ATOM 344 CA TYR A 102 5.193 -13.254 -5.952 1.00 0.00 C ATOM 345 C TYR A 102 5.270 -13.842 -4.529 1.00 0.00 C ATOM 346 O TYR A 102 4.329 -14.495 -4.065 1.00 0.00 O ATOM 347 CB TYR A 102 4.675 -11.806 -5.897 1.00 0.00 C ATOM 348 CG TYR A 102 4.401 -11.168 -7.249 1.00 0.00 C ATOM 349 CD1 TYR A 102 5.431 -10.503 -7.943 1.00 0.00 C ATOM 350 CD2 TYR A 102 3.117 -11.260 -7.823 1.00 0.00 C ATOM 351 CE1 TYR A 102 5.189 -9.961 -9.221 1.00 0.00 C ATOM 352 CE2 TYR A 102 2.873 -10.730 -9.105 1.00 0.00 C ATOM 353 CZ TYR A 102 3.914 -10.091 -9.812 1.00 0.00 C ATOM 354 OH TYR A 102 3.689 -9.588 -11.056 1.00 0.00 O ATOM 0 H TYR A 102 3.435 -13.600 -7.033 1.00 0.00 H new ATOM 0 HA TYR A 102 6.195 -13.262 -6.381 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.756 -11.787 -5.311 1.00 0.00 H new ATOM 0 HB3 TYR A 102 5.405 -11.195 -5.366 1.00 0.00 H new ATOM 0 HD1 TYR A 102 6.409 -10.408 -7.494 1.00 0.00 H new ATOM 0 HD2 TYR A 102 2.317 -11.739 -7.278 1.00 0.00 H new ATOM 0 HE1 TYR A 102 5.979 -9.446 -9.748 1.00 0.00 H new ATOM 0 HE2 TYR A 102 1.891 -10.812 -9.546 1.00 0.00 H new ATOM 0 HH TYR A 102 2.760 -9.762 -11.316 1.00 0.00 H new ATOM 364 N TYR A 103 6.354 -13.553 -3.810 1.00 0.00 N ATOM 365 CA TYR A 103 6.604 -13.994 -2.431 1.00 0.00 C ATOM 366 C TYR A 103 6.997 -12.797 -1.542 1.00 0.00 C ATOM 367 O TYR A 103 7.482 -11.788 -2.069 1.00 0.00 O ATOM 368 CB TYR A 103 7.732 -15.046 -2.416 1.00 0.00 C ATOM 369 CG TYR A 103 7.662 -16.153 -3.456 1.00 0.00 C ATOM 370 CD1 TYR A 103 6.481 -16.905 -3.627 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.795 -16.444 -4.243 1.00 0.00 C ATOM 372 CE1 TYR A 103 6.421 -17.920 -4.602 1.00 0.00 C ATOM 373 CE2 TYR A 103 8.745 -17.470 -5.206 1.00 0.00 C ATOM 374 CZ TYR A 103 7.557 -18.205 -5.393 1.00 0.00 C ATOM 375 OH TYR A 103 7.524 -19.196 -6.323 1.00 0.00 O ATOM 0 H TYR A 103 7.114 -12.984 -4.183 1.00 0.00 H new ATOM 0 HA TYR A 103 5.689 -14.436 -2.036 1.00 0.00 H new ATOM 0 HB2 TYR A 103 8.682 -14.525 -2.540 1.00 0.00 H new ATOM 0 HB3 TYR A 103 7.749 -15.509 -1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 103 5.620 -16.702 -3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 103 9.705 -15.878 -4.107 1.00 0.00 H new ATOM 0 HE1 TYR A 103 5.508 -18.479 -4.745 1.00 0.00 H new ATOM 0 HE2 TYR A 103 9.618 -17.694 -5.802 1.00 0.00 H new ATOM 0 HH TYR A 103 7.857 -18.853 -7.179 1.00 0.00 H new ATOM 385 N PRO A 104 6.826 -12.871 -0.207 1.00 0.00 N ATOM 386 CA PRO A 104 7.266 -11.809 0.692 1.00 0.00 C ATOM 387 C PRO A 104 8.799 -11.699 0.729 1.00 0.00 C ATOM 388 O PRO A 104 9.521 -12.693 0.859 1.00 0.00 O ATOM 389 CB PRO A 104 6.674 -12.151 2.062 1.00 0.00 C ATOM 390 CG PRO A 104 6.509 -13.669 2.013 1.00 0.00 C ATOM 391 CD PRO A 104 6.181 -13.939 0.545 1.00 0.00 C ATOM 0 HA PRO A 104 6.922 -10.831 0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.336 -11.846 2.872 1.00 0.00 H new ATOM 0 HB3 PRO A 104 5.720 -11.649 2.223 1.00 0.00 H new ATOM 0 HG2 PRO A 104 7.419 -14.183 2.323 1.00 0.00 H new ATOM 0 HG3 PRO A 104 5.711 -14.008 2.673 1.00 0.00 H new ATOM 0 HD2 PRO A 104 6.552 -14.916 0.234 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.104 -13.940 0.378 1.00 0.00 H new ATOM 399 N ALA A 105 9.286 -10.463 0.656 1.00 0.00 N ATOM 400 CA ALA A 105 10.691 -10.074 0.715 1.00 0.00 C ATOM 401 C ALA A 105 10.840 -8.735 1.463 1.00 0.00 C ATOM 402 O ALA A 105 9.847 -8.084 1.797 1.00 0.00 O ATOM 403 CB ALA A 105 11.222 -9.987 -0.726 1.00 0.00 C ATOM 0 H ALA A 105 8.671 -9.657 0.547 1.00 0.00 H new ATOM 0 HA ALA A 105 11.274 -10.812 1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.273 -9.697 -0.710 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.121 -10.958 -1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.649 -9.244 -1.281 1.00 0.00 H new ATOM 409 N LYS A 106 12.080 -8.303 1.706 1.00 0.00 N ATOM 410 CA LYS A 106 12.429 -7.068 2.421 1.00 0.00 C ATOM 411 C LYS A 106 13.393 -6.230 1.582 1.00 0.00 C ATOM 412 O LYS A 106 14.354 -6.769 1.029 1.00 0.00 O ATOM 413 CB LYS A 106 13.052 -7.449 3.776 1.00 0.00 C ATOM 414 CG LYS A 106 13.227 -6.242 4.719 1.00 0.00 C ATOM 415 CD LYS A 106 14.288 -6.482 5.802 1.00 0.00 C ATOM 416 CE LYS A 106 15.680 -6.480 5.159 1.00 0.00 C ATOM 417 NZ LYS A 106 16.773 -6.597 6.153 1.00 0.00 N ATOM 0 H LYS A 106 12.902 -8.823 1.399 1.00 0.00 H new ATOM 0 HA LYS A 106 11.538 -6.465 2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.423 -8.195 4.262 1.00 0.00 H new ATOM 0 HB3 LYS A 106 14.023 -7.914 3.605 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.505 -5.366 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 106 12.273 -6.017 5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 106 14.227 -5.706 6.565 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.107 -7.434 6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 106 15.749 -7.306 4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 106 15.810 -5.560 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 17.687 -6.438 5.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 16.639 -5.887 6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 16.760 -7.548 6.573 1.00 0.00 H new ATOM 431 N ILE A 107 13.157 -4.923 1.485 1.00 0.00 N ATOM 432 CA ILE A 107 14.052 -3.997 0.772 1.00 0.00 C ATOM 433 C ILE A 107 15.342 -3.787 1.579 1.00 0.00 C ATOM 434 O ILE A 107 15.302 -3.327 2.720 1.00 0.00 O ATOM 435 CB ILE A 107 13.340 -2.659 0.457 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.068 -2.924 -0.385 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.303 -1.713 -0.283 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.381 -1.667 -0.931 1.00 0.00 C ATOM 0 H ILE A 107 12.341 -4.470 1.897 1.00 0.00 H new ATOM 0 HA ILE A 107 14.323 -4.439 -0.187 1.00 0.00 H new ATOM 0 HB ILE A 107 13.040 -2.181 1.390 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.333 -3.569 -1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.353 -3.474 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.795 -0.774 -0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.174 -1.517 0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.624 -2.177 -1.216 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.501 -1.954 -1.507 1.00 0.00 H new ATOM 0 HD12 ILE A 107 11.079 -1.028 -0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 107 12.074 -1.124 -1.574 1.00 0.00 H new ATOM 450 N GLU A 108 16.490 -4.093 0.977 1.00 0.00 N ATOM 451 CA GLU A 108 17.822 -3.779 1.514 1.00 0.00 C ATOM 452 C GLU A 108 18.293 -2.374 1.094 1.00 0.00 C ATOM 453 O GLU A 108 18.911 -1.672 1.898 1.00 0.00 O ATOM 454 CB GLU A 108 18.837 -4.818 1.005 1.00 0.00 C ATOM 455 CG GLU A 108 18.748 -6.165 1.735 1.00 0.00 C ATOM 456 CD GLU A 108 19.370 -6.085 3.143 1.00 0.00 C ATOM 457 OE1 GLU A 108 20.621 -6.061 3.256 1.00 0.00 O ATOM 458 OE2 GLU A 108 18.617 -6.026 4.144 1.00 0.00 O ATOM 0 H GLU A 108 16.525 -4.578 0.080 1.00 0.00 H new ATOM 0 HA GLU A 108 17.756 -3.805 2.602 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.677 -4.980 -0.061 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.844 -4.417 1.119 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.704 -6.469 1.814 1.00 0.00 H new ATOM 0 HG3 GLU A 108 19.260 -6.931 1.152 1.00 0.00 H new ATOM 465 N ALA A 109 17.987 -1.951 -0.140 1.00 0.00 N ATOM 466 CA ALA A 109 18.312 -0.621 -0.669 1.00 0.00 C ATOM 467 C ALA A 109 17.415 -0.208 -1.855 1.00 0.00 C ATOM 468 O ALA A 109 16.805 -1.047 -2.521 1.00 0.00 O ATOM 469 CB ALA A 109 19.789 -0.593 -1.091 1.00 0.00 C ATOM 0 H ALA A 109 17.495 -2.538 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 109 18.127 0.101 0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.036 0.393 -1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.418 -0.807 -0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 109 19.962 -1.345 -1.861 1.00 0.00 H new ATOM 475 N ILE A 110 17.388 1.097 -2.149 1.00 0.00 N ATOM 476 CA ILE A 110 16.547 1.733 -3.177 1.00 0.00 C ATOM 477 C ILE A 110 17.432 2.583 -4.100 1.00 0.00 C ATOM 478 O ILE A 110 18.246 3.381 -3.627 1.00 0.00 O ATOM 479 CB ILE A 110 15.435 2.586 -2.509 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.505 1.687 -1.659 1.00 0.00 C ATOM 481 CG2 ILE A 110 14.639 3.373 -3.568 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.378 2.414 -0.916 1.00 0.00 C ATOM 0 H ILE A 110 17.976 1.770 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 110 16.055 0.968 -3.778 1.00 0.00 H new ATOM 0 HB ILE A 110 15.904 3.311 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.060 0.936 -2.311 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.113 1.154 -0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 110 13.865 3.963 -3.077 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.312 4.037 -4.111 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.175 2.676 -4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 110 12.788 1.691 -0.353 1.00 0.00 H new ATOM 0 HD12 ILE A 110 13.807 3.145 -0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 110 12.737 2.923 -1.636 1.00 0.00 H new ATOM 566 N PHE A 116 16.079 -2.047 -7.144 1.00 0.00 N ATOM 567 CA PHE A 116 15.779 -2.310 -5.735 1.00 0.00 C ATOM 568 C PHE A 116 16.552 -3.547 -5.268 1.00 0.00 C ATOM 569 O PHE A 116 16.283 -4.660 -5.730 1.00 0.00 O ATOM 570 CB PHE A 116 14.268 -2.518 -5.572 1.00 0.00 C ATOM 571 CG PHE A 116 13.441 -1.282 -5.868 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.055 -0.980 -7.189 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.084 -0.413 -4.821 1.00 0.00 C ATOM 574 CE1 PHE A 116 12.334 0.196 -7.461 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.353 0.757 -5.091 1.00 0.00 C ATOM 576 CZ PHE A 116 11.981 1.065 -6.413 1.00 0.00 C ATOM 0 HA PHE A 116 16.085 -1.462 -5.123 1.00 0.00 H new ATOM 0 HB2 PHE A 116 13.949 -3.323 -6.233 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.064 -2.844 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 116 13.313 -1.653 -7.994 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.372 -0.645 -3.807 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.051 0.432 -8.476 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.077 1.420 -4.284 1.00 0.00 H new ATOM 0 HZ PHE A 116 11.425 1.967 -6.622 1.00 0.00 H new ATOM 586 N THR A 117 17.524 -3.368 -4.373 1.00 0.00 N ATOM 587 CA THR A 117 18.200 -4.483 -3.689 1.00 0.00 C ATOM 588 C THR A 117 17.249 -5.073 -2.646 1.00 0.00 C ATOM 589 O THR A 117 16.661 -4.333 -1.854 1.00 0.00 O ATOM 590 CB THR A 117 19.499 -4.033 -3.001 1.00 0.00 C ATOM 591 OG1 THR A 117 20.265 -3.198 -3.848 1.00 0.00 O ATOM 592 CG2 THR A 117 20.391 -5.217 -2.626 1.00 0.00 C ATOM 0 H THR A 117 17.869 -2.448 -4.098 1.00 0.00 H new ATOM 0 HA THR A 117 18.465 -5.230 -4.437 1.00 0.00 H new ATOM 0 HB THR A 117 19.186 -3.499 -2.104 1.00 0.00 H new ATOM 0 HG1 THR A 117 21.084 -2.925 -3.385 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.297 -4.851 -2.143 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.855 -5.874 -1.942 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.658 -5.771 -3.526 1.00 0.00 H new ATOM 600 N VAL A 118 17.091 -6.396 -2.628 1.00 0.00 N ATOM 601 CA VAL A 118 16.076 -7.103 -1.830 1.00 0.00 C ATOM 602 C VAL A 118 16.620 -8.401 -1.230 1.00 0.00 C ATOM 603 O VAL A 118 17.466 -9.074 -1.822 1.00 0.00 O ATOM 604 CB VAL A 118 14.807 -7.413 -2.659 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.990 -6.148 -2.951 1.00 0.00 C ATOM 606 CG2 VAL A 118 15.100 -8.115 -3.993 1.00 0.00 C ATOM 0 H VAL A 118 17.676 -7.025 -3.178 1.00 0.00 H new ATOM 0 HA VAL A 118 15.809 -6.429 -1.016 1.00 0.00 H new ATOM 0 HB VAL A 118 14.233 -8.094 -2.031 1.00 0.00 H new ATOM 0 HG11 VAL A 118 13.108 -6.411 -3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.680 -5.690 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.601 -5.442 -3.514 1.00 0.00 H new ATOM 0 HG21 VAL A 118 14.164 -8.301 -4.520 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.741 -7.480 -4.605 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.603 -9.063 -3.802 1.00 0.00 H new ATOM 616 N GLN A 119 16.082 -8.771 -0.068 1.00 0.00 N ATOM 617 CA GLN A 119 16.374 -10.004 0.661 1.00 0.00 C ATOM 618 C GLN A 119 15.081 -10.809 0.837 1.00 0.00 C ATOM 619 O GLN A 119 14.078 -10.285 1.323 1.00 0.00 O ATOM 620 CB GLN A 119 17.009 -9.651 2.018 1.00 0.00 C ATOM 621 CG GLN A 119 17.370 -10.903 2.838 1.00 0.00 C ATOM 622 CD GLN A 119 18.027 -10.564 4.176 1.00 0.00 C ATOM 623 OE1 GLN A 119 18.961 -9.778 4.272 1.00 0.00 O ATOM 624 NE2 GLN A 119 17.565 -11.139 5.267 1.00 0.00 N ATOM 0 H GLN A 119 15.397 -8.189 0.414 1.00 0.00 H new ATOM 0 HA GLN A 119 17.081 -10.618 0.103 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.907 -9.056 1.852 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.318 -9.032 2.590 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.467 -11.486 3.019 1.00 0.00 H new ATOM 0 HG3 GLN A 119 18.044 -11.531 2.256 1.00 0.00 H new ATOM 0 HE21 GLN A 119 16.788 -11.796 5.207 1.00 0.00 H new ATOM 0 HE22 GLN A 119 17.985 -10.927 6.172 1.00 0.00 H new ATOM 633 N PHE A 120 15.100 -12.085 0.454 1.00 0.00 N ATOM 634 CA PHE A 120 13.951 -12.992 0.585 1.00 0.00 C ATOM 635 C PHE A 120 14.008 -13.787 1.900 1.00 0.00 C ATOM 636 O PHE A 120 15.027 -13.799 2.596 1.00 0.00 O ATOM 637 CB PHE A 120 13.873 -13.896 -0.656 1.00 0.00 C ATOM 638 CG PHE A 120 13.156 -13.246 -1.829 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.690 -12.099 -2.450 1.00 0.00 C ATOM 640 CD2 PHE A 120 11.933 -13.777 -2.291 1.00 0.00 C ATOM 641 CE1 PHE A 120 13.012 -11.490 -3.520 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.269 -13.179 -3.378 1.00 0.00 C ATOM 643 CZ PHE A 120 11.817 -12.048 -3.999 1.00 0.00 C ATOM 0 H PHE A 120 15.920 -12.527 0.039 1.00 0.00 H new ATOM 0 HA PHE A 120 13.032 -12.408 0.634 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.883 -14.169 -0.962 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.359 -14.820 -0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 120 14.625 -11.686 -2.102 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.506 -14.644 -1.809 1.00 0.00 H new ATOM 0 HE1 PHE A 120 13.410 -10.594 -3.973 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.337 -13.592 -3.734 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.318 -11.605 -4.848 1.00 0.00 H new ATOM 653 N TYR A 121 12.909 -14.461 2.252 1.00 0.00 N ATOM 654 CA TYR A 121 12.757 -15.219 3.504 1.00 0.00 C ATOM 655 C TYR A 121 13.778 -16.364 3.700 1.00 0.00 C ATOM 656 O TYR A 121 14.028 -16.776 4.835 1.00 0.00 O ATOM 657 CB TYR A 121 11.311 -15.727 3.615 1.00 0.00 C ATOM 658 CG TYR A 121 10.890 -16.724 2.546 1.00 0.00 C ATOM 659 CD1 TYR A 121 11.093 -18.103 2.751 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.292 -16.272 1.351 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.706 -19.029 1.763 1.00 0.00 C ATOM 662 CE2 TYR A 121 9.912 -17.195 0.357 1.00 0.00 C ATOM 663 CZ TYR A 121 10.118 -18.578 0.561 1.00 0.00 C ATOM 664 OH TYR A 121 9.738 -19.476 -0.388 1.00 0.00 O ATOM 0 H TYR A 121 12.078 -14.497 1.662 1.00 0.00 H new ATOM 0 HA TYR A 121 12.978 -14.527 4.316 1.00 0.00 H new ATOM 0 HB2 TYR A 121 11.180 -16.190 4.593 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.638 -14.870 3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 121 11.546 -18.451 3.668 1.00 0.00 H new ATOM 0 HD2 TYR A 121 10.125 -15.216 1.198 1.00 0.00 H new ATOM 0 HE1 TYR A 121 10.859 -20.086 1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 121 9.463 -16.846 -0.561 1.00 0.00 H new ATOM 0 HH TYR A 121 9.350 -19.000 -1.152 1.00 0.00 H new ATOM 674 N ASP A 122 14.409 -16.852 2.625 1.00 0.00 N ATOM 675 CA ASP A 122 15.532 -17.807 2.676 1.00 0.00 C ATOM 676 C ASP A 122 16.867 -17.184 3.151 1.00 0.00 C ATOM 677 O ASP A 122 17.813 -17.913 3.462 1.00 0.00 O ATOM 678 CB ASP A 122 15.730 -18.431 1.285 1.00 0.00 C ATOM 679 CG ASP A 122 14.585 -19.375 0.888 1.00 0.00 C ATOM 680 OD1 ASP A 122 14.397 -20.416 1.564 1.00 0.00 O ATOM 681 OD2 ASP A 122 13.903 -19.102 -0.128 1.00 0.00 O ATOM 0 H ASP A 122 14.151 -16.591 1.673 1.00 0.00 H new ATOM 0 HA ASP A 122 15.263 -18.561 3.416 1.00 0.00 H new ATOM 0 HB2 ASP A 122 15.813 -17.636 0.544 1.00 0.00 H new ATOM 0 HB3 ASP A 122 16.671 -18.981 1.269 1.00 0.00 H new ATOM 686 N GLY A 123 16.971 -15.850 3.190 1.00 0.00 N ATOM 687 CA GLY A 123 18.172 -15.088 3.568 1.00 0.00 C ATOM 688 C GLY A 123 19.035 -14.627 2.382 1.00 0.00 C ATOM 689 O GLY A 123 19.929 -13.796 2.559 1.00 0.00 O ATOM 0 H GLY A 123 16.187 -15.244 2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.866 -14.212 4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.784 -15.703 4.229 1.00 0.00 H new ATOM 693 N VAL A 124 18.776 -15.149 1.177 1.00 0.00 N ATOM 694 CA VAL A 124 19.437 -14.766 -0.087 1.00 0.00 C ATOM 695 C VAL A 124 19.156 -13.303 -0.473 1.00 0.00 C ATOM 696 O VAL A 124 18.081 -12.775 -0.177 1.00 0.00 O ATOM 697 CB VAL A 124 19.023 -15.752 -1.202 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.531 -15.683 -1.557 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.856 -15.580 -2.477 1.00 0.00 C ATOM 0 H VAL A 124 18.075 -15.878 1.045 1.00 0.00 H new ATOM 0 HA VAL A 124 20.516 -14.830 0.053 1.00 0.00 H new ATOM 0 HB VAL A 124 19.222 -16.737 -0.779 1.00 0.00 H new ATOM 0 HG11 VAL A 124 17.311 -16.402 -2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.936 -15.919 -0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 124 17.285 -14.679 -1.902 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.524 -16.297 -3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.729 -14.568 -2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.908 -15.753 -2.250 1.00 0.00 H new ATOM 709 N ILE A 125 20.113 -12.657 -1.157 1.00 0.00 N ATOM 710 CA ILE A 125 20.069 -11.235 -1.549 1.00 0.00 C ATOM 711 C ILE A 125 20.430 -11.081 -3.036 1.00 0.00 C ATOM 712 O ILE A 125 21.458 -11.594 -3.489 1.00 0.00 O ATOM 713 CB ILE A 125 21.016 -10.374 -0.668 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.739 -10.586 0.839 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.886 -8.880 -1.033 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.629 -9.769 1.783 1.00 0.00 C ATOM 0 H ILE A 125 20.967 -13.123 -1.463 1.00 0.00 H new ATOM 0 HA ILE A 125 19.052 -10.875 -1.393 1.00 0.00 H new ATOM 0 HB ILE A 125 22.037 -10.698 -0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 125 19.697 -10.337 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 125 20.864 -11.644 1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.557 -8.293 -0.406 1.00 0.00 H new ATOM 0 HG22 ILE A 125 21.151 -8.737 -2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.859 -8.554 -0.871 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.359 -9.986 2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 125 22.674 -10.033 1.618 1.00 0.00 H new ATOM 0 HD13 ILE A 125 21.488 -8.706 1.587 1.00 0.00 H new ATOM 728 N ARG A 126 19.596 -10.343 -3.779 1.00 0.00 N ATOM 729 CA ARG A 126 19.772 -9.933 -5.192 1.00 0.00 C ATOM 730 C ARG A 126 19.165 -8.533 -5.405 1.00 0.00 C ATOM 731 O ARG A 126 18.790 -7.863 -4.442 1.00 0.00 O ATOM 732 CB ARG A 126 19.128 -10.982 -6.138 1.00 0.00 C ATOM 733 CG ARG A 126 19.820 -12.358 -6.201 1.00 0.00 C ATOM 734 CD ARG A 126 21.237 -12.323 -6.790 1.00 0.00 C ATOM 735 NE ARG A 126 21.234 -11.933 -8.215 1.00 0.00 N ATOM 736 CZ ARG A 126 22.293 -11.707 -8.972 1.00 0.00 C ATOM 737 NH1 ARG A 126 23.510 -11.799 -8.513 1.00 0.00 N ATOM 738 NH2 ARG A 126 22.147 -11.382 -10.225 1.00 0.00 N ATOM 0 H ARG A 126 18.721 -9.990 -3.391 1.00 0.00 H new ATOM 0 HA ARG A 126 20.835 -9.883 -5.428 1.00 0.00 H new ATOM 0 HB2 ARG A 126 18.094 -11.133 -5.829 1.00 0.00 H new ATOM 0 HB3 ARG A 126 19.102 -10.565 -7.145 1.00 0.00 H new ATOM 0 HG2 ARG A 126 19.867 -12.775 -5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 126 19.207 -13.033 -6.798 1.00 0.00 H new ATOM 0 HD2 ARG A 126 21.848 -11.621 -6.223 1.00 0.00 H new ATOM 0 HD3 ARG A 126 21.698 -13.305 -6.684 1.00 0.00 H new ATOM 0 HE ARG A 126 20.322 -11.828 -8.659 1.00 0.00 H new ATOM 0 HH11 ARG A 126 23.670 -12.053 -7.538 1.00 0.00 H new ATOM 0 HH12 ARG A 126 24.302 -11.617 -9.129 1.00 0.00 H new ATOM 0 HH21 ARG A 126 21.212 -11.301 -10.625 1.00 0.00 H new ATOM 0 HH22 ARG A 126 22.967 -11.208 -10.806 1.00 0.00 H new ATOM 752 N CYS A 127 19.043 -8.084 -6.653 1.00 0.00 N ATOM 753 CA CYS A 127 18.329 -6.857 -7.027 1.00 0.00 C ATOM 754 C CYS A 127 17.323 -7.105 -8.164 1.00 0.00 C ATOM 755 O CYS A 127 17.517 -7.994 -8.999 1.00 0.00 O ATOM 756 CB CYS A 127 19.342 -5.750 -7.371 1.00 0.00 C ATOM 757 SG CYS A 127 20.447 -6.258 -8.724 1.00 0.00 S ATOM 0 H CYS A 127 19.446 -8.572 -7.453 1.00 0.00 H new ATOM 0 HA CYS A 127 17.738 -6.522 -6.174 1.00 0.00 H new ATOM 0 HB2 CYS A 127 18.809 -4.843 -7.656 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.933 -5.508 -6.488 1.00 0.00 H new ATOM 0 HG CYS A 127 21.283 -5.298 -8.985 1.00 0.00 H new ATOM 763 N LEU A 128 16.252 -6.309 -8.196 1.00 0.00 N ATOM 764 CA LEU A 128 15.116 -6.454 -9.115 1.00 0.00 C ATOM 765 C LEU A 128 14.624 -5.098 -9.650 1.00 0.00 C ATOM 766 O LEU A 128 14.856 -4.039 -9.054 1.00 0.00 O ATOM 767 CB LEU A 128 13.961 -7.178 -8.383 1.00 0.00 C ATOM 768 CG LEU A 128 14.170 -8.673 -8.085 1.00 0.00 C ATOM 769 CD1 LEU A 128 12.970 -9.194 -7.293 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.292 -9.520 -9.355 1.00 0.00 C ATOM 0 H LEU A 128 16.146 -5.517 -7.561 1.00 0.00 H new ATOM 0 HA LEU A 128 15.450 -7.039 -9.972 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.779 -6.664 -7.439 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.057 -7.072 -8.983 1.00 0.00 H new ATOM 0 HG LEU A 128 15.101 -8.759 -7.525 1.00 0.00 H new ATOM 0 HD11 LEU A 128 13.109 -10.253 -7.077 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.884 -8.641 -6.358 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.061 -9.059 -7.879 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.438 -10.565 -9.083 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.381 -9.423 -9.946 1.00 0.00 H new ATOM 0 HD23 LEU A 128 15.144 -9.176 -9.942 1.00 0.00 H new ATOM 782 N LYS A 129 13.912 -5.153 -10.782 1.00 0.00 N ATOM 783 CA LYS A 129 13.185 -4.024 -11.385 1.00 0.00 C ATOM 784 C LYS A 129 11.809 -3.847 -10.734 1.00 0.00 C ATOM 785 O LYS A 129 11.198 -4.814 -10.276 1.00 0.00 O ATOM 786 CB LYS A 129 13.000 -4.278 -12.895 1.00 0.00 C ATOM 787 CG LYS A 129 14.328 -4.369 -13.663 1.00 0.00 C ATOM 788 CD LYS A 129 14.065 -4.597 -15.161 1.00 0.00 C ATOM 789 CE LYS A 129 15.358 -4.631 -15.988 1.00 0.00 C ATOM 790 NZ LYS A 129 16.182 -5.835 -15.708 1.00 0.00 N ATOM 0 H LYS A 129 13.822 -6.013 -11.323 1.00 0.00 H new ATOM 0 HA LYS A 129 13.767 -3.117 -11.224 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.443 -5.204 -13.035 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.397 -3.476 -13.320 1.00 0.00 H new ATOM 0 HG2 LYS A 129 14.900 -3.452 -13.523 1.00 0.00 H new ATOM 0 HG3 LYS A 129 14.931 -5.185 -13.265 1.00 0.00 H new ATOM 0 HD2 LYS A 129 13.529 -5.537 -15.293 1.00 0.00 H new ATOM 0 HD3 LYS A 129 13.418 -3.805 -15.537 1.00 0.00 H new ATOM 0 HE2 LYS A 129 15.108 -4.605 -17.049 1.00 0.00 H new ATOM 0 HE3 LYS A 129 15.944 -3.737 -15.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 17.043 -5.810 -16.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 16.446 -5.849 -14.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 15.635 -6.690 -15.935 1.00 0.00 H new ATOM 804 N ARG A 130 11.265 -2.625 -10.800 1.00 0.00 N ATOM 805 CA ARG A 130 9.882 -2.284 -10.392 1.00 0.00 C ATOM 806 C ARG A 130 8.786 -3.137 -11.053 1.00 0.00 C ATOM 807 O ARG A 130 7.721 -3.328 -10.472 1.00 0.00 O ATOM 808 CB ARG A 130 9.637 -0.786 -10.595 1.00 0.00 C ATOM 809 CG ARG A 130 9.690 -0.340 -12.063 1.00 0.00 C ATOM 810 CD ARG A 130 9.623 1.184 -12.095 1.00 0.00 C ATOM 811 NE ARG A 130 9.722 1.702 -13.474 1.00 0.00 N ATOM 812 CZ ARG A 130 10.014 2.940 -13.835 1.00 0.00 C ATOM 813 NH1 ARG A 130 10.232 3.887 -12.966 1.00 0.00 N ATOM 814 NH2 ARG A 130 10.096 3.253 -15.096 1.00 0.00 N ATOM 0 H ARG A 130 11.784 -1.818 -11.148 1.00 0.00 H new ATOM 0 HA ARG A 130 9.805 -2.529 -9.333 1.00 0.00 H new ATOM 0 HB2 ARG A 130 8.662 -0.528 -10.182 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.381 -0.226 -10.028 1.00 0.00 H new ATOM 0 HG2 ARG A 130 10.608 -0.691 -12.535 1.00 0.00 H new ATOM 0 HG3 ARG A 130 8.859 -0.770 -12.622 1.00 0.00 H new ATOM 0 HD2 ARG A 130 8.687 1.517 -11.646 1.00 0.00 H new ATOM 0 HD3 ARG A 130 10.431 1.597 -11.491 1.00 0.00 H new ATOM 0 HE ARG A 130 9.547 1.036 -14.226 1.00 0.00 H new ATOM 0 HH11 ARG A 130 10.180 3.685 -11.968 1.00 0.00 H new ATOM 0 HH12 ARG A 130 10.455 4.830 -13.285 1.00 0.00 H new ATOM 0 HH21 ARG A 130 9.935 2.542 -15.809 1.00 0.00 H new ATOM 0 HH22 ARG A 130 10.321 4.209 -15.371 1.00 0.00 H new ATOM 828 N MET A 131 9.061 -3.686 -12.241 1.00 0.00 N ATOM 829 CA MET A 131 8.196 -4.618 -12.978 1.00 0.00 C ATOM 830 C MET A 131 7.924 -5.944 -12.232 1.00 0.00 C ATOM 831 O MET A 131 6.933 -6.619 -12.516 1.00 0.00 O ATOM 832 CB MET A 131 8.861 -4.877 -14.341 1.00 0.00 C ATOM 833 CG MET A 131 7.928 -5.579 -15.329 1.00 0.00 C ATOM 834 SD MET A 131 8.627 -5.790 -16.989 1.00 0.00 S ATOM 835 CE MET A 131 7.196 -6.542 -17.812 1.00 0.00 C ATOM 0 H MET A 131 9.929 -3.485 -12.738 1.00 0.00 H new ATOM 0 HA MET A 131 7.213 -4.162 -13.092 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.188 -3.929 -14.767 1.00 0.00 H new ATOM 0 HB3 MET A 131 9.754 -5.485 -14.195 1.00 0.00 H new ATOM 0 HG2 MET A 131 7.665 -6.559 -14.930 1.00 0.00 H new ATOM 0 HG3 MET A 131 7.003 -5.008 -15.406 1.00 0.00 H new ATOM 0 HE1 MET A 131 7.441 -6.745 -18.854 1.00 0.00 H new ATOM 0 HE2 MET A 131 6.937 -7.475 -17.312 1.00 0.00 H new ATOM 0 HE3 MET A 131 6.348 -5.858 -17.765 1.00 0.00 H new ATOM 845 N HIS A 132 8.772 -6.308 -11.263 1.00 0.00 N ATOM 846 CA HIS A 132 8.778 -7.617 -10.584 1.00 0.00 C ATOM 847 C HIS A 132 8.572 -7.504 -9.063 1.00 0.00 C ATOM 848 O HIS A 132 8.868 -8.445 -8.322 1.00 0.00 O ATOM 849 CB HIS A 132 10.083 -8.352 -10.944 1.00 0.00 C ATOM 850 CG HIS A 132 10.355 -8.424 -12.430 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.517 -7.971 -13.064 1.00 0.00 N ATOM 852 CD2 HIS A 132 9.485 -8.880 -13.379 1.00 0.00 C ATOM 853 CE1 HIS A 132 11.317 -8.165 -14.380 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.106 -8.706 -14.597 1.00 0.00 N ATOM 0 H HIS A 132 9.498 -5.682 -10.916 1.00 0.00 H new ATOM 0 HA HIS A 132 7.926 -8.198 -10.937 1.00 0.00 H new ATOM 0 HB2 HIS A 132 10.918 -7.850 -10.455 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.041 -9.365 -10.543 1.00 0.00 H new ATOM 0 HD2 HIS A 132 8.503 -9.296 -13.208 1.00 0.00 H new ATOM 0 HE1 HIS A 132 12.030 -7.920 -15.154 1.00 0.00 H new ATOM 0 HE2 HIS A 132 9.714 -8.947 -15.507 1.00 0.00 H new ATOM 862 N ILE A 133 8.064 -6.354 -8.603 1.00 0.00 N ATOM 863 CA ILE A 133 7.854 -5.977 -7.195 1.00 0.00 C ATOM 864 C ILE A 133 6.470 -5.315 -7.056 1.00 0.00 C ATOM 865 O ILE A 133 6.045 -4.577 -7.948 1.00 0.00 O ATOM 866 CB ILE A 133 8.969 -5.001 -6.724 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.392 -5.570 -6.945 1.00 0.00 C ATOM 868 CG2 ILE A 133 8.792 -4.615 -5.240 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.504 -4.542 -6.701 1.00 0.00 C ATOM 0 H ILE A 133 7.770 -5.615 -9.241 1.00 0.00 H new ATOM 0 HA ILE A 133 7.897 -6.868 -6.569 1.00 0.00 H new ATOM 0 HB ILE A 133 8.865 -4.109 -7.342 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.542 -6.421 -6.281 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.471 -5.944 -7.966 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.588 -3.932 -4.944 1.00 0.00 H new ATOM 0 HG22 ILE A 133 7.827 -4.128 -5.103 1.00 0.00 H new ATOM 0 HG23 ILE A 133 8.836 -5.512 -4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.474 -5.008 -6.874 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.378 -3.701 -7.383 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.451 -4.185 -5.672 1.00 0.00 H new ATOM 881 N LYS A 134 5.785 -5.524 -5.924 1.00 0.00 N ATOM 882 CA LYS A 134 4.542 -4.826 -5.542 1.00 0.00 C ATOM 883 C LYS A 134 4.612 -4.348 -4.090 1.00 0.00 C ATOM 884 O LYS A 134 5.146 -5.043 -3.222 1.00 0.00 O ATOM 885 CB LYS A 134 3.296 -5.733 -5.660 1.00 0.00 C ATOM 886 CG LYS A 134 3.169 -6.652 -6.881 1.00 0.00 C ATOM 887 CD LYS A 134 2.799 -5.896 -8.159 1.00 0.00 C ATOM 888 CE LYS A 134 2.577 -6.928 -9.262 1.00 0.00 C ATOM 889 NZ LYS A 134 2.184 -6.284 -10.543 1.00 0.00 N ATOM 0 H LYS A 134 6.086 -6.203 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 134 4.450 -3.987 -6.231 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.257 -6.360 -4.769 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.416 -5.091 -5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 134 4.112 -7.176 -7.035 1.00 0.00 H new ATOM 0 HG3 LYS A 134 2.412 -7.411 -6.681 1.00 0.00 H new ATOM 0 HD2 LYS A 134 1.898 -5.302 -8.005 1.00 0.00 H new ATOM 0 HD3 LYS A 134 3.594 -5.204 -8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 134 3.489 -7.506 -9.409 1.00 0.00 H new ATOM 0 HE3 LYS A 134 1.802 -7.630 -8.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 2.042 -7.014 -11.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 1.300 -5.753 -10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 2.935 -5.633 -10.849 1.00 0.00 H new ATOM 903 N ALA A 135 4.015 -3.190 -3.815 1.00 0.00 N ATOM 904 CA ALA A 135 3.760 -2.745 -2.449 1.00 0.00 C ATOM 905 C ALA A 135 2.752 -3.703 -1.777 1.00 0.00 C ATOM 906 O ALA A 135 1.919 -4.321 -2.452 1.00 0.00 O ATOM 907 CB ALA A 135 3.229 -1.306 -2.491 1.00 0.00 C ATOM 0 H ALA A 135 3.696 -2.537 -4.531 1.00 0.00 H new ATOM 0 HA ALA A 135 4.677 -2.759 -1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 135 3.034 -0.960 -1.476 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.970 -0.658 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 135 2.305 -1.276 -3.068 1.00 0.00 H new ATOM 913 N MET A 136 2.804 -3.827 -0.450 1.00 0.00 N ATOM 914 CA MET A 136 1.840 -4.644 0.304 1.00 0.00 C ATOM 915 C MET A 136 0.388 -4.131 0.154 1.00 0.00 C ATOM 916 O MET A 136 0.177 -2.918 0.015 1.00 0.00 O ATOM 917 CB MET A 136 2.248 -4.702 1.784 1.00 0.00 C ATOM 918 CG MET A 136 3.346 -5.738 2.046 1.00 0.00 C ATOM 919 SD MET A 136 2.849 -7.458 1.730 1.00 0.00 S ATOM 920 CE MET A 136 4.448 -8.293 1.898 1.00 0.00 C ATOM 0 H MET A 136 3.507 -3.371 0.132 1.00 0.00 H new ATOM 0 HA MET A 136 1.861 -5.650 -0.115 1.00 0.00 H new ATOM 0 HB2 MET A 136 2.596 -3.719 2.101 1.00 0.00 H new ATOM 0 HB3 MET A 136 1.374 -4.941 2.390 1.00 0.00 H new ATOM 0 HG2 MET A 136 4.208 -5.501 1.422 1.00 0.00 H new ATOM 0 HG3 MET A 136 3.670 -5.651 3.083 1.00 0.00 H new ATOM 0 HE1 MET A 136 4.435 -9.222 1.327 1.00 0.00 H new ATOM 0 HE2 MET A 136 5.238 -7.645 1.519 1.00 0.00 H new ATOM 0 HE3 MET A 136 4.634 -8.515 2.949 1.00 0.00 H new