USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 117 THR OG1 : rot -62:sc= 1.07 USER MOD Set 1.2: A 127 CYS SG : rot 180:sc= 0.888 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 CYS SG : rot 180:sc= 0 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot -162:sc= 1.22 USER MOD Single : A 106 LYS NZ :NH3+ -149:sc= 0.874 (180deg=-0.383) USER MOD Single : A 119 GLN : amide:sc= 0 X(o=0,f=-0.063) 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 -171:sc= 0 (180deg=-0.0793) USER MOD Single : A 132 HIS : no HD1:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 134 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 136 MET CE :methyl 169:sc= 0 (180deg=-0.159) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 9.092 3.808 -2.397 1.00 0.00 N ATOM 101 CA PHE A 87 9.214 2.678 -1.467 1.00 0.00 C ATOM 102 C PHE A 87 9.960 3.079 -0.171 1.00 0.00 C ATOM 103 O PHE A 87 10.444 4.208 -0.027 1.00 0.00 O ATOM 104 CB PHE A 87 9.912 1.508 -2.187 1.00 0.00 C ATOM 105 CG PHE A 87 8.975 0.621 -2.991 1.00 0.00 C ATOM 106 CD1 PHE A 87 8.159 -0.320 -2.329 1.00 0.00 C ATOM 107 CD2 PHE A 87 8.934 0.709 -4.395 1.00 0.00 C ATOM 108 CE1 PHE A 87 7.320 -1.174 -3.066 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.092 -0.145 -5.133 1.00 0.00 C ATOM 110 CZ PHE A 87 7.287 -1.089 -4.469 1.00 0.00 C ATOM 0 HA PHE A 87 8.217 2.363 -1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 87 10.675 1.910 -2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.427 0.896 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 87 8.179 -0.385 -1.251 1.00 0.00 H new ATOM 0 HD2 PHE A 87 9.550 1.433 -4.908 1.00 0.00 H new ATOM 0 HE1 PHE A 87 6.701 -1.896 -2.554 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.064 -0.075 -6.210 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.645 -1.747 -5.036 1.00 0.00 H new ATOM 120 N LYS A 88 10.068 2.143 0.781 1.00 0.00 N ATOM 121 CA LYS A 88 10.633 2.348 2.125 1.00 0.00 C ATOM 122 C LYS A 88 11.796 1.378 2.372 1.00 0.00 C ATOM 123 O LYS A 88 11.651 0.168 2.190 1.00 0.00 O ATOM 124 CB LYS A 88 9.513 2.124 3.158 1.00 0.00 C ATOM 125 CG LYS A 88 8.325 3.100 3.105 1.00 0.00 C ATOM 126 CD LYS A 88 8.653 4.549 3.482 1.00 0.00 C ATOM 127 CE LYS A 88 9.127 4.671 4.937 1.00 0.00 C ATOM 128 NZ LYS A 88 9.342 6.090 5.324 1.00 0.00 N ATOM 0 H LYS A 88 9.753 1.184 0.632 1.00 0.00 H new ATOM 0 HA LYS A 88 11.023 3.362 2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 88 9.129 1.112 3.031 1.00 0.00 H new ATOM 0 HB3 LYS A 88 9.952 2.175 4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 88 7.911 3.089 2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 88 7.546 2.735 3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 88 9.426 4.931 2.815 1.00 0.00 H new ATOM 0 HD3 LYS A 88 7.770 5.171 3.335 1.00 0.00 H new ATOM 0 HE2 LYS A 88 8.389 4.220 5.600 1.00 0.00 H new ATOM 0 HE3 LYS A 88 10.054 4.113 5.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 9.662 6.136 6.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 10.064 6.513 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 8.450 6.616 5.224 1.00 0.00 H new ATOM 142 N ALA A 89 12.950 1.897 2.792 1.00 0.00 N ATOM 143 CA ALA A 89 14.111 1.080 3.155 1.00 0.00 C ATOM 144 C ALA A 89 13.823 0.205 4.395 1.00 0.00 C ATOM 145 O ALA A 89 13.256 0.673 5.387 1.00 0.00 O ATOM 146 CB ALA A 89 15.314 2.003 3.380 1.00 0.00 C ATOM 0 H ALA A 89 13.108 2.900 2.891 1.00 0.00 H new ATOM 0 HA ALA A 89 14.336 0.391 2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.185 1.406 3.651 1.00 0.00 H new ATOM 0 HB2 ALA A 89 15.524 2.557 2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 89 15.090 2.703 4.184 1.00 0.00 H new ATOM 152 N GLY A 90 14.204 -1.072 4.330 1.00 0.00 N ATOM 153 CA GLY A 90 13.967 -2.092 5.359 1.00 0.00 C ATOM 154 C GLY A 90 12.539 -2.659 5.401 1.00 0.00 C ATOM 155 O GLY A 90 12.286 -3.614 6.141 1.00 0.00 O ATOM 0 H GLY A 90 14.708 -1.442 3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.663 -2.915 5.199 1.00 0.00 H new ATOM 0 HA3 GLY A 90 14.199 -1.663 6.334 1.00 0.00 H new ATOM 159 N GLU A 91 11.600 -2.094 4.637 1.00 0.00 N ATOM 160 CA GLU A 91 10.174 -2.442 4.674 1.00 0.00 C ATOM 161 C GLU A 91 9.861 -3.734 3.902 1.00 0.00 C ATOM 162 O GLU A 91 10.492 -4.045 2.888 1.00 0.00 O ATOM 163 CB GLU A 91 9.373 -1.257 4.113 1.00 0.00 C ATOM 164 CG GLU A 91 7.848 -1.315 4.270 1.00 0.00 C ATOM 165 CD GLU A 91 7.419 -1.533 5.732 1.00 0.00 C ATOM 166 OE1 GLU A 91 7.381 -2.705 6.178 1.00 0.00 O ATOM 167 OE2 GLU A 91 7.131 -0.535 6.436 1.00 0.00 O ATOM 0 H GLU A 91 11.814 -1.363 3.958 1.00 0.00 H new ATOM 0 HA GLU A 91 9.889 -2.636 5.708 1.00 0.00 H new ATOM 0 HB2 GLU A 91 9.730 -0.347 4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 91 9.602 -1.165 3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 91 7.411 -0.387 3.900 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.452 -2.122 3.653 1.00 0.00 H new ATOM 174 N GLU A 92 8.873 -4.487 4.385 1.00 0.00 N ATOM 175 CA GLU A 92 8.429 -5.756 3.805 1.00 0.00 C ATOM 176 C GLU A 92 7.494 -5.538 2.596 1.00 0.00 C ATOM 177 O GLU A 92 6.617 -4.670 2.603 1.00 0.00 O ATOM 178 CB GLU A 92 7.749 -6.580 4.907 1.00 0.00 C ATOM 179 CG GLU A 92 7.551 -8.051 4.525 1.00 0.00 C ATOM 180 CD GLU A 92 6.963 -8.846 5.704 1.00 0.00 C ATOM 181 OE1 GLU A 92 7.748 -9.382 6.526 1.00 0.00 O ATOM 182 OE2 GLU A 92 5.719 -8.946 5.816 1.00 0.00 O ATOM 0 H GLU A 92 8.343 -4.224 5.216 1.00 0.00 H new ATOM 0 HA GLU A 92 9.292 -6.301 3.422 1.00 0.00 H new ATOM 0 HB2 GLU A 92 8.349 -6.525 5.816 1.00 0.00 H new ATOM 0 HB3 GLU A 92 6.780 -6.137 5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 92 6.886 -8.122 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 92 8.505 -8.486 4.227 1.00 0.00 H new ATOM 189 N VAL A 93 7.687 -6.348 1.554 1.00 0.00 N ATOM 190 CA VAL A 93 7.078 -6.239 0.217 1.00 0.00 C ATOM 191 C VAL A 93 6.841 -7.629 -0.392 1.00 0.00 C ATOM 192 O VAL A 93 7.266 -8.650 0.158 1.00 0.00 O ATOM 193 CB VAL A 93 7.971 -5.394 -0.727 1.00 0.00 C ATOM 194 CG1 VAL A 93 8.064 -3.935 -0.266 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.390 -5.955 -0.899 1.00 0.00 C ATOM 0 H VAL A 93 8.312 -7.151 1.620 1.00 0.00 H new ATOM 0 HA VAL A 93 6.116 -5.739 0.330 1.00 0.00 H new ATOM 0 HB VAL A 93 7.475 -5.444 -1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.699 -3.376 -0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 93 7.067 -3.494 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.492 -3.896 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.956 -5.312 -1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.887 -5.992 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.336 -6.960 -1.317 1.00 0.00 H new ATOM 205 N LEU A 94 6.185 -7.672 -1.552 1.00 0.00 N ATOM 206 CA LEU A 94 6.015 -8.874 -2.367 1.00 0.00 C ATOM 207 C LEU A 94 6.917 -8.741 -3.601 1.00 0.00 C ATOM 208 O LEU A 94 6.962 -7.676 -4.218 1.00 0.00 O ATOM 209 CB LEU A 94 4.540 -9.026 -2.801 1.00 0.00 C ATOM 210 CG LEU A 94 3.444 -9.110 -1.722 1.00 0.00 C ATOM 211 CD1 LEU A 94 3.789 -10.091 -0.601 1.00 0.00 C ATOM 212 CD2 LEU A 94 3.058 -7.756 -1.151 1.00 0.00 C ATOM 0 H LEU A 94 5.745 -6.848 -1.962 1.00 0.00 H new ATOM 0 HA LEU A 94 6.288 -9.758 -1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.300 -8.182 -3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.469 -9.926 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 94 2.570 -9.499 -2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 94 2.980 -10.108 0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.921 -11.089 -1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.712 -9.777 -0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 94 2.282 -7.887 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 94 3.932 -7.291 -0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 94 2.683 -7.117 -1.951 1.00 0.00 H new ATOM 224 N ALA A 95 7.627 -9.802 -3.986 1.00 0.00 N ATOM 225 CA ALA A 95 8.521 -9.777 -5.144 1.00 0.00 C ATOM 226 C ALA A 95 8.558 -11.126 -5.883 1.00 0.00 C ATOM 227 O ALA A 95 8.413 -12.188 -5.275 1.00 0.00 O ATOM 228 CB ALA A 95 9.911 -9.339 -4.668 1.00 0.00 C ATOM 0 H ALA A 95 7.599 -10.701 -3.505 1.00 0.00 H new ATOM 0 HA ALA A 95 8.145 -9.062 -5.875 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.595 -9.313 -5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.847 -8.346 -4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.281 -10.046 -3.925 1.00 0.00 H new ATOM 234 N ARG A 96 8.718 -11.091 -7.210 1.00 0.00 N ATOM 235 CA ARG A 96 8.809 -12.291 -8.060 1.00 0.00 C ATOM 236 C ARG A 96 10.163 -12.986 -7.866 1.00 0.00 C ATOM 237 O ARG A 96 11.185 -12.310 -7.731 1.00 0.00 O ATOM 238 CB ARG A 96 8.573 -11.878 -9.524 1.00 0.00 C ATOM 239 CG ARG A 96 8.531 -13.098 -10.452 1.00 0.00 C ATOM 240 CD ARG A 96 8.124 -12.720 -11.878 1.00 0.00 C ATOM 241 NE ARG A 96 8.173 -13.909 -12.751 1.00 0.00 N ATOM 242 CZ ARG A 96 9.141 -14.260 -13.580 1.00 0.00 C ATOM 243 NH1 ARG A 96 10.217 -13.541 -13.754 1.00 0.00 N ATOM 244 NH2 ARG A 96 9.052 -15.367 -14.259 1.00 0.00 N ATOM 0 H ARG A 96 8.789 -10.219 -7.734 1.00 0.00 H new ATOM 0 HA ARG A 96 8.044 -13.013 -7.776 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.635 -11.328 -9.601 1.00 0.00 H new ATOM 0 HB3 ARG A 96 9.366 -11.202 -9.845 1.00 0.00 H new ATOM 0 HG2 ARG A 96 9.511 -13.574 -10.469 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.827 -13.830 -10.056 1.00 0.00 H new ATOM 0 HD2 ARG A 96 7.118 -12.300 -11.878 1.00 0.00 H new ATOM 0 HD3 ARG A 96 8.791 -11.949 -12.263 1.00 0.00 H new ATOM 0 HE ARG A 96 7.366 -14.532 -12.710 1.00 0.00 H new ATOM 0 HH11 ARG A 96 10.336 -12.669 -13.239 1.00 0.00 H new ATOM 0 HH12 ARG A 96 10.938 -13.852 -14.405 1.00 0.00 H new ATOM 0 HH21 ARG A 96 8.234 -15.966 -14.152 1.00 0.00 H new ATOM 0 HH22 ARG A 96 9.801 -15.635 -14.898 1.00 0.00 H new ATOM 258 N TRP A 97 10.180 -14.324 -7.883 1.00 0.00 N ATOM 259 CA TRP A 97 11.408 -15.098 -7.629 1.00 0.00 C ATOM 260 C TRP A 97 11.532 -16.422 -8.401 1.00 0.00 C ATOM 261 O TRP A 97 12.601 -16.708 -8.944 1.00 0.00 O ATOM 262 CB TRP A 97 11.527 -15.345 -6.116 1.00 0.00 C ATOM 263 CG TRP A 97 12.916 -15.645 -5.636 1.00 0.00 C ATOM 264 CD1 TRP A 97 13.287 -16.721 -4.904 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.135 -14.859 -5.834 1.00 0.00 C ATOM 266 NE1 TRP A 97 14.646 -16.667 -4.650 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.222 -15.544 -5.208 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.441 -13.630 -6.471 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.535 -15.051 -5.243 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.755 -13.130 -6.494 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.800 -13.852 -5.905 1.00 0.00 C ATOM 0 H TRP A 97 9.357 -14.897 -8.070 1.00 0.00 H new ATOM 0 HA TRP A 97 12.232 -14.492 -8.007 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.157 -14.466 -5.588 1.00 0.00 H new ATOM 0 HB3 TRP A 97 10.876 -16.177 -5.845 1.00 0.00 H new ATOM 0 HD1 TRP A 97 12.623 -17.504 -4.569 1.00 0.00 H new ATOM 0 HE1 TRP A 97 15.158 -17.370 -4.117 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.651 -13.068 -6.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.334 -15.595 -4.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 15.960 -12.182 -6.969 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.812 -13.480 -5.963 1.00 0.00 H new ATOM 282 N THR A 98 10.461 -17.226 -8.473 1.00 0.00 N ATOM 283 CA THR A 98 10.500 -18.606 -9.024 1.00 0.00 C ATOM 284 C THR A 98 9.315 -18.940 -9.951 1.00 0.00 C ATOM 285 O THR A 98 9.392 -19.886 -10.737 1.00 0.00 O ATOM 286 CB THR A 98 10.576 -19.627 -7.863 1.00 0.00 C ATOM 287 OG1 THR A 98 11.657 -19.322 -7.003 1.00 0.00 O ATOM 288 CG2 THR A 98 10.806 -21.080 -8.287 1.00 0.00 C ATOM 0 H THR A 98 9.535 -16.944 -8.151 1.00 0.00 H new ATOM 0 HA THR A 98 11.393 -18.668 -9.646 1.00 0.00 H new ATOM 0 HB THR A 98 9.598 -19.543 -7.389 1.00 0.00 H new ATOM 0 HG1 THR A 98 11.690 -19.976 -6.274 1.00 0.00 H new ATOM 0 HG21 THR A 98 10.844 -21.716 -7.402 1.00 0.00 H new ATOM 0 HG22 THR A 98 9.990 -21.404 -8.932 1.00 0.00 H new ATOM 0 HG23 THR A 98 11.749 -21.156 -8.829 1.00 0.00 H new ATOM 296 N ASP A 99 8.231 -18.159 -9.917 1.00 0.00 N ATOM 297 CA ASP A 99 6.944 -18.455 -10.571 1.00 0.00 C ATOM 298 C ASP A 99 6.238 -17.161 -11.026 1.00 0.00 C ATOM 299 O ASP A 99 6.767 -16.057 -10.874 1.00 0.00 O ATOM 300 CB ASP A 99 6.035 -19.190 -9.563 1.00 0.00 C ATOM 301 CG ASP A 99 6.632 -20.497 -9.025 1.00 0.00 C ATOM 302 OD1 ASP A 99 6.474 -21.553 -9.683 1.00 0.00 O ATOM 303 OD2 ASP A 99 7.219 -20.466 -7.917 1.00 0.00 O ATOM 0 H ASP A 99 8.221 -17.270 -9.416 1.00 0.00 H new ATOM 0 HA ASP A 99 7.134 -19.072 -11.449 1.00 0.00 H new ATOM 0 HB2 ASP A 99 5.827 -18.525 -8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 99 5.080 -19.408 -10.042 1.00 0.00 H new ATOM 308 N CYS A 100 5.020 -17.276 -11.568 1.00 0.00 N ATOM 309 CA CYS A 100 4.131 -16.125 -11.778 1.00 0.00 C ATOM 310 C CYS A 100 3.641 -15.535 -10.432 1.00 0.00 C ATOM 311 O CYS A 100 3.293 -14.353 -10.355 1.00 0.00 O ATOM 312 CB CYS A 100 2.937 -16.564 -12.642 1.00 0.00 C ATOM 313 SG CYS A 100 3.505 -17.154 -14.268 1.00 0.00 S ATOM 0 H CYS A 100 4.623 -18.165 -11.873 1.00 0.00 H new ATOM 0 HA CYS A 100 4.687 -15.340 -12.291 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.385 -17.355 -12.134 1.00 0.00 H new ATOM 0 HB3 CYS A 100 2.249 -15.729 -12.772 1.00 0.00 H new ATOM 0 HG CYS A 100 2.480 -17.521 -14.979 1.00 0.00 H new ATOM 319 N ARG A 101 3.633 -16.354 -9.367 1.00 0.00 N ATOM 320 CA ARG A 101 3.389 -15.961 -7.968 1.00 0.00 C ATOM 321 C ARG A 101 4.528 -15.103 -7.407 1.00 0.00 C ATOM 322 O ARG A 101 5.707 -15.374 -7.652 1.00 0.00 O ATOM 323 CB ARG A 101 3.261 -17.229 -7.093 1.00 0.00 C ATOM 324 CG ARG A 101 2.022 -18.096 -7.375 1.00 0.00 C ATOM 325 CD ARG A 101 0.708 -17.399 -6.996 1.00 0.00 C ATOM 326 NE ARG A 101 -0.446 -18.306 -7.162 1.00 0.00 N ATOM 327 CZ ARG A 101 -1.685 -18.088 -6.758 1.00 0.00 C ATOM 328 NH1 ARG A 101 -2.039 -16.990 -6.150 1.00 0.00 N ATOM 329 NH2 ARG A 101 -2.608 -18.985 -6.958 1.00 0.00 N ATOM 0 H ARG A 101 3.804 -17.355 -9.462 1.00 0.00 H new ATOM 0 HA ARG A 101 2.470 -15.375 -7.949 1.00 0.00 H new ATOM 0 HB2 ARG A 101 4.152 -17.840 -7.234 1.00 0.00 H new ATOM 0 HB3 ARG A 101 3.244 -16.928 -6.045 1.00 0.00 H new ATOM 0 HG2 ARG A 101 1.998 -18.354 -8.434 1.00 0.00 H new ATOM 0 HG3 ARG A 101 2.105 -19.031 -6.821 1.00 0.00 H new ATOM 0 HD2 ARG A 101 0.760 -17.058 -5.962 1.00 0.00 H new ATOM 0 HD3 ARG A 101 0.570 -16.514 -7.617 1.00 0.00 H new ATOM 0 HE ARG A 101 -0.268 -19.191 -7.637 1.00 0.00 H new ATOM 0 HH11 ARG A 101 -1.349 -16.261 -5.971 1.00 0.00 H new ATOM 0 HH12 ARG A 101 -3.006 -16.860 -5.854 1.00 0.00 H new ATOM 0 HH21 ARG A 101 -2.376 -19.860 -7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 101 -3.563 -18.813 -6.644 1.00 0.00 H new ATOM 343 N TYR A 102 4.171 -14.103 -6.602 1.00 0.00 N ATOM 344 CA TYR A 102 5.120 -13.344 -5.783 1.00 0.00 C ATOM 345 C TYR A 102 5.450 -14.110 -4.484 1.00 0.00 C ATOM 346 O TYR A 102 4.708 -15.001 -4.062 1.00 0.00 O ATOM 347 CB TYR A 102 4.535 -11.964 -5.441 1.00 0.00 C ATOM 348 CG TYR A 102 4.132 -11.103 -6.627 1.00 0.00 C ATOM 349 CD1 TYR A 102 5.092 -10.303 -7.278 1.00 0.00 C ATOM 350 CD2 TYR A 102 2.790 -11.075 -7.058 1.00 0.00 C ATOM 351 CE1 TYR A 102 4.719 -9.488 -8.365 1.00 0.00 C ATOM 352 CE2 TYR A 102 2.412 -10.260 -8.145 1.00 0.00 C ATOM 353 CZ TYR A 102 3.378 -9.467 -8.801 1.00 0.00 C ATOM 354 OH TYR A 102 3.019 -8.673 -9.847 1.00 0.00 O ATOM 0 H TYR A 102 3.205 -13.792 -6.498 1.00 0.00 H new ATOM 0 HA TYR A 102 6.040 -13.212 -6.353 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.660 -12.108 -4.807 1.00 0.00 H new ATOM 0 HB3 TYR A 102 5.269 -11.415 -4.851 1.00 0.00 H new ATOM 0 HD1 TYR A 102 6.118 -10.315 -6.942 1.00 0.00 H new ATOM 0 HD2 TYR A 102 2.050 -11.679 -6.555 1.00 0.00 H new ATOM 0 HE1 TYR A 102 5.459 -8.880 -8.864 1.00 0.00 H new ATOM 0 HE2 TYR A 102 1.384 -10.243 -8.475 1.00 0.00 H new ATOM 0 HH TYR A 102 2.060 -8.776 -10.022 1.00 0.00 H new ATOM 364 N TYR A 103 6.530 -13.708 -3.815 1.00 0.00 N ATOM 365 CA TYR A 103 7.011 -14.251 -2.541 1.00 0.00 C ATOM 366 C TYR A 103 7.398 -13.112 -1.575 1.00 0.00 C ATOM 367 O TYR A 103 7.743 -12.015 -2.035 1.00 0.00 O ATOM 368 CB TYR A 103 8.212 -15.171 -2.818 1.00 0.00 C ATOM 369 CG TYR A 103 7.843 -16.472 -3.506 1.00 0.00 C ATOM 370 CD1 TYR A 103 7.339 -17.543 -2.743 1.00 0.00 C ATOM 371 CD2 TYR A 103 7.980 -16.607 -4.902 1.00 0.00 C ATOM 372 CE1 TYR A 103 6.980 -18.749 -3.372 1.00 0.00 C ATOM 373 CE2 TYR A 103 7.628 -17.817 -5.535 1.00 0.00 C ATOM 374 CZ TYR A 103 7.130 -18.895 -4.767 1.00 0.00 C ATOM 375 OH TYR A 103 6.789 -20.078 -5.347 1.00 0.00 O ATOM 0 H TYR A 103 7.125 -12.956 -4.163 1.00 0.00 H new ATOM 0 HA TYR A 103 6.218 -14.827 -2.064 1.00 0.00 H new ATOM 0 HB2 TYR A 103 8.932 -14.636 -3.437 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.709 -15.398 -1.875 1.00 0.00 H new ATOM 0 HD1 TYR A 103 7.228 -17.438 -1.674 1.00 0.00 H new ATOM 0 HD2 TYR A 103 8.356 -15.782 -5.489 1.00 0.00 H new ATOM 0 HE1 TYR A 103 6.588 -19.566 -2.785 1.00 0.00 H new ATOM 0 HE2 TYR A 103 7.739 -17.920 -6.604 1.00 0.00 H new ATOM 0 HH TYR A 103 7.196 -20.136 -6.237 1.00 0.00 H new ATOM 385 N PRO A 104 7.337 -13.330 -0.247 1.00 0.00 N ATOM 386 CA PRO A 104 7.636 -12.293 0.737 1.00 0.00 C ATOM 387 C PRO A 104 9.136 -11.969 0.787 1.00 0.00 C ATOM 388 O PRO A 104 9.992 -12.860 0.832 1.00 0.00 O ATOM 389 CB PRO A 104 7.117 -12.832 2.074 1.00 0.00 C ATOM 390 CG PRO A 104 7.192 -14.348 1.907 1.00 0.00 C ATOM 391 CD PRO A 104 6.908 -14.554 0.420 1.00 0.00 C ATOM 0 HA PRO A 104 7.155 -11.349 0.480 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.730 -12.490 2.908 1.00 0.00 H new ATOM 0 HB3 PRO A 104 6.097 -12.501 2.271 1.00 0.00 H new ATOM 0 HG2 PRO A 104 8.172 -14.735 2.186 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.458 -14.858 2.531 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.450 -15.418 0.036 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.848 -14.741 0.248 1.00 0.00 H new ATOM 399 N ALA A 105 9.444 -10.675 0.818 1.00 0.00 N ATOM 400 CA ALA A 105 10.795 -10.125 0.895 1.00 0.00 C ATOM 401 C ALA A 105 10.786 -8.768 1.620 1.00 0.00 C ATOM 402 O ALA A 105 9.726 -8.250 1.970 1.00 0.00 O ATOM 403 CB ALA A 105 11.326 -9.974 -0.541 1.00 0.00 C ATOM 0 H ALA A 105 8.728 -9.949 0.789 1.00 0.00 H new ATOM 0 HA ALA A 105 11.442 -10.792 1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.336 -9.564 -0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.343 -10.949 -1.027 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.676 -9.301 -1.100 1.00 0.00 H new ATOM 409 N LYS A 106 11.956 -8.155 1.814 1.00 0.00 N ATOM 410 CA LYS A 106 12.093 -6.760 2.261 1.00 0.00 C ATOM 411 C LYS A 106 13.128 -6.018 1.416 1.00 0.00 C ATOM 412 O LYS A 106 14.049 -6.640 0.882 1.00 0.00 O ATOM 413 CB LYS A 106 12.395 -6.677 3.767 1.00 0.00 C ATOM 414 CG LYS A 106 13.692 -7.376 4.206 1.00 0.00 C ATOM 415 CD LYS A 106 14.201 -6.922 5.586 1.00 0.00 C ATOM 416 CE LYS A 106 13.309 -7.274 6.788 1.00 0.00 C ATOM 417 NZ LYS A 106 12.130 -6.377 6.933 1.00 0.00 N ATOM 0 H LYS A 106 12.852 -8.619 1.663 1.00 0.00 H new ATOM 0 HA LYS A 106 11.137 -6.259 2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.450 -5.627 4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 106 11.560 -7.114 4.315 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.525 -8.453 4.226 1.00 0.00 H new ATOM 0 HG3 LYS A 106 14.466 -7.187 3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 106 15.185 -7.361 5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.334 -5.840 5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 106 12.963 -8.303 6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 106 13.905 -7.228 7.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 11.884 -6.287 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 12.358 -5.439 6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 11.323 -6.778 6.414 1.00 0.00 H new ATOM 431 N ILE A 107 12.973 -4.704 1.279 1.00 0.00 N ATOM 432 CA ILE A 107 13.869 -3.856 0.477 1.00 0.00 C ATOM 433 C ILE A 107 15.129 -3.517 1.284 1.00 0.00 C ATOM 434 O ILE A 107 15.070 -2.804 2.284 1.00 0.00 O ATOM 435 CB ILE A 107 13.122 -2.600 -0.029 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.002 -3.037 -1.004 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.088 -1.629 -0.731 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.120 -1.900 -1.528 1.00 0.00 C ATOM 0 H ILE A 107 12.215 -4.186 1.724 1.00 0.00 H new ATOM 0 HA ILE A 107 14.192 -4.401 -0.410 1.00 0.00 H new ATOM 0 HB ILE A 107 12.687 -2.079 0.824 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.458 -3.544 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.367 -3.767 -0.501 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.537 -0.754 -1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 107 14.862 -1.316 -0.031 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.550 -2.128 -1.583 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.366 -2.306 -2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.629 -1.405 -0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.737 -1.179 -2.065 1.00 0.00 H new ATOM 450 N GLU A 108 16.280 -4.017 0.843 1.00 0.00 N ATOM 451 CA GLU A 108 17.593 -3.733 1.437 1.00 0.00 C ATOM 452 C GLU A 108 18.171 -2.381 0.984 1.00 0.00 C ATOM 453 O GLU A 108 18.856 -1.719 1.769 1.00 0.00 O ATOM 454 CB GLU A 108 18.578 -4.854 1.063 1.00 0.00 C ATOM 455 CG GLU A 108 18.255 -6.192 1.739 1.00 0.00 C ATOM 456 CD GLU A 108 18.400 -6.103 3.272 1.00 0.00 C ATOM 457 OE1 GLU A 108 19.548 -5.995 3.768 1.00 0.00 O ATOM 458 OE2 GLU A 108 17.368 -6.106 3.985 1.00 0.00 O ATOM 0 H GLU A 108 16.332 -4.647 0.043 1.00 0.00 H new ATOM 0 HA GLU A 108 17.453 -3.683 2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.571 -4.990 -0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.587 -4.549 1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.238 -6.492 1.486 1.00 0.00 H new ATOM 0 HG3 GLU A 108 18.920 -6.965 1.354 1.00 0.00 H new ATOM 465 N ALA A 109 17.890 -1.955 -0.254 1.00 0.00 N ATOM 466 CA ALA A 109 18.334 -0.667 -0.801 1.00 0.00 C ATOM 467 C ALA A 109 17.447 -0.160 -1.956 1.00 0.00 C ATOM 468 O ALA A 109 16.783 -0.938 -2.649 1.00 0.00 O ATOM 469 CB ALA A 109 19.795 -0.793 -1.264 1.00 0.00 C ATOM 0 H ALA A 109 17.339 -2.504 -0.914 1.00 0.00 H new ATOM 0 HA ALA A 109 18.249 0.073 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.131 0.160 -1.671 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.423 -1.067 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 109 19.868 -1.562 -2.033 1.00 0.00 H new ATOM 475 N ILE A 110 17.492 1.158 -2.183 1.00 0.00 N ATOM 476 CA ILE A 110 16.701 1.902 -3.180 1.00 0.00 C ATOM 477 C ILE A 110 17.650 2.804 -3.985 1.00 0.00 C ATOM 478 O ILE A 110 18.499 3.487 -3.407 1.00 0.00 O ATOM 479 CB ILE A 110 15.588 2.730 -2.483 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.628 1.807 -1.693 1.00 0.00 C ATOM 481 CG2 ILE A 110 14.817 3.572 -3.519 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.508 2.516 -0.923 1.00 0.00 C ATOM 0 H ILE A 110 18.112 1.769 -1.651 1.00 0.00 H new ATOM 0 HA ILE A 110 16.207 1.207 -3.859 1.00 0.00 H new ATOM 0 HB ILE A 110 16.058 3.409 -1.772 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.175 1.103 -2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.216 1.222 -0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.040 4.147 -3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.505 4.253 -4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.360 2.912 -4.256 1.00 0.00 H new ATOM 0 HD11 ILE A 110 12.896 1.776 -0.407 1.00 0.00 H new ATOM 0 HD12 ILE A 110 13.944 3.199 -0.194 1.00 0.00 H new ATOM 0 HD13 ILE A 110 12.886 3.078 -1.620 1.00 0.00 H new ATOM 566 N PHE A 116 16.316 -1.683 -7.429 1.00 0.00 N ATOM 567 CA PHE A 116 16.045 -2.063 -6.040 1.00 0.00 C ATOM 568 C PHE A 116 16.864 -3.301 -5.653 1.00 0.00 C ATOM 569 O PHE A 116 17.081 -4.192 -6.480 1.00 0.00 O ATOM 570 CB PHE A 116 14.549 -2.358 -5.877 1.00 0.00 C ATOM 571 CG PHE A 116 13.670 -1.131 -6.018 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.439 -0.313 -4.898 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.114 -0.787 -7.266 1.00 0.00 C ATOM 574 CE1 PHE A 116 12.663 0.852 -5.025 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.344 0.383 -7.391 1.00 0.00 C ATOM 576 CZ PHE A 116 12.121 1.205 -6.272 1.00 0.00 C ATOM 0 HA PHE A 116 16.330 -1.240 -5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.250 -3.097 -6.621 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.380 -2.805 -4.897 1.00 0.00 H new ATOM 0 HD1 PHE A 116 13.858 -0.580 -3.939 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.279 -1.421 -8.125 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.483 1.477 -4.163 1.00 0.00 H new ATOM 0 HE2 PHE A 116 11.923 0.651 -8.349 1.00 0.00 H new ATOM 0 HZ PHE A 116 11.534 2.106 -6.371 1.00 0.00 H new ATOM 586 N THR A 117 17.252 -3.393 -4.384 1.00 0.00 N ATOM 587 CA THR A 117 17.893 -4.578 -3.788 1.00 0.00 C ATOM 588 C THR A 117 16.962 -5.143 -2.721 1.00 0.00 C ATOM 589 O THR A 117 16.396 -4.379 -1.938 1.00 0.00 O ATOM 590 CB THR A 117 19.254 -4.228 -3.161 1.00 0.00 C ATOM 591 OG1 THR A 117 20.060 -3.494 -4.060 1.00 0.00 O ATOM 592 CG2 THR A 117 20.050 -5.474 -2.767 1.00 0.00 C ATOM 0 H THR A 117 17.129 -2.630 -3.719 1.00 0.00 H new ATOM 0 HA THR A 117 18.073 -5.315 -4.571 1.00 0.00 H new ATOM 0 HB THR A 117 19.021 -3.639 -2.274 1.00 0.00 H new ATOM 0 HG1 THR A 117 20.244 -4.039 -4.854 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.002 -5.174 -2.329 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.482 -6.053 -2.039 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.233 -6.084 -3.652 1.00 0.00 H new ATOM 600 N VAL A 118 16.795 -6.465 -2.675 1.00 0.00 N ATOM 601 CA VAL A 118 15.824 -7.141 -1.799 1.00 0.00 C ATOM 602 C VAL A 118 16.423 -8.368 -1.114 1.00 0.00 C ATOM 603 O VAL A 118 17.356 -8.989 -1.625 1.00 0.00 O ATOM 604 CB VAL A 118 14.541 -7.543 -2.565 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.732 -6.321 -3.013 1.00 0.00 C ATOM 606 CG2 VAL A 118 14.812 -8.417 -3.796 1.00 0.00 C ATOM 0 H VAL A 118 17.336 -7.110 -3.251 1.00 0.00 H new ATOM 0 HA VAL A 118 15.557 -6.417 -1.029 1.00 0.00 H new ATOM 0 HB VAL A 118 13.968 -8.128 -1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 118 12.840 -6.651 -3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.438 -5.739 -2.139 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.342 -5.703 -3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 118 13.868 -8.661 -4.284 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.452 -7.876 -4.493 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.309 -9.337 -3.487 1.00 0.00 H new ATOM 616 N GLN A 119 15.839 -8.747 0.025 1.00 0.00 N ATOM 617 CA GLN A 119 16.145 -9.970 0.764 1.00 0.00 C ATOM 618 C GLN A 119 14.858 -10.775 0.975 1.00 0.00 C ATOM 619 O GLN A 119 13.926 -10.303 1.629 1.00 0.00 O ATOM 620 CB GLN A 119 16.832 -9.626 2.096 1.00 0.00 C ATOM 621 CG GLN A 119 17.183 -10.889 2.904 1.00 0.00 C ATOM 622 CD GLN A 119 17.912 -10.580 4.212 1.00 0.00 C ATOM 623 OE1 GLN A 119 18.806 -9.748 4.294 1.00 0.00 O ATOM 624 NE2 GLN A 119 17.559 -11.243 5.295 1.00 0.00 N ATOM 0 H GLN A 119 15.113 -8.188 0.473 1.00 0.00 H new ATOM 0 HA GLN A 119 16.838 -10.586 0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.740 -9.057 1.899 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.177 -8.987 2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.267 -11.437 3.126 1.00 0.00 H new ATOM 0 HG3 GLN A 119 17.806 -11.543 2.293 1.00 0.00 H new ATOM 0 HE21 GLN A 119 16.816 -11.940 5.247 1.00 0.00 H new ATOM 0 HE22 GLN A 119 18.029 -11.059 6.181 1.00 0.00 H new ATOM 633 N PHE A 120 14.806 -11.982 0.412 1.00 0.00 N ATOM 634 CA PHE A 120 13.687 -12.918 0.573 1.00 0.00 C ATOM 635 C PHE A 120 13.749 -13.671 1.910 1.00 0.00 C ATOM 636 O PHE A 120 14.793 -13.721 2.568 1.00 0.00 O ATOM 637 CB PHE A 120 13.677 -13.897 -0.611 1.00 0.00 C ATOM 638 CG PHE A 120 13.201 -13.259 -1.900 1.00 0.00 C ATOM 639 CD1 PHE A 120 14.100 -12.549 -2.720 1.00 0.00 C ATOM 640 CD2 PHE A 120 11.839 -13.332 -2.252 1.00 0.00 C ATOM 641 CE1 PHE A 120 13.635 -11.911 -3.883 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.379 -12.694 -3.416 1.00 0.00 C ATOM 643 CZ PHE A 120 12.276 -11.988 -4.235 1.00 0.00 C ATOM 0 H PHE A 120 15.553 -12.346 -0.180 1.00 0.00 H new ATOM 0 HA PHE A 120 12.759 -12.347 0.584 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.682 -14.293 -0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.033 -14.743 -0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 120 15.146 -12.495 -2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.148 -13.879 -1.627 1.00 0.00 H new ATOM 0 HE1 PHE A 120 14.323 -11.361 -4.507 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.334 -12.746 -3.682 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.922 -11.505 -5.134 1.00 0.00 H new ATOM 653 N TYR A 121 12.638 -14.312 2.287 1.00 0.00 N ATOM 654 CA TYR A 121 12.522 -15.163 3.482 1.00 0.00 C ATOM 655 C TYR A 121 13.579 -16.288 3.569 1.00 0.00 C ATOM 656 O TYR A 121 13.945 -16.715 4.665 1.00 0.00 O ATOM 657 CB TYR A 121 11.100 -15.746 3.543 1.00 0.00 C ATOM 658 CG TYR A 121 10.805 -16.819 2.505 1.00 0.00 C ATOM 659 CD1 TYR A 121 10.378 -16.465 1.209 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.982 -18.178 2.836 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.137 -17.464 0.247 1.00 0.00 C ATOM 662 CE2 TYR A 121 10.739 -19.181 1.877 1.00 0.00 C ATOM 663 CZ TYR A 121 10.315 -18.824 0.577 1.00 0.00 C ATOM 664 OH TYR A 121 10.079 -19.785 -0.355 1.00 0.00 O ATOM 0 H TYR A 121 11.769 -14.253 1.756 1.00 0.00 H new ATOM 0 HA TYR A 121 12.717 -14.526 4.345 1.00 0.00 H new ATOM 0 HB2 TYR A 121 10.937 -16.166 4.536 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.384 -14.934 3.419 1.00 0.00 H new ATOM 0 HD1 TYR A 121 10.235 -15.425 0.954 1.00 0.00 H new ATOM 0 HD2 TYR A 121 11.305 -18.451 3.829 1.00 0.00 H new ATOM 0 HE1 TYR A 121 9.815 -17.189 -0.746 1.00 0.00 H new ATOM 0 HE2 TYR A 121 10.876 -20.221 2.135 1.00 0.00 H new ATOM 0 HH TYR A 121 10.250 -20.668 0.035 1.00 0.00 H new ATOM 674 N ASP A 122 14.095 -16.752 2.424 1.00 0.00 N ATOM 675 CA ASP A 122 15.171 -17.749 2.317 1.00 0.00 C ATOM 676 C ASP A 122 16.551 -17.234 2.791 1.00 0.00 C ATOM 677 O ASP A 122 17.425 -18.032 3.140 1.00 0.00 O ATOM 678 CB ASP A 122 15.239 -18.205 0.850 1.00 0.00 C ATOM 679 CG ASP A 122 16.250 -19.342 0.626 1.00 0.00 C ATOM 680 OD1 ASP A 122 15.991 -20.483 1.081 1.00 0.00 O ATOM 681 OD2 ASP A 122 17.289 -19.105 -0.035 1.00 0.00 O ATOM 0 H ASP A 122 13.764 -16.433 1.513 1.00 0.00 H new ATOM 0 HA ASP A 122 14.934 -18.578 2.984 1.00 0.00 H new ATOM 0 HB2 ASP A 122 14.251 -18.536 0.531 1.00 0.00 H new ATOM 0 HB3 ASP A 122 15.509 -17.356 0.222 1.00 0.00 H new ATOM 686 N GLY A 123 16.758 -15.911 2.812 1.00 0.00 N ATOM 687 CA GLY A 123 18.001 -15.244 3.228 1.00 0.00 C ATOM 688 C GLY A 123 18.875 -14.734 2.073 1.00 0.00 C ATOM 689 O GLY A 123 19.794 -13.945 2.305 1.00 0.00 O ATOM 0 H GLY A 123 16.036 -15.249 2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.747 -14.402 3.872 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.587 -15.940 3.829 1.00 0.00 H new ATOM 693 N VAL A 124 18.597 -15.156 0.834 1.00 0.00 N ATOM 694 CA VAL A 124 19.244 -14.664 -0.399 1.00 0.00 C ATOM 695 C VAL A 124 19.047 -13.154 -0.594 1.00 0.00 C ATOM 696 O VAL A 124 17.981 -12.619 -0.283 1.00 0.00 O ATOM 697 CB VAL A 124 18.743 -15.466 -1.620 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.235 -15.332 -1.876 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.488 -15.097 -2.909 1.00 0.00 C ATOM 0 H VAL A 124 17.894 -15.872 0.651 1.00 0.00 H new ATOM 0 HA VAL A 124 20.318 -14.822 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 124 18.953 -16.502 -1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 124 16.960 -15.924 -2.749 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.685 -15.692 -1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 124 16.988 -14.285 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.098 -15.689 -3.737 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.345 -14.038 -3.121 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.551 -15.302 -2.786 1.00 0.00 H new ATOM 709 N ILE A 125 20.065 -12.479 -1.146 1.00 0.00 N ATOM 710 CA ILE A 125 20.073 -11.033 -1.413 1.00 0.00 C ATOM 711 C ILE A 125 20.505 -10.782 -2.864 1.00 0.00 C ATOM 712 O ILE A 125 21.672 -10.977 -3.217 1.00 0.00 O ATOM 713 CB ILE A 125 20.978 -10.255 -0.421 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.651 -10.599 1.050 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.824 -8.740 -0.672 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.508 -9.861 2.086 1.00 0.00 C ATOM 0 H ILE A 125 20.932 -12.937 -1.428 1.00 0.00 H new ATOM 0 HA ILE A 125 19.060 -10.658 -1.266 1.00 0.00 H new ATOM 0 HB ILE A 125 22.012 -10.553 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 125 19.602 -10.371 1.238 1.00 0.00 H new ATOM 0 HG13 ILE A 125 20.775 -11.672 1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.458 -8.190 0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 125 21.121 -8.509 -1.695 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.784 -8.450 -0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.208 -10.165 3.089 1.00 0.00 H new ATOM 0 HD12 ILE A 125 22.558 -10.107 1.931 1.00 0.00 H new ATOM 0 HD13 ILE A 125 21.367 -8.786 1.975 1.00 0.00 H new ATOM 728 N ARG A 126 19.558 -10.343 -3.703 1.00 0.00 N ATOM 729 CA ARG A 126 19.763 -9.942 -5.109 1.00 0.00 C ATOM 730 C ARG A 126 18.964 -8.675 -5.460 1.00 0.00 C ATOM 731 O ARG A 126 18.204 -8.156 -4.640 1.00 0.00 O ATOM 732 CB ARG A 126 19.387 -11.125 -6.029 1.00 0.00 C ATOM 733 CG ARG A 126 20.367 -12.314 -6.007 1.00 0.00 C ATOM 734 CD ARG A 126 21.772 -11.953 -6.512 1.00 0.00 C ATOM 735 NE ARG A 126 22.640 -13.145 -6.599 1.00 0.00 N ATOM 736 CZ ARG A 126 22.746 -13.989 -7.612 1.00 0.00 C ATOM 737 NH1 ARG A 126 22.047 -13.865 -8.706 1.00 0.00 N ATOM 738 NH2 ARG A 126 23.571 -14.994 -7.543 1.00 0.00 N ATOM 0 H ARG A 126 18.585 -10.252 -3.412 1.00 0.00 H new ATOM 0 HA ARG A 126 20.814 -9.693 -5.259 1.00 0.00 H new ATOM 0 HB2 ARG A 126 18.398 -11.485 -5.744 1.00 0.00 H new ATOM 0 HB3 ARG A 126 19.310 -10.758 -7.052 1.00 0.00 H new ATOM 0 HG2 ARG A 126 20.441 -12.696 -4.989 1.00 0.00 H new ATOM 0 HG3 ARG A 126 19.964 -13.120 -6.621 1.00 0.00 H new ATOM 0 HD2 ARG A 126 21.698 -11.484 -7.493 1.00 0.00 H new ATOM 0 HD3 ARG A 126 22.223 -11.221 -5.842 1.00 0.00 H new ATOM 0 HE ARG A 126 23.224 -13.339 -5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 126 21.387 -13.094 -8.805 1.00 0.00 H new ATOM 0 HH12 ARG A 126 22.161 -14.539 -9.463 1.00 0.00 H new ATOM 0 HH21 ARG A 126 24.138 -15.132 -6.706 1.00 0.00 H new ATOM 0 HH22 ARG A 126 23.651 -15.643 -8.326 1.00 0.00 H new ATOM 752 N CYS A 127 19.144 -8.168 -6.680 1.00 0.00 N ATOM 753 CA CYS A 127 18.439 -6.990 -7.199 1.00 0.00 C ATOM 754 C CYS A 127 17.335 -7.368 -8.200 1.00 0.00 C ATOM 755 O CYS A 127 17.402 -8.417 -8.847 1.00 0.00 O ATOM 756 CB CYS A 127 19.454 -6.035 -7.843 1.00 0.00 C ATOM 757 SG CYS A 127 20.631 -5.418 -6.602 1.00 0.00 S ATOM 0 H CYS A 127 19.797 -8.572 -7.351 1.00 0.00 H new ATOM 0 HA CYS A 127 17.946 -6.493 -6.364 1.00 0.00 H new ATOM 0 HB2 CYS A 127 19.993 -6.551 -8.638 1.00 0.00 H new ATOM 0 HB3 CYS A 127 18.931 -5.197 -8.304 1.00 0.00 H new ATOM 0 HG CYS A 127 21.480 -4.614 -7.171 1.00 0.00 H new ATOM 763 N LEU A 128 16.333 -6.494 -8.347 1.00 0.00 N ATOM 764 CA LEU A 128 15.168 -6.675 -9.225 1.00 0.00 C ATOM 765 C LEU A 128 14.704 -5.346 -9.848 1.00 0.00 C ATOM 766 O LEU A 128 14.937 -4.261 -9.302 1.00 0.00 O ATOM 767 CB LEU A 128 14.002 -7.285 -8.414 1.00 0.00 C ATOM 768 CG LEU A 128 14.127 -8.770 -8.025 1.00 0.00 C ATOM 769 CD1 LEU A 128 12.913 -9.165 -7.186 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.167 -9.700 -9.241 1.00 0.00 C ATOM 0 H LEU A 128 16.309 -5.609 -7.840 1.00 0.00 H new ATOM 0 HA LEU A 128 15.465 -7.343 -10.034 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.884 -6.703 -7.500 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.086 -7.161 -8.991 1.00 0.00 H new ATOM 0 HG LEU A 128 15.063 -8.878 -7.477 1.00 0.00 H new ATOM 0 HD11 LEU A 128 12.991 -10.215 -6.905 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.877 -8.550 -6.287 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.004 -9.012 -7.767 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.256 -10.733 -8.906 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.250 -9.583 -9.819 1.00 0.00 H new ATOM 0 HD23 LEU A 128 15.024 -9.446 -9.865 1.00 0.00 H new ATOM 782 N LYS A 129 14.004 -5.442 -10.984 1.00 0.00 N ATOM 783 CA LYS A 129 13.286 -4.323 -11.616 1.00 0.00 C ATOM 784 C LYS A 129 12.020 -3.972 -10.822 1.00 0.00 C ATOM 785 O LYS A 129 11.416 -4.835 -10.180 1.00 0.00 O ATOM 786 CB LYS A 129 12.889 -4.705 -13.060 1.00 0.00 C ATOM 787 CG LYS A 129 14.053 -5.121 -13.981 1.00 0.00 C ATOM 788 CD LYS A 129 15.115 -4.036 -14.220 1.00 0.00 C ATOM 789 CE LYS A 129 14.535 -2.811 -14.939 1.00 0.00 C ATOM 790 NZ LYS A 129 15.591 -1.816 -15.255 1.00 0.00 N ATOM 0 H LYS A 129 13.917 -6.316 -11.502 1.00 0.00 H new ATOM 0 HA LYS A 129 13.947 -3.456 -11.630 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.173 -5.525 -13.016 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.375 -3.857 -13.513 1.00 0.00 H new ATOM 0 HG2 LYS A 129 14.540 -5.996 -13.552 1.00 0.00 H new ATOM 0 HG3 LYS A 129 13.643 -5.425 -14.944 1.00 0.00 H new ATOM 0 HD2 LYS A 129 15.540 -3.728 -13.265 1.00 0.00 H new ATOM 0 HD3 LYS A 129 15.930 -4.451 -14.812 1.00 0.00 H new ATOM 0 HE2 LYS A 129 14.044 -3.127 -15.859 1.00 0.00 H new ATOM 0 HE3 LYS A 129 13.772 -2.348 -14.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 15.166 -1.001 -15.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 16.043 -1.497 -14.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 16.305 -2.252 -15.872 1.00 0.00 H new ATOM 804 N ARG A 130 11.540 -2.731 -10.957 1.00 0.00 N ATOM 805 CA ARG A 130 10.219 -2.289 -10.451 1.00 0.00 C ATOM 806 C ARG A 130 9.033 -3.104 -10.992 1.00 0.00 C ATOM 807 O ARG A 130 8.007 -3.220 -10.327 1.00 0.00 O ATOM 808 CB ARG A 130 10.039 -0.791 -10.677 1.00 0.00 C ATOM 809 CG ARG A 130 10.039 -0.363 -12.152 1.00 0.00 C ATOM 810 CD ARG A 130 10.227 1.152 -12.194 1.00 0.00 C ATOM 811 NE ARG A 130 9.007 1.890 -11.804 1.00 0.00 N ATOM 812 CZ ARG A 130 8.001 2.242 -12.586 1.00 0.00 C ATOM 813 NH1 ARG A 130 7.958 1.936 -13.852 1.00 0.00 N ATOM 814 NH2 ARG A 130 7.000 2.919 -12.100 1.00 0.00 N ATOM 0 H ARG A 130 12.059 -1.989 -11.426 1.00 0.00 H new ATOM 0 HA ARG A 130 10.217 -2.485 -9.379 1.00 0.00 H new ATOM 0 HB2 ARG A 130 9.099 -0.478 -10.221 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.837 -0.260 -10.158 1.00 0.00 H new ATOM 0 HG2 ARG A 130 10.840 -0.863 -12.696 1.00 0.00 H new ATOM 0 HG3 ARG A 130 9.103 -0.646 -12.633 1.00 0.00 H new ATOM 0 HD2 ARG A 130 11.044 1.431 -11.528 1.00 0.00 H new ATOM 0 HD3 ARG A 130 10.520 1.450 -13.201 1.00 0.00 H new ATOM 0 HE ARG A 130 8.933 2.157 -10.822 1.00 0.00 H new ATOM 0 HH11 ARG A 130 8.720 1.405 -14.275 1.00 0.00 H new ATOM 0 HH12 ARG A 130 7.163 2.227 -14.420 1.00 0.00 H new ATOM 0 HH21 ARG A 130 6.991 3.179 -11.114 1.00 0.00 H new ATOM 0 HH22 ARG A 130 6.225 3.189 -12.706 1.00 0.00 H new ATOM 828 N MET A 131 9.205 -3.720 -12.166 1.00 0.00 N ATOM 829 CA MET A 131 8.264 -4.665 -12.795 1.00 0.00 C ATOM 830 C MET A 131 8.088 -5.990 -12.021 1.00 0.00 C ATOM 831 O MET A 131 7.166 -6.755 -12.316 1.00 0.00 O ATOM 832 CB MET A 131 8.744 -4.978 -14.223 1.00 0.00 C ATOM 833 CG MET A 131 8.787 -3.734 -15.122 1.00 0.00 C ATOM 834 SD MET A 131 9.301 -4.050 -16.836 1.00 0.00 S ATOM 835 CE MET A 131 11.049 -4.472 -16.588 1.00 0.00 C ATOM 0 H MET A 131 10.040 -3.570 -12.733 1.00 0.00 H new ATOM 0 HA MET A 131 7.290 -4.175 -12.795 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.738 -5.423 -14.178 1.00 0.00 H new ATOM 0 HB3 MET A 131 8.083 -5.721 -14.669 1.00 0.00 H new ATOM 0 HG2 MET A 131 7.798 -3.276 -15.133 1.00 0.00 H new ATOM 0 HG3 MET A 131 9.470 -3.008 -14.681 1.00 0.00 H new ATOM 0 HE1 MET A 131 11.548 -4.537 -17.555 1.00 0.00 H new ATOM 0 HE2 MET A 131 11.527 -3.701 -15.984 1.00 0.00 H new ATOM 0 HE3 MET A 131 11.123 -5.432 -16.076 1.00 0.00 H new ATOM 845 N HIS A 132 8.948 -6.270 -11.035 1.00 0.00 N ATOM 846 CA HIS A 132 9.021 -7.540 -10.292 1.00 0.00 C ATOM 847 C HIS A 132 8.807 -7.367 -8.777 1.00 0.00 C ATOM 848 O HIS A 132 9.041 -8.308 -8.019 1.00 0.00 O ATOM 849 CB HIS A 132 10.373 -8.212 -10.593 1.00 0.00 C ATOM 850 CG HIS A 132 10.635 -8.498 -12.054 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.852 -8.288 -12.710 1.00 0.00 N ATOM 852 CD2 HIS A 132 9.736 -9.012 -12.946 1.00 0.00 C ATOM 853 CE1 HIS A 132 11.655 -8.672 -13.984 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.396 -9.110 -14.152 1.00 0.00 N ATOM 0 H HIS A 132 9.641 -5.593 -10.718 1.00 0.00 H new ATOM 0 HA HIS A 132 8.204 -8.178 -10.629 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.171 -7.573 -10.215 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.426 -9.150 -10.040 1.00 0.00 H new ATOM 0 HD2 HIS A 132 8.711 -9.287 -12.745 1.00 0.00 H new ATOM 0 HE1 HIS A 132 12.403 -8.634 -14.762 1.00 0.00 H new ATOM 0 HE2 HIS A 132 9.996 -9.456 -15.024 1.00 0.00 H new ATOM 862 N ILE A 133 8.346 -6.190 -8.333 1.00 0.00 N ATOM 863 CA ILE A 133 8.092 -5.843 -6.923 1.00 0.00 C ATOM 864 C ILE A 133 6.706 -5.181 -6.796 1.00 0.00 C ATOM 865 O ILE A 133 6.294 -4.395 -7.655 1.00 0.00 O ATOM 866 CB ILE A 133 9.211 -4.919 -6.362 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.621 -5.529 -6.569 1.00 0.00 C ATOM 868 CG2 ILE A 133 8.977 -4.617 -4.865 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.778 -4.653 -6.069 1.00 0.00 C ATOM 0 H ILE A 133 8.131 -5.422 -8.969 1.00 0.00 H new ATOM 0 HA ILE A 133 8.101 -6.756 -6.328 1.00 0.00 H new ATOM 0 HB ILE A 133 9.165 -3.985 -6.922 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.664 -6.491 -6.058 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.765 -5.725 -7.631 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.772 -3.969 -4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 133 8.016 -4.118 -4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 133 8.978 -5.550 -4.301 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.725 -5.160 -6.255 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.767 -3.699 -6.597 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.665 -4.477 -4.999 1.00 0.00 H new ATOM 881 N LYS A 134 6.001 -5.474 -5.698 1.00 0.00 N ATOM 882 CA LYS A 134 4.701 -4.905 -5.308 1.00 0.00 C ATOM 883 C LYS A 134 4.702 -4.519 -3.828 1.00 0.00 C ATOM 884 O LYS A 134 5.316 -5.179 -2.987 1.00 0.00 O ATOM 885 CB LYS A 134 3.583 -5.933 -5.552 1.00 0.00 C ATOM 886 CG LYS A 134 3.243 -6.216 -7.026 1.00 0.00 C ATOM 887 CD LYS A 134 2.452 -5.089 -7.708 1.00 0.00 C ATOM 888 CE LYS A 134 1.072 -4.906 -7.058 1.00 0.00 C ATOM 889 NZ LYS A 134 0.261 -3.888 -7.774 1.00 0.00 N ATOM 0 H LYS A 134 6.340 -6.153 -5.017 1.00 0.00 H new ATOM 0 HA LYS A 134 4.527 -4.014 -5.912 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.869 -6.872 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.680 -5.585 -5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 134 4.169 -6.382 -7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 134 2.666 -7.139 -7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 134 3.013 -4.157 -7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 134 2.331 -5.316 -8.767 1.00 0.00 H new ATOM 0 HE2 LYS A 134 0.542 -5.858 -7.055 1.00 0.00 H new ATOM 0 HE3 LYS A 134 1.196 -4.607 -6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 -0.664 -3.790 -7.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 0.756 -2.974 -7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 0.122 -4.186 -8.761 1.00 0.00 H new ATOM 903 N ALA A 135 3.963 -3.463 -3.514 1.00 0.00 N ATOM 904 CA ALA A 135 3.738 -3.003 -2.146 1.00 0.00 C ATOM 905 C ALA A 135 2.790 -3.956 -1.393 1.00 0.00 C ATOM 906 O ALA A 135 1.814 -4.452 -1.962 1.00 0.00 O ATOM 907 CB ALA A 135 3.175 -1.577 -2.203 1.00 0.00 C ATOM 0 H ALA A 135 3.493 -2.890 -4.215 1.00 0.00 H new ATOM 0 HA ALA A 135 4.679 -2.999 -1.595 1.00 0.00 H new ATOM 0 HB1 ALA A 135 3.000 -1.214 -1.190 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.889 -0.924 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 135 2.235 -1.579 -2.756 1.00 0.00 H new ATOM 913 N MET A 136 3.061 -4.193 -0.107 1.00 0.00 N ATOM 914 CA MET A 136 2.198 -4.991 0.773 1.00 0.00 C ATOM 915 C MET A 136 0.832 -4.290 0.971 1.00 0.00 C ATOM 916 O MET A 136 0.816 -3.135 1.415 1.00 0.00 O ATOM 917 CB MET A 136 2.924 -5.193 2.114 1.00 0.00 C ATOM 918 CG MET A 136 2.235 -6.223 3.017 1.00 0.00 C ATOM 919 SD MET A 136 2.280 -7.942 2.428 1.00 0.00 S ATOM 920 CE MET A 136 4.053 -8.302 2.577 1.00 0.00 C ATOM 0 H MET A 136 3.894 -3.833 0.359 1.00 0.00 H new ATOM 0 HA MET A 136 1.999 -5.963 0.323 1.00 0.00 H new ATOM 0 HB2 MET A 136 3.948 -5.513 1.922 1.00 0.00 H new ATOM 0 HB3 MET A 136 2.981 -4.239 2.638 1.00 0.00 H new ATOM 0 HG2 MET A 136 2.699 -6.184 4.002 1.00 0.00 H new ATOM 0 HG3 MET A 136 1.193 -5.929 3.144 1.00 0.00 H new ATOM 0 HE1 MET A 136 4.220 -9.371 2.442 1.00 0.00 H new ATOM 0 HE2 MET A 136 4.602 -7.750 1.814 1.00 0.00 H new ATOM 0 HE3 MET A 136 4.403 -8.002 3.565 1.00 0.00 H new