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 180:sc= 0 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot 180:sc= 0 USER MOD Single : A 106 LYS NZ :NH3+ 161:sc= 1.22 (180deg=1.05) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 GLN : amide:sc= 1.02 K(o=1,f=0) 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=-0.086) USER MOD Single : A 134 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.405) USER MOD Single : A 136 MET CE :methyl -169:sc= 0 (180deg=-0.108) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 9.593 3.446 -2.664 1.00 0.00 N ATOM 101 CA PHE A 87 9.506 2.436 -1.603 1.00 0.00 C ATOM 102 C PHE A 87 10.186 2.920 -0.305 1.00 0.00 C ATOM 103 O PHE A 87 10.694 4.043 -0.231 1.00 0.00 O ATOM 104 CB PHE A 87 10.124 1.121 -2.127 1.00 0.00 C ATOM 105 CG PHE A 87 9.191 0.286 -2.986 1.00 0.00 C ATOM 106 CD1 PHE A 87 8.188 -0.489 -2.373 1.00 0.00 C ATOM 107 CD2 PHE A 87 9.331 0.258 -4.388 1.00 0.00 C ATOM 108 CE1 PHE A 87 7.330 -1.286 -3.151 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.470 -0.540 -5.168 1.00 0.00 C ATOM 110 CZ PHE A 87 7.469 -1.311 -4.548 1.00 0.00 C ATOM 0 HA PHE A 87 8.461 2.261 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 87 11.016 1.359 -2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.448 0.522 -1.276 1.00 0.00 H new ATOM 0 HD1 PHE A 87 8.077 -0.471 -1.299 1.00 0.00 H new ATOM 0 HD2 PHE A 87 10.099 0.849 -4.865 1.00 0.00 H new ATOM 0 HE1 PHE A 87 6.564 -1.879 -2.674 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.578 -0.560 -6.242 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.808 -1.921 -5.146 1.00 0.00 H new ATOM 120 N LYS A 88 10.196 2.064 0.726 1.00 0.00 N ATOM 121 CA LYS A 88 10.737 2.333 2.068 1.00 0.00 C ATOM 122 C LYS A 88 11.874 1.350 2.380 1.00 0.00 C ATOM 123 O LYS A 88 11.710 0.137 2.238 1.00 0.00 O ATOM 124 CB LYS A 88 9.596 2.195 3.096 1.00 0.00 C ATOM 125 CG LYS A 88 8.403 3.148 2.911 1.00 0.00 C ATOM 126 CD LYS A 88 8.767 4.617 3.148 1.00 0.00 C ATOM 127 CE LYS A 88 7.512 5.488 3.000 1.00 0.00 C ATOM 128 NZ LYS A 88 7.810 6.923 3.237 1.00 0.00 N ATOM 0 H LYS A 88 9.810 1.123 0.645 1.00 0.00 H new ATOM 0 HA LYS A 88 11.143 3.343 2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 88 9.226 1.170 3.063 1.00 0.00 H new ATOM 0 HB3 LYS A 88 10.010 2.352 4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 88 8.009 3.036 1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 88 7.607 2.862 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 88 9.193 4.741 4.144 1.00 0.00 H new ATOM 0 HD3 LYS A 88 9.528 4.933 2.435 1.00 0.00 H new ATOM 0 HE2 LYS A 88 7.098 5.363 2.000 1.00 0.00 H new ATOM 0 HE3 LYS A 88 6.751 5.153 3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 6.939 7.481 3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 8.182 7.046 4.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 8.518 7.249 2.548 1.00 0.00 H new ATOM 142 N ALA A 89 13.033 1.863 2.790 1.00 0.00 N ATOM 143 CA ALA A 89 14.184 1.039 3.172 1.00 0.00 C ATOM 144 C ALA A 89 13.879 0.196 4.429 1.00 0.00 C ATOM 145 O ALA A 89 13.334 0.704 5.415 1.00 0.00 O ATOM 146 CB ALA A 89 15.391 1.960 3.383 1.00 0.00 C ATOM 0 H ALA A 89 13.203 2.866 2.868 1.00 0.00 H new ATOM 0 HA ALA A 89 14.409 0.329 2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.258 1.364 3.668 1.00 0.00 H new ATOM 0 HB2 ALA A 89 15.607 2.495 2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 89 15.168 2.677 4.173 1.00 0.00 H new ATOM 152 N GLY A 90 14.224 -1.094 4.397 1.00 0.00 N ATOM 153 CA GLY A 90 13.961 -2.060 5.470 1.00 0.00 C ATOM 154 C GLY A 90 12.508 -2.555 5.559 1.00 0.00 C ATOM 155 O GLY A 90 12.184 -3.316 6.471 1.00 0.00 O ATOM 0 H GLY A 90 14.708 -1.508 3.601 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.614 -2.921 5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 90 14.233 -1.605 6.422 1.00 0.00 H new ATOM 159 N GLU A 91 11.626 -2.137 4.646 1.00 0.00 N ATOM 160 CA GLU A 91 10.202 -2.500 4.643 1.00 0.00 C ATOM 161 C GLU A 91 9.927 -3.790 3.850 1.00 0.00 C ATOM 162 O GLU A 91 10.670 -4.149 2.930 1.00 0.00 O ATOM 163 CB GLU A 91 9.411 -1.310 4.076 1.00 0.00 C ATOM 164 CG GLU A 91 7.883 -1.370 4.213 1.00 0.00 C ATOM 165 CD GLU A 91 7.428 -1.614 5.663 1.00 0.00 C ATOM 166 OE1 GLU A 91 7.319 -2.796 6.068 1.00 0.00 O ATOM 167 OE2 GLU A 91 7.191 -0.630 6.405 1.00 0.00 O ATOM 0 H GLU A 91 11.885 -1.525 3.872 1.00 0.00 H new ATOM 0 HA GLU A 91 9.883 -2.712 5.664 1.00 0.00 H new ATOM 0 HB2 GLU A 91 9.761 -0.403 4.568 1.00 0.00 H new ATOM 0 HB3 GLU A 91 9.654 -1.213 3.018 1.00 0.00 H new ATOM 0 HG2 GLU A 91 7.453 -0.435 3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.496 -2.165 3.576 1.00 0.00 H new ATOM 174 N GLU A 92 8.845 -4.488 4.201 1.00 0.00 N ATOM 175 CA GLU A 92 8.424 -5.734 3.555 1.00 0.00 C ATOM 176 C GLU A 92 7.467 -5.492 2.374 1.00 0.00 C ATOM 177 O GLU A 92 6.597 -4.616 2.405 1.00 0.00 O ATOM 178 CB GLU A 92 7.781 -6.687 4.575 1.00 0.00 C ATOM 179 CG GLU A 92 8.808 -7.218 5.584 1.00 0.00 C ATOM 180 CD GLU A 92 8.162 -8.240 6.538 1.00 0.00 C ATOM 181 OE1 GLU A 92 8.132 -9.449 6.210 1.00 0.00 O ATOM 182 OE2 GLU A 92 7.691 -7.841 7.633 1.00 0.00 O ATOM 0 H GLU A 92 8.225 -4.198 4.957 1.00 0.00 H new ATOM 0 HA GLU A 92 9.324 -6.197 3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 92 6.984 -6.167 5.107 1.00 0.00 H new ATOM 0 HB3 GLU A 92 7.320 -7.524 4.050 1.00 0.00 H new ATOM 0 HG2 GLU A 92 9.638 -7.684 5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 92 9.222 -6.389 6.158 1.00 0.00 H new ATOM 189 N VAL A 93 7.632 -6.302 1.327 1.00 0.00 N ATOM 190 CA VAL A 93 6.999 -6.176 0.002 1.00 0.00 C ATOM 191 C VAL A 93 6.722 -7.560 -0.606 1.00 0.00 C ATOM 192 O VAL A 93 7.133 -8.584 -0.054 1.00 0.00 O ATOM 193 CB VAL A 93 7.888 -5.338 -0.950 1.00 0.00 C ATOM 194 CG1 VAL A 93 7.997 -3.883 -0.480 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.298 -5.917 -1.134 1.00 0.00 C ATOM 0 H VAL A 93 8.247 -7.114 1.379 1.00 0.00 H new ATOM 0 HA VAL A 93 6.047 -5.661 0.131 1.00 0.00 H new ATOM 0 HB VAL A 93 7.387 -5.375 -1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.628 -3.324 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 93 7.004 -3.435 -0.451 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.437 -3.855 0.517 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.867 -5.281 -1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.802 -5.960 -0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.227 -6.921 -1.552 1.00 0.00 H new ATOM 205 N LEU A 94 6.052 -7.596 -1.761 1.00 0.00 N ATOM 206 CA LEU A 94 5.815 -8.807 -2.551 1.00 0.00 C ATOM 207 C LEU A 94 6.644 -8.743 -3.838 1.00 0.00 C ATOM 208 O LEU A 94 6.536 -7.778 -4.594 1.00 0.00 O ATOM 209 CB LEU A 94 4.315 -8.922 -2.876 1.00 0.00 C ATOM 210 CG LEU A 94 3.401 -9.124 -1.651 1.00 0.00 C ATOM 211 CD1 LEU A 94 1.945 -9.161 -2.117 1.00 0.00 C ATOM 212 CD2 LEU A 94 3.699 -10.426 -0.904 1.00 0.00 C ATOM 0 H LEU A 94 5.648 -6.760 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 94 6.116 -9.687 -1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.001 -8.020 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.169 -9.757 -3.562 1.00 0.00 H new ATOM 0 HG LEU A 94 3.585 -8.294 -0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 94 1.291 -9.304 -1.257 1.00 0.00 H new ATOM 0 HD12 LEU A 94 1.697 -8.221 -2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 94 1.808 -9.985 -2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 94 3.027 -10.518 -0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 94 3.552 -11.272 -1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.731 -10.416 -0.554 1.00 0.00 H new ATOM 224 N ALA A 95 7.471 -9.753 -4.102 1.00 0.00 N ATOM 225 CA ALA A 95 8.404 -9.748 -5.231 1.00 0.00 C ATOM 226 C ALA A 95 8.559 -11.136 -5.882 1.00 0.00 C ATOM 227 O ALA A 95 8.312 -12.171 -5.256 1.00 0.00 O ATOM 228 CB ALA A 95 9.739 -9.179 -4.734 1.00 0.00 C ATOM 0 H ALA A 95 7.514 -10.602 -3.538 1.00 0.00 H new ATOM 0 HA ALA A 95 8.009 -9.117 -6.027 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.456 -9.163 -5.555 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.587 -8.165 -4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.124 -9.805 -3.929 1.00 0.00 H new ATOM 234 N ARG A 96 8.938 -11.152 -7.165 1.00 0.00 N ATOM 235 CA ARG A 96 9.040 -12.363 -8.004 1.00 0.00 C ATOM 236 C ARG A 96 10.428 -13.012 -7.897 1.00 0.00 C ATOM 237 O ARG A 96 11.428 -12.304 -7.775 1.00 0.00 O ATOM 238 CB ARG A 96 8.681 -11.953 -9.447 1.00 0.00 C ATOM 239 CG ARG A 96 8.595 -13.125 -10.435 1.00 0.00 C ATOM 240 CD ARG A 96 9.905 -13.375 -11.191 1.00 0.00 C ATOM 241 NE ARG A 96 9.835 -14.634 -11.951 1.00 0.00 N ATOM 242 CZ ARG A 96 10.812 -15.200 -12.633 1.00 0.00 C ATOM 243 NH1 ARG A 96 12.003 -14.677 -12.704 1.00 0.00 N ATOM 244 NH2 ARG A 96 10.610 -16.320 -13.262 1.00 0.00 N ATOM 0 H ARG A 96 9.191 -10.301 -7.667 1.00 0.00 H new ATOM 0 HA ARG A 96 8.345 -13.129 -7.660 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.724 -11.431 -9.436 1.00 0.00 H new ATOM 0 HB3 ARG A 96 9.427 -11.244 -9.807 1.00 0.00 H new ATOM 0 HG2 ARG A 96 8.318 -14.029 -9.893 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.800 -12.928 -11.154 1.00 0.00 H new ATOM 0 HD2 ARG A 96 10.103 -12.545 -11.870 1.00 0.00 H new ATOM 0 HD3 ARG A 96 10.735 -13.416 -10.486 1.00 0.00 H new ATOM 0 HE ARG A 96 8.938 -15.119 -11.950 1.00 0.00 H new ATOM 0 HH11 ARG A 96 12.205 -13.801 -12.222 1.00 0.00 H new ATOM 0 HH12 ARG A 96 12.734 -15.144 -13.241 1.00 0.00 H new ATOM 0 HH21 ARG A 96 9.693 -16.765 -13.229 1.00 0.00 H new ATOM 0 HH22 ARG A 96 11.369 -16.754 -13.788 1.00 0.00 H new ATOM 258 N TRP A 97 10.505 -14.346 -7.996 1.00 0.00 N ATOM 259 CA TRP A 97 11.782 -15.087 -7.899 1.00 0.00 C ATOM 260 C TRP A 97 11.917 -16.324 -8.813 1.00 0.00 C ATOM 261 O TRP A 97 13.028 -16.627 -9.251 1.00 0.00 O ATOM 262 CB TRP A 97 12.004 -15.487 -6.430 1.00 0.00 C ATOM 263 CG TRP A 97 13.427 -15.746 -6.022 1.00 0.00 C ATOM 264 CD1 TRP A 97 13.981 -16.955 -5.772 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.479 -14.768 -5.738 1.00 0.00 C ATOM 266 NE1 TRP A 97 15.291 -16.796 -5.361 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.638 -15.465 -5.278 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.563 -13.360 -5.793 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.795 -14.798 -4.848 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.707 -12.680 -5.326 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.807 -13.397 -4.829 1.00 0.00 C ATOM 0 H TRP A 97 9.692 -14.944 -8.145 1.00 0.00 H new ATOM 0 HA TRP A 97 12.551 -14.405 -8.261 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.604 -14.696 -5.795 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.420 -16.385 -6.227 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.475 -17.903 -5.878 1.00 0.00 H new ATOM 0 HE1 TRP A 97 15.922 -17.568 -5.146 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.738 -12.794 -6.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.665 -15.357 -4.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 15.737 -11.601 -5.351 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.662 -12.869 -4.432 1.00 0.00 H new ATOM 282 N THR A 98 10.821 -17.025 -9.139 1.00 0.00 N ATOM 283 CA THR A 98 10.863 -18.350 -9.814 1.00 0.00 C ATOM 284 C THR A 98 9.816 -18.575 -10.914 1.00 0.00 C ATOM 285 O THR A 98 10.073 -19.325 -11.857 1.00 0.00 O ATOM 286 CB THR A 98 10.666 -19.482 -8.788 1.00 0.00 C ATOM 287 OG1 THR A 98 9.527 -19.221 -7.992 1.00 0.00 O ATOM 288 CG2 THR A 98 11.852 -19.634 -7.838 1.00 0.00 C ATOM 0 H THR A 98 9.875 -16.697 -8.946 1.00 0.00 H new ATOM 0 HA THR A 98 11.845 -18.361 -10.287 1.00 0.00 H new ATOM 0 HB THR A 98 10.555 -20.398 -9.368 1.00 0.00 H new ATOM 0 HG1 THR A 98 9.408 -19.946 -7.343 1.00 0.00 H new ATOM 0 HG21 THR A 98 11.656 -20.446 -7.138 1.00 0.00 H new ATOM 0 HG22 THR A 98 12.751 -19.858 -8.412 1.00 0.00 H new ATOM 0 HG23 THR A 98 11.997 -18.706 -7.285 1.00 0.00 H new ATOM 296 N ASP A 99 8.651 -17.928 -10.829 1.00 0.00 N ATOM 297 CA ASP A 99 7.462 -18.169 -11.667 1.00 0.00 C ATOM 298 C ASP A 99 6.687 -16.850 -11.879 1.00 0.00 C ATOM 299 O ASP A 99 7.198 -15.772 -11.567 1.00 0.00 O ATOM 300 CB ASP A 99 6.590 -19.246 -10.983 1.00 0.00 C ATOM 301 CG ASP A 99 7.174 -20.661 -11.136 1.00 0.00 C ATOM 302 OD1 ASP A 99 7.106 -21.216 -12.260 1.00 0.00 O ATOM 303 OD2 ASP A 99 7.650 -21.245 -10.134 1.00 0.00 O ATOM 0 H ASP A 99 8.499 -17.187 -10.145 1.00 0.00 H new ATOM 0 HA ASP A 99 7.755 -18.531 -12.653 1.00 0.00 H new ATOM 0 HB2 ASP A 99 6.491 -19.010 -9.923 1.00 0.00 H new ATOM 0 HB3 ASP A 99 5.587 -19.222 -11.410 1.00 0.00 H new ATOM 308 N CYS A 100 5.456 -16.900 -12.400 1.00 0.00 N ATOM 309 CA CYS A 100 4.543 -15.746 -12.445 1.00 0.00 C ATOM 310 C CYS A 100 4.065 -15.274 -11.048 1.00 0.00 C ATOM 311 O CYS A 100 3.493 -14.187 -10.925 1.00 0.00 O ATOM 312 CB CYS A 100 3.334 -16.109 -13.324 1.00 0.00 C ATOM 313 SG CYS A 100 3.863 -16.531 -15.014 1.00 0.00 S ATOM 0 H CYS A 100 5.060 -17.748 -12.806 1.00 0.00 H new ATOM 0 HA CYS A 100 5.098 -14.908 -12.867 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.800 -16.952 -12.885 1.00 0.00 H new ATOM 0 HB3 CYS A 100 2.637 -15.271 -13.355 1.00 0.00 H new ATOM 0 HG CYS A 100 2.822 -16.835 -15.731 1.00 0.00 H new ATOM 319 N ARG A 101 4.274 -16.094 -10.004 1.00 0.00 N ATOM 320 CA ARG A 101 3.946 -15.810 -8.594 1.00 0.00 C ATOM 321 C ARG A 101 4.830 -14.717 -7.970 1.00 0.00 C ATOM 322 O ARG A 101 5.903 -14.387 -8.479 1.00 0.00 O ATOM 323 CB ARG A 101 4.065 -17.112 -7.773 1.00 0.00 C ATOM 324 CG ARG A 101 2.970 -18.135 -8.127 1.00 0.00 C ATOM 325 CD ARG A 101 3.068 -19.410 -7.277 1.00 0.00 C ATOM 326 NE ARG A 101 2.815 -19.150 -5.843 1.00 0.00 N ATOM 327 CZ ARG A 101 2.937 -20.013 -4.852 1.00 0.00 C ATOM 328 NH1 ARG A 101 3.297 -21.250 -5.049 1.00 0.00 N ATOM 329 NH2 ARG A 101 2.704 -19.643 -3.626 1.00 0.00 N ATOM 0 H ARG A 101 4.695 -17.015 -10.124 1.00 0.00 H new ATOM 0 HA ARG A 101 2.925 -15.430 -8.573 1.00 0.00 H new ATOM 0 HB2 ARG A 101 5.044 -17.558 -7.946 1.00 0.00 H new ATOM 0 HB3 ARG A 101 4.006 -16.875 -6.711 1.00 0.00 H new ATOM 0 HG2 ARG A 101 1.990 -17.680 -7.983 1.00 0.00 H new ATOM 0 HG3 ARG A 101 3.048 -18.397 -9.182 1.00 0.00 H new ATOM 0 HD2 ARG A 101 2.350 -20.144 -7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 101 4.059 -19.847 -7.395 1.00 0.00 H new ATOM 0 HE ARG A 101 2.516 -18.207 -5.595 1.00 0.00 H new ATOM 0 HH11 ARG A 101 3.495 -21.579 -5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 101 3.381 -21.889 -4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 101 2.426 -18.682 -3.427 1.00 0.00 H new ATOM 0 HH22 ARG A 101 2.800 -20.314 -2.864 1.00 0.00 H new ATOM 343 N TYR A 102 4.400 -14.230 -6.806 1.00 0.00 N ATOM 344 CA TYR A 102 5.128 -13.291 -5.945 1.00 0.00 C ATOM 345 C TYR A 102 5.175 -13.827 -4.504 1.00 0.00 C ATOM 346 O TYR A 102 4.274 -14.551 -4.066 1.00 0.00 O ATOM 347 CB TYR A 102 4.462 -11.902 -5.980 1.00 0.00 C ATOM 348 CG TYR A 102 4.295 -11.303 -7.364 1.00 0.00 C ATOM 349 CD1 TYR A 102 3.133 -11.581 -8.115 1.00 0.00 C ATOM 350 CD2 TYR A 102 5.298 -10.479 -7.909 1.00 0.00 C ATOM 351 CE1 TYR A 102 2.989 -11.064 -9.415 1.00 0.00 C ATOM 352 CE2 TYR A 102 5.155 -9.956 -9.210 1.00 0.00 C ATOM 353 CZ TYR A 102 4.005 -10.256 -9.969 1.00 0.00 C ATOM 354 OH TYR A 102 3.871 -9.753 -11.226 1.00 0.00 O ATOM 0 H TYR A 102 3.493 -14.490 -6.418 1.00 0.00 H new ATOM 0 HA TYR A 102 6.148 -13.192 -6.317 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.480 -11.975 -5.512 1.00 0.00 H new ATOM 0 HB3 TYR A 102 5.054 -11.217 -5.374 1.00 0.00 H new ATOM 0 HD1 TYR A 102 2.351 -12.193 -7.690 1.00 0.00 H new ATOM 0 HD2 TYR A 102 6.179 -10.247 -7.329 1.00 0.00 H new ATOM 0 HE1 TYR A 102 2.101 -11.285 -9.989 1.00 0.00 H new ATOM 0 HE2 TYR A 102 5.927 -9.325 -9.626 1.00 0.00 H new ATOM 0 HH TYR A 102 4.661 -9.218 -11.450 1.00 0.00 H new ATOM 364 N TYR A 103 6.216 -13.450 -3.763 1.00 0.00 N ATOM 365 CA TYR A 103 6.551 -13.976 -2.435 1.00 0.00 C ATOM 366 C TYR A 103 7.016 -12.843 -1.501 1.00 0.00 C ATOM 367 O TYR A 103 7.495 -11.813 -1.992 1.00 0.00 O ATOM 368 CB TYR A 103 7.669 -15.022 -2.593 1.00 0.00 C ATOM 369 CG TYR A 103 7.349 -16.174 -3.530 1.00 0.00 C ATOM 370 CD1 TYR A 103 6.595 -17.269 -3.063 1.00 0.00 C ATOM 371 CD2 TYR A 103 7.807 -16.150 -4.863 1.00 0.00 C ATOM 372 CE1 TYR A 103 6.304 -18.345 -3.925 1.00 0.00 C ATOM 373 CE2 TYR A 103 7.515 -17.223 -5.728 1.00 0.00 C ATOM 374 CZ TYR A 103 6.766 -18.325 -5.260 1.00 0.00 C ATOM 375 OH TYR A 103 6.499 -19.367 -6.090 1.00 0.00 O ATOM 0 H TYR A 103 6.877 -12.742 -4.082 1.00 0.00 H new ATOM 0 HA TYR A 103 5.667 -14.434 -1.991 1.00 0.00 H new ATOM 0 HB2 TYR A 103 8.566 -14.520 -2.954 1.00 0.00 H new ATOM 0 HB3 TYR A 103 7.905 -15.429 -1.610 1.00 0.00 H new ATOM 0 HD1 TYR A 103 6.240 -17.284 -2.043 1.00 0.00 H new ATOM 0 HD2 TYR A 103 8.382 -15.309 -5.221 1.00 0.00 H new ATOM 0 HE1 TYR A 103 5.728 -19.185 -3.565 1.00 0.00 H new ATOM 0 HE2 TYR A 103 7.864 -17.203 -6.750 1.00 0.00 H new ATOM 0 HH TYR A 103 6.889 -19.191 -6.972 1.00 0.00 H new ATOM 385 N PRO A 104 6.904 -12.998 -0.166 1.00 0.00 N ATOM 386 CA PRO A 104 7.339 -11.975 0.780 1.00 0.00 C ATOM 387 C PRO A 104 8.863 -11.782 0.754 1.00 0.00 C ATOM 388 O PRO A 104 9.637 -12.742 0.832 1.00 0.00 O ATOM 389 CB PRO A 104 6.829 -12.427 2.152 1.00 0.00 C ATOM 390 CG PRO A 104 6.705 -13.943 2.012 1.00 0.00 C ATOM 391 CD PRO A 104 6.320 -14.128 0.544 1.00 0.00 C ATOM 0 HA PRO A 104 6.933 -10.997 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.523 -12.154 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 104 5.871 -11.968 2.394 1.00 0.00 H new ATOM 0 HG2 PRO A 104 7.642 -14.447 2.249 1.00 0.00 H new ATOM 0 HG3 PRO A 104 5.946 -14.348 2.681 1.00 0.00 H new ATOM 0 HD2 PRO A 104 6.701 -15.073 0.156 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.237 -14.148 0.424 1.00 0.00 H new ATOM 399 N ALA A 105 9.285 -10.522 0.680 1.00 0.00 N ATOM 400 CA ALA A 105 10.681 -10.085 0.693 1.00 0.00 C ATOM 401 C ALA A 105 10.822 -8.742 1.438 1.00 0.00 C ATOM 402 O ALA A 105 9.825 -8.100 1.775 1.00 0.00 O ATOM 403 CB ALA A 105 11.168 -9.983 -0.762 1.00 0.00 C ATOM 0 H ALA A 105 8.634 -9.741 0.606 1.00 0.00 H new ATOM 0 HA ALA A 105 11.299 -10.807 1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.208 -9.658 -0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.086 -10.958 -1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.555 -9.260 -1.301 1.00 0.00 H new ATOM 409 N LYS A 106 12.061 -8.303 1.671 1.00 0.00 N ATOM 410 CA LYS A 106 12.426 -7.073 2.389 1.00 0.00 C ATOM 411 C LYS A 106 13.406 -6.258 1.545 1.00 0.00 C ATOM 412 O LYS A 106 14.396 -6.804 1.057 1.00 0.00 O ATOM 413 CB LYS A 106 13.013 -7.478 3.753 1.00 0.00 C ATOM 414 CG LYS A 106 13.533 -6.293 4.580 1.00 0.00 C ATOM 415 CD LYS A 106 13.934 -6.767 5.985 1.00 0.00 C ATOM 416 CE LYS A 106 14.634 -5.663 6.786 1.00 0.00 C ATOM 417 NZ LYS A 106 16.081 -5.562 6.456 1.00 0.00 N ATOM 0 H LYS A 106 12.880 -8.819 1.349 1.00 0.00 H new ATOM 0 HA LYS A 106 11.558 -6.437 2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.248 -8.001 4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.829 -8.183 3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 106 14.390 -5.840 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 106 12.764 -5.524 4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 106 13.046 -7.098 6.523 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.596 -7.629 5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 106 14.150 -4.708 6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 106 14.519 -5.861 7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 16.441 -4.633 6.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 16.603 -6.312 6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 16.211 -5.670 5.430 1.00 0.00 H new ATOM 431 N ILE A 107 13.125 -4.971 1.348 1.00 0.00 N ATOM 432 CA ILE A 107 13.990 -4.062 0.578 1.00 0.00 C ATOM 433 C ILE A 107 15.203 -3.663 1.427 1.00 0.00 C ATOM 434 O ILE A 107 15.055 -3.070 2.495 1.00 0.00 O ATOM 435 CB ILE A 107 13.195 -2.835 0.077 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.143 -3.312 -0.952 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.127 -1.791 -0.564 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.206 -2.225 -1.485 1.00 0.00 C ATOM 0 H ILE A 107 12.287 -4.522 1.718 1.00 0.00 H new ATOM 0 HA ILE A 107 14.357 -4.577 -0.310 1.00 0.00 H new ATOM 0 HB ILE A 107 12.702 -2.360 0.925 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.664 -3.765 -1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.540 -4.095 -0.493 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.539 -0.940 -0.907 1.00 0.00 H new ATOM 0 HG22 ILE A 107 14.857 -1.455 0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.646 -2.238 -1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.508 -2.664 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.650 -1.786 -0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.792 -1.450 -1.980 1.00 0.00 H new ATOM 450 N GLU A 108 16.406 -3.962 0.938 1.00 0.00 N ATOM 451 CA GLU A 108 17.668 -3.701 1.648 1.00 0.00 C ATOM 452 C GLU A 108 18.330 -2.381 1.216 1.00 0.00 C ATOM 453 O GLU A 108 19.032 -1.755 2.014 1.00 0.00 O ATOM 454 CB GLU A 108 18.651 -4.864 1.416 1.00 0.00 C ATOM 455 CG GLU A 108 18.133 -6.267 1.782 1.00 0.00 C ATOM 456 CD GLU A 108 17.921 -6.488 3.293 1.00 0.00 C ATOM 457 OE1 GLU A 108 17.132 -5.749 3.927 1.00 0.00 O ATOM 458 OE2 GLU A 108 18.528 -7.428 3.862 1.00 0.00 O ATOM 0 H GLU A 108 16.538 -4.398 0.026 1.00 0.00 H new ATOM 0 HA GLU A 108 17.424 -3.615 2.707 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.938 -4.867 0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.555 -4.670 1.993 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.189 -6.440 1.265 1.00 0.00 H new ATOM 0 HG3 GLU A 108 18.839 -7.011 1.413 1.00 0.00 H new ATOM 465 N ALA A 109 18.084 -1.934 -0.023 1.00 0.00 N ATOM 466 CA ALA A 109 18.534 -0.647 -0.563 1.00 0.00 C ATOM 467 C ALA A 109 17.679 -0.207 -1.769 1.00 0.00 C ATOM 468 O ALA A 109 17.081 -1.031 -2.469 1.00 0.00 O ATOM 469 CB ALA A 109 20.016 -0.743 -0.960 1.00 0.00 C ATOM 0 H ALA A 109 17.548 -2.478 -0.699 1.00 0.00 H new ATOM 0 HA ALA A 109 18.415 0.109 0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.348 0.215 -1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.612 -0.995 -0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 109 20.140 -1.516 -1.718 1.00 0.00 H new ATOM 475 N ILE A 110 17.656 1.104 -2.030 1.00 0.00 N ATOM 476 CA ILE A 110 16.820 1.764 -3.047 1.00 0.00 C ATOM 477 C ILE A 110 17.694 2.724 -3.863 1.00 0.00 C ATOM 478 O ILE A 110 18.377 3.581 -3.293 1.00 0.00 O ATOM 479 CB ILE A 110 15.645 2.518 -2.367 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.715 1.528 -1.627 1.00 0.00 C ATOM 481 CG2 ILE A 110 14.854 3.347 -3.400 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.579 2.177 -0.828 1.00 0.00 C ATOM 0 H ILE A 110 18.242 1.764 -1.519 1.00 0.00 H new ATOM 0 HA ILE A 110 16.392 1.018 -3.717 1.00 0.00 H new ATOM 0 HB ILE A 110 16.063 3.206 -1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.281 0.846 -2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.318 0.926 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.036 3.866 -2.900 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.517 4.077 -3.865 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.450 2.685 -4.165 1.00 0.00 H new ATOM 0 HD11 ILE A 110 12.984 1.401 -0.346 1.00 0.00 H new ATOM 0 HD12 ILE A 110 13.999 2.836 -0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 110 12.946 2.755 -1.500 1.00 0.00 H new ATOM 566 N PHE A 116 16.468 -2.226 -7.526 1.00 0.00 N ATOM 567 CA PHE A 116 16.139 -2.226 -6.094 1.00 0.00 C ATOM 568 C PHE A 116 16.667 -3.510 -5.438 1.00 0.00 C ATOM 569 O PHE A 116 16.362 -4.611 -5.901 1.00 0.00 O ATOM 570 CB PHE A 116 14.611 -2.144 -5.928 1.00 0.00 C ATOM 571 CG PHE A 116 13.948 -0.867 -6.419 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.729 -0.662 -7.797 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.502 0.098 -5.497 1.00 0.00 C ATOM 574 CE1 PHE A 116 13.105 0.517 -8.249 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.858 1.265 -5.947 1.00 0.00 C ATOM 576 CZ PHE A 116 12.667 1.479 -7.322 1.00 0.00 C ATOM 0 HA PHE A 116 16.605 -1.367 -5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.164 -2.986 -6.456 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.374 -2.268 -4.871 1.00 0.00 H new ATOM 0 HD1 PHE A 116 14.041 -1.412 -8.509 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.655 -0.058 -4.439 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.963 0.682 -9.307 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.510 1.998 -5.234 1.00 0.00 H new ATOM 0 HZ PHE A 116 12.184 2.381 -7.667 1.00 0.00 H new ATOM 586 N THR A 117 17.476 -3.387 -4.382 1.00 0.00 N ATOM 587 CA THR A 117 18.076 -4.534 -3.672 1.00 0.00 C ATOM 588 C THR A 117 17.067 -5.145 -2.697 1.00 0.00 C ATOM 589 O THR A 117 16.444 -4.430 -1.911 1.00 0.00 O ATOM 590 CB THR A 117 19.337 -4.112 -2.900 1.00 0.00 C ATOM 591 OG1 THR A 117 20.202 -3.360 -3.728 1.00 0.00 O ATOM 592 CG2 THR A 117 20.146 -5.307 -2.392 1.00 0.00 C ATOM 0 H THR A 117 17.739 -2.484 -3.988 1.00 0.00 H new ATOM 0 HA THR A 117 18.355 -5.275 -4.421 1.00 0.00 H new ATOM 0 HB THR A 117 18.978 -3.526 -2.054 1.00 0.00 H new ATOM 0 HG1 THR A 117 20.998 -3.099 -3.219 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.025 -4.950 -1.855 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.529 -5.905 -1.722 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.462 -5.919 -3.237 1.00 0.00 H new ATOM 600 N VAL A 118 16.922 -6.470 -2.720 1.00 0.00 N ATOM 601 CA VAL A 118 15.893 -7.221 -1.982 1.00 0.00 C ATOM 602 C VAL A 118 16.434 -8.522 -1.387 1.00 0.00 C ATOM 603 O VAL A 118 17.268 -9.206 -1.984 1.00 0.00 O ATOM 604 CB VAL A 118 14.672 -7.546 -2.871 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.778 -6.318 -3.061 1.00 0.00 C ATOM 606 CG2 VAL A 118 15.038 -8.103 -4.255 1.00 0.00 C ATOM 0 H VAL A 118 17.534 -7.074 -3.269 1.00 0.00 H new ATOM 0 HA VAL A 118 15.582 -6.568 -1.167 1.00 0.00 H new ATOM 0 HB VAL A 118 14.138 -8.327 -2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 118 12.928 -6.581 -3.691 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.418 -5.976 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.350 -5.522 -3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 118 14.127 -8.306 -4.818 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.642 -7.373 -4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.605 -9.027 -4.137 1.00 0.00 H new ATOM 616 N GLN A 119 15.897 -8.880 -0.223 1.00 0.00 N ATOM 617 CA GLN A 119 16.231 -10.071 0.554 1.00 0.00 C ATOM 618 C GLN A 119 14.956 -10.883 0.806 1.00 0.00 C ATOM 619 O GLN A 119 13.996 -10.384 1.398 1.00 0.00 O ATOM 620 CB GLN A 119 16.909 -9.632 1.861 1.00 0.00 C ATOM 621 CG GLN A 119 17.268 -10.775 2.830 1.00 0.00 C ATOM 622 CD GLN A 119 16.642 -10.599 4.213 1.00 0.00 C ATOM 623 OE1 GLN A 119 15.830 -11.394 4.668 1.00 0.00 O ATOM 624 NE2 GLN A 119 16.995 -9.562 4.944 1.00 0.00 N ATOM 0 H GLN A 119 15.177 -8.315 0.228 1.00 0.00 H new ATOM 0 HA GLN A 119 16.926 -10.712 0.012 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.820 -9.087 1.614 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.250 -8.934 2.377 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.937 -11.723 2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 119 18.352 -10.832 2.932 1.00 0.00 H new ATOM 0 HE21 GLN A 119 17.670 -8.889 4.582 1.00 0.00 H new ATOM 0 HE22 GLN A 119 16.593 -9.432 5.872 1.00 0.00 H new ATOM 633 N PHE A 120 14.933 -12.125 0.326 1.00 0.00 N ATOM 634 CA PHE A 120 13.801 -13.047 0.481 1.00 0.00 C ATOM 635 C PHE A 120 13.935 -13.872 1.771 1.00 0.00 C ATOM 636 O PHE A 120 15.005 -13.928 2.380 1.00 0.00 O ATOM 637 CB PHE A 120 13.696 -13.930 -0.774 1.00 0.00 C ATOM 638 CG PHE A 120 13.042 -13.235 -1.962 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.672 -12.141 -2.591 1.00 0.00 C ATOM 640 CD2 PHE A 120 11.791 -13.679 -2.435 1.00 0.00 C ATOM 641 CE1 PHE A 120 13.053 -11.494 -3.675 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.188 -13.047 -3.538 1.00 0.00 C ATOM 643 CZ PHE A 120 11.822 -11.963 -4.164 1.00 0.00 C ATOM 0 H PHE A 120 15.713 -12.530 -0.192 1.00 0.00 H new ATOM 0 HA PHE A 120 12.875 -12.481 0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.695 -14.257 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.125 -14.826 -0.530 1.00 0.00 H new ATOM 0 HD1 PHE A 120 14.634 -11.799 -2.239 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.294 -14.506 -1.950 1.00 0.00 H new ATOM 0 HE1 PHE A 120 13.524 -10.636 -4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.234 -13.397 -3.904 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.365 -11.490 -5.020 1.00 0.00 H new ATOM 653 N TYR A 121 12.850 -14.530 2.193 1.00 0.00 N ATOM 654 CA TYR A 121 12.774 -15.285 3.456 1.00 0.00 C ATOM 655 C TYR A 121 13.801 -16.432 3.603 1.00 0.00 C ATOM 656 O TYR A 121 14.088 -16.859 4.725 1.00 0.00 O ATOM 657 CB TYR A 121 11.337 -15.790 3.662 1.00 0.00 C ATOM 658 CG TYR A 121 10.854 -16.796 2.630 1.00 0.00 C ATOM 659 CD1 TYR A 121 11.123 -18.168 2.807 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.134 -16.362 1.499 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.684 -19.105 1.851 1.00 0.00 C ATOM 662 CE2 TYR A 121 9.692 -17.295 0.542 1.00 0.00 C ATOM 663 CZ TYR A 121 9.968 -18.669 0.714 1.00 0.00 C ATOM 664 OH TYR A 121 9.536 -19.567 -0.209 1.00 0.00 O ATOM 0 H TYR A 121 11.982 -14.555 1.659 1.00 0.00 H new ATOM 0 HA TYR A 121 13.049 -14.585 4.245 1.00 0.00 H new ATOM 0 HB2 TYR A 121 11.266 -16.244 4.650 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.663 -14.934 3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 121 11.667 -18.502 3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 121 9.921 -15.312 1.366 1.00 0.00 H new ATOM 0 HE1 TYR A 121 10.895 -20.155 1.987 1.00 0.00 H new ATOM 0 HE2 TYR A 121 9.141 -16.960 -0.324 1.00 0.00 H new ATOM 0 HH TYR A 121 9.060 -19.097 -0.925 1.00 0.00 H new ATOM 674 N ASP A 122 14.396 -16.911 2.505 1.00 0.00 N ATOM 675 CA ASP A 122 15.527 -17.858 2.507 1.00 0.00 C ATOM 676 C ASP A 122 16.853 -17.252 3.031 1.00 0.00 C ATOM 677 O ASP A 122 17.791 -17.992 3.342 1.00 0.00 O ATOM 678 CB ASP A 122 15.739 -18.399 1.084 1.00 0.00 C ATOM 679 CG ASP A 122 14.593 -19.311 0.621 1.00 0.00 C ATOM 680 OD1 ASP A 122 14.448 -20.428 1.176 1.00 0.00 O ATOM 681 OD2 ASP A 122 13.861 -18.932 -0.323 1.00 0.00 O ATOM 0 H ASP A 122 14.100 -16.647 1.565 1.00 0.00 H new ATOM 0 HA ASP A 122 15.260 -18.658 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 122 15.835 -17.562 0.392 1.00 0.00 H new ATOM 0 HB3 ASP A 122 16.677 -18.953 1.046 1.00 0.00 H new ATOM 686 N GLY A 123 16.953 -15.921 3.118 1.00 0.00 N ATOM 687 CA GLY A 123 18.129 -15.165 3.577 1.00 0.00 C ATOM 688 C GLY A 123 19.015 -14.625 2.445 1.00 0.00 C ATOM 689 O GLY A 123 19.844 -13.744 2.682 1.00 0.00 O ATOM 0 H GLY A 123 16.179 -15.309 2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.792 -14.329 4.189 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.732 -15.808 4.219 1.00 0.00 H new ATOM 693 N VAL A 124 18.843 -15.133 1.219 1.00 0.00 N ATOM 694 CA VAL A 124 19.525 -14.677 -0.010 1.00 0.00 C ATOM 695 C VAL A 124 19.209 -13.210 -0.340 1.00 0.00 C ATOM 696 O VAL A 124 18.086 -12.750 -0.117 1.00 0.00 O ATOM 697 CB VAL A 124 19.161 -15.611 -1.187 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.670 -15.581 -1.557 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.989 -15.325 -2.448 1.00 0.00 C ATOM 0 H VAL A 124 18.200 -15.905 1.043 1.00 0.00 H new ATOM 0 HA VAL A 124 20.600 -14.727 0.162 1.00 0.00 H new ATOM 0 HB VAL A 124 19.402 -16.608 -0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 124 17.488 -16.260 -2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 124 17.076 -15.893 -0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 124 17.387 -14.569 -1.846 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.691 -16.010 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.817 -14.298 -2.771 1.00 0.00 H new ATOM 0 HG23 VAL A 124 21.047 -15.463 -2.227 1.00 0.00 H new ATOM 709 N ILE A 125 20.182 -12.491 -0.917 1.00 0.00 N ATOM 710 CA ILE A 125 20.063 -11.093 -1.354 1.00 0.00 C ATOM 711 C ILE A 125 20.476 -10.963 -2.827 1.00 0.00 C ATOM 712 O ILE A 125 21.583 -11.357 -3.206 1.00 0.00 O ATOM 713 CB ILE A 125 20.911 -10.134 -0.479 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.815 -10.412 1.039 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.473 -8.681 -0.747 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.911 -11.345 1.571 1.00 0.00 C ATOM 0 H ILE A 125 21.107 -12.881 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 125 19.018 -10.804 -1.240 1.00 0.00 H new ATOM 0 HB ILE A 125 21.950 -10.302 -0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 125 20.866 -9.465 1.576 1.00 0.00 H new ATOM 0 HG13 ILE A 125 19.841 -10.850 1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.067 -8.003 -0.134 1.00 0.00 H new ATOM 0 HG22 ILE A 125 20.624 -8.444 -1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.418 -8.567 -0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.776 -11.491 2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 125 21.848 -12.307 1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 125 22.889 -10.900 1.386 1.00 0.00 H new ATOM 728 N ARG A 126 19.593 -10.376 -3.642 1.00 0.00 N ATOM 729 CA ARG A 126 19.812 -9.974 -5.049 1.00 0.00 C ATOM 730 C ARG A 126 19.123 -8.622 -5.303 1.00 0.00 C ATOM 731 O ARG A 126 18.805 -7.900 -4.357 1.00 0.00 O ATOM 732 CB ARG A 126 19.322 -11.087 -6.011 1.00 0.00 C ATOM 733 CG ARG A 126 20.113 -12.407 -5.972 1.00 0.00 C ATOM 734 CD ARG A 126 21.551 -12.230 -6.476 1.00 0.00 C ATOM 735 NE ARG A 126 22.264 -13.519 -6.553 1.00 0.00 N ATOM 736 CZ ARG A 126 23.448 -13.727 -7.105 1.00 0.00 C ATOM 737 NH1 ARG A 126 24.138 -12.768 -7.657 1.00 0.00 N ATOM 738 NH2 ARG A 126 23.969 -14.921 -7.115 1.00 0.00 N ATOM 0 H ARG A 126 18.649 -10.153 -3.326 1.00 0.00 H new ATOM 0 HA ARG A 126 20.877 -9.845 -5.242 1.00 0.00 H new ATOM 0 HB2 ARG A 126 18.279 -11.304 -5.782 1.00 0.00 H new ATOM 0 HB3 ARG A 126 19.351 -10.699 -7.029 1.00 0.00 H new ATOM 0 HG2 ARG A 126 20.131 -12.789 -4.951 1.00 0.00 H new ATOM 0 HG3 ARG A 126 19.604 -13.153 -6.582 1.00 0.00 H new ATOM 0 HD2 ARG A 126 21.537 -11.763 -7.461 1.00 0.00 H new ATOM 0 HD3 ARG A 126 22.090 -11.555 -5.811 1.00 0.00 H new ATOM 0 HE ARG A 126 21.799 -14.328 -6.141 1.00 0.00 H new ATOM 0 HH11 ARG A 126 23.768 -11.818 -7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 126 25.048 -12.968 -8.072 1.00 0.00 H new ATOM 0 HH21 ARG A 126 23.464 -15.701 -6.696 1.00 0.00 H new ATOM 0 HH22 ARG A 126 24.882 -15.075 -7.542 1.00 0.00 H new ATOM 752 N CYS A 127 18.894 -8.251 -6.559 1.00 0.00 N ATOM 753 CA CYS A 127 18.172 -7.033 -6.933 1.00 0.00 C ATOM 754 C CYS A 127 17.206 -7.269 -8.107 1.00 0.00 C ATOM 755 O CYS A 127 17.433 -8.142 -8.949 1.00 0.00 O ATOM 756 CB CYS A 127 19.189 -5.912 -7.212 1.00 0.00 C ATOM 757 SG CYS A 127 20.346 -6.370 -8.541 1.00 0.00 S ATOM 0 H CYS A 127 19.209 -8.796 -7.362 1.00 0.00 H new ATOM 0 HA CYS A 127 17.538 -6.723 -6.102 1.00 0.00 H new ATOM 0 HB2 CYS A 127 18.659 -5.000 -7.488 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.748 -5.693 -6.302 1.00 0.00 H new ATOM 0 HG CYS A 127 21.182 -5.396 -8.743 1.00 0.00 H new ATOM 763 N LEU A 128 16.131 -6.478 -8.161 1.00 0.00 N ATOM 764 CA LEU A 128 15.028 -6.601 -9.123 1.00 0.00 C ATOM 765 C LEU A 128 14.557 -5.227 -9.636 1.00 0.00 C ATOM 766 O LEU A 128 14.748 -4.193 -8.987 1.00 0.00 O ATOM 767 CB LEU A 128 13.845 -7.328 -8.448 1.00 0.00 C ATOM 768 CG LEU A 128 14.055 -8.809 -8.084 1.00 0.00 C ATOM 769 CD1 LEU A 128 12.826 -9.312 -7.329 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.246 -9.695 -9.318 1.00 0.00 C ATOM 0 H LEU A 128 15.998 -5.703 -7.511 1.00 0.00 H new ATOM 0 HA LEU A 128 15.390 -7.170 -9.979 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.590 -6.787 -7.537 1.00 0.00 H new ATOM 0 HB3 LEU A 128 12.982 -7.260 -9.111 1.00 0.00 H new ATOM 0 HG LEU A 128 14.959 -8.869 -7.477 1.00 0.00 H new ATOM 0 HD11 LEU A 128 12.964 -10.361 -7.066 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.692 -8.725 -6.420 1.00 0.00 H new ATOM 0 HD13 LEU A 128 11.944 -9.210 -7.961 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.390 -10.729 -9.005 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.363 -9.628 -9.954 1.00 0.00 H new ATOM 0 HD23 LEU A 128 15.121 -9.359 -9.875 1.00 0.00 H new ATOM 782 N LYS A 129 13.908 -5.231 -10.805 1.00 0.00 N ATOM 783 CA LYS A 129 13.199 -4.072 -11.373 1.00 0.00 C ATOM 784 C LYS A 129 11.907 -3.791 -10.596 1.00 0.00 C ATOM 785 O LYS A 129 11.303 -4.704 -10.028 1.00 0.00 O ATOM 786 CB LYS A 129 12.848 -4.357 -12.850 1.00 0.00 C ATOM 787 CG LYS A 129 14.030 -4.769 -13.748 1.00 0.00 C ATOM 788 CD LYS A 129 15.138 -3.715 -13.885 1.00 0.00 C ATOM 789 CE LYS A 129 14.637 -2.463 -14.614 1.00 0.00 C ATOM 790 NZ LYS A 129 15.728 -1.476 -14.799 1.00 0.00 N ATOM 0 H LYS A 129 13.858 -6.059 -11.399 1.00 0.00 H new ATOM 0 HA LYS A 129 13.850 -3.200 -11.302 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.099 -5.148 -12.881 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.387 -3.465 -13.274 1.00 0.00 H new ATOM 0 HG2 LYS A 129 14.467 -5.685 -13.350 1.00 0.00 H new ATOM 0 HG3 LYS A 129 13.648 -5.004 -14.741 1.00 0.00 H new ATOM 0 HD2 LYS A 129 15.503 -3.439 -12.896 1.00 0.00 H new ATOM 0 HD3 LYS A 129 15.981 -4.141 -14.429 1.00 0.00 H new ATOM 0 HE2 LYS A 129 14.229 -2.744 -15.585 1.00 0.00 H new ATOM 0 HE3 LYS A 129 13.825 -2.009 -14.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 15.359 -0.640 -15.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 16.100 -1.192 -13.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 16.491 -1.903 -15.362 1.00 0.00 H new ATOM 804 N ARG A 130 11.394 -2.557 -10.675 1.00 0.00 N ATOM 805 CA ARG A 130 10.046 -2.195 -10.177 1.00 0.00 C ATOM 806 C ARG A 130 8.904 -2.947 -10.882 1.00 0.00 C ATOM 807 O ARG A 130 7.800 -3.032 -10.350 1.00 0.00 O ATOM 808 CB ARG A 130 9.859 -0.669 -10.236 1.00 0.00 C ATOM 809 CG ARG A 130 9.679 -0.102 -11.659 1.00 0.00 C ATOM 810 CD ARG A 130 8.206 0.210 -11.968 1.00 0.00 C ATOM 811 NE ARG A 130 8.029 0.826 -13.298 1.00 0.00 N ATOM 812 CZ ARG A 130 8.236 2.089 -13.629 1.00 0.00 C ATOM 813 NH1 ARG A 130 8.700 2.968 -12.787 1.00 0.00 N ATOM 814 NH2 ARG A 130 7.983 2.504 -14.838 1.00 0.00 N ATOM 0 H ARG A 130 11.899 -1.772 -11.087 1.00 0.00 H new ATOM 0 HA ARG A 130 9.989 -2.518 -9.138 1.00 0.00 H new ATOM 0 HB2 ARG A 130 8.989 -0.399 -9.638 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.723 -0.191 -9.775 1.00 0.00 H new ATOM 0 HG2 ARG A 130 10.273 0.806 -11.766 1.00 0.00 H new ATOM 0 HG3 ARG A 130 10.059 -0.819 -12.387 1.00 0.00 H new ATOM 0 HD2 ARG A 130 7.624 -0.710 -11.916 1.00 0.00 H new ATOM 0 HD3 ARG A 130 7.811 0.880 -11.204 1.00 0.00 H new ATOM 0 HE ARG A 130 7.712 0.208 -14.045 1.00 0.00 H new ATOM 0 HH11 ARG A 130 8.919 2.692 -11.830 1.00 0.00 H new ATOM 0 HH12 ARG A 130 8.845 3.933 -13.085 1.00 0.00 H new ATOM 0 HH21 ARG A 130 7.623 1.853 -15.536 1.00 0.00 H new ATOM 0 HH22 ARG A 130 8.145 3.480 -15.087 1.00 0.00 H new ATOM 828 N MET A 131 9.174 -3.529 -12.055 1.00 0.00 N ATOM 829 CA MET A 131 8.275 -4.452 -12.771 1.00 0.00 C ATOM 830 C MET A 131 8.103 -5.815 -12.063 1.00 0.00 C ATOM 831 O MET A 131 7.208 -6.584 -12.419 1.00 0.00 O ATOM 832 CB MET A 131 8.801 -4.687 -14.199 1.00 0.00 C ATOM 833 CG MET A 131 9.005 -3.404 -15.018 1.00 0.00 C ATOM 834 SD MET A 131 7.539 -2.349 -15.202 1.00 0.00 S ATOM 835 CE MET A 131 8.194 -1.147 -16.392 1.00 0.00 C ATOM 0 H MET A 131 10.051 -3.368 -12.551 1.00 0.00 H new ATOM 0 HA MET A 131 7.295 -3.976 -12.790 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.749 -5.221 -14.141 1.00 0.00 H new ATOM 0 HB3 MET A 131 8.102 -5.335 -14.729 1.00 0.00 H new ATOM 0 HG2 MET A 131 9.796 -2.818 -14.550 1.00 0.00 H new ATOM 0 HG3 MET A 131 9.358 -3.681 -16.011 1.00 0.00 H new ATOM 0 HE1 MET A 131 7.425 -0.411 -16.627 1.00 0.00 H new ATOM 0 HE2 MET A 131 9.059 -0.643 -15.961 1.00 0.00 H new ATOM 0 HE3 MET A 131 8.493 -1.664 -17.304 1.00 0.00 H new ATOM 845 N HIS A 132 8.941 -6.113 -11.062 1.00 0.00 N ATOM 846 CA HIS A 132 9.028 -7.408 -10.361 1.00 0.00 C ATOM 847 C HIS A 132 8.918 -7.281 -8.828 1.00 0.00 C ATOM 848 O HIS A 132 9.118 -8.264 -8.112 1.00 0.00 O ATOM 849 CB HIS A 132 10.336 -8.109 -10.772 1.00 0.00 C ATOM 850 CG HIS A 132 10.486 -8.329 -12.260 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.553 -7.870 -13.040 1.00 0.00 N ATOM 852 CD2 HIS A 132 9.606 -8.993 -13.061 1.00 0.00 C ATOM 853 CE1 HIS A 132 11.284 -8.264 -14.297 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.124 -8.939 -14.340 1.00 0.00 N ATOM 0 H HIS A 132 9.607 -5.431 -10.700 1.00 0.00 H new ATOM 0 HA HIS A 132 8.171 -8.010 -10.661 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.179 -7.515 -10.418 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.391 -9.073 -10.267 1.00 0.00 H new ATOM 0 HD2 HIS A 132 8.685 -9.468 -12.756 1.00 0.00 H new ATOM 0 HE1 HIS A 132 11.913 -8.065 -15.152 1.00 0.00 H new ATOM 0 HE2 HIS A 132 9.698 -9.343 -15.174 1.00 0.00 H new ATOM 862 N ILE A 133 8.560 -6.089 -8.332 1.00 0.00 N ATOM 863 CA ILE A 133 8.295 -5.771 -6.919 1.00 0.00 C ATOM 864 C ILE A 133 6.978 -4.984 -6.842 1.00 0.00 C ATOM 865 O ILE A 133 6.749 -4.060 -7.626 1.00 0.00 O ATOM 866 CB ILE A 133 9.441 -4.937 -6.285 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.838 -5.575 -6.478 1.00 0.00 C ATOM 868 CG2 ILE A 133 9.159 -4.722 -4.781 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.983 -4.684 -5.976 1.00 0.00 C ATOM 0 H ILE A 133 8.441 -5.276 -8.936 1.00 0.00 H new ATOM 0 HA ILE A 133 8.227 -6.703 -6.358 1.00 0.00 H new ATOM 0 HB ILE A 133 9.462 -3.979 -6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.871 -6.529 -5.952 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.990 -5.789 -7.536 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.965 -4.136 -4.340 1.00 0.00 H new ATOM 0 HG22 ILE A 133 8.216 -4.189 -4.660 1.00 0.00 H new ATOM 0 HG23 ILE A 133 9.097 -5.688 -4.281 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.935 -5.188 -6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.974 -3.739 -6.520 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.854 -4.491 -4.911 1.00 0.00 H new ATOM 881 N LYS A 134 6.126 -5.318 -5.871 1.00 0.00 N ATOM 882 CA LYS A 134 4.840 -4.669 -5.585 1.00 0.00 C ATOM 883 C LYS A 134 4.694 -4.421 -4.084 1.00 0.00 C ATOM 884 O LYS A 134 5.190 -5.189 -3.255 1.00 0.00 O ATOM 885 CB LYS A 134 3.680 -5.542 -6.098 1.00 0.00 C ATOM 886 CG LYS A 134 3.719 -5.753 -7.621 1.00 0.00 C ATOM 887 CD LYS A 134 2.510 -6.511 -8.191 1.00 0.00 C ATOM 888 CE LYS A 134 2.481 -8.009 -7.842 1.00 0.00 C ATOM 889 NZ LYS A 134 1.791 -8.298 -6.559 1.00 0.00 N ATOM 0 H LYS A 134 6.322 -6.086 -5.229 1.00 0.00 H new ATOM 0 HA LYS A 134 4.810 -3.709 -6.100 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.714 -6.511 -5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.733 -5.077 -5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 134 3.784 -4.780 -8.108 1.00 0.00 H new ATOM 0 HG3 LYS A 134 4.627 -6.299 -7.876 1.00 0.00 H new ATOM 0 HD2 LYS A 134 1.597 -6.046 -7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 134 2.506 -6.402 -9.276 1.00 0.00 H new ATOM 0 HE2 LYS A 134 1.984 -8.553 -8.645 1.00 0.00 H new ATOM 0 HE3 LYS A 134 3.503 -8.383 -7.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 2.311 -9.037 -6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 1.756 -7.434 -5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 0.823 -8.625 -6.752 1.00 0.00 H new ATOM 903 N ALA A 135 3.988 -3.352 -3.734 1.00 0.00 N ATOM 904 CA ALA A 135 3.675 -3.019 -2.348 1.00 0.00 C ATOM 905 C ALA A 135 2.774 -4.101 -1.722 1.00 0.00 C ATOM 906 O ALA A 135 1.835 -4.589 -2.361 1.00 0.00 O ATOM 907 CB ALA A 135 3.015 -1.635 -2.310 1.00 0.00 C ATOM 0 H ALA A 135 3.613 -2.686 -4.409 1.00 0.00 H new ATOM 0 HA ALA A 135 4.589 -2.987 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.776 -1.374 -1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.700 -0.894 -2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 135 2.100 -1.652 -2.902 1.00 0.00 H new ATOM 913 N MET A 136 3.049 -4.477 -0.470 1.00 0.00 N ATOM 914 CA MET A 136 2.216 -5.425 0.279 1.00 0.00 C ATOM 915 C MET A 136 0.810 -4.820 0.526 1.00 0.00 C ATOM 916 O MET A 136 0.725 -3.682 1.004 1.00 0.00 O ATOM 917 CB MET A 136 2.949 -5.808 1.573 1.00 0.00 C ATOM 918 CG MET A 136 2.304 -7.019 2.254 1.00 0.00 C ATOM 919 SD MET A 136 3.268 -7.743 3.612 1.00 0.00 S ATOM 920 CE MET A 136 4.614 -8.529 2.676 1.00 0.00 C ATOM 0 H MET A 136 3.854 -4.134 0.054 1.00 0.00 H new ATOM 0 HA MET A 136 2.056 -6.339 -0.292 1.00 0.00 H new ATOM 0 HB2 MET A 136 3.992 -6.030 1.348 1.00 0.00 H new ATOM 0 HB3 MET A 136 2.944 -4.960 2.258 1.00 0.00 H new ATOM 0 HG2 MET A 136 1.328 -6.723 2.639 1.00 0.00 H new ATOM 0 HG3 MET A 136 2.129 -7.789 1.502 1.00 0.00 H new ATOM 0 HE1 MET A 136 5.185 -9.180 3.338 1.00 0.00 H new ATOM 0 HE2 MET A 136 4.194 -9.118 1.861 1.00 0.00 H new ATOM 0 HE3 MET A 136 5.270 -7.760 2.268 1.00 0.00 H new