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= 0.295 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 GLN : amide:sc= 0.765 K(o=0.77,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 -147:sc= 0 (180deg=-0.0133) 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 -149:sc= 0 (180deg=-0.157) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 8.774 3.404 -2.547 1.00 0.00 N ATOM 101 CA PHE A 87 9.187 2.372 -1.588 1.00 0.00 C ATOM 102 C PHE A 87 10.150 2.938 -0.523 1.00 0.00 C ATOM 103 O PHE A 87 10.815 3.956 -0.748 1.00 0.00 O ATOM 104 CB PHE A 87 9.861 1.218 -2.344 1.00 0.00 C ATOM 105 CG PHE A 87 8.928 0.311 -3.131 1.00 0.00 C ATOM 106 CD1 PHE A 87 8.014 -0.519 -2.450 1.00 0.00 C ATOM 107 CD2 PHE A 87 8.996 0.252 -4.538 1.00 0.00 C ATOM 108 CE1 PHE A 87 7.170 -1.390 -3.164 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.153 -0.621 -5.253 1.00 0.00 C ATOM 110 CZ PHE A 87 7.237 -1.439 -4.567 1.00 0.00 C ATOM 0 HA PHE A 87 8.299 2.010 -1.070 1.00 0.00 H new ATOM 0 HB2 PHE A 87 10.595 1.638 -3.032 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.410 0.609 -1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 87 7.961 -0.486 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 87 9.697 0.878 -5.070 1.00 0.00 H new ATOM 0 HE1 PHE A 87 6.471 -2.020 -2.634 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.210 -0.662 -6.331 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.587 -2.103 -5.117 1.00 0.00 H new ATOM 120 N LYS A 88 10.266 2.252 0.622 1.00 0.00 N ATOM 121 CA LYS A 88 11.099 2.640 1.775 1.00 0.00 C ATOM 122 C LYS A 88 12.213 1.619 2.039 1.00 0.00 C ATOM 123 O LYS A 88 12.125 0.449 1.659 1.00 0.00 O ATOM 124 CB LYS A 88 10.240 2.829 3.046 1.00 0.00 C ATOM 125 CG LYS A 88 9.162 3.924 2.992 1.00 0.00 C ATOM 126 CD LYS A 88 7.838 3.476 2.356 1.00 0.00 C ATOM 127 CE LYS A 88 6.789 4.595 2.366 1.00 0.00 C ATOM 128 NZ LYS A 88 7.047 5.600 1.304 1.00 0.00 N ATOM 0 H LYS A 88 9.764 1.378 0.779 1.00 0.00 H new ATOM 0 HA LYS A 88 11.565 3.593 1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 88 9.752 1.881 3.271 1.00 0.00 H new ATOM 0 HB3 LYS A 88 10.908 3.049 3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 88 8.965 4.274 4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 88 9.552 4.774 2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 88 8.018 3.157 1.329 1.00 0.00 H new ATOM 0 HD3 LYS A 88 7.451 2.611 2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 88 5.797 4.165 2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 88 6.790 5.086 3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 6.318 6.340 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 7.983 6.028 1.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 7.021 5.136 0.373 1.00 0.00 H new ATOM 142 N ALA A 89 13.270 2.063 2.715 1.00 0.00 N ATOM 143 CA ALA A 89 14.359 1.194 3.169 1.00 0.00 C ATOM 144 C ALA A 89 13.892 0.292 4.331 1.00 0.00 C ATOM 145 O ALA A 89 13.241 0.760 5.270 1.00 0.00 O ATOM 146 CB ALA A 89 15.551 2.071 3.574 1.00 0.00 C ATOM 0 H ALA A 89 13.398 3.043 2.966 1.00 0.00 H new ATOM 0 HA ALA A 89 14.666 0.531 2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.370 1.437 3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 89 15.879 2.658 2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 89 15.252 2.742 4.380 1.00 0.00 H new ATOM 152 N GLY A 90 14.210 -1.004 4.264 1.00 0.00 N ATOM 153 CA GLY A 90 13.766 -2.023 5.225 1.00 0.00 C ATOM 154 C GLY A 90 12.281 -2.410 5.117 1.00 0.00 C ATOM 155 O GLY A 90 11.801 -3.205 5.928 1.00 0.00 O ATOM 0 H GLY A 90 14.798 -1.385 3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.371 -2.919 5.088 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.959 -1.659 6.234 1.00 0.00 H new ATOM 159 N GLU A 91 11.541 -1.859 4.150 1.00 0.00 N ATOM 160 CA GLU A 91 10.112 -2.127 3.943 1.00 0.00 C ATOM 161 C GLU A 91 9.878 -3.581 3.506 1.00 0.00 C ATOM 162 O GLU A 91 10.505 -4.048 2.552 1.00 0.00 O ATOM 163 CB GLU A 91 9.564 -1.174 2.869 1.00 0.00 C ATOM 164 CG GLU A 91 8.056 -0.926 3.001 1.00 0.00 C ATOM 165 CD GLU A 91 7.437 -0.301 1.735 1.00 0.00 C ATOM 166 OE1 GLU A 91 8.146 0.423 0.998 1.00 0.00 O ATOM 167 OE2 GLU A 91 6.222 -0.503 1.498 1.00 0.00 O ATOM 0 H GLU A 91 11.926 -1.200 3.474 1.00 0.00 H new ATOM 0 HA GLU A 91 9.592 -1.966 4.887 1.00 0.00 H new ATOM 0 HB2 GLU A 91 10.090 -0.222 2.933 1.00 0.00 H new ATOM 0 HB3 GLU A 91 9.774 -1.588 1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 91 7.555 -1.870 3.216 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.874 -0.268 3.851 1.00 0.00 H new ATOM 174 N GLU A 92 8.966 -4.295 4.170 1.00 0.00 N ATOM 175 CA GLU A 92 8.511 -5.616 3.717 1.00 0.00 C ATOM 176 C GLU A 92 7.560 -5.483 2.513 1.00 0.00 C ATOM 177 O GLU A 92 6.647 -4.651 2.502 1.00 0.00 O ATOM 178 CB GLU A 92 7.837 -6.387 4.859 1.00 0.00 C ATOM 179 CG GLU A 92 8.816 -6.703 5.999 1.00 0.00 C ATOM 180 CD GLU A 92 8.171 -7.593 7.075 1.00 0.00 C ATOM 181 OE1 GLU A 92 7.265 -7.120 7.803 1.00 0.00 O ATOM 182 OE2 GLU A 92 8.589 -8.769 7.219 1.00 0.00 O ATOM 0 H GLU A 92 8.523 -3.978 5.032 1.00 0.00 H new ATOM 0 HA GLU A 92 9.387 -6.182 3.399 1.00 0.00 H new ATOM 0 HB2 GLU A 92 7.004 -5.802 5.249 1.00 0.00 H new ATOM 0 HB3 GLU A 92 7.420 -7.317 4.472 1.00 0.00 H new ATOM 0 HG2 GLU A 92 9.696 -7.202 5.594 1.00 0.00 H new ATOM 0 HG3 GLU A 92 9.157 -5.773 6.453 1.00 0.00 H new ATOM 189 N VAL A 93 7.780 -6.314 1.495 1.00 0.00 N ATOM 190 CA VAL A 93 7.160 -6.248 0.160 1.00 0.00 C ATOM 191 C VAL A 93 6.942 -7.656 -0.417 1.00 0.00 C ATOM 192 O VAL A 93 7.302 -8.663 0.201 1.00 0.00 O ATOM 193 CB VAL A 93 8.021 -5.391 -0.807 1.00 0.00 C ATOM 194 CG1 VAL A 93 8.079 -3.917 -0.385 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.455 -5.918 -0.975 1.00 0.00 C ATOM 0 H VAL A 93 8.430 -7.096 1.578 1.00 0.00 H new ATOM 0 HA VAL A 93 6.186 -5.770 0.268 1.00 0.00 H new ATOM 0 HB VAL A 93 7.514 -5.471 -1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.693 -3.360 -1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 93 7.071 -3.502 -0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.514 -3.841 0.611 1.00 0.00 H new ATOM 0 HG21 VAL A 93 10.001 -5.273 -1.663 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.956 -5.923 -0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.426 -6.932 -1.374 1.00 0.00 H new ATOM 205 N LEU A 94 6.374 -7.732 -1.622 1.00 0.00 N ATOM 206 CA LEU A 94 6.239 -8.954 -2.420 1.00 0.00 C ATOM 207 C LEU A 94 7.023 -8.782 -3.731 1.00 0.00 C ATOM 208 O LEU A 94 7.092 -7.675 -4.266 1.00 0.00 O ATOM 209 CB LEU A 94 4.748 -9.200 -2.711 1.00 0.00 C ATOM 210 CG LEU A 94 3.842 -9.373 -1.477 1.00 0.00 C ATOM 211 CD1 LEU A 94 2.400 -9.587 -1.934 1.00 0.00 C ATOM 212 CD2 LEU A 94 4.246 -10.561 -0.605 1.00 0.00 C ATOM 0 H LEU A 94 5.980 -6.914 -2.087 1.00 0.00 H new ATOM 0 HA LEU A 94 6.639 -9.811 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 94 4.370 -8.365 -3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.661 -10.093 -3.330 1.00 0.00 H new ATOM 0 HG LEU A 94 3.945 -8.466 -0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 94 1.757 -9.710 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.069 -8.723 -2.511 1.00 0.00 H new ATOM 0 HD13 LEU A 94 2.344 -10.481 -2.555 1.00 0.00 H new ATOM 0 HD21 LEU A 94 3.572 -10.632 0.248 1.00 0.00 H new ATOM 0 HD22 LEU A 94 4.188 -11.479 -1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.267 -10.421 -0.250 1.00 0.00 H new ATOM 224 N ALA A 95 7.610 -9.851 -4.272 1.00 0.00 N ATOM 225 CA ALA A 95 8.391 -9.763 -5.512 1.00 0.00 C ATOM 226 C ALA A 95 8.458 -11.096 -6.275 1.00 0.00 C ATOM 227 O ALA A 95 8.426 -12.178 -5.678 1.00 0.00 O ATOM 228 CB ALA A 95 9.793 -9.235 -5.166 1.00 0.00 C ATOM 0 H ALA A 95 7.561 -10.788 -3.873 1.00 0.00 H new ATOM 0 HA ALA A 95 7.890 -9.072 -6.190 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.389 -9.163 -6.076 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.708 -8.249 -4.708 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.277 -9.918 -4.468 1.00 0.00 H new ATOM 234 N ARG A 96 8.560 -11.003 -7.607 1.00 0.00 N ATOM 235 CA ARG A 96 8.671 -12.141 -8.531 1.00 0.00 C ATOM 236 C ARG A 96 10.113 -12.654 -8.573 1.00 0.00 C ATOM 237 O ARG A 96 11.006 -11.971 -9.081 1.00 0.00 O ATOM 238 CB ARG A 96 8.163 -11.732 -9.924 1.00 0.00 C ATOM 239 CG ARG A 96 8.048 -12.936 -10.872 1.00 0.00 C ATOM 240 CD ARG A 96 7.494 -12.496 -12.231 1.00 0.00 C ATOM 241 NE ARG A 96 7.380 -13.636 -13.164 1.00 0.00 N ATOM 242 CZ ARG A 96 6.938 -13.586 -14.409 1.00 0.00 C ATOM 243 NH1 ARG A 96 6.553 -12.473 -14.966 1.00 0.00 N ATOM 244 NH2 ARG A 96 6.874 -14.668 -15.131 1.00 0.00 N ATOM 0 H ARG A 96 8.568 -10.104 -8.088 1.00 0.00 H new ATOM 0 HA ARG A 96 8.047 -12.962 -8.177 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.189 -11.252 -9.828 1.00 0.00 H new ATOM 0 HB3 ARG A 96 8.841 -10.995 -10.355 1.00 0.00 H new ATOM 0 HG2 ARG A 96 9.026 -13.398 -11.004 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.395 -13.691 -10.433 1.00 0.00 H new ATOM 0 HD2 ARG A 96 6.515 -12.037 -12.095 1.00 0.00 H new ATOM 0 HD3 ARG A 96 8.145 -11.736 -12.662 1.00 0.00 H new ATOM 0 HE ARG A 96 7.670 -14.549 -12.814 1.00 0.00 H new ATOM 0 HH11 ARG A 96 6.587 -11.600 -14.439 1.00 0.00 H new ATOM 0 HH12 ARG A 96 6.218 -12.474 -15.929 1.00 0.00 H new ATOM 0 HH21 ARG A 96 7.166 -15.562 -14.737 1.00 0.00 H new ATOM 0 HH22 ARG A 96 6.532 -14.621 -16.091 1.00 0.00 H new ATOM 258 N TRP A 97 10.339 -13.844 -8.021 1.00 0.00 N ATOM 259 CA TRP A 97 11.647 -14.515 -8.015 1.00 0.00 C ATOM 260 C TRP A 97 11.886 -15.333 -9.305 1.00 0.00 C ATOM 261 O TRP A 97 11.249 -15.095 -10.335 1.00 0.00 O ATOM 262 CB TRP A 97 11.766 -15.354 -6.730 1.00 0.00 C ATOM 263 CG TRP A 97 13.170 -15.632 -6.276 1.00 0.00 C ATOM 264 CD1 TRP A 97 13.714 -16.856 -6.082 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.219 -14.671 -5.922 1.00 0.00 C ATOM 266 NE1 TRP A 97 15.017 -16.721 -5.640 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.373 -15.396 -5.493 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.311 -13.261 -5.907 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.534 -14.753 -5.037 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.462 -12.608 -5.421 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.561 -13.354 -4.964 1.00 0.00 C ATOM 0 H TRP A 97 9.608 -14.383 -7.556 1.00 0.00 H new ATOM 0 HA TRP A 97 12.442 -13.769 -8.011 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.237 -14.838 -5.928 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.257 -16.305 -6.888 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.207 -17.795 -6.247 1.00 0.00 H new ATOM 0 HE1 TRP A 97 15.639 -17.505 -5.446 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.484 -12.672 -6.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.398 -15.331 -4.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 15.499 -11.529 -5.400 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.425 -12.850 -4.557 1.00 0.00 H new ATOM 282 N THR A 98 12.814 -16.295 -9.268 1.00 0.00 N ATOM 283 CA THR A 98 13.050 -17.280 -10.344 1.00 0.00 C ATOM 284 C THR A 98 11.784 -18.082 -10.695 1.00 0.00 C ATOM 285 O THR A 98 11.545 -18.392 -11.864 1.00 0.00 O ATOM 286 CB THR A 98 14.181 -18.245 -9.939 1.00 0.00 C ATOM 287 OG1 THR A 98 15.311 -17.515 -9.503 1.00 0.00 O ATOM 288 CG2 THR A 98 14.655 -19.138 -11.086 1.00 0.00 C ATOM 0 H THR A 98 13.440 -16.418 -8.472 1.00 0.00 H new ATOM 0 HA THR A 98 13.339 -16.720 -11.233 1.00 0.00 H new ATOM 0 HB THR A 98 13.761 -18.870 -9.151 1.00 0.00 H new ATOM 0 HG1 THR A 98 16.023 -18.137 -9.246 1.00 0.00 H new ATOM 0 HG21 THR A 98 15.452 -19.792 -10.732 1.00 0.00 H new ATOM 0 HG22 THR A 98 13.822 -19.742 -11.445 1.00 0.00 H new ATOM 0 HG23 THR A 98 15.030 -18.517 -11.900 1.00 0.00 H new ATOM 296 N ASP A 99 10.943 -18.385 -9.699 1.00 0.00 N ATOM 297 CA ASP A 99 9.607 -18.970 -9.878 1.00 0.00 C ATOM 298 C ASP A 99 8.535 -17.892 -10.130 1.00 0.00 C ATOM 299 O ASP A 99 8.646 -16.754 -9.665 1.00 0.00 O ATOM 300 CB ASP A 99 9.237 -19.786 -8.630 1.00 0.00 C ATOM 301 CG ASP A 99 10.115 -21.039 -8.486 1.00 0.00 C ATOM 302 OD1 ASP A 99 9.841 -22.046 -9.182 1.00 0.00 O ATOM 303 OD2 ASP A 99 11.076 -21.024 -7.680 1.00 0.00 O ATOM 0 H ASP A 99 11.179 -18.226 -8.719 1.00 0.00 H new ATOM 0 HA ASP A 99 9.638 -19.615 -10.756 1.00 0.00 H new ATOM 0 HB2 ASP A 99 9.345 -19.162 -7.743 1.00 0.00 H new ATOM 0 HB3 ASP A 99 8.189 -20.081 -8.686 1.00 0.00 H new ATOM 308 N CYS A 100 7.453 -18.262 -10.824 1.00 0.00 N ATOM 309 CA CYS A 100 6.304 -17.394 -11.136 1.00 0.00 C ATOM 310 C CYS A 100 5.354 -17.201 -9.928 1.00 0.00 C ATOM 311 O CYS A 100 4.140 -17.414 -10.023 1.00 0.00 O ATOM 312 CB CYS A 100 5.591 -17.942 -12.384 1.00 0.00 C ATOM 313 SG CYS A 100 6.697 -17.848 -13.826 1.00 0.00 S ATOM 0 H CYS A 100 7.346 -19.205 -11.198 1.00 0.00 H new ATOM 0 HA CYS A 100 6.667 -16.390 -11.357 1.00 0.00 H new ATOM 0 HB2 CYS A 100 5.288 -18.975 -12.215 1.00 0.00 H new ATOM 0 HB3 CYS A 100 4.683 -17.370 -12.574 1.00 0.00 H new ATOM 0 HG CYS A 100 6.085 -18.316 -14.873 1.00 0.00 H new ATOM 319 N ARG A 101 5.921 -16.827 -8.776 1.00 0.00 N ATOM 320 CA ARG A 101 5.263 -16.643 -7.469 1.00 0.00 C ATOM 321 C ARG A 101 5.722 -15.335 -6.813 1.00 0.00 C ATOM 322 O ARG A 101 6.760 -14.779 -7.181 1.00 0.00 O ATOM 323 CB ARG A 101 5.597 -17.840 -6.553 1.00 0.00 C ATOM 324 CG ARG A 101 5.133 -19.220 -7.053 1.00 0.00 C ATOM 325 CD ARG A 101 3.608 -19.341 -7.155 1.00 0.00 C ATOM 326 NE ARG A 101 3.207 -20.693 -7.589 1.00 0.00 N ATOM 327 CZ ARG A 101 1.977 -21.103 -7.851 1.00 0.00 C ATOM 328 NH1 ARG A 101 0.942 -20.319 -7.737 1.00 0.00 N ATOM 329 NH2 ARG A 101 1.761 -22.328 -8.235 1.00 0.00 N ATOM 0 H ARG A 101 6.920 -16.630 -8.724 1.00 0.00 H new ATOM 0 HA ARG A 101 4.185 -16.590 -7.620 1.00 0.00 H new ATOM 0 HB2 ARG A 101 6.677 -17.872 -6.409 1.00 0.00 H new ATOM 0 HB3 ARG A 101 5.150 -17.660 -5.575 1.00 0.00 H new ATOM 0 HG2 ARG A 101 5.573 -19.412 -8.032 1.00 0.00 H new ATOM 0 HG3 ARG A 101 5.508 -19.989 -6.378 1.00 0.00 H new ATOM 0 HD2 ARG A 101 3.158 -19.118 -6.188 1.00 0.00 H new ATOM 0 HD3 ARG A 101 3.229 -18.602 -7.861 1.00 0.00 H new ATOM 0 HE ARG A 101 3.953 -21.380 -7.698 1.00 0.00 H new ATOM 0 HH11 ARG A 101 1.065 -19.352 -7.436 1.00 0.00 H new ATOM 0 HH12 ARG A 101 0.009 -20.672 -7.948 1.00 0.00 H new ATOM 0 HH21 ARG A 101 2.542 -22.976 -8.335 1.00 0.00 H new ATOM 0 HH22 ARG A 101 0.811 -22.639 -8.436 1.00 0.00 H new ATOM 343 N TYR A 102 4.968 -14.875 -5.815 1.00 0.00 N ATOM 344 CA TYR A 102 5.160 -13.593 -5.125 1.00 0.00 C ATOM 345 C TYR A 102 5.367 -13.818 -3.621 1.00 0.00 C ATOM 346 O TYR A 102 4.488 -13.562 -2.794 1.00 0.00 O ATOM 347 CB TYR A 102 3.997 -12.641 -5.440 1.00 0.00 C ATOM 348 CG TYR A 102 3.962 -12.175 -6.883 1.00 0.00 C ATOM 349 CD1 TYR A 102 4.754 -11.081 -7.282 1.00 0.00 C ATOM 350 CD2 TYR A 102 3.152 -12.840 -7.825 1.00 0.00 C ATOM 351 CE1 TYR A 102 4.740 -10.652 -8.622 1.00 0.00 C ATOM 352 CE2 TYR A 102 3.138 -12.415 -9.168 1.00 0.00 C ATOM 353 CZ TYR A 102 3.935 -11.321 -9.570 1.00 0.00 C ATOM 354 OH TYR A 102 3.928 -10.906 -10.865 1.00 0.00 O ATOM 0 H TYR A 102 4.176 -15.403 -5.449 1.00 0.00 H new ATOM 0 HA TYR A 102 6.067 -13.112 -5.492 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.057 -13.141 -5.206 1.00 0.00 H new ATOM 0 HB3 TYR A 102 4.066 -11.770 -4.788 1.00 0.00 H new ATOM 0 HD1 TYR A 102 5.373 -10.571 -6.559 1.00 0.00 H new ATOM 0 HD2 TYR A 102 2.542 -13.676 -7.517 1.00 0.00 H new ATOM 0 HE1 TYR A 102 5.345 -9.811 -8.926 1.00 0.00 H new ATOM 0 HE2 TYR A 102 2.518 -12.926 -9.890 1.00 0.00 H new ATOM 0 HH TYR A 102 3.323 -11.473 -11.387 1.00 0.00 H new ATOM 364 N TYR A 103 6.530 -14.373 -3.280 1.00 0.00 N ATOM 365 CA TYR A 103 6.941 -14.655 -1.902 1.00 0.00 C ATOM 366 C TYR A 103 7.182 -13.367 -1.083 1.00 0.00 C ATOM 367 O TYR A 103 7.487 -12.317 -1.667 1.00 0.00 O ATOM 368 CB TYR A 103 8.230 -15.488 -1.933 1.00 0.00 C ATOM 369 CG TYR A 103 8.145 -16.796 -2.697 1.00 0.00 C ATOM 370 CD1 TYR A 103 7.411 -17.875 -2.165 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.823 -16.944 -3.923 1.00 0.00 C ATOM 372 CE1 TYR A 103 7.348 -19.099 -2.859 1.00 0.00 C ATOM 373 CE2 TYR A 103 8.769 -18.169 -4.615 1.00 0.00 C ATOM 374 CZ TYR A 103 8.028 -19.249 -4.089 1.00 0.00 C ATOM 375 OH TYR A 103 7.972 -20.426 -4.767 1.00 0.00 O ATOM 0 H TYR A 103 7.230 -14.646 -3.970 1.00 0.00 H new ATOM 0 HA TYR A 103 6.133 -15.201 -1.415 1.00 0.00 H new ATOM 0 HB2 TYR A 103 9.023 -14.882 -2.372 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.526 -15.706 -0.907 1.00 0.00 H new ATOM 0 HD1 TYR A 103 6.895 -17.763 -1.223 1.00 0.00 H new ATOM 0 HD2 TYR A 103 9.385 -16.117 -4.332 1.00 0.00 H new ATOM 0 HE1 TYR A 103 6.780 -19.923 -2.452 1.00 0.00 H new ATOM 0 HE2 TYR A 103 9.296 -18.283 -5.551 1.00 0.00 H new ATOM 0 HH TYR A 103 8.495 -20.353 -5.592 1.00 0.00 H new ATOM 385 N PRO A 104 7.109 -13.427 0.263 1.00 0.00 N ATOM 386 CA PRO A 104 7.483 -12.309 1.127 1.00 0.00 C ATOM 387 C PRO A 104 8.991 -12.017 1.069 1.00 0.00 C ATOM 388 O PRO A 104 9.834 -12.923 1.087 1.00 0.00 O ATOM 389 CB PRO A 104 7.022 -12.701 2.534 1.00 0.00 C ATOM 390 CG PRO A 104 7.033 -14.228 2.508 1.00 0.00 C ATOM 391 CD PRO A 104 6.657 -14.559 1.066 1.00 0.00 C ATOM 0 HA PRO A 104 7.010 -11.382 0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.693 -12.309 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 104 6.028 -12.312 2.752 1.00 0.00 H new ATOM 0 HG2 PRO A 104 8.013 -14.627 2.770 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.318 -14.647 3.216 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.134 -15.483 0.741 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.581 -14.703 0.966 1.00 0.00 H new ATOM 399 N ALA A 105 9.321 -10.727 1.034 1.00 0.00 N ATOM 400 CA ALA A 105 10.676 -10.185 0.987 1.00 0.00 C ATOM 401 C ALA A 105 10.739 -8.817 1.698 1.00 0.00 C ATOM 402 O ALA A 105 9.722 -8.307 2.177 1.00 0.00 O ATOM 403 CB ALA A 105 11.086 -10.079 -0.493 1.00 0.00 C ATOM 0 H ALA A 105 8.612 -9.994 1.038 1.00 0.00 H new ATOM 0 HA ALA A 105 11.372 -10.840 1.512 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.096 -9.676 -0.563 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.057 -11.068 -0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.395 -9.418 -1.016 1.00 0.00 H new ATOM 409 N LYS A 106 11.921 -8.194 1.747 1.00 0.00 N ATOM 410 CA LYS A 106 12.116 -6.801 2.187 1.00 0.00 C ATOM 411 C LYS A 106 13.190 -6.085 1.364 1.00 0.00 C ATOM 412 O LYS A 106 14.097 -6.732 0.838 1.00 0.00 O ATOM 413 CB LYS A 106 12.417 -6.737 3.695 1.00 0.00 C ATOM 414 CG LYS A 106 13.673 -7.515 4.127 1.00 0.00 C ATOM 415 CD LYS A 106 14.032 -7.279 5.605 1.00 0.00 C ATOM 416 CE LYS A 106 12.905 -7.599 6.603 1.00 0.00 C ATOM 417 NZ LYS A 106 12.539 -9.040 6.606 1.00 0.00 N ATOM 0 H LYS A 106 12.791 -8.652 1.476 1.00 0.00 H new ATOM 0 HA LYS A 106 11.181 -6.268 2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.533 -5.693 3.986 1.00 0.00 H new ATOM 0 HB3 LYS A 106 11.558 -7.126 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.512 -8.580 3.961 1.00 0.00 H new ATOM 0 HG3 LYS A 106 14.514 -7.218 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 106 14.902 -7.887 5.854 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.324 -6.237 5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 106 13.217 -7.305 7.605 1.00 0.00 H new ATOM 0 HE3 LYS A 106 12.025 -7.005 6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 11.776 -9.203 7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 12.215 -9.318 5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 13.369 -9.609 6.868 1.00 0.00 H new ATOM 431 N ILE A 107 13.090 -4.761 1.253 1.00 0.00 N ATOM 432 CA ILE A 107 14.024 -3.920 0.483 1.00 0.00 C ATOM 433 C ILE A 107 15.262 -3.596 1.329 1.00 0.00 C ATOM 434 O ILE A 107 15.184 -2.881 2.328 1.00 0.00 O ATOM 435 CB ILE A 107 13.317 -2.649 -0.047 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.180 -3.074 -1.008 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.313 -1.723 -0.773 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.299 -1.930 -1.507 1.00 0.00 C ATOM 0 H ILE A 107 12.346 -4.227 1.702 1.00 0.00 H new ATOM 0 HA ILE A 107 14.363 -4.473 -0.393 1.00 0.00 H new ATOM 0 HB ILE A 107 12.903 -2.093 0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.621 -3.576 -1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.549 -3.804 -0.501 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.790 -0.838 -1.135 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.100 -1.422 -0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.755 -2.254 -1.616 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.532 -2.325 -2.173 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.824 -1.439 -0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.912 -1.208 -2.047 1.00 0.00 H new ATOM 450 N GLU A 108 16.416 -4.121 0.920 1.00 0.00 N ATOM 451 CA GLU A 108 17.714 -3.889 1.565 1.00 0.00 C ATOM 452 C GLU A 108 18.351 -2.550 1.157 1.00 0.00 C ATOM 453 O GLU A 108 19.022 -1.919 1.979 1.00 0.00 O ATOM 454 CB GLU A 108 18.675 -5.032 1.194 1.00 0.00 C ATOM 455 CG GLU A 108 18.295 -6.382 1.814 1.00 0.00 C ATOM 456 CD GLU A 108 18.460 -6.366 3.347 1.00 0.00 C ATOM 457 OE1 GLU A 108 19.603 -6.549 3.833 1.00 0.00 O ATOM 458 OE2 GLU A 108 17.459 -6.147 4.069 1.00 0.00 O ATOM 0 H GLU A 108 16.479 -4.737 0.109 1.00 0.00 H new ATOM 0 HA GLU A 108 17.538 -3.855 2.640 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.702 -5.135 0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.683 -4.766 1.514 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.262 -6.622 1.561 1.00 0.00 H new ATOM 0 HG3 GLU A 108 18.919 -7.168 1.388 1.00 0.00 H new ATOM 465 N ALA A 109 18.139 -2.102 -0.087 1.00 0.00 N ATOM 466 CA ALA A 109 18.640 -0.824 -0.606 1.00 0.00 C ATOM 467 C ALA A 109 17.827 -0.317 -1.814 1.00 0.00 C ATOM 468 O ALA A 109 17.151 -1.084 -2.506 1.00 0.00 O ATOM 469 CB ALA A 109 20.124 -0.973 -0.983 1.00 0.00 C ATOM 0 H ALA A 109 17.603 -2.630 -0.775 1.00 0.00 H new ATOM 0 HA ALA A 109 18.528 -0.079 0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.498 -0.025 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.697 -1.257 -0.100 1.00 0.00 H new ATOM 0 HB3 ALA A 109 20.230 -1.743 -1.747 1.00 0.00 H new ATOM 475 N ILE A 110 17.945 0.985 -2.091 1.00 0.00 N ATOM 476 CA ILE A 110 17.196 1.724 -3.119 1.00 0.00 C ATOM 477 C ILE A 110 18.186 2.479 -4.017 1.00 0.00 C ATOM 478 O ILE A 110 19.134 3.097 -3.522 1.00 0.00 O ATOM 479 CB ILE A 110 16.193 2.695 -2.437 1.00 0.00 C ATOM 480 CG1 ILE A 110 15.163 1.906 -1.591 1.00 0.00 C ATOM 481 CG2 ILE A 110 15.502 3.596 -3.483 1.00 0.00 C ATOM 482 CD1 ILE A 110 14.112 2.757 -0.870 1.00 0.00 C ATOM 0 H ILE A 110 18.596 1.583 -1.582 1.00 0.00 H new ATOM 0 HA ILE A 110 16.625 1.034 -3.740 1.00 0.00 H new ATOM 0 HB ILE A 110 16.746 3.347 -1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.649 1.200 -2.243 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.703 1.319 -0.848 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.805 4.267 -2.981 1.00 0.00 H new ATOM 0 HG22 ILE A 110 16.254 4.183 -4.011 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.959 2.975 -4.196 1.00 0.00 H new ATOM 0 HD11 ILE A 110 13.441 2.107 -0.308 1.00 0.00 H new ATOM 0 HD12 ILE A 110 14.608 3.446 -0.186 1.00 0.00 H new ATOM 0 HD13 ILE A 110 13.538 3.324 -1.603 1.00 0.00 H new ATOM 566 N PHE A 116 16.171 -1.950 -7.251 1.00 0.00 N ATOM 567 CA PHE A 116 15.992 -2.165 -5.812 1.00 0.00 C ATOM 568 C PHE A 116 16.667 -3.473 -5.385 1.00 0.00 C ATOM 569 O PHE A 116 16.443 -4.521 -5.997 1.00 0.00 O ATOM 570 CB PHE A 116 14.490 -2.232 -5.504 1.00 0.00 C ATOM 571 CG PHE A 116 13.747 -0.920 -5.666 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.225 -0.534 -6.915 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.598 -0.071 -4.556 1.00 0.00 C ATOM 574 CE1 PHE A 116 12.581 0.709 -7.056 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.949 1.169 -4.695 1.00 0.00 C ATOM 576 CZ PHE A 116 12.445 1.562 -5.947 1.00 0.00 C ATOM 0 HA PHE A 116 16.448 -1.342 -5.261 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.033 -2.975 -6.157 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.359 -2.583 -4.481 1.00 0.00 H new ATOM 0 HD1 PHE A 116 13.319 -1.193 -7.766 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.983 -0.372 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.191 1.008 -8.018 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.838 1.819 -3.840 1.00 0.00 H new ATOM 0 HZ PHE A 116 11.954 2.518 -6.057 1.00 0.00 H new ATOM 586 N THR A 117 17.482 -3.427 -4.330 1.00 0.00 N ATOM 587 CA THR A 117 18.089 -4.620 -3.712 1.00 0.00 C ATOM 588 C THR A 117 17.123 -5.186 -2.675 1.00 0.00 C ATOM 589 O THR A 117 16.552 -4.434 -1.884 1.00 0.00 O ATOM 590 CB THR A 117 19.433 -4.288 -3.046 1.00 0.00 C ATOM 591 OG1 THR A 117 20.269 -3.609 -3.960 1.00 0.00 O ATOM 592 CG2 THR A 117 20.203 -5.534 -2.608 1.00 0.00 C ATOM 0 H THR A 117 17.745 -2.555 -3.872 1.00 0.00 H new ATOM 0 HA THR A 117 18.280 -5.356 -4.493 1.00 0.00 H new ATOM 0 HB THR A 117 19.190 -3.683 -2.173 1.00 0.00 H new ATOM 0 HG1 THR A 117 21.123 -3.399 -3.528 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.144 -5.236 -2.145 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.607 -6.097 -1.890 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.409 -6.159 -3.477 1.00 0.00 H new ATOM 600 N VAL A 118 16.939 -6.506 -2.655 1.00 0.00 N ATOM 601 CA VAL A 118 15.914 -7.194 -1.856 1.00 0.00 C ATOM 602 C VAL A 118 16.448 -8.475 -1.215 1.00 0.00 C ATOM 603 O VAL A 118 17.285 -9.173 -1.792 1.00 0.00 O ATOM 604 CB VAL A 118 14.658 -7.522 -2.699 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.851 -6.262 -3.030 1.00 0.00 C ATOM 606 CG2 VAL A 118 14.966 -8.251 -4.017 1.00 0.00 C ATOM 0 H VAL A 118 17.511 -7.146 -3.206 1.00 0.00 H new ATOM 0 HA VAL A 118 15.635 -6.502 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 118 14.077 -8.193 -2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 118 12.978 -6.534 -3.623 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.527 -5.784 -2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.473 -5.570 -3.598 1.00 0.00 H new ATOM 0 HG21 VAL A 118 14.036 -8.446 -4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.615 -7.629 -4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.466 -9.196 -3.802 1.00 0.00 H new ATOM 616 N GLN A 119 15.914 -8.809 -0.038 1.00 0.00 N ATOM 617 CA GLN A 119 16.172 -10.056 0.684 1.00 0.00 C ATOM 618 C GLN A 119 14.860 -10.823 0.869 1.00 0.00 C ATOM 619 O GLN A 119 13.896 -10.295 1.426 1.00 0.00 O ATOM 620 CB GLN A 119 16.849 -9.763 2.034 1.00 0.00 C ATOM 621 CG GLN A 119 17.153 -11.061 2.806 1.00 0.00 C ATOM 622 CD GLN A 119 17.999 -10.830 4.056 1.00 0.00 C ATOM 623 OE1 GLN A 119 17.710 -9.987 4.896 1.00 0.00 O ATOM 624 NE2 GLN A 119 19.063 -11.583 4.243 1.00 0.00 N ATOM 0 H GLN A 119 15.266 -8.195 0.456 1.00 0.00 H new ATOM 0 HA GLN A 119 16.853 -10.678 0.104 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.775 -9.213 1.866 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.203 -9.124 2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.214 -11.535 3.092 1.00 0.00 H new ATOM 0 HG3 GLN A 119 17.672 -11.756 2.146 1.00 0.00 H new ATOM 0 HE21 GLN A 119 19.316 -12.289 3.552 1.00 0.00 H new ATOM 0 HE22 GLN A 119 19.634 -11.460 5.079 1.00 0.00 H new ATOM 633 N PHE A 120 14.827 -12.069 0.400 1.00 0.00 N ATOM 634 CA PHE A 120 13.676 -12.969 0.530 1.00 0.00 C ATOM 635 C PHE A 120 13.717 -13.751 1.854 1.00 0.00 C ATOM 636 O PHE A 120 14.758 -13.832 2.512 1.00 0.00 O ATOM 637 CB PHE A 120 13.633 -13.906 -0.690 1.00 0.00 C ATOM 638 CG PHE A 120 12.944 -13.304 -1.905 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.450 -12.141 -2.523 1.00 0.00 C ATOM 640 CD2 PHE A 120 11.773 -13.902 -2.413 1.00 0.00 C ATOM 641 CE1 PHE A 120 12.786 -11.580 -3.628 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.122 -13.349 -3.530 1.00 0.00 C ATOM 643 CZ PHE A 120 11.633 -12.197 -4.142 1.00 0.00 C ATOM 0 H PHE A 120 15.614 -12.492 -0.091 1.00 0.00 H new ATOM 0 HA PHE A 120 12.759 -12.380 0.554 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.652 -14.180 -0.961 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.119 -14.826 -0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 120 14.351 -11.680 -2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.374 -14.789 -1.942 1.00 0.00 H new ATOM 0 HE1 PHE A 120 13.162 -10.675 -4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.227 -13.813 -3.917 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.140 -11.783 -5.009 1.00 0.00 H new ATOM 653 N TYR A 121 12.588 -14.358 2.233 1.00 0.00 N ATOM 654 CA TYR A 121 12.427 -15.163 3.455 1.00 0.00 C ATOM 655 C TYR A 121 13.470 -16.289 3.637 1.00 0.00 C ATOM 656 O TYR A 121 13.803 -16.650 4.768 1.00 0.00 O ATOM 657 CB TYR A 121 11.002 -15.743 3.484 1.00 0.00 C ATOM 658 CG TYR A 121 10.764 -16.876 2.496 1.00 0.00 C ATOM 659 CD1 TYR A 121 10.506 -16.599 1.138 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.850 -18.215 2.932 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.356 -17.654 0.216 1.00 0.00 C ATOM 662 CE2 TYR A 121 10.685 -19.272 2.015 1.00 0.00 C ATOM 663 CZ TYR A 121 10.438 -18.993 0.654 1.00 0.00 C ATOM 664 OH TYR A 121 10.279 -20.014 -0.231 1.00 0.00 O ATOM 0 H TYR A 121 11.731 -14.303 1.682 1.00 0.00 H new ATOM 0 HA TYR A 121 12.598 -14.488 4.293 1.00 0.00 H new ATOM 0 HB2 TYR A 121 10.790 -16.104 4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.292 -14.942 3.277 1.00 0.00 H new ATOM 0 HD1 TYR A 121 10.423 -15.575 0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 121 11.043 -18.431 3.972 1.00 0.00 H new ATOM 0 HE1 TYR A 121 10.178 -17.438 -0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 121 10.748 -20.296 2.354 1.00 0.00 H new ATOM 0 HH TYR A 121 10.367 -20.870 0.238 1.00 0.00 H new ATOM 674 N ASP A 122 14.010 -16.828 2.538 1.00 0.00 N ATOM 675 CA ASP A 122 15.078 -17.840 2.525 1.00 0.00 C ATOM 676 C ASP A 122 16.444 -17.311 3.027 1.00 0.00 C ATOM 677 O ASP A 122 17.296 -18.093 3.456 1.00 0.00 O ATOM 678 CB ASP A 122 15.195 -18.373 1.089 1.00 0.00 C ATOM 679 CG ASP A 122 16.213 -19.518 0.960 1.00 0.00 C ATOM 680 OD1 ASP A 122 15.931 -20.637 1.451 1.00 0.00 O ATOM 681 OD2 ASP A 122 17.283 -19.309 0.338 1.00 0.00 O ATOM 0 H ASP A 122 13.707 -16.564 1.600 1.00 0.00 H new ATOM 0 HA ASP A 122 14.808 -18.632 3.223 1.00 0.00 H new ATOM 0 HB2 ASP A 122 14.218 -18.722 0.755 1.00 0.00 H new ATOM 0 HB3 ASP A 122 15.486 -17.558 0.426 1.00 0.00 H new ATOM 686 N GLY A 123 16.658 -15.990 2.984 1.00 0.00 N ATOM 687 CA GLY A 123 17.882 -15.295 3.405 1.00 0.00 C ATOM 688 C GLY A 123 18.724 -14.751 2.243 1.00 0.00 C ATOM 689 O GLY A 123 19.529 -13.839 2.445 1.00 0.00 O ATOM 0 H GLY A 123 15.948 -15.345 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.610 -14.468 4.061 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.493 -15.981 3.992 1.00 0.00 H new ATOM 693 N VAL A 124 18.528 -15.284 1.029 1.00 0.00 N ATOM 694 CA VAL A 124 19.188 -14.856 -0.220 1.00 0.00 C ATOM 695 C VAL A 124 18.954 -13.370 -0.537 1.00 0.00 C ATOM 696 O VAL A 124 17.874 -12.835 -0.270 1.00 0.00 O ATOM 697 CB VAL A 124 18.740 -15.769 -1.385 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.246 -15.655 -1.718 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.553 -15.529 -2.664 1.00 0.00 C ATOM 0 H VAL A 124 17.879 -16.057 0.880 1.00 0.00 H new ATOM 0 HA VAL A 124 20.264 -14.960 -0.083 1.00 0.00 H new ATOM 0 HB VAL A 124 18.929 -16.778 -1.020 1.00 0.00 H new ATOM 0 HG11 VAL A 124 17.005 -16.324 -2.544 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.656 -15.931 -0.844 1.00 0.00 H new ATOM 0 HG13 VAL A 124 17.014 -14.629 -2.002 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.199 -16.195 -3.451 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.432 -14.494 -2.983 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.607 -15.728 -2.468 1.00 0.00 H new ATOM 709 N ILE A 125 19.956 -12.716 -1.139 1.00 0.00 N ATOM 710 CA ILE A 125 19.941 -11.290 -1.505 1.00 0.00 C ATOM 711 C ILE A 125 20.358 -11.123 -2.974 1.00 0.00 C ATOM 712 O ILE A 125 21.440 -11.563 -3.374 1.00 0.00 O ATOM 713 CB ILE A 125 20.860 -10.445 -0.579 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.585 -10.724 0.917 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.684 -8.944 -0.895 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.410 -9.880 1.896 1.00 0.00 C ATOM 0 H ILE A 125 20.829 -13.178 -1.394 1.00 0.00 H new ATOM 0 HA ILE A 125 18.924 -10.921 -1.374 1.00 0.00 H new ATOM 0 HB ILE A 125 21.892 -10.735 -0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 125 19.527 -10.552 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 125 20.779 -11.778 1.116 1.00 0.00 H new ATOM 0 HG21 ILE A 125 21.330 -8.357 -0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 125 20.952 -8.757 -1.935 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.645 -8.657 -0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 125 21.146 -10.148 2.919 1.00 0.00 H new ATOM 0 HD12 ILE A 125 22.471 -10.068 1.734 1.00 0.00 H new ATOM 0 HD13 ILE A 125 21.200 -8.823 1.732 1.00 0.00 H new ATOM 728 N ARG A 126 19.505 -10.457 -3.760 1.00 0.00 N ATOM 729 CA ARG A 126 19.730 -10.022 -5.157 1.00 0.00 C ATOM 730 C ARG A 126 19.083 -8.645 -5.380 1.00 0.00 C ATOM 731 O ARG A 126 18.600 -8.025 -4.432 1.00 0.00 O ATOM 732 CB ARG A 126 19.180 -11.083 -6.144 1.00 0.00 C ATOM 733 CG ARG A 126 19.935 -12.424 -6.177 1.00 0.00 C ATOM 734 CD ARG A 126 21.375 -12.262 -6.683 1.00 0.00 C ATOM 735 NE ARG A 126 22.054 -13.564 -6.832 1.00 0.00 N ATOM 736 CZ ARG A 126 23.264 -13.762 -7.326 1.00 0.00 C ATOM 737 NH1 ARG A 126 24.013 -12.782 -7.748 1.00 0.00 N ATOM 738 NH2 ARG A 126 23.752 -14.966 -7.409 1.00 0.00 N ATOM 0 H ARG A 126 18.580 -10.187 -3.424 1.00 0.00 H new ATOM 0 HA ARG A 126 20.800 -9.926 -5.344 1.00 0.00 H new ATOM 0 HB2 ARG A 126 18.138 -11.281 -5.892 1.00 0.00 H new ATOM 0 HB3 ARG A 126 19.190 -10.658 -7.147 1.00 0.00 H new ATOM 0 HG2 ARG A 126 19.949 -12.857 -5.177 1.00 0.00 H new ATOM 0 HG3 ARG A 126 19.402 -13.124 -6.820 1.00 0.00 H new ATOM 0 HD2 ARG A 126 21.367 -11.745 -7.642 1.00 0.00 H new ATOM 0 HD3 ARG A 126 21.936 -11.637 -5.988 1.00 0.00 H new ATOM 0 HE ARG A 126 21.541 -14.390 -6.524 1.00 0.00 H new ATOM 0 HH11 ARG A 126 23.670 -11.822 -7.703 1.00 0.00 H new ATOM 0 HH12 ARG A 126 24.942 -12.975 -8.123 1.00 0.00 H new ATOM 0 HH21 ARG A 126 23.200 -15.763 -7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 126 24.686 -15.112 -7.791 1.00 0.00 H new ATOM 752 N CYS A 127 19.052 -8.154 -6.618 1.00 0.00 N ATOM 753 CA CYS A 127 18.334 -6.931 -6.987 1.00 0.00 C ATOM 754 C CYS A 127 17.433 -7.133 -8.216 1.00 0.00 C ATOM 755 O CYS A 127 17.661 -8.024 -9.040 1.00 0.00 O ATOM 756 CB CYS A 127 19.330 -5.768 -7.146 1.00 0.00 C ATOM 757 SG CYS A 127 20.485 -6.045 -8.522 1.00 0.00 S ATOM 0 H CYS A 127 19.529 -8.598 -7.403 1.00 0.00 H new ATOM 0 HA CYS A 127 17.650 -6.670 -6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 127 18.781 -4.841 -7.314 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.892 -5.643 -6.220 1.00 0.00 H new ATOM 0 HG CYS A 127 21.300 -5.036 -8.614 1.00 0.00 H new ATOM 763 N LEU A 128 16.386 -6.310 -8.313 1.00 0.00 N ATOM 764 CA LEU A 128 15.305 -6.403 -9.298 1.00 0.00 C ATOM 765 C LEU A 128 14.841 -5.006 -9.744 1.00 0.00 C ATOM 766 O LEU A 128 15.012 -4.011 -9.029 1.00 0.00 O ATOM 767 CB LEU A 128 14.108 -7.158 -8.673 1.00 0.00 C ATOM 768 CG LEU A 128 14.300 -8.660 -8.391 1.00 0.00 C ATOM 769 CD1 LEU A 128 13.072 -9.201 -7.657 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.478 -9.473 -9.676 1.00 0.00 C ATOM 0 H LEU A 128 16.263 -5.523 -7.676 1.00 0.00 H new ATOM 0 HA LEU A 128 15.680 -6.939 -10.170 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.850 -6.667 -7.734 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.251 -7.045 -9.338 1.00 0.00 H new ATOM 0 HG LEU A 128 15.202 -8.761 -7.788 1.00 0.00 H new ATOM 0 HD11 LEU A 128 13.207 -10.264 -7.457 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.947 -8.667 -6.715 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.186 -9.058 -8.276 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.610 -10.526 -9.425 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.595 -9.358 -10.305 1.00 0.00 H new ATOM 0 HD23 LEU A 128 15.356 -9.115 -10.214 1.00 0.00 H new ATOM 782 N LYS A 129 14.217 -4.940 -10.924 1.00 0.00 N ATOM 783 CA LYS A 129 13.505 -3.750 -11.418 1.00 0.00 C ATOM 784 C LYS A 129 12.185 -3.561 -10.658 1.00 0.00 C ATOM 785 O LYS A 129 11.580 -4.534 -10.201 1.00 0.00 O ATOM 786 CB LYS A 129 13.219 -3.905 -12.924 1.00 0.00 C ATOM 787 CG LYS A 129 14.505 -3.981 -13.767 1.00 0.00 C ATOM 788 CD LYS A 129 14.228 -4.008 -15.277 1.00 0.00 C ATOM 789 CE LYS A 129 13.472 -5.272 -15.712 1.00 0.00 C ATOM 790 NZ LYS A 129 13.278 -5.309 -17.185 1.00 0.00 N ATOM 0 H LYS A 129 14.190 -5.724 -11.576 1.00 0.00 H new ATOM 0 HA LYS A 129 14.132 -2.873 -11.254 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.629 -4.807 -13.087 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.616 -3.063 -13.264 1.00 0.00 H new ATOM 0 HG2 LYS A 129 15.138 -3.124 -13.534 1.00 0.00 H new ATOM 0 HG3 LYS A 129 15.064 -4.875 -13.489 1.00 0.00 H new ATOM 0 HD2 LYS A 129 13.647 -3.128 -15.553 1.00 0.00 H new ATOM 0 HD3 LYS A 129 15.173 -3.949 -15.818 1.00 0.00 H new ATOM 0 HE2 LYS A 129 14.025 -6.156 -15.394 1.00 0.00 H new ATOM 0 HE3 LYS A 129 12.503 -5.307 -15.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 12.764 -6.175 -17.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 12.729 -4.478 -17.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 14.204 -5.300 -17.657 1.00 0.00 H new ATOM 804 N ARG A 130 11.666 -2.327 -10.627 1.00 0.00 N ATOM 805 CA ARG A 130 10.308 -2.010 -10.128 1.00 0.00 C ATOM 806 C ARG A 130 9.182 -2.813 -10.803 1.00 0.00 C ATOM 807 O ARG A 130 8.143 -3.051 -10.193 1.00 0.00 O ATOM 808 CB ARG A 130 10.057 -0.502 -10.194 1.00 0.00 C ATOM 809 CG ARG A 130 9.960 0.059 -11.619 1.00 0.00 C ATOM 810 CD ARG A 130 9.650 1.549 -11.514 1.00 0.00 C ATOM 811 NE ARG A 130 9.467 2.160 -12.846 1.00 0.00 N ATOM 812 CZ ARG A 130 8.916 3.334 -13.106 1.00 0.00 C ATOM 813 NH1 ARG A 130 8.477 4.122 -12.165 1.00 0.00 N ATOM 814 NH2 ARG A 130 8.792 3.742 -14.336 1.00 0.00 N ATOM 0 H ARG A 130 12.178 -1.506 -10.950 1.00 0.00 H new ATOM 0 HA ARG A 130 10.281 -2.328 -9.086 1.00 0.00 H new ATOM 0 HB2 ARG A 130 9.132 -0.276 -9.663 1.00 0.00 H new ATOM 0 HB3 ARG A 130 10.861 0.012 -9.667 1.00 0.00 H new ATOM 0 HG2 ARG A 130 10.895 -0.100 -12.156 1.00 0.00 H new ATOM 0 HG3 ARG A 130 9.179 -0.455 -12.179 1.00 0.00 H new ATOM 0 HD2 ARG A 130 8.748 1.693 -10.920 1.00 0.00 H new ATOM 0 HD3 ARG A 130 10.461 2.054 -10.989 1.00 0.00 H new ATOM 0 HE ARG A 130 9.799 1.622 -13.647 1.00 0.00 H new ATOM 0 HH11 ARG A 130 8.552 3.840 -11.188 1.00 0.00 H new ATOM 0 HH12 ARG A 130 8.058 5.020 -12.406 1.00 0.00 H new ATOM 0 HH21 ARG A 130 9.120 3.156 -15.103 1.00 0.00 H new ATOM 0 HH22 ARG A 130 8.367 4.648 -14.532 1.00 0.00 H new ATOM 828 N MET A 131 9.409 -3.277 -12.037 1.00 0.00 N ATOM 829 CA MET A 131 8.533 -4.170 -12.806 1.00 0.00 C ATOM 830 C MET A 131 8.285 -5.541 -12.138 1.00 0.00 C ATOM 831 O MET A 131 7.298 -6.210 -12.452 1.00 0.00 O ATOM 832 CB MET A 131 9.171 -4.327 -14.199 1.00 0.00 C ATOM 833 CG MET A 131 8.291 -5.101 -15.183 1.00 0.00 C ATOM 834 SD MET A 131 8.882 -5.100 -16.900 1.00 0.00 S ATOM 835 CE MET A 131 8.409 -3.421 -17.405 1.00 0.00 C ATOM 0 H MET A 131 10.252 -3.027 -12.554 1.00 0.00 H new ATOM 0 HA MET A 131 7.540 -3.725 -12.866 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.380 -3.339 -14.609 1.00 0.00 H new ATOM 0 HB3 MET A 131 10.128 -4.839 -14.097 1.00 0.00 H new ATOM 0 HG2 MET A 131 8.211 -6.133 -14.842 1.00 0.00 H new ATOM 0 HG3 MET A 131 7.286 -4.679 -15.159 1.00 0.00 H new ATOM 0 HE1 MET A 131 8.143 -3.420 -18.462 1.00 0.00 H new ATOM 0 HE2 MET A 131 7.554 -3.091 -16.815 1.00 0.00 H new ATOM 0 HE3 MET A 131 9.246 -2.742 -17.241 1.00 0.00 H new ATOM 845 N HIS A 132 9.145 -5.952 -11.198 1.00 0.00 N ATOM 846 CA HIS A 132 9.135 -7.282 -10.562 1.00 0.00 C ATOM 847 C HIS A 132 8.946 -7.228 -9.035 1.00 0.00 C ATOM 848 O HIS A 132 9.107 -8.244 -8.359 1.00 0.00 O ATOM 849 CB HIS A 132 10.420 -8.031 -10.958 1.00 0.00 C ATOM 850 CG HIS A 132 10.617 -8.169 -12.450 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.775 -7.819 -13.154 1.00 0.00 N ATOM 852 CD2 HIS A 132 9.697 -8.661 -13.332 1.00 0.00 C ATOM 853 CE1 HIS A 132 11.525 -8.114 -14.441 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.284 -8.613 -14.578 1.00 0.00 N ATOM 0 H HIS A 132 9.891 -5.352 -10.846 1.00 0.00 H new ATOM 0 HA HIS A 132 8.265 -7.827 -10.929 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.278 -7.508 -10.536 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.401 -9.025 -10.511 1.00 0.00 H new ATOM 0 HD2 HIS A 132 8.705 -9.018 -13.099 1.00 0.00 H new ATOM 0 HE1 HIS A 132 12.223 -7.970 -15.252 1.00 0.00 H new ATOM 0 HE2 HIS A 132 9.851 -8.906 -15.454 1.00 0.00 H new ATOM 862 N ILE A 133 8.568 -6.065 -8.493 1.00 0.00 N ATOM 863 CA ILE A 133 8.313 -5.818 -7.063 1.00 0.00 C ATOM 864 C ILE A 133 6.932 -5.162 -6.911 1.00 0.00 C ATOM 865 O ILE A 133 6.532 -4.326 -7.728 1.00 0.00 O ATOM 866 CB ILE A 133 9.427 -4.936 -6.441 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.832 -5.546 -6.668 1.00 0.00 C ATOM 868 CG2 ILE A 133 9.179 -4.716 -4.933 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.973 -4.658 -6.165 1.00 0.00 C ATOM 0 H ILE A 133 8.424 -5.231 -9.062 1.00 0.00 H new ATOM 0 HA ILE A 133 8.322 -6.766 -6.524 1.00 0.00 H new ATOM 0 HB ILE A 133 9.393 -3.971 -6.946 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.885 -6.512 -6.165 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.970 -5.733 -7.733 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.974 -4.095 -4.520 1.00 0.00 H new ATOM 0 HG22 ILE A 133 8.219 -4.219 -4.791 1.00 0.00 H new ATOM 0 HG23 ILE A 133 9.169 -5.679 -4.422 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.927 -5.148 -6.357 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.946 -3.701 -6.686 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.859 -4.492 -5.094 1.00 0.00 H new ATOM 881 N LYS A 134 6.200 -5.533 -5.858 1.00 0.00 N ATOM 882 CA LYS A 134 4.840 -5.076 -5.547 1.00 0.00 C ATOM 883 C LYS A 134 4.723 -4.735 -4.061 1.00 0.00 C ATOM 884 O LYS A 134 5.318 -5.390 -3.202 1.00 0.00 O ATOM 885 CB LYS A 134 3.815 -6.169 -5.910 1.00 0.00 C ATOM 886 CG LYS A 134 3.873 -6.628 -7.380 1.00 0.00 C ATOM 887 CD LYS A 134 2.894 -7.769 -7.695 1.00 0.00 C ATOM 888 CE LYS A 134 1.427 -7.341 -7.571 1.00 0.00 C ATOM 889 NZ LYS A 134 0.510 -8.445 -7.957 1.00 0.00 N ATOM 0 H LYS A 134 6.555 -6.192 -5.165 1.00 0.00 H new ATOM 0 HA LYS A 134 4.632 -4.182 -6.135 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.978 -7.032 -5.265 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.813 -5.797 -5.697 1.00 0.00 H new ATOM 0 HG2 LYS A 134 3.653 -5.780 -8.028 1.00 0.00 H new ATOM 0 HG3 LYS A 134 4.887 -6.953 -7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 134 3.078 -8.131 -8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 134 3.084 -8.602 -7.018 1.00 0.00 H new ATOM 0 HE2 LYS A 134 1.220 -7.035 -6.545 1.00 0.00 H new ATOM 0 HE3 LYS A 134 1.244 -6.474 -8.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 -0.476 -8.126 -7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 0.693 -8.719 -8.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 0.670 -9.263 -7.335 1.00 0.00 H new ATOM 903 N ALA A 135 3.915 -3.726 -3.753 1.00 0.00 N ATOM 904 CA ALA A 135 3.538 -3.409 -2.379 1.00 0.00 C ATOM 905 C ALA A 135 2.695 -4.555 -1.785 1.00 0.00 C ATOM 906 O ALA A 135 1.827 -5.114 -2.463 1.00 0.00 O ATOM 907 CB ALA A 135 2.775 -2.079 -2.372 1.00 0.00 C ATOM 0 H ALA A 135 3.503 -3.104 -4.449 1.00 0.00 H new ATOM 0 HA ALA A 135 4.426 -3.304 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.487 -1.830 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.414 -1.291 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 135 1.881 -2.169 -2.989 1.00 0.00 H new ATOM 913 N MET A 136 2.935 -4.904 -0.518 1.00 0.00 N ATOM 914 CA MET A 136 2.122 -5.894 0.199 1.00 0.00 C ATOM 915 C MET A 136 0.673 -5.371 0.357 1.00 0.00 C ATOM 916 O MET A 136 0.494 -4.247 0.841 1.00 0.00 O ATOM 917 CB MET A 136 2.786 -6.213 1.545 1.00 0.00 C ATOM 918 CG MET A 136 2.128 -7.414 2.232 1.00 0.00 C ATOM 919 SD MET A 136 3.003 -8.019 3.703 1.00 0.00 S ATOM 920 CE MET A 136 4.455 -8.779 2.921 1.00 0.00 C ATOM 0 H MET A 136 3.694 -4.511 0.039 1.00 0.00 H new ATOM 0 HA MET A 136 2.063 -6.823 -0.368 1.00 0.00 H new ATOM 0 HB2 MET A 136 3.845 -6.419 1.389 1.00 0.00 H new ATOM 0 HB3 MET A 136 2.723 -5.342 2.197 1.00 0.00 H new ATOM 0 HG2 MET A 136 1.112 -7.141 2.517 1.00 0.00 H new ATOM 0 HG3 MET A 136 2.049 -8.229 1.512 1.00 0.00 H new ATOM 0 HE1 MET A 136 4.792 -9.624 3.522 1.00 0.00 H new ATOM 0 HE2 MET A 136 4.190 -9.127 1.923 1.00 0.00 H new ATOM 0 HE3 MET A 136 5.256 -8.043 2.848 1.00 0.00 H new