USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 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 71 HIS : no HD1:sc= -0.259 K(o=-0.51,f=-1.2) USER MOD Set 1.2: A 72 MET CE :methyl 161:sc= -0.254 (180deg=-1.15) USER MOD Single : A 14 TYR OH : rot -141:sc= 0.707 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.164 F(o=-4.8!,f=-0.16) USER MOD Single : A 26 MET CE :methyl -167:sc= 0 (180deg=-0.242) USER MOD Single : A 30 MET CE :methyl -157:sc= -0.125 (180deg=-2.25) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.017 F(o=-1.1,f=-0.017) USER MOD Single : A 48 SER OG : rot 170:sc= -0.21 USER MOD Single : A 56 GLN :FLIP amide:sc= -0.874 F(o=-5!,f=-0.87) USER MOD Single : A 61 SER OG : rot -40:sc= -0.0842 USER MOD Single : A 62 THR OG1 : rot -96:sc= -0.146 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0499 USER MOD Single : A 66 TYR OH : rot 174:sc= 1.08 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 3.322 7.434 -9.107 1.00 0.00 N ATOM 145 CA TYR A 14 4.160 6.334 -8.712 1.00 0.00 C ATOM 146 C TYR A 14 4.565 6.503 -7.243 1.00 0.00 C ATOM 147 O TYR A 14 4.511 5.557 -6.468 1.00 0.00 O ATOM 148 CB TYR A 14 5.401 6.272 -9.614 1.00 0.00 C ATOM 149 CG TYR A 14 6.394 5.193 -9.246 1.00 0.00 C ATOM 150 CD1 TYR A 14 6.033 3.858 -9.235 1.00 0.00 C ATOM 151 CD2 TYR A 14 7.701 5.522 -8.905 1.00 0.00 C ATOM 152 CE1 TYR A 14 6.959 2.866 -8.904 1.00 0.00 C ATOM 153 CE2 TYR A 14 8.620 4.546 -8.562 1.00 0.00 C ATOM 154 CZ TYR A 14 8.241 3.220 -8.569 1.00 0.00 C ATOM 155 OH TYR A 14 9.145 2.230 -8.233 1.00 0.00 O ATOM 0 HA TYR A 14 3.611 5.398 -8.820 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.078 6.115 -10.643 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.905 7.238 -9.582 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.020 3.578 -9.486 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.005 6.558 -8.908 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.667 1.826 -8.912 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.628 4.821 -8.290 1.00 0.00 H new ATOM 0 HH TYR A 14 9.711 2.540 -7.496 1.00 0.00 H new ATOM 165 N ALA A 15 4.951 7.728 -6.902 1.00 0.00 N ATOM 166 CA ALA A 15 5.253 8.086 -5.525 1.00 0.00 C ATOM 167 C ALA A 15 4.081 7.797 -4.605 1.00 0.00 C ATOM 168 O ALA A 15 4.262 7.372 -3.453 1.00 0.00 O ATOM 169 CB ALA A 15 5.639 9.567 -5.429 1.00 0.00 C ATOM 0 H ALA A 15 5.062 8.493 -7.567 1.00 0.00 H new ATOM 0 HA ALA A 15 6.095 7.474 -5.203 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.862 9.818 -4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.519 9.754 -6.045 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.811 10.182 -5.782 1.00 0.00 H new ATOM 175 N LEU A 16 2.881 8.000 -5.119 1.00 0.00 N ATOM 176 CA LEU A 16 1.669 7.768 -4.357 1.00 0.00 C ATOM 177 C LEU A 16 1.415 6.271 -4.175 1.00 0.00 C ATOM 178 O LEU A 16 1.136 5.790 -3.069 1.00 0.00 O ATOM 179 CB LEU A 16 0.478 8.402 -5.064 1.00 0.00 C ATOM 180 CG LEU A 16 -0.866 8.207 -4.385 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.913 8.945 -3.068 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.975 8.655 -5.296 1.00 0.00 C ATOM 0 H LEU A 16 2.720 8.329 -6.071 1.00 0.00 H new ATOM 0 HA LEU A 16 1.796 8.223 -3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.664 9.472 -5.163 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.418 7.995 -6.073 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.001 7.146 -4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.885 8.791 -2.599 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.129 8.567 -2.411 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.759 10.010 -3.242 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.935 8.511 -4.799 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.845 9.710 -5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.950 8.069 -6.215 1.00 0.00 H new ATOM 194 N TYR A 17 1.551 5.538 -5.286 1.00 0.00 N ATOM 195 CA TYR A 17 1.341 4.093 -5.324 1.00 0.00 C ATOM 196 C TYR A 17 2.256 3.401 -4.331 1.00 0.00 C ATOM 197 O TYR A 17 1.803 2.631 -3.478 1.00 0.00 O ATOM 198 CB TYR A 17 1.594 3.578 -6.738 1.00 0.00 C ATOM 199 CG TYR A 17 1.599 2.071 -6.867 1.00 0.00 C ATOM 200 CD1 TYR A 17 0.414 1.348 -6.911 1.00 0.00 C ATOM 201 CD2 TYR A 17 2.805 1.366 -6.949 1.00 0.00 C ATOM 202 CE1 TYR A 17 0.407 -0.030 -7.030 1.00 0.00 C ATOM 203 CE2 TYR A 17 2.812 -0.009 -7.075 1.00 0.00 C ATOM 204 CZ TYR A 17 1.614 -0.705 -7.114 1.00 0.00 C ATOM 205 OH TYR A 17 1.633 -2.078 -7.241 1.00 0.00 O ATOM 0 H TYR A 17 1.812 5.937 -6.188 1.00 0.00 H new ATOM 0 HA TYR A 17 0.310 3.872 -5.046 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.830 3.984 -7.401 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.553 3.963 -7.085 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.526 1.875 -6.851 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.741 1.904 -6.913 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.527 -0.572 -7.057 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.749 -0.541 -7.143 1.00 0.00 H new ATOM 0 HH TYR A 17 2.561 -2.389 -7.288 1.00 0.00 H new ATOM 215 N VAL A 18 3.544 3.655 -4.456 1.00 0.00 N ATOM 216 CA VAL A 18 4.533 3.046 -3.576 1.00 0.00 C ATOM 217 C VAL A 18 4.313 3.453 -2.107 1.00 0.00 C ATOM 218 O VAL A 18 4.362 2.617 -1.213 1.00 0.00 O ATOM 219 CB VAL A 18 5.981 3.345 -4.013 1.00 0.00 C ATOM 220 CG1 VAL A 18 6.274 2.751 -5.378 1.00 0.00 C ATOM 221 CG2 VAL A 18 6.269 4.846 -4.010 1.00 0.00 C ATOM 0 H VAL A 18 3.935 4.281 -5.160 1.00 0.00 H new ATOM 0 HA VAL A 18 4.388 1.969 -3.658 1.00 0.00 H new ATOM 0 HB VAL A 18 6.642 2.875 -3.285 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.302 2.978 -5.660 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.138 1.670 -5.341 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.593 3.178 -6.114 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.299 5.020 -4.323 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.590 5.348 -4.700 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.124 5.242 -3.005 1.00 0.00 H new ATOM 231 N ARG A 19 4.054 4.745 -1.869 1.00 0.00 N ATOM 232 CA ARG A 19 3.884 5.244 -0.503 1.00 0.00 C ATOM 233 C ARG A 19 2.812 4.472 0.287 1.00 0.00 C ATOM 234 O ARG A 19 2.960 4.231 1.462 1.00 0.00 O ATOM 235 CB ARG A 19 3.564 6.757 -0.552 1.00 0.00 C ATOM 236 CG ARG A 19 3.594 7.473 0.806 1.00 0.00 C ATOM 237 CD ARG A 19 2.286 7.290 1.584 1.00 0.00 C ATOM 238 NE ARG A 19 1.151 7.877 0.877 1.00 0.00 N ATOM 239 CZ ARG A 19 -0.068 7.375 0.880 1.00 0.00 C ATOM 240 NH1 ARG A 19 -0.342 6.254 1.556 1.00 0.00 N ATOM 241 NH2 ARG A 19 -1.029 7.986 0.214 1.00 0.00 N ATOM 0 H ARG A 19 3.959 5.454 -2.596 1.00 0.00 H new ATOM 0 HA ARG A 19 4.819 5.083 0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.278 7.242 -1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.576 6.890 -0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.424 7.090 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.777 8.536 0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.104 6.227 1.746 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.380 7.750 2.567 1.00 0.00 H new ATOM 0 HE ARG A 19 1.312 8.732 0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.396 5.779 2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.289 5.874 1.552 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.827 8.843 -0.301 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.974 7.601 0.214 1.00 0.00 H new ATOM 255 N ASP A 20 1.732 4.086 -0.394 1.00 0.00 N ATOM 256 CA ASP A 20 0.643 3.361 0.258 1.00 0.00 C ATOM 257 C ASP A 20 1.118 2.005 0.726 1.00 0.00 C ATOM 258 O ASP A 20 0.811 1.572 1.847 1.00 0.00 O ATOM 259 CB ASP A 20 -0.558 3.212 -0.685 1.00 0.00 C ATOM 260 CG ASP A 20 -1.719 2.505 -0.020 1.00 0.00 C ATOM 261 OD1 ASP A 20 -2.519 3.178 0.658 1.00 0.00 O ATOM 262 OD2 ASP A 20 -1.846 1.270 -0.178 1.00 0.00 O ATOM 0 H ASP A 20 1.589 4.262 -1.389 1.00 0.00 H new ATOM 0 HA ASP A 20 0.323 3.937 1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.879 4.198 -1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.255 2.656 -1.572 1.00 0.00 H new ATOM 267 N THR A 21 1.891 1.315 -0.088 1.00 0.00 N ATOM 268 CA THR A 21 2.311 -0.041 0.240 1.00 0.00 C ATOM 269 C THR A 21 3.606 -0.038 1.046 1.00 0.00 C ATOM 270 O THR A 21 3.850 -0.945 1.862 1.00 0.00 O ATOM 271 CB THR A 21 2.481 -0.870 -1.054 1.00 0.00 C ATOM 272 OG1 THR A 21 1.279 -0.801 -1.811 1.00 0.00 O ATOM 273 CG2 THR A 21 2.812 -2.315 -0.747 1.00 0.00 C ATOM 0 H THR A 21 2.242 1.665 -0.979 1.00 0.00 H new ATOM 0 HA THR A 21 1.537 -0.499 0.856 1.00 0.00 H new ATOM 0 HB THR A 21 3.310 -0.453 -1.625 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.380 -1.323 -2.634 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.925 -2.868 -1.679 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.743 -2.363 -0.182 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.007 -2.755 -0.158 1.00 0.00 H new ATOM 281 N LEU A 22 4.441 0.963 0.838 1.00 0.00 N ATOM 282 CA LEU A 22 5.705 1.064 1.558 1.00 0.00 C ATOM 283 C LEU A 22 5.510 1.503 3.005 1.00 0.00 C ATOM 284 O LEU A 22 5.496 2.694 3.307 1.00 0.00 O ATOM 285 CB LEU A 22 6.682 2.020 0.848 1.00 0.00 C ATOM 286 CG LEU A 22 7.611 1.395 -0.204 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.584 0.429 0.457 1.00 0.00 C ATOM 288 CD2 LEU A 22 6.814 0.667 -1.269 1.00 0.00 C ATOM 0 H LEU A 22 4.270 1.720 0.176 1.00 0.00 H new ATOM 0 HA LEU A 22 6.135 0.062 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.100 2.806 0.366 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.300 2.501 1.606 1.00 0.00 H new ATOM 0 HG LEU A 22 8.170 2.201 -0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.236 -0.006 -0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.187 0.965 1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.027 -0.364 0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.496 0.234 -2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.227 -0.126 -0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.145 1.369 -1.767 1.00 0.00 H new ATOM 300 N GLN A 23 5.325 0.540 3.877 1.00 0.00 N ATOM 301 CA GLN A 23 5.267 0.789 5.308 1.00 0.00 C ATOM 302 C GLN A 23 6.581 0.382 5.955 1.00 0.00 C ATOM 303 O GLN A 23 7.324 -0.426 5.385 1.00 0.00 O ATOM 304 CB GLN A 23 4.096 0.013 5.935 1.00 0.00 C ATOM 305 CG GLN A 23 2.877 0.852 6.276 1.00 0.00 C ATOM 306 CD GLN A 23 1.979 1.166 5.085 1.00 0.00 C ATOM 307 OE1 GLN A 23 2.547 1.243 3.901 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 0.763 1.332 5.248 1.00 0.00 N flip ATOM 0 H GLN A 23 5.210 -0.440 3.620 1.00 0.00 H new ATOM 0 HA GLN A 23 5.106 1.853 5.479 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.794 -0.776 5.247 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.448 -0.474 6.844 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.290 0.329 7.031 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.209 1.789 6.723 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.360 1.264 6.182 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.164 1.537 4.448 1.00 0.00 H new ATOM 317 N PRO A 24 6.898 0.941 7.135 1.00 0.00 N ATOM 318 CA PRO A 24 8.093 0.556 7.882 1.00 0.00 C ATOM 319 C PRO A 24 8.235 -0.962 8.001 1.00 0.00 C ATOM 320 O PRO A 24 7.411 -1.614 8.645 1.00 0.00 O ATOM 321 CB PRO A 24 7.863 1.187 9.246 1.00 0.00 C ATOM 322 CG PRO A 24 6.988 2.351 9.009 1.00 0.00 C ATOM 323 CD PRO A 24 6.156 2.009 7.805 1.00 0.00 C ATOM 0 HA PRO A 24 9.012 0.885 7.396 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.395 0.479 9.930 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.806 1.493 9.699 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.357 2.547 9.876 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.576 3.251 8.833 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.158 1.678 8.094 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.029 2.873 7.153 1.00 0.00 H new ATOM 331 N GLY A 25 9.262 -1.509 7.370 1.00 0.00 N ATOM 332 CA GLY A 25 9.448 -2.945 7.359 1.00 0.00 C ATOM 333 C GLY A 25 9.486 -3.498 5.953 1.00 0.00 C ATOM 334 O GLY A 25 9.889 -4.641 5.743 1.00 0.00 O ATOM 0 H GLY A 25 9.973 -0.982 6.863 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.377 -3.195 7.872 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.639 -3.420 7.914 1.00 0.00 H new ATOM 338 N MET A 26 9.036 -2.701 4.971 1.00 0.00 N ATOM 339 CA MET A 26 9.149 -3.088 3.582 1.00 0.00 C ATOM 340 C MET A 26 10.585 -2.880 3.098 1.00 0.00 C ATOM 341 O MET A 26 11.154 -1.795 3.229 1.00 0.00 O ATOM 342 CB MET A 26 8.207 -2.266 2.710 1.00 0.00 C ATOM 343 CG MET A 26 6.744 -2.552 2.956 1.00 0.00 C ATOM 344 SD MET A 26 6.275 -4.215 2.476 1.00 0.00 S ATOM 345 CE MET A 26 4.498 -4.109 2.649 1.00 0.00 C ATOM 0 H MET A 26 8.596 -1.794 5.125 1.00 0.00 H new ATOM 0 HA MET A 26 8.878 -4.141 3.502 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.395 -1.207 2.886 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.435 -2.460 1.662 1.00 0.00 H new ATOM 0 HG2 MET A 26 6.522 -2.407 4.013 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.139 -1.834 2.402 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.069 -5.110 2.614 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.253 -3.642 3.603 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.088 -3.510 1.835 1.00 0.00 H new ATOM 355 N ARG A 27 11.177 -3.937 2.549 1.00 0.00 N ATOM 356 CA ARG A 27 12.521 -3.858 2.035 1.00 0.00 C ATOM 357 C ARG A 27 12.523 -3.144 0.685 1.00 0.00 C ATOM 358 O ARG A 27 11.546 -3.204 -0.074 1.00 0.00 O ATOM 359 CB ARG A 27 13.105 -5.271 1.904 1.00 0.00 C ATOM 360 CG ARG A 27 14.613 -5.291 1.699 1.00 0.00 C ATOM 361 CD ARG A 27 15.182 -6.668 1.989 1.00 0.00 C ATOM 362 NE ARG A 27 14.844 -7.121 3.339 1.00 0.00 N ATOM 363 CZ ARG A 27 15.642 -7.857 4.087 1.00 0.00 C ATOM 364 NH1 ARG A 27 16.807 -8.294 3.627 1.00 0.00 N ATOM 365 NH2 ARG A 27 15.242 -8.228 5.310 1.00 0.00 N ATOM 0 H ARG A 27 10.739 -4.853 2.453 1.00 0.00 H new ATOM 0 HA ARG A 27 13.141 -3.286 2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 27 12.861 -5.840 2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.626 -5.777 1.066 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.848 -5.005 0.674 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.082 -4.555 2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.798 -7.381 1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.266 -6.646 1.874 1.00 0.00 H new ATOM 0 HE ARG A 27 13.938 -6.852 3.723 1.00 0.00 H new ATOM 0 HH11 ARG A 27 17.100 -8.062 2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.410 -8.862 4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.326 -7.941 5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.853 -8.797 5.896 1.00 0.00 H new ATOM 379 N VAL A 28 13.612 -2.456 0.392 1.00 0.00 N ATOM 380 CA VAL A 28 13.699 -1.676 -0.839 1.00 0.00 C ATOM 381 C VAL A 28 15.034 -1.896 -1.535 1.00 0.00 C ATOM 382 O VAL A 28 16.012 -2.318 -0.913 1.00 0.00 O ATOM 383 CB VAL A 28 13.553 -0.162 -0.587 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.200 0.173 0.034 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.680 0.342 0.290 1.00 0.00 C ATOM 0 H VAL A 28 14.444 -2.418 0.981 1.00 0.00 H new ATOM 0 HA VAL A 28 12.876 -2.021 -1.464 1.00 0.00 H new ATOM 0 HB VAL A 28 13.609 0.342 -1.552 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.131 1.248 0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.403 -0.143 -0.639 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.098 -0.347 0.987 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.560 1.412 0.457 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.657 -0.179 1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.635 0.156 -0.202 1.00 0.00 H new ATOM 395 N ARG A 29 15.037 -1.667 -2.830 1.00 0.00 N ATOM 396 CA ARG A 29 16.258 -1.710 -3.606 1.00 0.00 C ATOM 397 C ARG A 29 16.466 -0.393 -4.341 1.00 0.00 C ATOM 398 O ARG A 29 15.510 0.188 -4.856 1.00 0.00 O ATOM 399 CB ARG A 29 16.223 -2.872 -4.600 1.00 0.00 C ATOM 400 CG ARG A 29 17.492 -3.060 -5.400 1.00 0.00 C ATOM 401 CD ARG A 29 17.445 -4.332 -6.226 1.00 0.00 C ATOM 402 NE ARG A 29 18.601 -4.449 -7.107 1.00 0.00 N ATOM 403 CZ ARG A 29 19.678 -5.188 -6.822 1.00 0.00 C ATOM 404 NH1 ARG A 29 19.759 -5.854 -5.677 1.00 0.00 N ATOM 405 NH2 ARG A 29 20.689 -5.249 -7.695 1.00 0.00 N ATOM 0 H ARG A 29 14.201 -1.447 -3.372 1.00 0.00 H new ATOM 0 HA ARG A 29 17.093 -1.865 -2.923 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.014 -3.792 -4.054 1.00 0.00 H new ATOM 0 HB3 ARG A 29 15.394 -2.716 -5.291 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.639 -2.203 -6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 29 18.347 -3.095 -4.725 1.00 0.00 H new ATOM 0 HD2 ARG A 29 17.405 -5.195 -5.562 1.00 0.00 H new ATOM 0 HD3 ARG A 29 16.532 -4.345 -6.821 1.00 0.00 H new ATOM 0 HE ARG A 29 18.587 -3.939 -7.990 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.995 -5.805 -5.003 1.00 0.00 H new ATOM 0 HH12 ARG A 29 20.586 -6.415 -5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.636 -4.733 -8.573 1.00 0.00 H new ATOM 0 HH22 ARG A 29 21.513 -5.811 -7.483 1.00 0.00 H new ATOM 419 N MET A 30 17.684 0.098 -4.343 1.00 0.00 N ATOM 420 CA MET A 30 18.027 1.339 -5.028 1.00 0.00 C ATOM 421 C MET A 30 18.150 1.066 -6.512 1.00 0.00 C ATOM 422 O MET A 30 19.076 0.415 -6.958 1.00 0.00 O ATOM 423 CB MET A 30 19.338 1.907 -4.470 1.00 0.00 C ATOM 424 CG MET A 30 19.641 3.313 -4.950 1.00 0.00 C ATOM 425 SD MET A 30 18.465 4.523 -4.322 1.00 0.00 S ATOM 426 CE MET A 30 19.236 6.049 -4.881 1.00 0.00 C ATOM 0 H MET A 30 18.471 -0.347 -3.871 1.00 0.00 H new ATOM 0 HA MET A 30 17.243 2.078 -4.864 1.00 0.00 H new ATOM 0 HB2 MET A 30 19.291 1.906 -3.381 1.00 0.00 H new ATOM 0 HB3 MET A 30 20.160 1.250 -4.754 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.647 3.592 -4.636 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.630 3.332 -6.040 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.895 6.878 -4.260 1.00 0.00 H new ATOM 0 HE2 MET A 30 20.319 5.959 -4.803 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.961 6.236 -5.919 1.00 0.00 H new ATOM 436 N LEU A 31 17.193 1.597 -7.237 1.00 0.00 N ATOM 437 CA LEU A 31 17.030 1.299 -8.656 1.00 0.00 C ATOM 438 C LEU A 31 17.848 2.278 -9.511 1.00 0.00 C ATOM 439 O LEU A 31 18.253 1.963 -10.626 1.00 0.00 O ATOM 440 CB LEU A 31 15.555 1.359 -9.009 1.00 0.00 C ATOM 441 CG LEU A 31 15.258 1.058 -10.457 1.00 0.00 C ATOM 442 CD1 LEU A 31 15.508 -0.416 -10.743 1.00 0.00 C ATOM 443 CD2 LEU A 31 13.840 1.458 -10.826 1.00 0.00 C ATOM 0 H LEU A 31 16.501 2.249 -6.867 1.00 0.00 H new ATOM 0 HA LEU A 31 17.403 0.296 -8.865 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.013 0.650 -8.383 1.00 0.00 H new ATOM 0 HB3 LEU A 31 15.175 2.352 -8.770 1.00 0.00 H new ATOM 0 HG LEU A 31 15.930 1.651 -11.078 1.00 0.00 H new ATOM 0 HD11 LEU A 31 15.291 -0.625 -11.791 1.00 0.00 H new ATOM 0 HD12 LEU A 31 16.550 -0.656 -10.533 1.00 0.00 H new ATOM 0 HD13 LEU A 31 14.862 -1.024 -10.110 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.659 1.228 -11.876 1.00 0.00 H new ATOM 0 HD22 LEU A 31 13.133 0.906 -10.206 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.709 2.527 -10.661 1.00 0.00 H new ATOM 455 N ASP A 32 18.104 3.464 -8.961 1.00 0.00 N ATOM 456 CA ASP A 32 18.870 4.490 -9.661 1.00 0.00 C ATOM 457 C ASP A 32 20.102 4.824 -8.838 1.00 0.00 C ATOM 458 O ASP A 32 20.117 4.640 -7.634 1.00 0.00 O ATOM 459 CB ASP A 32 18.013 5.741 -9.893 1.00 0.00 C ATOM 460 CG ASP A 32 18.643 6.730 -10.848 1.00 0.00 C ATOM 461 OD1 ASP A 32 18.620 6.476 -12.065 1.00 0.00 O ATOM 462 OD2 ASP A 32 19.158 7.776 -10.385 1.00 0.00 O ATOM 0 H ASP A 32 17.790 3.737 -8.030 1.00 0.00 H new ATOM 0 HA ASP A 32 19.176 4.117 -10.638 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.041 5.439 -10.283 1.00 0.00 H new ATOM 0 HB3 ASP A 32 17.835 6.233 -8.937 1.00 0.00 H new ATOM 467 N ASP A 33 21.152 5.308 -9.500 1.00 0.00 N ATOM 468 CA ASP A 33 22.378 5.670 -8.791 1.00 0.00 C ATOM 469 C ASP A 33 22.382 7.165 -8.488 1.00 0.00 C ATOM 470 O ASP A 33 22.203 7.989 -9.397 1.00 0.00 O ATOM 471 CB ASP A 33 23.596 5.322 -9.646 1.00 0.00 C ATOM 472 CG ASP A 33 24.902 5.781 -9.029 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.434 5.083 -8.146 1.00 0.00 O ATOM 474 OD2 ASP A 33 25.423 6.836 -9.446 1.00 0.00 O ATOM 0 H ASP A 33 21.180 5.457 -10.509 1.00 0.00 H new ATOM 0 HA ASP A 33 22.421 5.112 -7.856 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.631 4.243 -9.797 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.485 5.778 -10.630 1.00 0.00 H new ATOM 479 N TYR A 34 22.612 7.525 -7.219 1.00 0.00 N ATOM 480 CA TYR A 34 22.430 8.897 -6.806 1.00 0.00 C ATOM 481 C TYR A 34 23.251 9.235 -5.557 1.00 0.00 C ATOM 482 O TYR A 34 23.048 8.644 -4.484 1.00 0.00 O ATOM 483 CB TYR A 34 20.945 9.183 -6.593 1.00 0.00 C ATOM 484 CG TYR A 34 20.628 10.580 -6.142 1.00 0.00 C ATOM 485 CD1 TYR A 34 20.981 11.671 -6.936 1.00 0.00 C ATOM 486 CD2 TYR A 34 19.994 10.817 -4.938 1.00 0.00 C ATOM 487 CE1 TYR A 34 20.707 12.955 -6.524 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.715 12.099 -4.519 1.00 0.00 C ATOM 489 CZ TYR A 34 20.076 13.162 -5.319 1.00 0.00 C ATOM 490 OH TYR A 34 19.807 14.453 -4.885 1.00 0.00 O ATOM 0 H TYR A 34 22.918 6.889 -6.482 1.00 0.00 H new ATOM 0 HA TYR A 34 22.800 9.543 -7.602 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.415 8.989 -7.526 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.557 8.482 -5.854 1.00 0.00 H new ATOM 0 HD1 TYR A 34 21.474 11.507 -7.883 1.00 0.00 H new ATOM 0 HD2 TYR A 34 19.712 9.982 -4.314 1.00 0.00 H new ATOM 0 HE1 TYR A 34 20.986 13.795 -7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.219 12.269 -3.575 1.00 0.00 H new ATOM 0 HH TYR A 34 19.357 14.419 -4.015 1.00 0.00 H new ATOM 500 N GLU A 35 24.195 10.161 -5.714 1.00 0.00 N ATOM 501 CA GLU A 35 24.996 10.713 -4.635 1.00 0.00 C ATOM 502 C GLU A 35 25.816 9.626 -3.941 1.00 0.00 C ATOM 503 O GLU A 35 26.569 8.902 -4.597 1.00 0.00 O ATOM 504 CB GLU A 35 24.115 11.433 -3.621 1.00 0.00 C ATOM 505 CG GLU A 35 23.393 12.663 -4.170 1.00 0.00 C ATOM 506 CD GLU A 35 24.356 13.734 -4.613 1.00 0.00 C ATOM 507 OE1 GLU A 35 24.815 14.516 -3.752 1.00 0.00 O ATOM 508 OE2 GLU A 35 24.648 13.805 -5.839 1.00 0.00 O ATOM 0 H GLU A 35 24.427 10.557 -6.625 1.00 0.00 H new ATOM 0 HA GLU A 35 25.686 11.434 -5.074 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.373 10.731 -3.240 1.00 0.00 H new ATOM 0 HB3 GLU A 35 24.731 11.736 -2.774 1.00 0.00 H new ATOM 0 HG2 GLU A 35 22.766 12.369 -5.012 1.00 0.00 H new ATOM 0 HG3 GLU A 35 22.730 13.066 -3.404 1.00 0.00 H new ATOM 515 N GLU A 36 25.660 9.507 -2.619 1.00 0.00 N ATOM 516 CA GLU A 36 26.387 8.517 -1.834 1.00 0.00 C ATOM 517 C GLU A 36 25.891 7.104 -2.119 1.00 0.00 C ATOM 518 O GLU A 36 26.607 6.114 -1.945 1.00 0.00 O ATOM 519 CB GLU A 36 26.260 8.831 -0.335 1.00 0.00 C ATOM 520 CG GLU A 36 26.869 10.149 0.074 1.00 0.00 C ATOM 521 CD GLU A 36 26.643 10.473 1.539 1.00 0.00 C ATOM 522 OE1 GLU A 36 27.263 9.816 2.402 1.00 0.00 O ATOM 523 OE2 GLU A 36 25.831 11.383 1.835 1.00 0.00 O ATOM 0 H GLU A 36 25.030 10.092 -2.070 1.00 0.00 H new ATOM 0 HA GLU A 36 27.437 8.567 -2.123 1.00 0.00 H new ATOM 0 HB2 GLU A 36 25.204 8.831 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 36 26.735 8.032 0.234 1.00 0.00 H new ATOM 0 HG2 GLU A 36 27.940 10.127 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 36 26.446 10.945 -0.539 1.00 0.00 H new ATOM 530 N ILE A 37 24.647 7.013 -2.568 1.00 0.00 N ATOM 531 CA ILE A 37 24.007 5.729 -2.777 1.00 0.00 C ATOM 532 C ILE A 37 24.247 5.286 -4.220 1.00 0.00 C ATOM 533 O ILE A 37 24.299 6.119 -5.135 1.00 0.00 O ATOM 534 CB ILE A 37 22.483 5.775 -2.485 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.228 6.464 -1.140 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.898 4.372 -2.486 1.00 0.00 C ATOM 537 CD1 ILE A 37 22.939 5.804 0.035 1.00 0.00 C ATOM 0 H ILE A 37 24.062 7.818 -2.794 1.00 0.00 H new ATOM 0 HA ILE A 37 24.444 5.015 -2.079 1.00 0.00 H new ATOM 0 HB ILE A 37 21.992 6.349 -3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.548 7.504 -1.209 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.156 6.473 -0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.829 4.423 -2.280 1.00 0.00 H new ATOM 0 HG22 ILE A 37 22.058 3.912 -3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.387 3.773 -1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.710 6.348 0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.601 4.772 0.132 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.015 5.819 -0.136 1.00 0.00 H new ATOM 549 N SER A 38 24.390 3.994 -4.418 1.00 0.00 N ATOM 550 CA SER A 38 24.695 3.459 -5.724 1.00 0.00 C ATOM 551 C SER A 38 23.611 2.499 -6.188 1.00 0.00 C ATOM 552 O SER A 38 22.957 1.860 -5.349 1.00 0.00 O ATOM 553 CB SER A 38 26.048 2.737 -5.706 1.00 0.00 C ATOM 554 OG SER A 38 27.072 3.595 -5.222 1.00 0.00 O ATOM 0 H SER A 38 24.299 3.291 -3.685 1.00 0.00 H new ATOM 0 HA SER A 38 24.743 4.295 -6.422 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.983 1.850 -5.076 1.00 0.00 H new ATOM 0 HB3 SER A 38 26.297 2.397 -6.711 1.00 0.00 H new ATOM 0 HG SER A 38 27.926 3.115 -5.217 1.00 0.00 H new ATOM 560 N ALA A 39 23.402 2.416 -7.498 1.00 0.00 N ATOM 561 CA ALA A 39 22.411 1.520 -8.050 1.00 0.00 C ATOM 562 C ALA A 39 22.713 0.074 -7.686 1.00 0.00 C ATOM 563 O ALA A 39 23.834 -0.392 -7.851 1.00 0.00 O ATOM 564 CB ALA A 39 22.340 1.676 -9.564 1.00 0.00 C ATOM 0 H ALA A 39 23.911 2.963 -8.193 1.00 0.00 H new ATOM 0 HA ALA A 39 21.445 1.783 -7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 39 21.589 0.995 -9.965 1.00 0.00 H new ATOM 0 HB2 ALA A 39 22.068 2.702 -9.812 1.00 0.00 H new ATOM 0 HB3 ALA A 39 23.312 1.443 -10.000 1.00 0.00 H new ATOM 570 N GLY A 40 21.713 -0.612 -7.173 1.00 0.00 N ATOM 571 CA GLY A 40 21.890 -1.987 -6.738 1.00 0.00 C ATOM 572 C GLY A 40 21.938 -2.119 -5.233 1.00 0.00 C ATOM 573 O GLY A 40 21.866 -3.236 -4.706 1.00 0.00 O ATOM 0 H GLY A 40 20.770 -0.244 -7.046 1.00 0.00 H new ATOM 0 HA2 GLY A 40 21.073 -2.595 -7.126 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.812 -2.383 -7.163 1.00 0.00 H new ATOM 577 N ASP A 41 22.074 -0.995 -4.522 1.00 0.00 N ATOM 578 CA ASP A 41 22.051 -1.017 -3.061 1.00 0.00 C ATOM 579 C ASP A 41 20.690 -1.510 -2.583 1.00 0.00 C ATOM 580 O ASP A 41 19.663 -1.223 -3.204 1.00 0.00 O ATOM 581 CB ASP A 41 22.327 0.387 -2.489 1.00 0.00 C ATOM 582 CG ASP A 41 22.740 0.387 -1.021 1.00 0.00 C ATOM 583 OD1 ASP A 41 22.549 -0.642 -0.338 1.00 0.00 O ATOM 584 OD2 ASP A 41 23.302 1.409 -0.551 1.00 0.00 O ATOM 0 H ASP A 41 22.200 -0.069 -4.931 1.00 0.00 H new ATOM 0 HA ASP A 41 22.832 -1.691 -2.709 1.00 0.00 H new ATOM 0 HB2 ASP A 41 23.113 0.860 -3.077 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.432 0.998 -2.604 1.00 0.00 H new ATOM 589 N GLU A 42 20.679 -2.272 -1.512 1.00 0.00 N ATOM 590 CA GLU A 42 19.432 -2.763 -0.954 1.00 0.00 C ATOM 591 C GLU A 42 19.318 -2.322 0.489 1.00 0.00 C ATOM 592 O GLU A 42 20.324 -2.205 1.188 1.00 0.00 O ATOM 593 CB GLU A 42 19.353 -4.288 -1.062 1.00 0.00 C ATOM 594 CG GLU A 42 19.445 -4.792 -2.495 1.00 0.00 C ATOM 595 CD GLU A 42 19.266 -6.280 -2.624 1.00 0.00 C ATOM 596 OE1 GLU A 42 20.234 -7.033 -2.357 1.00 0.00 O ATOM 597 OE2 GLU A 42 18.164 -6.723 -2.993 1.00 0.00 O ATOM 0 H GLU A 42 21.516 -2.566 -1.009 1.00 0.00 H new ATOM 0 HA GLU A 42 18.600 -2.346 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 42 20.159 -4.730 -0.476 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.415 -4.629 -0.623 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.687 -4.290 -3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 42 20.415 -4.514 -2.907 1.00 0.00 H new ATOM 604 N GLY A 43 18.109 -2.069 0.933 1.00 0.00 N ATOM 605 CA GLY A 43 17.903 -1.528 2.249 1.00 0.00 C ATOM 606 C GLY A 43 16.479 -1.728 2.719 1.00 0.00 C ATOM 607 O GLY A 43 15.715 -2.429 2.078 1.00 0.00 O ATOM 0 H GLY A 43 17.255 -2.230 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.588 -2.005 2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.139 -0.464 2.246 1.00 0.00 H new ATOM 611 N GLU A 44 16.144 -1.114 3.830 1.00 0.00 N ATOM 612 CA GLU A 44 14.818 -1.271 4.406 1.00 0.00 C ATOM 613 C GLU A 44 14.142 0.101 4.566 1.00 0.00 C ATOM 614 O GLU A 44 14.810 1.105 4.807 1.00 0.00 O ATOM 615 CB GLU A 44 14.897 -1.987 5.757 1.00 0.00 C ATOM 616 CG GLU A 44 13.551 -2.351 6.340 1.00 0.00 C ATOM 617 CD GLU A 44 13.672 -3.043 7.676 1.00 0.00 C ATOM 618 OE1 GLU A 44 13.935 -4.267 7.692 1.00 0.00 O ATOM 619 OE2 GLU A 44 13.521 -2.370 8.717 1.00 0.00 O ATOM 0 H GLU A 44 16.766 -0.501 4.356 1.00 0.00 H new ATOM 0 HA GLU A 44 14.218 -1.881 3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.489 -2.895 5.641 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.427 -1.349 6.464 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.951 -1.448 6.454 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.020 -3.000 5.644 1.00 0.00 H new ATOM 626 N PHE A 45 12.827 0.110 4.452 1.00 0.00 N ATOM 627 CA PHE A 45 12.035 1.330 4.602 1.00 0.00 C ATOM 628 C PHE A 45 11.706 1.536 6.071 1.00 0.00 C ATOM 629 O PHE A 45 10.981 0.751 6.686 1.00 0.00 O ATOM 630 CB PHE A 45 10.752 1.201 3.769 1.00 0.00 C ATOM 631 CG PHE A 45 9.828 2.380 3.821 1.00 0.00 C ATOM 632 CD1 PHE A 45 9.006 2.584 4.934 1.00 0.00 C ATOM 633 CD2 PHE A 45 9.750 3.266 2.774 1.00 0.00 C ATOM 634 CE1 PHE A 45 8.143 3.653 4.981 1.00 0.00 C ATOM 635 CE2 PHE A 45 8.896 4.340 2.805 1.00 0.00 C ATOM 636 CZ PHE A 45 8.085 4.537 3.919 1.00 0.00 C ATOM 0 H PHE A 45 12.273 -0.723 4.253 1.00 0.00 H new ATOM 0 HA PHE A 45 12.598 2.193 4.247 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.030 1.025 2.730 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.207 0.319 4.107 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.050 1.895 5.765 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.375 3.114 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 45 7.512 3.802 5.845 1.00 0.00 H new ATOM 0 HE2 PHE A 45 8.854 5.026 1.972 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.411 5.380 3.954 1.00 0.00 H new ATOM 646 N ARG A 46 12.255 2.596 6.648 1.00 0.00 N ATOM 647 CA ARG A 46 12.041 2.909 8.059 1.00 0.00 C ATOM 648 C ARG A 46 10.840 3.824 8.244 1.00 0.00 C ATOM 649 O ARG A 46 9.956 3.550 9.043 1.00 0.00 O ATOM 650 CB ARG A 46 13.284 3.558 8.658 1.00 0.00 C ATOM 651 CG ARG A 46 14.553 2.729 8.503 1.00 0.00 C ATOM 652 CD ARG A 46 14.401 1.370 9.153 1.00 0.00 C ATOM 653 NE ARG A 46 14.165 1.470 10.596 1.00 0.00 N ATOM 654 CZ ARG A 46 13.700 0.474 11.351 1.00 0.00 C ATOM 655 NH1 ARG A 46 13.439 -0.714 10.834 1.00 0.00 N ATOM 656 NH2 ARG A 46 13.514 0.662 12.659 1.00 0.00 N ATOM 0 H ARG A 46 12.856 3.259 6.159 1.00 0.00 H new ATOM 0 HA ARG A 46 11.843 1.972 8.579 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.437 4.529 8.187 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.110 3.742 9.718 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.783 2.605 7.445 1.00 0.00 H new ATOM 0 HG3 ARG A 46 15.394 3.258 8.952 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.572 0.837 8.687 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.300 0.781 8.974 1.00 0.00 H new ATOM 0 HE ARG A 46 14.370 2.359 11.052 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.593 -0.882 9.840 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.084 -1.462 11.429 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.727 1.566 13.080 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.158 -0.099 13.238 1.00 0.00 H new ATOM 670 N GLN A 47 10.816 4.911 7.484 1.00 0.00 N ATOM 671 CA GLN A 47 9.746 5.896 7.593 1.00 0.00 C ATOM 672 C GLN A 47 9.807 6.850 6.403 1.00 0.00 C ATOM 673 O GLN A 47 10.807 6.902 5.687 1.00 0.00 O ATOM 674 CB GLN A 47 9.878 6.676 8.881 1.00 0.00 C ATOM 675 CG GLN A 47 11.205 7.396 9.056 1.00 0.00 C ATOM 676 CD GLN A 47 11.250 8.271 10.291 1.00 0.00 C ATOM 677 OE1 GLN A 47 10.130 8.891 10.624 1.00 0.00 O flip ATOM 678 NE2 GLN A 47 12.297 8.406 10.916 1.00 0.00 N flip ATOM 0 H GLN A 47 11.525 5.134 6.785 1.00 0.00 H new ATOM 0 HA GLN A 47 8.787 5.377 7.595 1.00 0.00 H new ATOM 0 HB2 GLN A 47 9.073 7.410 8.929 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.738 5.993 9.719 1.00 0.00 H new ATOM 0 HG2 GLN A 47 12.006 6.659 9.111 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.397 8.010 8.176 1.00 0.00 H new ATOM 0 HE21 GLN A 47 13.136 7.906 10.620 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.329 9.018 11.731 1.00 0.00 H new ATOM 687 N SER A 48 8.752 7.616 6.195 1.00 0.00 N ATOM 688 CA SER A 48 8.728 8.579 5.115 1.00 0.00 C ATOM 689 C SER A 48 8.062 9.864 5.540 1.00 0.00 C ATOM 690 O SER A 48 7.437 9.936 6.589 1.00 0.00 O ATOM 691 CB SER A 48 7.994 7.997 3.917 1.00 0.00 C ATOM 692 OG SER A 48 6.721 7.483 4.305 1.00 0.00 O ATOM 0 H SER A 48 7.903 7.589 6.760 1.00 0.00 H new ATOM 0 HA SER A 48 9.759 8.802 4.842 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.864 8.766 3.155 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.591 7.203 3.469 1.00 0.00 H new ATOM 0 HG SER A 48 6.200 7.261 3.505 1.00 0.00 H new ATOM 749 N PRO A 53 8.494 14.177 -1.462 1.00 0.00 N ATOM 750 CA PRO A 53 9.439 13.167 -1.996 1.00 0.00 C ATOM 751 C PRO A 53 10.395 12.520 -0.970 1.00 0.00 C ATOM 752 O PRO A 53 10.632 11.305 -1.060 1.00 0.00 O ATOM 753 CB PRO A 53 10.236 13.919 -3.068 1.00 0.00 C ATOM 754 CG PRO A 53 9.869 15.355 -2.923 1.00 0.00 C ATOM 755 CD PRO A 53 8.531 15.408 -2.248 1.00 0.00 C ATOM 0 HA PRO A 53 8.870 12.313 -2.365 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.308 13.775 -2.930 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.991 13.553 -4.065 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.618 15.885 -2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.827 15.841 -3.898 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.436 16.291 -1.616 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.718 15.446 -2.973 1.00 0.00 H new ATOM 763 N PRO A 54 10.992 13.268 0.007 1.00 0.00 N ATOM 764 CA PRO A 54 11.954 12.685 0.971 1.00 0.00 C ATOM 765 C PRO A 54 11.416 11.474 1.740 1.00 0.00 C ATOM 766 O PRO A 54 10.381 11.524 2.390 1.00 0.00 O ATOM 767 CB PRO A 54 12.257 13.834 1.943 1.00 0.00 C ATOM 768 CG PRO A 54 11.220 14.871 1.671 1.00 0.00 C ATOM 769 CD PRO A 54 10.827 14.694 0.233 1.00 0.00 C ATOM 0 HA PRO A 54 12.828 12.302 0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.211 13.495 2.978 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.260 14.230 1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.360 14.745 2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.613 15.872 1.848 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.799 15.012 0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.461 15.281 -0.431 1.00 0.00 H new ATOM 777 N VAL A 55 12.167 10.369 1.649 1.00 0.00 N ATOM 778 CA VAL A 55 11.832 9.140 2.360 1.00 0.00 C ATOM 779 C VAL A 55 13.067 8.643 3.139 1.00 0.00 C ATOM 780 O VAL A 55 14.176 8.664 2.626 1.00 0.00 O ATOM 781 CB VAL A 55 11.335 8.059 1.380 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.319 7.823 0.249 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.058 6.769 2.122 1.00 0.00 C ATOM 0 H VAL A 55 13.015 10.307 1.085 1.00 0.00 H new ATOM 0 HA VAL A 55 11.026 9.346 3.064 1.00 0.00 H new ATOM 0 HB VAL A 55 10.409 8.419 0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 55 11.929 7.054 -0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.461 8.749 -0.309 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.274 7.497 0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.708 6.013 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 55 11.973 6.422 2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.294 6.942 2.880 1.00 0.00 H new ATOM 793 N GLN A 56 12.852 8.204 4.355 1.00 0.00 N ATOM 794 CA GLN A 56 13.947 7.773 5.228 1.00 0.00 C ATOM 795 C GLN A 56 14.166 6.270 5.073 1.00 0.00 C ATOM 796 O GLN A 56 13.366 5.462 5.558 1.00 0.00 O ATOM 797 CB GLN A 56 13.647 8.127 6.685 1.00 0.00 C ATOM 798 CG GLN A 56 14.713 7.717 7.690 1.00 0.00 C ATOM 799 CD GLN A 56 15.930 8.625 7.694 1.00 0.00 C ATOM 800 OE1 GLN A 56 16.316 9.145 6.528 1.00 0.00 O flip ATOM 801 NE2 GLN A 56 16.524 8.859 8.740 1.00 0.00 N flip ATOM 0 H GLN A 56 11.926 8.131 4.776 1.00 0.00 H new ATOM 0 HA GLN A 56 14.858 8.296 4.937 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.500 9.205 6.756 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.705 7.658 6.968 1.00 0.00 H new ATOM 0 HG2 GLN A 56 14.274 7.708 8.688 1.00 0.00 H new ATOM 0 HG3 GLN A 56 15.032 6.698 7.472 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.201 8.444 9.614 1.00 0.00 H new ATOM 0 HE22 GLN A 56 17.342 9.469 8.737 1.00 0.00 H new ATOM 810 N VAL A 57 15.250 5.909 4.415 1.00 0.00 N ATOM 811 CA VAL A 57 15.559 4.516 4.154 1.00 0.00 C ATOM 812 C VAL A 57 16.931 4.162 4.676 1.00 0.00 C ATOM 813 O VAL A 57 17.863 4.972 4.589 1.00 0.00 O ATOM 814 CB VAL A 57 15.490 4.216 2.619 1.00 0.00 C ATOM 815 CG1 VAL A 57 15.917 2.786 2.352 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.122 4.486 2.058 1.00 0.00 C ATOM 0 H VAL A 57 15.937 6.567 4.048 1.00 0.00 H new ATOM 0 HA VAL A 57 14.817 3.908 4.672 1.00 0.00 H new ATOM 0 HB VAL A 57 16.179 4.890 2.111 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.866 2.585 1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.939 2.640 2.701 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.253 2.103 2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.116 4.265 0.991 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.391 3.855 2.563 1.00 0.00 H new ATOM 0 HG23 VAL A 57 13.865 5.534 2.213 1.00 0.00 H new ATOM 826 N PHE A 58 17.057 2.989 5.258 1.00 0.00 N ATOM 827 CA PHE A 58 18.331 2.504 5.732 1.00 0.00 C ATOM 828 C PHE A 58 18.948 1.574 4.687 1.00 0.00 C ATOM 829 O PHE A 58 18.374 0.540 4.351 1.00 0.00 O ATOM 830 CB PHE A 58 18.188 1.781 7.078 1.00 0.00 C ATOM 831 CG PHE A 58 19.467 1.196 7.610 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.443 2.003 8.166 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.687 -0.165 7.532 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.623 1.463 8.632 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.874 -0.722 8.003 1.00 0.00 C ATOM 836 CZ PHE A 58 21.837 0.094 8.548 1.00 0.00 C ATOM 0 H PHE A 58 16.280 2.347 5.415 1.00 0.00 H new ATOM 0 HA PHE A 58 18.989 3.359 5.887 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.791 2.482 7.812 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.455 0.982 6.971 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.279 3.068 8.236 1.00 0.00 H new ATOM 0 HD2 PHE A 58 18.931 -0.805 7.101 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.379 2.104 9.061 1.00 0.00 H new ATOM 0 HE2 PHE A 58 21.037 -1.788 7.940 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.761 -0.331 8.911 1.00 0.00 H new ATOM 846 N TRP A 59 20.112 1.940 4.168 1.00 0.00 N ATOM 847 CA TRP A 59 20.744 1.147 3.134 1.00 0.00 C ATOM 848 C TRP A 59 21.736 0.188 3.741 1.00 0.00 C ATOM 849 O TRP A 59 22.666 0.579 4.433 1.00 0.00 O ATOM 850 CB TRP A 59 21.419 2.043 2.099 1.00 0.00 C ATOM 851 CG TRP A 59 20.420 2.902 1.363 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.243 4.245 1.509 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.453 2.465 0.404 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.228 4.673 0.682 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.729 3.600 0.004 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.135 1.231 -0.151 1.00 0.00 C ATOM 857 CZ2 TRP A 59 17.699 3.538 -0.935 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.117 1.167 -1.073 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.410 2.311 -1.465 1.00 0.00 C ATOM 0 H TRP A 59 20.630 2.774 4.446 1.00 0.00 H new ATOM 0 HA TRP A 59 19.973 0.568 2.625 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.152 2.681 2.593 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.964 1.426 1.384 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.813 4.878 2.173 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.903 5.635 0.591 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.676 0.341 0.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.153 4.422 -1.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 17.856 0.212 -1.505 1.00 0.00 H new ATOM 0 HH2 TRP A 59 16.623 2.222 -2.199 1.00 0.00 H new ATOM 870 N GLU A 60 21.504 -1.086 3.452 1.00 0.00 N ATOM 871 CA GLU A 60 22.228 -2.167 4.072 1.00 0.00 C ATOM 872 C GLU A 60 23.682 -2.232 3.610 1.00 0.00 C ATOM 873 O GLU A 60 24.582 -2.305 4.433 1.00 0.00 O ATOM 874 CB GLU A 60 21.511 -3.468 3.767 1.00 0.00 C ATOM 875 CG GLU A 60 22.087 -4.682 4.479 1.00 0.00 C ATOM 876 CD GLU A 60 21.935 -4.620 5.989 1.00 0.00 C ATOM 877 OE1 GLU A 60 20.868 -4.985 6.501 1.00 0.00 O ATOM 878 OE2 GLU A 60 22.896 -4.177 6.667 1.00 0.00 O ATOM 0 H GLU A 60 20.803 -1.391 2.776 1.00 0.00 H new ATOM 0 HA GLU A 60 22.254 -1.994 5.148 1.00 0.00 H new ATOM 0 HB2 GLU A 60 20.461 -3.364 4.042 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.543 -3.643 2.692 1.00 0.00 H new ATOM 0 HG2 GLU A 60 21.594 -5.580 4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 60 23.144 -4.773 4.230 1.00 0.00 H new ATOM 885 N SER A 61 23.915 -2.198 2.300 1.00 0.00 N ATOM 886 CA SER A 61 25.262 -2.431 1.783 1.00 0.00 C ATOM 887 C SER A 61 26.207 -1.309 2.210 1.00 0.00 C ATOM 888 O SER A 61 27.381 -1.546 2.475 1.00 0.00 O ATOM 889 CB SER A 61 25.247 -2.594 0.274 1.00 0.00 C ATOM 890 OG SER A 61 24.996 -1.369 -0.395 1.00 0.00 O ATOM 0 H SER A 61 23.206 -2.016 1.590 1.00 0.00 H new ATOM 0 HA SER A 61 25.633 -3.363 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 61 26.205 -2.996 -0.056 1.00 0.00 H new ATOM 0 HB3 SER A 61 24.483 -3.321 -0.004 1.00 0.00 H new ATOM 0 HG SER A 61 24.310 -0.866 0.091 1.00 0.00 H new ATOM 896 N THR A 62 25.688 -0.096 2.285 1.00 0.00 N ATOM 897 CA THR A 62 26.475 1.043 2.745 1.00 0.00 C ATOM 898 C THR A 62 26.477 1.087 4.268 1.00 0.00 C ATOM 899 O THR A 62 27.520 1.173 4.904 1.00 0.00 O ATOM 900 CB THR A 62 25.918 2.358 2.185 1.00 0.00 C ATOM 901 OG1 THR A 62 24.476 2.329 2.233 1.00 0.00 O ATOM 902 CG2 THR A 62 26.365 2.592 0.752 1.00 0.00 C ATOM 0 H THR A 62 24.725 0.129 2.034 1.00 0.00 H new ATOM 0 HA THR A 62 27.496 0.924 2.383 1.00 0.00 H new ATOM 0 HB THR A 62 26.303 3.172 2.799 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.125 2.044 1.363 1.00 0.00 H new ATOM 0 HG21 THR A 62 25.950 3.533 0.391 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.453 2.636 0.713 1.00 0.00 H new ATOM 0 HG23 THR A 62 26.012 1.775 0.123 1.00 0.00 H new ATOM 910 N GLY A 63 25.281 1.008 4.835 1.00 0.00 N ATOM 911 CA GLY A 63 25.130 1.054 6.271 1.00 0.00 C ATOM 912 C GLY A 63 24.771 2.460 6.714 1.00 0.00 C ATOM 913 O GLY A 63 24.989 2.822 7.876 1.00 0.00 O ATOM 0 H GLY A 63 24.407 0.912 4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.354 0.356 6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.056 0.738 6.752 1.00 0.00 H new ATOM 917 N ARG A 64 24.234 3.244 5.803 1.00 0.00 N ATOM 918 CA ARG A 64 23.883 4.623 6.092 1.00 0.00 C ATOM 919 C ARG A 64 22.391 4.803 5.876 1.00 0.00 C ATOM 920 O ARG A 64 21.804 4.240 4.948 1.00 0.00 O ATOM 921 CB ARG A 64 24.656 5.554 5.147 1.00 0.00 C ATOM 922 CG ARG A 64 26.139 5.207 5.014 1.00 0.00 C ATOM 923 CD ARG A 64 26.932 5.671 6.219 1.00 0.00 C ATOM 924 NE ARG A 64 27.197 7.095 6.169 1.00 0.00 N ATOM 925 CZ ARG A 64 27.304 7.887 7.240 1.00 0.00 C ATOM 926 NH1 ARG A 64 27.100 7.402 8.463 1.00 0.00 N ATOM 927 NH2 ARG A 64 27.607 9.183 7.096 1.00 0.00 N ATOM 0 H ARG A 64 24.029 2.949 4.848 1.00 0.00 H new ATOM 0 HA ARG A 64 24.139 4.865 7.123 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.195 5.519 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 64 24.563 6.579 5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 64 26.252 4.129 4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.542 5.669 4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 64 26.382 5.435 7.130 1.00 0.00 H new ATOM 0 HD3 ARG A 64 27.875 5.127 6.266 1.00 0.00 H new ATOM 0 HE ARG A 64 27.310 7.523 5.250 1.00 0.00 H new ATOM 0 HH11 ARG A 64 26.860 6.419 8.588 1.00 0.00 H new ATOM 0 HH12 ARG A 64 27.184 8.014 9.275 1.00 0.00 H new ATOM 0 HH21 ARG A 64 27.758 9.571 6.165 1.00 0.00 H new ATOM 0 HH22 ARG A 64 27.687 9.782 7.917 1.00 0.00 H new ATOM 941 N THR A 65 21.752 5.580 6.742 1.00 0.00 N ATOM 942 CA THR A 65 20.375 5.978 6.518 1.00 0.00 C ATOM 943 C THR A 65 20.353 7.228 5.637 1.00 0.00 C ATOM 944 O THR A 65 21.138 8.155 5.852 1.00 0.00 O ATOM 945 CB THR A 65 19.646 6.243 7.842 1.00 0.00 C ATOM 946 OG1 THR A 65 20.083 5.303 8.828 1.00 0.00 O ATOM 947 CG2 THR A 65 18.151 6.120 7.660 1.00 0.00 C ATOM 0 H THR A 65 22.166 5.944 7.600 1.00 0.00 H new ATOM 0 HA THR A 65 19.852 5.164 6.016 1.00 0.00 H new ATOM 0 HB THR A 65 19.878 7.256 8.169 1.00 0.00 H new ATOM 0 HG1 THR A 65 19.617 5.475 9.673 1.00 0.00 H new ATOM 0 HG21 THR A 65 17.652 6.311 8.610 1.00 0.00 H new ATOM 0 HG22 THR A 65 17.814 6.846 6.920 1.00 0.00 H new ATOM 0 HG23 THR A 65 17.908 5.114 7.319 1.00 0.00 H new ATOM 955 N TYR A 66 19.456 7.250 4.677 1.00 0.00 N ATOM 956 CA TYR A 66 19.456 8.301 3.670 1.00 0.00 C ATOM 957 C TYR A 66 18.033 8.679 3.300 1.00 0.00 C ATOM 958 O TYR A 66 17.143 7.826 3.297 1.00 0.00 O ATOM 959 CB TYR A 66 20.235 7.812 2.436 1.00 0.00 C ATOM 960 CG TYR A 66 20.375 8.834 1.334 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.182 9.948 1.472 1.00 0.00 C ATOM 962 CD2 TYR A 66 19.698 8.668 0.135 1.00 0.00 C ATOM 963 CE1 TYR A 66 21.310 10.873 0.457 1.00 0.00 C ATOM 964 CE2 TYR A 66 19.823 9.574 -0.889 1.00 0.00 C ATOM 965 CZ TYR A 66 20.630 10.683 -0.726 1.00 0.00 C ATOM 966 OH TYR A 66 20.752 11.614 -1.725 1.00 0.00 O ATOM 0 H TYR A 66 18.716 6.556 4.568 1.00 0.00 H new ATOM 0 HA TYR A 66 19.942 9.192 4.068 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.230 7.499 2.752 1.00 0.00 H new ATOM 0 HB3 TYR A 66 19.736 6.930 2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 66 21.724 10.097 2.394 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.059 7.807 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 66 21.939 11.741 0.589 1.00 0.00 H new ATOM 0 HE2 TYR A 66 19.293 9.420 -1.817 1.00 0.00 H new ATOM 0 HH TYR A 66 20.294 11.292 -2.530 1.00 0.00 H new ATOM 976 N TRP A 67 17.809 9.956 2.989 1.00 0.00 N ATOM 977 CA TRP A 67 16.527 10.366 2.454 1.00 0.00 C ATOM 978 C TRP A 67 16.563 10.242 0.939 1.00 0.00 C ATOM 979 O TRP A 67 17.296 10.961 0.259 1.00 0.00 O ATOM 980 CB TRP A 67 16.179 11.811 2.850 1.00 0.00 C ATOM 981 CG TRP A 67 15.840 11.960 4.294 1.00 0.00 C ATOM 982 CD1 TRP A 67 14.702 11.554 4.924 1.00 0.00 C ATOM 983 CD2 TRP A 67 16.648 12.589 5.310 1.00 0.00 C ATOM 984 NE1 TRP A 67 14.759 11.854 6.257 1.00 0.00 N ATOM 985 CE2 TRP A 67 15.939 12.510 6.514 1.00 0.00 C ATOM 986 CE3 TRP A 67 17.903 13.216 5.304 1.00 0.00 C ATOM 987 CZ2 TRP A 67 16.440 13.022 7.705 1.00 0.00 C ATOM 988 CZ3 TRP A 67 18.397 13.721 6.492 1.00 0.00 C ATOM 989 CH2 TRP A 67 17.673 13.619 7.676 1.00 0.00 C ATOM 0 H TRP A 67 18.491 10.707 3.099 1.00 0.00 H new ATOM 0 HA TRP A 67 15.757 9.717 2.871 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.023 12.459 2.613 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.336 12.153 2.249 1.00 0.00 H new ATOM 0 HD1 TRP A 67 13.871 11.064 4.438 1.00 0.00 H new ATOM 0 HE1 TRP A 67 14.043 11.628 6.947 1.00 0.00 H new ATOM 0 HE3 TRP A 67 18.471 13.302 4.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 15.876 12.952 8.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 19.363 14.204 6.502 1.00 0.00 H new ATOM 0 HH2 TRP A 67 18.091 14.018 8.589 1.00 0.00 H new ATOM 1000 N VAL A 68 15.766 9.331 0.420 1.00 0.00 N ATOM 1001 CA VAL A 68 15.807 8.960 -0.978 1.00 0.00 C ATOM 1002 C VAL A 68 14.621 9.583 -1.710 1.00 0.00 C ATOM 1003 O VAL A 68 14.073 10.589 -1.257 1.00 0.00 O ATOM 1004 CB VAL A 68 15.772 7.418 -1.144 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.485 6.984 -2.426 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.399 6.729 0.069 1.00 0.00 C ATOM 0 H VAL A 68 15.066 8.824 0.961 1.00 0.00 H new ATOM 0 HA VAL A 68 16.739 9.331 -1.405 1.00 0.00 H new ATOM 0 HB VAL A 68 14.727 7.116 -1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.444 5.898 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.994 7.438 -3.287 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.526 7.306 -2.391 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.364 5.648 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.436 7.048 0.173 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.844 6.999 0.968 1.00 0.00 H new ATOM 1016 N HIS A 69 14.223 8.984 -2.820 1.00 0.00 N ATOM 1017 CA HIS A 69 13.208 9.575 -3.671 1.00 0.00 C ATOM 1018 C HIS A 69 12.283 8.453 -4.118 1.00 0.00 C ATOM 1019 O HIS A 69 12.769 7.402 -4.528 1.00 0.00 O ATOM 1020 CB HIS A 69 13.821 10.313 -4.865 1.00 0.00 C ATOM 1021 CG HIS A 69 14.305 11.693 -4.542 1.00 0.00 C ATOM 1022 ND1 HIS A 69 13.574 12.824 -4.794 1.00 0.00 N ATOM 1023 CD2 HIS A 69 15.462 12.113 -3.987 1.00 0.00 C ATOM 1024 CE1 HIS A 69 14.262 13.893 -4.418 1.00 0.00 C ATOM 1025 NE2 HIS A 69 15.411 13.484 -3.922 1.00 0.00 N ATOM 0 H HIS A 69 14.587 8.091 -3.151 1.00 0.00 H new ATOM 0 HA HIS A 69 12.649 10.329 -3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.655 9.728 -5.252 1.00 0.00 H new ATOM 0 HB3 HIS A 69 13.079 10.376 -5.661 1.00 0.00 H new ATOM 0 HD2 HIS A 69 16.277 11.487 -3.655 1.00 0.00 H new ATOM 0 HE1 HIS A 69 13.937 14.919 -4.504 1.00 0.00 H new ATOM 0 HE2 HIS A 69 16.144 14.087 -3.550 1.00 0.00 H new ATOM 1034 N TRP A 70 10.982 8.664 -4.051 1.00 0.00 N ATOM 1035 CA TRP A 70 10.013 7.627 -4.396 1.00 0.00 C ATOM 1036 C TRP A 70 10.266 7.005 -5.778 1.00 0.00 C ATOM 1037 O TRP A 70 10.271 5.777 -5.919 1.00 0.00 O ATOM 1038 CB TRP A 70 8.597 8.194 -4.334 1.00 0.00 C ATOM 1039 CG TRP A 70 8.220 8.703 -2.978 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.038 9.997 -2.588 1.00 0.00 C ATOM 1041 CD2 TRP A 70 7.959 7.904 -1.819 1.00 0.00 C ATOM 1042 NE1 TRP A 70 7.704 10.044 -1.255 1.00 0.00 N ATOM 1043 CE2 TRP A 70 7.640 8.774 -0.764 1.00 0.00 C ATOM 1044 CE3 TRP A 70 7.967 6.520 -1.568 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.331 8.319 0.515 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.659 6.072 -0.299 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.343 6.967 0.727 1.00 0.00 C ATOM 0 H TRP A 70 10.565 9.548 -3.760 1.00 0.00 H new ATOM 0 HA TRP A 70 10.130 6.830 -3.662 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.506 9.005 -5.057 1.00 0.00 H new ATOM 0 HB3 TRP A 70 7.890 7.420 -4.633 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.141 10.858 -3.231 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.531 10.894 -0.719 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.210 5.820 -2.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.091 9.008 1.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.662 5.011 -0.095 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.103 6.584 1.708 1.00 0.00 H new ATOM 1058 N HIS A 71 10.524 7.842 -6.768 1.00 0.00 N ATOM 1059 CA HIS A 71 10.636 7.377 -8.150 1.00 0.00 C ATOM 1060 C HIS A 71 11.877 6.519 -8.399 1.00 0.00 C ATOM 1061 O HIS A 71 11.996 5.909 -9.445 1.00 0.00 O ATOM 1062 CB HIS A 71 10.615 8.551 -9.143 1.00 0.00 C ATOM 1063 CG HIS A 71 11.886 9.323 -9.226 1.00 0.00 C ATOM 1064 ND1 HIS A 71 12.741 9.257 -10.303 1.00 0.00 N ATOM 1065 CD2 HIS A 71 12.443 10.188 -8.350 1.00 0.00 C ATOM 1066 CE1 HIS A 71 13.777 10.049 -10.094 1.00 0.00 C ATOM 1067 NE2 HIS A 71 13.626 10.637 -8.910 1.00 0.00 N ATOM 0 H HIS A 71 10.660 8.846 -6.647 1.00 0.00 H new ATOM 0 HA HIS A 71 9.762 6.747 -8.315 1.00 0.00 H new ATOM 0 HB2 HIS A 71 10.375 8.166 -10.134 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.811 9.231 -8.862 1.00 0.00 H new ATOM 0 HD2 HIS A 71 12.040 10.476 -7.390 1.00 0.00 H new ATOM 0 HE1 HIS A 71 14.607 10.195 -10.770 1.00 0.00 H new ATOM 0 HE2 HIS A 71 14.272 11.304 -8.488 1.00 0.00 H new ATOM 1076 N MET A 72 12.815 6.476 -7.453 1.00 0.00 N ATOM 1077 CA MET A 72 14.034 5.698 -7.647 1.00 0.00 C ATOM 1078 C MET A 72 14.089 4.496 -6.704 1.00 0.00 C ATOM 1079 O MET A 72 15.112 3.841 -6.582 1.00 0.00 O ATOM 1080 CB MET A 72 15.274 6.570 -7.466 1.00 0.00 C ATOM 1081 CG MET A 72 15.371 7.211 -6.101 1.00 0.00 C ATOM 1082 SD MET A 72 16.834 8.242 -5.918 1.00 0.00 S ATOM 1083 CE MET A 72 16.626 9.403 -7.269 1.00 0.00 C ATOM 0 H MET A 72 12.755 6.963 -6.559 1.00 0.00 H new ATOM 0 HA MET A 72 14.019 5.323 -8.670 1.00 0.00 H new ATOM 0 HB2 MET A 72 16.163 5.962 -7.636 1.00 0.00 H new ATOM 0 HB3 MET A 72 15.272 7.352 -8.226 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.481 7.816 -5.924 1.00 0.00 H new ATOM 0 HG3 MET A 72 15.383 6.432 -5.339 1.00 0.00 H new ATOM 0 HE1 MET A 72 17.243 10.283 -7.090 1.00 0.00 H new ATOM 0 HE2 MET A 72 16.929 8.931 -8.204 1.00 0.00 H new ATOM 0 HE3 MET A 72 15.580 9.701 -7.335 1.00 0.00 H new ATOM 1093 N LEU A 73 12.953 4.204 -6.088 1.00 0.00 N ATOM 1094 CA LEU A 73 12.874 3.081 -5.154 1.00 0.00 C ATOM 1095 C LEU A 73 12.259 1.851 -5.812 1.00 0.00 C ATOM 1096 O LEU A 73 11.176 1.910 -6.396 1.00 0.00 O ATOM 1097 CB LEU A 73 12.046 3.466 -3.912 1.00 0.00 C ATOM 1098 CG LEU A 73 12.683 4.511 -3.007 1.00 0.00 C ATOM 1099 CD1 LEU A 73 11.776 4.806 -1.834 1.00 0.00 C ATOM 1100 CD2 LEU A 73 14.057 4.045 -2.533 1.00 0.00 C ATOM 0 H LEU A 73 12.081 4.719 -6.213 1.00 0.00 H new ATOM 0 HA LEU A 73 13.892 2.839 -4.850 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.076 3.838 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.860 2.566 -3.326 1.00 0.00 H new ATOM 0 HG LEU A 73 12.820 5.431 -3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 73 12.242 5.555 -1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.821 5.184 -2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 73 11.611 3.892 -1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.496 4.805 -1.887 1.00 0.00 H new ATOM 0 HD22 LEU A 73 13.953 3.113 -1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 73 14.704 3.883 -3.395 1.00 0.00 H new ATOM 1112 N GLU A 74 12.961 0.725 -5.692 1.00 0.00 N ATOM 1113 CA GLU A 74 12.445 -0.560 -6.147 1.00 0.00 C ATOM 1114 C GLU A 74 11.906 -1.331 -4.942 1.00 0.00 C ATOM 1115 O GLU A 74 12.603 -1.506 -3.953 1.00 0.00 O ATOM 1116 CB GLU A 74 13.559 -1.330 -6.826 1.00 0.00 C ATOM 1117 CG GLU A 74 13.168 -2.725 -7.291 1.00 0.00 C ATOM 1118 CD GLU A 74 11.927 -2.733 -8.162 1.00 0.00 C ATOM 1119 OE1 GLU A 74 12.055 -2.604 -9.400 1.00 0.00 O ATOM 1120 OE2 GLU A 74 10.816 -2.903 -7.612 1.00 0.00 O ATOM 0 H GLU A 74 13.893 0.680 -5.281 1.00 0.00 H new ATOM 0 HA GLU A 74 11.636 -0.416 -6.863 1.00 0.00 H new ATOM 0 HB2 GLU A 74 13.907 -0.758 -7.686 1.00 0.00 H new ATOM 0 HB3 GLU A 74 14.399 -1.413 -6.137 1.00 0.00 H new ATOM 0 HG2 GLU A 74 13.998 -3.163 -7.846 1.00 0.00 H new ATOM 0 HG3 GLU A 74 12.998 -3.358 -6.420 1.00 0.00 H new ATOM 1127 N ILE A 75 10.660 -1.761 -5.014 1.00 0.00 N ATOM 1128 CA ILE A 75 10.024 -2.403 -3.853 1.00 0.00 C ATOM 1129 C ILE A 75 10.378 -3.884 -3.756 1.00 0.00 C ATOM 1130 O ILE A 75 10.239 -4.634 -4.712 1.00 0.00 O ATOM 1131 CB ILE A 75 8.498 -2.210 -3.879 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.846 -2.800 -2.607 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.874 -2.826 -5.130 1.00 0.00 C ATOM 1134 CD1 ILE A 75 6.326 -2.659 -2.567 1.00 0.00 C ATOM 0 H ILE A 75 10.069 -1.685 -5.842 1.00 0.00 H new ATOM 0 HA ILE A 75 10.417 -1.913 -2.962 1.00 0.00 H new ATOM 0 HB ILE A 75 8.307 -1.137 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 75 8.105 -3.856 -2.535 1.00 0.00 H new ATOM 0 HG13 ILE A 75 8.270 -2.307 -1.732 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.795 -2.670 -5.113 1.00 0.00 H new ATOM 0 HG22 ILE A 75 8.295 -2.353 -6.017 1.00 0.00 H new ATOM 0 HG23 ILE A 75 8.086 -3.895 -5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.944 -3.097 -1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 75 6.057 -1.603 -2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.890 -3.176 -3.422 1.00 0.00 H new ATOM 1146 N LEU A 76 10.856 -4.282 -2.583 1.00 0.00 N ATOM 1147 CA LEU A 76 11.170 -5.679 -2.296 1.00 0.00 C ATOM 1148 C LEU A 76 10.453 -6.074 -1.020 1.00 0.00 C ATOM 1149 O LEU A 76 10.930 -6.929 -0.262 1.00 0.00 O ATOM 1150 CB LEU A 76 12.668 -5.871 -2.102 1.00 0.00 C ATOM 1151 CG LEU A 76 13.550 -5.468 -3.277 1.00 0.00 C ATOM 1152 CD1 LEU A 76 15.011 -5.620 -2.912 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.211 -6.288 -4.529 1.00 0.00 C ATOM 0 H LEU A 76 11.037 -3.648 -1.805 1.00 0.00 H new ATOM 0 HA LEU A 76 10.849 -6.297 -3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 76 12.977 -5.298 -1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.854 -6.921 -1.877 1.00 0.00 H new ATOM 0 HG LEU A 76 13.357 -4.420 -3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 76 15.630 -5.329 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 76 15.241 -4.982 -2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 76 15.215 -6.659 -2.654 1.00 0.00 H new ATOM 0 HD21 LEU A 76 13.856 -5.979 -5.352 1.00 0.00 H new ATOM 0 HD22 LEU A 76 13.367 -7.347 -4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 76 12.169 -6.121 -4.802 1.00 0.00 H new