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 30 MET CE :methyl -157:sc= 0 (180deg=-0.542) USER MOD Set 1.2: A 72 MET CE :methyl -113:sc= -1.14 (180deg=-0.448) USER MOD Single : A 14 TYR OH : rot -135:sc= 1.02 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 78:sc= 0.0194 USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 26 MET CE :methyl -133:sc= -0.643 (180deg=-1.34) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 46:sc= 1.25 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.0645 F(o=-1.1!,f=-0.065) USER MOD Single : A 48 SER OG : rot 101:sc= -5.1! USER MOD Single : A 56 GLN : amide:sc= 0.755 K(o=0.76,f=-0.14) USER MOD Single : A 61 SER OG : rot 98:sc= 1.86 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0629 USER MOD Single : A 66 TYR OH : rot 42:sc= 1.31 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.0849 F(o=-0.82,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 4.749 6.335 -9.681 1.00 0.00 N ATOM 145 CA TYR A 14 5.455 5.270 -8.995 1.00 0.00 C ATOM 146 C TYR A 14 5.549 5.600 -7.515 1.00 0.00 C ATOM 147 O TYR A 14 5.421 4.738 -6.658 1.00 0.00 O ATOM 148 CB TYR A 14 6.855 5.124 -9.594 1.00 0.00 C ATOM 149 CG TYR A 14 7.412 3.709 -9.531 1.00 0.00 C ATOM 150 CD1 TYR A 14 7.042 2.750 -10.486 1.00 0.00 C ATOM 151 CD2 TYR A 14 8.345 3.333 -8.552 1.00 0.00 C ATOM 152 CE1 TYR A 14 7.565 1.489 -10.462 1.00 0.00 C ATOM 153 CE2 TYR A 14 8.867 2.050 -8.544 1.00 0.00 C ATOM 154 CZ TYR A 14 8.471 1.140 -9.501 1.00 0.00 C ATOM 155 OH TYR A 14 8.999 -0.142 -9.491 1.00 0.00 O ATOM 0 HA TYR A 14 4.917 4.330 -9.115 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.829 5.447 -10.635 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.535 5.795 -9.069 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.330 3.014 -11.254 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.657 4.046 -7.803 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.262 0.766 -11.205 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.584 1.763 -7.789 1.00 0.00 H new ATOM 0 HH TYR A 14 8.999 -0.489 -8.574 1.00 0.00 H new ATOM 165 N ALA A 15 5.757 6.883 -7.226 1.00 0.00 N ATOM 166 CA ALA A 15 5.838 7.367 -5.843 1.00 0.00 C ATOM 167 C ALA A 15 4.531 7.158 -5.103 1.00 0.00 C ATOM 168 O ALA A 15 4.519 6.941 -3.888 1.00 0.00 O ATOM 169 CB ALA A 15 6.217 8.835 -5.812 1.00 0.00 C ATOM 0 H ALA A 15 5.873 7.611 -7.931 1.00 0.00 H new ATOM 0 HA ALA A 15 6.612 6.787 -5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.272 9.175 -4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.187 8.971 -6.290 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.465 9.416 -6.346 1.00 0.00 H new ATOM 175 N LEU A 16 3.418 7.189 -5.823 1.00 0.00 N ATOM 176 CA LEU A 16 2.104 7.037 -5.244 1.00 0.00 C ATOM 177 C LEU A 16 1.897 5.607 -4.787 1.00 0.00 C ATOM 178 O LEU A 16 1.418 5.345 -3.693 1.00 0.00 O ATOM 179 CB LEU A 16 1.039 7.409 -6.276 1.00 0.00 C ATOM 180 CG LEU A 16 -0.399 7.059 -5.908 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.854 7.871 -4.702 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.332 7.298 -7.105 1.00 0.00 C ATOM 0 H LEU A 16 3.409 7.322 -6.834 1.00 0.00 H new ATOM 0 HA LEU A 16 2.018 7.699 -4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.096 8.482 -6.457 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.283 6.914 -7.216 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.442 6.002 -5.645 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.882 7.608 -4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.208 7.653 -3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.798 8.934 -4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.354 7.043 -6.826 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.286 8.347 -7.398 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.018 6.673 -7.941 1.00 0.00 H new ATOM 194 N TYR A 17 2.295 4.687 -5.658 1.00 0.00 N ATOM 195 CA TYR A 17 2.213 3.271 -5.363 1.00 0.00 C ATOM 196 C TYR A 17 3.133 2.910 -4.202 1.00 0.00 C ATOM 197 O TYR A 17 2.676 2.339 -3.213 1.00 0.00 O ATOM 198 CB TYR A 17 2.602 2.458 -6.603 1.00 0.00 C ATOM 199 CG TYR A 17 2.589 0.962 -6.400 1.00 0.00 C ATOM 200 CD1 TYR A 17 1.396 0.259 -6.239 1.00 0.00 C ATOM 201 CD2 TYR A 17 3.781 0.239 -6.394 1.00 0.00 C ATOM 202 CE1 TYR A 17 1.384 -1.109 -6.061 1.00 0.00 C ATOM 203 CE2 TYR A 17 3.771 -1.138 -6.215 1.00 0.00 C ATOM 204 CZ TYR A 17 2.584 -1.813 -6.043 1.00 0.00 C ATOM 205 OH TYR A 17 2.564 -3.180 -5.875 1.00 0.00 O ATOM 0 H TYR A 17 2.679 4.903 -6.578 1.00 0.00 H new ATOM 0 HA TYR A 17 1.187 3.035 -5.081 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.919 2.708 -7.415 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.600 2.760 -6.922 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.460 0.798 -6.254 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.720 0.754 -6.530 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.447 -1.631 -5.936 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.703 -1.684 -6.211 1.00 0.00 H new ATOM 0 HH TYR A 17 3.481 -3.524 -5.886 1.00 0.00 H new ATOM 215 N VAL A 18 4.391 3.269 -4.313 1.00 0.00 N ATOM 216 CA VAL A 18 5.369 2.883 -3.306 1.00 0.00 C ATOM 217 C VAL A 18 5.050 3.480 -1.933 1.00 0.00 C ATOM 218 O VAL A 18 5.099 2.766 -0.939 1.00 0.00 O ATOM 219 CB VAL A 18 6.818 3.237 -3.710 1.00 0.00 C ATOM 220 CG1 VAL A 18 7.212 2.514 -4.986 1.00 0.00 C ATOM 221 CG2 VAL A 18 7.020 4.738 -3.866 1.00 0.00 C ATOM 0 H VAL A 18 4.766 3.824 -5.083 1.00 0.00 H new ATOM 0 HA VAL A 18 5.298 1.797 -3.237 1.00 0.00 H new ATOM 0 HB VAL A 18 7.467 2.903 -2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.236 2.778 -5.252 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.143 1.437 -4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.540 2.807 -5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.053 4.938 -4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.351 5.117 -4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.801 5.235 -2.921 1.00 0.00 H new ATOM 231 N ARG A 19 4.700 4.753 -1.865 1.00 0.00 N ATOM 232 CA ARG A 19 4.413 5.400 -0.596 1.00 0.00 C ATOM 233 C ARG A 19 3.266 4.713 0.147 1.00 0.00 C ATOM 234 O ARG A 19 3.173 4.776 1.367 1.00 0.00 O ATOM 235 CB ARG A 19 4.079 6.879 -0.780 1.00 0.00 C ATOM 236 CG ARG A 19 2.711 7.154 -1.392 1.00 0.00 C ATOM 237 CD ARG A 19 2.322 8.614 -1.259 1.00 0.00 C ATOM 238 NE ARG A 19 0.960 8.875 -1.722 1.00 0.00 N ATOM 239 CZ ARG A 19 -0.144 8.567 -1.039 1.00 0.00 C ATOM 240 NH1 ARG A 19 -0.069 7.944 0.128 1.00 0.00 N ATOM 241 NH2 ARG A 19 -1.337 8.892 -1.509 1.00 0.00 N ATOM 0 H ARG A 19 4.607 5.362 -2.678 1.00 0.00 H new ATOM 0 HA ARG A 19 5.320 5.313 0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.133 7.373 0.190 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.842 7.333 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.720 6.874 -2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.962 6.531 -0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.412 8.917 -0.216 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.020 9.226 -1.830 1.00 0.00 H new ATOM 0 HE ARG A 19 0.846 9.324 -2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.841 7.694 0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.921 7.715 0.639 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.418 9.382 -2.400 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.176 8.653 -0.980 1.00 0.00 H new ATOM 255 N ASP A 20 2.387 4.051 -0.589 1.00 0.00 N ATOM 256 CA ASP A 20 1.228 3.398 0.020 1.00 0.00 C ATOM 257 C ASP A 20 1.551 1.983 0.472 1.00 0.00 C ATOM 258 O ASP A 20 1.176 1.575 1.571 1.00 0.00 O ATOM 259 CB ASP A 20 0.059 3.375 -0.962 1.00 0.00 C ATOM 260 CG ASP A 20 -1.155 2.652 -0.396 1.00 0.00 C ATOM 261 OD1 ASP A 20 -1.914 3.279 0.373 1.00 0.00 O ATOM 262 OD2 ASP A 20 -1.346 1.460 -0.727 1.00 0.00 O ATOM 0 H ASP A 20 2.449 3.949 -1.602 1.00 0.00 H new ATOM 0 HA ASP A 20 0.951 3.976 0.902 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.217 4.398 -1.219 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.372 2.887 -1.885 1.00 0.00 H new ATOM 267 N THR A 21 2.249 1.245 -0.371 1.00 0.00 N ATOM 268 CA THR A 21 2.506 -0.166 -0.119 1.00 0.00 C ATOM 269 C THR A 21 3.690 -0.370 0.804 1.00 0.00 C ATOM 270 O THR A 21 3.779 -1.365 1.516 1.00 0.00 O ATOM 271 CB THR A 21 2.727 -0.926 -1.445 1.00 0.00 C ATOM 272 OG1 THR A 21 1.639 -0.635 -2.345 1.00 0.00 O ATOM 273 CG2 THR A 21 2.796 -2.441 -1.222 1.00 0.00 C ATOM 0 H THR A 21 2.650 1.598 -1.240 1.00 0.00 H new ATOM 0 HA THR A 21 1.624 -0.569 0.379 1.00 0.00 H new ATOM 0 HB THR A 21 3.677 -0.598 -1.868 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.772 0.251 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.952 -2.943 -2.177 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.623 -2.673 -0.551 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.862 -2.787 -0.779 1.00 0.00 H new ATOM 281 N LEU A 22 4.591 0.616 0.832 1.00 0.00 N ATOM 282 CA LEU A 22 5.812 0.522 1.611 1.00 0.00 C ATOM 283 C LEU A 22 5.526 0.609 3.119 1.00 0.00 C ATOM 284 O LEU A 22 5.411 1.700 3.686 1.00 0.00 O ATOM 285 CB LEU A 22 6.794 1.612 1.180 1.00 0.00 C ATOM 286 CG LEU A 22 8.212 1.461 1.702 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.763 0.091 1.343 1.00 0.00 C ATOM 288 CD2 LEU A 22 9.103 2.561 1.152 1.00 0.00 C ATOM 0 H LEU A 22 4.489 1.491 0.318 1.00 0.00 H new ATOM 0 HA LEU A 22 6.262 -0.453 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.827 1.636 0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.406 2.576 1.508 1.00 0.00 H new ATOM 0 HG LEU A 22 8.194 1.551 2.788 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.780 -0.003 1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.136 -0.681 1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.769 -0.026 0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.115 2.436 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.120 2.506 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.715 3.532 1.460 1.00 0.00 H new ATOM 300 N GLN A 23 5.392 -0.551 3.741 1.00 0.00 N ATOM 301 CA GLN A 23 5.139 -0.642 5.175 1.00 0.00 C ATOM 302 C GLN A 23 6.429 -0.476 5.959 1.00 0.00 C ATOM 303 O GLN A 23 7.510 -0.769 5.471 1.00 0.00 O ATOM 304 CB GLN A 23 4.516 -2.017 5.499 1.00 0.00 C ATOM 305 CG GLN A 23 3.198 -2.263 4.786 1.00 0.00 C ATOM 306 CD GLN A 23 2.622 -3.641 5.058 1.00 0.00 C ATOM 307 OE1 GLN A 23 2.866 -4.153 6.247 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 1.952 -4.231 4.212 1.00 0.00 N flip ATOM 0 H GLN A 23 5.455 -1.454 3.271 1.00 0.00 H new ATOM 0 HA GLN A 23 4.452 0.155 5.460 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.221 -2.801 5.225 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.359 -2.092 6.575 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.477 -1.507 5.096 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.344 -2.142 3.713 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.785 -3.801 3.302 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.563 -5.151 4.420 1.00 0.00 H new ATOM 317 N PRO A 24 6.331 0.027 7.208 1.00 0.00 N ATOM 318 CA PRO A 24 7.493 0.164 8.094 1.00 0.00 C ATOM 319 C PRO A 24 8.196 -1.179 8.306 1.00 0.00 C ATOM 320 O PRO A 24 7.656 -2.086 8.942 1.00 0.00 O ATOM 321 CB PRO A 24 6.896 0.670 9.411 1.00 0.00 C ATOM 322 CG PRO A 24 5.576 1.257 9.042 1.00 0.00 C ATOM 323 CD PRO A 24 5.091 0.512 7.836 1.00 0.00 C ATOM 0 HA PRO A 24 8.248 0.833 7.682 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.779 -0.142 10.128 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.542 1.415 9.876 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.868 1.163 9.865 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.673 2.321 8.826 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.432 -0.312 8.111 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.528 1.160 7.164 1.00 0.00 H new ATOM 331 N GLY A 25 9.395 -1.301 7.760 1.00 0.00 N ATOM 332 CA GLY A 25 10.158 -2.532 7.880 1.00 0.00 C ATOM 333 C GLY A 25 10.326 -3.230 6.541 1.00 0.00 C ATOM 334 O GLY A 25 11.099 -4.183 6.410 1.00 0.00 O ATOM 0 H GLY A 25 9.860 -0.564 7.230 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.140 -2.311 8.299 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.657 -3.203 8.578 1.00 0.00 H new ATOM 338 N MET A 26 9.613 -2.737 5.551 1.00 0.00 N ATOM 339 CA MET A 26 9.656 -3.322 4.218 1.00 0.00 C ATOM 340 C MET A 26 10.930 -2.938 3.499 1.00 0.00 C ATOM 341 O MET A 26 11.364 -1.776 3.530 1.00 0.00 O ATOM 342 CB MET A 26 8.429 -2.885 3.402 1.00 0.00 C ATOM 343 CG MET A 26 8.343 -3.510 2.020 1.00 0.00 C ATOM 344 SD MET A 26 6.761 -3.194 1.225 1.00 0.00 S ATOM 345 CE MET A 26 5.648 -4.068 2.323 1.00 0.00 C ATOM 0 H MET A 26 8.994 -1.931 5.639 1.00 0.00 H new ATOM 0 HA MET A 26 9.639 -4.407 4.323 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.527 -3.139 3.959 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.444 -1.800 3.297 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.146 -3.118 1.396 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.498 -4.586 2.100 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.961 -4.677 1.735 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.224 -4.711 2.989 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.081 -3.349 2.914 1.00 0.00 H new ATOM 355 N ARG A 27 11.558 -3.926 2.864 1.00 0.00 N ATOM 356 CA ARG A 27 12.810 -3.724 2.133 1.00 0.00 C ATOM 357 C ARG A 27 12.566 -3.009 0.810 1.00 0.00 C ATOM 358 O ARG A 27 11.512 -3.161 0.184 1.00 0.00 O ATOM 359 CB ARG A 27 13.490 -5.053 1.884 1.00 0.00 C ATOM 360 CG ARG A 27 14.970 -5.056 2.195 1.00 0.00 C ATOM 361 CD ARG A 27 15.608 -6.361 1.767 1.00 0.00 C ATOM 362 NE ARG A 27 16.936 -6.559 2.354 1.00 0.00 N ATOM 363 CZ ARG A 27 17.618 -7.692 2.257 1.00 0.00 C ATOM 364 NH1 ARG A 27 17.105 -8.744 1.638 1.00 0.00 N ATOM 365 NH2 ARG A 27 18.815 -7.783 2.825 1.00 0.00 N ATOM 0 H ARG A 27 11.216 -4.887 2.841 1.00 0.00 H new ATOM 0 HA ARG A 27 13.459 -3.097 2.745 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.001 -5.818 2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 27 13.348 -5.332 0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.455 -4.224 1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.122 -4.905 3.264 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.961 -7.189 2.055 1.00 0.00 H new ATOM 0 HD3 ARG A 27 15.688 -6.382 0.680 1.00 0.00 H new ATOM 0 HE ARG A 27 17.358 -5.784 2.865 1.00 0.00 H new ATOM 0 HH11 ARG A 27 16.173 -8.690 1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.642 -9.609 1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 27 19.202 -6.986 3.330 1.00 0.00 H new ATOM 0 HH22 ARG A 27 19.348 -8.650 2.756 1.00 0.00 H new ATOM 379 N VAL A 28 13.563 -2.249 0.380 1.00 0.00 N ATOM 380 CA VAL A 28 13.491 -1.440 -0.831 1.00 0.00 C ATOM 381 C VAL A 28 14.752 -1.596 -1.671 1.00 0.00 C ATOM 382 O VAL A 28 15.795 -2.001 -1.167 1.00 0.00 O ATOM 383 CB VAL A 28 13.291 0.060 -0.511 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.029 0.277 0.306 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.506 0.625 0.192 1.00 0.00 C ATOM 0 H VAL A 28 14.456 -2.175 0.867 1.00 0.00 H new ATOM 0 HA VAL A 28 12.628 -1.800 -1.391 1.00 0.00 H new ATOM 0 HB VAL A 28 13.171 0.597 -1.452 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.911 1.340 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.166 -0.079 -0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.103 -0.274 1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.343 1.681 0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.670 0.085 1.125 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.381 0.516 -0.449 1.00 0.00 H new ATOM 395 N ARG A 29 14.621 -1.307 -2.963 1.00 0.00 N ATOM 396 CA ARG A 29 15.758 -1.365 -3.881 1.00 0.00 C ATOM 397 C ARG A 29 15.904 -0.046 -4.641 1.00 0.00 C ATOM 398 O ARG A 29 14.916 0.608 -4.969 1.00 0.00 O ATOM 399 CB ARG A 29 15.574 -2.530 -4.855 1.00 0.00 C ATOM 400 CG ARG A 29 16.792 -2.823 -5.717 1.00 0.00 C ATOM 401 CD ARG A 29 16.518 -3.976 -6.685 1.00 0.00 C ATOM 402 NE ARG A 29 15.665 -3.561 -7.819 1.00 0.00 N ATOM 403 CZ ARG A 29 14.340 -3.748 -7.885 1.00 0.00 C ATOM 404 NH1 ARG A 29 13.694 -4.339 -6.883 1.00 0.00 N ATOM 405 NH2 ARG A 29 13.666 -3.363 -8.950 1.00 0.00 N ATOM 0 H ARG A 29 13.741 -1.031 -3.399 1.00 0.00 H new ATOM 0 HA ARG A 29 16.670 -1.525 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 29 15.321 -3.426 -4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.726 -2.314 -5.505 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.067 -1.930 -6.279 1.00 0.00 H new ATOM 0 HG3 ARG A 29 17.640 -3.073 -5.080 1.00 0.00 H new ATOM 0 HD2 ARG A 29 17.464 -4.361 -7.066 1.00 0.00 H new ATOM 0 HD3 ARG A 29 16.034 -4.792 -6.148 1.00 0.00 H new ATOM 0 HE ARG A 29 16.118 -3.099 -8.608 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.208 -4.652 -6.059 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.685 -4.479 -6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.153 -2.920 -9.729 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.657 -3.508 -8.995 1.00 0.00 H new ATOM 419 N MET A 30 17.148 0.340 -4.883 1.00 0.00 N ATOM 420 CA MET A 30 17.440 1.562 -5.645 1.00 0.00 C ATOM 421 C MET A 30 17.471 1.256 -7.136 1.00 0.00 C ATOM 422 O MET A 30 17.993 0.215 -7.553 1.00 0.00 O ATOM 423 CB MET A 30 18.803 2.118 -5.212 1.00 0.00 C ATOM 424 CG MET A 30 19.062 3.536 -5.672 1.00 0.00 C ATOM 425 SD MET A 30 17.892 4.715 -4.951 1.00 0.00 S ATOM 426 CE MET A 30 18.576 6.266 -5.503 1.00 0.00 C ATOM 0 H MET A 30 17.974 -0.168 -4.567 1.00 0.00 H new ATOM 0 HA MET A 30 16.660 2.298 -5.449 1.00 0.00 H new ATOM 0 HB2 MET A 30 18.870 2.081 -4.125 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.589 1.471 -5.602 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.078 3.824 -5.402 1.00 0.00 H new ATOM 0 HG3 MET A 30 18.997 3.581 -6.759 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.245 7.066 -4.841 1.00 0.00 H new ATOM 0 HE2 MET A 30 19.664 6.210 -5.488 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.238 6.472 -6.518 1.00 0.00 H new ATOM 436 N LEU A 31 16.941 2.167 -7.965 1.00 0.00 N ATOM 437 CA LEU A 31 16.831 1.939 -9.395 1.00 0.00 C ATOM 438 C LEU A 31 18.013 2.533 -10.142 1.00 0.00 C ATOM 439 O LEU A 31 18.575 1.922 -11.032 1.00 0.00 O ATOM 440 CB LEU A 31 15.533 2.526 -9.962 1.00 0.00 C ATOM 441 CG LEU A 31 14.229 1.899 -9.463 1.00 0.00 C ATOM 442 CD1 LEU A 31 13.904 2.340 -8.050 1.00 0.00 C ATOM 443 CD2 LEU A 31 13.083 2.244 -10.405 1.00 0.00 C ATOM 0 H LEU A 31 16.583 3.071 -7.657 1.00 0.00 H new ATOM 0 HA LEU A 31 16.823 0.858 -9.538 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.510 3.591 -9.732 1.00 0.00 H new ATOM 0 HB3 LEU A 31 15.562 2.435 -11.048 1.00 0.00 H new ATOM 0 HG LEU A 31 14.363 0.817 -9.449 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.972 1.875 -7.729 1.00 0.00 H new ATOM 0 HD12 LEU A 31 14.709 2.038 -7.380 1.00 0.00 H new ATOM 0 HD13 LEU A 31 13.797 3.424 -8.023 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.162 1.792 -10.038 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.963 3.326 -10.451 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.303 1.861 -11.402 1.00 0.00 H new ATOM 455 N ASP A 32 18.373 3.749 -9.747 1.00 0.00 N ATOM 456 CA ASP A 32 19.442 4.470 -10.423 1.00 0.00 C ATOM 457 C ASP A 32 20.399 5.118 -9.426 1.00 0.00 C ATOM 458 O ASP A 32 20.029 5.364 -8.288 1.00 0.00 O ATOM 459 CB ASP A 32 18.863 5.538 -11.368 1.00 0.00 C ATOM 460 CG ASP A 32 17.991 6.577 -10.678 1.00 0.00 C ATOM 461 OD1 ASP A 32 16.831 6.264 -10.335 1.00 0.00 O ATOM 462 OD2 ASP A 32 18.456 7.727 -10.516 1.00 0.00 O ATOM 0 H ASP A 32 17.944 4.251 -8.970 1.00 0.00 H new ATOM 0 HA ASP A 32 20.005 3.744 -11.010 1.00 0.00 H new ATOM 0 HB2 ASP A 32 19.686 6.047 -11.870 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.275 5.043 -12.141 1.00 0.00 H new ATOM 467 N ASP A 33 21.632 5.363 -9.851 1.00 0.00 N ATOM 468 CA ASP A 33 22.675 5.883 -8.969 1.00 0.00 C ATOM 469 C ASP A 33 22.437 7.350 -8.680 1.00 0.00 C ATOM 470 O ASP A 33 22.139 8.128 -9.605 1.00 0.00 O ATOM 471 CB ASP A 33 24.054 5.729 -9.637 1.00 0.00 C ATOM 472 CG ASP A 33 24.257 4.360 -10.260 1.00 0.00 C ATOM 473 OD1 ASP A 33 24.447 3.380 -9.518 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.238 4.251 -11.514 1.00 0.00 O ATOM 0 H ASP A 33 21.939 5.209 -10.812 1.00 0.00 H new ATOM 0 HA ASP A 33 22.648 5.318 -8.037 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.167 6.493 -10.406 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.833 5.905 -8.895 1.00 0.00 H new ATOM 479 N TYR A 34 22.562 7.771 -7.429 1.00 0.00 N ATOM 480 CA TYR A 34 22.181 9.111 -7.041 1.00 0.00 C ATOM 481 C TYR A 34 22.910 9.595 -5.794 1.00 0.00 C ATOM 482 O TYR A 34 22.528 9.230 -4.668 1.00 0.00 O ATOM 483 CB TYR A 34 20.676 9.168 -6.833 1.00 0.00 C ATOM 484 CG TYR A 34 20.128 10.557 -6.633 1.00 0.00 C ATOM 485 CD1 TYR A 34 19.961 11.411 -7.727 1.00 0.00 C ATOM 486 CD2 TYR A 34 19.766 11.025 -5.379 1.00 0.00 C ATOM 487 CE1 TYR A 34 19.446 12.679 -7.559 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.249 12.300 -5.209 1.00 0.00 C ATOM 489 CZ TYR A 34 19.092 13.114 -6.302 1.00 0.00 C ATOM 490 OH TYR A 34 18.557 14.373 -6.149 1.00 0.00 O ATOM 0 H TYR A 34 22.926 7.198 -6.668 1.00 0.00 H new ATOM 0 HA TYR A 34 22.472 9.783 -7.849 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.185 8.717 -7.695 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.418 8.560 -5.966 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.238 11.074 -8.715 1.00 0.00 H new ATOM 0 HD2 TYR A 34 19.889 10.384 -4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.321 13.330 -8.412 1.00 0.00 H new ATOM 0 HE2 TYR A 34 18.972 12.649 -4.225 1.00 0.00 H new ATOM 0 HH TYR A 34 18.358 14.531 -5.202 1.00 0.00 H new ATOM 500 N GLU A 35 23.977 10.391 -5.987 1.00 0.00 N ATOM 501 CA GLU A 35 24.615 11.202 -4.925 1.00 0.00 C ATOM 502 C GLU A 35 25.352 10.384 -3.871 1.00 0.00 C ATOM 503 O GLU A 35 26.392 10.824 -3.347 1.00 0.00 O ATOM 504 CB GLU A 35 23.556 12.098 -4.261 1.00 0.00 C ATOM 505 CG GLU A 35 24.118 13.021 -3.192 1.00 0.00 C ATOM 506 CD GLU A 35 23.085 13.986 -2.653 1.00 0.00 C ATOM 507 OE1 GLU A 35 22.308 13.601 -1.754 1.00 0.00 O ATOM 508 OE2 GLU A 35 23.052 15.143 -3.114 1.00 0.00 O ATOM 0 H GLU A 35 24.429 10.493 -6.896 1.00 0.00 H new ATOM 0 HA GLU A 35 25.380 11.806 -5.413 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.069 12.700 -5.029 1.00 0.00 H new ATOM 0 HB3 GLU A 35 22.787 11.467 -3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 35 24.513 12.422 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 35 24.954 13.584 -3.607 1.00 0.00 H new ATOM 515 N GLU A 36 24.882 9.181 -3.607 1.00 0.00 N ATOM 516 CA GLU A 36 25.336 8.386 -2.476 1.00 0.00 C ATOM 517 C GLU A 36 24.936 6.936 -2.658 1.00 0.00 C ATOM 518 O GLU A 36 25.690 6.027 -2.330 1.00 0.00 O ATOM 519 CB GLU A 36 24.756 8.886 -1.147 1.00 0.00 C ATOM 520 CG GLU A 36 25.312 10.216 -0.655 1.00 0.00 C ATOM 521 CD GLU A 36 24.934 10.521 0.776 1.00 0.00 C ATOM 522 OE1 GLU A 36 23.861 11.094 1.009 1.00 0.00 O ATOM 523 OE2 GLU A 36 25.735 10.190 1.684 1.00 0.00 O ATOM 0 H GLU A 36 24.169 8.722 -4.174 1.00 0.00 H new ATOM 0 HA GLU A 36 26.421 8.482 -2.441 1.00 0.00 H new ATOM 0 HB2 GLU A 36 23.675 8.979 -1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 36 24.937 8.130 -0.383 1.00 0.00 H new ATOM 0 HG2 GLU A 36 26.398 10.204 -0.743 1.00 0.00 H new ATOM 0 HG3 GLU A 36 24.948 11.016 -1.300 1.00 0.00 H new ATOM 530 N ILE A 37 23.745 6.742 -3.196 1.00 0.00 N ATOM 531 CA ILE A 37 23.213 5.404 -3.372 1.00 0.00 C ATOM 532 C ILE A 37 23.384 4.993 -4.823 1.00 0.00 C ATOM 533 O ILE A 37 23.363 5.835 -5.720 1.00 0.00 O ATOM 534 CB ILE A 37 21.724 5.329 -2.964 1.00 0.00 C ATOM 535 CG1 ILE A 37 21.537 5.989 -1.587 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.240 3.882 -2.934 1.00 0.00 C ATOM 537 CD1 ILE A 37 22.373 5.362 -0.483 1.00 0.00 C ATOM 0 H ILE A 37 23.131 7.491 -3.517 1.00 0.00 H new ATOM 0 HA ILE A 37 23.762 4.720 -2.725 1.00 0.00 H new ATOM 0 HB ILE A 37 21.128 5.864 -3.703 1.00 0.00 H new ATOM 0 HG12 ILE A 37 21.790 7.046 -1.665 1.00 0.00 H new ATOM 0 HG13 ILE A 37 20.485 5.933 -1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.190 3.856 -2.644 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.355 3.439 -3.923 1.00 0.00 H new ATOM 0 HG23 ILE A 37 21.830 3.316 -2.213 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.185 5.883 0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.104 4.311 -0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 37 23.430 5.442 -0.737 1.00 0.00 H new ATOM 549 N SER A 38 23.543 3.704 -5.055 1.00 0.00 N ATOM 550 CA SER A 38 23.820 3.190 -6.381 1.00 0.00 C ATOM 551 C SER A 38 22.693 2.263 -6.836 1.00 0.00 C ATOM 552 O SER A 38 21.973 1.702 -6.022 1.00 0.00 O ATOM 553 CB SER A 38 25.159 2.469 -6.357 1.00 0.00 C ATOM 554 OG SER A 38 25.584 2.066 -7.646 1.00 0.00 O ATOM 0 H SER A 38 23.484 2.987 -4.332 1.00 0.00 H new ATOM 0 HA SER A 38 23.874 4.010 -7.097 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.912 3.124 -5.918 1.00 0.00 H new ATOM 0 HB3 SER A 38 25.084 1.593 -5.713 1.00 0.00 H new ATOM 0 HG SER A 38 25.458 2.804 -8.278 1.00 0.00 H new ATOM 560 N ALA A 39 22.556 2.131 -8.150 1.00 0.00 N ATOM 561 CA ALA A 39 21.592 1.215 -8.735 1.00 0.00 C ATOM 562 C ALA A 39 21.891 -0.206 -8.298 1.00 0.00 C ATOM 563 O ALA A 39 22.998 -0.712 -8.517 1.00 0.00 O ATOM 564 CB ALA A 39 21.611 1.338 -10.249 1.00 0.00 C ATOM 0 H ALA A 39 23.106 2.652 -8.833 1.00 0.00 H new ATOM 0 HA ALA A 39 20.593 1.473 -8.385 1.00 0.00 H new ATOM 0 HB1 ALA A 39 20.885 0.648 -10.679 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.355 2.358 -10.534 1.00 0.00 H new ATOM 0 HB3 ALA A 39 22.607 1.096 -10.621 1.00 0.00 H new ATOM 570 N GLY A 40 20.921 -0.876 -7.692 1.00 0.00 N ATOM 571 CA GLY A 40 21.149 -2.214 -7.184 1.00 0.00 C ATOM 572 C GLY A 40 21.291 -2.255 -5.681 1.00 0.00 C ATOM 573 O GLY A 40 21.222 -3.333 -5.080 1.00 0.00 O ATOM 0 H GLY A 40 19.978 -0.516 -7.543 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.321 -2.857 -7.483 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.051 -2.622 -7.641 1.00 0.00 H new ATOM 577 N ASP A 41 21.470 -1.102 -5.046 1.00 0.00 N ATOM 578 CA ASP A 41 21.521 -1.023 -3.603 1.00 0.00 C ATOM 579 C ASP A 41 20.177 -1.379 -3.008 1.00 0.00 C ATOM 580 O ASP A 41 19.134 -1.142 -3.624 1.00 0.00 O ATOM 581 CB ASP A 41 21.920 0.375 -3.133 1.00 0.00 C ATOM 582 CG ASP A 41 23.418 0.557 -3.001 1.00 0.00 C ATOM 583 OD1 ASP A 41 24.034 -0.145 -2.181 1.00 0.00 O ATOM 584 OD2 ASP A 41 23.981 1.443 -3.682 1.00 0.00 O ATOM 0 H ASP A 41 21.582 -0.205 -5.519 1.00 0.00 H new ATOM 0 HA ASP A 41 22.275 -1.734 -3.265 1.00 0.00 H new ATOM 0 HB2 ASP A 41 21.532 1.112 -3.836 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.450 0.575 -2.170 1.00 0.00 H new ATOM 589 N GLU A 42 20.206 -1.937 -1.806 1.00 0.00 N ATOM 590 CA GLU A 42 18.998 -2.377 -1.118 1.00 0.00 C ATOM 591 C GLU A 42 18.976 -1.821 0.293 1.00 0.00 C ATOM 592 O GLU A 42 20.035 -1.604 0.909 1.00 0.00 O ATOM 593 CB GLU A 42 18.928 -3.909 -1.099 1.00 0.00 C ATOM 594 CG GLU A 42 18.885 -4.537 -2.481 1.00 0.00 C ATOM 595 CD GLU A 42 18.887 -6.052 -2.441 1.00 0.00 C ATOM 596 OE1 GLU A 42 19.964 -6.642 -2.212 1.00 0.00 O ATOM 597 OE2 GLU A 42 17.806 -6.661 -2.615 1.00 0.00 O ATOM 0 H GLU A 42 21.065 -2.098 -1.280 1.00 0.00 H new ATOM 0 HA GLU A 42 18.125 -2.002 -1.653 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.793 -4.296 -0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.042 -4.216 -0.543 1.00 0.00 H new ATOM 0 HG2 GLU A 42 17.992 -4.194 -3.003 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.743 -4.193 -3.058 1.00 0.00 H new ATOM 604 N GLY A 43 17.787 -1.587 0.827 1.00 0.00 N ATOM 605 CA GLY A 43 17.673 -1.017 2.149 1.00 0.00 C ATOM 606 C GLY A 43 16.339 -1.311 2.771 1.00 0.00 C ATOM 607 O GLY A 43 15.544 -2.077 2.226 1.00 0.00 O ATOM 0 H GLY A 43 16.898 -1.783 0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.465 -1.413 2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.818 0.062 2.093 1.00 0.00 H new ATOM 611 N GLU A 44 16.072 -0.694 3.909 1.00 0.00 N ATOM 612 CA GLU A 44 14.828 -0.927 4.624 1.00 0.00 C ATOM 613 C GLU A 44 14.141 0.416 4.901 1.00 0.00 C ATOM 614 O GLU A 44 14.781 1.443 5.106 1.00 0.00 O ATOM 615 CB GLU A 44 15.130 -1.654 5.941 1.00 0.00 C ATOM 616 CG GLU A 44 13.860 -2.052 6.694 1.00 0.00 C ATOM 617 CD GLU A 44 14.146 -2.621 8.054 1.00 0.00 C ATOM 618 OE1 GLU A 44 14.348 -3.846 8.166 1.00 0.00 O ATOM 619 OE2 GLU A 44 14.183 -1.834 9.026 1.00 0.00 O ATOM 0 H GLU A 44 16.700 -0.027 4.358 1.00 0.00 H new ATOM 0 HA GLU A 44 14.163 -1.546 4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.720 -2.547 5.733 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.739 -1.011 6.576 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.216 -1.179 6.798 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.309 -2.786 6.106 1.00 0.00 H new ATOM 626 N PHE A 45 12.812 0.369 4.971 1.00 0.00 N ATOM 627 CA PHE A 45 12.010 1.554 5.214 1.00 0.00 C ATOM 628 C PHE A 45 11.715 1.654 6.693 1.00 0.00 C ATOM 629 O PHE A 45 11.095 0.752 7.286 1.00 0.00 O ATOM 630 CB PHE A 45 10.726 1.483 4.404 1.00 0.00 C ATOM 631 CG PHE A 45 9.695 2.516 4.789 1.00 0.00 C ATOM 632 CD1 PHE A 45 9.802 3.814 4.339 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.616 2.177 5.584 1.00 0.00 C ATOM 634 CE1 PHE A 45 8.854 4.759 4.686 1.00 0.00 C ATOM 635 CE2 PHE A 45 7.669 3.115 5.927 1.00 0.00 C ATOM 636 CZ PHE A 45 7.789 4.407 5.478 1.00 0.00 C ATOM 0 H PHE A 45 12.269 -0.488 4.861 1.00 0.00 H new ATOM 0 HA PHE A 45 12.555 2.445 4.903 1.00 0.00 H new ATOM 0 HB2 PHE A 45 10.968 1.604 3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.291 0.490 4.520 1.00 0.00 H new ATOM 0 HD1 PHE A 45 10.633 4.096 3.710 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.515 1.163 5.941 1.00 0.00 H new ATOM 0 HE1 PHE A 45 8.951 5.775 4.334 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.832 2.835 6.549 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.047 5.145 5.747 1.00 0.00 H new ATOM 646 N ARG A 46 12.169 2.726 7.319 1.00 0.00 N ATOM 647 CA ARG A 46 11.989 2.894 8.766 1.00 0.00 C ATOM 648 C ARG A 46 10.961 3.959 9.082 1.00 0.00 C ATOM 649 O ARG A 46 10.002 3.715 9.813 1.00 0.00 O ATOM 650 CB ARG A 46 13.311 3.224 9.443 1.00 0.00 C ATOM 651 CG ARG A 46 14.408 2.208 9.183 1.00 0.00 C ATOM 652 CD ARG A 46 15.649 2.489 10.049 1.00 0.00 C ATOM 653 NE ARG A 46 15.376 2.356 11.468 1.00 0.00 N ATOM 654 CZ ARG A 46 15.775 1.320 12.219 1.00 0.00 C ATOM 655 NH1 ARG A 46 16.431 0.304 11.652 1.00 0.00 N ATOM 656 NH2 ARG A 46 15.518 1.289 13.513 1.00 0.00 N ATOM 0 H ARG A 46 12.662 3.492 6.860 1.00 0.00 H new ATOM 0 HA ARG A 46 11.621 1.945 9.157 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.648 4.203 9.101 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.148 3.300 10.518 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.035 1.206 9.393 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.685 2.231 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 46 16.447 1.801 9.769 1.00 0.00 H new ATOM 0 HD3 ARG A 46 16.011 3.497 9.844 1.00 0.00 H new ATOM 0 HE ARG A 46 14.846 3.099 11.923 1.00 0.00 H new ATOM 0 HH11 ARG A 46 16.627 0.318 10.651 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.736 -0.486 12.220 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.011 2.058 13.951 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.826 0.496 14.075 1.00 0.00 H new ATOM 670 N GLN A 47 11.133 5.141 8.497 1.00 0.00 N ATOM 671 CA GLN A 47 10.275 6.273 8.792 1.00 0.00 C ATOM 672 C GLN A 47 10.355 7.293 7.679 1.00 0.00 C ATOM 673 O GLN A 47 11.395 7.445 7.059 1.00 0.00 O ATOM 674 CB GLN A 47 10.646 6.926 10.123 1.00 0.00 C ATOM 675 CG GLN A 47 12.148 7.156 10.298 1.00 0.00 C ATOM 676 CD GLN A 47 12.475 8.104 11.444 1.00 0.00 C ATOM 677 OE1 GLN A 47 11.674 9.157 11.590 1.00 0.00 O flip ATOM 678 NE2 GLN A 47 13.463 7.935 12.150 1.00 0.00 N flip ATOM 0 H GLN A 47 11.864 5.335 7.813 1.00 0.00 H new ATOM 0 HA GLN A 47 9.253 5.902 8.871 1.00 0.00 H new ATOM 0 HB2 GLN A 47 10.129 7.882 10.205 1.00 0.00 H new ATOM 0 HB3 GLN A 47 10.286 6.298 10.938 1.00 0.00 H new ATOM 0 HG2 GLN A 47 12.638 6.199 10.474 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.559 7.559 9.372 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.055 7.116 12.011 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.693 8.613 12.877 1.00 0.00 H new ATOM 687 N SER A 48 9.263 8.007 7.434 1.00 0.00 N ATOM 688 CA SER A 48 9.208 8.931 6.325 1.00 0.00 C ATOM 689 C SER A 48 8.030 9.885 6.445 1.00 0.00 C ATOM 690 O SER A 48 7.327 9.913 7.460 1.00 0.00 O ATOM 691 CB SER A 48 9.100 8.164 5.002 1.00 0.00 C ATOM 692 OG SER A 48 10.232 7.325 4.813 1.00 0.00 O ATOM 0 H SER A 48 8.410 7.959 7.991 1.00 0.00 H new ATOM 0 HA SER A 48 10.128 9.515 6.344 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.191 7.563 4.998 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.020 8.868 4.173 1.00 0.00 H new ATOM 0 HG SER A 48 9.998 6.403 5.048 1.00 0.00 H new ATOM 749 N PRO A 53 8.184 14.750 -0.212 1.00 0.00 N ATOM 750 CA PRO A 53 9.072 13.741 -0.835 1.00 0.00 C ATOM 751 C PRO A 53 10.091 13.033 0.095 1.00 0.00 C ATOM 752 O PRO A 53 10.354 11.856 -0.112 1.00 0.00 O ATOM 753 CB PRO A 53 9.815 14.512 -1.923 1.00 0.00 C ATOM 754 CG PRO A 53 9.552 15.963 -1.668 1.00 0.00 C ATOM 755 CD PRO A 53 8.256 16.034 -0.922 1.00 0.00 C ATOM 0 HA PRO A 53 8.454 12.913 -1.184 1.00 0.00 H new ATOM 0 HB2 PRO A 53 10.883 14.299 -1.889 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.464 14.222 -2.913 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.360 16.407 -1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.492 16.517 -2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.240 16.875 -0.229 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.412 16.163 -1.599 1.00 0.00 H new ATOM 763 N PRO A 54 10.740 13.713 1.089 1.00 0.00 N ATOM 764 CA PRO A 54 11.786 13.088 1.907 1.00 0.00 C ATOM 765 C PRO A 54 11.356 11.778 2.582 1.00 0.00 C ATOM 766 O PRO A 54 10.503 11.765 3.471 1.00 0.00 O ATOM 767 CB PRO A 54 12.106 14.151 2.972 1.00 0.00 C ATOM 768 CG PRO A 54 10.983 15.134 2.913 1.00 0.00 C ATOM 769 CD PRO A 54 10.544 15.129 1.481 1.00 0.00 C ATOM 0 HA PRO A 54 12.635 12.803 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.182 13.702 3.962 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.061 14.635 2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.169 14.844 3.577 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.310 16.127 3.223 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.505 15.439 1.374 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.143 15.805 0.871 1.00 0.00 H new ATOM 777 N VAL A 55 11.985 10.703 2.165 1.00 0.00 N ATOM 778 CA VAL A 55 11.758 9.394 2.744 1.00 0.00 C ATOM 779 C VAL A 55 13.062 8.887 3.339 1.00 0.00 C ATOM 780 O VAL A 55 14.088 8.894 2.661 1.00 0.00 O ATOM 781 CB VAL A 55 11.218 8.403 1.671 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.021 8.460 0.385 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.223 6.973 2.190 1.00 0.00 C ATOM 0 H VAL A 55 12.672 10.710 1.411 1.00 0.00 H new ATOM 0 HA VAL A 55 11.006 9.469 3.529 1.00 0.00 H new ATOM 0 HB VAL A 55 10.195 8.713 1.459 1.00 0.00 H new ATOM 0 HG11 VAL A 55 11.608 7.752 -0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 55 11.973 9.467 -0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.059 8.202 0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.841 6.305 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 55 12.241 6.683 2.449 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.590 6.905 3.075 1.00 0.00 H new ATOM 793 N GLN A 56 13.036 8.478 4.587 1.00 0.00 N ATOM 794 CA GLN A 56 14.259 8.033 5.238 1.00 0.00 C ATOM 795 C GLN A 56 14.420 6.525 5.103 1.00 0.00 C ATOM 796 O GLN A 56 13.638 5.754 5.667 1.00 0.00 O ATOM 797 CB GLN A 56 14.306 8.432 6.709 1.00 0.00 C ATOM 798 CG GLN A 56 15.606 8.000 7.380 1.00 0.00 C ATOM 799 CD GLN A 56 15.706 8.349 8.848 1.00 0.00 C ATOM 800 OE1 GLN A 56 15.305 7.583 9.708 1.00 0.00 O ATOM 801 NE2 GLN A 56 16.267 9.505 9.126 1.00 0.00 N ATOM 0 H GLN A 56 12.199 8.442 5.169 1.00 0.00 H new ATOM 0 HA GLN A 56 15.087 8.531 4.734 1.00 0.00 H new ATOM 0 HB2 GLN A 56 14.196 9.513 6.794 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.462 7.984 7.233 1.00 0.00 H new ATOM 0 HG2 GLN A 56 15.715 6.921 7.269 1.00 0.00 H new ATOM 0 HG3 GLN A 56 16.441 8.461 6.853 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.587 10.112 8.371 1.00 0.00 H new ATOM 0 HE22 GLN A 56 16.383 9.795 10.097 1.00 0.00 H new ATOM 810 N VAL A 57 15.414 6.123 4.364 1.00 0.00 N ATOM 811 CA VAL A 57 15.651 4.708 4.107 1.00 0.00 C ATOM 812 C VAL A 57 17.028 4.306 4.586 1.00 0.00 C ATOM 813 O VAL A 57 18.018 4.984 4.313 1.00 0.00 O ATOM 814 CB VAL A 57 15.530 4.379 2.600 1.00 0.00 C ATOM 815 CG1 VAL A 57 15.854 2.909 2.348 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.143 4.709 2.076 1.00 0.00 C ATOM 0 H VAL A 57 16.085 6.751 3.920 1.00 0.00 H new ATOM 0 HA VAL A 57 14.891 4.149 4.653 1.00 0.00 H new ATOM 0 HB VAL A 57 16.250 4.996 2.063 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.764 2.694 1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.872 2.699 2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.157 2.282 2.905 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.088 4.467 1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.400 4.126 2.620 1.00 0.00 H new ATOM 0 HG23 VAL A 57 13.944 5.771 2.217 1.00 0.00 H new ATOM 826 N PHE A 58 17.081 3.212 5.322 1.00 0.00 N ATOM 827 CA PHE A 58 18.357 2.668 5.772 1.00 0.00 C ATOM 828 C PHE A 58 18.874 1.720 4.720 1.00 0.00 C ATOM 829 O PHE A 58 18.286 0.681 4.464 1.00 0.00 O ATOM 830 CB PHE A 58 18.227 1.944 7.115 1.00 0.00 C ATOM 831 CG PHE A 58 19.503 1.272 7.564 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.616 2.006 7.959 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.602 -0.115 7.588 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.775 1.389 8.356 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.761 -0.745 7.983 1.00 0.00 C ATOM 836 CZ PHE A 58 21.848 0.006 8.367 1.00 0.00 C ATOM 0 H PHE A 58 16.263 2.682 5.622 1.00 0.00 H new ATOM 0 HA PHE A 58 19.055 3.492 5.918 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.916 2.660 7.876 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.438 1.195 7.040 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.567 3.085 7.953 1.00 0.00 H new ATOM 0 HD2 PHE A 58 18.752 -0.711 7.290 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.627 1.979 8.659 1.00 0.00 H new ATOM 0 HE2 PHE A 58 20.816 -1.824 7.991 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.759 -0.484 8.677 1.00 0.00 H new ATOM 846 N TRP A 59 19.979 2.100 4.097 1.00 0.00 N ATOM 847 CA TRP A 59 20.542 1.304 3.031 1.00 0.00 C ATOM 848 C TRP A 59 21.533 0.333 3.609 1.00 0.00 C ATOM 849 O TRP A 59 22.617 0.713 4.066 1.00 0.00 O ATOM 850 CB TRP A 59 21.182 2.185 1.952 1.00 0.00 C ATOM 851 CG TRP A 59 20.203 3.100 1.292 1.00 0.00 C ATOM 852 CD1 TRP A 59 19.933 4.387 1.628 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.346 2.783 0.185 1.00 0.00 C ATOM 854 NE1 TRP A 59 18.955 4.900 0.797 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.594 3.940 -0.098 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.156 1.650 -0.599 1.00 0.00 C ATOM 857 CZ2 TRP A 59 17.651 3.984 -1.130 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.228 1.685 -1.627 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.484 2.850 -1.875 1.00 0.00 C ATOM 0 H TRP A 59 20.497 2.951 4.314 1.00 0.00 H new ATOM 0 HA TRP A 59 19.742 0.746 2.544 1.00 0.00 H new ATOM 0 HB2 TRP A 59 21.980 2.777 2.400 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.643 1.548 1.197 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.413 4.931 2.428 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.568 5.842 0.846 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.726 0.753 -0.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.078 4.877 -1.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.076 0.810 -2.242 1.00 0.00 H new ATOM 0 HH2 TRP A 59 16.760 2.850 -2.676 1.00 0.00 H new ATOM 870 N GLU A 60 21.191 -0.949 3.565 1.00 0.00 N ATOM 871 CA GLU A 60 21.939 -1.970 4.259 1.00 0.00 C ATOM 872 C GLU A 60 23.122 -2.447 3.450 1.00 0.00 C ATOM 873 O GLU A 60 24.121 -2.918 3.996 1.00 0.00 O ATOM 874 CB GLU A 60 21.017 -3.113 4.658 1.00 0.00 C ATOM 875 CG GLU A 60 20.320 -3.767 3.495 1.00 0.00 C ATOM 876 CD GLU A 60 19.310 -4.787 3.945 1.00 0.00 C ATOM 877 OE1 GLU A 60 19.713 -5.838 4.492 1.00 0.00 O ATOM 878 OE2 GLU A 60 18.089 -4.570 3.746 1.00 0.00 O ATOM 0 H GLU A 60 20.387 -1.302 3.046 1.00 0.00 H new ATOM 0 HA GLU A 60 22.351 -1.536 5.170 1.00 0.00 H new ATOM 0 HB2 GLU A 60 21.597 -3.866 5.192 1.00 0.00 H new ATOM 0 HB3 GLU A 60 20.267 -2.736 5.354 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.823 -3.005 2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 60 21.059 -4.247 2.853 1.00 0.00 H new ATOM 885 N SER A 61 23.006 -2.304 2.140 1.00 0.00 N ATOM 886 CA SER A 61 24.079 -2.661 1.237 1.00 0.00 C ATOM 887 C SER A 61 25.255 -1.687 1.388 1.00 0.00 C ATOM 888 O SER A 61 26.414 -2.073 1.262 1.00 0.00 O ATOM 889 CB SER A 61 23.561 -2.677 -0.196 1.00 0.00 C ATOM 890 OG SER A 61 22.765 -1.536 -0.462 1.00 0.00 O ATOM 0 H SER A 61 22.172 -1.940 1.679 1.00 0.00 H new ATOM 0 HA SER A 61 24.440 -3.659 1.487 1.00 0.00 H new ATOM 0 HB2 SER A 61 24.401 -2.708 -0.890 1.00 0.00 H new ATOM 0 HB3 SER A 61 22.975 -3.581 -0.364 1.00 0.00 H new ATOM 0 HG SER A 61 23.305 -0.861 -0.923 1.00 0.00 H new ATOM 896 N THR A 62 24.935 -0.434 1.678 1.00 0.00 N ATOM 897 CA THR A 62 25.952 0.560 1.958 1.00 0.00 C ATOM 898 C THR A 62 26.264 0.586 3.459 1.00 0.00 C ATOM 899 O THR A 62 27.415 0.412 3.884 1.00 0.00 O ATOM 900 CB THR A 62 25.505 1.956 1.504 1.00 0.00 C ATOM 901 OG1 THR A 62 25.022 1.890 0.156 1.00 0.00 O ATOM 902 CG2 THR A 62 26.646 2.956 1.599 1.00 0.00 C ATOM 0 H THR A 62 23.978 -0.085 1.725 1.00 0.00 H new ATOM 0 HA THR A 62 26.849 0.286 1.402 1.00 0.00 H new ATOM 0 HB THR A 62 24.706 2.294 2.164 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.735 2.781 -0.133 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.299 3.936 1.271 1.00 0.00 H new ATOM 0 HG22 THR A 62 26.989 3.020 2.632 1.00 0.00 H new ATOM 0 HG23 THR A 62 27.469 2.631 0.963 1.00 0.00 H new ATOM 910 N GLY A 63 25.229 0.760 4.256 1.00 0.00 N ATOM 911 CA GLY A 63 25.364 0.764 5.699 1.00 0.00 C ATOM 912 C GLY A 63 25.122 2.137 6.299 1.00 0.00 C ATOM 913 O GLY A 63 25.593 2.437 7.399 1.00 0.00 O ATOM 0 H GLY A 63 24.275 0.902 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.659 0.053 6.129 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.364 0.424 5.969 1.00 0.00 H new ATOM 917 N ARG A 64 24.405 2.974 5.576 1.00 0.00 N ATOM 918 CA ARG A 64 24.088 4.309 6.067 1.00 0.00 C ATOM 919 C ARG A 64 22.627 4.642 5.760 1.00 0.00 C ATOM 920 O ARG A 64 22.074 4.138 4.775 1.00 0.00 O ATOM 921 CB ARG A 64 25.003 5.362 5.453 1.00 0.00 C ATOM 922 CG ARG A 64 24.903 5.459 3.932 1.00 0.00 C ATOM 923 CD ARG A 64 25.704 6.637 3.385 1.00 0.00 C ATOM 924 NE ARG A 64 25.164 7.928 3.843 1.00 0.00 N ATOM 925 CZ ARG A 64 25.887 8.868 4.461 1.00 0.00 C ATOM 926 NH1 ARG A 64 27.196 8.684 4.632 1.00 0.00 N ATOM 927 NH2 ARG A 64 25.320 9.991 4.859 1.00 0.00 N ATOM 0 H ARG A 64 24.031 2.760 4.652 1.00 0.00 H new ATOM 0 HA ARG A 64 24.245 4.318 7.146 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.764 6.334 5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 64 26.034 5.137 5.726 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.266 4.534 3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 64 23.857 5.565 3.643 1.00 0.00 H new ATOM 0 HD2 ARG A 64 26.744 6.546 3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 64 25.697 6.606 2.295 1.00 0.00 H new ATOM 0 HE ARG A 64 24.175 8.117 3.678 1.00 0.00 H new ATOM 0 HH11 ARG A 64 27.640 7.831 4.292 1.00 0.00 H new ATOM 0 HH12 ARG A 64 27.754 9.397 5.102 1.00 0.00 H new ATOM 0 HH21 ARG A 64 24.325 10.146 4.696 1.00 0.00 H new ATOM 0 HH22 ARG A 64 25.877 10.704 5.330 1.00 0.00 H new ATOM 941 N THR A 65 22.012 5.437 6.611 1.00 0.00 N ATOM 942 CA THR A 65 20.660 5.896 6.380 1.00 0.00 C ATOM 943 C THR A 65 20.678 7.146 5.483 1.00 0.00 C ATOM 944 O THR A 65 21.620 7.940 5.558 1.00 0.00 O ATOM 945 CB THR A 65 19.958 6.220 7.712 1.00 0.00 C ATOM 946 OG1 THR A 65 20.356 5.259 8.711 1.00 0.00 O ATOM 947 CG2 THR A 65 18.459 6.199 7.558 1.00 0.00 C ATOM 0 H THR A 65 22.432 5.780 7.475 1.00 0.00 H new ATOM 0 HA THR A 65 20.106 5.100 5.882 1.00 0.00 H new ATOM 0 HB THR A 65 20.254 7.223 8.021 1.00 0.00 H new ATOM 0 HG1 THR A 65 19.911 5.466 9.559 1.00 0.00 H new ATOM 0 HG21 THR A 65 17.992 6.431 8.515 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.159 6.941 6.818 1.00 0.00 H new ATOM 0 HG23 THR A 65 18.141 5.210 7.230 1.00 0.00 H new ATOM 955 N TYR A 66 19.676 7.286 4.636 1.00 0.00 N ATOM 956 CA TYR A 66 19.618 8.385 3.695 1.00 0.00 C ATOM 957 C TYR A 66 18.176 8.779 3.433 1.00 0.00 C ATOM 958 O TYR A 66 17.276 7.942 3.479 1.00 0.00 O ATOM 959 CB TYR A 66 20.329 7.976 2.375 1.00 0.00 C ATOM 960 CG TYR A 66 20.294 9.036 1.285 1.00 0.00 C ATOM 961 CD1 TYR A 66 20.801 10.308 1.501 1.00 0.00 C ATOM 962 CD2 TYR A 66 19.766 8.745 0.033 1.00 0.00 C ATOM 963 CE1 TYR A 66 20.780 11.266 0.495 1.00 0.00 C ATOM 964 CE2 TYR A 66 19.731 9.692 -0.974 1.00 0.00 C ATOM 965 CZ TYR A 66 20.243 10.953 -0.731 1.00 0.00 C ATOM 966 OH TYR A 66 20.210 11.895 -1.729 1.00 0.00 O ATOM 0 H TYR A 66 18.885 6.645 4.582 1.00 0.00 H new ATOM 0 HA TYR A 66 20.131 9.249 4.117 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.369 7.735 2.597 1.00 0.00 H new ATOM 0 HB3 TYR A 66 19.865 7.066 1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 66 21.218 10.558 2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.374 7.757 -0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 66 21.183 12.251 0.675 1.00 0.00 H new ATOM 0 HE2 TYR A 66 19.309 9.450 -1.938 1.00 0.00 H new ATOM 0 HH TYR A 66 21.059 12.385 -1.744 1.00 0.00 H new ATOM 976 N TRP A 67 17.954 10.059 3.171 1.00 0.00 N ATOM 977 CA TRP A 67 16.646 10.537 2.785 1.00 0.00 C ATOM 978 C TRP A 67 16.578 10.608 1.279 1.00 0.00 C ATOM 979 O TRP A 67 17.313 11.361 0.659 1.00 0.00 O ATOM 980 CB TRP A 67 16.358 11.923 3.387 1.00 0.00 C ATOM 981 CG TRP A 67 16.331 11.955 4.882 1.00 0.00 C ATOM 982 CD1 TRP A 67 15.221 11.897 5.666 1.00 0.00 C ATOM 983 CD2 TRP A 67 17.458 12.065 5.763 1.00 0.00 C ATOM 984 NE1 TRP A 67 15.582 11.980 6.992 1.00 0.00 N ATOM 985 CE2 TRP A 67 16.951 12.087 7.074 1.00 0.00 C ATOM 986 CE3 TRP A 67 18.838 12.159 5.560 1.00 0.00 C ATOM 987 CZ2 TRP A 67 17.791 12.184 8.189 1.00 0.00 C ATOM 988 CZ3 TRP A 67 19.663 12.261 6.659 1.00 0.00 C ATOM 989 CH2 TRP A 67 19.134 12.264 7.962 1.00 0.00 C ATOM 0 H TRP A 67 18.670 10.784 3.221 1.00 0.00 H new ATOM 0 HA TRP A 67 15.893 9.846 3.165 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.116 12.623 3.035 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.398 12.276 3.011 1.00 0.00 H new ATOM 0 HD1 TRP A 67 14.208 11.800 5.303 1.00 0.00 H new ATOM 0 HE1 TRP A 67 14.939 11.965 7.784 1.00 0.00 H new ATOM 0 HE3 TRP A 67 19.249 12.152 4.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 17.391 12.195 9.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 20.731 12.340 6.518 1.00 0.00 H new ATOM 0 HH2 TRP A 67 19.807 12.331 8.804 1.00 0.00 H new ATOM 1000 N VAL A 68 15.707 9.808 0.700 1.00 0.00 N ATOM 1001 CA VAL A 68 15.606 9.702 -0.744 1.00 0.00 C ATOM 1002 C VAL A 68 14.299 10.352 -1.194 1.00 0.00 C ATOM 1003 O VAL A 68 13.564 10.910 -0.370 1.00 0.00 O ATOM 1004 CB VAL A 68 15.641 8.218 -1.193 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.294 8.071 -2.551 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.334 7.356 -0.160 1.00 0.00 C ATOM 0 H VAL A 68 15.052 9.216 1.211 1.00 0.00 H new ATOM 0 HA VAL A 68 16.455 10.211 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 68 14.611 7.873 -1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.304 7.020 -2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.732 8.644 -3.289 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.317 8.444 -2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.345 6.320 -0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.358 7.704 -0.023 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.799 7.422 0.787 1.00 0.00 H new ATOM 1016 N HIS A 69 14.013 10.309 -2.492 1.00 0.00 N ATOM 1017 CA HIS A 69 12.714 10.726 -3.005 1.00 0.00 C ATOM 1018 C HIS A 69 11.838 9.503 -3.263 1.00 0.00 C ATOM 1019 O HIS A 69 12.314 8.495 -3.788 1.00 0.00 O ATOM 1020 CB HIS A 69 12.884 11.523 -4.280 1.00 0.00 C ATOM 1021 CG HIS A 69 13.581 12.847 -4.088 1.00 0.00 C ATOM 1022 ND1 HIS A 69 12.938 14.056 -4.124 1.00 0.00 N ATOM 1023 CD2 HIS A 69 14.889 13.120 -3.876 1.00 0.00 C ATOM 1024 CE1 HIS A 69 13.807 15.023 -3.927 1.00 0.00 C ATOM 1025 NE2 HIS A 69 14.998 14.496 -3.776 1.00 0.00 N ATOM 0 H HIS A 69 14.665 9.989 -3.208 1.00 0.00 H new ATOM 0 HA HIS A 69 12.229 11.358 -2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 69 13.450 10.927 -4.996 1.00 0.00 H new ATOM 0 HB3 HIS A 69 11.902 11.701 -4.719 1.00 0.00 H new ATOM 0 HD2 HIS A 69 15.693 12.403 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 69 13.577 16.078 -3.895 1.00 0.00 H new ATOM 0 HE2 HIS A 69 15.861 15.014 -3.612 1.00 0.00 H new ATOM 1034 N TRP A 70 10.563 9.581 -2.863 1.00 0.00 N ATOM 1035 CA TRP A 70 9.638 8.468 -3.009 1.00 0.00 C ATOM 1036 C TRP A 70 9.648 7.871 -4.411 1.00 0.00 C ATOM 1037 O TRP A 70 9.682 6.651 -4.567 1.00 0.00 O ATOM 1038 CB TRP A 70 8.198 8.893 -2.679 1.00 0.00 C ATOM 1039 CG TRP A 70 7.920 9.085 -1.230 1.00 0.00 C ATOM 1040 CD1 TRP A 70 7.765 10.256 -0.560 1.00 0.00 C ATOM 1041 CD2 TRP A 70 7.740 8.042 -0.249 1.00 0.00 C ATOM 1042 NE1 TRP A 70 7.508 10.024 0.758 1.00 0.00 N ATOM 1043 CE2 TRP A 70 7.491 8.678 0.976 1.00 0.00 C ATOM 1044 CE3 TRP A 70 7.769 6.662 -0.298 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.256 7.970 2.144 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.540 5.954 0.872 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.271 6.621 2.084 1.00 0.00 C ATOM 0 H TRP A 70 10.154 10.411 -2.434 1.00 0.00 H new ATOM 0 HA TRP A 70 9.981 7.711 -2.304 1.00 0.00 H new ATOM 0 HB2 TRP A 70 7.980 9.824 -3.203 1.00 0.00 H new ATOM 0 HB3 TRP A 70 7.513 8.140 -3.069 1.00 0.00 H new ATOM 0 HD1 TRP A 70 7.836 11.235 -1.009 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.353 10.741 1.467 1.00 0.00 H new ATOM 0 HE3 TRP A 70 7.966 6.146 -1.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.066 8.482 3.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.568 4.875 0.854 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.074 6.046 2.977 1.00 0.00 H new ATOM 1058 N HIS A 71 9.634 8.719 -5.430 1.00 0.00 N ATOM 1059 CA HIS A 71 9.468 8.256 -6.821 1.00 0.00 C ATOM 1060 C HIS A 71 10.662 7.446 -7.329 1.00 0.00 C ATOM 1061 O HIS A 71 10.615 6.946 -8.433 1.00 0.00 O ATOM 1062 CB HIS A 71 9.167 9.422 -7.778 1.00 0.00 C ATOM 1063 CG HIS A 71 10.231 10.486 -7.868 1.00 0.00 C ATOM 1064 ND1 HIS A 71 11.582 10.404 -7.941 1.00 0.00 N flip ATOM 1065 CD2 HIS A 71 9.937 11.822 -7.932 1.00 0.00 C flip ATOM 1066 CE1 HIS A 71 12.070 11.694 -8.051 1.00 0.00 C flip ATOM 1067 NE2 HIS A 71 11.055 12.522 -8.038 1.00 0.00 N flip ATOM 0 H HIS A 71 9.734 9.729 -5.331 1.00 0.00 H new ATOM 0 HA HIS A 71 8.608 7.587 -6.807 1.00 0.00 H new ATOM 0 HB2 HIS A 71 9.001 9.015 -8.776 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.234 9.892 -7.466 1.00 0.00 H new ATOM 0 HD2 HIS A 71 8.942 12.241 -7.901 1.00 0.00 H new ATOM 0 HE1 HIS A 71 13.111 11.971 -8.134 1.00 0.00 H new ATOM 0 HE2 HIS A 71 11.116 13.538 -8.099 1.00 0.00 H new ATOM 1076 N MET A 72 11.724 7.320 -6.544 1.00 0.00 N ATOM 1077 CA MET A 72 12.898 6.593 -6.997 1.00 0.00 C ATOM 1078 C MET A 72 13.170 5.379 -6.123 1.00 0.00 C ATOM 1079 O MET A 72 14.287 4.856 -6.089 1.00 0.00 O ATOM 1080 CB MET A 72 14.110 7.541 -7.040 1.00 0.00 C ATOM 1081 CG MET A 72 14.546 8.008 -5.660 1.00 0.00 C ATOM 1082 SD MET A 72 15.486 9.551 -5.732 1.00 0.00 S ATOM 1083 CE MET A 72 16.808 9.099 -6.845 1.00 0.00 C ATOM 0 H MET A 72 11.795 7.707 -5.603 1.00 0.00 H new ATOM 0 HA MET A 72 12.712 6.220 -8.004 1.00 0.00 H new ATOM 0 HB2 MET A 72 14.944 7.035 -7.527 1.00 0.00 H new ATOM 0 HB3 MET A 72 13.864 8.410 -7.651 1.00 0.00 H new ATOM 0 HG2 MET A 72 13.667 8.148 -5.030 1.00 0.00 H new ATOM 0 HG3 MET A 72 15.154 7.235 -5.191 1.00 0.00 H new ATOM 0 HE1 MET A 72 17.754 9.092 -6.303 1.00 0.00 H new ATOM 0 HE2 MET A 72 16.617 8.107 -7.253 1.00 0.00 H new ATOM 0 HE3 MET A 72 16.862 9.822 -7.659 1.00 0.00 H new ATOM 1093 N LEU A 73 12.148 4.909 -5.412 1.00 0.00 N ATOM 1094 CA LEU A 73 12.286 3.727 -4.564 1.00 0.00 C ATOM 1095 C LEU A 73 11.548 2.552 -5.161 1.00 0.00 C ATOM 1096 O LEU A 73 10.420 2.701 -5.656 1.00 0.00 O ATOM 1097 CB LEU A 73 11.769 3.991 -3.168 1.00 0.00 C ATOM 1098 CG LEU A 73 12.472 5.096 -2.382 1.00 0.00 C ATOM 1099 CD1 LEU A 73 11.804 5.281 -1.040 1.00 0.00 C ATOM 1100 CD2 LEU A 73 13.948 4.781 -2.218 1.00 0.00 C ATOM 0 H LEU A 73 11.218 5.327 -5.406 1.00 0.00 H new ATOM 0 HA LEU A 73 13.348 3.491 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.710 4.241 -3.237 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.841 3.066 -2.596 1.00 0.00 H new ATOM 0 HG LEU A 73 12.391 6.030 -2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 73 12.312 6.071 -0.487 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.760 5.556 -1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 73 11.858 4.350 -0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.430 5.580 -1.655 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.062 3.840 -1.681 1.00 0.00 H new ATOM 0 HD23 LEU A 73 14.413 4.697 -3.200 1.00 0.00 H new ATOM 1112 N GLU A 74 12.180 1.387 -5.143 1.00 0.00 N ATOM 1113 CA GLU A 74 11.560 0.162 -5.631 1.00 0.00 C ATOM 1114 C GLU A 74 11.186 -0.741 -4.455 1.00 0.00 C ATOM 1115 O GLU A 74 11.990 -0.934 -3.535 1.00 0.00 O ATOM 1116 CB GLU A 74 12.513 -0.556 -6.584 1.00 0.00 C ATOM 1117 CG GLU A 74 11.859 -0.968 -7.888 1.00 0.00 C ATOM 1118 CD GLU A 74 10.814 -2.036 -7.694 1.00 0.00 C ATOM 1119 OE1 GLU A 74 9.667 -1.691 -7.359 1.00 0.00 O ATOM 1120 OE2 GLU A 74 11.149 -3.234 -7.884 1.00 0.00 O ATOM 0 H GLU A 74 13.130 1.264 -4.793 1.00 0.00 H new ATOM 0 HA GLU A 74 10.649 0.411 -6.174 1.00 0.00 H new ATOM 0 HB2 GLU A 74 13.359 0.096 -6.800 1.00 0.00 H new ATOM 0 HB3 GLU A 74 12.911 -1.442 -6.089 1.00 0.00 H new ATOM 0 HG2 GLU A 74 11.401 -0.095 -8.353 1.00 0.00 H new ATOM 0 HG3 GLU A 74 12.623 -1.331 -8.576 1.00 0.00 H new ATOM 1127 N ILE A 75 9.980 -1.283 -4.489 1.00 0.00 N ATOM 1128 CA ILE A 75 9.459 -2.089 -3.377 1.00 0.00 C ATOM 1129 C ILE A 75 9.679 -3.585 -3.606 1.00 0.00 C ATOM 1130 O ILE A 75 9.453 -4.096 -4.704 1.00 0.00 O ATOM 1131 CB ILE A 75 7.950 -1.830 -3.152 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.723 -0.421 -2.647 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.355 -2.862 -2.213 1.00 0.00 C ATOM 1134 CD1 ILE A 75 6.287 -0.155 -2.232 1.00 0.00 C ATOM 0 H ILE A 75 9.335 -1.184 -5.273 1.00 0.00 H new ATOM 0 HA ILE A 75 10.014 -1.784 -2.490 1.00 0.00 H new ATOM 0 HB ILE A 75 7.437 -1.928 -4.109 1.00 0.00 H new ATOM 0 HG12 ILE A 75 8.379 -0.237 -1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 75 8.006 0.287 -3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.294 -2.657 -2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 75 7.478 -3.857 -2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 75 7.865 -2.815 -1.251 1.00 0.00 H new ATOM 0 HD11 ILE A 75 6.194 0.873 -1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 75 5.627 -0.307 -3.086 1.00 0.00 H new ATOM 0 HD13 ILE A 75 6.007 -0.839 -1.431 1.00 0.00 H new ATOM 1146 N LEU A 76 10.135 -4.264 -2.554 1.00 0.00 N ATOM 1147 CA LEU A 76 10.224 -5.726 -2.565 1.00 0.00 C ATOM 1148 C LEU A 76 9.051 -6.289 -1.770 1.00 0.00 C ATOM 1149 O LEU A 76 8.145 -6.915 -2.315 1.00 0.00 O ATOM 1150 CB LEU A 76 11.547 -6.205 -1.960 1.00 0.00 C ATOM 1151 CG LEU A 76 12.785 -6.038 -2.843 1.00 0.00 C ATOM 1152 CD1 LEU A 76 13.118 -4.584 -3.114 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.971 -6.742 -2.195 1.00 0.00 C ATOM 0 H LEU A 76 10.448 -3.829 -1.686 1.00 0.00 H new ATOM 0 HA LEU A 76 10.186 -6.079 -3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 76 11.714 -5.666 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.446 -7.260 -1.704 1.00 0.00 H new ATOM 0 HG LEU A 76 12.564 -6.493 -3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 76 14.005 -4.525 -3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 76 12.279 -4.107 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 76 13.310 -4.073 -2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 76 14.853 -6.623 -2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 76 14.163 -6.305 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 76 13.747 -7.803 -2.081 1.00 0.00 H new