USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=14 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 -156:sc= -0.0446 (180deg=-1.4) USER MOD Set 1.2: A 72 MET CE :methyl -116:sc= -0.992 (180deg=-0.501) USER MOD Single : A 14 TYR OH : rot -147:sc= 1.26 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 71:sc= 1.25 USER MOD Single : A 23 GLN :FLIP amide:sc=-0.00776 F(o=-1.2,f=-0.0078) USER MOD Single : A 26 MET CE :methyl -151:sc= 0 (180deg=-0.0104) 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 : amide:sc= -1.08 K(o=-1.1,f=-2.1!) USER MOD Single : A 48 SER OG : rot -2:sc= -4.1! USER MOD Single : A 56 GLN : amide:sc= -3.02! C(o=-3!,f=-8.3!) USER MOD Single : A 61 SER OG : rot 74:sc= 1.07 USER MOD Single : A 62 THR OG1 : rot -160:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : A 66 TYR OH : rot -169:sc= -0.808 USER MOD Single : A 69 HIS : no HD1:sc= -0.0806 X(o=-0.081,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.118 K(o=-0.12,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 3.853 7.459 -9.267 1.00 0.00 N ATOM 145 CA TYR A 14 4.739 6.375 -8.912 1.00 0.00 C ATOM 146 C TYR A 14 5.141 6.485 -7.442 1.00 0.00 C ATOM 147 O TYR A 14 5.022 5.520 -6.683 1.00 0.00 O ATOM 148 CB TYR A 14 5.973 6.375 -9.813 1.00 0.00 C ATOM 149 CG TYR A 14 6.971 5.298 -9.437 1.00 0.00 C ATOM 150 CD1 TYR A 14 6.639 3.962 -9.553 1.00 0.00 C ATOM 151 CD2 TYR A 14 8.230 5.634 -8.969 1.00 0.00 C ATOM 152 CE1 TYR A 14 7.529 2.981 -9.201 1.00 0.00 C ATOM 153 CE2 TYR A 14 9.131 4.655 -8.607 1.00 0.00 C ATOM 154 CZ TYR A 14 8.774 3.325 -8.725 1.00 0.00 C ATOM 155 OH TYR A 14 9.657 2.330 -8.384 1.00 0.00 O ATOM 0 HA TYR A 14 4.214 5.431 -9.057 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.662 6.232 -10.848 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.458 7.350 -9.758 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.664 3.687 -9.927 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.509 6.674 -8.887 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.254 1.941 -9.297 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.108 4.925 -8.234 1.00 0.00 H new ATOM 0 HH TYR A 14 10.210 2.627 -7.631 1.00 0.00 H new ATOM 165 N ALA A 15 5.586 7.670 -7.060 1.00 0.00 N ATOM 166 CA ALA A 15 5.975 7.952 -5.682 1.00 0.00 C ATOM 167 C ALA A 15 4.820 7.711 -4.732 1.00 0.00 C ATOM 168 O ALA A 15 5.021 7.308 -3.592 1.00 0.00 O ATOM 169 CB ALA A 15 6.459 9.380 -5.557 1.00 0.00 C ATOM 0 H ALA A 15 5.689 8.464 -7.692 1.00 0.00 H new ATOM 0 HA ALA A 15 6.786 7.275 -5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.746 9.578 -4.524 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.320 9.531 -6.208 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.660 10.062 -5.848 1.00 0.00 H new ATOM 175 N LEU A 16 3.611 7.962 -5.211 1.00 0.00 N ATOM 176 CA LEU A 16 2.410 7.761 -4.417 1.00 0.00 C ATOM 177 C LEU A 16 2.127 6.269 -4.285 1.00 0.00 C ATOM 178 O LEU A 16 1.838 5.775 -3.192 1.00 0.00 O ATOM 179 CB LEU A 16 1.201 8.458 -5.067 1.00 0.00 C ATOM 180 CG LEU A 16 -0.119 8.287 -4.330 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.061 8.943 -2.950 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.248 8.891 -5.135 1.00 0.00 C ATOM 0 H LEU A 16 3.436 8.308 -6.154 1.00 0.00 H new ATOM 0 HA LEU A 16 2.572 8.195 -3.430 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.417 9.523 -5.150 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.084 8.077 -6.081 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.299 7.220 -4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.016 8.808 -2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.732 8.482 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.143 10.008 -3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.187 8.762 -4.597 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.059 9.954 -5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.312 8.393 -6.102 1.00 0.00 H new ATOM 194 N TYR A 17 2.211 5.566 -5.405 1.00 0.00 N ATOM 195 CA TYR A 17 1.921 4.140 -5.456 1.00 0.00 C ATOM 196 C TYR A 17 2.843 3.366 -4.517 1.00 0.00 C ATOM 197 O TYR A 17 2.380 2.610 -3.659 1.00 0.00 O ATOM 198 CB TYR A 17 2.078 3.624 -6.892 1.00 0.00 C ATOM 199 CG TYR A 17 1.539 2.222 -7.096 1.00 0.00 C ATOM 200 CD1 TYR A 17 0.192 2.032 -7.360 1.00 0.00 C ATOM 201 CD2 TYR A 17 2.374 1.110 -7.041 1.00 0.00 C ATOM 202 CE1 TYR A 17 -0.322 0.760 -7.557 1.00 0.00 C ATOM 203 CE2 TYR A 17 1.869 -0.153 -7.240 1.00 0.00 C ATOM 204 CZ TYR A 17 0.522 -0.328 -7.499 1.00 0.00 C ATOM 205 OH TYR A 17 0.028 -1.596 -7.710 1.00 0.00 O ATOM 0 H TYR A 17 2.482 5.967 -6.303 1.00 0.00 H new ATOM 0 HA TYR A 17 0.892 3.985 -5.131 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.564 4.304 -7.572 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.134 3.641 -7.162 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.466 2.887 -7.413 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.427 1.240 -6.840 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.375 0.623 -7.754 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.525 -1.010 -7.194 1.00 0.00 H new ATOM 0 HH TYR A 17 0.756 -2.248 -7.634 1.00 0.00 H new ATOM 215 N VAL A 18 4.140 3.579 -4.669 1.00 0.00 N ATOM 216 CA VAL A 18 5.112 2.936 -3.798 1.00 0.00 C ATOM 217 C VAL A 18 4.897 3.367 -2.338 1.00 0.00 C ATOM 218 O VAL A 18 4.948 2.545 -1.439 1.00 0.00 O ATOM 219 CB VAL A 18 6.570 3.197 -4.246 1.00 0.00 C ATOM 220 CG1 VAL A 18 6.797 2.610 -5.641 1.00 0.00 C ATOM 221 CG2 VAL A 18 6.904 4.692 -4.222 1.00 0.00 C ATOM 0 H VAL A 18 4.543 4.187 -5.382 1.00 0.00 H new ATOM 0 HA VAL A 18 4.950 1.861 -3.872 1.00 0.00 H new ATOM 0 HB VAL A 18 7.240 2.704 -3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.825 2.797 -5.951 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.614 1.536 -5.618 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.113 3.079 -6.349 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.935 4.840 -4.542 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.235 5.225 -4.897 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.780 5.076 -3.210 1.00 0.00 H new ATOM 231 N ARG A 19 4.604 4.639 -2.127 1.00 0.00 N ATOM 232 CA ARG A 19 4.351 5.167 -0.784 1.00 0.00 C ATOM 233 C ARG A 19 3.193 4.431 -0.085 1.00 0.00 C ATOM 234 O ARG A 19 3.301 4.016 1.063 1.00 0.00 O ATOM 235 CB ARG A 19 4.032 6.662 -0.855 1.00 0.00 C ATOM 236 CG ARG A 19 3.544 7.262 0.453 1.00 0.00 C ATOM 237 CD ARG A 19 3.073 8.694 0.253 1.00 0.00 C ATOM 238 NE ARG A 19 2.301 9.156 1.399 1.00 0.00 N ATOM 239 CZ ARG A 19 1.314 10.060 1.325 1.00 0.00 C ATOM 240 NH1 ARG A 19 1.073 10.704 0.204 1.00 0.00 N ATOM 241 NH2 ARG A 19 0.598 10.337 2.407 1.00 0.00 N ATOM 0 H ARG A 19 4.534 5.335 -2.870 1.00 0.00 H new ATOM 0 HA ARG A 19 5.257 5.008 -0.199 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.926 7.197 -1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.273 6.823 -1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.728 6.659 0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.347 7.239 1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.934 9.346 0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.464 8.758 -0.649 1.00 0.00 H new ATOM 0 HE ARG A 19 2.526 8.767 2.315 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.640 10.518 -0.623 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.319 11.389 0.162 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.800 9.863 3.287 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.155 11.024 2.358 1.00 0.00 H new ATOM 255 N ASP A 20 2.108 4.267 -0.816 1.00 0.00 N ATOM 256 CA ASP A 20 0.881 3.677 -0.259 1.00 0.00 C ATOM 257 C ASP A 20 1.001 2.161 -0.073 1.00 0.00 C ATOM 258 O ASP A 20 0.262 1.559 0.709 1.00 0.00 O ATOM 259 CB ASP A 20 -0.297 3.989 -1.183 1.00 0.00 C ATOM 260 CG ASP A 20 -1.612 3.482 -0.632 1.00 0.00 C ATOM 261 OD1 ASP A 20 -2.201 4.166 0.227 1.00 0.00 O ATOM 262 OD2 ASP A 20 -2.073 2.411 -1.081 1.00 0.00 O ATOM 0 H ASP A 20 2.039 4.530 -1.799 1.00 0.00 H new ATOM 0 HA ASP A 20 0.719 4.116 0.725 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.361 5.067 -1.335 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.118 3.540 -2.160 1.00 0.00 H new ATOM 267 N THR A 21 1.935 1.545 -0.781 1.00 0.00 N ATOM 268 CA THR A 21 2.087 0.106 -0.752 1.00 0.00 C ATOM 269 C THR A 21 3.225 -0.319 0.182 1.00 0.00 C ATOM 270 O THR A 21 3.208 -1.403 0.771 1.00 0.00 O ATOM 271 CB THR A 21 2.334 -0.439 -2.175 1.00 0.00 C ATOM 272 OG1 THR A 21 1.393 0.150 -3.083 1.00 0.00 O ATOM 273 CG2 THR A 21 2.207 -1.949 -2.226 1.00 0.00 C ATOM 0 H THR A 21 2.601 2.026 -1.385 1.00 0.00 H new ATOM 0 HA THR A 21 1.160 -0.317 -0.366 1.00 0.00 H new ATOM 0 HB THR A 21 3.352 -0.176 -2.463 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.616 1.095 -3.217 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.388 -2.295 -3.244 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.939 -2.399 -1.555 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.203 -2.240 -1.916 1.00 0.00 H new ATOM 281 N LEU A 22 4.221 0.543 0.314 1.00 0.00 N ATOM 282 CA LEU A 22 5.415 0.252 1.104 1.00 0.00 C ATOM 283 C LEU A 22 5.133 0.442 2.589 1.00 0.00 C ATOM 284 O LEU A 22 4.971 1.561 3.061 1.00 0.00 O ATOM 285 CB LEU A 22 6.549 1.174 0.690 1.00 0.00 C ATOM 286 CG LEU A 22 7.915 0.855 1.266 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.392 -0.517 0.807 1.00 0.00 C ATOM 288 CD2 LEU A 22 8.926 1.922 0.882 1.00 0.00 C ATOM 0 H LEU A 22 4.228 1.465 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 22 5.700 -0.785 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.624 1.159 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.285 2.192 0.977 1.00 0.00 H new ATOM 0 HG LEU A 22 7.825 0.841 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.374 -0.722 1.234 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.686 -1.278 1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.458 -0.534 -0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.898 1.672 1.306 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.006 1.973 -0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.600 2.888 1.267 1.00 0.00 H new ATOM 300 N GLN A 23 5.013 -0.665 3.299 1.00 0.00 N ATOM 301 CA GLN A 23 4.803 -0.639 4.742 1.00 0.00 C ATOM 302 C GLN A 23 6.133 -0.554 5.493 1.00 0.00 C ATOM 303 O GLN A 23 7.164 -1.014 4.995 1.00 0.00 O ATOM 304 CB GLN A 23 4.048 -1.883 5.172 1.00 0.00 C ATOM 305 CG GLN A 23 2.590 -1.881 4.770 1.00 0.00 C ATOM 306 CD GLN A 23 1.835 -3.084 5.273 1.00 0.00 C ATOM 307 OE1 GLN A 23 2.260 -3.632 6.422 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 0.884 -3.540 4.648 1.00 0.00 N flip ATOM 0 H GLN A 23 5.057 -1.602 2.899 1.00 0.00 H new ATOM 0 HA GLN A 23 4.218 0.248 4.986 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.533 -2.759 4.740 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.117 -1.982 6.255 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.116 -0.977 5.151 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.519 -1.844 3.683 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.587 -3.099 3.778 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.390 -4.361 4.998 1.00 0.00 H new ATOM 317 N PRO A 24 6.117 0.057 6.692 1.00 0.00 N ATOM 318 CA PRO A 24 7.293 0.139 7.552 1.00 0.00 C ATOM 319 C PRO A 24 7.872 -1.255 7.851 1.00 0.00 C ATOM 320 O PRO A 24 7.156 -2.138 8.320 1.00 0.00 O ATOM 321 CB PRO A 24 6.761 0.775 8.829 1.00 0.00 C ATOM 322 CG PRO A 24 5.507 1.492 8.439 1.00 0.00 C ATOM 323 CD PRO A 24 4.941 0.722 7.290 1.00 0.00 C ATOM 0 HA PRO A 24 8.103 0.705 7.091 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.559 0.018 9.587 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.489 1.465 9.254 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.803 1.529 9.270 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.718 2.523 8.154 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.198 -0.003 7.623 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.447 1.379 6.574 1.00 0.00 H new ATOM 331 N GLY A 25 9.148 -1.409 7.580 1.00 0.00 N ATOM 332 CA GLY A 25 9.793 -2.694 7.776 1.00 0.00 C ATOM 333 C GLY A 25 10.093 -3.401 6.469 1.00 0.00 C ATOM 334 O GLY A 25 10.914 -4.327 6.426 1.00 0.00 O ATOM 0 H GLY A 25 9.757 -0.671 7.227 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.722 -2.550 8.328 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.153 -3.328 8.389 1.00 0.00 H new ATOM 338 N MET A 26 9.423 -2.956 5.403 1.00 0.00 N ATOM 339 CA MET A 26 9.614 -3.558 4.080 1.00 0.00 C ATOM 340 C MET A 26 10.976 -3.204 3.510 1.00 0.00 C ATOM 341 O MET A 26 11.491 -2.116 3.733 1.00 0.00 O ATOM 342 CB MET A 26 8.527 -3.102 3.108 1.00 0.00 C ATOM 343 CG MET A 26 7.225 -3.867 3.222 1.00 0.00 C ATOM 344 SD MET A 26 6.003 -3.327 2.016 1.00 0.00 S ATOM 345 CE MET A 26 4.727 -4.554 2.237 1.00 0.00 C ATOM 0 H MET A 26 8.750 -2.190 5.428 1.00 0.00 H new ATOM 0 HA MET A 26 9.551 -4.639 4.205 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.328 -2.043 3.275 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.903 -3.199 2.090 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.419 -4.931 3.087 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.820 -3.742 4.226 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.188 -4.692 1.299 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.179 -5.499 2.538 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.033 -4.222 3.009 1.00 0.00 H new ATOM 355 N ARG A 27 11.532 -4.152 2.795 1.00 0.00 N ATOM 356 CA ARG A 27 12.804 -3.947 2.119 1.00 0.00 C ATOM 357 C ARG A 27 12.605 -3.263 0.773 1.00 0.00 C ATOM 358 O ARG A 27 11.628 -3.520 0.062 1.00 0.00 O ATOM 359 CB ARG A 27 13.555 -5.256 1.930 1.00 0.00 C ATOM 360 CG ARG A 27 14.596 -5.531 3.000 1.00 0.00 C ATOM 361 CD ARG A 27 13.980 -5.654 4.385 1.00 0.00 C ATOM 362 NE ARG A 27 15.008 -5.807 5.414 1.00 0.00 N ATOM 363 CZ ARG A 27 14.834 -5.485 6.694 1.00 0.00 C ATOM 364 NH1 ARG A 27 13.637 -5.095 7.131 1.00 0.00 N ATOM 365 NH2 ARG A 27 15.847 -5.577 7.548 1.00 0.00 N ATOM 0 H ARG A 27 11.127 -5.079 2.662 1.00 0.00 H new ATOM 0 HA ARG A 27 13.404 -3.298 2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 27 12.837 -6.076 1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 27 14.044 -5.245 0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.128 -6.451 2.758 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.333 -4.728 3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.379 -4.770 4.597 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.307 -6.511 4.411 1.00 0.00 H new ATOM 0 HE ARG A 27 15.914 -6.183 5.134 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.850 -5.042 6.484 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.508 -4.849 8.112 1.00 0.00 H new ATOM 0 HH21 ARG A 27 16.760 -5.895 7.224 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.712 -5.330 8.528 1.00 0.00 H new ATOM 379 N VAL A 28 13.527 -2.400 0.446 1.00 0.00 N ATOM 380 CA VAL A 28 13.533 -1.660 -0.788 1.00 0.00 C ATOM 381 C VAL A 28 14.869 -1.841 -1.488 1.00 0.00 C ATOM 382 O VAL A 28 15.858 -2.183 -0.853 1.00 0.00 O ATOM 383 CB VAL A 28 13.284 -0.160 -0.570 1.00 0.00 C ATOM 384 CG1 VAL A 28 11.933 0.095 0.087 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.403 0.457 0.273 1.00 0.00 C ATOM 0 H VAL A 28 14.321 -2.185 1.050 1.00 0.00 H new ATOM 0 HA VAL A 28 12.721 -2.051 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 28 13.276 0.314 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.792 1.167 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.139 -0.296 -0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 28 11.900 -0.403 1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.207 1.520 0.416 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.443 -0.038 1.243 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.357 0.329 -0.239 1.00 0.00 H new ATOM 395 N ARG A 29 14.889 -1.603 -2.776 1.00 0.00 N ATOM 396 CA ARG A 29 16.143 -1.608 -3.509 1.00 0.00 C ATOM 397 C ARG A 29 16.317 -0.348 -4.361 1.00 0.00 C ATOM 398 O ARG A 29 15.379 0.119 -5.000 1.00 0.00 O ATOM 399 CB ARG A 29 16.258 -2.869 -4.377 1.00 0.00 C ATOM 400 CG ARG A 29 17.625 -3.072 -5.000 1.00 0.00 C ATOM 401 CD ARG A 29 17.859 -4.525 -5.387 1.00 0.00 C ATOM 402 NE ARG A 29 16.875 -5.013 -6.351 1.00 0.00 N ATOM 403 CZ ARG A 29 16.203 -6.152 -6.215 1.00 0.00 C ATOM 404 NH1 ARG A 29 16.351 -6.881 -5.107 1.00 0.00 N ATOM 405 NH2 ARG A 29 15.387 -6.551 -7.171 1.00 0.00 N ATOM 0 H ARG A 29 14.062 -1.404 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 29 16.947 -1.614 -2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.016 -3.740 -3.767 1.00 0.00 H new ATOM 0 HB3 ARG A 29 15.513 -2.819 -5.171 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.719 -2.441 -5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 29 18.396 -2.754 -4.298 1.00 0.00 H new ATOM 0 HD2 ARG A 29 18.859 -4.629 -5.809 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.825 -5.146 -4.492 1.00 0.00 H new ATOM 0 HE ARG A 29 16.693 -4.445 -7.179 1.00 0.00 H new ATOM 0 HH11 ARG A 29 16.978 -6.564 -4.368 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.837 -7.755 -4.999 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.273 -5.986 -8.013 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.870 -7.425 -7.069 1.00 0.00 H new ATOM 419 N MET A 30 17.529 0.193 -4.322 1.00 0.00 N ATOM 420 CA MET A 30 17.868 1.388 -5.077 1.00 0.00 C ATOM 421 C MET A 30 17.943 1.040 -6.534 1.00 0.00 C ATOM 422 O MET A 30 18.599 0.071 -6.913 1.00 0.00 O ATOM 423 CB MET A 30 19.202 1.967 -4.580 1.00 0.00 C ATOM 424 CG MET A 30 19.543 3.343 -5.131 1.00 0.00 C ATOM 425 SD MET A 30 18.368 4.604 -4.616 1.00 0.00 S ATOM 426 CE MET A 30 19.254 6.093 -5.085 1.00 0.00 C ATOM 0 H MET A 30 18.299 -0.184 -3.769 1.00 0.00 H new ATOM 0 HA MET A 30 17.100 2.148 -4.933 1.00 0.00 H new ATOM 0 HB2 MET A 30 19.175 2.023 -3.492 1.00 0.00 H new ATOM 0 HB3 MET A 30 20.003 1.276 -4.844 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.542 3.626 -4.800 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.569 3.298 -6.220 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.902 6.931 -4.483 1.00 0.00 H new ATOM 0 HE2 MET A 30 20.321 5.949 -4.918 1.00 0.00 H new ATOM 0 HE3 MET A 30 19.077 6.304 -6.140 1.00 0.00 H new ATOM 436 N LEU A 31 17.279 1.839 -7.330 1.00 0.00 N ATOM 437 CA LEU A 31 17.118 1.524 -8.721 1.00 0.00 C ATOM 438 C LEU A 31 17.874 2.539 -9.577 1.00 0.00 C ATOM 439 O LEU A 31 18.200 2.275 -10.732 1.00 0.00 O ATOM 440 CB LEU A 31 15.641 1.505 -9.056 1.00 0.00 C ATOM 441 CG LEU A 31 15.316 1.117 -10.491 1.00 0.00 C ATOM 442 CD1 LEU A 31 15.659 -0.353 -10.723 1.00 0.00 C ATOM 443 CD2 LEU A 31 13.874 1.394 -10.814 1.00 0.00 C ATOM 0 H LEU A 31 16.842 2.712 -7.036 1.00 0.00 H new ATOM 0 HA LEU A 31 17.534 0.539 -8.933 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.140 0.809 -8.384 1.00 0.00 H new ATOM 0 HB3 LEU A 31 15.226 2.493 -8.859 1.00 0.00 H new ATOM 0 HG LEU A 31 15.922 1.726 -11.162 1.00 0.00 H new ATOM 0 HD11 LEU A 31 15.424 -0.623 -11.752 1.00 0.00 H new ATOM 0 HD12 LEU A 31 16.722 -0.512 -10.540 1.00 0.00 H new ATOM 0 HD13 LEU A 31 15.077 -0.974 -10.042 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.671 1.107 -11.846 1.00 0.00 H new ATOM 0 HD22 LEU A 31 13.234 0.819 -10.145 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.670 2.457 -10.686 1.00 0.00 H new ATOM 455 N ASP A 32 18.141 3.692 -8.992 1.00 0.00 N ATOM 456 CA ASP A 32 18.891 4.753 -9.679 1.00 0.00 C ATOM 457 C ASP A 32 20.221 4.958 -8.972 1.00 0.00 C ATOM 458 O ASP A 32 20.325 4.735 -7.767 1.00 0.00 O ATOM 459 CB ASP A 32 18.075 6.054 -9.687 1.00 0.00 C ATOM 460 CG ASP A 32 18.709 7.160 -10.524 1.00 0.00 C ATOM 461 OD1 ASP A 32 19.147 6.874 -11.666 1.00 0.00 O ATOM 462 OD2 ASP A 32 18.719 8.320 -10.072 1.00 0.00 O ATOM 0 H ASP A 32 17.854 3.928 -8.042 1.00 0.00 H new ATOM 0 HA ASP A 32 19.077 4.463 -10.713 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.076 5.846 -10.070 1.00 0.00 H new ATOM 0 HB3 ASP A 32 17.956 6.406 -8.662 1.00 0.00 H new ATOM 467 N ASP A 33 21.248 5.373 -9.719 1.00 0.00 N ATOM 468 CA ASP A 33 22.584 5.538 -9.145 1.00 0.00 C ATOM 469 C ASP A 33 22.806 6.984 -8.725 1.00 0.00 C ATOM 470 O ASP A 33 22.347 7.920 -9.388 1.00 0.00 O ATOM 471 CB ASP A 33 23.676 5.125 -10.149 1.00 0.00 C ATOM 472 CG ASP A 33 23.959 3.633 -10.123 1.00 0.00 C ATOM 473 OD1 ASP A 33 24.487 3.148 -9.102 1.00 0.00 O ATOM 474 OD2 ASP A 33 23.660 2.945 -11.119 1.00 0.00 O ATOM 0 H ASP A 33 21.181 5.598 -10.712 1.00 0.00 H new ATOM 0 HA ASP A 33 22.650 4.890 -8.271 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.369 5.415 -11.154 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.594 5.669 -9.926 1.00 0.00 H new ATOM 479 N TYR A 34 23.522 7.171 -7.630 1.00 0.00 N ATOM 480 CA TYR A 34 23.728 8.481 -7.044 1.00 0.00 C ATOM 481 C TYR A 34 24.968 8.474 -6.153 1.00 0.00 C ATOM 482 O TYR A 34 25.383 7.415 -5.698 1.00 0.00 O ATOM 483 CB TYR A 34 22.478 8.861 -6.231 1.00 0.00 C ATOM 484 CG TYR A 34 22.450 10.275 -5.703 1.00 0.00 C ATOM 485 CD1 TYR A 34 22.529 11.363 -6.549 1.00 0.00 C ATOM 486 CD2 TYR A 34 22.322 10.510 -4.338 1.00 0.00 C ATOM 487 CE1 TYR A 34 22.483 12.662 -6.068 1.00 0.00 C ATOM 488 CE2 TYR A 34 22.276 11.794 -3.841 1.00 0.00 C ATOM 489 CZ TYR A 34 22.356 12.869 -4.703 1.00 0.00 C ATOM 490 OH TYR A 34 22.304 14.149 -4.190 1.00 0.00 O ATOM 0 H TYR A 34 23.978 6.414 -7.121 1.00 0.00 H new ATOM 0 HA TYR A 34 23.886 9.217 -7.832 1.00 0.00 H new ATOM 0 HB2 TYR A 34 21.599 8.708 -6.857 1.00 0.00 H new ATOM 0 HB3 TYR A 34 22.392 8.175 -5.388 1.00 0.00 H new ATOM 0 HD1 TYR A 34 22.629 11.198 -7.612 1.00 0.00 H new ATOM 0 HD2 TYR A 34 22.258 9.674 -3.658 1.00 0.00 H new ATOM 0 HE1 TYR A 34 22.545 13.500 -6.746 1.00 0.00 H new ATOM 0 HE2 TYR A 34 22.177 11.959 -2.778 1.00 0.00 H new ATOM 0 HH TYR A 34 22.213 14.107 -3.215 1.00 0.00 H new ATOM 500 N GLU A 35 25.581 9.625 -5.946 1.00 0.00 N ATOM 501 CA GLU A 35 26.771 9.744 -5.108 1.00 0.00 C ATOM 502 C GLU A 35 26.623 9.041 -3.754 1.00 0.00 C ATOM 503 O GLU A 35 27.552 8.373 -3.290 1.00 0.00 O ATOM 504 CB GLU A 35 27.094 11.234 -4.863 1.00 0.00 C ATOM 505 CG GLU A 35 27.564 11.991 -6.101 1.00 0.00 C ATOM 506 CD GLU A 35 26.464 12.145 -7.152 1.00 0.00 C ATOM 507 OE1 GLU A 35 25.633 13.051 -7.006 1.00 0.00 O ATOM 508 OE2 GLU A 35 26.431 11.347 -8.107 1.00 0.00 O ATOM 0 H GLU A 35 25.271 10.508 -6.353 1.00 0.00 H new ATOM 0 HA GLU A 35 27.581 9.254 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 35 26.205 11.725 -4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 35 27.865 11.304 -4.095 1.00 0.00 H new ATOM 0 HG2 GLU A 35 27.919 12.978 -5.805 1.00 0.00 H new ATOM 0 HG3 GLU A 35 28.412 11.467 -6.542 1.00 0.00 H new ATOM 515 N GLU A 36 25.478 9.183 -3.120 1.00 0.00 N ATOM 516 CA GLU A 36 25.255 8.575 -1.825 1.00 0.00 C ATOM 517 C GLU A 36 24.979 7.081 -1.948 1.00 0.00 C ATOM 518 O GLU A 36 25.744 6.255 -1.452 1.00 0.00 O ATOM 519 CB GLU A 36 24.108 9.245 -1.100 1.00 0.00 C ATOM 520 CG GLU A 36 24.369 10.705 -0.785 1.00 0.00 C ATOM 521 CD GLU A 36 25.653 10.903 -0.005 1.00 0.00 C ATOM 522 OE1 GLU A 36 25.681 10.568 1.195 1.00 0.00 O ATOM 523 OE2 GLU A 36 26.641 11.390 -0.595 1.00 0.00 O ATOM 0 H GLU A 36 24.686 9.715 -3.481 1.00 0.00 H new ATOM 0 HA GLU A 36 26.169 8.712 -1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 36 23.207 9.167 -1.709 1.00 0.00 H new ATOM 0 HB3 GLU A 36 23.912 8.709 -0.171 1.00 0.00 H new ATOM 0 HG2 GLU A 36 24.420 11.272 -1.715 1.00 0.00 H new ATOM 0 HG3 GLU A 36 23.533 11.106 -0.212 1.00 0.00 H new ATOM 530 N ILE A 37 23.901 6.752 -2.629 1.00 0.00 N ATOM 531 CA ILE A 37 23.459 5.376 -2.745 1.00 0.00 C ATOM 532 C ILE A 37 23.514 4.948 -4.202 1.00 0.00 C ATOM 533 O ILE A 37 23.313 5.757 -5.112 1.00 0.00 O ATOM 534 CB ILE A 37 22.010 5.204 -2.200 1.00 0.00 C ATOM 535 CG1 ILE A 37 21.874 5.840 -0.809 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.638 3.734 -2.155 1.00 0.00 C ATOM 537 CD1 ILE A 37 22.824 5.265 0.216 1.00 0.00 C ATOM 0 H ILE A 37 23.309 7.425 -3.115 1.00 0.00 H new ATOM 0 HA ILE A 37 24.122 4.749 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 37 21.323 5.716 -2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.048 6.913 -0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 37 20.851 5.709 -0.457 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.623 3.627 -1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.693 3.314 -3.159 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.330 3.203 -1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.671 5.762 1.174 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.636 4.197 0.327 1.00 0.00 H new ATOM 0 HD13 ILE A 37 23.852 5.420 -0.113 1.00 0.00 H new ATOM 549 N SER A 38 23.747 3.675 -4.442 1.00 0.00 N ATOM 550 CA SER A 38 23.979 3.183 -5.788 1.00 0.00 C ATOM 551 C SER A 38 22.967 2.105 -6.115 1.00 0.00 C ATOM 552 O SER A 38 22.466 1.418 -5.220 1.00 0.00 O ATOM 553 CB SER A 38 25.395 2.641 -5.906 1.00 0.00 C ATOM 554 OG SER A 38 26.349 3.647 -5.627 1.00 0.00 O ATOM 0 H SER A 38 23.781 2.956 -3.719 1.00 0.00 H new ATOM 0 HA SER A 38 23.863 4.001 -6.499 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.528 1.808 -5.216 1.00 0.00 H new ATOM 0 HB3 SER A 38 25.556 2.251 -6.911 1.00 0.00 H new ATOM 0 HG SER A 38 27.251 3.273 -5.708 1.00 0.00 H new ATOM 560 N ALA A 39 22.643 1.964 -7.394 1.00 0.00 N ATOM 561 CA ALA A 39 21.633 1.009 -7.822 1.00 0.00 C ATOM 562 C ALA A 39 22.019 -0.403 -7.412 1.00 0.00 C ATOM 563 O ALA A 39 23.174 -0.810 -7.543 1.00 0.00 O ATOM 564 CB ALA A 39 21.438 1.110 -9.335 1.00 0.00 C ATOM 0 H ALA A 39 23.066 2.500 -8.152 1.00 0.00 H new ATOM 0 HA ALA A 39 20.689 1.246 -7.332 1.00 0.00 H new ATOM 0 HB1 ALA A 39 20.681 0.393 -9.653 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.115 2.118 -9.594 1.00 0.00 H new ATOM 0 HB3 ALA A 39 22.379 0.890 -9.839 1.00 0.00 H new ATOM 570 N GLY A 40 21.051 -1.128 -6.888 1.00 0.00 N ATOM 571 CA GLY A 40 21.302 -2.483 -6.446 1.00 0.00 C ATOM 572 C GLY A 40 21.397 -2.590 -4.934 1.00 0.00 C ATOM 573 O GLY A 40 21.282 -3.681 -4.371 1.00 0.00 O ATOM 0 H GLY A 40 20.092 -0.805 -6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.504 -3.133 -6.804 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.230 -2.842 -6.892 1.00 0.00 H new ATOM 577 N ASP A 41 21.623 -1.466 -4.265 1.00 0.00 N ATOM 578 CA ASP A 41 21.670 -1.446 -2.807 1.00 0.00 C ATOM 579 C ASP A 41 20.275 -1.712 -2.255 1.00 0.00 C ATOM 580 O ASP A 41 19.282 -1.220 -2.780 1.00 0.00 O ATOM 581 CB ASP A 41 22.195 -0.104 -2.305 1.00 0.00 C ATOM 582 CG ASP A 41 22.726 -0.163 -0.872 1.00 0.00 C ATOM 583 OD1 ASP A 41 22.538 -1.207 -0.206 1.00 0.00 O ATOM 584 OD2 ASP A 41 23.365 0.813 -0.423 1.00 0.00 O ATOM 0 H ASP A 41 21.776 -0.559 -4.706 1.00 0.00 H new ATOM 0 HA ASP A 41 22.350 -2.224 -2.460 1.00 0.00 H new ATOM 0 HB2 ASP A 41 22.991 0.238 -2.967 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.396 0.635 -2.359 1.00 0.00 H new ATOM 589 N GLU A 42 20.225 -2.507 -1.202 1.00 0.00 N ATOM 590 CA GLU A 42 18.943 -2.863 -0.592 1.00 0.00 C ATOM 591 C GLU A 42 18.855 -2.231 0.796 1.00 0.00 C ATOM 592 O GLU A 42 19.855 -2.050 1.459 1.00 0.00 O ATOM 593 CB GLU A 42 18.786 -4.377 -0.514 1.00 0.00 C ATOM 594 CG GLU A 42 18.836 -5.047 -1.876 1.00 0.00 C ATOM 595 CD GLU A 42 18.572 -6.543 -1.837 1.00 0.00 C ATOM 596 OE1 GLU A 42 19.473 -7.287 -1.391 1.00 0.00 O ATOM 597 OE2 GLU A 42 17.484 -6.963 -2.252 1.00 0.00 O ATOM 0 H GLU A 42 21.042 -2.918 -0.751 1.00 0.00 H new ATOM 0 HA GLU A 42 18.130 -2.481 -1.209 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.575 -4.787 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 42 17.837 -4.615 -0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.102 -4.575 -2.529 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.816 -4.872 -2.320 1.00 0.00 H new ATOM 604 N GLY A 43 17.646 -1.885 1.204 1.00 0.00 N ATOM 605 CA GLY A 43 17.482 -1.231 2.480 1.00 0.00 C ATOM 606 C GLY A 43 16.142 -1.490 3.090 1.00 0.00 C ATOM 607 O GLY A 43 15.301 -2.161 2.505 1.00 0.00 O ATOM 0 H GLY A 43 16.785 -2.043 0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.260 -1.573 3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.618 -0.157 2.354 1.00 0.00 H new ATOM 611 N GLU A 44 15.951 -0.965 4.304 1.00 0.00 N ATOM 612 CA GLU A 44 14.681 -1.111 4.994 1.00 0.00 C ATOM 613 C GLU A 44 13.958 0.248 5.008 1.00 0.00 C ATOM 614 O GLU A 44 14.596 1.290 5.136 1.00 0.00 O ATOM 615 CB GLU A 44 14.912 -1.590 6.437 1.00 0.00 C ATOM 616 CG GLU A 44 13.648 -1.715 7.261 1.00 0.00 C ATOM 617 CD GLU A 44 13.925 -2.038 8.716 1.00 0.00 C ATOM 618 OE1 GLU A 44 14.311 -1.127 9.472 1.00 0.00 O ATOM 619 OE2 GLU A 44 13.753 -3.208 9.105 1.00 0.00 O ATOM 0 H GLU A 44 16.658 -0.441 4.820 1.00 0.00 H new ATOM 0 HA GLU A 44 14.071 -1.850 4.474 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.412 -2.558 6.411 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.589 -0.895 6.934 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.087 -0.782 7.201 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.017 -2.495 6.834 1.00 0.00 H new ATOM 626 N PHE A 45 12.654 0.202 4.875 1.00 0.00 N ATOM 627 CA PHE A 45 11.850 1.397 4.970 1.00 0.00 C ATOM 628 C PHE A 45 11.441 1.607 6.426 1.00 0.00 C ATOM 629 O PHE A 45 10.722 0.786 6.997 1.00 0.00 O ATOM 630 CB PHE A 45 10.606 1.298 4.072 1.00 0.00 C ATOM 631 CG PHE A 45 9.603 2.390 4.307 1.00 0.00 C ATOM 632 CD1 PHE A 45 9.888 3.700 3.931 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.382 2.127 4.910 1.00 0.00 C ATOM 634 CE1 PHE A 45 8.973 4.709 4.152 1.00 0.00 C ATOM 635 CE2 PHE A 45 7.451 3.141 5.131 1.00 0.00 C ATOM 636 CZ PHE A 45 7.766 4.436 4.740 1.00 0.00 C ATOM 0 H PHE A 45 12.126 -0.653 4.700 1.00 0.00 H new ATOM 0 HA PHE A 45 12.437 2.249 4.627 1.00 0.00 H new ATOM 0 HB2 PHE A 45 10.919 1.323 3.028 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.125 0.334 4.237 1.00 0.00 H new ATOM 0 HD1 PHE A 45 10.834 3.928 3.462 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.148 1.117 5.214 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.210 5.721 3.859 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.502 2.923 5.598 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.055 5.233 4.901 1.00 0.00 H new ATOM 646 N ARG A 46 11.922 2.690 7.008 1.00 0.00 N ATOM 647 CA ARG A 46 11.666 2.945 8.418 1.00 0.00 C ATOM 648 C ARG A 46 10.536 3.952 8.586 1.00 0.00 C ATOM 649 O ARG A 46 9.555 3.662 9.272 1.00 0.00 O ATOM 650 CB ARG A 46 12.946 3.485 9.072 1.00 0.00 C ATOM 651 CG ARG A 46 14.108 2.512 8.967 1.00 0.00 C ATOM 652 CD ARG A 46 15.399 3.120 9.468 1.00 0.00 C ATOM 653 NE ARG A 46 15.321 3.535 10.863 1.00 0.00 N ATOM 654 CZ ARG A 46 16.341 3.450 11.713 1.00 0.00 C ATOM 655 NH1 ARG A 46 17.483 2.889 11.296 1.00 0.00 N ATOM 656 NH2 ARG A 46 16.222 3.888 12.946 1.00 0.00 N ATOM 0 H ARG A 46 12.484 3.399 6.537 1.00 0.00 H new ATOM 0 HA ARG A 46 11.368 2.013 8.899 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.222 4.428 8.599 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.750 3.700 10.122 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.883 1.614 9.542 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.231 2.204 7.929 1.00 0.00 H new ATOM 0 HD2 ARG A 46 16.205 2.396 9.353 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.654 3.981 8.851 1.00 0.00 H new ATOM 0 HE ARG A 46 14.437 3.911 11.206 1.00 0.00 H new ATOM 0 HH11 ARG A 46 17.559 2.536 10.342 1.00 0.00 H new ATOM 0 HH12 ARG A 46 18.277 2.814 11.932 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.342 4.298 13.259 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.010 3.818 13.590 1.00 0.00 H new ATOM 670 N GLN A 47 10.681 5.089 7.940 1.00 0.00 N ATOM 671 CA GLN A 47 9.703 6.163 8.033 1.00 0.00 C ATOM 672 C GLN A 47 10.036 7.240 7.010 1.00 0.00 C ATOM 673 O GLN A 47 11.125 7.265 6.427 1.00 0.00 O ATOM 674 CB GLN A 47 9.646 6.749 9.453 1.00 0.00 C ATOM 675 CG GLN A 47 10.963 7.300 9.970 1.00 0.00 C ATOM 676 CD GLN A 47 11.241 8.714 9.500 1.00 0.00 C ATOM 677 OE1 GLN A 47 10.318 9.502 9.255 1.00 0.00 O ATOM 678 NE2 GLN A 47 12.507 9.072 9.385 1.00 0.00 N ATOM 0 H GLN A 47 11.476 5.299 7.336 1.00 0.00 H new ATOM 0 HA GLN A 47 8.715 5.757 7.816 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.903 7.546 9.472 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.300 5.974 10.137 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.955 7.281 11.060 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.775 6.649 9.645 1.00 0.00 H new ATOM 0 HE21 GLN A 47 13.247 8.402 9.593 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.744 10.018 9.088 1.00 0.00 H new ATOM 687 N SER A 48 9.095 8.132 6.749 1.00 0.00 N ATOM 688 CA SER A 48 9.314 9.227 5.812 1.00 0.00 C ATOM 689 C SER A 48 8.432 10.410 6.124 1.00 0.00 C ATOM 690 O SER A 48 7.702 10.410 7.105 1.00 0.00 O ATOM 691 CB SER A 48 9.062 8.757 4.384 1.00 0.00 C ATOM 692 OG SER A 48 9.929 7.697 4.034 1.00 0.00 O ATOM 0 H SER A 48 8.168 8.121 7.174 1.00 0.00 H new ATOM 0 HA SER A 48 10.352 9.544 5.912 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.027 8.432 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.204 9.589 3.694 1.00 0.00 H new ATOM 0 HG SER A 48 10.534 7.509 4.781 1.00 0.00 H new ATOM 749 N PRO A 53 8.500 13.864 -1.489 1.00 0.00 N ATOM 750 CA PRO A 53 9.600 13.018 -2.001 1.00 0.00 C ATOM 751 C PRO A 53 10.543 12.397 -0.966 1.00 0.00 C ATOM 752 O PRO A 53 10.900 11.236 -1.116 1.00 0.00 O ATOM 753 CB PRO A 53 10.371 13.933 -2.963 1.00 0.00 C ATOM 754 CG PRO A 53 9.806 15.299 -2.779 1.00 0.00 C ATOM 755 CD PRO A 53 8.421 15.127 -2.248 1.00 0.00 C ATOM 0 HA PRO A 53 9.165 12.131 -2.461 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.438 13.920 -2.741 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.255 13.599 -3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.416 15.879 -2.087 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.793 15.842 -3.724 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.129 15.961 -1.610 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.687 15.068 -3.052 1.00 0.00 H new ATOM 763 N PRO A 54 11.014 13.136 0.083 1.00 0.00 N ATOM 764 CA PRO A 54 11.978 12.582 1.053 1.00 0.00 C ATOM 765 C PRO A 54 11.505 11.288 1.717 1.00 0.00 C ATOM 766 O PRO A 54 10.516 11.262 2.469 1.00 0.00 O ATOM 767 CB PRO A 54 12.132 13.687 2.106 1.00 0.00 C ATOM 768 CG PRO A 54 10.983 14.610 1.878 1.00 0.00 C ATOM 769 CD PRO A 54 10.681 14.527 0.419 1.00 0.00 C ATOM 0 HA PRO A 54 12.908 12.313 0.553 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.111 13.275 3.115 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.083 14.208 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.119 14.315 2.474 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.237 15.630 2.168 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.635 14.751 0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.279 15.234 -0.156 1.00 0.00 H new ATOM 777 N VAL A 55 12.242 10.224 1.459 1.00 0.00 N ATOM 778 CA VAL A 55 12.022 8.933 2.087 1.00 0.00 C ATOM 779 C VAL A 55 13.260 8.524 2.862 1.00 0.00 C ATOM 780 O VAL A 55 14.379 8.567 2.339 1.00 0.00 O ATOM 781 CB VAL A 55 11.630 7.835 1.049 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.681 7.695 -0.054 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.402 6.506 1.738 1.00 0.00 C ATOM 0 H VAL A 55 13.020 10.231 0.799 1.00 0.00 H new ATOM 0 HA VAL A 55 11.182 9.032 2.774 1.00 0.00 H new ATOM 0 HB VAL A 55 10.699 8.149 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 55 12.371 6.921 -0.756 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.783 8.643 -0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.639 7.421 0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 55 11.130 5.754 0.997 1.00 0.00 H new ATOM 0 HG22 VAL A 55 12.315 6.199 2.248 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.597 6.607 2.466 1.00 0.00 H new ATOM 793 N GLN A 56 13.081 8.167 4.124 1.00 0.00 N ATOM 794 CA GLN A 56 14.215 7.822 4.987 1.00 0.00 C ATOM 795 C GLN A 56 14.415 6.319 4.976 1.00 0.00 C ATOM 796 O GLN A 56 13.602 5.561 5.525 1.00 0.00 O ATOM 797 CB GLN A 56 13.984 8.338 6.410 1.00 0.00 C ATOM 798 CG GLN A 56 15.095 7.957 7.388 1.00 0.00 C ATOM 799 CD GLN A 56 16.434 8.601 7.065 1.00 0.00 C ATOM 800 OE1 GLN A 56 16.759 8.839 5.910 1.00 0.00 O ATOM 801 NE2 GLN A 56 17.231 8.858 8.089 1.00 0.00 N ATOM 0 H GLN A 56 12.169 8.107 4.578 1.00 0.00 H new ATOM 0 HA GLN A 56 15.118 8.299 4.607 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.892 9.424 6.383 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.036 7.947 6.780 1.00 0.00 H new ATOM 0 HG2 GLN A 56 14.796 8.245 8.396 1.00 0.00 H new ATOM 0 HG3 GLN A 56 15.212 6.873 7.388 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.926 8.646 9.039 1.00 0.00 H new ATOM 0 HE22 GLN A 56 18.151 9.268 7.929 1.00 0.00 H new ATOM 810 N VAL A 57 15.499 5.890 4.370 1.00 0.00 N ATOM 811 CA VAL A 57 15.759 4.478 4.154 1.00 0.00 C ATOM 812 C VAL A 57 17.112 4.090 4.769 1.00 0.00 C ATOM 813 O VAL A 57 18.070 4.862 4.730 1.00 0.00 O ATOM 814 CB VAL A 57 15.771 4.156 2.649 1.00 0.00 C ATOM 815 CG1 VAL A 57 16.085 2.692 2.381 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.436 4.523 2.020 1.00 0.00 C ATOM 0 H VAL A 57 16.228 6.507 4.012 1.00 0.00 H new ATOM 0 HA VAL A 57 14.965 3.906 4.634 1.00 0.00 H new ATOM 0 HB VAL A 57 16.563 4.753 2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 57 16.083 2.510 1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 57 17.067 2.450 2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.331 2.065 2.856 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.459 4.290 0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.639 3.954 2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 57 14.251 5.589 2.154 1.00 0.00 H new ATOM 826 N PHE A 58 17.168 2.910 5.370 1.00 0.00 N ATOM 827 CA PHE A 58 18.429 2.392 5.871 1.00 0.00 C ATOM 828 C PHE A 58 19.058 1.478 4.825 1.00 0.00 C ATOM 829 O PHE A 58 18.562 0.390 4.571 1.00 0.00 O ATOM 830 CB PHE A 58 18.233 1.637 7.203 1.00 0.00 C ATOM 831 CG PHE A 58 19.500 1.063 7.761 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.435 1.890 8.373 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.753 -0.297 7.686 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.605 1.375 8.902 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.919 -0.822 8.218 1.00 0.00 C ATOM 836 CZ PHE A 58 21.844 0.011 8.818 1.00 0.00 C ATOM 0 H PHE A 58 16.364 2.301 5.521 1.00 0.00 H new ATOM 0 HA PHE A 58 19.097 3.231 6.064 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.799 2.317 7.936 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.515 0.831 7.052 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.245 2.951 8.436 1.00 0.00 H new ATOM 0 HD2 PHE A 58 19.037 -0.951 7.210 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.324 2.027 9.375 1.00 0.00 H new ATOM 0 HE2 PHE A 58 21.106 -1.884 8.164 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.756 -0.401 9.223 1.00 0.00 H new ATOM 846 N TRP A 59 20.139 1.930 4.246 1.00 0.00 N ATOM 847 CA TRP A 59 20.794 1.196 3.153 1.00 0.00 C ATOM 848 C TRP A 59 21.906 0.324 3.713 1.00 0.00 C ATOM 849 O TRP A 59 22.785 0.818 4.429 1.00 0.00 O ATOM 850 CB TRP A 59 21.336 2.172 2.126 1.00 0.00 C ATOM 851 CG TRP A 59 20.260 3.021 1.512 1.00 0.00 C ATOM 852 CD1 TRP A 59 19.896 4.278 1.879 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.380 2.640 0.454 1.00 0.00 C ATOM 854 NE1 TRP A 59 18.859 4.714 1.093 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.528 3.718 0.210 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.240 1.493 -0.316 1.00 0.00 C ATOM 857 CZ2 TRP A 59 17.541 3.686 -0.765 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.264 1.447 -1.286 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.420 2.541 -1.499 1.00 0.00 C ATOM 0 H TRP A 59 20.599 2.804 4.502 1.00 0.00 H new ATOM 0 HA TRP A 59 20.065 0.552 2.661 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.077 2.817 2.599 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.850 1.619 1.340 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.355 4.849 2.672 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.409 5.627 1.155 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.890 0.646 -0.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 16.894 4.534 -0.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.149 0.558 -1.888 1.00 0.00 H new ATOM 0 HH2 TRP A 59 16.656 2.479 -2.260 1.00 0.00 H new ATOM 870 N GLU A 60 21.860 -0.965 3.406 1.00 0.00 N ATOM 871 CA GLU A 60 22.760 -1.931 4.016 1.00 0.00 C ATOM 872 C GLU A 60 24.202 -1.786 3.524 1.00 0.00 C ATOM 873 O GLU A 60 25.121 -1.793 4.333 1.00 0.00 O ATOM 874 CB GLU A 60 22.264 -3.374 3.790 1.00 0.00 C ATOM 875 CG GLU A 60 22.115 -3.769 2.334 1.00 0.00 C ATOM 876 CD GLU A 60 21.688 -5.215 2.163 1.00 0.00 C ATOM 877 OE1 GLU A 60 20.639 -5.596 2.714 1.00 0.00 O ATOM 878 OE2 GLU A 60 22.420 -5.971 1.510 1.00 0.00 O ATOM 0 H GLU A 60 21.205 -1.366 2.735 1.00 0.00 H new ATOM 0 HA GLU A 60 22.758 -1.718 5.085 1.00 0.00 H new ATOM 0 HB2 GLU A 60 22.959 -4.063 4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.301 -3.495 4.286 1.00 0.00 H new ATOM 0 HG2 GLU A 60 21.381 -3.119 1.858 1.00 0.00 H new ATOM 0 HG3 GLU A 60 23.063 -3.610 1.819 1.00 0.00 H new ATOM 885 N SER A 61 24.408 -1.612 2.213 1.00 0.00 N ATOM 886 CA SER A 61 25.747 -1.568 1.652 1.00 0.00 C ATOM 887 C SER A 61 26.534 -0.371 2.184 1.00 0.00 C ATOM 888 O SER A 61 27.706 -0.474 2.548 1.00 0.00 O ATOM 889 CB SER A 61 25.666 -1.544 0.133 1.00 0.00 C ATOM 890 OG SER A 61 24.773 -2.549 -0.330 1.00 0.00 O ATOM 0 H SER A 61 23.660 -1.500 1.529 1.00 0.00 H new ATOM 0 HA SER A 61 26.284 -2.465 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 61 25.328 -0.564 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 61 26.656 -1.704 -0.293 1.00 0.00 H new ATOM 0 HG SER A 61 23.850 -2.275 -0.149 1.00 0.00 H new ATOM 896 N THR A 62 25.865 0.770 2.279 1.00 0.00 N ATOM 897 CA THR A 62 26.470 1.978 2.833 1.00 0.00 C ATOM 898 C THR A 62 26.411 1.935 4.356 1.00 0.00 C ATOM 899 O THR A 62 27.204 2.568 5.066 1.00 0.00 O ATOM 900 CB THR A 62 25.740 3.221 2.325 1.00 0.00 C ATOM 901 OG1 THR A 62 25.626 3.171 0.893 1.00 0.00 O ATOM 902 CG2 THR A 62 26.465 4.493 2.735 1.00 0.00 C ATOM 0 H THR A 62 24.897 0.886 1.978 1.00 0.00 H new ATOM 0 HA THR A 62 27.511 2.025 2.512 1.00 0.00 H new ATOM 0 HB THR A 62 24.746 3.234 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 62 25.458 4.072 0.547 1.00 0.00 H new ATOM 0 HG21 THR A 62 25.921 5.359 2.359 1.00 0.00 H new ATOM 0 HG22 THR A 62 26.522 4.545 3.822 1.00 0.00 H new ATOM 0 HG23 THR A 62 27.472 4.488 2.318 1.00 0.00 H new ATOM 910 N GLY A 63 25.464 1.146 4.858 1.00 0.00 N ATOM 911 CA GLY A 63 25.261 1.012 6.293 1.00 0.00 C ATOM 912 C GLY A 63 24.894 2.330 6.931 1.00 0.00 C ATOM 913 O GLY A 63 25.256 2.609 8.077 1.00 0.00 O ATOM 0 H GLY A 63 24.826 0.590 4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.472 0.284 6.482 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.170 0.625 6.754 1.00 0.00 H new ATOM 917 N ARG A 64 24.158 3.153 6.187 1.00 0.00 N ATOM 918 CA ARG A 64 23.758 4.486 6.617 1.00 0.00 C ATOM 919 C ARG A 64 22.310 4.782 6.225 1.00 0.00 C ATOM 920 O ARG A 64 21.811 4.244 5.239 1.00 0.00 O ATOM 921 CB ARG A 64 24.679 5.557 6.013 1.00 0.00 C ATOM 922 CG ARG A 64 26.054 5.630 6.663 1.00 0.00 C ATOM 923 CD ARG A 64 26.995 6.534 5.883 1.00 0.00 C ATOM 924 NE ARG A 64 26.383 7.798 5.496 1.00 0.00 N ATOM 925 CZ ARG A 64 26.828 8.997 5.883 1.00 0.00 C ATOM 926 NH1 ARG A 64 27.820 9.089 6.769 1.00 0.00 N ATOM 927 NH2 ARG A 64 26.275 10.091 5.404 1.00 0.00 N ATOM 0 H ARG A 64 23.820 2.907 5.257 1.00 0.00 H new ATOM 0 HA ARG A 64 23.842 4.514 7.703 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.802 5.357 4.949 1.00 0.00 H new ATOM 0 HB3 ARG A 64 24.195 6.530 6.101 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.955 6.000 7.683 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.480 4.629 6.727 1.00 0.00 H new ATOM 0 HD2 ARG A 64 27.880 6.735 6.487 1.00 0.00 H new ATOM 0 HD3 ARG A 64 27.332 6.011 4.988 1.00 0.00 H new ATOM 0 HE ARG A 64 25.562 7.766 4.891 1.00 0.00 H new ATOM 0 HH11 ARG A 64 28.241 8.243 7.153 1.00 0.00 H new ATOM 0 HH12 ARG A 64 28.158 10.005 7.063 1.00 0.00 H new ATOM 0 HH21 ARG A 64 25.506 10.024 4.737 1.00 0.00 H new ATOM 0 HH22 ARG A 64 26.615 11.006 5.700 1.00 0.00 H new ATOM 941 N THR A 65 21.654 5.623 6.998 1.00 0.00 N ATOM 942 CA THR A 65 20.346 6.130 6.635 1.00 0.00 C ATOM 943 C THR A 65 20.487 7.326 5.715 1.00 0.00 C ATOM 944 O THR A 65 21.415 8.127 5.835 1.00 0.00 O ATOM 945 CB THR A 65 19.548 6.519 7.881 1.00 0.00 C ATOM 946 OG1 THR A 65 20.387 7.251 8.786 1.00 0.00 O ATOM 947 CG2 THR A 65 18.981 5.298 8.583 1.00 0.00 C ATOM 0 H THR A 65 22.008 5.972 7.888 1.00 0.00 H new ATOM 0 HA THR A 65 19.806 5.340 6.113 1.00 0.00 H new ATOM 0 HB THR A 65 18.713 7.144 7.564 1.00 0.00 H new ATOM 0 HG1 THR A 65 19.871 7.500 9.582 1.00 0.00 H new ATOM 0 HG21 THR A 65 18.420 5.612 9.463 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.319 4.762 7.903 1.00 0.00 H new ATOM 0 HG23 THR A 65 19.796 4.642 8.887 1.00 0.00 H new ATOM 955 N TYR A 66 19.576 7.452 4.773 1.00 0.00 N ATOM 956 CA TYR A 66 19.641 8.540 3.807 1.00 0.00 C ATOM 957 C TYR A 66 18.230 8.868 3.323 1.00 0.00 C ATOM 958 O TYR A 66 17.395 7.977 3.149 1.00 0.00 O ATOM 959 CB TYR A 66 20.549 8.178 2.629 1.00 0.00 C ATOM 960 CG TYR A 66 20.722 9.328 1.646 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.355 10.499 2.020 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.242 9.220 0.347 1.00 0.00 C ATOM 963 CE1 TYR A 66 21.511 11.537 1.128 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.385 10.270 -0.546 1.00 0.00 C ATOM 965 CZ TYR A 66 21.025 11.429 -0.157 1.00 0.00 C ATOM 966 OH TYR A 66 21.173 12.465 -1.048 1.00 0.00 O ATOM 0 H TYR A 66 18.784 6.821 4.652 1.00 0.00 H new ATOM 0 HA TYR A 66 20.070 9.418 4.290 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.526 7.879 3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 66 20.133 7.317 2.106 1.00 0.00 H new ATOM 0 HD1 TYR A 66 21.733 10.601 3.027 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.753 8.310 0.030 1.00 0.00 H new ATOM 0 HE1 TYR A 66 22.017 12.440 1.437 1.00 0.00 H new ATOM 0 HE2 TYR A 66 19.995 10.181 -1.549 1.00 0.00 H new ATOM 0 HH TYR A 66 20.626 12.294 -1.843 1.00 0.00 H new ATOM 976 N TRP A 67 17.987 10.145 3.080 1.00 0.00 N ATOM 977 CA TRP A 67 16.688 10.577 2.567 1.00 0.00 C ATOM 978 C TRP A 67 16.758 10.571 1.044 1.00 0.00 C ATOM 979 O TRP A 67 17.490 11.366 0.432 1.00 0.00 O ATOM 980 CB TRP A 67 16.341 11.977 3.070 1.00 0.00 C ATOM 981 CG TRP A 67 16.415 12.116 4.560 1.00 0.00 C ATOM 982 CD1 TRP A 67 15.421 11.846 5.447 1.00 0.00 C ATOM 983 CD2 TRP A 67 17.538 12.578 5.332 1.00 0.00 C ATOM 984 NE1 TRP A 67 15.854 12.103 6.733 1.00 0.00 N ATOM 985 CE2 TRP A 67 17.142 12.556 6.685 1.00 0.00 C ATOM 986 CE3 TRP A 67 18.814 13.006 4.998 1.00 0.00 C ATOM 987 CZ2 TRP A 67 18.003 12.948 7.704 1.00 0.00 C ATOM 988 CZ3 TRP A 67 19.670 13.397 6.025 1.00 0.00 C ATOM 989 CH2 TRP A 67 19.244 13.360 7.362 1.00 0.00 C ATOM 0 H TRP A 67 18.661 10.897 3.226 1.00 0.00 H new ATOM 0 HA TRP A 67 15.910 9.898 2.917 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.020 12.697 2.612 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.335 12.233 2.739 1.00 0.00 H new ATOM 0 HD1 TRP A 67 14.438 11.484 5.185 1.00 0.00 H new ATOM 0 HE1 TRP A 67 15.302 11.975 7.581 1.00 0.00 H new ATOM 0 HE3 TRP A 67 19.136 13.035 3.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 17.690 12.924 8.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 20.670 13.731 5.791 1.00 0.00 H new ATOM 0 HH2 TRP A 67 19.927 13.669 8.139 1.00 0.00 H new ATOM 1000 N VAL A 68 15.980 9.696 0.443 1.00 0.00 N ATOM 1001 CA VAL A 68 16.011 9.532 -0.997 1.00 0.00 C ATOM 1002 C VAL A 68 14.707 10.033 -1.584 1.00 0.00 C ATOM 1003 O VAL A 68 13.838 10.512 -0.867 1.00 0.00 O ATOM 1004 CB VAL A 68 16.203 8.042 -1.351 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.988 7.880 -2.632 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.877 7.292 -0.210 1.00 0.00 C ATOM 0 H VAL A 68 15.319 9.088 0.927 1.00 0.00 H new ATOM 0 HA VAL A 68 16.842 10.104 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 68 15.214 7.610 -1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 68 17.107 6.820 -2.854 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.454 8.365 -3.450 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.970 8.339 -2.517 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.000 6.245 -0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.854 7.733 -0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.260 7.361 0.686 1.00 0.00 H new ATOM 1016 N HIS A 69 14.559 9.966 -2.902 1.00 0.00 N ATOM 1017 CA HIS A 69 13.287 10.291 -3.543 1.00 0.00 C ATOM 1018 C HIS A 69 12.570 9.010 -3.935 1.00 0.00 C ATOM 1019 O HIS A 69 13.185 8.102 -4.477 1.00 0.00 O ATOM 1020 CB HIS A 69 13.513 11.153 -4.791 1.00 0.00 C ATOM 1021 CG HIS A 69 14.076 12.515 -4.491 1.00 0.00 C ATOM 1022 ND1 HIS A 69 13.468 13.696 -4.874 1.00 0.00 N ATOM 1023 CD2 HIS A 69 15.262 12.878 -3.926 1.00 0.00 C ATOM 1024 CE1 HIS A 69 14.207 14.719 -4.499 1.00 0.00 C ATOM 1025 NE2 HIS A 69 15.300 14.246 -3.935 1.00 0.00 N ATOM 0 H HIS A 69 15.300 9.691 -3.547 1.00 0.00 H new ATOM 0 HA HIS A 69 12.677 10.853 -2.836 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.191 10.630 -5.465 1.00 0.00 H new ATOM 0 HB3 HIS A 69 12.566 11.269 -5.318 1.00 0.00 H new ATOM 0 HD2 HIS A 69 16.024 12.215 -3.545 1.00 0.00 H new ATOM 0 HE1 HIS A 69 13.961 15.762 -4.630 1.00 0.00 H new ATOM 0 HE2 HIS A 69 16.060 14.814 -3.561 1.00 0.00 H new ATOM 1034 N TRP A 70 11.258 8.949 -3.678 1.00 0.00 N ATOM 1035 CA TRP A 70 10.464 7.742 -3.934 1.00 0.00 C ATOM 1036 C TRP A 70 10.652 7.196 -5.356 1.00 0.00 C ATOM 1037 O TRP A 70 10.716 5.986 -5.556 1.00 0.00 O ATOM 1038 CB TRP A 70 8.973 8.026 -3.726 1.00 0.00 C ATOM 1039 CG TRP A 70 8.602 8.425 -2.325 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.463 9.694 -1.861 1.00 0.00 C ATOM 1041 CD2 TRP A 70 8.302 7.556 -1.234 1.00 0.00 C ATOM 1042 NE1 TRP A 70 8.125 9.670 -0.530 1.00 0.00 N ATOM 1043 CE2 TRP A 70 8.014 8.370 -0.120 1.00 0.00 C ATOM 1044 CE3 TRP A 70 8.255 6.165 -1.070 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.679 7.869 1.121 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.921 5.650 0.174 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.630 6.497 1.253 1.00 0.00 C ATOM 0 H TRP A 70 10.722 9.726 -3.291 1.00 0.00 H new ATOM 0 HA TRP A 70 10.820 6.993 -3.226 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.669 8.820 -4.408 1.00 0.00 H new ATOM 0 HB3 TRP A 70 8.405 7.136 -3.999 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.598 10.589 -2.451 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.980 10.490 0.058 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.475 5.506 -1.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.464 8.523 1.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.885 4.580 0.314 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.362 6.066 2.207 1.00 0.00 H new ATOM 1058 N HIS A 71 10.763 8.096 -6.329 1.00 0.00 N ATOM 1059 CA HIS A 71 10.744 7.691 -7.736 1.00 0.00 C ATOM 1060 C HIS A 71 11.988 6.880 -8.135 1.00 0.00 C ATOM 1061 O HIS A 71 11.996 6.256 -9.187 1.00 0.00 O ATOM 1062 CB HIS A 71 10.604 8.905 -8.668 1.00 0.00 C ATOM 1063 CG HIS A 71 11.825 9.772 -8.773 1.00 0.00 C ATOM 1064 ND1 HIS A 71 12.892 9.471 -9.587 1.00 0.00 N ATOM 1065 CD2 HIS A 71 12.142 10.926 -8.160 1.00 0.00 C ATOM 1066 CE1 HIS A 71 13.809 10.402 -9.457 1.00 0.00 C ATOM 1067 NE2 HIS A 71 13.384 11.301 -8.610 1.00 0.00 N ATOM 0 H HIS A 71 10.866 9.099 -6.175 1.00 0.00 H new ATOM 0 HA HIS A 71 9.872 7.048 -7.849 1.00 0.00 H new ATOM 0 HB2 HIS A 71 10.343 8.550 -9.665 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.772 9.517 -8.320 1.00 0.00 H new ATOM 0 HD2 HIS A 71 11.532 11.459 -7.446 1.00 0.00 H new ATOM 0 HE1 HIS A 71 14.760 10.421 -9.968 1.00 0.00 H new ATOM 0 HE2 HIS A 71 13.890 12.141 -8.330 1.00 0.00 H new ATOM 1076 N MET A 72 13.034 6.893 -7.323 1.00 0.00 N ATOM 1077 CA MET A 72 14.275 6.218 -7.695 1.00 0.00 C ATOM 1078 C MET A 72 14.484 4.946 -6.876 1.00 0.00 C ATOM 1079 O MET A 72 15.564 4.361 -6.876 1.00 0.00 O ATOM 1080 CB MET A 72 15.465 7.190 -7.544 1.00 0.00 C ATOM 1081 CG MET A 72 15.693 7.695 -6.126 1.00 0.00 C ATOM 1082 SD MET A 72 16.501 9.317 -6.056 1.00 0.00 S ATOM 1083 CE MET A 72 18.026 9.001 -6.937 1.00 0.00 C ATOM 0 H MET A 72 13.053 7.356 -6.414 1.00 0.00 H new ATOM 0 HA MET A 72 14.207 5.914 -8.739 1.00 0.00 H new ATOM 0 HB2 MET A 72 16.371 6.691 -7.888 1.00 0.00 H new ATOM 0 HB3 MET A 72 15.304 8.046 -8.199 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.734 7.753 -5.611 1.00 0.00 H new ATOM 0 HG3 MET A 72 16.302 6.971 -5.585 1.00 0.00 H new ATOM 0 HE1 MET A 72 18.870 9.127 -6.259 1.00 0.00 H new ATOM 0 HE2 MET A 72 18.019 7.982 -7.323 1.00 0.00 H new ATOM 0 HE3 MET A 72 18.119 9.702 -7.766 1.00 0.00 H new ATOM 1093 N LEU A 73 13.434 4.509 -6.194 1.00 0.00 N ATOM 1094 CA LEU A 73 13.480 3.278 -5.417 1.00 0.00 C ATOM 1095 C LEU A 73 12.548 2.235 -6.002 1.00 0.00 C ATOM 1096 O LEU A 73 11.426 2.538 -6.407 1.00 0.00 O ATOM 1097 CB LEU A 73 13.098 3.532 -3.949 1.00 0.00 C ATOM 1098 CG LEU A 73 14.218 4.007 -3.051 1.00 0.00 C ATOM 1099 CD1 LEU A 73 14.621 5.419 -3.403 1.00 0.00 C ATOM 1100 CD2 LEU A 73 13.796 3.916 -1.594 1.00 0.00 C ATOM 0 H LEU A 73 12.536 4.991 -6.163 1.00 0.00 H new ATOM 0 HA LEU A 73 14.505 2.909 -5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 73 12.299 4.273 -3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.691 2.610 -3.534 1.00 0.00 H new ATOM 0 HG LEU A 73 15.083 3.361 -3.203 1.00 0.00 H new ATOM 0 HD11 LEU A 73 15.428 5.742 -2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 73 14.961 5.453 -4.438 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.765 6.083 -3.280 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.611 4.261 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 73 12.918 4.541 -1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.556 2.881 -1.349 1.00 0.00 H new ATOM 1112 N GLU A 74 13.023 1.007 -6.057 1.00 0.00 N ATOM 1113 CA GLU A 74 12.194 -0.108 -6.496 1.00 0.00 C ATOM 1114 C GLU A 74 11.640 -0.804 -5.262 1.00 0.00 C ATOM 1115 O GLU A 74 12.375 -1.104 -4.326 1.00 0.00 O ATOM 1116 CB GLU A 74 13.009 -1.069 -7.346 1.00 0.00 C ATOM 1117 CG GLU A 74 12.202 -2.233 -7.882 1.00 0.00 C ATOM 1118 CD GLU A 74 10.977 -1.807 -8.666 1.00 0.00 C ATOM 1119 OE1 GLU A 74 9.938 -1.507 -8.036 1.00 0.00 O ATOM 1120 OE2 GLU A 74 11.027 -1.802 -9.921 1.00 0.00 O ATOM 0 H GLU A 74 13.978 0.751 -5.804 1.00 0.00 H new ATOM 0 HA GLU A 74 11.370 0.253 -7.111 1.00 0.00 H new ATOM 0 HB2 GLU A 74 13.444 -0.522 -8.183 1.00 0.00 H new ATOM 0 HB3 GLU A 74 13.838 -1.454 -6.752 1.00 0.00 H new ATOM 0 HG2 GLU A 74 12.839 -2.843 -8.522 1.00 0.00 H new ATOM 0 HG3 GLU A 74 11.890 -2.863 -7.049 1.00 0.00 H new ATOM 1127 N ILE A 75 10.331 -1.037 -5.262 1.00 0.00 N ATOM 1128 CA ILE A 75 9.669 -1.608 -4.110 1.00 0.00 C ATOM 1129 C ILE A 75 9.677 -3.139 -4.195 1.00 0.00 C ATOM 1130 O ILE A 75 9.280 -3.721 -5.207 1.00 0.00 O ATOM 1131 CB ILE A 75 8.219 -1.067 -3.953 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.517 -1.708 -2.748 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.408 -1.301 -5.220 1.00 0.00 C ATOM 1134 CD1 ILE A 75 6.113 -1.200 -2.516 1.00 0.00 C ATOM 0 H ILE A 75 9.714 -0.837 -6.049 1.00 0.00 H new ATOM 0 HA ILE A 75 10.224 -1.305 -3.222 1.00 0.00 H new ATOM 0 HB ILE A 75 8.287 0.007 -3.780 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.483 -2.788 -2.892 1.00 0.00 H new ATOM 0 HG13 ILE A 75 8.112 -1.524 -1.853 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.399 -0.913 -5.083 1.00 0.00 H new ATOM 0 HG22 ILE A 75 7.883 -0.788 -6.056 1.00 0.00 H new ATOM 0 HG23 ILE A 75 7.361 -2.370 -5.430 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.684 -1.700 -1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 75 6.140 -0.125 -2.339 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.501 -1.408 -3.394 1.00 0.00 H new ATOM 1146 N LEU A 76 10.170 -3.760 -3.136 1.00 0.00 N ATOM 1147 CA LEU A 76 10.233 -5.202 -3.083 1.00 0.00 C ATOM 1148 C LEU A 76 9.086 -5.737 -2.231 1.00 0.00 C ATOM 1149 O LEU A 76 8.108 -6.287 -2.752 1.00 0.00 O ATOM 1150 CB LEU A 76 11.576 -5.655 -2.502 1.00 0.00 C ATOM 1151 CG LEU A 76 12.821 -5.089 -3.186 1.00 0.00 C ATOM 1152 CD1 LEU A 76 14.083 -5.558 -2.466 1.00 0.00 C ATOM 1153 CD2 LEU A 76 12.863 -5.490 -4.654 1.00 0.00 C ATOM 0 H LEU A 76 10.530 -3.286 -2.307 1.00 0.00 H new ATOM 0 HA LEU A 76 10.142 -5.597 -4.095 1.00 0.00 H new ATOM 0 HB2 LEU A 76 11.606 -5.379 -1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.622 -6.743 -2.548 1.00 0.00 H new ATOM 0 HG LEU A 76 12.775 -4.001 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 76 14.961 -5.147 -2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 76 14.060 -5.216 -1.431 1.00 0.00 H new ATOM 0 HD13 LEU A 76 14.131 -6.647 -2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 76 13.758 -5.076 -5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 76 12.883 -6.577 -4.734 1.00 0.00 H new ATOM 0 HD23 LEU A 76 11.979 -5.105 -5.162 1.00 0.00 H new