USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -1.46 K(o=-1.5,f=-2!) USER MOD Single : A 14 MET CE :methyl -154:sc= -0.472 (180deg=-1.65!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.06 X(o=-0.06,f=-0.06) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 54.736 7.628 1.140 1.00 0.00 N ATOM 110 CA ASP A 9 53.802 6.777 0.403 1.00 0.00 C ATOM 111 C ASP A 9 54.289 5.348 0.308 1.00 0.00 C ATOM 112 O ASP A 9 53.920 4.615 -0.608 1.00 0.00 O ATOM 113 CB ASP A 9 53.541 7.346 -0.993 1.00 0.00 C ATOM 114 CG ASP A 9 52.064 7.526 -1.278 1.00 0.00 C ATOM 115 OD1 ASP A 9 51.292 7.722 -0.316 1.00 0.00 O ATOM 116 OD2 ASP A 9 51.678 7.473 -2.465 1.00 0.00 O ATOM 0 HA ASP A 9 52.866 6.766 0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 9 54.047 8.307 -1.091 1.00 0.00 H new ATOM 0 HB3 ASP A 9 53.974 6.681 -1.740 1.00 0.00 H new ATOM 121 N LEU A 10 55.067 4.935 1.290 1.00 0.00 N ATOM 122 CA LEU A 10 55.540 3.568 1.342 1.00 0.00 C ATOM 123 C LEU A 10 55.192 2.967 2.687 1.00 0.00 C ATOM 124 O LEU A 10 55.715 1.924 3.082 1.00 0.00 O ATOM 125 CB LEU A 10 57.035 3.463 1.071 1.00 0.00 C ATOM 126 CG LEU A 10 57.925 4.447 1.831 1.00 0.00 C ATOM 127 CD1 LEU A 10 57.714 5.859 1.315 1.00 0.00 C ATOM 128 CD2 LEU A 10 57.660 4.377 3.327 1.00 0.00 C ATOM 0 H LEU A 10 55.383 5.525 2.059 1.00 0.00 H new ATOM 0 HA LEU A 10 55.042 3.007 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 10 57.358 2.450 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 10 57.201 3.604 0.003 1.00 0.00 H new ATOM 0 HG LEU A 10 58.965 4.168 1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 10 58.355 6.547 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 10 57.964 5.900 0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 10 56.671 6.145 1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 10 58.306 5.086 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 10 56.617 4.625 3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 10 57.867 3.369 3.686 1.00 0.00 H new ATOM 140 N SER A 11 54.287 3.645 3.375 1.00 0.00 N ATOM 141 CA SER A 11 53.823 3.217 4.672 1.00 0.00 C ATOM 142 C SER A 11 52.313 3.062 4.655 1.00 0.00 C ATOM 143 O SER A 11 51.743 2.253 5.386 1.00 0.00 O ATOM 144 CB SER A 11 54.229 4.238 5.728 1.00 0.00 C ATOM 145 OG SER A 11 53.605 3.970 6.970 1.00 0.00 O ATOM 0 H SER A 11 53.857 4.508 3.043 1.00 0.00 H new ATOM 0 HA SER A 11 54.275 2.255 4.914 1.00 0.00 H new ATOM 0 HB2 SER A 11 55.312 4.225 5.852 1.00 0.00 H new ATOM 0 HB3 SER A 11 53.959 5.239 5.392 1.00 0.00 H new ATOM 0 HG SER A 11 53.885 4.640 7.628 1.00 0.00 H new ATOM 150 N LYS A 12 51.677 3.867 3.820 1.00 0.00 N ATOM 151 CA LYS A 12 50.237 3.870 3.689 1.00 0.00 C ATOM 152 C LYS A 12 49.802 3.635 2.258 1.00 0.00 C ATOM 153 O LYS A 12 48.627 3.395 1.986 1.00 0.00 O ATOM 154 CB LYS A 12 49.724 5.216 4.123 1.00 0.00 C ATOM 155 CG LYS A 12 49.611 5.334 5.616 1.00 0.00 C ATOM 156 CD LYS A 12 50.037 6.710 6.103 1.00 0.00 C ATOM 157 CE LYS A 12 49.135 7.800 5.552 1.00 0.00 C ATOM 158 NZ LYS A 12 49.136 9.014 6.412 1.00 0.00 N ATOM 0 H LYS A 12 52.150 4.537 3.214 1.00 0.00 H new ATOM 0 HA LYS A 12 49.836 3.066 4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 12 50.391 5.993 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 12 48.747 5.391 3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 12 48.582 5.143 5.920 1.00 0.00 H new ATOM 0 HG3 LYS A 12 50.230 4.572 6.090 1.00 0.00 H new ATOM 0 HD2 LYS A 12 50.015 6.734 7.193 1.00 0.00 H new ATOM 0 HD3 LYS A 12 51.067 6.901 5.801 1.00 0.00 H new ATOM 0 HE2 LYS A 12 49.462 8.068 4.547 1.00 0.00 H new ATOM 0 HE3 LYS A 12 48.118 7.419 5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 48.508 9.732 5.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 48.799 8.765 7.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 50.102 9.394 6.475 1.00 0.00 H new ATOM 172 N GLN A 13 50.744 3.749 1.347 1.00 0.00 N ATOM 173 CA GLN A 13 50.447 3.588 -0.064 1.00 0.00 C ATOM 174 C GLN A 13 51.237 2.453 -0.682 1.00 0.00 C ATOM 175 O GLN A 13 50.701 1.694 -1.489 1.00 0.00 O ATOM 176 CB GLN A 13 50.736 4.883 -0.799 1.00 0.00 C ATOM 177 CG GLN A 13 50.425 4.831 -2.287 1.00 0.00 C ATOM 178 CD GLN A 13 49.378 5.845 -2.704 1.00 0.00 C ATOM 179 OE1 GLN A 13 49.607 6.659 -3.599 1.00 0.00 O ATOM 180 NE2 GLN A 13 48.221 5.802 -2.053 1.00 0.00 N ATOM 0 H GLN A 13 51.722 3.952 1.555 1.00 0.00 H new ATOM 0 HA GLN A 13 49.390 3.340 -0.156 1.00 0.00 H new ATOM 0 HB2 GLN A 13 50.154 5.685 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 13 51.788 5.137 -0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 13 51.341 5.008 -2.851 1.00 0.00 H new ATOM 0 HG3 GLN A 13 50.079 3.830 -2.546 1.00 0.00 H new ATOM 0 HE21 GLN A 13 48.075 5.110 -1.318 1.00 0.00 H new ATOM 0 HE22 GLN A 13 47.479 6.461 -2.288 1.00 0.00 H new ATOM 189 N MET A 14 52.490 2.299 -0.280 1.00 0.00 N ATOM 190 CA MET A 14 53.280 1.197 -0.804 1.00 0.00 C ATOM 191 C MET A 14 53.322 0.118 0.258 1.00 0.00 C ATOM 192 O MET A 14 53.585 -1.050 -0.024 1.00 0.00 O ATOM 193 CB MET A 14 54.685 1.629 -1.247 1.00 0.00 C ATOM 194 CG MET A 14 55.809 0.973 -0.466 1.00 0.00 C ATOM 195 SD MET A 14 57.432 1.267 -1.196 1.00 0.00 S ATOM 196 CE MET A 14 57.157 0.699 -2.871 1.00 0.00 C ATOM 0 H MET A 14 52.970 2.903 0.387 1.00 0.00 H new ATOM 0 HA MET A 14 52.812 0.814 -1.710 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.808 1.397 -2.305 1.00 0.00 H new ATOM 0 HB3 MET A 14 54.770 2.711 -1.146 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.802 1.349 0.557 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.629 -0.101 -0.412 1.00 0.00 H new ATOM 0 HE1 MET A 14 58.103 0.378 -3.306 1.00 0.00 H new ATOM 0 HE2 MET A 14 56.460 -0.139 -2.861 1.00 0.00 H new ATOM 0 HE3 MET A 14 56.740 1.511 -3.467 1.00 0.00 H new ATOM 206 N GLU A 15 52.996 0.520 1.483 1.00 0.00 N ATOM 207 CA GLU A 15 52.923 -0.405 2.576 1.00 0.00 C ATOM 208 C GLU A 15 51.500 -0.922 2.637 1.00 0.00 C ATOM 209 O GLU A 15 51.276 -2.098 2.914 1.00 0.00 O ATOM 210 CB GLU A 15 53.318 0.249 3.888 1.00 0.00 C ATOM 211 CG GLU A 15 54.401 -0.512 4.633 1.00 0.00 C ATOM 212 CD GLU A 15 54.703 0.083 5.993 1.00 0.00 C ATOM 213 OE1 GLU A 15 53.753 0.286 6.779 1.00 0.00 O ATOM 214 OE2 GLU A 15 55.891 0.348 6.274 1.00 0.00 O ATOM 0 H GLU A 15 52.780 1.486 1.730 1.00 0.00 H new ATOM 0 HA GLU A 15 53.624 -1.225 2.417 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.665 1.263 3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.437 0.332 4.525 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.091 -1.550 4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.312 -0.520 4.034 1.00 0.00 H new ATOM 221 N GLU A 16 50.521 -0.048 2.324 1.00 0.00 N ATOM 222 CA GLU A 16 49.132 -0.486 2.302 1.00 0.00 C ATOM 223 C GLU A 16 49.044 -1.744 1.445 1.00 0.00 C ATOM 224 O GLU A 16 48.317 -2.687 1.755 1.00 0.00 O ATOM 225 CB GLU A 16 48.222 0.608 1.750 1.00 0.00 C ATOM 226 CG GLU A 16 47.175 1.063 2.751 1.00 0.00 C ATOM 227 CD GLU A 16 46.252 2.130 2.194 1.00 0.00 C ATOM 228 OE1 GLU A 16 46.117 2.211 0.955 1.00 0.00 O ATOM 229 OE2 GLU A 16 45.665 2.885 2.997 1.00 0.00 O ATOM 0 H GLU A 16 50.670 0.934 2.091 1.00 0.00 H new ATOM 0 HA GLU A 16 48.797 -0.701 3.317 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.829 1.463 1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.725 0.242 0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.582 0.204 3.065 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.673 1.449 3.641 1.00 0.00 H new ATOM 236 N GLU A 17 49.855 -1.751 0.389 1.00 0.00 N ATOM 237 CA GLU A 17 49.967 -2.874 -0.515 1.00 0.00 C ATOM 238 C GLU A 17 51.112 -3.762 -0.043 1.00 0.00 C ATOM 239 O GLU A 17 51.056 -4.988 -0.140 1.00 0.00 O ATOM 240 CB GLU A 17 50.241 -2.372 -1.930 1.00 0.00 C ATOM 241 CG GLU A 17 51.720 -2.266 -2.254 1.00 0.00 C ATOM 242 CD GLU A 17 51.990 -1.505 -3.537 1.00 0.00 C ATOM 243 OE1 GLU A 17 51.137 -0.682 -3.930 1.00 0.00 O ATOM 244 OE2 GLU A 17 53.054 -1.733 -4.151 1.00 0.00 O ATOM 0 H GLU A 17 50.456 -0.965 0.142 1.00 0.00 H new ATOM 0 HA GLU A 17 49.038 -3.443 -0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.767 -3.045 -2.645 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.777 -1.394 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU A 17 52.233 -1.771 -1.429 1.00 0.00 H new ATOM 0 HG3 GLU A 17 52.141 -3.268 -2.336 1.00 0.00 H new ATOM 261 N VAL A 19 51.996 -4.527 2.873 1.00 0.00 N ATOM 262 CA VAL A 19 51.485 -5.460 3.861 1.00 0.00 C ATOM 263 C VAL A 19 50.746 -6.596 3.168 1.00 0.00 C ATOM 264 O VAL A 19 50.775 -7.737 3.617 1.00 0.00 O ATOM 265 CB VAL A 19 50.532 -4.761 4.847 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.052 -5.731 5.913 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.214 -3.562 5.482 1.00 0.00 C ATOM 0 HA VAL A 19 52.334 -5.855 4.419 1.00 0.00 H new ATOM 0 HB VAL A 19 49.662 -4.410 4.292 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.380 -5.215 6.599 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.523 -6.558 5.440 1.00 0.00 H new ATOM 0 HG13 VAL A 19 50.908 -6.117 6.466 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.527 -3.078 6.177 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.102 -3.892 6.021 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.503 -2.854 4.705 1.00 0.00 H new ATOM 277 N ARG A 20 50.093 -6.274 2.058 1.00 0.00 N ATOM 278 CA ARG A 20 49.358 -7.274 1.298 1.00 0.00 C ATOM 279 C ARG A 20 50.321 -8.286 0.698 1.00 0.00 C ATOM 280 O ARG A 20 50.032 -9.480 0.658 1.00 0.00 O ATOM 281 CB ARG A 20 48.531 -6.613 0.191 1.00 0.00 C ATOM 282 CG ARG A 20 47.484 -5.641 0.712 1.00 0.00 C ATOM 283 CD ARG A 20 46.079 -6.062 0.309 1.00 0.00 C ATOM 284 NE ARG A 20 45.138 -4.946 0.359 1.00 0.00 N ATOM 285 CZ ARG A 20 45.052 -4.005 -0.579 1.00 0.00 C ATOM 286 NH1 ARG A 20 45.850 -4.042 -1.641 1.00 0.00 N ATOM 287 NH2 ARG A 20 44.166 -3.025 -0.457 1.00 0.00 N ATOM 0 H ARG A 20 50.058 -5.333 1.667 1.00 0.00 H new ATOM 0 HA ARG A 20 48.677 -7.790 1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.202 -6.083 -0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 20 48.036 -7.388 -0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.549 -5.583 1.798 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.690 -4.642 0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 20 46.099 -6.474 -0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 20 45.735 -6.857 0.971 1.00 0.00 H new ATOM 0 HE ARG A 20 44.510 -4.884 1.160 1.00 0.00 H new ATOM 0 HH11 ARG A 20 46.532 -4.794 -1.740 1.00 0.00 H new ATOM 0 HH12 ARG A 20 45.780 -3.319 -2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 20 43.550 -2.992 0.356 1.00 0.00 H new ATOM 0 HH22 ARG A 20 44.100 -2.304 -1.176 1.00 0.00 H new ATOM 301 N LEU A 21 51.476 -7.803 0.243 1.00 0.00 N ATOM 302 CA LEU A 21 52.482 -8.683 -0.344 1.00 0.00 C ATOM 303 C LEU A 21 53.476 -9.141 0.711 1.00 0.00 C ATOM 304 O LEU A 21 54.042 -10.228 0.615 1.00 0.00 O ATOM 305 CB LEU A 21 53.195 -7.972 -1.479 1.00 0.00 C ATOM 306 CG LEU A 21 52.256 -7.287 -2.458 1.00 0.00 C ATOM 307 CD1 LEU A 21 53.047 -6.488 -3.476 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.366 -8.306 -3.151 1.00 0.00 C ATOM 0 H LEU A 21 51.736 -6.817 0.269 1.00 0.00 H new ATOM 0 HA LEU A 21 51.983 -9.566 -0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.874 -7.229 -1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.807 -8.694 -2.021 1.00 0.00 H new ATOM 0 HG LEU A 21 51.617 -6.602 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.361 -6.003 -4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.640 -5.731 -2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.710 -7.155 -4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.701 -7.795 -3.848 1.00 0.00 H new ATOM 0 HD22 LEU A 21 51.985 -9.018 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.772 -8.837 -2.407 1.00 0.00 H new ATOM 320 N TYR A 22 53.658 -8.322 1.737 1.00 0.00 N ATOM 321 CA TYR A 22 54.540 -8.659 2.829 1.00 0.00 C ATOM 322 C TYR A 22 53.913 -9.800 3.581 1.00 0.00 C ATOM 323 O TYR A 22 54.536 -10.830 3.830 1.00 0.00 O ATOM 324 CB TYR A 22 54.711 -7.453 3.741 1.00 0.00 C ATOM 325 CG TYR A 22 55.180 -7.796 5.121 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.228 -8.675 5.322 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.558 -7.237 6.221 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.650 -8.991 6.598 1.00 0.00 C ATOM 329 CE2 TYR A 22 54.968 -7.542 7.495 1.00 0.00 C ATOM 330 CZ TYR A 22 56.018 -8.420 7.684 1.00 0.00 C ATOM 331 OH TYR A 22 56.433 -8.730 8.960 1.00 0.00 O ATOM 0 H TYR A 22 53.200 -7.415 1.830 1.00 0.00 H new ATOM 0 HA TYR A 22 55.525 -8.946 2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.424 -6.765 3.287 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.760 -6.926 3.812 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.722 -9.120 4.471 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.737 -6.550 6.076 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.469 -9.680 6.745 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.472 -7.098 8.346 1.00 0.00 H new ATOM 0 HH TYR A 22 55.885 -8.243 9.610 1.00 0.00 H new ATOM 341 N ILE A 23 52.643 -9.616 3.888 1.00 0.00 N ATOM 342 CA ILE A 23 51.888 -10.640 4.551 1.00 0.00 C ATOM 343 C ILE A 23 51.811 -11.841 3.618 1.00 0.00 C ATOM 344 O ILE A 23 51.806 -12.984 4.061 1.00 0.00 O ATOM 345 CB ILE A 23 50.480 -10.149 4.919 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.571 -9.017 5.946 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.646 -11.293 5.452 1.00 0.00 C ATOM 348 CD1 ILE A 23 50.961 -9.479 7.334 1.00 0.00 C ATOM 0 H ILE A 23 52.120 -8.764 3.685 1.00 0.00 H new ATOM 0 HA ILE A 23 52.381 -10.913 5.484 1.00 0.00 H new ATOM 0 HB ILE A 23 49.994 -9.764 4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.299 -8.283 5.600 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.608 -8.510 6.000 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.651 -10.929 5.708 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.564 -12.069 4.691 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.122 -11.706 6.341 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.004 -8.621 8.004 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.221 -10.190 7.702 1.00 0.00 H new ATOM 0 HD13 ILE A 23 51.939 -9.960 7.296 1.00 0.00 H new ATOM 360 N GLN A 24 51.811 -11.561 2.305 1.00 0.00 N ATOM 361 CA GLN A 24 51.807 -12.620 1.306 1.00 0.00 C ATOM 362 C GLN A 24 53.118 -13.377 1.427 1.00 0.00 C ATOM 363 O GLN A 24 53.145 -14.603 1.536 1.00 0.00 O ATOM 364 CB GLN A 24 51.668 -12.040 -0.100 1.00 0.00 C ATOM 365 CG GLN A 24 51.376 -13.083 -1.165 1.00 0.00 C ATOM 366 CD GLN A 24 49.970 -13.642 -1.064 1.00 0.00 C ATOM 367 OE1 GLN A 24 48.993 -12.949 -1.345 1.00 0.00 O ATOM 368 NE2 GLN A 24 49.862 -14.903 -0.661 1.00 0.00 N ATOM 0 H GLN A 24 51.814 -10.616 1.921 1.00 0.00 H new ATOM 0 HA GLN A 24 50.960 -13.285 1.475 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.868 -11.299 -0.100 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.588 -11.516 -0.360 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.517 -12.640 -2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 24 52.094 -13.898 -1.077 1.00 0.00 H new ATOM 0 HE21 GLN A 24 50.700 -15.441 -0.438 1.00 0.00 H new ATOM 0 HE22 GLN A 24 48.941 -15.334 -0.574 1.00 0.00 H new ATOM 377 N TRP A 25 54.205 -12.612 1.468 1.00 0.00 N ATOM 378 CA TRP A 25 55.537 -13.167 1.648 1.00 0.00 C ATOM 379 C TRP A 25 55.530 -14.035 2.897 1.00 0.00 C ATOM 380 O TRP A 25 56.265 -15.016 3.004 1.00 0.00 O ATOM 381 CB TRP A 25 56.548 -12.030 1.800 1.00 0.00 C ATOM 382 CG TRP A 25 57.903 -12.502 2.203 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.873 -12.989 1.386 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.432 -12.536 3.527 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.977 -13.334 2.123 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.734 -13.058 3.441 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.929 -12.173 4.777 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.540 -13.227 4.563 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.729 -12.340 5.886 1.00 0.00 C ATOM 390 CH2 TRP A 25 60.022 -12.861 5.773 1.00 0.00 C ATOM 0 H TRP A 25 54.185 -11.596 1.378 1.00 0.00 H new ATOM 0 HA TRP A 25 55.818 -13.769 0.784 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.624 -11.491 0.856 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.181 -11.322 2.543 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.787 -13.090 0.314 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.839 -13.732 1.749 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.932 -11.769 4.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.538 -13.632 4.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.351 -12.064 6.859 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.624 -12.977 6.662 1.00 0.00 H new ATOM 401 N LEU A 26 54.669 -13.652 3.837 1.00 0.00 N ATOM 402 CA LEU A 26 54.516 -14.364 5.091 1.00 0.00 C ATOM 403 C LEU A 26 53.502 -15.495 4.950 1.00 0.00 C ATOM 404 O LEU A 26 53.612 -16.523 5.619 1.00 0.00 O ATOM 405 CB LEU A 26 54.062 -13.396 6.189 1.00 0.00 C ATOM 406 CG LEU A 26 55.175 -12.670 6.949 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.641 -12.110 8.256 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.344 -13.600 7.219 1.00 0.00 C ATOM 0 H LEU A 26 54.060 -12.839 3.745 1.00 0.00 H new ATOM 0 HA LEU A 26 55.480 -14.794 5.362 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.410 -12.648 5.739 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.461 -13.951 6.909 1.00 0.00 H new ATOM 0 HG LEU A 26 55.529 -11.847 6.328 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.443 -11.596 8.786 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.835 -11.407 8.048 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.262 -12.925 8.873 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.121 -13.060 7.760 1.00 0.00 H new ATOM 0 HD22 LEU A 26 56.006 -14.445 7.818 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.746 -13.963 6.273 1.00 0.00 H new ATOM 420 N LYS A 27 52.511 -15.303 4.077 1.00 0.00 N ATOM 421 CA LYS A 27 51.482 -16.317 3.860 1.00 0.00 C ATOM 422 C LYS A 27 52.114 -17.684 3.622 1.00 0.00 C ATOM 423 O LYS A 27 51.523 -18.717 3.933 1.00 0.00 O ATOM 424 CB LYS A 27 50.593 -15.932 2.675 1.00 0.00 C ATOM 425 CG LYS A 27 49.240 -15.372 3.086 1.00 0.00 C ATOM 426 CD LYS A 27 48.151 -15.767 2.100 1.00 0.00 C ATOM 427 CE LYS A 27 46.846 -16.086 2.813 1.00 0.00 C ATOM 428 NZ LYS A 27 46.868 -17.442 3.431 1.00 0.00 N ATOM 0 H LYS A 27 52.401 -14.460 3.513 1.00 0.00 H new ATOM 0 HA LYS A 27 50.865 -16.373 4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 27 51.113 -15.192 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.438 -16.810 2.047 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.981 -15.736 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 27 49.299 -14.285 3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 27 47.990 -14.956 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 27 48.475 -16.635 1.526 1.00 0.00 H new ATOM 0 HE2 LYS A 27 46.662 -15.338 3.584 1.00 0.00 H new ATOM 0 HE3 LYS A 27 46.020 -16.023 2.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.961 -17.621 3.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 47.019 -18.158 2.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 47.640 -17.494 4.126 1.00 0.00 H new ATOM 442 N GLU A 28 53.324 -17.678 3.074 1.00 0.00 N ATOM 443 CA GLU A 28 54.045 -18.913 2.796 1.00 0.00 C ATOM 444 C GLU A 28 55.039 -19.225 3.914 1.00 0.00 C ATOM 445 O GLU A 28 55.404 -20.380 4.124 1.00 0.00 O ATOM 446 CB GLU A 28 54.781 -18.813 1.458 1.00 0.00 C ATOM 447 CG GLU A 28 54.009 -18.059 0.389 1.00 0.00 C ATOM 448 CD GLU A 28 54.093 -18.725 -0.971 1.00 0.00 C ATOM 449 OE1 GLU A 28 55.029 -19.523 -1.185 1.00 0.00 O ATOM 450 OE2 GLU A 28 53.221 -18.447 -1.823 1.00 0.00 O ATOM 0 H GLU A 28 53.826 -16.829 2.813 1.00 0.00 H new ATOM 0 HA GLU A 28 53.318 -19.723 2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.740 -18.319 1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 28 54.997 -19.818 1.096 1.00 0.00 H new ATOM 0 HG2 GLU A 28 52.964 -17.982 0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.396 -17.042 0.316 1.00 0.00 H new ATOM 457 N GLY A 29 55.482 -18.185 4.620 1.00 0.00 N ATOM 458 CA GLY A 29 56.434 -18.369 5.692 1.00 0.00 C ATOM 459 C GLY A 29 57.696 -17.569 5.457 1.00 0.00 C ATOM 460 O GLY A 29 58.753 -17.904 5.985 1.00 0.00 O ATOM 0 H GLY A 29 55.195 -17.219 4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.982 -18.068 6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.684 -19.426 5.781 1.00 0.00 H new ATOM 464 N GLY A 30 57.559 -16.501 4.659 1.00 0.00 N ATOM 465 CA GLY A 30 58.665 -15.613 4.333 1.00 0.00 C ATOM 466 C GLY A 30 60.034 -16.154 4.669 1.00 0.00 C ATOM 467 O GLY A 30 60.758 -16.641 3.800 1.00 0.00 O ATOM 0 H GLY A 30 56.675 -16.235 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.630 -15.389 3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.523 -14.670 4.861 1.00 0.00 H new ATOM 471 N PRO A 31 60.407 -16.066 5.941 1.00 0.00 N ATOM 472 CA PRO A 31 61.701 -16.533 6.432 1.00 0.00 C ATOM 473 C PRO A 31 61.761 -18.053 6.568 1.00 0.00 C ATOM 474 O PRO A 31 62.005 -18.579 7.653 1.00 0.00 O ATOM 475 CB PRO A 31 61.799 -15.865 7.802 1.00 0.00 C ATOM 476 CG PRO A 31 60.384 -15.709 8.246 1.00 0.00 C ATOM 477 CD PRO A 31 59.574 -15.491 7.005 1.00 0.00 C ATOM 0 HA PRO A 31 62.517 -16.284 5.754 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.369 -16.477 8.501 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.303 -14.901 7.738 1.00 0.00 H new ATOM 0 HG2 PRO A 31 60.045 -16.596 8.781 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.282 -14.866 8.930 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.605 -15.986 7.067 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.380 -14.432 6.834 1.00 0.00 H new ATOM 485 N SER A 32 61.535 -18.751 5.459 1.00 0.00 N ATOM 486 CA SER A 32 61.565 -20.208 5.457 1.00 0.00 C ATOM 487 C SER A 32 61.346 -20.755 4.050 1.00 0.00 C ATOM 488 O SER A 32 62.042 -21.672 3.614 1.00 0.00 O ATOM 489 CB SER A 32 60.499 -20.762 6.405 1.00 0.00 C ATOM 490 OG SER A 32 61.034 -21.777 7.237 1.00 0.00 O ATOM 0 H SER A 32 61.330 -18.331 4.552 1.00 0.00 H new ATOM 0 HA SER A 32 62.549 -20.527 5.802 1.00 0.00 H new ATOM 0 HB2 SER A 32 60.101 -19.955 7.020 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.666 -21.163 5.827 1.00 0.00 H new ATOM 0 HG SER A 32 60.334 -22.113 7.834 1.00 0.00 H new ATOM 496 N SER A 33 60.374 -20.186 3.343 1.00 0.00 N ATOM 497 CA SER A 33 60.063 -20.616 1.986 1.00 0.00 C ATOM 498 C SER A 33 61.282 -20.472 1.079 1.00 0.00 C ATOM 499 O SER A 33 61.600 -21.376 0.303 1.00 0.00 O ATOM 500 CB SER A 33 58.893 -19.799 1.426 1.00 0.00 C ATOM 501 OG SER A 33 57.772 -20.627 1.172 1.00 0.00 O ATOM 0 H SER A 33 59.789 -19.426 3.689 1.00 0.00 H new ATOM 0 HA SER A 33 59.779 -21.668 2.018 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.619 -19.017 2.134 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.199 -19.302 0.505 1.00 0.00 H new ATOM 0 HG SER A 33 57.098 -20.121 0.672 1.00 0.00 H new ATOM 507 N GLY A 34 61.959 -19.334 1.182 1.00 0.00 N ATOM 508 CA GLY A 34 63.136 -19.094 0.367 1.00 0.00 C ATOM 509 C GLY A 34 62.979 -17.883 -0.532 1.00 0.00 C ATOM 510 O GLY A 34 62.758 -18.019 -1.736 1.00 0.00 O ATOM 0 H GLY A 34 61.714 -18.573 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 34 64.001 -18.952 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 34 63.337 -19.974 -0.245 1.00 0.00 H new ATOM 514 N ARG A 35 63.094 -16.696 0.053 1.00 0.00 N ATOM 515 CA ARG A 35 62.965 -15.457 -0.703 1.00 0.00 C ATOM 516 C ARG A 35 63.248 -14.244 0.180 1.00 0.00 C ATOM 517 O ARG A 35 63.036 -14.284 1.392 1.00 0.00 O ATOM 518 CB ARG A 35 61.565 -15.347 -1.308 1.00 0.00 C ATOM 519 CG ARG A 35 60.454 -15.511 -0.289 1.00 0.00 C ATOM 520 CD ARG A 35 59.380 -16.472 -0.773 1.00 0.00 C ATOM 521 NE ARG A 35 58.324 -15.785 -1.517 1.00 0.00 N ATOM 522 CZ ARG A 35 58.281 -15.695 -2.846 1.00 0.00 C ATOM 523 NH1 ARG A 35 59.231 -16.247 -3.593 1.00 0.00 N ATOM 524 NH2 ARG A 35 57.283 -15.048 -3.433 1.00 0.00 N ATOM 0 H ARG A 35 63.276 -16.566 1.048 1.00 0.00 H new ATOM 0 HA ARG A 35 63.701 -15.475 -1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 35 61.462 -14.377 -1.793 1.00 0.00 H new ATOM 0 HB3 ARG A 35 61.452 -16.105 -2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 35 60.872 -15.876 0.649 1.00 0.00 H new ATOM 0 HG3 ARG A 35 60.005 -14.540 -0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 35 59.834 -17.233 -1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 35 58.944 -16.988 0.082 1.00 0.00 H new ATOM 0 HE ARG A 35 57.573 -15.347 -0.984 1.00 0.00 H new ATOM 0 HH11 ARG A 35 60.003 -16.746 -3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 35 59.188 -16.172 -4.609 1.00 0.00 H new ATOM 0 HH21 ARG A 35 56.550 -14.620 -2.867 1.00 0.00 H new ATOM 0 HH22 ARG A 35 57.249 -14.978 -4.450 1.00 0.00 H new ATOM 538 N PRO A 36 63.734 -13.145 -0.421 1.00 0.00 N ATOM 539 CA PRO A 36 64.049 -11.916 0.308 1.00 0.00 C ATOM 540 C PRO A 36 62.797 -11.101 0.628 1.00 0.00 C ATOM 541 O PRO A 36 62.199 -10.497 -0.263 1.00 0.00 O ATOM 542 CB PRO A 36 64.940 -11.159 -0.671 1.00 0.00 C ATOM 543 CG PRO A 36 64.444 -11.577 -2.009 1.00 0.00 C ATOM 544 CD PRO A 36 64.016 -13.014 -1.864 1.00 0.00 C ATOM 0 HA PRO A 36 64.516 -12.113 1.273 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.857 -10.081 -0.534 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.990 -11.418 -0.536 1.00 0.00 H new ATOM 0 HG2 PRO A 36 63.610 -10.952 -2.328 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.225 -11.477 -2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 36 63.135 -13.233 -2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.800 -13.701 -2.184 1.00 0.00 H new