USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 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= -0.258 K(o=-0.26,f=-1.6!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.976 X(o=-0.98,f=-0.93) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -53:sc= 0.441 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 53.850 7.814 0.157 1.00 0.00 N ATOM 110 CA ASP A 9 52.874 6.817 -0.268 1.00 0.00 C ATOM 111 C ASP A 9 53.480 5.432 -0.246 1.00 0.00 C ATOM 112 O ASP A 9 53.131 4.571 -1.052 1.00 0.00 O ATOM 113 CB ASP A 9 52.333 7.146 -1.661 1.00 0.00 C ATOM 114 CG ASP A 9 51.005 7.875 -1.607 1.00 0.00 C ATOM 115 OD1 ASP A 9 50.238 7.642 -0.650 1.00 0.00 O ATOM 116 OD2 ASP A 9 50.731 8.677 -2.524 1.00 0.00 O ATOM 0 HA ASP A 9 52.041 6.837 0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 9 53.059 7.759 -2.195 1.00 0.00 H new ATOM 0 HB3 ASP A 9 52.215 6.223 -2.229 1.00 0.00 H new ATOM 121 N LEU A 10 54.361 5.213 0.714 1.00 0.00 N ATOM 122 CA LEU A 10 54.979 3.919 0.882 1.00 0.00 C ATOM 123 C LEU A 10 54.643 3.361 2.248 1.00 0.00 C ATOM 124 O LEU A 10 55.170 2.330 2.664 1.00 0.00 O ATOM 125 CB LEU A 10 56.489 3.988 0.698 1.00 0.00 C ATOM 126 CG LEU A 10 57.205 5.127 1.436 1.00 0.00 C ATOM 127 CD1 LEU A 10 56.716 5.251 2.872 1.00 0.00 C ATOM 128 CD2 LEU A 10 58.708 4.902 1.412 1.00 0.00 C ATOM 0 H LEU A 10 54.662 5.918 1.387 1.00 0.00 H new ATOM 0 HA LEU A 10 54.584 3.256 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 10 56.919 3.042 1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 10 56.701 4.082 -0.367 1.00 0.00 H new ATOM 0 HG LEU A 10 56.973 6.059 0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 10 57.243 6.067 3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 10 55.645 5.456 2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 10 56.909 4.319 3.404 1.00 0.00 H new ATOM 0 HD21 LEU A 10 59.206 5.716 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 10 58.942 3.956 1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 10 59.055 4.872 0.379 1.00 0.00 H new ATOM 140 N SER A 11 53.757 4.059 2.938 1.00 0.00 N ATOM 141 CA SER A 11 53.329 3.661 4.256 1.00 0.00 C ATOM 142 C SER A 11 51.841 3.364 4.258 1.00 0.00 C ATOM 143 O SER A 11 51.357 2.529 5.022 1.00 0.00 O ATOM 144 CB SER A 11 53.640 4.768 5.252 1.00 0.00 C ATOM 145 OG SER A 11 53.035 4.516 6.507 1.00 0.00 O ATOM 0 H SER A 11 53.319 4.914 2.596 1.00 0.00 H new ATOM 0 HA SER A 11 53.865 2.757 4.545 1.00 0.00 H new ATOM 0 HB2 SER A 11 54.719 4.855 5.377 1.00 0.00 H new ATOM 0 HB3 SER A 11 53.287 5.722 4.861 1.00 0.00 H new ATOM 0 HG SER A 11 53.253 5.243 7.127 1.00 0.00 H new ATOM 150 N LYS A 12 51.124 4.073 3.406 1.00 0.00 N ATOM 151 CA LYS A 12 49.693 3.924 3.294 1.00 0.00 C ATOM 152 C LYS A 12 49.269 3.567 1.887 1.00 0.00 C ATOM 153 O LYS A 12 48.105 3.261 1.636 1.00 0.00 O ATOM 154 CB LYS A 12 49.047 5.232 3.664 1.00 0.00 C ATOM 155 CG LYS A 12 48.959 5.435 5.155 1.00 0.00 C ATOM 156 CD LYS A 12 49.245 6.875 5.548 1.00 0.00 C ATOM 157 CE LYS A 12 48.273 7.839 4.886 1.00 0.00 C ATOM 158 NZ LYS A 12 47.874 8.945 5.802 1.00 0.00 N ATOM 0 H LYS A 12 51.522 4.768 2.774 1.00 0.00 H new ATOM 0 HA LYS A 12 49.384 3.117 3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 12 49.615 6.051 3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 12 48.045 5.272 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 12 47.964 5.155 5.502 1.00 0.00 H new ATOM 0 HG3 LYS A 12 49.668 4.775 5.654 1.00 0.00 H new ATOM 0 HD2 LYS A 12 49.179 6.977 6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 12 50.265 7.134 5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 12 48.731 8.258 3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 12 47.384 7.295 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 47.211 9.579 5.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 47.414 8.548 6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 48.718 9.481 6.088 1.00 0.00 H new ATOM 172 N GLN A 13 50.203 3.650 0.967 1.00 0.00 N ATOM 173 CA GLN A 13 49.908 3.368 -0.427 1.00 0.00 C ATOM 174 C GLN A 13 50.800 2.279 -0.989 1.00 0.00 C ATOM 175 O GLN A 13 50.332 1.424 -1.742 1.00 0.00 O ATOM 176 CB GLN A 13 50.046 4.638 -1.248 1.00 0.00 C ATOM 177 CG GLN A 13 49.740 4.453 -2.726 1.00 0.00 C ATOM 178 CD GLN A 13 48.877 5.566 -3.287 1.00 0.00 C ATOM 179 OE1 GLN A 13 48.074 6.166 -2.571 1.00 0.00 O ATOM 180 NE2 GLN A 13 49.038 5.847 -4.575 1.00 0.00 N ATOM 0 H GLN A 13 51.172 3.909 1.154 1.00 0.00 H new ATOM 0 HA GLN A 13 48.882 3.005 -0.483 1.00 0.00 H new ATOM 0 HB2 GLN A 13 49.377 5.397 -0.841 1.00 0.00 H new ATOM 0 HB3 GLN A 13 51.062 5.019 -1.142 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.675 4.407 -3.284 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.235 3.498 -2.872 1.00 0.00 H new ATOM 0 HE21 GLN A 13 49.715 5.324 -5.130 1.00 0.00 H new ATOM 0 HE22 GLN A 13 48.485 6.586 -5.009 1.00 0.00 H new ATOM 189 N MET A 14 52.068 2.270 -0.600 1.00 0.00 N ATOM 190 CA MET A 14 52.954 1.216 -1.072 1.00 0.00 C ATOM 191 C MET A 14 53.114 0.212 0.050 1.00 0.00 C ATOM 192 O MET A 14 53.447 -0.951 -0.172 1.00 0.00 O ATOM 193 CB MET A 14 54.305 1.747 -1.573 1.00 0.00 C ATOM 194 CG MET A 14 55.499 1.264 -0.766 1.00 0.00 C ATOM 195 SD MET A 14 57.075 1.717 -1.515 1.00 0.00 S ATOM 196 CE MET A 14 58.028 0.227 -1.226 1.00 0.00 C ATOM 0 H MET A 14 52.496 2.957 0.021 1.00 0.00 H new ATOM 0 HA MET A 14 52.510 0.736 -1.944 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.438 1.448 -2.613 1.00 0.00 H new ATOM 0 HB3 MET A 14 54.284 2.837 -1.555 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.446 1.682 0.239 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.448 0.180 -0.664 1.00 0.00 H new ATOM 0 HE1 MET A 14 59.031 0.352 -1.634 1.00 0.00 H new ATOM 0 HE2 MET A 14 58.093 0.039 -0.154 1.00 0.00 H new ATOM 0 HE3 MET A 14 57.540 -0.617 -1.714 1.00 0.00 H new ATOM 206 N GLU A 15 52.804 0.663 1.260 1.00 0.00 N ATOM 207 CA GLU A 15 52.837 -0.204 2.402 1.00 0.00 C ATOM 208 C GLU A 15 51.461 -0.826 2.534 1.00 0.00 C ATOM 209 O GLU A 15 51.340 -2.001 2.877 1.00 0.00 O ATOM 210 CB GLU A 15 53.226 0.538 3.672 1.00 0.00 C ATOM 211 CG GLU A 15 54.573 0.099 4.230 1.00 0.00 C ATOM 212 CD GLU A 15 54.956 0.839 5.497 1.00 0.00 C ATOM 213 OE1 GLU A 15 54.157 0.828 6.456 1.00 0.00 O ATOM 214 OE2 GLU A 15 56.055 1.431 5.528 1.00 0.00 O ATOM 0 H GLU A 15 52.529 1.624 1.462 1.00 0.00 H new ATOM 0 HA GLU A 15 53.597 -0.972 2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.256 1.608 3.466 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.457 0.380 4.428 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.544 -0.971 4.435 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.343 0.259 3.475 1.00 0.00 H new ATOM 221 N GLU A 16 50.403 -0.052 2.203 1.00 0.00 N ATOM 222 CA GLU A 16 49.057 -0.606 2.245 1.00 0.00 C ATOM 223 C GLU A 16 49.055 -1.903 1.445 1.00 0.00 C ATOM 224 O GLU A 16 48.461 -2.906 1.842 1.00 0.00 O ATOM 225 CB GLU A 16 48.036 0.376 1.674 1.00 0.00 C ATOM 226 CG GLU A 16 46.993 0.803 2.692 1.00 0.00 C ATOM 227 CD GLU A 16 45.945 1.733 2.110 1.00 0.00 C ATOM 228 OE1 GLU A 16 45.934 1.916 0.876 1.00 0.00 O ATOM 229 OE2 GLU A 16 45.138 2.277 2.892 1.00 0.00 O ATOM 0 H GLU A 16 50.463 0.925 1.915 1.00 0.00 H new ATOM 0 HA GLU A 16 48.773 -0.798 3.280 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.557 1.259 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.537 -0.082 0.820 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.502 -0.083 3.095 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.489 1.299 3.526 1.00 0.00 H new ATOM 236 N GLU A 17 49.790 -1.869 0.335 1.00 0.00 N ATOM 237 CA GLU A 17 49.963 -3.020 -0.526 1.00 0.00 C ATOM 238 C GLU A 17 51.153 -3.824 -0.025 1.00 0.00 C ATOM 239 O GLU A 17 51.162 -5.053 -0.075 1.00 0.00 O ATOM 240 CB GLU A 17 50.198 -2.561 -1.964 1.00 0.00 C ATOM 241 CG GLU A 17 51.664 -2.372 -2.306 1.00 0.00 C ATOM 242 CD GLU A 17 51.876 -1.724 -3.662 1.00 0.00 C ATOM 243 OE1 GLU A 17 51.122 -0.785 -3.994 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.794 -2.156 -4.389 1.00 0.00 O ATOM 0 H GLU A 17 50.281 -1.035 0.013 1.00 0.00 H new ATOM 0 HA GLU A 17 49.068 -3.641 -0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.765 -3.293 -2.646 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.671 -1.621 -2.128 1.00 0.00 H new ATOM 0 HG2 GLU A 17 52.135 -1.758 -1.538 1.00 0.00 H new ATOM 0 HG3 GLU A 17 52.163 -3.341 -2.290 1.00 0.00 H new ATOM 261 N VAL A 19 52.043 -4.446 2.906 1.00 0.00 N ATOM 262 CA VAL A 19 51.557 -5.376 3.910 1.00 0.00 C ATOM 263 C VAL A 19 50.819 -6.518 3.229 1.00 0.00 C ATOM 264 O VAL A 19 50.892 -7.666 3.655 1.00 0.00 O ATOM 265 CB VAL A 19 50.607 -4.678 4.901 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.156 -5.641 5.987 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.282 -3.460 5.512 1.00 0.00 C ATOM 0 HA VAL A 19 52.414 -5.759 4.464 1.00 0.00 H new ATOM 0 HB VAL A 19 49.724 -4.348 4.354 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.486 -5.126 6.675 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.633 -6.482 5.533 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.026 -6.007 6.533 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.598 -2.977 6.210 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.182 -3.771 6.042 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.550 -2.758 4.722 1.00 0.00 H new ATOM 277 N ARG A 20 50.120 -6.190 2.147 1.00 0.00 N ATOM 278 CA ARG A 20 49.381 -7.189 1.394 1.00 0.00 C ATOM 279 C ARG A 20 50.343 -8.205 0.794 1.00 0.00 C ATOM 280 O ARG A 20 50.053 -9.401 0.760 1.00 0.00 O ATOM 281 CB ARG A 20 48.552 -6.530 0.289 1.00 0.00 C ATOM 282 CG ARG A 20 47.525 -5.538 0.810 1.00 0.00 C ATOM 283 CD ARG A 20 46.122 -6.125 0.801 1.00 0.00 C ATOM 284 NE ARG A 20 45.160 -5.255 1.472 1.00 0.00 N ATOM 285 CZ ARG A 20 43.844 -5.318 1.285 1.00 0.00 C ATOM 286 NH1 ARG A 20 43.329 -6.212 0.447 1.00 0.00 N ATOM 287 NH2 ARG A 20 43.041 -4.487 1.933 1.00 0.00 N ATOM 0 H ARG A 20 50.052 -5.243 1.775 1.00 0.00 H new ATOM 0 HA ARG A 20 48.700 -7.701 2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.223 -6.018 -0.401 1.00 0.00 H new ATOM 0 HB3 ARG A 20 48.040 -7.305 -0.281 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.789 -5.240 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.546 -4.636 0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 20 45.805 -6.290 -0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 20 46.133 -7.099 1.291 1.00 0.00 H new ATOM 0 HE ARG A 20 45.518 -4.557 2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 20 43.943 -6.853 -0.055 1.00 0.00 H new ATOM 0 HH12 ARG A 20 42.320 -6.257 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 20 43.431 -3.798 2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 20 42.032 -4.536 1.789 1.00 0.00 H new ATOM 301 N LEU A 21 51.499 -7.729 0.334 1.00 0.00 N ATOM 302 CA LEU A 21 52.500 -8.616 -0.250 1.00 0.00 C ATOM 303 C LEU A 21 53.493 -9.076 0.804 1.00 0.00 C ATOM 304 O LEU A 21 54.055 -10.163 0.707 1.00 0.00 O ATOM 305 CB LEU A 21 53.217 -7.927 -1.395 1.00 0.00 C ATOM 306 CG LEU A 21 52.279 -7.373 -2.454 1.00 0.00 C ATOM 307 CD1 LEU A 21 53.068 -6.708 -3.564 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.394 -8.477 -3.013 1.00 0.00 C ATOM 0 H LEU A 21 51.763 -6.744 0.354 1.00 0.00 H new ATOM 0 HA LEU A 21 51.990 -9.496 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.823 -7.113 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.902 -8.635 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 21 51.638 -6.623 -1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.381 -6.317 -4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.659 -5.890 -3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.732 -7.438 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.729 -8.062 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 21 52.017 -9.250 -3.462 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.801 -8.911 -2.208 1.00 0.00 H new ATOM 320 N TYR A 22 53.675 -8.257 1.829 1.00 0.00 N ATOM 321 CA TYR A 22 54.557 -8.597 2.922 1.00 0.00 C ATOM 322 C TYR A 22 53.913 -9.722 3.684 1.00 0.00 C ATOM 323 O TYR A 22 54.527 -10.750 3.966 1.00 0.00 O ATOM 324 CB TYR A 22 54.749 -7.389 3.821 1.00 0.00 C ATOM 325 CG TYR A 22 55.218 -7.724 5.201 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.263 -8.610 5.407 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.604 -7.156 6.298 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.685 -8.919 6.683 1.00 0.00 C ATOM 329 CE2 TYR A 22 55.014 -7.454 7.573 1.00 0.00 C ATOM 330 CZ TYR A 22 56.057 -8.338 7.767 1.00 0.00 C ATOM 331 OH TYR A 22 56.472 -8.640 9.043 1.00 0.00 O ATOM 0 H TYR A 22 53.219 -7.349 1.922 1.00 0.00 H new ATOM 0 HA TYR A 22 55.537 -8.901 2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.470 -6.715 3.357 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.806 -6.848 3.891 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.753 -9.064 4.558 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.787 -6.465 6.151 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.501 -9.610 6.833 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.523 -6.999 8.421 1.00 0.00 H new ATOM 0 HH TYR A 22 55.926 -8.146 9.690 1.00 0.00 H new ATOM 341 N ILE A 23 52.637 -9.529 3.963 1.00 0.00 N ATOM 342 CA ILE A 23 51.865 -10.537 4.631 1.00 0.00 C ATOM 343 C ILE A 23 51.755 -11.731 3.697 1.00 0.00 C ATOM 344 O ILE A 23 51.737 -12.877 4.139 1.00 0.00 O ATOM 345 CB ILE A 23 50.471 -10.014 5.013 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.592 -8.873 6.026 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.628 -11.139 5.572 1.00 0.00 C ATOM 348 CD1 ILE A 23 50.989 -9.325 7.415 1.00 0.00 C ATOM 0 H ILE A 23 52.121 -8.680 3.733 1.00 0.00 H new ATOM 0 HA ILE A 23 52.358 -10.824 5.560 1.00 0.00 H new ATOM 0 HB ILE A 23 49.981 -9.628 4.119 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.328 -8.155 5.664 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.638 -8.349 6.084 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.643 -10.757 5.839 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.522 -11.922 4.821 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.111 -11.549 6.459 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.054 -8.460 8.075 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.242 -10.019 7.799 1.00 0.00 H new ATOM 0 HD13 ILE A 23 51.958 -9.822 7.373 1.00 0.00 H new ATOM 360 N GLN A 24 51.744 -11.451 2.384 1.00 0.00 N ATOM 361 CA GLN A 24 51.711 -12.513 1.389 1.00 0.00 C ATOM 362 C GLN A 24 53.009 -13.291 1.499 1.00 0.00 C ATOM 363 O GLN A 24 53.018 -14.517 1.601 1.00 0.00 O ATOM 364 CB GLN A 24 51.570 -11.936 -0.017 1.00 0.00 C ATOM 365 CG GLN A 24 51.519 -12.994 -1.107 1.00 0.00 C ATOM 366 CD GLN A 24 52.896 -13.397 -1.591 1.00 0.00 C ATOM 367 OE1 GLN A 24 53.626 -12.591 -2.168 1.00 0.00 O ATOM 368 NE2 GLN A 24 53.261 -14.652 -1.357 1.00 0.00 N ATOM 0 H GLN A 24 51.757 -10.507 1.999 1.00 0.00 H new ATOM 0 HA GLN A 24 50.854 -13.162 1.569 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.663 -11.334 -0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.408 -11.266 -0.211 1.00 0.00 H new ATOM 0 HG2 GLN A 24 50.998 -13.874 -0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 24 50.938 -12.616 -1.948 1.00 0.00 H new ATOM 0 HE21 GLN A 24 52.624 -15.287 -0.875 1.00 0.00 H new ATOM 0 HE22 GLN A 24 54.178 -14.981 -1.659 1.00 0.00 H new ATOM 377 N TRP A 25 54.107 -12.540 1.537 1.00 0.00 N ATOM 378 CA TRP A 25 55.432 -13.109 1.706 1.00 0.00 C ATOM 379 C TRP A 25 55.423 -13.987 2.950 1.00 0.00 C ATOM 380 O TRP A 25 56.141 -14.982 3.038 1.00 0.00 O ATOM 381 CB TRP A 25 56.458 -11.985 1.865 1.00 0.00 C ATOM 382 CG TRP A 25 57.811 -12.477 2.247 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.768 -12.964 1.413 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.352 -12.533 3.564 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.875 -13.329 2.135 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.648 -13.068 3.459 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.868 -12.180 4.825 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.465 -13.260 4.570 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.678 -12.370 5.925 1.00 0.00 C ATOM 390 CH2 TRP A 25 59.964 -12.904 5.788 1.00 0.00 C ATOM 0 H TRP A 25 54.099 -11.524 1.451 1.00 0.00 H new ATOM 0 HA TRP A 25 55.701 -13.705 0.834 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.530 -11.432 0.928 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.106 -11.284 2.622 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.671 -13.051 0.341 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.729 -13.730 1.748 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.877 -11.766 4.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.457 -13.675 4.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.314 -12.103 6.906 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.575 -13.038 6.668 1.00 0.00 H new ATOM 401 N LEU A 26 54.582 -13.595 3.901 1.00 0.00 N ATOM 402 CA LEU A 26 54.430 -14.314 5.153 1.00 0.00 C ATOM 403 C LEU A 26 53.409 -15.440 5.006 1.00 0.00 C ATOM 404 O LEU A 26 53.519 -16.475 5.662 1.00 0.00 O ATOM 405 CB LEU A 26 53.982 -13.349 6.258 1.00 0.00 C ATOM 406 CG LEU A 26 55.099 -12.657 7.044 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.569 -12.154 8.375 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.271 -13.597 7.273 1.00 0.00 C ATOM 0 H LEU A 26 53.988 -12.769 3.822 1.00 0.00 H new ATOM 0 HA LEU A 26 55.393 -14.749 5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.353 -12.581 5.808 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.358 -13.900 6.962 1.00 0.00 H new ATOM 0 HG LEU A 26 55.451 -11.810 6.455 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.372 -11.664 8.925 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.762 -11.442 8.200 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.191 -12.994 8.957 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.049 -13.079 7.833 1.00 0.00 H new ATOM 0 HD22 LEU A 26 55.935 -14.467 7.838 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.671 -13.921 6.312 1.00 0.00 H new ATOM 420 N LYS A 27 52.411 -15.230 4.145 1.00 0.00 N ATOM 421 CA LYS A 27 51.375 -16.236 3.923 1.00 0.00 C ATOM 422 C LYS A 27 52.000 -17.605 3.677 1.00 0.00 C ATOM 423 O LYS A 27 51.440 -18.633 4.058 1.00 0.00 O ATOM 424 CB LYS A 27 50.491 -15.841 2.738 1.00 0.00 C ATOM 425 CG LYS A 27 49.085 -15.430 3.141 1.00 0.00 C ATOM 426 CD LYS A 27 48.266 -14.979 1.941 1.00 0.00 C ATOM 427 CE LYS A 27 48.172 -13.465 1.867 1.00 0.00 C ATOM 428 NZ LYS A 27 46.802 -13.011 1.501 1.00 0.00 N ATOM 0 H LYS A 27 52.300 -14.378 3.595 1.00 0.00 H new ATOM 0 HA LYS A 27 50.756 -16.292 4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 27 50.962 -15.017 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.431 -16.680 2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.586 -16.268 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 27 49.137 -14.622 3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 27 48.719 -15.361 1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 27 47.264 -15.404 2.003 1.00 0.00 H new ATOM 0 HE2 LYS A 27 48.451 -13.036 2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 27 48.886 -13.092 1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 46.780 -11.972 1.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 46.545 -13.399 0.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 46.123 -13.345 2.215 1.00 0.00 H new ATOM 442 N GLU A 28 53.165 -17.606 3.041 1.00 0.00 N ATOM 443 CA GLU A 28 53.874 -18.845 2.747 1.00 0.00 C ATOM 444 C GLU A 28 54.869 -19.183 3.854 1.00 0.00 C ATOM 445 O GLU A 28 55.209 -20.348 4.058 1.00 0.00 O ATOM 446 CB GLU A 28 54.604 -18.731 1.407 1.00 0.00 C ATOM 447 CG GLU A 28 55.429 -17.460 1.270 1.00 0.00 C ATOM 448 CD GLU A 28 56.654 -17.654 0.399 1.00 0.00 C ATOM 449 OE1 GLU A 28 56.545 -18.342 -0.638 1.00 0.00 O ATOM 450 OE2 GLU A 28 57.726 -17.117 0.754 1.00 0.00 O ATOM 0 H GLU A 28 53.639 -16.762 2.719 1.00 0.00 H new ATOM 0 HA GLU A 28 53.140 -19.649 2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.258 -19.594 1.284 1.00 0.00 H new ATOM 0 HB3 GLU A 28 53.873 -18.768 0.600 1.00 0.00 H new ATOM 0 HG2 GLU A 28 54.807 -16.671 0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 28 55.740 -17.124 2.259 1.00 0.00 H new ATOM 457 N GLY A 29 55.341 -18.158 4.563 1.00 0.00 N ATOM 458 CA GLY A 29 56.297 -18.372 5.628 1.00 0.00 C ATOM 459 C GLY A 29 57.566 -17.581 5.409 1.00 0.00 C ATOM 460 O GLY A 29 58.618 -17.930 5.941 1.00 0.00 O ATOM 0 H GLY A 29 55.075 -17.184 4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.850 -18.087 6.580 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.537 -19.433 5.694 1.00 0.00 H new ATOM 464 N GLY A 30 57.445 -16.506 4.619 1.00 0.00 N ATOM 465 CA GLY A 30 58.560 -15.625 4.307 1.00 0.00 C ATOM 466 C GLY A 30 59.925 -16.197 4.623 1.00 0.00 C ATOM 467 O GLY A 30 60.631 -16.685 3.739 1.00 0.00 O ATOM 0 H GLY A 30 56.566 -16.229 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.522 -15.375 3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.435 -14.693 4.859 1.00 0.00 H new ATOM 471 N PRO A 31 60.311 -16.130 5.890 1.00 0.00 N ATOM 472 CA PRO A 31 61.601 -16.625 6.364 1.00 0.00 C ATOM 473 C PRO A 31 61.632 -18.146 6.503 1.00 0.00 C ATOM 474 O PRO A 31 61.950 -18.675 7.567 1.00 0.00 O ATOM 475 CB PRO A 31 61.732 -15.959 7.733 1.00 0.00 C ATOM 476 CG PRO A 31 60.326 -15.775 8.197 1.00 0.00 C ATOM 477 CD PRO A 31 59.499 -15.552 6.968 1.00 0.00 C ATOM 0 HA PRO A 31 62.412 -16.395 5.673 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.299 -16.582 8.424 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.254 -15.005 7.662 1.00 0.00 H new ATOM 0 HG2 PRO A 31 59.980 -16.652 8.744 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.249 -14.926 8.876 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.528 -16.042 7.045 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.308 -14.492 6.801 1.00 0.00 H new ATOM 485 N SER A 32 61.302 -18.843 5.420 1.00 0.00 N ATOM 486 CA SER A 32 61.295 -20.302 5.422 1.00 0.00 C ATOM 487 C SER A 32 60.937 -20.850 4.043 1.00 0.00 C ATOM 488 O SER A 32 60.246 -21.862 3.927 1.00 0.00 O ATOM 489 CB SER A 32 60.304 -20.829 6.463 1.00 0.00 C ATOM 490 OG SER A 32 60.454 -22.225 6.650 1.00 0.00 O ATOM 0 H SER A 32 61.036 -18.421 4.530 1.00 0.00 H new ATOM 0 HA SER A 32 62.298 -20.641 5.679 1.00 0.00 H new ATOM 0 HB2 SER A 32 60.459 -20.313 7.411 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.285 -20.609 6.144 1.00 0.00 H new ATOM 0 HG SER A 32 60.394 -22.679 5.784 1.00 0.00 H new ATOM 496 N SER A 33 61.408 -20.173 3.001 1.00 0.00 N ATOM 497 CA SER A 33 61.135 -20.593 1.631 1.00 0.00 C ATOM 498 C SER A 33 62.091 -19.920 0.649 1.00 0.00 C ATOM 499 O SER A 33 61.742 -19.690 -0.510 1.00 0.00 O ATOM 500 CB SER A 33 59.687 -20.269 1.257 1.00 0.00 C ATOM 501 OG SER A 33 59.172 -21.223 0.345 1.00 0.00 O ATOM 0 H SER A 33 61.980 -19.332 3.079 1.00 0.00 H new ATOM 0 HA SER A 33 61.287 -21.671 1.572 1.00 0.00 H new ATOM 0 HB2 SER A 33 59.071 -20.251 2.156 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.636 -19.274 0.815 1.00 0.00 H new ATOM 0 HG SER A 33 58.245 -20.996 0.122 1.00 0.00 H new ATOM 507 N GLY A 34 63.295 -19.605 1.117 1.00 0.00 N ATOM 508 CA GLY A 34 64.279 -18.959 0.265 1.00 0.00 C ATOM 509 C GLY A 34 63.718 -17.753 -0.463 1.00 0.00 C ATOM 510 O GLY A 34 64.029 -17.522 -1.632 1.00 0.00 O ATOM 0 H GLY A 34 63.607 -19.785 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 34 65.131 -18.649 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 34 64.651 -19.679 -0.464 1.00 0.00 H new ATOM 514 N ARG A 35 62.884 -16.983 0.229 1.00 0.00 N ATOM 515 CA ARG A 35 62.272 -15.797 -0.356 1.00 0.00 C ATOM 516 C ARG A 35 62.718 -14.534 0.380 1.00 0.00 C ATOM 517 O ARG A 35 62.616 -14.455 1.604 1.00 0.00 O ATOM 518 CB ARG A 35 60.747 -15.914 -0.308 1.00 0.00 C ATOM 519 CG ARG A 35 60.052 -15.373 -1.546 1.00 0.00 C ATOM 520 CD ARG A 35 59.745 -16.482 -2.539 1.00 0.00 C ATOM 521 NE ARG A 35 59.434 -15.958 -3.867 1.00 0.00 N ATOM 522 CZ ARG A 35 58.795 -16.652 -4.807 1.00 0.00 C ATOM 523 NH1 ARG A 35 58.400 -17.896 -4.570 1.00 0.00 N ATOM 524 NH2 ARG A 35 58.553 -16.101 -5.986 1.00 0.00 N ATOM 0 H ARG A 35 62.617 -17.160 1.197 1.00 0.00 H new ATOM 0 HA ARG A 35 62.595 -15.724 -1.394 1.00 0.00 H new ATOM 0 HB2 ARG A 35 60.476 -16.962 -0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 35 60.378 -15.379 0.567 1.00 0.00 H new ATOM 0 HG2 ARG A 35 59.127 -14.875 -1.257 1.00 0.00 H new ATOM 0 HG3 ARG A 35 60.684 -14.622 -2.021 1.00 0.00 H new ATOM 0 HD2 ARG A 35 60.600 -17.155 -2.606 1.00 0.00 H new ATOM 0 HD3 ARG A 35 58.903 -17.071 -2.176 1.00 0.00 H new ATOM 0 HE ARG A 35 59.723 -15.005 -4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 35 58.585 -18.326 -3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 35 57.911 -18.422 -5.294 1.00 0.00 H new ATOM 0 HH21 ARG A 35 58.856 -15.145 -6.174 1.00 0.00 H new ATOM 0 HH22 ARG A 35 58.064 -16.632 -6.706 1.00 0.00 H new ATOM 538 N PRO A 36 63.213 -13.520 -0.356 1.00 0.00 N ATOM 539 CA PRO A 36 63.663 -12.261 0.243 1.00 0.00 C ATOM 540 C PRO A 36 62.490 -11.363 0.630 1.00 0.00 C ATOM 541 O PRO A 36 61.834 -10.784 -0.235 1.00 0.00 O ATOM 542 CB PRO A 36 64.475 -11.621 -0.879 1.00 0.00 C ATOM 543 CG PRO A 36 63.823 -12.111 -2.121 1.00 0.00 C ATOM 544 CD PRO A 36 63.368 -13.514 -1.823 1.00 0.00 C ATOM 0 HA PRO A 36 64.225 -12.414 1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.451 -10.533 -0.818 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.522 -11.920 -0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 36 62.980 -11.477 -2.396 1.00 0.00 H new ATOM 0 HG3 PRO A 36 64.519 -12.096 -2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 36 62.430 -13.748 -2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.099 -14.252 -2.153 1.00 0.00 H new