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= -0.3 K(o=-0.3,f=-2.9!) 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= -1.67 X(o=-1.7,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -47:sc= 0.426 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 53.641 7.886 1.208 1.00 0.00 N ATOM 110 CA ASP A 9 52.856 6.961 0.392 1.00 0.00 C ATOM 111 C ASP A 9 53.528 5.613 0.251 1.00 0.00 C ATOM 112 O ASP A 9 53.232 4.858 -0.672 1.00 0.00 O ATOM 113 CB ASP A 9 52.574 7.559 -0.986 1.00 0.00 C ATOM 114 CG ASP A 9 52.021 8.970 -0.902 1.00 0.00 C ATOM 115 OD1 ASP A 9 50.792 9.117 -0.731 1.00 0.00 O ATOM 116 OD2 ASP A 9 52.816 9.927 -1.009 1.00 0.00 O ATOM 0 HA ASP A 9 51.910 6.803 0.910 1.00 0.00 H new ATOM 0 HB2 ASP A 9 53.494 7.566 -1.571 1.00 0.00 H new ATOM 0 HB3 ASP A 9 51.864 6.924 -1.516 1.00 0.00 H new ATOM 121 N LEU A 10 54.382 5.287 1.201 1.00 0.00 N ATOM 122 CA LEU A 10 55.031 3.992 1.204 1.00 0.00 C ATOM 123 C LEU A 10 54.832 3.329 2.549 1.00 0.00 C ATOM 124 O LEU A 10 55.489 2.344 2.887 1.00 0.00 O ATOM 125 CB LEU A 10 56.509 4.085 0.858 1.00 0.00 C ATOM 126 CG LEU A 10 57.292 5.202 1.553 1.00 0.00 C ATOM 127 CD1 LEU A 10 56.905 6.558 0.985 1.00 0.00 C ATOM 128 CD2 LEU A 10 57.064 5.167 3.057 1.00 0.00 C ATOM 0 H LEU A 10 54.641 5.897 1.976 1.00 0.00 H new ATOM 0 HA LEU A 10 54.569 3.383 0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 10 56.980 3.133 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 10 56.602 4.220 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 10 58.354 5.040 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 10 57.472 7.340 1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 57.127 6.582 -0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 10 55.839 6.726 1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 10 57.630 5.970 3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 10 56.003 5.299 3.267 1.00 0.00 H new ATOM 0 HD23 LEU A 10 57.396 4.207 3.453 1.00 0.00 H new ATOM 140 N SER A 11 53.896 3.883 3.303 1.00 0.00 N ATOM 141 CA SER A 11 53.555 3.376 4.609 1.00 0.00 C ATOM 142 C SER A 11 52.065 3.079 4.665 1.00 0.00 C ATOM 143 O SER A 11 51.616 2.190 5.390 1.00 0.00 O ATOM 144 CB SER A 11 53.930 4.394 5.679 1.00 0.00 C ATOM 145 OG SER A 11 53.248 4.135 6.895 1.00 0.00 O ATOM 0 H SER A 11 53.354 4.699 3.020 1.00 0.00 H new ATOM 0 HA SER A 11 54.110 2.456 4.795 1.00 0.00 H new ATOM 0 HB2 SER A 11 55.006 4.366 5.850 1.00 0.00 H new ATOM 0 HB3 SER A 11 53.688 5.398 5.330 1.00 0.00 H new ATOM 0 HG SER A 11 53.508 4.802 7.564 1.00 0.00 H new ATOM 150 N LYS A 12 51.309 3.852 3.900 1.00 0.00 N ATOM 151 CA LYS A 12 49.873 3.724 3.842 1.00 0.00 C ATOM 152 C LYS A 12 49.382 3.529 2.423 1.00 0.00 C ATOM 153 O LYS A 12 48.212 3.228 2.194 1.00 0.00 O ATOM 154 CB LYS A 12 49.262 4.986 4.383 1.00 0.00 C ATOM 155 CG LYS A 12 49.262 5.024 5.887 1.00 0.00 C ATOM 156 CD LYS A 12 49.674 6.389 6.412 1.00 0.00 C ATOM 157 CE LYS A 12 48.579 7.423 6.202 1.00 0.00 C ATOM 158 NZ LYS A 12 48.640 8.510 7.217 1.00 0.00 N ATOM 0 H LYS A 12 51.683 4.588 3.301 1.00 0.00 H new ATOM 0 HA LYS A 12 49.584 2.851 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 12 49.812 5.846 4.001 1.00 0.00 H new ATOM 0 HB3 LYS A 12 48.238 5.075 4.020 1.00 0.00 H new ATOM 0 HG2 LYS A 12 48.267 4.776 6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 12 49.944 4.265 6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 12 49.907 6.316 7.474 1.00 0.00 H new ATOM 0 HD3 LYS A 12 50.584 6.714 5.908 1.00 0.00 H new ATOM 0 HE2 LYS A 12 48.672 7.852 5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 12 47.605 6.936 6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 47.877 9.194 7.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 48.526 8.104 8.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 49.559 8.992 7.154 1.00 0.00 H new ATOM 172 N GLN A 13 50.270 3.741 1.476 1.00 0.00 N ATOM 173 CA GLN A 13 49.915 3.620 0.074 1.00 0.00 C ATOM 174 C GLN A 13 50.748 2.570 -0.629 1.00 0.00 C ATOM 175 O GLN A 13 50.227 1.799 -1.435 1.00 0.00 O ATOM 176 CB GLN A 13 50.079 4.964 -0.615 1.00 0.00 C ATOM 177 CG GLN A 13 49.674 4.957 -2.080 1.00 0.00 C ATOM 178 CD GLN A 13 48.905 6.203 -2.478 1.00 0.00 C ATOM 179 OE1 GLN A 13 48.587 7.045 -1.638 1.00 0.00 O ATOM 180 NE2 GLN A 13 48.602 6.324 -3.764 1.00 0.00 N ATOM 0 H GLN A 13 51.242 3.998 1.648 1.00 0.00 H new ATOM 0 HA GLN A 13 48.873 3.304 0.019 1.00 0.00 H new ATOM 0 HB2 GLN A 13 49.482 5.708 -0.087 1.00 0.00 H new ATOM 0 HB3 GLN A 13 51.120 5.277 -0.537 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.567 4.872 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.062 4.077 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 13 48.886 5.601 -4.425 1.00 0.00 H new ATOM 0 HE22 GLN A 13 48.085 7.140 -4.092 1.00 0.00 H new ATOM 189 N MET A 14 52.031 2.496 -0.298 1.00 0.00 N ATOM 190 CA MET A 14 52.872 1.474 -0.901 1.00 0.00 C ATOM 191 C MET A 14 53.063 0.376 0.123 1.00 0.00 C ATOM 192 O MET A 14 53.354 -0.770 -0.214 1.00 0.00 O ATOM 193 CB MET A 14 54.212 2.028 -1.405 1.00 0.00 C ATOM 194 CG MET A 14 55.422 1.442 -0.704 1.00 0.00 C ATOM 195 SD MET A 14 56.978 1.912 -1.483 1.00 0.00 S ATOM 196 CE MET A 14 57.243 0.518 -2.577 1.00 0.00 C ATOM 0 H MET A 14 52.500 3.113 0.365 1.00 0.00 H new ATOM 0 HA MET A 14 52.381 1.080 -1.791 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.295 1.834 -2.474 1.00 0.00 H new ATOM 0 HB3 MET A 14 54.218 3.110 -1.276 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.428 1.770 0.335 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.340 0.355 -0.695 1.00 0.00 H new ATOM 0 HE1 MET A 14 58.171 0.661 -3.131 1.00 0.00 H new ATOM 0 HE2 MET A 14 57.309 -0.398 -1.990 1.00 0.00 H new ATOM 0 HE3 MET A 14 56.411 0.441 -3.277 1.00 0.00 H new ATOM 206 N GLU A 15 52.836 0.729 1.383 1.00 0.00 N ATOM 207 CA GLU A 15 52.911 -0.231 2.444 1.00 0.00 C ATOM 208 C GLU A 15 51.538 -0.861 2.582 1.00 0.00 C ATOM 209 O GLU A 15 51.422 -2.055 2.851 1.00 0.00 O ATOM 210 CB GLU A 15 53.347 0.407 3.752 1.00 0.00 C ATOM 211 CG GLU A 15 54.565 -0.261 4.368 1.00 0.00 C ATOM 212 CD GLU A 15 54.954 0.346 5.702 1.00 0.00 C ATOM 213 OE1 GLU A 15 54.051 0.592 6.530 1.00 0.00 O ATOM 214 OE2 GLU A 15 56.162 0.575 5.921 1.00 0.00 O ATOM 0 H GLU A 15 52.600 1.676 1.681 1.00 0.00 H new ATOM 0 HA GLU A 15 53.661 -0.986 2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.567 1.460 3.579 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.521 0.366 4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.362 -1.324 4.502 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.405 -0.181 3.678 1.00 0.00 H new ATOM 221 N GLU A 16 50.477 -0.056 2.350 1.00 0.00 N ATOM 222 CA GLU A 16 49.123 -0.595 2.408 1.00 0.00 C ATOM 223 C GLU A 16 49.074 -1.860 1.561 1.00 0.00 C ATOM 224 O GLU A 16 48.456 -2.859 1.930 1.00 0.00 O ATOM 225 CB GLU A 16 48.105 0.427 1.905 1.00 0.00 C ATOM 226 CG GLU A 16 47.060 0.786 2.947 1.00 0.00 C ATOM 227 CD GLU A 16 45.986 1.712 2.410 1.00 0.00 C ATOM 228 OE1 GLU A 16 45.871 1.833 1.171 1.00 0.00 O ATOM 229 OE2 GLU A 16 45.258 2.315 3.226 1.00 0.00 O ATOM 0 H GLU A 16 50.539 0.938 2.128 1.00 0.00 H new ATOM 0 HA GLU A 16 48.866 -0.827 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.629 1.332 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.607 0.030 1.020 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.594 -0.127 3.317 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.550 1.260 3.797 1.00 0.00 H new ATOM 236 N GLU A 17 49.795 -1.804 0.445 1.00 0.00 N ATOM 237 CA GLU A 17 49.925 -2.925 -0.464 1.00 0.00 C ATOM 238 C GLU A 17 51.110 -3.774 -0.024 1.00 0.00 C ATOM 239 O GLU A 17 51.084 -5.002 -0.111 1.00 0.00 O ATOM 240 CB GLU A 17 50.137 -2.414 -1.886 1.00 0.00 C ATOM 241 CG GLU A 17 51.600 -2.223 -2.242 1.00 0.00 C ATOM 242 CD GLU A 17 51.803 -1.418 -3.510 1.00 0.00 C ATOM 243 OE1 GLU A 17 50.977 -0.520 -3.782 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.785 -1.687 -4.233 1.00 0.00 O ATOM 0 H GLU A 17 50.306 -0.972 0.149 1.00 0.00 H new ATOM 0 HA GLU A 17 49.018 -3.529 -0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.688 -3.116 -2.588 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.614 -1.465 -2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 17 52.106 -1.723 -1.416 1.00 0.00 H new ATOM 0 HG3 GLU A 17 52.070 -3.200 -2.360 1.00 0.00 H new ATOM 261 N VAL A 19 52.062 -4.501 2.839 1.00 0.00 N ATOM 262 CA VAL A 19 51.592 -5.436 3.845 1.00 0.00 C ATOM 263 C VAL A 19 50.831 -6.569 3.174 1.00 0.00 C ATOM 264 O VAL A 19 50.868 -7.713 3.622 1.00 0.00 O ATOM 265 CB VAL A 19 50.677 -4.741 4.870 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.241 -5.710 5.954 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.382 -3.542 5.478 1.00 0.00 C ATOM 0 HA VAL A 19 52.460 -5.831 4.373 1.00 0.00 H new ATOM 0 HB VAL A 19 49.784 -4.394 4.350 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.596 -5.194 6.665 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.695 -6.539 5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.119 -6.094 6.473 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.723 -3.060 6.201 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.292 -3.871 5.979 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.637 -2.832 4.691 1.00 0.00 H new ATOM 277 N ARG A 20 50.149 -6.245 2.080 1.00 0.00 N ATOM 278 CA ARG A 20 49.394 -7.242 1.340 1.00 0.00 C ATOM 279 C ARG A 20 50.340 -8.260 0.727 1.00 0.00 C ATOM 280 O ARG A 20 50.045 -9.452 0.693 1.00 0.00 O ATOM 281 CB ARG A 20 48.544 -6.584 0.248 1.00 0.00 C ATOM 282 CG ARG A 20 47.485 -5.637 0.789 1.00 0.00 C ATOM 283 CD ARG A 20 46.188 -5.739 0.002 1.00 0.00 C ATOM 284 NE ARG A 20 45.606 -4.427 -0.266 1.00 0.00 N ATOM 285 CZ ARG A 20 44.662 -4.206 -1.177 1.00 0.00 C ATOM 286 NH1 ARG A 20 44.191 -5.206 -1.911 1.00 0.00 N ATOM 287 NH2 ARG A 20 44.186 -2.980 -1.357 1.00 0.00 N ATOM 0 H ARG A 20 50.105 -5.303 1.690 1.00 0.00 H new ATOM 0 HA ARG A 20 48.723 -7.750 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.199 -6.035 -0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 20 48.057 -7.362 -0.340 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.294 -5.865 1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.857 -4.613 0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 20 46.376 -6.252 -0.941 1.00 0.00 H new ATOM 0 HD3 ARG A 20 45.473 -6.346 0.558 1.00 0.00 H new ATOM 0 HE ARG A 20 45.943 -3.633 0.278 1.00 0.00 H new ATOM 0 HH11 ARG A 20 44.553 -6.150 -1.778 1.00 0.00 H new ATOM 0 HH12 ARG A 20 43.467 -5.030 -2.608 1.00 0.00 H new ATOM 0 HH21 ARG A 20 44.544 -2.207 -0.797 1.00 0.00 H new ATOM 0 HH22 ARG A 20 43.462 -2.811 -2.056 1.00 0.00 H new ATOM 301 N LEU A 21 51.492 -7.784 0.253 1.00 0.00 N ATOM 302 CA LEU A 21 52.482 -8.673 -0.343 1.00 0.00 C ATOM 303 C LEU A 21 53.480 -9.142 0.702 1.00 0.00 C ATOM 304 O LEU A 21 54.029 -10.237 0.605 1.00 0.00 O ATOM 305 CB LEU A 21 53.198 -7.972 -1.484 1.00 0.00 C ATOM 306 CG LEU A 21 52.261 -7.294 -2.468 1.00 0.00 C ATOM 307 CD1 LEU A 21 53.051 -6.501 -3.490 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.370 -8.319 -3.155 1.00 0.00 C ATOM 0 H LEU A 21 51.758 -6.799 0.271 1.00 0.00 H new ATOM 0 HA LEU A 21 51.966 -9.548 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.878 -7.227 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.809 -8.699 -2.019 1.00 0.00 H new ATOM 0 HG LEU A 21 51.622 -6.604 -1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.365 -6.021 -4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.643 -5.740 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.715 -7.171 -4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.706 -7.813 -3.856 1.00 0.00 H new ATOM 0 HD22 LEU A 21 51.989 -9.036 -3.695 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.776 -8.844 -2.407 1.00 0.00 H new ATOM 320 N TYR A 22 53.682 -8.321 1.723 1.00 0.00 N ATOM 321 CA TYR A 22 54.569 -8.668 2.808 1.00 0.00 C ATOM 322 C TYR A 22 53.938 -9.801 3.567 1.00 0.00 C ATOM 323 O TYR A 22 54.552 -10.837 3.817 1.00 0.00 O ATOM 324 CB TYR A 22 54.763 -7.464 3.715 1.00 0.00 C ATOM 325 CG TYR A 22 55.243 -7.806 5.090 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.283 -8.699 5.282 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.646 -7.235 6.193 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.717 -9.014 6.552 1.00 0.00 C ATOM 329 CE2 TYR A 22 55.066 -7.538 7.465 1.00 0.00 C ATOM 330 CZ TYR A 22 56.105 -8.430 7.645 1.00 0.00 C ATOM 331 OH TYR A 22 56.532 -8.738 8.917 1.00 0.00 O ATOM 0 H TYR A 22 53.238 -7.407 1.816 1.00 0.00 H new ATOM 0 HA TYR A 22 55.546 -8.968 2.430 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.478 -6.784 3.251 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.818 -6.927 3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.760 -9.154 4.427 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.834 -6.537 6.055 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.529 -9.712 6.692 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.587 -7.082 8.319 1.00 0.00 H new ATOM 0 HH TYR A 22 55.997 -8.241 9.571 1.00 0.00 H new ATOM 341 N ILE A 23 52.671 -9.607 3.882 1.00 0.00 N ATOM 342 CA ILE A 23 51.911 -10.622 4.556 1.00 0.00 C ATOM 343 C ILE A 23 51.809 -11.822 3.624 1.00 0.00 C ATOM 344 O ILE A 23 51.785 -12.966 4.069 1.00 0.00 O ATOM 345 CB ILE A 23 50.515 -10.113 4.942 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.633 -8.970 5.955 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.681 -11.243 5.503 1.00 0.00 C ATOM 348 CD1 ILE A 23 51.017 -9.419 7.347 1.00 0.00 C ATOM 0 H ILE A 23 52.153 -8.752 3.678 1.00 0.00 H new ATOM 0 HA ILE A 23 52.411 -10.902 5.483 1.00 0.00 H new ATOM 0 HB ILE A 23 50.018 -9.733 4.050 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.375 -8.256 5.597 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.681 -8.442 6.004 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.694 -10.868 5.772 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.579 -12.027 4.753 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.169 -11.650 6.389 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.080 -8.552 8.005 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.264 -10.109 7.727 1.00 0.00 H new ATOM 0 HD13 ILE A 23 51.984 -9.920 7.314 1.00 0.00 H new ATOM 360 N GLN A 24 51.807 -11.545 2.311 1.00 0.00 N ATOM 361 CA GLN A 24 51.779 -12.607 1.315 1.00 0.00 C ATOM 362 C GLN A 24 53.079 -13.384 1.430 1.00 0.00 C ATOM 363 O GLN A 24 53.087 -14.608 1.558 1.00 0.00 O ATOM 364 CB GLN A 24 51.642 -12.031 -0.093 1.00 0.00 C ATOM 365 CG GLN A 24 51.346 -13.077 -1.154 1.00 0.00 C ATOM 366 CD GLN A 24 49.954 -13.661 -1.026 1.00 0.00 C ATOM 367 OE1 GLN A 24 48.965 -12.932 -0.949 1.00 0.00 O ATOM 368 NE2 GLN A 24 49.866 -14.986 -1.003 1.00 0.00 N ATOM 0 H GLN A 24 51.824 -10.601 1.925 1.00 0.00 H new ATOM 0 HA GLN A 24 50.922 -13.256 1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.845 -11.287 -0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.564 -11.511 -0.355 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.458 -12.629 -2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 24 52.080 -13.879 -1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 24 50.710 -15.554 -1.069 1.00 0.00 H new ATOM 0 HE22 GLN A 24 48.954 -15.435 -0.919 1.00 0.00 H new ATOM 377 N TRP A 25 54.180 -12.634 1.447 1.00 0.00 N ATOM 378 CA TRP A 25 55.506 -13.204 1.618 1.00 0.00 C ATOM 379 C TRP A 25 55.502 -14.064 2.874 1.00 0.00 C ATOM 380 O TRP A 25 56.227 -15.054 2.977 1.00 0.00 O ATOM 381 CB TRP A 25 56.529 -12.076 1.754 1.00 0.00 C ATOM 382 CG TRP A 25 57.879 -12.554 2.164 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.840 -13.067 1.354 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.410 -12.568 3.486 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.942 -13.409 2.093 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.706 -13.105 3.408 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.916 -12.176 4.730 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.514 -13.261 4.529 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.718 -12.331 5.842 1.00 0.00 C ATOM 390 CH2 TRP A 25 60.005 -12.867 5.734 1.00 0.00 C ATOM 0 H TRP A 25 54.173 -11.619 1.343 1.00 0.00 H new ATOM 0 HA TRP A 25 55.772 -13.816 0.756 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.610 -11.551 0.802 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.169 -11.354 2.486 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.749 -13.188 0.285 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.798 -13.822 1.724 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.924 -11.759 4.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.507 -13.678 4.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.346 -12.034 6.811 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.610 -12.972 6.623 1.00 0.00 H new ATOM 401 N LEU A 26 54.658 -13.663 3.820 1.00 0.00 N ATOM 402 CA LEU A 26 54.512 -14.367 5.082 1.00 0.00 C ATOM 403 C LEU A 26 53.486 -15.489 4.957 1.00 0.00 C ATOM 404 O LEU A 26 53.592 -16.512 5.632 1.00 0.00 O ATOM 405 CB LEU A 26 54.080 -13.388 6.180 1.00 0.00 C ATOM 406 CG LEU A 26 55.212 -12.663 6.914 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.698 -12.071 8.215 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.370 -13.605 7.191 1.00 0.00 C ATOM 0 H LEU A 26 54.059 -12.842 3.730 1.00 0.00 H new ATOM 0 HA LEU A 26 55.475 -14.804 5.347 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.424 -12.640 5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.488 -13.934 6.915 1.00 0.00 H new ATOM 0 HG LEU A 26 55.572 -11.858 6.274 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.512 -11.558 8.728 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.899 -11.361 8.001 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.314 -12.869 8.851 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.161 -13.066 7.713 1.00 0.00 H new ATOM 0 HD22 LEU A 26 56.025 -14.433 7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.757 -13.993 6.249 1.00 0.00 H new ATOM 420 N LYS A 27 52.492 -15.295 4.089 1.00 0.00 N ATOM 421 CA LYS A 27 51.453 -16.302 3.886 1.00 0.00 C ATOM 422 C LYS A 27 52.075 -17.679 3.670 1.00 0.00 C ATOM 423 O LYS A 27 51.487 -18.702 4.020 1.00 0.00 O ATOM 424 CB LYS A 27 50.572 -15.931 2.691 1.00 0.00 C ATOM 425 CG LYS A 27 49.146 -15.570 3.076 1.00 0.00 C ATOM 426 CD LYS A 27 48.578 -14.494 2.165 1.00 0.00 C ATOM 427 CE LYS A 27 47.110 -14.746 1.854 1.00 0.00 C ATOM 428 NZ LYS A 27 46.340 -13.475 1.751 1.00 0.00 N ATOM 0 H LYS A 27 52.386 -14.455 3.520 1.00 0.00 H new ATOM 0 HA LYS A 27 50.832 -16.336 4.781 1.00 0.00 H new ATOM 0 HB2 LYS A 27 51.022 -15.089 2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.550 -16.767 1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.518 -16.460 3.025 1.00 0.00 H new ATOM 0 HG3 LYS A 27 49.124 -15.223 4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 27 48.689 -13.519 2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 27 49.148 -14.464 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 27 47.026 -15.298 0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 27 46.676 -15.372 2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.345 -13.688 1.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 46.399 -12.960 2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 46.738 -12.888 0.990 1.00 0.00 H new ATOM 442 N GLU A 28 53.273 -17.690 3.095 1.00 0.00 N ATOM 443 CA GLU A 28 53.984 -18.933 2.834 1.00 0.00 C ATOM 444 C GLU A 28 54.977 -19.238 3.953 1.00 0.00 C ATOM 445 O GLU A 28 55.332 -20.395 4.183 1.00 0.00 O ATOM 446 CB GLU A 28 54.722 -18.856 1.495 1.00 0.00 C ATOM 447 CG GLU A 28 53.963 -18.095 0.418 1.00 0.00 C ATOM 448 CD GLU A 28 53.921 -18.838 -0.904 1.00 0.00 C ATOM 449 OE1 GLU A 28 54.910 -18.760 -1.660 1.00 0.00 O ATOM 450 OE2 GLU A 28 52.898 -19.499 -1.181 1.00 0.00 O ATOM 0 H GLU A 28 53.771 -16.850 2.801 1.00 0.00 H new ATOM 0 HA GLU A 28 53.249 -19.737 2.791 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.689 -18.378 1.651 1.00 0.00 H new ATOM 0 HB3 GLU A 28 54.920 -19.868 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 28 52.944 -17.910 0.759 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.431 -17.122 0.269 1.00 0.00 H new ATOM 457 N GLY A 29 55.431 -18.193 4.644 1.00 0.00 N ATOM 458 CA GLY A 29 56.381 -18.370 5.719 1.00 0.00 C ATOM 459 C GLY A 29 57.643 -17.571 5.483 1.00 0.00 C ATOM 460 O GLY A 29 58.698 -17.896 6.022 1.00 0.00 O ATOM 0 H GLY A 29 55.154 -17.226 4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.927 -18.064 6.661 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.631 -19.427 5.814 1.00 0.00 H new ATOM 464 N GLY A 30 57.511 -16.515 4.669 1.00 0.00 N ATOM 465 CA GLY A 30 58.620 -15.630 4.339 1.00 0.00 C ATOM 466 C GLY A 30 59.985 -16.177 4.682 1.00 0.00 C ATOM 467 O GLY A 30 60.703 -16.681 3.819 1.00 0.00 O ATOM 0 H GLY A 30 56.630 -16.256 4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.588 -15.412 3.271 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.480 -14.684 4.862 1.00 0.00 H new ATOM 471 N PRO A 31 60.359 -16.072 5.952 1.00 0.00 N ATOM 472 CA PRO A 31 61.649 -16.542 6.450 1.00 0.00 C ATOM 473 C PRO A 31 61.694 -18.060 6.614 1.00 0.00 C ATOM 474 O PRO A 31 62.014 -18.568 7.689 1.00 0.00 O ATOM 475 CB PRO A 31 61.754 -15.852 7.811 1.00 0.00 C ATOM 476 CG PRO A 31 60.341 -15.676 8.251 1.00 0.00 C ATOM 477 CD PRO A 31 59.530 -15.476 7.007 1.00 0.00 C ATOM 0 HA PRO A 31 62.467 -16.312 5.767 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.318 -16.458 8.520 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.267 -14.894 7.731 1.00 0.00 H new ATOM 0 HG2 PRO A 31 59.995 -16.550 8.803 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.246 -14.819 8.918 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.559 -15.967 7.079 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.340 -14.419 6.818 1.00 0.00 H new ATOM 485 N SER A 32 61.374 -18.779 5.540 1.00 0.00 N ATOM 486 CA SER A 32 61.379 -20.237 5.564 1.00 0.00 C ATOM 487 C SER A 32 61.319 -20.801 4.148 1.00 0.00 C ATOM 488 O SER A 32 62.048 -21.733 3.808 1.00 0.00 O ATOM 489 CB SER A 32 60.197 -20.761 6.382 1.00 0.00 C ATOM 490 OG SER A 32 59.993 -19.980 7.547 1.00 0.00 O ATOM 0 H SER A 32 61.108 -18.374 4.643 1.00 0.00 H new ATOM 0 HA SER A 32 62.308 -20.565 6.031 1.00 0.00 H new ATOM 0 HB2 SER A 32 59.295 -20.749 5.771 1.00 0.00 H new ATOM 0 HB3 SER A 32 60.378 -21.798 6.664 1.00 0.00 H new ATOM 0 HG SER A 32 60.849 -19.845 8.004 1.00 0.00 H new ATOM 496 N SER A 33 60.442 -20.229 3.327 1.00 0.00 N ATOM 497 CA SER A 33 60.283 -20.674 1.946 1.00 0.00 C ATOM 498 C SER A 33 61.593 -20.547 1.177 1.00 0.00 C ATOM 499 O SER A 33 62.213 -21.547 0.821 1.00 0.00 O ATOM 500 CB SER A 33 59.187 -19.864 1.252 1.00 0.00 C ATOM 501 OG SER A 33 58.396 -20.690 0.416 1.00 0.00 O ATOM 0 H SER A 33 59.831 -19.457 3.594 1.00 0.00 H new ATOM 0 HA SER A 33 59.995 -21.725 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.555 -19.386 2.000 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.638 -19.068 0.660 1.00 0.00 H new ATOM 0 HG SER A 33 57.701 -20.150 -0.015 1.00 0.00 H new ATOM 507 N GLY A 34 62.010 -19.309 0.925 1.00 0.00 N ATOM 508 CA GLY A 34 63.245 -19.076 0.200 1.00 0.00 C ATOM 509 C GLY A 34 63.185 -17.838 -0.672 1.00 0.00 C ATOM 510 O GLY A 34 63.253 -17.931 -1.898 1.00 0.00 O ATOM 0 H GLY A 34 61.514 -18.464 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 34 64.066 -18.976 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 34 63.466 -19.943 -0.422 1.00 0.00 H new ATOM 514 N ARG A 35 63.062 -16.676 -0.042 1.00 0.00 N ATOM 515 CA ARG A 35 62.996 -15.413 -0.769 1.00 0.00 C ATOM 516 C ARG A 35 63.283 -14.231 0.154 1.00 0.00 C ATOM 517 O ARG A 35 63.079 -14.313 1.366 1.00 0.00 O ATOM 518 CB ARG A 35 61.625 -15.243 -1.424 1.00 0.00 C ATOM 519 CG ARG A 35 60.467 -15.505 -0.482 1.00 0.00 C ATOM 520 CD ARG A 35 59.397 -16.360 -1.139 1.00 0.00 C ATOM 521 NE ARG A 35 58.899 -15.760 -2.375 1.00 0.00 N ATOM 522 CZ ARG A 35 58.321 -16.449 -3.356 1.00 0.00 C ATOM 523 NH1 ARG A 35 58.158 -17.763 -3.248 1.00 0.00 N ATOM 524 NH2 ARG A 35 57.902 -15.824 -4.447 1.00 0.00 N ATOM 0 H ARG A 35 63.006 -16.582 0.972 1.00 0.00 H new ATOM 0 HA ARG A 35 63.760 -15.435 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 35 61.542 -14.229 -1.816 1.00 0.00 H new ATOM 0 HB3 ARG A 35 61.551 -15.921 -2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 35 60.833 -16.004 0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 35 60.033 -14.557 -0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 35 59.804 -17.348 -1.354 1.00 0.00 H new ATOM 0 HD3 ARG A 35 58.568 -16.501 -0.445 1.00 0.00 H new ATOM 0 HE ARG A 35 59.001 -14.752 -2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 35 58.477 -18.249 -2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 35 57.714 -18.286 -4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 35 58.023 -14.815 -4.535 1.00 0.00 H new ATOM 0 HH22 ARG A 35 57.459 -16.352 -5.199 1.00 0.00 H new ATOM 538 N PRO A 36 63.759 -13.111 -0.415 1.00 0.00 N ATOM 539 CA PRO A 36 64.072 -11.906 0.354 1.00 0.00 C ATOM 540 C PRO A 36 62.821 -11.091 0.675 1.00 0.00 C ATOM 541 O PRO A 36 62.220 -10.490 -0.215 1.00 0.00 O ATOM 542 CB PRO A 36 64.984 -11.131 -0.591 1.00 0.00 C ATOM 543 CG PRO A 36 64.496 -11.499 -1.948 1.00 0.00 C ATOM 544 CD PRO A 36 64.027 -12.928 -1.854 1.00 0.00 C ATOM 0 HA PRO A 36 64.522 -12.132 1.321 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.915 -10.057 -0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 36 66.029 -11.409 -0.454 1.00 0.00 H new ATOM 0 HG2 PRO A 36 63.684 -10.843 -2.261 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.290 -11.398 -2.688 1.00 0.00 H new ATOM 0 HD2 PRO A 36 63.132 -13.097 -2.453 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.786 -13.624 -2.212 1.00 0.00 H new