USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 498 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 411 MET CE :methyl 142:sc= -3.06! (180deg=-5.24!) USER MOD Single : A 413 LYS NZ :NH3+ -146:sc= -3.59! (180deg=-4.2!) USER MOD Single : A 415 GLN :FLIP amide:sc= -0.372 F(o=-2.5,f=-0.37) USER MOD Single : A 417 GLN :FLIP amide:sc= -2.07! C(o=-3.3!,f=-2.1!) USER MOD Single : A 418 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.13) USER MOD Single : A 420 TYR OH : rot 180:sc= 0 USER MOD Single : A 421 THR OG1 : rot 180:sc= 0 USER MOD Single : A 423 THR OG1 : rot 49:sc= 0.359 USER MOD Single : A 425 THR OG1 : rot -33:sc= 1.04 USER MOD Single : A 429 GLN : amide:sc= 0.0116 X(o=0.012,f=-0.0014) USER MOD Single : A 431 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 442 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 443 ASN :FLIP amide:sc= 0.244 F(o=-1.4,f=0.24) USER MOD Single : A 447 GLN : amide:sc= -6.52! C(o=-6.5!,f=-9.1!) USER MOD Single : A 453 MET CE :methyl 138:sc= -4.08! (180deg=-7.19!) USER MOD Single : A 456 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 458 SER OG : rot 180:sc= 0 USER MOD Single : A 476 ASN :FLIP amide:sc= -0.374 F(o=-1.1,f=-0.37) USER MOD Single : A 478 THR OG1 : rot -88:sc= -0.873 USER MOD ----------------------------------------------------------------- ATOM 82 N PRO A 407 12.371 0.104 3.730 1.00 0.00 N ATOM 83 CA PRO A 407 13.685 0.580 3.332 1.00 0.00 C ATOM 84 C PRO A 407 14.729 0.269 4.406 1.00 0.00 C ATOM 85 O PRO A 407 14.486 0.480 5.593 1.00 0.00 O ATOM 86 CB PRO A 407 13.507 2.070 3.092 1.00 0.00 C ATOM 87 CG PRO A 407 12.223 2.458 3.807 1.00 0.00 C ATOM 88 CD PRO A 407 11.479 1.179 4.155 1.00 0.00 C ATOM 0 HA PRO A 407 14.057 0.087 2.434 1.00 0.00 H new ATOM 0 HB2 PRO A 407 14.356 2.632 3.481 1.00 0.00 H new ATOM 0 HB3 PRO A 407 13.442 2.289 2.026 1.00 0.00 H new ATOM 0 HG2 PRO A 407 12.446 3.028 4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 407 11.609 3.096 3.171 1.00 0.00 H new ATOM 0 HD2 PRO A 407 11.270 1.121 5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 407 10.520 1.126 3.639 1.00 0.00 H new ATOM 96 N PRO A 408 15.900 -0.241 3.939 1.00 0.00 N ATOM 97 CA PRO A 408 16.983 -0.584 4.846 1.00 0.00 C ATOM 98 C PRO A 408 17.692 0.674 5.352 1.00 0.00 C ATOM 99 O PRO A 408 17.912 1.616 4.592 1.00 0.00 O ATOM 100 CB PRO A 408 17.894 -1.497 4.043 1.00 0.00 C ATOM 101 CG PRO A 408 17.541 -1.261 2.583 1.00 0.00 C ATOM 102 CD PRO A 408 16.224 -0.504 2.539 1.00 0.00 C ATOM 0 HA PRO A 408 16.634 -1.086 5.748 1.00 0.00 H new ATOM 0 HB2 PRO A 408 18.942 -1.268 4.233 1.00 0.00 H new ATOM 0 HB3 PRO A 408 17.741 -2.541 4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 408 18.326 -0.690 2.088 1.00 0.00 H new ATOM 0 HG3 PRO A 408 17.454 -2.210 2.053 1.00 0.00 H new ATOM 0 HD2 PRO A 408 16.319 0.423 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 408 15.444 -1.093 2.056 1.00 0.00 H new ATOM 110 N GLY A 409 18.031 0.648 6.633 1.00 0.00 N ATOM 111 CA GLY A 409 18.712 1.774 7.250 1.00 0.00 C ATOM 112 C GLY A 409 17.706 2.788 7.799 1.00 0.00 C ATOM 113 O GLY A 409 18.035 3.576 8.684 1.00 0.00 O ATOM 0 H GLY A 409 17.847 -0.135 7.260 1.00 0.00 H new ATOM 0 HA2 GLY A 409 19.353 1.419 8.057 1.00 0.00 H new ATOM 0 HA3 GLY A 409 19.359 2.258 6.518 1.00 0.00 H new ATOM 117 N PHE A 410 16.501 2.735 7.250 1.00 0.00 N ATOM 118 CA PHE A 410 15.446 3.639 7.674 1.00 0.00 C ATOM 119 C PHE A 410 15.519 3.899 9.180 1.00 0.00 C ATOM 120 O PHE A 410 15.976 3.047 9.940 1.00 0.00 O ATOM 121 CB PHE A 410 14.115 2.957 7.351 1.00 0.00 C ATOM 122 CG PHE A 410 12.929 3.494 8.153 1.00 0.00 C ATOM 123 CD1 PHE A 410 12.347 4.672 7.801 1.00 0.00 C ATOM 124 CD2 PHE A 410 12.455 2.794 9.218 1.00 0.00 C ATOM 125 CE1 PHE A 410 11.246 5.171 8.545 1.00 0.00 C ATOM 126 CE2 PHE A 410 11.354 3.293 9.963 1.00 0.00 C ATOM 127 CZ PHE A 410 10.772 4.471 9.611 1.00 0.00 C ATOM 0 H PHE A 410 16.232 2.080 6.516 1.00 0.00 H new ATOM 0 HA PHE A 410 15.548 4.596 7.161 1.00 0.00 H new ATOM 0 HB2 PHE A 410 13.906 3.077 6.288 1.00 0.00 H new ATOM 0 HB3 PHE A 410 14.212 1.888 7.538 1.00 0.00 H new ATOM 0 HD1 PHE A 410 12.723 5.228 6.955 1.00 0.00 H new ATOM 0 HD2 PHE A 410 12.916 1.858 9.497 1.00 0.00 H new ATOM 0 HE1 PHE A 410 10.785 6.106 8.265 1.00 0.00 H new ATOM 0 HE2 PHE A 410 10.979 2.737 10.809 1.00 0.00 H new ATOM 0 HZ PHE A 410 9.934 4.850 10.177 1.00 0.00 H new ATOM 137 N MET A 411 15.061 5.081 9.567 1.00 0.00 N ATOM 138 CA MET A 411 15.068 5.464 10.969 1.00 0.00 C ATOM 139 C MET A 411 13.647 5.503 11.534 1.00 0.00 C ATOM 140 O MET A 411 13.270 4.648 12.334 1.00 0.00 O ATOM 141 CB MET A 411 15.715 6.843 11.118 1.00 0.00 C ATOM 142 CG MET A 411 17.141 6.842 10.562 1.00 0.00 C ATOM 143 SD MET A 411 17.998 8.320 11.079 1.00 0.00 S ATOM 144 CE MET A 411 18.676 8.849 9.515 1.00 0.00 C ATOM 0 H MET A 411 14.683 5.786 8.934 1.00 0.00 H new ATOM 0 HA MET A 411 15.640 4.722 11.526 1.00 0.00 H new ATOM 0 HB2 MET A 411 15.117 7.588 10.594 1.00 0.00 H new ATOM 0 HB3 MET A 411 15.731 7.130 12.170 1.00 0.00 H new ATOM 0 HG2 MET A 411 17.676 5.960 10.913 1.00 0.00 H new ATOM 0 HG3 MET A 411 17.116 6.788 9.474 1.00 0.00 H new ATOM 0 HE1 MET A 411 18.633 9.936 9.449 1.00 0.00 H new ATOM 0 HE2 MET A 411 19.713 8.521 9.438 1.00 0.00 H new ATOM 0 HE3 MET A 411 18.097 8.413 8.701 1.00 0.00 H new ATOM 154 N PHE A 412 12.898 6.504 11.096 1.00 0.00 N ATOM 155 CA PHE A 412 11.526 6.665 11.549 1.00 0.00 C ATOM 156 C PHE A 412 10.724 7.525 10.570 1.00 0.00 C ATOM 157 O PHE A 412 11.259 7.995 9.567 1.00 0.00 O ATOM 158 CB PHE A 412 11.583 7.373 12.904 1.00 0.00 C ATOM 159 CG PHE A 412 12.470 8.620 12.918 1.00 0.00 C ATOM 160 CD1 PHE A 412 13.795 8.508 13.202 1.00 0.00 C ATOM 161 CD2 PHE A 412 11.933 9.840 12.647 1.00 0.00 C ATOM 162 CE1 PHE A 412 14.619 9.665 13.215 1.00 0.00 C ATOM 163 CE2 PHE A 412 12.757 10.996 12.660 1.00 0.00 C ATOM 164 CZ PHE A 412 14.082 10.885 12.944 1.00 0.00 C ATOM 0 H PHE A 412 13.214 7.211 10.433 1.00 0.00 H new ATOM 0 HA PHE A 412 11.040 5.692 11.619 1.00 0.00 H new ATOM 0 HB2 PHE A 412 10.572 7.656 13.198 1.00 0.00 H new ATOM 0 HB3 PHE A 412 11.948 6.671 13.654 1.00 0.00 H new ATOM 0 HD1 PHE A 412 14.221 7.539 13.418 1.00 0.00 H new ATOM 0 HD2 PHE A 412 10.880 9.929 12.422 1.00 0.00 H new ATOM 0 HE1 PHE A 412 15.672 9.576 13.440 1.00 0.00 H new ATOM 0 HE2 PHE A 412 12.331 11.965 12.444 1.00 0.00 H new ATOM 0 HZ PHE A 412 14.708 11.765 12.954 1.00 0.00 H new ATOM 174 N LYS A 413 9.452 7.706 10.896 1.00 0.00 N ATOM 175 CA LYS A 413 8.571 8.502 10.059 1.00 0.00 C ATOM 176 C LYS A 413 8.457 9.912 10.641 1.00 0.00 C ATOM 177 O LYS A 413 8.440 10.085 11.859 1.00 0.00 O ATOM 178 CB LYS A 413 7.223 7.799 9.881 1.00 0.00 C ATOM 179 CG LYS A 413 6.456 8.380 8.691 1.00 0.00 C ATOM 180 CD LYS A 413 5.088 8.909 9.127 1.00 0.00 C ATOM 181 CE LYS A 413 5.097 10.435 9.229 1.00 0.00 C ATOM 182 NZ LYS A 413 3.791 10.931 9.718 1.00 0.00 N ATOM 0 H LYS A 413 9.011 7.315 11.728 1.00 0.00 H new ATOM 0 HA LYS A 413 8.987 8.604 9.057 1.00 0.00 H new ATOM 0 HB2 LYS A 413 7.382 6.731 9.730 1.00 0.00 H new ATOM 0 HB3 LYS A 413 6.630 7.907 10.789 1.00 0.00 H new ATOM 0 HG2 LYS A 413 7.034 9.186 8.239 1.00 0.00 H new ATOM 0 HG3 LYS A 413 6.327 7.613 7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 413 4.328 8.593 8.413 1.00 0.00 H new ATOM 0 HD3 LYS A 413 4.818 8.478 10.091 1.00 0.00 H new ATOM 0 HE2 LYS A 413 5.890 10.755 9.905 1.00 0.00 H new ATOM 0 HE3 LYS A 413 5.315 10.869 8.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 413 3.579 11.847 9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 413 3.047 10.247 9.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 413 3.829 11.048 10.751 1.00 0.00 H new ATOM 196 N VAL A 414 8.382 10.884 9.744 1.00 0.00 N ATOM 197 CA VAL A 414 8.270 12.274 10.153 1.00 0.00 C ATOM 198 C VAL A 414 7.150 12.947 9.357 1.00 0.00 C ATOM 199 O VAL A 414 6.788 12.485 8.276 1.00 0.00 O ATOM 200 CB VAL A 414 9.620 12.976 9.996 1.00 0.00 C ATOM 201 CG1 VAL A 414 10.772 12.034 10.351 1.00 0.00 C ATOM 202 CG2 VAL A 414 9.785 13.536 8.582 1.00 0.00 C ATOM 0 H VAL A 414 8.397 10.736 8.735 1.00 0.00 H new ATOM 0 HA VAL A 414 8.004 12.341 11.208 1.00 0.00 H new ATOM 0 HB VAL A 414 9.646 13.814 10.693 1.00 0.00 H new ATOM 0 HG11 VAL A 414 11.720 12.558 10.231 1.00 0.00 H new ATOM 0 HG12 VAL A 414 10.667 11.705 11.385 1.00 0.00 H new ATOM 0 HG13 VAL A 414 10.750 11.167 9.690 1.00 0.00 H new ATOM 0 HG21 VAL A 414 10.753 14.030 8.497 1.00 0.00 H new ATOM 0 HG22 VAL A 414 9.728 12.722 7.859 1.00 0.00 H new ATOM 0 HG23 VAL A 414 8.991 14.256 8.381 1.00 0.00 H new ATOM 212 N GLN A 415 6.632 14.027 9.923 1.00 0.00 N ATOM 213 CA GLN A 415 5.560 14.768 9.280 1.00 0.00 C ATOM 214 C GLN A 415 5.962 16.234 9.100 1.00 0.00 C ATOM 215 O GLN A 415 6.370 16.891 10.056 1.00 0.00 O ATOM 216 CB GLN A 415 4.258 14.650 10.075 1.00 0.00 C ATOM 217 CG GLN A 415 3.248 15.711 9.633 1.00 0.00 C ATOM 218 CD GLN A 415 1.975 15.062 9.086 1.00 0.00 C ATOM 219 OE1 GLN A 415 1.823 15.193 7.771 1.00 0.00 O flip ATOM 220 NE2 GLN A 415 1.184 14.480 9.810 1.00 0.00 N flip ATOM 0 H GLN A 415 6.935 14.407 10.820 1.00 0.00 H new ATOM 0 HA GLN A 415 5.386 14.336 8.295 1.00 0.00 H new ATOM 0 HB2 GLN A 415 3.832 13.657 9.936 1.00 0.00 H new ATOM 0 HB3 GLN A 415 4.466 14.762 11.139 1.00 0.00 H new ATOM 0 HG2 GLN A 415 2.999 16.355 10.477 1.00 0.00 H new ATOM 0 HG3 GLN A 415 3.694 16.347 8.868 1.00 0.00 H new ATOM 0 HE21 GLN A 415 1.362 14.416 10.812 1.00 0.00 H new ATOM 0 HE22 GLN A 415 0.345 14.057 9.413 1.00 0.00 H new ATOM 229 N ALA A 416 5.832 16.703 7.868 1.00 0.00 N ATOM 230 CA ALA A 416 6.177 18.078 7.550 1.00 0.00 C ATOM 231 C ALA A 416 5.153 19.017 8.192 1.00 0.00 C ATOM 232 O ALA A 416 3.957 18.731 8.189 1.00 0.00 O ATOM 233 CB ALA A 416 6.252 18.248 6.032 1.00 0.00 C ATOM 0 H ALA A 416 5.492 16.155 7.078 1.00 0.00 H new ATOM 0 HA ALA A 416 7.157 18.331 7.955 1.00 0.00 H new ATOM 0 HB1 ALA A 416 6.511 19.280 5.794 1.00 0.00 H new ATOM 0 HB2 ALA A 416 7.013 17.580 5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 416 5.285 18.005 5.590 1.00 0.00 H new ATOM 239 N GLN A 417 5.661 20.117 8.727 1.00 0.00 N ATOM 240 CA GLN A 417 4.805 21.100 9.371 1.00 0.00 C ATOM 241 C GLN A 417 4.730 22.373 8.526 1.00 0.00 C ATOM 242 O GLN A 417 3.975 23.290 8.845 1.00 0.00 O ATOM 243 CB GLN A 417 5.296 21.409 10.787 1.00 0.00 C ATOM 244 CG GLN A 417 5.941 20.178 11.425 1.00 0.00 C ATOM 245 CD GLN A 417 6.174 20.395 12.922 1.00 0.00 C ATOM 246 OE1 GLN A 417 7.429 20.187 13.310 1.00 0.00 O flip ATOM 247 NE2 GLN A 417 5.273 20.728 13.674 1.00 0.00 N flip ATOM 0 H GLN A 417 6.654 20.350 8.728 1.00 0.00 H new ATOM 0 HA GLN A 417 3.801 20.683 9.453 1.00 0.00 H new ATOM 0 HB2 GLN A 417 6.017 22.226 10.755 1.00 0.00 H new ATOM 0 HB3 GLN A 417 4.460 21.745 11.400 1.00 0.00 H new ATOM 0 HG2 GLN A 417 5.301 19.309 11.275 1.00 0.00 H new ATOM 0 HG3 GLN A 417 6.890 19.964 10.933 1.00 0.00 H new ATOM 0 HE21 GLN A 417 4.331 20.871 13.310 1.00 0.00 H new ATOM 0 HE22 GLN A 417 5.462 20.863 14.667 1.00 0.00 H new ATOM 256 N HIS A 418 5.522 22.388 7.464 1.00 0.00 N ATOM 257 CA HIS A 418 5.555 23.534 6.571 1.00 0.00 C ATOM 258 C HIS A 418 5.686 23.053 5.125 1.00 0.00 C ATOM 259 O HIS A 418 5.936 21.875 4.879 1.00 0.00 O ATOM 260 CB HIS A 418 6.664 24.507 6.975 1.00 0.00 C ATOM 261 CG HIS A 418 6.461 25.142 8.331 1.00 0.00 C ATOM 262 ND1 HIS A 418 5.853 26.374 8.498 1.00 0.00 N ATOM 263 CD2 HIS A 418 6.789 24.702 9.579 1.00 0.00 C ATOM 264 CE1 HIS A 418 5.824 26.653 9.793 1.00 0.00 C ATOM 265 NE2 HIS A 418 6.405 25.616 10.461 1.00 0.00 N ATOM 0 H HIS A 418 6.146 21.625 7.202 1.00 0.00 H new ATOM 0 HA HIS A 418 4.620 24.088 6.650 1.00 0.00 H new ATOM 0 HB2 HIS A 418 7.617 23.977 6.972 1.00 0.00 H new ATOM 0 HB3 HIS A 418 6.734 25.294 6.224 1.00 0.00 H new ATOM 0 HD2 HIS A 418 7.279 23.768 9.811 1.00 0.00 H new ATOM 0 HE1 HIS A 418 5.412 27.545 10.241 1.00 0.00 H new ATOM 0 HE2 HIS A 418 6.525 25.553 11.472 1.00 0.00 H new ATOM 273 N ASP A 419 5.510 23.991 4.205 1.00 0.00 N ATOM 274 CA ASP A 419 5.605 23.678 2.789 1.00 0.00 C ATOM 275 C ASP A 419 6.945 24.182 2.249 1.00 0.00 C ATOM 276 O ASP A 419 7.138 25.386 2.083 1.00 0.00 O ATOM 277 CB ASP A 419 4.489 24.362 1.998 1.00 0.00 C ATOM 278 CG ASP A 419 4.218 25.816 2.387 1.00 0.00 C ATOM 279 OD1 ASP A 419 4.100 26.065 3.606 1.00 0.00 O ATOM 280 OD2 ASP A 419 4.134 26.646 1.456 1.00 0.00 O ATOM 0 H ASP A 419 5.302 24.968 4.413 1.00 0.00 H new ATOM 0 HA ASP A 419 5.517 22.597 2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 419 4.741 24.326 0.938 1.00 0.00 H new ATOM 0 HB3 ASP A 419 3.570 23.790 2.127 1.00 0.00 H new ATOM 285 N TYR A 420 7.836 23.236 1.990 1.00 0.00 N ATOM 286 CA TYR A 420 9.152 23.570 1.472 1.00 0.00 C ATOM 287 C TYR A 420 9.335 23.030 0.052 1.00 0.00 C ATOM 288 O TYR A 420 9.571 21.838 -0.137 1.00 0.00 O ATOM 289 CB TYR A 420 10.156 22.883 2.399 1.00 0.00 C ATOM 290 CG TYR A 420 11.519 22.619 1.755 1.00 0.00 C ATOM 291 CD1 TYR A 420 12.321 23.678 1.378 1.00 0.00 C ATOM 292 CD2 TYR A 420 11.946 21.323 1.549 1.00 0.00 C ATOM 293 CE1 TYR A 420 13.603 23.430 0.772 1.00 0.00 C ATOM 294 CE2 TYR A 420 13.228 21.075 0.943 1.00 0.00 C ATOM 295 CZ TYR A 420 13.993 22.141 0.584 1.00 0.00 C ATOM 296 OH TYR A 420 15.205 21.907 0.011 1.00 0.00 O ATOM 0 H TYR A 420 7.673 22.239 2.129 1.00 0.00 H new ATOM 0 HA TYR A 420 9.288 24.651 1.436 1.00 0.00 H new ATOM 0 HB2 TYR A 420 10.298 23.501 3.285 1.00 0.00 H new ATOM 0 HB3 TYR A 420 9.735 21.935 2.735 1.00 0.00 H new ATOM 0 HD1 TYR A 420 11.986 24.692 1.538 1.00 0.00 H new ATOM 0 HD2 TYR A 420 11.318 20.495 1.842 1.00 0.00 H new ATOM 0 HE1 TYR A 420 14.241 24.249 0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 420 13.575 20.066 0.777 1.00 0.00 H new ATOM 0 HH TYR A 420 15.352 20.941 -0.060 1.00 0.00 H new ATOM 306 N THR A 421 9.220 23.934 -0.910 1.00 0.00 N ATOM 307 CA THR A 421 9.370 23.564 -2.307 1.00 0.00 C ATOM 308 C THR A 421 10.850 23.421 -2.665 1.00 0.00 C ATOM 309 O THR A 421 11.592 24.402 -2.656 1.00 0.00 O ATOM 310 CB THR A 421 8.637 24.606 -3.154 1.00 0.00 C ATOM 311 OG1 THR A 421 7.282 24.167 -3.150 1.00 0.00 O ATOM 312 CG2 THR A 421 9.042 24.553 -4.628 1.00 0.00 C ATOM 0 H THR A 421 9.025 24.922 -0.749 1.00 0.00 H new ATOM 0 HA THR A 421 8.924 22.590 -2.508 1.00 0.00 H new ATOM 0 HB THR A 421 8.839 25.601 -2.758 1.00 0.00 H new ATOM 0 HG1 THR A 421 6.735 24.788 -3.676 1.00 0.00 H new ATOM 0 HG21 THR A 421 8.493 25.313 -5.184 1.00 0.00 H new ATOM 0 HG22 THR A 421 10.112 24.740 -4.718 1.00 0.00 H new ATOM 0 HG23 THR A 421 8.810 23.568 -5.034 1.00 0.00 H new ATOM 320 N ALA A 422 11.236 22.191 -2.972 1.00 0.00 N ATOM 321 CA ALA A 422 12.615 21.908 -3.332 1.00 0.00 C ATOM 322 C ALA A 422 12.676 21.479 -4.799 1.00 0.00 C ATOM 323 O ALA A 422 12.093 20.464 -5.178 1.00 0.00 O ATOM 324 CB ALA A 422 13.181 20.844 -2.389 1.00 0.00 C ATOM 0 H ALA A 422 10.618 21.380 -2.979 1.00 0.00 H new ATOM 0 HA ALA A 422 13.231 22.800 -3.223 1.00 0.00 H new ATOM 0 HB1 ALA A 422 14.215 20.632 -2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 422 13.141 21.209 -1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 422 12.590 19.932 -2.473 1.00 0.00 H new ATOM 330 N THR A 423 13.388 22.273 -5.586 1.00 0.00 N ATOM 331 CA THR A 423 13.532 21.988 -7.003 1.00 0.00 C ATOM 332 C THR A 423 15.005 21.767 -7.355 1.00 0.00 C ATOM 333 O THR A 423 15.729 22.721 -7.637 1.00 0.00 O ATOM 334 CB THR A 423 12.886 23.134 -7.784 1.00 0.00 C ATOM 335 OG1 THR A 423 13.434 24.309 -7.193 1.00 0.00 O ATOM 336 CG2 THR A 423 11.384 23.249 -7.520 1.00 0.00 C ATOM 0 H THR A 423 13.871 23.113 -5.269 1.00 0.00 H new ATOM 0 HA THR A 423 13.023 21.063 -7.274 1.00 0.00 H new ATOM 0 HB THR A 423 13.056 22.988 -8.851 1.00 0.00 H new ATOM 0 HG1 THR A 423 14.408 24.222 -7.134 1.00 0.00 H new ATOM 0 HG21 THR A 423 10.975 24.078 -8.098 1.00 0.00 H new ATOM 0 HG22 THR A 423 10.891 22.323 -7.815 1.00 0.00 H new ATOM 0 HG23 THR A 423 11.214 23.429 -6.459 1.00 0.00 H new ATOM 344 N ASP A 424 15.404 20.504 -7.327 1.00 0.00 N ATOM 345 CA ASP A 424 16.777 20.146 -7.639 1.00 0.00 C ATOM 346 C ASP A 424 16.793 18.823 -8.406 1.00 0.00 C ATOM 347 O ASP A 424 15.740 18.286 -8.746 1.00 0.00 O ATOM 348 CB ASP A 424 17.603 19.964 -6.364 1.00 0.00 C ATOM 349 CG ASP A 424 19.048 20.457 -6.453 1.00 0.00 C ATOM 350 OD1 ASP A 424 19.852 19.746 -7.094 1.00 0.00 O ATOM 351 OD2 ASP A 424 19.316 21.534 -5.878 1.00 0.00 O ATOM 0 H ASP A 424 14.800 19.716 -7.093 1.00 0.00 H new ATOM 0 HA ASP A 424 17.208 20.951 -8.235 1.00 0.00 H new ATOM 0 HB2 ASP A 424 17.105 20.489 -5.549 1.00 0.00 H new ATOM 0 HB3 ASP A 424 17.612 18.906 -6.103 1.00 0.00 H new ATOM 356 N THR A 425 17.999 18.335 -8.657 1.00 0.00 N ATOM 357 CA THR A 425 18.165 17.084 -9.377 1.00 0.00 C ATOM 358 C THR A 425 18.295 15.917 -8.397 1.00 0.00 C ATOM 359 O THR A 425 18.583 14.791 -8.800 1.00 0.00 O ATOM 360 CB THR A 425 19.370 17.232 -10.309 1.00 0.00 C ATOM 361 OG1 THR A 425 19.424 15.990 -11.006 1.00 0.00 O ATOM 362 CG2 THR A 425 20.696 17.289 -9.547 1.00 0.00 C ATOM 0 H THR A 425 18.870 18.783 -8.375 1.00 0.00 H new ATOM 0 HA THR A 425 17.289 16.859 -9.986 1.00 0.00 H new ATOM 0 HB THR A 425 19.256 18.135 -10.908 1.00 0.00 H new ATOM 0 HG1 THR A 425 19.115 15.271 -10.417 1.00 0.00 H new ATOM 0 HG21 THR A 425 21.518 17.394 -10.255 1.00 0.00 H new ATOM 0 HG22 THR A 425 20.690 18.142 -8.869 1.00 0.00 H new ATOM 0 HG23 THR A 425 20.826 16.371 -8.974 1.00 0.00 H new ATOM 370 N ASP A 426 18.076 16.225 -7.127 1.00 0.00 N ATOM 371 CA ASP A 426 18.165 15.216 -6.085 1.00 0.00 C ATOM 372 C ASP A 426 17.710 15.820 -4.755 1.00 0.00 C ATOM 373 O ASP A 426 18.423 15.739 -3.756 1.00 0.00 O ATOM 374 CB ASP A 426 19.604 14.726 -5.914 1.00 0.00 C ATOM 375 CG ASP A 426 19.996 13.547 -6.807 1.00 0.00 C ATOM 376 OD1 ASP A 426 19.068 12.931 -7.374 1.00 0.00 O ATOM 377 OD2 ASP A 426 21.216 13.287 -6.901 1.00 0.00 O ATOM 0 H ASP A 426 17.837 17.160 -6.796 1.00 0.00 H new ATOM 0 HA ASP A 426 17.530 14.378 -6.373 1.00 0.00 H new ATOM 0 HB2 ASP A 426 20.281 15.556 -6.116 1.00 0.00 H new ATOM 0 HB3 ASP A 426 19.753 14.439 -4.873 1.00 0.00 H new ATOM 382 N GLU A 427 16.526 16.413 -4.786 1.00 0.00 N ATOM 383 CA GLU A 427 15.967 17.031 -3.595 1.00 0.00 C ATOM 384 C GLU A 427 14.644 16.360 -3.220 1.00 0.00 C ATOM 385 O GLU A 427 14.125 15.539 -3.974 1.00 0.00 O ATOM 386 CB GLU A 427 15.782 18.536 -3.794 1.00 0.00 C ATOM 387 CG GLU A 427 14.431 18.842 -4.444 1.00 0.00 C ATOM 388 CD GLU A 427 14.184 17.931 -5.648 1.00 0.00 C ATOM 389 OE1 GLU A 427 15.131 17.781 -6.450 1.00 0.00 O ATOM 390 OE2 GLU A 427 13.054 17.405 -5.739 1.00 0.00 O ATOM 0 H GLU A 427 15.938 16.479 -5.617 1.00 0.00 H new ATOM 0 HA GLU A 427 16.669 16.890 -2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 427 15.850 19.045 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 427 16.586 18.925 -4.418 1.00 0.00 H new ATOM 0 HG2 GLU A 427 13.633 18.709 -3.713 1.00 0.00 H new ATOM 0 HG3 GLU A 427 14.403 19.885 -4.760 1.00 0.00 H new ATOM 397 N LEU A 428 14.136 16.736 -2.055 1.00 0.00 N ATOM 398 CA LEU A 428 12.884 16.182 -1.571 1.00 0.00 C ATOM 399 C LEU A 428 11.919 17.323 -1.243 1.00 0.00 C ATOM 400 O LEU A 428 12.217 18.171 -0.403 1.00 0.00 O ATOM 401 CB LEU A 428 13.136 15.233 -0.398 1.00 0.00 C ATOM 402 CG LEU A 428 12.465 13.861 -0.489 1.00 0.00 C ATOM 403 CD1 LEU A 428 10.941 13.992 -0.449 1.00 0.00 C ATOM 404 CD2 LEU A 428 12.942 13.098 -1.725 1.00 0.00 C ATOM 0 H LEU A 428 14.570 17.418 -1.433 1.00 0.00 H new ATOM 0 HA LEU A 428 12.411 15.577 -2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 428 14.211 15.084 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 428 12.799 15.720 0.517 1.00 0.00 H new ATOM 0 HG LEU A 428 12.761 13.278 0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 428 10.489 13.002 -0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 428 10.641 14.466 0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 428 10.606 14.601 -1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 428 12.450 12.126 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 428 12.696 13.667 -2.621 1.00 0.00 H new ATOM 0 HD23 LEU A 428 14.021 12.956 -1.671 1.00 0.00 H new ATOM 416 N GLN A 429 10.781 17.307 -1.922 1.00 0.00 N ATOM 417 CA GLN A 429 9.771 18.330 -1.714 1.00 0.00 C ATOM 418 C GLN A 429 8.877 17.960 -0.528 1.00 0.00 C ATOM 419 O GLN A 429 8.526 16.794 -0.352 1.00 0.00 O ATOM 420 CB GLN A 429 8.940 18.547 -2.980 1.00 0.00 C ATOM 421 CG GLN A 429 8.215 19.894 -2.936 1.00 0.00 C ATOM 422 CD GLN A 429 7.918 20.403 -4.348 1.00 0.00 C ATOM 423 OE1 GLN A 429 6.778 20.543 -4.759 1.00 0.00 O ATOM 424 NE2 GLN A 429 9.005 20.671 -5.066 1.00 0.00 N ATOM 0 H GLN A 429 10.536 16.601 -2.617 1.00 0.00 H new ATOM 0 HA GLN A 429 10.275 19.269 -1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 429 9.588 18.507 -3.856 1.00 0.00 H new ATOM 0 HB3 GLN A 429 8.213 17.742 -3.084 1.00 0.00 H new ATOM 0 HG2 GLN A 429 7.284 19.792 -2.379 1.00 0.00 H new ATOM 0 HG3 GLN A 429 8.826 20.623 -2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 429 9.931 20.532 -4.661 1.00 0.00 H new ATOM 0 HE22 GLN A 429 8.913 21.016 -6.021 1.00 0.00 H new ATOM 433 N LEU A 430 8.535 18.973 0.254 1.00 0.00 N ATOM 434 CA LEU A 430 7.689 18.768 1.417 1.00 0.00 C ATOM 435 C LEU A 430 6.548 19.787 1.398 1.00 0.00 C ATOM 436 O LEU A 430 6.719 20.907 0.920 1.00 0.00 O ATOM 437 CB LEU A 430 8.523 18.803 2.699 1.00 0.00 C ATOM 438 CG LEU A 430 9.222 17.496 3.080 1.00 0.00 C ATOM 439 CD1 LEU A 430 8.208 16.364 3.260 1.00 0.00 C ATOM 440 CD2 LEU A 430 10.307 17.138 2.063 1.00 0.00 C ATOM 0 H LEU A 430 8.829 19.938 0.105 1.00 0.00 H new ATOM 0 HA LEU A 430 7.234 17.778 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 430 9.280 19.580 2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 430 7.874 19.099 3.523 1.00 0.00 H new ATOM 0 HG LEU A 430 9.717 17.640 4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 430 8.731 15.447 3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 430 7.505 16.627 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 430 7.665 16.211 2.328 1.00 0.00 H new ATOM 0 HD21 LEU A 430 10.788 16.205 2.357 1.00 0.00 H new ATOM 0 HD22 LEU A 430 9.857 17.019 1.077 1.00 0.00 H new ATOM 0 HD23 LEU A 430 11.050 17.934 2.028 1.00 0.00 H new ATOM 452 N LYS A 431 5.408 19.361 1.924 1.00 0.00 N ATOM 453 CA LYS A 431 4.239 20.223 1.973 1.00 0.00 C ATOM 454 C LYS A 431 3.672 20.224 3.394 1.00 0.00 C ATOM 455 O LYS A 431 3.483 19.166 3.992 1.00 0.00 O ATOM 456 CB LYS A 431 3.223 19.809 0.906 1.00 0.00 C ATOM 457 CG LYS A 431 2.696 18.397 1.170 1.00 0.00 C ATOM 458 CD LYS A 431 3.579 17.347 0.494 1.00 0.00 C ATOM 459 CE LYS A 431 3.440 17.412 -1.029 1.00 0.00 C ATOM 460 NZ LYS A 431 2.470 16.400 -1.505 1.00 0.00 N ATOM 0 H LYS A 431 5.269 18.431 2.319 1.00 0.00 H new ATOM 0 HA LYS A 431 4.513 21.251 1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 431 2.393 20.515 0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 431 3.688 19.849 -0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 431 2.662 18.212 2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 431 1.674 18.311 0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 431 4.620 17.507 0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 431 3.303 16.353 0.846 1.00 0.00 H new ATOM 0 HE2 LYS A 431 3.112 18.408 -1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 431 4.410 17.242 -1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 431 2.388 16.458 -2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 431 2.799 15.451 -1.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 431 1.541 16.580 -1.073 1.00 0.00 H new ATOM 474 N ALA A 432 3.417 21.425 3.894 1.00 0.00 N ATOM 475 CA ALA A 432 2.876 21.578 5.233 1.00 0.00 C ATOM 476 C ALA A 432 1.874 20.454 5.506 1.00 0.00 C ATOM 477 O ALA A 432 0.727 20.521 5.068 1.00 0.00 O ATOM 478 CB ALA A 432 2.247 22.966 5.374 1.00 0.00 C ATOM 0 H ALA A 432 3.575 22.301 3.395 1.00 0.00 H new ATOM 0 HA ALA A 432 3.668 21.501 5.978 1.00 0.00 H new ATOM 0 HB1 ALA A 432 1.841 23.081 6.379 1.00 0.00 H new ATOM 0 HB2 ALA A 432 3.006 23.729 5.200 1.00 0.00 H new ATOM 0 HB3 ALA A 432 1.446 23.078 4.644 1.00 0.00 H new ATOM 484 N GLY A 433 2.345 19.448 6.228 1.00 0.00 N ATOM 485 CA GLY A 433 1.504 18.311 6.564 1.00 0.00 C ATOM 486 C GLY A 433 1.742 17.149 5.597 1.00 0.00 C ATOM 487 O GLY A 433 0.793 16.584 5.054 1.00 0.00 O ATOM 0 H GLY A 433 3.297 19.396 6.590 1.00 0.00 H new ATOM 0 HA2 GLY A 433 1.713 17.989 7.584 1.00 0.00 H new ATOM 0 HA3 GLY A 433 0.456 18.607 6.531 1.00 0.00 H new ATOM 491 N ASP A 434 3.013 16.826 5.410 1.00 0.00 N ATOM 492 CA ASP A 434 3.387 15.742 4.518 1.00 0.00 C ATOM 493 C ASP A 434 3.976 14.593 5.339 1.00 0.00 C ATOM 494 O ASP A 434 4.226 14.743 6.534 1.00 0.00 O ATOM 495 CB ASP A 434 4.446 16.197 3.513 1.00 0.00 C ATOM 496 CG ASP A 434 4.824 15.156 2.456 1.00 0.00 C ATOM 497 OD1 ASP A 434 3.887 14.526 1.920 1.00 0.00 O ATOM 498 OD2 ASP A 434 6.041 15.015 2.209 1.00 0.00 O ATOM 0 H ASP A 434 3.797 17.296 5.861 1.00 0.00 H new ATOM 0 HA ASP A 434 2.494 15.423 3.981 1.00 0.00 H new ATOM 0 HB2 ASP A 434 4.084 17.092 3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 434 5.345 16.481 4.059 1.00 0.00 H new ATOM 503 N VAL A 435 4.181 13.471 4.664 1.00 0.00 N ATOM 504 CA VAL A 435 4.736 12.297 5.316 1.00 0.00 C ATOM 505 C VAL A 435 6.105 11.982 4.710 1.00 0.00 C ATOM 506 O VAL A 435 6.224 11.793 3.500 1.00 0.00 O ATOM 507 CB VAL A 435 3.754 11.128 5.214 1.00 0.00 C ATOM 508 CG1 VAL A 435 4.075 10.050 6.251 1.00 0.00 C ATOM 509 CG2 VAL A 435 2.309 11.612 5.354 1.00 0.00 C ATOM 0 H VAL A 435 3.973 13.350 3.673 1.00 0.00 H new ATOM 0 HA VAL A 435 4.886 12.486 6.379 1.00 0.00 H new ATOM 0 HB VAL A 435 3.864 10.684 4.225 1.00 0.00 H new ATOM 0 HG11 VAL A 435 3.362 9.231 6.157 1.00 0.00 H new ATOM 0 HG12 VAL A 435 5.084 9.674 6.084 1.00 0.00 H new ATOM 0 HG13 VAL A 435 4.008 10.476 7.252 1.00 0.00 H new ATOM 0 HG21 VAL A 435 1.631 10.762 5.278 1.00 0.00 H new ATOM 0 HG22 VAL A 435 2.179 12.094 6.323 1.00 0.00 H new ATOM 0 HG23 VAL A 435 2.086 12.326 4.561 1.00 0.00 H new ATOM 519 N VAL A 436 7.105 11.934 5.578 1.00 0.00 N ATOM 520 CA VAL A 436 8.461 11.645 5.143 1.00 0.00 C ATOM 521 C VAL A 436 9.112 10.674 6.130 1.00 0.00 C ATOM 522 O VAL A 436 8.870 10.751 7.334 1.00 0.00 O ATOM 523 CB VAL A 436 9.246 12.948 4.980 1.00 0.00 C ATOM 524 CG1 VAL A 436 10.749 12.705 5.133 1.00 0.00 C ATOM 525 CG2 VAL A 436 8.932 13.613 3.638 1.00 0.00 C ATOM 0 H VAL A 436 7.003 12.090 6.581 1.00 0.00 H new ATOM 0 HA VAL A 436 8.455 11.160 4.167 1.00 0.00 H new ATOM 0 HB VAL A 436 8.934 13.629 5.772 1.00 0.00 H new ATOM 0 HG11 VAL A 436 11.284 13.647 5.013 1.00 0.00 H new ATOM 0 HG12 VAL A 436 10.953 12.296 6.123 1.00 0.00 H new ATOM 0 HG13 VAL A 436 11.083 11.999 4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 436 9.503 14.537 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 436 9.202 12.938 2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 436 7.867 13.838 3.584 1.00 0.00 H new ATOM 535 N LEU A 437 9.925 9.782 5.584 1.00 0.00 N ATOM 536 CA LEU A 437 10.613 8.797 6.401 1.00 0.00 C ATOM 537 C LEU A 437 12.112 9.103 6.407 1.00 0.00 C ATOM 538 O LEU A 437 12.710 9.320 5.354 1.00 0.00 O ATOM 539 CB LEU A 437 10.277 7.381 5.929 1.00 0.00 C ATOM 540 CG LEU A 437 9.426 7.281 4.661 1.00 0.00 C ATOM 541 CD1 LEU A 437 9.441 5.856 4.102 1.00 0.00 C ATOM 542 CD2 LEU A 437 8.003 7.782 4.914 1.00 0.00 C ATOM 0 H LEU A 437 10.123 9.721 4.585 1.00 0.00 H new ATOM 0 HA LEU A 437 10.271 8.854 7.434 1.00 0.00 H new ATOM 0 HB2 LEU A 437 11.211 6.845 5.759 1.00 0.00 H new ATOM 0 HB3 LEU A 437 9.755 6.865 6.735 1.00 0.00 H new ATOM 0 HG LEU A 437 9.865 7.930 3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 437 8.829 5.812 3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 437 10.465 5.571 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 437 9.040 5.169 4.847 1.00 0.00 H new ATOM 0 HD21 LEU A 437 7.420 7.700 3.997 1.00 0.00 H new ATOM 0 HD22 LEU A 437 7.538 7.179 5.694 1.00 0.00 H new ATOM 0 HD23 LEU A 437 8.035 8.824 5.231 1.00 0.00 H new ATOM 554 N VAL A 438 12.677 9.112 7.606 1.00 0.00 N ATOM 555 CA VAL A 438 14.095 9.388 7.763 1.00 0.00 C ATOM 556 C VAL A 438 14.896 8.134 7.407 1.00 0.00 C ATOM 557 O VAL A 438 14.717 7.083 8.021 1.00 0.00 O ATOM 558 CB VAL A 438 14.375 9.895 9.179 1.00 0.00 C ATOM 559 CG1 VAL A 438 15.877 9.911 9.468 1.00 0.00 C ATOM 560 CG2 VAL A 438 13.759 11.278 9.398 1.00 0.00 C ATOM 0 H VAL A 438 12.178 8.933 8.478 1.00 0.00 H new ATOM 0 HA VAL A 438 14.409 10.178 7.081 1.00 0.00 H new ATOM 0 HB VAL A 438 13.906 9.205 9.881 1.00 0.00 H new ATOM 0 HG11 VAL A 438 16.049 10.275 10.481 1.00 0.00 H new ATOM 0 HG12 VAL A 438 16.277 8.901 9.373 1.00 0.00 H new ATOM 0 HG13 VAL A 438 16.377 10.568 8.756 1.00 0.00 H new ATOM 0 HG21 VAL A 438 13.973 11.615 10.412 1.00 0.00 H new ATOM 0 HG22 VAL A 438 14.185 11.983 8.684 1.00 0.00 H new ATOM 0 HG23 VAL A 438 12.680 11.223 9.254 1.00 0.00 H new ATOM 570 N ILE A 439 15.764 8.286 6.417 1.00 0.00 N ATOM 571 CA ILE A 439 16.594 7.179 5.973 1.00 0.00 C ATOM 572 C ILE A 439 18.052 7.637 5.904 1.00 0.00 C ATOM 573 O ILE A 439 18.327 8.820 5.714 1.00 0.00 O ATOM 574 CB ILE A 439 16.065 6.609 4.655 1.00 0.00 C ATOM 575 CG1 ILE A 439 16.262 7.603 3.509 1.00 0.00 C ATOM 576 CG2 ILE A 439 14.604 6.175 4.792 1.00 0.00 C ATOM 577 CD1 ILE A 439 14.977 8.388 3.236 1.00 0.00 C ATOM 0 H ILE A 439 15.910 9.159 5.910 1.00 0.00 H new ATOM 0 HA ILE A 439 16.551 6.358 6.689 1.00 0.00 H new ATOM 0 HB ILE A 439 16.644 5.718 4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 439 17.068 8.293 3.756 1.00 0.00 H new ATOM 0 HG13 ILE A 439 16.565 7.069 2.608 1.00 0.00 H new ATOM 0 HG21 ILE A 439 14.253 5.774 3.841 1.00 0.00 H new ATOM 0 HG22 ILE A 439 14.523 5.408 5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 439 13.994 7.034 5.071 1.00 0.00 H new ATOM 0 HD11 ILE A 439 15.145 9.087 2.417 1.00 0.00 H new ATOM 0 HD12 ILE A 439 14.179 7.697 2.965 1.00 0.00 H new ATOM 0 HD13 ILE A 439 14.691 8.940 4.131 1.00 0.00 H new ATOM 589 N PRO A 440 18.972 6.649 6.066 1.00 0.00 N ATOM 590 CA PRO A 440 20.396 6.938 6.025 1.00 0.00 C ATOM 591 C PRO A 440 20.863 7.184 4.589 1.00 0.00 C ATOM 592 O PRO A 440 20.791 6.291 3.746 1.00 0.00 O ATOM 593 CB PRO A 440 21.061 5.731 6.667 1.00 0.00 C ATOM 594 CG PRO A 440 20.031 4.614 6.622 1.00 0.00 C ATOM 595 CD PRO A 440 18.684 5.236 6.294 1.00 0.00 C ATOM 0 HA PRO A 440 20.656 7.851 6.561 1.00 0.00 H new ATOM 0 HB2 PRO A 440 21.965 5.450 6.127 1.00 0.00 H new ATOM 0 HB3 PRO A 440 21.357 5.948 7.693 1.00 0.00 H new ATOM 0 HG2 PRO A 440 20.303 3.874 5.870 1.00 0.00 H new ATOM 0 HG3 PRO A 440 19.989 4.095 7.579 1.00 0.00 H new ATOM 0 HD2 PRO A 440 18.240 4.775 5.412 1.00 0.00 H new ATOM 0 HD3 PRO A 440 17.977 5.103 7.113 1.00 0.00 H new ATOM 603 N PHE A 441 21.332 8.401 4.354 1.00 0.00 N ATOM 604 CA PHE A 441 21.812 8.776 3.034 1.00 0.00 C ATOM 605 C PHE A 441 22.983 7.891 2.604 1.00 0.00 C ATOM 606 O PHE A 441 23.299 6.906 3.270 1.00 0.00 O ATOM 607 CB PHE A 441 22.291 10.226 3.129 1.00 0.00 C ATOM 608 CG PHE A 441 22.995 10.564 4.444 1.00 0.00 C ATOM 609 CD1 PHE A 441 23.674 9.599 5.120 1.00 0.00 C ATOM 610 CD2 PHE A 441 22.941 11.830 4.938 1.00 0.00 C ATOM 611 CE1 PHE A 441 24.328 9.913 6.341 1.00 0.00 C ATOM 612 CE2 PHE A 441 23.595 12.144 6.160 1.00 0.00 C ATOM 613 CZ PHE A 441 24.274 11.179 6.835 1.00 0.00 C ATOM 0 H PHE A 441 21.390 9.140 5.055 1.00 0.00 H new ATOM 0 HA PHE A 441 21.015 8.658 2.300 1.00 0.00 H new ATOM 0 HB2 PHE A 441 22.972 10.428 2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 441 21.435 10.889 3.006 1.00 0.00 H new ATOM 0 HD1 PHE A 441 23.716 8.593 4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 441 22.401 12.596 4.402 1.00 0.00 H new ATOM 0 HE1 PHE A 441 24.868 9.147 6.877 1.00 0.00 H new ATOM 0 HE2 PHE A 441 23.553 13.149 6.552 1.00 0.00 H new ATOM 0 HZ PHE A 441 24.771 11.418 7.764 1.00 0.00 H new ATOM 623 N GLN A 442 23.594 8.273 1.492 1.00 0.00 N ATOM 624 CA GLN A 442 24.724 7.526 0.965 1.00 0.00 C ATOM 625 C GLN A 442 26.009 7.922 1.694 1.00 0.00 C ATOM 626 O GLN A 442 26.934 7.119 1.811 1.00 0.00 O ATOM 627 CB GLN A 442 24.863 7.735 -0.544 1.00 0.00 C ATOM 628 CG GLN A 442 25.299 9.167 -0.861 1.00 0.00 C ATOM 629 CD GLN A 442 25.064 9.497 -2.336 1.00 0.00 C ATOM 630 OE1 GLN A 442 25.914 9.296 -3.188 1.00 0.00 O ATOM 631 NE2 GLN A 442 23.865 10.015 -2.590 1.00 0.00 N ATOM 0 H GLN A 442 23.328 9.090 0.942 1.00 0.00 H new ATOM 0 HA GLN A 442 24.545 6.465 1.137 1.00 0.00 H new ATOM 0 HB2 GLN A 442 25.592 7.032 -0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 442 23.912 7.524 -1.033 1.00 0.00 H new ATOM 0 HG2 GLN A 442 24.745 9.867 -0.235 1.00 0.00 H new ATOM 0 HG3 GLN A 442 26.355 9.291 -0.620 1.00 0.00 H new ATOM 0 HE21 GLN A 442 23.200 10.157 -1.830 1.00 0.00 H new ATOM 0 HE22 GLN A 442 23.611 10.270 -3.545 1.00 0.00 H new ATOM 640 N ASN A 443 26.026 9.160 2.167 1.00 0.00 N ATOM 641 CA ASN A 443 27.183 9.672 2.881 1.00 0.00 C ATOM 642 C ASN A 443 26.806 10.979 3.583 1.00 0.00 C ATOM 643 O ASN A 443 25.968 11.733 3.090 1.00 0.00 O ATOM 644 CB ASN A 443 28.337 9.967 1.922 1.00 0.00 C ATOM 645 CG ASN A 443 29.495 8.991 2.140 1.00 0.00 C ATOM 646 OD1 ASN A 443 30.508 9.500 2.835 1.00 0.00 O flip ATOM 647 ND2 ASN A 443 29.470 7.851 1.706 1.00 0.00 N flip ATOM 0 H ASN A 443 25.257 9.823 2.070 1.00 0.00 H new ATOM 0 HA ASN A 443 27.497 8.915 3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 443 27.986 9.896 0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 443 28.685 10.989 2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 443 28.660 7.523 1.180 1.00 0.00 H new ATOM 0 HD22 ASN A 443 30.259 7.226 1.870 1.00 0.00 H new ATOM 654 N PRO A 444 27.460 11.212 4.752 1.00 0.00 N ATOM 655 CA PRO A 444 27.202 12.415 5.527 1.00 0.00 C ATOM 656 C PRO A 444 27.856 13.636 4.877 1.00 0.00 C ATOM 657 O PRO A 444 27.502 14.772 5.187 1.00 0.00 O ATOM 658 CB PRO A 444 27.749 12.115 6.913 1.00 0.00 C ATOM 659 CG PRO A 444 28.704 10.945 6.740 1.00 0.00 C ATOM 660 CD PRO A 444 28.458 10.342 5.366 1.00 0.00 C ATOM 0 HA PRO A 444 26.142 12.664 5.577 1.00 0.00 H new ATOM 0 HB2 PRO A 444 28.265 12.982 7.326 1.00 0.00 H new ATOM 0 HB3 PRO A 444 26.945 11.864 7.604 1.00 0.00 H new ATOM 0 HG2 PRO A 444 29.738 11.279 6.831 1.00 0.00 H new ATOM 0 HG3 PRO A 444 28.540 10.200 7.519 1.00 0.00 H new ATOM 0 HD2 PRO A 444 29.374 10.313 4.777 1.00 0.00 H new ATOM 0 HD3 PRO A 444 28.096 9.317 5.443 1.00 0.00 H new ATOM 668 N GLU A 445 28.798 13.360 3.987 1.00 0.00 N ATOM 669 CA GLU A 445 29.504 14.422 3.291 1.00 0.00 C ATOM 670 C GLU A 445 28.586 15.083 2.260 1.00 0.00 C ATOM 671 O GLU A 445 28.887 16.165 1.760 1.00 0.00 O ATOM 672 CB GLU A 445 30.778 13.892 2.631 1.00 0.00 C ATOM 673 CG GLU A 445 30.455 13.147 1.334 1.00 0.00 C ATOM 674 CD GLU A 445 30.783 14.007 0.112 1.00 0.00 C ATOM 675 OE1 GLU A 445 30.227 15.124 0.038 1.00 0.00 O ATOM 676 OE2 GLU A 445 31.582 13.527 -0.721 1.00 0.00 O ATOM 0 H GLU A 445 29.089 12.416 3.732 1.00 0.00 H new ATOM 0 HA GLU A 445 29.799 15.175 4.021 1.00 0.00 H new ATOM 0 HB2 GLU A 445 31.454 14.721 2.420 1.00 0.00 H new ATOM 0 HB3 GLU A 445 31.297 13.224 3.318 1.00 0.00 H new ATOM 0 HG2 GLU A 445 31.024 12.218 1.293 1.00 0.00 H new ATOM 0 HG3 GLU A 445 29.399 12.876 1.319 1.00 0.00 H new ATOM 683 N GLU A 446 27.486 14.403 1.973 1.00 0.00 N ATOM 684 CA GLU A 446 26.522 14.910 1.011 1.00 0.00 C ATOM 685 C GLU A 446 25.361 15.596 1.734 1.00 0.00 C ATOM 686 O GLU A 446 24.582 16.320 1.116 1.00 0.00 O ATOM 687 CB GLU A 446 26.016 13.791 0.099 1.00 0.00 C ATOM 688 CG GLU A 446 27.183 13.041 -0.548 1.00 0.00 C ATOM 689 CD GLU A 446 27.187 13.239 -2.065 1.00 0.00 C ATOM 690 OE1 GLU A 446 27.726 14.279 -2.500 1.00 0.00 O ATOM 691 OE2 GLU A 446 26.651 12.345 -2.755 1.00 0.00 O ATOM 0 H GLU A 446 27.241 13.505 2.390 1.00 0.00 H new ATOM 0 HA GLU A 446 27.020 15.648 0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 446 25.406 13.095 0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 446 25.374 14.211 -0.676 1.00 0.00 H new ATOM 0 HG2 GLU A 446 28.125 13.395 -0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 446 27.110 11.978 -0.316 1.00 0.00 H new ATOM 698 N GLN A 447 25.282 15.344 3.032 1.00 0.00 N ATOM 699 CA GLN A 447 24.229 15.928 3.845 1.00 0.00 C ATOM 700 C GLN A 447 24.676 17.282 4.400 1.00 0.00 C ATOM 701 O GLN A 447 25.867 17.507 4.614 1.00 0.00 O ATOM 702 CB GLN A 447 23.820 14.981 4.975 1.00 0.00 C ATOM 703 CG GLN A 447 22.374 15.234 5.406 1.00 0.00 C ATOM 704 CD GLN A 447 22.222 15.100 6.922 1.00 0.00 C ATOM 705 OE1 GLN A 447 21.791 14.084 7.442 1.00 0.00 O ATOM 706 NE2 GLN A 447 22.600 16.180 7.601 1.00 0.00 N ATOM 0 H GLN A 447 25.930 14.743 3.541 1.00 0.00 H new ATOM 0 HA GLN A 447 23.355 16.087 3.213 1.00 0.00 H new ATOM 0 HB2 GLN A 447 23.930 13.948 4.646 1.00 0.00 H new ATOM 0 HB3 GLN A 447 24.486 15.117 5.827 1.00 0.00 H new ATOM 0 HG2 GLN A 447 22.067 16.232 5.093 1.00 0.00 H new ATOM 0 HG3 GLN A 447 21.713 14.526 4.907 1.00 0.00 H new ATOM 0 HE21 GLN A 447 22.952 16.998 7.103 1.00 0.00 H new ATOM 0 HE22 GLN A 447 22.538 16.190 8.619 1.00 0.00 H new ATOM 715 N ASP A 448 23.698 18.149 4.616 1.00 0.00 N ATOM 716 CA ASP A 448 23.976 19.475 5.142 1.00 0.00 C ATOM 717 C ASP A 448 23.517 19.547 6.600 1.00 0.00 C ATOM 718 O ASP A 448 22.908 18.608 7.110 1.00 0.00 O ATOM 719 CB ASP A 448 23.222 20.548 4.355 1.00 0.00 C ATOM 720 CG ASP A 448 23.688 21.983 4.608 1.00 0.00 C ATOM 721 OD1 ASP A 448 24.824 22.131 5.110 1.00 0.00 O ATOM 722 OD2 ASP A 448 22.900 22.900 4.293 1.00 0.00 O ATOM 0 H ASP A 448 22.712 17.959 4.436 1.00 0.00 H new ATOM 0 HA ASP A 448 25.048 19.653 5.059 1.00 0.00 H new ATOM 0 HB2 ASP A 448 23.320 20.333 3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 448 22.162 20.478 4.598 1.00 0.00 H new ATOM 727 N GLU A 449 23.827 20.671 7.229 1.00 0.00 N ATOM 728 CA GLU A 449 23.454 20.879 8.618 1.00 0.00 C ATOM 729 C GLU A 449 22.015 21.392 8.710 1.00 0.00 C ATOM 730 O GLU A 449 21.713 22.490 8.245 1.00 0.00 O ATOM 731 CB GLU A 449 24.424 21.839 9.309 1.00 0.00 C ATOM 732 CG GLU A 449 25.159 21.144 10.457 1.00 0.00 C ATOM 733 CD GLU A 449 25.440 22.122 11.599 1.00 0.00 C ATOM 734 OE1 GLU A 449 26.408 22.900 11.455 1.00 0.00 O ATOM 735 OE2 GLU A 449 24.681 22.070 12.591 1.00 0.00 O ATOM 0 H GLU A 449 24.332 21.447 6.802 1.00 0.00 H new ATOM 0 HA GLU A 449 23.512 19.922 9.136 1.00 0.00 H new ATOM 0 HB2 GLU A 449 25.147 22.215 8.585 1.00 0.00 H new ATOM 0 HB3 GLU A 449 23.877 22.701 9.691 1.00 0.00 H new ATOM 0 HG2 GLU A 449 24.560 20.311 10.826 1.00 0.00 H new ATOM 0 HG3 GLU A 449 26.097 20.725 10.093 1.00 0.00 H new ATOM 742 N GLY A 450 21.166 20.573 9.314 1.00 0.00 N ATOM 743 CA GLY A 450 19.767 20.930 9.473 1.00 0.00 C ATOM 744 C GLY A 450 18.901 20.241 8.416 1.00 0.00 C ATOM 745 O GLY A 450 17.677 20.361 8.437 1.00 0.00 O ATOM 0 H GLY A 450 21.421 19.663 9.699 1.00 0.00 H new ATOM 0 HA2 GLY A 450 19.427 20.646 10.469 1.00 0.00 H new ATOM 0 HA3 GLY A 450 19.653 22.011 9.393 1.00 0.00 H new ATOM 749 N TRP A 451 19.571 19.536 7.517 1.00 0.00 N ATOM 750 CA TRP A 451 18.879 18.828 6.454 1.00 0.00 C ATOM 751 C TRP A 451 19.452 17.411 6.378 1.00 0.00 C ATOM 752 O TRP A 451 20.664 17.222 6.471 1.00 0.00 O ATOM 753 CB TRP A 451 18.984 19.587 5.130 1.00 0.00 C ATOM 754 CG TRP A 451 18.875 21.106 5.273 1.00 0.00 C ATOM 755 CD1 TRP A 451 19.587 21.912 6.073 1.00 0.00 C ATOM 756 CD2 TRP A 451 17.969 21.975 4.561 1.00 0.00 C ATOM 757 NE1 TRP A 451 19.207 23.231 5.929 1.00 0.00 N ATOM 758 CE2 TRP A 451 18.192 23.270 4.980 1.00 0.00 C ATOM 759 CE3 TRP A 451 16.994 21.675 3.594 1.00 0.00 C ATOM 760 CZ2 TRP A 451 17.479 24.369 4.487 1.00 0.00 C ATOM 761 CZ3 TRP A 451 16.289 22.784 3.110 1.00 0.00 C ATOM 762 CH2 TRP A 451 16.501 24.095 3.522 1.00 0.00 C ATOM 0 H TRP A 451 20.586 19.440 7.503 1.00 0.00 H new ATOM 0 HA TRP A 451 17.812 18.761 6.667 1.00 0.00 H new ATOM 0 HB2 TRP A 451 19.936 19.344 4.658 1.00 0.00 H new ATOM 0 HB3 TRP A 451 18.198 19.238 4.460 1.00 0.00 H new ATOM 0 HD1 TRP A 451 20.361 21.572 6.746 1.00 0.00 H new ATOM 0 HE1 TRP A 451 19.599 24.030 6.427 1.00 0.00 H new ATOM 0 HE3 TRP A 451 16.804 20.669 3.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 451 17.672 25.374 4.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 451 15.527 22.609 2.365 1.00 0.00 H new ATOM 0 HH2 TRP A 451 15.915 24.898 3.100 1.00 0.00 H new ATOM 773 N LEU A 452 18.553 16.452 6.209 1.00 0.00 N ATOM 774 CA LEU A 452 18.955 15.058 6.120 1.00 0.00 C ATOM 775 C LEU A 452 18.253 14.406 4.926 1.00 0.00 C ATOM 776 O LEU A 452 17.387 15.016 4.302 1.00 0.00 O ATOM 777 CB LEU A 452 18.703 14.342 7.448 1.00 0.00 C ATOM 778 CG LEU A 452 17.707 15.014 8.394 1.00 0.00 C ATOM 779 CD1 LEU A 452 16.354 15.221 7.710 1.00 0.00 C ATOM 780 CD2 LEU A 452 17.573 14.227 9.700 1.00 0.00 C ATOM 0 H LEU A 452 17.549 16.613 6.131 1.00 0.00 H new ATOM 0 HA LEU A 452 20.028 14.980 5.942 1.00 0.00 H new ATOM 0 HB2 LEU A 452 18.346 13.335 7.233 1.00 0.00 H new ATOM 0 HB3 LEU A 452 19.655 14.239 7.969 1.00 0.00 H new ATOM 0 HG LEU A 452 18.093 16.001 8.650 1.00 0.00 H new ATOM 0 HD11 LEU A 452 15.665 15.700 8.405 1.00 0.00 H new ATOM 0 HD12 LEU A 452 16.483 15.854 6.832 1.00 0.00 H new ATOM 0 HD13 LEU A 452 15.949 14.256 7.405 1.00 0.00 H new ATOM 0 HD21 LEU A 452 16.859 14.727 10.354 1.00 0.00 H new ATOM 0 HD22 LEU A 452 17.222 13.218 9.483 1.00 0.00 H new ATOM 0 HD23 LEU A 452 18.543 14.175 10.194 1.00 0.00 H new ATOM 792 N MET A 453 18.654 13.175 4.646 1.00 0.00 N ATOM 793 CA MET A 453 18.075 12.433 3.539 1.00 0.00 C ATOM 794 C MET A 453 16.829 11.665 3.985 1.00 0.00 C ATOM 795 O MET A 453 16.922 10.735 4.786 1.00 0.00 O ATOM 796 CB MET A 453 19.109 11.451 2.985 1.00 0.00 C ATOM 797 CG MET A 453 18.448 10.412 2.077 1.00 0.00 C ATOM 798 SD MET A 453 19.395 10.222 0.576 1.00 0.00 S ATOM 799 CE MET A 453 19.218 11.859 -0.112 1.00 0.00 C ATOM 0 H MET A 453 19.373 12.673 5.167 1.00 0.00 H new ATOM 0 HA MET A 453 17.784 13.142 2.764 1.00 0.00 H new ATOM 0 HB2 MET A 453 19.870 11.996 2.426 1.00 0.00 H new ATOM 0 HB3 MET A 453 19.617 10.949 3.809 1.00 0.00 H new ATOM 0 HG2 MET A 453 18.378 9.456 2.596 1.00 0.00 H new ATOM 0 HG3 MET A 453 17.430 10.721 1.838 1.00 0.00 H new ATOM 0 HE1 MET A 453 20.174 12.188 -0.520 1.00 0.00 H new ATOM 0 HE2 MET A 453 18.471 11.841 -0.906 1.00 0.00 H new ATOM 0 HE3 MET A 453 18.900 12.550 0.669 1.00 0.00 H new ATOM 809 N GLY A 454 15.692 12.082 3.448 1.00 0.00 N ATOM 810 CA GLY A 454 14.429 11.445 3.782 1.00 0.00 C ATOM 811 C GLY A 454 13.610 11.159 2.521 1.00 0.00 C ATOM 812 O GLY A 454 13.915 11.677 1.448 1.00 0.00 O ATOM 0 H GLY A 454 15.619 12.853 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 454 14.617 10.514 4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 454 13.859 12.088 4.452 1.00 0.00 H new ATOM 816 N VAL A 455 12.587 10.335 2.694 1.00 0.00 N ATOM 817 CA VAL A 455 11.721 9.974 1.584 1.00 0.00 C ATOM 818 C VAL A 455 10.261 10.175 1.994 1.00 0.00 C ATOM 819 O VAL A 455 9.904 9.965 3.152 1.00 0.00 O ATOM 820 CB VAL A 455 12.023 8.545 1.129 1.00 0.00 C ATOM 821 CG1 VAL A 455 11.416 7.523 2.092 1.00 0.00 C ATOM 822 CG2 VAL A 455 11.532 8.310 -0.301 1.00 0.00 C ATOM 0 H VAL A 455 12.338 9.907 3.586 1.00 0.00 H new ATOM 0 HA VAL A 455 11.909 10.621 0.727 1.00 0.00 H new ATOM 0 HB VAL A 455 13.105 8.412 1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 455 11.645 6.515 1.745 1.00 0.00 H new ATOM 0 HG12 VAL A 455 11.835 7.668 3.088 1.00 0.00 H new ATOM 0 HG13 VAL A 455 10.335 7.656 2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 455 11.759 7.287 -0.600 1.00 0.00 H new ATOM 0 HG22 VAL A 455 10.455 8.471 -0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 455 12.032 9.005 -0.976 1.00 0.00 H new ATOM 832 N LYS A 456 9.457 10.580 1.023 1.00 0.00 N ATOM 833 CA LYS A 456 8.044 10.812 1.269 1.00 0.00 C ATOM 834 C LYS A 456 7.304 9.473 1.270 1.00 0.00 C ATOM 835 O LYS A 456 7.830 8.469 0.790 1.00 0.00 O ATOM 836 CB LYS A 456 7.484 11.823 0.265 1.00 0.00 C ATOM 837 CG LYS A 456 7.735 13.257 0.734 1.00 0.00 C ATOM 838 CD LYS A 456 6.968 14.259 -0.131 1.00 0.00 C ATOM 839 CE LYS A 456 7.486 14.251 -1.570 1.00 0.00 C ATOM 840 NZ LYS A 456 6.358 14.278 -2.528 1.00 0.00 N ATOM 0 H LYS A 456 9.757 10.754 0.064 1.00 0.00 H new ATOM 0 HA LYS A 456 7.897 11.259 2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 456 7.948 11.669 -0.709 1.00 0.00 H new ATOM 0 HB3 LYS A 456 6.414 11.660 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 456 7.430 13.362 1.775 1.00 0.00 H new ATOM 0 HG3 LYS A 456 8.802 13.476 0.691 1.00 0.00 H new ATOM 0 HD2 LYS A 456 5.906 14.014 -0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 456 7.068 15.260 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 456 8.131 15.114 -1.735 1.00 0.00 H new ATOM 0 HE3 LYS A 456 8.093 13.362 -1.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 456 6.728 14.272 -3.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 456 5.758 13.442 -2.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 456 5.795 15.139 -2.377 1.00 0.00 H new ATOM 854 N GLU A 457 6.097 9.500 1.815 1.00 0.00 N ATOM 855 CA GLU A 457 5.280 8.301 1.885 1.00 0.00 C ATOM 856 C GLU A 457 5.050 7.732 0.483 1.00 0.00 C ATOM 857 O GLU A 457 5.164 6.526 0.272 1.00 0.00 O ATOM 858 CB GLU A 457 3.950 8.583 2.586 1.00 0.00 C ATOM 859 CG GLU A 457 2.993 7.398 2.444 1.00 0.00 C ATOM 860 CD GLU A 457 1.875 7.469 3.487 1.00 0.00 C ATOM 861 OE1 GLU A 457 1.280 8.562 3.608 1.00 0.00 O ATOM 862 OE2 GLU A 457 1.639 6.428 4.138 1.00 0.00 O ATOM 0 H GLU A 457 5.665 10.334 2.213 1.00 0.00 H new ATOM 0 HA GLU A 457 5.814 7.556 2.476 1.00 0.00 H new ATOM 0 HB2 GLU A 457 4.128 8.787 3.642 1.00 0.00 H new ATOM 0 HB3 GLU A 457 3.493 9.477 2.161 1.00 0.00 H new ATOM 0 HG2 GLU A 457 2.562 7.392 1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 457 3.544 6.465 2.559 1.00 0.00 H new ATOM 869 N SER A 458 4.731 8.629 -0.439 1.00 0.00 N ATOM 870 CA SER A 458 4.485 8.231 -1.815 1.00 0.00 C ATOM 871 C SER A 458 5.705 7.498 -2.375 1.00 0.00 C ATOM 872 O SER A 458 5.564 6.518 -3.105 1.00 0.00 O ATOM 873 CB SER A 458 4.148 9.443 -2.686 1.00 0.00 C ATOM 874 OG SER A 458 3.292 9.099 -3.772 1.00 0.00 O ATOM 0 H SER A 458 4.637 9.629 -0.260 1.00 0.00 H new ATOM 0 HA SER A 458 3.628 7.558 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 458 3.668 10.207 -2.074 1.00 0.00 H new ATOM 0 HB3 SER A 458 5.069 9.878 -3.074 1.00 0.00 H new ATOM 0 HG SER A 458 3.099 9.900 -4.303 1.00 0.00 H new ATOM 880 N ASP A 459 6.876 8.000 -2.011 1.00 0.00 N ATOM 881 CA ASP A 459 8.120 7.405 -2.468 1.00 0.00 C ATOM 882 C ASP A 459 8.299 6.037 -1.807 1.00 0.00 C ATOM 883 O ASP A 459 8.831 5.112 -2.419 1.00 0.00 O ATOM 884 CB ASP A 459 9.320 8.275 -2.086 1.00 0.00 C ATOM 885 CG ASP A 459 9.461 9.569 -2.890 1.00 0.00 C ATOM 886 OD1 ASP A 459 8.736 9.692 -3.900 1.00 0.00 O ATOM 887 OD2 ASP A 459 10.292 10.406 -2.475 1.00 0.00 O ATOM 0 H ASP A 459 6.989 8.812 -1.405 1.00 0.00 H new ATOM 0 HA ASP A 459 8.071 7.314 -3.553 1.00 0.00 H new ATOM 0 HB2 ASP A 459 9.244 8.528 -1.029 1.00 0.00 H new ATOM 0 HB3 ASP A 459 10.230 7.687 -2.209 1.00 0.00 H new ATOM 892 N TRP A 460 7.844 5.951 -0.565 1.00 0.00 N ATOM 893 CA TRP A 460 7.947 4.712 0.186 1.00 0.00 C ATOM 894 C TRP A 460 7.311 3.599 -0.649 1.00 0.00 C ATOM 895 O TRP A 460 7.821 2.480 -0.691 1.00 0.00 O ATOM 896 CB TRP A 460 7.314 4.856 1.571 1.00 0.00 C ATOM 897 CG TRP A 460 7.547 3.654 2.490 1.00 0.00 C ATOM 898 CD1 TRP A 460 8.196 2.516 2.211 1.00 0.00 C ATOM 899 CD2 TRP A 460 7.102 3.518 3.856 1.00 0.00 C ATOM 900 NE1 TRP A 460 8.202 1.659 3.292 1.00 0.00 N ATOM 901 CE2 TRP A 460 7.516 2.288 4.325 1.00 0.00 C ATOM 902 CE3 TRP A 460 6.374 4.404 4.669 1.00 0.00 C ATOM 903 CZ2 TRP A 460 7.250 1.832 5.622 1.00 0.00 C ATOM 904 CZ3 TRP A 460 6.117 3.935 5.962 1.00 0.00 C ATOM 905 CH2 TRP A 460 6.526 2.699 6.449 1.00 0.00 C ATOM 0 H TRP A 460 7.403 6.720 -0.060 1.00 0.00 H new ATOM 0 HA TRP A 460 8.991 4.457 0.368 1.00 0.00 H new ATOM 0 HB2 TRP A 460 7.713 5.750 2.051 1.00 0.00 H new ATOM 0 HB3 TRP A 460 6.241 5.009 1.455 1.00 0.00 H new ATOM 0 HD1 TRP A 460 8.657 2.297 1.259 1.00 0.00 H new ATOM 0 HE1 TRP A 460 8.631 0.734 3.327 1.00 0.00 H new ATOM 0 HE3 TRP A 460 6.039 5.371 4.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 460 7.585 0.864 5.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 460 5.562 4.579 6.628 1.00 0.00 H new ATOM 0 HH2 TRP A 460 6.286 2.409 7.461 1.00 0.00 H new ATOM 1075 N ARG A 470 15.573 9.304 -4.083 1.00 0.00 N ATOM 1076 CA ARG A 470 16.213 9.850 -2.899 1.00 0.00 C ATOM 1077 C ARG A 470 16.282 11.376 -2.989 1.00 0.00 C ATOM 1078 O ARG A 470 16.408 11.932 -4.079 1.00 0.00 O ATOM 1079 CB ARG A 470 17.627 9.291 -2.730 1.00 0.00 C ATOM 1080 CG ARG A 470 17.603 7.767 -2.601 1.00 0.00 C ATOM 1081 CD ARG A 470 18.394 7.308 -1.374 1.00 0.00 C ATOM 1082 NE ARG A 470 19.791 7.003 -1.758 1.00 0.00 N ATOM 1083 CZ ARG A 470 20.731 6.584 -0.900 1.00 0.00 C ATOM 1084 NH1 ARG A 470 20.430 6.417 0.395 1.00 0.00 N ATOM 1085 NH2 ARG A 470 21.972 6.332 -1.337 1.00 0.00 N ATOM 0 HA ARG A 470 15.615 9.560 -2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 470 18.240 9.577 -3.585 1.00 0.00 H new ATOM 0 HB3 ARG A 470 18.091 9.727 -1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 470 16.572 7.421 -2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 470 18.024 7.316 -3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 470 18.379 8.085 -0.610 1.00 0.00 H new ATOM 0 HD3 ARG A 470 17.926 6.425 -0.939 1.00 0.00 H new ATOM 0 HE ARG A 470 20.054 7.119 -2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 470 19.485 6.609 0.728 1.00 0.00 H new ATOM 0 HH12 ARG A 470 21.146 6.098 1.048 1.00 0.00 H new ATOM 0 HH21 ARG A 470 22.201 6.459 -2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 470 22.688 6.013 -0.684 1.00 0.00 H new ATOM 1099 N GLY A 471 16.197 12.010 -1.829 1.00 0.00 N ATOM 1100 CA GLY A 471 16.249 13.461 -1.763 1.00 0.00 C ATOM 1101 C GLY A 471 16.648 13.932 -0.363 1.00 0.00 C ATOM 1102 O GLY A 471 16.896 13.116 0.523 1.00 0.00 O ATOM 0 H GLY A 471 16.092 11.546 -0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 471 16.964 13.837 -2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 471 15.276 13.876 -2.027 1.00 0.00 H new ATOM 1106 N VAL A 472 16.697 15.247 -0.209 1.00 0.00 N ATOM 1107 CA VAL A 472 17.062 15.837 1.068 1.00 0.00 C ATOM 1108 C VAL A 472 15.946 16.778 1.528 1.00 0.00 C ATOM 1109 O VAL A 472 15.173 17.275 0.711 1.00 0.00 O ATOM 1110 CB VAL A 472 18.421 16.531 0.955 1.00 0.00 C ATOM 1111 CG1 VAL A 472 18.558 17.641 1.999 1.00 0.00 C ATOM 1112 CG2 VAL A 472 19.564 15.521 1.074 1.00 0.00 C ATOM 0 H VAL A 472 16.490 15.920 -0.947 1.00 0.00 H new ATOM 0 HA VAL A 472 17.170 15.064 1.829 1.00 0.00 H new ATOM 0 HB VAL A 472 18.482 16.990 -0.032 1.00 0.00 H new ATOM 0 HG11 VAL A 472 19.533 18.118 1.897 1.00 0.00 H new ATOM 0 HG12 VAL A 472 17.773 18.382 1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 472 18.466 17.214 2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 472 20.519 16.040 0.990 1.00 0.00 H new ATOM 0 HG22 VAL A 472 19.507 15.019 2.040 1.00 0.00 H new ATOM 0 HG23 VAL A 472 19.482 14.783 0.276 1.00 0.00 H new ATOM 1122 N PHE A 473 15.899 16.994 2.834 1.00 0.00 N ATOM 1123 CA PHE A 473 14.891 17.866 3.412 1.00 0.00 C ATOM 1124 C PHE A 473 15.306 18.334 4.808 1.00 0.00 C ATOM 1125 O PHE A 473 15.990 17.611 5.531 1.00 0.00 O ATOM 1126 CB PHE A 473 13.602 17.049 3.523 1.00 0.00 C ATOM 1127 CG PHE A 473 13.603 16.037 4.670 1.00 0.00 C ATOM 1128 CD1 PHE A 473 14.414 14.947 4.614 1.00 0.00 C ATOM 1129 CD2 PHE A 473 12.794 16.228 5.746 1.00 0.00 C ATOM 1130 CE1 PHE A 473 14.416 14.007 5.679 1.00 0.00 C ATOM 1131 CE2 PHE A 473 12.796 15.289 6.811 1.00 0.00 C ATOM 1132 CZ PHE A 473 13.606 14.198 6.755 1.00 0.00 C ATOM 0 H PHE A 473 16.543 16.580 3.508 1.00 0.00 H new ATOM 0 HA PHE A 473 14.760 18.749 2.786 1.00 0.00 H new ATOM 0 HB2 PHE A 473 12.762 17.731 3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 473 13.438 16.519 2.585 1.00 0.00 H new ATOM 0 HD1 PHE A 473 15.057 14.796 3.759 1.00 0.00 H new ATOM 0 HD2 PHE A 473 12.150 17.094 5.791 1.00 0.00 H new ATOM 0 HE1 PHE A 473 15.060 13.141 5.634 1.00 0.00 H new ATOM 0 HE2 PHE A 473 12.154 15.441 7.666 1.00 0.00 H new ATOM 0 HZ PHE A 473 13.606 13.483 7.565 1.00 0.00 H new ATOM 1142 N PRO A 474 14.862 19.572 5.156 1.00 0.00 N ATOM 1143 CA PRO A 474 15.180 20.144 6.453 1.00 0.00 C ATOM 1144 C PRO A 474 14.343 19.496 7.558 1.00 0.00 C ATOM 1145 O PRO A 474 13.120 19.629 7.575 1.00 0.00 O ATOM 1146 CB PRO A 474 14.913 21.633 6.302 1.00 0.00 C ATOM 1147 CG PRO A 474 14.019 21.775 5.081 1.00 0.00 C ATOM 1148 CD PRO A 474 14.049 20.456 4.326 1.00 0.00 C ATOM 0 HA PRO A 474 16.214 19.966 6.749 1.00 0.00 H new ATOM 0 HB2 PRO A 474 14.427 22.035 7.191 1.00 0.00 H new ATOM 0 HB3 PRO A 474 15.844 22.185 6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 474 13.000 22.021 5.380 1.00 0.00 H new ATOM 0 HG3 PRO A 474 14.369 22.588 4.444 1.00 0.00 H new ATOM 0 HD2 PRO A 474 13.045 20.056 4.188 1.00 0.00 H new ATOM 0 HD3 PRO A 474 14.483 20.578 3.334 1.00 0.00 H new ATOM 1156 N GLU A 475 15.035 18.809 8.454 1.00 0.00 N ATOM 1157 CA GLU A 475 14.372 18.140 9.560 1.00 0.00 C ATOM 1158 C GLU A 475 13.775 19.170 10.522 1.00 0.00 C ATOM 1159 O GLU A 475 12.734 18.926 11.131 1.00 0.00 O ATOM 1160 CB GLU A 475 15.334 17.201 10.290 1.00 0.00 C ATOM 1161 CG GLU A 475 14.791 16.824 11.670 1.00 0.00 C ATOM 1162 CD GLU A 475 15.002 15.336 11.954 1.00 0.00 C ATOM 1163 OE1 GLU A 475 14.172 14.541 11.462 1.00 0.00 O ATOM 1164 OE2 GLU A 475 15.988 15.026 12.657 1.00 0.00 O ATOM 0 H GLU A 475 16.049 18.701 8.437 1.00 0.00 H new ATOM 0 HA GLU A 475 13.560 17.533 9.158 1.00 0.00 H new ATOM 0 HB2 GLU A 475 15.488 16.299 9.697 1.00 0.00 H new ATOM 0 HB3 GLU A 475 16.306 17.682 10.397 1.00 0.00 H new ATOM 0 HG2 GLU A 475 15.290 17.418 12.436 1.00 0.00 H new ATOM 0 HG3 GLU A 475 13.728 17.061 11.724 1.00 0.00 H new ATOM 1171 N ASN A 476 14.460 20.299 10.629 1.00 0.00 N ATOM 1172 CA ASN A 476 14.011 21.366 11.507 1.00 0.00 C ATOM 1173 C ASN A 476 12.713 21.961 10.956 1.00 0.00 C ATOM 1174 O ASN A 476 12.060 22.760 11.625 1.00 0.00 O ATOM 1175 CB ASN A 476 15.049 22.488 11.586 1.00 0.00 C ATOM 1176 CG ASN A 476 16.469 21.919 11.617 1.00 0.00 C ATOM 1177 OD1 ASN A 476 17.338 22.595 10.871 1.00 0.00 O flip ATOM 1178 ND2 ASN A 476 16.756 20.933 12.275 1.00 0.00 N flip ATOM 0 H ASN A 476 15.323 20.498 10.122 1.00 0.00 H new ATOM 0 HA ASN A 476 13.860 20.944 12.501 1.00 0.00 H new ATOM 0 HB2 ASN A 476 14.938 23.152 10.729 1.00 0.00 H new ATOM 0 HB3 ASN A 476 14.874 23.088 12.479 1.00 0.00 H new ATOM 0 HD21 ASN A 476 16.039 20.461 12.826 1.00 0.00 H new ATOM 0 HD22 ASN A 476 17.713 20.580 12.274 1.00 0.00 H new ATOM 1185 N PHE A 477 12.379 21.549 9.742 1.00 0.00 N ATOM 1186 CA PHE A 477 11.171 22.031 9.094 1.00 0.00 C ATOM 1187 C PHE A 477 10.077 20.961 9.108 1.00 0.00 C ATOM 1188 O PHE A 477 8.985 21.178 8.586 1.00 0.00 O ATOM 1189 CB PHE A 477 11.538 22.349 7.644 1.00 0.00 C ATOM 1190 CG PHE A 477 10.459 21.965 6.630 1.00 0.00 C ATOM 1191 CD1 PHE A 477 10.298 20.664 6.268 1.00 0.00 C ATOM 1192 CD2 PHE A 477 9.660 22.924 6.090 1.00 0.00 C ATOM 1193 CE1 PHE A 477 9.296 20.307 5.327 1.00 0.00 C ATOM 1194 CE2 PHE A 477 8.658 22.568 5.150 1.00 0.00 C ATOM 1195 CZ PHE A 477 8.497 21.267 4.788 1.00 0.00 C ATOM 0 H PHE A 477 12.924 20.887 9.190 1.00 0.00 H new ATOM 0 HA PHE A 477 10.791 22.907 9.619 1.00 0.00 H new ATOM 0 HB2 PHE A 477 11.740 23.417 7.557 1.00 0.00 H new ATOM 0 HB3 PHE A 477 12.461 21.828 7.391 1.00 0.00 H new ATOM 0 HD1 PHE A 477 10.932 19.902 6.696 1.00 0.00 H new ATOM 0 HD2 PHE A 477 9.788 23.957 6.377 1.00 0.00 H new ATOM 0 HE1 PHE A 477 9.168 19.274 5.039 1.00 0.00 H new ATOM 0 HE2 PHE A 477 8.023 23.330 4.722 1.00 0.00 H new ATOM 0 HZ PHE A 477 7.735 20.996 4.073 1.00 0.00 H new ATOM 1205 N THR A 478 10.409 19.829 9.711 1.00 0.00 N ATOM 1206 CA THR A 478 9.468 18.725 9.800 1.00 0.00 C ATOM 1207 C THR A 478 9.299 18.284 11.255 1.00 0.00 C ATOM 1208 O THR A 478 9.967 18.805 12.147 1.00 0.00 O ATOM 1209 CB THR A 478 9.963 17.607 8.880 1.00 0.00 C ATOM 1210 OG1 THR A 478 11.383 17.676 8.982 1.00 0.00 O ATOM 1211 CG2 THR A 478 9.681 17.895 7.404 1.00 0.00 C ATOM 0 H THR A 478 11.316 19.652 10.143 1.00 0.00 H new ATOM 0 HA THR A 478 8.474 19.024 9.467 1.00 0.00 H new ATOM 0 HB THR A 478 9.489 16.667 9.163 1.00 0.00 H new ATOM 0 HG1 THR A 478 11.729 18.305 8.315 1.00 0.00 H new ATOM 0 HG21 THR A 478 10.052 17.071 6.795 1.00 0.00 H new ATOM 0 HG22 THR A 478 8.607 18.003 7.253 1.00 0.00 H new ATOM 0 HG23 THR A 478 10.183 18.817 7.111 1.00 0.00 H new ATOM 1219 N GLU A 479 8.402 17.328 11.450 1.00 0.00 N ATOM 1220 CA GLU A 479 8.137 16.811 12.781 1.00 0.00 C ATOM 1221 C GLU A 479 8.374 15.300 12.821 1.00 0.00 C ATOM 1222 O GLU A 479 8.008 14.586 11.889 1.00 0.00 O ATOM 1223 CB GLU A 479 6.715 17.155 13.230 1.00 0.00 C ATOM 1224 CG GLU A 479 6.665 17.426 14.735 1.00 0.00 C ATOM 1225 CD GLU A 479 5.514 16.660 15.391 1.00 0.00 C ATOM 1226 OE1 GLU A 479 4.386 16.768 14.863 1.00 0.00 O ATOM 1227 OE2 GLU A 479 5.789 15.985 16.407 1.00 0.00 O ATOM 0 H GLU A 479 7.850 16.898 10.708 1.00 0.00 H new ATOM 0 HA GLU A 479 8.828 17.286 13.478 1.00 0.00 H new ATOM 0 HB2 GLU A 479 6.361 18.031 12.687 1.00 0.00 H new ATOM 0 HB3 GLU A 479 6.043 16.333 12.982 1.00 0.00 H new ATOM 0 HG2 GLU A 479 7.610 17.133 15.193 1.00 0.00 H new ATOM 0 HG3 GLU A 479 6.543 18.495 14.912 1.00 0.00 H new ATOM 1234 N ARG A 480 8.985 14.858 13.911 1.00 0.00 N ATOM 1235 CA ARG A 480 9.275 13.445 14.084 1.00 0.00 C ATOM 1236 C ARG A 480 8.021 12.697 14.540 1.00 0.00 C ATOM 1237 O ARG A 480 7.359 13.110 15.492 1.00 0.00 O ATOM 1238 CB ARG A 480 10.388 13.234 15.113 1.00 0.00 C ATOM 1239 CG ARG A 480 11.705 13.845 14.629 1.00 0.00 C ATOM 1240 CD ARG A 480 12.884 12.920 14.936 1.00 0.00 C ATOM 1241 NE ARG A 480 13.516 13.313 16.216 1.00 0.00 N ATOM 1242 CZ ARG A 480 14.298 14.390 16.368 1.00 0.00 C ATOM 1243 NH1 ARG A 480 14.549 15.189 15.322 1.00 0.00 N ATOM 1244 NH2 ARG A 480 14.829 14.669 17.566 1.00 0.00 N ATOM 0 H ARG A 480 9.287 15.453 14.682 1.00 0.00 H new ATOM 0 HA ARG A 480 9.605 13.054 13.122 1.00 0.00 H new ATOM 0 HB2 ARG A 480 10.101 13.686 16.063 1.00 0.00 H new ATOM 0 HB3 ARG A 480 10.523 12.168 15.295 1.00 0.00 H new ATOM 0 HG2 ARG A 480 11.652 14.029 13.556 1.00 0.00 H new ATOM 0 HG3 ARG A 480 11.861 14.810 15.110 1.00 0.00 H new ATOM 0 HD2 ARG A 480 12.541 11.887 14.992 1.00 0.00 H new ATOM 0 HD3 ARG A 480 13.615 12.970 14.129 1.00 0.00 H new ATOM 0 HE ARG A 480 13.345 12.727 17.033 1.00 0.00 H new ATOM 0 HH11 ARG A 480 14.145 14.977 14.410 1.00 0.00 H new ATOM 0 HH12 ARG A 480 15.144 16.009 15.438 1.00 0.00 H new ATOM 0 HH21 ARG A 480 14.638 14.061 18.363 1.00 0.00 H new ATOM 0 HH22 ARG A 480 15.424 15.489 17.681 1.00 0.00 H new ATOM 1258 N VAL A 481 7.731 11.611 13.839 1.00 0.00 N ATOM 1259 CA VAL A 481 6.567 10.802 14.160 1.00 0.00 C ATOM 1260 C VAL A 481 7.026 9.422 14.636 1.00 0.00 C ATOM 1261 O VAL A 481 7.975 8.858 14.093 1.00 0.00 O ATOM 1262 CB VAL A 481 5.627 10.737 12.955 1.00 0.00 C ATOM 1263 CG1 VAL A 481 4.279 10.124 13.343 1.00 0.00 C ATOM 1264 CG2 VAL A 481 5.440 12.120 12.329 1.00 0.00 C ATOM 0 H VAL A 481 8.282 11.272 13.050 1.00 0.00 H new ATOM 0 HA VAL A 481 6.000 11.254 14.974 1.00 0.00 H new ATOM 0 HB VAL A 481 6.086 10.091 12.207 1.00 0.00 H new ATOM 0 HG11 VAL A 481 3.630 10.090 12.468 1.00 0.00 H new ATOM 0 HG12 VAL A 481 4.434 9.113 13.720 1.00 0.00 H new ATOM 0 HG13 VAL A 481 3.812 10.732 14.118 1.00 0.00 H new ATOM 0 HG21 VAL A 481 4.767 12.045 11.475 1.00 0.00 H new ATOM 0 HG22 VAL A 481 5.014 12.799 13.068 1.00 0.00 H new ATOM 0 HG23 VAL A 481 6.405 12.503 11.998 1.00 0.00 H new