USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 480 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 GLN :FLIP amide:sc= -0.485 F(o=-3,f=-0.3) USER MOD Set 1.2: A 72 GLN :FLIP amide:sc= 0.18 F(o=-1.9,f=-0.3) USER MOD Set 2.1: A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 53 TYR OH : rot 180:sc= -0.218 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 143:sc= -0.591 (180deg=-1.89!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.143 X(o=-0.14,f=0.025) USER MOD Single : A 43 CYS SG : rot -101:sc= -1.37 USER MOD Single : A 49 ASN :FLIP amide:sc= -0.376 F(o=-1.1,f=-0.38) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.637 F(o=-1.6!,f=-0.64) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -10:sc= -0.0241 USER MOD Single : A 63 GLN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.464 -7.262 3.491 1.00 0.00 N ATOM 219 CA TYR A 17 1.310 -6.074 2.659 1.00 0.00 C ATOM 220 C TYR A 17 -0.090 -6.011 2.056 1.00 0.00 C ATOM 221 O TYR A 17 -0.551 -6.961 1.424 1.00 0.00 O ATOM 222 CB TYR A 17 2.358 -6.067 1.545 1.00 0.00 C ATOM 223 CG TYR A 17 3.772 -6.262 2.043 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.463 -5.223 2.655 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.418 -7.484 1.902 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.756 -5.396 3.112 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.709 -7.667 2.357 1.00 0.00 C ATOM 228 CZ TYR A 17 6.374 -6.620 2.960 1.00 0.00 C ATOM 229 OH TYR A 17 7.662 -6.798 3.412 1.00 0.00 O ATOM 0 HA TYR A 17 1.455 -5.197 3.290 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.122 -6.855 0.830 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.298 -5.121 1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.981 -4.264 2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.901 -8.305 1.428 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.279 -4.578 3.585 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.195 -8.624 2.241 1.00 0.00 H new ATOM 0 HH TYR A 17 7.949 -7.717 3.229 1.00 0.00 H new ATOM 239 N GLY A 18 -0.763 -4.881 2.256 1.00 0.00 N ATOM 240 CA GLY A 18 -2.103 -4.712 1.726 1.00 0.00 C ATOM 241 C GLY A 18 -2.114 -4.538 0.220 1.00 0.00 C ATOM 242 O GLY A 18 -1.068 -4.323 -0.393 1.00 0.00 O ATOM 0 H GLY A 18 -0.404 -4.080 2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.708 -5.579 1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.568 -3.843 2.192 1.00 0.00 H new ATOM 246 N GLU A 19 -3.297 -4.631 -0.378 1.00 0.00 N ATOM 247 CA GLU A 19 -3.437 -4.484 -1.822 1.00 0.00 C ATOM 248 C GLU A 19 -4.399 -3.350 -2.162 1.00 0.00 C ATOM 249 O GLU A 19 -5.463 -3.220 -1.557 1.00 0.00 O ATOM 250 CB GLU A 19 -3.932 -5.792 -2.444 1.00 0.00 C ATOM 251 CG GLU A 19 -3.905 -5.791 -3.964 1.00 0.00 C ATOM 252 CD GLU A 19 -2.529 -5.486 -4.522 1.00 0.00 C ATOM 253 OE1 GLU A 19 -1.529 -5.867 -3.876 1.00 0.00 O ATOM 254 OE2 GLU A 19 -2.450 -4.866 -5.602 1.00 0.00 O ATOM 0 H GLU A 19 -4.172 -4.807 0.115 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.457 -4.242 -2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.317 -6.614 -2.078 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.951 -5.982 -2.107 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.234 -6.763 -4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.616 -5.053 -4.336 1.00 0.00 H new ATOM 261 N ALA A 20 -4.016 -2.530 -3.135 1.00 0.00 N ATOM 262 CA ALA A 20 -4.843 -1.406 -3.558 1.00 0.00 C ATOM 263 C ALA A 20 -4.658 -1.115 -5.044 1.00 0.00 C ATOM 264 O ALA A 20 -3.769 -1.672 -5.688 1.00 0.00 O ATOM 265 CB ALA A 20 -4.520 -0.171 -2.731 1.00 0.00 C ATOM 0 H ALA A 20 -3.138 -2.623 -3.646 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.887 -1.675 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.145 0.660 -3.058 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.713 -0.377 -1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.470 0.091 -2.863 1.00 0.00 H new ATOM 271 N VAL A 21 -5.501 -0.240 -5.581 1.00 0.00 N ATOM 272 CA VAL A 21 -5.428 0.126 -6.989 1.00 0.00 C ATOM 273 C VAL A 21 -5.685 1.616 -7.185 1.00 0.00 C ATOM 274 O VAL A 21 -6.643 2.167 -6.644 1.00 0.00 O ATOM 275 CB VAL A 21 -6.443 -0.673 -7.830 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.441 -0.188 -9.272 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.139 -2.162 -7.759 1.00 0.00 C ATOM 0 H VAL A 21 -6.243 0.229 -5.061 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.419 -0.113 -7.325 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.439 -0.509 -7.418 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.164 -0.764 -9.850 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.711 0.868 -9.301 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.447 -0.320 -9.699 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.865 -2.711 -8.358 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.136 -2.347 -8.144 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.197 -2.496 -6.723 1.00 0.00 H new ATOM 287 N ALA A 22 -4.823 2.262 -7.963 1.00 0.00 N ATOM 288 CA ALA A 22 -4.957 3.688 -8.233 1.00 0.00 C ATOM 289 C ALA A 22 -6.169 3.969 -9.115 1.00 0.00 C ATOM 290 O ALA A 22 -6.135 3.732 -10.323 1.00 0.00 O ATOM 291 CB ALA A 22 -3.692 4.224 -8.885 1.00 0.00 C ATOM 0 H ALA A 22 -4.024 1.820 -8.418 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.106 4.199 -7.282 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.807 5.290 -9.081 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.844 4.067 -8.218 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.517 3.700 -9.824 1.00 0.00 H new ATOM 297 N GLN A 23 -7.236 4.473 -8.505 1.00 0.00 N ATOM 298 CA GLN A 23 -8.459 4.783 -9.236 1.00 0.00 C ATOM 299 C GLN A 23 -8.337 6.122 -9.955 1.00 0.00 C ATOM 300 O GLN A 23 -8.635 6.229 -11.145 1.00 0.00 O ATOM 301 CB GLN A 23 -9.655 4.809 -8.284 1.00 0.00 C ATOM 302 CG GLN A 23 -10.031 3.439 -7.742 1.00 0.00 C ATOM 303 CD GLN A 23 -10.584 2.519 -8.812 1.00 0.00 C ATOM 304 OE1 GLN A 23 -10.561 1.218 -8.546 1.00 0.00 O flip ATOM 305 NE2 GLN A 23 -11.026 2.972 -9.868 1.00 0.00 N flip ATOM 0 H GLN A 23 -7.279 4.676 -7.506 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.615 4.003 -9.981 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.429 5.472 -7.449 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.514 5.233 -8.804 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.153 2.978 -7.290 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.772 3.556 -6.951 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.025 3.979 -10.031 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.394 2.340 -10.580 1.00 0.00 H new ATOM 314 N TYR A 24 -7.899 7.142 -9.225 1.00 0.00 N ATOM 315 CA TYR A 24 -7.741 8.476 -9.794 1.00 0.00 C ATOM 316 C TYR A 24 -6.325 8.998 -9.571 1.00 0.00 C ATOM 317 O TYR A 24 -5.747 8.823 -8.498 1.00 0.00 O ATOM 318 CB TYR A 24 -8.755 9.440 -9.176 1.00 0.00 C ATOM 319 CG TYR A 24 -10.165 8.893 -9.139 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.571 8.033 -8.128 1.00 0.00 C ATOM 321 CD2 TYR A 24 -11.091 9.240 -10.116 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.858 7.531 -8.091 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.379 8.744 -10.087 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.758 7.890 -9.072 1.00 0.00 C ATOM 325 OH TYR A 24 -14.041 7.393 -9.039 1.00 0.00 O ATOM 0 H TYR A 24 -7.647 7.071 -8.239 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.920 8.410 -10.867 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.441 9.682 -8.161 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.750 10.371 -9.742 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.869 7.751 -7.357 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.798 9.909 -10.911 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.157 6.861 -7.298 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.086 9.023 -10.854 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.548 7.744 -9.801 1.00 0.00 H new ATOM 335 N THR A 25 -5.771 9.643 -10.594 1.00 0.00 N ATOM 336 CA THR A 25 -4.423 10.191 -10.512 1.00 0.00 C ATOM 337 C THR A 25 -4.335 11.277 -9.445 1.00 0.00 C ATOM 338 O THR A 25 -5.184 12.166 -9.377 1.00 0.00 O ATOM 339 CB THR A 25 -3.973 10.778 -11.863 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.049 9.776 -12.882 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.551 11.312 -11.774 1.00 0.00 C ATOM 0 H THR A 25 -6.236 9.798 -11.489 1.00 0.00 H new ATOM 0 HA THR A 25 -3.762 9.367 -10.243 1.00 0.00 H new ATOM 0 HB THR A 25 -4.639 11.603 -12.116 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.763 10.158 -13.738 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.255 11.721 -12.740 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.503 12.095 -11.018 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.875 10.502 -11.501 1.00 0.00 H new ATOM 349 N PHE A 26 -3.303 11.199 -8.612 1.00 0.00 N ATOM 350 CA PHE A 26 -3.104 12.175 -7.547 1.00 0.00 C ATOM 351 C PHE A 26 -1.915 13.081 -7.854 1.00 0.00 C ATOM 352 O PHE A 26 -1.010 12.706 -8.601 1.00 0.00 O ATOM 353 CB PHE A 26 -2.886 11.465 -6.209 1.00 0.00 C ATOM 354 CG PHE A 26 -2.677 12.406 -5.058 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.748 13.077 -4.491 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.409 12.619 -4.541 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.559 13.945 -3.432 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.213 13.484 -3.482 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.290 14.147 -2.926 1.00 0.00 C ATOM 0 H PHE A 26 -2.591 10.470 -8.654 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.001 12.791 -7.482 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.748 10.832 -5.998 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.020 10.808 -6.292 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.743 12.920 -4.881 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.564 12.102 -4.971 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.402 14.464 -3.001 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.219 13.642 -3.089 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.140 14.822 -2.097 1.00 0.00 H new ATOM 369 N LYS A 27 -1.924 14.275 -7.273 1.00 0.00 N ATOM 370 CA LYS A 27 -0.847 15.236 -7.483 1.00 0.00 C ATOM 371 C LYS A 27 -0.192 15.616 -6.159 1.00 0.00 C ATOM 372 O LYS A 27 -0.874 15.868 -5.167 1.00 0.00 O ATOM 373 CB LYS A 27 -1.383 16.490 -8.178 1.00 0.00 C ATOM 374 CG LYS A 27 -0.310 17.521 -8.483 1.00 0.00 C ATOM 375 CD LYS A 27 -0.137 18.503 -7.336 1.00 0.00 C ATOM 376 CE LYS A 27 1.128 19.331 -7.498 1.00 0.00 C ATOM 377 NZ LYS A 27 2.353 18.532 -7.217 1.00 0.00 N ATOM 0 H LYS A 27 -2.665 14.601 -6.653 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.095 14.769 -8.119 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.871 16.199 -9.108 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.146 16.947 -7.547 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.636 17.016 -8.676 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.573 18.064 -9.391 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.002 19.164 -7.288 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.099 17.959 -6.392 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.176 19.725 -8.513 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.090 20.187 -6.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.111 18.818 -7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.658 18.698 -6.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.146 17.521 -7.349 1.00 0.00 H new ATOM 391 N GLY A 28 1.138 15.657 -6.151 1.00 0.00 N ATOM 392 CA GLY A 28 1.863 16.008 -4.945 1.00 0.00 C ATOM 393 C GLY A 28 3.302 16.393 -5.224 1.00 0.00 C ATOM 394 O GLY A 28 3.880 15.976 -6.228 1.00 0.00 O ATOM 0 H GLY A 28 1.725 15.453 -6.960 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.358 16.837 -4.450 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.843 15.165 -4.255 1.00 0.00 H new ATOM 398 N ASP A 29 3.882 17.194 -4.336 1.00 0.00 N ATOM 399 CA ASP A 29 5.262 17.636 -4.492 1.00 0.00 C ATOM 400 C ASP A 29 6.100 17.242 -3.278 1.00 0.00 C ATOM 401 O ASP A 29 7.234 16.783 -3.416 1.00 0.00 O ATOM 402 CB ASP A 29 5.315 19.150 -4.693 1.00 0.00 C ATOM 403 CG ASP A 29 4.284 19.882 -3.857 1.00 0.00 C ATOM 404 OD1 ASP A 29 3.098 19.885 -4.247 1.00 0.00 O ATOM 405 OD2 ASP A 29 4.664 20.454 -2.814 1.00 0.00 O ATOM 0 H ASP A 29 3.417 17.550 -3.501 1.00 0.00 H new ATOM 0 HA ASP A 29 5.677 17.145 -5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.310 19.513 -4.437 1.00 0.00 H new ATOM 0 HB3 ASP A 29 5.154 19.380 -5.746 1.00 0.00 H new ATOM 410 N LEU A 30 5.533 17.425 -2.091 1.00 0.00 N ATOM 411 CA LEU A 30 6.227 17.089 -0.852 1.00 0.00 C ATOM 412 C LEU A 30 6.480 15.588 -0.759 1.00 0.00 C ATOM 413 O LEU A 30 5.671 14.783 -1.221 1.00 0.00 O ATOM 414 CB LEU A 30 5.412 17.557 0.355 1.00 0.00 C ATOM 415 CG LEU A 30 5.083 19.050 0.405 1.00 0.00 C ATOM 416 CD1 LEU A 30 4.050 19.333 1.485 1.00 0.00 C ATOM 417 CD2 LEU A 30 6.346 19.866 0.646 1.00 0.00 C ATOM 0 H LEU A 30 4.595 17.804 -1.960 1.00 0.00 H new ATOM 0 HA LEU A 30 7.189 17.601 -0.853 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.476 16.998 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.959 17.295 1.261 1.00 0.00 H new ATOM 0 HG LEU A 30 4.662 19.343 -0.557 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.828 20.400 1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.137 18.777 1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.443 19.025 2.454 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.094 20.926 0.679 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.795 19.570 1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.055 19.687 -0.162 1.00 0.00 H new ATOM 429 N GLU A 31 7.605 15.219 -0.156 1.00 0.00 N ATOM 430 CA GLU A 31 7.964 13.814 -0.001 1.00 0.00 C ATOM 431 C GLU A 31 6.766 12.998 0.478 1.00 0.00 C ATOM 432 O GLU A 31 6.388 12.005 -0.146 1.00 0.00 O ATOM 433 CB GLU A 31 9.123 13.666 0.987 1.00 0.00 C ATOM 434 CG GLU A 31 9.775 12.293 0.959 1.00 0.00 C ATOM 435 CD GLU A 31 10.446 11.940 2.271 1.00 0.00 C ATOM 436 OE1 GLU A 31 9.793 12.077 3.327 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.624 11.527 2.243 1.00 0.00 O ATOM 0 H GLU A 31 8.284 15.873 0.233 1.00 0.00 H new ATOM 0 HA GLU A 31 8.276 13.435 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.877 14.422 0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.758 13.865 1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.021 11.541 0.727 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.513 12.262 0.158 1.00 0.00 H new ATOM 444 N VAL A 32 6.173 13.422 1.588 1.00 0.00 N ATOM 445 CA VAL A 32 5.018 12.732 2.151 1.00 0.00 C ATOM 446 C VAL A 32 3.926 12.547 1.104 1.00 0.00 C ATOM 447 O VAL A 32 3.332 11.475 0.998 1.00 0.00 O ATOM 448 CB VAL A 32 4.437 13.499 3.354 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.453 13.568 4.484 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.999 14.895 2.934 1.00 0.00 C ATOM 0 H VAL A 32 6.473 14.241 2.117 1.00 0.00 H new ATOM 0 HA VAL A 32 5.365 11.755 2.487 1.00 0.00 H new ATOM 0 HB VAL A 32 3.561 12.962 3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.025 14.113 5.325 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.714 12.558 4.801 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.349 14.082 4.137 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.591 15.423 3.796 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.857 15.444 2.545 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.235 14.819 2.160 1.00 0.00 H new ATOM 460 N GLU A 33 3.667 13.599 0.334 1.00 0.00 N ATOM 461 CA GLU A 33 2.644 13.551 -0.705 1.00 0.00 C ATOM 462 C GLU A 33 3.123 12.734 -1.902 1.00 0.00 C ATOM 463 O GLU A 33 3.816 13.248 -2.781 1.00 0.00 O ATOM 464 CB GLU A 33 2.275 14.966 -1.154 1.00 0.00 C ATOM 465 CG GLU A 33 1.751 15.845 -0.030 1.00 0.00 C ATOM 466 CD GLU A 33 1.078 17.104 -0.540 1.00 0.00 C ATOM 467 OE1 GLU A 33 0.389 17.031 -1.579 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.241 18.163 0.102 1.00 0.00 O ATOM 0 H GLU A 33 4.151 14.494 0.410 1.00 0.00 H new ATOM 0 HA GLU A 33 1.760 13.068 -0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.153 15.439 -1.594 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.520 14.904 -1.937 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.041 15.276 0.571 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.577 16.119 0.627 1.00 0.00 H new ATOM 475 N LEU A 34 2.748 11.460 -1.929 1.00 0.00 N ATOM 476 CA LEU A 34 3.138 10.571 -3.017 1.00 0.00 C ATOM 477 C LEU A 34 2.042 10.489 -4.074 1.00 0.00 C ATOM 478 O LEU A 34 0.865 10.329 -3.751 1.00 0.00 O ATOM 479 CB LEU A 34 3.444 9.172 -2.475 1.00 0.00 C ATOM 480 CG LEU A 34 3.457 8.041 -3.503 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.807 7.971 -4.201 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.127 6.713 -2.840 1.00 0.00 C ATOM 0 H LEU A 34 2.174 11.020 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 34 4.036 10.979 -3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.416 9.200 -1.983 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.706 8.932 -1.710 1.00 0.00 H new ATOM 0 HG LEU A 34 2.693 8.248 -4.253 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.798 7.160 -4.929 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.003 8.915 -4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.589 7.788 -3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.141 5.920 -3.587 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.866 6.498 -2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.137 6.768 -2.388 1.00 0.00 H new ATOM 494 N SER A 35 2.437 10.601 -5.339 1.00 0.00 N ATOM 495 CA SER A 35 1.488 10.542 -6.444 1.00 0.00 C ATOM 496 C SER A 35 1.544 9.183 -7.136 1.00 0.00 C ATOM 497 O SER A 35 2.403 8.355 -6.835 1.00 0.00 O ATOM 498 CB SER A 35 1.779 11.654 -7.454 1.00 0.00 C ATOM 499 OG SER A 35 3.142 11.648 -7.840 1.00 0.00 O ATOM 0 H SER A 35 3.408 10.733 -5.623 1.00 0.00 H new ATOM 0 HA SER A 35 0.486 10.683 -6.038 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.148 11.525 -8.333 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.525 12.621 -7.019 1.00 0.00 H new ATOM 0 HG SER A 35 3.302 12.367 -8.487 1.00 0.00 H new ATOM 505 N PHE A 36 0.620 8.962 -8.066 1.00 0.00 N ATOM 506 CA PHE A 36 0.562 7.705 -8.802 1.00 0.00 C ATOM 507 C PHE A 36 -0.424 7.799 -9.962 1.00 0.00 C ATOM 508 O PHE A 36 -1.421 8.518 -9.888 1.00 0.00 O ATOM 509 CB PHE A 36 0.161 6.561 -7.868 1.00 0.00 C ATOM 510 CG PHE A 36 -0.987 6.902 -6.961 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.267 7.049 -7.469 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.785 7.076 -5.602 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.326 7.362 -6.637 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.840 7.388 -4.765 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.112 7.533 -5.284 1.00 0.00 C ATOM 0 H PHE A 36 -0.098 9.637 -8.327 1.00 0.00 H new ATOM 0 HA PHE A 36 1.554 7.504 -9.207 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.106 5.690 -8.467 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.022 6.279 -7.261 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.440 6.918 -8.527 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.208 6.967 -5.192 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.320 7.473 -7.045 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.670 7.518 -3.706 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.937 7.780 -4.633 1.00 0.00 H new ATOM 525 N ARG A 37 -0.139 7.066 -11.035 1.00 0.00 N ATOM 526 CA ARG A 37 -1.000 7.068 -12.211 1.00 0.00 C ATOM 527 C ARG A 37 -2.024 5.939 -12.137 1.00 0.00 C ATOM 528 O ARG A 37 -1.703 4.820 -11.735 1.00 0.00 O ATOM 529 CB ARG A 37 -0.161 6.927 -13.482 1.00 0.00 C ATOM 530 CG ARG A 37 0.354 8.251 -14.022 1.00 0.00 C ATOM 531 CD ARG A 37 -0.682 8.934 -14.903 1.00 0.00 C ATOM 532 NE ARG A 37 -0.077 9.922 -15.792 1.00 0.00 N ATOM 533 CZ ARG A 37 -0.714 10.470 -16.821 1.00 0.00 C ATOM 534 NH1 ARG A 37 -1.966 10.128 -17.089 1.00 0.00 N ATOM 535 NH2 ARG A 37 -0.096 11.363 -17.585 1.00 0.00 N ATOM 0 H ARG A 37 0.681 6.464 -11.113 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.534 8.018 -12.239 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.687 6.274 -13.277 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.761 6.439 -14.251 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.616 8.907 -13.192 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.266 8.082 -14.595 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.205 8.184 -15.497 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.428 9.420 -14.275 1.00 0.00 H new ATOM 0 HE ARG A 37 0.886 10.207 -15.613 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.444 9.442 -16.504 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.452 10.551 -17.880 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.868 11.628 -17.382 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.585 11.784 -18.375 1.00 0.00 H new ATOM 549 N LYS A 38 -3.258 6.240 -12.527 1.00 0.00 N ATOM 550 CA LYS A 38 -4.330 5.252 -12.506 1.00 0.00 C ATOM 551 C LYS A 38 -3.839 3.906 -13.028 1.00 0.00 C ATOM 552 O LYS A 38 -3.084 3.843 -13.998 1.00 0.00 O ATOM 553 CB LYS A 38 -5.514 5.737 -13.346 1.00 0.00 C ATOM 554 CG LYS A 38 -6.705 4.795 -13.318 1.00 0.00 C ATOM 555 CD LYS A 38 -7.529 4.900 -14.590 1.00 0.00 C ATOM 556 CE LYS A 38 -8.995 4.583 -14.333 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.668 4.049 -15.549 1.00 0.00 N ATOM 0 H LYS A 38 -3.541 7.161 -12.862 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.654 5.124 -11.473 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.828 6.717 -12.985 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.188 5.867 -14.378 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.356 3.770 -13.193 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.332 5.026 -12.457 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.440 5.906 -15.000 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.133 4.214 -15.339 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.073 3.855 -13.525 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.509 5.485 -14.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.665 3.845 -15.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.616 4.754 -16.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.194 3.174 -15.852 1.00 0.00 H new ATOM 571 N GLY A 39 -4.275 2.829 -12.381 1.00 0.00 N ATOM 572 CA GLY A 39 -3.871 1.500 -12.796 1.00 0.00 C ATOM 573 C GLY A 39 -2.700 0.972 -11.991 1.00 0.00 C ATOM 574 O GLY A 39 -2.653 -0.211 -11.655 1.00 0.00 O ATOM 0 H GLY A 39 -4.901 2.854 -11.576 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.715 0.818 -12.693 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.603 1.518 -13.852 1.00 0.00 H new ATOM 578 N GLU A 40 -1.751 1.851 -11.683 1.00 0.00 N ATOM 579 CA GLU A 40 -0.574 1.465 -10.915 1.00 0.00 C ATOM 580 C GLU A 40 -0.973 0.724 -9.642 1.00 0.00 C ATOM 581 O GLU A 40 -2.050 0.951 -9.090 1.00 0.00 O ATOM 582 CB GLU A 40 0.258 2.699 -10.561 1.00 0.00 C ATOM 583 CG GLU A 40 1.031 3.271 -11.738 1.00 0.00 C ATOM 584 CD GLU A 40 2.172 2.375 -12.177 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.751 1.684 -11.313 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.485 2.364 -13.386 1.00 0.00 O ATOM 0 H GLU A 40 -1.775 2.834 -11.954 1.00 0.00 H new ATOM 0 HA GLU A 40 0.026 0.795 -11.531 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.402 3.469 -10.162 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.960 2.438 -9.769 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.350 3.423 -12.576 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.426 4.250 -11.467 1.00 0.00 H new ATOM 593 N HIS A 41 -0.096 -0.163 -9.181 1.00 0.00 N ATOM 594 CA HIS A 41 -0.356 -0.938 -7.973 1.00 0.00 C ATOM 595 C HIS A 41 0.515 -0.453 -6.819 1.00 0.00 C ATOM 596 O HIS A 41 1.743 -0.485 -6.899 1.00 0.00 O ATOM 597 CB HIS A 41 -0.103 -2.423 -8.230 1.00 0.00 C ATOM 598 CG HIS A 41 -1.280 -3.140 -8.817 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.516 -4.484 -8.623 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.292 -2.690 -9.594 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.621 -4.831 -9.257 1.00 0.00 C ATOM 602 NE2 HIS A 41 -3.113 -3.760 -9.855 1.00 0.00 N ATOM 0 H HIS A 41 0.800 -0.363 -9.626 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.402 -0.798 -7.699 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.748 -2.527 -8.904 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.173 -2.904 -7.291 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.429 -1.678 -9.944 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.050 -5.822 -9.283 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.963 -3.732 -10.418 1.00 0.00 H new ATOM 611 N ILE A 42 -0.128 -0.004 -5.746 1.00 0.00 N ATOM 612 CA ILE A 42 0.589 0.487 -4.576 1.00 0.00 C ATOM 613 C ILE A 42 0.571 -0.541 -3.449 1.00 0.00 C ATOM 614 O ILE A 42 -0.494 -0.929 -2.966 1.00 0.00 O ATOM 615 CB ILE A 42 -0.012 1.807 -4.061 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.020 2.871 -5.160 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.743 2.289 -2.830 1.00 0.00 C ATOM 618 CD1 ILE A 42 -1.056 3.925 -5.013 1.00 0.00 C ATOM 0 H ILE A 42 -1.144 0.030 -5.663 1.00 0.00 H new ATOM 0 HA ILE A 42 1.619 0.663 -4.888 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.051 1.630 -3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.996 3.357 -5.156 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.090 2.384 -6.129 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.306 3.223 -2.478 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.674 1.537 -2.044 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.790 2.452 -3.086 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.973 4.646 -5.826 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.037 3.451 -5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.934 4.438 -4.059 1.00 0.00 H new ATOM 630 N CYS A 43 1.756 -0.975 -3.033 1.00 0.00 N ATOM 631 CA CYS A 43 1.877 -1.957 -1.962 1.00 0.00 C ATOM 632 C CYS A 43 1.699 -1.298 -0.597 1.00 0.00 C ATOM 633 O CYS A 43 2.579 -0.577 -0.125 1.00 0.00 O ATOM 634 CB CYS A 43 3.235 -2.654 -2.032 1.00 0.00 C ATOM 635 SG CYS A 43 3.273 -4.280 -1.238 1.00 0.00 S ATOM 0 H CYS A 43 2.646 -0.662 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 43 1.089 -2.699 -2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.521 -2.766 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.984 -2.015 -1.564 1.00 0.00 H new ATOM 0 HG CYS A 43 3.827 -4.178 -0.067 1.00 0.00 H new ATOM 641 N LEU A 44 0.555 -1.548 0.031 1.00 0.00 N ATOM 642 CA LEU A 44 0.261 -0.977 1.340 1.00 0.00 C ATOM 643 C LEU A 44 1.124 -1.621 2.421 1.00 0.00 C ATOM 644 O LEU A 44 0.806 -2.699 2.923 1.00 0.00 O ATOM 645 CB LEU A 44 -1.220 -1.161 1.678 1.00 0.00 C ATOM 646 CG LEU A 44 -2.214 -0.650 0.635 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.627 -1.094 0.981 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.142 0.866 0.525 1.00 0.00 C ATOM 0 H LEU A 44 -0.184 -2.142 -0.345 1.00 0.00 H new ATOM 0 HA LEU A 44 0.490 0.088 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.406 -2.223 1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.422 -0.655 2.622 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.947 -1.077 -0.332 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.320 -0.721 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.670 -2.183 1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.904 -0.697 1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.857 1.211 -0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.382 1.313 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.136 1.162 0.228 1.00 0.00 H new ATOM 660 N ILE A 45 2.215 -0.951 2.776 1.00 0.00 N ATOM 661 CA ILE A 45 3.122 -1.456 3.799 1.00 0.00 C ATOM 662 C ILE A 45 2.517 -1.307 5.191 1.00 0.00 C ATOM 663 O ILE A 45 2.258 -2.298 5.876 1.00 0.00 O ATOM 664 CB ILE A 45 4.477 -0.727 3.761 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.093 -0.824 2.363 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.422 -1.308 4.803 1.00 0.00 C ATOM 667 CD1 ILE A 45 6.079 0.282 2.060 1.00 0.00 C ATOM 0 H ILE A 45 2.492 -0.057 2.370 1.00 0.00 H new ATOM 0 HA ILE A 45 3.282 -2.513 3.585 1.00 0.00 H new ATOM 0 HB ILE A 45 4.313 0.325 3.995 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.596 -1.786 2.262 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.295 -0.802 1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.376 -0.782 4.763 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.985 -1.193 5.795 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.583 -2.366 4.598 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.476 0.150 1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.576 1.247 2.128 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.897 0.247 2.780 1.00 0.00 H new ATOM 679 N ARG A 46 2.292 -0.064 5.603 1.00 0.00 N ATOM 680 CA ARG A 46 1.717 0.215 6.913 1.00 0.00 C ATOM 681 C ARG A 46 0.689 1.339 6.828 1.00 0.00 C ATOM 682 O ARG A 46 0.830 2.265 6.028 1.00 0.00 O ATOM 683 CB ARG A 46 2.817 0.590 7.907 1.00 0.00 C ATOM 684 CG ARG A 46 3.770 -0.552 8.221 1.00 0.00 C ATOM 685 CD ARG A 46 4.899 -0.100 9.135 1.00 0.00 C ATOM 686 NE ARG A 46 5.444 -1.207 9.918 1.00 0.00 N ATOM 687 CZ ARG A 46 6.215 -1.039 10.987 1.00 0.00 C ATOM 688 NH1 ARG A 46 6.529 0.182 11.397 1.00 0.00 N ATOM 689 NH2 ARG A 46 6.673 -2.095 11.648 1.00 0.00 N ATOM 0 H ARG A 46 2.499 0.766 5.048 1.00 0.00 H new ATOM 0 HA ARG A 46 1.215 -0.688 7.261 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.387 1.428 7.506 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.356 0.933 8.834 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.221 -1.366 8.694 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.186 -0.945 7.294 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.693 0.347 8.537 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.533 0.675 9.808 1.00 0.00 H new ATOM 0 HE ARG A 46 5.221 -2.159 9.629 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.178 0.996 10.891 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.121 0.308 12.218 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.433 -3.036 11.335 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.265 -1.966 12.469 1.00 0.00 H new ATOM 703 N LYS A 47 -0.346 1.252 7.657 1.00 0.00 N ATOM 704 CA LYS A 47 -1.398 2.261 7.677 1.00 0.00 C ATOM 705 C LYS A 47 -0.965 3.483 8.482 1.00 0.00 C ATOM 706 O LYS A 47 -0.796 3.408 9.698 1.00 0.00 O ATOM 707 CB LYS A 47 -2.684 1.677 8.268 1.00 0.00 C ATOM 708 CG LYS A 47 -3.943 2.386 7.805 1.00 0.00 C ATOM 709 CD LYS A 47 -5.195 1.648 8.250 1.00 0.00 C ATOM 710 CE LYS A 47 -6.451 2.278 7.668 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.662 1.457 7.942 1.00 0.00 N ATOM 0 H LYS A 47 -0.479 0.492 8.324 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.587 2.572 6.650 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.751 0.623 7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.629 1.726 9.356 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.957 3.401 8.203 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.936 2.470 6.718 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.133 0.605 7.940 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.255 1.654 9.338 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.585 3.275 8.088 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.331 2.400 6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.496 1.921 7.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.545 0.514 7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.792 1.362 8.969 1.00 0.00 H new ATOM 725 N VAL A 48 -0.790 4.606 7.795 1.00 0.00 N ATOM 726 CA VAL A 48 -0.380 5.845 8.446 1.00 0.00 C ATOM 727 C VAL A 48 -1.511 6.424 9.287 1.00 0.00 C ATOM 728 O VAL A 48 -1.314 6.786 10.447 1.00 0.00 O ATOM 729 CB VAL A 48 0.070 6.899 7.417 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.061 7.221 6.452 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.558 8.156 8.119 1.00 0.00 C ATOM 0 H VAL A 48 -0.926 4.684 6.787 1.00 0.00 H new ATOM 0 HA VAL A 48 0.461 5.598 9.093 1.00 0.00 H new ATOM 0 HB VAL A 48 0.900 6.488 6.842 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.724 7.967 5.733 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.357 6.315 5.923 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.913 7.612 7.008 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.872 8.889 7.376 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.249 8.573 8.722 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.402 7.909 8.763 1.00 0.00 H new ATOM 741 N ASN A 49 -2.698 6.509 8.695 1.00 0.00 N ATOM 742 CA ASN A 49 -3.863 7.044 9.390 1.00 0.00 C ATOM 743 C ASN A 49 -5.131 6.303 8.979 1.00 0.00 C ATOM 744 O ASN A 49 -5.086 5.388 8.157 1.00 0.00 O ATOM 745 CB ASN A 49 -4.015 8.539 9.097 1.00 0.00 C ATOM 746 CG ASN A 49 -2.950 9.373 9.782 1.00 0.00 C ATOM 747 OD1 ASN A 49 -2.112 10.030 8.987 1.00 0.00 O flip ATOM 748 ND2 ASN A 49 -2.881 9.427 11.010 1.00 0.00 N flip ATOM 0 H ASN A 49 -2.878 6.214 7.735 1.00 0.00 H new ATOM 0 HA ASN A 49 -3.713 6.903 10.460 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -3.964 8.703 8.021 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.000 8.872 9.424 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.546 8.906 11.582 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.159 9.993 11.456 1.00 0.00 H new ATOM 755 N GLU A 50 -6.259 6.705 9.556 1.00 0.00 N ATOM 756 CA GLU A 50 -7.539 6.078 9.249 1.00 0.00 C ATOM 757 C GLU A 50 -8.073 6.561 7.903 1.00 0.00 C ATOM 758 O GLU A 50 -9.130 6.123 7.450 1.00 0.00 O ATOM 759 CB GLU A 50 -8.557 6.378 10.351 1.00 0.00 C ATOM 760 CG GLU A 50 -8.947 7.844 10.436 1.00 0.00 C ATOM 761 CD GLU A 50 -9.826 8.146 11.634 1.00 0.00 C ATOM 762 OE1 GLU A 50 -9.420 7.812 12.766 1.00 0.00 O ATOM 763 OE2 GLU A 50 -10.920 8.715 11.439 1.00 0.00 O ATOM 0 H GLU A 50 -6.312 7.461 10.238 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.382 5.001 9.193 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.453 5.782 10.179 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.145 6.064 11.310 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.045 8.453 10.489 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.471 8.130 9.524 1.00 0.00 H new ATOM 770 N ASN A 51 -7.333 7.465 7.271 1.00 0.00 N ATOM 771 CA ASN A 51 -7.731 8.009 5.977 1.00 0.00 C ATOM 772 C ASN A 51 -6.593 7.901 4.967 1.00 0.00 C ATOM 773 O ASN A 51 -6.802 7.512 3.818 1.00 0.00 O ATOM 774 CB ASN A 51 -8.161 9.470 6.125 1.00 0.00 C ATOM 775 CG ASN A 51 -9.437 9.619 6.929 1.00 0.00 C ATOM 776 OD1 ASN A 51 -9.298 9.999 8.194 1.00 0.00 O flip ATOM 777 ND2 ASN A 51 -10.535 9.394 6.420 1.00 0.00 N flip ATOM 0 H ASN A 51 -6.455 7.837 7.633 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.575 7.425 5.609 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.363 10.034 6.608 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.305 9.905 5.136 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.595 9.104 5.444 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -11.385 9.498 6.974 1.00 0.00 H new ATOM 784 N TRP A 52 -5.387 8.247 5.404 1.00 0.00 N ATOM 785 CA TRP A 52 -4.215 8.190 4.539 1.00 0.00 C ATOM 786 C TRP A 52 -3.557 6.815 4.605 1.00 0.00 C ATOM 787 O TRP A 52 -3.643 6.123 5.620 1.00 0.00 O ATOM 788 CB TRP A 52 -3.207 9.270 4.938 1.00 0.00 C ATOM 789 CG TRP A 52 -3.731 10.663 4.763 1.00 0.00 C ATOM 790 CD1 TRP A 52 -4.580 11.331 5.599 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.442 11.558 3.683 1.00 0.00 C ATOM 792 NE1 TRP A 52 -4.836 12.587 5.105 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.149 12.751 3.931 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.654 11.469 2.533 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.090 13.843 3.069 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.596 12.553 1.679 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.310 13.729 1.951 1.00 0.00 C ATOM 0 H TRP A 52 -5.196 8.570 6.352 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.542 8.368 3.514 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.922 9.124 5.980 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.303 9.152 4.341 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.990 10.930 6.514 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.439 13.284 5.541 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.100 10.568 2.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.641 14.749 3.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.991 12.494 0.787 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.243 14.560 1.265 1.00 0.00 H new ATOM 808 N TYR A 53 -2.901 6.426 3.518 1.00 0.00 N ATOM 809 CA TYR A 53 -2.230 5.133 3.452 1.00 0.00 C ATOM 810 C TYR A 53 -0.773 5.296 3.031 1.00 0.00 C ATOM 811 O TYR A 53 -0.477 5.902 2.002 1.00 0.00 O ATOM 812 CB TYR A 53 -2.956 4.209 2.473 1.00 0.00 C ATOM 813 CG TYR A 53 -4.166 3.526 3.068 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.026 2.520 4.016 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.452 3.888 2.681 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.130 1.895 4.562 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.561 3.268 3.223 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.395 2.272 4.163 1.00 0.00 C ATOM 819 OH TYR A 53 -7.498 1.651 4.703 1.00 0.00 O ATOM 0 H TYR A 53 -2.819 6.987 2.670 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.253 4.688 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.267 4.788 1.603 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.259 3.450 2.118 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.037 2.222 4.331 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.586 4.667 1.945 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.003 1.115 5.298 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.553 3.561 2.912 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.312 2.035 4.315 1.00 0.00 H new ATOM 829 N GLU A 54 0.134 4.748 3.835 1.00 0.00 N ATOM 830 CA GLU A 54 1.560 4.832 3.546 1.00 0.00 C ATOM 831 C GLU A 54 2.036 3.596 2.789 1.00 0.00 C ATOM 832 O GLU A 54 2.072 2.495 3.337 1.00 0.00 O ATOM 833 CB GLU A 54 2.357 4.987 4.844 1.00 0.00 C ATOM 834 CG GLU A 54 3.863 5.001 4.635 1.00 0.00 C ATOM 835 CD GLU A 54 4.627 5.233 5.924 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.463 4.428 6.864 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.391 6.220 5.992 1.00 0.00 O ATOM 0 H GLU A 54 -0.094 4.242 4.691 1.00 0.00 H new ATOM 0 HA GLU A 54 1.727 5.707 2.918 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.058 5.913 5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.100 4.170 5.518 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.175 4.052 4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.120 5.782 3.919 1.00 0.00 H new ATOM 844 N GLY A 55 2.400 3.787 1.525 1.00 0.00 N ATOM 845 CA GLY A 55 2.868 2.681 0.711 1.00 0.00 C ATOM 846 C GLY A 55 4.054 3.058 -0.155 1.00 0.00 C ATOM 847 O GLY A 55 4.733 4.049 0.110 1.00 0.00 O ATOM 0 H GLY A 55 2.379 4.689 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.145 1.849 1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.054 2.332 0.075 1.00 0.00 H new ATOM 851 N ARG A 56 4.304 2.263 -1.191 1.00 0.00 N ATOM 852 CA ARG A 56 5.417 2.518 -2.097 1.00 0.00 C ATOM 853 C ARG A 56 5.098 2.021 -3.504 1.00 0.00 C ATOM 854 O ARG A 56 4.447 0.990 -3.675 1.00 0.00 O ATOM 855 CB ARG A 56 6.687 1.840 -1.580 1.00 0.00 C ATOM 856 CG ARG A 56 6.633 0.323 -1.636 1.00 0.00 C ATOM 857 CD ARG A 56 7.163 -0.206 -2.961 1.00 0.00 C ATOM 858 NE ARG A 56 8.559 0.164 -3.179 1.00 0.00 N ATOM 859 CZ ARG A 56 9.570 -0.337 -2.478 1.00 0.00 C ATOM 860 NH1 ARG A 56 9.342 -1.226 -1.521 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.813 0.048 -2.735 1.00 0.00 N ATOM 0 H ARG A 56 3.751 1.438 -1.423 1.00 0.00 H new ATOM 0 HA ARG A 56 5.579 3.595 -2.140 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.538 2.187 -2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.861 2.151 -0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.219 -0.093 -0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.605 -0.011 -1.495 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.068 -1.292 -2.982 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.553 0.183 -3.777 1.00 0.00 H new ATOM 0 HE ARG A 56 8.769 0.844 -3.909 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.388 -1.527 -1.321 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.120 -1.609 -0.985 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.994 0.730 -3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.588 -0.338 -2.196 1.00 0.00 H new ATOM 875 N ILE A 57 5.560 2.760 -4.506 1.00 0.00 N ATOM 876 CA ILE A 57 5.324 2.394 -5.897 1.00 0.00 C ATOM 877 C ILE A 57 6.291 1.306 -6.351 1.00 0.00 C ATOM 878 O ILE A 57 7.487 1.551 -6.516 1.00 0.00 O ATOM 879 CB ILE A 57 5.463 3.611 -6.831 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.509 4.726 -6.396 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.193 3.206 -8.272 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.049 4.361 -6.539 1.00 0.00 C ATOM 0 H ILE A 57 6.100 3.616 -4.381 1.00 0.00 H new ATOM 0 HA ILE A 57 4.303 2.017 -5.955 1.00 0.00 H new ATOM 0 HB ILE A 57 6.484 3.987 -6.766 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.711 4.981 -5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.712 5.618 -6.988 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.295 4.077 -8.920 1.00 0.00 H new ATOM 0 HG22 ILE A 57 5.909 2.442 -8.575 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.181 2.809 -8.355 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.431 5.198 -6.213 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.831 4.135 -7.583 1.00 0.00 H new ATOM 0 HD13 ILE A 57 2.831 3.487 -5.925 1.00 0.00 H new ATOM 894 N THR A 58 5.767 0.102 -6.552 1.00 0.00 N ATOM 895 CA THR A 58 6.582 -1.025 -6.988 1.00 0.00 C ATOM 896 C THR A 58 7.425 -0.656 -8.203 1.00 0.00 C ATOM 897 O THR A 58 7.017 0.159 -9.031 1.00 0.00 O ATOM 898 CB THR A 58 5.714 -2.248 -7.333 1.00 0.00 C ATOM 899 OG1 THR A 58 6.521 -3.274 -7.920 1.00 0.00 O ATOM 900 CG2 THR A 58 4.595 -1.865 -8.291 1.00 0.00 C ATOM 0 H THR A 58 4.780 -0.118 -6.420 1.00 0.00 H new ATOM 0 HA THR A 58 7.239 -1.279 -6.156 1.00 0.00 H new ATOM 0 HB THR A 58 5.270 -2.621 -6.410 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.960 -4.049 -8.134 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.995 -2.746 -8.520 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.964 -1.106 -7.828 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.024 -1.468 -9.211 1.00 0.00 H new ATOM 908 N GLY A 59 8.604 -1.261 -8.307 1.00 0.00 N ATOM 909 CA GLY A 59 9.486 -0.984 -9.425 1.00 0.00 C ATOM 910 C GLY A 59 10.335 0.252 -9.201 1.00 0.00 C ATOM 911 O GLY A 59 11.539 0.243 -9.461 1.00 0.00 O ATOM 0 H GLY A 59 8.964 -1.939 -7.636 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.136 -1.843 -9.592 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.892 -0.854 -10.329 1.00 0.00 H new ATOM 915 N THR A 60 9.708 1.320 -8.720 1.00 0.00 N ATOM 916 CA THR A 60 10.413 2.570 -8.463 1.00 0.00 C ATOM 917 C THR A 60 10.771 2.707 -6.988 1.00 0.00 C ATOM 918 O THR A 60 10.170 2.061 -6.131 1.00 0.00 O ATOM 919 CB THR A 60 9.571 3.787 -8.890 1.00 0.00 C ATOM 920 OG1 THR A 60 8.377 3.857 -8.105 1.00 0.00 O ATOM 921 CG2 THR A 60 9.211 3.705 -10.366 1.00 0.00 C ATOM 0 H THR A 60 8.712 1.345 -8.500 1.00 0.00 H new ATOM 0 HA THR A 60 11.328 2.544 -9.055 1.00 0.00 H new ATOM 0 HB THR A 60 10.164 4.687 -8.727 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.278 3.032 -7.585 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.616 4.575 -10.644 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.123 3.683 -10.962 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.635 2.798 -10.550 1.00 0.00 H new ATOM 929 N GLY A 61 11.755 3.553 -6.698 1.00 0.00 N ATOM 930 CA GLY A 61 12.175 3.759 -5.324 1.00 0.00 C ATOM 931 C GLY A 61 11.399 4.868 -4.641 1.00 0.00 C ATOM 932 O GLY A 61 11.942 5.593 -3.807 1.00 0.00 O ATOM 0 H GLY A 61 12.269 4.099 -7.390 1.00 0.00 H new ATOM 0 HA2 GLY A 61 12.046 2.832 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 61 13.238 3.998 -5.304 1.00 0.00 H new ATOM 936 N ARG A 62 10.125 5.001 -4.995 1.00 0.00 N ATOM 937 CA ARG A 62 9.273 6.031 -4.412 1.00 0.00 C ATOM 938 C ARG A 62 8.491 5.480 -3.222 1.00 0.00 C ATOM 939 O ARG A 62 8.224 4.281 -3.146 1.00 0.00 O ATOM 940 CB ARG A 62 8.306 6.579 -5.463 1.00 0.00 C ATOM 941 CG ARG A 62 8.997 7.117 -6.705 1.00 0.00 C ATOM 942 CD ARG A 62 7.999 7.424 -7.809 1.00 0.00 C ATOM 943 NE ARG A 62 8.468 8.489 -8.691 1.00 0.00 N ATOM 944 CZ ARG A 62 9.273 8.284 -9.728 1.00 0.00 C ATOM 945 NH1 ARG A 62 9.695 7.059 -10.011 1.00 0.00 N ATOM 946 NH2 ARG A 62 9.656 9.305 -10.483 1.00 0.00 N ATOM 0 H ARG A 62 9.660 4.408 -5.683 1.00 0.00 H new ATOM 0 HA ARG A 62 9.913 6.841 -4.061 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.615 5.789 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.710 7.374 -5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.551 8.021 -6.452 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.724 6.388 -7.063 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.817 6.523 -8.394 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.046 7.714 -7.366 1.00 0.00 H new ATOM 0 HE ARG A 62 8.161 9.443 -8.501 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.402 6.272 -9.432 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.313 6.904 -10.808 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.333 10.248 -10.268 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.274 9.147 -11.279 1.00 0.00 H new ATOM 960 N GLN A 63 8.127 6.364 -2.299 1.00 0.00 N ATOM 961 CA GLN A 63 7.376 5.965 -1.114 1.00 0.00 C ATOM 962 C GLN A 63 6.766 7.179 -0.423 1.00 0.00 C ATOM 963 O GLN A 63 7.401 8.228 -0.312 1.00 0.00 O ATOM 964 CB GLN A 63 8.284 5.211 -0.140 1.00 0.00 C ATOM 965 CG GLN A 63 7.612 4.879 1.182 1.00 0.00 C ATOM 966 CD GLN A 63 8.544 4.174 2.149 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.480 4.775 2.675 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.291 2.893 2.388 1.00 0.00 N ATOM 0 H GLN A 63 8.340 7.360 -2.348 1.00 0.00 H new ATOM 0 HA GLN A 63 6.568 5.306 -1.431 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.620 4.287 -0.610 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.173 5.811 0.054 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.246 5.798 1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.743 4.248 0.995 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.504 2.434 1.930 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.884 2.367 3.030 1.00 0.00 H new ATOM 977 N GLY A 64 5.529 7.030 0.041 1.00 0.00 N ATOM 978 CA GLY A 64 4.853 8.123 0.716 1.00 0.00 C ATOM 979 C GLY A 64 3.424 7.781 1.087 1.00 0.00 C ATOM 980 O GLY A 64 3.009 6.626 0.984 1.00 0.00 O ATOM 0 H GLY A 64 4.983 6.172 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.406 8.386 1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.857 9.002 0.071 1.00 0.00 H new ATOM 984 N ILE A 65 2.670 8.784 1.521 1.00 0.00 N ATOM 985 CA ILE A 65 1.280 8.583 1.909 1.00 0.00 C ATOM 986 C ILE A 65 0.329 9.114 0.842 1.00 0.00 C ATOM 987 O ILE A 65 0.741 9.820 -0.078 1.00 0.00 O ATOM 988 CB ILE A 65 0.964 9.271 3.251 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.177 10.782 3.136 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.828 8.691 4.360 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.391 11.582 4.151 1.00 0.00 C ATOM 0 H ILE A 65 2.999 9.745 1.613 1.00 0.00 H new ATOM 0 HA ILE A 65 1.136 7.508 2.019 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.081 9.088 3.500 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.238 11.001 3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.895 11.105 2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.593 9.187 5.302 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.631 7.623 4.454 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.880 8.846 4.121 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.591 12.644 4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.674 11.392 4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.689 11.287 5.157 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.949 8.770 0.972 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.960 9.212 0.020 1.00 0.00 C ATOM 1005 C PHE A 66 -3.365 8.979 0.569 1.00 0.00 C ATOM 1006 O PHE A 66 -3.595 8.099 1.401 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.793 8.477 -1.312 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.583 6.999 -1.158 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.664 6.143 -1.015 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.305 6.463 -1.158 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.474 4.781 -0.873 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -0.110 5.102 -1.018 1.00 0.00 C ATOM 1013 CZ PHE A 66 -1.196 4.260 -0.873 1.00 0.00 C ATOM 0 H PHE A 66 -1.308 8.186 1.728 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.826 10.281 -0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.677 8.648 -1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.945 8.902 -1.849 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.666 6.545 -1.015 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.548 7.116 -1.269 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.325 4.125 -0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.891 4.697 -1.022 1.00 0.00 H new ATOM 0 HZ PHE A 66 -1.045 3.197 -0.760 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.327 9.784 0.095 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.724 9.685 0.525 1.00 0.00 C ATOM 1025 C PRO A 67 -6.399 8.416 0.015 1.00 0.00 C ATOM 1026 O PRO A 67 -6.232 8.035 -1.144 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.376 10.923 -0.097 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.524 11.246 -1.277 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.124 10.853 -0.897 1.00 0.00 C ATOM 0 HA PRO A 67 -5.813 9.639 1.610 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.405 10.721 -0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.405 11.753 0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.857 10.700 -2.160 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.579 12.307 -1.519 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.558 10.499 -1.759 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.571 11.693 -0.476 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.163 7.766 0.887 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.864 6.541 0.523 1.00 0.00 C ATOM 1039 C ALA A 68 -9.064 6.840 -0.369 1.00 0.00 C ATOM 1040 O ALA A 68 -9.779 5.930 -0.789 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.306 5.796 1.773 1.00 0.00 C ATOM 0 H ALA A 68 -7.312 8.067 1.850 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.175 5.910 -0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.828 4.883 1.487 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.432 5.541 2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.975 6.429 2.356 1.00 0.00 H new ATOM 1047 N SER A 69 -9.279 8.120 -0.654 1.00 0.00 N ATOM 1048 CA SER A 69 -10.396 8.539 -1.493 1.00 0.00 C ATOM 1049 C SER A 69 -9.962 8.669 -2.950 1.00 0.00 C ATOM 1050 O SER A 69 -10.712 9.164 -3.792 1.00 0.00 O ATOM 1051 CB SER A 69 -10.962 9.871 -0.998 1.00 0.00 C ATOM 1052 OG SER A 69 -11.945 9.667 0.002 1.00 0.00 O ATOM 0 H SER A 69 -8.695 8.885 -0.317 1.00 0.00 H new ATOM 0 HA SER A 69 -11.172 7.776 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.156 10.487 -0.600 1.00 0.00 H new ATOM 0 HB3 SER A 69 -11.397 10.418 -1.834 1.00 0.00 H new ATOM 0 HG SER A 69 -12.290 10.533 0.303 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.746 8.221 -3.240 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.210 8.288 -4.594 1.00 0.00 C ATOM 1060 C TYR A 70 -7.840 6.899 -5.104 1.00 0.00 C ATOM 1061 O TYR A 70 -7.710 6.680 -6.309 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.982 9.201 -4.635 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.299 10.653 -4.357 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.945 11.034 -3.187 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.951 11.645 -5.266 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.236 12.358 -2.930 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -7.237 12.974 -5.017 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.880 13.325 -3.848 1.00 0.00 C ATOM 1069 OH TYR A 70 -8.167 14.647 -3.596 1.00 0.00 O ATOM 0 H TYR A 70 -8.113 7.808 -2.556 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.983 8.699 -5.242 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.254 8.850 -3.904 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.513 9.121 -5.616 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.224 10.280 -2.466 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.449 11.373 -6.182 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.739 12.636 -2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.959 13.733 -5.733 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.849 15.199 -4.341 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.673 5.960 -4.177 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.321 4.591 -4.530 1.00 0.00 C ATOM 1081 C VAL A 71 -8.293 3.594 -3.907 1.00 0.00 C ATOM 1082 O VAL A 71 -8.966 3.902 -2.924 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.890 4.245 -4.079 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.900 5.272 -4.608 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.817 4.153 -2.563 1.00 0.00 C ATOM 0 H VAL A 71 -7.776 6.124 -3.176 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.379 4.520 -5.616 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.623 3.272 -4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.894 5.011 -4.279 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.934 5.283 -5.697 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -5.161 6.259 -4.227 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.799 3.908 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.104 5.109 -2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.496 3.376 -2.213 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.360 2.400 -4.486 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.250 1.359 -3.987 1.00 0.00 C ATOM 1097 C GLN A 72 -8.457 0.229 -3.339 1.00 0.00 C ATOM 1098 O GLN A 72 -7.585 -0.372 -3.968 1.00 0.00 O ATOM 1099 CB GLN A 72 -10.111 0.806 -5.124 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.928 -0.413 -4.730 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.941 -0.804 -5.790 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -12.829 -1.730 -5.447 1.00 0.00 O flip ATOM 1103 NE2 GLN A 72 -11.925 -0.280 -6.903 1.00 0.00 N flip ATOM 0 H GLN A 72 -7.809 2.130 -5.301 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.899 1.803 -3.232 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.786 1.588 -5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.466 0.545 -5.963 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.257 -1.252 -4.547 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.447 -0.210 -3.793 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -11.224 0.428 -7.123 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -12.612 -0.553 -7.605 1.00 0.00 H new ATOM 1112 N VAL A 73 -8.764 -0.055 -2.077 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.080 -1.113 -1.343 1.00 0.00 C ATOM 1114 C VAL A 73 -8.920 -2.384 -1.301 1.00 0.00 C ATOM 1115 O VAL A 73 -10.055 -2.375 -0.822 1.00 0.00 O ATOM 1116 CB VAL A 73 -7.755 -0.677 0.098 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -9.029 -0.324 0.849 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -6.984 -1.770 0.824 1.00 0.00 C ATOM 0 H VAL A 73 -9.482 0.433 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.149 -1.314 -1.872 1.00 0.00 H new ATOM 0 HB VAL A 73 -7.127 0.213 0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.780 -0.018 1.865 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.538 0.494 0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -9.685 -1.194 0.883 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -6.763 -1.445 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.585 -2.679 0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -6.052 -1.970 0.296 1.00 0.00 H new ATOM 1128 N SER A 74 -8.357 -3.478 -1.804 1.00 0.00 N ATOM 1129 CA SER A 74 -9.055 -4.757 -1.828 1.00 0.00 C ATOM 1130 C SER A 74 -8.832 -5.521 -0.526 1.00 0.00 C ATOM 1131 O SER A 74 -9.732 -6.198 -0.028 1.00 0.00 O ATOM 1132 CB SER A 74 -8.584 -5.599 -3.015 1.00 0.00 C ATOM 1133 OG SER A 74 -9.136 -5.122 -4.230 1.00 0.00 O ATOM 0 H SER A 74 -7.418 -3.504 -2.201 1.00 0.00 H new ATOM 0 HA SER A 74 -10.121 -4.559 -1.935 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.496 -5.575 -3.072 1.00 0.00 H new ATOM 0 HB3 SER A 74 -8.873 -6.639 -2.864 1.00 0.00 H new ATOM 0 HG SER A 74 -8.818 -5.676 -4.973 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.626 -5.408 0.019 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.282 -6.089 1.262 1.00 0.00 C ATOM 1141 C ARG A 75 -6.568 -5.141 2.222 1.00 0.00 C ATOM 1142 O ARG A 75 -5.365 -4.914 2.105 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.396 -7.303 0.975 1.00 0.00 C ATOM 1144 CG ARG A 75 -6.225 -8.228 2.169 1.00 0.00 C ATOM 1145 CD ARG A 75 -5.868 -9.641 1.732 1.00 0.00 C ATOM 1146 NE ARG A 75 -5.642 -10.525 2.872 1.00 0.00 N ATOM 1147 CZ ARG A 75 -6.622 -11.113 3.551 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -7.886 -10.910 3.206 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -6.336 -11.905 4.577 1.00 0.00 N ATOM 0 H ARG A 75 -6.870 -4.851 -0.380 1.00 0.00 H new ATOM 0 HA ARG A 75 -8.207 -6.425 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.825 -7.868 0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.415 -6.957 0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.444 -7.840 2.823 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.147 -8.248 2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.671 -10.043 1.115 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.972 -9.613 1.111 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.680 -10.701 3.163 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.108 -10.302 2.418 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -8.636 -11.362 3.729 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -5.364 -12.062 4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.088 -12.356 5.098 1.00 0.00 H new ATOM 1163 N GLU A 76 -7.321 -4.592 3.171 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.761 -3.668 4.150 1.00 0.00 C ATOM 1165 C GLU A 76 -5.570 -4.294 4.870 1.00 0.00 C ATOM 1166 O GLU A 76 -5.516 -5.502 5.099 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.828 -3.258 5.166 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.939 -2.408 4.574 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.928 -3.223 3.764 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.914 -3.715 4.352 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -9.716 -3.368 2.542 1.00 0.00 O ATOM 0 H GLU A 76 -8.319 -4.771 3.282 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.416 -2.781 3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.264 -4.156 5.605 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.352 -2.706 5.977 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.468 -1.896 5.378 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.503 -1.637 3.939 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.590 -3.453 5.234 1.00 0.00 N ATOM 1179 CA PRO A 77 -3.383 -3.901 5.933 1.00 0.00 C ATOM 1180 C PRO A 77 -3.671 -4.342 7.365 1.00 0.00 C ATOM 1181 O PRO A 77 -4.337 -3.635 8.120 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.487 -2.659 5.927 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.432 -1.512 5.823 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.587 -2.001 4.993 1.00 0.00 C ATOM 0 HA PRO A 77 -2.934 -4.770 5.453 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.889 -2.598 6.836 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.791 -2.676 5.088 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.768 -1.193 6.809 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.952 -0.652 5.356 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.526 -1.541 5.301 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.449 -1.769 3.937 1.00 0.00 H new