USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 451 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 18 TYR OH : rot -174:sc= 0.185 USER MOD Set 1.2: A 75 GLN : amide:sc= -0.998! X(o=-0.81!,f=-0.49) USER MOD Single : A 15 SER OG : rot 24:sc= 0.572 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.42! X(o=-1.4!,f=-1.1) USER MOD Single : A 26 THR OG1 : rot 134:sc= 0.0876 USER MOD Single : A 38 ASN : amide:sc= -0.0743 X(o=-0.074,f=-0.15) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.883 K(o=-0.88,f=-8.5!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= -2.29! C(o=-2.3!,f=-4.1!) USER MOD Single : A 51 SER OG : rot -29:sc= 0.193 USER MOD Single : A 52 THR OG1 : rot 57:sc= 0.0521 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 70 GLN : amide:sc= -2.42! K(o=-2.4!,f=-1.2) USER MOD Single : A 76 THR OG1 : rot -66:sc= 0.518 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.302 5.957 2.219 1.00 0.00 N ATOM 198 CA CYS A 14 -1.322 6.168 3.285 1.00 0.00 C ATOM 199 C CYS A 14 -0.867 7.625 3.327 1.00 0.00 C ATOM 200 O CYS A 14 -0.434 8.181 2.318 1.00 0.00 O ATOM 201 CB CYS A 14 -0.106 5.238 3.095 1.00 0.00 C ATOM 202 SG CYS A 14 1.499 6.100 2.988 1.00 0.00 S ATOM 0 HA CYS A 14 -1.802 5.929 4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.071 4.533 3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.251 4.653 2.187 1.00 0.00 H new ATOM 207 N SER A 15 -0.983 8.241 4.500 1.00 0.00 N ATOM 208 CA SER A 15 -0.566 9.626 4.674 1.00 0.00 C ATOM 209 C SER A 15 0.760 9.656 5.416 1.00 0.00 C ATOM 210 O SER A 15 0.848 9.237 6.571 1.00 0.00 O ATOM 211 CB SER A 15 -1.625 10.418 5.447 1.00 0.00 C ATOM 212 OG SER A 15 -1.847 9.858 6.729 1.00 0.00 O ATOM 0 H SER A 15 -1.361 7.804 5.340 1.00 0.00 H new ATOM 0 HA SER A 15 -0.448 10.090 3.695 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.304 11.455 5.550 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.559 10.428 4.885 1.00 0.00 H new ATOM 0 HG SER A 15 -1.055 9.353 7.007 1.00 0.00 H new ATOM 218 N GLY A 16 1.787 10.149 4.744 1.00 0.00 N ATOM 219 CA GLY A 16 3.098 10.182 5.325 1.00 0.00 C ATOM 220 C GLY A 16 4.163 10.627 4.343 1.00 0.00 C ATOM 221 O GLY A 16 3.881 11.334 3.375 1.00 0.00 O ATOM 0 H GLY A 16 1.728 10.528 3.799 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.094 10.857 6.181 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.349 9.190 5.702 1.00 0.00 H new ATOM 225 N LEU A 17 5.395 10.202 4.609 1.00 0.00 N ATOM 226 CA LEU A 17 6.532 10.507 3.757 1.00 0.00 C ATOM 227 C LEU A 17 6.382 9.845 2.387 1.00 0.00 C ATOM 228 O LEU A 17 6.685 10.450 1.358 1.00 0.00 O ATOM 229 CB LEU A 17 7.819 10.014 4.438 1.00 0.00 C ATOM 230 CG LEU A 17 9.115 10.682 3.980 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.502 10.225 2.580 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.957 12.189 4.036 1.00 0.00 C ATOM 0 H LEU A 17 5.630 9.635 5.424 1.00 0.00 H new ATOM 0 HA LEU A 17 6.581 11.586 3.608 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.717 10.161 5.513 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.907 8.941 4.270 1.00 0.00 H new ATOM 0 HG LEU A 17 9.920 10.386 4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.428 10.716 2.280 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.647 9.145 2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.709 10.487 1.880 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.882 12.664 3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.141 12.494 3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.734 12.494 5.059 1.00 0.00 H new ATOM 244 N TYR A 18 5.899 8.604 2.379 1.00 0.00 N ATOM 245 CA TYR A 18 5.743 7.852 1.132 1.00 0.00 C ATOM 246 C TYR A 18 4.510 8.304 0.352 1.00 0.00 C ATOM 247 O TYR A 18 4.536 8.417 -0.873 1.00 0.00 O ATOM 248 CB TYR A 18 5.631 6.367 1.473 1.00 0.00 C ATOM 249 CG TYR A 18 6.136 6.030 2.859 1.00 0.00 C ATOM 250 CD1 TYR A 18 7.495 6.037 3.140 1.00 0.00 C ATOM 251 CD2 TYR A 18 5.255 5.719 3.889 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.964 5.743 4.405 1.00 0.00 C ATOM 253 CE2 TYR A 18 5.716 5.426 5.157 1.00 0.00 C ATOM 254 CZ TYR A 18 7.071 5.439 5.410 1.00 0.00 C ATOM 255 OH TYR A 18 7.536 5.151 6.671 1.00 0.00 O ATOM 0 H TYR A 18 5.610 8.099 3.216 1.00 0.00 H new ATOM 0 HA TYR A 18 6.612 8.034 0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.588 6.060 1.389 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.193 5.790 0.739 1.00 0.00 H new ATOM 0 HD1 TYR A 18 8.198 6.277 2.356 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.193 5.706 3.694 1.00 0.00 H new ATOM 0 HE1 TYR A 18 9.025 5.751 4.606 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.019 5.188 5.947 1.00 0.00 H new ATOM 0 HH TYR A 18 6.788 4.873 7.240 1.00 0.00 H new ATOM 265 N GLY A 19 3.453 8.578 1.092 1.00 0.00 N ATOM 266 CA GLY A 19 2.209 9.088 0.526 1.00 0.00 C ATOM 267 C GLY A 19 1.560 8.220 -0.551 1.00 0.00 C ATOM 268 O GLY A 19 0.404 8.456 -0.902 1.00 0.00 O ATOM 0 H GLY A 19 3.428 8.455 2.104 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.493 9.224 1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.402 10.074 0.103 1.00 0.00 H new ATOM 272 N THR A 20 2.269 7.223 -1.087 1.00 0.00 N ATOM 273 CA THR A 20 1.701 6.392 -2.148 1.00 0.00 C ATOM 274 C THR A 20 1.415 4.967 -1.689 1.00 0.00 C ATOM 275 O THR A 20 2.284 4.287 -1.147 1.00 0.00 O ATOM 276 CB THR A 20 2.628 6.335 -3.374 1.00 0.00 C ATOM 277 OG1 THR A 20 2.992 7.660 -3.777 1.00 0.00 O ATOM 278 CG2 THR A 20 1.942 5.621 -4.531 1.00 0.00 C ATOM 0 H THR A 20 3.219 6.976 -0.810 1.00 0.00 H new ATOM 0 HA THR A 20 0.757 6.866 -2.418 1.00 0.00 H new ATOM 0 HB THR A 20 3.526 5.781 -3.100 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.584 7.614 -4.557 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.613 5.591 -5.389 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.689 4.604 -4.232 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.032 6.157 -4.801 1.00 0.00 H new ATOM 286 N ALA A 21 0.192 4.517 -1.948 1.00 0.00 N ATOM 287 CA ALA A 21 -0.230 3.172 -1.577 1.00 0.00 C ATOM 288 C ALA A 21 0.010 2.202 -2.729 1.00 0.00 C ATOM 289 O ALA A 21 -0.590 2.334 -3.794 1.00 0.00 O ATOM 290 CB ALA A 21 -1.700 3.176 -1.180 1.00 0.00 C ATOM 0 H ALA A 21 -0.528 5.068 -2.416 1.00 0.00 H new ATOM 0 HA ALA A 21 0.361 2.842 -0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.005 2.166 -0.905 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.846 3.844 -0.331 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.303 3.521 -2.020 1.00 0.00 H new ATOM 296 N GLN A 22 0.894 1.230 -2.510 1.00 0.00 N ATOM 297 CA GLN A 22 1.221 0.245 -3.538 1.00 0.00 C ATOM 298 C GLN A 22 1.266 -1.169 -2.960 1.00 0.00 C ATOM 299 O GLN A 22 1.011 -1.378 -1.775 1.00 0.00 O ATOM 300 CB GLN A 22 2.574 0.578 -4.173 1.00 0.00 C ATOM 301 CG GLN A 22 2.648 1.969 -4.786 1.00 0.00 C ATOM 302 CD GLN A 22 2.103 2.018 -6.202 1.00 0.00 C ATOM 303 OE1 GLN A 22 2.832 1.785 -7.166 1.00 0.00 O ATOM 304 NE2 GLN A 22 0.821 2.332 -6.334 1.00 0.00 N ATOM 0 H GLN A 22 1.396 1.104 -1.631 1.00 0.00 H new ATOM 0 HA GLN A 22 0.438 0.283 -4.296 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.352 0.485 -3.415 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.792 -0.160 -4.945 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.089 2.666 -4.162 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.685 2.305 -4.789 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.254 2.517 -5.507 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.403 2.388 -7.263 1.00 0.00 H new ATOM 313 N CYS A 23 1.593 -2.133 -3.817 1.00 0.00 N ATOM 314 CA CYS A 23 1.696 -3.532 -3.416 1.00 0.00 C ATOM 315 C CYS A 23 2.921 -4.166 -4.062 1.00 0.00 C ATOM 316 O CYS A 23 2.891 -4.538 -5.237 1.00 0.00 O ATOM 317 CB CYS A 23 0.440 -4.311 -3.816 1.00 0.00 C ATOM 318 SG CYS A 23 -1.077 -3.794 -2.951 1.00 0.00 S ATOM 0 H CYS A 23 1.793 -1.967 -4.803 1.00 0.00 H new ATOM 0 HA CYS A 23 1.794 -3.570 -2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.286 -4.201 -4.890 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.609 -5.371 -3.625 1.00 0.00 H new ATOM 323 N CYS A 24 3.996 -4.286 -3.294 1.00 0.00 N ATOM 324 CA CYS A 24 5.235 -4.859 -3.802 1.00 0.00 C ATOM 325 C CYS A 24 5.614 -6.116 -3.022 1.00 0.00 C ATOM 326 O CYS A 24 4.928 -6.499 -2.075 1.00 0.00 O ATOM 327 CB CYS A 24 6.357 -3.821 -3.719 1.00 0.00 C ATOM 328 SG CYS A 24 7.729 -4.116 -4.878 1.00 0.00 S ATOM 0 H CYS A 24 4.035 -3.994 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 24 5.086 -5.142 -4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.939 -2.833 -3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.751 -3.808 -2.703 1.00 0.00 H new ATOM 333 N ALA A 25 6.710 -6.752 -3.428 1.00 0.00 N ATOM 334 CA ALA A 25 7.179 -7.965 -2.773 1.00 0.00 C ATOM 335 C ALA A 25 8.379 -7.671 -1.888 1.00 0.00 C ATOM 336 O ALA A 25 8.978 -6.598 -1.975 1.00 0.00 O ATOM 337 CB ALA A 25 7.526 -9.027 -3.806 1.00 0.00 C ATOM 0 H ALA A 25 7.289 -6.445 -4.209 1.00 0.00 H new ATOM 0 HA ALA A 25 6.375 -8.345 -2.142 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.875 -9.927 -3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.641 -9.263 -4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.311 -8.653 -4.463 1.00 0.00 H new ATOM 343 N THR A 26 8.726 -8.629 -1.040 1.00 0.00 N ATOM 344 CA THR A 26 9.851 -8.467 -0.129 1.00 0.00 C ATOM 345 C THR A 26 10.811 -9.649 -0.204 1.00 0.00 C ATOM 346 O THR A 26 10.435 -10.744 -0.624 1.00 0.00 O ATOM 347 CB THR A 26 9.377 -8.294 1.324 1.00 0.00 C ATOM 348 OG1 THR A 26 10.476 -7.894 2.146 1.00 0.00 O ATOM 349 CG2 THR A 26 8.790 -9.590 1.858 1.00 0.00 C ATOM 0 H THR A 26 8.246 -9.526 -0.964 1.00 0.00 H new ATOM 0 HA THR A 26 10.376 -7.565 -0.444 1.00 0.00 H new ATOM 0 HB THR A 26 8.603 -7.526 1.344 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.199 -7.154 2.726 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.462 -9.444 2.887 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.939 -9.884 1.244 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.548 -10.373 1.827 1.00 0.00 H new ATOM 357 N ASP A 27 12.055 -9.418 0.209 1.00 0.00 N ATOM 358 CA ASP A 27 13.077 -10.456 0.184 1.00 0.00 C ATOM 359 C ASP A 27 12.902 -11.425 1.348 1.00 0.00 C ATOM 360 O ASP A 27 11.892 -11.394 2.052 1.00 0.00 O ATOM 361 CB ASP A 27 14.472 -9.827 0.233 1.00 0.00 C ATOM 362 CG ASP A 27 14.903 -9.474 1.642 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.208 -8.666 2.288 1.00 0.00 O ATOM 364 OD2 ASP A 27 15.935 -10.009 2.099 1.00 0.00 O ATOM 0 H ASP A 27 12.378 -8.518 0.565 1.00 0.00 H new ATOM 0 HA ASP A 27 12.968 -11.014 -0.746 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.194 -10.519 -0.201 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.483 -8.927 -0.382 1.00 0.00 H new ATOM 369 N VAL A 28 13.893 -12.282 1.538 1.00 0.00 N ATOM 370 CA VAL A 28 13.865 -13.271 2.606 1.00 0.00 C ATOM 371 C VAL A 28 13.894 -12.634 3.994 1.00 0.00 C ATOM 372 O VAL A 28 13.135 -13.030 4.881 1.00 0.00 O ATOM 373 CB VAL A 28 15.040 -14.253 2.477 1.00 0.00 C ATOM 374 CG1 VAL A 28 14.786 -15.206 1.326 1.00 0.00 C ATOM 375 CG2 VAL A 28 16.352 -13.510 2.279 1.00 0.00 C ATOM 0 H VAL A 28 14.734 -12.313 0.961 1.00 0.00 H new ATOM 0 HA VAL A 28 12.922 -13.808 2.499 1.00 0.00 H new ATOM 0 HB VAL A 28 15.120 -14.825 3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.621 -15.901 1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.868 -15.764 1.511 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.686 -14.640 0.400 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.167 -14.228 2.191 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.297 -12.910 1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.534 -12.858 3.134 1.00 0.00 H new ATOM 385 N LEU A 29 14.764 -11.646 4.180 1.00 0.00 N ATOM 386 CA LEU A 29 14.903 -10.977 5.469 1.00 0.00 C ATOM 387 C LEU A 29 13.763 -9.992 5.729 1.00 0.00 C ATOM 388 O LEU A 29 13.516 -9.611 6.874 1.00 0.00 O ATOM 389 CB LEU A 29 16.253 -10.269 5.538 1.00 0.00 C ATOM 390 CG LEU A 29 17.443 -11.154 5.176 1.00 0.00 C ATOM 391 CD1 LEU A 29 18.707 -10.320 5.046 1.00 0.00 C ATOM 392 CD2 LEU A 29 17.622 -12.245 6.221 1.00 0.00 C ATOM 0 H LEU A 29 15.384 -11.290 3.453 1.00 0.00 H new ATOM 0 HA LEU A 29 14.852 -11.736 6.250 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.235 -9.411 4.866 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.396 -9.881 6.547 1.00 0.00 H new ATOM 0 HG LEU A 29 17.248 -11.626 4.213 1.00 0.00 H new ATOM 0 HD11 LEU A 29 19.545 -10.967 4.788 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.571 -9.573 4.264 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.913 -9.821 5.993 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.474 -12.870 5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 29 17.799 -11.790 7.195 1.00 0.00 H new ATOM 0 HD23 LEU A 29 16.722 -12.858 6.265 1.00 0.00 H new ATOM 404 N GLY A 30 13.071 -9.581 4.668 1.00 0.00 N ATOM 405 CA GLY A 30 11.957 -8.656 4.824 1.00 0.00 C ATOM 406 C GLY A 30 12.235 -7.263 4.279 1.00 0.00 C ATOM 407 O GLY A 30 11.303 -6.483 4.075 1.00 0.00 O ATOM 0 H GLY A 30 13.259 -9.869 3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.083 -9.066 4.318 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.706 -8.579 5.882 1.00 0.00 H new ATOM 411 N VAL A 31 13.505 -6.934 4.054 1.00 0.00 N ATOM 412 CA VAL A 31 13.860 -5.622 3.523 1.00 0.00 C ATOM 413 C VAL A 31 14.167 -5.699 2.028 1.00 0.00 C ATOM 414 O VAL A 31 15.215 -6.208 1.631 1.00 0.00 O ATOM 415 CB VAL A 31 15.080 -5.031 4.257 1.00 0.00 C ATOM 416 CG1 VAL A 31 15.444 -3.667 3.688 1.00 0.00 C ATOM 417 CG2 VAL A 31 14.810 -4.937 5.752 1.00 0.00 C ATOM 0 H VAL A 31 14.298 -7.551 4.229 1.00 0.00 H new ATOM 0 HA VAL A 31 13.000 -4.972 3.682 1.00 0.00 H new ATOM 0 HB VAL A 31 15.928 -5.699 4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.307 -3.269 4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.685 -3.767 2.630 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.600 -2.987 3.805 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.682 -4.518 6.254 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.947 -4.294 5.926 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.607 -5.932 6.148 1.00 0.00 H new ATOM 427 N ALA A 32 13.255 -5.170 1.210 1.00 0.00 N ATOM 428 CA ALA A 32 13.424 -5.164 -0.241 1.00 0.00 C ATOM 429 C ALA A 32 12.194 -4.596 -0.942 1.00 0.00 C ATOM 430 O ALA A 32 11.143 -4.408 -0.329 1.00 0.00 O ATOM 431 CB ALA A 32 13.703 -6.569 -0.758 1.00 0.00 C ATOM 0 H ALA A 32 12.388 -4.739 1.532 1.00 0.00 H new ATOM 0 HA ALA A 32 14.277 -4.524 -0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.825 -6.541 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.615 -6.951 -0.300 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.868 -7.222 -0.504 1.00 0.00 H new ATOM 437 N ASP A 33 12.342 -4.327 -2.236 1.00 0.00 N ATOM 438 CA ASP A 33 11.255 -3.790 -3.050 1.00 0.00 C ATOM 439 C ASP A 33 11.195 -4.538 -4.383 1.00 0.00 C ATOM 440 O ASP A 33 11.434 -3.960 -5.444 1.00 0.00 O ATOM 441 CB ASP A 33 11.467 -2.285 -3.282 1.00 0.00 C ATOM 442 CG ASP A 33 11.592 -1.519 -1.980 1.00 0.00 C ATOM 443 OD1 ASP A 33 12.657 -1.617 -1.333 1.00 0.00 O ATOM 444 OD2 ASP A 33 10.623 -0.826 -1.603 1.00 0.00 O ATOM 0 H ASP A 33 13.212 -4.474 -2.747 1.00 0.00 H new ATOM 0 HA ASP A 33 10.308 -3.927 -2.528 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.367 -2.134 -3.879 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.632 -1.886 -3.858 1.00 0.00 H new ATOM 449 N LEU A 34 10.873 -5.831 -4.313 1.00 0.00 N ATOM 450 CA LEU A 34 10.806 -6.679 -5.500 1.00 0.00 C ATOM 451 C LEU A 34 9.435 -6.635 -6.159 1.00 0.00 C ATOM 452 O LEU A 34 8.415 -6.788 -5.499 1.00 0.00 O ATOM 453 CB LEU A 34 11.118 -8.119 -5.115 1.00 0.00 C ATOM 454 CG LEU A 34 12.107 -8.269 -3.961 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.077 -9.682 -3.405 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.507 -7.903 -4.420 1.00 0.00 C ATOM 0 H LEU A 34 10.654 -6.314 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 34 11.539 -6.300 -6.213 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.188 -8.619 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.517 -8.636 -5.988 1.00 0.00 H new ATOM 0 HG LEU A 34 11.813 -7.587 -3.163 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.789 -9.765 -2.584 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.075 -9.908 -3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.345 -10.388 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.203 -8.014 -3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.807 -8.562 -5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.518 -6.870 -4.767 1.00 0.00 H new ATOM 468 N ASP A 35 9.428 -6.451 -7.472 1.00 0.00 N ATOM 469 CA ASP A 35 8.186 -6.406 -8.237 1.00 0.00 C ATOM 470 C ASP A 35 7.189 -5.424 -7.630 1.00 0.00 C ATOM 471 O ASP A 35 6.313 -5.813 -6.857 1.00 0.00 O ATOM 472 CB ASP A 35 7.560 -7.802 -8.303 1.00 0.00 C ATOM 473 CG ASP A 35 6.392 -7.867 -9.267 1.00 0.00 C ATOM 474 OD1 ASP A 35 6.634 -8.007 -10.485 1.00 0.00 O ATOM 475 OD2 ASP A 35 5.235 -7.780 -8.805 1.00 0.00 O ATOM 0 H ASP A 35 10.271 -6.330 -8.033 1.00 0.00 H new ATOM 0 HA ASP A 35 8.428 -6.064 -9.243 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.319 -8.523 -8.607 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.223 -8.093 -7.308 1.00 0.00 H new ATOM 480 N CYS A 36 7.321 -4.150 -7.990 1.00 0.00 N ATOM 481 CA CYS A 36 6.420 -3.117 -7.483 1.00 0.00 C ATOM 482 C CYS A 36 5.479 -2.649 -8.593 1.00 0.00 C ATOM 483 O CYS A 36 5.923 -2.318 -9.692 1.00 0.00 O ATOM 484 CB CYS A 36 7.214 -1.918 -6.950 1.00 0.00 C ATOM 485 SG CYS A 36 8.266 -2.259 -5.496 1.00 0.00 S ATOM 0 H CYS A 36 8.040 -3.808 -8.628 1.00 0.00 H new ATOM 0 HA CYS A 36 5.837 -3.545 -6.668 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.845 -1.536 -7.752 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.512 -1.125 -6.692 1.00 0.00 H new ATOM 490 N ALA A 37 4.179 -2.624 -8.302 1.00 0.00 N ATOM 491 CA ALA A 37 3.188 -2.201 -9.286 1.00 0.00 C ATOM 492 C ALA A 37 1.997 -1.519 -8.620 1.00 0.00 C ATOM 493 O ALA A 37 1.959 -1.365 -7.399 1.00 0.00 O ATOM 494 CB ALA A 37 2.723 -3.393 -10.109 1.00 0.00 C ATOM 0 H ALA A 37 3.791 -2.890 -7.397 1.00 0.00 H new ATOM 0 HA ALA A 37 3.660 -1.474 -9.947 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.984 -3.065 -10.840 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.575 -3.832 -10.627 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.276 -4.138 -9.450 1.00 0.00 H new ATOM 500 N ASN A 38 1.025 -1.114 -9.434 1.00 0.00 N ATOM 501 CA ASN A 38 -0.172 -0.446 -8.931 1.00 0.00 C ATOM 502 C ASN A 38 -1.099 -1.446 -8.234 1.00 0.00 C ATOM 503 O ASN A 38 -1.294 -2.561 -8.720 1.00 0.00 O ATOM 504 CB ASN A 38 -0.920 0.244 -10.086 1.00 0.00 C ATOM 505 CG ASN A 38 -1.704 -0.741 -10.932 1.00 0.00 C ATOM 506 OD1 ASN A 38 -2.886 -0.982 -10.688 1.00 0.00 O ATOM 507 ND2 ASN A 38 -1.046 -1.323 -11.930 1.00 0.00 N ATOM 0 H ASN A 38 1.043 -1.237 -10.446 1.00 0.00 H new ATOM 0 HA ASN A 38 0.136 0.306 -8.205 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.600 0.993 -9.680 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.204 0.772 -10.716 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.521 -1.999 -12.529 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.066 -1.094 -12.097 1.00 0.00 H new ATOM 514 N PRO A 39 -1.682 -1.062 -7.080 1.00 0.00 N ATOM 515 CA PRO A 39 -2.584 -1.920 -6.321 1.00 0.00 C ATOM 516 C PRO A 39 -4.047 -1.738 -6.725 1.00 0.00 C ATOM 517 O PRO A 39 -4.643 -0.699 -6.442 1.00 0.00 O ATOM 518 CB PRO A 39 -2.364 -1.425 -4.897 1.00 0.00 C ATOM 519 CG PRO A 39 -2.113 0.039 -5.044 1.00 0.00 C ATOM 520 CD PRO A 39 -1.514 0.247 -6.417 1.00 0.00 C ATOM 0 HA PRO A 39 -2.385 -2.981 -6.475 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.235 -1.617 -4.271 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.518 -1.928 -4.428 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.040 0.602 -4.938 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.434 0.394 -4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.028 1.039 -6.961 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.464 0.532 -6.356 1.00 0.00 H new ATOM 528 N PRO A 40 -4.654 -2.737 -7.394 1.00 0.00 N ATOM 529 CA PRO A 40 -6.043 -2.648 -7.816 1.00 0.00 C ATOM 530 C PRO A 40 -7.004 -3.206 -6.772 1.00 0.00 C ATOM 531 O PRO A 40 -7.010 -4.407 -6.498 1.00 0.00 O ATOM 532 CB PRO A 40 -6.047 -3.523 -9.063 1.00 0.00 C ATOM 533 CG PRO A 40 -5.031 -4.591 -8.785 1.00 0.00 C ATOM 534 CD PRO A 40 -4.050 -4.021 -7.784 1.00 0.00 C ATOM 0 HA PRO A 40 -6.373 -1.622 -7.976 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.033 -3.952 -9.242 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.784 -2.948 -9.951 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.511 -5.485 -8.388 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.519 -4.884 -9.702 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.925 -4.681 -6.926 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.063 -3.881 -8.226 1.00 0.00 H new ATOM 542 N ALA A 41 -7.821 -2.328 -6.198 1.00 0.00 N ATOM 543 CA ALA A 41 -8.804 -2.728 -5.200 1.00 0.00 C ATOM 544 C ALA A 41 -9.678 -1.551 -4.798 1.00 0.00 C ATOM 545 O ALA A 41 -9.477 -0.428 -5.260 1.00 0.00 O ATOM 546 CB ALA A 41 -8.115 -3.310 -3.973 1.00 0.00 C ATOM 0 H ALA A 41 -7.820 -1.330 -6.409 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.439 -3.495 -5.643 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.866 -3.603 -3.239 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.531 -4.184 -4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.454 -2.561 -3.537 1.00 0.00 H new ATOM 552 N THR A 42 -10.647 -1.816 -3.933 1.00 0.00 N ATOM 553 CA THR A 42 -11.521 -0.775 -3.425 1.00 0.00 C ATOM 554 C THR A 42 -11.152 -0.485 -1.978 1.00 0.00 C ATOM 555 O THR A 42 -11.715 -1.072 -1.054 1.00 0.00 O ATOM 556 CB THR A 42 -12.994 -1.193 -3.505 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.322 -1.591 -4.843 1.00 0.00 O ATOM 558 CG2 THR A 42 -13.892 -0.047 -3.078 1.00 0.00 C ATOM 0 H THR A 42 -10.846 -2.748 -3.569 1.00 0.00 H new ATOM 0 HA THR A 42 -11.392 0.117 -4.038 1.00 0.00 H new ATOM 0 HB THR A 42 -13.151 -2.036 -2.832 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.264 -1.858 -4.883 1.00 0.00 H new ATOM 0 HG21 THR A 42 -14.935 -0.359 -3.140 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.658 0.235 -2.051 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.729 0.807 -3.735 1.00 0.00 H new ATOM 566 N LEU A 43 -10.205 0.429 -1.786 1.00 0.00 N ATOM 567 CA LEU A 43 -9.738 0.770 -0.443 1.00 0.00 C ATOM 568 C LEU A 43 -10.868 1.346 0.406 1.00 0.00 C ATOM 569 O LEU A 43 -11.488 2.344 0.037 1.00 0.00 O ATOM 570 CB LEU A 43 -8.566 1.760 -0.506 1.00 0.00 C ATOM 571 CG LEU A 43 -7.445 1.403 -1.496 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.206 2.240 -1.220 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.108 -0.083 -1.434 1.00 0.00 C ATOM 0 H LEU A 43 -9.747 0.945 -2.538 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.392 -0.150 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.958 2.743 -0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.132 1.845 0.490 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.801 1.626 -2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.422 1.975 -1.930 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.450 3.297 -1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.857 2.049 -0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.312 -0.306 -2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.778 -0.339 -0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.993 -0.668 -1.685 1.00 0.00 H new ATOM 585 N ALA A 44 -11.131 0.709 1.548 1.00 0.00 N ATOM 586 CA ALA A 44 -12.192 1.155 2.446 1.00 0.00 C ATOM 587 C ALA A 44 -11.659 1.508 3.834 1.00 0.00 C ATOM 588 O ALA A 44 -12.192 2.394 4.502 1.00 0.00 O ATOM 589 CB ALA A 44 -13.271 0.091 2.555 1.00 0.00 C ATOM 0 H ALA A 44 -10.624 -0.115 1.871 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.620 2.062 2.019 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.056 0.436 3.228 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.695 -0.099 1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.837 -0.829 2.946 1.00 0.00 H new ATOM 595 N ASN A 45 -10.604 0.817 4.265 1.00 0.00 N ATOM 596 CA ASN A 45 -10.020 1.063 5.580 1.00 0.00 C ATOM 597 C ASN A 45 -8.645 0.406 5.710 1.00 0.00 C ATOM 598 O ASN A 45 -8.156 -0.219 4.770 1.00 0.00 O ATOM 599 CB ASN A 45 -10.962 0.568 6.688 1.00 0.00 C ATOM 600 CG ASN A 45 -10.886 -0.935 6.929 1.00 0.00 C ATOM 601 OD1 ASN A 45 -9.979 -1.417 7.606 1.00 0.00 O ATOM 602 ND2 ASN A 45 -11.852 -1.683 6.397 1.00 0.00 N ATOM 0 H ASN A 45 -10.140 0.087 3.725 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.886 2.139 5.691 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.723 1.088 7.615 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.986 0.834 6.428 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.856 -2.692 6.546 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.587 -1.246 5.841 1.00 0.00 H new ATOM 609 N ALA A 46 -8.026 0.563 6.883 1.00 0.00 N ATOM 610 CA ALA A 46 -6.702 -0.002 7.146 1.00 0.00 C ATOM 611 C ALA A 46 -6.626 -1.480 6.773 1.00 0.00 C ATOM 612 O ALA A 46 -5.814 -1.878 5.939 1.00 0.00 O ATOM 613 CB ALA A 46 -6.329 0.188 8.610 1.00 0.00 C ATOM 0 H ALA A 46 -8.423 1.079 7.668 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.989 0.533 6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.342 -0.237 8.792 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.316 1.252 8.847 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.062 -0.315 9.241 1.00 0.00 H new ATOM 619 N THR A 47 -7.477 -2.286 7.397 1.00 0.00 N ATOM 620 CA THR A 47 -7.507 -3.713 7.139 1.00 0.00 C ATOM 621 C THR A 47 -7.824 -3.991 5.677 1.00 0.00 C ATOM 622 O THR A 47 -7.289 -4.925 5.079 1.00 0.00 O ATOM 623 CB THR A 47 -8.548 -4.397 8.038 1.00 0.00 C ATOM 624 OG1 THR A 47 -8.140 -4.318 9.409 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.744 -5.851 7.649 1.00 0.00 C ATOM 0 H THR A 47 -8.157 -1.969 8.088 1.00 0.00 H new ATOM 0 HA THR A 47 -6.521 -4.119 7.364 1.00 0.00 H new ATOM 0 HB THR A 47 -9.496 -3.876 7.907 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.810 -4.755 9.975 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.487 -6.306 8.304 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.088 -5.908 6.616 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.798 -6.384 7.747 1.00 0.00 H new ATOM 633 N HIS A 48 -8.695 -3.169 5.105 1.00 0.00 N ATOM 634 CA HIS A 48 -9.074 -3.314 3.709 1.00 0.00 C ATOM 635 C HIS A 48 -7.854 -3.115 2.818 1.00 0.00 C ATOM 636 O HIS A 48 -7.726 -3.742 1.766 1.00 0.00 O ATOM 637 CB HIS A 48 -10.160 -2.305 3.348 1.00 0.00 C ATOM 638 CG HIS A 48 -11.083 -2.786 2.272 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.437 -2.967 2.467 1.00 0.00 N ATOM 640 CD2 HIS A 48 -10.843 -3.123 0.984 1.00 0.00 C ATOM 641 CE1 HIS A 48 -12.988 -3.395 1.346 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.042 -3.497 0.430 1.00 0.00 N ATOM 0 H HIS A 48 -9.151 -2.395 5.588 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.468 -4.318 3.553 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.742 -2.074 4.240 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.690 -1.376 3.025 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.935 -2.797 3.341 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.886 -3.102 0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.034 -3.623 1.203 1.00 0.00 H new ATOM 651 N PHE A 49 -6.960 -2.234 3.256 1.00 0.00 N ATOM 652 CA PHE A 49 -5.734 -1.948 2.522 1.00 0.00 C ATOM 653 C PHE A 49 -4.799 -3.154 2.568 1.00 0.00 C ATOM 654 O PHE A 49 -4.078 -3.431 1.608 1.00 0.00 O ATOM 655 CB PHE A 49 -5.043 -0.712 3.117 1.00 0.00 C ATOM 656 CG PHE A 49 -3.716 -0.385 2.490 1.00 0.00 C ATOM 657 CD1 PHE A 49 -3.573 -0.327 1.112 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.610 -0.129 3.285 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.352 -0.022 0.540 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.387 0.175 2.718 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.258 0.229 1.344 1.00 0.00 C ATOM 0 H PHE A 49 -7.064 -1.703 4.121 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.984 -1.743 1.481 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.705 0.147 3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.898 -0.870 4.186 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.425 -0.522 0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.705 -0.168 4.360 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.254 0.020 -0.535 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.533 0.370 3.349 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.303 0.467 0.899 1.00 0.00 H new ATOM 671 N GLU A 50 -4.819 -3.868 3.691 1.00 0.00 N ATOM 672 CA GLU A 50 -3.987 -5.053 3.860 1.00 0.00 C ATOM 673 C GLU A 50 -4.488 -6.193 2.975 1.00 0.00 C ATOM 674 O GLU A 50 -3.728 -7.093 2.615 1.00 0.00 O ATOM 675 CB GLU A 50 -3.988 -5.488 5.329 1.00 0.00 C ATOM 676 CG GLU A 50 -3.208 -6.767 5.590 1.00 0.00 C ATOM 677 CD GLU A 50 -3.401 -7.288 7.000 1.00 0.00 C ATOM 678 OE1 GLU A 50 -4.495 -7.815 7.292 1.00 0.00 O ATOM 679 OE2 GLU A 50 -2.460 -7.168 7.812 1.00 0.00 O ATOM 0 H GLU A 50 -5.403 -3.645 4.497 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.968 -4.807 3.561 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.567 -4.686 5.936 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.018 -5.628 5.656 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.521 -7.531 4.878 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.148 -6.584 5.416 1.00 0.00 H new ATOM 686 N SER A 51 -5.769 -6.142 2.623 1.00 0.00 N ATOM 687 CA SER A 51 -6.380 -7.170 1.786 1.00 0.00 C ATOM 688 C SER A 51 -6.165 -6.878 0.302 1.00 0.00 C ATOM 689 O SER A 51 -6.398 -7.739 -0.545 1.00 0.00 O ATOM 690 CB SER A 51 -7.883 -7.268 2.085 1.00 0.00 C ATOM 691 OG SER A 51 -8.478 -8.336 1.369 1.00 0.00 O ATOM 0 H SER A 51 -6.406 -5.397 2.905 1.00 0.00 H new ATOM 0 HA SER A 51 -5.900 -8.121 2.018 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.035 -7.414 3.154 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.372 -6.331 1.818 1.00 0.00 H new ATOM 0 HG SER A 51 -7.985 -8.486 0.536 1.00 0.00 H new ATOM 697 N THR A 52 -5.720 -5.663 -0.008 1.00 0.00 N ATOM 698 CA THR A 52 -5.479 -5.269 -1.394 1.00 0.00 C ATOM 699 C THR A 52 -4.241 -5.956 -1.957 1.00 0.00 C ATOM 700 O THR A 52 -4.252 -6.447 -3.086 1.00 0.00 O ATOM 701 CB THR A 52 -5.313 -3.741 -1.526 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.531 -3.083 -1.159 1.00 0.00 O ATOM 703 CG2 THR A 52 -4.929 -3.351 -2.948 1.00 0.00 C ATOM 0 H THR A 52 -5.519 -4.936 0.679 1.00 0.00 H new ATOM 0 HA THR A 52 -6.353 -5.581 -1.965 1.00 0.00 H new ATOM 0 HB THR A 52 -4.512 -3.429 -0.855 1.00 0.00 H new ATOM 0 HG1 THR A 52 -6.786 -3.349 -0.251 1.00 0.00 H new ATOM 0 HG21 THR A 52 -4.819 -2.268 -3.011 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.986 -3.828 -3.214 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.707 -3.677 -3.638 1.00 0.00 H new ATOM 711 N CYS A 53 -3.175 -5.986 -1.166 1.00 0.00 N ATOM 712 CA CYS A 53 -1.928 -6.610 -1.591 1.00 0.00 C ATOM 713 C CYS A 53 -1.949 -8.111 -1.328 1.00 0.00 C ATOM 714 O CYS A 53 -1.267 -8.875 -2.005 1.00 0.00 O ATOM 715 CB CYS A 53 -0.744 -5.973 -0.865 1.00 0.00 C ATOM 716 SG CYS A 53 -0.676 -4.157 -0.999 1.00 0.00 S ATOM 0 H CYS A 53 -3.149 -5.586 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.820 -6.450 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.788 -6.247 0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.180 -6.391 -1.264 1.00 0.00 H new ATOM 721 N ALA A 54 -2.751 -8.528 -0.352 1.00 0.00 N ATOM 722 CA ALA A 54 -2.854 -9.935 0.005 1.00 0.00 C ATOM 723 C ALA A 54 -3.699 -10.674 -1.017 1.00 0.00 C ATOM 724 O ALA A 54 -3.633 -11.898 -1.142 1.00 0.00 O ATOM 725 CB ALA A 54 -3.450 -10.078 1.394 1.00 0.00 C ATOM 0 H ALA A 54 -3.339 -7.908 0.205 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.856 -10.373 0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.523 -11.135 1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.812 -9.571 2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.444 -9.631 1.411 1.00 0.00 H new ATOM 731 N ALA A 55 -4.492 -9.905 -1.744 1.00 0.00 N ATOM 732 CA ALA A 55 -5.374 -10.433 -2.764 1.00 0.00 C ATOM 733 C ALA A 55 -4.603 -11.120 -3.883 1.00 0.00 C ATOM 734 O ALA A 55 -5.049 -12.130 -4.430 1.00 0.00 O ATOM 735 CB ALA A 55 -6.210 -9.306 -3.327 1.00 0.00 C ATOM 0 H ALA A 55 -4.540 -8.891 -1.640 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.016 -11.185 -2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.877 -9.696 -4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.801 -8.857 -2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.556 -8.551 -3.763 1.00 0.00 H new ATOM 741 N ILE A 56 -3.443 -10.567 -4.222 1.00 0.00 N ATOM 742 CA ILE A 56 -2.624 -11.118 -5.296 1.00 0.00 C ATOM 743 C ILE A 56 -1.395 -11.870 -4.783 1.00 0.00 C ATOM 744 O ILE A 56 -0.654 -12.458 -5.571 1.00 0.00 O ATOM 745 CB ILE A 56 -2.193 -10.020 -6.288 1.00 0.00 C ATOM 746 CG1 ILE A 56 -1.860 -8.718 -5.547 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.298 -9.793 -7.311 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.593 -7.544 -6.468 1.00 0.00 C ATOM 0 H ILE A 56 -3.050 -9.741 -3.771 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.255 -11.841 -5.813 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.292 -10.346 -6.808 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.687 -8.467 -4.883 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.985 -8.882 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -2.991 -9.016 -8.012 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.486 -10.719 -7.855 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.209 -9.481 -6.800 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.365 -6.660 -5.873 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.747 -7.774 -7.115 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.475 -7.353 -7.079 1.00 0.00 H new ATOM 760 N GLY A 57 -1.175 -11.852 -3.471 1.00 0.00 N ATOM 761 CA GLY A 57 -0.043 -12.575 -2.906 1.00 0.00 C ATOM 762 C GLY A 57 1.124 -11.686 -2.502 1.00 0.00 C ATOM 763 O GLY A 57 2.281 -12.055 -2.707 1.00 0.00 O ATOM 0 H GLY A 57 -1.753 -11.356 -2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.381 -13.132 -2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.307 -13.307 -3.634 1.00 0.00 H new ATOM 767 N GLN A 58 0.833 -10.521 -1.930 1.00 0.00 N ATOM 768 CA GLN A 58 1.882 -9.604 -1.491 1.00 0.00 C ATOM 769 C GLN A 58 1.481 -8.887 -0.203 1.00 0.00 C ATOM 770 O GLN A 58 0.403 -9.127 0.341 1.00 0.00 O ATOM 771 CB GLN A 58 2.206 -8.586 -2.587 1.00 0.00 C ATOM 772 CG GLN A 58 3.012 -9.161 -3.728 1.00 0.00 C ATOM 773 CD GLN A 58 2.248 -9.060 -5.020 1.00 0.00 C ATOM 774 OE1 GLN A 58 1.626 -10.022 -5.470 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.265 -7.876 -5.606 1.00 0.00 N ATOM 0 H GLN A 58 -0.117 -10.190 -1.760 1.00 0.00 H new ATOM 0 HA GLN A 58 2.776 -10.193 -1.289 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.274 -8.179 -2.980 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.756 -7.754 -2.147 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.959 -8.628 -3.816 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.252 -10.204 -3.522 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.797 -7.110 -5.193 1.00 0.00 H new ATOM 0 HE22 GLN A 58 1.747 -7.728 -6.472 1.00 0.00 H new ATOM 784 N ARG A 59 2.357 -8.005 0.279 1.00 0.00 N ATOM 785 CA ARG A 59 2.095 -7.261 1.514 1.00 0.00 C ATOM 786 C ARG A 59 1.958 -5.762 1.242 1.00 0.00 C ATOM 787 O ARG A 59 2.570 -5.229 0.317 1.00 0.00 O ATOM 788 CB ARG A 59 3.212 -7.515 2.533 1.00 0.00 C ATOM 789 CG ARG A 59 3.249 -8.948 3.049 1.00 0.00 C ATOM 790 CD ARG A 59 4.413 -9.173 4.002 1.00 0.00 C ATOM 791 NE ARG A 59 4.466 -10.552 4.486 1.00 0.00 N ATOM 792 CZ ARG A 59 5.356 -10.991 5.372 1.00 0.00 C ATOM 793 NH1 ARG A 59 6.261 -10.162 5.877 1.00 0.00 N ATOM 794 NH2 ARG A 59 5.341 -12.260 5.755 1.00 0.00 N ATOM 0 H ARG A 59 3.250 -7.788 -0.163 1.00 0.00 H new ATOM 0 HA ARG A 59 1.150 -7.615 1.925 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.172 -7.277 2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.085 -6.837 3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.313 -9.176 3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.330 -9.636 2.207 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.348 -8.930 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.324 -8.494 4.850 1.00 0.00 H new ATOM 0 HE ARG A 59 3.781 -11.215 4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.276 -9.184 5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.942 -10.502 6.556 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.647 -12.901 5.370 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.024 -12.596 6.434 1.00 0.00 H new ATOM 808 N ALA A 60 1.149 -5.089 2.063 1.00 0.00 N ATOM 809 CA ALA A 60 0.909 -3.657 1.914 1.00 0.00 C ATOM 810 C ALA A 60 2.087 -2.828 2.421 1.00 0.00 C ATOM 811 O ALA A 60 2.464 -2.919 3.589 1.00 0.00 O ATOM 812 CB ALA A 60 -0.367 -3.271 2.649 1.00 0.00 C ATOM 0 H ALA A 60 0.648 -5.518 2.841 1.00 0.00 H new ATOM 0 HA ALA A 60 0.796 -3.443 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.543 -2.201 2.536 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.209 -3.823 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.264 -3.512 3.707 1.00 0.00 H new ATOM 818 N ARG A 61 2.661 -2.015 1.532 1.00 0.00 N ATOM 819 CA ARG A 61 3.787 -1.161 1.893 1.00 0.00 C ATOM 820 C ARG A 61 3.733 0.161 1.121 1.00 0.00 C ATOM 821 O ARG A 61 3.651 0.175 -0.107 1.00 0.00 O ATOM 822 CB ARG A 61 5.122 -1.886 1.654 1.00 0.00 C ATOM 823 CG ARG A 61 5.496 -2.069 0.189 1.00 0.00 C ATOM 824 CD ARG A 61 6.778 -2.873 0.046 1.00 0.00 C ATOM 825 NE ARG A 61 7.862 -2.323 0.853 1.00 0.00 N ATOM 826 CZ ARG A 61 8.721 -3.069 1.542 1.00 0.00 C ATOM 827 NH1 ARG A 61 8.625 -4.392 1.519 1.00 0.00 N ATOM 828 NH2 ARG A 61 9.678 -2.490 2.255 1.00 0.00 N ATOM 0 H ARG A 61 2.363 -1.932 0.560 1.00 0.00 H new ATOM 0 HA ARG A 61 3.716 -0.934 2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.916 -1.328 2.150 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.077 -2.866 2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.686 -2.575 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.621 -1.094 -0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.593 -3.905 0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 61 7.079 -2.891 -1.001 1.00 0.00 H new ATOM 0 HE ARG A 61 7.967 -1.309 0.891 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.891 -4.841 0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.286 -4.961 2.049 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.755 -1.473 2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.337 -3.062 2.784 1.00 0.00 H new ATOM 842 N CYS A 62 3.768 1.268 1.860 1.00 0.00 N ATOM 843 CA CYS A 62 3.716 2.602 1.262 1.00 0.00 C ATOM 844 C CYS A 62 5.138 3.074 0.937 1.00 0.00 C ATOM 845 O CYS A 62 5.970 3.213 1.833 1.00 0.00 O ATOM 846 CB CYS A 62 3.012 3.576 2.228 1.00 0.00 C ATOM 847 SG CYS A 62 2.468 5.144 1.477 1.00 0.00 S ATOM 0 H CYS A 62 3.832 1.268 2.878 1.00 0.00 H new ATOM 0 HA CYS A 62 3.145 2.571 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 62 2.144 3.075 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 62 3.690 3.801 3.052 1.00 0.00 H new ATOM 852 N CYS A 63 5.417 3.312 -0.350 1.00 0.00 N ATOM 853 CA CYS A 63 6.757 3.732 -0.776 1.00 0.00 C ATOM 854 C CYS A 63 6.802 5.188 -1.241 1.00 0.00 C ATOM 855 O CYS A 63 5.834 5.718 -1.787 1.00 0.00 O ATOM 856 CB CYS A 63 7.272 2.817 -1.889 1.00 0.00 C ATOM 857 SG CYS A 63 7.867 1.202 -1.293 1.00 0.00 S ATOM 0 H CYS A 63 4.740 3.222 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 63 7.403 3.652 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.473 2.655 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.082 3.321 -2.416 1.00 0.00 H new ATOM 862 N VAL A 64 7.954 5.820 -1.008 1.00 0.00 N ATOM 863 CA VAL A 64 8.179 7.218 -1.374 1.00 0.00 C ATOM 864 C VAL A 64 8.968 7.324 -2.678 1.00 0.00 C ATOM 865 O VAL A 64 9.787 6.461 -2.994 1.00 0.00 O ATOM 866 CB VAL A 64 8.914 7.970 -0.227 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.843 7.048 0.526 1.00 0.00 C ATOM 868 CG2 VAL A 64 9.692 9.170 -0.724 1.00 0.00 C ATOM 0 H VAL A 64 8.756 5.377 -0.560 1.00 0.00 H new ATOM 0 HA VAL A 64 7.208 7.687 -1.530 1.00 0.00 H new ATOM 0 HB VAL A 64 8.134 8.328 0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.341 7.603 1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.270 6.229 0.960 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.590 6.645 -0.159 1.00 0.00 H new ATOM 0 HG21 VAL A 64 10.185 9.658 0.117 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.442 8.844 -1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.010 9.873 -1.202 1.00 0.00 H new ATOM 878 N LEU A 65 8.705 8.395 -3.427 1.00 0.00 N ATOM 879 CA LEU A 65 9.371 8.636 -4.707 1.00 0.00 C ATOM 880 C LEU A 65 10.890 8.491 -4.583 1.00 0.00 C ATOM 881 O LEU A 65 11.486 8.970 -3.619 1.00 0.00 O ATOM 882 CB LEU A 65 9.028 10.036 -5.221 1.00 0.00 C ATOM 883 CG LEU A 65 7.823 10.107 -6.163 1.00 0.00 C ATOM 884 CD1 LEU A 65 7.354 11.543 -6.321 1.00 0.00 C ATOM 885 CD2 LEU A 65 8.169 9.511 -7.521 1.00 0.00 C ATOM 0 H LEU A 65 8.030 9.114 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 65 9.014 7.888 -5.415 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.839 10.684 -4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.898 10.439 -5.739 1.00 0.00 H new ATOM 0 HG LEU A 65 7.013 9.524 -5.726 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.497 11.574 -6.994 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.066 11.941 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.162 12.146 -6.735 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.300 9.571 -8.177 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.996 10.068 -7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.459 8.468 -7.397 1.00 0.00 H new ATOM 897 N PRO A 66 11.540 7.822 -5.563 1.00 0.00 N ATOM 898 CA PRO A 66 12.995 7.619 -5.551 1.00 0.00 C ATOM 899 C PRO A 66 13.771 8.929 -5.628 1.00 0.00 C ATOM 900 O PRO A 66 13.473 9.792 -6.454 1.00 0.00 O ATOM 901 CB PRO A 66 13.263 6.783 -6.809 1.00 0.00 C ATOM 902 CG PRO A 66 11.941 6.201 -7.182 1.00 0.00 C ATOM 903 CD PRO A 66 10.916 7.206 -6.748 1.00 0.00 C ATOM 0 HA PRO A 66 13.318 7.142 -4.625 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.663 7.400 -7.614 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.996 6.001 -6.613 1.00 0.00 H new ATOM 0 HG2 PRO A 66 11.882 6.021 -8.255 1.00 0.00 H new ATOM 0 HG3 PRO A 66 11.782 5.242 -6.688 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.716 7.941 -7.527 1.00 0.00 H new ATOM 0 HD3 PRO A 66 9.965 6.733 -6.504 1.00 0.00 H new ATOM 911 N ILE A 67 14.774 9.065 -4.766 1.00 0.00 N ATOM 912 CA ILE A 67 15.605 10.261 -4.733 1.00 0.00 C ATOM 913 C ILE A 67 17.084 9.890 -4.771 1.00 0.00 C ATOM 914 O ILE A 67 17.634 9.397 -3.786 1.00 0.00 O ATOM 915 CB ILE A 67 15.324 11.110 -3.478 1.00 0.00 C ATOM 916 CG1 ILE A 67 13.849 11.524 -3.423 1.00 0.00 C ATOM 917 CG2 ILE A 67 16.228 12.335 -3.446 1.00 0.00 C ATOM 918 CD1 ILE A 67 13.401 12.347 -4.611 1.00 0.00 C ATOM 0 H ILE A 67 15.031 8.357 -4.078 1.00 0.00 H new ATOM 0 HA ILE A 67 15.356 10.851 -5.615 1.00 0.00 H new ATOM 0 HB ILE A 67 15.540 10.503 -2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 67 13.232 10.628 -3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 67 13.675 12.095 -2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 67 16.014 12.922 -2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 67 17.271 12.017 -3.431 1.00 0.00 H new ATOM 0 HG23 ILE A 67 16.047 12.944 -4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 67 12.347 12.602 -4.501 1.00 0.00 H new ATOM 0 HD12 ILE A 67 13.992 13.262 -4.664 1.00 0.00 H new ATOM 0 HD13 ILE A 67 13.541 11.771 -5.526 1.00 0.00 H new ATOM 930 N LEU A 68 17.720 10.126 -5.917 1.00 0.00 N ATOM 931 CA LEU A 68 19.135 9.814 -6.092 1.00 0.00 C ATOM 932 C LEU A 68 19.984 10.398 -4.958 1.00 0.00 C ATOM 933 O LEU A 68 20.110 11.611 -4.808 1.00 0.00 O ATOM 934 CB LEU A 68 19.614 10.251 -7.496 1.00 0.00 C ATOM 935 CG LEU A 68 19.760 11.748 -7.766 1.00 0.00 C ATOM 936 CD1 LEU A 68 18.635 12.535 -7.127 1.00 0.00 C ATOM 937 CD2 LEU A 68 21.113 12.215 -7.278 1.00 0.00 C ATOM 0 H LEU A 68 17.275 10.533 -6.740 1.00 0.00 H new ATOM 0 HA LEU A 68 19.265 8.733 -6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 68 20.580 9.782 -7.681 1.00 0.00 H new ATOM 0 HB3 LEU A 68 18.917 9.845 -8.229 1.00 0.00 H new ATOM 0 HG LEU A 68 19.694 11.924 -8.840 1.00 0.00 H new ATOM 0 HD11 LEU A 68 18.768 13.596 -7.338 1.00 0.00 H new ATOM 0 HD12 LEU A 68 17.681 12.201 -7.534 1.00 0.00 H new ATOM 0 HD13 LEU A 68 18.646 12.375 -6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 68 21.220 13.283 -7.469 1.00 0.00 H new ATOM 0 HD22 LEU A 68 21.198 12.028 -6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 68 21.897 11.672 -7.805 1.00 0.00 H new ATOM 949 N GLY A 69 20.521 9.508 -4.120 1.00 0.00 N ATOM 950 CA GLY A 69 21.353 9.941 -3.011 1.00 0.00 C ATOM 951 C GLY A 69 20.921 9.336 -1.689 1.00 0.00 C ATOM 952 O GLY A 69 21.670 9.362 -0.713 1.00 0.00 O ATOM 0 H GLY A 69 20.393 8.499 -4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 69 22.389 9.668 -3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 69 21.318 11.028 -2.938 1.00 0.00 H new ATOM 956 N GLN A 70 19.710 8.789 -1.660 1.00 0.00 N ATOM 957 CA GLN A 70 19.174 8.177 -0.450 1.00 0.00 C ATOM 958 C GLN A 70 18.576 6.813 -0.744 1.00 0.00 C ATOM 959 O GLN A 70 18.383 6.432 -1.898 1.00 0.00 O ATOM 960 CB GLN A 70 18.110 9.081 0.176 1.00 0.00 C ATOM 961 CG GLN A 70 16.815 9.135 -0.624 1.00 0.00 C ATOM 962 CD GLN A 70 15.848 10.186 -0.112 1.00 0.00 C ATOM 963 OE1 GLN A 70 14.632 10.001 -0.159 1.00 0.00 O ATOM 964 NE2 GLN A 70 16.382 11.305 0.364 1.00 0.00 N ATOM 0 H GLN A 70 19.081 8.757 -2.462 1.00 0.00 H new ATOM 0 HA GLN A 70 19.998 8.049 0.252 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.891 8.728 1.184 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.512 10.090 0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 70 17.048 9.341 -1.669 1.00 0.00 H new ATOM 0 HG3 GLN A 70 16.333 8.158 -0.591 1.00 0.00 H new ATOM 0 HE21 GLN A 70 17.396 11.418 0.385 1.00 0.00 H new ATOM 0 HE22 GLN A 70 15.779 12.052 0.709 1.00 0.00 H new ATOM 973 N ASP A 71 18.289 6.090 0.323 1.00 0.00 N ATOM 974 CA ASP A 71 17.701 4.758 0.221 1.00 0.00 C ATOM 975 C ASP A 71 16.187 4.859 0.079 1.00 0.00 C ATOM 976 O ASP A 71 15.608 5.923 0.295 1.00 0.00 O ATOM 977 CB ASP A 71 18.061 3.926 1.457 1.00 0.00 C ATOM 978 CG ASP A 71 17.551 2.499 1.365 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.245 1.660 0.753 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.461 2.224 1.905 1.00 0.00 O ATOM 0 H ASP A 71 18.454 6.402 1.280 1.00 0.00 H new ATOM 0 HA ASP A 71 18.103 4.265 -0.664 1.00 0.00 H new ATOM 0 HB2 ASP A 71 19.144 3.914 1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.644 4.401 2.345 1.00 0.00 H new ATOM 985 N ILE A 72 15.548 3.752 -0.287 1.00 0.00 N ATOM 986 CA ILE A 72 14.101 3.735 -0.452 1.00 0.00 C ATOM 987 C ILE A 72 13.400 3.530 0.893 1.00 0.00 C ATOM 988 O ILE A 72 13.685 2.576 1.618 1.00 0.00 O ATOM 989 CB ILE A 72 13.654 2.647 -1.460 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.186 2.853 -1.835 1.00 0.00 C ATOM 991 CG2 ILE A 72 13.874 1.247 -0.897 1.00 0.00 C ATOM 992 CD1 ILE A 72 11.701 1.924 -2.927 1.00 0.00 C ATOM 0 H ILE A 72 16.007 2.861 -0.474 1.00 0.00 H new ATOM 0 HA ILE A 72 13.810 4.706 -0.854 1.00 0.00 H new ATOM 0 HB ILE A 72 14.265 2.741 -2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.570 2.709 -0.947 1.00 0.00 H new ATOM 0 HG13 ILE A 72 12.044 3.884 -2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.551 0.506 -1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 72 14.933 1.104 -0.680 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.296 1.129 0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.652 2.129 -3.139 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.292 2.083 -3.829 1.00 0.00 H new ATOM 0 HD13 ILE A 72 11.810 0.890 -2.600 1.00 0.00 H new ATOM 1004 N LEU A 73 12.495 4.447 1.229 1.00 0.00 N ATOM 1005 CA LEU A 73 11.761 4.378 2.487 1.00 0.00 C ATOM 1006 C LEU A 73 10.395 3.716 2.294 1.00 0.00 C ATOM 1007 O LEU A 73 9.507 4.281 1.660 1.00 0.00 O ATOM 1008 CB LEU A 73 11.591 5.790 3.074 1.00 0.00 C ATOM 1009 CG LEU A 73 12.840 6.384 3.743 1.00 0.00 C ATOM 1010 CD1 LEU A 73 13.360 5.463 4.838 1.00 0.00 C ATOM 1011 CD2 LEU A 73 13.927 6.658 2.713 1.00 0.00 C ATOM 0 H LEU A 73 12.253 5.248 0.645 1.00 0.00 H new ATOM 0 HA LEU A 73 12.335 3.767 3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.275 6.461 2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.785 5.765 3.807 1.00 0.00 H new ATOM 0 HG LEU A 73 12.557 7.331 4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 73 14.244 5.906 5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 73 12.588 5.327 5.596 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.620 4.496 4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.801 7.078 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.203 5.727 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.556 7.366 1.972 1.00 0.00 H new ATOM 1023 N CYS A 74 10.237 2.512 2.840 1.00 0.00 N ATOM 1024 CA CYS A 74 8.976 1.781 2.726 1.00 0.00 C ATOM 1025 C CYS A 74 8.700 0.953 3.983 1.00 0.00 C ATOM 1026 O CYS A 74 9.597 0.292 4.505 1.00 0.00 O ATOM 1027 CB CYS A 74 9.003 0.857 1.504 1.00 0.00 C ATOM 1028 SG CYS A 74 9.407 1.693 -0.064 1.00 0.00 S ATOM 0 H CYS A 74 10.963 2.023 3.364 1.00 0.00 H new ATOM 0 HA CYS A 74 8.179 2.515 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 74 9.732 0.066 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 74 8.029 0.377 1.405 1.00 0.00 H new ATOM 1033 N GLN A 75 7.456 0.991 4.465 1.00 0.00 N ATOM 1034 CA GLN A 75 7.074 0.227 5.651 1.00 0.00 C ATOM 1035 C GLN A 75 5.560 0.034 5.709 1.00 0.00 C ATOM 1036 O GLN A 75 4.815 0.687 4.979 1.00 0.00 O ATOM 1037 CB GLN A 75 7.567 0.925 6.925 1.00 0.00 C ATOM 1038 CG GLN A 75 6.715 2.114 7.352 1.00 0.00 C ATOM 1039 CD GLN A 75 7.138 2.686 8.694 1.00 0.00 C ATOM 1040 OE1 GLN A 75 6.976 3.878 8.953 1.00 0.00 O ATOM 1041 NE2 GLN A 75 7.688 1.838 9.557 1.00 0.00 N ATOM 0 H GLN A 75 6.701 1.540 4.054 1.00 0.00 H new ATOM 0 HA GLN A 75 7.545 -0.754 5.585 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.592 0.199 7.738 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.591 1.263 6.768 1.00 0.00 H new ATOM 0 HG2 GLN A 75 6.780 2.893 6.593 1.00 0.00 H new ATOM 0 HG3 GLN A 75 5.671 1.807 7.405 1.00 0.00 H new ATOM 0 HE21 GLN A 75 7.805 0.857 9.304 1.00 0.00 H new ATOM 0 HE22 GLN A 75 7.993 2.168 10.472 1.00 0.00 H new ATOM 1050 N THR A 76 5.114 -0.868 6.580 1.00 0.00 N ATOM 1051 CA THR A 76 3.691 -1.151 6.733 1.00 0.00 C ATOM 1052 C THR A 76 3.072 -0.275 7.826 1.00 0.00 C ATOM 1053 O THR A 76 3.654 -0.111 8.898 1.00 0.00 O ATOM 1054 CB THR A 76 3.461 -2.634 7.079 1.00 0.00 C ATOM 1055 OG1 THR A 76 4.031 -3.466 6.061 1.00 0.00 O ATOM 1056 CG2 THR A 76 1.978 -2.940 7.213 1.00 0.00 C ATOM 0 H THR A 76 5.720 -1.416 7.191 1.00 0.00 H new ATOM 0 HA THR A 76 3.209 -0.926 5.781 1.00 0.00 H new ATOM 0 HB THR A 76 3.944 -2.838 8.034 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.540 -3.340 5.222 1.00 0.00 H new ATOM 0 HG21 THR A 76 1.845 -3.994 7.458 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.550 -2.327 8.006 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.474 -2.719 6.272 1.00 0.00 H new ATOM 1064 N PRO A 77 1.877 0.300 7.573 1.00 0.00 N ATOM 1065 CA PRO A 77 1.194 1.162 8.535 1.00 0.00 C ATOM 1066 C PRO A 77 0.298 0.384 9.495 1.00 0.00 C ATOM 1067 O PRO A 77 -0.327 -0.604 9.111 1.00 0.00 O ATOM 1068 CB PRO A 77 0.356 2.057 7.628 1.00 0.00 C ATOM 1069 CG PRO A 77 -0.009 1.185 6.472 1.00 0.00 C ATOM 1070 CD PRO A 77 1.095 0.163 6.328 1.00 0.00 C ATOM 0 HA PRO A 77 1.889 1.695 9.184 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.531 2.424 8.144 1.00 0.00 H new ATOM 0 HB3 PRO A 77 0.920 2.931 7.303 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.968 0.696 6.645 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.111 1.774 5.561 1.00 0.00 H new ATOM 0 HD2 PRO A 77 0.694 -0.844 6.218 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.708 0.360 5.448 1.00 0.00 H new ATOM 1078 N ALA A 78 0.251 0.837 10.748 1.00 0.00 N ATOM 1079 CA ALA A 78 -0.572 0.202 11.775 1.00 0.00 C ATOM 1080 C ALA A 78 -0.098 -1.216 12.087 1.00 0.00 C ATOM 1081 O ALA A 78 -0.721 -1.927 12.876 1.00 0.00 O ATOM 1082 CB ALA A 78 -2.036 0.191 11.354 1.00 0.00 C ATOM 0 H ALA A 78 0.777 1.647 11.077 1.00 0.00 H new ATOM 0 HA ALA A 78 -0.469 0.791 12.686 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.634 -0.286 12.131 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.380 1.215 11.208 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.142 -0.364 10.422 1.00 0.00 H new ATOM 1088 N GLY A 79 1.007 -1.621 11.464 1.00 0.00 N ATOM 1089 CA GLY A 79 1.543 -2.945 11.693 1.00 0.00 C ATOM 1090 C GLY A 79 0.674 -4.030 11.092 1.00 0.00 C ATOM 1091 O GLY A 79 0.569 -5.127 11.642 1.00 0.00 O ATOM 0 H GLY A 79 1.538 -1.052 10.805 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.544 -3.008 11.267 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.641 -3.114 12.765 1.00 0.00 H new ATOM 1095 N LEU A 80 0.047 -3.718 9.961 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.821 -4.670 9.276 1.00 0.00 C ATOM 1097 C LEU A 80 -0.090 -5.981 9.003 1.00 0.00 C ATOM 1098 O LEU A 80 -0.216 -6.910 9.829 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.327 -4.075 7.962 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.277 -2.891 8.112 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.372 -2.122 6.812 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.649 -3.376 8.550 1.00 0.00 C ATOM 1103 OXT LEU A 80 0.601 -6.070 7.967 1.00 0.00 O ATOM 0 H LEU A 80 0.124 -2.812 9.499 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.670 -4.879 9.927 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.468 -3.759 7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.833 -4.858 7.398 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.885 -2.220 8.877 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -3.054 -1.281 6.936 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.385 -1.752 6.535 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.746 -2.779 6.027 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.320 -2.523 8.654 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -4.048 -4.062 7.803 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.565 -3.891 9.507 1.00 0.00 H new