USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 505 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 93 THR OG1 : rot -103:sc= 0.643 USER MOD Set 1.2: A 106 GLN :FLIP amide:sc= 0.429 F(o=0.49,f=1.1) USER MOD Single : A 64 ASN :FLIP amide:sc= 0.356 F(o=-2.1!,f=0.36) USER MOD Single : A 65 THR OG1 : rot 169:sc= -0.67 USER MOD Single : A 68 MET CE :methyl -138:sc= -0.296 (180deg=-1.15) USER MOD Single : A 70 ASN : amide:sc= 0.948 K(o=0.95,f=-0.038) USER MOD Single : A 74 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.16) USER MOD Single : A 78 TYR OH : rot 11:sc= -1.5 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.693 K(o=-0.69,f=-1.4) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.115 K(o=-0.12,f=-0.63) USER MOD Single : A 95 SER OG : rot -145:sc= 1.26 USER MOD Single : A 101 GLN : amide:sc= -0.677 X(o=-0.68,f=-0.28) USER MOD Single : A 102 LYS NZ :NH3+ 155:sc= -0.883 (180deg=-1.8!) USER MOD Single : A 103 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot 180:sc= -0.241 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 THR OG1 : rot 76:sc= 0.584 USER MOD Single : A 124 SER OG : rot 93:sc= 0.955 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.371 1.756 11.526 1.00 70.33 N ATOM 280 CA ASN A 64 2.093 1.650 10.105 1.00 13.30 C ATOM 281 C ASN A 64 0.880 2.472 9.688 1.00 2.31 C ATOM 282 O ASN A 64 -0.133 2.556 10.393 1.00 62.02 O ATOM 283 CB ASN A 64 1.905 0.185 9.694 1.00 23.14 C ATOM 284 CG ASN A 64 0.822 -0.544 10.477 1.00 12.35 C ATOM 285 OD1 ASN A 64 0.226 -1.550 9.858 1.00 61.14 O flip ATOM 286 ND2 ASN A 64 0.532 -0.221 11.628 1.00 0.14 N flip ATOM 0 HA ASN A 64 2.959 2.058 9.585 1.00 13.30 H new ATOM 0 HB2 ASN A 64 1.661 0.145 8.632 1.00 23.14 H new ATOM 0 HB3 ASN A 64 2.850 -0.342 9.824 1.00 23.14 H new ATOM 0 HD21 ASN A 64 1.012 0.560 12.075 1.00 0.14 H new ATOM 0 HD22 ASN A 64 -0.188 -0.734 12.136 1.00 0.14 H new ATOM 293 N THR A 65 1.005 3.059 8.512 1.00 2.51 N ATOM 294 CA THR A 65 -0.037 3.871 7.910 1.00 3.43 C ATOM 295 C THR A 65 -1.287 3.040 7.624 1.00 50.12 C ATOM 296 O THR A 65 -2.389 3.571 7.496 1.00 23.10 O ATOM 297 CB THR A 65 0.498 4.470 6.605 1.00 20.51 C ATOM 298 OG1 THR A 65 1.004 3.414 5.781 1.00 65.42 O ATOM 299 CG2 THR A 65 1.614 5.460 6.894 1.00 71.12 C ATOM 0 H THR A 65 1.846 2.984 7.939 1.00 2.51 H new ATOM 0 HA THR A 65 -0.314 4.664 8.605 1.00 3.43 H new ATOM 0 HB THR A 65 -0.311 4.992 6.094 1.00 20.51 H new ATOM 0 HG1 THR A 65 1.186 3.759 4.882 1.00 65.42 H new ATOM 0 HG21 THR A 65 1.983 5.876 5.957 1.00 71.12 H new ATOM 0 HG22 THR A 65 1.233 6.264 7.523 1.00 71.12 H new ATOM 0 HG23 THR A 65 2.428 4.950 7.410 1.00 71.12 H new ATOM 307 N VAL A 66 -1.091 1.730 7.528 1.00 42.34 N ATOM 308 CA VAL A 66 -2.180 0.789 7.314 1.00 12.34 C ATOM 309 C VAL A 66 -3.198 0.872 8.446 1.00 14.44 C ATOM 310 O VAL A 66 -4.408 0.891 8.211 1.00 42.42 O ATOM 311 CB VAL A 66 -1.641 -0.652 7.217 1.00 14.32 C ATOM 312 CG1 VAL A 66 -2.767 -1.641 6.954 1.00 23.31 C ATOM 313 CG2 VAL A 66 -0.574 -0.745 6.139 1.00 31.34 C ATOM 0 H VAL A 66 -0.172 1.292 7.597 1.00 42.34 H new ATOM 0 HA VAL A 66 -2.668 1.054 6.376 1.00 12.34 H new ATOM 0 HB VAL A 66 -1.189 -0.913 8.174 1.00 14.32 H new ATOM 0 HG11 VAL A 66 -2.358 -2.649 6.890 1.00 23.31 H new ATOM 0 HG12 VAL A 66 -3.490 -1.594 7.768 1.00 23.31 H new ATOM 0 HG13 VAL A 66 -3.260 -1.390 6.015 1.00 23.31 H new ATOM 0 HG21 VAL A 66 -0.203 -1.768 6.082 1.00 31.34 H new ATOM 0 HG22 VAL A 66 -1.002 -0.460 5.178 1.00 31.34 H new ATOM 0 HG23 VAL A 66 0.249 -0.073 6.383 1.00 31.34 H new ATOM 323 N ALA A 67 -2.703 0.932 9.676 1.00 30.23 N ATOM 324 CA ALA A 67 -3.570 1.061 10.836 1.00 21.03 C ATOM 325 C ALA A 67 -4.283 2.406 10.802 1.00 72.02 C ATOM 326 O ALA A 67 -5.477 2.505 11.103 1.00 43.53 O ATOM 327 CB ALA A 67 -2.765 0.905 12.116 1.00 33.21 C ATOM 0 H ALA A 67 -1.707 0.893 9.894 1.00 30.23 H new ATOM 0 HA ALA A 67 -4.321 0.271 10.811 1.00 21.03 H new ATOM 0 HB1 ALA A 67 -3.427 1.004 12.976 1.00 33.21 H new ATOM 0 HB2 ALA A 67 -2.294 -0.078 12.132 1.00 33.21 H new ATOM 0 HB3 ALA A 67 -1.996 1.677 12.159 1.00 33.21 H new ATOM 333 N MET A 68 -3.538 3.434 10.408 1.00 45.42 N ATOM 334 CA MET A 68 -4.088 4.778 10.244 1.00 3.33 C ATOM 335 C MET A 68 -5.257 4.768 9.264 1.00 32.13 C ATOM 336 O MET A 68 -6.312 5.342 9.531 1.00 1.13 O ATOM 337 CB MET A 68 -3.011 5.724 9.718 1.00 64.40 C ATOM 338 CG MET A 68 -1.796 5.853 10.617 1.00 24.44 C ATOM 339 SD MET A 68 -2.106 6.878 12.064 1.00 62.42 S ATOM 340 CE MET A 68 -2.452 8.446 11.273 1.00 32.13 C ATOM 0 H MET A 68 -2.543 3.362 10.194 1.00 45.42 H new ATOM 0 HA MET A 68 -4.439 5.119 11.218 1.00 3.33 H new ATOM 0 HB2 MET A 68 -2.687 5.376 8.737 1.00 64.40 H new ATOM 0 HB3 MET A 68 -3.450 6.712 9.577 1.00 64.40 H new ATOM 0 HG2 MET A 68 -1.482 4.861 10.941 1.00 24.44 H new ATOM 0 HG3 MET A 68 -0.971 6.278 10.046 1.00 24.44 H new ATOM 0 HE1 MET A 68 -1.962 9.248 11.825 1.00 32.13 H new ATOM 0 HE2 MET A 68 -2.077 8.428 10.250 1.00 32.13 H new ATOM 0 HE3 MET A 68 -3.528 8.618 11.262 1.00 32.13 H new ATOM 350 N LEU A 69 -5.052 4.110 8.126 1.00 22.54 N ATOM 351 CA LEU A 69 -6.066 4.019 7.083 1.00 33.02 C ATOM 352 C LEU A 69 -7.344 3.359 7.592 1.00 60.13 C ATOM 353 O LEU A 69 -8.447 3.766 7.226 1.00 71.53 O ATOM 354 CB LEU A 69 -5.520 3.231 5.896 1.00 52.03 C ATOM 355 CG LEU A 69 -5.565 3.969 4.561 1.00 44.32 C ATOM 356 CD1 LEU A 69 -5.008 3.098 3.451 1.00 30.54 C ATOM 357 CD2 LEU A 69 -6.985 4.398 4.235 1.00 74.23 C ATOM 0 H LEU A 69 -4.182 3.627 7.903 1.00 22.54 H new ATOM 0 HA LEU A 69 -6.313 5.034 6.772 1.00 33.02 H new ATOM 0 HB2 LEU A 69 -4.487 2.953 6.107 1.00 52.03 H new ATOM 0 HB3 LEU A 69 -6.086 2.304 5.802 1.00 52.03 H new ATOM 0 HG LEU A 69 -4.945 4.862 4.643 1.00 44.32 H new ATOM 0 HD11 LEU A 69 -5.049 3.641 2.507 1.00 30.54 H new ATOM 0 HD12 LEU A 69 -3.974 2.839 3.676 1.00 30.54 H new ATOM 0 HD13 LEU A 69 -5.601 2.187 3.371 1.00 30.54 H new ATOM 0 HD21 LEU A 69 -6.996 4.923 3.280 1.00 74.23 H new ATOM 0 HD22 LEU A 69 -7.626 3.518 4.174 1.00 74.23 H new ATOM 0 HD23 LEU A 69 -7.353 5.061 5.017 1.00 74.23 H new ATOM 369 N ASN A 70 -7.189 2.357 8.449 1.00 63.24 N ATOM 370 CA ASN A 70 -8.333 1.624 8.988 1.00 33.22 C ATOM 371 C ASN A 70 -9.165 2.512 9.901 1.00 2.11 C ATOM 372 O ASN A 70 -10.340 2.242 10.147 1.00 72.02 O ATOM 373 CB ASN A 70 -7.869 0.377 9.746 1.00 42.12 C ATOM 374 CG ASN A 70 -7.670 -0.818 8.832 1.00 22.21 C ATOM 375 OD1 ASN A 70 -8.580 -1.623 8.637 1.00 52.31 O ATOM 376 ND2 ASN A 70 -6.484 -0.944 8.258 1.00 73.32 N ATOM 0 H ASN A 70 -6.283 2.032 8.787 1.00 63.24 H new ATOM 0 HA ASN A 70 -8.955 1.311 8.149 1.00 33.22 H new ATOM 0 HB2 ASN A 70 -6.934 0.596 10.261 1.00 42.12 H new ATOM 0 HB3 ASN A 70 -8.604 0.127 10.511 1.00 42.12 H new ATOM 0 HD21 ASN A 70 -6.302 -1.728 7.631 1.00 73.32 H new ATOM 0 HD22 ASN A 70 -5.753 -0.257 8.443 1.00 73.32 H new ATOM 383 N GLU A 71 -8.546 3.567 10.410 1.00 73.52 N ATOM 384 CA GLU A 71 -9.260 4.545 11.218 1.00 55.41 C ATOM 385 C GLU A 71 -10.037 5.511 10.328 1.00 14.51 C ATOM 386 O GLU A 71 -11.108 5.992 10.698 1.00 40.33 O ATOM 387 CB GLU A 71 -8.288 5.337 12.092 1.00 34.14 C ATOM 388 CG GLU A 71 -7.328 4.472 12.886 1.00 62.44 C ATOM 389 CD GLU A 71 -6.486 5.275 13.857 1.00 61.24 C ATOM 390 OE1 GLU A 71 -6.668 6.512 13.937 1.00 4.44 O ATOM 391 OE2 GLU A 71 -5.638 4.671 14.546 1.00 30.50 O ATOM 0 H GLU A 71 -7.555 3.768 10.279 1.00 73.52 H new ATOM 0 HA GLU A 71 -9.957 4.004 11.858 1.00 55.41 H new ATOM 0 HB2 GLU A 71 -7.713 6.012 11.458 1.00 34.14 H new ATOM 0 HB3 GLU A 71 -8.859 5.957 12.783 1.00 34.14 H new ATOM 0 HG2 GLU A 71 -7.893 3.720 13.437 1.00 62.44 H new ATOM 0 HG3 GLU A 71 -6.673 3.938 12.198 1.00 62.44 H new ATOM 398 N LEU A 72 -9.491 5.790 9.153 1.00 42.31 N ATOM 399 CA LEU A 72 -10.065 6.788 8.259 1.00 21.41 C ATOM 400 C LEU A 72 -11.159 6.202 7.373 1.00 11.35 C ATOM 401 O LEU A 72 -12.333 6.543 7.511 1.00 2.23 O ATOM 402 CB LEU A 72 -8.972 7.413 7.390 1.00 71.12 C ATOM 403 CG LEU A 72 -7.941 8.253 8.145 1.00 44.52 C ATOM 404 CD1 LEU A 72 -6.915 8.823 7.181 1.00 33.02 C ATOM 405 CD2 LEU A 72 -8.622 9.371 8.922 1.00 45.04 C ATOM 0 H LEU A 72 -8.649 5.339 8.795 1.00 42.31 H new ATOM 0 HA LEU A 72 -10.520 7.557 8.883 1.00 21.41 H new ATOM 0 HB2 LEU A 72 -8.450 6.615 6.861 1.00 71.12 H new ATOM 0 HB3 LEU A 72 -9.445 8.040 6.634 1.00 71.12 H new ATOM 0 HG LEU A 72 -7.427 7.607 8.857 1.00 44.52 H new ATOM 0 HD11 LEU A 72 -6.188 9.418 7.733 1.00 33.02 H new ATOM 0 HD12 LEU A 72 -6.403 8.007 6.670 1.00 33.02 H new ATOM 0 HD13 LEU A 72 -7.417 9.453 6.446 1.00 33.02 H new ATOM 0 HD21 LEU A 72 -7.870 9.956 9.452 1.00 45.04 H new ATOM 0 HD22 LEU A 72 -9.164 10.017 8.231 1.00 45.04 H new ATOM 0 HD23 LEU A 72 -9.320 8.942 9.641 1.00 45.04 H new ATOM 417 N ARG A 73 -10.771 5.319 6.468 1.00 32.22 N ATOM 418 CA ARG A 73 -11.700 4.767 5.495 1.00 15.52 C ATOM 419 C ARG A 73 -11.489 3.266 5.354 1.00 41.21 C ATOM 420 O ARG A 73 -10.477 2.819 4.816 1.00 42.53 O ATOM 421 CB ARG A 73 -11.524 5.470 4.137 1.00 33.42 C ATOM 422 CG ARG A 73 -12.291 4.823 2.994 1.00 41.44 C ATOM 423 CD ARG A 73 -13.794 4.846 3.220 1.00 10.35 C ATOM 424 NE ARG A 73 -14.421 6.036 2.650 1.00 42.14 N ATOM 425 CZ ARG A 73 -15.358 6.751 3.262 1.00 60.15 C ATOM 426 NH1 ARG A 73 -15.735 6.452 4.500 1.00 13.32 N ATOM 427 NH2 ARG A 73 -15.913 7.773 2.622 1.00 43.44 N ATOM 0 H ARG A 73 -9.817 4.968 6.386 1.00 32.22 H new ATOM 0 HA ARG A 73 -12.718 4.938 5.844 1.00 15.52 H new ATOM 0 HB2 ARG A 73 -11.845 6.507 4.234 1.00 33.42 H new ATOM 0 HB3 ARG A 73 -10.464 5.487 3.884 1.00 33.42 H new ATOM 0 HG2 ARG A 73 -12.058 5.342 2.064 1.00 41.44 H new ATOM 0 HG3 ARG A 73 -11.960 3.791 2.875 1.00 41.44 H new ATOM 0 HD2 ARG A 73 -14.240 3.955 2.777 1.00 10.35 H new ATOM 0 HD3 ARG A 73 -13.999 4.807 4.290 1.00 10.35 H new ATOM 0 HE ARG A 73 -14.120 6.337 1.723 1.00 42.14 H new ATOM 0 HH11 ARG A 73 -15.304 5.667 4.989 1.00 13.32 H new ATOM 0 HH12 ARG A 73 -16.455 7.007 4.962 1.00 13.32 H new ATOM 0 HH21 ARG A 73 -15.619 8.001 1.672 1.00 43.44 H new ATOM 0 HH22 ARG A 73 -16.634 8.331 3.080 1.00 43.44 H new ATOM 441 N HIS A 74 -12.442 2.496 5.859 1.00 14.23 N ATOM 442 CA HIS A 74 -12.398 1.051 5.716 1.00 54.25 C ATOM 443 C HIS A 74 -12.934 0.652 4.345 1.00 43.40 C ATOM 444 O HIS A 74 -13.487 1.483 3.624 1.00 64.32 O ATOM 445 CB HIS A 74 -13.167 0.351 6.848 1.00 35.23 C ATOM 446 CG HIS A 74 -14.554 0.871 7.081 1.00 71.43 C ATOM 447 ND1 HIS A 74 -14.961 1.474 8.252 1.00 51.21 N ATOM 448 CD2 HIS A 74 -15.645 0.846 6.277 1.00 74.45 C ATOM 449 CE1 HIS A 74 -16.255 1.789 8.125 1.00 30.13 C ATOM 450 NE2 HIS A 74 -16.718 1.428 6.941 1.00 42.40 N ATOM 0 H HIS A 74 -13.252 2.848 6.370 1.00 14.23 H new ATOM 0 HA HIS A 74 -11.361 0.724 5.791 1.00 54.25 H new ATOM 0 HB2 HIS A 74 -13.226 -0.714 6.624 1.00 35.23 H new ATOM 0 HB3 HIS A 74 -12.597 0.451 7.772 1.00 35.23 H new ATOM 0 HD2 HIS A 74 -15.676 0.438 5.278 1.00 74.45 H new ATOM 0 HE1 HIS A 74 -16.844 2.274 8.889 1.00 30.13 H new ATOM 0 HE2 HIS A 74 -17.667 1.551 6.588 1.00 42.40 H new ATOM 458 N GLY A 75 -12.782 -0.615 3.991 1.00 20.32 N ATOM 459 CA GLY A 75 -13.045 -1.028 2.634 1.00 64.40 C ATOM 460 C GLY A 75 -11.783 -0.935 1.814 1.00 11.01 C ATOM 461 O GLY A 75 -11.823 -0.798 0.593 1.00 1.40 O ATOM 0 H GLY A 75 -12.482 -1.361 4.619 1.00 20.32 H new ATOM 0 HA2 GLY A 75 -13.421 -2.051 2.623 1.00 64.40 H new ATOM 0 HA3 GLY A 75 -13.820 -0.398 2.197 1.00 64.40 H new ATOM 465 N LEU A 76 -10.663 -0.998 2.517 1.00 43.11 N ATOM 466 CA LEU A 76 -9.346 -0.892 1.916 1.00 1.23 C ATOM 467 C LEU A 76 -8.762 -2.280 1.674 1.00 40.13 C ATOM 468 O LEU A 76 -8.392 -2.991 2.609 1.00 34.33 O ATOM 469 CB LEU A 76 -8.405 -0.049 2.803 1.00 74.12 C ATOM 470 CG LEU A 76 -8.102 -0.591 4.214 1.00 53.15 C ATOM 471 CD1 LEU A 76 -6.988 0.212 4.852 1.00 53.02 C ATOM 472 CD2 LEU A 76 -9.329 -0.554 5.112 1.00 4.23 C ATOM 0 H LEU A 76 -10.644 -1.125 3.529 1.00 43.11 H new ATOM 0 HA LEU A 76 -9.445 -0.386 0.955 1.00 1.23 H new ATOM 0 HB2 LEU A 76 -7.459 0.070 2.275 1.00 74.12 H new ATOM 0 HB3 LEU A 76 -8.839 0.945 2.908 1.00 74.12 H new ATOM 0 HG LEU A 76 -7.795 -1.631 4.103 1.00 53.15 H new ATOM 0 HD11 LEU A 76 -6.782 -0.179 5.848 1.00 53.02 H new ATOM 0 HD12 LEU A 76 -6.089 0.137 4.240 1.00 53.02 H new ATOM 0 HD13 LEU A 76 -7.290 1.257 4.928 1.00 53.02 H new ATOM 0 HD21 LEU A 76 -9.071 -0.945 6.096 1.00 4.23 H new ATOM 0 HD22 LEU A 76 -9.678 0.474 5.209 1.00 4.23 H new ATOM 0 HD23 LEU A 76 -10.119 -1.165 4.675 1.00 4.23 H new ATOM 484 N ILE A 77 -8.704 -2.675 0.417 1.00 73.04 N ATOM 485 CA ILE A 77 -8.185 -3.984 0.066 1.00 41.22 C ATOM 486 C ILE A 77 -6.773 -3.866 -0.491 1.00 53.43 C ATOM 487 O ILE A 77 -6.574 -3.336 -1.585 1.00 43.21 O ATOM 488 CB ILE A 77 -9.080 -4.712 -0.964 1.00 65.40 C ATOM 489 CG1 ILE A 77 -10.535 -4.770 -0.485 1.00 4.21 C ATOM 490 CG2 ILE A 77 -8.558 -6.117 -1.224 1.00 22.31 C ATOM 491 CD1 ILE A 77 -11.367 -3.588 -0.921 1.00 3.24 C ATOM 0 H ILE A 77 -9.009 -2.111 -0.376 1.00 73.04 H new ATOM 0 HA ILE A 77 -8.175 -4.574 0.982 1.00 41.22 H new ATOM 0 HB ILE A 77 -9.048 -4.146 -1.895 1.00 65.40 H new ATOM 0 HG12 ILE A 77 -10.995 -5.684 -0.860 1.00 4.21 H new ATOM 0 HG13 ILE A 77 -10.547 -4.830 0.603 1.00 4.21 H new ATOM 0 HG21 ILE A 77 -9.200 -6.615 -1.951 1.00 22.31 H new ATOM 0 HG22 ILE A 77 -7.542 -6.061 -1.615 1.00 22.31 H new ATOM 0 HG23 ILE A 77 -8.558 -6.683 -0.293 1.00 22.31 H new ATOM 0 HD11 ILE A 77 -12.384 -3.700 -0.545 1.00 3.24 H new ATOM 0 HD12 ILE A 77 -10.932 -2.671 -0.524 1.00 3.24 H new ATOM 0 HD13 ILE A 77 -11.387 -3.539 -2.010 1.00 3.24 H new ATOM 503 N TYR A 78 -5.799 -4.339 0.275 1.00 50.52 N ATOM 504 CA TYR A 78 -4.415 -4.359 -0.178 1.00 33.15 C ATOM 505 C TYR A 78 -4.158 -5.615 -0.997 1.00 52.14 C ATOM 506 O TYR A 78 -4.392 -6.731 -0.524 1.00 4.31 O ATOM 507 CB TYR A 78 -3.446 -4.324 1.004 1.00 71.13 C ATOM 508 CG TYR A 78 -3.555 -3.091 1.865 1.00 33.41 C ATOM 509 CD1 TYR A 78 -4.416 -3.059 2.952 1.00 4.31 C ATOM 510 CD2 TYR A 78 -2.782 -1.967 1.603 1.00 20.44 C ATOM 511 CE1 TYR A 78 -4.507 -1.941 3.753 1.00 31.35 C ATOM 512 CE2 TYR A 78 -2.862 -0.847 2.406 1.00 4.14 C ATOM 513 CZ TYR A 78 -3.728 -0.839 3.476 1.00 22.30 C ATOM 514 OH TYR A 78 -3.803 0.266 4.285 1.00 33.33 O ATOM 0 H TYR A 78 -5.942 -4.714 1.213 1.00 50.52 H new ATOM 0 HA TYR A 78 -4.249 -3.473 -0.791 1.00 33.15 H new ATOM 0 HB2 TYR A 78 -3.619 -5.202 1.626 1.00 71.13 H new ATOM 0 HB3 TYR A 78 -2.427 -4.398 0.624 1.00 71.13 H new ATOM 0 HD1 TYR A 78 -5.024 -3.923 3.174 1.00 4.31 H new ATOM 0 HD2 TYR A 78 -2.109 -1.969 0.759 1.00 20.44 H new ATOM 0 HE1 TYR A 78 -5.185 -1.929 4.593 1.00 31.35 H new ATOM 0 HE2 TYR A 78 -2.249 0.017 2.196 1.00 4.14 H new ATOM 0 HH TYR A 78 -4.312 0.046 5.093 1.00 33.33 H new ATOM 524 N LYS A 79 -3.676 -5.438 -2.214 1.00 71.10 N ATOM 525 CA LYS A 79 -3.423 -6.560 -3.099 1.00 65.43 C ATOM 526 C LYS A 79 -2.033 -6.444 -3.718 1.00 35.22 C ATOM 527 O LYS A 79 -1.641 -5.380 -4.198 1.00 61.12 O ATOM 528 CB LYS A 79 -4.510 -6.624 -4.184 1.00 53.34 C ATOM 529 CG LYS A 79 -4.535 -5.407 -5.101 1.00 34.01 C ATOM 530 CD LYS A 79 -5.840 -5.296 -5.879 1.00 33.14 C ATOM 531 CE LYS A 79 -6.982 -4.823 -4.989 1.00 43.33 C ATOM 532 NZ LYS A 79 -8.217 -4.539 -5.769 1.00 1.13 N ATOM 0 H LYS A 79 -3.452 -4.526 -2.612 1.00 71.10 H new ATOM 0 HA LYS A 79 -3.457 -7.485 -2.524 1.00 65.43 H new ATOM 0 HB2 LYS A 79 -4.356 -7.519 -4.787 1.00 53.34 H new ATOM 0 HB3 LYS A 79 -5.484 -6.726 -3.704 1.00 53.34 H new ATOM 0 HG2 LYS A 79 -4.391 -4.504 -4.507 1.00 34.01 H new ATOM 0 HG3 LYS A 79 -3.701 -5.465 -5.801 1.00 34.01 H new ATOM 0 HD2 LYS A 79 -5.712 -4.601 -6.709 1.00 33.14 H new ATOM 0 HD3 LYS A 79 -6.091 -6.265 -6.311 1.00 33.14 H new ATOM 0 HE2 LYS A 79 -7.195 -5.584 -4.238 1.00 43.33 H new ATOM 0 HE3 LYS A 79 -6.676 -3.924 -4.454 1.00 43.33 H new ATOM 0 HZ1 LYS A 79 -8.969 -4.220 -5.125 1.00 1.13 H new ATOM 0 HZ2 LYS A 79 -8.022 -3.795 -6.469 1.00 1.13 H new ATOM 0 HZ3 LYS A 79 -8.525 -5.403 -6.259 1.00 1.13 H new ATOM 546 N LEU A 80 -1.274 -7.530 -3.670 1.00 41.31 N ATOM 547 CA LEU A 80 0.039 -7.563 -4.293 1.00 34.34 C ATOM 548 C LEU A 80 -0.127 -7.785 -5.787 1.00 24.22 C ATOM 549 O LEU A 80 -0.379 -8.902 -6.232 1.00 54.35 O ATOM 550 CB LEU A 80 0.908 -8.669 -3.681 1.00 64.40 C ATOM 551 CG LEU A 80 2.344 -8.743 -4.216 1.00 10.31 C ATOM 552 CD1 LEU A 80 3.126 -7.496 -3.836 1.00 41.34 C ATOM 553 CD2 LEU A 80 3.045 -9.989 -3.698 1.00 51.31 C ATOM 0 H LEU A 80 -1.545 -8.397 -3.207 1.00 41.31 H new ATOM 0 HA LEU A 80 0.541 -6.612 -4.118 1.00 34.34 H new ATOM 0 HB2 LEU A 80 0.947 -8.523 -2.602 1.00 64.40 H new ATOM 0 HB3 LEU A 80 0.422 -9.629 -3.856 1.00 64.40 H new ATOM 0 HG LEU A 80 2.298 -8.800 -5.304 1.00 10.31 H new ATOM 0 HD11 LEU A 80 4.141 -7.570 -4.226 1.00 41.34 H new ATOM 0 HD12 LEU A 80 2.638 -6.618 -4.259 1.00 41.34 H new ATOM 0 HD13 LEU A 80 3.160 -7.405 -2.750 1.00 41.34 H new ATOM 0 HD21 LEU A 80 4.062 -10.023 -4.089 1.00 51.31 H new ATOM 0 HD22 LEU A 80 3.075 -9.963 -2.609 1.00 51.31 H new ATOM 0 HD23 LEU A 80 2.501 -10.875 -4.025 1.00 51.31 H new ATOM 565 N GLU A 81 -0.016 -6.716 -6.556 1.00 51.24 N ATOM 566 CA GLU A 81 -0.289 -6.794 -7.979 1.00 33.45 C ATOM 567 C GLU A 81 0.956 -7.158 -8.774 1.00 44.43 C ATOM 568 O GLU A 81 0.868 -7.812 -9.813 1.00 33.42 O ATOM 569 CB GLU A 81 -0.881 -5.481 -8.499 1.00 31.34 C ATOM 570 CG GLU A 81 -0.016 -4.254 -8.249 1.00 5.44 C ATOM 571 CD GLU A 81 -0.487 -3.068 -9.059 1.00 34.12 C ATOM 572 OE1 GLU A 81 -1.543 -2.498 -8.722 1.00 74.31 O ATOM 573 OE2 GLU A 81 0.174 -2.725 -10.058 1.00 14.22 O ATOM 0 H GLU A 81 0.259 -5.792 -6.222 1.00 51.24 H new ATOM 0 HA GLU A 81 -1.022 -7.589 -8.119 1.00 33.45 H new ATOM 0 HB2 GLU A 81 -1.054 -5.575 -9.571 1.00 31.34 H new ATOM 0 HB3 GLU A 81 -1.853 -5.326 -8.031 1.00 31.34 H new ATOM 0 HG2 GLU A 81 -0.037 -4.003 -7.189 1.00 5.44 H new ATOM 0 HG3 GLU A 81 1.020 -4.480 -8.502 1.00 5.44 H new ATOM 580 N SER A 82 2.112 -6.740 -8.287 1.00 4.20 N ATOM 581 CA SER A 82 3.359 -6.963 -9.002 1.00 51.21 C ATOM 582 C SER A 82 4.508 -7.198 -8.029 1.00 24.22 C ATOM 583 O SER A 82 4.683 -6.450 -7.065 1.00 65.13 O ATOM 584 CB SER A 82 3.671 -5.759 -9.902 1.00 42.04 C ATOM 585 OG SER A 82 2.601 -5.493 -10.800 1.00 62.24 O ATOM 0 H SER A 82 2.214 -6.245 -7.401 1.00 4.20 H new ATOM 0 HA SER A 82 3.245 -7.854 -9.620 1.00 51.21 H new ATOM 0 HB2 SER A 82 3.858 -4.880 -9.285 1.00 42.04 H new ATOM 0 HB3 SER A 82 4.583 -5.951 -10.467 1.00 42.04 H new ATOM 0 HG SER A 82 2.827 -4.721 -11.359 1.00 62.24 H new ATOM 591 N GLN A 83 5.273 -8.251 -8.270 1.00 33.42 N ATOM 592 CA GLN A 83 6.470 -8.513 -7.490 1.00 55.53 C ATOM 593 C GLN A 83 7.622 -8.842 -8.423 1.00 24.44 C ATOM 594 O GLN A 83 7.648 -9.906 -9.044 1.00 74.33 O ATOM 595 CB GLN A 83 6.234 -9.654 -6.493 1.00 3.43 C ATOM 596 CG GLN A 83 7.281 -9.735 -5.387 1.00 71.13 C ATOM 597 CD GLN A 83 8.600 -10.351 -5.825 1.00 34.00 C ATOM 598 OE1 GLN A 83 8.638 -11.252 -6.661 1.00 72.11 O ATOM 599 NE2 GLN A 83 9.692 -9.849 -5.274 1.00 52.21 N ATOM 0 H GLN A 83 5.085 -8.938 -9.000 1.00 33.42 H new ATOM 0 HA GLN A 83 6.721 -7.621 -6.917 1.00 55.53 H new ATOM 0 HB2 GLN A 83 5.250 -9.530 -6.040 1.00 3.43 H new ATOM 0 HB3 GLN A 83 6.218 -10.600 -7.035 1.00 3.43 H new ATOM 0 HG2 GLN A 83 7.470 -8.731 -5.006 1.00 71.13 H new ATOM 0 HG3 GLN A 83 6.876 -10.319 -4.560 1.00 71.13 H new ATOM 0 HE21 GLN A 83 9.618 -9.102 -4.584 1.00 52.21 H new ATOM 0 HE22 GLN A 83 10.609 -10.209 -5.539 1.00 52.21 H new ATOM 608 N THR A 84 8.564 -7.921 -8.530 1.00 32.52 N ATOM 609 CA THR A 84 9.700 -8.092 -9.420 1.00 62.10 C ATOM 610 C THR A 84 10.962 -7.519 -8.793 1.00 22.44 C ATOM 611 O THR A 84 10.919 -6.484 -8.133 1.00 35.31 O ATOM 612 CB THR A 84 9.462 -7.405 -10.782 1.00 45.33 C ATOM 613 OG1 THR A 84 8.973 -6.072 -10.575 1.00 31.54 O ATOM 614 CG2 THR A 84 8.476 -8.191 -11.639 1.00 11.10 C ATOM 0 H THR A 84 8.565 -7.044 -8.010 1.00 32.52 H new ATOM 0 HA THR A 84 9.821 -9.163 -9.582 1.00 62.10 H new ATOM 0 HB THR A 84 10.414 -7.369 -11.312 1.00 45.33 H new ATOM 0 HG1 THR A 84 8.825 -5.640 -11.442 1.00 31.54 H new ATOM 0 HG21 THR A 84 8.332 -7.679 -12.590 1.00 11.10 H new ATOM 0 HG22 THR A 84 8.869 -9.191 -11.821 1.00 11.10 H new ATOM 0 HG23 THR A 84 7.521 -8.266 -11.119 1.00 11.10 H new ATOM 622 N GLY A 85 12.075 -8.197 -8.992 1.00 71.11 N ATOM 623 CA GLY A 85 13.339 -7.710 -8.488 1.00 41.04 C ATOM 624 C GLY A 85 14.189 -8.825 -7.925 1.00 22.53 C ATOM 625 O GLY A 85 13.672 -9.900 -7.616 1.00 23.02 O ATOM 0 H GLY A 85 12.128 -9.082 -9.497 1.00 71.11 H new ATOM 0 HA2 GLY A 85 13.881 -7.210 -9.291 1.00 41.04 H new ATOM 0 HA3 GLY A 85 13.158 -6.965 -7.713 1.00 41.04 H new ATOM 629 N PRO A 86 15.500 -8.598 -7.789 1.00 4.41 N ATOM 630 CA PRO A 86 16.435 -9.594 -7.255 1.00 34.20 C ATOM 631 C PRO A 86 16.149 -9.929 -5.794 1.00 15.54 C ATOM 632 O PRO A 86 15.358 -9.260 -5.140 1.00 73.10 O ATOM 633 CB PRO A 86 17.803 -8.917 -7.390 1.00 41.32 C ATOM 634 CG PRO A 86 17.507 -7.459 -7.462 1.00 31.35 C ATOM 635 CD PRO A 86 16.176 -7.342 -8.147 1.00 32.15 C ATOM 0 HA PRO A 86 16.364 -10.543 -7.787 1.00 34.20 H new ATOM 0 HB2 PRO A 86 18.443 -9.148 -6.539 1.00 41.32 H new ATOM 0 HB3 PRO A 86 18.326 -9.258 -8.284 1.00 41.32 H new ATOM 0 HG2 PRO A 86 17.474 -7.018 -6.466 1.00 31.35 H new ATOM 0 HG3 PRO A 86 18.281 -6.931 -8.019 1.00 31.35 H new ATOM 0 HD2 PRO A 86 15.619 -6.472 -7.799 1.00 32.15 H new ATOM 0 HD3 PRO A 86 16.287 -7.238 -9.226 1.00 32.15 H new ATOM 643 N VAL A 87 16.807 -10.958 -5.279 1.00 54.51 N ATOM 644 CA VAL A 87 16.588 -11.384 -3.901 1.00 72.24 C ATOM 645 C VAL A 87 17.181 -10.377 -2.910 1.00 13.22 C ATOM 646 O VAL A 87 16.718 -10.262 -1.779 1.00 71.23 O ATOM 647 CB VAL A 87 17.177 -12.794 -3.642 1.00 35.23 C ATOM 648 CG1 VAL A 87 18.695 -12.792 -3.761 1.00 4.04 C ATOM 649 CG2 VAL A 87 16.741 -13.323 -2.283 1.00 62.15 C ATOM 0 H VAL A 87 17.494 -11.512 -5.790 1.00 54.51 H new ATOM 0 HA VAL A 87 15.510 -11.430 -3.747 1.00 72.24 H new ATOM 0 HB VAL A 87 16.785 -13.462 -4.409 1.00 35.23 H new ATOM 0 HG11 VAL A 87 19.076 -13.796 -3.574 1.00 4.04 H new ATOM 0 HG12 VAL A 87 18.981 -12.477 -4.765 1.00 4.04 H new ATOM 0 HG13 VAL A 87 19.116 -12.102 -3.030 1.00 4.04 H new ATOM 0 HG21 VAL A 87 17.167 -14.314 -2.124 1.00 62.15 H new ATOM 0 HG22 VAL A 87 17.090 -12.649 -1.501 1.00 62.15 H new ATOM 0 HG23 VAL A 87 15.653 -13.386 -2.249 1.00 62.15 H new ATOM 659 N HIS A 88 18.197 -9.634 -3.346 1.00 1.15 N ATOM 660 CA HIS A 88 18.846 -8.664 -2.472 1.00 70.11 C ATOM 661 C HIS A 88 18.067 -7.349 -2.446 1.00 43.35 C ATOM 662 O HIS A 88 18.117 -6.607 -1.464 1.00 1.42 O ATOM 663 CB HIS A 88 20.309 -8.432 -2.890 1.00 32.34 C ATOM 664 CG HIS A 88 20.494 -7.776 -4.230 1.00 22.10 C ATOM 665 ND1 HIS A 88 20.697 -8.464 -5.406 1.00 62.23 N ATOM 666 CD2 HIS A 88 20.525 -6.459 -4.559 1.00 1.53 C ATOM 667 CE1 HIS A 88 20.845 -7.565 -6.388 1.00 15.52 C ATOM 668 NE2 HIS A 88 20.747 -6.334 -5.926 1.00 74.21 N ATOM 0 H HIS A 88 18.584 -9.685 -4.289 1.00 1.15 H new ATOM 0 HA HIS A 88 18.851 -9.073 -1.462 1.00 70.11 H new ATOM 0 HB2 HIS A 88 20.794 -7.817 -2.132 1.00 32.34 H new ATOM 0 HB3 HIS A 88 20.825 -9.392 -2.899 1.00 32.34 H new ATOM 0 HD2 HIS A 88 20.397 -5.639 -3.868 1.00 1.53 H new ATOM 0 HE1 HIS A 88 21.022 -7.816 -7.423 1.00 15.52 H new ATOM 0 HE2 HIS A 88 20.819 -5.469 -6.461 1.00 74.21 H new ATOM 676 N ALA A 89 17.335 -7.075 -3.517 1.00 63.43 N ATOM 677 CA ALA A 89 16.537 -5.859 -3.603 1.00 4.12 C ATOM 678 C ALA A 89 15.283 -6.087 -4.443 1.00 24.50 C ATOM 679 O ALA A 89 15.200 -5.640 -5.588 1.00 73.05 O ATOM 680 CB ALA A 89 17.364 -4.714 -4.177 1.00 72.52 C ATOM 0 H ALA A 89 17.277 -7.678 -4.338 1.00 63.43 H new ATOM 0 HA ALA A 89 16.225 -5.588 -2.594 1.00 4.12 H new ATOM 0 HB1 ALA A 89 16.751 -3.815 -4.233 1.00 72.52 H new ATOM 0 HB2 ALA A 89 18.223 -4.527 -3.533 1.00 72.52 H new ATOM 0 HB3 ALA A 89 17.710 -4.980 -5.176 1.00 72.52 H new ATOM 686 N PRO A 90 14.303 -6.823 -3.897 1.00 32.42 N ATOM 687 CA PRO A 90 13.048 -7.083 -4.587 1.00 12.42 C ATOM 688 C PRO A 90 12.061 -5.936 -4.435 1.00 54.10 C ATOM 689 O PRO A 90 11.999 -5.282 -3.394 1.00 62.01 O ATOM 690 CB PRO A 90 12.520 -8.337 -3.898 1.00 74.13 C ATOM 691 CG PRO A 90 13.084 -8.290 -2.515 1.00 30.35 C ATOM 692 CD PRO A 90 14.353 -7.474 -2.577 1.00 13.45 C ATOM 0 HA PRO A 90 13.187 -7.199 -5.662 1.00 12.42 H new ATOM 0 HB2 PRO A 90 11.430 -8.347 -3.879 1.00 74.13 H new ATOM 0 HB3 PRO A 90 12.838 -9.238 -4.423 1.00 74.13 H new ATOM 0 HG2 PRO A 90 12.371 -7.840 -1.824 1.00 30.35 H new ATOM 0 HG3 PRO A 90 13.291 -9.296 -2.150 1.00 30.35 H new ATOM 0 HD2 PRO A 90 14.393 -6.740 -1.773 1.00 13.45 H new ATOM 0 HD3 PRO A 90 15.237 -8.104 -2.478 1.00 13.45 H new ATOM 700 N LEU A 91 11.290 -5.698 -5.479 1.00 23.33 N ATOM 701 CA LEU A 91 10.303 -4.637 -5.465 1.00 33.03 C ATOM 702 C LEU A 91 8.908 -5.240 -5.373 1.00 42.33 C ATOM 703 O LEU A 91 8.477 -5.994 -6.252 1.00 55.13 O ATOM 704 CB LEU A 91 10.454 -3.762 -6.720 1.00 64.34 C ATOM 705 CG LEU A 91 9.716 -2.412 -6.707 1.00 2.51 C ATOM 706 CD1 LEU A 91 8.218 -2.594 -6.884 1.00 1.21 C ATOM 707 CD2 LEU A 91 10.010 -1.651 -5.423 1.00 63.51 C ATOM 0 H LEU A 91 11.329 -6.227 -6.350 1.00 23.33 H new ATOM 0 HA LEU A 91 10.459 -4.001 -4.594 1.00 33.03 H new ATOM 0 HB2 LEU A 91 11.515 -3.569 -6.876 1.00 64.34 H new ATOM 0 HB3 LEU A 91 10.104 -4.334 -7.579 1.00 64.34 H new ATOM 0 HG LEU A 91 10.083 -1.829 -7.551 1.00 2.51 H new ATOM 0 HD11 LEU A 91 7.729 -1.620 -6.870 1.00 1.21 H new ATOM 0 HD12 LEU A 91 8.021 -3.085 -7.837 1.00 1.21 H new ATOM 0 HD13 LEU A 91 7.828 -3.208 -6.072 1.00 1.21 H new ATOM 0 HD21 LEU A 91 9.479 -0.699 -5.434 1.00 63.51 H new ATOM 0 HD22 LEU A 91 9.681 -2.240 -4.567 1.00 63.51 H new ATOM 0 HD23 LEU A 91 11.082 -1.467 -5.346 1.00 63.51 H new ATOM 719 N PHE A 92 8.221 -4.912 -4.297 1.00 11.21 N ATOM 720 CA PHE A 92 6.862 -5.375 -4.073 1.00 72.11 C ATOM 721 C PHE A 92 5.894 -4.241 -4.353 1.00 71.13 C ATOM 722 O PHE A 92 6.107 -3.115 -3.910 1.00 44.32 O ATOM 723 CB PHE A 92 6.683 -5.877 -2.634 1.00 62.54 C ATOM 724 CG PHE A 92 7.463 -7.121 -2.324 1.00 52.22 C ATOM 725 CD1 PHE A 92 8.832 -7.070 -2.135 1.00 1.03 C ATOM 726 CD2 PHE A 92 6.822 -8.343 -2.215 1.00 0.23 C ATOM 727 CE1 PHE A 92 9.549 -8.213 -1.841 1.00 45.32 C ATOM 728 CE2 PHE A 92 7.533 -9.492 -1.923 1.00 42.23 C ATOM 729 CZ PHE A 92 8.898 -9.426 -1.737 1.00 54.01 C ATOM 0 H PHE A 92 8.587 -4.318 -3.553 1.00 11.21 H new ATOM 0 HA PHE A 92 6.659 -6.207 -4.747 1.00 72.11 H new ATOM 0 HB2 PHE A 92 6.985 -5.089 -1.944 1.00 62.54 H new ATOM 0 HB3 PHE A 92 5.625 -6.069 -2.455 1.00 62.54 H new ATOM 0 HD1 PHE A 92 9.347 -6.124 -2.218 1.00 1.03 H new ATOM 0 HD2 PHE A 92 5.753 -8.399 -2.360 1.00 0.23 H new ATOM 0 HE1 PHE A 92 10.617 -8.158 -1.693 1.00 45.32 H new ATOM 0 HE2 PHE A 92 7.021 -10.439 -1.841 1.00 42.23 H new ATOM 0 HZ PHE A 92 9.457 -10.322 -1.510 1.00 54.01 H new ATOM 739 N THR A 93 4.847 -4.533 -5.100 1.00 23.41 N ATOM 740 CA THR A 93 3.880 -3.523 -5.472 1.00 31.44 C ATOM 741 C THR A 93 2.498 -3.878 -4.934 1.00 40.13 C ATOM 742 O THR A 93 1.836 -4.789 -5.439 1.00 23.03 O ATOM 743 CB THR A 93 3.820 -3.362 -7.000 1.00 24.21 C ATOM 744 OG1 THR A 93 5.148 -3.224 -7.518 1.00 51.53 O ATOM 745 CG2 THR A 93 2.991 -2.149 -7.387 1.00 53.32 C ATOM 0 H THR A 93 4.645 -5.465 -5.461 1.00 23.41 H new ATOM 0 HA THR A 93 4.197 -2.577 -5.033 1.00 31.44 H new ATOM 0 HB THR A 93 3.348 -4.249 -7.423 1.00 24.21 H new ATOM 0 HG1 THR A 93 5.318 -2.284 -7.737 1.00 51.53 H new ATOM 0 HG21 THR A 93 2.965 -2.058 -8.473 1.00 53.32 H new ATOM 0 HG22 THR A 93 1.976 -2.266 -7.008 1.00 53.32 H new ATOM 0 HG23 THR A 93 3.437 -1.252 -6.958 1.00 53.32 H new ATOM 753 N ILE A 94 2.091 -3.176 -3.892 1.00 54.13 N ATOM 754 CA ILE A 94 0.789 -3.380 -3.279 1.00 5.40 C ATOM 755 C ILE A 94 -0.145 -2.254 -3.682 1.00 23.02 C ATOM 756 O ILE A 94 0.181 -1.080 -3.513 1.00 4.33 O ATOM 757 CB ILE A 94 0.898 -3.413 -1.737 1.00 11.31 C ATOM 758 CG1 ILE A 94 1.731 -4.617 -1.278 1.00 33.41 C ATOM 759 CG2 ILE A 94 -0.485 -3.433 -1.095 1.00 41.25 C ATOM 760 CD1 ILE A 94 0.957 -5.914 -1.180 1.00 30.12 C ATOM 0 H ILE A 94 2.652 -2.450 -3.447 1.00 54.13 H new ATOM 0 HA ILE A 94 0.399 -4.338 -3.624 1.00 5.40 H new ATOM 0 HB ILE A 94 1.406 -2.505 -1.413 1.00 11.31 H new ATOM 0 HG12 ILE A 94 2.560 -4.755 -1.972 1.00 33.41 H new ATOM 0 HG13 ILE A 94 2.165 -4.393 -0.303 1.00 33.41 H new ATOM 0 HG21 ILE A 94 -0.382 -3.456 -0.010 1.00 41.25 H new ATOM 0 HG22 ILE A 94 -1.035 -2.539 -1.388 1.00 41.25 H new ATOM 0 HG23 ILE A 94 -1.027 -4.318 -1.427 1.00 41.25 H new ATOM 0 HD11 ILE A 94 1.623 -6.711 -0.849 1.00 30.12 H new ATOM 0 HD12 ILE A 94 0.144 -5.799 -0.463 1.00 30.12 H new ATOM 0 HD13 ILE A 94 0.546 -6.167 -2.157 1.00 30.12 H new ATOM 772 N SER A 95 -1.284 -2.604 -4.236 1.00 72.30 N ATOM 773 CA SER A 95 -2.296 -1.622 -4.551 1.00 23.21 C ATOM 774 C SER A 95 -3.431 -1.710 -3.551 1.00 3.12 C ATOM 775 O SER A 95 -3.954 -2.792 -3.284 1.00 70.10 O ATOM 776 CB SER A 95 -2.813 -1.818 -5.973 1.00 62.21 C ATOM 777 OG SER A 95 -2.659 -3.157 -6.399 1.00 43.42 O ATOM 0 H SER A 95 -1.533 -3.563 -4.478 1.00 72.30 H new ATOM 0 HA SER A 95 -1.852 -0.629 -4.489 1.00 23.21 H new ATOM 0 HB2 SER A 95 -3.865 -1.538 -6.021 1.00 62.21 H new ATOM 0 HB3 SER A 95 -2.276 -1.155 -6.651 1.00 62.21 H new ATOM 0 HG SER A 95 -2.457 -3.174 -7.358 1.00 43.42 H new ATOM 783 N VAL A 96 -3.789 -0.581 -2.976 1.00 51.22 N ATOM 784 CA VAL A 96 -4.894 -0.541 -2.049 1.00 54.32 C ATOM 785 C VAL A 96 -6.003 0.330 -2.602 1.00 61.53 C ATOM 786 O VAL A 96 -5.777 1.464 -3.029 1.00 63.51 O ATOM 787 CB VAL A 96 -4.478 -0.046 -0.645 1.00 33.05 C ATOM 788 CG1 VAL A 96 -3.942 1.379 -0.685 1.00 33.24 C ATOM 789 CG2 VAL A 96 -5.648 -0.154 0.318 1.00 32.53 C ATOM 0 H VAL A 96 -3.331 0.317 -3.135 1.00 51.22 H new ATOM 0 HA VAL A 96 -5.251 -1.564 -1.932 1.00 54.32 H new ATOM 0 HB VAL A 96 -3.670 -0.686 -0.291 1.00 33.05 H new ATOM 0 HG11 VAL A 96 -3.661 1.690 0.321 1.00 33.24 H new ATOM 0 HG12 VAL A 96 -3.068 1.421 -1.336 1.00 33.24 H new ATOM 0 HG13 VAL A 96 -4.713 2.047 -1.069 1.00 33.24 H new ATOM 0 HG21 VAL A 96 -5.342 0.198 1.303 1.00 32.53 H new ATOM 0 HG22 VAL A 96 -6.475 0.456 -0.044 1.00 32.53 H new ATOM 0 HG23 VAL A 96 -5.968 -1.194 0.387 1.00 32.53 H new ATOM 799 N GLU A 97 -7.196 -0.217 -2.627 1.00 33.35 N ATOM 800 CA GLU A 97 -8.337 0.510 -3.119 1.00 63.43 C ATOM 801 C GLU A 97 -9.134 1.045 -1.945 1.00 22.00 C ATOM 802 O GLU A 97 -9.714 0.283 -1.172 1.00 55.34 O ATOM 803 CB GLU A 97 -9.187 -0.395 -3.995 1.00 23.01 C ATOM 804 CG GLU A 97 -10.053 0.354 -4.986 1.00 32.13 C ATOM 805 CD GLU A 97 -10.607 -0.565 -6.050 1.00 11.03 C ATOM 806 OE1 GLU A 97 -11.608 -1.257 -5.780 1.00 34.24 O ATOM 807 OE2 GLU A 97 -10.031 -0.615 -7.156 1.00 31.50 O ATOM 0 H GLU A 97 -7.399 -1.165 -2.311 1.00 33.35 H new ATOM 0 HA GLU A 97 -8.008 1.353 -3.727 1.00 63.43 H new ATOM 0 HB2 GLU A 97 -8.534 -1.076 -4.540 1.00 23.01 H new ATOM 0 HB3 GLU A 97 -9.826 -1.007 -3.358 1.00 23.01 H new ATOM 0 HG2 GLU A 97 -10.875 0.837 -4.458 1.00 32.13 H new ATOM 0 HG3 GLU A 97 -9.468 1.144 -5.456 1.00 32.13 H new ATOM 814 N VAL A 98 -9.132 2.356 -1.807 1.00 53.24 N ATOM 815 CA VAL A 98 -9.745 3.008 -0.663 1.00 41.21 C ATOM 816 C VAL A 98 -10.774 4.024 -1.132 1.00 41.44 C ATOM 817 O VAL A 98 -10.453 4.914 -1.916 1.00 12.11 O ATOM 818 CB VAL A 98 -8.695 3.728 0.211 1.00 4.30 C ATOM 819 CG1 VAL A 98 -9.310 4.179 1.522 1.00 21.34 C ATOM 820 CG2 VAL A 98 -7.491 2.838 0.466 1.00 4.33 C ATOM 0 H VAL A 98 -8.709 2.997 -2.478 1.00 53.24 H new ATOM 0 HA VAL A 98 -10.225 2.234 -0.064 1.00 41.21 H new ATOM 0 HB VAL A 98 -8.354 4.609 -0.333 1.00 4.30 H new ATOM 0 HG11 VAL A 98 -8.554 4.684 2.124 1.00 21.34 H new ATOM 0 HG12 VAL A 98 -10.132 4.866 1.321 1.00 21.34 H new ATOM 0 HG13 VAL A 98 -9.686 3.312 2.065 1.00 21.34 H new ATOM 0 HG21 VAL A 98 -6.769 3.371 1.084 1.00 4.33 H new ATOM 0 HG22 VAL A 98 -7.811 1.932 0.981 1.00 4.33 H new ATOM 0 HG23 VAL A 98 -7.028 2.571 -0.484 1.00 4.33 H new ATOM 830 N ASP A 99 -12.014 3.865 -0.662 1.00 21.05 N ATOM 831 CA ASP A 99 -13.139 4.739 -1.042 1.00 74.42 C ATOM 832 C ASP A 99 -13.511 4.583 -2.524 1.00 54.13 C ATOM 833 O ASP A 99 -14.552 5.053 -2.974 1.00 51.13 O ATOM 834 CB ASP A 99 -12.810 6.207 -0.724 1.00 20.41 C ATOM 835 CG ASP A 99 -14.006 7.132 -0.851 1.00 72.13 C ATOM 836 OD1 ASP A 99 -14.773 7.241 0.127 1.00 34.03 O ATOM 837 OD2 ASP A 99 -14.180 7.759 -1.920 1.00 15.34 O ATOM 0 H ASP A 99 -12.272 3.127 -0.006 1.00 21.05 H new ATOM 0 HA ASP A 99 -14.004 4.433 -0.453 1.00 74.42 H new ATOM 0 HB2 ASP A 99 -12.415 6.272 0.290 1.00 20.41 H new ATOM 0 HB3 ASP A 99 -12.022 6.549 -1.395 1.00 20.41 H new ATOM 842 N GLY A 100 -12.677 3.878 -3.260 1.00 0.21 N ATOM 843 CA GLY A 100 -12.849 3.774 -4.695 1.00 42.45 C ATOM 844 C GLY A 100 -11.664 4.352 -5.437 1.00 4.22 C ATOM 845 O GLY A 100 -11.614 4.342 -6.669 1.00 52.35 O ATOM 0 H GLY A 100 -11.874 3.369 -2.890 1.00 0.21 H new ATOM 0 HA2 GLY A 100 -12.979 2.728 -4.972 1.00 42.45 H new ATOM 0 HA3 GLY A 100 -13.757 4.298 -4.993 1.00 42.45 H new ATOM 849 N GLN A 101 -10.721 4.883 -4.676 1.00 45.03 N ATOM 850 CA GLN A 101 -9.478 5.387 -5.228 1.00 64.11 C ATOM 851 C GLN A 101 -8.395 4.338 -5.036 1.00 64.53 C ATOM 852 O GLN A 101 -8.288 3.744 -3.965 1.00 23.54 O ATOM 853 CB GLN A 101 -9.076 6.685 -4.527 1.00 53.52 C ATOM 854 CG GLN A 101 -8.377 7.688 -5.432 1.00 24.32 C ATOM 855 CD GLN A 101 -9.282 8.195 -6.537 1.00 52.11 C ATOM 856 OE1 GLN A 101 -10.015 9.168 -6.355 1.00 12.40 O ATOM 857 NE2 GLN A 101 -9.224 7.559 -7.694 1.00 22.24 N ATOM 0 H GLN A 101 -10.796 4.976 -3.663 1.00 45.03 H new ATOM 0 HA GLN A 101 -9.608 5.595 -6.290 1.00 64.11 H new ATOM 0 HB2 GLN A 101 -9.968 7.150 -4.107 1.00 53.52 H new ATOM 0 HB3 GLN A 101 -8.418 6.446 -3.691 1.00 53.52 H new ATOM 0 HG2 GLN A 101 -8.029 8.531 -4.835 1.00 24.32 H new ATOM 0 HG3 GLN A 101 -7.495 7.223 -5.873 1.00 24.32 H new ATOM 0 HE21 GLN A 101 -8.604 6.757 -7.805 1.00 22.24 H new ATOM 0 HE22 GLN A 101 -9.800 7.870 -8.476 1.00 22.24 H new ATOM 866 N LYS A 102 -7.603 4.100 -6.059 1.00 12.42 N ATOM 867 CA LYS A 102 -6.579 3.077 -5.984 1.00 4.12 C ATOM 868 C LYS A 102 -5.214 3.712 -5.767 1.00 50.21 C ATOM 869 O LYS A 102 -4.706 4.441 -6.621 1.00 41.44 O ATOM 870 CB LYS A 102 -6.597 2.223 -7.255 1.00 54.41 C ATOM 871 CG LYS A 102 -5.904 0.874 -7.108 1.00 62.24 C ATOM 872 CD LYS A 102 -4.391 0.969 -7.282 1.00 52.21 C ATOM 873 CE LYS A 102 -3.976 0.876 -8.747 1.00 75.43 C ATOM 874 NZ LYS A 102 -4.346 2.088 -9.528 1.00 13.03 N ATOM 0 H LYS A 102 -7.647 4.597 -6.949 1.00 12.42 H new ATOM 0 HA LYS A 102 -6.785 2.426 -5.134 1.00 4.12 H new ATOM 0 HB2 LYS A 102 -7.632 2.057 -7.554 1.00 54.41 H new ATOM 0 HB3 LYS A 102 -6.118 2.780 -8.061 1.00 54.41 H new ATOM 0 HG2 LYS A 102 -6.128 0.460 -6.125 1.00 62.24 H new ATOM 0 HG3 LYS A 102 -6.308 0.180 -7.845 1.00 62.24 H new ATOM 0 HD2 LYS A 102 -4.037 1.911 -6.864 1.00 52.21 H new ATOM 0 HD3 LYS A 102 -3.911 0.170 -6.718 1.00 52.21 H new ATOM 0 HE2 LYS A 102 -2.898 0.726 -8.806 1.00 75.43 H new ATOM 0 HE3 LYS A 102 -4.445 0.001 -9.198 1.00 75.43 H new ATOM 0 HZ1 LYS A 102 -3.712 2.180 -10.347 1.00 13.03 H new ATOM 0 HZ2 LYS A 102 -5.328 2.002 -9.858 1.00 13.03 H new ATOM 0 HZ3 LYS A 102 -4.257 2.930 -8.925 1.00 13.03 H new ATOM 888 N TYR A 103 -4.641 3.449 -4.607 1.00 0.02 N ATOM 889 CA TYR A 103 -3.325 3.962 -4.263 1.00 73.14 C ATOM 890 C TYR A 103 -2.292 2.848 -4.356 1.00 73.31 C ATOM 891 O TYR A 103 -2.557 1.714 -3.954 1.00 21.53 O ATOM 892 CB TYR A 103 -3.350 4.548 -2.853 1.00 14.01 C ATOM 893 CG TYR A 103 -4.428 5.588 -2.666 1.00 72.04 C ATOM 894 CD1 TYR A 103 -4.189 6.922 -2.967 1.00 33.10 C ATOM 895 CD2 TYR A 103 -5.689 5.237 -2.196 1.00 74.22 C ATOM 896 CE1 TYR A 103 -5.175 7.873 -2.804 1.00 61.40 C ATOM 897 CE2 TYR A 103 -6.678 6.185 -2.031 1.00 71.11 C ATOM 898 CZ TYR A 103 -6.415 7.501 -2.336 1.00 14.02 C ATOM 899 OH TYR A 103 -7.393 8.451 -2.169 1.00 4.45 O ATOM 0 H TYR A 103 -5.071 2.877 -3.880 1.00 0.02 H new ATOM 0 HA TYR A 103 -3.052 4.749 -4.966 1.00 73.14 H new ATOM 0 HB2 TYR A 103 -3.501 3.743 -2.134 1.00 14.01 H new ATOM 0 HB3 TYR A 103 -2.380 4.994 -2.634 1.00 14.01 H new ATOM 0 HD1 TYR A 103 -3.218 7.219 -3.334 1.00 33.10 H new ATOM 0 HD2 TYR A 103 -5.898 4.205 -1.956 1.00 74.22 H new ATOM 0 HE1 TYR A 103 -4.975 8.907 -3.043 1.00 61.40 H new ATOM 0 HE2 TYR A 103 -7.652 5.896 -1.665 1.00 71.11 H new ATOM 0 HH TYR A 103 -8.209 8.025 -1.833 1.00 4.45 H new ATOM 909 N LEU A 104 -1.120 3.165 -4.887 1.00 50.25 N ATOM 910 CA LEU A 104 -0.095 2.158 -5.094 1.00 2.12 C ATOM 911 C LEU A 104 1.048 2.337 -4.106 1.00 62.22 C ATOM 912 O LEU A 104 1.411 3.461 -3.758 1.00 52.10 O ATOM 913 CB LEU A 104 0.446 2.230 -6.522 1.00 23.24 C ATOM 914 CG LEU A 104 1.109 0.949 -7.013 1.00 54.14 C ATOM 915 CD1 LEU A 104 0.078 -0.156 -7.132 1.00 5.01 C ATOM 916 CD2 LEU A 104 1.806 1.179 -8.344 1.00 71.32 C ATOM 0 H LEU A 104 -0.858 4.106 -5.180 1.00 50.25 H new ATOM 0 HA LEU A 104 -0.549 1.181 -4.932 1.00 2.12 H new ATOM 0 HB2 LEU A 104 -0.374 2.481 -7.195 1.00 23.24 H new ATOM 0 HB3 LEU A 104 1.168 3.044 -6.583 1.00 23.24 H new ATOM 0 HG LEU A 104 1.864 0.647 -6.287 1.00 54.14 H new ATOM 0 HD11 LEU A 104 0.561 -1.068 -7.484 1.00 5.01 H new ATOM 0 HD12 LEU A 104 -0.375 -0.338 -6.157 1.00 5.01 H new ATOM 0 HD13 LEU A 104 -0.695 0.142 -7.841 1.00 5.01 H new ATOM 0 HD21 LEU A 104 2.272 0.251 -8.676 1.00 71.32 H new ATOM 0 HD22 LEU A 104 1.076 1.504 -9.086 1.00 71.32 H new ATOM 0 HD23 LEU A 104 2.570 1.947 -8.227 1.00 71.32 H new ATOM 928 N GLY A 105 1.599 1.227 -3.646 1.00 10.51 N ATOM 929 CA GLY A 105 2.738 1.271 -2.755 1.00 20.02 C ATOM 930 C GLY A 105 3.819 0.319 -3.198 1.00 4.10 C ATOM 931 O GLY A 105 3.555 -0.858 -3.438 1.00 2.04 O ATOM 0 H GLY A 105 1.275 0.288 -3.876 1.00 10.51 H new ATOM 0 HA2 GLY A 105 3.136 2.285 -2.720 1.00 20.02 H new ATOM 0 HA3 GLY A 105 2.421 1.018 -1.743 1.00 20.02 H new ATOM 935 N GLN A 106 5.035 0.821 -3.319 1.00 54.02 N ATOM 936 CA GLN A 106 6.132 0.011 -3.820 1.00 13.02 C ATOM 937 C GLN A 106 7.285 -0.008 -2.824 1.00 25.40 C ATOM 938 O GLN A 106 7.928 1.015 -2.573 1.00 12.23 O ATOM 939 CB GLN A 106 6.600 0.524 -5.184 1.00 34.35 C ATOM 940 CG GLN A 106 5.471 0.633 -6.199 1.00 45.40 C ATOM 941 CD GLN A 106 5.961 0.649 -7.631 1.00 14.05 C ATOM 942 OE1 GLN A 106 6.028 -0.525 -8.238 1.00 54.35 O flip ATOM 943 NE2 GLN A 106 6.255 1.703 -8.194 1.00 65.10 N flip ATOM 0 H GLN A 106 5.287 1.780 -3.079 1.00 54.02 H new ATOM 0 HA GLN A 106 5.775 -1.011 -3.945 1.00 13.02 H new ATOM 0 HB2 GLN A 106 7.064 1.502 -5.058 1.00 34.35 H new ATOM 0 HB3 GLN A 106 7.368 -0.145 -5.573 1.00 34.35 H new ATOM 0 HG2 GLN A 106 4.787 -0.205 -6.064 1.00 45.40 H new ATOM 0 HG3 GLN A 106 4.903 1.543 -6.005 1.00 45.40 H new ATOM 0 HE21 GLN A 106 6.189 2.587 -7.689 1.00 65.10 H new ATOM 0 HE22 GLN A 106 6.565 1.693 -9.166 1.00 65.10 H new ATOM 952 N GLY A 107 7.536 -1.177 -2.256 1.00 55.01 N ATOM 953 CA GLY A 107 8.567 -1.313 -1.246 1.00 34.22 C ATOM 954 C GLY A 107 9.422 -2.538 -1.471 1.00 52.02 C ATOM 955 O GLY A 107 9.228 -3.261 -2.444 1.00 4.21 O ATOM 0 H GLY A 107 7.041 -2.041 -2.478 1.00 55.01 H new ATOM 0 HA2 GLY A 107 9.198 -0.424 -1.251 1.00 34.22 H new ATOM 0 HA3 GLY A 107 8.104 -1.370 -0.261 1.00 34.22 H new ATOM 959 N ARG A 108 10.360 -2.780 -0.566 1.00 20.02 N ATOM 960 CA ARG A 108 11.294 -3.893 -0.708 1.00 71.14 C ATOM 961 C ARG A 108 10.765 -5.134 -0.003 1.00 54.01 C ATOM 962 O ARG A 108 11.451 -6.150 0.111 1.00 71.53 O ATOM 963 CB ARG A 108 12.656 -3.499 -0.142 1.00 75.50 C ATOM 964 CG ARG A 108 13.163 -2.187 -0.707 1.00 75.12 C ATOM 965 CD ARG A 108 13.321 -2.264 -2.219 1.00 71.14 C ATOM 966 NE ARG A 108 13.420 -0.944 -2.840 1.00 71.54 N ATOM 967 CZ ARG A 108 14.531 -0.458 -3.382 1.00 41.02 C ATOM 968 NH1 ARG A 108 15.670 -1.135 -3.293 1.00 54.20 N ATOM 969 NH2 ARG A 108 14.502 0.715 -4.002 1.00 72.43 N ATOM 0 H ARG A 108 10.496 -2.221 0.276 1.00 20.02 H new ATOM 0 HA ARG A 108 11.402 -4.126 -1.767 1.00 71.14 H new ATOM 0 HB2 ARG A 108 12.586 -3.421 0.943 1.00 75.50 H new ATOM 0 HB3 ARG A 108 13.377 -4.287 -0.359 1.00 75.50 H new ATOM 0 HG2 ARG A 108 12.470 -1.386 -0.451 1.00 75.12 H new ATOM 0 HG3 ARG A 108 14.121 -1.937 -0.251 1.00 75.12 H new ATOM 0 HD2 ARG A 108 14.213 -2.842 -2.459 1.00 71.14 H new ATOM 0 HD3 ARG A 108 12.471 -2.799 -2.643 1.00 71.14 H new ATOM 0 HE ARG A 108 12.584 -0.360 -2.858 1.00 71.54 H new ATOM 0 HH11 ARG A 108 15.694 -2.032 -2.807 1.00 54.20 H new ATOM 0 HH12 ARG A 108 16.521 -0.758 -3.711 1.00 54.20 H new ATOM 0 HH21 ARG A 108 13.629 1.239 -4.061 1.00 72.43 H new ATOM 0 HH22 ARG A 108 15.353 1.092 -4.420 1.00 72.43 H new ATOM 983 N SER A 109 9.536 -5.036 0.474 1.00 5.14 N ATOM 984 CA SER A 109 8.869 -6.133 1.152 1.00 21.03 C ATOM 985 C SER A 109 7.361 -5.928 1.046 1.00 64.14 C ATOM 986 O SER A 109 6.913 -4.816 0.749 1.00 11.33 O ATOM 987 CB SER A 109 9.297 -6.191 2.623 1.00 21.15 C ATOM 988 OG SER A 109 10.712 -6.201 2.750 1.00 33.20 O ATOM 0 H SER A 109 8.971 -4.190 0.401 1.00 5.14 H new ATOM 0 HA SER A 109 9.146 -7.077 0.683 1.00 21.03 H new ATOM 0 HB2 SER A 109 8.888 -5.333 3.157 1.00 21.15 H new ATOM 0 HB3 SER A 109 8.882 -7.084 3.090 1.00 21.15 H new ATOM 0 HG SER A 109 10.955 -6.237 3.699 1.00 33.20 H new ATOM 994 N LYS A 110 6.584 -6.982 1.278 1.00 70.30 N ATOM 995 CA LYS A 110 5.127 -6.896 1.190 1.00 24.24 C ATOM 996 C LYS A 110 4.590 -5.908 2.214 1.00 0.00 C ATOM 997 O LYS A 110 3.646 -5.165 1.947 1.00 15.24 O ATOM 998 CB LYS A 110 4.490 -8.264 1.426 1.00 35.14 C ATOM 999 CG LYS A 110 4.858 -9.291 0.378 1.00 11.30 C ATOM 1000 CD LYS A 110 4.208 -10.630 0.659 1.00 62.14 C ATOM 1001 CE LYS A 110 4.544 -11.636 -0.426 1.00 41.31 C ATOM 1002 NZ LYS A 110 3.898 -12.951 -0.181 1.00 14.53 N ATOM 0 H LYS A 110 6.937 -7.906 1.528 1.00 70.30 H new ATOM 0 HA LYS A 110 4.872 -6.552 0.188 1.00 24.24 H new ATOM 0 HB2 LYS A 110 4.793 -8.632 2.406 1.00 35.14 H new ATOM 0 HB3 LYS A 110 3.406 -8.152 1.448 1.00 35.14 H new ATOM 0 HG2 LYS A 110 4.550 -8.935 -0.605 1.00 11.30 H new ATOM 0 HG3 LYS A 110 5.941 -9.410 0.349 1.00 11.30 H new ATOM 0 HD2 LYS A 110 4.544 -11.006 1.625 1.00 62.14 H new ATOM 0 HD3 LYS A 110 3.127 -10.507 0.724 1.00 62.14 H new ATOM 0 HE2 LYS A 110 4.223 -11.248 -1.393 1.00 41.31 H new ATOM 0 HE3 LYS A 110 5.625 -11.767 -0.478 1.00 41.31 H new ATOM 0 HZ1 LYS A 110 4.152 -13.610 -0.944 1.00 14.53 H new ATOM 0 HZ2 LYS A 110 4.224 -13.333 0.730 1.00 14.53 H new ATOM 0 HZ3 LYS A 110 2.865 -12.831 -0.157 1.00 14.53 H new ATOM 1016 N LYS A 111 5.209 -5.904 3.386 1.00 50.34 N ATOM 1017 CA LYS A 111 4.814 -5.009 4.457 1.00 41.02 C ATOM 1018 C LYS A 111 5.101 -3.563 4.075 1.00 32.02 C ATOM 1019 O LYS A 111 4.235 -2.698 4.197 1.00 1.33 O ATOM 1020 CB LYS A 111 5.549 -5.368 5.749 1.00 5.04 C ATOM 1021 CG LYS A 111 5.330 -4.358 6.858 1.00 25.04 C ATOM 1022 CD LYS A 111 6.123 -4.697 8.107 1.00 22.03 C ATOM 1023 CE LYS A 111 6.098 -3.530 9.070 1.00 74.41 C ATOM 1024 NZ LYS A 111 6.756 -3.838 10.368 1.00 24.15 N ATOM 0 H LYS A 111 5.992 -6.516 3.617 1.00 50.34 H new ATOM 0 HA LYS A 111 3.742 -5.120 4.621 1.00 41.02 H new ATOM 0 HB2 LYS A 111 5.217 -6.349 6.088 1.00 5.04 H new ATOM 0 HB3 LYS A 111 6.616 -5.447 5.543 1.00 5.04 H new ATOM 0 HG2 LYS A 111 5.616 -3.367 6.506 1.00 25.04 H new ATOM 0 HG3 LYS A 111 4.269 -4.315 7.104 1.00 25.04 H new ATOM 0 HD2 LYS A 111 5.703 -5.582 8.585 1.00 22.03 H new ATOM 0 HD3 LYS A 111 7.152 -4.937 7.840 1.00 22.03 H new ATOM 0 HE2 LYS A 111 6.594 -2.675 8.610 1.00 74.41 H new ATOM 0 HE3 LYS A 111 5.064 -3.238 9.253 1.00 74.41 H new ATOM 0 HZ1 LYS A 111 6.709 -3.004 10.987 1.00 24.15 H new ATOM 0 HZ2 LYS A 111 6.268 -4.636 10.824 1.00 24.15 H new ATOM 0 HZ3 LYS A 111 7.751 -4.090 10.202 1.00 24.15 H new ATOM 1038 N VAL A 112 6.325 -3.317 3.617 1.00 13.12 N ATOM 1039 CA VAL A 112 6.731 -1.991 3.161 1.00 71.21 C ATOM 1040 C VAL A 112 5.781 -1.479 2.086 1.00 22.45 C ATOM 1041 O VAL A 112 5.252 -0.375 2.189 1.00 51.40 O ATOM 1042 CB VAL A 112 8.164 -2.000 2.590 1.00 1.31 C ATOM 1043 CG1 VAL A 112 8.596 -0.595 2.196 1.00 12.24 C ATOM 1044 CG2 VAL A 112 9.145 -2.601 3.582 1.00 54.41 C ATOM 0 H VAL A 112 7.058 -4.024 3.552 1.00 13.12 H new ATOM 0 HA VAL A 112 6.700 -1.333 4.030 1.00 71.21 H new ATOM 0 HB VAL A 112 8.163 -2.624 1.696 1.00 1.31 H new ATOM 0 HG11 VAL A 112 9.609 -0.625 1.796 1.00 12.24 H new ATOM 0 HG12 VAL A 112 7.918 -0.205 1.437 1.00 12.24 H new ATOM 0 HG13 VAL A 112 8.571 0.053 3.072 1.00 12.24 H new ATOM 0 HG21 VAL A 112 10.147 -2.594 3.153 1.00 54.41 H new ATOM 0 HG22 VAL A 112 9.140 -2.014 4.500 1.00 54.41 H new ATOM 0 HG23 VAL A 112 8.853 -3.627 3.806 1.00 54.41 H new ATOM 1054 N ALA A 113 5.557 -2.304 1.070 1.00 12.33 N ATOM 1055 CA ALA A 113 4.702 -1.937 -0.051 1.00 71.43 C ATOM 1056 C ALA A 113 3.287 -1.611 0.414 1.00 54.12 C ATOM 1057 O ALA A 113 2.677 -0.650 -0.055 1.00 34.10 O ATOM 1058 CB ALA A 113 4.685 -3.056 -1.074 1.00 12.21 C ATOM 0 H ALA A 113 5.959 -3.239 1.000 1.00 12.33 H new ATOM 0 HA ALA A 113 5.110 -1.038 -0.514 1.00 71.43 H new ATOM 0 HB1 ALA A 113 4.044 -2.775 -1.910 1.00 12.21 H new ATOM 0 HB2 ALA A 113 5.698 -3.233 -1.437 1.00 12.21 H new ATOM 0 HB3 ALA A 113 4.301 -3.966 -0.612 1.00 12.21 H new ATOM 1064 N ARG A 114 2.778 -2.410 1.345 1.00 0.32 N ATOM 1065 CA ARG A 114 1.452 -2.189 1.905 1.00 22.14 C ATOM 1066 C ARG A 114 1.388 -0.833 2.609 1.00 23.35 C ATOM 1067 O ARG A 114 0.417 -0.089 2.468 1.00 13.31 O ATOM 1068 CB ARG A 114 1.106 -3.306 2.894 1.00 1.32 C ATOM 1069 CG ARG A 114 -0.322 -3.243 3.395 1.00 72.33 C ATOM 1070 CD ARG A 114 -0.490 -3.931 4.737 1.00 64.44 C ATOM 1071 NE ARG A 114 -0.385 -5.383 4.645 1.00 11.42 N ATOM 1072 CZ ARG A 114 -0.983 -6.210 5.502 1.00 10.53 C ATOM 1073 NH1 ARG A 114 -1.738 -5.721 6.471 1.00 23.14 N ATOM 1074 NH2 ARG A 114 -0.852 -7.525 5.384 1.00 1.01 N ATOM 0 H ARG A 114 3.266 -3.219 1.728 1.00 0.32 H new ATOM 0 HA ARG A 114 0.727 -2.195 1.091 1.00 22.14 H new ATOM 0 HB2 ARG A 114 1.273 -4.271 2.415 1.00 1.32 H new ATOM 0 HB3 ARG A 114 1.785 -3.251 3.745 1.00 1.32 H new ATOM 0 HG2 ARG A 114 -0.629 -2.201 3.482 1.00 72.33 H new ATOM 0 HG3 ARG A 114 -0.982 -3.710 2.664 1.00 72.33 H new ATOM 0 HD2 ARG A 114 0.267 -3.560 5.428 1.00 64.44 H new ATOM 0 HD3 ARG A 114 -1.461 -3.667 5.156 1.00 64.44 H new ATOM 0 HE ARG A 114 0.172 -5.784 3.890 1.00 11.42 H new ATOM 0 HH11 ARG A 114 -1.862 -4.713 6.561 1.00 23.14 H new ATOM 0 HH12 ARG A 114 -2.197 -6.352 7.128 1.00 23.14 H new ATOM 0 HH21 ARG A 114 -0.287 -7.916 4.630 1.00 1.01 H new ATOM 0 HH22 ARG A 114 -1.316 -8.145 6.048 1.00 1.01 H new ATOM 1088 N ILE A 115 2.434 -0.523 3.360 1.00 74.14 N ATOM 1089 CA ILE A 115 2.519 0.733 4.090 1.00 64.02 C ATOM 1090 C ILE A 115 2.627 1.929 3.141 1.00 25.02 C ATOM 1091 O ILE A 115 1.947 2.939 3.329 1.00 12.30 O ATOM 1092 CB ILE A 115 3.710 0.700 5.069 1.00 32.43 C ATOM 1093 CG1 ILE A 115 3.371 -0.241 6.228 1.00 35.41 C ATOM 1094 CG2 ILE A 115 4.056 2.097 5.574 1.00 1.22 C ATOM 1095 CD1 ILE A 115 4.514 -0.478 7.184 1.00 42.01 C ATOM 0 H ILE A 115 3.244 -1.131 3.480 1.00 74.14 H new ATOM 0 HA ILE A 115 1.599 0.854 4.661 1.00 64.02 H new ATOM 0 HB ILE A 115 4.592 0.329 4.548 1.00 32.43 H new ATOM 0 HG12 ILE A 115 2.528 0.172 6.782 1.00 35.41 H new ATOM 0 HG13 ILE A 115 3.047 -1.199 5.821 1.00 35.41 H new ATOM 0 HG21 ILE A 115 4.900 2.037 6.262 1.00 1.22 H new ATOM 0 HG22 ILE A 115 4.321 2.734 4.730 1.00 1.22 H new ATOM 0 HG23 ILE A 115 3.195 2.520 6.092 1.00 1.22 H new ATOM 0 HD11 ILE A 115 4.192 -1.155 7.975 1.00 42.01 H new ATOM 0 HD12 ILE A 115 5.352 -0.921 6.646 1.00 42.01 H new ATOM 0 HD13 ILE A 115 4.825 0.471 7.622 1.00 42.01 H new ATOM 1107 N GLU A 116 3.463 1.812 2.119 1.00 75.02 N ATOM 1108 CA GLU A 116 3.615 2.873 1.131 1.00 14.24 C ATOM 1109 C GLU A 116 2.292 3.161 0.423 1.00 35.03 C ATOM 1110 O GLU A 116 1.966 4.317 0.139 1.00 24.11 O ATOM 1111 CB GLU A 116 4.690 2.478 0.131 1.00 54.32 C ATOM 1112 CG GLU A 116 6.037 2.250 0.792 1.00 75.03 C ATOM 1113 CD GLU A 116 6.700 3.540 1.230 1.00 52.13 C ATOM 1114 OE1 GLU A 116 6.304 4.097 2.275 1.00 53.24 O ATOM 1115 OE2 GLU A 116 7.619 4.011 0.528 1.00 20.13 O ATOM 0 H GLU A 116 4.047 0.993 1.951 1.00 75.02 H new ATOM 0 HA GLU A 116 3.917 3.789 1.639 1.00 14.24 H new ATOM 0 HB2 GLU A 116 4.384 1.569 -0.388 1.00 54.32 H new ATOM 0 HB3 GLU A 116 4.786 3.259 -0.623 1.00 54.32 H new ATOM 0 HG2 GLU A 116 5.907 1.601 1.658 1.00 75.03 H new ATOM 0 HG3 GLU A 116 6.694 1.726 0.097 1.00 75.03 H new ATOM 1122 N ALA A 117 1.524 2.112 0.166 1.00 30.23 N ATOM 1123 CA ALA A 117 0.215 2.258 -0.454 1.00 41.32 C ATOM 1124 C ALA A 117 -0.724 3.030 0.465 1.00 24.43 C ATOM 1125 O ALA A 117 -1.450 3.925 0.029 1.00 65.31 O ATOM 1126 CB ALA A 117 -0.366 0.891 -0.784 1.00 31.23 C ATOM 0 H ALA A 117 1.785 1.149 0.378 1.00 30.23 H new ATOM 0 HA ALA A 117 0.328 2.820 -1.381 1.00 41.32 H new ATOM 0 HB1 ALA A 117 -1.345 1.014 -1.247 1.00 31.23 H new ATOM 0 HB2 ALA A 117 0.299 0.370 -1.473 1.00 31.23 H new ATOM 0 HB3 ALA A 117 -0.468 0.308 0.132 1.00 31.23 H new ATOM 1132 N ALA A 118 -0.684 2.691 1.746 1.00 31.22 N ATOM 1133 CA ALA A 118 -1.530 3.339 2.737 1.00 42.41 C ATOM 1134 C ALA A 118 -1.101 4.783 2.974 1.00 73.52 C ATOM 1135 O ALA A 118 -1.938 5.656 3.197 1.00 5.12 O ATOM 1136 CB ALA A 118 -1.508 2.559 4.039 1.00 45.11 C ATOM 0 H ALA A 118 -0.072 1.968 2.124 1.00 31.22 H new ATOM 0 HA ALA A 118 -2.549 3.353 2.351 1.00 42.41 H new ATOM 0 HB1 ALA A 118 -2.145 3.055 4.771 1.00 45.11 H new ATOM 0 HB2 ALA A 118 -1.876 1.548 3.864 1.00 45.11 H new ATOM 0 HB3 ALA A 118 -0.487 2.513 4.418 1.00 45.11 H new ATOM 1142 N ALA A 119 0.203 5.030 2.919 1.00 53.01 N ATOM 1143 CA ALA A 119 0.738 6.372 3.119 1.00 25.02 C ATOM 1144 C ALA A 119 0.211 7.320 2.051 1.00 32.31 C ATOM 1145 O ALA A 119 -0.142 8.467 2.335 1.00 74.12 O ATOM 1146 CB ALA A 119 2.258 6.344 3.098 1.00 14.44 C ATOM 0 H ALA A 119 0.910 4.318 2.737 1.00 53.01 H new ATOM 0 HA ALA A 119 0.410 6.733 4.094 1.00 25.02 H new ATOM 0 HB1 ALA A 119 2.643 7.353 3.248 1.00 14.44 H new ATOM 0 HB2 ALA A 119 2.621 5.695 3.895 1.00 14.44 H new ATOM 0 HB3 ALA A 119 2.602 5.965 2.136 1.00 14.44 H new ATOM 1152 N THR A 120 0.152 6.823 0.825 1.00 10.02 N ATOM 1153 CA THR A 120 -0.379 7.585 -0.292 1.00 70.24 C ATOM 1154 C THR A 120 -1.862 7.894 -0.079 1.00 3.15 C ATOM 1155 O THR A 120 -2.333 8.994 -0.381 1.00 73.41 O ATOM 1156 CB THR A 120 -0.182 6.814 -1.612 1.00 61.34 C ATOM 1157 OG1 THR A 120 1.197 6.445 -1.749 1.00 73.54 O ATOM 1158 CG2 THR A 120 -0.603 7.655 -2.810 1.00 31.11 C ATOM 0 H THR A 120 0.469 5.885 0.578 1.00 10.02 H new ATOM 0 HA THR A 120 0.166 8.527 -0.351 1.00 70.24 H new ATOM 0 HB THR A 120 -0.807 5.922 -1.583 1.00 61.34 H new ATOM 0 HG1 THR A 120 1.392 5.685 -1.162 1.00 73.54 H new ATOM 0 HG21 THR A 120 -0.452 7.084 -3.726 1.00 31.11 H new ATOM 0 HG22 THR A 120 -1.656 7.920 -2.717 1.00 31.11 H new ATOM 0 HG23 THR A 120 -0.002 8.564 -2.846 1.00 31.11 H new ATOM 1166 N ALA A 121 -2.589 6.930 0.470 1.00 33.03 N ATOM 1167 CA ALA A 121 -4.001 7.118 0.763 1.00 51.25 C ATOM 1168 C ALA A 121 -4.197 8.177 1.841 1.00 22.53 C ATOM 1169 O ALA A 121 -5.002 9.090 1.678 1.00 54.12 O ATOM 1170 CB ALA A 121 -4.638 5.806 1.188 1.00 3.02 C ATOM 0 H ALA A 121 -2.224 6.011 0.721 1.00 33.03 H new ATOM 0 HA ALA A 121 -4.491 7.463 -0.147 1.00 51.25 H new ATOM 0 HB1 ALA A 121 -5.694 5.967 1.403 1.00 3.02 H new ATOM 0 HB2 ALA A 121 -4.538 5.076 0.385 1.00 3.02 H new ATOM 0 HB3 ALA A 121 -4.139 5.432 2.082 1.00 3.02 H new ATOM 1176 N LEU A 122 -3.435 8.062 2.926 1.00 71.24 N ATOM 1177 CA LEU A 122 -3.532 9.000 4.044 1.00 73.01 C ATOM 1178 C LEU A 122 -3.340 10.436 3.576 1.00 52.32 C ATOM 1179 O LEU A 122 -4.152 11.309 3.878 1.00 65.44 O ATOM 1180 CB LEU A 122 -2.490 8.683 5.119 1.00 41.33 C ATOM 1181 CG LEU A 122 -2.603 7.310 5.774 1.00 34.14 C ATOM 1182 CD1 LEU A 122 -1.597 7.188 6.901 1.00 42.25 C ATOM 1183 CD2 LEU A 122 -4.012 7.064 6.283 1.00 73.33 C ATOM 0 H LEU A 122 -2.741 7.326 3.056 1.00 71.24 H new ATOM 0 HA LEU A 122 -4.531 8.892 4.466 1.00 73.01 H new ATOM 0 HB2 LEU A 122 -1.499 8.771 4.674 1.00 41.33 H new ATOM 0 HB3 LEU A 122 -2.558 9.442 5.898 1.00 41.33 H new ATOM 0 HG LEU A 122 -2.383 6.550 5.024 1.00 34.14 H new ATOM 0 HD11 LEU A 122 -1.685 6.205 7.363 1.00 42.25 H new ATOM 0 HD12 LEU A 122 -0.589 7.314 6.505 1.00 42.25 H new ATOM 0 HD13 LEU A 122 -1.792 7.958 7.648 1.00 42.25 H new ATOM 0 HD21 LEU A 122 -4.065 6.078 6.745 1.00 73.33 H new ATOM 0 HD22 LEU A 122 -4.271 7.825 7.020 1.00 73.33 H new ATOM 0 HD23 LEU A 122 -4.713 7.112 5.450 1.00 73.33 H new ATOM 1195 N ARG A 123 -2.276 10.666 2.815 1.00 11.12 N ATOM 1196 CA ARG A 123 -1.926 12.012 2.369 1.00 3.40 C ATOM 1197 C ARG A 123 -2.973 12.556 1.397 1.00 14.31 C ATOM 1198 O ARG A 123 -3.061 13.763 1.171 1.00 41.34 O ATOM 1199 CB ARG A 123 -0.541 12.015 1.710 1.00 41.35 C ATOM 1200 CG ARG A 123 -0.518 11.365 0.336 1.00 62.53 C ATOM 1201 CD ARG A 123 0.884 11.307 -0.247 1.00 74.42 C ATOM 1202 NE ARG A 123 0.860 10.953 -1.669 1.00 41.35 N ATOM 1203 CZ ARG A 123 1.862 10.357 -2.322 1.00 43.40 C ATOM 1204 NH1 ARG A 123 2.958 9.971 -1.670 1.00 41.02 N ATOM 1205 NH2 ARG A 123 1.754 10.135 -3.628 1.00 32.03 N ATOM 0 H ARG A 123 -1.639 9.937 2.493 1.00 11.12 H new ATOM 0 HA ARG A 123 -1.901 12.661 3.244 1.00 3.40 H new ATOM 0 HB2 ARG A 123 -0.192 13.044 1.622 1.00 41.35 H new ATOM 0 HB3 ARG A 123 0.162 11.495 2.360 1.00 41.35 H new ATOM 0 HG2 ARG A 123 -0.923 10.355 0.407 1.00 62.53 H new ATOM 0 HG3 ARG A 123 -1.168 11.922 -0.339 1.00 62.53 H new ATOM 0 HD2 ARG A 123 1.372 12.273 -0.120 1.00 74.42 H new ATOM 0 HD3 ARG A 123 1.477 10.575 0.301 1.00 74.42 H new ATOM 0 HE ARG A 123 0.018 11.178 -2.198 1.00 41.35 H new ATOM 0 HH11 ARG A 123 3.036 10.130 -0.665 1.00 41.02 H new ATOM 0 HH12 ARG A 123 3.719 9.517 -2.175 1.00 41.02 H new ATOM 0 HH21 ARG A 123 0.910 10.419 -4.126 1.00 32.03 H new ATOM 0 HH22 ARG A 123 2.515 9.681 -4.133 1.00 32.03 H new ATOM 1219 N SER A 124 -3.757 11.655 0.821 1.00 44.34 N ATOM 1220 CA SER A 124 -4.813 12.025 -0.083 1.00 71.44 C ATOM 1221 C SER A 124 -6.052 12.475 0.679 1.00 70.04 C ATOM 1222 O SER A 124 -6.871 13.235 0.158 1.00 12.00 O ATOM 1223 CB SER A 124 -5.134 10.831 -0.961 1.00 31.30 C ATOM 1224 OG SER A 124 -4.038 10.522 -1.804 1.00 71.43 O ATOM 0 H SER A 124 -3.671 10.650 0.974 1.00 44.34 H new ATOM 0 HA SER A 124 -4.487 12.863 -0.699 1.00 71.44 H new ATOM 0 HB2 SER A 124 -5.375 9.969 -0.338 1.00 31.30 H new ATOM 0 HB3 SER A 124 -6.016 11.044 -1.565 1.00 31.30 H new ATOM 0 HG SER A 124 -3.469 9.854 -1.369 1.00 71.43 H new ATOM 1230 N PHE A 125 -6.189 11.999 1.909 1.00 42.40 N ATOM 1231 CA PHE A 125 -7.302 12.398 2.755 1.00 1.33 C ATOM 1232 C PHE A 125 -6.936 13.664 3.513 1.00 44.33 C ATOM 1233 O PHE A 125 -7.677 14.644 3.502 1.00 2.44 O ATOM 1234 CB PHE A 125 -7.666 11.290 3.744 1.00 21.11 C ATOM 1235 CG PHE A 125 -7.933 9.956 3.105 1.00 54.14 C ATOM 1236 CD1 PHE A 125 -8.730 9.844 1.975 1.00 51.02 C ATOM 1237 CD2 PHE A 125 -7.393 8.807 3.652 1.00 55.51 C ATOM 1238 CE1 PHE A 125 -8.982 8.612 1.408 1.00 74.34 C ATOM 1239 CE2 PHE A 125 -7.638 7.576 3.087 1.00 22.41 C ATOM 1240 CZ PHE A 125 -8.433 7.477 1.967 1.00 25.31 C ATOM 0 H PHE A 125 -5.544 11.338 2.341 1.00 42.40 H new ATOM 0 HA PHE A 125 -8.168 12.585 2.120 1.00 1.33 H new ATOM 0 HB2 PHE A 125 -6.854 11.180 4.463 1.00 21.11 H new ATOM 0 HB3 PHE A 125 -8.550 11.595 4.305 1.00 21.11 H new ATOM 0 HD1 PHE A 125 -9.158 10.732 1.534 1.00 51.02 H new ATOM 0 HD2 PHE A 125 -6.772 8.876 4.533 1.00 55.51 H new ATOM 0 HE1 PHE A 125 -9.607 8.537 0.530 1.00 74.34 H new ATOM 0 HE2 PHE A 125 -7.206 6.687 3.522 1.00 22.41 H new ATOM 0 HZ PHE A 125 -8.627 6.510 1.526 1.00 25.31 H new ATOM 1250 N ILE A 126 -5.781 13.638 4.168 1.00 10.22 N ATOM 1251 CA ILE A 126 -5.264 14.804 4.873 1.00 31.35 C ATOM 1252 C ILE A 126 -3.784 14.983 4.556 1.00 23.23 C ATOM 1253 O ILE A 126 -3.015 14.023 4.563 1.00 23.44 O ATOM 1254 CB ILE A 126 -5.453 14.734 6.416 1.00 41.50 C ATOM 1255 CG1 ILE A 126 -4.621 13.605 7.055 1.00 23.35 C ATOM 1256 CG2 ILE A 126 -6.928 14.583 6.770 1.00 13.14 C ATOM 1257 CD1 ILE A 126 -5.145 12.206 6.800 1.00 52.23 C ATOM 0 H ILE A 126 -5.181 12.815 4.225 1.00 10.22 H new ATOM 0 HA ILE A 126 -5.844 15.657 4.521 1.00 31.35 H new ATOM 0 HB ILE A 126 -5.087 15.674 6.828 1.00 41.50 H new ATOM 0 HG12 ILE A 126 -3.599 13.669 6.680 1.00 23.35 H new ATOM 0 HG13 ILE A 126 -4.576 13.770 8.131 1.00 23.35 H new ATOM 0 HG21 ILE A 126 -7.039 14.536 7.853 1.00 13.14 H new ATOM 0 HG22 ILE A 126 -7.484 15.438 6.385 1.00 13.14 H new ATOM 0 HG23 ILE A 126 -7.317 13.667 6.325 1.00 13.14 H new ATOM 0 HD11 ILE A 126 -4.495 11.480 7.288 1.00 52.23 H new ATOM 0 HD12 ILE A 126 -6.155 12.117 7.201 1.00 52.23 H new ATOM 0 HD13 ILE A 126 -5.162 12.014 5.727 1.00 52.23 H new