USER MOD reduce.3.24.130724 H: found=0, std=0, add=401, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 402 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 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ 169:sc= -0.529 (180deg=-1.08) USER MOD Single : A 4 HIS : no HE2:sc= -2.77 K(o=-2.8,f=-1.8) USER MOD Single : A 5 THR OG1 : rot -170:sc= -3.33! USER MOD Single : A 6 THR OG1 : rot -48:sc= 0.377 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.5 K(o=-3.5,f=-4.7!) USER MOD Single : A 26 LYS NZ :NH3+ 146:sc= 0.713 (180deg=0.338) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -157:sc= -0.058 (180deg=-0.309) USER MOD Single : A 44 CYS SG : rot 59:sc= 1.61 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0692 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.123) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -21:sc= 0.235 USER MOD Single : A 61 SER OG : rot -54:sc= 0.0768 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.597! USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -2.2 K(o=-2.2,f=-7.8!) USER MOD Single : A 68 HIS : no HD1:sc= -2.68! C(o=-2.7!,f=-3.1!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.0114 K(o=-0.011,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.721 11.127 -0.128 1.00 0.00 N ATOM 2 CA ILE A 1 -1.347 11.421 0.357 1.00 0.00 C ATOM 3 C ILE A 1 -1.161 10.990 1.813 1.00 0.00 C ATOM 4 O ILE A 1 -0.089 11.174 2.388 1.00 0.00 O ATOM 5 CB ILE A 1 -1.022 12.924 0.237 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.327 13.428 -1.175 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.436 13.182 0.592 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.590 12.673 -2.259 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.873 11.594 -1.045 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.837 10.100 -0.239 1.00 0.00 H new ATOM 0 H3 ILE A 1 -3.415 11.482 0.560 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.665 10.851 -0.274 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.651 13.470 0.940 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.399 13.352 -1.355 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.067 14.485 -1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.649 14.247 0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.624 12.859 1.616 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.080 12.625 -0.088 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.855 13.084 -3.233 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.485 12.770 -2.104 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.868 11.620 -2.222 1.00 0.00 H new ATOM 22 N VAL A 2 -2.207 10.415 2.407 1.00 0.00 N ATOM 23 CA VAL A 2 -2.141 9.964 3.794 1.00 0.00 C ATOM 24 C VAL A 2 -2.062 8.434 3.869 1.00 0.00 C ATOM 25 O VAL A 2 -1.005 7.862 3.610 1.00 0.00 O ATOM 26 CB VAL A 2 -3.332 10.492 4.627 1.00 0.00 C ATOM 27 CG1 VAL A 2 -3.022 11.883 5.162 1.00 0.00 C ATOM 28 CG2 VAL A 2 -4.616 10.516 3.805 1.00 0.00 C ATOM 0 H VAL A 2 -3.105 10.252 1.951 1.00 0.00 H new ATOM 0 HA VAL A 2 -1.230 10.378 4.226 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.484 9.813 5.466 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.868 12.245 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.135 11.840 5.794 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.841 12.561 4.328 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.434 10.892 4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.483 11.166 2.941 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.850 9.507 3.467 1.00 0.00 H new ATOM 38 N CYS A 3 -3.165 7.763 4.211 1.00 0.00 N ATOM 39 CA CYS A 3 -3.157 6.308 4.290 1.00 0.00 C ATOM 40 C CYS A 3 -4.219 5.692 3.383 1.00 0.00 C ATOM 41 O CYS A 3 -4.805 6.371 2.545 1.00 0.00 O ATOM 42 CB CYS A 3 -3.338 5.832 5.733 1.00 0.00 C ATOM 43 SG CYS A 3 -1.827 5.965 6.742 1.00 0.00 S ATOM 0 H CYS A 3 -4.060 8.199 4.434 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.182 5.970 3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.130 6.415 6.202 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.669 4.793 5.725 1.00 0.00 H new ATOM 48 N HIS A 4 -4.422 4.389 3.539 1.00 0.00 N ATOM 49 CA HIS A 4 -5.364 3.630 2.721 1.00 0.00 C ATOM 50 C HIS A 4 -6.547 4.435 2.187 1.00 0.00 C ATOM 51 O HIS A 4 -7.605 4.512 2.812 1.00 0.00 O ATOM 52 CB HIS A 4 -5.862 2.403 3.477 1.00 0.00 C ATOM 53 CG HIS A 4 -4.989 1.211 3.252 1.00 0.00 C ATOM 54 ND1 HIS A 4 -3.747 1.080 3.827 1.00 0.00 N ATOM 55 CD2 HIS A 4 -5.173 0.101 2.498 1.00 0.00 C ATOM 56 CE1 HIS A 4 -3.203 -0.055 3.445 1.00 0.00 C ATOM 57 NE2 HIS A 4 -4.047 -0.672 2.638 1.00 0.00 N ATOM 0 H HIS A 4 -3.937 3.826 4.238 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.796 3.328 1.841 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.902 2.626 4.543 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.879 2.171 3.161 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -3.314 1.759 4.453 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.041 -0.132 1.900 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.231 -0.420 3.741 1.00 0.00 H new ATOM 66 N THR A 5 -6.360 4.977 0.986 1.00 0.00 N ATOM 67 CA THR A 5 -7.397 5.718 0.291 1.00 0.00 C ATOM 68 C THR A 5 -8.561 4.767 -0.006 1.00 0.00 C ATOM 69 O THR A 5 -8.411 3.552 0.124 1.00 0.00 O ATOM 70 CB THR A 5 -6.806 6.316 -1.006 1.00 0.00 C ATOM 71 OG1 THR A 5 -6.449 7.674 -0.808 1.00 0.00 O ATOM 72 CG2 THR A 5 -7.746 6.282 -2.190 1.00 0.00 C ATOM 0 H THR A 5 -5.482 4.912 0.471 1.00 0.00 H new ATOM 0 HA THR A 5 -7.769 6.540 0.903 1.00 0.00 H new ATOM 0 HB THR A 5 -5.944 5.688 -1.230 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.226 8.083 -1.670 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.254 6.720 -3.058 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.017 5.249 -2.410 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.645 6.852 -1.957 1.00 0.00 H new ATOM 80 N THR A 6 -9.720 5.300 -0.391 1.00 0.00 N ATOM 81 CA THR A 6 -10.871 4.443 -0.680 1.00 0.00 C ATOM 82 C THR A 6 -11.686 4.946 -1.873 1.00 0.00 C ATOM 83 O THR A 6 -12.887 4.696 -1.963 1.00 0.00 O ATOM 84 CB THR A 6 -11.764 4.313 0.560 1.00 0.00 C ATOM 85 OG1 THR A 6 -12.676 3.239 0.409 1.00 0.00 O ATOM 86 CG2 THR A 6 -12.570 5.557 0.867 1.00 0.00 C ATOM 0 H THR A 6 -9.887 6.299 -0.509 1.00 0.00 H new ATOM 0 HA THR A 6 -10.482 3.461 -0.948 1.00 0.00 H new ATOM 0 HB THR A 6 -11.075 4.140 1.387 1.00 0.00 H new ATOM 0 HG1 THR A 6 -13.106 3.296 -0.470 1.00 0.00 H new ATOM 0 HG21 THR A 6 -13.176 5.387 1.757 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.894 6.394 1.042 1.00 0.00 H new ATOM 0 HG23 THR A 6 -13.221 5.786 0.023 1.00 0.00 H new ATOM 94 N ALA A 7 -11.024 5.639 -2.793 1.00 0.00 N ATOM 95 CA ALA A 7 -11.679 6.160 -3.991 1.00 0.00 C ATOM 96 C ALA A 7 -13.012 6.839 -3.676 1.00 0.00 C ATOM 97 O ALA A 7 -13.905 6.887 -4.522 1.00 0.00 O ATOM 98 CB ALA A 7 -11.892 5.036 -4.995 1.00 0.00 C ATOM 0 H ALA A 7 -10.029 5.855 -2.733 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.022 6.918 -4.418 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.381 5.431 -5.886 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.929 4.606 -5.270 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.519 4.264 -4.549 1.00 0.00 H new ATOM 104 N THR A 8 -13.144 7.367 -2.462 1.00 0.00 N ATOM 105 CA THR A 8 -14.373 8.044 -2.055 1.00 0.00 C ATOM 106 C THR A 8 -14.291 8.498 -0.603 1.00 0.00 C ATOM 107 O THR A 8 -13.378 8.119 0.128 1.00 0.00 O ATOM 108 CB THR A 8 -15.583 7.123 -2.241 1.00 0.00 C ATOM 109 OG1 THR A 8 -16.740 7.692 -1.654 1.00 0.00 O ATOM 110 CG2 THR A 8 -15.392 5.749 -1.636 1.00 0.00 C ATOM 0 H THR A 8 -12.419 7.340 -1.745 1.00 0.00 H new ATOM 0 HA THR A 8 -14.494 8.923 -2.689 1.00 0.00 H new ATOM 0 HB THR A 8 -15.698 7.014 -3.319 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.503 7.090 -1.784 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.287 5.150 -1.804 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.536 5.262 -2.103 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.216 5.845 -0.565 1.00 0.00 H new ATOM 223 N PRO A 17 0.161 12.248 7.915 1.00 0.00 N ATOM 224 CA PRO A 17 0.333 13.539 7.230 1.00 0.00 C ATOM 225 C PRO A 17 1.674 13.749 6.496 1.00 0.00 C ATOM 226 O PRO A 17 1.719 14.542 5.559 1.00 0.00 O ATOM 227 CB PRO A 17 0.188 14.555 8.363 1.00 0.00 C ATOM 228 CG PRO A 17 0.611 13.834 9.596 1.00 0.00 C ATOM 229 CD PRO A 17 0.286 12.378 9.381 1.00 0.00 C ATOM 0 HA PRO A 17 -0.394 13.624 6.422 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.811 15.432 8.187 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.840 14.907 8.446 1.00 0.00 H new ATOM 0 HG2 PRO A 17 1.677 13.970 9.777 1.00 0.00 H new ATOM 0 HG3 PRO A 17 0.088 14.222 10.470 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.072 11.732 9.773 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.638 12.097 9.886 1.00 0.00 H new ATOM 237 N PRO A 18 2.787 13.086 6.902 1.00 0.00 N ATOM 238 CA PRO A 18 4.103 13.264 6.259 1.00 0.00 C ATOM 239 C PRO A 18 4.044 13.511 4.737 1.00 0.00 C ATOM 240 O PRO A 18 3.635 14.589 4.305 1.00 0.00 O ATOM 241 CB PRO A 18 4.802 11.955 6.606 1.00 0.00 C ATOM 242 CG PRO A 18 4.312 11.649 7.978 1.00 0.00 C ATOM 243 CD PRO A 18 2.880 12.132 8.030 1.00 0.00 C ATOM 0 HA PRO A 18 4.617 14.158 6.611 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.544 11.164 5.902 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.887 12.061 6.582 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.370 10.580 8.183 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.920 12.152 8.730 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.176 11.308 7.916 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.655 12.614 8.981 1.00 0.00 H new ATOM 251 N GLY A 19 4.474 12.541 3.920 1.00 0.00 N ATOM 252 CA GLY A 19 4.458 12.743 2.479 1.00 0.00 C ATOM 253 C GLY A 19 4.181 11.476 1.685 1.00 0.00 C ATOM 254 O GLY A 19 3.982 10.403 2.255 1.00 0.00 O ATOM 0 H GLY A 19 4.827 11.635 4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.700 13.487 2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.419 13.153 2.168 1.00 0.00 H new ATOM 258 N GLU A 20 4.173 11.616 0.357 1.00 0.00 N ATOM 259 CA GLU A 20 3.923 10.496 -0.553 1.00 0.00 C ATOM 260 C GLU A 20 2.751 9.634 -0.069 1.00 0.00 C ATOM 261 O GLU A 20 1.792 10.156 0.500 1.00 0.00 O ATOM 262 CB GLU A 20 5.190 9.655 -0.723 1.00 0.00 C ATOM 263 CG GLU A 20 6.463 10.481 -0.844 1.00 0.00 C ATOM 264 CD GLU A 20 6.917 10.646 -2.281 1.00 0.00 C ATOM 265 OE1 GLU A 20 6.894 9.646 -3.029 1.00 0.00 O ATOM 266 OE2 GLU A 20 7.295 11.775 -2.657 1.00 0.00 O ATOM 0 H GLU A 20 4.339 12.505 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 20 3.647 10.905 -1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.285 8.981 0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.086 9.033 -1.612 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.297 11.464 -0.404 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.257 10.005 -0.269 1.00 0.00 H new ATOM 273 N ASN A 21 2.819 8.319 -0.297 1.00 0.00 N ATOM 274 CA ASN A 21 1.746 7.428 0.124 1.00 0.00 C ATOM 275 C ASN A 21 1.776 7.215 1.633 1.00 0.00 C ATOM 276 O ASN A 21 0.752 6.912 2.241 1.00 0.00 O ATOM 277 CB ASN A 21 1.856 6.078 -0.593 1.00 0.00 C ATOM 278 CG ASN A 21 0.814 5.079 -0.126 1.00 0.00 C ATOM 279 OD1 ASN A 21 -0.171 5.443 0.515 1.00 0.00 O ATOM 280 ND2 ASN A 21 1.027 3.807 -0.446 1.00 0.00 N ATOM 0 H ASN A 21 3.598 7.857 -0.766 1.00 0.00 H new ATOM 0 HA ASN A 21 0.798 7.896 -0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.750 6.232 -1.667 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.850 5.663 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.360 3.090 -0.159 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.857 3.547 -0.979 1.00 0.00 H new ATOM 287 N LEU A 22 2.956 7.365 2.228 1.00 0.00 N ATOM 288 CA LEU A 22 3.110 7.171 3.664 1.00 0.00 C ATOM 289 C LEU A 22 2.752 5.738 4.033 1.00 0.00 C ATOM 290 O LEU A 22 3.634 4.898 4.204 1.00 0.00 O ATOM 291 CB LEU A 22 2.240 8.160 4.435 1.00 0.00 C ATOM 292 CG LEU A 22 2.995 9.371 4.983 1.00 0.00 C ATOM 293 CD1 LEU A 22 2.118 10.613 4.941 1.00 0.00 C ATOM 294 CD2 LEU A 22 3.478 9.091 6.399 1.00 0.00 C ATOM 0 H LEU A 22 3.815 7.619 1.740 1.00 0.00 H new ATOM 0 HA LEU A 22 4.150 7.354 3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.442 8.510 3.780 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.765 7.637 5.265 1.00 0.00 H new ATOM 0 HG LEU A 22 3.866 9.555 4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.673 11.464 5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.825 10.817 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.227 10.450 5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.014 9.960 6.779 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.622 8.884 7.041 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.144 8.228 6.392 1.00 0.00 H new ATOM 306 N CYS A 23 1.455 5.453 4.119 1.00 0.00 N ATOM 307 CA CYS A 23 0.993 4.105 4.420 1.00 0.00 C ATOM 308 C CYS A 23 1.268 3.222 3.216 1.00 0.00 C ATOM 309 O CYS A 23 0.353 2.770 2.524 1.00 0.00 O ATOM 310 CB CYS A 23 -0.494 4.100 4.730 1.00 0.00 C ATOM 311 SG CYS A 23 -0.902 4.169 6.507 1.00 0.00 S ATOM 0 H CYS A 23 0.710 6.136 3.985 1.00 0.00 H new ATOM 0 HA CYS A 23 1.522 3.730 5.296 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.958 4.951 4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.937 3.200 4.304 1.00 0.00 H new ATOM 316 N TYR A 24 2.543 3.021 2.957 1.00 0.00 N ATOM 317 CA TYR A 24 2.996 2.240 1.821 1.00 0.00 C ATOM 318 C TYR A 24 2.828 0.748 2.053 1.00 0.00 C ATOM 319 O TYR A 24 2.842 0.273 3.189 1.00 0.00 O ATOM 320 CB TYR A 24 4.461 2.559 1.519 1.00 0.00 C ATOM 321 CG TYR A 24 5.383 2.442 2.714 1.00 0.00 C ATOM 322 CD1 TYR A 24 5.753 1.197 3.211 1.00 0.00 C ATOM 323 CD2 TYR A 24 5.893 3.576 3.337 1.00 0.00 C ATOM 324 CE1 TYR A 24 6.603 1.086 4.296 1.00 0.00 C ATOM 325 CE2 TYR A 24 6.744 3.471 4.423 1.00 0.00 C ATOM 326 CZ TYR A 24 7.095 2.225 4.896 1.00 0.00 C ATOM 327 OH TYR A 24 7.943 2.117 5.976 1.00 0.00 O ATOM 0 H TYR A 24 3.299 3.396 3.530 1.00 0.00 H new ATOM 0 HA TYR A 24 2.377 2.512 0.967 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.813 1.887 0.736 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.526 3.572 1.123 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.370 0.303 2.742 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.621 4.554 2.967 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.880 0.112 4.671 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.131 4.361 4.897 1.00 0.00 H new ATOM 0 HH TYR A 24 8.200 3.012 6.281 1.00 0.00 H new ATOM 337 N ARG A 25 2.679 0.018 0.958 1.00 0.00 N ATOM 338 CA ARG A 25 2.517 -1.425 1.007 1.00 0.00 C ATOM 339 C ARG A 25 3.639 -2.090 0.221 1.00 0.00 C ATOM 340 O ARG A 25 3.405 -2.964 -0.614 1.00 0.00 O ATOM 341 CB ARG A 25 1.153 -1.842 0.445 1.00 0.00 C ATOM 342 CG ARG A 25 0.104 -0.732 0.429 1.00 0.00 C ATOM 343 CD ARG A 25 -1.098 -1.087 1.290 1.00 0.00 C ATOM 344 NE ARG A 25 -0.703 -1.655 2.578 1.00 0.00 N ATOM 345 CZ ARG A 25 -1.332 -2.671 3.169 1.00 0.00 C ATOM 346 NH1 ARG A 25 -2.359 -3.270 2.576 1.00 0.00 N ATOM 347 NH2 ARG A 25 -0.925 -3.098 4.355 1.00 0.00 N ATOM 0 H ARG A 25 2.667 0.408 0.015 1.00 0.00 H new ATOM 0 HA ARG A 25 2.564 -1.748 2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.291 -2.208 -0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.772 -2.676 1.035 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.549 0.196 0.789 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.222 -0.553 -0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.700 -0.194 1.457 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.727 -1.800 0.757 1.00 0.00 H new ATOM 0 HE ARG A 25 0.103 -1.249 3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.674 -2.953 1.659 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.833 -4.046 3.038 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.132 -2.650 4.814 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.405 -3.875 4.809 1.00 0.00 H new ATOM 361 N LYS A 26 4.861 -1.647 0.494 1.00 0.00 N ATOM 362 CA LYS A 26 6.048 -2.161 -0.182 1.00 0.00 C ATOM 363 C LYS A 26 6.094 -3.682 -0.169 1.00 0.00 C ATOM 364 O LYS A 26 6.143 -4.305 0.892 1.00 0.00 O ATOM 365 CB LYS A 26 7.314 -1.601 0.470 1.00 0.00 C ATOM 366 CG LYS A 26 7.503 -2.044 1.912 1.00 0.00 C ATOM 367 CD LYS A 26 8.631 -1.280 2.590 1.00 0.00 C ATOM 368 CE LYS A 26 9.430 -2.177 3.521 1.00 0.00 C ATOM 369 NZ LYS A 26 8.614 -2.650 4.674 1.00 0.00 N ATOM 0 H LYS A 26 5.057 -0.925 1.187 1.00 0.00 H new ATOM 0 HA LYS A 26 5.997 -1.835 -1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.181 -1.912 -0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.280 -0.512 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.576 -1.891 2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.718 -3.112 1.940 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.292 -0.858 1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.218 -0.444 3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.804 -3.036 2.964 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.300 -1.634 3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.909 -3.612 4.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.754 -2.012 5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.609 -2.656 4.408 1.00 0.00 H new ATOM 383 N MET A 27 6.092 -4.274 -1.359 1.00 0.00 N ATOM 384 CA MET A 27 6.149 -5.720 -1.492 1.00 0.00 C ATOM 385 C MET A 27 7.429 -6.264 -0.861 1.00 0.00 C ATOM 386 O MET A 27 8.528 -5.891 -1.266 1.00 0.00 O ATOM 387 CB MET A 27 6.100 -6.102 -2.970 1.00 0.00 C ATOM 388 CG MET A 27 5.339 -7.384 -3.238 1.00 0.00 C ATOM 389 SD MET A 27 6.424 -8.791 -3.540 1.00 0.00 S ATOM 390 CE MET A 27 5.541 -10.090 -2.678 1.00 0.00 C ATOM 0 H MET A 27 6.051 -3.771 -2.245 1.00 0.00 H new ATOM 0 HA MET A 27 5.293 -6.154 -0.975 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.638 -5.290 -3.532 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.118 -6.209 -3.344 1.00 0.00 H new ATOM 0 HG2 MET A 27 4.695 -7.604 -2.386 1.00 0.00 H new ATOM 0 HG3 MET A 27 4.688 -7.241 -4.101 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.089 -11.027 -2.773 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.448 -9.829 -1.624 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.548 -10.205 -3.112 1.00 0.00 H new ATOM 400 N TRP A 28 7.289 -7.144 0.132 1.00 0.00 N ATOM 401 CA TRP A 28 8.454 -7.729 0.806 1.00 0.00 C ATOM 402 C TRP A 28 8.048 -8.527 2.044 1.00 0.00 C ATOM 403 O TRP A 28 8.690 -9.520 2.384 1.00 0.00 O ATOM 404 CB TRP A 28 9.448 -6.630 1.208 1.00 0.00 C ATOM 405 CG TRP A 28 10.583 -7.125 2.055 1.00 0.00 C ATOM 406 CD1 TRP A 28 10.936 -6.678 3.295 1.00 0.00 C ATOM 407 CD2 TRP A 28 11.512 -8.163 1.722 1.00 0.00 C ATOM 408 NE1 TRP A 28 12.029 -7.374 3.754 1.00 0.00 N ATOM 409 CE2 TRP A 28 12.400 -8.291 2.806 1.00 0.00 C ATOM 410 CE3 TRP A 28 11.678 -8.995 0.613 1.00 0.00 C ATOM 411 CZ2 TRP A 28 13.439 -9.219 2.812 1.00 0.00 C ATOM 412 CZ3 TRP A 28 12.710 -9.916 0.619 1.00 0.00 C ATOM 413 CH2 TRP A 28 13.578 -10.022 1.713 1.00 0.00 C ATOM 0 H TRP A 28 6.389 -7.467 0.487 1.00 0.00 H new ATOM 0 HA TRP A 28 8.929 -8.411 0.100 1.00 0.00 H new ATOM 0 HB2 TRP A 28 9.853 -6.171 0.306 1.00 0.00 H new ATOM 0 HB3 TRP A 28 8.914 -5.850 1.751 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.431 -5.892 3.837 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.489 -7.231 4.653 1.00 0.00 H new ATOM 0 HE3 TRP A 28 11.012 -8.921 -0.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.111 -9.302 3.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 12.849 -10.564 -0.234 1.00 0.00 H new ATOM 0 HH2 TRP A 28 14.373 -10.752 1.689 1.00 0.00 H new ATOM 424 N CYS A 29 6.996 -8.075 2.724 1.00 0.00 N ATOM 425 CA CYS A 29 6.514 -8.733 3.942 1.00 0.00 C ATOM 426 C CYS A 29 7.677 -9.105 4.866 1.00 0.00 C ATOM 427 O CYS A 29 8.079 -10.263 4.952 1.00 0.00 O ATOM 428 CB CYS A 29 5.665 -9.970 3.603 1.00 0.00 C ATOM 429 SG CYS A 29 6.583 -11.375 2.885 1.00 0.00 S ATOM 0 H CYS A 29 6.458 -7.252 2.452 1.00 0.00 H new ATOM 0 HA CYS A 29 5.878 -8.024 4.473 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.168 -10.309 4.512 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.883 -9.673 2.904 1.00 0.00 H new ATOM 434 N ASP A 30 8.216 -8.099 5.556 1.00 0.00 N ATOM 435 CA ASP A 30 9.337 -8.301 6.474 1.00 0.00 C ATOM 436 C ASP A 30 9.120 -9.523 7.363 1.00 0.00 C ATOM 437 O ASP A 30 8.002 -10.022 7.489 1.00 0.00 O ATOM 438 CB ASP A 30 9.541 -7.058 7.341 1.00 0.00 C ATOM 439 CG ASP A 30 9.881 -5.831 6.518 1.00 0.00 C ATOM 440 OD1 ASP A 30 8.948 -5.203 5.975 1.00 0.00 O ATOM 441 OD2 ASP A 30 11.080 -5.498 6.417 1.00 0.00 O ATOM 0 H ASP A 30 7.893 -7.133 5.496 1.00 0.00 H new ATOM 0 HA ASP A 30 10.230 -8.474 5.873 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.635 -6.867 7.917 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.341 -7.245 8.058 1.00 0.00 H new ATOM 446 N ALA A 31 10.202 -10.001 7.975 1.00 0.00 N ATOM 447 CA ALA A 31 10.132 -11.167 8.848 1.00 0.00 C ATOM 448 C ALA A 31 9.541 -12.361 8.106 1.00 0.00 C ATOM 449 O ALA A 31 8.488 -12.879 8.479 1.00 0.00 O ATOM 450 CB ALA A 31 9.312 -10.851 10.090 1.00 0.00 C ATOM 0 H ALA A 31 11.135 -9.599 7.882 1.00 0.00 H new ATOM 0 HA ALA A 31 11.145 -11.426 9.158 1.00 0.00 H new ATOM 0 HB1 ALA A 31 9.269 -11.731 10.731 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.777 -10.028 10.633 1.00 0.00 H new ATOM 0 HB3 ALA A 31 8.302 -10.567 9.796 1.00 0.00 H new ATOM 456 N PHE A 32 10.221 -12.782 7.043 1.00 0.00 N ATOM 457 CA PHE A 32 9.760 -13.906 6.235 1.00 0.00 C ATOM 458 C PHE A 32 8.480 -13.531 5.491 1.00 0.00 C ATOM 459 O PHE A 32 8.495 -13.324 4.278 1.00 0.00 O ATOM 460 CB PHE A 32 9.525 -15.141 7.110 1.00 0.00 C ATOM 461 CG PHE A 32 9.572 -16.439 6.351 1.00 0.00 C ATOM 462 CD1 PHE A 32 8.714 -16.668 5.286 1.00 0.00 C ATOM 463 CD2 PHE A 32 10.474 -17.429 6.704 1.00 0.00 C ATOM 464 CE1 PHE A 32 8.756 -17.860 4.590 1.00 0.00 C ATOM 465 CE2 PHE A 32 10.520 -18.624 6.011 1.00 0.00 C ATOM 466 CZ PHE A 32 9.660 -18.840 4.952 1.00 0.00 C ATOM 0 H PHE A 32 11.093 -12.362 6.722 1.00 0.00 H new ATOM 0 HA PHE A 32 10.533 -14.146 5.505 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.277 -15.164 7.899 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.554 -15.050 7.597 1.00 0.00 H new ATOM 0 HD1 PHE A 32 8.005 -15.906 4.998 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.149 -17.265 7.531 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.082 -18.026 3.763 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.228 -19.388 6.297 1.00 0.00 H new ATOM 0 HZ PHE A 32 9.694 -19.773 4.408 1.00 0.00 H new ATOM 476 N CYS A 33 7.378 -13.435 6.232 1.00 0.00 N ATOM 477 CA CYS A 33 6.083 -13.075 5.658 1.00 0.00 C ATOM 478 C CYS A 33 4.971 -13.271 6.681 1.00 0.00 C ATOM 479 O CYS A 33 4.375 -12.303 7.152 1.00 0.00 O ATOM 480 CB CYS A 33 5.786 -13.902 4.400 1.00 0.00 C ATOM 481 SG CYS A 33 5.253 -12.911 2.963 1.00 0.00 S ATOM 0 H CYS A 33 7.357 -13.603 7.238 1.00 0.00 H new ATOM 0 HA CYS A 33 6.126 -12.023 5.377 1.00 0.00 H new ATOM 0 HB2 CYS A 33 6.680 -14.464 4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.010 -14.631 4.633 1.00 0.00 H new ATOM 486 N SER A 34 4.687 -14.530 7.015 1.00 0.00 N ATOM 487 CA SER A 34 3.634 -14.844 7.978 1.00 0.00 C ATOM 488 C SER A 34 2.369 -14.056 7.654 1.00 0.00 C ATOM 489 O SER A 34 1.586 -13.716 8.541 1.00 0.00 O ATOM 490 CB SER A 34 4.099 -14.524 9.400 1.00 0.00 C ATOM 491 OG SER A 34 5.511 -14.572 9.498 1.00 0.00 O ATOM 0 H SER A 34 5.169 -15.344 6.635 1.00 0.00 H new ATOM 0 HA SER A 34 3.413 -15.909 7.912 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.745 -13.534 9.687 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.659 -15.235 10.099 1.00 0.00 H new ATOM 0 HG SER A 34 5.783 -14.362 10.416 1.00 0.00 H new ATOM 497 N SER A 35 2.193 -13.760 6.371 1.00 0.00 N ATOM 498 CA SER A 35 1.044 -12.998 5.908 1.00 0.00 C ATOM 499 C SER A 35 0.354 -13.704 4.747 1.00 0.00 C ATOM 500 O SER A 35 -0.875 -13.729 4.667 1.00 0.00 O ATOM 501 CB SER A 35 1.493 -11.600 5.476 1.00 0.00 C ATOM 502 OG SER A 35 0.380 -10.758 5.235 1.00 0.00 O ATOM 0 H SER A 35 2.837 -14.039 5.631 1.00 0.00 H new ATOM 0 HA SER A 35 0.331 -12.915 6.728 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.123 -11.162 6.250 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.100 -11.672 4.574 1.00 0.00 H new ATOM 0 HG SER A 35 0.694 -9.871 4.962 1.00 0.00 H new ATOM 508 N ARG A 36 1.151 -14.275 3.846 1.00 0.00 N ATOM 509 CA ARG A 36 0.623 -14.979 2.683 1.00 0.00 C ATOM 510 C ARG A 36 -0.481 -14.172 2.008 1.00 0.00 C ATOM 511 O ARG A 36 -1.386 -14.733 1.389 1.00 0.00 O ATOM 512 CB ARG A 36 0.098 -16.350 3.099 1.00 0.00 C ATOM 513 CG ARG A 36 -0.358 -17.212 1.931 1.00 0.00 C ATOM 514 CD ARG A 36 -1.831 -17.573 2.041 1.00 0.00 C ATOM 515 NE ARG A 36 -2.098 -18.444 3.182 1.00 0.00 N ATOM 516 CZ ARG A 36 -1.854 -19.753 3.190 1.00 0.00 C ATOM 517 NH1 ARG A 36 -1.338 -20.344 2.119 1.00 0.00 N ATOM 518 NH2 ARG A 36 -2.126 -20.471 4.270 1.00 0.00 N ATOM 0 H ARG A 36 2.169 -14.263 3.901 1.00 0.00 H new ATOM 0 HA ARG A 36 1.432 -15.109 1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.880 -16.878 3.645 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.736 -16.216 3.787 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.182 -16.680 0.996 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.239 -18.124 1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.421 -16.662 2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.152 -18.068 1.124 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.495 -18.025 4.023 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.127 -19.795 1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.153 -21.347 2.130 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.522 -20.021 5.095 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.939 -21.474 4.276 1.00 0.00 H new ATOM 532 N GLY A 37 -0.400 -12.851 2.132 1.00 0.00 N ATOM 533 CA GLY A 37 -1.396 -11.987 1.531 1.00 0.00 C ATOM 534 C GLY A 37 -1.382 -12.062 0.019 1.00 0.00 C ATOM 535 O GLY A 37 -1.941 -12.988 -0.566 1.00 0.00 O ATOM 0 H GLY A 37 0.339 -12.364 2.639 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.384 -12.265 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.218 -10.958 1.844 1.00 0.00 H new ATOM 539 N LYS A 38 -0.736 -11.087 -0.612 1.00 0.00 N ATOM 540 CA LYS A 38 -0.651 -11.049 -2.066 1.00 0.00 C ATOM 541 C LYS A 38 0.493 -10.156 -2.537 1.00 0.00 C ATOM 542 O LYS A 38 1.172 -10.475 -3.513 1.00 0.00 O ATOM 543 CB LYS A 38 -1.971 -10.555 -2.667 1.00 0.00 C ATOM 544 CG LYS A 38 -3.142 -11.494 -2.429 1.00 0.00 C ATOM 545 CD LYS A 38 -4.366 -11.071 -3.225 1.00 0.00 C ATOM 546 CE LYS A 38 -5.086 -12.271 -3.819 1.00 0.00 C ATOM 547 NZ LYS A 38 -4.262 -12.961 -4.851 1.00 0.00 N ATOM 0 H LYS A 38 -0.265 -10.315 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.455 -12.065 -2.408 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.209 -9.578 -2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.841 -10.416 -3.740 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.858 -12.509 -2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.386 -11.511 -1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.049 -10.519 -2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -4.065 -10.393 -4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.335 -12.974 -3.024 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.027 -11.946 -4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.883 -13.496 -5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.728 -12.255 -5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.599 -13.613 -4.386 1.00 0.00 H new ATOM 627 N GLY A 43 3.093 0.455 6.055 1.00 0.00 N ATOM 628 CA GLY A 43 3.996 1.573 6.135 1.00 0.00 C ATOM 629 C GLY A 43 3.318 2.820 6.668 1.00 0.00 C ATOM 630 O GLY A 43 2.160 2.785 7.082 1.00 0.00 O ATOM 0 HA2 GLY A 43 4.836 1.314 6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 43 4.405 1.779 5.146 1.00 0.00 H new ATOM 634 N CYS A 44 4.054 3.916 6.640 1.00 0.00 N ATOM 635 CA CYS A 44 3.569 5.222 7.103 1.00 0.00 C ATOM 636 C CYS A 44 4.712 6.227 7.187 1.00 0.00 C ATOM 637 O CYS A 44 4.703 7.124 8.031 1.00 0.00 O ATOM 638 CB CYS A 44 2.893 5.115 8.468 1.00 0.00 C ATOM 639 SG CYS A 44 1.245 5.905 8.544 1.00 0.00 S ATOM 0 H CYS A 44 5.013 3.935 6.294 1.00 0.00 H new ATOM 0 HA CYS A 44 2.836 5.567 6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.793 4.062 8.731 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.538 5.571 9.219 1.00 0.00 H new ATOM 0 HG CYS A 44 0.462 5.362 7.659 1.00 0.00 H new ATOM 644 N ALA A 45 5.694 6.070 6.313 1.00 0.00 N ATOM 645 CA ALA A 45 6.848 6.966 6.293 1.00 0.00 C ATOM 646 C ALA A 45 7.304 7.286 4.875 1.00 0.00 C ATOM 647 O ALA A 45 8.332 7.938 4.684 1.00 0.00 O ATOM 648 CB ALA A 45 7.993 6.361 7.090 1.00 0.00 C ATOM 0 H ALA A 45 5.719 5.333 5.608 1.00 0.00 H new ATOM 0 HA ALA A 45 6.540 7.905 6.754 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.848 7.037 7.069 1.00 0.00 H new ATOM 0 HB2 ALA A 45 7.677 6.208 8.122 1.00 0.00 H new ATOM 0 HB3 ALA A 45 8.276 5.404 6.651 1.00 0.00 H new ATOM 654 N ALA A 46 6.552 6.817 3.881 1.00 0.00 N ATOM 655 CA ALA A 46 6.903 7.046 2.481 1.00 0.00 C ATOM 656 C ALA A 46 8.373 6.770 2.232 1.00 0.00 C ATOM 657 O ALA A 46 8.978 7.282 1.290 1.00 0.00 O ATOM 658 CB ALA A 46 6.536 8.458 2.062 1.00 0.00 C ATOM 0 H ALA A 46 5.698 6.277 4.019 1.00 0.00 H new ATOM 0 HA ALA A 46 6.329 6.349 1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.805 8.609 1.017 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.463 8.607 2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.076 9.174 2.682 1.00 0.00 H new ATOM 664 N THR A 47 8.914 5.929 3.088 1.00 0.00 N ATOM 665 CA THR A 47 10.295 5.499 3.030 1.00 0.00 C ATOM 666 C THR A 47 10.786 5.308 1.588 1.00 0.00 C ATOM 667 O THR A 47 11.744 5.951 1.158 1.00 0.00 O ATOM 668 CB THR A 47 10.358 4.185 3.785 1.00 0.00 C ATOM 669 OG1 THR A 47 10.323 4.413 5.184 1.00 0.00 O ATOM 670 CG2 THR A 47 11.582 3.344 3.488 1.00 0.00 C ATOM 0 H THR A 47 8.393 5.516 3.862 1.00 0.00 H new ATOM 0 HA THR A 47 10.943 6.258 3.469 1.00 0.00 H new ATOM 0 HB THR A 47 9.485 3.630 3.441 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.363 3.555 5.656 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.542 2.424 4.072 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.606 3.099 2.426 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.480 3.903 3.752 1.00 0.00 H new ATOM 678 N CYS A 48 10.133 4.403 0.860 1.00 0.00 N ATOM 679 CA CYS A 48 10.513 4.105 -0.522 1.00 0.00 C ATOM 680 C CYS A 48 11.885 3.423 -0.556 1.00 0.00 C ATOM 681 O CYS A 48 12.846 3.969 -1.100 1.00 0.00 O ATOM 682 CB CYS A 48 10.537 5.390 -1.361 1.00 0.00 C ATOM 683 SG CYS A 48 9.120 5.582 -2.491 1.00 0.00 S ATOM 0 H CYS A 48 9.339 3.863 1.203 1.00 0.00 H new ATOM 0 HA CYS A 48 9.773 3.428 -0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.568 6.247 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.457 5.410 -1.945 1.00 0.00 H new ATOM 688 N PRO A 49 12.003 2.226 0.054 1.00 0.00 N ATOM 689 CA PRO A 49 13.255 1.485 0.122 1.00 0.00 C ATOM 690 C PRO A 49 13.405 0.420 -0.974 1.00 0.00 C ATOM 691 O PRO A 49 13.909 0.709 -2.059 1.00 0.00 O ATOM 692 CB PRO A 49 13.159 0.847 1.509 1.00 0.00 C ATOM 693 CG PRO A 49 11.689 0.648 1.757 1.00 0.00 C ATOM 694 CD PRO A 49 10.937 1.504 0.759 1.00 0.00 C ATOM 0 HA PRO A 49 14.127 2.121 -0.033 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.695 -0.102 1.543 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.602 1.491 2.269 1.00 0.00 H new ATOM 0 HG2 PRO A 49 11.420 -0.402 1.641 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.431 0.932 2.777 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.344 0.896 0.075 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.249 2.188 1.255 1.00 0.00 H new ATOM 702 N SER A 50 12.989 -0.815 -0.682 1.00 0.00 N ATOM 703 CA SER A 50 13.103 -1.914 -1.637 1.00 0.00 C ATOM 704 C SER A 50 12.353 -1.616 -2.930 1.00 0.00 C ATOM 705 O SER A 50 11.259 -1.054 -2.912 1.00 0.00 O ATOM 706 CB SER A 50 12.574 -3.209 -1.017 1.00 0.00 C ATOM 707 OG SER A 50 12.747 -3.209 0.391 1.00 0.00 O ATOM 0 H SER A 50 12.570 -1.077 0.210 1.00 0.00 H new ATOM 0 HA SER A 50 14.159 -2.031 -1.880 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.517 -3.325 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.095 -4.063 -1.451 1.00 0.00 H new ATOM 0 HG SER A 50 12.400 -4.046 0.763 1.00 0.00 H new ATOM 713 N LYS A 51 12.951 -2.006 -4.052 1.00 0.00 N ATOM 714 CA LYS A 51 12.348 -1.791 -5.363 1.00 0.00 C ATOM 715 C LYS A 51 13.286 -2.256 -6.475 1.00 0.00 C ATOM 716 O LYS A 51 13.950 -1.444 -7.120 1.00 0.00 O ATOM 717 CB LYS A 51 11.995 -0.312 -5.553 1.00 0.00 C ATOM 718 CG LYS A 51 10.565 -0.083 -6.017 1.00 0.00 C ATOM 719 CD LYS A 51 10.432 -0.264 -7.521 1.00 0.00 C ATOM 720 CE LYS A 51 9.483 0.758 -8.123 1.00 0.00 C ATOM 721 NZ LYS A 51 8.060 0.445 -7.817 1.00 0.00 N ATOM 0 H LYS A 51 13.857 -2.475 -4.079 1.00 0.00 H new ATOM 0 HA LYS A 51 11.433 -2.380 -5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.151 0.214 -4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.679 0.126 -6.280 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.900 -0.778 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 51 10.248 0.923 -5.741 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.413 -0.171 -7.988 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.070 -1.269 -7.737 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.727 1.749 -7.740 1.00 0.00 H new ATOM 0 HE3 LYS A 51 9.623 0.791 -9.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.446 1.166 -8.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.819 -0.490 -8.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.920 0.439 -6.787 1.00 0.00 H new ATOM 735 N LYS A 52 13.336 -3.567 -6.697 1.00 0.00 N ATOM 736 CA LYS A 52 14.195 -4.131 -7.734 1.00 0.00 C ATOM 737 C LYS A 52 13.954 -5.637 -7.890 1.00 0.00 C ATOM 738 O LYS A 52 13.535 -6.092 -8.954 1.00 0.00 O ATOM 739 CB LYS A 52 15.670 -3.842 -7.420 1.00 0.00 C ATOM 740 CG LYS A 52 16.656 -4.579 -8.317 1.00 0.00 C ATOM 741 CD LYS A 52 17.688 -5.345 -7.503 1.00 0.00 C ATOM 742 CE LYS A 52 18.481 -4.421 -6.592 1.00 0.00 C ATOM 743 NZ LYS A 52 18.470 -4.889 -5.178 1.00 0.00 N ATOM 0 H LYS A 52 12.794 -4.256 -6.175 1.00 0.00 H new ATOM 0 HA LYS A 52 13.944 -3.655 -8.682 1.00 0.00 H new ATOM 0 HB2 LYS A 52 15.846 -2.770 -7.510 1.00 0.00 H new ATOM 0 HB3 LYS A 52 15.868 -4.111 -6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 52 16.115 -5.270 -8.963 1.00 0.00 H new ATOM 0 HG3 LYS A 52 17.161 -3.865 -8.967 1.00 0.00 H new ATOM 0 HD2 LYS A 52 17.188 -6.106 -6.904 1.00 0.00 H new ATOM 0 HD3 LYS A 52 18.369 -5.866 -8.176 1.00 0.00 H new ATOM 0 HE2 LYS A 52 19.510 -4.359 -6.945 1.00 0.00 H new ATOM 0 HE3 LYS A 52 18.065 -3.415 -6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 19.166 -4.346 -4.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.522 -4.748 -4.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 18.714 -5.899 -5.145 1.00 0.00 H new ATOM 757 N PRO A 53 14.211 -6.435 -6.835 1.00 0.00 N ATOM 758 CA PRO A 53 14.008 -7.888 -6.883 1.00 0.00 C ATOM 759 C PRO A 53 12.546 -8.249 -7.129 1.00 0.00 C ATOM 760 O PRO A 53 11.765 -7.416 -7.585 1.00 0.00 O ATOM 761 CB PRO A 53 14.453 -8.364 -5.494 1.00 0.00 C ATOM 762 CG PRO A 53 14.378 -7.154 -4.628 1.00 0.00 C ATOM 763 CD PRO A 53 14.707 -5.993 -5.519 1.00 0.00 C ATOM 0 HA PRO A 53 14.564 -8.353 -7.698 1.00 0.00 H new ATOM 0 HB2 PRO A 53 13.804 -9.156 -5.122 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.465 -8.768 -5.521 1.00 0.00 H new ATOM 0 HG2 PRO A 53 13.384 -7.045 -4.194 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.082 -7.222 -3.799 1.00 0.00 H new ATOM 0 HD2 PRO A 53 14.215 -5.078 -5.188 1.00 0.00 H new ATOM 0 HD3 PRO A 53 15.778 -5.790 -5.539 1.00 0.00 H new ATOM 771 N TYR A 54 12.182 -9.492 -6.821 1.00 0.00 N ATOM 772 CA TYR A 54 10.809 -9.953 -7.005 1.00 0.00 C ATOM 773 C TYR A 54 9.875 -9.247 -6.024 1.00 0.00 C ATOM 774 O TYR A 54 9.309 -9.867 -5.125 1.00 0.00 O ATOM 775 CB TYR A 54 10.722 -11.474 -6.826 1.00 0.00 C ATOM 776 CG TYR A 54 11.139 -11.965 -5.453 1.00 0.00 C ATOM 777 CD1 TYR A 54 12.482 -12.110 -5.120 1.00 0.00 C ATOM 778 CD2 TYR A 54 10.190 -12.287 -4.491 1.00 0.00 C ATOM 779 CE1 TYR A 54 12.864 -12.560 -3.870 1.00 0.00 C ATOM 780 CE2 TYR A 54 10.565 -12.736 -3.239 1.00 0.00 C ATOM 781 CZ TYR A 54 11.901 -12.870 -2.933 1.00 0.00 C ATOM 782 OH TYR A 54 12.278 -13.317 -1.686 1.00 0.00 O ATOM 0 H TYR A 54 12.817 -10.196 -6.444 1.00 0.00 H new ATOM 0 HA TYR A 54 10.497 -9.708 -8.020 1.00 0.00 H new ATOM 0 HB2 TYR A 54 9.697 -11.793 -7.017 1.00 0.00 H new ATOM 0 HB3 TYR A 54 11.350 -11.953 -7.577 1.00 0.00 H new ATOM 0 HD1 TYR A 54 13.239 -11.867 -5.851 1.00 0.00 H new ATOM 0 HD2 TYR A 54 9.141 -12.185 -4.726 1.00 0.00 H new ATOM 0 HE1 TYR A 54 13.911 -12.668 -3.629 1.00 0.00 H new ATOM 0 HE2 TYR A 54 9.813 -12.981 -2.503 1.00 0.00 H new ATOM 0 HH TYR A 54 11.479 -13.490 -1.145 1.00 0.00 H new ATOM 838 N THR A 58 6.954 0.310 -3.298 1.00 0.00 N ATOM 839 CA THR A 58 7.481 1.346 -2.417 1.00 0.00 C ATOM 840 C THR A 58 6.413 2.385 -2.058 1.00 0.00 C ATOM 841 O THR A 58 5.639 2.182 -1.127 1.00 0.00 O ATOM 842 CB THR A 58 8.693 2.020 -3.061 1.00 0.00 C ATOM 843 OG1 THR A 58 8.566 2.038 -4.472 1.00 0.00 O ATOM 844 CG2 THR A 58 10.002 1.341 -2.727 1.00 0.00 C ATOM 0 HA THR A 58 7.793 0.867 -1.489 1.00 0.00 H new ATOM 0 HB THR A 58 8.712 3.031 -2.653 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.934 1.344 -4.752 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.821 1.869 -3.215 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.154 1.355 -1.648 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.976 0.309 -3.077 1.00 0.00 H new ATOM 852 N CYS A 59 6.376 3.499 -2.788 1.00 0.00 N ATOM 853 CA CYS A 59 5.401 4.549 -2.511 1.00 0.00 C ATOM 854 C CYS A 59 4.329 4.624 -3.596 1.00 0.00 C ATOM 855 O CYS A 59 4.397 3.925 -4.607 1.00 0.00 O ATOM 856 CB CYS A 59 6.105 5.901 -2.381 1.00 0.00 C ATOM 857 SG CYS A 59 7.538 5.888 -1.254 1.00 0.00 S ATOM 0 H CYS A 59 7.004 3.695 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 59 4.909 4.303 -1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.436 6.223 -3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 59 5.386 6.641 -2.029 1.00 0.00 H new ATOM 862 N CYS A 60 3.346 5.491 -3.372 1.00 0.00 N ATOM 863 CA CYS A 60 2.253 5.693 -4.310 1.00 0.00 C ATOM 864 C CYS A 60 1.785 7.138 -4.254 1.00 0.00 C ATOM 865 O CYS A 60 1.533 7.685 -3.182 1.00 0.00 O ATOM 866 CB CYS A 60 1.087 4.747 -4.007 1.00 0.00 C ATOM 867 SG CYS A 60 0.175 4.201 -5.495 1.00 0.00 S ATOM 0 H CYS A 60 3.287 6.071 -2.535 1.00 0.00 H new ATOM 0 HA CYS A 60 2.615 5.471 -5.314 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.469 3.870 -3.484 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.394 5.245 -3.329 1.00 0.00 H new ATOM 872 N SER A 61 1.688 7.756 -5.417 1.00 0.00 N ATOM 873 CA SER A 61 1.269 9.151 -5.518 1.00 0.00 C ATOM 874 C SER A 61 -0.209 9.330 -5.164 1.00 0.00 C ATOM 875 O SER A 61 -0.933 10.053 -5.850 1.00 0.00 O ATOM 876 CB SER A 61 1.532 9.676 -6.930 1.00 0.00 C ATOM 877 OG SER A 61 1.531 11.093 -6.956 1.00 0.00 O ATOM 0 H SER A 61 1.894 7.314 -6.313 1.00 0.00 H new ATOM 0 HA SER A 61 1.855 9.723 -4.798 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.492 9.303 -7.287 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.770 9.296 -7.610 1.00 0.00 H new ATOM 0 HG SER A 61 0.698 11.427 -6.561 1.00 0.00 H new ATOM 883 N THR A 62 -0.654 8.686 -4.088 1.00 0.00 N ATOM 884 CA THR A 62 -2.044 8.804 -3.659 1.00 0.00 C ATOM 885 C THR A 62 -2.245 8.225 -2.253 1.00 0.00 C ATOM 886 O THR A 62 -1.947 8.887 -1.258 1.00 0.00 O ATOM 887 CB THR A 62 -2.977 8.132 -4.679 1.00 0.00 C ATOM 888 OG1 THR A 62 -4.213 7.783 -4.081 1.00 0.00 O ATOM 889 CG2 THR A 62 -2.396 6.880 -5.303 1.00 0.00 C ATOM 0 H THR A 62 -0.078 8.082 -3.502 1.00 0.00 H new ATOM 0 HA THR A 62 -2.297 9.863 -3.611 1.00 0.00 H new ATOM 0 HB THR A 62 -3.115 8.874 -5.465 1.00 0.00 H new ATOM 0 HG1 THR A 62 -4.791 7.359 -4.749 1.00 0.00 H new ATOM 0 HG21 THR A 62 -3.111 6.461 -6.012 1.00 0.00 H new ATOM 0 HG22 THR A 62 -1.471 7.129 -5.824 1.00 0.00 H new ATOM 0 HG23 THR A 62 -2.187 6.148 -4.523 1.00 0.00 H new ATOM 897 N ASP A 63 -2.754 6.997 -2.166 1.00 0.00 N ATOM 898 CA ASP A 63 -2.993 6.351 -0.880 1.00 0.00 C ATOM 899 C ASP A 63 -3.557 4.949 -1.104 1.00 0.00 C ATOM 900 O ASP A 63 -3.896 4.605 -2.234 1.00 0.00 O ATOM 901 CB ASP A 63 -3.941 7.201 -0.038 1.00 0.00 C ATOM 902 CG ASP A 63 -3.228 7.931 1.082 1.00 0.00 C ATOM 903 OD1 ASP A 63 -1.982 7.859 1.147 1.00 0.00 O ATOM 904 OD2 ASP A 63 -3.918 8.580 1.894 1.00 0.00 O ATOM 0 H ASP A 63 -3.009 6.430 -2.974 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.052 6.258 -0.337 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -4.440 7.927 -0.680 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -4.717 6.563 0.385 1.00 0.00 H new ATOM 909 N LYS A 64 -3.615 4.124 -0.051 1.00 0.00 N ATOM 910 CA LYS A 64 -4.090 2.744 -0.200 1.00 0.00 C ATOM 911 C LYS A 64 -3.262 2.117 -1.290 1.00 0.00 C ATOM 912 O LYS A 64 -2.183 1.581 -1.036 1.00 0.00 O ATOM 913 CB LYS A 64 -5.584 2.688 -0.555 1.00 0.00 C ATOM 914 CG LYS A 64 -6.070 1.312 -0.996 1.00 0.00 C ATOM 915 CD LYS A 64 -7.355 1.401 -1.807 1.00 0.00 C ATOM 916 CE LYS A 64 -7.101 1.153 -3.288 1.00 0.00 C ATOM 917 NZ LYS A 64 -8.118 0.240 -3.884 1.00 0.00 N ATOM 0 H LYS A 64 -3.344 4.382 0.898 1.00 0.00 H new ATOM 0 HA LYS A 64 -3.981 2.206 0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.164 3.005 0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.784 3.404 -1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.297 0.827 -1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.236 0.687 -0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.073 0.671 -1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -7.803 2.386 -1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.110 2.103 -3.822 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -6.108 0.724 -3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.908 0.098 -4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.092 -0.676 -3.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.064 0.661 -3.783 1.00 0.00 H new ATOM 931 N CYS A 65 -3.724 2.272 -2.521 1.00 0.00 N ATOM 932 CA CYS A 65 -2.967 1.810 -3.653 1.00 0.00 C ATOM 933 C CYS A 65 -2.603 0.329 -3.553 1.00 0.00 C ATOM 934 O CYS A 65 -1.846 -0.184 -4.379 1.00 0.00 O ATOM 935 CB CYS A 65 -1.727 2.689 -3.683 1.00 0.00 C ATOM 936 SG CYS A 65 -0.543 2.357 -5.025 1.00 0.00 S ATOM 0 H CYS A 65 -4.615 2.712 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.549 1.887 -4.572 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.045 3.729 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -1.206 2.581 -2.731 1.00 0.00 H new ATOM 941 N ASN A 66 -3.140 -0.363 -2.547 1.00 0.00 N ATOM 942 CA ASN A 66 -2.854 -1.775 -2.371 1.00 0.00 C ATOM 943 C ASN A 66 -3.281 -2.575 -3.604 1.00 0.00 C ATOM 944 O ASN A 66 -4.474 -2.722 -3.868 1.00 0.00 O ATOM 945 CB ASN A 66 -3.578 -2.307 -1.132 1.00 0.00 C ATOM 946 CG ASN A 66 -5.085 -2.166 -1.239 1.00 0.00 C ATOM 947 OD1 ASN A 66 -5.591 -1.411 -2.069 1.00 0.00 O ATOM 948 ND2 ASN A 66 -5.811 -2.889 -0.395 1.00 0.00 N ATOM 0 H ASN A 66 -3.770 0.034 -1.850 1.00 0.00 H new ATOM 0 HA ASN A 66 -1.778 -1.891 -2.238 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -3.323 -3.357 -0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -3.227 -1.770 -0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -6.829 -2.831 -0.419 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -5.351 -3.503 0.277 1.00 0.00 H new ATOM 955 N PRO A 67 -2.316 -3.102 -4.380 1.00 0.00 N ATOM 956 CA PRO A 67 -2.614 -3.885 -5.586 1.00 0.00 C ATOM 957 C PRO A 67 -3.405 -5.154 -5.276 1.00 0.00 C ATOM 958 O PRO A 67 -4.122 -5.665 -6.135 1.00 0.00 O ATOM 959 CB PRO A 67 -1.230 -4.243 -6.144 1.00 0.00 C ATOM 960 CG PRO A 67 -0.292 -3.276 -5.508 1.00 0.00 C ATOM 961 CD PRO A 67 -0.867 -2.978 -4.155 1.00 0.00 C ATOM 0 HA PRO A 67 -3.234 -3.324 -6.285 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.961 -5.271 -5.901 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.209 -4.156 -7.230 1.00 0.00 H new ATOM 0 HG2 PRO A 67 0.708 -3.700 -5.423 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.203 -2.368 -6.104 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.513 -3.682 -3.402 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.595 -1.980 -3.811 1.00 0.00 H new ATOM 969 N HIS A 68 -3.257 -5.655 -4.043 1.00 0.00 N ATOM 970 CA HIS A 68 -3.943 -6.875 -3.580 1.00 0.00 C ATOM 971 C HIS A 68 -5.045 -7.337 -4.543 1.00 0.00 C ATOM 972 O HIS A 68 -4.946 -8.412 -5.132 1.00 0.00 O ATOM 973 CB HIS A 68 -4.532 -6.654 -2.183 1.00 0.00 C ATOM 974 CG HIS A 68 -3.975 -7.573 -1.140 1.00 0.00 C ATOM 975 ND1 HIS A 68 -2.625 -7.747 -0.930 1.00 0.00 N ATOM 976 CD2 HIS A 68 -4.598 -8.367 -0.236 1.00 0.00 C ATOM 977 CE1 HIS A 68 -2.440 -8.606 0.057 1.00 0.00 C ATOM 978 NE2 HIS A 68 -3.622 -8.997 0.495 1.00 0.00 N ATOM 0 H HIS A 68 -2.659 -5.228 -3.336 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.193 -7.665 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.349 -5.623 -1.881 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.613 -6.785 -2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.665 -8.483 -0.113 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -1.484 -8.932 0.440 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -3.784 -9.660 1.253 1.00 0.00 H new ATOM 987 N PRO A 69 -6.114 -6.532 -4.720 1.00 0.00 N ATOM 988 CA PRO A 69 -7.217 -6.881 -5.617 1.00 0.00 C ATOM 989 C PRO A 69 -6.930 -6.500 -7.065 1.00 0.00 C ATOM 990 O PRO A 69 -7.721 -5.807 -7.705 1.00 0.00 O ATOM 991 CB PRO A 69 -8.365 -6.044 -5.063 1.00 0.00 C ATOM 992 CG PRO A 69 -7.703 -4.805 -4.567 1.00 0.00 C ATOM 993 CD PRO A 69 -6.339 -5.223 -4.070 1.00 0.00 C ATOM 0 HA PRO A 69 -7.412 -7.953 -5.644 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.104 -5.821 -5.833 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -8.888 -6.565 -4.261 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.617 -4.065 -5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -8.285 -4.347 -3.767 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.572 -4.500 -4.350 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -6.317 -5.307 -2.983 1.00 0.00 H new ATOM 1001 N LYS A 70 -5.790 -6.951 -7.579 1.00 0.00 N ATOM 1002 CA LYS A 70 -5.398 -6.650 -8.951 1.00 0.00 C ATOM 1003 C LYS A 70 -5.279 -7.924 -9.781 1.00 0.00 C ATOM 1004 O LYS A 70 -4.469 -8.001 -10.705 1.00 0.00 O ATOM 1005 CB LYS A 70 -4.071 -5.889 -8.969 1.00 0.00 C ATOM 1006 CG LYS A 70 -2.893 -6.705 -8.459 1.00 0.00 C ATOM 1007 CD LYS A 70 -1.876 -6.972 -9.558 1.00 0.00 C ATOM 1008 CE LYS A 70 -0.687 -6.029 -9.459 1.00 0.00 C ATOM 1009 NZ LYS A 70 0.601 -6.735 -9.705 1.00 0.00 N ATOM 0 H LYS A 70 -5.122 -7.526 -7.066 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.174 -6.025 -9.393 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.862 -5.564 -9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.169 -4.990 -8.361 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -2.411 -6.174 -7.638 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.253 -7.653 -8.058 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.530 -8.003 -9.492 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.352 -6.857 -10.532 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.803 -5.221 -10.182 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -0.667 -5.571 -8.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 1.388 -6.059 -9.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 0.723 -7.490 -9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 0.593 -7.150 -10.658 1.00 0.00 H new ATOM 1023 N GLN A 71 -6.091 -8.921 -9.446 1.00 0.00 N ATOM 1024 CA GLN A 71 -6.077 -10.191 -10.162 1.00 0.00 C ATOM 1025 C GLN A 71 -7.282 -10.306 -11.091 1.00 0.00 C ATOM 1026 O GLN A 71 -7.232 -11.002 -12.105 1.00 0.00 O ATOM 1027 CB GLN A 71 -6.064 -11.358 -9.173 1.00 0.00 C ATOM 1028 CG GLN A 71 -4.680 -11.683 -8.636 1.00 0.00 C ATOM 1029 CD GLN A 71 -4.533 -13.143 -8.250 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -5.520 -13.867 -8.125 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -3.295 -13.582 -8.057 1.00 0.00 N ATOM 0 H GLN A 71 -6.767 -8.874 -8.683 1.00 0.00 H new ATOM 0 HA GLN A 71 -5.171 -10.229 -10.767 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -6.723 -11.123 -8.337 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -6.472 -12.243 -9.662 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -3.934 -11.433 -9.390 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -4.476 -11.059 -7.766 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -2.505 -12.947 -8.171 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -3.134 -14.554 -7.794 1.00 0.00 H new