USER MOD reduce.3.24.130724 H: found=0, std=0, add=401, rem=0, adj=22 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 26 LYS NZ :NH3+ -175:sc= 0.523 (180deg=-0.32) USER MOD Set 1.2: A 50 SER OG : rot -160:sc= 0.607 USER MOD Set 2.1: A 4 HIS : no HE2:sc= -8.49! C(o=-15!,f=-21!) USER MOD Set 2.2: A 66 ASN : amide:sc= -6.6! C(o=-15!,f=-22!) USER MOD Single : A 1 ILE N :NH3+ 166:sc= -0.0716 (180deg=-0.312) USER MOD Single : A 5 THR OG1 : rot -120:sc= -3.07 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 85:sc= 0.318 USER MOD Single : A 21 ASN : amide:sc= -6.99! C(o=-7!,f=-9.3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -154:sc= -0.0647 (180deg=-1.04) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 14:sc= 1.25 USER MOD Single : A 47 THR OG1 : rot 133:sc= 0.916 USER MOD Single : A 51 LYS NZ :NH3+ -160:sc= -0.0287 (180deg=-0.263) USER MOD Single : A 52 LYS NZ :NH3+ -170:sc= -0.404 (180deg=-0.578) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -78:sc= -0.601 USER MOD Single : A 61 SER OG : rot -65:sc= 1.4 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.239 USER MOD Single : A 64 LYS NZ :NH3+ 170:sc= -1.68! (180deg=-1.87!) USER MOD Single : A 68 HIS : no HE2:sc= -2.33! C(o=-2.3!,f=-5.5!) USER MOD Single : A 70 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.038) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.071) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.044 13.814 0.900 1.00 0.00 N ATOM 2 CA ILE A 1 -4.636 12.409 0.641 1.00 0.00 C ATOM 3 C ILE A 1 -3.291 12.099 1.294 1.00 0.00 C ATOM 4 O ILE A 1 -2.265 12.671 0.926 1.00 0.00 O ATOM 5 CB ILE A 1 -4.540 12.125 -0.874 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.161 10.661 -1.121 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.531 13.058 -1.525 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.983 10.312 -2.585 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.825 14.072 0.263 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.357 13.908 1.887 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.236 14.447 0.731 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.403 11.768 1.076 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.516 12.307 -1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.235 10.441 -0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.933 10.019 -0.696 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.475 12.845 -2.593 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.843 14.092 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.551 12.907 -1.073 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.716 9.259 -2.678 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.915 10.499 -3.119 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.190 10.927 -3.012 1.00 0.00 H new ATOM 22 N VAL A 2 -3.304 11.183 2.260 1.00 0.00 N ATOM 23 CA VAL A 2 -2.084 10.791 2.958 1.00 0.00 C ATOM 24 C VAL A 2 -1.950 9.267 3.002 1.00 0.00 C ATOM 25 O VAL A 2 -1.439 8.662 2.060 1.00 0.00 O ATOM 26 CB VAL A 2 -2.020 11.368 4.390 1.00 0.00 C ATOM 27 CG1 VAL A 2 -1.184 12.637 4.415 1.00 0.00 C ATOM 28 CG2 VAL A 2 -3.415 11.634 4.942 1.00 0.00 C ATOM 0 H VAL A 2 -4.145 10.700 2.576 1.00 0.00 H new ATOM 0 HA VAL A 2 -1.249 11.208 2.395 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.545 10.625 5.030 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.149 13.030 5.431 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.172 12.413 4.078 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.630 13.380 3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.336 12.039 5.951 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.929 12.351 4.302 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.980 10.702 4.969 1.00 0.00 H new ATOM 38 N CYS A 3 -2.410 8.640 4.085 1.00 0.00 N ATOM 39 CA CYS A 3 -2.327 7.189 4.197 1.00 0.00 C ATOM 40 C CYS A 3 -3.420 6.529 3.357 1.00 0.00 C ATOM 41 O CYS A 3 -3.917 7.134 2.407 1.00 0.00 O ATOM 42 CB CYS A 3 -2.409 6.756 5.663 1.00 0.00 C ATOM 43 SG CYS A 3 -1.008 7.340 6.673 1.00 0.00 S ATOM 0 H CYS A 3 -2.837 9.108 4.884 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.362 6.861 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.338 7.131 6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.452 5.668 5.710 1.00 0.00 H new ATOM 48 N HIS A 4 -3.771 5.281 3.681 1.00 0.00 N ATOM 49 CA HIS A 4 -4.783 4.542 2.922 1.00 0.00 C ATOM 50 C HIS A 4 -5.932 5.432 2.454 1.00 0.00 C ATOM 51 O HIS A 4 -6.211 6.479 3.036 1.00 0.00 O ATOM 52 CB HIS A 4 -5.330 3.379 3.746 1.00 0.00 C ATOM 53 CG HIS A 4 -4.489 2.145 3.648 1.00 0.00 C ATOM 54 ND1 HIS A 4 -3.212 2.071 4.156 1.00 0.00 N ATOM 55 CD2 HIS A 4 -4.749 0.926 3.114 1.00 0.00 C ATOM 56 CE1 HIS A 4 -2.725 0.866 3.951 1.00 0.00 C ATOM 57 NE2 HIS A 4 -3.635 0.149 3.322 1.00 0.00 N ATOM 0 H HIS A 4 -3.370 4.762 4.462 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.285 4.156 2.032 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.399 3.682 4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.342 3.149 3.413 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -2.719 2.834 4.620 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.660 0.623 2.619 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -1.745 0.522 4.248 1.00 0.00 H new ATOM 66 N THR A 5 -6.583 4.995 1.383 1.00 0.00 N ATOM 67 CA THR A 5 -7.695 5.716 0.790 1.00 0.00 C ATOM 68 C THR A 5 -8.941 4.822 0.765 1.00 0.00 C ATOM 69 O THR A 5 -8.833 3.599 0.691 1.00 0.00 O ATOM 70 CB THR A 5 -7.295 6.197 -0.622 1.00 0.00 C ATOM 71 OG1 THR A 5 -6.784 7.518 -0.561 1.00 0.00 O ATOM 72 CG2 THR A 5 -8.430 6.209 -1.626 1.00 0.00 C ATOM 0 H THR A 5 -6.351 4.126 0.902 1.00 0.00 H new ATOM 0 HA THR A 5 -7.938 6.595 1.387 1.00 0.00 H new ATOM 0 HB THR A 5 -6.551 5.476 -0.961 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.336 8.108 -1.115 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.060 6.560 -2.589 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.829 5.201 -1.736 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.218 6.875 -1.276 1.00 0.00 H new ATOM 80 N THR A 6 -10.119 5.434 0.856 1.00 0.00 N ATOM 81 CA THR A 6 -11.371 4.677 0.870 1.00 0.00 C ATOM 82 C THR A 6 -11.998 4.580 -0.520 1.00 0.00 C ATOM 83 O THR A 6 -13.219 4.506 -0.650 1.00 0.00 O ATOM 84 CB THR A 6 -12.364 5.319 1.839 1.00 0.00 C ATOM 85 OG1 THR A 6 -11.684 6.062 2.836 1.00 0.00 O ATOM 86 CG2 THR A 6 -13.249 4.311 2.542 1.00 0.00 C ATOM 0 H THR A 6 -10.235 6.445 0.921 1.00 0.00 H new ATOM 0 HA THR A 6 -11.135 3.666 1.200 1.00 0.00 H new ATOM 0 HB THR A 6 -12.991 5.965 1.225 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.337 6.466 3.445 1.00 0.00 H new ATOM 0 HG21 THR A 6 -13.930 4.832 3.215 1.00 0.00 H new ATOM 0 HG22 THR A 6 -13.825 3.754 1.803 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.630 3.621 3.115 1.00 0.00 H new ATOM 94 N ALA A 7 -11.154 4.570 -1.550 1.00 0.00 N ATOM 95 CA ALA A 7 -11.613 4.472 -2.939 1.00 0.00 C ATOM 96 C ALA A 7 -12.920 5.227 -3.169 1.00 0.00 C ATOM 97 O ALA A 7 -13.760 4.801 -3.962 1.00 0.00 O ATOM 98 CB ALA A 7 -11.776 3.013 -3.334 1.00 0.00 C ATOM 0 H ALA A 7 -10.141 4.629 -1.450 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.853 4.938 -3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.117 2.952 -4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.819 2.501 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.509 2.539 -2.681 1.00 0.00 H new ATOM 104 N THR A 8 -13.091 6.343 -2.470 1.00 0.00 N ATOM 105 CA THR A 8 -14.300 7.144 -2.605 1.00 0.00 C ATOM 106 C THR A 8 -14.074 8.570 -2.116 1.00 0.00 C ATOM 107 O THR A 8 -13.038 8.877 -1.532 1.00 0.00 O ATOM 108 CB THR A 8 -15.451 6.502 -1.828 1.00 0.00 C ATOM 109 OG1 THR A 8 -15.328 5.090 -1.824 1.00 0.00 O ATOM 110 CG2 THR A 8 -16.814 6.843 -2.387 1.00 0.00 C ATOM 0 H THR A 8 -12.410 6.712 -1.806 1.00 0.00 H new ATOM 0 HA THR A 8 -14.559 7.183 -3.663 1.00 0.00 H new ATOM 0 HB THR A 8 -15.379 6.907 -0.819 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.729 4.816 -1.098 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.585 6.356 -1.790 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.960 7.923 -2.357 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.881 6.497 -3.418 1.00 0.00 H new ATOM 223 N PRO A 17 1.681 12.898 8.085 1.00 0.00 N ATOM 224 CA PRO A 17 1.907 14.088 7.255 1.00 0.00 C ATOM 225 C PRO A 17 1.666 13.819 5.770 1.00 0.00 C ATOM 226 O PRO A 17 1.377 12.691 5.377 1.00 0.00 O ATOM 227 CB PRO A 17 3.379 14.435 7.504 1.00 0.00 C ATOM 228 CG PRO A 17 3.998 13.172 7.994 1.00 0.00 C ATOM 229 CD PRO A 17 2.919 12.441 8.743 1.00 0.00 C ATOM 0 HA PRO A 17 1.220 14.893 7.514 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.862 14.782 6.591 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.477 15.233 8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.370 12.573 7.163 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.849 13.381 8.642 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.039 11.360 8.668 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.926 12.690 9.804 1.00 0.00 H new ATOM 237 N PRO A 18 1.772 14.862 4.926 1.00 0.00 N ATOM 238 CA PRO A 18 1.557 14.741 3.484 1.00 0.00 C ATOM 239 C PRO A 18 2.821 14.338 2.731 1.00 0.00 C ATOM 240 O PRO A 18 3.823 13.954 3.335 1.00 0.00 O ATOM 241 CB PRO A 18 1.136 16.155 3.100 1.00 0.00 C ATOM 242 CG PRO A 18 1.885 17.039 4.041 1.00 0.00 C ATOM 243 CD PRO A 18 2.097 16.249 5.311 1.00 0.00 C ATOM 0 HA PRO A 18 0.831 13.967 3.235 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.388 16.376 2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.059 16.290 3.202 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.840 17.341 3.610 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.324 17.951 4.243 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.123 16.334 5.668 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.450 16.603 6.114 1.00 0.00 H new ATOM 251 N GLY A 19 2.766 14.429 1.403 1.00 0.00 N ATOM 252 CA GLY A 19 3.910 14.074 0.581 1.00 0.00 C ATOM 253 C GLY A 19 4.067 12.574 0.419 1.00 0.00 C ATOM 254 O GLY A 19 4.136 11.844 1.405 1.00 0.00 O ATOM 0 H GLY A 19 1.947 14.743 0.882 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.803 14.533 -0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.816 14.485 1.028 1.00 0.00 H new ATOM 258 N GLU A 20 4.125 12.112 -0.828 1.00 0.00 N ATOM 259 CA GLU A 20 4.277 10.686 -1.112 1.00 0.00 C ATOM 260 C GLU A 20 3.207 9.868 -0.393 1.00 0.00 C ATOM 261 O GLU A 20 2.407 10.411 0.369 1.00 0.00 O ATOM 262 CB GLU A 20 5.668 10.207 -0.692 1.00 0.00 C ATOM 263 CG GLU A 20 6.797 11.069 -1.230 1.00 0.00 C ATOM 264 CD GLU A 20 8.042 11.005 -0.368 1.00 0.00 C ATOM 265 OE1 GLU A 20 7.905 10.821 0.860 1.00 0.00 O ATOM 266 OE2 GLU A 20 9.154 11.140 -0.920 1.00 0.00 O ATOM 0 H GLU A 20 4.069 12.703 -1.657 1.00 0.00 H new ATOM 0 HA GLU A 20 4.158 10.541 -2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.723 10.189 0.396 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.809 9.182 -1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.044 10.748 -2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.459 12.103 -1.297 1.00 0.00 H new ATOM 273 N ASN A 21 3.191 8.560 -0.639 1.00 0.00 N ATOM 274 CA ASN A 21 2.214 7.685 -0.013 1.00 0.00 C ATOM 275 C ASN A 21 2.303 7.747 1.509 1.00 0.00 C ATOM 276 O ASN A 21 1.316 7.501 2.203 1.00 0.00 O ATOM 277 CB ASN A 21 2.410 6.244 -0.487 1.00 0.00 C ATOM 278 CG ASN A 21 1.379 5.298 0.098 1.00 0.00 C ATOM 279 OD1 ASN A 21 1.580 4.728 1.170 1.00 0.00 O ATOM 280 ND2 ASN A 21 0.267 5.130 -0.604 1.00 0.00 N ATOM 0 H ASN A 21 3.843 8.088 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 21 1.223 8.030 -0.309 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.353 6.211 -1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.408 5.906 -0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.464 4.508 -0.260 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.143 5.623 -1.488 1.00 0.00 H new ATOM 287 N LEU A 22 3.487 8.066 2.024 1.00 0.00 N ATOM 288 CA LEU A 22 3.693 8.141 3.467 1.00 0.00 C ATOM 289 C LEU A 22 3.471 6.768 4.089 1.00 0.00 C ATOM 290 O LEU A 22 4.425 6.043 4.368 1.00 0.00 O ATOM 291 CB LEU A 22 2.748 9.178 4.089 1.00 0.00 C ATOM 292 CG LEU A 22 3.409 10.466 4.608 1.00 0.00 C ATOM 293 CD1 LEU A 22 3.718 10.348 6.093 1.00 0.00 C ATOM 294 CD2 LEU A 22 4.672 10.803 3.825 1.00 0.00 C ATOM 0 H LEU A 22 4.315 8.276 1.467 1.00 0.00 H new ATOM 0 HA LEU A 22 4.718 8.455 3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.000 9.451 3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.217 8.707 4.916 1.00 0.00 H new ATOM 0 HG LEU A 22 2.701 11.282 4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.185 11.269 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.793 10.179 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.397 9.512 6.258 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.111 11.719 4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.388 9.987 3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.421 10.945 2.774 1.00 0.00 H new ATOM 306 N CYS A 23 2.211 6.397 4.275 1.00 0.00 N ATOM 307 CA CYS A 23 1.880 5.091 4.830 1.00 0.00 C ATOM 308 C CYS A 23 2.119 4.009 3.785 1.00 0.00 C ATOM 309 O CYS A 23 1.220 3.243 3.448 1.00 0.00 O ATOM 310 CB CYS A 23 0.425 5.054 5.268 1.00 0.00 C ATOM 311 SG CYS A 23 0.127 5.679 6.954 1.00 0.00 S ATOM 0 H CYS A 23 1.404 6.979 4.051 1.00 0.00 H new ATOM 0 HA CYS A 23 2.517 4.911 5.696 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.167 5.641 4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.066 4.027 5.206 1.00 0.00 H new ATOM 316 N TYR A 24 3.334 3.971 3.266 1.00 0.00 N ATOM 317 CA TYR A 24 3.717 3.008 2.237 1.00 0.00 C ATOM 318 C TYR A 24 3.207 1.606 2.553 1.00 0.00 C ATOM 319 O TYR A 24 3.089 1.222 3.716 1.00 0.00 O ATOM 320 CB TYR A 24 5.238 2.990 2.063 1.00 0.00 C ATOM 321 CG TYR A 24 6.013 2.811 3.351 1.00 0.00 C ATOM 322 CD1 TYR A 24 6.214 1.548 3.891 1.00 0.00 C ATOM 323 CD2 TYR A 24 6.554 3.904 4.017 1.00 0.00 C ATOM 324 CE1 TYR A 24 6.933 1.378 5.060 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.273 3.742 5.187 1.00 0.00 C ATOM 326 CZ TYR A 24 7.461 2.477 5.704 1.00 0.00 C ATOM 327 OH TYR A 24 8.177 2.312 6.867 1.00 0.00 O ATOM 0 H TYR A 24 4.085 4.604 3.542 1.00 0.00 H new ATOM 0 HA TYR A 24 3.253 3.326 1.303 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.504 2.184 1.379 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.549 3.923 1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.802 0.684 3.390 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.411 4.896 3.614 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.080 0.388 5.467 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.685 4.602 5.694 1.00 0.00 H new ATOM 0 HH TYR A 24 8.480 3.186 7.192 1.00 0.00 H new ATOM 337 N ARG A 25 2.907 0.850 1.502 1.00 0.00 N ATOM 338 CA ARG A 25 2.410 -0.515 1.652 1.00 0.00 C ATOM 339 C ARG A 25 3.338 -1.496 0.941 1.00 0.00 C ATOM 340 O ARG A 25 2.892 -2.369 0.196 1.00 0.00 O ATOM 341 CB ARG A 25 0.974 -0.655 1.111 1.00 0.00 C ATOM 342 CG ARG A 25 0.368 0.634 0.569 1.00 0.00 C ATOM 343 CD ARG A 25 -0.408 1.382 1.636 1.00 0.00 C ATOM 344 NE ARG A 25 -1.109 2.531 1.076 1.00 0.00 N ATOM 345 CZ ARG A 25 -1.496 3.592 1.777 1.00 0.00 C ATOM 346 NH1 ARG A 25 -1.247 3.669 3.076 1.00 0.00 N ATOM 347 NH2 ARG A 25 -2.133 4.580 1.167 1.00 0.00 N ATOM 0 H ARG A 25 2.999 1.160 0.534 1.00 0.00 H new ATOM 0 HA ARG A 25 2.391 -0.748 2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.970 -1.403 0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.335 -1.033 1.909 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.161 1.273 0.180 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.293 0.402 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.126 0.709 2.105 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.274 1.716 2.418 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.317 2.520 0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.754 2.910 3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.548 4.487 3.605 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.323 4.523 0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.433 5.398 1.698 1.00 0.00 H new ATOM 361 N LYS A 26 4.635 -1.337 1.178 1.00 0.00 N ATOM 362 CA LYS A 26 5.645 -2.197 0.565 1.00 0.00 C ATOM 363 C LYS A 26 5.287 -3.664 0.731 1.00 0.00 C ATOM 364 O LYS A 26 4.674 -4.041 1.726 1.00 0.00 O ATOM 365 CB LYS A 26 7.019 -1.924 1.184 1.00 0.00 C ATOM 366 CG LYS A 26 8.106 -2.876 0.706 1.00 0.00 C ATOM 367 CD LYS A 26 9.421 -2.150 0.470 1.00 0.00 C ATOM 368 CE LYS A 26 9.918 -1.463 1.733 1.00 0.00 C ATOM 369 NZ LYS A 26 11.191 -2.060 2.226 1.00 0.00 N ATOM 0 H LYS A 26 5.015 -0.617 1.793 1.00 0.00 H new ATOM 0 HA LYS A 26 5.679 -1.970 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.316 -0.901 0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.939 -1.993 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.252 -3.663 1.445 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.786 -3.360 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.171 -2.860 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 26 9.292 -1.410 -0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.068 -0.402 1.534 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.157 -1.537 2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.452 -1.622 3.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 11.065 -3.084 2.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.946 -1.892 1.530 1.00 0.00 H new ATOM 383 N MET A 27 5.659 -4.507 -0.236 1.00 0.00 N ATOM 384 CA MET A 27 5.330 -5.927 -0.104 1.00 0.00 C ATOM 385 C MET A 27 6.010 -6.518 1.124 1.00 0.00 C ATOM 386 O MET A 27 5.394 -6.662 2.179 1.00 0.00 O ATOM 387 CB MET A 27 5.726 -6.729 -1.345 1.00 0.00 C ATOM 388 CG MET A 27 5.046 -6.264 -2.613 1.00 0.00 C ATOM 389 SD MET A 27 4.658 -7.621 -3.735 1.00 0.00 S ATOM 390 CE MET A 27 6.174 -8.573 -3.656 1.00 0.00 C ATOM 0 H MET A 27 6.165 -4.247 -1.082 1.00 0.00 H new ATOM 0 HA MET A 27 4.248 -5.994 0.007 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.806 -6.665 -1.478 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.487 -7.779 -1.179 1.00 0.00 H new ATOM 0 HG2 MET A 27 4.127 -5.738 -2.355 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.690 -5.549 -3.124 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.295 -9.142 -4.578 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.021 -7.898 -3.532 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.129 -9.259 -2.810 1.00 0.00 H new ATOM 400 N TRP A 28 7.286 -6.852 0.981 1.00 0.00 N ATOM 401 CA TRP A 28 8.056 -7.424 2.081 1.00 0.00 C ATOM 402 C TRP A 28 7.392 -8.690 2.615 1.00 0.00 C ATOM 403 O TRP A 28 6.245 -8.990 2.282 1.00 0.00 O ATOM 404 CB TRP A 28 8.203 -6.398 3.207 1.00 0.00 C ATOM 405 CG TRP A 28 9.292 -6.731 4.179 1.00 0.00 C ATOM 406 CD1 TRP A 28 9.141 -7.224 5.443 1.00 0.00 C ATOM 407 CD2 TRP A 28 10.703 -6.592 3.968 1.00 0.00 C ATOM 408 NE1 TRP A 28 10.371 -7.402 6.030 1.00 0.00 N ATOM 409 CE2 TRP A 28 11.345 -7.020 5.145 1.00 0.00 C ATOM 410 CE3 TRP A 28 11.484 -6.148 2.897 1.00 0.00 C ATOM 411 CZ2 TRP A 28 12.731 -7.017 5.280 1.00 0.00 C ATOM 412 CZ3 TRP A 28 12.859 -6.145 3.033 1.00 0.00 C ATOM 413 CH2 TRP A 28 13.470 -6.579 4.216 1.00 0.00 C ATOM 0 H TRP A 28 7.811 -6.737 0.114 1.00 0.00 H new ATOM 0 HA TRP A 28 9.043 -7.689 1.703 1.00 0.00 H new ATOM 0 HB2 TRP A 28 8.402 -5.419 2.772 1.00 0.00 H new ATOM 0 HB3 TRP A 28 7.258 -6.322 3.744 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.193 -7.442 5.913 1.00 0.00 H new ATOM 0 HE1 TRP A 28 10.533 -7.760 6.971 1.00 0.00 H new ATOM 0 HE3 TRP A 28 11.021 -5.814 1.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.205 -7.349 6.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 13.473 -5.802 2.213 1.00 0.00 H new ATOM 0 HH2 TRP A 28 14.547 -6.568 4.290 1.00 0.00 H new ATOM 424 N CYS A 29 8.119 -9.428 3.449 1.00 0.00 N ATOM 425 CA CYS A 29 7.598 -10.661 4.032 1.00 0.00 C ATOM 426 C CYS A 29 8.008 -10.787 5.497 1.00 0.00 C ATOM 427 O CYS A 29 7.192 -11.130 6.353 1.00 0.00 O ATOM 428 CB CYS A 29 8.093 -11.874 3.240 1.00 0.00 C ATOM 429 SG CYS A 29 6.764 -12.819 2.425 1.00 0.00 S ATOM 0 H CYS A 29 9.069 -9.194 3.736 1.00 0.00 H new ATOM 0 HA CYS A 29 6.510 -10.626 3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.802 -11.537 2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.637 -12.537 3.913 1.00 0.00 H new ATOM 434 N ASP A 30 9.277 -10.503 5.780 1.00 0.00 N ATOM 435 CA ASP A 30 9.800 -10.579 7.141 1.00 0.00 C ATOM 436 C ASP A 30 9.902 -12.027 7.613 1.00 0.00 C ATOM 437 O ASP A 30 9.017 -12.530 8.303 1.00 0.00 O ATOM 438 CB ASP A 30 8.913 -9.782 8.102 1.00 0.00 C ATOM 439 CG ASP A 30 9.588 -9.529 9.436 1.00 0.00 C ATOM 440 OD1 ASP A 30 10.808 -9.262 9.443 1.00 0.00 O ATOM 441 OD2 ASP A 30 8.897 -9.600 10.474 1.00 0.00 O ATOM 0 H ASP A 30 9.964 -10.217 5.082 1.00 0.00 H new ATOM 0 HA ASP A 30 10.801 -10.147 7.136 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.651 -8.828 7.644 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.981 -10.324 8.266 1.00 0.00 H new ATOM 446 N ALA A 31 10.995 -12.688 7.237 1.00 0.00 N ATOM 447 CA ALA A 31 11.225 -14.076 7.623 1.00 0.00 C ATOM 448 C ALA A 31 10.109 -14.986 7.115 1.00 0.00 C ATOM 449 O ALA A 31 10.242 -15.619 6.068 1.00 0.00 O ATOM 450 CB ALA A 31 11.360 -14.187 9.135 1.00 0.00 C ATOM 0 H ALA A 31 11.736 -12.283 6.665 1.00 0.00 H new ATOM 0 HA ALA A 31 12.156 -14.405 7.162 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.531 -15.228 9.410 1.00 0.00 H new ATOM 0 HB2 ALA A 31 12.201 -13.580 9.471 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.445 -13.833 9.609 1.00 0.00 H new ATOM 456 N PHE A 32 9.010 -15.051 7.862 1.00 0.00 N ATOM 457 CA PHE A 32 7.877 -15.885 7.484 1.00 0.00 C ATOM 458 C PHE A 32 6.889 -15.105 6.624 1.00 0.00 C ATOM 459 O PHE A 32 6.750 -13.891 6.767 1.00 0.00 O ATOM 460 CB PHE A 32 7.170 -16.419 8.733 1.00 0.00 C ATOM 461 CG PHE A 32 8.113 -16.950 9.775 1.00 0.00 C ATOM 462 CD1 PHE A 32 8.839 -18.108 9.546 1.00 0.00 C ATOM 463 CD2 PHE A 32 8.274 -16.290 10.982 1.00 0.00 C ATOM 464 CE1 PHE A 32 9.707 -18.599 10.504 1.00 0.00 C ATOM 465 CE2 PHE A 32 9.141 -16.776 11.944 1.00 0.00 C ATOM 466 CZ PHE A 32 9.858 -17.931 11.703 1.00 0.00 C ATOM 0 H PHE A 32 8.882 -14.535 8.733 1.00 0.00 H new ATOM 0 HA PHE A 32 8.256 -16.724 6.901 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.570 -15.621 9.170 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.481 -17.211 8.440 1.00 0.00 H new ATOM 0 HD1 PHE A 32 8.726 -18.633 8.609 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.716 -15.385 11.174 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.266 -19.504 10.315 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.257 -16.253 12.882 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.537 -18.312 12.452 1.00 0.00 H new ATOM 476 N CYS A 33 6.204 -15.813 5.731 1.00 0.00 N ATOM 477 CA CYS A 33 5.227 -15.186 4.848 1.00 0.00 C ATOM 478 C CYS A 33 3.818 -15.695 5.149 1.00 0.00 C ATOM 479 O CYS A 33 3.064 -15.053 5.882 1.00 0.00 O ATOM 480 CB CYS A 33 5.589 -15.450 3.384 1.00 0.00 C ATOM 481 SG CYS A 33 7.195 -14.750 2.880 1.00 0.00 S ATOM 0 H CYS A 33 6.307 -16.819 5.600 1.00 0.00 H new ATOM 0 HA CYS A 33 5.245 -14.111 5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.603 -16.526 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.808 -15.036 2.747 1.00 0.00 H new ATOM 486 N SER A 34 3.466 -16.852 4.586 1.00 0.00 N ATOM 487 CA SER A 34 2.146 -17.444 4.799 1.00 0.00 C ATOM 488 C SER A 34 1.045 -16.393 4.685 1.00 0.00 C ATOM 489 O SER A 34 0.007 -16.494 5.338 1.00 0.00 O ATOM 490 CB SER A 34 2.083 -18.116 6.171 1.00 0.00 C ATOM 491 OG SER A 34 2.589 -19.439 6.116 1.00 0.00 O ATOM 0 H SER A 34 4.078 -17.397 3.979 1.00 0.00 H new ATOM 0 HA SER A 34 1.985 -18.193 4.024 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.658 -17.533 6.891 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.052 -18.132 6.524 1.00 0.00 H new ATOM 0 HG SER A 34 2.539 -19.846 7.006 1.00 0.00 H new ATOM 497 N SER A 35 1.283 -15.383 3.855 1.00 0.00 N ATOM 498 CA SER A 35 0.316 -14.310 3.660 1.00 0.00 C ATOM 499 C SER A 35 -0.063 -14.179 2.189 1.00 0.00 C ATOM 500 O SER A 35 0.783 -13.894 1.342 1.00 0.00 O ATOM 501 CB SER A 35 0.890 -12.987 4.169 1.00 0.00 C ATOM 502 OG SER A 35 -0.077 -11.953 4.103 1.00 0.00 O ATOM 0 H SER A 35 2.138 -15.285 3.307 1.00 0.00 H new ATOM 0 HA SER A 35 -0.583 -14.554 4.227 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.230 -13.106 5.198 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.762 -12.713 3.575 1.00 0.00 H new ATOM 0 HG SER A 35 0.314 -11.118 4.435 1.00 0.00 H new ATOM 508 N ARG A 36 -1.342 -14.385 1.892 1.00 0.00 N ATOM 509 CA ARG A 36 -1.832 -14.285 0.522 1.00 0.00 C ATOM 510 C ARG A 36 -1.575 -12.891 -0.041 1.00 0.00 C ATOM 511 O ARG A 36 -1.371 -12.723 -1.242 1.00 0.00 O ATOM 512 CB ARG A 36 -3.327 -14.607 0.466 1.00 0.00 C ATOM 513 CG ARG A 36 -3.630 -16.093 0.553 1.00 0.00 C ATOM 514 CD ARG A 36 -5.098 -16.345 0.860 1.00 0.00 C ATOM 515 NE ARG A 36 -5.500 -17.710 0.528 1.00 0.00 N ATOM 516 CZ ARG A 36 -5.140 -18.781 1.232 1.00 0.00 C ATOM 517 NH1 ARG A 36 -4.374 -18.649 2.308 1.00 0.00 N ATOM 518 NH2 ARG A 36 -5.549 -19.986 0.860 1.00 0.00 N ATOM 0 H ARG A 36 -2.057 -14.622 2.580 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.293 -15.010 -0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.832 -14.093 1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.741 -14.214 -0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.366 -16.575 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.012 -16.547 1.328 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.284 -16.159 1.918 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.712 -15.640 0.300 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.091 -17.851 -0.291 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.058 -17.724 2.599 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.101 -19.473 2.844 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.139 -20.092 0.035 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.274 -20.807 1.399 1.00 0.00 H new ATOM 532 N GLY A 37 -1.580 -11.895 0.840 1.00 0.00 N ATOM 533 CA GLY A 37 -1.341 -10.528 0.416 1.00 0.00 C ATOM 534 C GLY A 37 0.127 -10.264 0.144 1.00 0.00 C ATOM 535 O GLY A 37 0.841 -9.746 1.003 1.00 0.00 O ATOM 0 H GLY A 37 -1.745 -12.011 1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.919 -10.322 -0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.696 -9.843 1.186 1.00 0.00 H new ATOM 539 N LYS A 38 0.576 -10.629 -1.052 1.00 0.00 N ATOM 540 CA LYS A 38 1.971 -10.437 -1.445 1.00 0.00 C ATOM 541 C LYS A 38 2.461 -9.034 -1.094 1.00 0.00 C ATOM 542 O LYS A 38 3.591 -8.858 -0.639 1.00 0.00 O ATOM 543 CB LYS A 38 2.133 -10.683 -2.945 1.00 0.00 C ATOM 544 CG LYS A 38 1.113 -9.940 -3.794 1.00 0.00 C ATOM 545 CD LYS A 38 0.610 -10.800 -4.942 1.00 0.00 C ATOM 546 CE LYS A 38 1.391 -10.535 -6.220 1.00 0.00 C ATOM 547 NZ LYS A 38 0.683 -11.057 -7.421 1.00 0.00 N ATOM 0 H LYS A 38 -0.006 -11.061 -1.769 1.00 0.00 H new ATOM 0 HA LYS A 38 2.576 -11.155 -0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.136 -10.382 -3.249 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.048 -11.752 -3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.272 -9.636 -3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.562 -9.029 -4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.695 -11.853 -4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.448 -10.599 -5.112 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.552 -9.463 -6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.374 -11.000 -6.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.248 -10.857 -8.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.551 -12.084 -7.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.245 -10.595 -7.505 1.00 0.00 H new ATOM 627 N GLY A 43 3.471 1.899 6.796 1.00 0.00 N ATOM 628 CA GLY A 43 4.550 2.840 7.026 1.00 0.00 C ATOM 629 C GLY A 43 4.036 4.214 7.410 1.00 0.00 C ATOM 630 O GLY A 43 3.054 4.331 8.143 1.00 0.00 O ATOM 0 HA2 GLY A 43 5.198 2.462 7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.159 2.920 6.126 1.00 0.00 H new ATOM 634 N CYS A 44 4.696 5.256 6.908 1.00 0.00 N ATOM 635 CA CYS A 44 4.295 6.636 7.196 1.00 0.00 C ATOM 636 C CYS A 44 5.358 7.643 6.756 1.00 0.00 C ATOM 637 O CYS A 44 5.486 8.717 7.342 1.00 0.00 O ATOM 638 CB CYS A 44 4.015 6.812 8.687 1.00 0.00 C ATOM 639 SG CYS A 44 2.265 7.150 9.077 1.00 0.00 S ATOM 0 H CYS A 44 5.511 5.173 6.300 1.00 0.00 H new ATOM 0 HA CYS A 44 3.386 6.830 6.627 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.327 5.910 9.214 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.626 7.631 9.067 1.00 0.00 H new ATOM 0 HG CYS A 44 1.530 6.890 8.037 1.00 0.00 H new ATOM 644 N ALA A 45 6.113 7.295 5.725 1.00 0.00 N ATOM 645 CA ALA A 45 7.159 8.178 5.214 1.00 0.00 C ATOM 646 C ALA A 45 7.557 7.818 3.793 1.00 0.00 C ATOM 647 O ALA A 45 8.635 8.197 3.340 1.00 0.00 O ATOM 648 CB ALA A 45 8.375 8.136 6.127 1.00 0.00 C ATOM 0 H ALA A 45 6.024 6.411 5.225 1.00 0.00 H new ATOM 0 HA ALA A 45 6.756 9.191 5.197 1.00 0.00 H new ATOM 0 HB1 ALA A 45 9.147 8.798 5.735 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.090 8.462 7.127 1.00 0.00 H new ATOM 0 HB3 ALA A 45 8.760 7.117 6.174 1.00 0.00 H new ATOM 654 N ALA A 46 6.690 7.088 3.094 1.00 0.00 N ATOM 655 CA ALA A 46 6.973 6.675 1.726 1.00 0.00 C ATOM 656 C ALA A 46 8.178 5.765 1.705 1.00 0.00 C ATOM 657 O ALA A 46 8.074 4.592 1.349 1.00 0.00 O ATOM 658 CB ALA A 46 7.187 7.882 0.825 1.00 0.00 C ATOM 0 H ALA A 46 5.789 6.772 3.453 1.00 0.00 H new ATOM 0 HA ALA A 46 6.113 6.127 1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.397 7.545 -0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.289 8.500 0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.029 8.467 1.194 1.00 0.00 H new ATOM 664 N THR A 47 9.311 6.295 2.132 1.00 0.00 N ATOM 665 CA THR A 47 10.520 5.502 2.205 1.00 0.00 C ATOM 666 C THR A 47 10.872 4.889 0.840 1.00 0.00 C ATOM 667 O THR A 47 11.642 5.469 0.075 1.00 0.00 O ATOM 668 CB THR A 47 10.294 4.426 3.262 1.00 0.00 C ATOM 669 OG1 THR A 47 10.110 5.019 4.536 1.00 0.00 O ATOM 670 CG2 THR A 47 11.424 3.433 3.387 1.00 0.00 C ATOM 0 H THR A 47 9.417 7.264 2.431 1.00 0.00 H new ATOM 0 HA THR A 47 11.369 6.128 2.481 1.00 0.00 H new ATOM 0 HB THR A 47 9.407 3.887 2.928 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.335 4.612 4.977 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.183 2.703 4.160 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.565 2.921 2.435 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.341 3.957 3.656 1.00 0.00 H new ATOM 678 N CYS A 48 10.299 3.722 0.536 1.00 0.00 N ATOM 679 CA CYS A 48 10.550 3.048 -0.741 1.00 0.00 C ATOM 680 C CYS A 48 12.050 2.835 -0.977 1.00 0.00 C ATOM 681 O CYS A 48 12.616 3.367 -1.932 1.00 0.00 O ATOM 682 CB CYS A 48 9.949 3.868 -1.888 1.00 0.00 C ATOM 683 SG CYS A 48 8.258 4.475 -1.566 1.00 0.00 S ATOM 0 H CYS A 48 9.659 3.225 1.155 1.00 0.00 H new ATOM 0 HA CYS A 48 10.075 2.068 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.597 4.721 -2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.938 3.257 -2.790 1.00 0.00 H new ATOM 688 N PRO A 49 12.723 2.076 -0.090 1.00 0.00 N ATOM 689 CA PRO A 49 14.154 1.818 -0.173 1.00 0.00 C ATOM 690 C PRO A 49 14.514 0.419 -0.678 1.00 0.00 C ATOM 691 O PRO A 49 15.688 0.124 -0.902 1.00 0.00 O ATOM 692 CB PRO A 49 14.536 1.939 1.295 1.00 0.00 C ATOM 693 CG PRO A 49 13.371 1.337 2.030 1.00 0.00 C ATOM 694 CD PRO A 49 12.167 1.434 1.109 1.00 0.00 C ATOM 0 HA PRO A 49 14.657 2.484 -0.874 1.00 0.00 H new ATOM 0 HB2 PRO A 49 15.462 1.406 1.511 1.00 0.00 H new ATOM 0 HB3 PRO A 49 14.693 2.979 1.581 1.00 0.00 H new ATOM 0 HG2 PRO A 49 13.574 0.298 2.291 1.00 0.00 H new ATOM 0 HG3 PRO A 49 13.187 1.870 2.963 1.00 0.00 H new ATOM 0 HD2 PRO A 49 11.749 0.452 0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.367 2.028 1.551 1.00 0.00 H new ATOM 702 N SER A 50 13.520 -0.452 -0.825 1.00 0.00 N ATOM 703 CA SER A 50 13.774 -1.821 -1.266 1.00 0.00 C ATOM 704 C SER A 50 13.375 -2.042 -2.730 1.00 0.00 C ATOM 705 O SER A 50 13.931 -1.411 -3.628 1.00 0.00 O ATOM 706 CB SER A 50 13.047 -2.805 -0.344 1.00 0.00 C ATOM 707 OG SER A 50 13.449 -2.636 1.004 1.00 0.00 O ATOM 0 H SER A 50 12.539 -0.238 -0.647 1.00 0.00 H new ATOM 0 HA SER A 50 14.848 -1.999 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.970 -2.657 -0.426 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.254 -3.827 -0.663 1.00 0.00 H new ATOM 0 HG SER A 50 13.234 -3.445 1.513 1.00 0.00 H new ATOM 713 N LYS A 51 12.430 -2.957 -2.972 1.00 0.00 N ATOM 714 CA LYS A 51 11.996 -3.268 -4.330 1.00 0.00 C ATOM 715 C LYS A 51 13.123 -3.978 -5.080 1.00 0.00 C ATOM 716 O LYS A 51 13.099 -5.198 -5.240 1.00 0.00 O ATOM 717 CB LYS A 51 11.583 -1.992 -5.074 1.00 0.00 C ATOM 718 CG LYS A 51 10.085 -1.878 -5.304 1.00 0.00 C ATOM 719 CD LYS A 51 9.695 -0.474 -5.736 1.00 0.00 C ATOM 720 CE LYS A 51 8.362 -0.468 -6.467 1.00 0.00 C ATOM 721 NZ LYS A 51 8.459 -1.109 -7.807 1.00 0.00 N ATOM 0 H LYS A 51 11.955 -3.491 -2.245 1.00 0.00 H new ATOM 0 HA LYS A 51 11.129 -3.926 -4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.922 -1.125 -4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.093 -1.962 -6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.777 -2.594 -6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.554 -2.139 -4.389 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.635 0.174 -4.861 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.469 -0.063 -6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.617 -0.992 -5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.015 0.559 -6.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.663 -0.798 -8.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.355 -0.835 -8.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.428 -2.143 -7.700 1.00 0.00 H new ATOM 735 N LYS A 52 14.119 -3.204 -5.520 1.00 0.00 N ATOM 736 CA LYS A 52 15.277 -3.751 -6.235 1.00 0.00 C ATOM 737 C LYS A 52 14.838 -4.740 -7.327 1.00 0.00 C ATOM 738 O LYS A 52 13.645 -4.863 -7.594 1.00 0.00 O ATOM 739 CB LYS A 52 16.233 -4.397 -5.219 1.00 0.00 C ATOM 740 CG LYS A 52 15.942 -5.859 -4.912 1.00 0.00 C ATOM 741 CD LYS A 52 16.963 -6.437 -3.944 1.00 0.00 C ATOM 742 CE LYS A 52 16.428 -6.467 -2.520 1.00 0.00 C ATOM 743 NZ LYS A 52 15.823 -5.166 -2.126 1.00 0.00 N ATOM 0 H LYS A 52 14.147 -2.192 -5.393 1.00 0.00 H new ATOM 0 HA LYS A 52 15.805 -2.946 -6.746 1.00 0.00 H new ATOM 0 HB2 LYS A 52 17.252 -4.315 -5.597 1.00 0.00 H new ATOM 0 HB3 LYS A 52 16.191 -3.829 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.943 -5.951 -4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 52 15.949 -6.435 -5.837 1.00 0.00 H new ATOM 0 HD2 LYS A 52 17.229 -7.447 -4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 52 17.876 -5.842 -3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.682 -7.256 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 52 17.238 -6.713 -1.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 15.625 -5.170 -1.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.484 -4.394 -2.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.936 -5.023 -2.650 1.00 0.00 H new ATOM 757 N PRO A 53 15.782 -5.452 -7.991 1.00 0.00 N ATOM 758 CA PRO A 53 15.441 -6.407 -9.052 1.00 0.00 C ATOM 759 C PRO A 53 14.176 -7.200 -8.739 1.00 0.00 C ATOM 760 O PRO A 53 13.372 -7.485 -9.626 1.00 0.00 O ATOM 761 CB PRO A 53 16.668 -7.309 -9.089 1.00 0.00 C ATOM 762 CG PRO A 53 17.792 -6.382 -8.779 1.00 0.00 C ATOM 763 CD PRO A 53 17.247 -5.386 -7.782 1.00 0.00 C ATOM 0 HA PRO A 53 15.222 -5.922 -10.003 1.00 0.00 H new ATOM 0 HB2 PRO A 53 16.597 -8.113 -8.356 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.792 -7.778 -10.065 1.00 0.00 H new ATOM 0 HG2 PRO A 53 18.642 -6.924 -8.364 1.00 0.00 H new ATOM 0 HG3 PRO A 53 18.143 -5.880 -9.680 1.00 0.00 H new ATOM 0 HD2 PRO A 53 17.519 -5.651 -6.760 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.633 -4.383 -7.964 1.00 0.00 H new ATOM 771 N TYR A 54 13.990 -7.518 -7.463 1.00 0.00 N ATOM 772 CA TYR A 54 12.806 -8.239 -7.019 1.00 0.00 C ATOM 773 C TYR A 54 11.748 -7.233 -6.577 1.00 0.00 C ATOM 774 O TYR A 54 11.172 -7.351 -5.496 1.00 0.00 O ATOM 775 CB TYR A 54 13.143 -9.188 -5.863 1.00 0.00 C ATOM 776 CG TYR A 54 14.563 -9.713 -5.888 1.00 0.00 C ATOM 777 CD1 TYR A 54 14.978 -10.601 -6.872 1.00 0.00 C ATOM 778 CD2 TYR A 54 15.486 -9.318 -4.928 1.00 0.00 C ATOM 779 CE1 TYR A 54 16.274 -11.083 -6.897 1.00 0.00 C ATOM 780 CE2 TYR A 54 16.783 -9.794 -4.947 1.00 0.00 C ATOM 781 CZ TYR A 54 17.172 -10.676 -5.932 1.00 0.00 C ATOM 782 OH TYR A 54 18.463 -11.152 -5.954 1.00 0.00 O ATOM 0 H TYR A 54 14.646 -7.287 -6.717 1.00 0.00 H new ATOM 0 HA TYR A 54 12.426 -8.839 -7.846 1.00 0.00 H new ATOM 0 HB2 TYR A 54 12.976 -8.668 -4.920 1.00 0.00 H new ATOM 0 HB3 TYR A 54 12.454 -10.033 -5.888 1.00 0.00 H new ATOM 0 HD1 TYR A 54 14.278 -10.920 -7.630 1.00 0.00 H new ATOM 0 HD2 TYR A 54 15.185 -8.628 -4.154 1.00 0.00 H new ATOM 0 HE1 TYR A 54 16.581 -11.774 -7.668 1.00 0.00 H new ATOM 0 HE2 TYR A 54 17.489 -9.476 -4.194 1.00 0.00 H new ATOM 0 HH TYR A 54 18.966 -10.767 -5.207 1.00 0.00 H new ATOM 838 N THR A 58 5.810 -0.092 -2.378 1.00 0.00 N ATOM 839 CA THR A 58 6.102 0.832 -1.283 1.00 0.00 C ATOM 840 C THR A 58 5.549 2.221 -1.582 1.00 0.00 C ATOM 841 O THR A 58 4.780 2.776 -0.796 1.00 0.00 O ATOM 842 CB THR A 58 7.611 0.917 -1.030 1.00 0.00 C ATOM 843 OG1 THR A 58 7.916 2.012 -0.186 1.00 0.00 O ATOM 844 CG2 THR A 58 8.429 1.064 -2.296 1.00 0.00 C ATOM 0 HA THR A 58 5.616 0.447 -0.386 1.00 0.00 H new ATOM 0 HB THR A 58 7.877 -0.030 -0.560 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.894 2.842 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 58 9.487 1.118 -2.041 1.00 0.00 H new ATOM 0 HG22 THR A 58 8.255 0.204 -2.943 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.134 1.975 -2.816 1.00 0.00 H new ATOM 852 N CYS A 59 5.939 2.776 -2.725 1.00 0.00 N ATOM 853 CA CYS A 59 5.476 4.097 -3.128 1.00 0.00 C ATOM 854 C CYS A 59 4.133 3.991 -3.846 1.00 0.00 C ATOM 855 O CYS A 59 3.873 3.012 -4.544 1.00 0.00 O ATOM 856 CB CYS A 59 6.506 4.767 -4.042 1.00 0.00 C ATOM 857 SG CYS A 59 7.836 5.657 -3.163 1.00 0.00 S ATOM 0 H CYS A 59 6.574 2.331 -3.387 1.00 0.00 H new ATOM 0 HA CYS A 59 5.351 4.707 -2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.956 4.006 -4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 59 5.989 5.468 -4.698 1.00 0.00 H new ATOM 862 N CYS A 60 3.279 4.993 -3.663 1.00 0.00 N ATOM 863 CA CYS A 60 1.972 4.995 -4.283 1.00 0.00 C ATOM 864 C CYS A 60 1.488 6.419 -4.516 1.00 0.00 C ATOM 865 O CYS A 60 2.246 7.380 -4.375 1.00 0.00 O ATOM 866 CB CYS A 60 0.990 4.233 -3.394 1.00 0.00 C ATOM 867 SG CYS A 60 0.835 2.459 -3.801 1.00 0.00 S ATOM 0 H CYS A 60 3.475 5.812 -3.088 1.00 0.00 H new ATOM 0 HA CYS A 60 2.037 4.502 -5.253 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.307 4.330 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.008 4.700 -3.473 1.00 0.00 H new ATOM 872 N SER A 61 0.224 6.538 -4.870 1.00 0.00 N ATOM 873 CA SER A 61 -0.395 7.835 -5.127 1.00 0.00 C ATOM 874 C SER A 61 -0.912 8.465 -3.834 1.00 0.00 C ATOM 875 O SER A 61 -1.612 9.477 -3.865 1.00 0.00 O ATOM 876 CB SER A 61 -1.542 7.684 -6.128 1.00 0.00 C ATOM 877 OG SER A 61 -2.332 8.859 -6.179 1.00 0.00 O ATOM 0 H SER A 61 -0.406 5.745 -4.989 1.00 0.00 H new ATOM 0 HA SER A 61 0.365 8.493 -5.548 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.139 7.470 -7.118 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.165 6.835 -5.847 1.00 0.00 H new ATOM 0 HG SER A 61 -2.774 8.994 -5.315 1.00 0.00 H new ATOM 883 N THR A 62 -0.557 7.860 -2.700 1.00 0.00 N ATOM 884 CA THR A 62 -0.976 8.355 -1.387 1.00 0.00 C ATOM 885 C THR A 62 -2.411 7.945 -1.059 1.00 0.00 C ATOM 886 O THR A 62 -2.982 8.397 -0.067 1.00 0.00 O ATOM 887 CB THR A 62 -0.822 9.878 -1.314 1.00 0.00 C ATOM 888 OG1 THR A 62 0.338 10.297 -2.008 1.00 0.00 O ATOM 889 CG2 THR A 62 -0.723 10.404 0.101 1.00 0.00 C ATOM 0 H THR A 62 0.023 7.022 -2.664 1.00 0.00 H new ATOM 0 HA THR A 62 -0.326 7.899 -0.640 1.00 0.00 H new ATOM 0 HB THR A 62 -1.726 10.281 -1.771 1.00 0.00 H new ATOM 0 HG1 THR A 62 0.419 11.272 -1.952 1.00 0.00 H new ATOM 0 HG21 THR A 62 -0.616 11.488 0.079 1.00 0.00 H new ATOM 0 HG22 THR A 62 -1.626 10.140 0.651 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.144 9.963 0.593 1.00 0.00 H new ATOM 897 N ASP A 63 -2.980 7.073 -1.883 1.00 0.00 N ATOM 898 CA ASP A 63 -4.339 6.588 -1.669 1.00 0.00 C ATOM 899 C ASP A 63 -4.355 5.067 -1.666 1.00 0.00 C ATOM 900 O ASP A 63 -4.171 4.450 -2.711 1.00 0.00 O ATOM 901 CB ASP A 63 -5.275 7.122 -2.759 1.00 0.00 C ATOM 902 CG ASP A 63 -4.644 7.086 -4.138 1.00 0.00 C ATOM 903 OD1 ASP A 63 -3.606 7.754 -4.332 1.00 0.00 O ATOM 904 OD2 ASP A 63 -5.187 6.391 -5.021 1.00 0.00 O ATOM 0 H ASP A 63 -2.520 6.686 -2.707 1.00 0.00 H new ATOM 0 HA ASP A 63 -4.690 6.949 -0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.191 6.532 -2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -5.558 8.147 -2.520 1.00 0.00 H new ATOM 909 N LYS A 64 -4.554 4.469 -0.477 1.00 0.00 N ATOM 910 CA LYS A 64 -4.568 3.006 -0.321 1.00 0.00 C ATOM 911 C LYS A 64 -3.587 2.396 -1.281 1.00 0.00 C ATOM 912 O LYS A 64 -2.409 2.242 -0.970 1.00 0.00 O ATOM 913 CB LYS A 64 -5.956 2.401 -0.559 1.00 0.00 C ATOM 914 CG LYS A 64 -6.838 3.180 -1.523 1.00 0.00 C ATOM 915 CD LYS A 64 -7.679 2.249 -2.380 1.00 0.00 C ATOM 916 CE LYS A 64 -8.536 3.023 -3.367 1.00 0.00 C ATOM 917 NZ LYS A 64 -9.048 2.155 -4.462 1.00 0.00 N ATOM 0 H LYS A 64 -4.708 4.981 0.392 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.290 2.785 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.834 1.387 -0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.471 2.322 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -7.490 3.849 -0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.216 3.805 -2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -7.027 1.564 -2.922 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -8.318 1.642 -1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -9.376 3.476 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.951 3.838 -3.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.759 2.676 -5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.261 1.879 -5.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.482 1.302 -4.055 1.00 0.00 H new ATOM 931 N CYS A 65 -4.059 2.114 -2.482 1.00 0.00 N ATOM 932 CA CYS A 65 -3.187 1.603 -3.499 1.00 0.00 C ATOM 933 C CYS A 65 -2.496 0.308 -3.064 1.00 0.00 C ATOM 934 O CYS A 65 -1.592 -0.178 -3.744 1.00 0.00 O ATOM 935 CB CYS A 65 -2.189 2.718 -3.760 1.00 0.00 C ATOM 936 SG CYS A 65 -0.849 2.331 -4.932 1.00 0.00 S ATOM 0 H CYS A 65 -5.032 2.232 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.736 1.334 -4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.733 3.585 -4.134 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -1.741 3.008 -2.809 1.00 0.00 H new ATOM 941 N ASN A 66 -2.924 -0.256 -1.930 1.00 0.00 N ATOM 942 CA ASN A 66 -2.327 -1.489 -1.443 1.00 0.00 C ATOM 943 C ASN A 66 -3.042 -2.749 -1.936 1.00 0.00 C ATOM 944 O ASN A 66 -2.468 -3.827 -1.833 1.00 0.00 O ATOM 945 CB ASN A 66 -2.307 -1.538 0.083 1.00 0.00 C ATOM 946 CG ASN A 66 -3.446 -0.761 0.711 1.00 0.00 C ATOM 947 OD1 ASN A 66 -3.408 0.467 0.786 1.00 0.00 O ATOM 948 ND2 ASN A 66 -4.471 -1.476 1.160 1.00 0.00 N ATOM 0 H ASN A 66 -3.670 0.120 -1.345 1.00 0.00 H new ATOM 0 HA ASN A 66 -1.314 -1.480 -1.844 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -2.359 -2.577 0.409 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -1.359 -1.138 0.442 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -5.270 -1.009 1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -4.459 -2.493 1.077 1.00 0.00 H new ATOM 955 N PRO A 67 -4.301 -2.661 -2.441 1.00 0.00 N ATOM 956 CA PRO A 67 -5.056 -3.831 -2.896 1.00 0.00 C ATOM 957 C PRO A 67 -4.194 -4.929 -3.511 1.00 0.00 C ATOM 958 O PRO A 67 -4.296 -5.222 -4.702 1.00 0.00 O ATOM 959 CB PRO A 67 -5.996 -3.222 -3.924 1.00 0.00 C ATOM 960 CG PRO A 67 -6.346 -1.902 -3.330 1.00 0.00 C ATOM 961 CD PRO A 67 -5.115 -1.432 -2.589 1.00 0.00 C ATOM 0 HA PRO A 67 -5.551 -4.345 -2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -5.513 -3.111 -4.895 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.880 -3.841 -4.077 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -6.629 -1.190 -4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -7.196 -1.993 -2.654 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -4.581 -0.663 -3.148 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -5.371 -1.002 -1.620 1.00 0.00 H new ATOM 969 N HIS A 68 -3.342 -5.526 -2.676 1.00 0.00 N ATOM 970 CA HIS A 68 -2.440 -6.600 -3.105 1.00 0.00 C ATOM 971 C HIS A 68 -3.078 -7.497 -4.174 1.00 0.00 C ATOM 972 O HIS A 68 -2.452 -7.792 -5.192 1.00 0.00 O ATOM 973 CB HIS A 68 -1.976 -7.469 -1.916 1.00 0.00 C ATOM 974 CG HIS A 68 -2.601 -7.137 -0.587 1.00 0.00 C ATOM 975 ND1 HIS A 68 -2.393 -5.943 0.075 1.00 0.00 N ATOM 976 CD2 HIS A 68 -3.419 -7.866 0.210 1.00 0.00 C ATOM 977 CE1 HIS A 68 -3.053 -5.955 1.219 1.00 0.00 C ATOM 978 NE2 HIS A 68 -3.684 -7.109 1.324 1.00 0.00 N ATOM 0 H HIS A 68 -3.257 -5.282 -1.689 1.00 0.00 H new ATOM 0 HA HIS A 68 -1.571 -6.106 -3.540 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -2.188 -8.513 -2.147 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -0.894 -7.377 -1.822 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -1.819 -5.172 -0.266 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -3.793 -8.859 0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.073 -5.156 1.945 1.00 0.00 H new ATOM 987 N PRO A 69 -4.330 -7.951 -3.960 1.00 0.00 N ATOM 988 CA PRO A 69 -5.025 -8.822 -4.917 1.00 0.00 C ATOM 989 C PRO A 69 -5.269 -8.133 -6.256 1.00 0.00 C ATOM 990 O PRO A 69 -5.811 -7.030 -6.309 1.00 0.00 O ATOM 991 CB PRO A 69 -6.360 -9.135 -4.229 1.00 0.00 C ATOM 992 CG PRO A 69 -6.145 -8.802 -2.792 1.00 0.00 C ATOM 993 CD PRO A 69 -5.162 -7.669 -2.781 1.00 0.00 C ATOM 0 HA PRO A 69 -4.437 -9.709 -5.152 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -7.171 -8.543 -4.654 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -6.632 -10.183 -4.354 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.080 -8.513 -2.313 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -5.758 -9.661 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.658 -6.702 -2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -4.573 -7.653 -1.864 1.00 0.00 H new ATOM 1001 N LYS A 70 -4.870 -8.797 -7.336 1.00 0.00 N ATOM 1002 CA LYS A 70 -5.049 -8.253 -8.678 1.00 0.00 C ATOM 1003 C LYS A 70 -6.429 -8.606 -9.222 1.00 0.00 C ATOM 1004 O LYS A 70 -6.722 -9.771 -9.494 1.00 0.00 O ATOM 1005 CB LYS A 70 -3.965 -8.785 -9.617 1.00 0.00 C ATOM 1006 CG LYS A 70 -2.569 -8.753 -9.017 1.00 0.00 C ATOM 1007 CD LYS A 70 -1.497 -8.804 -10.095 1.00 0.00 C ATOM 1008 CE LYS A 70 -1.360 -10.202 -10.677 1.00 0.00 C ATOM 1009 NZ LYS A 70 -2.161 -10.367 -11.921 1.00 0.00 N ATOM 0 H LYS A 70 -4.421 -9.712 -7.308 1.00 0.00 H new ATOM 0 HA LYS A 70 -4.965 -7.168 -8.620 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -4.208 -9.811 -9.895 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -3.970 -8.197 -10.534 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -2.447 -7.846 -8.424 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -2.444 -9.597 -8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.745 -8.100 -10.890 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -0.542 -8.488 -9.675 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.311 -10.405 -10.891 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -1.682 -10.936 -9.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -1.852 -11.225 -12.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.168 -10.452 -11.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.023 -9.539 -12.535 1.00 0.00 H new ATOM 1023 N GLN A 71 -7.276 -7.593 -9.377 1.00 0.00 N ATOM 1024 CA GLN A 71 -8.627 -7.799 -9.887 1.00 0.00 C ATOM 1025 C GLN A 71 -8.600 -8.454 -11.264 1.00 0.00 C ATOM 1026 O GLN A 71 -7.537 -8.623 -11.862 1.00 0.00 O ATOM 1027 CB GLN A 71 -9.375 -6.466 -9.959 1.00 0.00 C ATOM 1028 CG GLN A 71 -8.616 -5.382 -10.705 1.00 0.00 C ATOM 1029 CD GLN A 71 -9.536 -4.362 -11.346 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -10.547 -3.968 -10.763 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -9.190 -3.930 -12.553 1.00 0.00 N ATOM 0 H GLN A 71 -7.051 -6.623 -9.157 1.00 0.00 H new ATOM 0 HA GLN A 71 -9.148 -8.466 -9.200 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -10.337 -6.625 -10.446 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -9.583 -6.121 -8.946 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -7.942 -4.875 -10.015 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -7.997 -5.842 -11.475 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -8.343 -4.284 -12.998 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.771 -3.244 -13.035 1.00 0.00 H new