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 26 LYS NZ :NH3+ -146:sc= 0.388 (180deg=0) USER MOD Set 1.2: A 47 THR OG1 : rot -110:sc= 0.365 USER MOD Single : A 1 ILE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -21! C(o=-21!,f=-23!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0588 USER MOD Single : A 6 THR OG1 : rot -46:sc= 0.518 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0163 USER MOD Single : A 21 ASN : amide:sc= -0.23 K(o=-0.23,f=-3.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 35 SER OG : rot 70:sc= -0.921 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 180:sc= -2.54 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 154:sc= 0.0837 (180deg=-1.15!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -25:sc= 0.596 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 64 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0833) USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 HIS : no HD1:sc= -1.04 K(o=-1,f=-2.3!) USER MOD Single : A 70 LYS NZ :NH3+ 158:sc= -0.108 (180deg=-0.534) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.026 13.895 -4.174 1.00 0.00 N ATOM 2 CA ILE A 1 -5.150 12.757 -3.795 1.00 0.00 C ATOM 3 C ILE A 1 -4.274 13.118 -2.597 1.00 0.00 C ATOM 4 O ILE A 1 -3.813 14.252 -2.473 1.00 0.00 O ATOM 5 CB ILE A 1 -4.265 12.316 -4.989 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.931 10.822 -4.887 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.992 13.155 -5.077 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.866 10.490 -3.863 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.612 13.626 -4.990 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.641 14.141 -3.373 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.439 14.716 -4.425 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.794 11.923 -3.515 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.831 12.481 -5.906 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.840 10.275 -4.639 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.602 10.468 -5.864 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.394 12.820 -5.924 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.256 14.204 -5.211 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.416 13.040 -4.159 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.691 9.414 -3.856 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.941 11.006 -4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.198 10.810 -2.876 1.00 0.00 H new ATOM 22 N VAL A 2 -4.046 12.145 -1.723 1.00 0.00 N ATOM 23 CA VAL A 2 -3.220 12.358 -0.536 1.00 0.00 C ATOM 24 C VAL A 2 -2.627 11.031 -0.067 1.00 0.00 C ATOM 25 O VAL A 2 -1.751 10.483 -0.737 1.00 0.00 O ATOM 26 CB VAL A 2 -4.014 13.034 0.606 1.00 0.00 C ATOM 27 CG1 VAL A 2 -3.982 14.549 0.456 1.00 0.00 C ATOM 28 CG2 VAL A 2 -5.448 12.525 0.643 1.00 0.00 C ATOM 0 H VAL A 2 -4.420 11.200 -1.812 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.411 13.035 -0.810 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.539 12.774 1.552 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.546 15.007 1.269 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.949 14.896 0.490 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.428 14.830 -0.498 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.987 13.015 1.454 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.938 12.748 -0.305 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.447 11.447 0.806 1.00 0.00 H new ATOM 38 N CYS A 3 -3.104 10.483 1.058 1.00 0.00 N ATOM 39 CA CYS A 3 -2.590 9.205 1.521 1.00 0.00 C ATOM 40 C CYS A 3 -2.758 8.183 0.403 1.00 0.00 C ATOM 41 O CYS A 3 -1.863 8.018 -0.425 1.00 0.00 O ATOM 42 CB CYS A 3 -3.309 8.751 2.801 1.00 0.00 C ATOM 43 SG CYS A 3 -2.185 8.212 4.129 1.00 0.00 S ATOM 0 H CYS A 3 -3.827 10.898 1.646 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.533 9.303 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.925 9.571 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.984 7.931 2.555 1.00 0.00 H new ATOM 48 N HIS A 4 -3.921 7.535 0.357 1.00 0.00 N ATOM 49 CA HIS A 4 -4.230 6.561 -0.687 1.00 0.00 C ATOM 50 C HIS A 4 -5.408 5.675 -0.290 1.00 0.00 C ATOM 51 O HIS A 4 -6.319 5.447 -1.086 1.00 0.00 O ATOM 52 CB HIS A 4 -3.023 5.675 -0.995 1.00 0.00 C ATOM 53 CG HIS A 4 -2.594 4.872 0.179 1.00 0.00 C ATOM 54 ND1 HIS A 4 -1.670 5.327 1.075 1.00 0.00 N ATOM 55 CD2 HIS A 4 -3.037 3.690 0.658 1.00 0.00 C ATOM 56 CE1 HIS A 4 -1.567 4.472 2.072 1.00 0.00 C ATOM 57 NE2 HIS A 4 -2.391 3.463 1.847 1.00 0.00 N ATOM 0 H HIS A 4 -4.670 7.669 1.037 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.495 7.130 -1.578 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.268 5.005 -1.819 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.193 6.299 -1.327 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -1.141 6.195 0.986 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.765 3.043 0.192 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.918 4.578 2.929 1.00 0.00 H new ATOM 66 N THR A 5 -5.372 5.153 0.930 1.00 0.00 N ATOM 67 CA THR A 5 -6.426 4.267 1.403 1.00 0.00 C ATOM 68 C THR A 5 -7.545 5.041 2.096 1.00 0.00 C ATOM 69 O THR A 5 -7.742 6.226 1.833 1.00 0.00 O ATOM 70 CB THR A 5 -5.839 3.197 2.342 1.00 0.00 C ATOM 71 OG1 THR A 5 -6.578 1.987 2.235 1.00 0.00 O ATOM 72 CG2 THR A 5 -5.837 3.602 3.810 1.00 0.00 C ATOM 0 H THR A 5 -4.628 5.327 1.606 1.00 0.00 H new ATOM 0 HA THR A 5 -6.863 3.773 0.535 1.00 0.00 H new ATOM 0 HB THR A 5 -4.805 3.071 2.021 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.194 1.315 2.836 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.409 2.798 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.241 4.506 3.937 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.859 3.793 4.136 1.00 0.00 H new ATOM 80 N THR A 6 -8.264 4.333 2.980 1.00 0.00 N ATOM 81 CA THR A 6 -9.385 4.862 3.757 1.00 0.00 C ATOM 82 C THR A 6 -10.597 3.954 3.597 1.00 0.00 C ATOM 83 O THR A 6 -11.732 4.378 3.810 1.00 0.00 O ATOM 84 CB THR A 6 -9.757 6.282 3.335 1.00 0.00 C ATOM 85 OG1 THR A 6 -10.650 6.866 4.266 1.00 0.00 O ATOM 86 CG2 THR A 6 -10.403 6.349 1.973 1.00 0.00 C ATOM 0 H THR A 6 -8.073 3.350 3.176 1.00 0.00 H new ATOM 0 HA THR A 6 -9.073 4.894 4.801 1.00 0.00 H new ATOM 0 HB THR A 6 -8.815 6.829 3.299 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.362 6.228 4.481 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.642 7.385 1.734 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.716 5.953 1.225 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.318 5.757 1.975 1.00 0.00 H new ATOM 94 N ALA A 7 -10.349 2.703 3.206 1.00 0.00 N ATOM 95 CA ALA A 7 -11.431 1.743 2.999 1.00 0.00 C ATOM 96 C ALA A 7 -12.374 2.225 1.895 1.00 0.00 C ATOM 97 O ALA A 7 -12.334 1.732 0.768 1.00 0.00 O ATOM 98 CB ALA A 7 -12.197 1.520 4.295 1.00 0.00 C ATOM 0 H ALA A 7 -9.415 2.334 3.028 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.995 0.794 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -13.000 0.803 4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.520 1.133 5.056 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.621 2.465 4.634 1.00 0.00 H new ATOM 104 N THR A 8 -13.211 3.204 2.229 1.00 0.00 N ATOM 105 CA THR A 8 -14.159 3.781 1.280 1.00 0.00 C ATOM 106 C THR A 8 -14.392 5.252 1.610 1.00 0.00 C ATOM 107 O THR A 8 -15.366 5.605 2.274 1.00 0.00 O ATOM 108 CB THR A 8 -15.482 3.015 1.309 1.00 0.00 C ATOM 109 OG1 THR A 8 -15.265 1.631 1.101 1.00 0.00 O ATOM 110 CG2 THR A 8 -16.471 3.485 0.263 1.00 0.00 C ATOM 0 H THR A 8 -13.251 3.618 3.160 1.00 0.00 H new ATOM 0 HA THR A 8 -13.741 3.704 0.276 1.00 0.00 H new ATOM 0 HB THR A 8 -15.903 3.206 2.296 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.123 1.158 1.125 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.387 2.899 0.339 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.699 4.538 0.425 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.040 3.356 -0.730 1.00 0.00 H new ATOM 223 N PRO A 17 2.486 13.513 6.677 1.00 0.00 N ATOM 224 CA PRO A 17 3.027 14.727 6.056 1.00 0.00 C ATOM 225 C PRO A 17 2.594 14.875 4.595 1.00 0.00 C ATOM 226 O PRO A 17 2.056 13.939 4.004 1.00 0.00 O ATOM 227 CB PRO A 17 4.537 14.519 6.155 1.00 0.00 C ATOM 228 CG PRO A 17 4.717 13.685 7.375 1.00 0.00 C ATOM 229 CD PRO A 17 3.516 12.780 7.443 1.00 0.00 C ATOM 0 HA PRO A 17 2.674 15.635 6.544 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.928 14.017 5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.064 15.469 6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.639 13.106 7.319 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.786 14.308 8.266 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.724 11.804 7.004 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.202 12.606 8.472 1.00 0.00 H new ATOM 237 N PRO A 18 2.815 16.058 3.996 1.00 0.00 N ATOM 238 CA PRO A 18 2.435 16.325 2.602 1.00 0.00 C ATOM 239 C PRO A 18 3.305 15.576 1.596 1.00 0.00 C ATOM 240 O PRO A 18 4.354 15.036 1.945 1.00 0.00 O ATOM 241 CB PRO A 18 2.640 17.834 2.463 1.00 0.00 C ATOM 242 CG PRO A 18 3.672 18.173 3.482 1.00 0.00 C ATOM 243 CD PRO A 18 3.443 17.232 4.633 1.00 0.00 C ATOM 0 HA PRO A 18 1.418 15.993 2.392 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.974 18.097 1.459 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.713 18.378 2.643 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.676 18.054 3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.578 19.211 3.802 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.377 16.968 5.128 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.794 17.673 5.390 1.00 0.00 H new ATOM 251 N GLY A 19 2.859 15.554 0.341 1.00 0.00 N ATOM 252 CA GLY A 19 3.603 14.875 -0.706 1.00 0.00 C ATOM 253 C GLY A 19 3.807 13.401 -0.418 1.00 0.00 C ATOM 254 O GLY A 19 3.329 12.889 0.594 1.00 0.00 O ATOM 0 H GLY A 19 1.993 15.996 0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.074 14.986 -1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.574 15.355 -0.826 1.00 0.00 H new ATOM 258 N GLU A 20 4.527 12.716 -1.307 1.00 0.00 N ATOM 259 CA GLU A 20 4.798 11.290 -1.138 1.00 0.00 C ATOM 260 C GLU A 20 5.348 11.012 0.256 1.00 0.00 C ATOM 261 O GLU A 20 5.595 11.939 1.028 1.00 0.00 O ATOM 262 CB GLU A 20 5.790 10.810 -2.199 1.00 0.00 C ATOM 263 CG GLU A 20 5.335 11.081 -3.624 1.00 0.00 C ATOM 264 CD GLU A 20 5.699 9.956 -4.575 1.00 0.00 C ATOM 265 OE1 GLU A 20 5.291 8.805 -4.316 1.00 0.00 O ATOM 266 OE2 GLU A 20 6.390 10.229 -5.578 1.00 0.00 O ATOM 0 H GLU A 20 4.932 13.125 -2.149 1.00 0.00 H new ATOM 0 HA GLU A 20 3.862 10.745 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.750 11.298 -2.034 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.952 9.739 -2.075 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.255 11.227 -3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.786 12.009 -3.975 1.00 0.00 H new ATOM 273 N ASN A 21 5.533 9.738 0.586 1.00 0.00 N ATOM 274 CA ASN A 21 6.044 9.374 1.901 1.00 0.00 C ATOM 275 C ASN A 21 5.054 9.802 2.976 1.00 0.00 C ATOM 276 O ASN A 21 5.436 10.354 4.007 1.00 0.00 O ATOM 277 CB ASN A 21 7.404 10.039 2.145 1.00 0.00 C ATOM 278 CG ASN A 21 8.219 9.338 3.215 1.00 0.00 C ATOM 279 OD1 ASN A 21 9.257 8.741 2.929 1.00 0.00 O ATOM 280 ND2 ASN A 21 7.756 9.410 4.458 1.00 0.00 N ATOM 0 H ASN A 21 5.339 8.949 -0.031 1.00 0.00 H new ATOM 0 HA ASN A 21 6.172 8.292 1.943 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.970 10.050 1.213 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.248 11.078 2.436 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.265 8.960 5.219 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.891 9.915 4.652 1.00 0.00 H new ATOM 287 N LEU A 22 3.773 9.552 2.722 1.00 0.00 N ATOM 288 CA LEU A 22 2.728 9.924 3.666 1.00 0.00 C ATOM 289 C LEU A 22 1.929 8.708 4.137 1.00 0.00 C ATOM 290 O LEU A 22 0.931 8.857 4.834 1.00 0.00 O ATOM 291 CB LEU A 22 1.798 10.974 3.050 1.00 0.00 C ATOM 292 CG LEU A 22 0.866 10.469 1.946 1.00 0.00 C ATOM 293 CD1 LEU A 22 -0.195 11.513 1.633 1.00 0.00 C ATOM 294 CD2 LEU A 22 1.657 10.121 0.693 1.00 0.00 C ATOM 0 H LEU A 22 3.436 9.096 1.874 1.00 0.00 H new ATOM 0 HA LEU A 22 3.214 10.355 4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.189 11.405 3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.409 11.780 2.644 1.00 0.00 H new ATOM 0 HG LEU A 22 0.371 9.564 2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.851 11.141 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.782 11.715 2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.286 12.432 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.976 9.764 -0.080 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.180 11.008 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.383 9.341 0.926 1.00 0.00 H new ATOM 306 N CYS A 23 2.387 7.508 3.769 1.00 0.00 N ATOM 307 CA CYS A 23 1.735 6.254 4.174 1.00 0.00 C ATOM 308 C CYS A 23 1.936 5.162 3.137 1.00 0.00 C ATOM 309 O CYS A 23 1.141 5.012 2.210 1.00 0.00 O ATOM 310 CB CYS A 23 0.237 6.422 4.445 1.00 0.00 C ATOM 311 SG CYS A 23 -0.674 7.295 3.135 1.00 0.00 S ATOM 0 H CYS A 23 3.214 7.376 3.186 1.00 0.00 H new ATOM 0 HA CYS A 23 2.216 5.962 5.108 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.207 5.436 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.109 6.964 5.382 1.00 0.00 H new ATOM 316 N TYR A 24 3.001 4.398 3.314 1.00 0.00 N ATOM 317 CA TYR A 24 3.326 3.301 2.414 1.00 0.00 C ATOM 318 C TYR A 24 2.523 2.046 2.764 1.00 0.00 C ATOM 319 O TYR A 24 2.079 1.875 3.899 1.00 0.00 O ATOM 320 CB TYR A 24 4.833 3.015 2.461 1.00 0.00 C ATOM 321 CG TYR A 24 5.410 2.697 3.835 1.00 0.00 C ATOM 322 CD1 TYR A 24 4.625 2.661 4.985 1.00 0.00 C ATOM 323 CD2 TYR A 24 6.764 2.417 3.970 1.00 0.00 C ATOM 324 CE1 TYR A 24 5.177 2.353 6.215 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.320 2.113 5.196 1.00 0.00 C ATOM 326 CZ TYR A 24 6.522 2.081 6.314 1.00 0.00 C ATOM 327 OH TYR A 24 7.071 1.775 7.539 1.00 0.00 O ATOM 0 H TYR A 24 3.662 4.519 4.081 1.00 0.00 H new ATOM 0 HA TYR A 24 3.055 3.593 1.399 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.044 2.177 1.797 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.360 3.881 2.059 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.569 2.877 4.915 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.396 2.438 3.095 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.553 2.326 7.096 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.376 1.902 5.276 1.00 0.00 H new ATOM 0 HH TYR A 24 8.031 1.608 7.435 1.00 0.00 H new ATOM 337 N ARG A 25 2.337 1.170 1.779 1.00 0.00 N ATOM 338 CA ARG A 25 1.584 -0.072 1.989 1.00 0.00 C ATOM 339 C ARG A 25 2.262 -1.225 1.271 1.00 0.00 C ATOM 340 O ARG A 25 1.618 -2.029 0.598 1.00 0.00 O ATOM 341 CB ARG A 25 0.148 0.063 1.482 1.00 0.00 C ATOM 342 CG ARG A 25 -0.525 1.357 1.885 1.00 0.00 C ATOM 343 CD ARG A 25 -1.035 1.295 3.317 1.00 0.00 C ATOM 344 NE ARG A 25 -2.263 0.512 3.426 1.00 0.00 N ATOM 345 CZ ARG A 25 -3.151 0.652 4.409 1.00 0.00 C ATOM 346 NH1 ARG A 25 -2.952 1.542 5.373 1.00 0.00 N ATOM 347 NH2 ARG A 25 -4.240 -0.102 4.430 1.00 0.00 N ATOM 0 H ARG A 25 2.694 1.293 0.831 1.00 0.00 H new ATOM 0 HA ARG A 25 1.561 -0.270 3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.148 -0.012 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.440 -0.774 1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.180 2.182 1.784 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.356 1.562 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.268 0.858 3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.216 2.306 3.682 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.452 -0.185 2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.115 2.124 5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.636 1.644 6.122 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.398 -0.790 3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.920 0.005 5.183 1.00 0.00 H new ATOM 361 N LYS A 26 3.566 -1.286 1.419 1.00 0.00 N ATOM 362 CA LYS A 26 4.358 -2.333 0.786 1.00 0.00 C ATOM 363 C LYS A 26 3.974 -3.703 1.331 1.00 0.00 C ATOM 364 O LYS A 26 3.684 -3.848 2.520 1.00 0.00 O ATOM 365 CB LYS A 26 5.857 -2.073 0.989 1.00 0.00 C ATOM 366 CG LYS A 26 6.373 -2.466 2.364 1.00 0.00 C ATOM 367 CD LYS A 26 7.511 -1.564 2.812 1.00 0.00 C ATOM 368 CE LYS A 26 8.383 -2.248 3.853 1.00 0.00 C ATOM 369 NZ LYS A 26 9.377 -1.312 4.447 1.00 0.00 N ATOM 0 H LYS A 26 4.108 -0.623 1.973 1.00 0.00 H new ATOM 0 HA LYS A 26 4.148 -2.320 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.416 -2.623 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.057 -1.014 0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.559 -2.413 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.715 -3.501 2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.119 -1.287 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.105 -0.641 3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.753 -2.657 4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.904 -3.088 3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.253 -1.828 4.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.583 -0.549 3.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.990 -0.904 5.322 1.00 0.00 H new ATOM 383 N MET A 27 3.967 -4.706 0.451 1.00 0.00 N ATOM 384 CA MET A 27 3.617 -6.069 0.826 1.00 0.00 C ATOM 385 C MET A 27 4.141 -6.428 2.216 1.00 0.00 C ATOM 386 O MET A 27 3.364 -6.626 3.149 1.00 0.00 O ATOM 387 CB MET A 27 4.184 -7.040 -0.206 1.00 0.00 C ATOM 388 CG MET A 27 3.372 -8.305 -0.336 1.00 0.00 C ATOM 389 SD MET A 27 4.017 -9.425 -1.593 1.00 0.00 S ATOM 390 CE MET A 27 2.623 -10.530 -1.809 1.00 0.00 C ATOM 0 H MET A 27 4.203 -4.593 -0.535 1.00 0.00 H new ATOM 0 HA MET A 27 2.530 -6.143 0.853 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.231 -6.544 -1.176 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.206 -7.298 0.070 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.352 -8.818 0.625 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.342 -8.046 -0.581 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.868 -11.283 -2.559 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.398 -11.021 -0.862 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.754 -9.960 -2.138 1.00 0.00 H new ATOM 400 N TRP A 28 5.465 -6.506 2.335 1.00 0.00 N ATOM 401 CA TRP A 28 6.122 -6.834 3.602 1.00 0.00 C ATOM 402 C TRP A 28 6.133 -8.340 3.848 1.00 0.00 C ATOM 403 O TRP A 28 5.108 -8.936 4.174 1.00 0.00 O ATOM 404 CB TRP A 28 5.441 -6.122 4.776 1.00 0.00 C ATOM 405 CG TRP A 28 6.264 -6.121 6.028 1.00 0.00 C ATOM 406 CD1 TRP A 28 5.880 -6.568 7.260 1.00 0.00 C ATOM 407 CD2 TRP A 28 7.609 -5.652 6.172 1.00 0.00 C ATOM 408 NE1 TRP A 28 6.903 -6.405 8.161 1.00 0.00 N ATOM 409 CE2 TRP A 28 7.976 -5.844 7.518 1.00 0.00 C ATOM 410 CE3 TRP A 28 8.540 -5.088 5.295 1.00 0.00 C ATOM 411 CZ2 TRP A 28 9.232 -5.493 8.005 1.00 0.00 C ATOM 412 CZ3 TRP A 28 9.786 -4.740 5.780 1.00 0.00 C ATOM 413 CH2 TRP A 28 10.123 -4.944 7.124 1.00 0.00 C ATOM 0 H TRP A 28 6.111 -6.345 1.562 1.00 0.00 H new ATOM 0 HA TRP A 28 7.153 -6.487 3.530 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.225 -5.092 4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 28 4.485 -6.604 4.979 1.00 0.00 H new ATOM 0 HD1 TRP A 28 4.913 -6.988 7.492 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.870 -6.660 9.148 1.00 0.00 H new ATOM 0 HE3 TRP A 28 8.290 -4.927 4.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.494 -5.649 9.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 10.513 -4.303 5.111 1.00 0.00 H new ATOM 0 HH2 TRP A 28 11.106 -4.662 7.472 1.00 0.00 H new ATOM 424 N CYS A 29 7.308 -8.945 3.696 1.00 0.00 N ATOM 425 CA CYS A 29 7.468 -10.380 3.908 1.00 0.00 C ATOM 426 C CYS A 29 8.341 -10.651 5.132 1.00 0.00 C ATOM 427 O CYS A 29 8.212 -11.692 5.777 1.00 0.00 O ATOM 428 CB CYS A 29 8.084 -11.035 2.668 1.00 0.00 C ATOM 429 SG CYS A 29 6.895 -11.972 1.654 1.00 0.00 S ATOM 0 H CYS A 29 8.165 -8.462 3.426 1.00 0.00 H new ATOM 0 HA CYS A 29 6.482 -10.811 4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.541 -10.262 2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.884 -11.705 2.984 1.00 0.00 H new ATOM 434 N ASP A 30 9.228 -9.705 5.444 1.00 0.00 N ATOM 435 CA ASP A 30 10.134 -9.821 6.590 1.00 0.00 C ATOM 436 C ASP A 30 10.749 -11.221 6.684 1.00 0.00 C ATOM 437 O ASP A 30 11.800 -11.482 6.098 1.00 0.00 O ATOM 438 CB ASP A 30 9.417 -9.458 7.899 1.00 0.00 C ATOM 439 CG ASP A 30 7.935 -9.787 7.881 1.00 0.00 C ATOM 440 OD1 ASP A 30 7.192 -9.135 7.116 1.00 0.00 O ATOM 441 OD2 ASP A 30 7.519 -10.694 8.631 1.00 0.00 O ATOM 0 H ASP A 30 9.339 -8.841 4.913 1.00 0.00 H new ATOM 0 HA ASP A 30 10.946 -9.111 6.434 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.890 -9.990 8.724 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.544 -8.393 8.092 1.00 0.00 H new ATOM 446 N ALA A 31 10.098 -12.116 7.425 1.00 0.00 N ATOM 447 CA ALA A 31 10.597 -13.477 7.587 1.00 0.00 C ATOM 448 C ALA A 31 9.566 -14.502 7.129 1.00 0.00 C ATOM 449 O ALA A 31 9.909 -15.498 6.492 1.00 0.00 O ATOM 450 CB ALA A 31 10.983 -13.727 9.037 1.00 0.00 C ATOM 0 H ALA A 31 9.227 -11.923 7.920 1.00 0.00 H new ATOM 0 HA ALA A 31 11.482 -13.588 6.960 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.354 -14.746 9.144 1.00 0.00 H new ATOM 0 HB2 ALA A 31 11.762 -13.024 9.332 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.110 -13.590 9.675 1.00 0.00 H new ATOM 456 N PHE A 32 8.302 -14.255 7.459 1.00 0.00 N ATOM 457 CA PHE A 32 7.226 -15.163 7.080 1.00 0.00 C ATOM 458 C PHE A 32 6.062 -14.403 6.450 1.00 0.00 C ATOM 459 O PHE A 32 5.608 -13.389 6.980 1.00 0.00 O ATOM 460 CB PHE A 32 6.738 -15.945 8.302 1.00 0.00 C ATOM 461 CG PHE A 32 7.365 -17.303 8.432 1.00 0.00 C ATOM 462 CD1 PHE A 32 7.455 -18.149 7.337 1.00 0.00 C ATOM 463 CD2 PHE A 32 7.866 -17.735 9.650 1.00 0.00 C ATOM 464 CE1 PHE A 32 8.031 -19.399 7.454 1.00 0.00 C ATOM 465 CE2 PHE A 32 8.444 -18.985 9.774 1.00 0.00 C ATOM 466 CZ PHE A 32 8.527 -19.817 8.675 1.00 0.00 C ATOM 0 H PHE A 32 7.999 -13.436 7.986 1.00 0.00 H new ATOM 0 HA PHE A 32 7.619 -15.861 6.341 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.950 -15.368 9.202 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.655 -16.057 8.243 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.070 -17.827 6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.804 -17.088 10.512 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.094 -20.049 6.593 1.00 0.00 H new ATOM 0 HE2 PHE A 32 8.830 -19.310 10.729 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.979 -20.793 8.769 1.00 0.00 H new ATOM 476 N CYS A 33 5.583 -14.904 5.317 1.00 0.00 N ATOM 477 CA CYS A 33 4.469 -14.281 4.612 1.00 0.00 C ATOM 478 C CYS A 33 3.672 -15.324 3.836 1.00 0.00 C ATOM 479 O CYS A 33 3.393 -15.155 2.650 1.00 0.00 O ATOM 480 CB CYS A 33 4.976 -13.191 3.662 1.00 0.00 C ATOM 481 SG CYS A 33 6.503 -13.626 2.767 1.00 0.00 S ATOM 0 H CYS A 33 5.950 -15.742 4.866 1.00 0.00 H new ATOM 0 HA CYS A 33 3.813 -13.823 5.352 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.195 -12.966 2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.151 -12.280 4.234 1.00 0.00 H new ATOM 486 N SER A 34 3.301 -16.401 4.522 1.00 0.00 N ATOM 487 CA SER A 34 2.529 -17.474 3.908 1.00 0.00 C ATOM 488 C SER A 34 1.135 -16.990 3.510 1.00 0.00 C ATOM 489 O SER A 34 0.423 -17.670 2.770 1.00 0.00 O ATOM 490 CB SER A 34 2.413 -18.661 4.867 1.00 0.00 C ATOM 491 OG SER A 34 2.469 -18.232 6.217 1.00 0.00 O ATOM 0 H SER A 34 3.524 -16.553 5.506 1.00 0.00 H new ATOM 0 HA SER A 34 3.053 -17.791 3.007 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.476 -19.187 4.688 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.218 -19.369 4.673 1.00 0.00 H new ATOM 0 HG SER A 34 2.391 -19.008 6.810 1.00 0.00 H new ATOM 497 N SER A 35 0.752 -15.812 4.006 1.00 0.00 N ATOM 498 CA SER A 35 -0.554 -15.228 3.708 1.00 0.00 C ATOM 499 C SER A 35 -0.927 -15.416 2.238 1.00 0.00 C ATOM 500 O SER A 35 -2.076 -15.719 1.914 1.00 0.00 O ATOM 501 CB SER A 35 -0.549 -13.739 4.057 1.00 0.00 C ATOM 502 OG SER A 35 -1.843 -13.177 3.919 1.00 0.00 O ATOM 0 H SER A 35 1.333 -15.242 4.620 1.00 0.00 H new ATOM 0 HA SER A 35 -1.300 -15.743 4.313 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.198 -13.603 5.080 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.150 -13.213 3.407 1.00 0.00 H new ATOM 0 HG SER A 35 -2.427 -13.523 4.626 1.00 0.00 H new ATOM 508 N ARG A 36 0.055 -15.244 1.356 1.00 0.00 N ATOM 509 CA ARG A 36 -0.154 -15.401 -0.081 1.00 0.00 C ATOM 510 C ARG A 36 -1.452 -14.737 -0.540 1.00 0.00 C ATOM 511 O ARG A 36 -2.523 -15.339 -0.485 1.00 0.00 O ATOM 512 CB ARG A 36 -0.169 -16.886 -0.440 1.00 0.00 C ATOM 513 CG ARG A 36 -0.399 -17.159 -1.918 1.00 0.00 C ATOM 514 CD ARG A 36 -0.527 -18.647 -2.199 1.00 0.00 C ATOM 515 NE ARG A 36 -1.906 -19.033 -2.490 1.00 0.00 N ATOM 516 CZ ARG A 36 -2.334 -20.294 -2.515 1.00 0.00 C ATOM 517 NH1 ARG A 36 -1.495 -21.292 -2.266 1.00 0.00 N ATOM 518 NH2 ARG A 36 -3.604 -20.557 -2.790 1.00 0.00 N ATOM 0 H ARG A 36 1.010 -14.994 1.614 1.00 0.00 H new ATOM 0 HA ARG A 36 0.669 -14.907 -0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.780 -17.332 -0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.950 -17.382 0.137 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.303 -16.647 -2.247 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.428 -16.749 -2.497 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.109 -18.912 -3.043 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.167 -19.211 -1.338 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.580 -18.293 -2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.517 -21.095 -2.054 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.828 -22.256 -2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.253 -19.794 -2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.932 -21.523 -2.809 1.00 0.00 H new ATOM 532 N GLY A 37 -1.345 -13.492 -0.996 1.00 0.00 N ATOM 533 CA GLY A 37 -2.515 -12.771 -1.460 1.00 0.00 C ATOM 534 C GLY A 37 -2.656 -11.412 -0.803 1.00 0.00 C ATOM 535 O GLY A 37 -2.994 -10.429 -1.461 1.00 0.00 O ATOM 0 H GLY A 37 -0.470 -12.971 -1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.455 -12.644 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.407 -13.363 -1.258 1.00 0.00 H new ATOM 539 N LYS A 38 -2.395 -11.358 0.499 1.00 0.00 N ATOM 540 CA LYS A 38 -2.496 -10.110 1.247 1.00 0.00 C ATOM 541 C LYS A 38 -1.321 -9.191 0.931 1.00 0.00 C ATOM 542 O LYS A 38 -0.216 -9.384 1.438 1.00 0.00 O ATOM 543 CB LYS A 38 -2.543 -10.394 2.749 1.00 0.00 C ATOM 544 CG LYS A 38 -3.890 -10.903 3.232 1.00 0.00 C ATOM 545 CD LYS A 38 -4.020 -10.787 4.741 1.00 0.00 C ATOM 546 CE LYS A 38 -5.476 -10.696 5.170 1.00 0.00 C ATOM 547 NZ LYS A 38 -6.118 -12.037 5.244 1.00 0.00 N ATOM 0 H LYS A 38 -2.112 -12.163 1.058 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.418 -9.610 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.777 -11.130 2.995 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.294 -9.481 3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.688 -10.336 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -4.015 -11.944 2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.553 -11.651 5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.482 -9.904 5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.538 -10.210 6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.024 -10.070 4.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.109 -11.931 5.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.082 -12.491 4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.612 -12.627 5.935 1.00 0.00 H new ATOM 627 N GLY A 43 2.327 1.628 6.905 1.00 0.00 N ATOM 628 CA GLY A 43 2.211 2.731 7.852 1.00 0.00 C ATOM 629 C GLY A 43 2.530 4.091 7.247 1.00 0.00 C ATOM 630 O GLY A 43 1.650 4.749 6.694 1.00 0.00 O ATOM 0 HA2 GLY A 43 1.197 2.750 8.252 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.882 2.550 8.692 1.00 0.00 H new ATOM 634 N CYS A 44 3.790 4.513 7.366 1.00 0.00 N ATOM 635 CA CYS A 44 4.235 5.802 6.840 1.00 0.00 C ATOM 636 C CYS A 44 5.757 5.828 6.717 1.00 0.00 C ATOM 637 O CYS A 44 6.471 5.756 7.718 1.00 0.00 O ATOM 638 CB CYS A 44 3.762 6.950 7.742 1.00 0.00 C ATOM 639 SG CYS A 44 2.215 7.750 7.192 1.00 0.00 S ATOM 0 H CYS A 44 4.524 3.975 7.826 1.00 0.00 H new ATOM 0 HA CYS A 44 3.797 5.935 5.851 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.620 6.567 8.753 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.548 7.703 7.794 1.00 0.00 H new ATOM 0 HG CYS A 44 1.901 8.702 8.019 1.00 0.00 H new ATOM 644 N ALA A 45 6.245 5.926 5.484 1.00 0.00 N ATOM 645 CA ALA A 45 7.683 5.955 5.221 1.00 0.00 C ATOM 646 C ALA A 45 7.988 5.925 3.727 1.00 0.00 C ATOM 647 O ALA A 45 9.084 6.299 3.309 1.00 0.00 O ATOM 648 CB ALA A 45 8.383 4.798 5.924 1.00 0.00 C ATOM 0 H ALA A 45 5.665 5.987 4.647 1.00 0.00 H new ATOM 0 HA ALA A 45 8.065 6.895 5.619 1.00 0.00 H new ATOM 0 HB1 ALA A 45 9.452 4.838 5.715 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.220 4.874 6.999 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.978 3.853 5.561 1.00 0.00 H new ATOM 654 N ALA A 46 7.026 5.481 2.922 1.00 0.00 N ATOM 655 CA ALA A 46 7.215 5.411 1.476 1.00 0.00 C ATOM 656 C ALA A 46 8.114 4.240 1.105 1.00 0.00 C ATOM 657 O ALA A 46 7.710 3.352 0.354 1.00 0.00 O ATOM 658 CB ALA A 46 7.789 6.719 0.954 1.00 0.00 C ATOM 0 H ALA A 46 6.111 5.166 3.245 1.00 0.00 H new ATOM 0 HA ALA A 46 6.244 5.250 1.009 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.924 6.652 -0.125 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.103 7.535 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.751 6.909 1.429 1.00 0.00 H new ATOM 664 N THR A 47 9.327 4.230 1.652 1.00 0.00 N ATOM 665 CA THR A 47 10.279 3.145 1.399 1.00 0.00 C ATOM 666 C THR A 47 10.919 3.221 0.007 1.00 0.00 C ATOM 667 O THR A 47 11.806 2.425 -0.304 1.00 0.00 O ATOM 668 CB THR A 47 9.577 1.791 1.588 1.00 0.00 C ATOM 669 OG1 THR A 47 10.185 1.055 2.634 1.00 0.00 O ATOM 670 CG2 THR A 47 9.577 0.914 0.350 1.00 0.00 C ATOM 0 H THR A 47 9.676 4.959 2.273 1.00 0.00 H new ATOM 0 HA THR A 47 11.090 3.252 2.119 1.00 0.00 H new ATOM 0 HB THR A 47 8.543 2.044 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.663 0.286 2.258 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.063 -0.022 0.567 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.064 1.430 -0.461 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.604 0.703 0.053 1.00 0.00 H new ATOM 678 N CYS A 48 10.470 4.153 -0.836 1.00 0.00 N ATOM 679 CA CYS A 48 11.019 4.281 -2.196 1.00 0.00 C ATOM 680 C CYS A 48 12.542 4.123 -2.201 1.00 0.00 C ATOM 681 O CYS A 48 13.085 3.344 -2.986 1.00 0.00 O ATOM 682 CB CYS A 48 10.632 5.613 -2.872 1.00 0.00 C ATOM 683 SG CYS A 48 9.750 6.816 -1.821 1.00 0.00 S ATOM 0 H CYS A 48 9.737 4.825 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 48 10.573 3.472 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.540 6.085 -3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.008 5.391 -3.738 1.00 0.00 H new ATOM 688 N PRO A 49 13.259 4.852 -1.325 1.00 0.00 N ATOM 689 CA PRO A 49 14.720 4.770 -1.246 1.00 0.00 C ATOM 690 C PRO A 49 15.219 3.328 -1.223 1.00 0.00 C ATOM 691 O PRO A 49 16.332 3.037 -1.662 1.00 0.00 O ATOM 692 CB PRO A 49 15.039 5.463 0.079 1.00 0.00 C ATOM 693 CG PRO A 49 13.929 6.437 0.270 1.00 0.00 C ATOM 694 CD PRO A 49 12.707 5.808 -0.344 1.00 0.00 C ATOM 0 HA PRO A 49 15.202 5.225 -2.111 1.00 0.00 H new ATOM 0 HB2 PRO A 49 15.084 4.747 0.900 1.00 0.00 H new ATOM 0 HB3 PRO A 49 16.005 5.966 0.041 1.00 0.00 H new ATOM 0 HG2 PRO A 49 13.770 6.643 1.328 1.00 0.00 H new ATOM 0 HG3 PRO A 49 14.159 7.388 -0.209 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.097 5.304 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.072 6.553 -0.824 1.00 0.00 H new ATOM 702 N SER A 50 14.385 2.428 -0.710 1.00 0.00 N ATOM 703 CA SER A 50 14.737 1.015 -0.631 1.00 0.00 C ATOM 704 C SER A 50 13.684 0.154 -1.326 1.00 0.00 C ATOM 705 O SER A 50 12.930 -0.569 -0.676 1.00 0.00 O ATOM 706 CB SER A 50 14.884 0.586 0.830 1.00 0.00 C ATOM 707 OG SER A 50 15.239 1.684 1.651 1.00 0.00 O ATOM 0 H SER A 50 13.460 2.653 -0.343 1.00 0.00 H new ATOM 0 HA SER A 50 15.690 0.872 -1.140 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.947 0.153 1.181 1.00 0.00 H new ATOM 0 HB3 SER A 50 15.644 -0.192 0.909 1.00 0.00 H new ATOM 0 HG SER A 50 15.325 1.384 2.580 1.00 0.00 H new ATOM 713 N LYS A 51 13.641 0.237 -2.652 1.00 0.00 N ATOM 714 CA LYS A 51 12.683 -0.533 -3.436 1.00 0.00 C ATOM 715 C LYS A 51 13.351 -1.750 -4.066 1.00 0.00 C ATOM 716 O LYS A 51 14.255 -1.616 -4.892 1.00 0.00 O ATOM 717 CB LYS A 51 12.063 0.344 -4.527 1.00 0.00 C ATOM 718 CG LYS A 51 10.921 -0.328 -5.272 1.00 0.00 C ATOM 719 CD LYS A 51 9.627 -0.270 -4.478 1.00 0.00 C ATOM 720 CE LYS A 51 8.792 -1.524 -4.683 1.00 0.00 C ATOM 721 NZ LYS A 51 9.577 -2.762 -4.422 1.00 0.00 N ATOM 0 H LYS A 51 14.259 0.830 -3.206 1.00 0.00 H new ATOM 0 HA LYS A 51 11.896 -0.878 -2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.698 1.267 -4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.838 0.623 -5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.779 0.158 -6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 51 11.179 -1.368 -5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.854 -0.152 -3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.052 0.605 -4.781 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.927 -1.496 -4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.411 -1.544 -5.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.933 -3.528 -4.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.086 -3.039 -5.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.261 -2.585 -3.659 1.00 0.00 H new ATOM 735 N LYS A 52 12.904 -2.936 -3.669 1.00 0.00 N ATOM 736 CA LYS A 52 13.460 -4.177 -4.195 1.00 0.00 C ATOM 737 C LYS A 52 12.746 -4.590 -5.482 1.00 0.00 C ATOM 738 O LYS A 52 11.534 -4.411 -5.608 1.00 0.00 O ATOM 739 CB LYS A 52 13.346 -5.291 -3.154 1.00 0.00 C ATOM 740 CG LYS A 52 14.085 -4.993 -1.860 1.00 0.00 C ATOM 741 CD LYS A 52 15.589 -4.927 -2.076 1.00 0.00 C ATOM 742 CE LYS A 52 16.093 -3.492 -2.064 1.00 0.00 C ATOM 743 NZ LYS A 52 17.115 -3.253 -3.121 1.00 0.00 N ATOM 0 H LYS A 52 12.158 -3.064 -2.985 1.00 0.00 H new ATOM 0 HA LYS A 52 14.513 -4.009 -4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.293 -5.461 -2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 52 13.735 -6.216 -3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.734 -4.046 -1.450 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.856 -5.764 -1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 52 16.095 -5.498 -1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.841 -5.394 -3.028 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.254 -2.811 -2.210 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.521 -3.266 -1.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.433 -2.264 -3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.927 -3.884 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.700 -3.444 -4.055 1.00 0.00 H new ATOM 757 N PRO A 53 13.485 -5.148 -6.458 1.00 0.00 N ATOM 758 CA PRO A 53 12.916 -5.581 -7.735 1.00 0.00 C ATOM 759 C PRO A 53 12.204 -6.930 -7.633 1.00 0.00 C ATOM 760 O PRO A 53 12.477 -7.845 -8.408 1.00 0.00 O ATOM 761 CB PRO A 53 14.141 -5.690 -8.665 1.00 0.00 C ATOM 762 CG PRO A 53 15.324 -5.261 -7.853 1.00 0.00 C ATOM 763 CD PRO A 53 14.928 -5.397 -6.412 1.00 0.00 C ATOM 0 HA PRO A 53 12.156 -4.885 -8.091 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.266 -6.711 -9.025 1.00 0.00 H new ATOM 0 HB3 PRO A 53 14.021 -5.055 -9.543 1.00 0.00 H new ATOM 0 HG2 PRO A 53 16.192 -5.881 -8.076 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.599 -4.232 -8.084 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.157 -6.388 -6.019 1.00 0.00 H new ATOM 0 HD3 PRO A 53 15.445 -4.676 -5.779 1.00 0.00 H new ATOM 771 N TYR A 54 11.286 -7.045 -6.677 1.00 0.00 N ATOM 772 CA TYR A 54 10.535 -8.282 -6.487 1.00 0.00 C ATOM 773 C TYR A 54 9.539 -8.148 -5.338 1.00 0.00 C ATOM 774 O TYR A 54 8.361 -8.473 -5.486 1.00 0.00 O ATOM 775 CB TYR A 54 11.484 -9.455 -6.225 1.00 0.00 C ATOM 776 CG TYR A 54 12.531 -9.174 -5.171 1.00 0.00 C ATOM 777 CD1 TYR A 54 13.747 -8.593 -5.510 1.00 0.00 C ATOM 778 CD2 TYR A 54 12.305 -9.490 -3.836 1.00 0.00 C ATOM 779 CE1 TYR A 54 14.708 -8.336 -4.550 1.00 0.00 C ATOM 780 CE2 TYR A 54 13.260 -9.236 -2.872 1.00 0.00 C ATOM 781 CZ TYR A 54 14.459 -8.659 -3.233 1.00 0.00 C ATOM 782 OH TYR A 54 15.413 -8.405 -2.275 1.00 0.00 O ATOM 0 H TYR A 54 11.045 -6.299 -6.024 1.00 0.00 H new ATOM 0 HA TYR A 54 9.979 -8.478 -7.404 1.00 0.00 H new ATOM 0 HB2 TYR A 54 10.898 -10.322 -5.919 1.00 0.00 H new ATOM 0 HB3 TYR A 54 11.983 -9.721 -7.157 1.00 0.00 H new ATOM 0 HD1 TYR A 54 13.945 -8.338 -6.541 1.00 0.00 H new ATOM 0 HD2 TYR A 54 11.367 -9.942 -3.548 1.00 0.00 H new ATOM 0 HE1 TYR A 54 15.648 -7.885 -4.830 1.00 0.00 H new ATOM 0 HE2 TYR A 54 13.069 -9.488 -1.839 1.00 0.00 H new ATOM 0 HH TYR A 54 15.081 -8.691 -1.398 1.00 0.00 H new ATOM 838 N THR A 58 5.485 -0.704 -3.639 1.00 0.00 N ATOM 839 CA THR A 58 6.080 0.526 -4.163 1.00 0.00 C ATOM 840 C THR A 58 6.082 1.617 -3.095 1.00 0.00 C ATOM 841 O THR A 58 5.730 1.375 -1.941 1.00 0.00 O ATOM 842 CB THR A 58 5.322 1.030 -5.401 1.00 0.00 C ATOM 843 OG1 THR A 58 4.005 0.512 -5.439 1.00 0.00 O ATOM 844 CG2 THR A 58 5.998 0.669 -6.706 1.00 0.00 C ATOM 0 HA THR A 58 7.106 0.295 -4.451 1.00 0.00 H new ATOM 0 HB THR A 58 5.311 2.116 -5.304 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.970 -0.329 -4.937 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.410 1.055 -7.539 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.996 1.107 -6.732 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.075 -0.415 -6.788 1.00 0.00 H new ATOM 852 N CYS A 59 6.470 2.819 -3.502 1.00 0.00 N ATOM 853 CA CYS A 59 6.514 3.969 -2.604 1.00 0.00 C ATOM 854 C CYS A 59 5.217 4.773 -2.704 1.00 0.00 C ATOM 855 O CYS A 59 5.128 5.912 -2.251 1.00 0.00 O ATOM 856 CB CYS A 59 7.723 4.830 -2.972 1.00 0.00 C ATOM 857 SG CYS A 59 7.781 6.480 -2.193 1.00 0.00 S ATOM 0 H CYS A 59 6.762 3.025 -4.457 1.00 0.00 H new ATOM 0 HA CYS A 59 6.612 3.632 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.629 4.288 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.740 4.958 -4.054 1.00 0.00 H new ATOM 862 N CYS A 60 4.207 4.149 -3.283 1.00 0.00 N ATOM 863 CA CYS A 60 2.901 4.770 -3.438 1.00 0.00 C ATOM 864 C CYS A 60 2.971 6.059 -4.249 1.00 0.00 C ATOM 865 O CYS A 60 3.607 7.032 -3.845 1.00 0.00 O ATOM 866 CB CYS A 60 2.306 5.037 -2.065 1.00 0.00 C ATOM 867 SG CYS A 60 2.252 3.552 -1.017 1.00 0.00 S ATOM 0 H CYS A 60 4.267 3.202 -3.658 1.00 0.00 H new ATOM 0 HA CYS A 60 2.262 4.082 -3.991 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.892 5.808 -1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.296 5.430 -2.182 1.00 0.00 H new ATOM 872 N SER A 61 2.296 6.052 -5.394 1.00 0.00 N ATOM 873 CA SER A 61 2.252 7.212 -6.276 1.00 0.00 C ATOM 874 C SER A 61 0.869 7.344 -6.903 1.00 0.00 C ATOM 875 O SER A 61 0.722 7.851 -8.014 1.00 0.00 O ATOM 876 CB SER A 61 3.315 7.091 -7.369 1.00 0.00 C ATOM 877 OG SER A 61 3.792 8.367 -7.761 1.00 0.00 O ATOM 0 H SER A 61 1.768 5.248 -5.734 1.00 0.00 H new ATOM 0 HA SER A 61 2.458 8.105 -5.686 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.145 6.484 -7.007 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.896 6.575 -8.233 1.00 0.00 H new ATOM 0 HG SER A 61 4.471 8.262 -8.459 1.00 0.00 H new ATOM 883 N THR A 62 -0.143 6.872 -6.178 1.00 0.00 N ATOM 884 CA THR A 62 -1.522 6.922 -6.648 1.00 0.00 C ATOM 885 C THR A 62 -2.486 6.645 -5.494 1.00 0.00 C ATOM 886 O THR A 62 -2.149 6.869 -4.332 1.00 0.00 O ATOM 887 CB THR A 62 -1.737 5.906 -7.777 1.00 0.00 C ATOM 888 OG1 THR A 62 -0.503 5.542 -8.373 1.00 0.00 O ATOM 889 CG2 THR A 62 -2.645 6.415 -8.876 1.00 0.00 C ATOM 0 H THR A 62 -0.030 6.448 -5.257 1.00 0.00 H new ATOM 0 HA THR A 62 -1.721 7.921 -7.036 1.00 0.00 H new ATOM 0 HB THR A 62 -2.212 5.048 -7.302 1.00 0.00 H new ATOM 0 HG1 THR A 62 -0.664 4.893 -9.089 1.00 0.00 H new ATOM 0 HG21 THR A 62 -2.754 5.647 -9.642 1.00 0.00 H new ATOM 0 HG22 THR A 62 -3.623 6.653 -8.459 1.00 0.00 H new ATOM 0 HG23 THR A 62 -2.212 7.311 -9.320 1.00 0.00 H new ATOM 897 N ASP A 63 -3.684 6.161 -5.814 1.00 0.00 N ATOM 898 CA ASP A 63 -4.683 5.864 -4.793 1.00 0.00 C ATOM 899 C ASP A 63 -4.469 4.470 -4.195 1.00 0.00 C ATOM 900 O ASP A 63 -4.015 3.548 -4.872 1.00 0.00 O ATOM 901 CB ASP A 63 -6.089 5.964 -5.384 1.00 0.00 C ATOM 902 CG ASP A 63 -7.142 6.218 -4.325 1.00 0.00 C ATOM 903 OD1 ASP A 63 -7.158 7.330 -3.757 1.00 0.00 O ATOM 904 OD2 ASP A 63 -7.954 5.305 -4.064 1.00 0.00 O ATOM 0 H ASP A 63 -3.985 5.967 -6.769 1.00 0.00 H new ATOM 0 HA ASP A 63 -4.574 6.599 -3.995 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.115 6.768 -6.119 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.325 5.041 -5.913 1.00 0.00 H new ATOM 909 N LYS A 64 -4.813 4.338 -2.918 1.00 0.00 N ATOM 910 CA LYS A 64 -4.685 3.075 -2.182 1.00 0.00 C ATOM 911 C LYS A 64 -3.262 2.543 -2.146 1.00 0.00 C ATOM 912 O LYS A 64 -3.045 1.422 -1.686 1.00 0.00 O ATOM 913 CB LYS A 64 -5.605 2.011 -2.772 1.00 0.00 C ATOM 914 CG LYS A 64 -7.062 2.438 -2.852 1.00 0.00 C ATOM 915 CD LYS A 64 -7.781 1.754 -4.005 1.00 0.00 C ATOM 916 CE LYS A 64 -8.037 0.285 -3.709 1.00 0.00 C ATOM 917 NZ LYS A 64 -9.113 0.102 -2.695 1.00 0.00 N ATOM 0 H LYS A 64 -5.190 5.103 -2.359 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.977 3.297 -1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.255 1.755 -3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.533 1.106 -2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -7.564 2.198 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -7.119 3.519 -2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.728 2.258 -4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -7.184 1.845 -4.913 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.315 -0.228 -4.630 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.118 -0.179 -3.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.387 -0.901 -2.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.765 0.402 -1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.939 0.677 -2.958 1.00 0.00 H new ATOM 931 N CYS A 65 -2.285 3.323 -2.604 1.00 0.00 N ATOM 932 CA CYS A 65 -0.898 2.876 -2.573 1.00 0.00 C ATOM 933 C CYS A 65 -0.655 1.747 -3.567 1.00 0.00 C ATOM 934 O CYS A 65 0.460 1.566 -4.059 1.00 0.00 O ATOM 935 CB CYS A 65 -0.559 2.412 -1.158 1.00 0.00 C ATOM 936 SG CYS A 65 0.404 3.620 -0.196 1.00 0.00 S ATOM 0 H CYS A 65 -2.426 4.254 -2.995 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.255 3.709 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -1.485 2.194 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.002 1.479 -1.217 1.00 0.00 H new ATOM 941 N ASN A 66 -1.717 0.995 -3.846 1.00 0.00 N ATOM 942 CA ASN A 66 -1.687 -0.134 -4.778 1.00 0.00 C ATOM 943 C ASN A 66 -1.448 -1.452 -4.050 1.00 0.00 C ATOM 944 O ASN A 66 -0.310 -1.803 -3.739 1.00 0.00 O ATOM 945 CB ASN A 66 -0.629 0.047 -5.873 1.00 0.00 C ATOM 946 CG ASN A 66 -1.118 -0.427 -7.228 1.00 0.00 C ATOM 947 OD1 ASN A 66 -1.000 -1.604 -7.567 1.00 0.00 O ATOM 948 ND2 ASN A 66 -1.669 0.492 -8.012 1.00 0.00 N ATOM 0 H ASN A 66 -2.634 1.153 -3.428 1.00 0.00 H new ATOM 0 HA ASN A 66 -2.668 -0.163 -5.253 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -0.351 1.099 -5.937 1.00 0.00 H new ATOM 0 HB3 ASN A 66 0.271 -0.504 -5.601 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -2.015 0.233 -8.936 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -1.747 1.457 -7.690 1.00 0.00 H new ATOM 955 N PRO A 67 -2.525 -2.207 -3.772 1.00 0.00 N ATOM 956 CA PRO A 67 -2.434 -3.490 -3.086 1.00 0.00 C ATOM 957 C PRO A 67 -2.194 -4.645 -4.053 1.00 0.00 C ATOM 958 O PRO A 67 -2.893 -5.658 -4.002 1.00 0.00 O ATOM 959 CB PRO A 67 -3.810 -3.611 -2.440 1.00 0.00 C ATOM 960 CG PRO A 67 -4.731 -2.945 -3.408 1.00 0.00 C ATOM 961 CD PRO A 67 -3.925 -1.872 -4.104 1.00 0.00 C ATOM 0 HA PRO A 67 -1.601 -3.535 -2.384 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.085 -4.654 -2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.836 -3.123 -1.466 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.122 -3.664 -4.128 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.588 -2.512 -2.892 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -4.093 -1.881 -5.181 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.193 -0.877 -3.748 1.00 0.00 H new ATOM 969 N HIS A 68 -1.201 -4.480 -4.930 1.00 0.00 N ATOM 970 CA HIS A 68 -0.849 -5.499 -5.925 1.00 0.00 C ATOM 971 C HIS A 68 -2.058 -6.360 -6.307 1.00 0.00 C ATOM 972 O HIS A 68 -2.054 -7.575 -6.113 1.00 0.00 O ATOM 973 CB HIS A 68 0.280 -6.384 -5.393 1.00 0.00 C ATOM 974 CG HIS A 68 0.737 -7.429 -6.361 1.00 0.00 C ATOM 975 ND1 HIS A 68 0.246 -7.531 -7.644 1.00 0.00 N ATOM 976 CD2 HIS A 68 1.645 -8.425 -6.227 1.00 0.00 C ATOM 977 CE1 HIS A 68 0.831 -8.545 -8.258 1.00 0.00 C ATOM 978 NE2 HIS A 68 1.685 -9.102 -7.420 1.00 0.00 N ATOM 0 H HIS A 68 -0.621 -3.642 -4.972 1.00 0.00 H new ATOM 0 HA HIS A 68 -0.512 -4.983 -6.824 1.00 0.00 H new ATOM 0 HB2 HIS A 68 1.128 -5.753 -5.127 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -0.054 -6.872 -4.477 1.00 0.00 H new ATOM 0 HD2 HIS A 68 2.229 -8.645 -5.345 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.642 -8.863 -9.273 1.00 0.00 H new ATOM 0 HE2 HIS A 68 2.279 -9.906 -7.626 1.00 0.00 H new ATOM 987 N PRO A 69 -3.115 -5.729 -6.850 1.00 0.00 N ATOM 988 CA PRO A 69 -4.337 -6.433 -7.253 1.00 0.00 C ATOM 989 C PRO A 69 -4.052 -7.715 -8.029 1.00 0.00 C ATOM 990 O PRO A 69 -3.393 -7.692 -9.069 1.00 0.00 O ATOM 991 CB PRO A 69 -5.045 -5.414 -8.143 1.00 0.00 C ATOM 992 CG PRO A 69 -4.613 -4.091 -7.611 1.00 0.00 C ATOM 993 CD PRO A 69 -3.204 -4.279 -7.112 1.00 0.00 C ATOM 0 HA PRO A 69 -4.923 -6.756 -6.393 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -4.760 -5.534 -9.188 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -6.128 -5.528 -8.093 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -4.652 -3.327 -8.388 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -5.270 -3.761 -6.806 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -2.471 -3.960 -7.853 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -3.018 -3.697 -6.209 1.00 0.00 H new ATOM 1001 N LYS A 70 -4.561 -8.832 -7.518 1.00 0.00 N ATOM 1002 CA LYS A 70 -4.368 -10.125 -8.161 1.00 0.00 C ATOM 1003 C LYS A 70 -5.270 -10.258 -9.385 1.00 0.00 C ATOM 1004 O LYS A 70 -4.878 -10.836 -10.398 1.00 0.00 O ATOM 1005 CB LYS A 70 -4.658 -11.258 -7.174 1.00 0.00 C ATOM 1006 CG LYS A 70 -3.433 -11.729 -6.410 1.00 0.00 C ATOM 1007 CD LYS A 70 -3.622 -13.137 -5.870 1.00 0.00 C ATOM 1008 CE LYS A 70 -3.512 -14.177 -6.975 1.00 0.00 C ATOM 1009 NZ LYS A 70 -2.162 -14.179 -7.603 1.00 0.00 N ATOM 0 H LYS A 70 -5.111 -8.866 -6.659 1.00 0.00 H new ATOM 0 HA LYS A 70 -3.329 -10.193 -8.484 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.413 -10.924 -6.462 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -5.083 -12.102 -7.717 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -2.562 -11.703 -7.065 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.232 -11.045 -5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.873 -13.338 -5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -4.598 -13.216 -5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -3.724 -15.165 -6.566 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -4.266 -13.979 -7.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -1.994 -15.097 -8.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.109 -13.422 -8.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.439 -14.019 -6.873 1.00 0.00 H new ATOM 1023 N GLN A 71 -6.479 -9.716 -9.280 1.00 0.00 N ATOM 1024 CA GLN A 71 -7.439 -9.771 -10.375 1.00 0.00 C ATOM 1025 C GLN A 71 -7.414 -8.476 -11.180 1.00 0.00 C ATOM 1026 O GLN A 71 -7.273 -7.389 -10.621 1.00 0.00 O ATOM 1027 CB GLN A 71 -8.848 -10.025 -9.832 1.00 0.00 C ATOM 1028 CG GLN A 71 -9.562 -11.183 -10.510 1.00 0.00 C ATOM 1029 CD GLN A 71 -10.813 -11.611 -9.768 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -10.838 -12.659 -9.123 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -11.860 -10.799 -9.857 1.00 0.00 N ATOM 0 H GLN A 71 -6.817 -9.234 -8.447 1.00 0.00 H new ATOM 0 HA GLN A 71 -7.160 -10.593 -11.034 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -8.786 -10.224 -8.762 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -9.444 -9.120 -9.954 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.828 -10.896 -11.527 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -8.881 -12.031 -10.586 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -11.794 -9.940 -10.403 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -12.730 -11.034 -9.379 1.00 0.00 H new