USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 444 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 38 LYS NZ :NH3+ -155:sc= -0.086 (180deg=-0.425) USER MOD Set 1.2: A 71 GLN : amide:sc= -0.0794 K(o=-0.17,f=-0.96) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -8.53! C(o=-13!,f=-13!) USER MOD Set 2.2: A 66 ASN : amide:sc= -4.93! K(o=-13!,f=-9.4) USER MOD Set 3.1: A 21 ASN : amide:sc= -6.63! C(o=-5.4!,f=-9.2!) USER MOD Set 3.2: A 44 CYS SG : rot 14:sc= 1.21 USER MOD Set 4.1: A 24 TYR OH : rot -15:sc= -1.53! USER MOD Set 4.2: A 47 THR OG1 : rot 180:sc= -0.609! USER MOD Single : A 1 ILE N :NH3+ 177:sc= -0.292 (180deg=-0.388) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 119:sc= 1.19 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -126:sc= 0 (180deg=-0.00953) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0181 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 160:sc= -2.43 USER MOD Single : A 51 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0617) 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 14:sc= 0.73 USER MOD Single : A 61 SER OG : rot -134:sc= 0.409 USER MOD Single : A 62 THR OG1 : rot 48:sc= -1.45 USER MOD Single : A 64 LYS NZ :NH3+ -138:sc= -0.231 (180deg=-2.32!) USER MOD Single : A 68 HIS : no HD1:sc= -0.77 K(o=-0.77,f=-0.067) USER MOD Single : A 70 LYS NZ :NH3+ -145:sc= -1.07 (180deg=-5.5!) USER MOD Single : B 196 THR OG1 : rot -63:sc= 1.06 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -4.575 16.810 -8.053 1.00 0.00 N ATOM 2 CA ILE A 1 -4.367 15.338 -8.047 1.00 0.00 C ATOM 3 C ILE A 1 -5.161 14.678 -6.924 1.00 0.00 C ATOM 4 O ILE A 1 -6.199 14.060 -7.164 1.00 0.00 O ATOM 5 CB ILE A 1 -2.872 14.963 -7.891 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.054 16.157 -7.383 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.310 14.460 -9.213 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.586 15.845 -7.192 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.985 17.241 -8.793 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.576 17.018 -8.243 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.309 17.202 -7.127 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.720 14.973 -9.011 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.800 14.165 -7.153 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.153 16.982 -8.089 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.472 16.496 -6.435 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.259 14.201 -9.086 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.865 13.578 -9.532 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.403 15.240 -9.968 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.069 16.734 -6.831 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.477 15.041 -6.464 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.153 15.534 -8.143 1.00 0.00 H new ATOM 22 N VAL A 2 -4.664 14.807 -5.699 1.00 0.00 N ATOM 23 CA VAL A 2 -5.323 14.217 -4.541 1.00 0.00 C ATOM 24 C VAL A 2 -5.352 12.698 -4.650 1.00 0.00 C ATOM 25 O VAL A 2 -5.217 12.140 -5.739 1.00 0.00 O ATOM 26 CB VAL A 2 -6.765 14.745 -4.375 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.433 14.119 -3.158 1.00 0.00 C ATOM 28 CG2 VAL A 2 -6.765 16.262 -4.264 1.00 0.00 C ATOM 0 H VAL A 2 -3.807 15.315 -5.483 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.744 14.507 -3.664 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.337 14.462 -5.259 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.448 14.505 -3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.467 13.036 -3.278 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.863 14.367 -2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.789 16.618 -4.148 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.175 16.563 -3.398 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.331 16.693 -5.166 1.00 0.00 H new ATOM 38 N CYS A 3 -5.522 12.037 -3.513 1.00 0.00 N ATOM 39 CA CYS A 3 -5.562 10.583 -3.469 1.00 0.00 C ATOM 40 C CYS A 3 -7.006 10.082 -3.495 1.00 0.00 C ATOM 41 O CYS A 3 -7.945 10.878 -3.499 1.00 0.00 O ATOM 42 CB CYS A 3 -4.833 10.097 -2.212 1.00 0.00 C ATOM 43 SG CYS A 3 -3.154 10.792 -2.041 1.00 0.00 S ATOM 0 H CYS A 3 -5.635 12.488 -2.605 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.060 10.180 -4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.421 10.363 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.768 9.009 -2.235 1.00 0.00 H new ATOM 48 N HIS A 4 -7.180 8.762 -3.513 1.00 0.00 N ATOM 49 CA HIS A 4 -8.511 8.164 -3.535 1.00 0.00 C ATOM 50 C HIS A 4 -8.593 7.002 -2.552 1.00 0.00 C ATOM 51 O HIS A 4 -7.567 6.465 -2.133 1.00 0.00 O ATOM 52 CB HIS A 4 -8.883 7.682 -4.945 1.00 0.00 C ATOM 53 CG HIS A 4 -7.713 7.301 -5.801 1.00 0.00 C ATOM 54 ND1 HIS A 4 -7.704 7.463 -7.172 1.00 0.00 N ATOM 55 CD2 HIS A 4 -6.512 6.766 -5.480 1.00 0.00 C ATOM 56 CE1 HIS A 4 -6.549 7.044 -7.655 1.00 0.00 C ATOM 57 NE2 HIS A 4 -5.808 6.618 -6.649 1.00 0.00 N ATOM 0 H HIS A 4 -6.415 8.087 -3.513 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.223 8.934 -3.237 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.548 6.823 -4.858 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.444 8.470 -5.448 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.171 6.504 -4.489 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.260 7.049 -8.696 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.864 6.240 -6.728 1.00 0.00 H new ATOM 66 N THR A 5 -9.822 6.630 -2.186 1.00 0.00 N ATOM 67 CA THR A 5 -10.077 5.536 -1.246 1.00 0.00 C ATOM 68 C THR A 5 -8.919 4.546 -1.140 1.00 0.00 C ATOM 69 O THR A 5 -8.366 4.103 -2.148 1.00 0.00 O ATOM 70 CB THR A 5 -11.336 4.790 -1.670 1.00 0.00 C ATOM 71 OG1 THR A 5 -11.294 4.481 -3.052 1.00 0.00 O ATOM 72 CG2 THR A 5 -12.597 5.575 -1.416 1.00 0.00 C ATOM 0 H THR A 5 -10.669 7.079 -2.533 1.00 0.00 H new ATOM 0 HA THR A 5 -10.200 5.988 -0.262 1.00 0.00 H new ATOM 0 HB THR A 5 -11.358 3.883 -1.065 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.110 4.001 -3.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.460 4.992 -1.738 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.683 5.791 -0.351 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.562 6.510 -1.975 1.00 0.00 H new ATOM 80 N THR A 6 -8.578 4.191 0.094 1.00 0.00 N ATOM 81 CA THR A 6 -7.509 3.236 0.354 1.00 0.00 C ATOM 82 C THR A 6 -8.094 1.860 0.672 1.00 0.00 C ATOM 83 O THR A 6 -7.389 0.851 0.648 1.00 0.00 O ATOM 84 CB THR A 6 -6.635 3.717 1.513 1.00 0.00 C ATOM 85 OG1 THR A 6 -5.682 2.730 1.868 1.00 0.00 O ATOM 86 CG2 THR A 6 -7.426 4.061 2.757 1.00 0.00 C ATOM 0 H THR A 6 -9.030 4.553 0.934 1.00 0.00 H new ATOM 0 HA THR A 6 -6.890 3.157 -0.540 1.00 0.00 H new ATOM 0 HB THR A 6 -6.148 4.622 1.150 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.132 3.058 2.610 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.745 4.395 3.540 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.135 4.857 2.529 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.968 3.179 3.099 1.00 0.00 H new ATOM 94 N ALA A 7 -9.394 1.833 0.966 1.00 0.00 N ATOM 95 CA ALA A 7 -10.090 0.593 1.284 1.00 0.00 C ATOM 96 C ALA A 7 -10.092 -0.354 0.085 1.00 0.00 C ATOM 97 O ALA A 7 -9.295 -0.192 -0.840 1.00 0.00 O ATOM 98 CB ALA A 7 -11.514 0.911 1.728 1.00 0.00 C ATOM 0 H ALA A 7 -9.987 2.663 0.990 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.567 0.090 2.098 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.036 -0.016 1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.486 1.549 2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.039 1.427 0.924 1.00 0.00 H new ATOM 104 N THR A 8 -10.990 -1.338 0.098 1.00 0.00 N ATOM 105 CA THR A 8 -11.082 -2.298 -1.001 1.00 0.00 C ATOM 106 C THR A 8 -11.342 -1.593 -2.335 1.00 0.00 C ATOM 107 O THR A 8 -11.158 -2.193 -3.393 1.00 0.00 O ATOM 108 CB THR A 8 -12.178 -3.335 -0.731 1.00 0.00 C ATOM 109 OG1 THR A 8 -12.392 -4.143 -1.873 1.00 0.00 O ATOM 110 CG2 THR A 8 -13.512 -2.732 -0.345 1.00 0.00 C ATOM 0 H THR A 8 -11.660 -1.491 0.852 1.00 0.00 H new ATOM 0 HA THR A 8 -10.123 -2.812 -1.067 1.00 0.00 H new ATOM 0 HB THR A 8 -11.810 -3.919 0.113 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.193 -5.077 -1.655 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.235 -3.529 -0.170 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.395 -2.142 0.564 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.868 -2.090 -1.151 1.00 0.00 H new ATOM 223 N PRO A 17 -2.472 14.477 0.634 1.00 0.00 N ATOM 224 CA PRO A 17 -1.451 15.387 0.122 1.00 0.00 C ATOM 225 C PRO A 17 -2.045 16.649 -0.503 1.00 0.00 C ATOM 226 O PRO A 17 -2.661 16.591 -1.568 1.00 0.00 O ATOM 227 CB PRO A 17 -0.724 14.556 -0.951 1.00 0.00 C ATOM 228 CG PRO A 17 -1.438 13.238 -1.021 1.00 0.00 C ATOM 229 CD PRO A 17 -2.762 13.424 -0.338 1.00 0.00 C ATOM 0 HA PRO A 17 -0.800 15.743 0.920 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.747 15.062 -1.916 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.325 14.416 -0.690 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.578 12.929 -2.057 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.857 12.457 -0.531 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.542 13.722 -1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.101 12.508 0.145 1.00 0.00 H new ATOM 237 N PRO A 18 -1.859 17.815 0.143 1.00 0.00 N ATOM 238 CA PRO A 18 -2.371 19.080 -0.371 1.00 0.00 C ATOM 239 C PRO A 18 -1.500 19.625 -1.497 1.00 0.00 C ATOM 240 O PRO A 18 -1.944 19.745 -2.639 1.00 0.00 O ATOM 241 CB PRO A 18 -2.329 20.008 0.843 1.00 0.00 C ATOM 242 CG PRO A 18 -1.290 19.442 1.756 1.00 0.00 C ATOM 243 CD PRO A 18 -1.125 17.983 1.412 1.00 0.00 C ATOM 0 HA PRO A 18 -3.368 18.978 -0.799 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.076 21.026 0.548 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.300 20.051 1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.345 19.973 1.636 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.591 19.558 2.797 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.074 17.719 1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.533 17.343 2.194 1.00 0.00 H new ATOM 251 N GLY A 19 -0.252 19.938 -1.167 1.00 0.00 N ATOM 252 CA GLY A 19 0.675 20.452 -2.157 1.00 0.00 C ATOM 253 C GLY A 19 2.030 19.779 -2.076 1.00 0.00 C ATOM 254 O GLY A 19 3.018 20.284 -2.608 1.00 0.00 O ATOM 0 H GLY A 19 0.135 19.844 -0.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.258 20.306 -3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.796 21.526 -2.016 1.00 0.00 H new ATOM 258 N GLU A 20 2.070 18.634 -1.405 1.00 0.00 N ATOM 259 CA GLU A 20 3.306 17.873 -1.241 1.00 0.00 C ATOM 260 C GLU A 20 3.094 16.695 -0.290 1.00 0.00 C ATOM 261 O GLU A 20 1.960 16.337 0.023 1.00 0.00 O ATOM 262 CB GLU A 20 4.428 18.777 -0.714 1.00 0.00 C ATOM 263 CG GLU A 20 5.695 18.728 -1.553 1.00 0.00 C ATOM 264 CD GLU A 20 6.843 18.040 -0.840 1.00 0.00 C ATOM 265 OE1 GLU A 20 6.967 18.214 0.391 1.00 0.00 O ATOM 266 OE2 GLU A 20 7.618 17.327 -1.512 1.00 0.00 O ATOM 0 H GLU A 20 1.255 18.209 -0.962 1.00 0.00 H new ATOM 0 HA GLU A 20 3.596 17.484 -2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.067 19.805 -0.676 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.668 18.485 0.308 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.487 18.206 -2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.992 19.744 -1.815 1.00 0.00 H new ATOM 273 N ASN A 21 4.201 16.108 0.164 1.00 0.00 N ATOM 274 CA ASN A 21 4.178 14.973 1.089 1.00 0.00 C ATOM 275 C ASN A 21 3.598 13.703 0.454 1.00 0.00 C ATOM 276 O ASN A 21 3.468 12.678 1.124 1.00 0.00 O ATOM 277 CB ASN A 21 3.430 15.337 2.384 1.00 0.00 C ATOM 278 CG ASN A 21 1.926 15.142 2.298 1.00 0.00 C ATOM 279 OD1 ASN A 21 1.444 14.053 1.994 1.00 0.00 O ATOM 280 ND2 ASN A 21 1.178 16.204 2.572 1.00 0.00 N ATOM 0 H ASN A 21 5.141 16.406 -0.099 1.00 0.00 H new ATOM 0 HA ASN A 21 5.215 14.749 1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.820 14.730 3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.639 16.377 2.633 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.161 16.135 2.535 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.620 17.089 2.820 1.00 0.00 H new ATOM 287 N LEU A 22 3.276 13.765 -0.839 1.00 0.00 N ATOM 288 CA LEU A 22 2.736 12.615 -1.569 1.00 0.00 C ATOM 289 C LEU A 22 1.749 11.798 -0.726 1.00 0.00 C ATOM 290 O LEU A 22 1.224 12.276 0.278 1.00 0.00 O ATOM 291 CB LEU A 22 3.886 11.721 -2.046 1.00 0.00 C ATOM 292 CG LEU A 22 5.193 12.450 -2.383 1.00 0.00 C ATOM 293 CD1 LEU A 22 6.125 11.539 -3.166 1.00 0.00 C ATOM 294 CD2 LEU A 22 4.915 13.729 -3.165 1.00 0.00 C ATOM 0 H LEU A 22 3.381 14.606 -1.407 1.00 0.00 H new ATOM 0 HA LEU A 22 2.183 13.000 -2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.092 10.981 -1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.556 11.175 -2.930 1.00 0.00 H new ATOM 0 HG LEU A 22 5.681 12.723 -1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.047 12.073 -3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.356 10.656 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.641 11.234 -4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.857 14.228 -3.392 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.401 13.483 -4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.288 14.391 -2.568 1.00 0.00 H new ATOM 306 N CYS A 23 1.505 10.560 -1.156 1.00 0.00 N ATOM 307 CA CYS A 23 0.588 9.657 -0.464 1.00 0.00 C ATOM 308 C CYS A 23 1.305 8.371 -0.030 1.00 0.00 C ATOM 309 O CYS A 23 0.760 7.582 0.742 1.00 0.00 O ATOM 310 CB CYS A 23 -0.593 9.306 -1.377 1.00 0.00 C ATOM 311 SG CYS A 23 -2.237 9.626 -0.652 1.00 0.00 S ATOM 0 H CYS A 23 1.935 10.158 -1.989 1.00 0.00 H new ATOM 0 HA CYS A 23 0.220 10.166 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.502 9.875 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.528 8.251 -1.644 1.00 0.00 H new ATOM 316 N TYR A 24 2.527 8.166 -0.534 1.00 0.00 N ATOM 317 CA TYR A 24 3.322 6.978 -0.209 1.00 0.00 C ATOM 318 C TYR A 24 2.483 5.704 -0.316 1.00 0.00 C ATOM 319 O TYR A 24 1.326 5.745 -0.733 1.00 0.00 O ATOM 320 CB TYR A 24 3.918 7.092 1.198 1.00 0.00 C ATOM 321 CG TYR A 24 5.328 7.641 1.233 1.00 0.00 C ATOM 322 CD1 TYR A 24 6.271 7.254 0.292 1.00 0.00 C ATOM 323 CD2 TYR A 24 5.714 8.544 2.216 1.00 0.00 C ATOM 324 CE1 TYR A 24 7.559 7.753 0.327 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.000 9.048 2.257 1.00 0.00 C ATOM 326 CZ TYR A 24 7.918 8.648 1.310 1.00 0.00 C ATOM 327 OH TYR A 24 9.199 9.146 1.345 1.00 0.00 O ATOM 0 H TYR A 24 2.989 8.813 -1.173 1.00 0.00 H new ATOM 0 HA TYR A 24 4.134 6.918 -0.934 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.276 7.733 1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.912 6.106 1.664 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.994 6.552 -0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.997 8.857 2.960 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.281 7.442 -0.414 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.284 9.751 3.026 1.00 0.00 H new ATOM 0 HH TYR A 24 9.778 8.599 0.774 1.00 0.00 H new ATOM 337 N ARG A 25 3.076 4.573 0.061 1.00 0.00 N ATOM 338 CA ARG A 25 2.385 3.286 0.008 1.00 0.00 C ATOM 339 C ARG A 25 3.345 2.139 0.319 1.00 0.00 C ATOM 340 O ARG A 25 4.032 1.634 -0.568 1.00 0.00 O ATOM 341 CB ARG A 25 1.748 3.071 -1.371 1.00 0.00 C ATOM 342 CG ARG A 25 1.185 1.672 -1.579 1.00 0.00 C ATOM 343 CD ARG A 25 0.704 1.474 -3.007 1.00 0.00 C ATOM 344 NE ARG A 25 0.929 0.110 -3.479 1.00 0.00 N ATOM 345 CZ ARG A 25 2.098 -0.331 -3.939 1.00 0.00 C ATOM 346 NH1 ARG A 25 3.149 0.478 -3.990 1.00 0.00 N ATOM 347 NH2 ARG A 25 2.217 -1.587 -4.351 1.00 0.00 N ATOM 0 H ARG A 25 4.034 4.522 0.407 1.00 0.00 H new ATOM 0 HA ARG A 25 1.599 3.298 0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.948 3.798 -1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.494 3.270 -2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.950 0.932 -1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.358 1.505 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.359 1.707 -3.066 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.221 2.174 -3.663 1.00 0.00 H new ATOM 0 HE ARG A 25 0.145 -0.542 -3.455 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.064 1.445 -3.676 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.041 0.133 -4.344 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.413 -2.214 -4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.112 -1.925 -4.704 1.00 0.00 H new ATOM 361 N LYS A 26 3.377 1.727 1.582 1.00 0.00 N ATOM 362 CA LYS A 26 4.244 0.632 2.004 1.00 0.00 C ATOM 363 C LYS A 26 3.858 -0.656 1.283 1.00 0.00 C ATOM 364 O LYS A 26 2.772 -0.759 0.715 1.00 0.00 O ATOM 365 CB LYS A 26 4.141 0.432 3.519 1.00 0.00 C ATOM 366 CG LYS A 26 4.841 -0.819 4.031 1.00 0.00 C ATOM 367 CD LYS A 26 4.789 -0.908 5.548 1.00 0.00 C ATOM 368 CE LYS A 26 5.419 0.311 6.205 1.00 0.00 C ATOM 369 NZ LYS A 26 4.395 1.205 6.814 1.00 0.00 N ATOM 0 H LYS A 26 2.814 2.133 2.330 1.00 0.00 H new ATOM 0 HA LYS A 26 5.273 0.884 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.565 1.303 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.088 0.386 3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.372 -1.702 3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.880 -0.816 3.701 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.752 -1.001 5.872 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.308 -1.808 5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.121 -0.013 6.973 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.992 0.868 5.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.865 2.024 7.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.740 1.535 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.865 0.682 7.540 1.00 0.00 H new ATOM 383 N MET A 27 4.751 -1.637 1.316 1.00 0.00 N ATOM 384 CA MET A 27 4.495 -2.915 0.671 1.00 0.00 C ATOM 385 C MET A 27 5.287 -4.027 1.350 1.00 0.00 C ATOM 386 O MET A 27 6.236 -3.763 2.089 1.00 0.00 O ATOM 387 CB MET A 27 4.858 -2.843 -0.814 1.00 0.00 C ATOM 388 CG MET A 27 4.618 -4.141 -1.568 1.00 0.00 C ATOM 389 SD MET A 27 4.922 -3.982 -3.337 1.00 0.00 S ATOM 390 CE MET A 27 6.713 -4.014 -3.374 1.00 0.00 C ATOM 0 H MET A 27 5.656 -1.571 1.782 1.00 0.00 H new ATOM 0 HA MET A 27 3.432 -3.139 0.764 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.277 -2.049 -1.282 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.908 -2.568 -0.909 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.264 -4.918 -1.161 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.590 -4.465 -1.408 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.082 -3.137 -3.905 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.098 -4.009 -2.354 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.050 -4.916 -3.885 1.00 0.00 H new ATOM 400 N TRP A 28 4.895 -5.271 1.096 1.00 0.00 N ATOM 401 CA TRP A 28 5.574 -6.419 1.686 1.00 0.00 C ATOM 402 C TRP A 28 6.250 -7.266 0.614 1.00 0.00 C ATOM 403 O TRP A 28 7.473 -7.245 0.475 1.00 0.00 O ATOM 404 CB TRP A 28 4.582 -7.271 2.485 1.00 0.00 C ATOM 405 CG TRP A 28 5.066 -7.608 3.862 1.00 0.00 C ATOM 406 CD1 TRP A 28 4.367 -7.481 5.028 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.354 -8.125 4.220 1.00 0.00 C ATOM 408 NE1 TRP A 28 5.140 -7.888 6.088 1.00 0.00 N ATOM 409 CE2 TRP A 28 6.363 -8.288 5.618 1.00 0.00 C ATOM 410 CE3 TRP A 28 7.499 -8.467 3.495 1.00 0.00 C ATOM 411 CZ2 TRP A 28 7.472 -8.777 6.304 1.00 0.00 C ATOM 412 CZ3 TRP A 28 8.599 -8.954 4.176 1.00 0.00 C ATOM 413 CH2 TRP A 28 8.579 -9.104 5.569 1.00 0.00 C ATOM 0 H TRP A 28 4.112 -5.510 0.487 1.00 0.00 H new ATOM 0 HA TRP A 28 6.344 -6.046 2.361 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.634 -6.738 2.561 1.00 0.00 H new ATOM 0 HB3 TRP A 28 4.386 -8.194 1.940 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.354 -7.114 5.106 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.850 -7.892 7.066 1.00 0.00 H new ATOM 0 HE3 TRP A 28 7.524 -8.353 2.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 7.459 -8.894 7.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 9.488 -9.223 3.625 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.455 -9.485 6.073 1.00 0.00 H new ATOM 424 N CYS A 29 5.451 -8.012 -0.142 1.00 0.00 N ATOM 425 CA CYS A 29 5.981 -8.866 -1.198 1.00 0.00 C ATOM 426 C CYS A 29 6.940 -9.905 -0.622 1.00 0.00 C ATOM 427 O CYS A 29 8.073 -10.046 -1.085 1.00 0.00 O ATOM 428 CB CYS A 29 6.697 -8.018 -2.254 1.00 0.00 C ATOM 429 SG CYS A 29 5.638 -7.508 -3.646 1.00 0.00 S ATOM 0 H CYS A 29 4.436 -8.042 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 29 5.148 -9.388 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.102 -7.127 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.544 -8.583 -2.644 1.00 0.00 H new ATOM 434 N ASP A 30 6.481 -10.629 0.394 1.00 0.00 N ATOM 435 CA ASP A 30 7.299 -11.652 1.035 1.00 0.00 C ATOM 436 C ASP A 30 7.160 -12.992 0.322 1.00 0.00 C ATOM 437 O ASP A 30 6.171 -13.244 -0.365 1.00 0.00 O ATOM 438 CB ASP A 30 6.903 -11.806 2.503 1.00 0.00 C ATOM 439 CG ASP A 30 5.428 -12.114 2.674 1.00 0.00 C ATOM 440 OD1 ASP A 30 5.063 -13.308 2.623 1.00 0.00 O ATOM 441 OD2 ASP A 30 4.639 -11.164 2.856 1.00 0.00 O ATOM 0 H ASP A 30 5.547 -10.526 0.791 1.00 0.00 H new ATOM 0 HA ASP A 30 8.340 -11.334 0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.493 -12.604 2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.145 -10.889 3.040 1.00 0.00 H new ATOM 446 N ALA A 31 8.160 -13.853 0.495 1.00 0.00 N ATOM 447 CA ALA A 31 8.151 -15.172 -0.125 1.00 0.00 C ATOM 448 C ALA A 31 8.015 -15.067 -1.642 1.00 0.00 C ATOM 449 O ALA A 31 7.141 -15.695 -2.241 1.00 0.00 O ATOM 450 CB ALA A 31 7.024 -16.015 0.453 1.00 0.00 C ATOM 0 H ALA A 31 8.987 -13.659 1.060 1.00 0.00 H new ATOM 0 HA ALA A 31 9.103 -15.657 0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.027 -16.998 -0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.167 -16.127 1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.069 -15.525 0.263 1.00 0.00 H new ATOM 456 N PHE A 32 8.883 -14.270 -2.257 1.00 0.00 N ATOM 457 CA PHE A 32 8.857 -14.086 -3.705 1.00 0.00 C ATOM 458 C PHE A 32 7.485 -13.601 -4.165 1.00 0.00 C ATOM 459 O PHE A 32 6.564 -14.398 -4.343 1.00 0.00 O ATOM 460 CB PHE A 32 9.211 -15.397 -4.413 1.00 0.00 C ATOM 461 CG PHE A 32 10.167 -15.226 -5.560 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.020 -14.175 -6.452 1.00 0.00 C ATOM 463 CD2 PHE A 32 11.212 -16.117 -5.746 1.00 0.00 C ATOM 464 CE1 PHE A 32 10.898 -14.017 -7.507 1.00 0.00 C ATOM 465 CE2 PHE A 32 12.092 -15.964 -6.801 1.00 0.00 C ATOM 466 CZ PHE A 32 11.935 -14.911 -7.682 1.00 0.00 C ATOM 0 H PHE A 32 9.612 -13.742 -1.777 1.00 0.00 H new ATOM 0 HA PHE A 32 9.597 -13.329 -3.965 1.00 0.00 H new ATOM 0 HB2 PHE A 32 9.647 -16.085 -3.688 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.295 -15.860 -4.781 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.211 -13.472 -6.321 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.340 -16.940 -5.059 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.773 -13.194 -8.195 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.901 -16.666 -6.937 1.00 0.00 H new ATOM 0 HZ PHE A 32 12.622 -14.788 -8.506 1.00 0.00 H new ATOM 476 N CYS A 33 7.353 -12.292 -4.353 1.00 0.00 N ATOM 477 CA CYS A 33 6.091 -11.707 -4.788 1.00 0.00 C ATOM 478 C CYS A 33 5.621 -12.330 -6.099 1.00 0.00 C ATOM 479 O CYS A 33 4.680 -13.123 -6.114 1.00 0.00 O ATOM 480 CB CYS A 33 6.228 -10.190 -4.944 1.00 0.00 C ATOM 481 SG CYS A 33 4.811 -9.245 -4.296 1.00 0.00 S ATOM 0 H CYS A 33 8.104 -11.617 -4.211 1.00 0.00 H new ATOM 0 HA CYS A 33 5.343 -11.916 -4.023 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.133 -9.863 -4.433 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.356 -9.954 -6.000 1.00 0.00 H new ATOM 486 N SER A 34 6.282 -11.968 -7.197 1.00 0.00 N ATOM 487 CA SER A 34 5.932 -12.492 -8.514 1.00 0.00 C ATOM 488 C SER A 34 4.455 -12.243 -8.829 1.00 0.00 C ATOM 489 O SER A 34 4.108 -11.242 -9.458 1.00 0.00 O ATOM 490 CB SER A 34 6.249 -13.988 -8.592 1.00 0.00 C ATOM 491 OG SER A 34 5.687 -14.570 -9.756 1.00 0.00 O ATOM 0 H SER A 34 7.064 -11.313 -7.200 1.00 0.00 H new ATOM 0 HA SER A 34 6.530 -11.967 -9.259 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.329 -14.134 -8.594 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.861 -14.492 -7.707 1.00 0.00 H new ATOM 0 HG SER A 34 5.906 -15.525 -9.782 1.00 0.00 H new ATOM 497 N SER A 35 3.590 -13.152 -8.386 1.00 0.00 N ATOM 498 CA SER A 35 2.156 -13.020 -8.618 1.00 0.00 C ATOM 499 C SER A 35 1.451 -12.498 -7.368 1.00 0.00 C ATOM 500 O SER A 35 0.253 -12.715 -7.181 1.00 0.00 O ATOM 501 CB SER A 35 1.559 -14.368 -9.025 1.00 0.00 C ATOM 502 OG SER A 35 1.484 -15.248 -7.917 1.00 0.00 O ATOM 0 H SER A 35 3.858 -13.987 -7.865 1.00 0.00 H new ATOM 0 HA SER A 35 2.007 -12.304 -9.426 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.563 -14.217 -9.442 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.168 -14.817 -9.809 1.00 0.00 H new ATOM 0 HG SER A 35 1.097 -16.102 -8.203 1.00 0.00 H new ATOM 508 N ARG A 36 2.205 -11.809 -6.516 1.00 0.00 N ATOM 509 CA ARG A 36 1.659 -11.254 -5.284 1.00 0.00 C ATOM 510 C ARG A 36 1.812 -9.735 -5.268 1.00 0.00 C ATOM 511 O ARG A 36 2.043 -9.116 -6.306 1.00 0.00 O ATOM 512 CB ARG A 36 2.358 -11.875 -4.072 1.00 0.00 C ATOM 513 CG ARG A 36 1.415 -12.628 -3.146 1.00 0.00 C ATOM 514 CD ARG A 36 0.870 -13.882 -3.810 1.00 0.00 C ATOM 515 NE ARG A 36 0.680 -14.969 -2.851 1.00 0.00 N ATOM 516 CZ ARG A 36 0.546 -16.246 -3.196 1.00 0.00 C ATOM 517 NH1 ARG A 36 0.577 -16.604 -4.474 1.00 0.00 N ATOM 518 NH2 ARG A 36 0.379 -17.171 -2.260 1.00 0.00 N ATOM 0 H ARG A 36 3.198 -11.622 -6.658 1.00 0.00 H new ATOM 0 HA ARG A 36 0.596 -11.492 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.134 -12.557 -4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.856 -11.087 -3.507 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.941 -12.898 -2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.589 -11.978 -2.859 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.080 -13.653 -4.292 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.556 -14.205 -4.593 1.00 0.00 H new ATOM 0 HE ARG A 36 0.648 -14.734 -1.859 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.704 -15.897 -5.199 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.474 -17.586 -4.731 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.353 -16.902 -1.276 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.276 -18.151 -2.524 1.00 0.00 H new ATOM 532 N GLY A 37 1.683 -9.140 -4.087 1.00 0.00 N ATOM 533 CA GLY A 37 1.812 -7.700 -3.969 1.00 0.00 C ATOM 534 C GLY A 37 0.577 -7.044 -3.379 1.00 0.00 C ATOM 535 O GLY A 37 0.449 -5.819 -3.405 1.00 0.00 O ATOM 0 H GLY A 37 1.492 -9.628 -3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.675 -7.467 -3.345 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.008 -7.276 -4.954 1.00 0.00 H new ATOM 539 N LYS A 38 -0.333 -7.853 -2.843 1.00 0.00 N ATOM 540 CA LYS A 38 -1.557 -7.334 -2.243 1.00 0.00 C ATOM 541 C LYS A 38 -1.295 -6.836 -0.823 1.00 0.00 C ATOM 542 O LYS A 38 -1.936 -7.275 0.132 1.00 0.00 O ATOM 543 CB LYS A 38 -2.641 -8.415 -2.235 1.00 0.00 C ATOM 544 CG LYS A 38 -2.302 -9.607 -1.354 1.00 0.00 C ATOM 545 CD LYS A 38 -2.007 -10.848 -2.181 1.00 0.00 C ATOM 546 CE LYS A 38 -3.206 -11.257 -3.023 1.00 0.00 C ATOM 547 NZ LYS A 38 -4.472 -11.210 -2.241 1.00 0.00 N ATOM 0 H LYS A 38 -0.246 -8.869 -2.812 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.903 -6.492 -2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.578 -7.976 -1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.804 -8.762 -3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.438 -9.368 -0.734 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.133 -9.809 -0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.153 -10.658 -2.831 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.729 -11.669 -1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.287 -10.596 -3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.053 -12.265 -3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.164 -11.862 -2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.283 -11.492 -1.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.854 -10.243 -2.257 1.00 0.00 H new ATOM 627 N GLY A 43 1.181 6.028 3.408 1.00 0.00 N ATOM 628 CA GLY A 43 2.259 6.776 4.025 1.00 0.00 C ATOM 629 C GLY A 43 1.959 8.257 4.157 1.00 0.00 C ATOM 630 O GLY A 43 1.839 8.769 5.269 1.00 0.00 O ATOM 0 HA2 GLY A 43 2.460 6.363 5.014 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.166 6.647 3.435 1.00 0.00 H new ATOM 634 N CYS A 44 1.844 8.957 3.026 1.00 0.00 N ATOM 635 CA CYS A 44 1.566 10.391 3.056 1.00 0.00 C ATOM 636 C CYS A 44 2.562 11.102 3.973 1.00 0.00 C ATOM 637 O CYS A 44 2.297 11.283 5.161 1.00 0.00 O ATOM 638 CB CYS A 44 0.134 10.632 3.541 1.00 0.00 C ATOM 639 SG CYS A 44 -0.455 12.343 3.340 1.00 0.00 S ATOM 0 H CYS A 44 1.938 8.559 2.091 1.00 0.00 H new ATOM 0 HA CYS A 44 1.671 10.795 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.536 9.965 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.071 10.361 4.595 1.00 0.00 H new ATOM 0 HG CYS A 44 0.351 12.989 2.551 1.00 0.00 H new ATOM 644 N ALA A 45 3.713 11.486 3.423 1.00 0.00 N ATOM 645 CA ALA A 45 4.743 12.153 4.214 1.00 0.00 C ATOM 646 C ALA A 45 5.630 13.049 3.357 1.00 0.00 C ATOM 647 O ALA A 45 5.761 12.843 2.151 1.00 0.00 O ATOM 648 CB ALA A 45 5.590 11.122 4.945 1.00 0.00 C ATOM 0 H ALA A 45 3.954 11.348 2.441 1.00 0.00 H new ATOM 0 HA ALA A 45 4.238 12.790 4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.355 11.630 5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.955 10.534 5.608 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.067 10.463 4.220 1.00 0.00 H new ATOM 654 N ALA A 46 6.239 14.045 3.999 1.00 0.00 N ATOM 655 CA ALA A 46 7.119 14.982 3.311 1.00 0.00 C ATOM 656 C ALA A 46 8.542 14.444 3.218 1.00 0.00 C ATOM 657 O ALA A 46 9.413 14.823 4.000 1.00 0.00 O ATOM 658 CB ALA A 46 7.107 16.330 4.017 1.00 0.00 C ATOM 0 H ALA A 46 6.137 14.222 4.998 1.00 0.00 H new ATOM 0 HA ALA A 46 6.745 15.110 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.768 17.021 3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.093 16.730 4.020 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.451 16.206 5.044 1.00 0.00 H new ATOM 664 N THR A 47 8.767 13.559 2.254 1.00 0.00 N ATOM 665 CA THR A 47 10.086 12.966 2.050 1.00 0.00 C ATOM 666 C THR A 47 10.123 12.170 0.747 1.00 0.00 C ATOM 667 O THR A 47 9.129 12.099 0.025 1.00 0.00 O ATOM 668 CB THR A 47 10.453 12.070 3.237 1.00 0.00 C ATOM 669 OG1 THR A 47 11.521 11.201 2.908 1.00 0.00 O ATOM 670 CG2 THR A 47 9.304 11.217 3.730 1.00 0.00 C ATOM 0 H THR A 47 8.054 13.235 1.600 1.00 0.00 H new ATOM 0 HA THR A 47 10.819 13.769 1.979 1.00 0.00 H new ATOM 0 HB THR A 47 10.738 12.760 4.031 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.737 10.641 3.682 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.637 10.609 4.571 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.484 11.860 4.049 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.962 10.566 2.925 1.00 0.00 H new ATOM 678 N CYS A 48 11.276 11.571 0.451 1.00 0.00 N ATOM 679 CA CYS A 48 11.437 10.779 -0.767 1.00 0.00 C ATOM 680 C CYS A 48 12.849 10.220 -0.889 1.00 0.00 C ATOM 681 O CYS A 48 13.013 9.033 -1.158 1.00 0.00 O ATOM 682 CB CYS A 48 11.099 11.611 -2.005 1.00 0.00 C ATOM 683 SG CYS A 48 10.255 10.674 -3.322 1.00 0.00 S ATOM 0 H CYS A 48 12.110 11.619 1.036 1.00 0.00 H new ATOM 0 HA CYS A 48 10.743 9.941 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.467 12.447 -1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.019 12.035 -2.407 1.00 0.00 H new ATOM 688 N PRO A 49 13.893 11.056 -0.697 1.00 0.00 N ATOM 689 CA PRO A 49 15.285 10.599 -0.789 1.00 0.00 C ATOM 690 C PRO A 49 15.521 9.380 0.095 1.00 0.00 C ATOM 691 O PRO A 49 16.145 9.468 1.152 1.00 0.00 O ATOM 692 CB PRO A 49 16.092 11.799 -0.289 1.00 0.00 C ATOM 693 CG PRO A 49 15.218 12.976 -0.556 1.00 0.00 C ATOM 694 CD PRO A 49 13.805 12.494 -0.376 1.00 0.00 C ATOM 0 HA PRO A 49 15.562 10.291 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 49 16.321 11.708 0.773 1.00 0.00 H new ATOM 0 HB3 PRO A 49 17.043 11.884 -0.814 1.00 0.00 H new ATOM 0 HG2 PRO A 49 15.442 13.792 0.131 1.00 0.00 H new ATOM 0 HG3 PRO A 49 15.374 13.357 -1.565 1.00 0.00 H new ATOM 0 HD2 PRO A 49 13.451 12.658 0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 49 13.115 13.013 -1.041 1.00 0.00 H new ATOM 702 N SER A 50 14.983 8.249 -0.341 1.00 0.00 N ATOM 703 CA SER A 50 15.085 7.005 0.401 1.00 0.00 C ATOM 704 C SER A 50 15.827 5.939 -0.404 1.00 0.00 C ATOM 705 O SER A 50 17.016 5.703 -0.188 1.00 0.00 O ATOM 706 CB SER A 50 13.677 6.520 0.761 1.00 0.00 C ATOM 707 OG SER A 50 13.709 5.221 1.326 1.00 0.00 O ATOM 0 H SER A 50 14.466 8.171 -1.217 1.00 0.00 H new ATOM 0 HA SER A 50 15.656 7.184 1.312 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.220 7.214 1.466 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.052 6.515 -0.132 1.00 0.00 H new ATOM 0 HG SER A 50 12.884 5.063 1.830 1.00 0.00 H new ATOM 713 N LYS A 51 15.122 5.301 -1.333 1.00 0.00 N ATOM 714 CA LYS A 51 15.719 4.264 -2.167 1.00 0.00 C ATOM 715 C LYS A 51 16.268 3.123 -1.314 1.00 0.00 C ATOM 716 O LYS A 51 17.281 2.512 -1.654 1.00 0.00 O ATOM 717 CB LYS A 51 16.833 4.860 -3.033 1.00 0.00 C ATOM 718 CG LYS A 51 16.407 5.126 -4.468 1.00 0.00 C ATOM 719 CD LYS A 51 17.596 5.120 -5.416 1.00 0.00 C ATOM 720 CE LYS A 51 18.445 6.370 -5.258 1.00 0.00 C ATOM 721 NZ LYS A 51 17.779 7.569 -5.838 1.00 0.00 N ATOM 0 H LYS A 51 14.137 5.484 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 51 14.942 3.859 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 51 17.172 5.793 -2.584 1.00 0.00 H new ATOM 0 HB3 LYS A 51 17.685 4.180 -3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.688 4.369 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 51 15.901 6.090 -4.525 1.00 0.00 H new ATOM 0 HD2 LYS A 51 18.208 4.238 -5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 51 17.242 5.048 -6.444 1.00 0.00 H new ATOM 0 HE2 LYS A 51 18.645 6.542 -4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 51 19.409 6.219 -5.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 18.452 8.361 -5.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 17.458 7.355 -6.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 16.961 7.829 -5.251 1.00 0.00 H new ATOM 735 N LYS A 52 15.592 2.838 -0.205 1.00 0.00 N ATOM 736 CA LYS A 52 16.014 1.768 0.694 1.00 0.00 C ATOM 737 C LYS A 52 15.924 0.410 0.001 1.00 0.00 C ATOM 738 O LYS A 52 15.253 0.270 -1.021 1.00 0.00 O ATOM 739 CB LYS A 52 15.155 1.767 1.960 1.00 0.00 C ATOM 740 CG LYS A 52 15.775 2.535 3.117 1.00 0.00 C ATOM 741 CD LYS A 52 15.232 3.952 3.197 1.00 0.00 C ATOM 742 CE LYS A 52 15.591 4.614 4.518 1.00 0.00 C ATOM 743 NZ LYS A 52 16.769 5.514 4.386 1.00 0.00 N ATOM 0 H LYS A 52 14.751 3.332 0.093 1.00 0.00 H new ATOM 0 HA LYS A 52 17.053 1.947 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 52 14.181 2.199 1.729 1.00 0.00 H new ATOM 0 HB3 LYS A 52 14.981 0.737 2.270 1.00 0.00 H new ATOM 0 HG2 LYS A 52 15.572 2.013 4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 52 16.858 2.565 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.632 4.543 2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.148 3.934 3.081 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.737 5.185 4.882 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.802 3.847 5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.981 5.946 5.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.591 4.965 4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.559 6.262 3.694 1.00 0.00 H new ATOM 757 N PRO A 53 16.604 -0.613 0.550 1.00 0.00 N ATOM 758 CA PRO A 53 16.597 -1.963 -0.025 1.00 0.00 C ATOM 759 C PRO A 53 15.193 -2.556 -0.081 1.00 0.00 C ATOM 760 O PRO A 53 14.637 -2.754 -1.162 1.00 0.00 O ATOM 761 CB PRO A 53 17.485 -2.775 0.927 1.00 0.00 C ATOM 762 CG PRO A 53 18.293 -1.762 1.667 1.00 0.00 C ATOM 763 CD PRO A 53 17.431 -0.536 1.765 1.00 0.00 C ATOM 0 HA PRO A 53 16.953 -1.965 -1.055 1.00 0.00 H new ATOM 0 HB2 PRO A 53 16.884 -3.375 1.610 1.00 0.00 H new ATOM 0 HB3 PRO A 53 18.126 -3.464 0.377 1.00 0.00 H new ATOM 0 HG2 PRO A 53 18.565 -2.128 2.657 1.00 0.00 H new ATOM 0 HG3 PRO A 53 19.223 -1.544 1.141 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.822 -0.543 2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.028 0.376 1.790 1.00 0.00 H new ATOM 771 N TYR A 54 14.624 -2.840 1.087 1.00 0.00 N ATOM 772 CA TYR A 54 13.275 -3.413 1.162 1.00 0.00 C ATOM 773 C TYR A 54 12.211 -2.360 0.853 1.00 0.00 C ATOM 774 O TYR A 54 11.047 -2.692 0.631 1.00 0.00 O ATOM 775 CB TYR A 54 13.035 -4.009 2.554 1.00 0.00 C ATOM 776 CG TYR A 54 14.153 -3.683 3.502 1.00 0.00 C ATOM 777 CD1 TYR A 54 15.253 -4.514 3.610 1.00 0.00 C ATOM 778 CD2 TYR A 54 14.134 -2.510 4.237 1.00 0.00 C ATOM 779 CE1 TYR A 54 16.308 -4.190 4.431 1.00 0.00 C ATOM 780 CE2 TYR A 54 15.180 -2.178 5.068 1.00 0.00 C ATOM 781 CZ TYR A 54 16.270 -3.020 5.163 1.00 0.00 C ATOM 782 OH TYR A 54 17.322 -2.689 5.985 1.00 0.00 O ATOM 0 H TYR A 54 15.069 -2.686 1.992 1.00 0.00 H new ATOM 0 HA TYR A 54 13.199 -4.202 0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 54 12.096 -3.628 2.955 1.00 0.00 H new ATOM 0 HB3 TYR A 54 12.931 -5.091 2.473 1.00 0.00 H new ATOM 0 HD1 TYR A 54 15.284 -5.431 3.041 1.00 0.00 H new ATOM 0 HD2 TYR A 54 13.286 -1.846 4.157 1.00 0.00 H new ATOM 0 HE1 TYR A 54 17.162 -4.848 4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 54 15.148 -1.264 5.642 1.00 0.00 H new ATOM 0 HH TYR A 54 17.136 -1.834 6.427 1.00 0.00 H new ATOM 838 N THR A 58 8.273 3.531 -0.690 1.00 0.00 N ATOM 839 CA THR A 58 8.285 3.979 -2.081 1.00 0.00 C ATOM 840 C THR A 58 7.358 5.174 -2.288 1.00 0.00 C ATOM 841 O THR A 58 6.147 5.077 -2.085 1.00 0.00 O ATOM 842 CB THR A 58 7.876 2.835 -3.012 1.00 0.00 C ATOM 843 OG1 THR A 58 8.022 1.582 -2.365 1.00 0.00 O ATOM 844 CG2 THR A 58 8.687 2.788 -4.291 1.00 0.00 C ATOM 0 HA THR A 58 9.301 4.291 -2.320 1.00 0.00 H new ATOM 0 HB THR A 58 6.834 3.028 -3.266 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.142 1.723 -1.403 1.00 0.00 H new ATOM 0 HG21 THR A 58 8.348 1.955 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 58 8.556 3.721 -4.839 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.741 2.654 -4.049 1.00 0.00 H new ATOM 852 N CYS A 59 7.934 6.302 -2.701 1.00 0.00 N ATOM 853 CA CYS A 59 7.161 7.519 -2.945 1.00 0.00 C ATOM 854 C CYS A 59 5.970 7.235 -3.853 1.00 0.00 C ATOM 855 O CYS A 59 6.083 6.485 -4.823 1.00 0.00 O ATOM 856 CB CYS A 59 8.053 8.597 -3.567 1.00 0.00 C ATOM 857 SG CYS A 59 8.675 9.824 -2.370 1.00 0.00 S ATOM 0 H CYS A 59 8.935 6.398 -2.874 1.00 0.00 H new ATOM 0 HA CYS A 59 6.783 7.879 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.902 8.116 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.492 9.115 -4.345 1.00 0.00 H new ATOM 862 N CYS A 60 4.825 7.831 -3.533 1.00 0.00 N ATOM 863 CA CYS A 60 3.618 7.626 -4.324 1.00 0.00 C ATOM 864 C CYS A 60 3.203 8.899 -5.063 1.00 0.00 C ATOM 865 O CYS A 60 3.522 9.076 -6.239 1.00 0.00 O ATOM 866 CB CYS A 60 2.470 7.138 -3.438 1.00 0.00 C ATOM 867 SG CYS A 60 0.974 6.706 -4.382 1.00 0.00 S ATOM 0 H CYS A 60 4.709 8.456 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 60 3.844 6.863 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.800 6.266 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.224 7.914 -2.713 1.00 0.00 H new ATOM 872 N SER A 61 2.478 9.776 -4.371 1.00 0.00 N ATOM 873 CA SER A 61 2.005 11.023 -4.961 1.00 0.00 C ATOM 874 C SER A 61 0.998 10.730 -6.075 1.00 0.00 C ATOM 875 O SER A 61 0.265 9.745 -6.003 1.00 0.00 O ATOM 876 CB SER A 61 3.188 11.847 -5.482 1.00 0.00 C ATOM 877 OG SER A 61 2.750 13.067 -6.054 1.00 0.00 O ATOM 0 H SER A 61 2.205 9.643 -3.397 1.00 0.00 H new ATOM 0 HA SER A 61 1.499 11.611 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.879 12.053 -4.665 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.737 11.270 -6.226 1.00 0.00 H new ATOM 0 HG SER A 61 3.204 13.208 -6.911 1.00 0.00 H new ATOM 883 N THR A 62 0.956 11.585 -7.101 1.00 0.00 N ATOM 884 CA THR A 62 0.031 11.411 -8.223 1.00 0.00 C ATOM 885 C THR A 62 -1.397 11.156 -7.730 1.00 0.00 C ATOM 886 O THR A 62 -2.184 12.092 -7.594 1.00 0.00 O ATOM 887 CB THR A 62 0.496 10.284 -9.168 1.00 0.00 C ATOM 888 OG1 THR A 62 -0.611 9.587 -9.711 1.00 0.00 O ATOM 889 CG2 THR A 62 1.405 9.259 -8.521 1.00 0.00 C ATOM 0 H THR A 62 1.555 12.407 -7.177 1.00 0.00 H new ATOM 0 HA THR A 62 0.030 12.341 -8.791 1.00 0.00 H new ATOM 0 HB THR A 62 1.065 10.800 -9.941 1.00 0.00 H new ATOM 0 HG1 THR A 62 -1.267 10.230 -10.052 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.683 8.504 -9.256 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.303 9.752 -8.149 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.883 8.782 -7.691 1.00 0.00 H new ATOM 897 N ASP A 63 -1.733 9.895 -7.465 1.00 0.00 N ATOM 898 CA ASP A 63 -3.072 9.554 -6.992 1.00 0.00 C ATOM 899 C ASP A 63 -3.068 8.268 -6.166 1.00 0.00 C ATOM 900 O ASP A 63 -3.435 7.205 -6.660 1.00 0.00 O ATOM 901 CB ASP A 63 -4.031 9.409 -8.176 1.00 0.00 C ATOM 902 CG ASP A 63 -3.475 8.516 -9.268 1.00 0.00 C ATOM 903 OD1 ASP A 63 -3.575 7.277 -9.132 1.00 0.00 O ATOM 904 OD2 ASP A 63 -2.944 9.054 -10.262 1.00 0.00 O ATOM 0 H ASP A 63 -1.103 9.100 -7.569 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.410 10.366 -6.348 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -4.978 9.000 -7.824 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -4.243 10.395 -8.590 1.00 0.00 H new ATOM 909 N LYS A 64 -2.657 8.380 -4.903 1.00 0.00 N ATOM 910 CA LYS A 64 -2.612 7.234 -3.985 1.00 0.00 C ATOM 911 C LYS A 64 -2.091 5.963 -4.651 1.00 0.00 C ATOM 912 O LYS A 64 -2.382 4.858 -4.193 1.00 0.00 O ATOM 913 CB LYS A 64 -4.003 6.965 -3.414 1.00 0.00 C ATOM 914 CG LYS A 64 -4.011 6.689 -1.920 1.00 0.00 C ATOM 915 CD LYS A 64 -3.578 5.265 -1.615 1.00 0.00 C ATOM 916 CE LYS A 64 -2.091 5.190 -1.310 1.00 0.00 C ATOM 917 NZ LYS A 64 -1.607 3.784 -1.255 1.00 0.00 N ATOM 0 H LYS A 64 -2.348 9.258 -4.487 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.917 7.499 -3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.642 7.824 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.440 6.112 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.345 7.389 -1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.012 6.859 -1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.145 4.885 -0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.809 4.623 -2.465 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.536 5.736 -2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.890 5.681 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.954 3.673 -0.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.417 3.143 -1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.112 3.553 -2.140 1.00 0.00 H new ATOM 931 N CYS A 65 -1.324 6.112 -5.723 1.00 0.00 N ATOM 932 CA CYS A 65 -0.771 4.965 -6.439 1.00 0.00 C ATOM 933 C CYS A 65 -1.873 4.192 -7.174 1.00 0.00 C ATOM 934 O CYS A 65 -1.691 3.771 -8.316 1.00 0.00 O ATOM 935 CB CYS A 65 -0.021 4.010 -5.490 1.00 0.00 C ATOM 936 SG CYS A 65 0.651 4.749 -3.952 1.00 0.00 S ATOM 0 H CYS A 65 -1.069 7.017 -6.118 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.062 5.358 -7.167 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -0.698 3.202 -5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.804 3.559 -6.041 1.00 0.00 H new ATOM 941 N ASN A 66 -3.012 4.004 -6.506 1.00 0.00 N ATOM 942 CA ASN A 66 -4.142 3.281 -7.077 1.00 0.00 C ATOM 943 C ASN A 66 -3.752 1.866 -7.497 1.00 0.00 C ATOM 944 O ASN A 66 -3.990 1.460 -8.636 1.00 0.00 O ATOM 945 CB ASN A 66 -4.720 4.045 -8.269 1.00 0.00 C ATOM 946 CG ASN A 66 -6.238 4.011 -8.294 1.00 0.00 C ATOM 947 OD1 ASN A 66 -6.846 3.766 -9.335 1.00 0.00 O ATOM 948 ND2 ASN A 66 -6.859 4.256 -7.143 1.00 0.00 N ATOM 0 H ASN A 66 -3.174 4.348 -5.559 1.00 0.00 H new ATOM 0 HA ASN A 66 -4.905 3.201 -6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -4.383 5.081 -8.232 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -4.334 3.617 -9.194 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -7.878 4.245 -7.101 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -6.316 4.455 -6.303 1.00 0.00 H new ATOM 955 N PRO A 67 -3.159 1.080 -6.578 1.00 0.00 N ATOM 956 CA PRO A 67 -2.757 -0.289 -6.847 1.00 0.00 C ATOM 957 C PRO A 67 -3.853 -1.278 -6.469 1.00 0.00 C ATOM 958 O PRO A 67 -4.442 -1.930 -7.332 1.00 0.00 O ATOM 959 CB PRO A 67 -1.532 -0.471 -5.945 1.00 0.00 C ATOM 960 CG PRO A 67 -1.611 0.612 -4.905 1.00 0.00 C ATOM 961 CD PRO A 67 -2.839 1.443 -5.197 1.00 0.00 C ATOM 0 HA PRO A 67 -2.554 -0.470 -7.903 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -1.534 -1.457 -5.481 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -0.610 -0.391 -6.520 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.671 0.179 -3.906 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.715 1.232 -4.930 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.658 1.207 -4.517 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.638 2.510 -5.096 1.00 0.00 H new ATOM 969 N HIS A 68 -4.135 -1.370 -5.171 1.00 0.00 N ATOM 970 CA HIS A 68 -5.174 -2.263 -4.672 1.00 0.00 C ATOM 971 C HIS A 68 -4.893 -3.710 -5.071 1.00 0.00 C ATOM 972 O HIS A 68 -4.044 -3.967 -5.926 1.00 0.00 O ATOM 973 CB HIS A 68 -6.535 -1.813 -5.208 1.00 0.00 C ATOM 974 CG HIS A 68 -7.027 -0.547 -4.578 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.264 -0.424 -3.225 1.00 0.00 N ATOM 976 CD2 HIS A 68 -7.321 0.659 -5.120 1.00 0.00 C ATOM 977 CE1 HIS A 68 -7.683 0.801 -2.962 1.00 0.00 C ATOM 978 NE2 HIS A 68 -7.726 1.478 -4.095 1.00 0.00 N ATOM 0 H HIS A 68 -3.657 -0.835 -4.446 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.182 -2.216 -3.583 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.465 -1.671 -6.286 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.265 -2.604 -5.037 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.250 0.927 -6.164 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.946 1.184 -1.987 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.014 2.452 -4.193 1.00 0.00 H new ATOM 987 N PRO A 69 -5.599 -4.679 -4.452 1.00 0.00 N ATOM 988 CA PRO A 69 -5.423 -6.104 -4.739 1.00 0.00 C ATOM 989 C PRO A 69 -5.111 -6.386 -6.204 1.00 0.00 C ATOM 990 O PRO A 69 -5.863 -6.001 -7.099 1.00 0.00 O ATOM 991 CB PRO A 69 -6.779 -6.677 -4.352 1.00 0.00 C ATOM 992 CG PRO A 69 -7.198 -5.852 -3.184 1.00 0.00 C ATOM 993 CD PRO A 69 -6.631 -4.469 -3.412 1.00 0.00 C ATOM 0 HA PRO A 69 -4.578 -6.536 -4.203 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -7.493 -6.601 -5.172 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -6.706 -7.733 -4.090 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -8.284 -5.818 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.822 -6.277 -2.253 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -7.399 -3.771 -3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -6.201 -4.057 -2.499 1.00 0.00 H new ATOM 1001 N LYS A 70 -3.992 -7.061 -6.436 1.00 0.00 N ATOM 1002 CA LYS A 70 -3.569 -7.400 -7.789 1.00 0.00 C ATOM 1003 C LYS A 70 -3.961 -8.833 -8.149 1.00 0.00 C ATOM 1004 O LYS A 70 -3.806 -9.258 -9.295 1.00 0.00 O ATOM 1005 CB LYS A 70 -2.053 -7.214 -7.946 1.00 0.00 C ATOM 1006 CG LYS A 70 -1.249 -7.521 -6.688 1.00 0.00 C ATOM 1007 CD LYS A 70 -1.404 -8.973 -6.264 1.00 0.00 C ATOM 1008 CE LYS A 70 -0.838 -9.924 -7.308 1.00 0.00 C ATOM 1009 NZ LYS A 70 -1.803 -11.003 -7.660 1.00 0.00 N ATOM 0 H LYS A 70 -3.360 -7.385 -5.704 1.00 0.00 H new ATOM 0 HA LYS A 70 -4.080 -6.723 -8.474 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -1.702 -7.857 -8.753 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -1.854 -6.186 -8.248 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -0.196 -7.304 -6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.576 -6.868 -5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -0.896 -9.131 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.459 -9.195 -6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.577 -9.364 -8.206 1.00 0.00 H new ATOM 0 HE3 LYS A 70 0.083 -10.369 -6.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -1.284 -11.884 -7.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.460 -11.153 -6.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.339 -10.727 -8.507 1.00 0.00 H new ATOM 1023 N GLN A 71 -4.469 -9.574 -7.166 1.00 0.00 N ATOM 1024 CA GLN A 71 -4.882 -10.956 -7.385 1.00 0.00 C ATOM 1025 C GLN A 71 -6.221 -11.029 -8.119 1.00 0.00 C ATOM 1026 O GLN A 71 -6.585 -12.075 -8.655 1.00 0.00 O ATOM 1027 CB GLN A 71 -4.978 -11.694 -6.049 1.00 0.00 C ATOM 1028 CG GLN A 71 -5.388 -13.152 -6.182 1.00 0.00 C ATOM 1029 CD GLN A 71 -4.523 -14.079 -5.350 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -4.590 -14.072 -4.121 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -3.703 -14.883 -6.017 1.00 0.00 N ATOM 0 H GLN A 71 -4.604 -9.240 -6.212 1.00 0.00 H new ATOM 0 HA GLN A 71 -4.128 -11.435 -8.010 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -4.013 -11.642 -5.546 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -5.698 -11.180 -5.412 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -6.429 -13.262 -5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -5.329 -13.448 -7.229 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -3.680 -14.856 -7.036 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -3.097 -15.528 -5.510 1.00 0.00 H new ATOM 1301 N CYS B 192 -8.097 -6.125 0.731 1.00 0.00 N ATOM 1302 CA CYS B 192 -9.130 -6.832 -0.021 1.00 0.00 C ATOM 1303 C CYS B 192 -10.498 -6.295 0.264 1.00 0.00 C ATOM 1304 O CYS B 192 -11.274 -5.983 -0.640 1.00 0.00 O ATOM 1305 CB CYS B 192 -9.131 -8.341 0.326 1.00 0.00 C ATOM 1306 SG CYS B 192 -10.382 -8.926 1.565 1.00 0.00 S ATOM 0 HA CYS B 192 -8.895 -6.683 -1.075 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -9.283 -8.900 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -8.140 -8.603 0.697 1.00 0.00 H new ATOM 1311 N CYS B 193 -10.822 -6.324 1.533 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.145 -5.979 1.972 1.00 0.00 C ATOM 1313 C CYS B 193 -12.154 -5.466 3.412 1.00 0.00 C ATOM 1314 O CYS B 193 -12.065 -6.250 4.358 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.993 -7.253 1.845 1.00 0.00 C ATOM 1316 SG CYS B 193 -12.242 -8.561 0.775 1.00 0.00 S ATOM 0 H CYS B 193 -10.181 -6.585 2.282 1.00 0.00 H new ATOM 0 HA CYS B 193 -12.545 -5.170 1.362 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -13.160 -7.665 2.840 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -13.970 -6.987 1.442 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.272 -4.138 3.602 1.00 0.00 N ATOM 1322 CA PRO B 194 -12.303 -3.540 4.928 1.00 0.00 C ATOM 1323 C PRO B 194 -13.689 -3.617 5.556 1.00 0.00 C ATOM 1324 O PRO B 194 -13.887 -4.319 6.547 1.00 0.00 O ATOM 1325 CB PRO B 194 -11.894 -2.089 4.682 1.00 0.00 C ATOM 1326 CG PRO B 194 -12.217 -1.806 3.250 1.00 0.00 C ATOM 1327 CD PRO B 194 -12.395 -3.128 2.541 1.00 0.00 C ATOM 0 HA PRO B 194 -11.646 -4.057 5.627 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -12.435 -1.414 5.345 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -10.832 -1.945 4.878 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -13.125 -1.208 3.175 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -11.417 -1.229 2.786 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -13.366 -3.186 2.049 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -11.638 -3.269 1.770 1.00 0.00 H new ATOM 1335 N ASP B 195 -14.654 -2.900 4.980 1.00 0.00 N ATOM 1336 CA ASP B 195 -16.012 -2.921 5.517 1.00 0.00 C ATOM 1337 C ASP B 195 -17.025 -2.187 4.632 1.00 0.00 C ATOM 1338 O ASP B 195 -18.133 -1.893 5.083 1.00 0.00 O ATOM 1339 CB ASP B 195 -16.026 -2.316 6.922 1.00 0.00 C ATOM 1340 CG ASP B 195 -15.312 -0.979 6.981 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -15.839 0.001 6.415 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -14.226 -0.913 7.593 1.00 0.00 O ATOM 0 H ASP B 195 -14.524 -2.309 4.159 1.00 0.00 H new ATOM 0 HA ASP B 195 -16.317 -3.967 5.549 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -17.058 -2.189 7.250 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -15.553 -3.009 7.618 1.00 0.00 H new ATOM 1347 N THR B 196 -16.671 -1.889 3.381 1.00 0.00 N ATOM 1348 CA THR B 196 -17.600 -1.197 2.497 1.00 0.00 C ATOM 1349 C THR B 196 -17.430 -1.622 1.044 1.00 0.00 C ATOM 1350 O THR B 196 -17.630 -0.819 0.136 1.00 0.00 O ATOM 1351 CB THR B 196 -17.428 0.319 2.642 1.00 0.00 C ATOM 1352 OG1 THR B 196 -18.095 1.009 1.601 1.00 0.00 O ATOM 1353 CG2 THR B 196 -15.981 0.762 2.638 1.00 0.00 C ATOM 0 H THR B 196 -15.766 -2.112 2.966 1.00 0.00 H new ATOM 0 HA THR B 196 -18.612 -1.473 2.794 1.00 0.00 H new ATOM 0 HB THR B 196 -17.862 0.563 3.612 1.00 0.00 H new ATOM 0 HG1 THR B 196 -17.689 0.774 0.740 1.00 0.00 H new ATOM 0 HG21 THR B 196 -15.932 1.846 2.744 1.00 0.00 H new ATOM 0 HG22 THR B 196 -15.454 0.292 3.468 1.00 0.00 H new ATOM 0 HG23 THR B 196 -15.513 0.468 1.699 1.00 0.00 H new ATOM 1361 N PRO B 197 -17.140 -2.914 0.783 1.00 0.00 N ATOM 1362 CA PRO B 197 -17.045 -3.414 -0.587 1.00 0.00 C ATOM 1363 C PRO B 197 -18.444 -3.489 -1.197 1.00 0.00 C ATOM 1364 O PRO B 197 -18.668 -4.120 -2.230 1.00 0.00 O ATOM 1365 CB PRO B 197 -16.456 -4.813 -0.414 1.00 0.00 C ATOM 1366 CG PRO B 197 -16.912 -5.243 0.937 1.00 0.00 C ATOM 1367 CD PRO B 197 -16.971 -3.993 1.777 1.00 0.00 C ATOM 0 HA PRO B 197 -16.444 -2.785 -1.245 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -16.812 -5.492 -1.188 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -15.368 -4.797 -0.480 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -17.889 -5.723 0.884 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -16.223 -5.970 1.368 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -17.802 -4.023 2.482 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -16.061 -3.860 2.362 1.00 0.00 H new ATOM 1375 N TYR B 198 -19.376 -2.838 -0.503 1.00 0.00 N ATOM 1376 CA TYR B 198 -20.773 -2.787 -0.872 1.00 0.00 C ATOM 1377 C TYR B 198 -21.017 -1.764 -1.979 1.00 0.00 C ATOM 1378 O TYR B 198 -21.303 -2.185 -3.118 1.00 0.00 O ATOM 1379 CB TYR B 198 -21.569 -2.413 0.384 1.00 0.00 C ATOM 1380 CG TYR B 198 -23.069 -2.604 0.260 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -23.645 -3.077 -0.917 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -23.911 -2.309 1.325 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.011 -3.248 -1.023 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -25.279 -2.479 1.224 1.00 0.00 C ATOM 1385 CZ TYR B 198 -25.823 -2.949 0.049 1.00 0.00 C ATOM 1386 OH TYR B 198 -27.184 -3.119 -0.055 1.00 0.00 O ATOM 0 H TYR B 198 -19.166 -2.321 0.351 1.00 0.00 H new ATOM 0 HA TYR B 198 -21.090 -3.756 -1.257 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -21.207 -3.012 1.220 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -21.368 -1.370 0.629 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -23.013 -3.314 -1.760 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -23.489 -1.940 2.248 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -25.441 -3.615 -1.943 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -25.918 -2.244 2.062 1.00 0.00 H new ATOM 0 HH TYR B 198 -27.611 -2.864 0.789 1.00 0.00 H new