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 4 HIS :FLIP no HD1:sc= -0.225 F(o=-2.8,f=-0.91) USER MOD Set 1.2: A 66 ASN :FLIP amide:sc= -0.682 F(o=-3.2,f=-0.91) USER MOD Set 2.1: A 34 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ -162:sc= -1.37 (180deg=-1.8) USER MOD Single : A 5 THR OG1 : rot 29:sc= 0.0696 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -21:sc= 0.744 USER MOD Single : A 21 ASN :FLIP amide:sc= -1.22! F(o=-2,f=-1.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 153:sc= -2.75 (180deg=-4.04!) USER MOD Single : A 38 LYS NZ :NH3+ 152:sc= -0.229 (180deg=-1.16!) USER MOD Single : A 44 CYS SG : rot 170:sc= -4.96 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.254 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 30:sc= 1.36 USER MOD Single : A 61 SER OG : rot -85:sc= 0.322 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.043) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.26) USER MOD Single : B 196 THR OG1 : rot 180:sc= -0.532 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.750 17.045 -6.869 1.00 0.00 N ATOM 2 CA ILE A 1 -2.321 15.689 -7.087 1.00 0.00 C ATOM 3 C ILE A 1 -2.858 15.112 -5.782 1.00 0.00 C ATOM 4 O ILE A 1 -2.100 14.861 -4.846 1.00 0.00 O ATOM 5 CB ILE A 1 -1.276 14.710 -7.671 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.197 15.460 -8.458 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.958 13.681 -8.558 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.715 16.129 -9.713 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.672 17.540 -7.781 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.371 17.585 -6.234 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.806 16.960 -6.440 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.133 15.804 -7.805 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.792 14.196 -6.841 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.252 16.215 -7.813 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.594 14.761 -8.729 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.211 12.998 -8.963 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.684 13.119 -7.971 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.468 14.188 -9.377 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.105 16.640 -10.218 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.138 15.376 -10.378 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.485 16.853 -9.448 1.00 0.00 H new ATOM 22 N VAL A 2 -4.170 14.908 -5.725 1.00 0.00 N ATOM 23 CA VAL A 2 -4.808 14.364 -4.531 1.00 0.00 C ATOM 24 C VAL A 2 -5.006 12.853 -4.658 1.00 0.00 C ATOM 25 O VAL A 2 -5.212 12.333 -5.755 1.00 0.00 O ATOM 26 CB VAL A 2 -6.158 15.069 -4.257 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.220 14.088 -3.778 1.00 0.00 C ATOM 28 CG2 VAL A 2 -5.966 16.187 -3.243 1.00 0.00 C ATOM 0 H VAL A 2 -4.812 15.111 -6.491 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.148 14.551 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.510 15.495 -5.196 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.153 14.622 -3.597 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.381 13.325 -4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.888 13.614 -2.854 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.922 16.677 -3.057 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.584 15.771 -2.311 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.255 16.915 -3.634 1.00 0.00 H new ATOM 38 N CYS A 3 -4.916 12.151 -3.531 1.00 0.00 N ATOM 39 CA CYS A 3 -5.055 10.708 -3.514 1.00 0.00 C ATOM 40 C CYS A 3 -6.106 10.236 -2.507 1.00 0.00 C ATOM 41 O CYS A 3 -5.951 10.422 -1.300 1.00 0.00 O ATOM 42 CB CYS A 3 -3.704 10.100 -3.168 1.00 0.00 C ATOM 43 SG CYS A 3 -3.078 10.565 -1.519 1.00 0.00 S ATOM 0 H CYS A 3 -4.746 12.567 -2.615 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.390 10.384 -4.499 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.782 9.014 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.977 10.406 -3.920 1.00 0.00 H new ATOM 48 N HIS A 4 -7.172 9.611 -3.013 1.00 0.00 N ATOM 49 CA HIS A 4 -8.239 9.095 -2.159 1.00 0.00 C ATOM 50 C HIS A 4 -7.672 8.324 -0.968 1.00 0.00 C ATOM 51 O HIS A 4 -6.488 7.984 -0.945 1.00 0.00 O ATOM 52 CB HIS A 4 -9.174 8.194 -2.968 1.00 0.00 C ATOM 53 CG HIS A 4 -8.522 6.939 -3.463 1.00 0.00 C ATOM 54 ND1 HIS A 4 -7.218 6.576 -3.509 1.00 0.00 N flip ATOM 55 CD2 HIS A 4 -9.231 5.880 -3.989 1.00 0.00 C flip ATOM 56 CE1 HIS A 4 -7.165 5.318 -4.057 1.00 0.00 C flip ATOM 57 NE2 HIS A 4 -8.392 4.920 -4.337 1.00 0.00 N flip ATOM 0 H HIS A 4 -7.317 9.451 -4.010 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.802 9.946 -1.775 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -10.032 7.928 -2.351 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.557 8.755 -3.821 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -10.305 5.841 -4.099 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.265 4.747 -4.231 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.649 4.024 -4.751 1.00 0.00 H new ATOM 66 N THR A 5 -8.521 8.053 0.018 1.00 0.00 N ATOM 67 CA THR A 5 -8.096 7.325 1.210 1.00 0.00 C ATOM 68 C THR A 5 -8.252 5.821 1.014 1.00 0.00 C ATOM 69 O THR A 5 -9.330 5.339 0.666 1.00 0.00 O ATOM 70 CB THR A 5 -8.901 7.780 2.429 1.00 0.00 C ATOM 71 OG1 THR A 5 -10.289 7.787 2.140 1.00 0.00 O ATOM 72 CG2 THR A 5 -8.524 9.163 2.914 1.00 0.00 C ATOM 0 H THR A 5 -9.504 8.325 0.016 1.00 0.00 H new ATOM 0 HA THR A 5 -7.042 7.543 1.380 1.00 0.00 H new ATOM 0 HB THR A 5 -8.666 7.062 3.215 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.484 7.112 1.457 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.133 9.423 3.780 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.471 9.176 3.194 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.697 9.887 2.118 1.00 0.00 H new ATOM 80 N THR A 6 -7.169 5.084 1.238 1.00 0.00 N ATOM 81 CA THR A 6 -7.188 3.633 1.086 1.00 0.00 C ATOM 82 C THR A 6 -6.810 2.940 2.391 1.00 0.00 C ATOM 83 O THR A 6 -6.267 1.836 2.382 1.00 0.00 O ATOM 84 CB THR A 6 -6.232 3.200 -0.028 1.00 0.00 C ATOM 85 OG1 THR A 6 -6.013 4.260 -0.942 1.00 0.00 O ATOM 86 CG2 THR A 6 -6.734 2.010 -0.816 1.00 0.00 C ATOM 0 H THR A 6 -6.268 5.467 1.525 1.00 0.00 H new ATOM 0 HA THR A 6 -8.203 3.338 0.820 1.00 0.00 H new ATOM 0 HB THR A 6 -5.308 2.918 0.477 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.398 3.964 -1.645 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.010 1.754 -1.590 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.865 1.160 -0.147 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.689 2.257 -1.280 1.00 0.00 H new ATOM 94 N ALA A 7 -7.103 3.594 3.514 1.00 0.00 N ATOM 95 CA ALA A 7 -6.794 3.031 4.827 1.00 0.00 C ATOM 96 C ALA A 7 -7.265 1.583 4.927 1.00 0.00 C ATOM 97 O ALA A 7 -6.671 0.770 5.636 1.00 0.00 O ATOM 98 CB ALA A 7 -7.432 3.872 5.923 1.00 0.00 C ATOM 0 H ALA A 7 -7.552 4.510 3.541 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.712 3.044 4.957 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.195 3.442 6.896 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.046 4.890 5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.513 3.887 5.787 1.00 0.00 H new ATOM 104 N THR A 8 -8.335 1.272 4.205 1.00 0.00 N ATOM 105 CA THR A 8 -8.897 -0.073 4.194 1.00 0.00 C ATOM 106 C THR A 8 -9.873 -0.227 3.034 1.00 0.00 C ATOM 107 O THR A 8 -9.604 -0.943 2.070 1.00 0.00 O ATOM 108 CB THR A 8 -9.605 -0.369 5.517 1.00 0.00 C ATOM 109 OG1 THR A 8 -8.712 -0.231 6.608 1.00 0.00 O ATOM 110 CG2 THR A 8 -10.195 -1.761 5.581 1.00 0.00 C ATOM 0 H THR A 8 -8.834 1.938 3.616 1.00 0.00 H new ATOM 0 HA THR A 8 -8.082 -0.786 4.068 1.00 0.00 H new ATOM 0 HB THR A 8 -10.416 0.356 5.578 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.789 -0.308 6.287 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.682 -1.906 6.545 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.927 -1.883 4.783 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.401 -2.498 5.461 1.00 0.00 H new ATOM 223 N PRO A 17 -1.769 13.957 1.932 1.00 0.00 N ATOM 224 CA PRO A 17 -0.390 14.423 1.952 1.00 0.00 C ATOM 225 C PRO A 17 -0.190 15.783 1.280 1.00 0.00 C ATOM 226 O PRO A 17 0.289 15.853 0.147 1.00 0.00 O ATOM 227 CB PRO A 17 0.306 13.334 1.146 1.00 0.00 C ATOM 228 CG PRO A 17 -0.706 12.906 0.124 1.00 0.00 C ATOM 229 CD PRO A 17 -2.071 13.296 0.653 1.00 0.00 C ATOM 0 HA PRO A 17 -0.019 14.574 2.966 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.212 13.711 0.672 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.603 12.500 1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.513 13.388 -0.834 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.652 11.830 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.590 13.966 -0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.711 12.425 0.793 1.00 0.00 H new ATOM 237 N PRO A 18 -0.527 16.889 1.967 1.00 0.00 N ATOM 238 CA PRO A 18 -0.346 18.232 1.413 1.00 0.00 C ATOM 239 C PRO A 18 1.129 18.578 1.287 1.00 0.00 C ATOM 240 O PRO A 18 1.977 17.932 1.901 1.00 0.00 O ATOM 241 CB PRO A 18 -1.019 19.143 2.439 1.00 0.00 C ATOM 242 CG PRO A 18 -0.965 18.376 3.715 1.00 0.00 C ATOM 243 CD PRO A 18 -1.086 16.926 3.330 1.00 0.00 C ATOM 0 HA PRO A 18 -0.767 18.329 0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.496 20.095 2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.047 19.368 2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.030 18.563 4.244 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.774 18.672 4.383 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.530 16.281 4.011 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.123 16.590 3.349 1.00 0.00 H new ATOM 251 N GLY A 19 1.435 19.595 0.491 1.00 0.00 N ATOM 252 CA GLY A 19 2.819 19.997 0.306 1.00 0.00 C ATOM 253 C GLY A 19 3.709 18.841 -0.116 1.00 0.00 C ATOM 254 O GLY A 19 3.899 18.598 -1.308 1.00 0.00 O ATOM 0 H GLY A 19 0.753 20.148 -0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.868 20.783 -0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.198 20.422 1.235 1.00 0.00 H new ATOM 258 N GLU A 20 4.255 18.125 0.866 1.00 0.00 N ATOM 259 CA GLU A 20 5.127 16.986 0.592 1.00 0.00 C ATOM 260 C GLU A 20 4.848 15.840 1.564 1.00 0.00 C ATOM 261 O GLU A 20 5.125 15.945 2.758 1.00 0.00 O ATOM 262 CB GLU A 20 6.595 17.404 0.690 1.00 0.00 C ATOM 263 CG GLU A 20 6.910 18.703 -0.035 1.00 0.00 C ATOM 264 CD GLU A 20 8.188 19.351 0.460 1.00 0.00 C ATOM 265 OE1 GLU A 20 9.165 18.618 0.721 1.00 0.00 O ATOM 266 OE2 GLU A 20 8.211 20.594 0.587 1.00 0.00 O ATOM 0 H GLU A 20 4.108 18.314 1.858 1.00 0.00 H new ATOM 0 HA GLU A 20 4.921 16.640 -0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.864 17.510 1.741 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.218 16.609 0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.997 18.507 -1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.080 19.398 0.095 1.00 0.00 H new ATOM 273 N ASN A 21 4.300 14.746 1.041 1.00 0.00 N ATOM 274 CA ASN A 21 3.985 13.578 1.862 1.00 0.00 C ATOM 275 C ASN A 21 3.400 12.450 1.012 1.00 0.00 C ATOM 276 O ASN A 21 2.540 11.703 1.476 1.00 0.00 O ATOM 277 CB ASN A 21 3.004 13.961 2.974 1.00 0.00 C ATOM 278 CG ASN A 21 3.577 13.719 4.357 1.00 0.00 C ATOM 279 OD1 ASN A 21 3.087 12.682 5.026 1.00 0.00 O flip ATOM 280 ND2 ASN A 21 4.448 14.456 4.818 1.00 0.00 N flip ATOM 0 H ASN A 21 4.065 14.643 0.054 1.00 0.00 H new ATOM 0 HA ASN A 21 4.912 13.221 2.311 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.737 15.013 2.873 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.085 13.386 2.858 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.795 15.242 4.268 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.823 14.281 5.750 1.00 0.00 H new ATOM 287 N LEU A 22 3.879 12.345 -0.233 1.00 0.00 N ATOM 288 CA LEU A 22 3.427 11.320 -1.191 1.00 0.00 C ATOM 289 C LEU A 22 2.601 10.211 -0.531 1.00 0.00 C ATOM 290 O LEU A 22 3.047 9.573 0.423 1.00 0.00 O ATOM 291 CB LEU A 22 4.633 10.708 -1.911 1.00 0.00 C ATOM 292 CG LEU A 22 5.712 11.701 -2.373 1.00 0.00 C ATOM 293 CD1 LEU A 22 5.089 12.939 -3.002 1.00 0.00 C ATOM 294 CD2 LEU A 22 6.620 12.087 -1.210 1.00 0.00 C ATOM 0 H LEU A 22 4.593 12.969 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 22 2.776 11.822 -1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.097 9.979 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.273 10.161 -2.782 1.00 0.00 H new ATOM 0 HG LEU A 22 6.316 11.208 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.877 13.622 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.493 12.647 -3.867 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.450 13.436 -2.272 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.377 12.790 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.026 12.552 -0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.107 11.195 -0.817 1.00 0.00 H new ATOM 306 N CYS A 23 1.390 9.994 -1.053 1.00 0.00 N ATOM 307 CA CYS A 23 0.481 8.973 -0.527 1.00 0.00 C ATOM 308 C CYS A 23 1.209 7.659 -0.229 1.00 0.00 C ATOM 309 O CYS A 23 0.815 6.914 0.664 1.00 0.00 O ATOM 310 CB CYS A 23 -0.663 8.724 -1.513 1.00 0.00 C ATOM 311 SG CYS A 23 -2.324 8.834 -0.771 1.00 0.00 S ATOM 0 H CYS A 23 1.015 10.516 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 23 0.076 9.349 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.591 9.447 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.539 7.735 -1.954 1.00 0.00 H new ATOM 316 N TYR A 24 2.269 7.383 -0.970 1.00 0.00 N ATOM 317 CA TYR A 24 3.041 6.164 -0.763 1.00 0.00 C ATOM 318 C TYR A 24 2.183 4.920 -0.977 1.00 0.00 C ATOM 319 O TYR A 24 1.126 4.768 -0.369 1.00 0.00 O ATOM 320 CB TYR A 24 3.623 6.158 0.653 1.00 0.00 C ATOM 321 CG TYR A 24 5.129 6.245 0.693 1.00 0.00 C ATOM 322 CD1 TYR A 24 5.831 6.979 -0.255 1.00 0.00 C ATOM 323 CD2 TYR A 24 5.849 5.592 1.682 1.00 0.00 C ATOM 324 CE1 TYR A 24 7.209 7.057 -0.218 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.229 5.664 1.727 1.00 0.00 C ATOM 326 CZ TYR A 24 7.904 6.398 0.775 1.00 0.00 C ATOM 327 OH TYR A 24 9.277 6.475 0.817 1.00 0.00 O ATOM 0 H TYR A 24 2.616 7.983 -1.719 1.00 0.00 H new ATOM 0 HA TYR A 24 3.850 6.144 -1.493 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.205 6.996 1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.307 5.247 1.162 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.290 7.497 -1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.323 5.017 2.430 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.740 7.631 -0.963 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.775 5.148 2.503 1.00 0.00 H new ATOM 0 HH TYR A 24 9.611 5.956 1.578 1.00 0.00 H new ATOM 337 N ARG A 25 2.652 4.027 -1.842 1.00 0.00 N ATOM 338 CA ARG A 25 1.930 2.794 -2.131 1.00 0.00 C ATOM 339 C ARG A 25 2.752 1.574 -1.717 1.00 0.00 C ATOM 340 O ARG A 25 3.362 0.911 -2.556 1.00 0.00 O ATOM 341 CB ARG A 25 1.589 2.717 -3.619 1.00 0.00 C ATOM 342 CG ARG A 25 0.706 1.534 -3.981 1.00 0.00 C ATOM 343 CD ARG A 25 1.276 0.747 -5.150 1.00 0.00 C ATOM 344 NE ARG A 25 0.374 -0.317 -5.582 1.00 0.00 N ATOM 345 CZ ARG A 25 0.536 -1.017 -6.701 1.00 0.00 C ATOM 346 NH1 ARG A 25 1.560 -0.767 -7.507 1.00 0.00 N ATOM 347 NH2 ARG A 25 -0.331 -1.970 -7.015 1.00 0.00 N ATOM 0 H ARG A 25 3.528 4.134 -2.354 1.00 0.00 H new ATOM 0 HA ARG A 25 1.005 2.797 -1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.088 3.638 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.514 2.658 -4.193 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.603 0.878 -3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.293 1.889 -4.233 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.466 1.423 -5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.235 0.316 -4.864 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.428 -0.536 -4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.229 -0.034 -7.270 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.678 -1.308 -8.364 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.120 -2.165 -6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.209 -2.508 -7.873 1.00 0.00 H new ATOM 361 N LYS A 26 2.766 1.287 -0.418 1.00 0.00 N ATOM 362 CA LYS A 26 3.515 0.151 0.108 1.00 0.00 C ATOM 363 C LYS A 26 2.951 -1.168 -0.412 1.00 0.00 C ATOM 364 O LYS A 26 1.775 -1.258 -0.765 1.00 0.00 O ATOM 365 CB LYS A 26 3.492 0.158 1.638 1.00 0.00 C ATOM 366 CG LYS A 26 3.880 1.496 2.247 1.00 0.00 C ATOM 367 CD LYS A 26 4.592 1.320 3.582 1.00 0.00 C ATOM 368 CE LYS A 26 3.742 1.815 4.742 1.00 0.00 C ATOM 369 NZ LYS A 26 4.249 3.102 5.294 1.00 0.00 N ATOM 0 H LYS A 26 2.267 1.826 0.289 1.00 0.00 H new ATOM 0 HA LYS A 26 4.546 0.244 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.492 -0.111 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.172 -0.610 2.007 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.528 2.036 1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.987 2.105 2.388 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.832 0.267 3.730 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.537 1.863 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.712 1.944 4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.730 1.062 5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.642 3.405 6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.223 2.973 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.237 3.828 4.549 1.00 0.00 H new ATOM 383 N MET A 27 3.801 -2.188 -0.454 1.00 0.00 N ATOM 384 CA MET A 27 3.398 -3.508 -0.926 1.00 0.00 C ATOM 385 C MET A 27 4.330 -4.581 -0.373 1.00 0.00 C ATOM 386 O MET A 27 5.436 -4.777 -0.878 1.00 0.00 O ATOM 387 CB MET A 27 3.402 -3.550 -2.456 1.00 0.00 C ATOM 388 CG MET A 27 2.256 -4.355 -3.045 1.00 0.00 C ATOM 389 SD MET A 27 2.527 -4.784 -4.776 1.00 0.00 S ATOM 390 CE MET A 27 1.185 -3.896 -5.561 1.00 0.00 C ATOM 0 H MET A 27 4.777 -2.126 -0.166 1.00 0.00 H new ATOM 0 HA MET A 27 2.387 -3.706 -0.570 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.354 -2.531 -2.839 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.346 -3.974 -2.797 1.00 0.00 H new ATOM 0 HG2 MET A 27 2.123 -5.268 -2.465 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.332 -3.783 -2.957 1.00 0.00 H new ATOM 0 HE1 MET A 27 1.461 -3.652 -6.587 1.00 0.00 H new ATOM 0 HE2 MET A 27 0.290 -4.518 -5.564 1.00 0.00 H new ATOM 0 HE3 MET A 27 0.986 -2.976 -5.011 1.00 0.00 H new ATOM 400 N TRP A 28 3.882 -5.269 0.671 1.00 0.00 N ATOM 401 CA TRP A 28 4.683 -6.315 1.297 1.00 0.00 C ATOM 402 C TRP A 28 5.092 -7.385 0.288 1.00 0.00 C ATOM 403 O TRP A 28 6.200 -7.918 0.353 1.00 0.00 O ATOM 404 CB TRP A 28 3.919 -6.953 2.458 1.00 0.00 C ATOM 405 CG TRP A 28 4.787 -7.226 3.649 1.00 0.00 C ATOM 406 CD1 TRP A 28 6.120 -7.522 3.638 1.00 0.00 C ATOM 407 CD2 TRP A 28 4.386 -7.225 5.023 1.00 0.00 C ATOM 408 NE1 TRP A 28 6.573 -7.708 4.922 1.00 0.00 N ATOM 409 CE2 TRP A 28 5.526 -7.530 5.791 1.00 0.00 C ATOM 410 CE3 TRP A 28 3.175 -6.996 5.681 1.00 0.00 C ATOM 411 CZ2 TRP A 28 5.490 -7.613 7.180 1.00 0.00 C ATOM 412 CZ3 TRP A 28 3.139 -7.077 7.060 1.00 0.00 C ATOM 413 CH2 TRP A 28 4.290 -7.383 7.797 1.00 0.00 C ATOM 0 H TRP A 28 2.969 -5.122 1.102 1.00 0.00 H new ATOM 0 HA TRP A 28 5.590 -5.849 1.682 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.102 -6.295 2.754 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.470 -7.887 2.121 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.729 -7.599 2.750 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.531 -7.940 5.186 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.282 -6.760 5.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.376 -7.850 7.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.208 -6.901 7.578 1.00 0.00 H new ATOM 0 HH2 TRP A 28 4.230 -7.439 8.874 1.00 0.00 H new ATOM 424 N CYS A 29 4.198 -7.697 -0.646 1.00 0.00 N ATOM 425 CA CYS A 29 4.483 -8.705 -1.663 1.00 0.00 C ATOM 426 C CYS A 29 4.779 -10.057 -1.016 1.00 0.00 C ATOM 427 O CYS A 29 4.557 -10.246 0.179 1.00 0.00 O ATOM 428 CB CYS A 29 5.674 -8.262 -2.518 1.00 0.00 C ATOM 429 SG CYS A 29 5.234 -7.786 -4.220 1.00 0.00 S ATOM 0 H CYS A 29 3.275 -7.269 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 29 3.604 -8.812 -2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.163 -7.418 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.401 -9.073 -2.556 1.00 0.00 H new ATOM 434 N ASP A 30 5.285 -10.995 -1.815 1.00 0.00 N ATOM 435 CA ASP A 30 5.613 -12.326 -1.315 1.00 0.00 C ATOM 436 C ASP A 30 7.067 -12.389 -0.853 1.00 0.00 C ATOM 437 O ASP A 30 7.384 -13.028 0.150 1.00 0.00 O ATOM 438 CB ASP A 30 5.364 -13.381 -2.396 1.00 0.00 C ATOM 439 CG ASP A 30 6.219 -13.163 -3.629 1.00 0.00 C ATOM 440 OD1 ASP A 30 6.597 -12.003 -3.894 1.00 0.00 O ATOM 441 OD2 ASP A 30 6.512 -14.156 -4.331 1.00 0.00 O ATOM 0 H ASP A 30 5.476 -10.857 -2.808 1.00 0.00 H new ATOM 0 HA ASP A 30 4.967 -12.534 -0.462 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.568 -14.371 -1.987 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.312 -13.364 -2.680 1.00 0.00 H new ATOM 446 N ALA A 31 7.945 -11.718 -1.592 1.00 0.00 N ATOM 447 CA ALA A 31 9.363 -11.693 -1.260 1.00 0.00 C ATOM 448 C ALA A 31 10.109 -10.699 -2.144 1.00 0.00 C ATOM 449 O ALA A 31 10.767 -9.785 -1.649 1.00 0.00 O ATOM 450 CB ALA A 31 9.963 -13.085 -1.396 1.00 0.00 C ATOM 0 H ALA A 31 7.698 -11.184 -2.425 1.00 0.00 H new ATOM 0 HA ALA A 31 9.467 -11.370 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.023 -13.050 -1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.452 -13.769 -0.719 1.00 0.00 H new ATOM 0 HB3 ALA A 31 9.845 -13.434 -2.422 1.00 0.00 H new ATOM 456 N PHE A 32 9.994 -10.880 -3.456 1.00 0.00 N ATOM 457 CA PHE A 32 10.650 -9.994 -4.412 1.00 0.00 C ATOM 458 C PHE A 32 9.676 -9.548 -5.502 1.00 0.00 C ATOM 459 O PHE A 32 10.089 -9.068 -6.558 1.00 0.00 O ATOM 460 CB PHE A 32 11.869 -10.679 -5.047 1.00 0.00 C ATOM 461 CG PHE A 32 11.828 -12.180 -4.992 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.778 -12.880 -5.564 1.00 0.00 C ATOM 463 CD2 PHE A 32 12.840 -12.890 -4.365 1.00 0.00 C ATOM 464 CE1 PHE A 32 10.739 -14.261 -5.515 1.00 0.00 C ATOM 465 CE2 PHE A 32 12.806 -14.271 -4.311 1.00 0.00 C ATOM 466 CZ PHE A 32 11.755 -14.957 -4.887 1.00 0.00 C ATOM 0 H PHE A 32 9.453 -11.632 -3.882 1.00 0.00 H new ATOM 0 HA PHE A 32 10.989 -9.113 -3.867 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.946 -10.366 -6.088 1.00 0.00 H new ATOM 0 HB3 PHE A 32 12.771 -10.332 -4.542 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.981 -12.341 -6.054 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.664 -12.358 -3.913 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.916 -14.795 -5.967 1.00 0.00 H new ATOM 0 HE2 PHE A 32 13.600 -14.813 -3.819 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.727 -16.036 -4.847 1.00 0.00 H new ATOM 476 N CYS A 33 8.380 -9.705 -5.237 1.00 0.00 N ATOM 477 CA CYS A 33 7.348 -9.315 -6.190 1.00 0.00 C ATOM 478 C CYS A 33 7.537 -10.017 -7.531 1.00 0.00 C ATOM 479 O CYS A 33 8.592 -10.591 -7.802 1.00 0.00 O ATOM 480 CB CYS A 33 7.353 -7.798 -6.392 1.00 0.00 C ATOM 481 SG CYS A 33 6.901 -6.850 -4.903 1.00 0.00 S ATOM 0 H CYS A 33 8.022 -10.101 -4.368 1.00 0.00 H new ATOM 0 HA CYS A 33 6.386 -9.619 -5.778 1.00 0.00 H new ATOM 0 HB2 CYS A 33 8.346 -7.489 -6.720 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.660 -7.546 -7.195 1.00 0.00 H new ATOM 486 N SER A 34 6.502 -9.965 -8.365 1.00 0.00 N ATOM 487 CA SER A 34 6.535 -10.592 -9.684 1.00 0.00 C ATOM 488 C SER A 34 5.156 -10.540 -10.335 1.00 0.00 C ATOM 489 O SER A 34 5.036 -10.405 -11.552 1.00 0.00 O ATOM 490 CB SER A 34 7.003 -12.046 -9.580 1.00 0.00 C ATOM 491 OG SER A 34 6.327 -12.728 -8.538 1.00 0.00 O ATOM 0 H SER A 34 5.624 -9.492 -8.149 1.00 0.00 H new ATOM 0 HA SER A 34 7.241 -10.039 -10.303 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.826 -12.556 -10.527 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.078 -12.073 -9.399 1.00 0.00 H new ATOM 0 HG SER A 34 6.643 -13.654 -8.494 1.00 0.00 H new ATOM 497 N SER A 35 4.120 -10.646 -9.510 1.00 0.00 N ATOM 498 CA SER A 35 2.745 -10.611 -9.994 1.00 0.00 C ATOM 499 C SER A 35 1.784 -10.292 -8.855 1.00 0.00 C ATOM 500 O SER A 35 0.865 -9.487 -9.009 1.00 0.00 O ATOM 501 CB SER A 35 2.371 -11.949 -10.630 1.00 0.00 C ATOM 502 OG SER A 35 3.133 -13.009 -10.079 1.00 0.00 O ATOM 0 H SER A 35 4.207 -10.757 -8.500 1.00 0.00 H new ATOM 0 HA SER A 35 2.668 -9.827 -10.747 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.309 -12.143 -10.477 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.535 -11.901 -11.707 1.00 0.00 H new ATOM 0 HG SER A 35 2.873 -13.854 -10.502 1.00 0.00 H new ATOM 508 N ARG A 36 2.005 -10.931 -7.711 1.00 0.00 N ATOM 509 CA ARG A 36 1.163 -10.721 -6.542 1.00 0.00 C ATOM 510 C ARG A 36 1.478 -9.385 -5.875 1.00 0.00 C ATOM 511 O ARG A 36 2.240 -8.577 -6.408 1.00 0.00 O ATOM 512 CB ARG A 36 1.356 -11.865 -5.543 1.00 0.00 C ATOM 513 CG ARG A 36 0.719 -13.172 -5.986 1.00 0.00 C ATOM 514 CD ARG A 36 1.528 -13.844 -7.085 1.00 0.00 C ATOM 515 NE ARG A 36 1.574 -15.294 -6.921 1.00 0.00 N ATOM 516 CZ ARG A 36 2.367 -15.917 -6.051 1.00 0.00 C ATOM 517 NH1 ARG A 36 3.177 -15.221 -5.264 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.348 -17.240 -5.968 1.00 0.00 N ATOM 0 H ARG A 36 2.762 -11.600 -7.570 1.00 0.00 H new ATOM 0 HA ARG A 36 0.123 -10.703 -6.869 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.423 -12.025 -5.388 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.934 -11.572 -4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.635 -13.844 -5.132 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.293 -12.982 -6.343 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.093 -13.602 -8.055 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.543 -13.446 -7.083 1.00 0.00 H new ATOM 0 HE ARG A 36 0.963 -15.863 -7.507 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.195 -14.203 -5.323 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.782 -15.704 -4.600 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.726 -17.780 -6.570 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.955 -17.718 -5.302 1.00 0.00 H new ATOM 532 N GLY A 37 0.884 -9.160 -4.709 1.00 0.00 N ATOM 533 CA GLY A 37 1.103 -7.925 -3.982 1.00 0.00 C ATOM 534 C GLY A 37 0.144 -7.777 -2.818 1.00 0.00 C ATOM 535 O GLY A 37 0.530 -7.304 -1.750 1.00 0.00 O ATOM 0 H GLY A 37 0.251 -9.816 -4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.128 -7.898 -3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.985 -7.079 -4.659 1.00 0.00 H new ATOM 539 N LYS A 38 -1.108 -8.196 -3.037 1.00 0.00 N ATOM 540 CA LYS A 38 -2.170 -8.138 -2.027 1.00 0.00 C ATOM 541 C LYS A 38 -1.919 -7.094 -0.935 1.00 0.00 C ATOM 542 O LYS A 38 -2.455 -5.988 -0.996 1.00 0.00 O ATOM 543 CB LYS A 38 -2.391 -9.517 -1.392 1.00 0.00 C ATOM 544 CG LYS A 38 -1.136 -10.373 -1.302 1.00 0.00 C ATOM 545 CD LYS A 38 -1.133 -11.469 -2.356 1.00 0.00 C ATOM 546 CE LYS A 38 -0.478 -12.740 -1.839 1.00 0.00 C ATOM 547 NZ LYS A 38 -1.145 -13.248 -0.609 1.00 0.00 N ATOM 0 H LYS A 38 -1.414 -8.588 -3.927 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.070 -7.827 -2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.797 -9.382 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.143 -10.054 -1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.255 -9.743 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.070 -10.820 -0.310 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.157 -11.685 -2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.603 -11.121 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.512 -13.507 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.574 -12.546 -1.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.028 -14.280 -0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.716 -12.803 0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.158 -13.016 -0.643 1.00 0.00 H new ATOM 627 N GLY A 43 -1.324 5.511 2.268 1.00 0.00 N ATOM 628 CA GLY A 43 -1.797 6.477 3.245 1.00 0.00 C ATOM 629 C GLY A 43 -0.775 7.544 3.573 1.00 0.00 C ATOM 630 O GLY A 43 -0.640 7.949 4.728 1.00 0.00 O ATOM 0 HA2 GLY A 43 -2.701 6.954 2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.072 5.953 4.160 1.00 0.00 H new ATOM 634 N CYS A 44 -0.070 8.017 2.556 1.00 0.00 N ATOM 635 CA CYS A 44 0.928 9.060 2.743 1.00 0.00 C ATOM 636 C CYS A 44 2.035 8.616 3.694 1.00 0.00 C ATOM 637 O CYS A 44 1.823 7.775 4.567 1.00 0.00 O ATOM 638 CB CYS A 44 0.246 10.322 3.275 1.00 0.00 C ATOM 639 SG CYS A 44 -1.283 10.761 2.382 1.00 0.00 S ATOM 0 H CYS A 44 -0.170 7.695 1.593 1.00 0.00 H new ATOM 0 HA CYS A 44 1.392 9.269 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.012 10.181 4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.945 11.156 3.212 1.00 0.00 H new ATOM 0 HG CYS A 44 -1.904 11.705 3.024 1.00 0.00 H new ATOM 644 N ALA A 45 3.221 9.192 3.511 1.00 0.00 N ATOM 645 CA ALA A 45 4.372 8.867 4.345 1.00 0.00 C ATOM 646 C ALA A 45 5.079 10.132 4.817 1.00 0.00 C ATOM 647 O ALA A 45 4.914 10.555 5.961 1.00 0.00 O ATOM 648 CB ALA A 45 5.338 7.973 3.583 1.00 0.00 C ATOM 0 H ALA A 45 3.409 9.888 2.790 1.00 0.00 H new ATOM 0 HA ALA A 45 4.015 8.331 5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.193 7.738 4.217 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.832 7.050 3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.682 8.489 2.687 1.00 0.00 H new ATOM 654 N ALA A 46 5.867 10.734 3.927 1.00 0.00 N ATOM 655 CA ALA A 46 6.601 11.955 4.250 1.00 0.00 C ATOM 656 C ALA A 46 7.595 12.312 3.151 1.00 0.00 C ATOM 657 O ALA A 46 7.882 13.486 2.919 1.00 0.00 O ATOM 658 CB ALA A 46 7.321 11.809 5.586 1.00 0.00 C ATOM 0 H ALA A 46 6.013 10.395 2.976 1.00 0.00 H new ATOM 0 HA ALA A 46 5.877 12.767 4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.862 12.728 5.810 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.592 11.616 6.373 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.024 10.978 5.531 1.00 0.00 H new ATOM 664 N THR A 47 8.125 11.295 2.480 1.00 0.00 N ATOM 665 CA THR A 47 9.093 11.514 1.411 1.00 0.00 C ATOM 666 C THR A 47 8.870 10.546 0.253 1.00 0.00 C ATOM 667 O THR A 47 7.827 9.899 0.166 1.00 0.00 O ATOM 668 CB THR A 47 10.514 11.367 1.958 1.00 0.00 C ATOM 669 OG1 THR A 47 11.471 11.719 0.975 1.00 0.00 O ATOM 670 CG2 THR A 47 10.832 9.965 2.431 1.00 0.00 C ATOM 0 H THR A 47 7.902 10.315 2.656 1.00 0.00 H new ATOM 0 HA THR A 47 8.956 12.526 1.030 1.00 0.00 H new ATOM 0 HB THR A 47 10.564 12.040 2.814 1.00 0.00 H new ATOM 0 HG1 THR A 47 12.373 11.620 1.346 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.855 9.931 2.806 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.143 9.685 3.228 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.727 9.268 1.600 1.00 0.00 H new ATOM 678 N CYS A 48 9.859 10.450 -0.633 1.00 0.00 N ATOM 679 CA CYS A 48 9.764 9.557 -1.786 1.00 0.00 C ATOM 680 C CYS A 48 11.130 9.009 -2.182 1.00 0.00 C ATOM 681 O CYS A 48 11.335 7.795 -2.152 1.00 0.00 O ATOM 682 CB CYS A 48 9.099 10.268 -2.971 1.00 0.00 C ATOM 683 SG CYS A 48 9.097 9.309 -4.522 1.00 0.00 S ATOM 0 H CYS A 48 10.731 10.976 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 48 9.140 8.711 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.069 10.506 -2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.611 11.215 -3.144 1.00 0.00 H new ATOM 688 N PRO A 49 12.098 9.880 -2.548 1.00 0.00 N ATOM 689 CA PRO A 49 13.445 9.447 -2.925 1.00 0.00 C ATOM 690 C PRO A 49 13.938 8.309 -2.033 1.00 0.00 C ATOM 691 O PRO A 49 14.750 7.482 -2.446 1.00 0.00 O ATOM 692 CB PRO A 49 14.306 10.709 -2.729 1.00 0.00 C ATOM 693 CG PRO A 49 13.373 11.786 -2.259 1.00 0.00 C ATOM 694 CD PRO A 49 11.983 11.339 -2.616 1.00 0.00 C ATOM 0 HA PRO A 49 13.485 9.058 -3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 49 15.095 10.532 -1.998 1.00 0.00 H new ATOM 0 HB3 PRO A 49 14.793 10.996 -3.661 1.00 0.00 H new ATOM 0 HG2 PRO A 49 13.467 11.937 -1.184 1.00 0.00 H new ATOM 0 HG3 PRO A 49 13.608 12.737 -2.736 1.00 0.00 H new ATOM 0 HD2 PRO A 49 11.240 11.722 -1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.689 11.678 -3.609 1.00 0.00 H new ATOM 702 N SER A 50 13.409 8.273 -0.811 1.00 0.00 N ATOM 703 CA SER A 50 13.740 7.243 0.167 1.00 0.00 C ATOM 704 C SER A 50 13.821 5.861 -0.483 1.00 0.00 C ATOM 705 O SER A 50 12.965 5.494 -1.287 1.00 0.00 O ATOM 706 CB SER A 50 12.665 7.232 1.256 1.00 0.00 C ATOM 707 OG SER A 50 13.205 6.844 2.508 1.00 0.00 O ATOM 0 H SER A 50 12.736 8.961 -0.472 1.00 0.00 H new ATOM 0 HA SER A 50 14.716 7.471 0.595 1.00 0.00 H new ATOM 0 HB2 SER A 50 12.220 8.223 1.341 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.866 6.547 0.974 1.00 0.00 H new ATOM 0 HG SER A 50 12.496 6.847 3.185 1.00 0.00 H new ATOM 713 N LYS A 51 14.849 5.097 -0.122 1.00 0.00 N ATOM 714 CA LYS A 51 15.035 3.752 -0.665 1.00 0.00 C ATOM 715 C LYS A 51 16.396 3.186 -0.272 1.00 0.00 C ATOM 716 O LYS A 51 17.216 2.859 -1.129 1.00 0.00 O ATOM 717 CB LYS A 51 14.894 3.758 -2.191 1.00 0.00 C ATOM 718 CG LYS A 51 15.608 4.919 -2.866 1.00 0.00 C ATOM 719 CD LYS A 51 16.696 4.435 -3.811 1.00 0.00 C ATOM 720 CE LYS A 51 16.847 5.360 -5.008 1.00 0.00 C ATOM 721 NZ LYS A 51 15.918 4.998 -6.113 1.00 0.00 N ATOM 0 H LYS A 51 15.566 5.385 0.544 1.00 0.00 H new ATOM 0 HA LYS A 51 14.259 3.115 -0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 51 15.287 2.822 -2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 51 13.836 3.794 -2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 51 14.885 5.519 -3.419 1.00 0.00 H new ATOM 0 HG3 LYS A 51 16.046 5.568 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 51 17.643 4.374 -3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.459 3.428 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.659 6.388 -4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 51 17.874 5.320 -5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 16.054 5.653 -6.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.114 4.026 -6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.936 5.061 -5.776 1.00 0.00 H new ATOM 735 N LYS A 52 16.631 3.071 1.032 1.00 0.00 N ATOM 736 CA LYS A 52 17.894 2.541 1.532 1.00 0.00 C ATOM 737 C LYS A 52 17.772 1.053 1.870 1.00 0.00 C ATOM 738 O LYS A 52 18.383 0.214 1.210 1.00 0.00 O ATOM 739 CB LYS A 52 18.356 3.339 2.753 1.00 0.00 C ATOM 740 CG LYS A 52 19.165 4.573 2.397 1.00 0.00 C ATOM 741 CD LYS A 52 18.349 5.846 2.571 1.00 0.00 C ATOM 742 CE LYS A 52 17.976 6.074 4.027 1.00 0.00 C ATOM 743 NZ LYS A 52 18.910 7.018 4.700 1.00 0.00 N ATOM 0 H LYS A 52 15.966 3.337 1.758 1.00 0.00 H new ATOM 0 HA LYS A 52 18.643 2.642 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 52 17.483 3.641 3.332 1.00 0.00 H new ATOM 0 HB3 LYS A 52 18.956 2.693 3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.054 4.621 3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.509 4.498 1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 52 18.920 6.698 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 52 17.443 5.784 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.961 6.466 4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 52 17.980 5.121 4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.620 7.146 5.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 19.875 6.633 4.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 18.888 7.936 4.212 1.00 0.00 H new ATOM 757 N PRO A 53 16.981 0.696 2.901 1.00 0.00 N ATOM 758 CA PRO A 53 16.801 -0.703 3.297 1.00 0.00 C ATOM 759 C PRO A 53 15.872 -1.457 2.351 1.00 0.00 C ATOM 760 O PRO A 53 15.173 -0.852 1.536 1.00 0.00 O ATOM 761 CB PRO A 53 16.175 -0.593 4.685 1.00 0.00 C ATOM 762 CG PRO A 53 15.419 0.688 4.651 1.00 0.00 C ATOM 763 CD PRO A 53 16.202 1.614 3.758 1.00 0.00 C ATOM 0 HA PRO A 53 17.738 -1.260 3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.517 -1.437 4.892 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.937 -0.584 5.465 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.411 0.535 4.265 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.317 1.107 5.652 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.545 2.252 3.168 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.852 2.272 4.335 1.00 0.00 H new ATOM 771 N TYR A 54 15.868 -2.781 2.464 1.00 0.00 N ATOM 772 CA TYR A 54 15.018 -3.623 1.612 1.00 0.00 C ATOM 773 C TYR A 54 13.556 -3.528 2.037 1.00 0.00 C ATOM 774 O TYR A 54 13.065 -4.367 2.792 1.00 0.00 O ATOM 775 CB TYR A 54 15.488 -5.080 1.680 1.00 0.00 C ATOM 776 CG TYR A 54 16.506 -5.288 2.766 1.00 0.00 C ATOM 777 CD1 TYR A 54 16.107 -5.501 4.074 1.00 0.00 C ATOM 778 CD2 TYR A 54 17.860 -5.206 2.493 1.00 0.00 C ATOM 779 CE1 TYR A 54 17.032 -5.632 5.085 1.00 0.00 C ATOM 780 CE2 TYR A 54 18.795 -5.343 3.492 1.00 0.00 C ATOM 781 CZ TYR A 54 18.378 -5.555 4.791 1.00 0.00 C ATOM 782 OH TYR A 54 19.309 -5.685 5.797 1.00 0.00 O ATOM 0 H TYR A 54 16.439 -3.298 3.133 1.00 0.00 H new ATOM 0 HA TYR A 54 15.101 -3.265 0.586 1.00 0.00 H new ATOM 0 HB2 TYR A 54 14.631 -5.730 1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 54 15.916 -5.369 0.720 1.00 0.00 H new ATOM 0 HD1 TYR A 54 15.054 -5.565 4.305 1.00 0.00 H new ATOM 0 HD2 TYR A 54 18.188 -5.032 1.479 1.00 0.00 H new ATOM 0 HE1 TYR A 54 16.706 -5.794 6.102 1.00 0.00 H new ATOM 0 HE2 TYR A 54 19.849 -5.285 3.262 1.00 0.00 H new ATOM 0 HH TYR A 54 20.210 -5.607 5.421 1.00 0.00 H new ATOM 838 N THR A 58 6.126 2.560 -3.423 1.00 0.00 N ATOM 839 CA THR A 58 6.185 2.817 -4.859 1.00 0.00 C ATOM 840 C THR A 58 5.921 4.292 -5.165 1.00 0.00 C ATOM 841 O THR A 58 5.610 4.654 -6.300 1.00 0.00 O ATOM 842 CB THR A 58 5.176 1.936 -5.605 1.00 0.00 C ATOM 843 OG1 THR A 58 4.565 1.011 -4.723 1.00 0.00 O ATOM 844 CG2 THR A 58 5.797 1.147 -6.736 1.00 0.00 C ATOM 0 HA THR A 58 7.190 2.570 -5.202 1.00 0.00 H new ATOM 0 HB THR A 58 4.442 2.627 -6.021 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.523 1.396 -3.823 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.030 0.544 -7.223 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.234 1.833 -7.461 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.575 0.494 -6.340 1.00 0.00 H new ATOM 852 N CYS A 59 6.052 5.141 -4.146 1.00 0.00 N ATOM 853 CA CYS A 59 5.836 6.576 -4.302 1.00 0.00 C ATOM 854 C CYS A 59 4.517 6.875 -5.009 1.00 0.00 C ATOM 855 O CYS A 59 4.441 6.851 -6.238 1.00 0.00 O ATOM 856 CB CYS A 59 6.991 7.201 -5.086 1.00 0.00 C ATOM 857 SG CYS A 59 7.125 9.008 -4.901 1.00 0.00 S ATOM 0 H CYS A 59 6.308 4.856 -3.200 1.00 0.00 H new ATOM 0 HA CYS A 59 5.791 7.011 -3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.926 6.743 -4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.869 6.963 -6.143 1.00 0.00 H new ATOM 862 N CYS A 60 3.482 7.173 -4.227 1.00 0.00 N ATOM 863 CA CYS A 60 2.174 7.495 -4.787 1.00 0.00 C ATOM 864 C CYS A 60 2.116 8.984 -5.160 1.00 0.00 C ATOM 865 O CYS A 60 2.766 9.406 -6.116 1.00 0.00 O ATOM 866 CB CYS A 60 1.062 7.118 -3.798 1.00 0.00 C ATOM 867 SG CYS A 60 -0.617 7.170 -4.511 1.00 0.00 S ATOM 0 H CYS A 60 3.524 7.198 -3.208 1.00 0.00 H new ATOM 0 HA CYS A 60 2.018 6.913 -5.695 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.253 6.114 -3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.104 7.795 -2.945 1.00 0.00 H new ATOM 872 N SER A 61 1.356 9.784 -4.406 1.00 0.00 N ATOM 873 CA SER A 61 1.249 11.219 -4.669 1.00 0.00 C ATOM 874 C SER A 61 0.481 11.508 -5.959 1.00 0.00 C ATOM 875 O SER A 61 -0.539 12.197 -5.939 1.00 0.00 O ATOM 876 CB SER A 61 2.641 11.857 -4.731 1.00 0.00 C ATOM 877 OG SER A 61 3.151 11.857 -6.054 1.00 0.00 O ATOM 0 H SER A 61 0.807 9.461 -3.610 1.00 0.00 H new ATOM 0 HA SER A 61 0.688 11.659 -3.844 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.591 12.880 -4.359 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.322 11.313 -4.077 1.00 0.00 H new ATOM 0 HG SER A 61 3.580 10.996 -6.239 1.00 0.00 H new ATOM 883 N THR A 62 0.982 10.991 -7.079 1.00 0.00 N ATOM 884 CA THR A 62 0.351 11.204 -8.378 1.00 0.00 C ATOM 885 C THR A 62 -1.135 10.855 -8.345 1.00 0.00 C ATOM 886 O THR A 62 -1.695 10.570 -7.286 1.00 0.00 O ATOM 887 CB THR A 62 1.053 10.374 -9.454 1.00 0.00 C ATOM 888 OG1 THR A 62 0.752 8.998 -9.302 1.00 0.00 O ATOM 889 CG2 THR A 62 2.559 10.520 -9.433 1.00 0.00 C ATOM 0 H THR A 62 1.826 10.420 -7.112 1.00 0.00 H new ATOM 0 HA THR A 62 0.446 12.263 -8.618 1.00 0.00 H new ATOM 0 HB THR A 62 0.680 10.757 -10.404 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.209 8.484 -10.000 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.995 9.906 -10.221 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.826 11.564 -9.597 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.943 10.196 -8.466 1.00 0.00 H new ATOM 897 N ASP A 63 -1.767 10.890 -9.518 1.00 0.00 N ATOM 898 CA ASP A 63 -3.192 10.590 -9.647 1.00 0.00 C ATOM 899 C ASP A 63 -3.606 9.424 -8.759 1.00 0.00 C ATOM 900 O ASP A 63 -2.770 8.630 -8.330 1.00 0.00 O ATOM 901 CB ASP A 63 -3.537 10.281 -11.105 1.00 0.00 C ATOM 902 CG ASP A 63 -2.623 9.230 -11.705 1.00 0.00 C ATOM 903 OD1 ASP A 63 -2.594 8.098 -11.180 1.00 0.00 O ATOM 904 OD2 ASP A 63 -1.932 9.541 -12.699 1.00 0.00 O ATOM 0 H ASP A 63 -1.310 11.125 -10.399 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.744 11.472 -9.321 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -4.570 9.938 -11.166 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.469 11.196 -11.693 1.00 0.00 H new ATOM 909 N LYS A 64 -4.908 9.336 -8.487 1.00 0.00 N ATOM 910 CA LYS A 64 -5.458 8.278 -7.643 1.00 0.00 C ATOM 911 C LYS A 64 -4.802 6.933 -7.935 1.00 0.00 C ATOM 912 O LYS A 64 -5.237 6.197 -8.821 1.00 0.00 O ATOM 913 CB LYS A 64 -6.970 8.173 -7.846 1.00 0.00 C ATOM 914 CG LYS A 64 -7.724 9.437 -7.466 1.00 0.00 C ATOM 915 CD LYS A 64 -9.161 9.396 -7.956 1.00 0.00 C ATOM 916 CE LYS A 64 -10.106 8.898 -6.873 1.00 0.00 C ATOM 917 NZ LYS A 64 -11.482 8.673 -7.396 1.00 0.00 N ATOM 0 H LYS A 64 -5.605 9.990 -8.842 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.249 8.539 -6.606 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -7.173 7.939 -8.891 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.351 7.341 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -7.711 9.558 -6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -7.219 10.305 -7.890 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -9.466 10.392 -8.276 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -9.231 8.746 -8.828 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -9.720 7.968 -6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -10.141 9.623 -6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -12.095 8.334 -6.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -11.861 9.565 -7.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -11.453 7.962 -8.154 1.00 0.00 H new ATOM 931 N CYS A 65 -3.748 6.628 -7.180 1.00 0.00 N ATOM 932 CA CYS A 65 -3.007 5.375 -7.337 1.00 0.00 C ATOM 933 C CYS A 65 -3.949 4.207 -7.625 1.00 0.00 C ATOM 934 O CYS A 65 -3.655 3.351 -8.459 1.00 0.00 O ATOM 935 CB CYS A 65 -2.190 5.087 -6.075 1.00 0.00 C ATOM 936 SG CYS A 65 -0.536 5.860 -6.062 1.00 0.00 S ATOM 0 H CYS A 65 -3.385 7.237 -6.447 1.00 0.00 H new ATOM 0 HA CYS A 65 -2.334 5.486 -8.187 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.749 5.436 -5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -2.076 4.008 -5.968 1.00 0.00 H new ATOM 941 N ASN A 66 -5.085 4.188 -6.930 1.00 0.00 N ATOM 942 CA ASN A 66 -6.085 3.135 -7.107 1.00 0.00 C ATOM 943 C ASN A 66 -5.437 1.754 -7.197 1.00 0.00 C ATOM 944 O ASN A 66 -5.650 1.017 -8.159 1.00 0.00 O ATOM 945 CB ASN A 66 -6.921 3.408 -8.360 1.00 0.00 C ATOM 946 CG ASN A 66 -8.196 4.166 -8.048 1.00 0.00 C ATOM 947 OD1 ASN A 66 -8.098 5.148 -7.159 1.00 0.00 O flip ATOM 948 ND2 ASN A 66 -9.258 3.874 -8.600 1.00 0.00 N flip ATOM 0 H ASN A 66 -5.337 4.892 -6.237 1.00 0.00 H new ATOM 0 HA ASN A 66 -6.735 3.141 -6.232 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -6.327 3.979 -9.073 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -7.172 2.462 -8.840 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -9.288 3.112 -9.277 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -10.107 4.394 -8.380 1.00 0.00 H new ATOM 955 N PRO A 67 -4.632 1.383 -6.186 1.00 0.00 N ATOM 956 CA PRO A 67 -3.955 0.084 -6.157 1.00 0.00 C ATOM 957 C PRO A 67 -4.918 -1.072 -5.897 1.00 0.00 C ATOM 958 O PRO A 67 -4.537 -2.239 -5.992 1.00 0.00 O ATOM 959 CB PRO A 67 -2.968 0.227 -4.997 1.00 0.00 C ATOM 960 CG PRO A 67 -3.590 1.238 -4.098 1.00 0.00 C ATOM 961 CD PRO A 67 -4.321 2.198 -4.996 1.00 0.00 C ATOM 0 HA PRO A 67 -3.485 -0.150 -7.112 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -2.820 -0.723 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.990 0.556 -5.347 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.274 0.765 -3.393 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.832 1.755 -3.509 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -5.226 2.581 -4.524 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.704 3.060 -5.249 1.00 0.00 H new ATOM 969 N HIS A 68 -6.166 -0.744 -5.568 1.00 0.00 N ATOM 970 CA HIS A 68 -7.174 -1.760 -5.293 1.00 0.00 C ATOM 971 C HIS A 68 -6.748 -2.634 -4.118 1.00 0.00 C ATOM 972 O HIS A 68 -5.566 -2.702 -3.784 1.00 0.00 O ATOM 973 CB HIS A 68 -7.413 -2.623 -6.534 1.00 0.00 C ATOM 974 CG HIS A 68 -8.383 -2.017 -7.501 1.00 0.00 C ATOM 975 ND1 HIS A 68 -8.492 -2.422 -8.814 1.00 0.00 N ATOM 976 CD2 HIS A 68 -9.292 -1.027 -7.338 1.00 0.00 C ATOM 977 CE1 HIS A 68 -9.425 -1.708 -9.418 1.00 0.00 C ATOM 978 NE2 HIS A 68 -9.926 -0.854 -8.543 1.00 0.00 N ATOM 0 H HIS A 68 -6.501 0.216 -5.486 1.00 0.00 H new ATOM 0 HA HIS A 68 -8.105 -1.257 -5.031 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.462 -2.789 -7.040 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.784 -3.600 -6.223 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -9.483 -0.476 -6.429 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.727 -1.806 -10.450 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -10.664 -0.176 -8.732 1.00 0.00 H new ATOM 987 N PRO A 69 -7.708 -3.310 -3.464 1.00 0.00 N ATOM 988 CA PRO A 69 -7.423 -4.171 -2.314 1.00 0.00 C ATOM 989 C PRO A 69 -6.193 -5.053 -2.516 1.00 0.00 C ATOM 990 O PRO A 69 -5.189 -4.892 -1.825 1.00 0.00 O ATOM 991 CB PRO A 69 -8.689 -5.016 -2.204 1.00 0.00 C ATOM 992 CG PRO A 69 -9.763 -4.102 -2.668 1.00 0.00 C ATOM 993 CD PRO A 69 -9.151 -3.285 -3.779 1.00 0.00 C ATOM 0 HA PRO A 69 -7.191 -3.595 -1.418 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.629 -5.910 -2.824 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -8.861 -5.349 -1.180 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -10.627 -4.662 -3.024 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.110 -3.462 -1.857 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -9.357 -3.719 -4.758 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -9.542 -2.268 -3.793 1.00 0.00 H new ATOM 1001 N LYS A 70 -6.276 -5.991 -3.454 1.00 0.00 N ATOM 1002 CA LYS A 70 -5.165 -6.892 -3.717 1.00 0.00 C ATOM 1003 C LYS A 70 -4.917 -7.031 -5.224 1.00 0.00 C ATOM 1004 O LYS A 70 -5.624 -6.432 -6.034 1.00 0.00 O ATOM 1005 CB LYS A 70 -5.446 -8.246 -3.040 1.00 0.00 C ATOM 1006 CG LYS A 70 -5.680 -9.425 -3.976 1.00 0.00 C ATOM 1007 CD LYS A 70 -7.017 -10.095 -3.700 1.00 0.00 C ATOM 1008 CE LYS A 70 -7.117 -10.567 -2.258 1.00 0.00 C ATOM 1009 NZ LYS A 70 -8.533 -10.722 -1.818 1.00 0.00 N ATOM 0 H LYS A 70 -7.096 -6.145 -4.040 1.00 0.00 H new ATOM 0 HA LYS A 70 -4.248 -6.482 -3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -4.605 -8.486 -2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -6.322 -8.135 -2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.650 -9.082 -5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.876 -10.151 -3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -7.826 -9.396 -3.912 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.145 -10.944 -4.371 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -6.598 -11.520 -2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -6.611 -9.854 -1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -8.556 -11.045 -0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.022 -9.808 -1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -9.010 -11.422 -2.422 1.00 0.00 H new ATOM 1023 N GLN A 71 -3.906 -7.816 -5.591 1.00 0.00 N ATOM 1024 CA GLN A 71 -3.570 -8.017 -7.001 1.00 0.00 C ATOM 1025 C GLN A 71 -3.778 -9.468 -7.436 1.00 0.00 C ATOM 1026 O GLN A 71 -3.744 -9.772 -8.627 1.00 0.00 O ATOM 1027 CB GLN A 71 -2.122 -7.600 -7.266 1.00 0.00 C ATOM 1028 CG GLN A 71 -1.894 -7.044 -8.662 1.00 0.00 C ATOM 1029 CD GLN A 71 -2.798 -5.867 -8.976 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -2.654 -4.788 -8.402 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -3.738 -6.069 -9.893 1.00 0.00 N ATOM 0 H GLN A 71 -3.308 -8.321 -4.937 1.00 0.00 H new ATOM 0 HA GLN A 71 -4.243 -7.392 -7.588 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -1.829 -6.849 -6.533 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -1.472 -8.462 -7.117 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -0.853 -6.735 -8.760 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -2.063 -7.833 -9.395 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -3.823 -6.980 -10.345 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -4.375 -5.313 -10.145 1.00 0.00 H new ATOM 1301 N CYS B 192 -9.747 -5.665 2.708 1.00 0.00 N ATOM 1302 CA CYS B 192 -11.009 -6.318 3.051 1.00 0.00 C ATOM 1303 C CYS B 192 -11.725 -6.852 1.843 1.00 0.00 C ATOM 1304 O CYS B 192 -12.082 -8.028 1.771 1.00 0.00 O ATOM 1305 CB CYS B 192 -11.959 -5.340 3.785 1.00 0.00 C ATOM 1306 SG CYS B 192 -13.390 -4.652 2.823 1.00 0.00 S ATOM 0 HA CYS B 192 -10.747 -7.152 3.702 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -12.357 -5.852 4.661 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -11.364 -4.502 4.149 1.00 0.00 H new ATOM 1311 N CYS B 193 -12.050 -5.933 0.964 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.865 -6.254 -0.177 1.00 0.00 C ATOM 1313 C CYS B 193 -12.670 -5.249 -1.313 1.00 0.00 C ATOM 1314 O CYS B 193 -12.022 -4.218 -1.133 1.00 0.00 O ATOM 1315 CB CYS B 193 -14.321 -6.246 0.316 1.00 0.00 C ATOM 1316 SG CYS B 193 -14.504 -6.240 2.156 1.00 0.00 S ATOM 0 H CYS B 193 -11.760 -4.957 1.020 1.00 0.00 H new ATOM 0 HA CYS B 193 -12.587 -7.226 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -14.824 -5.369 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -14.832 -7.121 -0.085 1.00 0.00 H new ATOM 1321 N PRO B 194 -13.232 -5.536 -2.507 1.00 0.00 N ATOM 1322 CA PRO B 194 -13.122 -4.659 -3.676 1.00 0.00 C ATOM 1323 C PRO B 194 -13.349 -3.189 -3.336 1.00 0.00 C ATOM 1324 O PRO B 194 -12.415 -2.387 -3.360 1.00 0.00 O ATOM 1325 CB PRO B 194 -14.221 -5.167 -4.627 1.00 0.00 C ATOM 1326 CG PRO B 194 -14.960 -6.230 -3.875 1.00 0.00 C ATOM 1327 CD PRO B 194 -14.019 -6.733 -2.819 1.00 0.00 C ATOM 0 HA PRO B 194 -12.121 -4.696 -4.106 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -14.891 -4.357 -4.917 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -13.789 -5.567 -5.544 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -15.868 -5.828 -3.426 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -15.264 -7.037 -4.541 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -14.551 -7.109 -1.945 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -13.394 -7.547 -3.186 1.00 0.00 H new ATOM 1335 N ASP B 195 -14.593 -2.836 -3.026 1.00 0.00 N ATOM 1336 CA ASP B 195 -14.933 -1.463 -2.691 1.00 0.00 C ATOM 1337 C ASP B 195 -16.014 -1.414 -1.609 1.00 0.00 C ATOM 1338 O ASP B 195 -15.709 -1.307 -0.421 1.00 0.00 O ATOM 1339 CB ASP B 195 -15.400 -0.710 -3.940 1.00 0.00 C ATOM 1340 CG ASP B 195 -14.249 -0.080 -4.700 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -13.311 -0.816 -5.074 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -14.288 1.149 -4.922 1.00 0.00 O ATOM 0 H ASP B 195 -15.380 -3.484 -3.001 1.00 0.00 H new ATOM 0 HA ASP B 195 -14.038 -0.979 -2.301 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -15.933 -1.397 -4.597 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -16.108 0.066 -3.649 1.00 0.00 H new ATOM 1347 N THR B 196 -17.276 -1.487 -2.028 1.00 0.00 N ATOM 1348 CA THR B 196 -18.402 -1.445 -1.096 1.00 0.00 C ATOM 1349 C THR B 196 -19.651 -2.085 -1.688 1.00 0.00 C ATOM 1350 O THR B 196 -20.758 -1.579 -1.495 1.00 0.00 O ATOM 1351 CB THR B 196 -18.699 0.000 -0.691 1.00 0.00 C ATOM 1352 OG1 THR B 196 -17.529 0.792 -0.765 1.00 0.00 O ATOM 1353 CG2 THR B 196 -19.251 0.126 0.712 1.00 0.00 C ATOM 0 H THR B 196 -17.545 -1.576 -3.008 1.00 0.00 H new ATOM 0 HA THR B 196 -18.119 -2.019 -0.214 1.00 0.00 H new ATOM 0 HB THR B 196 -19.456 0.348 -1.395 1.00 0.00 H new ATOM 0 HG1 THR B 196 -17.740 1.713 -0.504 1.00 0.00 H new ATOM 0 HG21 THR B 196 -19.440 1.176 0.936 1.00 0.00 H new ATOM 0 HG22 THR B 196 -20.183 -0.434 0.788 1.00 0.00 H new ATOM 0 HG23 THR B 196 -18.529 -0.273 1.424 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.518 -3.248 -2.355 1.00 0.00 N ATOM 1362 CA PRO B 197 -20.676 -3.966 -2.881 1.00 0.00 C ATOM 1363 C PRO B 197 -21.419 -4.628 -1.723 1.00 0.00 C ATOM 1364 O PRO B 197 -22.217 -5.549 -1.902 1.00 0.00 O ATOM 1365 CB PRO B 197 -20.053 -5.013 -3.800 1.00 0.00 C ATOM 1366 CG PRO B 197 -18.717 -5.286 -3.199 1.00 0.00 C ATOM 1367 CD PRO B 197 -18.261 -3.989 -2.578 1.00 0.00 C ATOM 0 HA PRO B 197 -21.396 -3.334 -3.401 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -20.661 -5.916 -3.843 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -19.961 -4.642 -4.821 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -18.781 -6.075 -2.450 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.011 -5.624 -3.957 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -17.725 -4.159 -1.644 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -17.586 -3.444 -3.238 1.00 0.00 H new ATOM 1375 N TYR B 198 -21.102 -4.135 -0.527 1.00 0.00 N ATOM 1376 CA TYR B 198 -21.651 -4.613 0.720 1.00 0.00 C ATOM 1377 C TYR B 198 -23.047 -4.047 0.966 1.00 0.00 C ATOM 1378 O TYR B 198 -24.016 -4.835 0.941 1.00 0.00 O ATOM 1379 CB TYR B 198 -20.698 -4.180 1.836 1.00 0.00 C ATOM 1380 CG TYR B 198 -21.111 -4.652 3.211 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -21.392 -5.991 3.449 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -21.224 -3.758 4.268 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -21.772 -6.426 4.704 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -21.604 -4.186 5.526 1.00 0.00 C ATOM 1385 CZ TYR B 198 -21.877 -5.520 5.738 1.00 0.00 C ATOM 1386 OH TYR B 198 -22.257 -5.951 6.988 1.00 0.00 O ATOM 0 H TYR B 198 -20.437 -3.371 -0.406 1.00 0.00 H new ATOM 0 HA TYR B 198 -21.748 -5.698 0.690 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -19.700 -4.560 1.616 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -20.630 -3.092 1.841 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -21.312 -6.703 2.641 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -21.012 -2.712 4.104 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -21.986 -7.471 4.874 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -21.687 -3.479 6.338 1.00 0.00 H new ATOM 0 HH TYR B 198 -22.281 -5.189 7.603 1.00 0.00 H new