USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot 151:sc= -1.26 USER MOD Set 1.2: A 29 CYS SG : rot 45:sc= 0.504 USER MOD Set 1.3: A 55 CYS SG : rot -126:sc= 0.864 USER MOD Set 1.4: A 58 CYS SG : rot 84:sc= -1.26 USER MOD Set 2.1: A 9 CYS SG : rot 137:sc= 0.729 USER MOD Set 2.2: A 12 CYS SG : rot -40:sc= -0.639 USER MOD Set 2.3: A 23 MET CE :methyl -152:sc= -0.0588 (180deg=-0.0168) USER MOD Set 2.4: A 34 HIS : no HE2:sc= -0.382 K(o=-1.8,f=-6.4) USER MOD Set 2.5: A 37 CYS SG : rot -160:sc= -1.46 USER MOD Set 3.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 21 ASN : amide:sc= -4.81! C(o=-4.8!,f=-8.1!) USER MOD Set 4.1: A 10 THR OG1 : rot 80:sc= -0.371 USER MOD Set 4.2: A 31 GLN : amide:sc= 0 X(o=-0.37,f=-0.37) USER MOD Single : A 13 GLN : amide:sc= -0.45 K(o=-0.45,f=-2) USER MOD Single : A 17 SER OG : rot 16:sc= 1.11 USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -1.52 (180deg=-2.27!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -1.85 K(o=-1.8,f=-7.1!) USER MOD Single : A 38 HIS : no HE2:sc= -2.01! C(o=-2!,f=-13!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0641 X(o=-0.064,f=-0.064) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 108:sc= 0.242 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.760 -0.887 -4.128 1.00 0.00 N ATOM 60 CA GLY A 7 -11.434 -1.400 -3.841 1.00 0.00 C ATOM 61 C GLY A 7 -10.866 -2.212 -4.989 1.00 0.00 C ATOM 62 O GLY A 7 -10.288 -3.279 -4.778 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.765 -0.568 -3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.474 -2.020 -2.946 1.00 0.00 H new ATOM 66 N VAL A 8 -11.031 -1.708 -6.207 1.00 0.00 N ATOM 67 CA VAL A 8 -10.531 -2.394 -7.393 1.00 0.00 C ATOM 68 C VAL A 8 -9.270 -1.723 -7.925 1.00 0.00 C ATOM 69 O VAL A 8 -8.904 -0.630 -7.491 1.00 0.00 O ATOM 70 CB VAL A 8 -11.591 -2.429 -8.510 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.260 -3.511 -9.526 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.977 -2.644 -7.921 1.00 0.00 C ATOM 0 H VAL A 8 -11.507 -0.827 -6.399 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.297 -3.415 -7.093 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.585 -1.468 -9.024 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.020 -3.521 -10.308 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.285 -3.308 -9.970 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.237 -4.481 -9.030 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.714 -2.666 -8.724 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.000 -3.591 -7.381 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.211 -1.830 -7.236 1.00 0.00 H new ATOM 82 N CYS A 9 -8.608 -2.384 -8.869 1.00 0.00 N ATOM 83 CA CYS A 9 -7.386 -1.852 -9.462 1.00 0.00 C ATOM 84 C CYS A 9 -7.643 -0.495 -10.110 1.00 0.00 C ATOM 85 O CYS A 9 -8.791 -0.097 -10.312 1.00 0.00 O ATOM 86 CB CYS A 9 -6.831 -2.830 -10.500 1.00 0.00 C ATOM 87 SG CYS A 9 -5.095 -2.522 -10.957 1.00 0.00 S ATOM 0 H CYS A 9 -8.897 -3.289 -9.240 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.652 -1.722 -8.667 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.919 -3.845 -10.111 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.447 -2.778 -11.398 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.453 -3.651 -11.008 1.00 0.00 H new ATOM 92 N THR A 10 -6.565 0.212 -10.437 1.00 0.00 N ATOM 93 CA THR A 10 -6.672 1.524 -11.062 1.00 0.00 C ATOM 94 C THR A 10 -6.137 1.498 -12.489 1.00 0.00 C ATOM 95 O THR A 10 -6.303 2.459 -13.241 1.00 0.00 O ATOM 96 CB THR A 10 -5.908 2.593 -10.258 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.298 2.543 -8.881 1.00 0.00 O ATOM 98 CG2 THR A 10 -6.175 3.983 -10.816 1.00 0.00 C ATOM 0 H THR A 10 -5.608 -0.103 -10.279 1.00 0.00 H new ATOM 0 HA THR A 10 -7.731 1.781 -11.079 1.00 0.00 H new ATOM 0 HB THR A 10 -4.841 2.384 -10.340 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.825 1.811 -8.433 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.625 4.721 -10.232 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.850 4.027 -11.855 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.242 4.198 -10.761 1.00 0.00 H new ATOM 106 N ILE A 11 -5.495 0.394 -12.855 1.00 0.00 N ATOM 107 CA ILE A 11 -4.937 0.244 -14.193 1.00 0.00 C ATOM 108 C ILE A 11 -5.867 -0.568 -15.089 1.00 0.00 C ATOM 109 O ILE A 11 -6.235 -0.130 -16.179 1.00 0.00 O ATOM 110 CB ILE A 11 -3.556 -0.437 -14.155 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.582 0.383 -13.306 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.015 -0.618 -15.565 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.708 0.123 -11.821 1.00 0.00 C ATOM 0 H ILE A 11 -5.348 -0.409 -12.244 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.827 1.248 -14.602 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.665 -1.421 -13.700 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.562 0.160 -13.620 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.750 1.443 -13.497 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.039 -1.100 -15.521 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.701 -1.239 -16.141 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.917 0.356 -16.045 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.988 0.738 -11.282 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.717 0.373 -11.492 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.511 -0.930 -11.618 1.00 0.00 H new ATOM 125 N CYS A 12 -6.245 -1.752 -14.620 1.00 0.00 N ATOM 126 CA CYS A 12 -7.134 -2.626 -15.376 1.00 0.00 C ATOM 127 C CYS A 12 -8.525 -2.660 -14.750 1.00 0.00 C ATOM 128 O CYS A 12 -9.475 -3.159 -15.353 1.00 0.00 O ATOM 129 CB CYS A 12 -6.557 -4.042 -15.441 1.00 0.00 C ATOM 130 SG CYS A 12 -6.380 -4.848 -13.817 1.00 0.00 S ATOM 0 H CYS A 12 -5.949 -2.129 -13.719 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.220 -2.229 -16.387 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.200 -4.656 -16.071 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.581 -4.003 -15.924 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.947 -3.983 -12.948 1.00 0.00 H new ATOM 135 N GLN A 13 -8.636 -2.126 -13.538 1.00 0.00 N ATOM 136 CA GLN A 13 -9.911 -2.096 -12.831 1.00 0.00 C ATOM 137 C GLN A 13 -10.454 -3.506 -12.627 1.00 0.00 C ATOM 138 O GLN A 13 -11.599 -3.796 -12.972 1.00 0.00 O ATOM 139 CB GLN A 13 -10.927 -1.252 -13.604 1.00 0.00 C ATOM 140 CG GLN A 13 -10.708 0.245 -13.461 1.00 0.00 C ATOM 141 CD GLN A 13 -10.992 0.746 -12.059 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.531 0.018 -11.225 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.632 1.996 -11.792 1.00 0.00 N ATOM 0 H GLN A 13 -7.859 -1.709 -13.025 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.744 -1.646 -11.852 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.880 -1.518 -14.660 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.931 -1.499 -13.257 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.678 0.484 -13.726 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.350 0.771 -14.168 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.188 2.564 -12.513 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -10.800 2.388 -10.865 1.00 0.00 H new ATOM 152 N GLU A 14 -9.624 -4.379 -12.065 1.00 0.00 N ATOM 153 CA GLU A 14 -10.022 -5.760 -11.816 1.00 0.00 C ATOM 154 C GLU A 14 -9.825 -6.127 -10.348 1.00 0.00 C ATOM 155 O GLU A 14 -8.766 -5.878 -9.773 1.00 0.00 O ATOM 156 CB GLU A 14 -9.218 -6.713 -12.704 1.00 0.00 C ATOM 157 CG GLU A 14 -9.663 -6.711 -14.157 1.00 0.00 C ATOM 158 CD GLU A 14 -11.044 -7.307 -14.345 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.436 -8.168 -13.529 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.734 -6.913 -15.309 1.00 0.00 O ATOM 0 H GLU A 14 -8.673 -4.155 -11.774 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.081 -5.856 -12.057 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.164 -6.440 -12.655 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.304 -7.725 -12.308 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.659 -5.688 -14.533 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.945 -7.273 -14.754 1.00 0.00 H new ATOM 167 N GLU A 15 -10.854 -6.719 -9.750 1.00 0.00 N ATOM 168 CA GLU A 15 -10.794 -7.119 -8.349 1.00 0.00 C ATOM 169 C GLU A 15 -9.962 -8.387 -8.180 1.00 0.00 C ATOM 170 O GLU A 15 -9.308 -8.582 -7.155 1.00 0.00 O ATOM 171 CB GLU A 15 -12.204 -7.345 -7.800 1.00 0.00 C ATOM 172 CG GLU A 15 -12.906 -6.065 -7.380 1.00 0.00 C ATOM 173 CD GLU A 15 -13.958 -6.299 -6.313 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.899 -7.079 -6.567 1.00 0.00 O ATOM 175 OE2 GLU A 15 -13.839 -5.701 -5.222 1.00 0.00 O ATOM 0 H GLU A 15 -11.738 -6.932 -10.213 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.317 -6.315 -7.788 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.804 -7.846 -8.559 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.148 -8.017 -6.943 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.167 -5.356 -7.007 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.374 -5.609 -8.252 1.00 0.00 H new ATOM 182 N TYR A 16 -9.991 -9.246 -9.192 1.00 0.00 N ATOM 183 CA TYR A 16 -9.242 -10.497 -9.156 1.00 0.00 C ATOM 184 C TYR A 16 -7.781 -10.246 -8.798 1.00 0.00 C ATOM 185 O TYR A 16 -7.111 -9.420 -9.417 1.00 0.00 O ATOM 186 CB TYR A 16 -9.334 -11.210 -10.506 1.00 0.00 C ATOM 187 CG TYR A 16 -8.220 -10.844 -11.460 1.00 0.00 C ATOM 188 CD1 TYR A 16 -6.925 -11.307 -11.258 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.461 -10.035 -12.564 1.00 0.00 C ATOM 190 CE1 TYR A 16 -5.904 -10.974 -12.127 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.446 -9.699 -13.439 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.170 -10.171 -13.216 1.00 0.00 C ATOM 193 OH TYR A 16 -5.156 -9.837 -14.085 1.00 0.00 O ATOM 0 H TYR A 16 -10.525 -9.099 -10.048 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.681 -11.133 -8.387 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.320 -12.287 -10.340 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.291 -10.971 -10.969 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.713 -11.938 -10.407 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.459 -9.662 -12.741 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.903 -11.341 -11.954 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.651 -9.070 -14.293 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.511 -9.267 -14.799 1.00 0.00 H new ATOM 203 N SER A 17 -7.292 -10.968 -7.794 1.00 0.00 N ATOM 204 CA SER A 17 -5.911 -10.823 -7.350 1.00 0.00 C ATOM 205 C SER A 17 -5.320 -12.175 -6.961 1.00 0.00 C ATOM 206 O SER A 17 -5.690 -12.755 -5.941 1.00 0.00 O ATOM 207 CB SER A 17 -5.832 -9.859 -6.164 1.00 0.00 C ATOM 208 OG SER A 17 -6.427 -10.424 -5.008 1.00 0.00 O ATOM 0 H SER A 17 -7.832 -11.659 -7.273 1.00 0.00 H new ATOM 0 HA SER A 17 -5.330 -10.417 -8.178 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.790 -9.615 -5.958 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.334 -8.925 -6.416 1.00 0.00 H new ATOM 0 HG SER A 17 -6.528 -11.391 -5.131 1.00 0.00 H new ATOM 214 N GLU A 18 -4.400 -12.670 -7.783 1.00 0.00 N ATOM 215 CA GLU A 18 -3.759 -13.954 -7.526 1.00 0.00 C ATOM 216 C GLU A 18 -2.252 -13.865 -7.754 1.00 0.00 C ATOM 217 O GLU A 18 -1.792 -13.756 -8.890 1.00 0.00 O ATOM 218 CB GLU A 18 -4.359 -15.038 -8.424 1.00 0.00 C ATOM 219 CG GLU A 18 -3.635 -16.371 -8.337 1.00 0.00 C ATOM 220 CD GLU A 18 -4.057 -17.337 -9.427 1.00 0.00 C ATOM 221 OE1 GLU A 18 -5.273 -17.445 -9.686 1.00 0.00 O ATOM 222 OE2 GLU A 18 -3.169 -17.984 -10.021 1.00 0.00 O ATOM 0 H GLU A 18 -4.082 -12.202 -8.632 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.936 -14.217 -6.483 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.405 -15.184 -8.154 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.342 -14.692 -9.457 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.560 -16.201 -8.403 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.827 -16.822 -7.363 1.00 0.00 H new ATOM 229 N ALA A 19 -1.491 -13.913 -6.666 1.00 0.00 N ATOM 230 CA ALA A 19 -0.038 -13.839 -6.747 1.00 0.00 C ATOM 231 C ALA A 19 0.498 -14.748 -7.848 1.00 0.00 C ATOM 232 O ALA A 19 -0.124 -15.743 -8.221 1.00 0.00 O ATOM 233 CB ALA A 19 0.584 -14.206 -5.408 1.00 0.00 C ATOM 0 H ALA A 19 -1.857 -14.003 -5.718 1.00 0.00 H new ATOM 0 HA ALA A 19 0.236 -12.813 -6.994 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.670 -14.147 -5.483 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.235 -13.513 -4.642 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.294 -15.221 -5.138 1.00 0.00 H new ATOM 239 N PRO A 20 1.678 -14.401 -8.382 1.00 0.00 N ATOM 240 CA PRO A 20 2.427 -13.218 -7.945 1.00 0.00 C ATOM 241 C PRO A 20 1.746 -11.917 -8.357 1.00 0.00 C ATOM 242 O PRO A 20 2.237 -10.829 -8.061 1.00 0.00 O ATOM 243 CB PRO A 20 3.772 -13.367 -8.659 1.00 0.00 C ATOM 244 CG PRO A 20 3.474 -14.197 -9.861 1.00 0.00 C ATOM 245 CD PRO A 20 2.372 -15.135 -9.453 1.00 0.00 C ATOM 0 HA PRO A 20 2.509 -13.165 -6.859 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.181 -12.396 -8.940 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.509 -13.850 -8.018 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.165 -13.573 -10.699 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.357 -14.749 -10.183 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.705 -15.357 -10.286 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.766 -16.087 -9.098 1.00 0.00 H new ATOM 253 N ASN A 21 0.613 -12.038 -9.042 1.00 0.00 N ATOM 254 CA ASN A 21 -0.134 -10.870 -9.494 1.00 0.00 C ATOM 255 C ASN A 21 -1.127 -10.414 -8.429 1.00 0.00 C ATOM 256 O ASN A 21 -2.275 -10.092 -8.735 1.00 0.00 O ATOM 257 CB ASN A 21 -0.874 -11.186 -10.796 1.00 0.00 C ATOM 258 CG ASN A 21 -1.376 -9.936 -11.492 1.00 0.00 C ATOM 259 OD1 ASN A 21 -0.996 -8.819 -11.140 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.237 -10.119 -12.487 1.00 0.00 N ATOM 0 H ASN A 21 0.193 -12.932 -9.296 1.00 0.00 H new ATOM 0 HA ASN A 21 0.575 -10.062 -9.673 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.209 -11.730 -11.466 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.717 -11.843 -10.582 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.610 -9.316 -12.993 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.525 -11.063 -12.745 1.00 0.00 H new ATOM 267 N GLU A 22 -0.676 -10.389 -7.179 1.00 0.00 N ATOM 268 CA GLU A 22 -1.526 -9.973 -6.070 1.00 0.00 C ATOM 269 C GLU A 22 -1.850 -8.484 -6.161 1.00 0.00 C ATOM 270 O GLU A 22 -1.314 -7.773 -7.010 1.00 0.00 O ATOM 271 CB GLU A 22 -0.844 -10.276 -4.734 1.00 0.00 C ATOM 272 CG GLU A 22 -1.174 -11.652 -4.181 1.00 0.00 C ATOM 273 CD GLU A 22 -0.373 -11.989 -2.938 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.830 -11.656 -2.899 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.950 -12.585 -2.004 1.00 0.00 O ATOM 0 H GLU A 22 0.272 -10.652 -6.909 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.458 -10.535 -6.130 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.236 -10.193 -4.860 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.139 -9.521 -4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.238 -11.700 -3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.982 -12.403 -4.947 1.00 0.00 H new ATOM 282 N MET A 23 -2.731 -8.021 -5.281 1.00 0.00 N ATOM 283 CA MET A 23 -3.126 -6.618 -5.262 1.00 0.00 C ATOM 284 C MET A 23 -2.555 -5.909 -4.038 1.00 0.00 C ATOM 285 O MET A 23 -2.364 -6.520 -2.987 1.00 0.00 O ATOM 286 CB MET A 23 -4.651 -6.495 -5.272 1.00 0.00 C ATOM 287 CG MET A 23 -5.145 -5.059 -5.343 1.00 0.00 C ATOM 288 SD MET A 23 -6.942 -4.946 -5.441 1.00 0.00 S ATOM 289 CE MET A 23 -7.198 -5.156 -7.201 1.00 0.00 C ATOM 0 H MET A 23 -3.185 -8.597 -4.572 1.00 0.00 H new ATOM 0 HA MET A 23 -2.725 -6.141 -6.156 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.046 -7.049 -6.123 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.051 -6.964 -4.373 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.798 -4.516 -4.464 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.706 -4.571 -6.213 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.112 -4.643 -7.499 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.352 -4.735 -7.744 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.286 -6.218 -7.432 1.00 0.00 H new ATOM 299 N VAL A 24 -2.285 -4.615 -4.181 1.00 0.00 N ATOM 300 CA VAL A 24 -1.736 -3.823 -3.087 1.00 0.00 C ATOM 301 C VAL A 24 -2.356 -2.431 -3.052 1.00 0.00 C ATOM 302 O VAL A 24 -2.292 -1.687 -4.032 1.00 0.00 O ATOM 303 CB VAL A 24 -0.206 -3.689 -3.202 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.342 -2.832 -2.072 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.449 -5.062 -3.207 1.00 0.00 C ATOM 0 H VAL A 24 -2.438 -4.093 -5.044 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.978 -4.349 -2.164 1.00 0.00 H new ATOM 0 HB VAL A 24 0.028 -3.196 -4.145 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.424 -2.749 -2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.104 -1.839 -2.120 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.099 -3.293 -1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.530 -4.949 -3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.208 -5.584 -2.281 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.079 -5.638 -4.055 1.00 0.00 H new ATOM 315 N ILE A 25 -2.954 -2.084 -1.918 1.00 0.00 N ATOM 316 CA ILE A 25 -3.584 -0.779 -1.755 1.00 0.00 C ATOM 317 C ILE A 25 -2.594 0.246 -1.212 1.00 0.00 C ATOM 318 O ILE A 25 -1.768 -0.067 -0.354 1.00 0.00 O ATOM 319 CB ILE A 25 -4.798 -0.854 -0.810 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.785 -1.918 -1.295 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.479 0.503 -0.713 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.198 -1.745 -2.740 1.00 0.00 C ATOM 0 H ILE A 25 -3.016 -2.688 -1.098 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.922 -0.466 -2.743 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.449 -1.135 0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.336 -2.903 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.674 -1.891 -0.666 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.335 0.433 -0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.773 1.238 -0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.818 0.812 -1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.898 -2.534 -3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.677 -0.774 -2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.317 -1.802 -3.380 1.00 0.00 H new ATOM 334 N CYS A 26 -2.684 1.472 -1.716 1.00 0.00 N ATOM 335 CA CYS A 26 -1.797 2.544 -1.282 1.00 0.00 C ATOM 336 C CYS A 26 -2.239 3.102 0.068 1.00 0.00 C ATOM 337 O CYS A 26 -3.422 3.073 0.406 1.00 0.00 O ATOM 338 CB CYS A 26 -1.769 3.664 -2.324 1.00 0.00 C ATOM 339 SG CYS A 26 -0.798 5.122 -1.823 1.00 0.00 S ATOM 0 H CYS A 26 -3.363 1.748 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.794 2.131 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.359 3.270 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.792 3.977 -2.533 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.305 5.699 -2.879 1.00 0.00 H new ATOM 344 N ASP A 27 -1.280 3.610 0.834 1.00 0.00 N ATOM 345 CA ASP A 27 -1.569 4.175 2.147 1.00 0.00 C ATOM 346 C ASP A 27 -2.086 5.605 2.020 1.00 0.00 C ATOM 347 O ASP A 27 -3.018 6.004 2.719 1.00 0.00 O ATOM 348 CB ASP A 27 -0.317 4.148 3.025 1.00 0.00 C ATOM 349 CG ASP A 27 -0.555 4.759 4.392 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.295 5.761 4.473 1.00 0.00 O ATOM 351 OD2 ASP A 27 0.000 4.235 5.381 1.00 0.00 O ATOM 0 H ASP A 27 -0.296 3.642 0.568 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.343 3.567 2.615 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.017 3.117 3.144 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.486 4.688 2.524 1.00 0.00 H new ATOM 356 N LYS A 28 -1.474 6.373 1.125 1.00 0.00 N ATOM 357 CA LYS A 28 -1.871 7.759 0.906 1.00 0.00 C ATOM 358 C LYS A 28 -3.191 7.832 0.145 1.00 0.00 C ATOM 359 O LYS A 28 -4.237 8.128 0.723 1.00 0.00 O ATOM 360 CB LYS A 28 -0.782 8.507 0.134 1.00 0.00 C ATOM 361 CG LYS A 28 -1.105 9.971 -0.108 1.00 0.00 C ATOM 362 CD LYS A 28 0.157 10.807 -0.236 1.00 0.00 C ATOM 363 CE LYS A 28 0.674 11.248 1.125 1.00 0.00 C ATOM 364 NZ LYS A 28 1.164 10.097 1.932 1.00 0.00 N ATOM 0 H LYS A 28 -0.700 6.059 0.539 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.006 8.231 1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.156 8.437 0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.625 8.015 -0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.700 10.068 -1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.712 10.351 0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.926 10.230 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.047 11.684 -0.851 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.482 11.967 0.991 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.121 11.759 1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.704 10.450 2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.354 9.539 2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.778 9.497 1.344 1.00 0.00 H new ATOM 378 N CYS A 29 -3.135 7.561 -1.155 1.00 0.00 N ATOM 379 CA CYS A 29 -4.325 7.595 -1.996 1.00 0.00 C ATOM 380 C CYS A 29 -5.388 6.632 -1.473 1.00 0.00 C ATOM 381 O CYS A 29 -6.459 7.051 -1.035 1.00 0.00 O ATOM 382 CB CYS A 29 -3.966 7.240 -3.440 1.00 0.00 C ATOM 383 SG CYS A 29 -2.413 7.991 -4.025 1.00 0.00 S ATOM 0 H CYS A 29 -2.277 7.315 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.730 8.607 -1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.889 6.156 -3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.779 7.556 -4.094 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.495 7.855 -3.114 1.00 0.00 H new ATOM 388 N GLY A 30 -5.083 5.339 -1.523 1.00 0.00 N ATOM 389 CA GLY A 30 -6.021 4.337 -1.052 1.00 0.00 C ATOM 390 C GLY A 30 -6.565 3.478 -2.177 1.00 0.00 C ATOM 391 O GLY A 30 -7.686 2.976 -2.096 1.00 0.00 O ATOM 0 H GLY A 30 -4.203 4.968 -1.881 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.529 3.699 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.849 4.830 -0.542 1.00 0.00 H new ATOM 395 N GLN A 31 -5.770 3.310 -3.229 1.00 0.00 N ATOM 396 CA GLN A 31 -6.180 2.507 -4.375 1.00 0.00 C ATOM 397 C GLN A 31 -5.285 1.283 -4.530 1.00 0.00 C ATOM 398 O GLN A 31 -4.144 1.273 -4.069 1.00 0.00 O ATOM 399 CB GLN A 31 -6.141 3.348 -5.653 1.00 0.00 C ATOM 400 CG GLN A 31 -7.170 4.466 -5.677 1.00 0.00 C ATOM 401 CD GLN A 31 -7.556 4.874 -7.085 1.00 0.00 C ATOM 402 OE1 GLN A 31 -6.947 5.768 -7.674 1.00 0.00 O ATOM 403 NE2 GLN A 31 -8.572 4.219 -7.634 1.00 0.00 N ATOM 0 H GLN A 31 -4.839 3.719 -3.311 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.201 2.167 -4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.146 3.779 -5.764 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.304 2.697 -6.512 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.062 4.145 -5.138 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.772 5.332 -5.148 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.048 3.485 -7.110 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.876 4.450 -8.580 1.00 0.00 H new ATOM 412 N GLY A 32 -5.810 0.250 -5.182 1.00 0.00 N ATOM 413 CA GLY A 32 -5.045 -0.966 -5.386 1.00 0.00 C ATOM 414 C GLY A 32 -4.310 -0.973 -6.711 1.00 0.00 C ATOM 415 O GLY A 32 -4.766 -0.374 -7.686 1.00 0.00 O ATOM 0 H GLY A 32 -6.752 0.234 -5.573 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.326 -1.080 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.715 -1.825 -5.341 1.00 0.00 H new ATOM 419 N TYR A 33 -3.168 -1.651 -6.749 1.00 0.00 N ATOM 420 CA TYR A 33 -2.365 -1.730 -7.964 1.00 0.00 C ATOM 421 C TYR A 33 -1.701 -3.097 -8.090 1.00 0.00 C ATOM 422 O TYR A 33 -0.758 -3.413 -7.364 1.00 0.00 O ATOM 423 CB TYR A 33 -1.300 -0.631 -7.969 1.00 0.00 C ATOM 424 CG TYR A 33 -1.870 0.765 -7.864 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.439 1.217 -6.679 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.841 1.632 -8.949 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.962 2.492 -6.579 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.360 2.909 -8.857 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.919 3.334 -7.671 1.00 0.00 C ATOM 430 OH TYR A 33 -3.439 4.605 -7.576 1.00 0.00 O ATOM 0 H TYR A 33 -2.777 -2.154 -5.952 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.028 -1.588 -8.817 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.614 -0.798 -7.138 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.715 -0.708 -8.886 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.473 0.561 -5.822 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.405 1.302 -9.880 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.402 2.827 -5.651 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.328 3.571 -9.710 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.328 5.069 -8.432 1.00 0.00 H new ATOM 440 N HIS A 34 -2.201 -3.906 -9.019 1.00 0.00 N ATOM 441 CA HIS A 34 -1.657 -5.241 -9.243 1.00 0.00 C ATOM 442 C HIS A 34 -0.147 -5.183 -9.458 1.00 0.00 C ATOM 443 O HIS A 34 0.372 -4.217 -10.016 1.00 0.00 O ATOM 444 CB HIS A 34 -2.331 -5.893 -10.451 1.00 0.00 C ATOM 445 CG HIS A 34 -3.773 -6.227 -10.224 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.779 -5.840 -11.084 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.376 -6.917 -9.228 1.00 0.00 C ATOM 448 CE1 HIS A 34 -5.939 -6.277 -10.625 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.722 -6.934 -9.500 1.00 0.00 N ATOM 0 H HIS A 34 -2.981 -3.661 -9.628 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.857 -5.842 -8.356 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.252 -5.222 -11.307 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.792 -6.804 -10.710 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -4.648 -5.301 -11.940 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.889 -7.370 -8.377 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.901 -6.123 -11.091 1.00 0.00 H new ATOM 457 N GLN A 35 0.549 -6.223 -9.011 1.00 0.00 N ATOM 458 CA GLN A 35 1.999 -6.289 -9.154 1.00 0.00 C ATOM 459 C GLN A 35 2.405 -6.220 -10.622 1.00 0.00 C ATOM 460 O GLN A 35 3.502 -5.768 -10.953 1.00 0.00 O ATOM 461 CB GLN A 35 2.537 -7.574 -8.523 1.00 0.00 C ATOM 462 CG GLN A 35 2.394 -7.615 -7.010 1.00 0.00 C ATOM 463 CD GLN A 35 3.020 -8.853 -6.398 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.320 -9.733 -5.896 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.345 -8.928 -6.437 1.00 0.00 N ATOM 0 H GLN A 35 0.133 -7.031 -8.547 1.00 0.00 H new ATOM 0 HA GLN A 35 2.429 -5.431 -8.637 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.012 -8.427 -8.952 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.590 -7.684 -8.783 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.859 -6.727 -6.581 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.337 -7.580 -6.748 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.886 -8.176 -6.863 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.822 -9.738 -6.041 1.00 0.00 H new ATOM 474 N LEU A 36 1.515 -6.672 -11.499 1.00 0.00 N ATOM 475 CA LEU A 36 1.781 -6.663 -12.933 1.00 0.00 C ATOM 476 C LEU A 36 1.354 -5.338 -13.557 1.00 0.00 C ATOM 477 O LEU A 36 1.785 -4.990 -14.657 1.00 0.00 O ATOM 478 CB LEU A 36 1.049 -7.820 -13.615 1.00 0.00 C ATOM 479 CG LEU A 36 1.553 -9.224 -13.279 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.679 -10.278 -13.941 1.00 0.00 C ATOM 481 CD2 LEU A 36 3.005 -9.386 -13.706 1.00 0.00 C ATOM 0 H LEU A 36 0.603 -7.049 -11.242 1.00 0.00 H new ATOM 0 HA LEU A 36 2.854 -6.784 -13.079 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.007 -7.762 -13.351 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.116 -7.680 -14.694 1.00 0.00 H new ATOM 0 HG LEU A 36 1.496 -9.361 -12.199 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.053 -11.271 -13.690 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.346 -10.176 -13.585 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.703 -10.144 -15.022 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.347 -10.391 -13.459 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.088 -9.228 -14.781 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.622 -8.655 -13.184 1.00 0.00 H new ATOM 493 N CYS A 37 0.507 -4.601 -12.847 1.00 0.00 N ATOM 494 CA CYS A 37 0.023 -3.313 -13.329 1.00 0.00 C ATOM 495 C CYS A 37 0.943 -2.182 -12.877 1.00 0.00 C ATOM 496 O CYS A 37 1.429 -1.399 -13.694 1.00 0.00 O ATOM 497 CB CYS A 37 -1.400 -3.059 -12.827 1.00 0.00 C ATOM 498 SG CYS A 37 -2.663 -4.113 -13.609 1.00 0.00 S ATOM 0 H CYS A 37 0.141 -4.874 -11.935 1.00 0.00 H new ATOM 0 HA CYS A 37 0.018 -3.340 -14.419 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.427 -3.217 -11.749 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.655 -2.014 -13.003 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.835 -3.570 -13.459 1.00 0.00 H new ATOM 503 N HIS A 38 1.178 -2.104 -11.571 1.00 0.00 N ATOM 504 CA HIS A 38 2.040 -1.069 -11.010 1.00 0.00 C ATOM 505 C HIS A 38 3.426 -1.113 -11.648 1.00 0.00 C ATOM 506 O HIS A 38 4.119 -2.129 -11.584 1.00 0.00 O ATOM 507 CB HIS A 38 2.157 -1.240 -9.495 1.00 0.00 C ATOM 508 CG HIS A 38 2.914 -0.135 -8.825 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.291 -0.060 -8.821 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.478 0.946 -8.136 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.669 1.017 -8.157 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.588 1.645 -7.731 1.00 0.00 N ATOM 0 H HIS A 38 0.784 -2.744 -10.882 1.00 0.00 H new ATOM 0 HA HIS A 38 1.591 -0.099 -11.225 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.157 -1.297 -9.066 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.650 -2.189 -9.282 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.919 -0.732 -9.262 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.449 1.209 -7.941 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.689 1.331 -7.991 1.00 0.00 H new ATOM 520 N THR A 39 3.824 -0.004 -12.263 1.00 0.00 N ATOM 521 CA THR A 39 5.125 0.085 -12.914 1.00 0.00 C ATOM 522 C THR A 39 6.056 1.023 -12.155 1.00 0.00 C ATOM 523 O THR A 39 5.741 2.188 -11.914 1.00 0.00 O ATOM 524 CB THR A 39 4.994 0.574 -14.368 1.00 0.00 C ATOM 525 OG1 THR A 39 4.106 -0.282 -15.095 1.00 0.00 O ATOM 526 CG2 THR A 39 6.352 0.605 -15.053 1.00 0.00 C ATOM 0 H THR A 39 3.263 0.846 -12.324 1.00 0.00 H new ATOM 0 HA THR A 39 5.548 -0.920 -12.914 1.00 0.00 H new ATOM 0 HB THR A 39 4.590 1.586 -14.353 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.027 0.037 -16.018 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.234 0.954 -16.079 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.016 1.281 -14.514 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.780 -0.397 -15.057 1.00 0.00 H new ATOM 534 N PRO A 40 7.233 0.507 -11.770 1.00 0.00 N ATOM 535 CA PRO A 40 7.619 -0.879 -12.051 1.00 0.00 C ATOM 536 C PRO A 40 6.803 -1.883 -11.245 1.00 0.00 C ATOM 537 O PRO A 40 6.103 -1.514 -10.301 1.00 0.00 O ATOM 538 CB PRO A 40 9.091 -0.929 -11.634 1.00 0.00 C ATOM 539 CG PRO A 40 9.233 0.152 -10.618 1.00 0.00 C ATOM 540 CD PRO A 40 8.276 1.236 -11.030 1.00 0.00 C ATOM 0 HA PRO A 40 7.448 -1.146 -13.094 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.352 -1.902 -11.217 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.750 -0.761 -12.486 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.998 -0.217 -9.620 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.256 0.526 -10.587 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.865 1.759 -10.166 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.762 1.985 -11.654 1.00 0.00 H new ATOM 548 N HIS A 41 6.898 -3.155 -11.621 1.00 0.00 N ATOM 549 CA HIS A 41 6.168 -4.213 -10.932 1.00 0.00 C ATOM 550 C HIS A 41 6.514 -4.232 -9.446 1.00 0.00 C ATOM 551 O HIS A 41 7.687 -4.233 -9.072 1.00 0.00 O ATOM 552 CB HIS A 41 6.484 -5.571 -11.558 1.00 0.00 C ATOM 553 CG HIS A 41 6.286 -5.607 -13.042 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.156 -6.242 -13.903 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.308 -5.083 -13.818 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.723 -6.105 -15.143 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.603 -5.406 -15.119 1.00 0.00 N ATOM 0 H HIS A 41 7.473 -3.478 -12.399 1.00 0.00 H new ATOM 0 HA HIS A 41 5.102 -4.013 -11.037 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.517 -5.835 -11.331 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.852 -6.330 -11.097 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.454 -4.516 -13.477 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.203 -6.498 -16.027 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.047 -5.148 -15.935 1.00 0.00 H new ATOM 565 N ILE A 42 5.486 -4.246 -8.604 1.00 0.00 N ATOM 566 CA ILE A 42 5.682 -4.265 -7.160 1.00 0.00 C ATOM 567 C ILE A 42 6.202 -5.621 -6.694 1.00 0.00 C ATOM 568 O ILE A 42 5.791 -6.663 -7.203 1.00 0.00 O ATOM 569 CB ILE A 42 4.376 -3.943 -6.410 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.844 -2.572 -6.832 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.604 -3.989 -4.906 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.351 -2.420 -6.647 1.00 0.00 C ATOM 0 H ILE A 42 4.509 -4.245 -8.897 1.00 0.00 H new ATOM 0 HA ILE A 42 6.421 -3.497 -6.932 1.00 0.00 H new ATOM 0 HB ILE A 42 3.631 -4.696 -6.668 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.354 -1.800 -6.255 1.00 0.00 H new ATOM 0 HG13 ILE A 42 4.091 -2.402 -7.880 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.672 -3.759 -4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.942 -4.985 -4.619 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.362 -3.256 -4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.044 -1.424 -6.966 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.832 -3.169 -7.245 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.099 -2.557 -5.596 1.00 0.00 H new ATOM 584 N ASP A 43 7.107 -5.599 -5.721 1.00 0.00 N ATOM 585 CA ASP A 43 7.681 -6.826 -5.183 1.00 0.00 C ATOM 586 C ASP A 43 6.713 -7.502 -4.217 1.00 0.00 C ATOM 587 O ASP A 43 6.063 -6.839 -3.409 1.00 0.00 O ATOM 588 CB ASP A 43 9.003 -6.528 -4.473 1.00 0.00 C ATOM 589 CG ASP A 43 9.951 -7.710 -4.494 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.906 -8.489 -5.469 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.738 -7.857 -3.536 1.00 0.00 O ATOM 0 H ASP A 43 7.458 -4.744 -5.289 1.00 0.00 H new ATOM 0 HA ASP A 43 7.869 -7.504 -6.015 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.483 -5.673 -4.949 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.801 -6.246 -3.440 1.00 0.00 H new ATOM 596 N SER A 44 6.621 -8.825 -4.308 1.00 0.00 N ATOM 597 CA SER A 44 5.728 -9.590 -3.446 1.00 0.00 C ATOM 598 C SER A 44 6.055 -9.350 -1.975 1.00 0.00 C ATOM 599 O SER A 44 5.159 -9.171 -1.150 1.00 0.00 O ATOM 600 CB SER A 44 5.831 -11.083 -3.766 1.00 0.00 C ATOM 601 OG SER A 44 4.665 -11.774 -3.355 1.00 0.00 O ATOM 0 H SER A 44 7.154 -9.389 -4.970 1.00 0.00 H new ATOM 0 HA SER A 44 4.708 -9.255 -3.633 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.980 -11.219 -4.837 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.703 -11.506 -3.267 1.00 0.00 H new ATOM 0 HG SER A 44 4.755 -12.725 -3.572 1.00 0.00 H new ATOM 607 N SER A 45 7.345 -9.347 -1.655 1.00 0.00 N ATOM 608 CA SER A 45 7.792 -9.133 -0.284 1.00 0.00 C ATOM 609 C SER A 45 6.882 -8.141 0.435 1.00 0.00 C ATOM 610 O SER A 45 6.294 -8.457 1.469 1.00 0.00 O ATOM 611 CB SER A 45 9.234 -8.623 -0.268 1.00 0.00 C ATOM 612 OG SER A 45 10.090 -9.495 -0.987 1.00 0.00 O ATOM 0 H SER A 45 8.099 -9.490 -2.327 1.00 0.00 H new ATOM 0 HA SER A 45 7.747 -10.088 0.240 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.275 -7.625 -0.705 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.581 -8.535 0.762 1.00 0.00 H new ATOM 0 HG SER A 45 10.359 -9.069 -1.828 1.00 0.00 H new ATOM 618 N VAL A 46 6.773 -6.938 -0.120 1.00 0.00 N ATOM 619 CA VAL A 46 5.935 -5.899 0.465 1.00 0.00 C ATOM 620 C VAL A 46 4.615 -6.474 0.966 1.00 0.00 C ATOM 621 O VAL A 46 4.241 -6.281 2.123 1.00 0.00 O ATOM 622 CB VAL A 46 5.642 -4.777 -0.548 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.731 -3.725 0.068 1.00 0.00 C ATOM 624 CG2 VAL A 46 6.938 -4.150 -1.038 1.00 0.00 C ATOM 0 H VAL A 46 7.255 -6.659 -0.975 1.00 0.00 H new ATOM 0 HA VAL A 46 6.489 -5.483 1.306 1.00 0.00 H new ATOM 0 HB VAL A 46 5.128 -5.211 -1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.535 -2.940 -0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.790 -4.188 0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.215 -3.293 0.944 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.712 -3.359 -1.753 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.482 -3.730 -0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.551 -4.911 -1.521 1.00 0.00 H new ATOM 634 N ILE A 47 3.913 -7.182 0.087 1.00 0.00 N ATOM 635 CA ILE A 47 2.635 -7.787 0.441 1.00 0.00 C ATOM 636 C ILE A 47 2.769 -8.674 1.674 1.00 0.00 C ATOM 637 O ILE A 47 2.156 -8.413 2.709 1.00 0.00 O ATOM 638 CB ILE A 47 2.068 -8.625 -0.721 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.869 -7.749 -1.960 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.757 -9.280 -0.312 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.637 -8.540 -3.228 1.00 0.00 C ATOM 0 H ILE A 47 4.208 -7.351 -0.875 1.00 0.00 H new ATOM 0 HA ILE A 47 1.948 -6.969 0.658 1.00 0.00 H new ATOM 0 HB ILE A 47 2.783 -9.411 -0.966 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.019 -7.087 -1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.746 -7.116 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.369 -9.868 -1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.928 -9.932 0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.034 -8.510 -0.044 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.504 -7.855 -4.065 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.496 -9.183 -3.418 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.743 -9.153 -3.116 1.00 0.00 H new ATOM 653 N ASP A 48 3.576 -9.723 1.556 1.00 0.00 N ATOM 654 CA ASP A 48 3.794 -10.648 2.662 1.00 0.00 C ATOM 655 C ASP A 48 4.073 -9.891 3.957 1.00 0.00 C ATOM 656 O ASP A 48 3.553 -10.240 5.016 1.00 0.00 O ATOM 657 CB ASP A 48 4.957 -11.590 2.347 1.00 0.00 C ATOM 658 CG ASP A 48 4.504 -12.855 1.645 1.00 0.00 C ATOM 659 OD1 ASP A 48 3.777 -12.746 0.635 1.00 0.00 O ATOM 660 OD2 ASP A 48 4.876 -13.954 2.106 1.00 0.00 O ATOM 0 H ASP A 48 4.090 -9.954 0.706 1.00 0.00 H new ATOM 0 HA ASP A 48 2.886 -11.237 2.794 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.682 -11.070 1.721 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.467 -11.855 3.273 1.00 0.00 H new ATOM 665 N SER A 49 4.899 -8.854 3.863 1.00 0.00 N ATOM 666 CA SER A 49 5.252 -8.050 5.028 1.00 0.00 C ATOM 667 C SER A 49 4.082 -7.168 5.454 1.00 0.00 C ATOM 668 O SER A 49 3.390 -6.588 4.616 1.00 0.00 O ATOM 669 CB SER A 49 6.475 -7.183 4.724 1.00 0.00 C ATOM 670 OG SER A 49 7.667 -7.949 4.768 1.00 0.00 O ATOM 0 H SER A 49 5.336 -8.551 2.993 1.00 0.00 H new ATOM 0 HA SER A 49 5.491 -8.728 5.848 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.367 -6.729 3.739 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.536 -6.368 5.446 1.00 0.00 H new ATOM 0 HG SER A 49 8.434 -7.372 4.569 1.00 0.00 H new ATOM 676 N ASP A 50 3.867 -7.071 6.761 1.00 0.00 N ATOM 677 CA ASP A 50 2.782 -6.259 7.300 1.00 0.00 C ATOM 678 C ASP A 50 3.188 -4.790 7.373 1.00 0.00 C ATOM 679 O ASP A 50 2.906 -4.108 8.357 1.00 0.00 O ATOM 680 CB ASP A 50 2.383 -6.761 8.688 1.00 0.00 C ATOM 681 CG ASP A 50 3.454 -6.500 9.729 1.00 0.00 C ATOM 682 OD1 ASP A 50 4.608 -6.923 9.511 1.00 0.00 O ATOM 683 OD2 ASP A 50 3.138 -5.872 10.762 1.00 0.00 O ATOM 0 H ASP A 50 4.430 -7.545 7.467 1.00 0.00 H new ATOM 0 HA ASP A 50 1.926 -6.348 6.631 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.457 -6.275 8.994 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.181 -7.831 8.640 1.00 0.00 H new ATOM 688 N GLU A 51 3.851 -4.312 6.325 1.00 0.00 N ATOM 689 CA GLU A 51 4.297 -2.924 6.273 1.00 0.00 C ATOM 690 C GLU A 51 3.367 -2.087 5.400 1.00 0.00 C ATOM 691 O GLU A 51 2.463 -2.614 4.751 1.00 0.00 O ATOM 692 CB GLU A 51 5.728 -2.845 5.736 1.00 0.00 C ATOM 693 CG GLU A 51 6.790 -3.030 6.806 1.00 0.00 C ATOM 694 CD GLU A 51 6.896 -1.837 7.736 1.00 0.00 C ATOM 695 OE1 GLU A 51 6.668 -0.700 7.270 1.00 0.00 O ATOM 696 OE2 GLU A 51 7.208 -2.039 8.928 1.00 0.00 O ATOM 0 H GLU A 51 4.091 -4.864 5.502 1.00 0.00 H new ATOM 0 HA GLU A 51 4.275 -2.523 7.286 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.861 -3.607 4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.874 -1.878 5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.561 -3.922 7.390 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.755 -3.201 6.329 1.00 0.00 H new ATOM 703 N LYS A 52 3.594 -0.778 5.390 1.00 0.00 N ATOM 704 CA LYS A 52 2.779 0.135 4.597 1.00 0.00 C ATOM 705 C LYS A 52 3.418 0.394 3.237 1.00 0.00 C ATOM 706 O LYS A 52 4.592 0.755 3.151 1.00 0.00 O ATOM 707 CB LYS A 52 2.586 1.458 5.343 1.00 0.00 C ATOM 708 CG LYS A 52 1.956 1.296 6.715 1.00 0.00 C ATOM 709 CD LYS A 52 0.440 1.265 6.633 1.00 0.00 C ATOM 710 CE LYS A 52 -0.179 0.759 7.927 1.00 0.00 C ATOM 711 NZ LYS A 52 -0.120 1.783 9.007 1.00 0.00 N ATOM 0 H LYS A 52 4.337 -0.325 5.923 1.00 0.00 H new ATOM 0 HA LYS A 52 1.806 -0.331 4.438 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.553 1.948 5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.961 2.117 4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.315 0.375 7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.270 2.117 7.359 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.066 2.266 6.417 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.132 0.624 5.807 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.217 0.479 7.748 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.342 -0.142 8.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.552 1.400 9.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.872 2.032 9.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.639 2.633 8.708 1.00 0.00 H new ATOM 725 N TRP A 53 2.639 0.209 2.178 1.00 0.00 N ATOM 726 CA TRP A 53 3.130 0.425 0.821 1.00 0.00 C ATOM 727 C TRP A 53 2.542 1.700 0.226 1.00 0.00 C ATOM 728 O TRP A 53 1.471 2.151 0.633 1.00 0.00 O ATOM 729 CB TRP A 53 2.784 -0.773 -0.065 1.00 0.00 C ATOM 730 CG TRP A 53 3.135 -0.566 -1.507 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.332 -0.837 -2.106 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.281 -0.042 -2.530 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.273 -0.514 -3.441 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.026 -0.025 -3.726 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.960 0.412 -2.553 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.492 0.430 -4.928 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.431 0.863 -3.748 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.196 0.869 -4.922 1.00 0.00 C ATOM 0 H TRP A 53 1.665 -0.090 2.232 1.00 0.00 H new ATOM 0 HA TRP A 53 4.214 0.534 0.866 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.308 -1.654 0.306 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.717 -0.979 0.016 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.197 -1.245 -1.605 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.035 -0.621 -4.111 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.363 0.411 -1.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.080 0.436 -5.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.589 1.217 -3.777 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.754 1.227 -5.840 1.00 0.00 H new ATOM 749 N LEU A 54 3.249 2.277 -0.740 1.00 0.00 N ATOM 750 CA LEU A 54 2.796 3.501 -1.392 1.00 0.00 C ATOM 751 C LEU A 54 2.947 3.399 -2.906 1.00 0.00 C ATOM 752 O LEU A 54 3.895 2.793 -3.407 1.00 0.00 O ATOM 753 CB LEU A 54 3.586 4.702 -0.869 1.00 0.00 C ATOM 754 CG LEU A 54 3.142 5.260 0.483 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.244 6.109 1.098 1.00 0.00 C ATOM 756 CD2 LEU A 54 1.863 6.071 0.332 1.00 0.00 C ATOM 0 H LEU A 54 4.137 1.917 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 54 1.740 3.639 -1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.635 4.417 -0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.524 5.501 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 54 2.941 4.423 1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.910 6.498 2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.135 5.499 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.478 6.940 0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.562 6.460 1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.037 6.901 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.073 5.433 -0.064 1.00 0.00 H new ATOM 768 N CYS A 55 2.007 3.996 -3.631 1.00 0.00 N ATOM 769 CA CYS A 55 2.034 3.975 -5.088 1.00 0.00 C ATOM 770 C CYS A 55 3.143 4.876 -5.624 1.00 0.00 C ATOM 771 O CYS A 55 3.543 5.840 -4.972 1.00 0.00 O ATOM 772 CB CYS A 55 0.683 4.419 -5.652 1.00 0.00 C ATOM 773 SG CYS A 55 0.338 6.195 -5.443 1.00 0.00 S ATOM 0 H CYS A 55 1.216 4.501 -3.232 1.00 0.00 H new ATOM 0 HA CYS A 55 2.234 2.952 -5.408 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.647 4.175 -6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.107 3.847 -5.166 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.805 6.347 -4.843 1.00 0.00 H new ATOM 778 N ARG A 56 3.633 4.556 -6.817 1.00 0.00 N ATOM 779 CA ARG A 56 4.695 5.336 -7.441 1.00 0.00 C ATOM 780 C ARG A 56 4.469 6.830 -7.230 1.00 0.00 C ATOM 781 O ARG A 56 5.295 7.513 -6.624 1.00 0.00 O ATOM 782 CB ARG A 56 4.772 5.028 -8.937 1.00 0.00 C ATOM 783 CG ARG A 56 6.089 5.436 -9.577 1.00 0.00 C ATOM 784 CD ARG A 56 5.943 5.629 -11.078 1.00 0.00 C ATOM 785 NE ARG A 56 7.134 6.233 -11.670 1.00 0.00 N ATOM 786 CZ ARG A 56 7.121 6.920 -12.807 1.00 0.00 C ATOM 787 NH1 ARG A 56 5.986 7.089 -13.471 1.00 0.00 N ATOM 788 NH2 ARG A 56 8.245 7.440 -13.283 1.00 0.00 N ATOM 0 H ARG A 56 3.312 3.762 -7.371 1.00 0.00 H new ATOM 0 HA ARG A 56 5.638 5.059 -6.971 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.621 3.959 -9.087 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.956 5.540 -9.447 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.444 6.361 -9.123 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.843 4.674 -9.379 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.752 4.666 -11.551 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.078 6.260 -11.280 1.00 0.00 H new ATOM 0 HE ARG A 56 8.024 6.121 -11.184 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.119 6.691 -13.109 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.979 7.617 -14.344 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.121 7.313 -12.776 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.233 7.967 -14.156 1.00 0.00 H new ATOM 802 N GLN A 57 3.345 7.330 -7.733 1.00 0.00 N ATOM 803 CA GLN A 57 3.011 8.743 -7.600 1.00 0.00 C ATOM 804 C GLN A 57 3.466 9.285 -6.249 1.00 0.00 C ATOM 805 O GLN A 57 4.112 10.330 -6.173 1.00 0.00 O ATOM 806 CB GLN A 57 1.504 8.951 -7.765 1.00 0.00 C ATOM 807 CG GLN A 57 0.961 8.436 -9.088 1.00 0.00 C ATOM 808 CD GLN A 57 -0.330 9.119 -9.494 1.00 0.00 C ATOM 809 OE1 GLN A 57 -0.322 10.079 -10.265 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.449 8.626 -8.977 1.00 0.00 N ATOM 0 H GLN A 57 2.651 6.778 -8.236 1.00 0.00 H new ATOM 0 HA GLN A 57 3.534 9.289 -8.385 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.985 8.449 -6.948 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.281 10.014 -7.679 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.708 8.588 -9.867 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.792 7.362 -9.013 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.409 7.829 -8.342 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.348 9.044 -9.215 1.00 0.00 H new ATOM 819 N CYS A 58 3.123 8.568 -5.184 1.00 0.00 N ATOM 820 CA CYS A 58 3.495 8.976 -3.835 1.00 0.00 C ATOM 821 C CYS A 58 4.985 8.757 -3.591 1.00 0.00 C ATOM 822 O CYS A 58 5.684 9.649 -3.109 1.00 0.00 O ATOM 823 CB CYS A 58 2.678 8.199 -2.801 1.00 0.00 C ATOM 824 SG CYS A 58 0.893 8.557 -2.840 1.00 0.00 S ATOM 0 H CYS A 58 2.588 7.701 -5.230 1.00 0.00 H new ATOM 0 HA CYS A 58 3.281 10.040 -3.733 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.827 7.132 -2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.061 8.426 -1.806 1.00 0.00 H new ATOM 0 HG CYS A 58 0.325 7.834 -3.759 1.00 0.00 H new ATOM 829 N VAL A 59 5.465 7.565 -3.929 1.00 0.00 N ATOM 830 CA VAL A 59 6.873 7.228 -3.749 1.00 0.00 C ATOM 831 C VAL A 59 7.774 8.255 -4.424 1.00 0.00 C ATOM 832 O VAL A 59 8.551 8.945 -3.764 1.00 0.00 O ATOM 833 CB VAL A 59 7.192 5.831 -4.313 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.671 5.514 -4.148 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.333 4.774 -3.635 1.00 0.00 C ATOM 0 H VAL A 59 4.900 6.816 -4.329 1.00 0.00 H new ATOM 0 HA VAL A 59 7.065 7.231 -2.676 1.00 0.00 H new ATOM 0 HB VAL A 59 6.960 5.826 -5.378 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.878 4.523 -4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.264 6.255 -4.684 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.932 5.536 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.572 3.793 -4.046 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.531 4.777 -2.563 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.280 4.994 -3.810 1.00 0.00 H new