USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=18 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 9 CYS SG : rot 140:sc= 0.558 USER MOD Set 1.2: A 12 CYS SG : rot -102:sc= -0.462 USER MOD Set 1.3: A 23 MET CE :methyl -159:sc= -0.0828 (180deg=-0.553) USER MOD Set 1.4: A 34 HIS : no HD1:sc= 0.352 K(o=-0.38,f=-6.9!) USER MOD Set 1.5: A 37 CYS SG : rot -100:sc= -0.743 USER MOD Set 2.1: A 26 CYS SG : rot 144:sc= 1.06 USER MOD Set 2.2: A 29 CYS SG : rot 60:sc= 1.15 USER MOD Set 2.3: A 55 CYS SG : rot -126:sc= -0.302 USER MOD Set 2.4: A 58 CYS SG : rot 150:sc= 0.35 USER MOD Set 3.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 21 ASN : amide:sc= -7.34! C(o=-7.3!,f=-9.9!) USER MOD Set 4.1: A 10 THR OG1 : rot 90:sc= -0.133 USER MOD Set 4.2: A 31 GLN : amide:sc= 0 X(o=-0.14,f=-0.14) USER MOD Set 4.3: A 33 TYR OH : rot 180:sc= -0.0116 USER MOD Single : A 13 GLN : amide:sc= -0.107 K(o=-0.11,f=-2!) USER MOD Single : A 17 SER OG : rot 26:sc= 0.874 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -6.19! C(o=-6.2!,f=-12!) USER MOD Single : A 38 HIS : no HE2:sc= -2.48 K(o=-2.5,f=-12!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0151 X(o=-0.015,f=-0.015) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0434 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0231) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.877 -1.710 -3.817 1.00 0.00 N ATOM 60 CA GLY A 7 -11.491 -1.369 -4.076 1.00 0.00 C ATOM 61 C GLY A 7 -10.882 -2.216 -5.176 1.00 0.00 C ATOM 62 O GLY A 7 -10.169 -3.182 -4.903 1.00 0.00 O ATOM 0 HA2 GLY A 7 -11.424 -0.317 -4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.912 -1.495 -3.161 1.00 0.00 H new ATOM 66 N VAL A 8 -11.163 -1.855 -6.424 1.00 0.00 N ATOM 67 CA VAL A 8 -10.638 -2.589 -7.569 1.00 0.00 C ATOM 68 C VAL A 8 -9.392 -1.913 -8.131 1.00 0.00 C ATOM 69 O VAL A 8 -9.100 -0.760 -7.811 1.00 0.00 O ATOM 70 CB VAL A 8 -11.690 -2.711 -8.687 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.377 -3.896 -9.588 1.00 0.00 C ATOM 72 CG2 VAL A 8 -13.085 -2.837 -8.094 1.00 0.00 C ATOM 0 H VAL A 8 -11.752 -1.058 -6.668 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.378 -3.586 -7.214 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.657 -1.805 -9.293 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.131 -3.966 -10.372 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.395 -3.760 -10.040 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.381 -4.813 -8.998 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.816 -2.922 -8.898 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.134 -3.725 -7.464 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.307 -1.954 -7.494 1.00 0.00 H new ATOM 82 N CYS A 9 -8.660 -2.637 -8.970 1.00 0.00 N ATOM 83 CA CYS A 9 -7.445 -2.109 -9.578 1.00 0.00 C ATOM 84 C CYS A 9 -7.718 -0.776 -10.269 1.00 0.00 C ATOM 85 O CYS A 9 -8.870 -0.386 -10.459 1.00 0.00 O ATOM 86 CB CYS A 9 -6.876 -3.111 -10.584 1.00 0.00 C ATOM 87 SG CYS A 9 -5.115 -2.854 -10.974 1.00 0.00 S ATOM 0 H CYS A 9 -8.887 -3.593 -9.245 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.714 -1.945 -8.786 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.007 -4.119 -10.190 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.454 -3.052 -11.506 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.519 -4.005 -11.069 1.00 0.00 H new ATOM 92 N THR A 10 -6.648 -0.081 -10.644 1.00 0.00 N ATOM 93 CA THR A 10 -6.771 1.208 -11.313 1.00 0.00 C ATOM 94 C THR A 10 -6.203 1.150 -12.727 1.00 0.00 C ATOM 95 O THR A 10 -6.284 2.122 -13.478 1.00 0.00 O ATOM 96 CB THR A 10 -6.050 2.320 -10.528 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.449 2.285 -9.153 1.00 0.00 O ATOM 98 CG2 THR A 10 -6.361 3.687 -11.117 1.00 0.00 C ATOM 0 H THR A 10 -5.687 -0.389 -10.496 1.00 0.00 H new ATOM 0 HA THR A 10 -7.835 1.439 -11.361 1.00 0.00 H new ATOM 0 HB THR A 10 -4.976 2.148 -10.599 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.848 1.695 -8.653 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.841 4.456 -10.546 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.030 3.720 -12.155 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.435 3.866 -11.073 1.00 0.00 H new ATOM 106 N ILE A 11 -5.629 0.006 -13.082 1.00 0.00 N ATOM 107 CA ILE A 11 -5.049 -0.179 -14.406 1.00 0.00 C ATOM 108 C ILE A 11 -5.930 -1.072 -15.273 1.00 0.00 C ATOM 109 O ILE A 11 -6.287 -0.711 -16.395 1.00 0.00 O ATOM 110 CB ILE A 11 -3.639 -0.793 -14.323 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.728 0.083 -13.461 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.053 -0.965 -15.717 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.817 -0.225 -11.983 1.00 0.00 C ATOM 0 H ILE A 11 -5.553 -0.807 -12.471 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.980 0.809 -14.860 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.713 -1.776 -13.858 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.697 -0.046 -13.789 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.985 1.130 -13.622 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.056 -1.400 -15.642 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.694 -1.625 -16.302 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.989 0.006 -16.207 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.145 0.434 -11.433 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.840 -0.069 -11.640 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.531 -1.262 -11.810 1.00 0.00 H new ATOM 125 N CYS A 12 -6.280 -2.240 -14.745 1.00 0.00 N ATOM 126 CA CYS A 12 -7.121 -3.186 -15.468 1.00 0.00 C ATOM 127 C CYS A 12 -8.526 -3.228 -14.875 1.00 0.00 C ATOM 128 O CYS A 12 -9.445 -3.789 -15.472 1.00 0.00 O ATOM 129 CB CYS A 12 -6.499 -4.584 -15.433 1.00 0.00 C ATOM 130 SG CYS A 12 -6.327 -5.279 -13.759 1.00 0.00 S ATOM 0 H CYS A 12 -5.994 -2.554 -13.818 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.192 -2.853 -16.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.111 -5.257 -16.033 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.515 -4.544 -15.901 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.093 -5.164 -13.366 1.00 0.00 H new ATOM 135 N GLN A 13 -8.685 -2.630 -13.699 1.00 0.00 N ATOM 136 CA GLN A 13 -9.978 -2.599 -13.026 1.00 0.00 C ATOM 137 C GLN A 13 -10.477 -4.012 -12.742 1.00 0.00 C ATOM 138 O GLN A 13 -11.591 -4.374 -13.121 1.00 0.00 O ATOM 139 CB GLN A 13 -11.001 -1.845 -13.876 1.00 0.00 C ATOM 140 CG GLN A 13 -10.673 -0.371 -14.058 1.00 0.00 C ATOM 141 CD GLN A 13 -11.183 0.485 -12.916 1.00 0.00 C ATOM 142 OE1 GLN A 13 -12.032 0.057 -12.134 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.666 1.704 -12.813 1.00 0.00 N ATOM 0 H GLN A 13 -7.935 -2.160 -13.192 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.853 -2.080 -12.076 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -11.066 -2.318 -14.856 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.983 -1.936 -13.413 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.593 -0.251 -14.143 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.108 -0.019 -14.993 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.964 2.019 -13.483 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -10.971 2.326 -12.064 1.00 0.00 H new ATOM 152 N GLU A 14 -9.646 -4.806 -12.074 1.00 0.00 N ATOM 153 CA GLU A 14 -10.004 -6.179 -11.742 1.00 0.00 C ATOM 154 C GLU A 14 -9.867 -6.430 -10.243 1.00 0.00 C ATOM 155 O GLU A 14 -8.856 -6.081 -9.635 1.00 0.00 O ATOM 156 CB GLU A 14 -9.123 -7.162 -12.516 1.00 0.00 C ATOM 157 CG GLU A 14 -9.555 -7.359 -13.960 1.00 0.00 C ATOM 158 CD GLU A 14 -10.811 -8.199 -14.083 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.912 -7.658 -13.847 1.00 0.00 O ATOM 160 OE2 GLU A 14 -10.695 -9.397 -14.414 1.00 0.00 O ATOM 0 H GLU A 14 -8.721 -4.522 -11.752 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.045 -6.334 -12.026 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.093 -6.805 -12.499 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.135 -8.126 -12.007 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.727 -6.386 -14.420 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.747 -7.836 -14.515 1.00 0.00 H new ATOM 167 N GLU A 15 -10.894 -7.035 -9.654 1.00 0.00 N ATOM 168 CA GLU A 15 -10.889 -7.331 -8.226 1.00 0.00 C ATOM 169 C GLU A 15 -10.052 -8.572 -7.930 1.00 0.00 C ATOM 170 O GLU A 15 -9.509 -8.722 -6.836 1.00 0.00 O ATOM 171 CB GLU A 15 -12.318 -7.533 -7.719 1.00 0.00 C ATOM 172 CG GLU A 15 -13.003 -6.243 -7.299 1.00 0.00 C ATOM 173 CD GLU A 15 -14.155 -6.479 -6.342 1.00 0.00 C ATOM 174 OE1 GLU A 15 -13.893 -6.857 -5.181 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.318 -6.287 -6.754 1.00 0.00 O ATOM 0 H GLU A 15 -11.739 -7.329 -10.143 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.444 -6.482 -7.707 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.908 -8.010 -8.502 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.300 -8.218 -6.871 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.273 -5.585 -6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.372 -5.727 -8.185 1.00 0.00 H new ATOM 182 N TYR A 16 -9.955 -9.460 -8.913 1.00 0.00 N ATOM 183 CA TYR A 16 -9.188 -10.691 -8.759 1.00 0.00 C ATOM 184 C TYR A 16 -7.768 -10.392 -8.286 1.00 0.00 C ATOM 185 O TYR A 16 -7.089 -9.523 -8.833 1.00 0.00 O ATOM 186 CB TYR A 16 -9.146 -11.460 -10.080 1.00 0.00 C ATOM 187 CG TYR A 16 -7.972 -11.090 -10.959 1.00 0.00 C ATOM 188 CD1 TYR A 16 -6.672 -11.408 -10.585 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.163 -10.422 -12.162 1.00 0.00 C ATOM 190 CE1 TYR A 16 -5.596 -11.071 -11.384 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.094 -10.083 -12.968 1.00 0.00 C ATOM 192 CZ TYR A 16 -5.812 -10.410 -12.575 1.00 0.00 C ATOM 193 OH TYR A 16 -4.744 -10.072 -13.374 1.00 0.00 O ATOM 0 H TYR A 16 -10.398 -9.351 -9.825 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.682 -11.305 -8.005 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.108 -12.528 -9.868 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.071 -11.277 -10.627 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.500 -11.927 -9.654 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.165 -10.163 -12.472 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.592 -11.324 -11.078 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.260 -9.565 -13.901 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.068 -9.612 -14.176 1.00 0.00 H new ATOM 203 N SER A 17 -7.326 -11.120 -7.265 1.00 0.00 N ATOM 204 CA SER A 17 -5.989 -10.932 -6.715 1.00 0.00 C ATOM 205 C SER A 17 -5.368 -12.270 -6.326 1.00 0.00 C ATOM 206 O SER A 17 -5.796 -12.908 -5.365 1.00 0.00 O ATOM 207 CB SER A 17 -6.041 -10.008 -5.496 1.00 0.00 C ATOM 208 OG SER A 17 -6.809 -10.583 -4.453 1.00 0.00 O ATOM 0 H SER A 17 -7.874 -11.845 -6.802 1.00 0.00 H new ATOM 0 HA SER A 17 -5.368 -10.473 -7.484 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.029 -9.812 -5.141 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.471 -9.048 -5.782 1.00 0.00 H new ATOM 0 HG SER A 17 -6.793 -11.559 -4.535 1.00 0.00 H new ATOM 214 N GLU A 18 -4.358 -12.688 -7.082 1.00 0.00 N ATOM 215 CA GLU A 18 -3.679 -13.951 -6.817 1.00 0.00 C ATOM 216 C GLU A 18 -2.175 -13.817 -7.037 1.00 0.00 C ATOM 217 O GLU A 18 -1.721 -13.541 -8.148 1.00 0.00 O ATOM 218 CB GLU A 18 -4.240 -15.056 -7.716 1.00 0.00 C ATOM 219 CG GLU A 18 -3.534 -16.391 -7.552 1.00 0.00 C ATOM 220 CD GLU A 18 -4.333 -17.547 -8.122 1.00 0.00 C ATOM 221 OE1 GLU A 18 -5.503 -17.714 -7.722 1.00 0.00 O ATOM 222 OE2 GLU A 18 -3.786 -18.285 -8.969 1.00 0.00 O ATOM 0 H GLU A 18 -3.992 -12.171 -7.882 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.854 -14.216 -5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.300 -15.186 -7.499 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.164 -14.740 -8.756 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.563 -16.347 -8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.346 -16.571 -6.493 1.00 0.00 H new ATOM 229 N ALA A 19 -1.407 -14.013 -5.971 1.00 0.00 N ATOM 230 CA ALA A 19 0.046 -13.916 -6.047 1.00 0.00 C ATOM 231 C ALA A 19 0.607 -14.883 -7.083 1.00 0.00 C ATOM 232 O ALA A 19 0.015 -15.919 -7.386 1.00 0.00 O ATOM 233 CB ALA A 19 0.665 -14.182 -4.683 1.00 0.00 C ATOM 0 H ALA A 19 -1.766 -14.240 -5.044 1.00 0.00 H new ATOM 0 HA ALA A 19 0.302 -12.903 -6.358 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.750 -14.106 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.297 -13.448 -3.967 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.393 -15.183 -4.349 1.00 0.00 H new ATOM 239 N PRO A 20 1.778 -14.539 -7.641 1.00 0.00 N ATOM 240 CA PRO A 20 2.492 -13.309 -7.288 1.00 0.00 C ATOM 241 C PRO A 20 1.775 -12.059 -7.788 1.00 0.00 C ATOM 242 O PRO A 20 2.238 -10.939 -7.575 1.00 0.00 O ATOM 243 CB PRO A 20 3.842 -13.468 -7.992 1.00 0.00 C ATOM 244 CG PRO A 20 3.568 -14.386 -9.133 1.00 0.00 C ATOM 245 CD PRO A 20 2.494 -15.326 -8.660 1.00 0.00 C ATOM 0 HA PRO A 20 2.571 -13.179 -6.209 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.223 -12.508 -8.339 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.592 -13.885 -7.320 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.241 -13.830 -10.011 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.467 -14.933 -9.419 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.834 -15.625 -9.474 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.915 -16.239 -8.240 1.00 0.00 H new ATOM 253 N ASN A 21 0.642 -12.259 -8.454 1.00 0.00 N ATOM 254 CA ASN A 21 -0.139 -11.147 -8.984 1.00 0.00 C ATOM 255 C ASN A 21 -1.211 -10.711 -7.988 1.00 0.00 C ATOM 256 O ASN A 21 -2.400 -10.711 -8.303 1.00 0.00 O ATOM 257 CB ASN A 21 -0.790 -11.541 -10.311 1.00 0.00 C ATOM 258 CG ASN A 21 -1.329 -10.343 -11.069 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.266 -9.211 -10.589 1.00 0.00 O ATOM 260 ND2 ASN A 21 -1.865 -10.588 -12.259 1.00 0.00 N ATOM 0 H ASN A 21 0.245 -13.180 -8.639 1.00 0.00 H new ATOM 0 HA ASN A 21 0.537 -10.309 -9.153 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.059 -12.061 -10.931 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.602 -12.242 -10.120 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.246 -9.822 -12.814 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.896 -11.542 -12.618 1.00 0.00 H new ATOM 267 N GLU A 22 -0.779 -10.341 -6.787 1.00 0.00 N ATOM 268 CA GLU A 22 -1.702 -9.903 -5.746 1.00 0.00 C ATOM 269 C GLU A 22 -2.033 -8.422 -5.900 1.00 0.00 C ATOM 270 O GLU A 22 -1.484 -7.739 -6.765 1.00 0.00 O ATOM 271 CB GLU A 22 -1.103 -10.162 -4.362 1.00 0.00 C ATOM 272 CG GLU A 22 -1.468 -11.520 -3.785 1.00 0.00 C ATOM 273 CD GLU A 22 -0.546 -11.941 -2.657 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.625 -11.508 -2.654 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.997 -12.703 -1.777 1.00 0.00 O ATOM 0 H GLU A 22 0.203 -10.336 -6.511 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.624 -10.476 -5.849 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.018 -10.083 -4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.440 -9.383 -3.678 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.494 -11.491 -3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.433 -12.268 -4.577 1.00 0.00 H new ATOM 282 N MET A 23 -2.935 -7.932 -5.056 1.00 0.00 N ATOM 283 CA MET A 23 -3.340 -6.532 -5.098 1.00 0.00 C ATOM 284 C MET A 23 -2.734 -5.756 -3.932 1.00 0.00 C ATOM 285 O MET A 23 -2.734 -6.225 -2.794 1.00 0.00 O ATOM 286 CB MET A 23 -4.865 -6.418 -5.064 1.00 0.00 C ATOM 287 CG MET A 23 -5.366 -4.985 -4.993 1.00 0.00 C ATOM 288 SD MET A 23 -7.140 -4.854 -5.290 1.00 0.00 S ATOM 289 CE MET A 23 -7.220 -5.239 -7.037 1.00 0.00 C ATOM 0 H MET A 23 -3.399 -8.484 -4.335 1.00 0.00 H new ATOM 0 HA MET A 23 -2.972 -6.101 -6.029 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.277 -6.894 -5.954 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.243 -6.969 -4.203 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.134 -4.571 -4.011 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.833 -4.381 -5.727 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.149 -4.849 -7.453 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.373 -4.782 -7.549 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.187 -6.320 -7.173 1.00 0.00 H new ATOM 299 N VAL A 24 -2.218 -4.566 -4.224 1.00 0.00 N ATOM 300 CA VAL A 24 -1.610 -3.725 -3.200 1.00 0.00 C ATOM 301 C VAL A 24 -2.272 -2.352 -3.152 1.00 0.00 C ATOM 302 O VAL A 24 -2.316 -1.638 -4.154 1.00 0.00 O ATOM 303 CB VAL A 24 -0.100 -3.547 -3.444 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.511 -2.648 -2.380 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.597 -4.898 -3.476 1.00 0.00 C ATOM 0 H VAL A 24 -2.209 -4.163 -5.161 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.759 -4.230 -2.246 1.00 0.00 H new ATOM 0 HB VAL A 24 0.040 -3.069 -4.413 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.578 -2.534 -2.569 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.031 -1.670 -2.410 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.362 -3.095 -1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.663 -4.753 -3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.450 -5.406 -2.523 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.178 -5.505 -4.279 1.00 0.00 H new ATOM 315 N ILE A 25 -2.784 -1.989 -1.981 1.00 0.00 N ATOM 316 CA ILE A 25 -3.442 -0.701 -1.802 1.00 0.00 C ATOM 317 C ILE A 25 -2.460 0.354 -1.303 1.00 0.00 C ATOM 318 O ILE A 25 -1.653 0.093 -0.411 1.00 0.00 O ATOM 319 CB ILE A 25 -4.617 -0.801 -0.812 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.641 -1.827 -1.304 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.271 0.560 -0.626 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.414 -1.372 -2.522 1.00 0.00 C ATOM 0 H ILE A 25 -2.756 -2.569 -1.142 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.825 -0.405 -2.779 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.232 -1.132 0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.126 -2.759 -1.538 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.342 -2.043 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.100 0.472 0.077 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.538 1.266 -0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.645 0.918 -1.585 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.121 -2.148 -2.815 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.957 -0.456 -2.287 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.722 -1.183 -3.343 1.00 0.00 H new ATOM 334 N CYS A 26 -2.536 1.547 -1.883 1.00 0.00 N ATOM 335 CA CYS A 26 -1.655 2.642 -1.498 1.00 0.00 C ATOM 336 C CYS A 26 -2.130 3.292 -0.201 1.00 0.00 C ATOM 337 O CYS A 26 -3.299 3.656 -0.069 1.00 0.00 O ATOM 338 CB CYS A 26 -1.590 3.689 -2.611 1.00 0.00 C ATOM 339 SG CYS A 26 -0.562 5.139 -2.211 1.00 0.00 S ATOM 0 H CYS A 26 -3.199 1.780 -2.622 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.658 2.232 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.201 3.219 -3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.602 4.026 -2.838 1.00 0.00 H new ATOM 0 HG CYS A 26 0.058 5.540 -3.281 1.00 0.00 H new ATOM 344 N ASP A 27 -1.217 3.434 0.753 1.00 0.00 N ATOM 345 CA ASP A 27 -1.542 4.040 2.038 1.00 0.00 C ATOM 346 C ASP A 27 -2.086 5.453 1.851 1.00 0.00 C ATOM 347 O ASP A 27 -3.053 5.849 2.502 1.00 0.00 O ATOM 348 CB ASP A 27 -0.305 4.072 2.938 1.00 0.00 C ATOM 349 CG ASP A 27 -0.646 4.400 4.379 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.766 4.893 4.626 1.00 0.00 O ATOM 351 OD2 ASP A 27 0.208 4.162 5.259 1.00 0.00 O ATOM 0 H ASP A 27 -0.245 3.137 0.660 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.313 3.433 2.513 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.196 3.105 2.897 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.399 4.812 2.557 1.00 0.00 H new ATOM 356 N LYS A 28 -1.458 6.209 0.957 1.00 0.00 N ATOM 357 CA LYS A 28 -1.878 7.578 0.683 1.00 0.00 C ATOM 358 C LYS A 28 -3.115 7.599 -0.210 1.00 0.00 C ATOM 359 O LYS A 28 -4.226 7.853 0.257 1.00 0.00 O ATOM 360 CB LYS A 28 -0.743 8.359 0.017 1.00 0.00 C ATOM 361 CG LYS A 28 -1.113 9.789 -0.337 1.00 0.00 C ATOM 362 CD LYS A 28 0.094 10.709 -0.272 1.00 0.00 C ATOM 363 CE LYS A 28 -0.250 12.114 -0.744 1.00 0.00 C ATOM 364 NZ LYS A 28 0.963 12.969 -0.872 1.00 0.00 N ATOM 0 H LYS A 28 -0.656 5.897 0.410 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.128 8.051 1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.119 8.370 0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.437 7.837 -0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.540 9.818 -1.339 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.882 10.147 0.348 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.468 10.749 0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.896 10.303 -0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.759 12.059 -1.706 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.945 12.573 -0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.686 13.918 -1.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.435 13.042 0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.616 12.545 -1.562 1.00 0.00 H new ATOM 378 N CYS A 29 -2.916 7.329 -1.496 1.00 0.00 N ATOM 379 CA CYS A 29 -4.015 7.316 -2.454 1.00 0.00 C ATOM 380 C CYS A 29 -5.178 6.476 -1.935 1.00 0.00 C ATOM 381 O CYS A 29 -6.287 6.977 -1.754 1.00 0.00 O ATOM 382 CB CYS A 29 -3.538 6.770 -3.801 1.00 0.00 C ATOM 383 SG CYS A 29 -2.181 7.726 -4.553 1.00 0.00 S ATOM 0 H CYS A 29 -2.003 7.116 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.361 8.341 -2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.211 5.739 -3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.381 6.750 -4.492 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.155 7.725 -3.755 1.00 0.00 H new ATOM 388 N GLY A 30 -4.916 5.194 -1.698 1.00 0.00 N ATOM 389 CA GLY A 30 -5.951 4.305 -1.203 1.00 0.00 C ATOM 390 C GLY A 30 -6.408 3.308 -2.249 1.00 0.00 C ATOM 391 O GLY A 30 -7.155 2.378 -1.945 1.00 0.00 O ATOM 0 H GLY A 30 -4.006 4.756 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.577 3.767 -0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.805 4.896 -0.871 1.00 0.00 H new ATOM 395 N GLN A 31 -5.960 3.502 -3.485 1.00 0.00 N ATOM 396 CA GLN A 31 -6.330 2.613 -4.580 1.00 0.00 C ATOM 397 C GLN A 31 -5.439 1.375 -4.602 1.00 0.00 C ATOM 398 O GLN A 31 -4.376 1.352 -3.983 1.00 0.00 O ATOM 399 CB GLN A 31 -6.233 3.349 -5.918 1.00 0.00 C ATOM 400 CG GLN A 31 -7.330 4.381 -6.125 1.00 0.00 C ATOM 401 CD GLN A 31 -7.211 5.100 -7.454 1.00 0.00 C ATOM 402 OE1 GLN A 31 -8.072 4.966 -8.324 1.00 0.00 O ATOM 403 NE2 GLN A 31 -6.141 5.869 -7.618 1.00 0.00 N ATOM 0 H GLN A 31 -5.340 4.267 -3.753 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.360 2.294 -4.422 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.264 3.843 -5.982 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.273 2.621 -6.728 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.301 3.890 -6.068 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.294 5.111 -5.317 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.452 5.951 -6.870 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.008 6.378 -8.492 1.00 0.00 H new ATOM 412 N GLY A 32 -5.881 0.346 -5.319 1.00 0.00 N ATOM 413 CA GLY A 32 -5.112 -0.881 -5.407 1.00 0.00 C ATOM 414 C GLY A 32 -4.427 -1.042 -6.750 1.00 0.00 C ATOM 415 O GLY A 32 -4.952 -0.610 -7.777 1.00 0.00 O ATOM 0 H GLY A 32 -6.758 0.341 -5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.362 -0.893 -4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.771 -1.732 -5.234 1.00 0.00 H new ATOM 419 N TYR A 33 -3.253 -1.662 -6.743 1.00 0.00 N ATOM 420 CA TYR A 33 -2.494 -1.875 -7.970 1.00 0.00 C ATOM 421 C TYR A 33 -1.866 -3.265 -7.988 1.00 0.00 C ATOM 422 O TYR A 33 -1.083 -3.617 -7.105 1.00 0.00 O ATOM 423 CB TYR A 33 -1.405 -0.810 -8.111 1.00 0.00 C ATOM 424 CG TYR A 33 -1.915 0.604 -7.941 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.182 1.119 -6.678 1.00 0.00 C ATOM 426 CD2 TYR A 33 -2.131 1.423 -9.042 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.648 2.409 -6.517 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.596 2.715 -8.890 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.853 3.204 -7.626 1.00 0.00 C ATOM 430 OH TYR A 33 -3.317 4.490 -7.471 1.00 0.00 O ATOM 0 H TYR A 33 -2.806 -2.026 -5.902 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.182 -1.796 -8.811 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.627 -0.998 -7.371 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.941 -0.904 -9.093 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.022 0.500 -5.808 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.932 1.043 -10.033 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.851 2.794 -5.528 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.758 3.339 -9.757 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.406 4.914 -8.350 1.00 0.00 H new ATOM 440 N HIS A 34 -2.216 -4.052 -9.001 1.00 0.00 N ATOM 441 CA HIS A 34 -1.686 -5.404 -9.137 1.00 0.00 C ATOM 442 C HIS A 34 -0.172 -5.379 -9.320 1.00 0.00 C ATOM 443 O HIS A 34 0.378 -4.436 -9.889 1.00 0.00 O ATOM 444 CB HIS A 34 -2.343 -6.115 -10.321 1.00 0.00 C ATOM 445 CG HIS A 34 -3.773 -6.486 -10.078 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.792 -6.168 -10.951 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.353 -7.155 -9.054 1.00 0.00 C ATOM 448 CE1 HIS A 34 -5.937 -6.623 -10.473 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.697 -7.227 -9.323 1.00 0.00 N ATOM 0 H HIS A 34 -2.864 -3.777 -9.739 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.914 -5.951 -8.222 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.288 -5.470 -11.198 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.776 -7.017 -10.552 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.851 -7.557 -8.186 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.904 -6.519 -10.943 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.397 -7.674 -8.731 1.00 0.00 H new ATOM 457 N GLN A 35 0.496 -6.420 -8.833 1.00 0.00 N ATOM 458 CA GLN A 35 1.947 -6.515 -8.942 1.00 0.00 C ATOM 459 C GLN A 35 2.386 -6.493 -10.402 1.00 0.00 C ATOM 460 O GLN A 35 3.528 -6.153 -10.713 1.00 0.00 O ATOM 461 CB GLN A 35 2.447 -7.792 -8.265 1.00 0.00 C ATOM 462 CG GLN A 35 2.263 -7.794 -6.756 1.00 0.00 C ATOM 463 CD GLN A 35 2.932 -8.979 -6.088 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.277 -9.783 -5.424 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.243 -9.094 -6.261 1.00 0.00 N ATOM 0 H GLN A 35 0.056 -7.209 -8.359 1.00 0.00 H new ATOM 0 HA GLN A 35 2.382 -5.651 -8.439 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.920 -8.647 -8.688 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.505 -7.924 -8.494 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.670 -6.871 -6.343 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.198 -7.804 -6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.746 -8.404 -6.819 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.747 -9.872 -5.836 1.00 0.00 H new ATOM 474 N LEU A 36 1.472 -6.858 -11.295 1.00 0.00 N ATOM 475 CA LEU A 36 1.764 -6.881 -12.724 1.00 0.00 C ATOM 476 C LEU A 36 1.302 -5.592 -13.395 1.00 0.00 C ATOM 477 O LEU A 36 1.743 -5.259 -14.495 1.00 0.00 O ATOM 478 CB LEU A 36 1.088 -8.084 -13.383 1.00 0.00 C ATOM 479 CG LEU A 36 1.556 -9.461 -12.909 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.678 -10.555 -13.496 1.00 0.00 C ATOM 481 CD2 LEU A 36 3.014 -9.687 -13.281 1.00 0.00 C ATOM 0 H LEU A 36 0.522 -7.142 -11.054 1.00 0.00 H new ATOM 0 HA LEU A 36 2.844 -6.966 -12.848 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.014 -8.009 -13.214 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.246 -8.019 -14.460 1.00 0.00 H new ATOM 0 HG LEU A 36 1.470 -9.498 -11.823 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.026 -11.527 -13.148 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.353 -10.404 -13.178 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.731 -10.519 -14.584 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.329 -10.672 -12.936 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.126 -9.629 -14.364 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.632 -8.922 -12.811 1.00 0.00 H new ATOM 493 N CYS A 37 0.411 -4.869 -12.725 1.00 0.00 N ATOM 494 CA CYS A 37 -0.111 -3.615 -13.255 1.00 0.00 C ATOM 495 C CYS A 37 0.753 -2.437 -12.814 1.00 0.00 C ATOM 496 O CYS A 37 1.239 -1.665 -13.642 1.00 0.00 O ATOM 497 CB CYS A 37 -1.554 -3.404 -12.793 1.00 0.00 C ATOM 498 SG CYS A 37 -2.759 -4.516 -13.587 1.00 0.00 S ATOM 0 H CYS A 37 0.035 -5.130 -11.813 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.089 -3.672 -14.343 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.603 -3.544 -11.713 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.841 -2.372 -12.993 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.369 -3.882 -14.545 1.00 0.00 H new ATOM 503 N HIS A 38 0.940 -2.304 -11.505 1.00 0.00 N ATOM 504 CA HIS A 38 1.747 -1.221 -10.954 1.00 0.00 C ATOM 505 C HIS A 38 3.128 -1.188 -11.602 1.00 0.00 C ATOM 506 O HIS A 38 3.777 -2.222 -11.759 1.00 0.00 O ATOM 507 CB HIS A 38 1.885 -1.379 -9.439 1.00 0.00 C ATOM 508 CG HIS A 38 2.443 -0.167 -8.759 1.00 0.00 C ATOM 509 ND1 HIS A 38 3.786 0.143 -8.757 1.00 0.00 N ATOM 510 CD2 HIS A 38 1.830 0.815 -8.057 1.00 0.00 C ATOM 511 CE1 HIS A 38 3.976 1.263 -8.082 1.00 0.00 C ATOM 512 NE2 HIS A 38 2.805 1.691 -7.647 1.00 0.00 N ATOM 0 H HIS A 38 0.544 -2.932 -10.806 1.00 0.00 H new ATOM 0 HA HIS A 38 1.242 -0.279 -11.169 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.907 -1.605 -9.015 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.529 -2.233 -9.228 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.519 -0.406 -9.206 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.772 0.895 -7.857 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.927 1.746 -7.915 1.00 0.00 H new ATOM 520 N THR A 39 3.571 0.008 -11.977 1.00 0.00 N ATOM 521 CA THR A 39 4.873 0.176 -12.610 1.00 0.00 C ATOM 522 C THR A 39 5.762 1.113 -11.799 1.00 0.00 C ATOM 523 O THR A 39 5.413 2.263 -11.533 1.00 0.00 O ATOM 524 CB THR A 39 4.736 0.729 -14.041 1.00 0.00 C ATOM 525 OG1 THR A 39 3.806 -0.066 -14.785 1.00 0.00 O ATOM 526 CG2 THR A 39 6.082 0.740 -14.749 1.00 0.00 C ATOM 0 H THR A 39 3.047 0.874 -11.853 1.00 0.00 H new ATOM 0 HA THR A 39 5.333 -0.811 -12.653 1.00 0.00 H new ATOM 0 HB THR A 39 4.369 1.754 -13.978 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.723 0.292 -15.693 1.00 0.00 H new ATOM 0 HG21 THR A 39 5.959 1.135 -15.758 1.00 0.00 H new ATOM 0 HG22 THR A 39 6.779 1.369 -14.196 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.474 -0.276 -14.802 1.00 0.00 H new ATOM 534 N PRO A 40 6.939 0.612 -11.396 1.00 0.00 N ATOM 535 CA PRO A 40 7.365 -0.756 -11.706 1.00 0.00 C ATOM 536 C PRO A 40 6.551 -1.802 -10.952 1.00 0.00 C ATOM 537 O PRO A 40 5.814 -1.476 -10.021 1.00 0.00 O ATOM 538 CB PRO A 40 8.826 -0.784 -11.250 1.00 0.00 C ATOM 539 CG PRO A 40 8.916 0.268 -10.200 1.00 0.00 C ATOM 540 CD PRO A 40 7.945 1.342 -10.606 1.00 0.00 C ATOM 0 HA PRO A 40 7.228 -0.996 -12.760 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.098 -1.762 -10.854 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.503 -0.575 -12.078 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.663 -0.136 -9.220 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.929 0.664 -10.130 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.499 1.829 -9.739 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.430 2.121 -11.194 1.00 0.00 H new ATOM 548 N HIS A 41 6.690 -3.060 -11.360 1.00 0.00 N ATOM 549 CA HIS A 41 5.967 -4.154 -10.721 1.00 0.00 C ATOM 550 C HIS A 41 6.297 -4.228 -9.234 1.00 0.00 C ATOM 551 O HIS A 41 7.466 -4.271 -8.849 1.00 0.00 O ATOM 552 CB HIS A 41 6.309 -5.482 -11.398 1.00 0.00 C ATOM 553 CG HIS A 41 5.986 -5.510 -12.860 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.807 -6.094 -13.801 1.00 0.00 N ATOM 555 CD2 HIS A 41 4.923 -5.023 -13.541 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.264 -5.964 -14.998 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.119 -5.317 -14.868 1.00 0.00 N ATOM 0 H HIS A 41 7.296 -3.347 -12.129 1.00 0.00 H new ATOM 0 HA HIS A 41 4.899 -3.964 -10.829 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.372 -5.685 -11.265 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.766 -6.285 -10.899 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.077 -4.500 -13.119 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.684 -6.325 -15.925 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.484 -5.075 -15.629 1.00 0.00 H new ATOM 565 N ILE A 42 5.260 -4.241 -8.403 1.00 0.00 N ATOM 566 CA ILE A 42 5.440 -4.310 -6.958 1.00 0.00 C ATOM 567 C ILE A 42 6.009 -5.661 -6.539 1.00 0.00 C ATOM 568 O ILE A 42 5.600 -6.704 -7.049 1.00 0.00 O ATOM 569 CB ILE A 42 4.114 -4.070 -6.213 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.531 -2.707 -6.591 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.326 -4.163 -4.710 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.036 -2.610 -6.379 1.00 0.00 C ATOM 0 H ILE A 42 4.287 -4.205 -8.706 1.00 0.00 H new ATOM 0 HA ILE A 42 6.145 -3.523 -6.690 1.00 0.00 H new ATOM 0 HB ILE A 42 3.404 -4.842 -6.508 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.024 -1.934 -6.002 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.756 -2.502 -7.638 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.379 -3.991 -4.198 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.701 -5.154 -4.456 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.050 -3.410 -4.397 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.691 -1.617 -6.668 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.533 -3.360 -6.989 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.806 -2.783 -5.328 1.00 0.00 H new ATOM 584 N ASP A 43 6.953 -5.635 -5.605 1.00 0.00 N ATOM 585 CA ASP A 43 7.577 -6.858 -5.113 1.00 0.00 C ATOM 586 C ASP A 43 6.652 -7.588 -4.145 1.00 0.00 C ATOM 587 O ASP A 43 6.045 -6.974 -3.268 1.00 0.00 O ATOM 588 CB ASP A 43 8.906 -6.538 -4.426 1.00 0.00 C ATOM 589 CG ASP A 43 9.992 -6.161 -5.414 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.092 -6.823 -6.469 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.743 -5.204 -5.133 1.00 0.00 O ATOM 0 H ASP A 43 7.303 -4.780 -5.173 1.00 0.00 H new ATOM 0 HA ASP A 43 7.767 -7.509 -5.967 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.760 -5.719 -3.721 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.230 -7.403 -3.847 1.00 0.00 H new ATOM 596 N SER A 44 6.550 -8.903 -4.310 1.00 0.00 N ATOM 597 CA SER A 44 5.695 -9.717 -3.453 1.00 0.00 C ATOM 598 C SER A 44 6.034 -9.498 -1.982 1.00 0.00 C ATOM 599 O SER A 44 5.152 -9.251 -1.160 1.00 0.00 O ATOM 600 CB SER A 44 5.844 -11.198 -3.808 1.00 0.00 C ATOM 601 OG SER A 44 7.198 -11.608 -3.727 1.00 0.00 O ATOM 0 H SER A 44 7.048 -9.428 -5.029 1.00 0.00 H new ATOM 0 HA SER A 44 4.661 -9.413 -3.618 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.237 -11.800 -3.132 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.467 -11.373 -4.816 1.00 0.00 H new ATOM 0 HG SER A 44 7.266 -12.558 -3.957 1.00 0.00 H new ATOM 607 N SER A 45 7.320 -9.591 -1.658 1.00 0.00 N ATOM 608 CA SER A 45 7.777 -9.407 -0.285 1.00 0.00 C ATOM 609 C SER A 45 6.934 -8.357 0.432 1.00 0.00 C ATOM 610 O SER A 45 6.368 -8.618 1.494 1.00 0.00 O ATOM 611 CB SER A 45 9.250 -8.994 -0.267 1.00 0.00 C ATOM 612 OG SER A 45 10.098 -10.129 -0.255 1.00 0.00 O ATOM 0 H SER A 45 8.063 -9.792 -2.327 1.00 0.00 H new ATOM 0 HA SER A 45 7.666 -10.356 0.239 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.470 -8.381 -1.141 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.448 -8.379 0.611 1.00 0.00 H new ATOM 0 HG SER A 45 11.034 -9.838 -0.245 1.00 0.00 H new ATOM 618 N VAL A 46 6.855 -7.168 -0.156 1.00 0.00 N ATOM 619 CA VAL A 46 6.080 -6.078 0.425 1.00 0.00 C ATOM 620 C VAL A 46 4.738 -6.576 0.949 1.00 0.00 C ATOM 621 O VAL A 46 4.382 -6.332 2.102 1.00 0.00 O ATOM 622 CB VAL A 46 5.834 -4.955 -0.601 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.999 -3.843 0.015 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.155 -4.414 -1.125 1.00 0.00 C ATOM 0 H VAL A 46 7.318 -6.935 -1.034 1.00 0.00 H new ATOM 0 HA VAL A 46 6.665 -5.680 1.254 1.00 0.00 H new ATOM 0 HB VAL A 46 5.279 -5.370 -1.442 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.835 -3.059 -0.724 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.038 -4.245 0.336 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.524 -3.427 0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.962 -3.622 -1.848 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.739 -4.014 -0.296 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.712 -5.218 -1.607 1.00 0.00 H new ATOM 634 N ILE A 47 3.998 -7.274 0.095 1.00 0.00 N ATOM 635 CA ILE A 47 2.695 -7.808 0.473 1.00 0.00 C ATOM 636 C ILE A 47 2.806 -8.714 1.695 1.00 0.00 C ATOM 637 O ILE A 47 2.190 -8.455 2.729 1.00 0.00 O ATOM 638 CB ILE A 47 2.055 -8.600 -0.682 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.878 -7.702 -1.909 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.718 -9.182 -0.249 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.596 -8.467 -3.183 1.00 0.00 C ATOM 0 H ILE A 47 4.278 -7.483 -0.863 1.00 0.00 H new ATOM 0 HA ILE A 47 2.061 -6.954 0.713 1.00 0.00 H new ATOM 0 HB ILE A 47 2.718 -9.423 -0.949 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.060 -7.006 -1.724 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.780 -7.105 -2.045 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.278 -9.739 -1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.870 -9.851 0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.047 -8.374 0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.482 -7.767 -4.010 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.424 -9.144 -3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.678 -9.043 -3.066 1.00 0.00 H new ATOM 653 N ASP A 48 3.595 -9.774 1.569 1.00 0.00 N ATOM 654 CA ASP A 48 3.789 -10.717 2.664 1.00 0.00 C ATOM 655 C ASP A 48 3.769 -9.999 4.010 1.00 0.00 C ATOM 656 O ASP A 48 2.976 -10.331 4.890 1.00 0.00 O ATOM 657 CB ASP A 48 5.111 -11.467 2.492 1.00 0.00 C ATOM 658 CG ASP A 48 5.192 -12.706 3.361 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.437 -13.666 3.098 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.010 -12.717 4.304 1.00 0.00 O ATOM 0 H ASP A 48 4.111 -10.002 0.719 1.00 0.00 H new ATOM 0 HA ASP A 48 2.968 -11.434 2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.230 -11.752 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.938 -10.800 2.737 1.00 0.00 H new ATOM 665 N SER A 49 4.649 -9.014 4.162 1.00 0.00 N ATOM 666 CA SER A 49 4.735 -8.252 5.402 1.00 0.00 C ATOM 667 C SER A 49 3.607 -7.229 5.491 1.00 0.00 C ATOM 668 O SER A 49 3.207 -6.640 4.487 1.00 0.00 O ATOM 669 CB SER A 49 6.089 -7.544 5.497 1.00 0.00 C ATOM 670 OG SER A 49 7.051 -8.368 6.132 1.00 0.00 O ATOM 0 H SER A 49 5.312 -8.725 3.442 1.00 0.00 H new ATOM 0 HA SER A 49 4.637 -8.948 6.235 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.435 -7.279 4.498 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.978 -6.613 6.054 1.00 0.00 H new ATOM 0 HG SER A 49 7.908 -7.894 6.179 1.00 0.00 H new ATOM 676 N ASP A 50 3.097 -7.024 6.701 1.00 0.00 N ATOM 677 CA ASP A 50 2.015 -6.073 6.923 1.00 0.00 C ATOM 678 C ASP A 50 2.557 -4.652 7.043 1.00 0.00 C ATOM 679 O ASP A 50 2.183 -3.909 7.950 1.00 0.00 O ATOM 680 CB ASP A 50 1.234 -6.441 8.186 1.00 0.00 C ATOM 681 CG ASP A 50 2.140 -6.688 9.376 1.00 0.00 C ATOM 682 OD1 ASP A 50 2.911 -5.774 9.735 1.00 0.00 O ATOM 683 OD2 ASP A 50 2.078 -7.796 9.948 1.00 0.00 O ATOM 0 H ASP A 50 3.416 -7.504 7.543 1.00 0.00 H new ATOM 0 HA ASP A 50 1.345 -6.117 6.065 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.536 -5.638 8.425 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.639 -7.334 7.994 1.00 0.00 H new ATOM 688 N GLU A 51 3.440 -4.281 6.121 1.00 0.00 N ATOM 689 CA GLU A 51 4.035 -2.950 6.125 1.00 0.00 C ATOM 690 C GLU A 51 3.216 -1.986 5.270 1.00 0.00 C ATOM 691 O GLU A 51 2.278 -2.390 4.583 1.00 0.00 O ATOM 692 CB GLU A 51 5.474 -3.008 5.610 1.00 0.00 C ATOM 693 CG GLU A 51 6.474 -3.485 6.650 1.00 0.00 C ATOM 694 CD GLU A 51 7.874 -3.634 6.089 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.001 -4.029 4.910 1.00 0.00 O ATOM 696 OE2 GLU A 51 8.843 -3.356 6.826 1.00 0.00 O ATOM 0 H GLU A 51 3.759 -4.883 5.362 1.00 0.00 H new ATOM 0 HA GLU A 51 4.039 -2.585 7.152 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.516 -3.672 4.747 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.767 -2.017 5.264 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.493 -2.779 7.481 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.144 -4.443 7.053 1.00 0.00 H new ATOM 703 N LYS A 52 3.578 -0.708 5.320 1.00 0.00 N ATOM 704 CA LYS A 52 2.879 0.315 4.551 1.00 0.00 C ATOM 705 C LYS A 52 3.574 0.562 3.216 1.00 0.00 C ATOM 706 O LYS A 52 4.708 1.039 3.175 1.00 0.00 O ATOM 707 CB LYS A 52 2.805 1.619 5.348 1.00 0.00 C ATOM 708 CG LYS A 52 2.193 1.454 6.728 1.00 0.00 C ATOM 709 CD LYS A 52 0.690 1.239 6.650 1.00 0.00 C ATOM 710 CE LYS A 52 0.081 1.053 8.031 1.00 0.00 C ATOM 711 NZ LYS A 52 0.085 2.320 8.814 1.00 0.00 N ATOM 0 H LYS A 52 4.351 -0.356 5.885 1.00 0.00 H new ATOM 0 HA LYS A 52 1.868 -0.042 4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.810 2.029 5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.220 2.347 4.785 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.657 0.607 7.234 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.404 2.339 7.329 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.224 2.093 6.158 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.478 0.363 6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.942 0.691 7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.638 0.289 8.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.414 2.173 9.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.066 2.607 9.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.395 3.066 8.270 1.00 0.00 H new ATOM 725 N TRP A 53 2.887 0.236 2.127 1.00 0.00 N ATOM 726 CA TRP A 53 3.439 0.425 0.790 1.00 0.00 C ATOM 727 C TRP A 53 2.791 1.618 0.097 1.00 0.00 C ATOM 728 O TRP A 53 1.586 1.841 0.219 1.00 0.00 O ATOM 729 CB TRP A 53 3.239 -0.838 -0.049 1.00 0.00 C ATOM 730 CG TRP A 53 3.570 -0.647 -1.498 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.760 -0.922 -2.110 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.702 -0.137 -2.516 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.683 -0.614 -3.447 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.431 -0.132 -3.721 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.379 0.313 -2.527 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.880 0.308 -4.922 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.833 0.749 -3.719 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.582 0.743 -4.904 1.00 0.00 C ATOM 0 H TRP A 53 1.947 -0.160 2.143 1.00 0.00 H new ATOM 0 HA TRP A 53 4.506 0.622 0.889 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.860 -1.637 0.356 1.00 0.00 H new ATOM 0 HB3 TRP A 53 2.203 -1.164 0.040 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.633 -1.323 -1.616 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.436 -0.726 -4.125 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.793 0.320 -1.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.456 0.306 -5.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.188 1.100 -3.738 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.126 1.088 -5.820 1.00 0.00 H new ATOM 749 N LEU A 54 3.598 2.384 -0.630 1.00 0.00 N ATOM 750 CA LEU A 54 3.102 3.556 -1.343 1.00 0.00 C ATOM 751 C LEU A 54 3.324 3.413 -2.846 1.00 0.00 C ATOM 752 O LEU A 54 4.362 2.919 -3.287 1.00 0.00 O ATOM 753 CB LEU A 54 3.796 4.820 -0.832 1.00 0.00 C ATOM 754 CG LEU A 54 3.261 5.394 0.480 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.253 6.383 1.073 1.00 0.00 C ATOM 756 CD2 LEU A 54 1.910 6.058 0.260 1.00 0.00 C ATOM 0 H LEU A 54 4.598 2.214 -0.741 1.00 0.00 H new ATOM 0 HA LEU A 54 2.031 3.637 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.856 4.602 -0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.719 5.589 -1.600 1.00 0.00 H new ATOM 0 HG LEU A 54 3.130 4.574 1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.856 6.782 2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.199 5.877 1.268 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.417 7.200 0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.544 6.461 1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.016 6.867 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.201 5.323 -0.120 1.00 0.00 H new ATOM 768 N CYS A 55 2.343 3.850 -3.628 1.00 0.00 N ATOM 769 CA CYS A 55 2.430 3.773 -5.081 1.00 0.00 C ATOM 770 C CYS A 55 3.478 4.745 -5.615 1.00 0.00 C ATOM 771 O CYS A 55 3.848 5.707 -4.941 1.00 0.00 O ATOM 772 CB CYS A 55 1.070 4.075 -5.712 1.00 0.00 C ATOM 773 SG CYS A 55 0.654 5.848 -5.769 1.00 0.00 S ATOM 0 H CYS A 55 1.477 4.262 -3.279 1.00 0.00 H new ATOM 0 HA CYS A 55 2.729 2.760 -5.349 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.056 3.677 -6.726 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.297 3.549 -5.152 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.503 6.040 -5.209 1.00 0.00 H new ATOM 778 N ARG A 56 3.951 4.488 -6.830 1.00 0.00 N ATOM 779 CA ARG A 56 4.957 5.340 -7.454 1.00 0.00 C ATOM 780 C ARG A 56 4.599 6.814 -7.290 1.00 0.00 C ATOM 781 O ARG A 56 5.333 7.573 -6.658 1.00 0.00 O ATOM 782 CB ARG A 56 5.092 5.000 -8.940 1.00 0.00 C ATOM 783 CG ARG A 56 6.230 5.733 -9.631 1.00 0.00 C ATOM 784 CD ARG A 56 5.957 5.910 -11.117 1.00 0.00 C ATOM 785 NE ARG A 56 5.167 7.108 -11.389 1.00 0.00 N ATOM 786 CZ ARG A 56 5.597 8.342 -11.151 1.00 0.00 C ATOM 787 NH1 ARG A 56 6.804 8.540 -10.637 1.00 0.00 N ATOM 788 NH2 ARG A 56 4.820 9.382 -11.426 1.00 0.00 N ATOM 0 H ARG A 56 3.654 3.697 -7.402 1.00 0.00 H new ATOM 0 HA ARG A 56 5.910 5.158 -6.957 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.245 3.926 -9.046 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.157 5.240 -9.445 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.371 6.709 -9.167 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.158 5.178 -9.494 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.903 5.970 -11.655 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.430 5.034 -11.496 1.00 0.00 H new ATOM 0 HE ARG A 56 4.234 6.991 -11.783 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.404 7.743 -10.424 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.132 9.489 -10.455 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.891 9.234 -11.821 1.00 0.00 H new ATOM 0 HH22 ARG A 56 5.152 10.329 -11.243 1.00 0.00 H new ATOM 802 N GLN A 57 3.467 7.210 -7.863 1.00 0.00 N ATOM 803 CA GLN A 57 3.013 8.594 -7.780 1.00 0.00 C ATOM 804 C GLN A 57 3.396 9.213 -6.440 1.00 0.00 C ATOM 805 O GLN A 57 3.812 10.370 -6.375 1.00 0.00 O ATOM 806 CB GLN A 57 1.498 8.668 -7.976 1.00 0.00 C ATOM 807 CG GLN A 57 1.038 8.202 -9.347 1.00 0.00 C ATOM 808 CD GLN A 57 -0.471 8.216 -9.493 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.108 9.263 -9.371 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.052 7.051 -9.756 1.00 0.00 N ATOM 0 H GLN A 57 2.848 6.593 -8.389 1.00 0.00 H new ATOM 0 HA GLN A 57 3.503 9.159 -8.573 1.00 0.00 H new ATOM 0 HB2 GLN A 57 1.011 8.061 -7.213 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.170 9.696 -7.822 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.479 8.842 -10.111 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.407 7.192 -9.526 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.485 6.208 -9.849 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.065 6.999 -9.865 1.00 0.00 H new ATOM 819 N CYS A 58 3.251 8.435 -5.372 1.00 0.00 N ATOM 820 CA CYS A 58 3.580 8.907 -4.032 1.00 0.00 C ATOM 821 C CYS A 58 5.081 8.811 -3.775 1.00 0.00 C ATOM 822 O CYS A 58 5.732 9.805 -3.454 1.00 0.00 O ATOM 823 CB CYS A 58 2.819 8.095 -2.982 1.00 0.00 C ATOM 824 SG CYS A 58 1.010 8.298 -3.053 1.00 0.00 S ATOM 0 H CYS A 58 2.908 7.475 -5.409 1.00 0.00 H new ATOM 0 HA CYS A 58 3.283 9.953 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.061 7.040 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.168 8.385 -1.991 1.00 0.00 H new ATOM 0 HG CYS A 58 0.434 7.203 -2.653 1.00 0.00 H new ATOM 829 N VAL A 59 5.625 7.606 -3.919 1.00 0.00 N ATOM 830 CA VAL A 59 7.049 7.380 -3.705 1.00 0.00 C ATOM 831 C VAL A 59 7.883 8.488 -4.337 1.00 0.00 C ATOM 832 O VAL A 59 8.886 8.925 -3.771 1.00 0.00 O ATOM 833 CB VAL A 59 7.495 6.023 -4.282 1.00 0.00 C ATOM 834 CG1 VAL A 59 9.012 5.917 -4.285 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.873 4.879 -3.496 1.00 0.00 C ATOM 0 H VAL A 59 5.101 6.772 -4.183 1.00 0.00 H new ATOM 0 HA VAL A 59 7.210 7.379 -2.627 1.00 0.00 H new ATOM 0 HB VAL A 59 7.148 5.955 -5.313 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.308 4.952 -4.696 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.431 6.716 -4.896 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.385 6.007 -3.265 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.199 3.928 -3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 59 7.187 4.941 -2.454 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.787 4.947 -3.552 1.00 0.00 H new