USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 366 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 158:sc= 0.188 USER MOD Set 1.2: A 28 HIS : no HD1:sc= -1.1 K(o=-1.4,f=-0.66) USER MOD Set 1.3: A 45 CYS SG : rot -37:sc= -2.95! USER MOD Set 1.4: A 48 CYS SG : rot -72:sc= 1.94 USER MOD Set 1.5: A 50 THR OG1 : rot 96:sc= 0.535 USER MOD Set 2.1: A 11 CYS SG : rot -130:sc= 1.65 USER MOD Set 2.2: A 14 CYS SG : rot 145:sc= 0.303 USER MOD Set 2.3: A 30 SER OG : rot 41:sc= 0.985 USER MOD Set 2.4: A 31 CYS SG : rot -47:sc= 0.26 USER MOD Set 2.5: A 34 CYS SG : rot 140:sc= 0.292 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.0085) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= 0.919 (180deg=0.855) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 38 HIS : no HD1:sc= 0.051 K(o=0.051,f=-1.3) USER MOD Single : A 40 MET CE :methyl -163:sc= -0.0678 (180deg=-0.41) USER MOD Single : A 41 ASN : amide:sc= -0.099 K(o=-0.099,f=-0.76) USER MOD Single : A 42 ASN : amide:sc= -0.201 X(o=-0.2,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0239) USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= -0.0297 (180deg=-0.227) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N LEU A 10 3.318 -8.407 -11.439 1.00 0.00 N ATOM 130 CA LEU A 10 3.056 -8.754 -10.040 1.00 0.00 C ATOM 131 C LEU A 10 1.578 -8.540 -9.700 1.00 0.00 C ATOM 132 O LEU A 10 1.027 -7.474 -9.995 1.00 0.00 O ATOM 133 CB LEU A 10 3.971 -7.934 -9.100 1.00 0.00 C ATOM 134 CG LEU A 10 5.506 -8.125 -9.320 1.00 0.00 C ATOM 135 CD1 LEU A 10 6.312 -7.368 -8.245 1.00 0.00 C ATOM 136 CD2 LEU A 10 5.902 -9.629 -9.364 1.00 0.00 C ATOM 0 HA LEU A 10 3.283 -9.810 -9.894 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.733 -6.877 -9.221 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.734 -8.198 -8.069 1.00 0.00 H new ATOM 0 HG LEU A 10 5.753 -7.700 -10.293 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.378 -7.516 -8.418 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.080 -6.304 -8.298 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.049 -7.748 -7.258 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.977 -9.718 -9.519 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.630 -10.104 -8.422 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.376 -10.120 -10.183 1.00 0.00 H new ATOM 148 N CYS A 11 0.955 -9.583 -9.106 1.00 0.00 N ATOM 149 CA CYS A 11 -0.458 -9.574 -8.690 1.00 0.00 C ATOM 150 C CYS A 11 -0.752 -8.306 -7.855 1.00 0.00 C ATOM 151 O CYS A 11 -0.184 -8.165 -6.779 1.00 0.00 O ATOM 152 CB CYS A 11 -0.765 -10.853 -7.867 1.00 0.00 C ATOM 153 SG CYS A 11 -2.479 -10.963 -7.255 1.00 0.00 S ATOM 0 H CYS A 11 1.429 -10.463 -8.902 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.098 -9.562 -9.572 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.556 -11.726 -8.485 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.085 -10.894 -7.016 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.469 -11.245 -5.986 1.00 0.00 H new ATOM 158 N PRO A 12 -1.625 -7.356 -8.346 1.00 0.00 N ATOM 159 CA PRO A 12 -1.854 -6.023 -7.686 1.00 0.00 C ATOM 160 C PRO A 12 -2.333 -6.112 -6.216 1.00 0.00 C ATOM 161 O PRO A 12 -2.307 -5.123 -5.478 1.00 0.00 O ATOM 162 CB PRO A 12 -2.930 -5.354 -8.590 1.00 0.00 C ATOM 163 CG PRO A 12 -2.792 -6.047 -9.916 1.00 0.00 C ATOM 164 CD PRO A 12 -2.437 -7.478 -9.591 1.00 0.00 C ATOM 0 HA PRO A 12 -0.924 -5.460 -7.609 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.931 -5.483 -8.177 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.759 -4.282 -8.683 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.720 -5.993 -10.485 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.018 -5.579 -10.524 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.327 -8.087 -9.433 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.870 -7.945 -10.397 1.00 0.00 H new ATOM 172 N ILE A 13 -2.765 -7.319 -5.821 1.00 0.00 N ATOM 173 CA ILE A 13 -3.210 -7.631 -4.462 1.00 0.00 C ATOM 174 C ILE A 13 -2.002 -8.104 -3.600 1.00 0.00 C ATOM 175 O ILE A 13 -1.856 -7.697 -2.449 1.00 0.00 O ATOM 176 CB ILE A 13 -4.334 -8.754 -4.455 1.00 0.00 C ATOM 177 CG1 ILE A 13 -5.557 -8.412 -5.405 1.00 0.00 C ATOM 178 CG2 ILE A 13 -4.831 -9.009 -3.008 1.00 0.00 C ATOM 179 CD1 ILE A 13 -5.328 -8.642 -6.896 1.00 0.00 C ATOM 0 H ILE A 13 -2.814 -8.118 -6.453 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.635 -6.721 -4.039 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.875 -9.661 -4.849 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.413 -9.010 -5.092 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.827 -7.366 -5.256 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.601 -9.781 -3.018 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.996 -9.338 -2.389 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.246 -8.088 -2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.229 -8.375 -7.448 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.498 -8.023 -7.236 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.093 -9.692 -7.070 1.00 0.00 H new ATOM 191 N CYS A 14 -1.136 -8.956 -4.193 1.00 0.00 N ATOM 192 CA CYS A 14 -0.072 -9.687 -3.461 1.00 0.00 C ATOM 193 C CYS A 14 1.325 -9.054 -3.651 1.00 0.00 C ATOM 194 O CYS A 14 2.017 -8.766 -2.675 1.00 0.00 O ATOM 195 CB CYS A 14 -0.047 -11.152 -3.931 1.00 0.00 C ATOM 196 SG CYS A 14 -1.595 -12.050 -3.642 1.00 0.00 S ATOM 0 H CYS A 14 -1.153 -9.158 -5.193 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.306 -9.629 -2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.181 -11.176 -4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.763 -11.672 -3.420 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.793 -12.895 -4.609 1.00 0.00 H new ATOM 201 N TYR A 15 1.728 -8.900 -4.932 1.00 0.00 N ATOM 202 CA TYR A 15 3.040 -8.346 -5.387 1.00 0.00 C ATOM 203 C TYR A 15 4.211 -9.352 -5.253 1.00 0.00 C ATOM 204 O TYR A 15 5.140 -9.305 -6.057 1.00 0.00 O ATOM 205 CB TYR A 15 3.414 -6.984 -4.723 1.00 0.00 C ATOM 206 CG TYR A 15 2.505 -5.807 -5.113 1.00 0.00 C ATOM 207 CD1 TYR A 15 2.705 -5.111 -6.308 1.00 0.00 C ATOM 208 CD2 TYR A 15 1.456 -5.387 -4.287 1.00 0.00 C ATOM 209 CE1 TYR A 15 1.901 -4.042 -6.654 1.00 0.00 C ATOM 210 CE2 TYR A 15 0.656 -4.322 -4.633 1.00 0.00 C ATOM 211 CZ TYR A 15 0.878 -3.657 -5.814 1.00 0.00 C ATOM 212 OH TYR A 15 0.079 -2.591 -6.148 1.00 0.00 O ATOM 0 H TYR A 15 1.131 -9.166 -5.715 1.00 0.00 H new ATOM 0 HA TYR A 15 2.887 -8.155 -6.449 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.386 -7.104 -3.640 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.441 -6.736 -4.989 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.501 -5.414 -6.972 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.271 -5.909 -3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.073 -3.510 -7.578 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.144 -4.010 -3.978 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.593 -2.454 -5.448 1.00 0.00 H new ATOM 222 N ALA A 16 4.182 -10.243 -4.244 1.00 0.00 N ATOM 223 CA ALA A 16 5.261 -11.236 -4.016 1.00 0.00 C ATOM 224 C ALA A 16 5.436 -12.185 -5.223 1.00 0.00 C ATOM 225 O ALA A 16 6.557 -12.570 -5.567 1.00 0.00 O ATOM 226 CB ALA A 16 4.992 -12.027 -2.725 1.00 0.00 C ATOM 0 H ALA A 16 3.421 -10.299 -3.568 1.00 0.00 H new ATOM 0 HA ALA A 16 6.198 -10.690 -3.903 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.791 -12.752 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.955 -11.341 -1.879 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.039 -12.550 -2.810 1.00 0.00 H new ATOM 232 N HIS A 17 4.306 -12.545 -5.855 1.00 0.00 N ATOM 233 CA HIS A 17 4.256 -13.424 -7.047 1.00 0.00 C ATOM 234 C HIS A 17 3.450 -12.718 -8.165 1.00 0.00 C ATOM 235 O HIS A 17 2.610 -11.847 -7.861 1.00 0.00 O ATOM 236 CB HIS A 17 3.616 -14.805 -6.690 1.00 0.00 C ATOM 237 CG HIS A 17 4.497 -15.779 -5.931 1.00 0.00 C ATOM 238 ND1 HIS A 17 4.484 -17.136 -6.175 1.00 0.00 N ATOM 239 CD2 HIS A 17 5.397 -15.600 -4.933 1.00 0.00 C ATOM 240 CE1 HIS A 17 5.329 -17.739 -5.365 1.00 0.00 C ATOM 241 NE2 HIS A 17 5.895 -16.829 -4.606 1.00 0.00 N ATOM 0 H HIS A 17 3.384 -12.231 -5.551 1.00 0.00 H new ATOM 0 HA HIS A 17 5.270 -13.612 -7.399 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.719 -14.623 -6.099 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.296 -15.283 -7.616 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.670 -14.658 -4.480 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.523 -18.801 -5.331 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.595 -17.011 -3.887 1.00 0.00 H new ATOM 250 N PRO A 18 3.691 -13.065 -9.475 1.00 0.00 N ATOM 251 CA PRO A 18 2.961 -12.455 -10.613 1.00 0.00 C ATOM 252 C PRO A 18 1.519 -13.006 -10.806 1.00 0.00 C ATOM 253 O PRO A 18 0.890 -13.509 -9.860 1.00 0.00 O ATOM 254 CB PRO A 18 3.888 -12.779 -11.816 1.00 0.00 C ATOM 255 CG PRO A 18 4.508 -14.088 -11.459 1.00 0.00 C ATOM 256 CD PRO A 18 4.717 -14.046 -9.958 1.00 0.00 C ATOM 0 HA PRO A 18 2.784 -11.389 -10.469 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.324 -12.846 -12.746 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.643 -12.006 -11.956 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.860 -14.918 -11.741 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.454 -14.229 -11.982 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.573 -15.028 -9.508 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.727 -13.724 -9.705 1.00 0.00 H new ATOM 264 N ILE A 19 0.991 -12.820 -12.026 1.00 0.00 N ATOM 265 CA ILE A 19 -0.336 -13.308 -12.439 1.00 0.00 C ATOM 266 C ILE A 19 -0.290 -14.817 -12.771 1.00 0.00 C ATOM 267 O ILE A 19 0.658 -15.291 -13.412 1.00 0.00 O ATOM 268 CB ILE A 19 -0.820 -12.503 -13.702 1.00 0.00 C ATOM 269 CG1 ILE A 19 -0.955 -10.973 -13.375 1.00 0.00 C ATOM 270 CG2 ILE A 19 -2.142 -13.078 -14.275 1.00 0.00 C ATOM 271 CD1 ILE A 19 -1.094 -10.068 -14.589 1.00 0.00 C ATOM 0 H ILE A 19 1.482 -12.318 -12.766 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.033 -13.159 -11.615 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.060 -12.614 -14.475 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.823 -10.829 -12.732 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.080 -10.660 -12.805 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.445 -12.496 -15.146 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.990 -14.117 -14.567 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.921 -13.025 -13.515 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.181 -9.032 -14.262 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.216 -10.175 -15.225 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.985 -10.347 -15.151 1.00 0.00 H new ATOM 283 N SER A 20 -1.320 -15.560 -12.328 1.00 0.00 N ATOM 284 CA SER A 20 -1.468 -16.999 -12.611 1.00 0.00 C ATOM 285 C SER A 20 -2.650 -17.248 -13.567 1.00 0.00 C ATOM 286 O SER A 20 -2.654 -18.230 -14.320 1.00 0.00 O ATOM 287 CB SER A 20 -1.718 -17.775 -11.297 1.00 0.00 C ATOM 288 OG SER A 20 -0.794 -17.410 -10.286 1.00 0.00 O ATOM 0 H SER A 20 -2.077 -15.177 -11.761 1.00 0.00 H new ATOM 0 HA SER A 20 -0.547 -17.347 -13.079 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.733 -17.582 -10.949 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.644 -18.846 -11.488 1.00 0.00 H new ATOM 0 HG SER A 20 -0.984 -17.919 -9.470 1.00 0.00 H new ATOM 294 N ALA A 21 -3.649 -16.342 -13.525 1.00 0.00 N ATOM 295 CA ALA A 21 -4.966 -16.571 -14.135 1.00 0.00 C ATOM 296 C ALA A 21 -5.590 -15.261 -14.658 1.00 0.00 C ATOM 297 O ALA A 21 -5.276 -14.171 -14.170 1.00 0.00 O ATOM 298 CB ALA A 21 -5.881 -17.254 -13.102 1.00 0.00 C ATOM 0 H ALA A 21 -3.561 -15.435 -13.067 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.847 -17.222 -15.001 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.862 -17.429 -13.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.443 -18.206 -12.802 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.986 -16.611 -12.228 1.00 0.00 H new ATOM 304 N VAL A 22 -6.472 -15.398 -15.665 1.00 0.00 N ATOM 305 CA VAL A 22 -7.193 -14.283 -16.301 1.00 0.00 C ATOM 306 C VAL A 22 -8.721 -14.526 -16.213 1.00 0.00 C ATOM 307 O VAL A 22 -9.222 -15.586 -16.616 1.00 0.00 O ATOM 308 CB VAL A 22 -6.726 -14.092 -17.804 1.00 0.00 C ATOM 309 CG1 VAL A 22 -6.861 -15.400 -18.632 1.00 0.00 C ATOM 310 CG2 VAL A 22 -7.467 -12.905 -18.485 1.00 0.00 C ATOM 0 H VAL A 22 -6.707 -16.306 -16.066 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.959 -13.362 -15.768 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.665 -13.845 -17.776 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.529 -15.219 -19.654 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.246 -16.180 -18.183 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.903 -15.720 -18.640 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.122 -12.803 -19.514 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.540 -13.095 -18.479 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.258 -11.985 -17.940 1.00 0.00 H new ATOM 320 N PHE A 23 -9.443 -13.548 -15.643 1.00 0.00 N ATOM 321 CA PHE A 23 -10.912 -13.581 -15.496 1.00 0.00 C ATOM 322 C PHE A 23 -11.557 -13.244 -16.849 1.00 0.00 C ATOM 323 O PHE A 23 -11.703 -12.060 -17.200 1.00 0.00 O ATOM 324 CB PHE A 23 -11.390 -12.564 -14.405 1.00 0.00 C ATOM 325 CG PHE A 23 -10.516 -12.524 -13.143 1.00 0.00 C ATOM 326 CD1 PHE A 23 -10.160 -13.697 -12.485 1.00 0.00 C ATOM 327 CD2 PHE A 23 -10.050 -11.315 -12.630 1.00 0.00 C ATOM 328 CE1 PHE A 23 -9.364 -13.663 -11.364 1.00 0.00 C ATOM 329 CE2 PHE A 23 -9.256 -11.281 -11.507 1.00 0.00 C ATOM 330 CZ PHE A 23 -8.915 -12.459 -10.873 1.00 0.00 C ATOM 0 H PHE A 23 -9.020 -12.700 -15.266 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.214 -14.579 -15.178 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.418 -11.567 -14.844 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.411 -12.814 -14.116 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.513 -14.646 -12.859 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.316 -10.391 -13.121 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.091 -14.583 -10.868 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.901 -10.336 -11.123 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.294 -12.435 -9.990 1.00 0.00 H new ATOM 340 N GLN A 24 -11.901 -14.279 -17.625 1.00 0.00 N ATOM 341 CA GLN A 24 -12.421 -14.119 -18.993 1.00 0.00 C ATOM 342 C GLN A 24 -13.965 -14.202 -19.016 1.00 0.00 C ATOM 343 O GLN A 24 -14.568 -14.807 -18.113 1.00 0.00 O ATOM 344 CB GLN A 24 -11.740 -15.147 -19.959 1.00 0.00 C ATOM 345 CG GLN A 24 -10.516 -14.569 -20.696 1.00 0.00 C ATOM 346 CD GLN A 24 -9.829 -15.558 -21.638 1.00 0.00 C ATOM 347 OE1 GLN A 24 -8.919 -16.278 -21.242 1.00 0.00 O ATOM 348 NE2 GLN A 24 -10.243 -15.587 -22.895 1.00 0.00 N ATOM 0 H GLN A 24 -11.828 -15.251 -17.325 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.165 -13.123 -19.355 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.432 -16.023 -19.388 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.471 -15.486 -20.693 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.829 -13.696 -21.269 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.792 -14.223 -19.959 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.003 -14.976 -23.196 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.803 -16.220 -23.563 1.00 0.00 H new ATOM 357 N PRO A 25 -14.646 -13.587 -20.051 1.00 0.00 N ATOM 358 CA PRO A 25 -14.007 -12.890 -21.217 1.00 0.00 C ATOM 359 C PRO A 25 -13.636 -11.404 -20.971 1.00 0.00 C ATOM 360 O PRO A 25 -13.407 -10.667 -21.937 1.00 0.00 O ATOM 361 CB PRO A 25 -15.103 -13.026 -22.291 1.00 0.00 C ATOM 362 CG PRO A 25 -16.366 -12.861 -21.512 1.00 0.00 C ATOM 363 CD PRO A 25 -16.128 -13.563 -20.182 1.00 0.00 C ATOM 0 HA PRO A 25 -13.041 -13.326 -21.473 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -15.005 -12.265 -23.065 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -15.061 -13.995 -22.789 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -16.598 -11.807 -21.362 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -17.212 -13.301 -22.041 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -16.593 -13.024 -19.357 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.546 -14.570 -20.181 1.00 0.00 H new ATOM 371 N CYS A 26 -13.542 -10.986 -19.687 1.00 0.00 N ATOM 372 CA CYS A 26 -13.241 -9.588 -19.329 1.00 0.00 C ATOM 373 C CYS A 26 -11.802 -9.185 -19.716 1.00 0.00 C ATOM 374 O CYS A 26 -11.612 -8.319 -20.581 1.00 0.00 O ATOM 375 CB CYS A 26 -13.477 -9.319 -17.832 1.00 0.00 C ATOM 376 SG CYS A 26 -13.136 -7.591 -17.376 1.00 0.00 S ATOM 0 H CYS A 26 -13.671 -11.601 -18.884 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.932 -8.972 -19.905 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.509 -9.561 -17.580 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.842 -9.980 -17.242 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.762 -7.301 -16.274 1.00 0.00 H new ATOM 381 N GLY A 27 -10.792 -9.814 -19.079 1.00 0.00 N ATOM 382 CA GLY A 27 -9.380 -9.524 -19.369 1.00 0.00 C ATOM 383 C GLY A 27 -8.560 -9.129 -18.148 1.00 0.00 C ATOM 384 O GLY A 27 -7.326 -9.129 -18.226 1.00 0.00 O ATOM 0 H GLY A 27 -10.933 -10.525 -18.361 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.927 -10.403 -19.828 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.329 -8.719 -20.103 1.00 0.00 H new ATOM 388 N HIS A 28 -9.234 -8.745 -17.034 1.00 0.00 N ATOM 389 CA HIS A 28 -8.554 -8.507 -15.739 1.00 0.00 C ATOM 390 C HIS A 28 -7.935 -9.804 -15.222 1.00 0.00 C ATOM 391 O HIS A 28 -8.459 -10.892 -15.466 1.00 0.00 O ATOM 392 CB HIS A 28 -9.502 -7.915 -14.663 1.00 0.00 C ATOM 393 CG HIS A 28 -9.791 -6.452 -14.846 1.00 0.00 C ATOM 394 ND1 HIS A 28 -11.069 -5.973 -14.896 1.00 0.00 N ATOM 395 CD2 HIS A 28 -8.923 -5.411 -14.943 1.00 0.00 C ATOM 396 CE1 HIS A 28 -10.953 -4.663 -15.023 1.00 0.00 C ATOM 397 NE2 HIS A 28 -9.675 -4.279 -15.059 1.00 0.00 N ATOM 0 H HIS A 28 -10.243 -8.595 -17.008 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.773 -7.769 -15.925 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.442 -8.466 -14.678 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -9.059 -8.068 -13.679 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.845 -5.469 -14.931 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.791 -3.985 -15.090 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.328 -3.325 -15.155 1.00 0.00 H new ATOM 405 N LYS A 29 -6.827 -9.664 -14.493 1.00 0.00 N ATOM 406 CA LYS A 29 -5.956 -10.777 -14.119 1.00 0.00 C ATOM 407 C LYS A 29 -5.517 -10.656 -12.652 1.00 0.00 C ATOM 408 O LYS A 29 -5.573 -9.575 -12.053 1.00 0.00 O ATOM 409 CB LYS A 29 -4.709 -10.776 -15.037 1.00 0.00 C ATOM 410 CG LYS A 29 -5.008 -10.839 -16.547 1.00 0.00 C ATOM 411 CD LYS A 29 -3.755 -10.682 -17.426 1.00 0.00 C ATOM 412 CE LYS A 29 -4.100 -10.437 -18.903 1.00 0.00 C ATOM 413 NZ LYS A 29 -2.907 -10.034 -19.683 1.00 0.00 N ATOM 0 H LYS A 29 -6.506 -8.762 -14.141 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.506 -11.711 -14.237 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.129 -9.876 -14.835 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.081 -11.626 -14.771 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.486 -11.792 -16.776 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.722 -10.055 -16.801 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.156 -9.851 -17.054 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.142 -11.580 -17.343 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.527 -11.343 -19.332 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.862 -9.661 -18.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.206 -9.667 -20.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.389 -9.294 -19.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.288 -10.858 -19.821 1.00 0.00 H new ATOM 427 N SER A 30 -5.054 -11.795 -12.115 1.00 0.00 N ATOM 428 CA SER A 30 -4.542 -11.930 -10.742 1.00 0.00 C ATOM 429 C SER A 30 -3.949 -13.338 -10.573 1.00 0.00 C ATOM 430 O SER A 30 -3.966 -14.146 -11.513 1.00 0.00 O ATOM 431 CB SER A 30 -5.672 -11.674 -9.707 1.00 0.00 C ATOM 432 OG SER A 30 -5.216 -11.751 -8.364 1.00 0.00 O ATOM 0 H SER A 30 -5.024 -12.671 -12.637 1.00 0.00 H new ATOM 0 HA SER A 30 -3.765 -11.187 -10.565 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.104 -10.689 -9.883 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.469 -12.403 -9.858 1.00 0.00 H new ATOM 0 HG SER A 30 -4.343 -11.312 -8.289 1.00 0.00 H new ATOM 438 N CYS A 31 -3.407 -13.630 -9.383 1.00 0.00 N ATOM 439 CA CYS A 31 -2.930 -14.980 -9.054 1.00 0.00 C ATOM 440 C CYS A 31 -4.130 -15.868 -8.676 1.00 0.00 C ATOM 441 O CYS A 31 -5.154 -15.357 -8.183 1.00 0.00 O ATOM 442 CB CYS A 31 -1.906 -14.937 -7.910 1.00 0.00 C ATOM 443 SG CYS A 31 -2.622 -14.693 -6.252 1.00 0.00 S ATOM 0 H CYS A 31 -3.288 -12.950 -8.632 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.432 -15.402 -9.927 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.340 -15.869 -7.912 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.197 -14.133 -8.106 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.483 -13.720 -6.290 1.00 0.00 H new ATOM 448 N LYS A 32 -3.993 -17.193 -8.887 1.00 0.00 N ATOM 449 CA LYS A 32 -5.098 -18.162 -8.712 1.00 0.00 C ATOM 450 C LYS A 32 -5.519 -18.288 -7.235 1.00 0.00 C ATOM 451 O LYS A 32 -6.647 -18.669 -6.953 1.00 0.00 O ATOM 452 CB LYS A 32 -4.720 -19.558 -9.288 1.00 0.00 C ATOM 453 CG LYS A 32 -3.508 -20.251 -8.607 1.00 0.00 C ATOM 454 CD LYS A 32 -3.238 -21.683 -9.137 1.00 0.00 C ATOM 455 CE LYS A 32 -4.424 -22.639 -8.896 1.00 0.00 C ATOM 456 NZ LYS A 32 -4.119 -24.022 -9.334 1.00 0.00 N ATOM 0 H LYS A 32 -3.116 -17.622 -9.183 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.950 -17.777 -9.272 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.587 -20.214 -9.205 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.505 -19.448 -10.351 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.618 -19.641 -8.760 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.682 -20.297 -7.532 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.025 -21.637 -10.205 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.348 -22.084 -8.651 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.678 -22.642 -7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.300 -22.273 -9.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.942 -24.632 -9.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.902 -24.024 -10.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.299 -24.381 -8.804 1.00 0.00 H new ATOM 470 N ALA A 33 -4.593 -17.949 -6.316 1.00 0.00 N ATOM 471 CA ALA A 33 -4.837 -17.967 -4.863 1.00 0.00 C ATOM 472 C ALA A 33 -5.891 -16.917 -4.452 1.00 0.00 C ATOM 473 O ALA A 33 -6.768 -17.203 -3.624 1.00 0.00 O ATOM 474 CB ALA A 33 -3.519 -17.743 -4.104 1.00 0.00 C ATOM 0 H ALA A 33 -3.649 -17.653 -6.565 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.235 -18.947 -4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.710 -17.758 -3.031 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.814 -18.534 -4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -3.097 -16.778 -4.384 1.00 0.00 H new ATOM 480 N CYS A 34 -5.787 -15.703 -5.047 1.00 0.00 N ATOM 481 CA CYS A 34 -6.756 -14.601 -4.831 1.00 0.00 C ATOM 482 C CYS A 34 -8.178 -15.048 -5.185 1.00 0.00 C ATOM 483 O CYS A 34 -9.082 -14.967 -4.351 1.00 0.00 O ATOM 484 CB CYS A 34 -6.386 -13.334 -5.657 1.00 0.00 C ATOM 485 SG CYS A 34 -5.166 -12.249 -4.868 1.00 0.00 S ATOM 0 H CYS A 34 -5.031 -15.461 -5.688 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.713 -14.343 -3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.000 -13.648 -6.627 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -7.294 -12.761 -5.846 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.330 -11.812 -5.763 1.00 0.00 H new ATOM 490 N ILE A 35 -8.345 -15.554 -6.418 1.00 0.00 N ATOM 491 CA ILE A 35 -9.663 -15.922 -6.954 1.00 0.00 C ATOM 492 C ILE A 35 -10.171 -17.246 -6.327 1.00 0.00 C ATOM 493 O ILE A 35 -11.370 -17.463 -6.261 1.00 0.00 O ATOM 494 CB ILE A 35 -9.649 -15.977 -8.531 1.00 0.00 C ATOM 495 CG1 ILE A 35 -11.085 -16.181 -9.124 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.659 -17.036 -9.066 1.00 0.00 C ATOM 497 CD1 ILE A 35 -12.083 -15.084 -8.770 1.00 0.00 C ATOM 0 H ILE A 35 -7.575 -15.718 -7.066 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.370 -15.141 -6.672 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.295 -15.005 -8.873 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -11.009 -16.247 -10.209 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -11.476 -17.136 -8.773 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.683 -17.039 -10.156 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.651 -16.797 -8.726 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.943 -18.020 -8.694 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -13.048 -15.310 -9.224 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.195 -15.029 -7.687 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -11.721 -14.127 -9.146 1.00 0.00 H new ATOM 509 N ASN A 36 -9.252 -18.093 -5.821 1.00 0.00 N ATOM 510 CA ASN A 36 -9.615 -19.328 -5.076 1.00 0.00 C ATOM 511 C ASN A 36 -10.385 -18.959 -3.795 1.00 0.00 C ATOM 512 O ASN A 36 -11.521 -19.405 -3.570 1.00 0.00 O ATOM 513 CB ASN A 36 -8.337 -20.138 -4.712 1.00 0.00 C ATOM 514 CG ASN A 36 -8.614 -21.409 -3.895 1.00 0.00 C ATOM 515 OD1 ASN A 36 -8.647 -21.387 -2.663 1.00 0.00 O ATOM 516 ND2 ASN A 36 -8.793 -22.520 -4.578 1.00 0.00 N ATOM 0 H ASN A 36 -8.247 -17.948 -5.913 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.250 -19.946 -5.711 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -7.821 -20.415 -5.631 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.661 -19.496 -4.148 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.965 -23.398 -4.088 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.759 -22.503 -5.597 1.00 0.00 H new ATOM 523 N GLN A 37 -9.743 -18.104 -2.987 1.00 0.00 N ATOM 524 CA GLN A 37 -10.284 -17.614 -1.709 1.00 0.00 C ATOM 525 C GLN A 37 -11.472 -16.642 -1.942 1.00 0.00 C ATOM 526 O GLN A 37 -12.274 -16.386 -1.034 1.00 0.00 O ATOM 527 CB GLN A 37 -9.142 -16.939 -0.905 1.00 0.00 C ATOM 528 CG GLN A 37 -9.492 -16.585 0.556 1.00 0.00 C ATOM 529 CD GLN A 37 -8.345 -15.936 1.331 1.00 0.00 C ATOM 530 OE1 GLN A 37 -7.498 -15.247 0.762 1.00 0.00 O ATOM 531 NE2 GLN A 37 -8.311 -16.146 2.633 1.00 0.00 N ATOM 0 H GLN A 37 -8.820 -17.727 -3.205 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.674 -18.453 -1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.277 -17.602 -0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.844 -16.027 -1.422 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.348 -15.910 0.560 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.800 -17.493 1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.027 -16.722 3.076 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.568 -15.733 3.197 1.00 0.00 H new ATOM 540 N HIS A 38 -11.558 -16.090 -3.164 1.00 0.00 N ATOM 541 CA HIS A 38 -12.635 -15.171 -3.562 1.00 0.00 C ATOM 542 C HIS A 38 -13.908 -15.939 -3.964 1.00 0.00 C ATOM 543 O HIS A 38 -14.997 -15.533 -3.587 1.00 0.00 O ATOM 544 CB HIS A 38 -12.167 -14.269 -4.727 1.00 0.00 C ATOM 545 CG HIS A 38 -13.108 -13.146 -5.081 1.00 0.00 C ATOM 546 ND1 HIS A 38 -13.122 -11.983 -4.350 1.00 0.00 N ATOM 547 CD2 HIS A 38 -14.008 -13.038 -6.096 1.00 0.00 C ATOM 548 CE1 HIS A 38 -14.013 -11.202 -4.928 1.00 0.00 C ATOM 549 NE2 HIS A 38 -14.574 -11.797 -5.987 1.00 0.00 N ATOM 0 H HIS A 38 -10.880 -16.270 -3.905 1.00 0.00 H new ATOM 0 HA HIS A 38 -12.876 -14.547 -2.702 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.197 -13.843 -4.470 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.018 -14.890 -5.610 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -14.232 -13.786 -6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.259 -10.207 -4.589 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -15.288 -11.401 -6.598 1.00 0.00 H new ATOM 557 N LEU A 39 -13.755 -17.056 -4.716 1.00 0.00 N ATOM 558 CA LEU A 39 -14.899 -17.811 -5.291 1.00 0.00 C ATOM 559 C LEU A 39 -15.770 -18.483 -4.206 1.00 0.00 C ATOM 560 O LEU A 39 -16.958 -18.741 -4.431 1.00 0.00 O ATOM 561 CB LEU A 39 -14.421 -18.854 -6.346 1.00 0.00 C ATOM 562 CG LEU A 39 -13.995 -18.280 -7.742 1.00 0.00 C ATOM 563 CD1 LEU A 39 -13.472 -19.393 -8.680 1.00 0.00 C ATOM 564 CD2 LEU A 39 -15.141 -17.472 -8.408 1.00 0.00 C ATOM 0 H LEU A 39 -12.845 -17.457 -4.940 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.528 -17.079 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.576 -19.402 -5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -15.223 -19.576 -6.502 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.172 -17.588 -7.564 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -13.186 -18.957 -9.638 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -12.605 -19.873 -8.227 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -14.256 -20.134 -8.838 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -14.805 -17.092 -9.373 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.005 -18.120 -8.554 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -15.418 -16.636 -7.765 1.00 0.00 H new ATOM 576 N MET A 40 -15.183 -18.756 -3.026 1.00 0.00 N ATOM 577 CA MET A 40 -15.939 -19.305 -1.875 1.00 0.00 C ATOM 578 C MET A 40 -16.906 -18.243 -1.289 1.00 0.00 C ATOM 579 O MET A 40 -17.886 -18.586 -0.625 1.00 0.00 O ATOM 580 CB MET A 40 -14.980 -19.848 -0.777 1.00 0.00 C ATOM 581 CG MET A 40 -14.112 -18.789 -0.089 1.00 0.00 C ATOM 582 SD MET A 40 -13.026 -19.474 1.187 1.00 0.00 S ATOM 583 CE MET A 40 -14.203 -20.147 2.367 1.00 0.00 C ATOM 0 H MET A 40 -14.191 -18.607 -2.841 1.00 0.00 H new ATOM 0 HA MET A 40 -16.535 -20.142 -2.239 1.00 0.00 H new ATOM 0 HB2 MET A 40 -15.574 -20.358 -0.018 1.00 0.00 H new ATOM 0 HB3 MET A 40 -14.326 -20.596 -1.225 1.00 0.00 H new ATOM 0 HG2 MET A 40 -13.505 -18.283 -0.840 1.00 0.00 H new ATOM 0 HG3 MET A 40 -14.758 -18.035 0.360 1.00 0.00 H new ATOM 0 HE1 MET A 40 -13.704 -20.321 3.320 1.00 0.00 H new ATOM 0 HE2 MET A 40 -15.020 -19.440 2.509 1.00 0.00 H new ATOM 0 HE3 MET A 40 -14.600 -21.089 1.988 1.00 0.00 H new ATOM 593 N ASN A 41 -16.617 -16.955 -1.566 1.00 0.00 N ATOM 594 CA ASN A 41 -17.410 -15.811 -1.078 1.00 0.00 C ATOM 595 C ASN A 41 -18.241 -15.221 -2.236 1.00 0.00 C ATOM 596 O ASN A 41 -19.455 -15.420 -2.304 1.00 0.00 O ATOM 597 CB ASN A 41 -16.473 -14.728 -0.475 1.00 0.00 C ATOM 598 CG ASN A 41 -15.572 -15.256 0.641 1.00 0.00 C ATOM 599 OD1 ASN A 41 -15.954 -16.145 1.401 1.00 0.00 O ATOM 600 ND2 ASN A 41 -14.363 -14.728 0.737 1.00 0.00 N ATOM 0 H ASN A 41 -15.820 -16.679 -2.139 1.00 0.00 H new ATOM 0 HA ASN A 41 -18.088 -16.153 -0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -15.851 -14.314 -1.269 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -17.079 -13.910 -0.086 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -13.719 -15.057 1.456 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -14.075 -13.992 0.092 1.00 0.00 H new ATOM 607 N ASN A 42 -17.555 -14.505 -3.154 1.00 0.00 N ATOM 608 CA ASN A 42 -18.172 -13.799 -4.301 1.00 0.00 C ATOM 609 C ASN A 42 -17.773 -14.477 -5.632 1.00 0.00 C ATOM 610 O ASN A 42 -17.136 -15.527 -5.621 1.00 0.00 O ATOM 611 CB ASN A 42 -17.720 -12.310 -4.277 1.00 0.00 C ATOM 612 CG ASN A 42 -18.013 -11.581 -2.950 1.00 0.00 C ATOM 613 OD1 ASN A 42 -17.262 -10.702 -2.540 1.00 0.00 O ATOM 614 ND2 ASN A 42 -19.113 -11.909 -2.282 1.00 0.00 N ATOM 0 H ASN A 42 -16.541 -14.399 -3.119 1.00 0.00 H new ATOM 0 HA ASN A 42 -19.258 -13.846 -4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -16.649 -12.264 -4.475 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -18.217 -11.778 -5.088 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -19.345 -11.427 -1.413 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -19.726 -12.642 -2.638 1.00 0.00 H new ATOM 621 N LYS A 43 -18.167 -13.880 -6.778 1.00 0.00 N ATOM 622 CA LYS A 43 -17.845 -14.420 -8.124 1.00 0.00 C ATOM 623 C LYS A 43 -17.477 -13.273 -9.100 1.00 0.00 C ATOM 624 O LYS A 43 -17.432 -13.455 -10.325 1.00 0.00 O ATOM 625 CB LYS A 43 -19.073 -15.238 -8.634 1.00 0.00 C ATOM 626 CG LYS A 43 -18.808 -16.151 -9.859 1.00 0.00 C ATOM 627 CD LYS A 43 -20.094 -16.836 -10.391 1.00 0.00 C ATOM 628 CE LYS A 43 -20.769 -17.763 -9.353 1.00 0.00 C ATOM 629 NZ LYS A 43 -19.876 -18.864 -8.921 1.00 0.00 N ATOM 0 H LYS A 43 -18.712 -13.018 -6.801 1.00 0.00 H new ATOM 0 HA LYS A 43 -16.977 -15.077 -8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.440 -15.857 -7.815 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.871 -14.541 -8.889 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -18.361 -15.559 -10.657 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -18.082 -16.916 -9.585 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -20.805 -16.069 -10.699 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -19.847 -17.417 -11.280 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.066 -17.176 -8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.679 -18.183 -9.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -20.392 -19.498 -8.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -19.558 -19.400 -9.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -19.050 -18.468 -8.428 1.00 0.00 H new ATOM 643 N ASP A 44 -17.187 -12.082 -8.549 1.00 0.00 N ATOM 644 CA ASP A 44 -16.937 -10.875 -9.359 1.00 0.00 C ATOM 645 C ASP A 44 -15.443 -10.749 -9.738 1.00 0.00 C ATOM 646 O ASP A 44 -14.572 -11.382 -9.134 1.00 0.00 O ATOM 647 CB ASP A 44 -17.434 -9.612 -8.615 1.00 0.00 C ATOM 648 CG ASP A 44 -16.527 -9.167 -7.459 1.00 0.00 C ATOM 649 OD1 ASP A 44 -16.653 -9.716 -6.345 1.00 0.00 O ATOM 650 OD2 ASP A 44 -15.678 -8.270 -7.672 1.00 0.00 O ATOM 0 H ASP A 44 -17.120 -11.928 -7.543 1.00 0.00 H new ATOM 0 HA ASP A 44 -17.500 -10.969 -10.288 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -17.522 -8.794 -9.330 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -18.434 -9.803 -8.225 1.00 0.00 H new ATOM 655 N CYS A 45 -15.171 -9.888 -10.731 1.00 0.00 N ATOM 656 CA CYS A 45 -13.835 -9.727 -11.365 1.00 0.00 C ATOM 657 C CYS A 45 -12.980 -8.632 -10.684 1.00 0.00 C ATOM 658 O CYS A 45 -12.162 -7.976 -11.349 1.00 0.00 O ATOM 659 CB CYS A 45 -14.081 -9.413 -12.859 1.00 0.00 C ATOM 660 SG CYS A 45 -12.610 -9.075 -13.876 1.00 0.00 S ATOM 0 H CYS A 45 -15.878 -9.270 -11.129 1.00 0.00 H new ATOM 0 HA CYS A 45 -13.258 -10.645 -11.251 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -14.614 -10.255 -13.301 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.743 -8.549 -12.921 1.00 0.00 H new ATOM 0 HG CYS A 45 -11.738 -8.415 -13.172 1.00 0.00 H new ATOM 665 N PHE A 46 -13.157 -8.476 -9.347 1.00 0.00 N ATOM 666 CA PHE A 46 -12.366 -7.564 -8.477 1.00 0.00 C ATOM 667 C PHE A 46 -12.434 -6.083 -8.944 1.00 0.00 C ATOM 668 O PHE A 46 -13.269 -5.311 -8.480 1.00 0.00 O ATOM 669 CB PHE A 46 -10.871 -8.017 -8.352 1.00 0.00 C ATOM 670 CG PHE A 46 -10.626 -9.366 -7.660 1.00 0.00 C ATOM 671 CD1 PHE A 46 -10.823 -10.568 -8.342 1.00 0.00 C ATOM 672 CD2 PHE A 46 -10.165 -9.428 -6.341 1.00 0.00 C ATOM 673 CE1 PHE A 46 -10.569 -11.781 -7.730 1.00 0.00 C ATOM 674 CE2 PHE A 46 -9.907 -10.643 -5.734 1.00 0.00 C ATOM 675 CZ PHE A 46 -10.109 -11.818 -6.430 1.00 0.00 C ATOM 0 H PHE A 46 -13.870 -8.992 -8.831 1.00 0.00 H new ATOM 0 HA PHE A 46 -12.829 -7.626 -7.492 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -10.442 -8.063 -9.353 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.325 -7.248 -7.806 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -11.179 -10.550 -9.362 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -10.008 -8.513 -5.789 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.731 -12.702 -8.271 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -9.548 -10.673 -4.716 1.00 0.00 H new ATOM 0 HZ PHE A 46 -9.907 -12.767 -5.956 1.00 0.00 H new ATOM 685 N PHE A 47 -11.567 -5.745 -9.925 1.00 0.00 N ATOM 686 CA PHE A 47 -11.245 -4.365 -10.349 1.00 0.00 C ATOM 687 C PHE A 47 -12.436 -3.656 -11.025 1.00 0.00 C ATOM 688 O PHE A 47 -12.502 -2.423 -11.037 1.00 0.00 O ATOM 689 CB PHE A 47 -10.030 -4.401 -11.324 1.00 0.00 C ATOM 690 CG PHE A 47 -8.803 -5.144 -10.772 1.00 0.00 C ATOM 691 CD1 PHE A 47 -7.864 -4.486 -9.979 1.00 0.00 C ATOM 692 CD2 PHE A 47 -8.608 -6.509 -11.029 1.00 0.00 C ATOM 693 CE1 PHE A 47 -6.765 -5.161 -9.471 1.00 0.00 C ATOM 694 CE2 PHE A 47 -7.510 -7.178 -10.521 1.00 0.00 C ATOM 695 CZ PHE A 47 -6.592 -6.505 -9.739 1.00 0.00 C ATOM 0 H PHE A 47 -11.057 -6.448 -10.460 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.003 -3.793 -9.453 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -10.339 -4.875 -12.255 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -9.743 -3.378 -11.567 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -7.994 -3.437 -9.758 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -9.326 -7.045 -11.632 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -6.043 -4.635 -8.864 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -7.370 -8.227 -10.736 1.00 0.00 H new ATOM 0 HZ PHE A 47 -5.738 -7.030 -9.337 1.00 0.00 H new ATOM 705 N CYS A 48 -13.361 -4.438 -11.603 1.00 0.00 N ATOM 706 CA CYS A 48 -14.525 -3.895 -12.351 1.00 0.00 C ATOM 707 C CYS A 48 -15.841 -4.558 -11.893 1.00 0.00 C ATOM 708 O CYS A 48 -16.922 -4.156 -12.341 1.00 0.00 O ATOM 709 CB CYS A 48 -14.340 -4.144 -13.854 1.00 0.00 C ATOM 710 SG CYS A 48 -14.608 -5.879 -14.303 1.00 0.00 S ATOM 0 H CYS A 48 -13.332 -5.457 -11.571 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.582 -2.825 -12.151 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.034 -3.515 -14.412 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -13.333 -3.846 -14.148 1.00 0.00 H new ATOM 0 HG CYS A 48 -13.608 -6.596 -13.882 1.00 0.00 H new ATOM 715 N LYS A 49 -15.723 -5.607 -11.031 1.00 0.00 N ATOM 716 CA LYS A 49 -16.862 -6.336 -10.426 1.00 0.00 C ATOM 717 C LYS A 49 -17.745 -7.100 -11.474 1.00 0.00 C ATOM 718 O LYS A 49 -18.822 -7.611 -11.140 1.00 0.00 O ATOM 719 CB LYS A 49 -17.697 -5.356 -9.532 1.00 0.00 C ATOM 720 CG LYS A 49 -18.777 -6.003 -8.641 1.00 0.00 C ATOM 721 CD LYS A 49 -19.611 -4.968 -7.863 1.00 0.00 C ATOM 722 CE LYS A 49 -20.785 -5.615 -7.109 1.00 0.00 C ATOM 723 NZ LYS A 49 -21.751 -6.276 -8.024 1.00 0.00 N ATOM 0 H LYS A 49 -14.817 -5.971 -10.736 1.00 0.00 H new ATOM 0 HA LYS A 49 -16.454 -7.124 -9.793 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.008 -4.805 -8.891 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -18.180 -4.626 -10.182 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -19.441 -6.604 -9.262 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.299 -6.682 -7.935 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -18.969 -4.446 -7.153 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -19.995 -4.219 -8.556 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -20.399 -6.349 -6.402 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -21.303 -4.853 -6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -22.629 -6.486 -7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -21.961 -5.644 -8.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -21.340 -7.161 -8.382 1.00 0.00 H new ATOM 737 N THR A 50 -17.264 -7.228 -12.732 1.00 0.00 N ATOM 738 CA THR A 50 -17.972 -7.994 -13.783 1.00 0.00 C ATOM 739 C THR A 50 -18.078 -9.486 -13.386 1.00 0.00 C ATOM 740 O THR A 50 -17.091 -10.068 -12.916 1.00 0.00 O ATOM 741 CB THR A 50 -17.253 -7.862 -15.168 1.00 0.00 C ATOM 742 OG1 THR A 50 -17.044 -6.477 -15.468 1.00 0.00 O ATOM 743 CG2 THR A 50 -18.052 -8.511 -16.320 1.00 0.00 C ATOM 0 H THR A 50 -16.387 -6.810 -13.044 1.00 0.00 H new ATOM 0 HA THR A 50 -18.974 -7.576 -13.878 1.00 0.00 H new ATOM 0 HB THR A 50 -16.303 -8.391 -15.087 1.00 0.00 H new ATOM 0 HG1 THR A 50 -16.139 -6.216 -15.197 1.00 0.00 H new ATOM 0 HG21 THR A 50 -17.506 -8.389 -17.255 1.00 0.00 H new ATOM 0 HG22 THR A 50 -18.188 -9.573 -16.115 1.00 0.00 H new ATOM 0 HG23 THR A 50 -19.026 -8.030 -16.403 1.00 0.00 H new ATOM 751 N THR A 51 -19.278 -10.071 -13.544 1.00 0.00 N ATOM 752 CA THR A 51 -19.532 -11.487 -13.223 1.00 0.00 C ATOM 753 C THR A 51 -18.641 -12.398 -14.084 1.00 0.00 C ATOM 754 O THR A 51 -18.695 -12.335 -15.320 1.00 0.00 O ATOM 755 CB THR A 51 -21.029 -11.861 -13.450 1.00 0.00 C ATOM 756 OG1 THR A 51 -21.861 -10.907 -12.778 1.00 0.00 O ATOM 757 CG2 THR A 51 -21.359 -13.284 -12.941 1.00 0.00 C ATOM 0 H THR A 51 -20.098 -9.577 -13.897 1.00 0.00 H new ATOM 0 HA THR A 51 -19.294 -11.634 -12.169 1.00 0.00 H new ATOM 0 HB THR A 51 -21.218 -11.845 -14.523 1.00 0.00 H new ATOM 0 HG1 THR A 51 -22.803 -11.137 -12.920 1.00 0.00 H new ATOM 0 HG21 THR A 51 -22.412 -13.499 -13.121 1.00 0.00 H new ATOM 0 HG22 THR A 51 -20.744 -14.012 -13.471 1.00 0.00 H new ATOM 0 HG23 THR A 51 -21.153 -13.345 -11.872 1.00 0.00 H new ATOM 765 N ILE A 52 -17.795 -13.197 -13.422 1.00 0.00 N ATOM 766 CA ILE A 52 -16.880 -14.114 -14.107 1.00 0.00 C ATOM 767 C ILE A 52 -17.641 -15.378 -14.544 1.00 0.00 C ATOM 768 O ILE A 52 -18.242 -16.061 -13.707 1.00 0.00 O ATOM 769 CB ILE A 52 -15.663 -14.522 -13.203 1.00 0.00 C ATOM 770 CG1 ILE A 52 -14.959 -13.263 -12.603 1.00 0.00 C ATOM 771 CG2 ILE A 52 -14.654 -15.382 -14.011 1.00 0.00 C ATOM 772 CD1 ILE A 52 -13.849 -13.578 -11.619 1.00 0.00 C ATOM 0 H ILE A 52 -17.727 -13.225 -12.405 1.00 0.00 H new ATOM 0 HA ILE A 52 -16.485 -13.591 -14.978 1.00 0.00 H new ATOM 0 HB ILE A 52 -16.042 -15.118 -12.373 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -14.548 -12.668 -13.418 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -15.707 -12.646 -12.104 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -13.816 -15.657 -13.371 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -15.150 -16.285 -14.368 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -14.287 -14.809 -14.862 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -13.414 -12.649 -11.251 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -14.255 -14.145 -10.781 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -13.078 -14.167 -12.116 1.00 0.00 H new ATOM 784 N VAL A 53 -17.618 -15.660 -15.855 1.00 0.00 N ATOM 785 CA VAL A 53 -18.217 -16.874 -16.428 1.00 0.00 C ATOM 786 C VAL A 53 -17.241 -18.060 -16.262 1.00 0.00 C ATOM 787 O VAL A 53 -17.668 -19.183 -15.958 1.00 0.00 O ATOM 788 CB VAL A 53 -18.595 -16.662 -17.942 1.00 0.00 C ATOM 789 CG1 VAL A 53 -19.308 -17.905 -18.540 1.00 0.00 C ATOM 790 CG2 VAL A 53 -19.457 -15.381 -18.115 1.00 0.00 C ATOM 0 H VAL A 53 -17.183 -15.052 -16.549 1.00 0.00 H new ATOM 0 HA VAL A 53 -19.140 -17.097 -15.892 1.00 0.00 H new ATOM 0 HB VAL A 53 -17.668 -16.529 -18.499 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -19.551 -17.717 -19.586 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -18.649 -18.771 -18.471 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -20.225 -18.101 -17.984 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -19.708 -15.251 -19.168 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -20.373 -15.477 -17.532 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -18.895 -14.514 -17.767 1.00 0.00 H new ATOM 800 N SER A 54 -15.924 -17.782 -16.439 1.00 0.00 N ATOM 801 CA SER A 54 -14.838 -18.771 -16.228 1.00 0.00 C ATOM 802 C SER A 54 -13.455 -18.073 -16.221 1.00 0.00 C ATOM 803 O SER A 54 -13.186 -17.168 -17.034 1.00 0.00 O ATOM 804 CB SER A 54 -14.895 -19.902 -17.294 1.00 0.00 C ATOM 805 OG SER A 54 -14.919 -19.379 -18.606 1.00 0.00 O ATOM 0 H SER A 54 -15.586 -16.865 -16.732 1.00 0.00 H new ATOM 0 HA SER A 54 -14.985 -19.233 -15.252 1.00 0.00 H new ATOM 0 HB2 SER A 54 -14.031 -20.556 -17.178 1.00 0.00 H new ATOM 0 HB3 SER A 54 -15.782 -20.514 -17.129 1.00 0.00 H new ATOM 0 HG SER A 54 -14.953 -20.116 -19.251 1.00 0.00 H new ATOM 811 N VAL A 55 -12.593 -18.482 -15.265 1.00 0.00 N ATOM 812 CA VAL A 55 -11.218 -17.967 -15.123 1.00 0.00 C ATOM 813 C VAL A 55 -10.242 -18.930 -15.817 1.00 0.00 C ATOM 814 O VAL A 55 -10.095 -20.077 -15.371 1.00 0.00 O ATOM 815 CB VAL A 55 -10.791 -17.828 -13.605 1.00 0.00 C ATOM 816 CG1 VAL A 55 -9.433 -17.108 -13.463 1.00 0.00 C ATOM 817 CG2 VAL A 55 -11.872 -17.128 -12.764 1.00 0.00 C ATOM 0 H VAL A 55 -12.836 -19.184 -14.566 1.00 0.00 H new ATOM 0 HA VAL A 55 -11.188 -16.978 -15.581 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.678 -18.840 -13.216 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.171 -17.030 -12.408 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.664 -17.675 -13.987 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.504 -16.109 -13.894 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.537 -17.054 -11.729 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.050 -16.128 -13.160 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.796 -17.705 -12.806 1.00 0.00 H new ATOM 827 N GLU A 56 -9.596 -18.484 -16.904 1.00 0.00 N ATOM 828 CA GLU A 56 -8.561 -19.281 -17.594 1.00 0.00 C ATOM 829 C GLU A 56 -7.195 -19.069 -16.920 1.00 0.00 C ATOM 830 O GLU A 56 -7.062 -18.240 -16.023 1.00 0.00 O ATOM 831 CB GLU A 56 -8.487 -18.902 -19.100 1.00 0.00 C ATOM 832 CG GLU A 56 -9.821 -19.005 -19.865 1.00 0.00 C ATOM 833 CD GLU A 56 -10.492 -20.383 -19.751 1.00 0.00 C ATOM 834 OE1 GLU A 56 -9.952 -21.363 -20.308 1.00 0.00 O ATOM 835 OE2 GLU A 56 -11.551 -20.494 -19.092 1.00 0.00 O ATOM 0 H GLU A 56 -9.770 -17.573 -17.328 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.830 -20.335 -17.522 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -8.115 -17.881 -19.184 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -7.756 -19.548 -19.586 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -10.505 -18.245 -19.489 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -9.645 -18.782 -20.917 1.00 0.00 H new ATOM 842 N ASP A 57 -6.189 -19.843 -17.347 1.00 0.00 N ATOM 843 CA ASP A 57 -4.793 -19.674 -16.887 1.00 0.00 C ATOM 844 C ASP A 57 -4.093 -18.644 -17.788 1.00 0.00 C ATOM 845 O ASP A 57 -4.251 -18.701 -19.014 1.00 0.00 O ATOM 846 CB ASP A 57 -4.029 -21.022 -16.945 1.00 0.00 C ATOM 847 CG ASP A 57 -4.712 -22.135 -16.139 1.00 0.00 C ATOM 848 OD1 ASP A 57 -5.559 -22.863 -16.707 1.00 0.00 O ATOM 849 OD2 ASP A 57 -4.428 -22.274 -14.930 1.00 0.00 O ATOM 0 H ASP A 57 -6.312 -20.602 -18.017 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.798 -19.327 -15.854 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.939 -21.337 -17.984 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.017 -20.876 -16.567 1.00 0.00 H new ATOM 854 N TRP A 58 -3.335 -17.704 -17.197 1.00 0.00 N ATOM 855 CA TRP A 58 -2.542 -16.721 -17.963 1.00 0.00 C ATOM 856 C TRP A 58 -1.048 -16.919 -17.645 1.00 0.00 C ATOM 857 O TRP A 58 -0.640 -16.824 -16.480 1.00 0.00 O ATOM 858 CB TRP A 58 -2.976 -15.267 -17.643 1.00 0.00 C ATOM 859 CG TRP A 58 -2.342 -14.250 -18.568 1.00 0.00 C ATOM 860 CD1 TRP A 58 -2.779 -13.890 -19.813 1.00 0.00 C ATOM 861 CD2 TRP A 58 -1.141 -13.492 -18.335 1.00 0.00 C ATOM 862 NE1 TRP A 58 -1.931 -12.960 -20.359 1.00 0.00 N ATOM 863 CE2 TRP A 58 -0.918 -12.705 -19.478 1.00 0.00 C ATOM 864 CE3 TRP A 58 -0.228 -13.408 -17.279 1.00 0.00 C ATOM 865 CZ2 TRP A 58 0.161 -11.841 -19.585 1.00 0.00 C ATOM 866 CZ3 TRP A 58 0.847 -12.550 -17.386 1.00 0.00 C ATOM 867 CH2 TRP A 58 1.033 -11.778 -18.537 1.00 0.00 C ATOM 0 H TRP A 58 -3.253 -17.603 -16.185 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.717 -16.885 -19.026 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -4.061 -15.192 -17.716 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -2.709 -15.031 -16.613 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -3.663 -14.281 -20.296 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -2.039 -12.528 -21.276 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.363 -14.007 -16.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.307 -11.238 -20.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.553 -12.474 -16.572 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.885 -11.117 -18.598 1.00 0.00 H new