USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=18 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 -119:sc= 0.207 USER MOD Set 1.2: A 28 HIS : no HD1:sc= -0.615 X(o=-1.3,f=-0.92) USER MOD Set 1.3: A 45 CYS SG : rot -29:sc= -3.49! USER MOD Set 1.4: A 48 CYS SG : rot -157:sc= 1.72 USER MOD Set 1.5: A 50 THR OG1 : rot 99:sc= 0.842 USER MOD Set 2.1: A 11 CYS SG : rot -131:sc= 0.137 USER MOD Set 2.2: A 14 CYS SG : rot 150:sc= 0.304 USER MOD Set 2.3: A 30 SER OG : rot 39:sc= -0.438 USER MOD Set 2.4: A 31 CYS SG : rot -46:sc= -0.546 USER MOD Set 2.5: A 34 CYS SG : rot 131:sc= 0.0135 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.251 USER MOD Single : A 24 GLN : amide:sc= -0.312 K(o=-0.31,f=-3.3!) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 0.234 (180deg=0.233) USER MOD Single : A 32 LYS NZ :NH3+ -171:sc=-0.00321 (180deg=-0.0806) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 38 HIS : no HE2:sc= -1.13 K(o=-1.1,f=-2.7) USER MOD Single : A 40 MET CE :methyl -166:sc= -0.0587 (180deg=-0.333) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 42 ASN : amide:sc= -0.409 X(o=-0.41,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -151:sc= -1.16 (180deg=-2.72!) 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 4.329 -8.858 -10.942 1.00 0.00 N ATOM 130 CA LEU A 10 3.575 -9.667 -9.974 1.00 0.00 C ATOM 131 C LEU A 10 2.122 -9.184 -9.833 1.00 0.00 C ATOM 132 O LEU A 10 1.747 -8.128 -10.357 1.00 0.00 O ATOM 133 CB LEU A 10 4.312 -9.658 -8.603 1.00 0.00 C ATOM 134 CG LEU A 10 5.816 -10.109 -8.654 1.00 0.00 C ATOM 135 CD1 LEU A 10 6.518 -9.939 -7.292 1.00 0.00 C ATOM 136 CD2 LEU A 10 5.988 -11.553 -9.181 1.00 0.00 C ATOM 0 HA LEU A 10 3.526 -10.691 -10.343 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.264 -8.651 -8.189 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.776 -10.312 -7.915 1.00 0.00 H new ATOM 0 HG LEU A 10 6.301 -9.443 -9.368 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.555 -10.263 -7.374 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.488 -8.891 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.008 -10.543 -6.542 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.047 -11.812 -9.195 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.454 -12.244 -8.529 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.584 -11.622 -10.191 1.00 0.00 H new ATOM 148 N CYS A 11 1.316 -10.002 -9.136 1.00 0.00 N ATOM 149 CA CYS A 11 -0.095 -9.705 -8.830 1.00 0.00 C ATOM 150 C CYS A 11 -0.184 -8.416 -7.975 1.00 0.00 C ATOM 151 O CYS A 11 0.358 -8.395 -6.875 1.00 0.00 O ATOM 152 CB CYS A 11 -0.714 -10.907 -8.072 1.00 0.00 C ATOM 153 SG CYS A 11 -2.450 -10.682 -7.571 1.00 0.00 S ATOM 0 H CYS A 11 1.629 -10.899 -8.764 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.650 -9.544 -9.754 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.645 -11.792 -8.705 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.116 -11.104 -7.182 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.586 -11.007 -6.320 1.00 0.00 H new ATOM 158 N PRO A 12 -0.870 -7.321 -8.458 1.00 0.00 N ATOM 159 CA PRO A 12 -0.920 -6.001 -7.739 1.00 0.00 C ATOM 160 C PRO A 12 -1.779 -6.032 -6.449 1.00 0.00 C ATOM 161 O PRO A 12 -1.886 -5.031 -5.733 1.00 0.00 O ATOM 162 CB PRO A 12 -1.533 -5.060 -8.812 1.00 0.00 C ATOM 163 CG PRO A 12 -2.402 -5.967 -9.634 1.00 0.00 C ATOM 164 CD PRO A 12 -1.641 -7.271 -9.734 1.00 0.00 C ATOM 0 HA PRO A 12 0.060 -5.689 -7.379 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.112 -4.258 -8.355 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.760 -4.589 -9.419 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.373 -6.114 -9.162 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.588 -5.544 -10.621 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.314 -8.123 -9.830 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.982 -7.286 -10.602 1.00 0.00 H new ATOM 172 N ILE A 13 -2.409 -7.185 -6.195 1.00 0.00 N ATOM 173 CA ILE A 13 -3.227 -7.439 -4.997 1.00 0.00 C ATOM 174 C ILE A 13 -2.359 -8.070 -3.866 1.00 0.00 C ATOM 175 O ILE A 13 -2.692 -7.972 -2.681 1.00 0.00 O ATOM 176 CB ILE A 13 -4.405 -8.423 -5.387 1.00 0.00 C ATOM 177 CG1 ILE A 13 -5.223 -7.843 -6.603 1.00 0.00 C ATOM 178 CG2 ILE A 13 -5.337 -8.742 -4.178 1.00 0.00 C ATOM 179 CD1 ILE A 13 -6.309 -8.757 -7.151 1.00 0.00 C ATOM 0 H ILE A 13 -2.365 -7.985 -6.827 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.633 -6.497 -4.628 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.956 -9.369 -5.688 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.683 -6.904 -6.295 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.527 -7.609 -7.409 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.128 -9.420 -4.498 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.756 -9.211 -3.384 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.780 -7.818 -3.806 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.812 -8.266 -7.984 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.861 -9.688 -7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.034 -8.972 -6.366 1.00 0.00 H new ATOM 191 N CYS A 14 -1.234 -8.702 -4.253 1.00 0.00 N ATOM 192 CA CYS A 14 -0.447 -9.587 -3.356 1.00 0.00 C ATOM 193 C CYS A 14 1.026 -9.150 -3.259 1.00 0.00 C ATOM 194 O CYS A 14 1.572 -9.024 -2.162 1.00 0.00 O ATOM 195 CB CYS A 14 -0.545 -11.041 -3.868 1.00 0.00 C ATOM 196 SG CYS A 14 -2.233 -11.702 -3.854 1.00 0.00 S ATOM 0 H CYS A 14 -0.842 -8.618 -5.191 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.866 -9.516 -2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.154 -11.087 -4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.091 -11.678 -3.253 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.364 -12.578 -4.806 1.00 0.00 H new ATOM 201 N TYR A 15 1.653 -8.969 -4.432 1.00 0.00 N ATOM 202 CA TYR A 15 3.071 -8.539 -4.603 1.00 0.00 C ATOM 203 C TYR A 15 4.101 -9.632 -4.220 1.00 0.00 C ATOM 204 O TYR A 15 5.288 -9.450 -4.463 1.00 0.00 O ATOM 205 CB TYR A 15 3.403 -7.218 -3.847 1.00 0.00 C ATOM 206 CG TYR A 15 2.541 -6.003 -4.229 1.00 0.00 C ATOM 207 CD1 TYR A 15 2.832 -5.222 -5.352 1.00 0.00 C ATOM 208 CD2 TYR A 15 1.454 -5.618 -3.440 1.00 0.00 C ATOM 209 CE1 TYR A 15 2.069 -4.113 -5.666 1.00 0.00 C ATOM 210 CE2 TYR A 15 0.701 -4.510 -3.748 1.00 0.00 C ATOM 211 CZ TYR A 15 1.010 -3.761 -4.859 1.00 0.00 C ATOM 212 OH TYR A 15 0.259 -2.646 -5.147 1.00 0.00 O ATOM 0 H TYR A 15 1.181 -9.120 -5.324 1.00 0.00 H new ATOM 0 HA TYR A 15 3.163 -8.355 -5.673 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.296 -7.395 -2.777 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.449 -6.970 -4.026 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.666 -5.490 -5.984 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.200 -6.204 -2.569 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.302 -3.525 -6.541 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.131 -4.229 -3.119 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.448 -2.546 -4.476 1.00 0.00 H new ATOM 222 N ALA A 16 3.666 -10.756 -3.617 1.00 0.00 N ATOM 223 CA ALA A 16 4.575 -11.857 -3.237 1.00 0.00 C ATOM 224 C ALA A 16 4.523 -13.011 -4.258 1.00 0.00 C ATOM 225 O ALA A 16 5.391 -13.879 -4.242 1.00 0.00 O ATOM 226 CB ALA A 16 4.254 -12.346 -1.815 1.00 0.00 C ATOM 0 H ALA A 16 2.688 -10.926 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 16 5.596 -11.475 -3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.931 -13.157 -1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.378 -11.523 -1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.225 -12.705 -1.777 1.00 0.00 H new ATOM 232 N HIS A 17 3.500 -13.019 -5.145 1.00 0.00 N ATOM 233 CA HIS A 17 3.352 -14.040 -6.213 1.00 0.00 C ATOM 234 C HIS A 17 2.897 -13.362 -7.523 1.00 0.00 C ATOM 235 O HIS A 17 2.188 -12.342 -7.466 1.00 0.00 O ATOM 236 CB HIS A 17 2.338 -15.151 -5.798 1.00 0.00 C ATOM 237 CG HIS A 17 2.854 -16.094 -4.732 1.00 0.00 C ATOM 238 ND1 HIS A 17 3.527 -17.260 -5.021 1.00 0.00 N ATOM 239 CD2 HIS A 17 2.782 -16.043 -3.378 1.00 0.00 C ATOM 240 CE1 HIS A 17 3.852 -17.872 -3.907 1.00 0.00 C ATOM 241 NE2 HIS A 17 3.411 -17.157 -2.897 1.00 0.00 N ATOM 0 H HIS A 17 2.756 -12.321 -5.142 1.00 0.00 H new ATOM 0 HA HIS A 17 4.320 -14.515 -6.369 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.425 -14.678 -5.438 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.069 -15.731 -6.681 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.315 -15.267 -2.790 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.391 -18.805 -3.833 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.521 -17.395 -1.911 1.00 0.00 H new ATOM 250 N PRO A 18 3.296 -13.923 -8.723 1.00 0.00 N ATOM 251 CA PRO A 18 2.971 -13.335 -10.051 1.00 0.00 C ATOM 252 C PRO A 18 1.484 -13.406 -10.435 1.00 0.00 C ATOM 253 O PRO A 18 0.654 -13.973 -9.712 1.00 0.00 O ATOM 254 CB PRO A 18 3.846 -14.166 -11.035 1.00 0.00 C ATOM 255 CG PRO A 18 4.007 -15.486 -10.354 1.00 0.00 C ATOM 256 CD PRO A 18 4.122 -15.164 -8.880 1.00 0.00 C ATOM 0 HA PRO A 18 3.176 -12.265 -10.063 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.361 -14.275 -12.005 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.810 -13.689 -11.212 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.154 -16.136 -10.549 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.894 -16.008 -10.713 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.744 -15.978 -8.261 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.158 -14.995 -8.586 1.00 0.00 H new ATOM 264 N ILE A 19 1.169 -12.772 -11.575 1.00 0.00 N ATOM 265 CA ILE A 19 -0.120 -12.926 -12.259 1.00 0.00 C ATOM 266 C ILE A 19 -0.143 -14.322 -12.906 1.00 0.00 C ATOM 267 O ILE A 19 0.790 -14.670 -13.626 1.00 0.00 O ATOM 268 CB ILE A 19 -0.300 -11.820 -13.366 1.00 0.00 C ATOM 269 CG1 ILE A 19 -0.186 -10.374 -12.750 1.00 0.00 C ATOM 270 CG2 ILE A 19 -1.633 -12.001 -14.140 1.00 0.00 C ATOM 271 CD1 ILE A 19 -0.101 -9.246 -13.776 1.00 0.00 C ATOM 0 H ILE A 19 1.808 -12.134 -12.050 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.935 -12.817 -11.544 1.00 0.00 H new ATOM 0 HB ILE A 19 0.511 -11.939 -14.084 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.050 -10.198 -12.108 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.698 -10.334 -12.113 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.724 -11.221 -14.896 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.643 -12.978 -14.624 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.470 -11.932 -13.445 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.025 -8.289 -13.259 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.779 -9.390 -14.403 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.996 -9.252 -14.399 1.00 0.00 H new ATOM 283 N SER A 20 -1.193 -15.104 -12.638 1.00 0.00 N ATOM 284 CA SER A 20 -1.292 -16.505 -13.088 1.00 0.00 C ATOM 285 C SER A 20 -2.734 -16.868 -13.495 1.00 0.00 C ATOM 286 O SER A 20 -3.058 -18.046 -13.684 1.00 0.00 O ATOM 287 CB SER A 20 -0.771 -17.428 -11.963 1.00 0.00 C ATOM 288 OG SER A 20 -1.439 -17.200 -10.733 1.00 0.00 O ATOM 0 H SER A 20 -2.002 -14.788 -12.103 1.00 0.00 H new ATOM 0 HA SER A 20 -0.677 -16.641 -13.978 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.902 -18.469 -12.259 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.299 -17.267 -11.829 1.00 0.00 H new ATOM 0 HG SER A 20 -1.081 -17.804 -10.050 1.00 0.00 H new ATOM 294 N ALA A 21 -3.576 -15.841 -13.690 1.00 0.00 N ATOM 295 CA ALA A 21 -5.005 -16.009 -14.016 1.00 0.00 C ATOM 296 C ALA A 21 -5.527 -14.776 -14.767 1.00 0.00 C ATOM 297 O ALA A 21 -5.029 -13.663 -14.561 1.00 0.00 O ATOM 298 CB ALA A 21 -5.825 -16.261 -12.734 1.00 0.00 C ATOM 0 H ALA A 21 -3.285 -14.865 -13.626 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.117 -16.878 -14.665 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.877 -16.383 -12.993 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.465 -17.166 -12.244 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.713 -15.413 -12.058 1.00 0.00 H new ATOM 304 N VAL A 22 -6.517 -14.989 -15.651 1.00 0.00 N ATOM 305 CA VAL A 22 -7.201 -13.909 -16.391 1.00 0.00 C ATOM 306 C VAL A 22 -8.710 -14.240 -16.476 1.00 0.00 C ATOM 307 O VAL A 22 -9.098 -15.344 -16.876 1.00 0.00 O ATOM 308 CB VAL A 22 -6.548 -13.680 -17.817 1.00 0.00 C ATOM 309 CG1 VAL A 22 -6.531 -14.965 -18.677 1.00 0.00 C ATOM 310 CG2 VAL A 22 -7.216 -12.496 -18.570 1.00 0.00 C ATOM 0 H VAL A 22 -6.869 -15.920 -15.875 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.083 -12.966 -15.857 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.506 -13.412 -17.640 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.073 -14.751 -19.643 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.956 -15.737 -18.166 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.552 -15.314 -18.829 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.742 -12.370 -19.543 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.277 -12.705 -18.708 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.099 -11.582 -17.988 1.00 0.00 H new ATOM 320 N PHE A 23 -9.550 -13.282 -16.042 1.00 0.00 N ATOM 321 CA PHE A 23 -11.006 -13.469 -15.895 1.00 0.00 C ATOM 322 C PHE A 23 -11.699 -13.155 -17.230 1.00 0.00 C ATOM 323 O PHE A 23 -11.828 -11.984 -17.622 1.00 0.00 O ATOM 324 CB PHE A 23 -11.562 -12.572 -14.748 1.00 0.00 C ATOM 325 CG PHE A 23 -10.694 -12.571 -13.484 1.00 0.00 C ATOM 326 CD1 PHE A 23 -10.340 -13.771 -12.866 1.00 0.00 C ATOM 327 CD2 PHE A 23 -10.228 -11.382 -12.929 1.00 0.00 C ATOM 328 CE1 PHE A 23 -9.550 -13.773 -11.738 1.00 0.00 C ATOM 329 CE2 PHE A 23 -9.441 -11.386 -11.801 1.00 0.00 C ATOM 330 CZ PHE A 23 -9.100 -12.586 -11.204 1.00 0.00 C ATOM 0 H PHE A 23 -9.234 -12.348 -15.781 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.211 -14.506 -15.629 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.656 -11.549 -15.113 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.565 -12.911 -14.488 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.689 -14.707 -13.276 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.489 -10.442 -13.392 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.282 -14.709 -11.270 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.090 -10.454 -11.382 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.481 -12.592 -10.319 1.00 0.00 H new ATOM 340 N GLN A 24 -12.118 -14.214 -17.921 1.00 0.00 N ATOM 341 CA GLN A 24 -12.706 -14.137 -19.262 1.00 0.00 C ATOM 342 C GLN A 24 -14.255 -14.240 -19.159 1.00 0.00 C ATOM 343 O GLN A 24 -14.756 -14.984 -18.308 1.00 0.00 O ATOM 344 CB GLN A 24 -12.087 -15.269 -20.157 1.00 0.00 C ATOM 345 CG GLN A 24 -11.740 -14.839 -21.605 1.00 0.00 C ATOM 346 CD GLN A 24 -10.580 -13.824 -21.708 1.00 0.00 C ATOM 347 OE1 GLN A 24 -10.358 -12.980 -20.828 1.00 0.00 O ATOM 348 NE2 GLN A 24 -9.844 -13.873 -22.803 1.00 0.00 N ATOM 0 H GLN A 24 -12.058 -15.166 -17.561 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.478 -13.180 -19.730 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.181 -15.638 -19.676 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.788 -16.103 -20.199 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.483 -15.727 -22.183 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.628 -14.406 -22.065 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.040 -14.574 -23.518 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.080 -13.210 -22.934 1.00 0.00 H new ATOM 357 N PRO A 25 -15.056 -13.493 -20.001 1.00 0.00 N ATOM 358 CA PRO A 25 -14.587 -12.535 -21.014 1.00 0.00 C ATOM 359 C PRO A 25 -14.591 -11.077 -20.494 1.00 0.00 C ATOM 360 O PRO A 25 -15.601 -10.369 -20.566 1.00 0.00 O ATOM 361 CB PRO A 25 -15.611 -12.769 -22.156 1.00 0.00 C ATOM 362 CG PRO A 25 -16.892 -13.195 -21.467 1.00 0.00 C ATOM 363 CD PRO A 25 -16.529 -13.558 -20.033 1.00 0.00 C ATOM 0 HA PRO A 25 -13.551 -12.683 -21.319 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -15.762 -11.861 -22.740 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -15.262 -13.537 -22.846 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -17.626 -12.390 -21.487 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -17.340 -14.047 -21.979 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -16.973 -12.861 -19.322 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.889 -14.553 -19.772 1.00 0.00 H new ATOM 371 N CYS A 26 -13.465 -10.660 -19.901 1.00 0.00 N ATOM 372 CA CYS A 26 -13.262 -9.257 -19.477 1.00 0.00 C ATOM 373 C CYS A 26 -11.807 -8.792 -19.691 1.00 0.00 C ATOM 374 O CYS A 26 -11.578 -7.638 -20.079 1.00 0.00 O ATOM 375 CB CYS A 26 -13.666 -9.058 -18.012 1.00 0.00 C ATOM 376 SG CYS A 26 -13.410 -7.355 -17.441 1.00 0.00 S ATOM 0 H CYS A 26 -12.674 -11.272 -19.701 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.906 -8.643 -20.107 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.716 -9.324 -17.889 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.089 -9.738 -17.385 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.553 -7.349 -16.464 1.00 0.00 H new ATOM 381 N GLY A 27 -10.831 -9.678 -19.405 1.00 0.00 N ATOM 382 CA GLY A 27 -9.408 -9.391 -19.656 1.00 0.00 C ATOM 383 C GLY A 27 -8.619 -8.973 -18.411 1.00 0.00 C ATOM 384 O GLY A 27 -7.383 -8.989 -18.452 1.00 0.00 O ATOM 0 H GLY A 27 -11.005 -10.598 -19.000 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.941 -10.277 -20.087 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.335 -8.598 -20.401 1.00 0.00 H new ATOM 388 N HIS A 28 -9.326 -8.580 -17.312 1.00 0.00 N ATOM 389 CA HIS A 28 -8.672 -8.260 -16.013 1.00 0.00 C ATOM 390 C HIS A 28 -7.903 -9.487 -15.486 1.00 0.00 C ATOM 391 O HIS A 28 -8.430 -10.601 -15.488 1.00 0.00 O ATOM 392 CB HIS A 28 -9.696 -7.770 -14.935 1.00 0.00 C ATOM 393 CG HIS A 28 -10.070 -6.308 -15.030 1.00 0.00 C ATOM 394 ND1 HIS A 28 -11.367 -5.885 -14.878 1.00 0.00 N ATOM 395 CD2 HIS A 28 -9.268 -5.223 -15.177 1.00 0.00 C ATOM 396 CE1 HIS A 28 -11.319 -4.567 -14.936 1.00 0.00 C ATOM 397 NE2 HIS A 28 -10.072 -4.123 -15.116 1.00 0.00 N ATOM 0 H HIS A 28 -10.341 -8.479 -17.302 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.976 -7.442 -16.198 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.603 -8.368 -15.018 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -9.279 -7.960 -13.946 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.197 -5.229 -15.316 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -12.183 -3.925 -14.849 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.778 -3.149 -15.193 1.00 0.00 H new ATOM 405 N LYS A 29 -6.665 -9.256 -15.031 1.00 0.00 N ATOM 406 CA LYS A 29 -5.734 -10.315 -14.622 1.00 0.00 C ATOM 407 C LYS A 29 -5.396 -10.205 -13.130 1.00 0.00 C ATOM 408 O LYS A 29 -5.541 -9.137 -12.521 1.00 0.00 O ATOM 409 CB LYS A 29 -4.437 -10.233 -15.464 1.00 0.00 C ATOM 410 CG LYS A 29 -4.650 -10.388 -16.982 1.00 0.00 C ATOM 411 CD LYS A 29 -3.343 -10.306 -17.788 1.00 0.00 C ATOM 412 CE LYS A 29 -3.581 -10.299 -19.305 1.00 0.00 C ATOM 413 NZ LYS A 29 -2.321 -10.078 -20.048 1.00 0.00 N ATOM 0 H LYS A 29 -6.277 -8.317 -14.935 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.216 -11.277 -14.793 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.955 -9.274 -15.274 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.749 -11.008 -15.125 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.131 -11.346 -17.179 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.332 -9.611 -17.328 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.803 -9.403 -17.505 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.707 -11.152 -17.528 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.023 -11.247 -19.610 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.297 -9.517 -19.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.501 -10.163 -21.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.957 -9.127 -19.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.619 -10.789 -19.760 1.00 0.00 H new ATOM 427 N SER A 30 -4.909 -11.334 -12.588 1.00 0.00 N ATOM 428 CA SER A 30 -4.559 -11.515 -11.166 1.00 0.00 C ATOM 429 C SER A 30 -3.907 -12.904 -10.993 1.00 0.00 C ATOM 430 O SER A 30 -3.662 -13.598 -11.973 1.00 0.00 O ATOM 431 CB SER A 30 -5.826 -11.371 -10.280 1.00 0.00 C ATOM 432 OG SER A 30 -5.545 -11.520 -8.901 1.00 0.00 O ATOM 0 H SER A 30 -4.742 -12.173 -13.144 1.00 0.00 H new ATOM 0 HA SER A 30 -3.852 -10.748 -10.851 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.276 -10.393 -10.452 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.561 -12.117 -10.580 1.00 0.00 H new ATOM 0 HG SER A 30 -4.690 -11.089 -8.693 1.00 0.00 H new ATOM 438 N CYS A 31 -3.584 -13.296 -9.746 1.00 0.00 N ATOM 439 CA CYS A 31 -3.078 -14.649 -9.442 1.00 0.00 C ATOM 440 C CYS A 31 -4.271 -15.571 -9.138 1.00 0.00 C ATOM 441 O CYS A 31 -5.311 -15.088 -8.662 1.00 0.00 O ATOM 442 CB CYS A 31 -2.099 -14.622 -8.249 1.00 0.00 C ATOM 443 SG CYS A 31 -2.876 -14.363 -6.622 1.00 0.00 S ATOM 0 H CYS A 31 -3.665 -12.691 -8.928 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.531 -15.027 -10.306 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.550 -15.564 -8.227 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.368 -13.831 -8.416 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.740 -13.395 -6.703 1.00 0.00 H new ATOM 448 N LYS A 32 -4.129 -16.888 -9.413 1.00 0.00 N ATOM 449 CA LYS A 32 -5.223 -17.875 -9.199 1.00 0.00 C ATOM 450 C LYS A 32 -5.605 -18.011 -7.709 1.00 0.00 C ATOM 451 O LYS A 32 -6.741 -18.358 -7.393 1.00 0.00 O ATOM 452 CB LYS A 32 -4.885 -19.251 -9.866 1.00 0.00 C ATOM 453 CG LYS A 32 -3.533 -19.934 -9.479 1.00 0.00 C ATOM 454 CD LYS A 32 -3.558 -20.675 -8.119 1.00 0.00 C ATOM 455 CE LYS A 32 -2.251 -21.433 -7.823 1.00 0.00 C ATOM 456 NZ LYS A 32 -1.979 -22.517 -8.789 1.00 0.00 N ATOM 0 H LYS A 32 -3.270 -17.296 -9.783 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.112 -17.491 -9.699 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.691 -19.945 -9.629 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.892 -19.110 -10.947 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.261 -20.643 -10.261 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.751 -19.175 -9.451 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.742 -19.954 -7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.390 -21.379 -8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.419 -20.729 -7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.301 -21.853 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.175 -23.086 -8.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.819 -23.123 -8.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.751 -22.106 -9.717 1.00 0.00 H new ATOM 470 N ALA A 33 -4.649 -17.694 -6.813 1.00 0.00 N ATOM 471 CA ALA A 33 -4.881 -17.654 -5.347 1.00 0.00 C ATOM 472 C ALA A 33 -5.984 -16.647 -4.978 1.00 0.00 C ATOM 473 O ALA A 33 -6.823 -16.929 -4.123 1.00 0.00 O ATOM 474 CB ALA A 33 -3.582 -17.308 -4.593 1.00 0.00 C ATOM 0 H ALA A 33 -3.693 -17.458 -7.081 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.210 -18.648 -5.046 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.779 -17.285 -3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.825 -18.063 -4.807 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -3.222 -16.331 -4.917 1.00 0.00 H new ATOM 480 N CYS A 34 -5.947 -15.472 -5.652 1.00 0.00 N ATOM 481 CA CYS A 34 -6.934 -14.387 -5.475 1.00 0.00 C ATOM 482 C CYS A 34 -8.355 -14.886 -5.742 1.00 0.00 C ATOM 483 O CYS A 34 -9.223 -14.769 -4.877 1.00 0.00 O ATOM 484 CB CYS A 34 -6.621 -13.163 -6.396 1.00 0.00 C ATOM 485 SG CYS A 34 -5.545 -11.892 -5.664 1.00 0.00 S ATOM 0 H CYS A 34 -5.225 -15.252 -6.338 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.863 -14.061 -4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.154 -13.528 -7.311 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -7.563 -12.696 -6.684 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.586 -11.606 -6.493 1.00 0.00 H new ATOM 490 N ILE A 35 -8.576 -15.441 -6.948 1.00 0.00 N ATOM 491 CA ILE A 35 -9.926 -15.800 -7.414 1.00 0.00 C ATOM 492 C ILE A 35 -10.482 -16.991 -6.613 1.00 0.00 C ATOM 493 O ILE A 35 -11.644 -16.971 -6.250 1.00 0.00 O ATOM 494 CB ILE A 35 -9.991 -16.054 -8.972 1.00 0.00 C ATOM 495 CG1 ILE A 35 -11.458 -16.371 -9.448 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.991 -17.142 -9.432 1.00 0.00 C ATOM 497 CD1 ILE A 35 -12.470 -15.257 -9.186 1.00 0.00 C ATOM 0 H ILE A 35 -7.835 -15.650 -7.617 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.567 -14.939 -7.228 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.686 -15.126 -9.455 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -11.440 -16.583 -10.517 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -11.799 -17.278 -8.949 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.074 -17.280 -10.510 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.976 -16.832 -9.183 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -9.218 -18.081 -8.927 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -13.451 -15.565 -9.547 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.523 -15.058 -8.116 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.159 -14.352 -9.708 1.00 0.00 H new ATOM 509 N ASN A 36 -9.630 -17.977 -6.290 1.00 0.00 N ATOM 510 CA ASN A 36 -10.027 -19.140 -5.458 1.00 0.00 C ATOM 511 C ASN A 36 -10.444 -18.688 -4.034 1.00 0.00 C ATOM 512 O ASN A 36 -11.395 -19.228 -3.457 1.00 0.00 O ATOM 513 CB ASN A 36 -8.884 -20.193 -5.400 1.00 0.00 C ATOM 514 CG ASN A 36 -8.544 -20.813 -6.769 1.00 0.00 C ATOM 515 OD1 ASN A 36 -9.396 -20.928 -7.653 1.00 0.00 O ATOM 516 ND2 ASN A 36 -7.292 -21.227 -6.947 1.00 0.00 N ATOM 0 H ASN A 36 -8.656 -17.998 -6.591 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.893 -19.610 -5.924 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -7.989 -19.723 -4.991 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.169 -20.988 -4.711 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.016 -21.652 -7.832 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.608 -21.119 -6.198 1.00 0.00 H new ATOM 523 N GLN A 37 -9.732 -17.680 -3.496 1.00 0.00 N ATOM 524 CA GLN A 37 -10.060 -17.062 -2.188 1.00 0.00 C ATOM 525 C GLN A 37 -11.358 -16.223 -2.288 1.00 0.00 C ATOM 526 O GLN A 37 -12.146 -16.153 -1.335 1.00 0.00 O ATOM 527 CB GLN A 37 -8.878 -16.175 -1.719 1.00 0.00 C ATOM 528 CG GLN A 37 -9.049 -15.563 -0.313 1.00 0.00 C ATOM 529 CD GLN A 37 -7.855 -14.725 0.146 1.00 0.00 C ATOM 530 OE1 GLN A 37 -7.159 -14.102 -0.659 1.00 0.00 O ATOM 531 NE2 GLN A 37 -7.601 -14.706 1.447 1.00 0.00 N ATOM 0 H GLN A 37 -8.916 -17.269 -3.950 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.225 -17.854 -1.457 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.966 -16.772 -1.732 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.740 -15.367 -2.438 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -9.943 -14.939 -0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.214 -16.366 0.405 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.194 -15.231 2.090 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.813 -14.166 1.805 1.00 0.00 H new ATOM 540 N HIS A 38 -11.560 -15.601 -3.461 1.00 0.00 N ATOM 541 CA HIS A 38 -12.745 -14.772 -3.756 1.00 0.00 C ATOM 542 C HIS A 38 -13.989 -15.663 -3.882 1.00 0.00 C ATOM 543 O HIS A 38 -15.068 -15.263 -3.475 1.00 0.00 O ATOM 544 CB HIS A 38 -12.524 -13.960 -5.061 1.00 0.00 C ATOM 545 CG HIS A 38 -13.600 -12.947 -5.397 1.00 0.00 C ATOM 546 ND1 HIS A 38 -13.484 -11.625 -5.037 1.00 0.00 N ATOM 547 CD2 HIS A 38 -14.783 -13.112 -6.043 1.00 0.00 C ATOM 548 CE1 HIS A 38 -14.582 -11.025 -5.468 1.00 0.00 C ATOM 549 NE2 HIS A 38 -15.396 -11.885 -6.085 1.00 0.00 N ATOM 0 H HIS A 38 -10.902 -15.658 -4.238 1.00 0.00 H new ATOM 0 HA HIS A 38 -12.898 -14.070 -2.936 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.571 -13.437 -4.984 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.438 -14.660 -5.892 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -12.707 -11.193 -4.537 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -15.169 -14.036 -6.448 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.793 -9.974 -5.337 1.00 0.00 H new ATOM 557 N LEU A 39 -13.799 -16.884 -4.424 1.00 0.00 N ATOM 558 CA LEU A 39 -14.882 -17.872 -4.638 1.00 0.00 C ATOM 559 C LEU A 39 -15.354 -18.500 -3.312 1.00 0.00 C ATOM 560 O LEU A 39 -16.334 -19.248 -3.292 1.00 0.00 O ATOM 561 CB LEU A 39 -14.421 -18.959 -5.652 1.00 0.00 C ATOM 562 CG LEU A 39 -14.189 -18.452 -7.120 1.00 0.00 C ATOM 563 CD1 LEU A 39 -13.552 -19.537 -8.018 1.00 0.00 C ATOM 564 CD2 LEU A 39 -15.496 -17.900 -7.737 1.00 0.00 C ATOM 0 H LEU A 39 -12.884 -17.216 -4.728 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.741 -17.349 -5.059 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.494 -19.403 -5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -15.168 -19.753 -5.673 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.475 -17.630 -7.065 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -13.411 -19.140 -9.023 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -12.587 -19.831 -7.605 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -14.208 -20.406 -8.060 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -15.302 -17.557 -8.753 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.250 -18.687 -7.757 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -15.858 -17.066 -7.136 1.00 0.00 H new ATOM 576 N MET A 40 -14.634 -18.195 -2.211 1.00 0.00 N ATOM 577 CA MET A 40 -15.061 -18.537 -0.836 1.00 0.00 C ATOM 578 C MET A 40 -16.118 -17.537 -0.326 1.00 0.00 C ATOM 579 O MET A 40 -16.807 -17.810 0.657 1.00 0.00 O ATOM 580 CB MET A 40 -13.839 -18.558 0.127 1.00 0.00 C ATOM 581 CG MET A 40 -12.761 -19.580 -0.253 1.00 0.00 C ATOM 582 SD MET A 40 -13.387 -21.280 -0.296 1.00 0.00 S ATOM 583 CE MET A 40 -13.965 -21.520 1.387 1.00 0.00 C ATOM 0 H MET A 40 -13.740 -17.705 -2.250 1.00 0.00 H new ATOM 0 HA MET A 40 -15.507 -19.531 -0.860 1.00 0.00 H new ATOM 0 HB2 MET A 40 -13.391 -17.565 0.150 1.00 0.00 H new ATOM 0 HB3 MET A 40 -14.189 -18.773 1.137 1.00 0.00 H new ATOM 0 HG2 MET A 40 -12.352 -19.324 -1.230 1.00 0.00 H new ATOM 0 HG3 MET A 40 -11.940 -19.518 0.462 1.00 0.00 H new ATOM 0 HE1 MET A 40 -14.140 -22.581 1.564 1.00 0.00 H new ATOM 0 HE2 MET A 40 -13.212 -21.155 2.086 1.00 0.00 H new ATOM 0 HE3 MET A 40 -14.894 -20.970 1.534 1.00 0.00 H new ATOM 593 N ASN A 41 -16.218 -16.375 -0.999 1.00 0.00 N ATOM 594 CA ASN A 41 -17.159 -15.295 -0.639 1.00 0.00 C ATOM 595 C ASN A 41 -18.169 -15.079 -1.792 1.00 0.00 C ATOM 596 O ASN A 41 -19.332 -15.479 -1.696 1.00 0.00 O ATOM 597 CB ASN A 41 -16.369 -13.983 -0.340 1.00 0.00 C ATOM 598 CG ASN A 41 -15.304 -14.123 0.759 1.00 0.00 C ATOM 599 OD1 ASN A 41 -15.433 -14.936 1.676 1.00 0.00 O ATOM 600 ND2 ASN A 41 -14.252 -13.322 0.681 1.00 0.00 N ATOM 0 H ASN A 41 -15.644 -16.157 -1.814 1.00 0.00 H new ATOM 0 HA ASN A 41 -17.711 -15.575 0.258 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -15.886 -13.647 -1.257 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -17.075 -13.206 -0.048 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -13.522 -13.368 1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -14.172 -12.659 -0.090 1.00 0.00 H new ATOM 607 N ASN A 42 -17.693 -14.463 -2.895 1.00 0.00 N ATOM 608 CA ASN A 42 -18.516 -14.080 -4.073 1.00 0.00 C ATOM 609 C ASN A 42 -17.912 -14.679 -5.370 1.00 0.00 C ATOM 610 O ASN A 42 -17.075 -15.576 -5.312 1.00 0.00 O ATOM 611 CB ASN A 42 -18.615 -12.527 -4.149 1.00 0.00 C ATOM 612 CG ASN A 42 -19.368 -11.863 -2.975 1.00 0.00 C ATOM 613 OD1 ASN A 42 -19.045 -10.753 -2.575 1.00 0.00 O ATOM 614 ND2 ASN A 42 -20.394 -12.510 -2.445 1.00 0.00 N ATOM 0 H ASN A 42 -16.710 -14.212 -2.998 1.00 0.00 H new ATOM 0 HA ASN A 42 -19.523 -14.484 -3.967 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -17.607 -12.115 -4.194 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -19.112 -12.255 -5.080 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -20.931 -12.084 -1.690 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -20.648 -13.435 -2.792 1.00 0.00 H new ATOM 621 N LYS A 43 -18.382 -14.213 -6.539 1.00 0.00 N ATOM 622 CA LYS A 43 -17.882 -14.675 -7.849 1.00 0.00 C ATOM 623 C LYS A 43 -17.819 -13.489 -8.832 1.00 0.00 C ATOM 624 O LYS A 43 -18.736 -13.266 -9.633 1.00 0.00 O ATOM 625 CB LYS A 43 -18.773 -15.833 -8.377 1.00 0.00 C ATOM 626 CG LYS A 43 -18.267 -16.477 -9.681 1.00 0.00 C ATOM 627 CD LYS A 43 -19.106 -17.691 -10.107 1.00 0.00 C ATOM 628 CE LYS A 43 -18.543 -18.392 -11.351 1.00 0.00 C ATOM 629 NZ LYS A 43 -19.327 -19.586 -11.718 1.00 0.00 N ATOM 0 H LYS A 43 -19.116 -13.508 -6.605 1.00 0.00 H new ATOM 0 HA LYS A 43 -16.870 -15.066 -7.744 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.842 -16.603 -7.608 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.782 -15.454 -8.540 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -18.281 -15.733 -10.478 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -17.230 -16.785 -9.551 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -19.152 -18.403 -9.283 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -20.128 -17.369 -10.307 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -18.535 -17.693 -12.188 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -17.508 -18.681 -11.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -18.912 -20.028 -12.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -19.314 -20.265 -10.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -20.309 -19.308 -11.920 1.00 0.00 H new ATOM 643 N ASP A 44 -16.728 -12.701 -8.724 1.00 0.00 N ATOM 644 CA ASP A 44 -16.547 -11.443 -9.481 1.00 0.00 C ATOM 645 C ASP A 44 -15.126 -11.344 -10.044 1.00 0.00 C ATOM 646 O ASP A 44 -14.207 -12.054 -9.626 1.00 0.00 O ATOM 647 CB ASP A 44 -16.809 -10.200 -8.584 1.00 0.00 C ATOM 648 CG ASP A 44 -18.203 -10.187 -7.951 1.00 0.00 C ATOM 649 OD1 ASP A 44 -19.162 -9.752 -8.606 1.00 0.00 O ATOM 650 OD2 ASP A 44 -18.338 -10.660 -6.805 1.00 0.00 O ATOM 0 H ASP A 44 -15.945 -12.920 -8.108 1.00 0.00 H new ATOM 0 HA ASP A 44 -17.269 -11.458 -10.298 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -16.059 -10.168 -7.793 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -16.681 -9.297 -9.181 1.00 0.00 H new ATOM 655 N CYS A 45 -14.977 -10.390 -10.970 1.00 0.00 N ATOM 656 CA CYS A 45 -13.709 -10.063 -11.659 1.00 0.00 C ATOM 657 C CYS A 45 -12.964 -8.938 -10.916 1.00 0.00 C ATOM 658 O CYS A 45 -12.219 -8.153 -11.527 1.00 0.00 O ATOM 659 CB CYS A 45 -14.062 -9.660 -13.099 1.00 0.00 C ATOM 660 SG CYS A 45 -12.682 -9.130 -14.144 1.00 0.00 S ATOM 0 H CYS A 45 -15.754 -9.803 -11.274 1.00 0.00 H new ATOM 0 HA CYS A 45 -13.038 -10.922 -11.671 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -14.551 -10.506 -13.581 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.791 -8.851 -13.059 1.00 0.00 H new ATOM 0 HG CYS A 45 -11.760 -8.590 -13.404 1.00 0.00 H new ATOM 665 N PHE A 46 -13.179 -8.892 -9.576 1.00 0.00 N ATOM 666 CA PHE A 46 -12.467 -8.015 -8.632 1.00 0.00 C ATOM 667 C PHE A 46 -12.719 -6.523 -8.903 1.00 0.00 C ATOM 668 O PHE A 46 -13.643 -5.941 -8.342 1.00 0.00 O ATOM 669 CB PHE A 46 -10.938 -8.344 -8.593 1.00 0.00 C ATOM 670 CG PHE A 46 -10.613 -9.671 -7.931 1.00 0.00 C ATOM 671 CD1 PHE A 46 -10.983 -10.879 -8.523 1.00 0.00 C ATOM 672 CD2 PHE A 46 -9.960 -9.710 -6.704 1.00 0.00 C ATOM 673 CE1 PHE A 46 -10.705 -12.071 -7.911 1.00 0.00 C ATOM 674 CE2 PHE A 46 -9.687 -10.903 -6.094 1.00 0.00 C ATOM 675 CZ PHE A 46 -10.057 -12.081 -6.698 1.00 0.00 C ATOM 0 H PHE A 46 -13.873 -9.483 -9.118 1.00 0.00 H new ATOM 0 HA PHE A 46 -12.878 -8.220 -7.644 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -10.552 -8.353 -9.612 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.418 -7.547 -8.062 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -11.494 -10.873 -9.474 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.665 -8.787 -6.227 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.993 -13.001 -8.379 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -9.182 -10.920 -5.140 1.00 0.00 H new ATOM 0 HZ PHE A 46 -9.837 -13.022 -6.216 1.00 0.00 H new ATOM 685 N PHE A 47 -11.919 -5.955 -9.815 1.00 0.00 N ATOM 686 CA PHE A 47 -11.797 -4.506 -10.031 1.00 0.00 C ATOM 687 C PHE A 47 -13.126 -3.908 -10.528 1.00 0.00 C ATOM 688 O PHE A 47 -13.654 -2.961 -9.945 1.00 0.00 O ATOM 689 CB PHE A 47 -10.644 -4.247 -11.044 1.00 0.00 C ATOM 690 CG PHE A 47 -9.335 -4.969 -10.675 1.00 0.00 C ATOM 691 CD1 PHE A 47 -8.578 -4.558 -9.576 1.00 0.00 C ATOM 692 CD2 PHE A 47 -8.878 -6.070 -11.412 1.00 0.00 C ATOM 693 CE1 PHE A 47 -7.409 -5.221 -9.227 1.00 0.00 C ATOM 694 CE2 PHE A 47 -7.708 -6.728 -11.062 1.00 0.00 C ATOM 695 CZ PHE A 47 -6.974 -6.301 -9.971 1.00 0.00 C ATOM 0 H PHE A 47 -11.325 -6.502 -10.438 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.563 -4.014 -9.087 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -10.962 -4.570 -12.036 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.455 -3.175 -11.103 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -8.906 -3.713 -8.989 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -9.445 -6.411 -12.265 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -6.838 -4.892 -8.371 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -7.370 -7.574 -11.642 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.061 -6.811 -9.700 1.00 0.00 H new ATOM 705 N CYS A 48 -13.678 -4.512 -11.587 1.00 0.00 N ATOM 706 CA CYS A 48 -14.936 -4.049 -12.219 1.00 0.00 C ATOM 707 C CYS A 48 -16.169 -4.782 -11.636 1.00 0.00 C ATOM 708 O CYS A 48 -17.303 -4.364 -11.874 1.00 0.00 O ATOM 709 CB CYS A 48 -14.855 -4.297 -13.734 1.00 0.00 C ATOM 710 SG CYS A 48 -14.916 -6.061 -14.150 1.00 0.00 S ATOM 0 H CYS A 48 -13.273 -5.334 -12.035 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.054 -2.985 -12.014 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.678 -3.781 -14.228 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -13.931 -3.867 -14.121 1.00 0.00 H new ATOM 0 HG CYS A 48 -14.368 -6.252 -15.313 1.00 0.00 H new ATOM 715 N LYS A 49 -15.914 -5.869 -10.858 1.00 0.00 N ATOM 716 CA LYS A 49 -16.956 -6.760 -10.262 1.00 0.00 C ATOM 717 C LYS A 49 -17.844 -7.466 -11.328 1.00 0.00 C ATOM 718 O LYS A 49 -18.988 -7.826 -11.031 1.00 0.00 O ATOM 719 CB LYS A 49 -17.852 -6.029 -9.186 1.00 0.00 C ATOM 720 CG LYS A 49 -17.142 -5.617 -7.865 1.00 0.00 C ATOM 721 CD LYS A 49 -16.266 -4.327 -7.948 1.00 0.00 C ATOM 722 CE LYS A 49 -17.073 -3.007 -7.978 1.00 0.00 C ATOM 723 NZ LYS A 49 -17.891 -2.842 -9.206 1.00 0.00 N ATOM 0 H LYS A 49 -14.965 -6.158 -10.622 1.00 0.00 H new ATOM 0 HA LYS A 49 -16.391 -7.536 -9.746 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -18.273 -5.133 -9.642 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -18.688 -6.682 -8.936 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.900 -5.472 -7.095 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -16.511 -6.444 -7.539 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.590 -4.306 -7.093 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.646 -4.380 -8.843 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -17.727 -2.970 -7.107 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -16.384 -2.167 -7.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -18.000 -1.829 -9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -17.418 -3.313 -10.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.828 -3.268 -9.059 1.00 0.00 H new ATOM 737 N THR A 50 -17.301 -7.692 -12.544 1.00 0.00 N ATOM 738 CA THR A 50 -17.948 -8.537 -13.572 1.00 0.00 C ATOM 739 C THR A 50 -18.009 -9.994 -13.080 1.00 0.00 C ATOM 740 O THR A 50 -16.967 -10.588 -12.815 1.00 0.00 O ATOM 741 CB THR A 50 -17.155 -8.474 -14.924 1.00 0.00 C ATOM 742 OG1 THR A 50 -17.169 -7.138 -15.420 1.00 0.00 O ATOM 743 CG2 THR A 50 -17.700 -9.423 -16.011 1.00 0.00 C ATOM 0 H THR A 50 -16.408 -7.297 -12.839 1.00 0.00 H new ATOM 0 HA THR A 50 -18.957 -8.162 -13.742 1.00 0.00 H new ATOM 0 HB THR A 50 -16.140 -8.803 -14.701 1.00 0.00 H new ATOM 0 HG1 THR A 50 -16.327 -6.694 -15.187 1.00 0.00 H new ATOM 0 HG21 THR A 50 -17.100 -9.322 -16.916 1.00 0.00 H new ATOM 0 HG22 THR A 50 -17.649 -10.452 -15.655 1.00 0.00 H new ATOM 0 HG23 THR A 50 -18.736 -9.166 -16.232 1.00 0.00 H new ATOM 751 N THR A 51 -19.226 -10.542 -12.942 1.00 0.00 N ATOM 752 CA THR A 51 -19.443 -11.931 -12.497 1.00 0.00 C ATOM 753 C THR A 51 -18.687 -12.918 -13.414 1.00 0.00 C ATOM 754 O THR A 51 -18.788 -12.826 -14.646 1.00 0.00 O ATOM 755 CB THR A 51 -20.968 -12.278 -12.461 1.00 0.00 C ATOM 756 OG1 THR A 51 -21.641 -11.367 -11.572 1.00 0.00 O ATOM 757 CG2 THR A 51 -21.228 -13.745 -12.020 1.00 0.00 C ATOM 0 H THR A 51 -20.090 -10.035 -13.136 1.00 0.00 H new ATOM 0 HA THR A 51 -19.050 -12.025 -11.485 1.00 0.00 H new ATOM 0 HB THR A 51 -21.360 -12.175 -13.473 1.00 0.00 H new ATOM 0 HG1 THR A 51 -22.597 -11.580 -11.548 1.00 0.00 H new ATOM 0 HG21 THR A 51 -22.301 -13.937 -12.011 1.00 0.00 H new ATOM 0 HG22 THR A 51 -20.743 -14.426 -12.719 1.00 0.00 H new ATOM 0 HG23 THR A 51 -20.823 -13.902 -11.020 1.00 0.00 H new ATOM 765 N ILE A 52 -17.905 -13.825 -12.798 1.00 0.00 N ATOM 766 CA ILE A 52 -17.031 -14.760 -13.530 1.00 0.00 C ATOM 767 C ILE A 52 -17.851 -15.729 -14.411 1.00 0.00 C ATOM 768 O ILE A 52 -18.784 -16.383 -13.932 1.00 0.00 O ATOM 769 CB ILE A 52 -16.116 -15.585 -12.549 1.00 0.00 C ATOM 770 CG1 ILE A 52 -15.213 -14.645 -11.689 1.00 0.00 C ATOM 771 CG2 ILE A 52 -15.250 -16.622 -13.313 1.00 0.00 C ATOM 772 CD1 ILE A 52 -14.177 -13.851 -12.485 1.00 0.00 C ATOM 0 H ILE A 52 -17.862 -13.930 -11.784 1.00 0.00 H new ATOM 0 HA ILE A 52 -16.395 -14.154 -14.174 1.00 0.00 H new ATOM 0 HB ILE A 52 -16.778 -16.131 -11.876 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -15.851 -13.945 -11.149 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -14.695 -15.246 -10.942 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -14.632 -17.173 -12.604 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -15.900 -17.318 -13.844 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -14.610 -16.105 -14.028 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -13.597 -13.227 -11.806 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -13.510 -14.540 -13.003 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -14.684 -13.219 -13.214 1.00 0.00 H new ATOM 784 N VAL A 53 -17.504 -15.771 -15.705 1.00 0.00 N ATOM 785 CA VAL A 53 -18.006 -16.781 -16.649 1.00 0.00 C ATOM 786 C VAL A 53 -16.948 -17.896 -16.776 1.00 0.00 C ATOM 787 O VAL A 53 -17.280 -19.086 -16.775 1.00 0.00 O ATOM 788 CB VAL A 53 -18.307 -16.146 -18.056 1.00 0.00 C ATOM 789 CG1 VAL A 53 -18.840 -17.187 -19.066 1.00 0.00 C ATOM 790 CG2 VAL A 53 -19.290 -14.959 -17.920 1.00 0.00 C ATOM 0 H VAL A 53 -16.863 -15.101 -16.130 1.00 0.00 H new ATOM 0 HA VAL A 53 -18.943 -17.193 -16.273 1.00 0.00 H new ATOM 0 HB VAL A 53 -17.361 -15.774 -18.450 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -19.033 -16.701 -20.022 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -18.099 -17.974 -19.202 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -19.765 -17.621 -18.687 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -19.485 -14.534 -18.904 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -20.226 -15.309 -17.484 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -18.853 -14.196 -17.276 1.00 0.00 H new ATOM 800 N SER A 54 -15.669 -17.478 -16.872 1.00 0.00 N ATOM 801 CA SER A 54 -14.511 -18.385 -16.943 1.00 0.00 C ATOM 802 C SER A 54 -13.246 -17.681 -16.402 1.00 0.00 C ATOM 803 O SER A 54 -13.148 -16.450 -16.420 1.00 0.00 O ATOM 804 CB SER A 54 -14.293 -18.859 -18.403 1.00 0.00 C ATOM 805 OG SER A 54 -13.269 -19.836 -18.498 1.00 0.00 O ATOM 0 H SER A 54 -15.412 -16.491 -16.902 1.00 0.00 H new ATOM 0 HA SER A 54 -14.708 -19.259 -16.323 1.00 0.00 H new ATOM 0 HB2 SER A 54 -15.224 -19.271 -18.793 1.00 0.00 H new ATOM 0 HB3 SER A 54 -14.036 -18.003 -19.027 1.00 0.00 H new ATOM 0 HG SER A 54 -13.164 -20.110 -19.433 1.00 0.00 H new ATOM 811 N VAL A 55 -12.304 -18.477 -15.864 1.00 0.00 N ATOM 812 CA VAL A 55 -10.948 -18.016 -15.496 1.00 0.00 C ATOM 813 C VAL A 55 -9.935 -18.909 -16.220 1.00 0.00 C ATOM 814 O VAL A 55 -9.965 -20.139 -16.059 1.00 0.00 O ATOM 815 CB VAL A 55 -10.675 -18.078 -13.940 1.00 0.00 C ATOM 816 CG1 VAL A 55 -9.283 -17.490 -13.590 1.00 0.00 C ATOM 817 CG2 VAL A 55 -11.784 -17.374 -13.127 1.00 0.00 C ATOM 0 H VAL A 55 -12.461 -19.466 -15.670 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.855 -16.971 -15.790 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.683 -19.131 -13.660 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.124 -17.547 -12.513 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.508 -18.061 -14.101 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.237 -16.449 -13.909 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.554 -17.442 -12.064 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.840 -16.326 -13.420 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.741 -17.857 -13.323 1.00 0.00 H new ATOM 827 N GLU A 56 -9.057 -18.297 -17.025 1.00 0.00 N ATOM 828 CA GLU A 56 -8.024 -19.023 -17.778 1.00 0.00 C ATOM 829 C GLU A 56 -6.712 -19.077 -16.984 1.00 0.00 C ATOM 830 O GLU A 56 -6.423 -18.184 -16.171 1.00 0.00 O ATOM 831 CB GLU A 56 -7.772 -18.359 -19.153 1.00 0.00 C ATOM 832 CG GLU A 56 -9.036 -18.126 -20.011 1.00 0.00 C ATOM 833 CD GLU A 56 -8.689 -17.670 -21.431 1.00 0.00 C ATOM 834 OE1 GLU A 56 -8.473 -16.460 -21.647 1.00 0.00 O ATOM 835 OE2 GLU A 56 -8.591 -18.529 -22.331 1.00 0.00 O ATOM 0 H GLU A 56 -9.042 -17.288 -17.173 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.385 -20.039 -17.940 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -7.280 -17.400 -18.991 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -7.078 -18.982 -19.718 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -9.617 -19.047 -20.058 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -9.666 -17.376 -19.533 1.00 0.00 H new ATOM 842 N ASP A 57 -5.942 -20.146 -17.226 1.00 0.00 N ATOM 843 CA ASP A 57 -4.586 -20.314 -16.694 1.00 0.00 C ATOM 844 C ASP A 57 -3.630 -19.418 -17.500 1.00 0.00 C ATOM 845 O ASP A 57 -3.216 -19.777 -18.615 1.00 0.00 O ATOM 846 CB ASP A 57 -4.184 -21.814 -16.781 1.00 0.00 C ATOM 847 CG ASP A 57 -2.747 -22.101 -16.314 1.00 0.00 C ATOM 848 OD1 ASP A 57 -2.479 -21.963 -15.113 1.00 0.00 O ATOM 849 OD2 ASP A 57 -1.891 -22.496 -17.133 1.00 0.00 O ATOM 0 H ASP A 57 -6.249 -20.928 -17.805 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.536 -20.017 -15.646 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.876 -22.401 -16.177 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.295 -22.151 -17.812 1.00 0.00 H new ATOM 854 N TRP A 58 -3.359 -18.212 -16.969 1.00 0.00 N ATOM 855 CA TRP A 58 -2.503 -17.232 -17.645 1.00 0.00 C ATOM 856 C TRP A 58 -1.027 -17.523 -17.315 1.00 0.00 C ATOM 857 O TRP A 58 -0.622 -17.479 -16.149 1.00 0.00 O ATOM 858 CB TRP A 58 -2.889 -15.783 -17.244 1.00 0.00 C ATOM 859 CG TRP A 58 -2.243 -14.728 -18.118 1.00 0.00 C ATOM 860 CD1 TRP A 58 -2.689 -14.295 -19.335 1.00 0.00 C ATOM 861 CD2 TRP A 58 -1.033 -13.991 -17.856 1.00 0.00 C ATOM 862 NE1 TRP A 58 -1.839 -13.346 -19.844 1.00 0.00 N ATOM 863 CE2 TRP A 58 -0.812 -13.146 -18.961 1.00 0.00 C ATOM 864 CE3 TRP A 58 -0.113 -13.976 -16.804 1.00 0.00 C ATOM 865 CZ2 TRP A 58 0.281 -12.290 -19.038 1.00 0.00 C ATOM 866 CZ3 TRP A 58 0.969 -13.120 -16.878 1.00 0.00 C ATOM 867 CH2 TRP A 58 1.163 -12.293 -17.993 1.00 0.00 C ATOM 0 H TRP A 58 -3.724 -17.896 -16.070 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.648 -17.320 -18.722 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -3.972 -15.675 -17.297 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -2.602 -15.612 -16.207 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -3.583 -14.649 -19.826 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -1.954 -12.866 -20.737 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.245 -14.622 -15.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.428 -11.646 -19.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.677 -13.088 -16.063 1.00 0.00 H new ATOM 0 HH2 TRP A 58 2.026 -11.645 -18.027 1.00 0.00 H new