USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 312 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 Single : A 9 THR OG1 : rot 162:sc= -0.88 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.73! C(o=-1.7!,f=-5.5!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0107 USER MOD Single : A 22 THR OG1 : rot -48:sc= 0.14 USER MOD Single : A 23 TYR OH : rot -177:sc= -3.38! USER MOD Single : A 25 ASN : amide:sc= -4.03! C(o=-4!,f=-12!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.321 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -26.5! C(o=-26!,f=-24!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -8.641 4.870 -2.361 1.00 0.00 N ATOM 52 CA ALA A 4 -9.352 4.704 -1.105 1.00 0.00 C ATOM 53 C ALA A 4 -9.552 3.228 -0.770 1.00 0.00 C ATOM 54 O ALA A 4 -9.088 2.752 0.268 1.00 0.00 O ATOM 55 CB ALA A 4 -10.686 5.424 -1.165 1.00 0.00 C ATOM 0 HA ALA A 4 -8.748 5.142 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.212 5.294 -0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.519 6.486 -1.344 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.287 5.010 -1.974 1.00 0.00 H new ATOM 61 N PRO A 5 -10.241 2.477 -1.646 1.00 0.00 N ATOM 62 CA PRO A 5 -10.493 1.047 -1.432 1.00 0.00 C ATOM 63 C PRO A 5 -9.200 0.258 -1.286 1.00 0.00 C ATOM 64 O PRO A 5 -8.108 0.819 -1.370 1.00 0.00 O ATOM 65 CB PRO A 5 -11.248 0.613 -2.693 1.00 0.00 C ATOM 66 CG PRO A 5 -11.801 1.873 -3.268 1.00 0.00 C ATOM 67 CD PRO A 5 -10.825 2.956 -2.910 1.00 0.00 C ATOM 0 HA PRO A 5 -11.050 0.865 -0.513 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.583 0.116 -3.399 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.043 -0.093 -2.453 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.914 1.792 -4.349 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.789 2.087 -2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.066 3.085 -3.681 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.320 3.919 -2.786 1.00 0.00 H new ATOM 75 N CYS A 6 -9.323 -1.046 -1.060 1.00 0.00 N ATOM 76 CA CYS A 6 -8.151 -1.894 -0.900 1.00 0.00 C ATOM 77 C CYS A 6 -8.520 -3.369 -0.881 1.00 0.00 C ATOM 78 O CYS A 6 -8.455 -4.018 0.164 1.00 0.00 O ATOM 79 CB CYS A 6 -7.421 -1.539 0.392 1.00 0.00 C ATOM 80 SG CYS A 6 -8.451 -1.699 1.886 1.00 0.00 S ATOM 0 H CYS A 6 -10.216 -1.534 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.500 -1.717 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.547 -2.183 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.055 -0.515 0.322 1.00 0.00 H new ATOM 85 N ILE A 7 -8.899 -3.902 -2.032 1.00 0.00 N ATOM 86 CA ILE A 7 -9.263 -5.303 -2.123 1.00 0.00 C ATOM 87 C ILE A 7 -8.711 -5.941 -3.389 1.00 0.00 C ATOM 88 O ILE A 7 -9.460 -6.288 -4.301 1.00 0.00 O ATOM 89 CB ILE A 7 -10.780 -5.492 -2.103 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.369 -4.958 -0.796 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.113 -6.966 -2.284 1.00 0.00 C ATOM 92 CD1 ILE A 7 -12.852 -4.667 -0.876 1.00 0.00 C ATOM 0 H ILE A 7 -8.962 -3.387 -2.910 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.827 -5.791 -1.251 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.222 -4.928 -2.925 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.192 -5.685 -0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.842 -4.046 -0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.195 -7.099 -2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.717 -7.314 -3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.666 -7.542 -1.474 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.202 -4.292 0.086 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.035 -3.917 -1.646 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.389 -5.582 -1.126 1.00 0.00 H new ATOM 104 N CYS A 8 -7.399 -6.103 -3.433 1.00 0.00 N ATOM 105 CA CYS A 8 -6.747 -6.713 -4.580 1.00 0.00 C ATOM 106 C CYS A 8 -6.731 -8.224 -4.425 1.00 0.00 C ATOM 107 O CYS A 8 -7.055 -8.967 -5.352 1.00 0.00 O ATOM 108 CB CYS A 8 -5.319 -6.188 -4.712 1.00 0.00 C ATOM 109 SG CYS A 8 -5.201 -4.582 -5.557 1.00 0.00 S ATOM 0 H CYS A 8 -6.764 -5.820 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.303 -6.454 -5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.882 -6.097 -3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.722 -6.919 -5.257 1.00 0.00 H new ATOM 114 N THR A 9 -6.347 -8.664 -3.237 1.00 0.00 N ATOM 115 CA THR A 9 -6.275 -10.080 -2.924 1.00 0.00 C ATOM 116 C THR A 9 -5.978 -10.294 -1.450 1.00 0.00 C ATOM 117 O THR A 9 -5.501 -9.390 -0.763 1.00 0.00 O ATOM 118 CB THR A 9 -5.185 -10.746 -3.758 1.00 0.00 C ATOM 119 OG1 THR A 9 -5.012 -12.099 -3.372 1.00 0.00 O ATOM 120 CG2 THR A 9 -3.841 -10.058 -3.646 1.00 0.00 C ATOM 0 H THR A 9 -6.078 -8.052 -2.467 1.00 0.00 H new ATOM 0 HA THR A 9 -7.241 -10.527 -3.158 1.00 0.00 H new ATOM 0 HB THR A 9 -5.526 -10.673 -4.791 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.538 -12.583 -4.080 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.111 -10.582 -4.263 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.931 -9.027 -3.987 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.512 -10.069 -2.607 1.00 0.00 H new ATOM 128 N MET A 10 -6.219 -11.507 -0.981 1.00 0.00 N ATOM 129 CA MET A 10 -5.931 -11.852 0.400 1.00 0.00 C ATOM 130 C MET A 10 -4.566 -12.525 0.458 1.00 0.00 C ATOM 131 O MET A 10 -4.257 -13.267 1.390 1.00 0.00 O ATOM 132 CB MET A 10 -7.012 -12.776 0.965 1.00 0.00 C ATOM 133 CG MET A 10 -8.152 -12.033 1.644 1.00 0.00 C ATOM 134 SD MET A 10 -9.273 -11.255 0.466 1.00 0.00 S ATOM 135 CE MET A 10 -10.855 -11.575 1.242 1.00 0.00 C ATOM 0 H MET A 10 -6.613 -12.267 -1.535 1.00 0.00 H new ATOM 0 HA MET A 10 -5.922 -10.948 1.008 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.417 -13.385 0.157 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.556 -13.459 1.682 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.713 -12.728 2.268 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.741 -11.271 2.306 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.652 -11.153 0.630 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.002 -12.651 1.338 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.875 -11.116 2.231 1.00 0.00 H new ATOM 145 N GLN A 11 -3.757 -12.254 -0.566 1.00 0.00 N ATOM 146 CA GLN A 11 -2.421 -12.819 -0.672 1.00 0.00 C ATOM 147 C GLN A 11 -1.400 -11.915 -0.003 1.00 0.00 C ATOM 148 O GLN A 11 -0.524 -11.364 -0.668 1.00 0.00 O ATOM 149 CB GLN A 11 -2.051 -13.009 -2.141 1.00 0.00 C ATOM 150 CG GLN A 11 -1.816 -14.459 -2.528 1.00 0.00 C ATOM 151 CD GLN A 11 -2.985 -15.355 -2.170 1.00 0.00 C ATOM 152 OE1 GLN A 11 -3.340 -15.495 -0.999 1.00 0.00 O ATOM 153 NE2 GLN A 11 -3.592 -15.967 -3.180 1.00 0.00 N ATOM 0 H GLN A 11 -4.012 -11.639 -1.339 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.416 -13.785 -0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.847 -12.600 -2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.151 -12.434 -2.357 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.632 -14.520 -3.601 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.918 -14.823 -2.029 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.264 -15.822 -4.135 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.386 -16.582 -3.001 1.00 0.00 H new ATOM 162 N TYR A 12 -1.536 -11.766 1.310 1.00 0.00 N ATOM 163 CA TYR A 12 -0.642 -10.924 2.106 1.00 0.00 C ATOM 164 C TYR A 12 0.693 -10.679 1.408 1.00 0.00 C ATOM 165 O TYR A 12 1.684 -11.356 1.681 1.00 0.00 O ATOM 166 CB TYR A 12 -0.399 -11.557 3.478 1.00 0.00 C ATOM 167 CG TYR A 12 0.115 -10.577 4.509 1.00 0.00 C ATOM 168 CD1 TYR A 12 -0.584 -9.411 4.795 1.00 0.00 C ATOM 169 CD2 TYR A 12 1.301 -10.815 5.191 1.00 0.00 C ATOM 170 CE1 TYR A 12 -0.117 -8.510 5.733 1.00 0.00 C ATOM 171 CE2 TYR A 12 1.775 -9.920 6.131 1.00 0.00 C ATOM 172 CZ TYR A 12 1.063 -8.770 6.398 1.00 0.00 C ATOM 173 OH TYR A 12 1.532 -7.873 7.332 1.00 0.00 O ATOM 0 H TYR A 12 -2.267 -12.224 1.855 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.134 -9.959 2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.330 -11.996 3.837 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.318 -12.371 3.372 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.508 -9.205 4.275 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.862 -11.714 4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.672 -7.608 5.944 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.699 -10.120 6.654 1.00 0.00 H new ATOM 0 HH TYR A 12 2.373 -8.204 7.710 1.00 0.00 H new ATOM 183 N ASP A 13 0.711 -9.685 0.525 1.00 0.00 N ATOM 184 CA ASP A 13 1.916 -9.312 -0.196 1.00 0.00 C ATOM 185 C ASP A 13 2.394 -7.971 0.327 1.00 0.00 C ATOM 186 O ASP A 13 2.267 -6.945 -0.342 1.00 0.00 O ATOM 187 CB ASP A 13 1.643 -9.226 -1.700 1.00 0.00 C ATOM 188 CG ASP A 13 2.496 -10.191 -2.499 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.698 -9.905 -2.686 1.00 0.00 O ATOM 190 OD2 ASP A 13 1.964 -11.231 -2.940 1.00 0.00 O ATOM 0 H ASP A 13 -0.106 -9.120 0.292 1.00 0.00 H new ATOM 0 HA ASP A 13 2.684 -10.070 -0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.590 -9.435 -1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.832 -8.209 -2.043 1.00 0.00 H new ATOM 195 N PRO A 14 2.929 -7.964 1.552 1.00 0.00 N ATOM 196 CA PRO A 14 3.408 -6.746 2.200 1.00 0.00 C ATOM 197 C PRO A 14 4.432 -5.999 1.357 1.00 0.00 C ATOM 198 O PRO A 14 5.626 -6.299 1.393 1.00 0.00 O ATOM 199 CB PRO A 14 4.026 -7.244 3.509 1.00 0.00 C ATOM 200 CG PRO A 14 4.208 -8.712 3.324 1.00 0.00 C ATOM 201 CD PRO A 14 3.098 -9.141 2.412 1.00 0.00 C ATOM 0 HA PRO A 14 2.603 -6.027 2.353 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.978 -6.751 3.707 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.375 -7.032 4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.182 -8.935 2.889 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.157 -9.237 4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.363 -10.029 1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.187 -9.377 2.962 1.00 0.00 H new ATOM 209 N VAL A 15 3.948 -5.019 0.605 1.00 0.00 N ATOM 210 CA VAL A 15 4.788 -4.211 -0.247 1.00 0.00 C ATOM 211 C VAL A 15 5.156 -2.916 0.441 1.00 0.00 C ATOM 212 O VAL A 15 4.300 -2.195 0.955 1.00 0.00 O ATOM 213 CB VAL A 15 4.080 -3.902 -1.575 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.453 -5.161 -2.156 1.00 0.00 C ATOM 215 CG2 VAL A 15 3.028 -2.819 -1.383 1.00 0.00 C ATOM 0 H VAL A 15 2.960 -4.768 0.574 1.00 0.00 H new ATOM 0 HA VAL A 15 5.697 -4.777 -0.453 1.00 0.00 H new ATOM 0 HB VAL A 15 4.825 -3.535 -2.281 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.957 -4.920 -3.096 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.229 -5.905 -2.336 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.723 -5.562 -1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.538 -2.615 -2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.287 -3.156 -0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.505 -1.909 -1.018 1.00 0.00 H new ATOM 225 N CYS A 16 6.440 -2.632 0.436 1.00 0.00 N ATOM 226 CA CYS A 16 6.964 -1.433 1.042 1.00 0.00 C ATOM 227 C CYS A 16 6.731 -0.239 0.136 1.00 0.00 C ATOM 228 O CYS A 16 7.204 -0.200 -1.000 1.00 0.00 O ATOM 229 CB CYS A 16 8.443 -1.621 1.335 1.00 0.00 C ATOM 230 SG CYS A 16 8.888 -1.384 3.087 1.00 0.00 S ATOM 0 H CYS A 16 7.149 -3.229 0.010 1.00 0.00 H new ATOM 0 HA CYS A 16 6.444 -1.242 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.739 -2.624 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.015 -0.920 0.727 1.00 0.00 H new ATOM 235 N GLY A 17 5.976 0.729 0.642 1.00 0.00 N ATOM 236 CA GLY A 17 5.671 1.898 -0.139 1.00 0.00 C ATOM 237 C GLY A 17 6.409 3.124 0.325 1.00 0.00 C ATOM 238 O GLY A 17 6.613 3.333 1.538 1.00 0.00 O ATOM 0 H GLY A 17 5.573 0.719 1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.918 1.705 -1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.599 2.088 -0.095 1.00 0.00 H new ATOM 242 N SER A 18 6.806 3.924 -0.664 1.00 0.00 N ATOM 243 CA SER A 18 7.530 5.157 -0.436 1.00 0.00 C ATOM 244 C SER A 18 6.872 5.952 0.664 1.00 0.00 C ATOM 245 O SER A 18 5.923 6.704 0.433 1.00 0.00 O ATOM 246 CB SER A 18 7.605 5.986 -1.720 1.00 0.00 C ATOM 247 OG SER A 18 7.790 7.360 -1.430 1.00 0.00 O ATOM 0 H SER A 18 6.629 3.726 -1.649 1.00 0.00 H new ATOM 0 HA SER A 18 8.546 4.908 -0.130 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.427 5.628 -2.340 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.690 5.853 -2.296 1.00 0.00 H new ATOM 0 HG SER A 18 7.836 7.868 -2.267 1.00 0.00 H new ATOM 253 N ASP A 19 7.391 5.748 1.859 1.00 0.00 N ATOM 254 CA ASP A 19 6.898 6.402 3.057 1.00 0.00 C ATOM 255 C ASP A 19 7.515 5.732 4.272 1.00 0.00 C ATOM 256 O ASP A 19 7.668 6.341 5.331 1.00 0.00 O ATOM 257 CB ASP A 19 5.373 6.317 3.127 1.00 0.00 C ATOM 258 CG ASP A 19 4.735 7.645 3.488 1.00 0.00 C ATOM 259 OD1 ASP A 19 4.698 7.977 4.691 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.274 8.352 2.567 1.00 0.00 O ATOM 0 H ASP A 19 8.175 5.117 2.028 1.00 0.00 H new ATOM 0 HA ASP A 19 7.177 7.455 3.034 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.986 5.981 2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.087 5.567 3.865 1.00 0.00 H new ATOM 265 N GLY A 20 7.863 4.460 4.098 1.00 0.00 N ATOM 266 CA GLY A 20 8.455 3.696 5.167 1.00 0.00 C ATOM 267 C GLY A 20 7.459 2.744 5.775 1.00 0.00 C ATOM 268 O GLY A 20 7.492 2.492 6.978 1.00 0.00 O ATOM 0 H GLY A 20 7.741 3.947 3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.310 3.137 4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.831 4.372 5.935 1.00 0.00 H new ATOM 272 N ILE A 21 6.550 2.222 4.950 1.00 0.00 N ATOM 273 CA ILE A 21 5.536 1.309 5.465 1.00 0.00 C ATOM 274 C ILE A 21 5.342 0.081 4.582 1.00 0.00 C ATOM 275 O ILE A 21 5.301 0.181 3.356 1.00 0.00 O ATOM 276 CB ILE A 21 4.186 2.027 5.630 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.296 3.135 6.680 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.097 1.035 6.008 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.648 2.629 8.062 1.00 0.00 C ATOM 0 H ILE A 21 6.496 2.410 3.949 1.00 0.00 H new ATOM 0 HA ILE A 21 5.900 0.971 6.435 1.00 0.00 H new ATOM 0 HB ILE A 21 3.917 2.482 4.677 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.053 3.852 6.361 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.349 3.672 6.729 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.149 1.561 6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.004 0.282 5.226 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.357 0.550 6.949 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.709 3.470 8.753 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.880 1.935 8.402 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.610 2.117 8.028 1.00 0.00 H new ATOM 291 N THR A 22 5.203 -1.077 5.227 1.00 0.00 N ATOM 292 CA THR A 22 4.988 -2.334 4.522 1.00 0.00 C ATOM 293 C THR A 22 3.498 -2.644 4.456 1.00 0.00 C ATOM 294 O THR A 22 2.904 -3.112 5.427 1.00 0.00 O ATOM 295 CB THR A 22 5.729 -3.477 5.216 1.00 0.00 C ATOM 296 OG1 THR A 22 7.016 -3.060 5.638 1.00 0.00 O ATOM 297 CG2 THR A 22 5.907 -4.693 4.334 1.00 0.00 C ATOM 0 H THR A 22 5.236 -1.167 6.242 1.00 0.00 H new ATOM 0 HA THR A 22 5.379 -2.234 3.510 1.00 0.00 H new ATOM 0 HB THR A 22 5.106 -3.751 6.067 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.468 -2.598 4.901 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.440 -5.468 4.885 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.930 -5.070 4.032 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.480 -4.419 3.448 1.00 0.00 H new ATOM 305 N TYR A 23 2.895 -2.352 3.312 1.00 0.00 N ATOM 306 CA TYR A 23 1.469 -2.564 3.111 1.00 0.00 C ATOM 307 C TYR A 23 1.156 -3.990 2.692 1.00 0.00 C ATOM 308 O TYR A 23 1.662 -4.476 1.689 1.00 0.00 O ATOM 309 CB TYR A 23 0.978 -1.580 2.068 1.00 0.00 C ATOM 310 CG TYR A 23 1.425 -0.177 2.384 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.784 0.569 3.364 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.510 0.389 1.730 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.211 1.843 3.678 1.00 0.00 C ATOM 314 CE2 TYR A 23 2.941 1.662 2.037 1.00 0.00 C ATOM 315 CZ TYR A 23 2.289 2.387 3.012 1.00 0.00 C ATOM 316 OH TYR A 23 2.719 3.656 3.326 1.00 0.00 O ATOM 0 H TYR A 23 3.377 -1.964 2.502 1.00 0.00 H new ATOM 0 HA TYR A 23 0.954 -2.399 4.057 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.352 -1.871 1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.110 -1.614 2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.061 0.146 3.888 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.025 -0.177 0.968 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.703 2.412 4.442 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.785 2.089 1.516 1.00 0.00 H new ATOM 0 HH TYR A 23 3.458 3.907 2.733 1.00 0.00 H new ATOM 326 N GLY A 24 0.297 -4.644 3.465 1.00 0.00 N ATOM 327 CA GLY A 24 -0.088 -6.008 3.173 1.00 0.00 C ATOM 328 C GLY A 24 -0.289 -6.242 1.697 1.00 0.00 C ATOM 329 O GLY A 24 -0.133 -7.358 1.218 1.00 0.00 O ATOM 0 H GLY A 24 -0.142 -4.248 4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.679 -6.687 3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.009 -6.245 3.705 1.00 0.00 H new ATOM 333 N ASN A 25 -0.631 -5.184 0.981 1.00 0.00 N ATOM 334 CA ASN A 25 -0.855 -5.274 -0.463 1.00 0.00 C ATOM 335 C ASN A 25 -0.958 -3.892 -1.102 1.00 0.00 C ATOM 336 O ASN A 25 -1.395 -2.937 -0.465 1.00 0.00 O ATOM 337 CB ASN A 25 -2.137 -6.058 -0.763 1.00 0.00 C ATOM 338 CG ASN A 25 -2.006 -7.537 -0.470 1.00 0.00 C ATOM 339 OD1 ASN A 25 -1.015 -8.169 -0.836 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.008 -8.097 0.194 1.00 0.00 N ATOM 0 H ASN A 25 -0.761 -4.250 1.370 1.00 0.00 H new ATOM 0 HA ASN A 25 0.003 -5.794 -0.888 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.955 -5.647 -0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.402 -5.923 -1.811 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.977 -9.091 0.421 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.810 -7.534 0.477 1.00 0.00 H new ATOM 347 N ALA A 26 -0.572 -3.801 -2.374 1.00 0.00 N ATOM 348 CA ALA A 26 -0.644 -2.539 -3.102 1.00 0.00 C ATOM 349 C ALA A 26 -2.030 -1.926 -2.947 1.00 0.00 C ATOM 350 O ALA A 26 -2.204 -0.711 -3.043 1.00 0.00 O ATOM 351 CB ALA A 26 -0.315 -2.752 -4.573 1.00 0.00 C ATOM 0 H ALA A 26 -0.208 -4.583 -2.918 1.00 0.00 H new ATOM 0 HA ALA A 26 0.091 -1.851 -2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.374 -1.800 -5.101 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.693 -3.157 -4.666 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.028 -3.452 -5.008 1.00 0.00 H new ATOM 357 N CYS A 27 -3.007 -2.786 -2.676 1.00 0.00 N ATOM 358 CA CYS A 27 -4.381 -2.356 -2.468 1.00 0.00 C ATOM 359 C CYS A 27 -4.520 -1.861 -1.049 1.00 0.00 C ATOM 360 O CYS A 27 -4.964 -0.742 -0.807 1.00 0.00 O ATOM 361 CB CYS A 27 -5.359 -3.492 -2.736 1.00 0.00 C ATOM 362 SG CYS A 27 -6.233 -3.344 -4.328 1.00 0.00 S ATOM 0 H CYS A 27 -2.868 -3.793 -2.595 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.617 -1.553 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.818 -4.438 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.092 -3.526 -1.930 1.00 0.00 H new ATOM 367 N MET A 28 -4.071 -2.676 -0.104 1.00 0.00 N ATOM 368 CA MET A 28 -4.086 -2.261 1.285 1.00 0.00 C ATOM 369 C MET A 28 -3.494 -0.873 1.316 1.00 0.00 C ATOM 370 O MET A 28 -3.933 0.012 2.049 1.00 0.00 O ATOM 371 CB MET A 28 -3.255 -3.213 2.123 1.00 0.00 C ATOM 372 CG MET A 28 -3.978 -4.504 2.447 1.00 0.00 C ATOM 373 SD MET A 28 -5.027 -5.081 1.098 1.00 0.00 S ATOM 374 CE MET A 28 -6.393 -5.788 2.016 1.00 0.00 C ATOM 0 H MET A 28 -3.699 -3.611 -0.272 1.00 0.00 H new ATOM 0 HA MET A 28 -5.096 -2.267 1.694 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.332 -3.444 1.592 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.973 -2.718 3.052 1.00 0.00 H new ATOM 0 HG2 MET A 28 -3.245 -5.275 2.685 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.589 -4.358 3.338 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.130 -6.189 1.320 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.025 -6.589 2.657 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.857 -5.016 2.630 1.00 0.00 H new ATOM 384 N LEU A 29 -2.522 -0.700 0.430 1.00 0.00 N ATOM 385 CA LEU A 29 -1.868 0.564 0.233 1.00 0.00 C ATOM 386 C LEU A 29 -2.903 1.596 -0.102 1.00 0.00 C ATOM 387 O LEU A 29 -3.008 2.632 0.544 1.00 0.00 O ATOM 388 CB LEU A 29 -0.884 0.450 -0.913 1.00 0.00 C ATOM 389 CG LEU A 29 0.542 0.812 -0.547 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.327 1.163 -1.793 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.540 1.983 0.416 1.00 0.00 C ATOM 0 H LEU A 29 -2.171 -1.445 -0.171 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.335 0.851 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.902 -0.572 -1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.214 1.097 -1.726 1.00 0.00 H new ATOM 0 HG LEU A 29 1.016 -0.044 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.350 1.421 -1.518 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.338 0.308 -2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.859 2.013 -2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.566 2.241 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.059 2.840 -0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.007 1.711 1.319 1.00 0.00 H new ATOM 403 N LEU A 30 -3.690 1.283 -1.111 1.00 0.00 N ATOM 404 CA LEU A 30 -4.753 2.165 -1.514 1.00 0.00 C ATOM 405 C LEU A 30 -5.546 2.553 -0.277 1.00 0.00 C ATOM 406 O LEU A 30 -6.015 3.688 -0.153 1.00 0.00 O ATOM 407 CB LEU A 30 -5.643 1.484 -2.557 1.00 0.00 C ATOM 408 CG LEU A 30 -5.193 1.683 -4.003 1.00 0.00 C ATOM 409 CD1 LEU A 30 -6.047 0.854 -4.949 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.249 3.155 -4.380 1.00 0.00 C ATOM 0 H LEU A 30 -3.610 0.428 -1.661 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.345 3.064 -1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.677 0.415 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.660 1.863 -2.451 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.161 1.345 -4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.710 1.010 -5.974 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.954 -0.201 -4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.090 1.159 -4.859 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.925 3.278 -5.413 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.271 3.519 -4.274 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.591 3.724 -3.723 1.00 0.00 H new ATOM 422 N CYS A 31 -5.650 1.616 0.673 1.00 0.00 N ATOM 423 CA CYS A 31 -6.346 1.901 1.918 1.00 0.00 C ATOM 424 C CYS A 31 -5.473 2.807 2.772 1.00 0.00 C ATOM 425 O CYS A 31 -5.963 3.654 3.520 1.00 0.00 O ATOM 426 CB CYS A 31 -6.667 0.609 2.671 1.00 0.00 C ATOM 427 SG CYS A 31 -8.433 0.168 2.677 1.00 0.00 S ATOM 0 H CYS A 31 -5.267 0.674 0.600 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.290 2.399 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.101 -0.209 2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.325 0.708 3.701 1.00 0.00 H new ATOM 432 N ALA A 32 -4.164 2.635 2.619 1.00 0.00 N ATOM 433 CA ALA A 32 -3.193 3.441 3.332 1.00 0.00 C ATOM 434 C ALA A 32 -3.266 4.875 2.844 1.00 0.00 C ATOM 435 O ALA A 32 -3.600 5.779 3.597 1.00 0.00 O ATOM 436 CB ALA A 32 -1.792 2.881 3.141 1.00 0.00 C ATOM 0 H ALA A 32 -3.753 1.936 2.000 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.423 3.417 4.397 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.076 3.499 3.683 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.753 1.861 3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.541 2.882 2.080 1.00 0.00 H new ATOM 442 N SER A 33 -2.981 5.072 1.567 1.00 0.00 N ATOM 443 CA SER A 33 -3.041 6.401 0.982 1.00 0.00 C ATOM 444 C SER A 33 -4.301 7.112 1.448 1.00 0.00 C ATOM 445 O SER A 33 -4.328 8.336 1.579 1.00 0.00 O ATOM 446 CB SER A 33 -3.023 6.318 -0.545 1.00 0.00 C ATOM 447 OG SER A 33 -1.748 6.660 -1.061 1.00 0.00 O ATOM 0 H SER A 33 -2.707 4.333 0.919 1.00 0.00 H new ATOM 0 HA SER A 33 -2.167 6.965 1.308 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.287 5.309 -0.860 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.777 6.988 -0.957 1.00 0.00 H new ATOM 0 HG SER A 33 -1.763 6.597 -2.039 1.00 0.00 H new ATOM 453 N ALA A 34 -5.349 6.329 1.694 1.00 0.00 N ATOM 454 CA ALA A 34 -6.623 6.882 2.142 1.00 0.00 C ATOM 455 C ALA A 34 -6.609 7.237 3.630 1.00 0.00 C ATOM 456 O ALA A 34 -7.376 8.093 4.070 1.00 0.00 O ATOM 457 CB ALA A 34 -7.751 5.906 1.846 1.00 0.00 C ATOM 0 H ALA A 34 -5.341 5.314 1.591 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.788 7.807 1.590 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.697 6.329 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.800 5.721 0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.566 4.967 2.368 1.00 0.00 H new ATOM 463 N ARG A 35 -5.751 6.576 4.408 1.00 0.00 N ATOM 464 CA ARG A 35 -5.684 6.843 5.848 1.00 0.00 C ATOM 465 C ARG A 35 -4.254 6.774 6.388 1.00 0.00 C ATOM 466 O ARG A 35 -4.030 6.283 7.495 1.00 0.00 O ATOM 467 CB ARG A 35 -6.565 5.847 6.605 1.00 0.00 C ATOM 468 CG ARG A 35 -5.867 4.533 6.921 1.00 0.00 C ATOM 469 CD ARG A 35 -6.642 3.341 6.383 1.00 0.00 C ATOM 470 NE ARG A 35 -7.806 3.027 7.208 1.00 0.00 N ATOM 471 CZ ARG A 35 -8.304 1.801 7.351 1.00 0.00 C ATOM 472 NH1 ARG A 35 -7.749 0.776 6.717 1.00 0.00 N ATOM 473 NH2 ARG A 35 -9.360 1.602 8.128 1.00 0.00 N ATOM 0 H ARG A 35 -5.102 5.863 4.074 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.046 7.859 6.004 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.898 6.305 7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.457 5.642 6.014 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.866 4.540 6.491 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.749 4.434 8.000 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.966 3.550 5.363 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.985 2.472 6.337 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.264 3.792 7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.938 0.926 6.117 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.134 -0.162 6.829 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.790 2.388 8.615 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.742 0.663 8.238 1.00 0.00 H new ATOM 487 N SER A 36 -3.291 7.257 5.613 1.00 0.00 N ATOM 488 CA SER A 36 -1.897 7.234 6.032 1.00 0.00 C ATOM 489 C SER A 36 -1.412 8.633 6.400 1.00 0.00 C ATOM 490 O SER A 36 -1.331 8.980 7.579 1.00 0.00 O ATOM 491 CB SER A 36 -1.027 6.633 4.927 1.00 0.00 C ATOM 492 OG SER A 36 0.239 6.241 5.428 1.00 0.00 O ATOM 0 H SER A 36 -3.450 7.668 4.693 1.00 0.00 H new ATOM 0 HA SER A 36 -1.815 6.610 6.922 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.532 5.771 4.492 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.895 7.362 4.128 1.00 0.00 H new ATOM 0 HG SER A 36 0.774 5.859 4.702 1.00 0.00 H new ATOM 498 N ASP A 37 -1.094 9.432 5.391 1.00 0.00 N ATOM 499 CA ASP A 37 -0.623 10.793 5.615 1.00 0.00 C ATOM 500 C ASP A 37 -0.311 11.485 4.293 1.00 0.00 C ATOM 501 O ASP A 37 -0.763 12.603 4.042 1.00 0.00 O ATOM 502 CB ASP A 37 0.617 10.788 6.511 1.00 0.00 C ATOM 503 CG ASP A 37 0.798 12.097 7.255 1.00 0.00 C ATOM 504 OD1 ASP A 37 -0.193 12.594 7.832 1.00 0.00 O ATOM 505 OD2 ASP A 37 1.930 12.625 7.260 1.00 0.00 O ATOM 0 H ASP A 37 -1.153 9.162 4.409 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.417 11.348 6.115 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.539 9.972 7.230 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.501 10.594 5.903 1.00 0.00 H new ATOM 510 N THR A 38 0.466 10.812 3.453 1.00 0.00 N ATOM 511 CA THR A 38 0.846 11.359 2.157 1.00 0.00 C ATOM 512 C THR A 38 0.725 10.306 1.061 1.00 0.00 C ATOM 513 O THR A 38 0.575 9.116 1.340 1.00 0.00 O ATOM 514 CB THR A 38 2.277 11.892 2.204 1.00 0.00 C ATOM 515 OG1 THR A 38 2.966 11.392 3.338 1.00 0.00 O ATOM 516 CG2 THR A 38 2.352 13.404 2.250 1.00 0.00 C ATOM 0 H THR A 38 0.846 9.885 3.647 1.00 0.00 H new ATOM 0 HA THR A 38 0.165 12.178 1.927 1.00 0.00 H new ATOM 0 HB THR A 38 2.741 11.549 1.279 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.880 11.745 3.347 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.396 13.716 2.282 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.876 13.819 1.361 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.838 13.767 3.140 1.00 0.00 H new ATOM 524 N PRO A 39 0.794 10.737 -0.207 1.00 0.00 N ATOM 525 CA PRO A 39 0.697 9.835 -1.359 1.00 0.00 C ATOM 526 C PRO A 39 1.871 8.865 -1.432 1.00 0.00 C ATOM 527 O PRO A 39 2.886 9.146 -2.070 1.00 0.00 O ATOM 528 CB PRO A 39 0.710 10.786 -2.562 1.00 0.00 C ATOM 529 CG PRO A 39 1.364 12.027 -2.061 1.00 0.00 C ATOM 530 CD PRO A 39 0.977 12.139 -0.613 1.00 0.00 C ATOM 0 HA PRO A 39 -0.191 9.205 -1.310 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.263 10.358 -3.398 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.300 10.988 -2.917 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.447 11.971 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.030 12.899 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.752 12.631 -0.025 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.063 12.719 -0.484 1.00 0.00 H new ATOM 538 N ILE A 40 1.726 7.719 -0.775 1.00 0.00 N ATOM 539 CA ILE A 40 2.767 6.703 -0.762 1.00 0.00 C ATOM 540 C ILE A 40 3.048 6.190 -2.172 1.00 0.00 C ATOM 541 O ILE A 40 2.175 6.228 -3.039 1.00 0.00 O ATOM 542 CB ILE A 40 2.352 5.523 0.128 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.036 4.928 -0.394 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.225 5.980 1.578 1.00 0.00 C ATOM 545 CD1 ILE A 40 -0.093 4.919 0.617 1.00 0.00 C ATOM 0 H ILE A 40 0.892 7.472 -0.242 1.00 0.00 H new ATOM 0 HA ILE A 40 3.672 7.162 -0.364 1.00 0.00 H new ATOM 0 HB ILE A 40 3.116 4.746 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.718 5.494 -1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.220 3.906 -0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.930 5.136 2.201 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.184 6.368 1.922 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.470 6.763 1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.983 4.482 0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.200 4.328 1.485 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.309 5.940 0.930 1.00 0.00 H new ATOM 557 N GLU A 41 4.269 5.711 -2.397 1.00 0.00 N ATOM 558 CA GLU A 41 4.647 5.194 -3.715 1.00 0.00 C ATOM 559 C GLU A 41 5.517 3.944 -3.597 1.00 0.00 C ATOM 560 O GLU A 41 6.704 4.038 -3.288 1.00 0.00 O ATOM 561 CB GLU A 41 5.388 6.267 -4.514 1.00 0.00 C ATOM 562 CG GLU A 41 4.491 7.044 -5.466 1.00 0.00 C ATOM 563 CD GLU A 41 5.274 7.934 -6.410 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.266 8.548 -5.964 1.00 0.00 O ATOM 565 OE2 GLU A 41 4.895 8.017 -7.598 1.00 0.00 O ATOM 0 H GLU A 41 5.008 5.669 -1.695 1.00 0.00 H new ATOM 0 HA GLU A 41 3.730 4.922 -4.238 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.859 6.964 -3.821 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.188 5.796 -5.085 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.891 6.343 -6.047 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.797 7.655 -4.888 1.00 0.00 H new ATOM 572 N LEU A 42 4.915 2.778 -3.842 1.00 0.00 N ATOM 573 CA LEU A 42 5.628 1.500 -3.762 1.00 0.00 C ATOM 574 C LEU A 42 7.112 1.660 -4.057 1.00 0.00 C ATOM 575 O LEU A 42 7.515 2.518 -4.843 1.00 0.00 O ATOM 576 CB LEU A 42 5.038 0.489 -4.739 1.00 0.00 C ATOM 577 CG LEU A 42 4.374 -0.734 -4.106 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.396 -1.573 -3.358 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.252 -0.309 -3.177 1.00 0.00 C ATOM 0 H LEU A 42 3.932 2.692 -4.098 1.00 0.00 H new ATOM 0 HA LEU A 42 5.511 1.139 -2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.302 0.999 -5.360 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.832 0.146 -5.402 1.00 0.00 H new ATOM 0 HG LEU A 42 3.949 -1.344 -4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.903 -2.438 -2.915 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.167 -1.910 -4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.853 -0.973 -2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.791 -1.192 -2.735 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.655 0.324 -2.386 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.504 0.247 -3.741 1.00 0.00 H new ATOM 591 N VAL A 43 7.916 0.816 -3.432 1.00 0.00 N ATOM 592 CA VAL A 43 9.360 0.848 -3.634 1.00 0.00 C ATOM 593 C VAL A 43 9.945 -0.563 -3.667 1.00 0.00 C ATOM 594 O VAL A 43 10.814 -0.865 -4.485 1.00 0.00 O ATOM 595 CB VAL A 43 10.061 1.690 -2.552 1.00 0.00 C ATOM 596 CG1 VAL A 43 9.851 1.088 -1.173 1.00 0.00 C ATOM 597 CG2 VAL A 43 11.541 1.834 -2.870 1.00 0.00 C ATOM 0 H VAL A 43 7.596 0.100 -2.780 1.00 0.00 H new ATOM 0 HA VAL A 43 9.539 1.318 -4.601 1.00 0.00 H new ATOM 0 HB VAL A 43 9.616 2.685 -2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.356 1.702 -0.427 1.00 0.00 H new ATOM 0 HG12 VAL A 43 8.785 1.051 -0.951 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.261 0.078 -1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.023 2.432 -2.096 1.00 0.00 H new ATOM 0 HG22 VAL A 43 12.003 0.847 -2.907 1.00 0.00 H new ATOM 0 HG23 VAL A 43 11.660 2.326 -3.835 1.00 0.00 H new ATOM 607 N HIS A 44 9.443 -1.432 -2.795 1.00 0.00 N ATOM 608 CA HIS A 44 9.891 -2.822 -2.744 1.00 0.00 C ATOM 609 C HIS A 44 8.775 -3.713 -2.229 1.00 0.00 C ATOM 610 O HIS A 44 8.298 -3.526 -1.117 1.00 0.00 O ATOM 611 CB HIS A 44 11.132 -2.988 -1.864 1.00 0.00 C ATOM 612 CG HIS A 44 11.536 -1.748 -1.140 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.324 -0.772 -1.706 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.267 -1.332 0.118 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.524 0.191 -0.828 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.892 -0.121 0.288 1.00 0.00 N ATOM 0 H HIS A 44 8.723 -1.198 -2.111 1.00 0.00 H new ATOM 0 HA HIS A 44 10.157 -3.117 -3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.944 -3.777 -1.135 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.963 -3.320 -2.486 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.672 -1.855 0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.107 1.085 -0.994 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.871 0.444 1.137 1.00 0.00 H new ATOM 625 N LYS A 45 8.358 -4.673 -3.049 1.00 0.00 N ATOM 626 CA LYS A 45 7.285 -5.589 -2.674 1.00 0.00 C ATOM 627 C LYS A 45 7.734 -6.541 -1.569 1.00 0.00 C ATOM 628 O LYS A 45 7.875 -7.745 -1.786 1.00 0.00 O ATOM 629 CB LYS A 45 6.813 -6.382 -3.894 1.00 0.00 C ATOM 630 CG LYS A 45 7.891 -7.255 -4.516 1.00 0.00 C ATOM 631 CD LYS A 45 7.445 -7.810 -5.859 1.00 0.00 C ATOM 632 CE LYS A 45 8.349 -8.938 -6.329 1.00 0.00 C ATOM 633 NZ LYS A 45 7.574 -10.162 -6.677 1.00 0.00 N ATOM 0 H LYS A 45 8.747 -4.837 -3.978 1.00 0.00 H new ATOM 0 HA LYS A 45 6.454 -4.995 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 45 5.972 -7.012 -3.603 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.444 -5.686 -4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.804 -6.673 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.130 -8.077 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.420 -8.173 -5.780 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.444 -7.011 -6.601 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.918 -8.609 -7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.070 -9.175 -5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.226 -10.908 -6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.051 -10.491 -5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.903 -9.943 -7.441 1.00 0.00 H new ATOM 647 N GLY A 46 7.956 -5.986 -0.384 1.00 0.00 N ATOM 648 CA GLY A 46 8.384 -6.772 0.750 1.00 0.00 C ATOM 649 C GLY A 46 8.598 -5.895 1.961 1.00 0.00 C ATOM 650 O GLY A 46 8.253 -4.714 1.942 1.00 0.00 O ATOM 0 H GLY A 46 7.844 -4.991 -0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.636 -7.533 0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.308 -7.296 0.507 1.00 0.00 H new ATOM 654 N ARG A 47 9.170 -6.454 3.015 1.00 0.00 N ATOM 655 CA ARG A 47 9.418 -5.681 4.219 1.00 0.00 C ATOM 656 C ARG A 47 10.691 -4.868 4.076 1.00 0.00 C ATOM 657 O ARG A 47 11.609 -4.973 4.890 1.00 0.00 O ATOM 658 CB ARG A 47 9.500 -6.597 5.440 1.00 0.00 C ATOM 659 CG ARG A 47 8.302 -7.519 5.581 1.00 0.00 C ATOM 660 CD ARG A 47 8.491 -8.510 6.717 1.00 0.00 C ATOM 661 NE ARG A 47 9.283 -7.947 7.807 1.00 0.00 N ATOM 662 CZ ARG A 47 8.763 -7.234 8.801 1.00 0.00 C ATOM 663 NH1 ARG A 47 7.457 -7.006 8.843 1.00 0.00 N ATOM 664 NH2 ARG A 47 9.549 -6.752 9.754 1.00 0.00 N ATOM 0 H ARG A 47 9.468 -7.428 3.061 1.00 0.00 H new ATOM 0 HA ARG A 47 8.585 -4.993 4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.407 -7.198 5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.587 -5.986 6.339 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.405 -6.926 5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.146 -8.060 4.648 1.00 0.00 H new ATOM 0 HD2 ARG A 47 7.516 -8.816 7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.981 -9.407 6.338 1.00 0.00 H new ATOM 0 HE ARG A 47 10.290 -8.110 7.806 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.851 -7.378 8.112 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.059 -6.459 9.606 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.553 -6.928 9.725 1.00 0.00 H new ATOM 0 HH22 ARG A 47 9.149 -6.205 10.516 1.00 0.00 H new ATOM 678 N CYS A 48 10.731 -4.042 3.037 1.00 0.00 N ATOM 679 CA CYS A 48 11.880 -3.195 2.785 1.00 0.00 C ATOM 680 C CYS A 48 13.182 -3.950 3.034 1.00 0.00 C ATOM 681 O CYS A 48 14.203 -3.289 3.317 1.00 0.00 O ATOM 682 CB CYS A 48 11.802 -1.966 3.683 1.00 0.00 C ATOM 683 SG CYS A 48 10.768 -0.621 3.022 1.00 0.00 S ATOM 684 OXT CYS A 48 13.168 -5.194 2.945 1.00 0.00 O ATOM 0 H CYS A 48 9.977 -3.944 2.357 1.00 0.00 H new ATOM 0 HA CYS A 48 11.869 -2.887 1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.411 -2.265 4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.810 -1.586 3.848 1.00 0.00 H new