USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0341 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.589 (180deg=-0.901) USER MOD Single : A 20 THR OG1 : rot -160:sc= 0 USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.0248 USER MOD Single : A 25 THR OG1 : rot -62:sc= 1.14 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc=-0.00582 USER MOD Single : A 29 SER OG : rot -1:sc= 1.02 USER MOD Single : A 30 HIS : no HE2:sc= 0.521 K(o=0.52,f=-1.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -8.738 11.077 0.718 1.00 0.00 N ATOM 43 CA CYS A 4 -7.863 10.246 -0.102 1.00 0.00 C ATOM 44 C CYS A 4 -6.521 10.022 0.588 1.00 0.00 C ATOM 45 O CYS A 4 -5.717 10.945 0.719 1.00 0.00 O ATOM 46 CB CYS A 4 -7.642 10.896 -1.469 1.00 0.00 C ATOM 47 SG CYS A 4 -9.087 10.814 -2.575 1.00 0.00 S ATOM 0 HA CYS A 4 -8.347 9.279 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.369 11.941 -1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.796 10.411 -1.957 1.00 0.00 H new ATOM 52 N THR A 5 -6.285 8.789 1.024 1.00 0.00 N ATOM 53 CA THR A 5 -5.039 8.443 1.696 1.00 0.00 C ATOM 54 C THR A 5 -3.906 8.291 0.685 1.00 0.00 C ATOM 55 O THR A 5 -3.345 7.208 0.521 1.00 0.00 O ATOM 56 CB THR A 5 -5.208 7.150 2.496 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.504 7.077 3.063 1.00 0.00 O ATOM 58 CG2 THR A 5 -4.206 7.006 3.621 1.00 0.00 C ATOM 0 H THR A 5 -6.940 8.014 0.924 1.00 0.00 H new ATOM 0 HA THR A 5 -4.784 9.251 2.382 1.00 0.00 H new ATOM 0 HB THR A 5 -5.044 6.345 1.780 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.593 6.243 3.569 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.382 6.068 4.147 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.196 7.008 3.211 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.317 7.838 4.316 1.00 0.00 H new ATOM 66 N THR A 6 -3.577 9.387 0.008 1.00 0.00 N ATOM 67 CA THR A 6 -2.514 9.384 -0.994 1.00 0.00 C ATOM 68 C THR A 6 -1.244 8.736 -0.450 1.00 0.00 C ATOM 69 O THR A 6 -0.521 9.334 0.347 1.00 0.00 O ATOM 70 CB THR A 6 -2.216 10.812 -1.454 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.509 11.741 -0.426 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.002 11.221 -2.681 1.00 0.00 C ATOM 0 H THR A 6 -4.032 10.291 0.135 1.00 0.00 H new ATOM 0 HA THR A 6 -2.858 8.797 -1.846 1.00 0.00 H new ATOM 0 HB THR A 6 -1.155 10.821 -1.703 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.310 12.648 -0.739 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.744 12.244 -2.954 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.760 10.553 -3.507 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.069 11.161 -2.466 1.00 0.00 H new ATOM 80 N GLY A 7 -0.980 7.510 -0.889 1.00 0.00 N ATOM 81 CA GLY A 7 0.201 6.798 -0.439 1.00 0.00 C ATOM 82 C GLY A 7 0.609 5.693 -1.396 1.00 0.00 C ATOM 83 O GLY A 7 -0.122 5.386 -2.338 1.00 0.00 O ATOM 0 H GLY A 7 -1.564 6.996 -1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.026 7.502 -0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.011 6.371 0.546 1.00 0.00 H new ATOM 87 N PRO A 8 1.781 5.072 -1.180 1.00 0.00 N ATOM 88 CA PRO A 8 2.273 3.992 -2.041 1.00 0.00 C ATOM 89 C PRO A 8 1.239 2.887 -2.236 1.00 0.00 C ATOM 90 O PRO A 8 1.274 2.161 -3.230 1.00 0.00 O ATOM 91 CB PRO A 8 3.489 3.458 -1.282 1.00 0.00 C ATOM 92 CG PRO A 8 3.954 4.606 -0.455 1.00 0.00 C ATOM 93 CD PRO A 8 2.716 5.374 -0.080 1.00 0.00 C ATOM 0 HA PRO A 8 2.503 4.346 -3.046 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.223 2.604 -0.659 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.268 3.123 -1.967 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.482 4.259 0.433 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.648 5.234 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.320 5.053 0.884 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.914 6.443 -0.003 1.00 0.00 H new ATOM 101 N CYS A 9 0.322 2.763 -1.282 1.00 0.00 N ATOM 102 CA CYS A 9 -0.719 1.743 -1.350 1.00 0.00 C ATOM 103 C CYS A 9 -2.087 2.370 -1.607 1.00 0.00 C ATOM 104 O CYS A 9 -3.118 1.798 -1.251 1.00 0.00 O ATOM 105 CB CYS A 9 -0.752 0.935 -0.052 1.00 0.00 C ATOM 106 SG CYS A 9 -1.206 -0.815 -0.276 1.00 0.00 S ATOM 0 H CYS A 9 0.278 3.356 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.485 1.078 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.229 0.987 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.461 1.398 0.634 1.00 0.00 H new ATOM 111 N CYS A 10 -2.091 3.545 -2.229 1.00 0.00 N ATOM 112 CA CYS A 10 -3.334 4.245 -2.532 1.00 0.00 C ATOM 113 C CYS A 10 -3.305 4.820 -3.945 1.00 0.00 C ATOM 114 O CYS A 10 -2.746 5.891 -4.179 1.00 0.00 O ATOM 115 CB CYS A 10 -3.575 5.365 -1.517 1.00 0.00 C ATOM 116 SG CYS A 10 -5.146 5.218 -0.605 1.00 0.00 S ATOM 0 H CYS A 10 -1.248 4.032 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.151 3.526 -2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.752 5.376 -0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.558 6.322 -2.038 1.00 0.00 H new ATOM 121 N ARG A 11 -3.912 4.101 -4.884 1.00 0.00 N ATOM 122 CA ARG A 11 -3.958 4.541 -6.273 1.00 0.00 C ATOM 123 C ARG A 11 -5.377 4.934 -6.669 1.00 0.00 C ATOM 124 O ARG A 11 -6.324 4.179 -6.449 1.00 0.00 O ATOM 125 CB ARG A 11 -3.446 3.435 -7.198 1.00 0.00 C ATOM 126 CG ARG A 11 -3.117 3.919 -8.601 1.00 0.00 C ATOM 127 CD ARG A 11 -3.380 2.839 -9.638 1.00 0.00 C ATOM 128 NE ARG A 11 -2.638 1.613 -9.353 1.00 0.00 N ATOM 129 CZ ARG A 11 -2.428 0.649 -10.246 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.903 0.763 -11.480 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.742 -0.433 -9.904 1.00 0.00 N ATOM 0 H ARG A 11 -4.379 3.211 -4.708 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.315 5.415 -6.374 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.554 2.989 -6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.198 2.648 -7.261 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.715 4.801 -8.833 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.071 4.222 -8.647 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.447 2.618 -9.668 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.103 3.209 -10.625 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.259 1.489 -8.414 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.432 1.593 -11.748 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.739 0.021 -12.160 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.375 -0.526 -8.957 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.581 -1.172 -10.588 1.00 0.00 H new ATOM 145 N GLN A 12 -5.518 6.122 -7.253 1.00 0.00 N ATOM 146 CA GLN A 12 -6.825 6.617 -7.680 1.00 0.00 C ATOM 147 C GLN A 12 -7.752 6.839 -6.486 1.00 0.00 C ATOM 148 O GLN A 12 -8.962 6.997 -6.651 1.00 0.00 O ATOM 149 CB GLN A 12 -7.469 5.633 -8.653 1.00 0.00 C ATOM 150 CG GLN A 12 -7.276 6.004 -10.114 1.00 0.00 C ATOM 151 CD GLN A 12 -8.478 6.720 -10.698 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.565 7.947 -10.656 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.414 5.953 -11.245 1.00 0.00 N ATOM 0 H GLN A 12 -4.744 6.759 -7.441 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.672 7.574 -8.178 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.052 4.641 -8.481 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.536 5.572 -8.441 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.397 6.641 -10.210 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.080 5.101 -10.692 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.300 4.939 -11.257 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.247 6.377 -11.653 1.00 0.00 H new ATOM 162 N CYS A 13 -7.178 6.846 -5.288 1.00 0.00 N ATOM 163 CA CYS A 13 -7.947 7.045 -4.061 1.00 0.00 C ATOM 164 C CYS A 13 -8.755 5.798 -3.718 1.00 0.00 C ATOM 165 O CYS A 13 -9.923 5.887 -3.339 1.00 0.00 O ATOM 166 CB CYS A 13 -8.878 8.254 -4.192 1.00 0.00 C ATOM 167 SG CYS A 13 -9.560 8.840 -2.607 1.00 0.00 S ATOM 0 H CYS A 13 -6.178 6.716 -5.138 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.241 7.235 -3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.332 9.070 -4.665 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.702 7.995 -4.857 1.00 0.00 H new ATOM 172 N LYS A 14 -8.123 4.635 -3.848 1.00 0.00 N ATOM 173 CA LYS A 14 -8.780 3.371 -3.547 1.00 0.00 C ATOM 174 C LYS A 14 -7.821 2.433 -2.825 1.00 0.00 C ATOM 175 O LYS A 14 -6.856 1.946 -3.414 1.00 0.00 O ATOM 176 CB LYS A 14 -9.287 2.715 -4.832 1.00 0.00 C ATOM 177 CG LYS A 14 -10.689 3.149 -5.225 1.00 0.00 C ATOM 178 CD LYS A 14 -11.748 2.338 -4.495 1.00 0.00 C ATOM 179 CE LYS A 14 -13.017 3.147 -4.278 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.131 2.305 -3.761 1.00 0.00 N ATOM 0 H LYS A 14 -7.156 4.544 -4.160 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.631 3.572 -2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.601 2.951 -5.646 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.273 1.632 -4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.820 4.207 -5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.819 3.034 -6.301 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.981 1.441 -5.069 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.356 2.008 -3.533 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.816 3.955 -3.575 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.318 3.610 -5.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.978 2.894 -3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.340 1.549 -4.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.854 1.884 -2.851 1.00 0.00 H new ATOM 194 N LEU A 15 -8.090 2.187 -1.546 1.00 0.00 N ATOM 195 CA LEU A 15 -7.246 1.309 -0.740 1.00 0.00 C ATOM 196 C LEU A 15 -6.912 0.027 -1.495 1.00 0.00 C ATOM 197 O LEU A 15 -7.757 -0.856 -1.647 1.00 0.00 O ATOM 198 CB LEU A 15 -7.939 0.973 0.582 1.00 0.00 C ATOM 199 CG LEU A 15 -7.007 0.851 1.788 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.810 0.762 3.077 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.099 -0.359 1.637 1.00 0.00 C ATOM 0 H LEU A 15 -8.885 2.583 -1.045 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.315 1.836 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.681 1.743 0.792 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.479 0.034 0.463 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.384 1.744 1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.130 0.676 3.924 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.418 1.660 3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.459 -0.113 3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.442 -0.431 2.504 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.705 -1.262 1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.498 -0.252 0.734 1.00 0.00 H new ATOM 213 N LYS A 16 -5.674 -0.063 -1.972 1.00 0.00 N ATOM 214 CA LYS A 16 -5.222 -1.231 -2.721 1.00 0.00 C ATOM 215 C LYS A 16 -5.616 -2.528 -2.014 1.00 0.00 C ATOM 216 O LYS A 16 -5.723 -2.568 -0.788 1.00 0.00 O ATOM 217 CB LYS A 16 -3.705 -1.183 -2.912 1.00 0.00 C ATOM 218 CG LYS A 16 -3.265 -0.299 -4.069 1.00 0.00 C ATOM 219 CD LYS A 16 -3.422 -1.010 -5.403 1.00 0.00 C ATOM 220 CE LYS A 16 -3.454 -0.023 -6.559 1.00 0.00 C ATOM 221 NZ LYS A 16 -4.846 0.280 -6.993 1.00 0.00 N ATOM 0 H LYS A 16 -4.965 0.660 -1.853 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.708 -1.212 -3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.243 -0.822 -1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.336 -2.195 -3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.854 0.618 -4.072 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.224 -0.008 -3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.598 -1.710 -5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.341 -1.597 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.957 0.901 -6.261 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.892 -0.430 -7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.826 0.743 -7.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.390 -0.604 -7.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.295 0.913 -6.301 1.00 0.00 H new ATOM 235 N PRO A 17 -5.839 -3.608 -2.782 1.00 0.00 N ATOM 236 CA PRO A 17 -6.224 -4.908 -2.223 1.00 0.00 C ATOM 237 C PRO A 17 -5.265 -5.381 -1.136 1.00 0.00 C ATOM 238 O PRO A 17 -4.052 -5.198 -1.242 1.00 0.00 O ATOM 239 CB PRO A 17 -6.166 -5.848 -3.430 1.00 0.00 C ATOM 240 CG PRO A 17 -6.362 -4.963 -4.612 1.00 0.00 C ATOM 241 CD PRO A 17 -5.734 -3.646 -4.252 1.00 0.00 C ATOM 0 HA PRO A 17 -7.202 -4.868 -1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.210 -6.369 -3.480 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.942 -6.611 -3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.894 -5.389 -5.500 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.422 -4.841 -4.837 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.697 -3.592 -4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.260 -2.810 -4.714 1.00 0.00 H new ATOM 249 N ALA A 18 -5.816 -5.994 -0.093 1.00 0.00 N ATOM 250 CA ALA A 18 -5.009 -6.496 1.012 1.00 0.00 C ATOM 251 C ALA A 18 -4.008 -7.538 0.525 1.00 0.00 C ATOM 252 O ALA A 18 -4.270 -8.266 -0.432 1.00 0.00 O ATOM 253 CB ALA A 18 -5.904 -7.086 2.092 1.00 0.00 C ATOM 0 H ALA A 18 -6.818 -6.155 0.009 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.451 -5.661 1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.289 -7.457 2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.580 -6.316 2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.486 -7.908 1.674 1.00 0.00 H new ATOM 259 N GLY A 19 -2.859 -7.602 1.189 1.00 0.00 N ATOM 260 CA GLY A 19 -1.835 -8.556 0.807 1.00 0.00 C ATOM 261 C GLY A 19 -1.081 -8.140 -0.443 1.00 0.00 C ATOM 262 O GLY A 19 -0.292 -8.914 -0.984 1.00 0.00 O ATOM 0 H GLY A 19 -2.619 -7.011 1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.129 -8.673 1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.296 -9.530 0.641 1.00 0.00 H new ATOM 266 N THR A 20 -1.321 -6.914 -0.905 1.00 0.00 N ATOM 267 CA THR A 20 -0.655 -6.404 -2.097 1.00 0.00 C ATOM 268 C THR A 20 0.384 -5.350 -1.728 1.00 0.00 C ATOM 269 O THR A 20 0.043 -4.266 -1.255 1.00 0.00 O ATOM 270 CB THR A 20 -1.679 -5.810 -3.065 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.652 -6.776 -3.421 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.061 -5.288 -4.344 1.00 0.00 C ATOM 0 H THR A 20 -1.971 -6.258 -0.471 1.00 0.00 H new ATOM 0 HA THR A 20 -0.147 -7.236 -2.584 1.00 0.00 H new ATOM 0 HB THR A 20 -2.130 -4.974 -2.531 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.095 -6.504 -4.252 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.842 -4.881 -4.986 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.341 -4.505 -4.107 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.554 -6.102 -4.862 1.00 0.00 H new ATOM 280 N THR A 21 1.653 -5.677 -1.947 1.00 0.00 N ATOM 281 CA THR A 21 2.745 -4.760 -1.637 1.00 0.00 C ATOM 282 C THR A 21 2.571 -3.434 -2.370 1.00 0.00 C ATOM 283 O THR A 21 1.962 -3.378 -3.438 1.00 0.00 O ATOM 284 CB THR A 21 4.087 -5.390 -2.010 1.00 0.00 C ATOM 285 OG1 THR A 21 5.117 -4.417 -2.006 1.00 0.00 O ATOM 286 CG2 THR A 21 4.081 -6.046 -3.374 1.00 0.00 C ATOM 0 H THR A 21 1.951 -6.571 -2.338 1.00 0.00 H new ATOM 0 HA THR A 21 2.727 -4.564 -0.565 1.00 0.00 H new ATOM 0 HB THR A 21 4.265 -6.157 -1.256 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.930 -4.800 -2.397 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.063 -6.473 -3.577 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.330 -6.836 -3.394 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.845 -5.302 -4.135 1.00 0.00 H new ATOM 294 N CYS A 22 3.111 -2.368 -1.787 1.00 0.00 N ATOM 295 CA CYS A 22 3.016 -1.041 -2.383 1.00 0.00 C ATOM 296 C CYS A 22 4.298 -0.687 -3.131 1.00 0.00 C ATOM 297 O CYS A 22 4.259 -0.055 -4.186 1.00 0.00 O ATOM 298 CB CYS A 22 2.736 0.007 -1.304 1.00 0.00 C ATOM 299 SG CYS A 22 3.910 -0.027 0.089 1.00 0.00 S ATOM 0 H CYS A 22 3.619 -2.398 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 22 2.191 -1.049 -3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.758 0.997 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.728 -0.144 -0.919 1.00 0.00 H new ATOM 304 N TRP A 23 5.433 -1.099 -2.576 1.00 0.00 N ATOM 305 CA TRP A 23 6.728 -0.826 -3.190 1.00 0.00 C ATOM 306 C TRP A 23 7.550 -2.104 -3.316 1.00 0.00 C ATOM 307 O TRP A 23 8.099 -2.601 -2.332 1.00 0.00 O ATOM 308 CB TRP A 23 7.497 0.210 -2.368 1.00 0.00 C ATOM 309 CG TRP A 23 8.762 0.669 -3.026 1.00 0.00 C ATOM 310 CD1 TRP A 23 8.873 1.359 -4.199 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.098 0.470 -2.549 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.196 1.601 -4.480 1.00 0.00 N ATOM 313 CE2 TRP A 23 10.967 1.065 -3.482 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.643 -0.153 -1.423 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.351 1.056 -3.323 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.017 -0.162 -1.266 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.857 0.439 -2.212 1.00 0.00 C ATOM 0 H TRP A 23 5.483 -1.623 -1.702 1.00 0.00 H new ATOM 0 HA TRP A 23 6.552 -0.429 -4.190 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.854 1.072 -2.191 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.736 -0.215 -1.393 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.042 1.669 -4.816 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.547 2.099 -5.298 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.003 -0.619 -0.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.001 1.519 -4.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.449 -0.640 -0.400 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.926 0.415 -2.061 1.00 0.00 H new ATOM 328 N ARG A 24 7.632 -2.631 -4.534 1.00 0.00 N ATOM 329 CA ARG A 24 8.389 -3.852 -4.789 1.00 0.00 C ATOM 330 C ARG A 24 9.569 -3.577 -5.715 1.00 0.00 C ATOM 331 O ARG A 24 9.651 -2.516 -6.334 1.00 0.00 O ATOM 332 CB ARG A 24 7.481 -4.919 -5.405 1.00 0.00 C ATOM 333 CG ARG A 24 6.907 -4.524 -6.755 1.00 0.00 C ATOM 334 CD ARG A 24 5.587 -5.228 -7.027 1.00 0.00 C ATOM 335 NE ARG A 24 5.731 -6.682 -7.022 1.00 0.00 N ATOM 336 CZ ARG A 24 4.705 -7.528 -7.084 1.00 0.00 C ATOM 337 NH1 ARG A 24 3.461 -7.071 -7.155 1.00 0.00 N ATOM 338 NH2 ARG A 24 4.924 -8.836 -7.075 1.00 0.00 N ATOM 0 H ARG A 24 7.184 -2.232 -5.359 1.00 0.00 H new ATOM 0 HA ARG A 24 8.775 -4.217 -3.837 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.046 -5.844 -5.517 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.661 -5.127 -4.718 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.758 -3.445 -6.786 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.621 -4.770 -7.541 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.857 -4.933 -6.273 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.196 -4.906 -7.992 1.00 0.00 H new ATOM 0 HE ARG A 24 6.672 -7.071 -6.968 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.286 -6.066 -7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.679 -7.725 -7.202 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.878 -9.193 -7.021 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.138 -9.485 -7.122 1.00 0.00 H new ATOM 352 N THR A 25 10.481 -4.539 -5.805 1.00 0.00 N ATOM 353 CA THR A 25 11.657 -4.401 -6.656 1.00 0.00 C ATOM 354 C THR A 25 12.436 -5.710 -6.725 1.00 0.00 C ATOM 355 O THR A 25 13.666 -5.712 -6.766 1.00 0.00 O ATOM 356 CB THR A 25 12.561 -3.283 -6.132 1.00 0.00 C ATOM 357 OG1 THR A 25 13.766 -3.224 -6.875 1.00 0.00 O ATOM 358 CG2 THR A 25 12.929 -3.445 -4.673 1.00 0.00 C ATOM 0 H THR A 25 10.428 -5.423 -5.299 1.00 0.00 H new ATOM 0 HA THR A 25 11.320 -4.147 -7.661 1.00 0.00 H new ATOM 0 HB THR A 25 11.982 -2.366 -6.244 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.256 -4.066 -6.771 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.571 -2.619 -4.366 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.023 -3.445 -4.067 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.459 -4.387 -4.534 1.00 0.00 H new ATOM 366 N SER A 26 11.711 -6.824 -6.739 1.00 0.00 N ATOM 367 CA SER A 26 12.333 -8.141 -6.804 1.00 0.00 C ATOM 368 C SER A 26 13.235 -8.377 -5.596 1.00 0.00 C ATOM 369 O SER A 26 14.293 -8.996 -5.711 1.00 0.00 O ATOM 370 CB SER A 26 13.141 -8.283 -8.095 1.00 0.00 C ATOM 371 OG SER A 26 12.324 -8.733 -9.162 1.00 0.00 O ATOM 0 H SER A 26 10.692 -6.841 -6.706 1.00 0.00 H new ATOM 0 HA SER A 26 11.542 -8.890 -6.795 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.588 -7.324 -8.355 1.00 0.00 H new ATOM 0 HB3 SER A 26 13.960 -8.985 -7.939 1.00 0.00 H new ATOM 0 HG SER A 26 12.864 -8.814 -9.976 1.00 0.00 H new ATOM 377 N VAL A 27 12.809 -7.879 -4.440 1.00 0.00 N ATOM 378 CA VAL A 27 13.578 -8.036 -3.211 1.00 0.00 C ATOM 379 C VAL A 27 12.851 -7.411 -2.025 1.00 0.00 C ATOM 380 O VAL A 27 12.860 -7.955 -0.921 1.00 0.00 O ATOM 381 CB VAL A 27 14.978 -7.403 -3.340 1.00 0.00 C ATOM 382 CG1 VAL A 27 14.871 -5.904 -3.582 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.814 -7.693 -2.101 1.00 0.00 C ATOM 0 H VAL A 27 11.936 -7.364 -4.329 1.00 0.00 H new ATOM 0 HA VAL A 27 13.689 -9.107 -3.039 1.00 0.00 H new ATOM 0 HB VAL A 27 15.478 -7.850 -4.200 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.870 -5.477 -3.670 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.317 -5.723 -4.503 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.349 -5.437 -2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.798 -7.238 -2.212 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.319 -7.278 -1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.924 -8.771 -1.980 1.00 0.00 H new ATOM 393 N SER A 28 12.221 -6.267 -2.262 1.00 0.00 N ATOM 394 CA SER A 28 11.488 -5.565 -1.216 1.00 0.00 C ATOM 395 C SER A 28 9.988 -5.815 -1.341 1.00 0.00 C ATOM 396 O SER A 28 9.445 -5.852 -2.445 1.00 0.00 O ATOM 397 CB SER A 28 11.773 -4.064 -1.282 1.00 0.00 C ATOM 398 OG SER A 28 13.163 -3.804 -1.190 1.00 0.00 O ATOM 0 H SER A 28 12.203 -5.805 -3.171 1.00 0.00 H new ATOM 0 HA SER A 28 11.824 -5.949 -0.253 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.385 -3.658 -2.216 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.250 -3.556 -0.472 1.00 0.00 H new ATOM 0 HG SER A 28 13.319 -2.838 -1.236 1.00 0.00 H new ATOM 404 N SER A 29 9.325 -5.986 -0.202 1.00 0.00 N ATOM 405 CA SER A 29 7.888 -6.233 -0.185 1.00 0.00 C ATOM 406 C SER A 29 7.319 -6.034 1.216 1.00 0.00 C ATOM 407 O SER A 29 7.745 -6.688 2.169 1.00 0.00 O ATOM 408 CB SER A 29 7.586 -7.650 -0.674 1.00 0.00 C ATOM 409 OG SER A 29 7.838 -7.775 -2.063 1.00 0.00 O ATOM 0 H SER A 29 9.759 -5.958 0.720 1.00 0.00 H new ATOM 0 HA SER A 29 7.414 -5.517 -0.856 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.197 -8.366 -0.124 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.544 -7.895 -0.467 1.00 0.00 H new ATOM 0 HG SER A 29 8.136 -6.912 -2.420 1.00 0.00 H new ATOM 415 N HIS A 30 6.353 -5.129 1.335 1.00 0.00 N ATOM 416 CA HIS A 30 5.725 -4.844 2.620 1.00 0.00 C ATOM 417 C HIS A 30 4.340 -5.476 2.700 1.00 0.00 C ATOM 418 O HIS A 30 3.893 -5.880 3.773 1.00 0.00 O ATOM 419 CB HIS A 30 5.623 -3.334 2.838 1.00 0.00 C ATOM 420 CG HIS A 30 6.931 -2.688 3.175 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.164 -2.036 4.367 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.082 -2.596 2.467 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.401 -1.571 4.379 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.979 -1.898 3.238 1.00 0.00 N ATOM 0 H HIS A 30 5.988 -4.580 0.557 1.00 0.00 H new ATOM 0 HA HIS A 30 6.347 -5.275 3.404 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.220 -2.872 1.937 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.913 -3.138 3.641 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.487 -1.929 5.122 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.261 -2.997 1.480 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.861 -1.018 5.185 1.00 0.00 H new ATOM 433 N TYR A 31 3.666 -5.558 1.556 1.00 0.00 N ATOM 434 CA TYR A 31 2.329 -6.141 1.492 1.00 0.00 C ATOM 435 C TYR A 31 1.342 -5.339 2.333 1.00 0.00 C ATOM 436 O TYR A 31 1.570 -5.102 3.519 1.00 0.00 O ATOM 437 CB TYR A 31 2.359 -7.596 1.965 1.00 0.00 C ATOM 438 CG TYR A 31 2.848 -8.566 0.913 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.802 -9.528 1.218 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.354 -8.519 -0.384 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.252 -10.416 0.259 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.798 -9.404 -1.349 1.00 0.00 C ATOM 443 CZ TYR A 31 3.747 -10.350 -1.022 1.00 0.00 C ATOM 444 OH TYR A 31 4.191 -11.232 -1.980 1.00 0.00 O ATOM 0 H TYR A 31 4.024 -5.228 0.660 1.00 0.00 H new ATOM 0 HA TYR A 31 1.998 -6.112 0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.001 -7.671 2.842 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.357 -7.888 2.278 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.199 -9.583 2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.611 -7.779 -0.643 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.995 -11.158 0.512 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.404 -9.355 -2.353 1.00 0.00 H new ATOM 0 HH TYR A 31 3.734 -11.051 -2.828 1.00 0.00 H new ATOM 454 N CYS A 32 0.241 -4.926 1.712 1.00 0.00 N ATOM 455 CA CYS A 32 -0.781 -4.152 2.406 1.00 0.00 C ATOM 456 C CYS A 32 -1.718 -5.069 3.185 1.00 0.00 C ATOM 457 O CYS A 32 -1.644 -6.292 3.070 1.00 0.00 O ATOM 458 CB CYS A 32 -1.580 -3.311 1.407 1.00 0.00 C ATOM 459 SG CYS A 32 -1.380 -1.513 1.622 1.00 0.00 S ATOM 0 H CYS A 32 0.035 -5.114 0.731 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.284 -3.486 3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.276 -3.581 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.637 -3.562 1.500 1.00 0.00 H new ATOM 464 N THR A 33 -2.598 -4.469 3.977 1.00 0.00 N ATOM 465 CA THR A 33 -3.552 -5.231 4.775 1.00 0.00 C ATOM 466 C THR A 33 -4.988 -4.849 4.426 1.00 0.00 C ATOM 467 O THR A 33 -5.911 -5.099 5.201 1.00 0.00 O ATOM 468 CB THR A 33 -3.299 -5.000 6.266 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.829 -3.753 6.677 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.831 -5.019 6.634 1.00 0.00 C ATOM 0 H THR A 33 -2.671 -3.457 4.084 1.00 0.00 H new ATOM 0 HA THR A 33 -3.413 -6.288 4.547 1.00 0.00 H new ATOM 0 HB THR A 33 -3.795 -5.827 6.775 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.659 -3.624 7.633 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.722 -4.849 7.705 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.403 -5.988 6.375 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.309 -4.234 6.087 1.00 0.00 H new ATOM 478 N GLY A 34 -5.171 -4.242 3.255 1.00 0.00 N ATOM 479 CA GLY A 34 -6.500 -3.837 2.826 1.00 0.00 C ATOM 480 C GLY A 34 -7.248 -3.054 3.890 1.00 0.00 C ATOM 481 O GLY A 34 -8.479 -3.049 3.914 1.00 0.00 O ATOM 0 H GLY A 34 -4.423 -4.024 2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.417 -3.229 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.077 -4.723 2.560 1.00 0.00 H new ATOM 485 N ARG A 35 -6.505 -2.393 4.772 1.00 0.00 N ATOM 486 CA ARG A 35 -7.108 -1.606 5.843 1.00 0.00 C ATOM 487 C ARG A 35 -6.723 -0.135 5.724 1.00 0.00 C ATOM 488 O ARG A 35 -7.537 0.753 5.978 1.00 0.00 O ATOM 489 CB ARG A 35 -6.679 -2.149 7.207 1.00 0.00 C ATOM 490 CG ARG A 35 -7.687 -1.882 8.313 1.00 0.00 C ATOM 491 CD ARG A 35 -7.593 -2.924 9.415 1.00 0.00 C ATOM 492 NE ARG A 35 -8.264 -4.169 9.051 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.077 -5.325 9.683 1.00 0.00 C ATOM 494 NH1 ARG A 35 -7.240 -5.400 10.711 1.00 0.00 N ATOM 495 NH2 ARG A 35 -8.727 -6.411 9.287 1.00 0.00 N ATOM 0 H ARG A 35 -5.485 -2.386 4.767 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.191 -1.686 5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.517 -3.224 7.126 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.723 -1.703 7.482 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.515 -0.891 8.732 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.694 -1.881 7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.545 -3.128 9.633 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.037 -2.527 10.328 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.915 -4.151 8.266 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.736 -4.569 11.020 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.101 -6.289 11.192 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.371 -6.361 8.497 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.583 -7.297 9.772 1.00 0.00 H new ATOM 509 N SER A 36 -5.478 0.114 5.338 1.00 0.00 N ATOM 510 CA SER A 36 -4.982 1.477 5.184 1.00 0.00 C ATOM 511 C SER A 36 -4.069 1.588 3.968 1.00 0.00 C ATOM 512 O SER A 36 -3.734 0.586 3.337 1.00 0.00 O ATOM 513 CB SER A 36 -4.229 1.912 6.443 1.00 0.00 C ATOM 514 OG SER A 36 -5.104 2.521 7.376 1.00 0.00 O ATOM 0 H SER A 36 -4.792 -0.610 5.125 1.00 0.00 H new ATOM 0 HA SER A 36 -5.838 2.135 5.035 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.749 1.047 6.901 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.437 2.610 6.174 1.00 0.00 H new ATOM 0 HG SER A 36 -4.599 2.788 8.172 1.00 0.00 H new ATOM 520 N CYS A 37 -3.669 2.813 3.645 1.00 0.00 N ATOM 521 CA CYS A 37 -2.794 3.054 2.504 1.00 0.00 C ATOM 522 C CYS A 37 -1.385 3.422 2.962 1.00 0.00 C ATOM 523 O CYS A 37 -0.610 4.008 2.206 1.00 0.00 O ATOM 524 CB CYS A 37 -3.366 4.164 1.623 1.00 0.00 C ATOM 525 SG CYS A 37 -4.830 3.663 0.662 1.00 0.00 S ATOM 0 H CYS A 37 -3.937 3.654 4.157 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.735 2.134 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.630 5.014 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.591 4.504 0.936 1.00 0.00 H new ATOM 530 N GLU A 38 -1.059 3.073 4.203 1.00 0.00 N ATOM 531 CA GLU A 38 0.257 3.364 4.759 1.00 0.00 C ATOM 532 C GLU A 38 1.012 2.075 5.067 1.00 0.00 C ATOM 533 O GLU A 38 0.846 1.486 6.135 1.00 0.00 O ATOM 534 CB GLU A 38 0.123 4.206 6.029 1.00 0.00 C ATOM 535 CG GLU A 38 0.092 5.703 5.766 1.00 0.00 C ATOM 536 CD GLU A 38 1.455 6.259 5.405 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.266 5.511 4.819 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.712 7.444 5.707 1.00 0.00 O ATOM 0 H GLU A 38 -1.689 2.588 4.842 1.00 0.00 H new ATOM 0 HA GLU A 38 0.822 3.928 4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.790 3.918 6.551 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.956 3.980 6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.608 5.912 4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.283 6.216 6.652 1.00 0.00 H new ATOM 545 N CYS A 39 1.841 1.640 4.122 1.00 0.00 N ATOM 546 CA CYS A 39 2.622 0.418 4.289 1.00 0.00 C ATOM 547 C CYS A 39 3.440 0.461 5.580 1.00 0.00 C ATOM 548 O CYS A 39 4.418 1.201 5.678 1.00 0.00 O ATOM 549 CB CYS A 39 3.555 0.221 3.092 1.00 0.00 C ATOM 550 SG CYS A 39 2.772 -0.603 1.668 1.00 0.00 S ATOM 0 H CYS A 39 1.989 2.116 3.232 1.00 0.00 H new ATOM 0 HA CYS A 39 1.928 -0.420 4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.931 1.193 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.417 -0.366 3.409 1.00 0.00 H new ATOM 555 N PRO A 40 3.051 -0.336 6.594 1.00 0.00 N ATOM 556 CA PRO A 40 3.759 -0.379 7.878 1.00 0.00 C ATOM 557 C PRO A 40 5.255 -0.617 7.706 1.00 0.00 C ATOM 558 O PRO A 40 5.742 -0.792 6.589 1.00 0.00 O ATOM 559 CB PRO A 40 3.110 -1.559 8.604 1.00 0.00 C ATOM 560 CG PRO A 40 1.751 -1.670 8.007 1.00 0.00 C ATOM 561 CD PRO A 40 1.896 -1.254 6.569 1.00 0.00 C ATOM 0 HA PRO A 40 3.681 0.565 8.418 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.682 -2.476 8.460 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.057 -1.382 9.678 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.374 -2.690 8.082 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.041 -1.028 8.529 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.077 -2.110 5.919 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.997 -0.759 6.201 1.00 0.00 H new ATOM 569 N SER A 41 5.979 -0.621 8.820 1.00 0.00 N ATOM 570 CA SER A 41 7.421 -0.838 8.794 1.00 0.00 C ATOM 571 C SER A 41 7.758 -2.297 9.086 1.00 0.00 C ATOM 572 O SER A 41 8.722 -2.593 9.792 1.00 0.00 O ATOM 573 CB SER A 41 8.113 0.072 9.811 1.00 0.00 C ATOM 574 OG SER A 41 7.705 1.419 9.651 1.00 0.00 O ATOM 0 H SER A 41 5.591 -0.476 9.752 1.00 0.00 H new ATOM 0 HA SER A 41 7.782 -0.595 7.795 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.880 -0.264 10.822 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.194 -0.000 9.692 1.00 0.00 H new ATOM 0 HG SER A 41 8.160 1.980 10.314 1.00 0.00 H new ATOM 580 N TYR A 42 6.957 -3.205 8.537 1.00 0.00 N ATOM 581 CA TYR A 42 7.171 -4.634 8.738 1.00 0.00 C ATOM 582 C TYR A 42 7.743 -5.281 7.480 1.00 0.00 C ATOM 583 O TYR A 42 7.000 -5.786 6.639 1.00 0.00 O ATOM 584 CB TYR A 42 5.858 -5.317 9.125 1.00 0.00 C ATOM 585 CG TYR A 42 5.485 -5.136 10.579 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.375 -5.476 11.591 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.245 -4.626 10.940 1.00 0.00 C ATOM 588 CE1 TYR A 42 6.038 -5.312 12.921 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.901 -4.459 12.268 1.00 0.00 C ATOM 590 CZ TYR A 42 4.801 -4.804 13.255 1.00 0.00 C ATOM 591 OH TYR A 42 4.462 -4.639 14.578 1.00 0.00 O ATOM 0 H TYR A 42 6.155 -2.977 7.950 1.00 0.00 H new ATOM 0 HA TYR A 42 7.890 -4.758 9.548 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.056 -4.923 8.501 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.935 -6.383 8.909 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.345 -5.875 11.334 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.538 -4.355 10.170 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.741 -5.581 13.696 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.933 -4.060 12.532 1.00 0.00 H new ATOM 0 HH TYR A 42 3.556 -4.270 14.640 1.00 0.00 H new ATOM 601 N PRO A 43 9.080 -5.275 7.335 1.00 0.00 N ATOM 602 CA PRO A 43 9.750 -5.865 6.172 1.00 0.00 C ATOM 603 C PRO A 43 9.655 -7.387 6.159 1.00 0.00 C ATOM 604 O PRO A 43 10.223 -8.062 7.017 1.00 0.00 O ATOM 605 CB PRO A 43 11.206 -5.422 6.336 1.00 0.00 C ATOM 606 CG PRO A 43 11.370 -5.196 7.799 1.00 0.00 C ATOM 607 CD PRO A 43 10.040 -4.694 8.292 1.00 0.00 C ATOM 0 HA PRO A 43 9.296 -5.543 5.235 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.895 -6.185 5.973 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.410 -4.513 5.770 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.652 -6.118 8.307 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.159 -4.470 7.996 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.839 -5.022 9.312 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.997 -3.605 8.293 1.00 0.00 H new ATOM 615 N GLY A 44 8.932 -7.921 5.180 1.00 0.00 N ATOM 616 CA GLY A 44 8.776 -9.360 5.073 1.00 0.00 C ATOM 617 C GLY A 44 9.852 -9.999 4.219 1.00 0.00 C ATOM 618 O GLY A 44 10.648 -9.253 3.610 1.00 0.00 O ATOM 619 OXT GLY A 44 9.900 -11.246 4.158 1.00 0.00 O ATOM 0 H GLY A 44 8.451 -7.383 4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.799 -9.800 6.070 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.798 -9.585 4.648 1.00 0.00 H new