USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 372 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 2 HIS : no HD1:sc= -11.1! C(o=-11!,f=-15!) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0526 USER MOD Single : A 9 ASN : amide:sc= -0.159 X(o=-0.16,f=-0.16) USER MOD Single : A 15 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.074) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.163 (180deg=-0.627) USER MOD Single : A 17 MET CE :methyl 157:sc= -0.0671 (180deg=-0.378) USER MOD Single : A 30 LYS NZ :NH3+ -155:sc= -0.319 (180deg=-0.883) USER MOD Single : A 33 HIS : no HD1:sc= -13.2! C(o=-13!,f=-13!) USER MOD Single : A 35 ASN : amide:sc= -5.89! C(o=-5.9!,f=-3.1!) USER MOD Single : A 36 MET CE :methyl -100:sc= -0.0177 (180deg=-1.61!) USER MOD Single : A 43 HIS : no HE2:sc= -6.87! C(o=-6.9!,f=-12!) USER MOD Single : A 49 TYR OH : rot -167:sc= -8.07! USER MOD Single : A 50 SER OG : rot 180:sc= -1.69! USER MOD Single : A 51 ASN : amide:sc= 0.193 K(o=0.19,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 13 N HIS A 2 9.479 -2.528 -2.275 1.00 0.00 N ATOM 14 CA HIS A 2 8.253 -2.755 -3.025 1.00 0.00 C ATOM 15 C HIS A 2 7.973 -4.238 -3.161 1.00 0.00 C ATOM 16 O HIS A 2 8.607 -4.927 -3.960 1.00 0.00 O ATOM 17 CB HIS A 2 8.345 -2.136 -4.413 1.00 0.00 C ATOM 18 CG HIS A 2 7.018 -2.049 -5.091 1.00 0.00 C ATOM 19 ND1 HIS A 2 5.900 -1.545 -4.467 1.00 0.00 N ATOM 20 CD2 HIS A 2 6.631 -2.388 -6.341 1.00 0.00 C ATOM 21 CE1 HIS A 2 4.884 -1.571 -5.299 1.00 0.00 C ATOM 22 NE2 HIS A 2 5.297 -2.080 -6.447 1.00 0.00 N ATOM 0 HA HIS A 2 7.439 -2.283 -2.474 1.00 0.00 H new ATOM 0 HB2 HIS A 2 8.775 -1.137 -4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 2 9.024 -2.728 -5.027 1.00 0.00 H new ATOM 0 HD2 HIS A 2 7.253 -2.820 -7.111 1.00 0.00 H new ATOM 0 HE1 HIS A 2 3.881 -1.234 -5.082 1.00 0.00 H new ATOM 0 HE2 HIS A 2 4.719 -2.221 -7.276 1.00 0.00 H new ATOM 31 N MET A 3 7.026 -4.730 -2.378 1.00 0.00 N ATOM 32 CA MET A 3 6.691 -6.160 -2.441 1.00 0.00 C ATOM 33 C MET A 3 5.443 -6.555 -1.641 1.00 0.00 C ATOM 34 O MET A 3 4.374 -6.787 -2.208 1.00 0.00 O ATOM 35 CB MET A 3 7.886 -6.990 -1.966 1.00 0.00 C ATOM 36 CG MET A 3 8.753 -7.513 -3.100 1.00 0.00 C ATOM 37 SD MET A 3 9.107 -9.276 -2.953 1.00 0.00 S ATOM 38 CE MET A 3 7.983 -9.949 -4.174 1.00 0.00 C ATOM 0 H MET A 3 6.484 -4.186 -1.707 1.00 0.00 H new ATOM 0 HA MET A 3 6.458 -6.367 -3.486 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.499 -6.381 -1.302 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.522 -7.833 -1.380 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.253 -7.325 -4.050 1.00 0.00 H new ATOM 0 HG3 MET A 3 9.691 -6.959 -3.119 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.084 -11.034 -4.202 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.959 -9.686 -3.909 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.222 -9.537 -5.154 1.00 0.00 H new ATOM 48 N ASP A 4 5.612 -6.685 -0.327 1.00 0.00 N ATOM 49 CA ASP A 4 4.537 -7.115 0.576 1.00 0.00 C ATOM 50 C ASP A 4 3.210 -6.377 0.369 1.00 0.00 C ATOM 51 O ASP A 4 2.938 -5.381 1.038 1.00 0.00 O ATOM 52 CB ASP A 4 4.985 -6.944 2.027 1.00 0.00 C ATOM 53 CG ASP A 4 4.013 -7.568 3.008 1.00 0.00 C ATOM 54 OD1 ASP A 4 3.054 -6.879 3.413 1.00 0.00 O ATOM 55 OD2 ASP A 4 4.211 -8.747 3.372 1.00 0.00 O ATOM 0 H ASP A 4 6.496 -6.496 0.145 1.00 0.00 H new ATOM 0 HA ASP A 4 4.349 -8.162 0.340 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.968 -7.396 2.157 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.090 -5.882 2.249 1.00 0.00 H new ATOM 60 N CYS A 5 2.366 -6.900 -0.521 1.00 0.00 N ATOM 61 CA CYS A 5 1.046 -6.316 -0.765 1.00 0.00 C ATOM 62 C CYS A 5 0.118 -7.323 -1.438 1.00 0.00 C ATOM 63 O CYS A 5 0.485 -8.479 -1.645 1.00 0.00 O ATOM 64 CB CYS A 5 1.128 -5.032 -1.596 1.00 0.00 C ATOM 65 SG CYS A 5 1.762 -5.256 -3.290 1.00 0.00 S ATOM 0 H CYS A 5 2.572 -7.725 -1.084 1.00 0.00 H new ATOM 0 HA CYS A 5 0.632 -6.053 0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.134 -4.588 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.767 -4.319 -1.075 1.00 0.00 H new ATOM 70 N THR A 6 -1.092 -6.877 -1.767 1.00 0.00 N ATOM 71 CA THR A 6 -2.082 -7.737 -2.407 1.00 0.00 C ATOM 72 C THR A 6 -1.547 -8.348 -3.712 1.00 0.00 C ATOM 73 O THR A 6 -2.011 -9.410 -4.118 1.00 0.00 O ATOM 74 CB THR A 6 -3.352 -6.939 -2.700 1.00 0.00 C ATOM 75 OG1 THR A 6 -3.036 -5.605 -3.057 1.00 0.00 O ATOM 76 CG2 THR A 6 -4.306 -6.887 -1.526 1.00 0.00 C ATOM 0 H THR A 6 -1.410 -5.922 -1.600 1.00 0.00 H new ATOM 0 HA THR A 6 -2.305 -8.553 -1.719 1.00 0.00 H new ATOM 0 HB THR A 6 -3.840 -7.461 -3.523 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.862 -5.111 -3.242 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.187 -6.306 -1.799 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.608 -7.899 -1.257 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.811 -6.418 -0.676 1.00 0.00 H new ATOM 84 N GLU A 7 -0.582 -7.666 -4.376 1.00 0.00 N ATOM 85 CA GLU A 7 -0.001 -8.136 -5.646 1.00 0.00 C ATOM 86 C GLU A 7 -0.215 -9.632 -5.890 1.00 0.00 C ATOM 87 O GLU A 7 0.666 -10.452 -5.628 1.00 0.00 O ATOM 88 CB GLU A 7 1.497 -7.819 -5.685 1.00 0.00 C ATOM 89 CG GLU A 7 1.862 -6.738 -6.691 1.00 0.00 C ATOM 90 CD GLU A 7 3.349 -6.444 -6.718 1.00 0.00 C ATOM 91 OE1 GLU A 7 4.139 -7.345 -6.365 1.00 0.00 O ATOM 92 OE2 GLU A 7 3.724 -5.313 -7.091 1.00 0.00 O ATOM 0 H GLU A 7 -0.191 -6.784 -4.046 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.523 -7.605 -6.442 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.820 -7.505 -4.693 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.047 -8.729 -5.926 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.539 -7.048 -7.685 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.319 -5.824 -6.450 1.00 0.00 H new ATOM 99 N PHE A 8 -1.391 -9.970 -6.408 1.00 0.00 N ATOM 100 CA PHE A 8 -1.742 -11.353 -6.713 1.00 0.00 C ATOM 101 C PHE A 8 -2.908 -11.382 -7.704 1.00 0.00 C ATOM 102 O PHE A 8 -3.071 -10.452 -8.493 1.00 0.00 O ATOM 103 CB PHE A 8 -2.088 -12.111 -5.427 1.00 0.00 C ATOM 104 CG PHE A 8 -1.393 -13.439 -5.309 1.00 0.00 C ATOM 105 CD1 PHE A 8 -1.340 -14.307 -6.388 1.00 0.00 C ATOM 106 CD2 PHE A 8 -0.792 -13.817 -4.119 1.00 0.00 C ATOM 107 CE1 PHE A 8 -0.701 -15.528 -6.282 1.00 0.00 C ATOM 108 CE2 PHE A 8 -0.151 -15.038 -4.006 1.00 0.00 C ATOM 109 CZ PHE A 8 -0.106 -15.893 -5.089 1.00 0.00 C ATOM 0 H PHE A 8 -2.125 -9.297 -6.628 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.887 -11.850 -7.172 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.824 -11.494 -4.568 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.166 -12.269 -5.386 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.803 -14.026 -7.322 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.824 -13.151 -3.270 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.667 -16.196 -7.130 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.313 -15.321 -3.073 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.394 -16.847 -5.004 1.00 0.00 H new ATOM 119 N ASN A 9 -3.724 -12.433 -7.667 1.00 0.00 N ATOM 120 CA ASN A 9 -4.863 -12.530 -8.574 1.00 0.00 C ATOM 121 C ASN A 9 -5.933 -11.500 -8.207 1.00 0.00 C ATOM 122 O ASN A 9 -6.408 -10.757 -9.066 1.00 0.00 O ATOM 123 CB ASN A 9 -5.463 -13.940 -8.559 1.00 0.00 C ATOM 124 CG ASN A 9 -4.411 -15.023 -8.409 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.291 -15.647 -7.354 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.642 -15.251 -9.467 1.00 0.00 N ATOM 0 H ASN A 9 -3.619 -13.220 -7.027 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.504 -12.321 -9.582 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -6.178 -14.018 -7.740 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.018 -14.104 -9.483 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.917 -15.967 -9.426 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.776 -14.710 -10.321 1.00 0.00 H new ATOM 133 N PRO A 10 -6.326 -11.437 -6.920 1.00 0.00 N ATOM 134 CA PRO A 10 -7.329 -10.502 -6.440 1.00 0.00 C ATOM 135 C PRO A 10 -6.703 -9.235 -5.864 1.00 0.00 C ATOM 136 O PRO A 10 -6.380 -9.176 -4.677 1.00 0.00 O ATOM 137 CB PRO A 10 -8.020 -11.308 -5.342 1.00 0.00 C ATOM 138 CG PRO A 10 -6.984 -12.272 -4.835 1.00 0.00 C ATOM 139 CD PRO A 10 -5.831 -12.266 -5.815 1.00 0.00 C ATOM 0 HA PRO A 10 -7.996 -10.151 -7.228 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.375 -10.657 -4.543 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.890 -11.837 -5.732 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.643 -11.980 -3.842 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.405 -13.274 -4.746 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.929 -11.846 -5.371 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.583 -13.273 -6.149 1.00 0.00 H new ATOM 147 N LEU A 11 -6.528 -8.224 -6.710 1.00 0.00 N ATOM 148 CA LEU A 11 -5.934 -6.959 -6.282 1.00 0.00 C ATOM 149 C LEU A 11 -6.644 -6.403 -5.062 1.00 0.00 C ATOM 150 O LEU A 11 -7.616 -6.988 -4.597 1.00 0.00 O ATOM 151 CB LEU A 11 -5.967 -5.939 -7.420 1.00 0.00 C ATOM 152 CG LEU A 11 -5.343 -6.412 -8.734 1.00 0.00 C ATOM 153 CD1 LEU A 11 -6.055 -5.780 -9.921 1.00 0.00 C ATOM 154 CD2 LEU A 11 -3.857 -6.084 -8.766 1.00 0.00 C ATOM 0 H LEU A 11 -6.789 -8.255 -7.696 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.896 -7.154 -6.012 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.004 -5.661 -7.608 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.449 -5.037 -7.094 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.459 -7.494 -8.801 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.598 -6.128 -10.847 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.107 -6.064 -9.907 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.971 -4.695 -9.860 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.429 -6.427 -9.708 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.720 -5.006 -8.677 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.356 -6.583 -7.936 1.00 0.00 H new ATOM 166 N CYS A 12 -6.121 -5.282 -4.545 1.00 0.00 N ATOM 167 CA CYS A 12 -6.651 -4.615 -3.352 1.00 0.00 C ATOM 168 C CYS A 12 -8.082 -5.017 -3.039 1.00 0.00 C ATOM 169 O CYS A 12 -8.999 -4.194 -3.042 1.00 0.00 O ATOM 170 CB CYS A 12 -6.555 -3.099 -3.492 1.00 0.00 C ATOM 171 SG CYS A 12 -7.530 -2.402 -4.863 1.00 0.00 S ATOM 0 H CYS A 12 -5.311 -4.811 -4.948 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.033 -4.943 -2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.883 -2.640 -2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.509 -2.825 -3.631 1.00 0.00 H new ATOM 176 N ARG A 13 -8.248 -6.296 -2.759 1.00 0.00 N ATOM 177 CA ARG A 13 -9.552 -6.853 -2.424 1.00 0.00 C ATOM 178 C ARG A 13 -9.833 -6.696 -0.931 1.00 0.00 C ATOM 179 O ARG A 13 -10.461 -7.555 -0.312 1.00 0.00 O ATOM 180 CB ARG A 13 -9.623 -8.331 -2.817 1.00 0.00 C ATOM 181 CG ARG A 13 -10.983 -8.756 -3.346 1.00 0.00 C ATOM 182 CD ARG A 13 -11.066 -10.263 -3.526 1.00 0.00 C ATOM 183 NE ARG A 13 -12.442 -10.750 -3.448 1.00 0.00 N ATOM 184 CZ ARG A 13 -13.104 -10.925 -2.306 1.00 0.00 C ATOM 185 NH1 ARG A 13 -12.522 -10.656 -1.145 1.00 0.00 N ATOM 186 NH2 ARG A 13 -14.354 -11.370 -2.326 1.00 0.00 N ATOM 0 H ARG A 13 -7.489 -6.978 -2.756 1.00 0.00 H new ATOM 0 HA ARG A 13 -10.310 -6.305 -2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.868 -8.533 -3.577 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.373 -8.941 -1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.761 -8.428 -2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.173 -8.264 -4.300 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.639 -10.537 -4.491 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.464 -10.753 -2.761 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.924 -10.969 -4.320 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.562 -10.313 -1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.035 -10.792 -0.274 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.807 -11.578 -3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.862 -11.504 -1.452 1.00 0.00 H new ATOM 200 N CYS A 14 -9.362 -5.589 -0.364 1.00 0.00 N ATOM 201 CA CYS A 14 -9.558 -5.306 1.048 1.00 0.00 C ATOM 202 C CYS A 14 -10.029 -3.865 1.242 1.00 0.00 C ATOM 203 O CYS A 14 -9.308 -2.911 0.946 1.00 0.00 O ATOM 204 CB CYS A 14 -8.265 -5.595 1.840 1.00 0.00 C ATOM 205 SG CYS A 14 -7.199 -4.149 2.188 1.00 0.00 S ATOM 0 H CYS A 14 -8.840 -4.872 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.336 -5.963 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.539 -6.056 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.679 -6.329 1.286 1.00 0.00 H new ATOM 210 N ASN A 15 -11.250 -3.720 1.730 1.00 0.00 N ATOM 211 CA ASN A 15 -11.832 -2.402 1.965 1.00 0.00 C ATOM 212 C ASN A 15 -11.414 -1.882 3.322 1.00 0.00 C ATOM 213 O ASN A 15 -10.853 -0.796 3.423 1.00 0.00 O ATOM 214 CB ASN A 15 -13.358 -2.466 1.906 1.00 0.00 C ATOM 215 CG ASN A 15 -13.936 -1.594 0.808 1.00 0.00 C ATOM 216 OD1 ASN A 15 -14.839 -2.008 0.082 1.00 0.00 O ATOM 217 ND2 ASN A 15 -13.415 -0.380 0.683 1.00 0.00 N ATOM 0 H ASN A 15 -11.862 -4.499 1.973 1.00 0.00 H new ATOM 0 HA ASN A 15 -11.471 -1.731 1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -13.669 -3.498 1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -13.769 -2.154 2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -13.763 0.252 -0.038 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.667 -0.079 1.308 1.00 0.00 H new ATOM 224 N LYS A 16 -11.715 -2.680 4.350 1.00 0.00 N ATOM 225 CA LYS A 16 -11.413 -2.364 5.748 1.00 0.00 C ATOM 226 C LYS A 16 -10.336 -1.300 5.877 1.00 0.00 C ATOM 227 O LYS A 16 -9.261 -1.547 6.420 1.00 0.00 O ATOM 228 CB LYS A 16 -10.983 -3.631 6.490 1.00 0.00 C ATOM 229 CG LYS A 16 -10.794 -3.425 7.984 1.00 0.00 C ATOM 230 CD LYS A 16 -9.577 -4.176 8.504 1.00 0.00 C ATOM 231 CE LYS A 16 -9.466 -4.077 10.016 1.00 0.00 C ATOM 232 NZ LYS A 16 -10.736 -4.463 10.692 1.00 0.00 N ATOM 0 H LYS A 16 -12.183 -3.579 4.232 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.324 -1.965 6.195 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.731 -4.407 6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.049 -3.995 6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.683 -2.361 8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.685 -3.763 8.514 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.642 -5.224 8.211 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.675 -3.772 8.045 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.659 -4.722 10.364 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.202 -3.057 10.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.543 -4.695 11.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.409 -3.671 10.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.144 -5.293 10.216 1.00 0.00 H new ATOM 246 N MET A 17 -10.644 -0.125 5.347 1.00 0.00 N ATOM 247 CA MET A 17 -9.722 1.018 5.367 1.00 0.00 C ATOM 248 C MET A 17 -9.379 1.454 6.792 1.00 0.00 C ATOM 249 O MET A 17 -9.549 2.612 7.173 1.00 0.00 O ATOM 250 CB MET A 17 -10.327 2.190 4.615 1.00 0.00 C ATOM 251 CG MET A 17 -9.816 2.338 3.190 1.00 0.00 C ATOM 252 SD MET A 17 -11.014 1.791 1.959 1.00 0.00 S ATOM 253 CE MET A 17 -12.287 3.037 2.145 1.00 0.00 C ATOM 0 H MET A 17 -11.535 0.070 4.891 1.00 0.00 H new ATOM 0 HA MET A 17 -8.800 0.698 4.881 1.00 0.00 H new ATOM 0 HB2 MET A 17 -11.411 2.074 4.592 1.00 0.00 H new ATOM 0 HB3 MET A 17 -10.117 3.108 5.163 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.563 3.382 3.006 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.897 1.763 3.077 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.874 3.097 1.229 1.00 0.00 H new ATOM 0 HE2 MET A 17 -12.939 2.770 2.977 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.824 4.004 2.343 1.00 0.00 H new ATOM 263 N LEU A 18 -8.886 0.510 7.558 1.00 0.00 N ATOM 264 CA LEU A 18 -8.487 0.739 8.938 1.00 0.00 C ATOM 265 C LEU A 18 -7.758 -0.485 9.481 1.00 0.00 C ATOM 266 O LEU A 18 -8.179 -1.090 10.466 1.00 0.00 O ATOM 267 CB LEU A 18 -9.709 1.071 9.800 1.00 0.00 C ATOM 268 CG LEU A 18 -10.664 -0.100 10.062 1.00 0.00 C ATOM 269 CD1 LEU A 18 -10.657 -0.478 11.537 1.00 0.00 C ATOM 270 CD2 LEU A 18 -12.076 0.245 9.610 1.00 0.00 C ATOM 0 H LEU A 18 -8.747 -0.450 7.243 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.807 1.590 8.972 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.363 1.457 10.759 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.267 1.872 9.316 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.317 -0.956 9.484 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.341 -1.311 11.702 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.650 -0.771 11.833 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.976 0.377 12.133 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.737 -0.599 9.805 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.431 1.118 10.159 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -12.073 0.464 8.542 1.00 0.00 H new ATOM 282 N GLY A 19 -6.669 -0.857 8.818 1.00 0.00 N ATOM 283 CA GLY A 19 -5.912 -2.024 9.236 1.00 0.00 C ATOM 284 C GLY A 19 -4.433 -1.751 9.430 1.00 0.00 C ATOM 285 O GLY A 19 -4.049 -0.880 10.210 1.00 0.00 O ATOM 0 H GLY A 19 -6.297 -0.373 8.001 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.329 -2.402 10.170 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.033 -2.811 8.492 1.00 0.00 H new ATOM 289 N ASP A 20 -3.605 -2.520 8.727 1.00 0.00 N ATOM 290 CA ASP A 20 -2.156 -2.398 8.819 1.00 0.00 C ATOM 291 C ASP A 20 -1.683 -0.958 8.663 1.00 0.00 C ATOM 292 O ASP A 20 -2.478 -0.031 8.519 1.00 0.00 O ATOM 293 CB ASP A 20 -1.488 -3.276 7.762 1.00 0.00 C ATOM 294 CG ASP A 20 -2.043 -4.688 7.742 1.00 0.00 C ATOM 295 OD1 ASP A 20 -2.800 -5.043 8.669 1.00 0.00 O ATOM 296 OD2 ASP A 20 -1.718 -5.439 6.799 1.00 0.00 O ATOM 0 H ASP A 20 -3.920 -3.243 8.080 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.869 -2.731 9.816 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.623 -2.822 6.780 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.415 -3.314 7.951 1.00 0.00 H new ATOM 301 N LEU A 21 -0.369 -0.800 8.709 1.00 0.00 N ATOM 302 CA LEU A 21 0.275 0.503 8.589 1.00 0.00 C ATOM 303 C LEU A 21 1.404 0.440 7.576 1.00 0.00 C ATOM 304 O LEU A 21 2.479 -0.068 7.869 1.00 0.00 O ATOM 305 CB LEU A 21 0.834 0.919 9.950 1.00 0.00 C ATOM 306 CG LEU A 21 0.987 2.420 10.163 1.00 0.00 C ATOM 307 CD1 LEU A 21 1.386 2.716 11.599 1.00 0.00 C ATOM 308 CD2 LEU A 21 2.001 2.999 9.188 1.00 0.00 C ATOM 0 H LEU A 21 0.285 -1.573 8.831 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.461 1.233 8.253 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.181 0.524 10.728 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.809 0.449 10.082 1.00 0.00 H new ATOM 0 HG LEU A 21 0.025 2.896 9.972 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.491 3.793 11.733 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.618 2.339 12.275 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.335 2.229 11.821 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.096 4.072 9.356 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.968 2.521 9.342 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.666 2.820 8.166 1.00 0.00 H new ATOM 320 N ILE A 22 1.153 0.943 6.379 1.00 0.00 N ATOM 321 CA ILE A 22 2.157 0.927 5.334 1.00 0.00 C ATOM 322 C ILE A 22 2.786 2.298 5.126 1.00 0.00 C ATOM 323 O ILE A 22 2.091 3.313 5.059 1.00 0.00 O ATOM 324 CB ILE A 22 1.555 0.447 4.002 1.00 0.00 C ATOM 325 CG1 ILE A 22 2.536 0.667 2.862 1.00 0.00 C ATOM 326 CG2 ILE A 22 0.250 1.160 3.716 1.00 0.00 C ATOM 327 CD1 ILE A 22 2.239 1.890 2.018 1.00 0.00 C ATOM 0 H ILE A 22 0.265 1.366 6.109 1.00 0.00 H new ATOM 0 HA ILE A 22 2.933 0.234 5.659 1.00 0.00 H new ATOM 0 HB ILE A 22 1.354 -0.621 4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.541 0.758 3.274 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.534 -0.214 2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.158 0.806 2.770 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.460 0.955 4.517 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.428 2.234 3.655 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.984 1.976 1.227 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.248 1.794 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.271 2.781 2.645 1.00 0.00 H new ATOM 339 N CYS A 23 4.104 2.310 4.979 1.00 0.00 N ATOM 340 CA CYS A 23 4.831 3.545 4.726 1.00 0.00 C ATOM 341 C CYS A 23 5.196 3.592 3.258 1.00 0.00 C ATOM 342 O CYS A 23 6.277 3.152 2.867 1.00 0.00 O ATOM 343 CB CYS A 23 6.097 3.636 5.583 1.00 0.00 C ATOM 344 SG CYS A 23 5.821 3.328 7.355 1.00 0.00 S ATOM 0 H CYS A 23 4.691 1.478 5.031 1.00 0.00 H new ATOM 0 HA CYS A 23 4.197 4.391 4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.827 2.918 5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.534 4.627 5.462 1.00 0.00 H new ATOM 349 N ALA A 24 4.281 4.094 2.441 1.00 0.00 N ATOM 350 CA ALA A 24 4.514 4.145 1.009 1.00 0.00 C ATOM 351 C ALA A 24 5.425 5.298 0.629 1.00 0.00 C ATOM 352 O ALA A 24 5.358 6.386 1.201 1.00 0.00 O ATOM 353 CB ALA A 24 3.195 4.242 0.254 1.00 0.00 C ATOM 0 H ALA A 24 3.381 4.467 2.743 1.00 0.00 H new ATOM 0 HA ALA A 24 5.015 3.219 0.727 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.391 4.279 -0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.581 3.370 0.481 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.667 5.146 0.558 1.00 0.00 H new ATOM 359 N VAL A 25 6.285 5.033 -0.342 1.00 0.00 N ATOM 360 CA VAL A 25 7.236 6.020 -0.826 1.00 0.00 C ATOM 361 C VAL A 25 7.335 5.991 -2.341 1.00 0.00 C ATOM 362 O VAL A 25 7.298 4.929 -2.971 1.00 0.00 O ATOM 363 CB VAL A 25 8.637 5.784 -0.231 1.00 0.00 C ATOM 364 CG1 VAL A 25 9.568 6.935 -0.583 1.00 0.00 C ATOM 365 CG2 VAL A 25 8.555 5.599 1.278 1.00 0.00 C ATOM 0 H VAL A 25 6.343 4.131 -0.815 1.00 0.00 H new ATOM 0 HA VAL A 25 6.869 6.995 -0.507 1.00 0.00 H new ATOM 0 HB VAL A 25 9.045 4.870 -0.664 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.553 6.751 -0.154 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.653 7.016 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.165 7.865 -0.181 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.555 5.434 1.679 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.125 6.492 1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.926 4.738 1.505 1.00 0.00 H new ATOM 375 N ILE A 26 7.472 7.180 -2.904 1.00 0.00 N ATOM 376 CA ILE A 26 7.603 7.369 -4.339 1.00 0.00 C ATOM 377 C ILE A 26 8.871 8.143 -4.618 1.00 0.00 C ATOM 378 O ILE A 26 9.627 8.461 -3.700 1.00 0.00 O ATOM 379 CB ILE A 26 6.402 8.117 -4.966 1.00 0.00 C ATOM 380 CG1 ILE A 26 5.561 8.806 -3.891 1.00 0.00 C ATOM 381 CG2 ILE A 26 5.549 7.159 -5.785 1.00 0.00 C ATOM 382 CD1 ILE A 26 4.615 7.877 -3.157 1.00 0.00 C ATOM 0 H ILE A 26 7.496 8.050 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 26 7.634 6.379 -4.794 1.00 0.00 H new ATOM 0 HB ILE A 26 6.792 8.888 -5.630 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.228 9.274 -3.167 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.982 9.605 -4.354 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.709 7.701 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.152 6.726 -6.583 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.174 6.364 -5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.055 8.442 -2.412 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.922 7.428 -3.868 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.187 7.092 -2.663 1.00 0.00 H new ATOM 394 N GLY A 27 9.101 8.432 -5.886 1.00 0.00 N ATOM 395 CA GLY A 27 10.285 9.174 -6.297 1.00 0.00 C ATOM 396 C GLY A 27 10.725 10.193 -5.262 1.00 0.00 C ATOM 397 O GLY A 27 11.920 10.434 -5.087 1.00 0.00 O ATOM 0 H GLY A 27 8.484 8.165 -6.653 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.101 8.475 -6.483 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.081 9.683 -7.239 1.00 0.00 H new ATOM 401 N ASP A 28 9.757 10.782 -4.566 1.00 0.00 N ATOM 402 CA ASP A 28 10.054 11.765 -3.538 1.00 0.00 C ATOM 403 C ASP A 28 8.845 12.018 -2.640 1.00 0.00 C ATOM 404 O ASP A 28 8.697 13.112 -2.094 1.00 0.00 O ATOM 405 CB ASP A 28 10.509 13.076 -4.178 1.00 0.00 C ATOM 406 CG ASP A 28 11.575 13.780 -3.361 1.00 0.00 C ATOM 407 OD1 ASP A 28 12.326 13.088 -2.642 1.00 0.00 O ATOM 408 OD2 ASP A 28 11.658 15.024 -3.440 1.00 0.00 O ATOM 0 H ASP A 28 8.763 10.594 -4.697 1.00 0.00 H new ATOM 0 HA ASP A 28 10.857 11.366 -2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 28 10.895 12.874 -5.177 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.650 13.737 -4.296 1.00 0.00 H new ATOM 413 N ALA A 29 7.972 11.015 -2.480 1.00 0.00 N ATOM 414 CA ALA A 29 6.793 11.191 -1.637 1.00 0.00 C ATOM 415 C ALA A 29 6.590 10.007 -0.697 1.00 0.00 C ATOM 416 O ALA A 29 6.132 8.943 -1.110 1.00 0.00 O ATOM 417 CB ALA A 29 5.560 11.411 -2.498 1.00 0.00 C ATOM 0 H ALA A 29 8.059 10.096 -2.914 1.00 0.00 H new ATOM 0 HA ALA A 29 6.954 12.074 -1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.688 11.541 -1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.697 12.303 -3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.409 10.547 -3.145 1.00 0.00 H new ATOM 423 N LYS A 30 6.926 10.202 0.574 1.00 0.00 N ATOM 424 CA LYS A 30 6.774 9.152 1.574 1.00 0.00 C ATOM 425 C LYS A 30 5.580 9.432 2.480 1.00 0.00 C ATOM 426 O LYS A 30 5.647 10.279 3.371 1.00 0.00 O ATOM 427 CB LYS A 30 8.046 9.025 2.412 1.00 0.00 C ATOM 428 CG LYS A 30 8.664 10.361 2.787 1.00 0.00 C ATOM 429 CD LYS A 30 9.671 10.815 1.744 1.00 0.00 C ATOM 430 CE LYS A 30 10.954 10.003 1.817 1.00 0.00 C ATOM 431 NZ LYS A 30 11.406 9.802 3.222 1.00 0.00 N ATOM 0 H LYS A 30 7.305 11.077 0.935 1.00 0.00 H new ATOM 0 HA LYS A 30 6.598 8.212 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.817 8.472 3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.779 8.438 1.858 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.880 11.111 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.154 10.278 3.757 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.235 10.719 0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.899 11.871 1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.797 9.034 1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.737 10.510 1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.433 9.641 3.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.180 10.648 3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.921 8.977 3.628 1.00 0.00 H new ATOM 445 N GLU A 31 4.488 8.712 2.247 1.00 0.00 N ATOM 446 CA GLU A 31 3.278 8.878 3.043 1.00 0.00 C ATOM 447 C GLU A 31 2.867 7.557 3.681 1.00 0.00 C ATOM 448 O GLU A 31 3.450 6.511 3.396 1.00 0.00 O ATOM 449 CB GLU A 31 2.139 9.418 2.175 1.00 0.00 C ATOM 450 CG GLU A 31 2.551 10.572 1.279 1.00 0.00 C ATOM 451 CD GLU A 31 2.726 10.154 -0.168 1.00 0.00 C ATOM 452 OE1 GLU A 31 3.841 9.725 -0.531 1.00 0.00 O ATOM 453 OE2 GLU A 31 1.747 10.254 -0.938 1.00 0.00 O ATOM 0 H GLU A 31 4.416 8.007 1.513 1.00 0.00 H new ATOM 0 HA GLU A 31 3.488 9.595 3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.751 8.609 1.556 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.324 9.744 2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 31 1.799 11.359 1.337 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.485 10.996 1.646 1.00 0.00 H new ATOM 460 N GLU A 32 1.861 7.612 4.546 1.00 0.00 N ATOM 461 CA GLU A 32 1.377 6.418 5.227 1.00 0.00 C ATOM 462 C GLU A 32 0.000 6.015 4.729 1.00 0.00 C ATOM 463 O GLU A 32 -0.727 6.823 4.151 1.00 0.00 O ATOM 464 CB GLU A 32 1.319 6.648 6.736 1.00 0.00 C ATOM 465 CG GLU A 32 2.685 6.714 7.391 1.00 0.00 C ATOM 466 CD GLU A 32 3.579 5.565 6.978 1.00 0.00 C ATOM 467 OE1 GLU A 32 3.182 4.401 7.191 1.00 0.00 O ATOM 468 OE2 GLU A 32 4.669 5.830 6.431 1.00 0.00 O ATOM 0 H GLU A 32 1.366 8.469 4.792 1.00 0.00 H new ATOM 0 HA GLU A 32 2.077 5.612 5.007 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.785 7.577 6.934 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.743 5.845 7.196 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.165 7.657 7.129 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.566 6.707 8.474 1.00 0.00 H new ATOM 475 N HIS A 33 -0.358 4.761 4.973 1.00 0.00 N ATOM 476 CA HIS A 33 -1.663 4.252 4.562 1.00 0.00 C ATOM 477 C HIS A 33 -2.051 3.018 5.365 1.00 0.00 C ATOM 478 O HIS A 33 -1.195 2.235 5.773 1.00 0.00 O ATOM 479 CB HIS A 33 -1.677 3.894 3.073 1.00 0.00 C ATOM 480 CG HIS A 33 -0.965 4.867 2.189 1.00 0.00 C ATOM 481 ND1 HIS A 33 0.408 4.963 2.124 1.00 0.00 N ATOM 482 CD2 HIS A 33 -1.445 5.766 1.300 1.00 0.00 C ATOM 483 CE1 HIS A 33 0.740 5.877 1.233 1.00 0.00 C ATOM 484 NE2 HIS A 33 -0.366 6.380 0.717 1.00 0.00 N ATOM 0 H HIS A 33 0.232 4.080 5.451 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.384 5.048 4.749 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.225 2.910 2.946 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.713 3.814 2.742 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.485 5.964 1.088 1.00 0.00 H new ATOM 0 HE1 HIS A 33 1.747 6.165 0.970 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.411 7.106 0.002 1.00 0.00 H new ATOM 493 N ARG A 34 -3.350 2.842 5.565 1.00 0.00 N ATOM 494 CA ARG A 34 -3.857 1.688 6.292 1.00 0.00 C ATOM 495 C ARG A 34 -4.241 0.586 5.313 1.00 0.00 C ATOM 496 O ARG A 34 -3.849 -0.569 5.475 1.00 0.00 O ATOM 497 CB ARG A 34 -5.064 2.069 7.145 1.00 0.00 C ATOM 498 CG ARG A 34 -4.870 3.351 7.941 1.00 0.00 C ATOM 499 CD ARG A 34 -5.154 3.140 9.420 1.00 0.00 C ATOM 500 NE ARG A 34 -4.006 2.568 10.124 1.00 0.00 N ATOM 501 CZ ARG A 34 -3.762 2.749 11.420 1.00 0.00 C ATOM 502 NH1 ARG A 34 -4.598 3.459 12.171 1.00 0.00 N ATOM 503 NH2 ARG A 34 -2.684 2.210 11.972 1.00 0.00 N ATOM 0 H ARG A 34 -4.071 3.483 5.234 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.070 1.326 6.953 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -5.934 2.182 6.498 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.283 1.253 7.834 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.848 3.708 7.813 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -5.529 4.126 7.550 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.421 4.093 9.877 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.014 2.480 9.533 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.353 1.996 9.589 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.434 3.870 11.755 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.404 3.593 13.163 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.042 1.657 11.404 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.496 2.348 12.965 1.00 0.00 H new ATOM 517 N ASN A 35 -4.997 0.959 4.283 1.00 0.00 N ATOM 518 CA ASN A 35 -5.414 0.007 3.263 1.00 0.00 C ATOM 519 C ASN A 35 -4.281 -0.226 2.276 1.00 0.00 C ATOM 520 O ASN A 35 -4.387 0.092 1.089 1.00 0.00 O ATOM 521 CB ASN A 35 -6.666 0.505 2.534 1.00 0.00 C ATOM 522 CG ASN A 35 -7.836 -0.455 2.660 1.00 0.00 C ATOM 523 OD1 ASN A 35 -8.590 -0.655 1.708 1.00 0.00 O ATOM 524 ND2 ASN A 35 -7.993 -1.055 3.834 1.00 0.00 N ATOM 0 H ASN A 35 -5.331 1.911 4.135 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.659 -0.938 3.749 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -6.953 1.477 2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.433 0.652 1.479 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.762 -1.711 3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.345 -0.860 4.597 1.00 0.00 H new ATOM 531 N MET A 36 -3.194 -0.791 2.784 1.00 0.00 N ATOM 532 CA MET A 36 -2.022 -1.085 1.973 1.00 0.00 C ATOM 533 C MET A 36 -2.417 -1.785 0.674 1.00 0.00 C ATOM 534 O MET A 36 -1.691 -1.728 -0.318 1.00 0.00 O ATOM 535 CB MET A 36 -1.039 -1.935 2.794 1.00 0.00 C ATOM 536 CG MET A 36 -0.707 -3.291 2.184 1.00 0.00 C ATOM 537 SD MET A 36 0.144 -4.381 3.340 1.00 0.00 S ATOM 538 CE MET A 36 -0.547 -5.966 2.877 1.00 0.00 C ATOM 0 H MET A 36 -3.100 -1.057 3.764 1.00 0.00 H new ATOM 0 HA MET A 36 -1.532 -0.152 1.695 1.00 0.00 H new ATOM 0 HB2 MET A 36 -0.114 -1.373 2.923 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.458 -2.092 3.788 1.00 0.00 H new ATOM 0 HG2 MET A 36 -1.627 -3.770 1.849 1.00 0.00 H new ATOM 0 HG3 MET A 36 -0.084 -3.146 1.302 1.00 0.00 H new ATOM 0 HE1 MET A 36 -1.335 -6.239 3.579 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.963 -5.902 1.872 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.236 -6.724 2.898 1.00 0.00 H new ATOM 548 N CYS A 37 -3.579 -2.435 0.683 1.00 0.00 N ATOM 549 CA CYS A 37 -4.066 -3.128 -0.501 1.00 0.00 C ATOM 550 C CYS A 37 -4.373 -2.126 -1.604 1.00 0.00 C ATOM 551 O CYS A 37 -3.734 -2.124 -2.656 1.00 0.00 O ATOM 552 CB CYS A 37 -5.325 -3.947 -0.185 1.00 0.00 C ATOM 553 SG CYS A 37 -5.374 -4.688 1.481 1.00 0.00 S ATOM 0 H CYS A 37 -4.195 -2.495 1.493 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.285 -3.811 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.197 -3.304 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.414 -4.745 -0.922 1.00 0.00 H new ATOM 558 N ALA A 38 -5.357 -1.272 -1.347 1.00 0.00 N ATOM 559 CA ALA A 38 -5.766 -0.250 -2.306 1.00 0.00 C ATOM 560 C ALA A 38 -4.569 0.532 -2.832 1.00 0.00 C ATOM 561 O ALA A 38 -4.611 1.078 -3.934 1.00 0.00 O ATOM 562 CB ALA A 38 -6.775 0.693 -1.671 1.00 0.00 C ATOM 0 H ALA A 38 -5.890 -1.267 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.233 -0.753 -3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.072 1.450 -2.397 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.653 0.128 -1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.325 1.177 -0.804 1.00 0.00 H new ATOM 568 N LEU A 39 -3.501 0.581 -2.045 1.00 0.00 N ATOM 569 CA LEU A 39 -2.299 1.295 -2.451 1.00 0.00 C ATOM 570 C LEU A 39 -1.512 0.481 -3.469 1.00 0.00 C ATOM 571 O LEU A 39 -1.094 0.994 -4.503 1.00 0.00 O ATOM 572 CB LEU A 39 -1.417 1.593 -1.234 1.00 0.00 C ATOM 573 CG LEU A 39 -1.135 3.073 -0.943 1.00 0.00 C ATOM 574 CD1 LEU A 39 0.234 3.227 -0.303 1.00 0.00 C ATOM 575 CD2 LEU A 39 -1.223 3.920 -2.208 1.00 0.00 C ATOM 0 H LEU A 39 -3.443 0.138 -1.128 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.601 2.236 -2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.889 1.156 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.463 1.084 -1.370 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.898 3.429 -0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.424 4.281 -0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.264 2.667 0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.997 2.844 -0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.018 4.962 -1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.491 3.567 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.224 3.838 -2.632 1.00 0.00 H new ATOM 587 N CYS A 40 -1.319 -0.791 -3.165 1.00 0.00 N ATOM 588 CA CYS A 40 -0.580 -1.679 -4.052 1.00 0.00 C ATOM 589 C CYS A 40 -1.320 -1.852 -5.373 1.00 0.00 C ATOM 590 O CYS A 40 -0.708 -2.092 -6.411 1.00 0.00 O ATOM 591 CB CYS A 40 -0.351 -3.038 -3.385 1.00 0.00 C ATOM 592 SG CYS A 40 0.415 -4.290 -4.472 1.00 0.00 S ATOM 0 H CYS A 40 -1.662 -1.233 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 40 0.391 -1.228 -4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.283 -2.898 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.307 -3.420 -3.028 1.00 0.00 H new ATOM 597 N CYS A 41 -2.641 -1.732 -5.330 1.00 0.00 N ATOM 598 CA CYS A 41 -3.450 -1.878 -6.524 1.00 0.00 C ATOM 599 C CYS A 41 -3.651 -0.539 -7.226 1.00 0.00 C ATOM 600 O CYS A 41 -3.692 -0.467 -8.454 1.00 0.00 O ATOM 601 CB CYS A 41 -4.796 -2.498 -6.158 1.00 0.00 C ATOM 602 SG CYS A 41 -6.165 -1.317 -5.901 1.00 0.00 S ATOM 0 H CYS A 41 -3.170 -1.534 -4.481 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.926 -2.536 -7.217 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.083 -3.193 -6.948 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.670 -3.084 -5.248 1.00 0.00 H new ATOM 607 N GLU A 42 -3.808 0.511 -6.432 1.00 0.00 N ATOM 608 CA GLU A 42 -4.046 1.850 -6.976 1.00 0.00 C ATOM 609 C GLU A 42 -2.855 2.792 -6.787 1.00 0.00 C ATOM 610 O GLU A 42 -3.038 4.004 -6.669 1.00 0.00 O ATOM 611 CB GLU A 42 -5.290 2.465 -6.333 1.00 0.00 C ATOM 612 CG GLU A 42 -6.066 3.384 -7.263 1.00 0.00 C ATOM 613 CD GLU A 42 -7.539 3.454 -6.917 1.00 0.00 C ATOM 614 OE1 GLU A 42 -7.899 4.224 -6.001 1.00 0.00 O ATOM 615 OE2 GLU A 42 -8.336 2.740 -7.563 1.00 0.00 O ATOM 0 H GLU A 42 -3.776 0.467 -5.413 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.195 1.729 -8.049 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.948 1.664 -5.996 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.991 3.026 -5.448 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.638 4.386 -7.218 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.954 3.035 -8.289 1.00 0.00 H new ATOM 622 N HIS A 43 -1.643 2.250 -6.772 1.00 0.00 N ATOM 623 CA HIS A 43 -0.451 3.082 -6.612 1.00 0.00 C ATOM 624 C HIS A 43 -0.071 3.743 -7.936 1.00 0.00 C ATOM 625 O HIS A 43 -0.544 3.339 -8.998 1.00 0.00 O ATOM 626 CB HIS A 43 0.731 2.262 -6.085 1.00 0.00 C ATOM 627 CG HIS A 43 0.885 0.930 -6.746 1.00 0.00 C ATOM 628 ND1 HIS A 43 0.396 0.652 -8.005 1.00 0.00 N ATOM 629 CD2 HIS A 43 1.497 -0.201 -6.324 1.00 0.00 C ATOM 630 CE1 HIS A 43 0.701 -0.592 -8.329 1.00 0.00 C ATOM 631 NE2 HIS A 43 1.370 -1.131 -7.327 1.00 0.00 N ATOM 0 H HIS A 43 -1.458 1.251 -6.867 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.688 3.857 -5.883 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.648 2.834 -6.224 1.00 0.00 H new ATOM 0 HB3 HIS A 43 0.608 2.113 -5.012 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.121 1.305 -8.594 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.993 -0.345 -5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.446 -1.084 -9.256 1.00 0.00 H new ATOM 640 N PRO A 44 0.788 4.777 -7.891 1.00 0.00 N ATOM 641 CA PRO A 44 1.227 5.499 -9.092 1.00 0.00 C ATOM 642 C PRO A 44 1.846 4.575 -10.136 1.00 0.00 C ATOM 643 O PRO A 44 1.702 4.797 -11.338 1.00 0.00 O ATOM 644 CB PRO A 44 2.277 6.479 -8.560 1.00 0.00 C ATOM 645 CG PRO A 44 1.935 6.654 -7.121 1.00 0.00 C ATOM 646 CD PRO A 44 1.398 5.328 -6.666 1.00 0.00 C ATOM 0 HA PRO A 44 0.391 5.982 -9.599 1.00 0.00 H new ATOM 0 HB2 PRO A 44 3.285 6.084 -8.682 1.00 0.00 H new ATOM 0 HB3 PRO A 44 2.240 7.428 -9.094 1.00 0.00 H new ATOM 0 HG2 PRO A 44 2.813 6.940 -6.542 1.00 0.00 H new ATOM 0 HG3 PRO A 44 1.195 7.443 -6.988 1.00 0.00 H new ATOM 0 HD2 PRO A 44 2.189 4.682 -6.284 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.665 5.442 -5.867 1.00 0.00 H new ATOM 654 N GLY A 45 2.539 3.543 -9.669 1.00 0.00 N ATOM 655 CA GLY A 45 3.173 2.604 -10.574 1.00 0.00 C ATOM 656 C GLY A 45 4.077 1.628 -9.850 1.00 0.00 C ATOM 657 O GLY A 45 5.269 1.537 -10.146 1.00 0.00 O ATOM 0 H GLY A 45 2.673 3.340 -8.678 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.406 2.051 -11.116 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.754 3.153 -11.315 1.00 0.00 H new ATOM 661 N GLY A 46 3.510 0.902 -8.894 1.00 0.00 N ATOM 662 CA GLY A 46 4.286 -0.059 -8.134 1.00 0.00 C ATOM 663 C GLY A 46 5.461 0.581 -7.429 1.00 0.00 C ATOM 664 O GLY A 46 6.580 0.073 -7.488 1.00 0.00 O ATOM 0 H GLY A 46 2.526 0.962 -8.632 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.643 -0.542 -7.398 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.648 -0.840 -8.802 1.00 0.00 H new ATOM 668 N PHE A 47 5.202 1.693 -6.752 1.00 0.00 N ATOM 669 CA PHE A 47 6.243 2.398 -6.020 1.00 0.00 C ATOM 670 C PHE A 47 6.822 1.483 -4.936 1.00 0.00 C ATOM 671 O PHE A 47 7.372 0.432 -5.252 1.00 0.00 O ATOM 672 CB PHE A 47 5.676 3.694 -5.424 1.00 0.00 C ATOM 673 CG PHE A 47 4.385 3.528 -4.657 1.00 0.00 C ATOM 674 CD1 PHE A 47 3.912 2.271 -4.301 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.648 4.641 -4.286 1.00 0.00 C ATOM 676 CE1 PHE A 47 2.734 2.132 -3.594 1.00 0.00 C ATOM 677 CE2 PHE A 47 2.468 4.507 -3.579 1.00 0.00 C ATOM 678 CZ PHE A 47 2.011 3.251 -3.232 1.00 0.00 C ATOM 0 H PHE A 47 4.280 2.125 -6.696 1.00 0.00 H new ATOM 0 HA PHE A 47 7.052 2.670 -6.698 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.423 4.129 -4.760 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.513 4.408 -6.232 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.473 1.391 -4.581 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.000 5.626 -4.553 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.378 1.148 -3.324 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.904 5.384 -3.298 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.090 3.144 -2.679 1.00 0.00 H new ATOM 688 N GLU A 48 6.702 1.863 -3.668 1.00 0.00 N ATOM 689 CA GLU A 48 7.212 1.035 -2.583 1.00 0.00 C ATOM 690 C GLU A 48 6.560 1.424 -1.266 1.00 0.00 C ATOM 691 O GLU A 48 5.906 2.463 -1.163 1.00 0.00 O ATOM 692 CB GLU A 48 8.728 1.162 -2.491 1.00 0.00 C ATOM 693 CG GLU A 48 9.210 2.548 -2.091 1.00 0.00 C ATOM 694 CD GLU A 48 10.719 2.681 -2.159 1.00 0.00 C ATOM 695 OE1 GLU A 48 11.412 1.981 -1.392 1.00 0.00 O ATOM 696 OE2 GLU A 48 11.208 3.485 -2.979 1.00 0.00 O ATOM 0 H GLU A 48 6.260 2.732 -3.369 1.00 0.00 H new ATOM 0 HA GLU A 48 6.965 -0.006 -2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 48 9.100 0.437 -1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.163 0.902 -3.456 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.753 3.291 -2.745 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.875 2.767 -1.077 1.00 0.00 H new ATOM 703 N TYR A 49 6.738 0.577 -0.273 1.00 0.00 N ATOM 704 CA TYR A 49 6.173 0.797 1.046 1.00 0.00 C ATOM 705 C TYR A 49 6.953 0.032 2.082 1.00 0.00 C ATOM 706 O TYR A 49 7.668 -0.920 1.771 1.00 0.00 O ATOM 707 CB TYR A 49 4.733 0.353 1.088 1.00 0.00 C ATOM 708 CG TYR A 49 4.492 -0.964 0.431 1.00 0.00 C ATOM 709 CD1 TYR A 49 4.979 -2.126 1.000 1.00 0.00 C ATOM 710 CD2 TYR A 49 3.779 -1.048 -0.749 1.00 0.00 C ATOM 711 CE1 TYR A 49 4.765 -3.346 0.410 1.00 0.00 C ATOM 712 CE2 TYR A 49 3.557 -2.261 -1.348 1.00 0.00 C ATOM 713 CZ TYR A 49 4.050 -3.408 -0.770 1.00 0.00 C ATOM 714 OH TYR A 49 3.831 -4.613 -1.380 1.00 0.00 O ATOM 0 H TYR A 49 7.278 -0.284 -0.356 1.00 0.00 H new ATOM 0 HA TYR A 49 6.227 1.864 1.261 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.410 0.295 2.127 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.115 1.109 0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.537 -2.073 1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.392 -0.148 -1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 49 5.151 -4.247 0.863 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.997 -2.316 -2.270 1.00 0.00 H new ATOM 0 HH TYR A 49 3.496 -4.464 -2.289 1.00 0.00 H new ATOM 724 N SER A 50 6.795 0.448 3.313 1.00 0.00 N ATOM 725 CA SER A 50 7.467 -0.201 4.419 1.00 0.00 C ATOM 726 C SER A 50 6.531 -0.293 5.606 1.00 0.00 C ATOM 727 O SER A 50 6.378 0.660 6.371 1.00 0.00 O ATOM 728 CB SER A 50 8.741 0.550 4.782 1.00 0.00 C ATOM 729 OG SER A 50 8.599 1.941 4.562 1.00 0.00 O ATOM 0 H SER A 50 6.205 1.236 3.579 1.00 0.00 H new ATOM 0 HA SER A 50 7.749 -1.211 4.123 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.987 0.368 5.828 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.572 0.169 4.188 1.00 0.00 H new ATOM 0 HG SER A 50 9.432 2.397 4.805 1.00 0.00 H new ATOM 735 N ASN A 51 5.881 -1.441 5.734 1.00 0.00 N ATOM 736 CA ASN A 51 4.922 -1.659 6.805 1.00 0.00 C ATOM 737 C ASN A 51 5.469 -1.194 8.155 1.00 0.00 C ATOM 738 O ASN A 51 6.614 -1.478 8.505 1.00 0.00 O ATOM 739 CB ASN A 51 4.534 -3.130 6.900 1.00 0.00 C ATOM 740 CG ASN A 51 4.135 -3.717 5.561 1.00 0.00 C ATOM 741 OD1 ASN A 51 4.988 -4.070 4.747 1.00 0.00 O ATOM 742 ND2 ASN A 51 2.833 -3.825 5.328 1.00 0.00 N ATOM 0 H ASN A 51 6.001 -2.237 5.107 1.00 0.00 H new ATOM 0 HA ASN A 51 4.039 -1.067 6.563 1.00 0.00 H new ATOM 0 HB2 ASN A 51 5.372 -3.697 7.306 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.706 -3.239 7.601 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.504 -4.214 4.444 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.162 -3.519 6.032 1.00 0.00 H new ATOM 749 N GLY A 52 4.635 -0.489 8.913 1.00 0.00 N ATOM 750 CA GLY A 52 5.043 -0.004 10.223 1.00 0.00 C ATOM 751 C GLY A 52 4.785 1.482 10.402 1.00 0.00 C ATOM 752 O GLY A 52 4.666 2.209 9.426 1.00 0.00 O ATOM 0 H GLY A 52 3.682 -0.244 8.645 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.507 -0.557 10.994 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.105 -0.204 10.366 1.00 0.00 H new ATOM 756 N PRO A 53 4.680 1.965 11.650 1.00 0.00 N ATOM 757 CA PRO A 53 4.422 3.384 11.929 1.00 0.00 C ATOM 758 C PRO A 53 5.597 4.290 11.564 1.00 0.00 C ATOM 759 O PRO A 53 6.671 4.206 12.159 1.00 0.00 O ATOM 760 CB PRO A 53 4.179 3.411 13.440 1.00 0.00 C ATOM 761 CG PRO A 53 4.898 2.215 13.960 1.00 0.00 C ATOM 762 CD PRO A 53 4.782 1.171 12.886 1.00 0.00 C ATOM 0 HA PRO A 53 3.588 3.761 11.337 1.00 0.00 H new ATOM 0 HB2 PRO A 53 4.562 4.329 13.886 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.115 3.365 13.671 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.942 2.447 14.169 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.455 1.867 14.893 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.650 0.512 12.870 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.905 0.540 13.032 1.00 0.00 H new ATOM 770 N CYS A 54 5.370 5.174 10.595 1.00 0.00 N ATOM 771 CA CYS A 54 6.389 6.121 10.155 1.00 0.00 C ATOM 772 C CYS A 54 5.887 7.550 10.341 1.00 0.00 C ATOM 773 O CYS A 54 6.591 8.407 10.875 1.00 0.00 O ATOM 774 CB CYS A 54 6.749 5.898 8.683 1.00 0.00 C ATOM 775 SG CYS A 54 7.381 4.234 8.290 1.00 0.00 S ATOM 0 H CYS A 54 4.483 5.253 10.097 1.00 0.00 H new ATOM 0 HA CYS A 54 7.281 5.961 10.760 1.00 0.00 H new ATOM 0 HB2 CYS A 54 5.864 6.087 8.075 1.00 0.00 H new ATOM 0 HB3 CYS A 54 7.499 6.634 8.392 1.00 0.00 H new ATOM 780 N GLU A 55 4.656 7.791 9.895 1.00 0.00 N ATOM 781 CA GLU A 55 4.035 9.109 10.002 1.00 0.00 C ATOM 782 C GLU A 55 3.638 9.404 11.446 1.00 0.00 C ATOM 783 O GLU A 55 3.154 8.477 12.127 1.00 0.00 O ATOM 784 CB GLU A 55 2.803 9.189 9.091 1.00 0.00 C ATOM 785 CG GLU A 55 2.027 10.491 9.220 1.00 0.00 C ATOM 786 CD GLU A 55 2.065 11.324 7.952 1.00 0.00 C ATOM 787 OE1 GLU A 55 2.184 10.734 6.859 1.00 0.00 O ATOM 788 OE2 GLU A 55 1.974 12.565 8.054 1.00 0.00 O ATOM 789 OXT GLU A 55 3.815 10.562 11.881 1.00 0.00 O ATOM 0 H GLU A 55 4.066 7.086 9.453 1.00 0.00 H new ATOM 0 HA GLU A 55 4.761 9.857 9.684 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.120 9.067 8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.138 8.356 9.321 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.990 10.268 9.472 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.437 11.074 10.045 1.00 0.00 H new