USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 THR OG1 : rot 180:sc= 0.118 USER MOD Set 1.2: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 126:sc= -0.199 (180deg=-0.974) USER MOD Single : A 5 THR OG1 : rot 170:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0726 X(o=-0.073,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 107:sc= 0.247 USER MOD Single : A 25 THR OG1 : rot 132:sc= 0.173 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 34:sc= 0.115 USER MOD Single : A 29 SER OG : rot -31:sc= -0.401 USER MOD Single : A 30 HIS : no HD1:sc= -8.39! C(o=-8.4!,f=-11!) 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 35:sc= 0.655 USER MOD Single : A 41 SER OG : rot -55:sc= 1.17 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.54 K(o=-0.54,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.499 -2.513 10.554 1.00 0.00 N ATOM 2 CA ALA A 1 -16.452 -2.600 9.071 1.00 0.00 C ATOM 3 C ALA A 1 -15.923 -3.957 8.619 1.00 0.00 C ATOM 4 O ALA A 1 -14.754 -4.280 8.830 1.00 0.00 O ATOM 5 CB ALA A 1 -15.589 -1.482 8.505 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.862 -1.580 10.836 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.126 -3.255 10.926 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.542 -2.643 10.940 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.468 -2.489 8.692 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.563 -1.557 7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.008 -0.518 8.792 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.576 -1.569 8.899 1.00 0.00 H new ATOM 13 N MET A 2 -16.791 -4.747 7.997 1.00 0.00 N ATOM 14 CA MET A 2 -16.411 -6.070 7.514 1.00 0.00 C ATOM 15 C MET A 2 -16.266 -6.074 5.996 1.00 0.00 C ATOM 16 O MET A 2 -16.525 -7.084 5.341 1.00 0.00 O ATOM 17 CB MET A 2 -17.448 -7.109 7.942 1.00 0.00 C ATOM 18 CG MET A 2 -16.849 -8.465 8.276 1.00 0.00 C ATOM 19 SD MET A 2 -16.489 -8.652 10.033 1.00 0.00 S ATOM 20 CE MET A 2 -18.139 -8.577 10.726 1.00 0.00 C ATOM 0 H MET A 2 -17.762 -4.495 7.815 1.00 0.00 H new ATOM 0 HA MET A 2 -15.447 -6.327 7.953 1.00 0.00 H new ATOM 0 HB2 MET A 2 -17.987 -6.735 8.812 1.00 0.00 H new ATOM 0 HB3 MET A 2 -18.179 -7.231 7.143 1.00 0.00 H new ATOM 0 HG2 MET A 2 -17.539 -9.249 7.965 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.931 -8.603 7.704 1.00 0.00 H new ATOM 0 HE1 MET A 2 -18.313 -9.456 11.347 1.00 0.00 H new ATOM 0 HE2 MET A 2 -18.238 -7.677 11.334 1.00 0.00 H new ATOM 0 HE3 MET A 2 -18.872 -8.552 9.919 1.00 0.00 H new ATOM 30 N ASP A 3 -15.851 -4.939 5.443 1.00 0.00 N ATOM 31 CA ASP A 3 -15.671 -4.813 4.001 1.00 0.00 C ATOM 32 C ASP A 3 -14.193 -4.875 3.630 1.00 0.00 C ATOM 33 O ASP A 3 -13.355 -4.239 4.269 1.00 0.00 O ATOM 34 CB ASP A 3 -16.279 -3.500 3.504 1.00 0.00 C ATOM 35 CG ASP A 3 -16.852 -3.622 2.105 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.033 -3.266 1.914 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.118 -4.072 1.201 1.00 0.00 O ATOM 0 H ASP A 3 -15.633 -4.094 5.971 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.183 -5.647 3.521 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.065 -3.184 4.190 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.516 -2.722 3.515 1.00 0.00 H new ATOM 42 N CYS A 4 -13.881 -5.644 2.592 1.00 0.00 N ATOM 43 CA CYS A 4 -12.504 -5.789 2.135 1.00 0.00 C ATOM 44 C CYS A 4 -11.981 -4.477 1.559 1.00 0.00 C ATOM 45 O CYS A 4 -12.547 -3.934 0.611 1.00 0.00 O ATOM 46 CB CYS A 4 -12.407 -6.897 1.084 1.00 0.00 C ATOM 47 SG CYS A 4 -12.313 -8.577 1.782 1.00 0.00 S ATOM 0 H CYS A 4 -14.563 -6.176 2.052 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.889 -6.058 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.274 -6.836 0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.526 -6.722 0.467 1.00 0.00 H new ATOM 52 N THR A 5 -10.895 -3.973 2.139 1.00 0.00 N ATOM 53 CA THR A 5 -10.293 -2.724 1.685 1.00 0.00 C ATOM 54 C THR A 5 -9.922 -2.803 0.207 1.00 0.00 C ATOM 55 O THR A 5 -9.849 -3.889 -0.368 1.00 0.00 O ATOM 56 CB THR A 5 -9.051 -2.404 2.519 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.346 -2.464 3.903 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.473 -1.035 2.232 1.00 0.00 C ATOM 0 H THR A 5 -10.414 -4.411 2.925 1.00 0.00 H new ATOM 0 HA THR A 5 -11.026 -1.927 1.813 1.00 0.00 H new ATOM 0 HB THR A 5 -8.315 -3.157 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.513 -2.417 4.417 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.595 -0.872 2.857 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.187 -0.973 1.182 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.220 -0.272 2.450 1.00 0.00 H new ATOM 66 N THR A 6 -9.688 -1.645 -0.402 1.00 0.00 N ATOM 67 CA THR A 6 -9.324 -1.583 -1.813 1.00 0.00 C ATOM 68 C THR A 6 -8.264 -0.513 -2.056 1.00 0.00 C ATOM 69 O THR A 6 -8.360 0.598 -1.536 1.00 0.00 O ATOM 70 CB THR A 6 -10.560 -1.297 -2.668 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.404 -0.355 -2.030 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.385 -2.531 -2.959 1.00 0.00 C ATOM 0 H THR A 6 -9.744 -0.737 0.059 1.00 0.00 H new ATOM 0 HA THR A 6 -8.909 -2.550 -2.098 1.00 0.00 H new ATOM 0 HB THR A 6 -10.175 -0.907 -3.611 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.188 -0.184 -2.593 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.246 -2.258 -3.569 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.776 -3.258 -3.496 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.729 -2.968 -2.022 1.00 0.00 H new ATOM 80 N GLY A 7 -7.254 -0.857 -2.850 1.00 0.00 N ATOM 81 CA GLY A 7 -6.191 0.086 -3.148 1.00 0.00 C ATOM 82 C GLY A 7 -4.924 -0.599 -3.625 1.00 0.00 C ATOM 83 O GLY A 7 -4.840 -1.827 -3.618 1.00 0.00 O ATOM 0 H GLY A 7 -7.153 -1.771 -3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.533 0.784 -3.912 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.970 0.673 -2.256 1.00 0.00 H new ATOM 87 N PRO A 8 -3.910 0.176 -4.049 1.00 0.00 N ATOM 88 CA PRO A 8 -2.639 -0.376 -4.532 1.00 0.00 C ATOM 89 C PRO A 8 -1.876 -1.127 -3.443 1.00 0.00 C ATOM 90 O PRO A 8 -0.938 -1.870 -3.733 1.00 0.00 O ATOM 91 CB PRO A 8 -1.853 0.859 -4.984 1.00 0.00 C ATOM 92 CG PRO A 8 -2.471 1.999 -4.250 1.00 0.00 C ATOM 93 CD PRO A 8 -3.923 1.649 -4.092 1.00 0.00 C ATOM 0 HA PRO A 8 -2.794 -1.108 -5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.794 0.763 -4.744 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.924 0.999 -6.063 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.996 2.142 -3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.352 2.930 -4.804 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.343 2.075 -3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.520 2.023 -4.924 1.00 0.00 H new ATOM 101 N CYS A 9 -2.281 -0.934 -2.190 1.00 0.00 N ATOM 102 CA CYS A 9 -1.628 -1.600 -1.068 1.00 0.00 C ATOM 103 C CYS A 9 -2.596 -2.528 -0.341 1.00 0.00 C ATOM 104 O CYS A 9 -2.682 -2.516 0.887 1.00 0.00 O ATOM 105 CB CYS A 9 -1.062 -0.572 -0.089 1.00 0.00 C ATOM 106 SG CYS A 9 -0.062 -1.304 1.247 1.00 0.00 S ATOM 0 H CYS A 9 -3.055 -0.324 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.810 -2.199 -1.468 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.449 0.142 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.886 -0.011 0.352 1.00 0.00 H new ATOM 111 N CYS A 10 -3.320 -3.335 -1.106 1.00 0.00 N ATOM 112 CA CYS A 10 -4.278 -4.274 -0.537 1.00 0.00 C ATOM 113 C CYS A 10 -3.879 -5.710 -0.864 1.00 0.00 C ATOM 114 O CYS A 10 -3.397 -5.995 -1.961 1.00 0.00 O ATOM 115 CB CYS A 10 -5.685 -3.983 -1.070 1.00 0.00 C ATOM 116 SG CYS A 10 -6.777 -3.095 0.092 1.00 0.00 S ATOM 0 H CYS A 10 -3.262 -3.358 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.279 -4.153 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.597 -3.396 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.158 -4.927 -1.341 1.00 0.00 H new ATOM 121 N ARG A 11 -4.080 -6.610 0.092 1.00 0.00 N ATOM 122 CA ARG A 11 -3.737 -8.016 -0.097 1.00 0.00 C ATOM 123 C ARG A 11 -4.918 -8.793 -0.673 1.00 0.00 C ATOM 124 O ARG A 11 -5.228 -9.896 -0.221 1.00 0.00 O ATOM 125 CB ARG A 11 -3.298 -8.638 1.230 1.00 0.00 C ATOM 126 CG ARG A 11 -2.281 -9.756 1.070 1.00 0.00 C ATOM 127 CD ARG A 11 -1.292 -9.778 2.224 1.00 0.00 C ATOM 128 NE ARG A 11 -0.628 -11.073 2.351 1.00 0.00 N ATOM 129 CZ ARG A 11 0.504 -11.263 3.026 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.101 -10.245 3.635 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.041 -12.474 3.092 1.00 0.00 N ATOM 0 H ARG A 11 -4.478 -6.392 1.005 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.911 -8.071 -0.806 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.873 -7.860 1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.175 -9.027 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.798 -10.714 1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.743 -9.628 0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.543 -9.000 2.075 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.813 -9.545 3.153 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.057 -11.879 1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.693 -9.312 3.587 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.968 -10.397 4.151 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.587 -13.259 2.626 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.908 -12.620 3.609 1.00 0.00 H new ATOM 145 N GLN A 12 -5.573 -8.211 -1.674 1.00 0.00 N ATOM 146 CA GLN A 12 -6.722 -8.844 -2.318 1.00 0.00 C ATOM 147 C GLN A 12 -7.947 -8.850 -1.403 1.00 0.00 C ATOM 148 O GLN A 12 -8.982 -9.417 -1.753 1.00 0.00 O ATOM 149 CB GLN A 12 -6.379 -10.276 -2.732 1.00 0.00 C ATOM 150 CG GLN A 12 -5.024 -10.407 -3.408 1.00 0.00 C ATOM 151 CD GLN A 12 -5.058 -9.994 -4.867 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.366 -9.062 -5.276 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.867 -10.688 -5.659 1.00 0.00 N ATOM 0 H GLN A 12 -5.327 -7.299 -2.058 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.964 -8.259 -3.205 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.398 -10.915 -1.849 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.150 -10.644 -3.409 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.296 -9.793 -2.877 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.684 -11.440 -3.334 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.422 -11.453 -5.276 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.933 -10.456 -6.650 1.00 0.00 H new ATOM 162 N CYS A 13 -7.833 -8.216 -0.235 1.00 0.00 N ATOM 163 CA CYS A 13 -8.942 -8.155 0.716 1.00 0.00 C ATOM 164 C CYS A 13 -8.486 -7.612 2.069 1.00 0.00 C ATOM 165 O CYS A 13 -9.272 -7.007 2.798 1.00 0.00 O ATOM 166 CB CYS A 13 -9.574 -9.540 0.901 1.00 0.00 C ATOM 167 SG CYS A 13 -11.313 -9.637 0.368 1.00 0.00 S ATOM 0 H CYS A 13 -6.986 -7.739 0.074 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.687 -7.474 0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.992 -10.272 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.511 -9.820 1.953 1.00 0.00 H new ATOM 172 N LYS A 14 -7.218 -7.836 2.408 1.00 0.00 N ATOM 173 CA LYS A 14 -6.681 -7.369 3.680 1.00 0.00 C ATOM 174 C LYS A 14 -5.622 -6.294 3.467 1.00 0.00 C ATOM 175 O LYS A 14 -4.754 -6.424 2.605 1.00 0.00 O ATOM 176 CB LYS A 14 -6.084 -8.539 4.464 1.00 0.00 C ATOM 177 CG LYS A 14 -6.242 -8.405 5.970 1.00 0.00 C ATOM 178 CD LYS A 14 -5.052 -8.995 6.709 1.00 0.00 C ATOM 179 CE LYS A 14 -5.193 -8.831 8.214 1.00 0.00 C ATOM 180 NZ LYS A 14 -3.874 -8.870 8.904 1.00 0.00 N ATOM 0 H LYS A 14 -6.548 -8.335 1.822 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.501 -6.934 4.252 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.559 -9.464 4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.024 -8.623 4.224 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.350 -7.353 6.233 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.155 -8.909 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.959 -10.053 6.464 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.136 -8.508 6.373 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.688 -7.884 8.431 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.832 -9.622 8.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.014 -8.755 9.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.412 -9.783 8.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.273 -8.099 8.548 1.00 0.00 H new ATOM 194 N LEU A 15 -5.699 -5.234 4.265 1.00 0.00 N ATOM 195 CA LEU A 15 -4.745 -4.135 4.173 1.00 0.00 C ATOM 196 C LEU A 15 -3.316 -4.652 4.295 1.00 0.00 C ATOM 197 O LEU A 15 -2.911 -5.135 5.352 1.00 0.00 O ATOM 198 CB LEU A 15 -5.025 -3.104 5.268 1.00 0.00 C ATOM 199 CG LEU A 15 -4.838 -1.644 4.853 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.928 -0.772 5.461 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.460 -1.146 5.264 1.00 0.00 C ATOM 0 H LEU A 15 -6.413 -5.113 4.983 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.859 -3.660 3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.049 -3.237 5.617 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.371 -3.311 6.115 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.916 -1.581 3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.779 0.263 5.155 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.903 -1.115 5.116 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.883 -0.839 6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.344 -0.105 4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.353 -1.223 6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.695 -1.752 4.780 1.00 0.00 H new ATOM 213 N LYS A 16 -2.558 -4.553 3.207 1.00 0.00 N ATOM 214 CA LYS A 16 -1.175 -5.018 3.195 1.00 0.00 C ATOM 215 C LYS A 16 -0.414 -4.506 4.420 1.00 0.00 C ATOM 216 O LYS A 16 -0.671 -3.403 4.902 1.00 0.00 O ATOM 217 CB LYS A 16 -0.473 -4.563 1.913 1.00 0.00 C ATOM 218 CG LYS A 16 0.248 -5.685 1.184 1.00 0.00 C ATOM 219 CD LYS A 16 0.230 -5.473 -0.321 1.00 0.00 C ATOM 220 CE LYS A 16 0.165 -6.795 -1.069 1.00 0.00 C ATOM 221 NZ LYS A 16 0.783 -6.699 -2.421 1.00 0.00 N ATOM 0 H LYS A 16 -2.877 -4.156 2.324 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.184 -6.107 3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.210 -4.120 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.245 -3.781 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.279 -5.743 1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.223 -6.638 1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.628 -4.858 -0.593 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.123 -4.926 -0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.675 -7.565 -0.490 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.875 -7.106 -1.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.718 -7.621 -2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.280 -5.982 -2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.782 -6.427 -2.327 1.00 0.00 H new ATOM 235 N PRO A 17 0.531 -5.305 4.944 1.00 0.00 N ATOM 236 CA PRO A 17 1.324 -4.928 6.122 1.00 0.00 C ATOM 237 C PRO A 17 2.189 -3.696 5.878 1.00 0.00 C ATOM 238 O PRO A 17 2.717 -3.502 4.783 1.00 0.00 O ATOM 239 CB PRO A 17 2.210 -6.153 6.374 1.00 0.00 C ATOM 240 CG PRO A 17 2.233 -6.890 5.079 1.00 0.00 C ATOM 241 CD PRO A 17 0.899 -6.638 4.437 1.00 0.00 C ATOM 0 HA PRO A 17 0.684 -4.666 6.965 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.214 -5.857 6.677 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.806 -6.774 7.174 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.045 -6.537 4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.394 -7.956 5.239 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.966 -6.651 3.349 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.166 -7.394 4.720 1.00 0.00 H new ATOM 249 N ALA A 18 2.337 -2.872 6.911 1.00 0.00 N ATOM 250 CA ALA A 18 3.147 -1.664 6.816 1.00 0.00 C ATOM 251 C ALA A 18 4.585 -2.005 6.446 1.00 0.00 C ATOM 252 O ALA A 18 4.966 -3.175 6.412 1.00 0.00 O ATOM 253 CB ALA A 18 3.106 -0.895 8.128 1.00 0.00 C ATOM 0 H ALA A 18 1.906 -3.020 7.824 1.00 0.00 H new ATOM 0 HA ALA A 18 2.732 -1.035 6.029 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.716 0.005 8.042 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.077 -0.616 8.354 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.496 -1.522 8.930 1.00 0.00 H new ATOM 259 N GLY A 19 5.381 -0.979 6.165 1.00 0.00 N ATOM 260 CA GLY A 19 6.767 -1.198 5.796 1.00 0.00 C ATOM 261 C GLY A 19 6.908 -2.075 4.566 1.00 0.00 C ATOM 262 O GLY A 19 7.977 -2.630 4.311 1.00 0.00 O ATOM 0 H GLY A 19 5.092 -0.001 6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.247 -0.237 5.610 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.293 -1.661 6.631 1.00 0.00 H new ATOM 266 N THR A 20 5.827 -2.200 3.801 1.00 0.00 N ATOM 267 CA THR A 20 5.832 -3.011 2.592 1.00 0.00 C ATOM 268 C THR A 20 5.541 -2.148 1.370 1.00 0.00 C ATOM 269 O THR A 20 4.574 -1.386 1.353 1.00 0.00 O ATOM 270 CB THR A 20 4.794 -4.131 2.702 1.00 0.00 C ATOM 271 OG1 THR A 20 5.064 -4.956 3.821 1.00 0.00 O ATOM 272 CG2 THR A 20 4.737 -5.022 1.479 1.00 0.00 C ATOM 0 H THR A 20 4.935 -1.748 4.000 1.00 0.00 H new ATOM 0 HA THR A 20 6.821 -3.455 2.478 1.00 0.00 H new ATOM 0 HB THR A 20 3.835 -3.624 2.805 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.406 -4.778 4.525 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.981 -5.793 1.626 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.481 -4.424 0.605 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.709 -5.491 1.325 1.00 0.00 H new ATOM 280 N THR A 21 6.385 -2.267 0.351 1.00 0.00 N ATOM 281 CA THR A 21 6.218 -1.491 -0.872 1.00 0.00 C ATOM 282 C THR A 21 4.823 -1.683 -1.457 1.00 0.00 C ATOM 283 O THR A 21 4.369 -2.811 -1.649 1.00 0.00 O ATOM 284 CB THR A 21 7.280 -1.879 -1.903 1.00 0.00 C ATOM 285 OG1 THR A 21 8.078 -2.949 -1.428 1.00 0.00 O ATOM 286 CG2 THR A 21 8.204 -0.736 -2.253 1.00 0.00 C ATOM 0 H THR A 21 7.191 -2.893 0.348 1.00 0.00 H new ATOM 0 HA THR A 21 6.341 -0.438 -0.619 1.00 0.00 H new ATOM 0 HB THR A 21 6.728 -2.172 -2.796 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.749 -3.182 -2.103 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.935 -1.071 -2.988 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.623 0.087 -2.669 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.721 -0.398 -1.355 1.00 0.00 H new ATOM 294 N CYS A 22 4.150 -0.573 -1.738 1.00 0.00 N ATOM 295 CA CYS A 22 2.806 -0.620 -2.301 1.00 0.00 C ATOM 296 C CYS A 22 2.807 -0.182 -3.760 1.00 0.00 C ATOM 297 O CYS A 22 1.796 0.299 -4.273 1.00 0.00 O ATOM 298 CB CYS A 22 1.850 0.262 -1.493 1.00 0.00 C ATOM 299 SG CYS A 22 2.542 1.877 -1.004 1.00 0.00 S ATOM 0 H CYS A 22 4.512 0.368 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 22 2.462 -1.653 -2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.947 0.431 -2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.550 -0.277 -0.595 1.00 0.00 H new ATOM 304 N TRP A 23 3.942 -0.354 -4.428 1.00 0.00 N ATOM 305 CA TRP A 23 4.059 0.021 -5.830 1.00 0.00 C ATOM 306 C TRP A 23 5.290 -0.600 -6.467 1.00 0.00 C ATOM 307 O TRP A 23 5.190 -1.541 -7.253 1.00 0.00 O ATOM 308 CB TRP A 23 4.104 1.549 -5.981 1.00 0.00 C ATOM 309 CG TRP A 23 2.979 2.087 -6.810 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.801 1.461 -7.069 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.918 3.350 -7.487 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.010 2.248 -7.866 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.671 3.413 -8.134 1.00 0.00 C ATOM 314 CE3 TRP A 23 3.791 4.433 -7.610 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.276 4.510 -8.890 1.00 0.00 C ATOM 316 CZ3 TRP A 23 3.397 5.526 -8.361 1.00 0.00 C ATOM 317 CH2 TRP A 23 2.148 5.557 -8.992 1.00 0.00 C ATOM 0 H TRP A 23 4.790 -0.749 -4.022 1.00 0.00 H new ATOM 0 HA TRP A 23 3.178 -0.360 -6.347 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.072 2.008 -4.993 1.00 0.00 H new ATOM 0 HB3 TRP A 23 5.052 1.836 -6.435 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.527 0.484 -6.700 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.079 2.003 -8.204 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.757 4.418 -7.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.314 4.534 -9.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.064 6.369 -8.462 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.868 6.425 -9.571 1.00 0.00 H new ATOM 328 N LYS A 24 6.448 -0.056 -6.132 1.00 0.00 N ATOM 329 CA LYS A 24 7.707 -0.546 -6.682 1.00 0.00 C ATOM 330 C LYS A 24 7.616 -0.664 -8.202 1.00 0.00 C ATOM 331 O LYS A 24 8.291 -1.491 -8.816 1.00 0.00 O ATOM 332 CB LYS A 24 8.060 -1.900 -6.067 1.00 0.00 C ATOM 333 CG LYS A 24 9.416 -2.432 -6.501 1.00 0.00 C ATOM 334 CD LYS A 24 10.038 -3.312 -5.429 1.00 0.00 C ATOM 335 CE LYS A 24 9.530 -4.742 -5.519 1.00 0.00 C ATOM 336 NZ LYS A 24 9.384 -5.366 -4.175 1.00 0.00 N ATOM 0 H LYS A 24 6.546 0.725 -5.483 1.00 0.00 H new ATOM 0 HA LYS A 24 8.494 0.167 -6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.045 -1.811 -4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.292 -2.624 -6.338 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.306 -3.003 -7.423 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.082 -1.598 -6.720 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.123 -3.303 -5.533 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.809 -2.905 -4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.568 -4.754 -6.031 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.219 -5.335 -6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.036 -6.340 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.307 -5.378 -3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.707 -4.816 -3.608 1.00 0.00 H new ATOM 350 N THR A 25 6.768 0.170 -8.798 1.00 0.00 N ATOM 351 CA THR A 25 6.568 0.171 -10.242 1.00 0.00 C ATOM 352 C THR A 25 7.808 0.684 -10.965 1.00 0.00 C ATOM 353 O THR A 25 8.725 1.220 -10.343 1.00 0.00 O ATOM 354 CB THR A 25 5.355 1.035 -10.603 1.00 0.00 C ATOM 355 OG1 THR A 25 4.578 1.316 -9.452 1.00 0.00 O ATOM 356 CG2 THR A 25 4.440 0.393 -11.624 1.00 0.00 C ATOM 0 H THR A 25 6.205 0.858 -8.298 1.00 0.00 H new ATOM 0 HA THR A 25 6.387 -0.855 -10.562 1.00 0.00 H new ATOM 0 HB THR A 25 5.772 1.946 -11.034 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.374 2.274 -9.421 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.603 1.059 -11.832 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.994 0.208 -12.544 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.063 -0.551 -11.232 1.00 0.00 H new ATOM 364 N SER A 26 7.828 0.521 -12.283 1.00 0.00 N ATOM 365 CA SER A 26 8.953 0.974 -13.091 1.00 0.00 C ATOM 366 C SER A 26 9.005 2.499 -13.144 1.00 0.00 C ATOM 367 O SER A 26 10.055 3.085 -13.405 1.00 0.00 O ATOM 368 CB SER A 26 8.853 0.406 -14.507 1.00 0.00 C ATOM 369 OG SER A 26 9.550 -0.823 -14.615 1.00 0.00 O ATOM 0 H SER A 26 7.078 0.079 -12.814 1.00 0.00 H new ATOM 0 HA SER A 26 9.871 0.613 -12.627 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.805 0.258 -14.769 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.261 1.123 -15.219 1.00 0.00 H new ATOM 0 HG SER A 26 9.469 -1.166 -15.530 1.00 0.00 H new ATOM 375 N VAL A 27 7.863 3.135 -12.894 1.00 0.00 N ATOM 376 CA VAL A 27 7.778 4.590 -12.914 1.00 0.00 C ATOM 377 C VAL A 27 7.972 5.175 -11.520 1.00 0.00 C ATOM 378 O VAL A 27 8.490 6.281 -11.368 1.00 0.00 O ATOM 379 CB VAL A 27 6.420 5.067 -13.469 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.280 4.608 -12.569 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.408 6.581 -13.623 1.00 0.00 C ATOM 0 H VAL A 27 6.985 2.664 -12.675 1.00 0.00 H new ATOM 0 HA VAL A 27 8.577 4.941 -13.568 1.00 0.00 H new ATOM 0 HB VAL A 27 6.276 4.622 -14.453 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.331 4.955 -12.978 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.275 3.519 -12.514 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.417 5.021 -11.570 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.442 6.899 -14.016 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.576 7.047 -12.652 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.197 6.883 -14.312 1.00 0.00 H new ATOM 391 N SER A 28 7.540 4.435 -10.505 1.00 0.00 N ATOM 392 CA SER A 28 7.657 4.897 -9.128 1.00 0.00 C ATOM 393 C SER A 28 7.769 3.731 -8.152 1.00 0.00 C ATOM 394 O SER A 28 7.708 2.566 -8.543 1.00 0.00 O ATOM 395 CB SER A 28 6.446 5.754 -8.765 1.00 0.00 C ATOM 396 OG SER A 28 6.708 7.129 -8.986 1.00 0.00 O ATOM 0 H SER A 28 7.108 3.517 -10.609 1.00 0.00 H new ATOM 0 HA SER A 28 8.568 5.490 -9.051 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.586 5.444 -9.360 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.184 5.594 -7.719 1.00 0.00 H new ATOM 0 HG SER A 28 7.296 7.229 -9.763 1.00 0.00 H new ATOM 402 N SER A 29 7.926 4.063 -6.874 1.00 0.00 N ATOM 403 CA SER A 29 8.041 3.060 -5.822 1.00 0.00 C ATOM 404 C SER A 29 7.851 3.704 -4.452 1.00 0.00 C ATOM 405 O SER A 29 8.582 4.624 -4.083 1.00 0.00 O ATOM 406 CB SER A 29 9.405 2.369 -5.889 1.00 0.00 C ATOM 407 OG SER A 29 9.678 1.904 -7.199 1.00 0.00 O ATOM 0 H SER A 29 7.977 5.026 -6.541 1.00 0.00 H new ATOM 0 HA SER A 29 7.261 2.313 -5.972 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.184 3.065 -5.577 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.427 1.532 -5.191 1.00 0.00 H new ATOM 0 HG SER A 29 8.839 1.656 -7.640 1.00 0.00 H new ATOM 413 N HIS A 30 6.859 3.228 -3.707 1.00 0.00 N ATOM 414 CA HIS A 30 6.569 3.773 -2.386 1.00 0.00 C ATOM 415 C HIS A 30 6.414 2.664 -1.353 1.00 0.00 C ATOM 416 O HIS A 30 6.566 1.483 -1.664 1.00 0.00 O ATOM 417 CB HIS A 30 5.291 4.616 -2.426 1.00 0.00 C ATOM 418 CG HIS A 30 5.168 5.477 -3.646 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.835 6.813 -3.596 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.327 5.182 -4.956 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.793 7.301 -4.824 1.00 0.00 C ATOM 422 NE2 HIS A 30 5.088 6.333 -5.667 1.00 0.00 N ATOM 0 H HIS A 30 6.243 2.467 -3.995 1.00 0.00 H new ATOM 0 HA HIS A 30 7.411 4.402 -2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.428 3.952 -2.374 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.259 5.251 -1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.593 4.219 -5.367 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.557 8.321 -5.091 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.132 6.423 -6.682 1.00 0.00 H new ATOM 431 N TYR A 31 6.101 3.058 -0.123 1.00 0.00 N ATOM 432 CA TYR A 31 5.911 2.108 0.966 1.00 0.00 C ATOM 433 C TYR A 31 4.531 2.288 1.591 1.00 0.00 C ATOM 434 O TYR A 31 3.850 3.279 1.332 1.00 0.00 O ATOM 435 CB TYR A 31 6.995 2.292 2.030 1.00 0.00 C ATOM 436 CG TYR A 31 8.251 1.494 1.760 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.951 1.646 0.570 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.736 0.590 2.696 1.00 0.00 C ATOM 439 CE1 TYR A 31 10.099 0.919 0.320 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.884 -0.141 2.453 1.00 0.00 C ATOM 441 CZ TYR A 31 10.561 0.027 1.264 1.00 0.00 C ATOM 442 OH TYR A 31 11.704 -0.698 1.019 1.00 0.00 O ATOM 0 H TYR A 31 5.973 4.034 0.145 1.00 0.00 H new ATOM 0 HA TYR A 31 5.986 1.099 0.560 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.253 3.349 2.094 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.592 2.002 3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.592 2.344 -0.172 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.208 0.456 3.629 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.632 1.049 -0.610 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.249 -0.840 3.191 1.00 0.00 H new ATOM 0 HH TYR A 31 11.893 -1.279 1.785 1.00 0.00 H new ATOM 452 N CYS A 32 4.121 1.327 2.411 1.00 0.00 N ATOM 453 CA CYS A 32 2.820 1.391 3.062 1.00 0.00 C ATOM 454 C CYS A 32 2.962 1.720 4.542 1.00 0.00 C ATOM 455 O CYS A 32 4.063 1.703 5.092 1.00 0.00 O ATOM 456 CB CYS A 32 2.076 0.067 2.892 1.00 0.00 C ATOM 457 SG CYS A 32 0.311 0.256 2.488 1.00 0.00 S ATOM 0 H CYS A 32 4.669 0.498 2.640 1.00 0.00 H new ATOM 0 HA CYS A 32 2.247 2.187 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.559 -0.511 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.168 -0.510 3.812 1.00 0.00 H new ATOM 462 N THR A 33 1.837 2.015 5.181 1.00 0.00 N ATOM 463 CA THR A 33 1.823 2.344 6.600 1.00 0.00 C ATOM 464 C THR A 33 0.908 1.393 7.369 1.00 0.00 C ATOM 465 O THR A 33 0.537 1.662 8.511 1.00 0.00 O ATOM 466 CB THR A 33 1.364 3.791 6.805 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.050 3.876 6.788 1.00 0.00 O ATOM 468 CG2 THR A 33 1.893 4.746 5.755 1.00 0.00 C ATOM 0 H THR A 33 0.919 2.033 4.737 1.00 0.00 H new ATOM 0 HA THR A 33 2.837 2.234 6.984 1.00 0.00 H new ATOM 0 HB THR A 33 1.767 4.085 7.774 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.323 4.807 6.922 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.529 5.752 5.962 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.983 4.743 5.777 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.549 4.431 4.770 1.00 0.00 H new ATOM 476 N GLY A 34 0.546 0.278 6.734 1.00 0.00 N ATOM 477 CA GLY A 34 -0.323 -0.697 7.372 1.00 0.00 C ATOM 478 C GLY A 34 -1.551 -0.068 8.006 1.00 0.00 C ATOM 479 O GLY A 34 -2.111 -0.609 8.959 1.00 0.00 O ATOM 0 H GLY A 34 0.840 0.034 5.788 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.639 -1.433 6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.240 -1.233 8.136 1.00 0.00 H new ATOM 483 N ARG A 35 -1.968 1.080 7.480 1.00 0.00 N ATOM 484 CA ARG A 35 -3.135 1.784 8.006 1.00 0.00 C ATOM 485 C ARG A 35 -4.206 1.972 6.932 1.00 0.00 C ATOM 486 O ARG A 35 -5.385 2.137 7.245 1.00 0.00 O ATOM 487 CB ARG A 35 -2.721 3.144 8.570 1.00 0.00 C ATOM 488 CG ARG A 35 -3.794 3.801 9.423 1.00 0.00 C ATOM 489 CD ARG A 35 -3.791 5.313 9.260 1.00 0.00 C ATOM 490 NE ARG A 35 -3.309 5.992 10.461 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.022 6.123 10.774 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.084 5.623 9.979 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.671 6.755 11.885 1.00 0.00 N ATOM 0 H ARG A 35 -1.516 1.543 6.691 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.559 1.174 8.804 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.818 3.020 9.168 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.468 3.809 7.744 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.772 3.407 9.146 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.633 3.547 10.471 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.162 5.585 8.413 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.800 5.655 9.031 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.000 6.389 11.097 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.348 5.135 9.123 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.099 5.727 10.224 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.387 7.141 12.500 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.685 6.855 12.125 1.00 0.00 H new ATOM 507 N SER A 36 -3.792 1.951 5.669 1.00 0.00 N ATOM 508 CA SER A 36 -4.721 2.123 4.557 1.00 0.00 C ATOM 509 C SER A 36 -4.119 1.592 3.261 1.00 0.00 C ATOM 510 O SER A 36 -2.899 1.579 3.093 1.00 0.00 O ATOM 511 CB SER A 36 -5.086 3.600 4.396 1.00 0.00 C ATOM 512 OG SER A 36 -6.212 3.937 5.187 1.00 0.00 O ATOM 0 H SER A 36 -2.820 1.817 5.390 1.00 0.00 H new ATOM 0 HA SER A 36 -5.624 1.554 4.777 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.237 4.221 4.683 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.297 3.813 3.348 1.00 0.00 H new ATOM 0 HG SER A 36 -6.189 3.426 6.023 1.00 0.00 H new ATOM 518 N CYS A 37 -4.978 1.158 2.345 1.00 0.00 N ATOM 519 CA CYS A 37 -4.522 0.631 1.065 1.00 0.00 C ATOM 520 C CYS A 37 -4.239 1.757 0.073 1.00 0.00 C ATOM 521 O CYS A 37 -3.819 1.508 -1.057 1.00 0.00 O ATOM 522 CB CYS A 37 -5.560 -0.333 0.487 1.00 0.00 C ATOM 523 SG CYS A 37 -5.517 -1.991 1.239 1.00 0.00 S ATOM 0 H CYS A 37 -5.991 1.161 2.465 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.592 0.090 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.554 0.093 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.398 -0.426 -0.587 1.00 0.00 H new ATOM 528 N GLU A 38 -4.466 2.997 0.501 1.00 0.00 N ATOM 529 CA GLU A 38 -4.228 4.155 -0.352 1.00 0.00 C ATOM 530 C GLU A 38 -2.746 4.516 -0.372 1.00 0.00 C ATOM 531 O GLU A 38 -2.322 5.484 0.260 1.00 0.00 O ATOM 532 CB GLU A 38 -5.051 5.350 0.132 1.00 0.00 C ATOM 533 CG GLU A 38 -6.549 5.090 0.151 1.00 0.00 C ATOM 534 CD GLU A 38 -7.232 5.526 -1.130 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.827 6.624 -1.141 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.172 4.769 -2.122 1.00 0.00 O ATOM 0 H GLU A 38 -4.814 3.224 1.433 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.536 3.900 -1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.725 5.622 1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.847 6.205 -0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.728 4.027 0.310 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.995 5.618 0.994 1.00 0.00 H new ATOM 543 N CYS A 39 -1.962 3.727 -1.102 1.00 0.00 N ATOM 544 CA CYS A 39 -0.522 3.954 -1.209 1.00 0.00 C ATOM 545 C CYS A 39 -0.215 5.423 -1.508 1.00 0.00 C ATOM 546 O CYS A 39 -0.620 5.949 -2.545 1.00 0.00 O ATOM 547 CB CYS A 39 0.068 3.067 -2.308 1.00 0.00 C ATOM 548 SG CYS A 39 1.884 3.150 -2.443 1.00 0.00 S ATOM 0 H CYS A 39 -2.300 2.922 -1.630 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.068 3.698 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.224 2.034 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.369 3.354 -3.264 1.00 0.00 H new ATOM 553 N PRO A 40 0.507 6.109 -0.601 1.00 0.00 N ATOM 554 CA PRO A 40 0.861 7.521 -0.781 1.00 0.00 C ATOM 555 C PRO A 40 1.501 7.789 -2.140 1.00 0.00 C ATOM 556 O PRO A 40 2.013 6.875 -2.786 1.00 0.00 O ATOM 557 CB PRO A 40 1.864 7.782 0.344 1.00 0.00 C ATOM 558 CG PRO A 40 1.520 6.785 1.396 1.00 0.00 C ATOM 559 CD PRO A 40 1.034 5.564 0.665 1.00 0.00 C ATOM 0 HA PRO A 40 -0.015 8.169 -0.747 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.890 7.654 -0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.779 8.801 0.721 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.389 6.551 2.012 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.751 7.172 2.064 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.841 4.852 0.491 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.262 5.039 1.228 1.00 0.00 H new ATOM 567 N SER A 41 1.468 9.047 -2.567 1.00 0.00 N ATOM 568 CA SER A 41 2.045 9.433 -3.850 1.00 0.00 C ATOM 569 C SER A 41 3.449 10.005 -3.670 1.00 0.00 C ATOM 570 O SER A 41 3.907 10.818 -4.472 1.00 0.00 O ATOM 571 CB SER A 41 1.147 10.453 -4.552 1.00 0.00 C ATOM 572 OG SER A 41 1.785 10.997 -5.695 1.00 0.00 O ATOM 0 H SER A 41 1.048 9.816 -2.044 1.00 0.00 H new ATOM 0 HA SER A 41 2.117 8.539 -4.470 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.212 9.976 -4.847 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.892 11.255 -3.859 1.00 0.00 H new ATOM 0 HG SER A 41 2.650 11.379 -5.436 1.00 0.00 H new ATOM 578 N TYR A 42 4.130 9.569 -2.616 1.00 0.00 N ATOM 579 CA TYR A 42 5.483 10.030 -2.335 1.00 0.00 C ATOM 580 C TYR A 42 6.355 8.873 -1.847 1.00 0.00 C ATOM 581 O TYR A 42 5.911 8.047 -1.050 1.00 0.00 O ATOM 582 CB TYR A 42 5.459 11.153 -1.292 1.00 0.00 C ATOM 583 CG TYR A 42 5.172 10.675 0.114 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.183 10.142 0.904 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.893 10.756 0.650 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.928 9.703 2.189 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.630 10.320 1.935 1.00 0.00 C ATOM 588 CZ TYR A 42 4.650 9.794 2.700 1.00 0.00 C ATOM 589 OH TYR A 42 4.391 9.358 3.979 1.00 0.00 O ATOM 0 H TYR A 42 3.766 8.896 -1.942 1.00 0.00 H new ATOM 0 HA TYR A 42 5.911 10.420 -3.258 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.421 11.666 -1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.704 11.885 -1.578 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.185 10.070 0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.092 11.166 0.053 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.725 9.291 2.790 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.631 10.391 2.338 1.00 0.00 H new ATOM 0 HH TYR A 42 3.443 9.494 4.185 1.00 0.00 H new ATOM 599 N PRO A 43 7.611 8.793 -2.322 1.00 0.00 N ATOM 600 CA PRO A 43 8.534 7.725 -1.927 1.00 0.00 C ATOM 601 C PRO A 43 9.048 7.897 -0.502 1.00 0.00 C ATOM 602 O PRO A 43 9.099 9.011 0.020 1.00 0.00 O ATOM 603 CB PRO A 43 9.679 7.866 -2.930 1.00 0.00 C ATOM 604 CG PRO A 43 9.672 9.308 -3.300 1.00 0.00 C ATOM 605 CD PRO A 43 8.229 9.731 -3.279 1.00 0.00 C ATOM 0 HA PRO A 43 8.055 6.746 -1.937 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.632 7.574 -2.489 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.523 7.231 -3.802 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.262 9.895 -2.596 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.110 9.460 -4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.118 10.766 -2.955 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.774 9.655 -4.267 1.00 0.00 H new ATOM 613 N GLY A 44 9.428 6.787 0.123 1.00 0.00 N ATOM 614 CA GLY A 44 9.933 6.836 1.482 1.00 0.00 C ATOM 615 C GLY A 44 11.167 7.708 1.612 1.00 0.00 C ATOM 616 O GLY A 44 11.364 8.369 2.631 1.00 0.00 O ATOM 0 H GLY A 44 9.395 5.854 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.153 7.215 2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.169 5.825 1.815 1.00 0.00 H new ATOM 620 N ASN A 45 11.999 7.709 0.576 1.00 0.00 N ATOM 621 CA ASN A 45 13.221 8.505 0.578 1.00 0.00 C ATOM 622 C ASN A 45 12.902 9.991 0.709 1.00 0.00 C ATOM 623 O ASN A 45 13.678 10.754 1.284 1.00 0.00 O ATOM 624 CB ASN A 45 14.020 8.254 -0.702 1.00 0.00 C ATOM 625 CG ASN A 45 14.350 6.788 -0.900 1.00 0.00 C ATOM 626 OD1 ASN A 45 13.605 5.908 -0.467 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.472 6.517 -1.557 1.00 0.00 N ATOM 0 H ASN A 45 11.850 7.168 -0.276 1.00 0.00 H new ATOM 0 HA ASN A 45 13.820 8.203 1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.451 8.614 -1.559 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.945 8.830 -0.669 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.746 5.548 -1.720 1.00 0.00 H new ATOM 0 HD22 ASN A 45 16.060 7.278 -1.898 1.00 0.00 H new ATOM 634 N GLY A 46 11.755 10.394 0.173 1.00 0.00 N ATOM 635 CA GLY A 46 11.353 11.787 0.241 1.00 0.00 C ATOM 636 C GLY A 46 9.862 11.951 0.455 1.00 0.00 C ATOM 637 O GLY A 46 9.225 12.678 -0.336 1.00 0.00 O ATOM 638 OXT GLY A 46 9.330 11.351 1.412 1.00 0.00 O ATOM 0 H GLY A 46 11.096 9.781 -0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.889 12.277 1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.642 12.291 -0.681 1.00 0.00 H new TER 642 GLY A 46