USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=17 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 28 SER OG : rot -106:sc= 1.24 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -3.58! C(o=-2.3!,f=-8.8!) USER MOD Single : A 1 ALA N :NH3+ -118:sc= 0.0668 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0327 USER MOD Single : A 6 THR OG1 : rot 40:sc= 0.344 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+ -94:sc= 1.23 (180deg=-0.403) USER MOD Single : A 20 THR OG1 : rot 102:sc= 0.315 USER MOD Single : A 21 THR OG1 : rot 43:sc= 1.22 USER MOD Single : A 24 LYS NZ :NH3+ -153:sc= -0.166 (180deg=-1.03) USER MOD Single : A 25 THR OG1 : rot 84:sc= -1.49! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 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= -0.486 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0406 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -21.460 -7.137 4.166 1.00 0.00 N ATOM 2 CA ALA A 1 -20.373 -6.274 4.699 1.00 0.00 C ATOM 3 C ALA A 1 -19.055 -7.037 4.772 1.00 0.00 C ATOM 4 O ALA A 1 -19.032 -8.265 4.691 1.00 0.00 O ATOM 5 CB ALA A 1 -20.750 -5.740 6.072 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.819 -6.734 3.277 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.089 -8.092 3.989 1.00 0.00 H new ATOM 0 H3 ALA A 1 -22.234 -7.189 4.859 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.241 -5.434 4.017 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.945 -5.110 6.451 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.665 -5.153 5.995 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.910 -6.574 6.755 1.00 0.00 H new ATOM 13 N MET A 2 -17.959 -6.301 4.926 1.00 0.00 N ATOM 14 CA MET A 2 -16.636 -6.908 5.011 1.00 0.00 C ATOM 15 C MET A 2 -15.569 -5.853 5.283 1.00 0.00 C ATOM 16 O MET A 2 -14.713 -6.031 6.149 1.00 0.00 O ATOM 17 CB MET A 2 -16.312 -7.656 3.716 1.00 0.00 C ATOM 18 CG MET A 2 -16.560 -6.835 2.461 1.00 0.00 C ATOM 19 SD MET A 2 -15.056 -6.076 1.818 1.00 0.00 S ATOM 20 CE MET A 2 -15.084 -6.653 0.123 1.00 0.00 C ATOM 0 H MET A 2 -17.961 -5.283 4.994 1.00 0.00 H new ATOM 0 HA MET A 2 -16.641 -7.615 5.840 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.267 -7.966 3.737 1.00 0.00 H new ATOM 0 HB3 MET A 2 -16.913 -8.564 3.671 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.996 -7.475 1.694 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.290 -6.056 2.680 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.214 -6.266 -0.407 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.063 -7.743 0.109 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.993 -6.302 -0.366 1.00 0.00 H new ATOM 30 N ASP A 3 -15.628 -4.753 4.538 1.00 0.00 N ATOM 31 CA ASP A 3 -14.667 -3.669 4.700 1.00 0.00 C ATOM 32 C ASP A 3 -13.247 -4.155 4.426 1.00 0.00 C ATOM 33 O ASP A 3 -12.496 -4.461 5.351 1.00 0.00 O ATOM 34 CB ASP A 3 -14.755 -3.086 6.111 1.00 0.00 C ATOM 35 CG ASP A 3 -16.161 -2.645 6.467 1.00 0.00 C ATOM 36 OD1 ASP A 3 -17.064 -3.507 6.501 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.360 -1.436 6.712 1.00 0.00 O ATOM 0 H ASP A 3 -16.331 -4.590 3.817 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.912 -2.890 3.977 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -14.418 -3.832 6.831 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -14.079 -2.235 6.193 1.00 0.00 H new ATOM 42 N CYS A 4 -12.886 -4.222 3.148 1.00 0.00 N ATOM 43 CA CYS A 4 -11.556 -4.671 2.753 1.00 0.00 C ATOM 44 C CYS A 4 -10.700 -3.498 2.282 1.00 0.00 C ATOM 45 O CYS A 4 -9.472 -3.549 2.349 1.00 0.00 O ATOM 46 CB CYS A 4 -11.657 -5.720 1.643 1.00 0.00 C ATOM 47 SG CYS A 4 -11.994 -7.408 2.241 1.00 0.00 S ATOM 0 H CYS A 4 -13.495 -3.971 2.369 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.079 -5.118 3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.447 -5.427 0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.725 -5.726 1.078 1.00 0.00 H new ATOM 52 N THR A 5 -11.352 -2.442 1.806 1.00 0.00 N ATOM 53 CA THR A 5 -10.642 -1.262 1.325 1.00 0.00 C ATOM 54 C THR A 5 -9.740 -1.615 0.146 1.00 0.00 C ATOM 55 O THR A 5 -8.517 -1.514 0.233 1.00 0.00 O ATOM 56 CB THR A 5 -9.812 -0.646 2.454 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.424 -0.877 3.710 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.616 0.848 2.306 1.00 0.00 C ATOM 0 H THR A 5 -12.368 -2.379 1.743 1.00 0.00 H new ATOM 0 HA THR A 5 -11.380 -0.534 0.989 1.00 0.00 H new ATOM 0 HB THR A 5 -8.838 -1.132 2.395 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.878 -0.477 4.419 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.020 1.221 3.139 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.100 1.056 1.368 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.587 1.344 2.304 1.00 0.00 H new ATOM 66 N THR A 6 -10.353 -2.033 -0.956 1.00 0.00 N ATOM 67 CA THR A 6 -9.606 -2.404 -2.153 1.00 0.00 C ATOM 68 C THR A 6 -8.738 -1.247 -2.636 1.00 0.00 C ATOM 69 O THR A 6 -9.247 -0.218 -3.082 1.00 0.00 O ATOM 70 CB THR A 6 -10.562 -2.839 -3.264 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.558 -1.856 -3.484 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.263 -4.148 -2.971 1.00 0.00 C ATOM 0 H THR A 6 -11.365 -2.124 -1.046 1.00 0.00 H new ATOM 0 HA THR A 6 -8.954 -3.240 -1.897 1.00 0.00 H new ATOM 0 HB THR A 6 -9.937 -2.970 -4.147 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.155 -0.964 -3.429 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.926 -4.399 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.522 -4.938 -2.848 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.846 -4.051 -2.055 1.00 0.00 H new ATOM 80 N GLY A 7 -7.423 -1.423 -2.545 1.00 0.00 N ATOM 81 CA GLY A 7 -6.503 -0.387 -2.976 1.00 0.00 C ATOM 82 C GLY A 7 -5.119 -0.931 -3.278 1.00 0.00 C ATOM 83 O GLY A 7 -4.860 -2.117 -3.076 1.00 0.00 O ATOM 0 H GLY A 7 -6.978 -2.265 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.901 0.101 -3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.429 0.375 -2.200 1.00 0.00 H new ATOM 87 N PRO A 8 -4.201 -0.081 -3.769 1.00 0.00 N ATOM 88 CA PRO A 8 -2.834 -0.499 -4.097 1.00 0.00 C ATOM 89 C PRO A 8 -2.091 -1.051 -2.882 1.00 0.00 C ATOM 90 O PRO A 8 -1.405 -2.068 -2.973 1.00 0.00 O ATOM 91 CB PRO A 8 -2.166 0.787 -4.601 1.00 0.00 C ATOM 92 CG PRO A 8 -3.290 1.695 -4.967 1.00 0.00 C ATOM 93 CD PRO A 8 -4.421 1.348 -4.043 1.00 0.00 C ATOM 0 HA PRO A 8 -2.823 -1.307 -4.829 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.536 1.231 -3.830 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.526 0.587 -5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.000 2.740 -4.854 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.580 1.556 -6.008 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.393 1.943 -3.130 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.391 1.525 -4.508 1.00 0.00 H new ATOM 101 N CYS A 9 -2.237 -0.378 -1.742 1.00 0.00 N ATOM 102 CA CYS A 9 -1.583 -0.812 -0.510 1.00 0.00 C ATOM 103 C CYS A 9 -2.180 -2.129 -0.023 1.00 0.00 C ATOM 104 O CYS A 9 -1.483 -2.966 0.550 1.00 0.00 O ATOM 105 CB CYS A 9 -1.720 0.261 0.577 1.00 0.00 C ATOM 106 SG CYS A 9 -0.142 1.022 1.084 1.00 0.00 S ATOM 0 H CYS A 9 -2.800 0.467 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.524 -0.964 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.388 1.043 0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.193 -0.184 1.452 1.00 0.00 H new ATOM 111 N CYS A 10 -3.476 -2.303 -0.261 1.00 0.00 N ATOM 112 CA CYS A 10 -4.176 -3.516 0.146 1.00 0.00 C ATOM 113 C CYS A 10 -3.568 -4.746 -0.522 1.00 0.00 C ATOM 114 O CYS A 10 -3.412 -4.788 -1.742 1.00 0.00 O ATOM 115 CB CYS A 10 -5.662 -3.410 -0.210 1.00 0.00 C ATOM 116 SG CYS A 10 -6.791 -3.666 1.198 1.00 0.00 S ATOM 0 H CYS A 10 -4.064 -1.617 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.072 -3.624 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.852 -2.426 -0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.892 -4.144 -0.983 1.00 0.00 H new ATOM 121 N ARG A 11 -3.231 -5.747 0.284 1.00 0.00 N ATOM 122 CA ARG A 11 -2.645 -6.980 -0.232 1.00 0.00 C ATOM 123 C ARG A 11 -3.728 -7.965 -0.670 1.00 0.00 C ATOM 124 O ARG A 11 -3.437 -8.978 -1.306 1.00 0.00 O ATOM 125 CB ARG A 11 -1.751 -7.627 0.829 1.00 0.00 C ATOM 126 CG ARG A 11 -0.410 -8.098 0.290 1.00 0.00 C ATOM 127 CD ARG A 11 0.344 -8.927 1.317 1.00 0.00 C ATOM 128 NE ARG A 11 1.120 -9.997 0.695 1.00 0.00 N ATOM 129 CZ ARG A 11 1.655 -11.012 1.369 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.501 -11.100 2.684 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.347 -11.943 0.725 1.00 0.00 N ATOM 0 H ARG A 11 -3.353 -5.729 1.297 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.042 -6.725 -1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.579 -6.911 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.276 -8.476 1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.567 -8.689 -0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.192 -7.235 0.005 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.011 -8.280 1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.364 -9.357 2.025 1.00 0.00 H new ATOM 0 HE ARG A 11 1.260 -9.964 -0.315 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.970 -10.387 3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.914 -11.881 3.195 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.469 -11.880 -0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.758 -12.721 1.241 1.00 0.00 H new ATOM 145 N GLN A 12 -4.977 -7.661 -0.323 1.00 0.00 N ATOM 146 CA GLN A 12 -6.110 -8.515 -0.673 1.00 0.00 C ATOM 147 C GLN A 12 -7.360 -8.079 0.084 1.00 0.00 C ATOM 148 O GLN A 12 -8.482 -8.255 -0.393 1.00 0.00 O ATOM 149 CB GLN A 12 -5.801 -9.982 -0.361 1.00 0.00 C ATOM 150 CG GLN A 12 -5.096 -10.187 0.970 1.00 0.00 C ATOM 151 CD GLN A 12 -5.202 -11.613 1.473 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.913 -11.892 2.438 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.492 -12.525 0.820 1.00 0.00 N ATOM 0 H GLN A 12 -5.231 -6.825 0.203 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.289 -8.415 -1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.732 -10.548 -0.360 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.180 -10.391 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.044 -9.920 0.865 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.524 -9.512 1.711 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.916 -12.249 0.025 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.523 -13.501 1.113 1.00 0.00 H new ATOM 162 N CYS A 13 -7.156 -7.506 1.266 1.00 0.00 N ATOM 163 CA CYS A 13 -8.263 -7.040 2.094 1.00 0.00 C ATOM 164 C CYS A 13 -7.757 -6.220 3.279 1.00 0.00 C ATOM 165 O CYS A 13 -8.424 -5.288 3.727 1.00 0.00 O ATOM 166 CB CYS A 13 -9.091 -8.224 2.596 1.00 0.00 C ATOM 167 SG CYS A 13 -10.530 -7.746 3.607 1.00 0.00 S ATOM 0 H CYS A 13 -6.233 -7.353 1.672 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.894 -6.400 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.438 -8.801 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.449 -8.880 3.184 1.00 0.00 H new ATOM 172 N LYS A 14 -6.577 -6.569 3.785 1.00 0.00 N ATOM 173 CA LYS A 14 -5.994 -5.857 4.915 1.00 0.00 C ATOM 174 C LYS A 14 -4.805 -5.018 4.464 1.00 0.00 C ATOM 175 O LYS A 14 -3.921 -5.506 3.759 1.00 0.00 O ATOM 176 CB LYS A 14 -5.556 -6.845 5.998 1.00 0.00 C ATOM 177 CG LYS A 14 -6.647 -7.162 7.008 1.00 0.00 C ATOM 178 CD LYS A 14 -6.090 -7.901 8.214 1.00 0.00 C ATOM 179 CE LYS A 14 -5.310 -6.968 9.127 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.191 -7.671 9.813 1.00 0.00 N ATOM 0 H LYS A 14 -6.009 -7.338 3.431 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.753 -5.193 5.329 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.231 -7.771 5.524 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.693 -6.436 6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.123 -6.237 7.334 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.419 -7.767 6.533 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.907 -8.358 8.772 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.441 -8.710 7.879 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.914 -6.137 8.544 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.983 -6.543 9.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.684 -7.001 10.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.571 -8.448 10.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.535 -8.055 9.103 1.00 0.00 H new ATOM 194 N LEU A 15 -4.788 -3.753 4.874 1.00 0.00 N ATOM 195 CA LEU A 15 -3.704 -2.843 4.512 1.00 0.00 C ATOM 196 C LEU A 15 -2.345 -3.498 4.728 1.00 0.00 C ATOM 197 O LEU A 15 -1.989 -3.858 5.851 1.00 0.00 O ATOM 198 CB LEU A 15 -3.797 -1.551 5.328 1.00 0.00 C ATOM 199 CG LEU A 15 -4.287 -1.724 6.769 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.489 -0.842 7.717 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.772 -1.407 6.866 1.00 0.00 C ATOM 0 H LEU A 15 -5.512 -3.334 5.457 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.806 -2.603 3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.813 -1.082 5.349 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.467 -0.862 4.813 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.135 -2.763 7.061 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.853 -0.980 8.735 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.435 -1.116 7.668 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.607 0.202 7.428 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.105 -1.535 7.896 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.945 -0.377 6.554 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.331 -2.082 6.218 1.00 0.00 H new ATOM 213 N LYS A 16 -1.591 -3.654 3.644 1.00 0.00 N ATOM 214 CA LYS A 16 -0.271 -4.271 3.709 1.00 0.00 C ATOM 215 C LYS A 16 0.552 -3.686 4.857 1.00 0.00 C ATOM 216 O LYS A 16 0.418 -2.509 5.188 1.00 0.00 O ATOM 217 CB LYS A 16 0.473 -4.075 2.387 1.00 0.00 C ATOM 218 CG LYS A 16 0.110 -5.099 1.324 1.00 0.00 C ATOM 219 CD LYS A 16 0.832 -4.824 0.015 1.00 0.00 C ATOM 220 CE LYS A 16 -0.076 -5.052 -1.182 1.00 0.00 C ATOM 221 NZ LYS A 16 0.166 -4.055 -2.261 1.00 0.00 N ATOM 0 H LYS A 16 -1.873 -3.361 2.708 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.408 -5.337 3.889 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.260 -3.077 2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.546 -4.123 2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.364 -6.098 1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.967 -5.085 1.157 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.194 -3.796 0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.706 -5.471 -0.062 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.085 -6.057 -1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.117 -4.997 -0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.497 -3.261 -2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.142 -3.703 -2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.022 -4.504 -3.188 1.00 0.00 H new ATOM 235 N PRO A 17 1.417 -4.504 5.480 1.00 0.00 N ATOM 236 CA PRO A 17 2.260 -4.058 6.595 1.00 0.00 C ATOM 237 C PRO A 17 3.172 -2.902 6.203 1.00 0.00 C ATOM 238 O PRO A 17 3.843 -2.949 5.172 1.00 0.00 O ATOM 239 CB PRO A 17 3.093 -5.299 6.946 1.00 0.00 C ATOM 240 CG PRO A 17 2.988 -6.193 5.758 1.00 0.00 C ATOM 241 CD PRO A 17 1.643 -5.919 5.151 1.00 0.00 C ATOM 0 HA PRO A 17 1.662 -3.685 7.427 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.131 -5.032 7.147 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.711 -5.789 7.842 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.787 -5.989 5.045 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.079 -7.240 6.048 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.644 -6.088 4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.870 -6.561 5.574 1.00 0.00 H new ATOM 249 N ALA A 18 3.195 -1.863 7.036 1.00 0.00 N ATOM 250 CA ALA A 18 4.029 -0.693 6.780 1.00 0.00 C ATOM 251 C ALA A 18 5.452 -1.102 6.414 1.00 0.00 C ATOM 252 O ALA A 18 5.852 -2.247 6.625 1.00 0.00 O ATOM 253 CB ALA A 18 4.038 0.223 7.995 1.00 0.00 C ATOM 0 H ALA A 18 2.645 -1.809 7.893 1.00 0.00 H new ATOM 0 HA ALA A 18 3.605 -0.153 5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.664 1.092 7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.021 0.551 8.211 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.436 -0.317 8.855 1.00 0.00 H new ATOM 259 N GLY A 19 6.209 -0.164 5.858 1.00 0.00 N ATOM 260 CA GLY A 19 7.575 -0.455 5.467 1.00 0.00 C ATOM 261 C GLY A 19 7.652 -1.456 4.328 1.00 0.00 C ATOM 262 O GLY A 19 8.719 -1.997 4.041 1.00 0.00 O ATOM 0 H GLY A 19 5.902 0.791 5.671 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.069 0.470 5.168 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.121 -0.844 6.326 1.00 0.00 H new ATOM 266 N THR A 20 6.517 -1.702 3.676 1.00 0.00 N ATOM 267 CA THR A 20 6.462 -2.640 2.562 1.00 0.00 C ATOM 268 C THR A 20 5.957 -1.945 1.304 1.00 0.00 C ATOM 269 O THR A 20 4.880 -1.348 1.303 1.00 0.00 O ATOM 270 CB THR A 20 5.556 -3.823 2.908 1.00 0.00 C ATOM 271 OG1 THR A 20 6.021 -4.487 4.070 1.00 0.00 O ATOM 272 CG2 THR A 20 5.460 -4.850 1.800 1.00 0.00 C ATOM 0 H THR A 20 5.624 -1.263 3.902 1.00 0.00 H new ATOM 0 HA THR A 20 7.470 -3.011 2.375 1.00 0.00 H new ATOM 0 HB THR A 20 4.568 -3.392 3.067 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.477 -4.219 4.840 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.802 -5.661 2.112 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.057 -4.381 0.903 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.452 -5.249 1.587 1.00 0.00 H new ATOM 280 N THR A 21 6.742 -2.019 0.234 1.00 0.00 N ATOM 281 CA THR A 21 6.376 -1.387 -1.030 1.00 0.00 C ATOM 282 C THR A 21 4.936 -1.715 -1.421 1.00 0.00 C ATOM 283 O THR A 21 4.563 -2.882 -1.535 1.00 0.00 O ATOM 284 CB THR A 21 7.334 -1.820 -2.140 1.00 0.00 C ATOM 285 OG1 THR A 21 7.155 -1.023 -3.297 1.00 0.00 O ATOM 286 CG2 THR A 21 7.162 -3.264 -2.548 1.00 0.00 C ATOM 0 H THR A 21 7.636 -2.510 0.216 1.00 0.00 H new ATOM 0 HA THR A 21 6.452 -0.308 -0.895 1.00 0.00 H new ATOM 0 HB THR A 21 8.333 -1.693 -1.724 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.064 -0.083 -3.036 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.872 -3.506 -3.339 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.343 -3.909 -1.688 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.146 -3.421 -2.912 1.00 0.00 H new ATOM 294 N CYS A 22 4.135 -0.675 -1.629 1.00 0.00 N ATOM 295 CA CYS A 22 2.739 -0.851 -2.012 1.00 0.00 C ATOM 296 C CYS A 22 2.535 -0.517 -3.482 1.00 0.00 C ATOM 297 O CYS A 22 1.472 -0.039 -3.877 1.00 0.00 O ATOM 298 CB CYS A 22 1.825 0.030 -1.158 1.00 0.00 C ATOM 299 SG CYS A 22 2.420 1.738 -0.930 1.00 0.00 S ATOM 0 H CYS A 22 4.429 0.298 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 22 2.481 -1.897 -1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.837 0.061 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.706 -0.434 -0.179 1.00 0.00 H new ATOM 304 N TRP A 23 3.558 -0.765 -4.290 1.00 0.00 N ATOM 305 CA TRP A 23 3.474 -0.478 -5.713 1.00 0.00 C ATOM 306 C TRP A 23 4.705 -0.978 -6.457 1.00 0.00 C ATOM 307 O TRP A 23 4.636 -1.944 -7.217 1.00 0.00 O ATOM 308 CB TRP A 23 3.307 1.026 -5.933 1.00 0.00 C ATOM 309 CG TRP A 23 2.316 1.363 -7.002 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.729 0.497 -7.876 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.801 2.660 -7.314 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.879 1.177 -8.713 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.905 2.505 -8.386 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.009 3.937 -6.789 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.220 3.578 -8.943 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.329 5.003 -7.344 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.443 4.817 -8.411 1.00 0.00 C ATOM 0 H TRP A 23 4.448 -1.161 -3.986 1.00 0.00 H new ATOM 0 HA TRP A 23 2.605 -1.003 -6.110 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.994 1.490 -4.998 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.273 1.457 -6.195 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.907 -0.568 -7.906 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.320 0.760 -9.457 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.689 4.088 -5.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.464 3.438 -9.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.483 5.996 -6.948 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.075 5.670 -8.823 1.00 0.00 H new ATOM 328 N LYS A 24 5.826 -0.308 -6.239 1.00 0.00 N ATOM 329 CA LYS A 24 7.074 -0.672 -6.895 1.00 0.00 C ATOM 330 C LYS A 24 6.938 -0.556 -8.411 1.00 0.00 C ATOM 331 O LYS A 24 7.644 -1.229 -9.161 1.00 0.00 O ATOM 332 CB LYS A 24 7.479 -2.097 -6.513 1.00 0.00 C ATOM 333 CG LYS A 24 8.915 -2.439 -6.874 1.00 0.00 C ATOM 334 CD LYS A 24 9.050 -3.890 -7.307 1.00 0.00 C ATOM 335 CE LYS A 24 8.709 -4.066 -8.778 1.00 0.00 C ATOM 336 NZ LYS A 24 7.275 -4.411 -8.979 1.00 0.00 N ATOM 0 H LYS A 24 5.898 0.493 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 24 7.850 0.017 -6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.342 -2.229 -5.440 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.811 -2.801 -7.009 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.255 -1.785 -7.677 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.561 -2.252 -6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.069 -4.232 -7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.392 -4.514 -6.703 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.940 -3.147 -9.316 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.334 -4.851 -9.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.168 -4.952 -9.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.940 -4.985 -8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.713 -3.538 -9.038 1.00 0.00 H new ATOM 350 N THR A 25 6.024 0.305 -8.855 1.00 0.00 N ATOM 351 CA THR A 25 5.795 0.511 -10.280 1.00 0.00 C ATOM 352 C THR A 25 7.078 0.956 -10.974 1.00 0.00 C ATOM 353 O THR A 25 7.774 1.852 -10.497 1.00 0.00 O ATOM 354 CB THR A 25 4.689 1.549 -10.498 1.00 0.00 C ATOM 355 OG1 THR A 25 3.576 1.274 -9.669 1.00 0.00 O ATOM 356 CG2 THR A 25 4.191 1.605 -11.926 1.00 0.00 C ATOM 0 H THR A 25 5.431 0.870 -8.247 1.00 0.00 H new ATOM 0 HA THR A 25 5.478 -0.437 -10.715 1.00 0.00 H new ATOM 0 HB THR A 25 5.142 2.509 -10.250 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.731 1.651 -8.778 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.410 2.360 -12.009 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.017 1.862 -12.589 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.788 0.633 -12.209 1.00 0.00 H new ATOM 364 N SER A 26 7.387 0.321 -12.102 1.00 0.00 N ATOM 365 CA SER A 26 8.589 0.649 -12.863 1.00 0.00 C ATOM 366 C SER A 26 8.725 2.156 -13.060 1.00 0.00 C ATOM 367 O SER A 26 9.832 2.677 -13.199 1.00 0.00 O ATOM 368 CB SER A 26 8.563 -0.053 -14.222 1.00 0.00 C ATOM 369 OG SER A 26 8.877 -1.429 -14.092 1.00 0.00 O ATOM 0 H SER A 26 6.821 -0.424 -12.509 1.00 0.00 H new ATOM 0 HA SER A 26 9.451 0.300 -12.294 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.577 0.057 -14.673 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.276 0.424 -14.895 1.00 0.00 H new ATOM 0 HG SER A 26 8.852 -1.855 -14.974 1.00 0.00 H new ATOM 375 N VAL A 27 7.592 2.851 -13.072 1.00 0.00 N ATOM 376 CA VAL A 27 7.586 4.297 -13.253 1.00 0.00 C ATOM 377 C VAL A 27 7.516 5.027 -11.914 1.00 0.00 C ATOM 378 O VAL A 27 7.889 6.196 -11.818 1.00 0.00 O ATOM 379 CB VAL A 27 6.401 4.747 -14.132 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.076 4.389 -13.474 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.478 6.241 -14.410 1.00 0.00 C ATOM 0 H VAL A 27 6.667 2.436 -12.959 1.00 0.00 H new ATOM 0 HA VAL A 27 8.521 4.554 -13.751 1.00 0.00 H new ATOM 0 HB VAL A 27 6.461 4.219 -15.084 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.254 4.715 -14.111 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.020 3.310 -13.333 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.005 4.885 -12.506 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.634 6.539 -15.031 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.447 6.788 -13.468 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.409 6.467 -14.930 1.00 0.00 H new ATOM 391 N SER A 28 7.026 4.341 -10.884 1.00 0.00 N ATOM 392 CA SER A 28 6.904 4.950 -9.564 1.00 0.00 C ATOM 393 C SER A 28 6.826 3.898 -8.459 1.00 0.00 C ATOM 394 O SER A 28 5.825 3.195 -8.326 1.00 0.00 O ATOM 395 CB SER A 28 5.661 5.839 -9.518 1.00 0.00 C ATOM 396 OG SER A 28 5.863 6.959 -8.672 1.00 0.00 O ATOM 0 H SER A 28 6.710 3.373 -10.937 1.00 0.00 H new ATOM 0 HA SER A 28 7.797 5.550 -9.391 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.417 6.179 -10.524 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.809 5.260 -9.162 1.00 0.00 H new ATOM 0 HG SER A 28 5.362 6.834 -7.839 1.00 0.00 H new ATOM 402 N SER A 29 7.883 3.809 -7.657 1.00 0.00 N ATOM 403 CA SER A 29 7.926 2.857 -6.550 1.00 0.00 C ATOM 404 C SER A 29 7.560 3.553 -5.243 1.00 0.00 C ATOM 405 O SER A 29 8.054 4.642 -4.951 1.00 0.00 O ATOM 406 CB SER A 29 9.316 2.229 -6.440 1.00 0.00 C ATOM 407 OG SER A 29 9.757 1.742 -7.696 1.00 0.00 O ATOM 0 H SER A 29 8.721 4.383 -7.752 1.00 0.00 H new ATOM 0 HA SER A 29 7.201 2.066 -6.744 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.024 2.968 -6.064 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.294 1.413 -5.718 1.00 0.00 H new ATOM 0 HG SER A 29 10.649 1.347 -7.599 1.00 0.00 H new ATOM 413 N HIS A 30 6.680 2.929 -4.465 1.00 0.00 N ATOM 414 CA HIS A 30 6.241 3.507 -3.199 1.00 0.00 C ATOM 415 C HIS A 30 6.274 2.475 -2.077 1.00 0.00 C ATOM 416 O HIS A 30 6.516 1.293 -2.317 1.00 0.00 O ATOM 417 CB HIS A 30 4.828 4.068 -3.346 1.00 0.00 C ATOM 418 CG HIS A 30 4.673 5.017 -4.493 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.160 6.288 -4.356 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.958 4.869 -5.808 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.135 6.880 -5.537 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.614 6.041 -6.435 1.00 0.00 N ATOM 0 H HIS A 30 6.259 2.027 -4.688 1.00 0.00 H new ATOM 0 HA HIS A 30 6.928 4.312 -2.939 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.130 3.241 -3.474 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.552 4.579 -2.424 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.848 6.707 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.378 3.992 -6.277 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.782 7.882 -5.734 1.00 0.00 H new ATOM 431 N TYR A 31 6.027 2.934 -0.850 1.00 0.00 N ATOM 432 CA TYR A 31 6.027 2.056 0.316 1.00 0.00 C ATOM 433 C TYR A 31 4.762 2.244 1.150 1.00 0.00 C ATOM 434 O TYR A 31 4.316 3.369 1.374 1.00 0.00 O ATOM 435 CB TYR A 31 7.266 2.322 1.177 1.00 0.00 C ATOM 436 CG TYR A 31 8.302 1.223 1.108 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.882 0.715 2.264 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.700 0.693 -0.113 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.830 -0.289 2.204 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.646 -0.312 -0.180 1.00 0.00 C ATOM 441 CZ TYR A 31 10.207 -0.800 0.981 1.00 0.00 C ATOM 442 OH TYR A 31 11.150 -1.800 0.918 1.00 0.00 O ATOM 0 H TYR A 31 5.824 3.911 -0.640 1.00 0.00 H new ATOM 0 HA TYR A 31 6.050 1.026 -0.039 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.723 3.260 0.861 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.956 2.452 2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.587 1.111 3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.263 1.073 -1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.273 -0.671 3.112 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.944 -0.713 -1.137 1.00 0.00 H new ATOM 0 HH TYR A 31 11.302 -2.048 -0.018 1.00 0.00 H new ATOM 452 N CYS A 32 4.191 1.133 1.614 1.00 0.00 N ATOM 453 CA CYS A 32 2.982 1.179 2.428 1.00 0.00 C ATOM 454 C CYS A 32 3.313 1.612 3.851 1.00 0.00 C ATOM 455 O CYS A 32 4.363 1.261 4.389 1.00 0.00 O ATOM 456 CB CYS A 32 2.298 -0.191 2.447 1.00 0.00 C ATOM 457 SG CYS A 32 0.484 -0.123 2.641 1.00 0.00 S ATOM 0 H CYS A 32 4.547 0.193 1.439 1.00 0.00 H new ATOM 0 HA CYS A 32 2.301 1.908 1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.533 -0.714 1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.717 -0.782 3.262 1.00 0.00 H new ATOM 462 N THR A 33 2.410 2.371 4.458 1.00 0.00 N ATOM 463 CA THR A 33 2.607 2.847 5.821 1.00 0.00 C ATOM 464 C THR A 33 1.798 2.012 6.809 1.00 0.00 C ATOM 465 O THR A 33 1.569 2.428 7.944 1.00 0.00 O ATOM 466 CB THR A 33 2.208 4.319 5.933 1.00 0.00 C ATOM 467 OG1 THR A 33 0.798 4.458 5.927 1.00 0.00 O ATOM 468 CG2 THR A 33 2.758 5.175 4.813 1.00 0.00 C ATOM 0 H THR A 33 1.535 2.670 4.028 1.00 0.00 H new ATOM 0 HA THR A 33 3.664 2.746 6.066 1.00 0.00 H new ATOM 0 HB THR A 33 2.635 4.663 6.875 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.562 5.406 6.001 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.438 6.207 4.953 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.847 5.129 4.821 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.386 4.806 3.857 1.00 0.00 H new ATOM 476 N GLY A 34 1.368 0.829 6.369 1.00 0.00 N ATOM 477 CA GLY A 34 0.588 -0.048 7.228 1.00 0.00 C ATOM 478 C GLY A 34 -0.519 0.681 7.969 1.00 0.00 C ATOM 479 O GLY A 34 -0.836 0.346 9.110 1.00 0.00 O ATOM 0 H GLY A 34 1.546 0.463 5.434 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.151 -0.844 6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.251 -0.523 7.951 1.00 0.00 H new ATOM 483 N ARG A 35 -1.107 1.682 7.320 1.00 0.00 N ATOM 484 CA ARG A 35 -2.181 2.460 7.929 1.00 0.00 C ATOM 485 C ARG A 35 -3.473 2.331 7.131 1.00 0.00 C ATOM 486 O ARG A 35 -4.559 2.222 7.701 1.00 0.00 O ATOM 487 CB ARG A 35 -1.777 3.932 8.032 1.00 0.00 C ATOM 488 CG ARG A 35 -2.335 4.631 9.261 1.00 0.00 C ATOM 489 CD ARG A 35 -1.573 5.910 9.568 1.00 0.00 C ATOM 490 NE ARG A 35 -2.084 6.579 10.762 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.812 6.187 12.005 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.037 5.132 12.221 1.00 0.00 N ATOM 493 NH2 ARG A 35 -2.318 6.852 13.035 1.00 0.00 N ATOM 0 H ARG A 35 -0.858 1.973 6.374 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.355 2.065 8.930 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.689 4.001 8.047 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.118 4.457 7.140 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.388 4.863 9.102 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.282 3.960 10.118 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.517 5.678 9.706 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.642 6.586 8.716 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.684 7.394 10.636 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.646 4.616 11.433 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.832 4.837 13.176 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.915 7.663 12.875 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.110 6.552 13.987 1.00 0.00 H new ATOM 507 N SER A 36 -3.349 2.344 5.810 1.00 0.00 N ATOM 508 CA SER A 36 -4.507 2.230 4.931 1.00 0.00 C ATOM 509 C SER A 36 -4.198 1.336 3.735 1.00 0.00 C ATOM 510 O SER A 36 -3.055 0.925 3.534 1.00 0.00 O ATOM 511 CB SER A 36 -4.945 3.613 4.448 1.00 0.00 C ATOM 512 OG SER A 36 -5.999 3.515 3.505 1.00 0.00 O ATOM 0 H SER A 36 -2.457 2.432 5.323 1.00 0.00 H new ATOM 0 HA SER A 36 -5.319 1.777 5.500 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.269 4.213 5.299 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.097 4.130 3.998 1.00 0.00 H new ATOM 0 HG SER A 36 -6.262 4.413 3.213 1.00 0.00 H new ATOM 518 N CYS A 37 -5.223 1.041 2.943 1.00 0.00 N ATOM 519 CA CYS A 37 -5.059 0.197 1.765 1.00 0.00 C ATOM 520 C CYS A 37 -4.825 1.040 0.513 1.00 0.00 C ATOM 521 O CYS A 37 -4.850 0.526 -0.605 1.00 0.00 O ATOM 522 CB CYS A 37 -6.291 -0.689 1.573 1.00 0.00 C ATOM 523 SG CYS A 37 -6.248 -2.237 2.535 1.00 0.00 S ATOM 0 H CYS A 37 -6.175 1.373 3.095 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.184 -0.434 1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.180 -0.124 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.389 -0.933 0.515 1.00 0.00 H new ATOM 528 N GLU A 38 -4.594 2.337 0.706 1.00 0.00 N ATOM 529 CA GLU A 38 -4.354 3.244 -0.410 1.00 0.00 C ATOM 530 C GLU A 38 -2.898 3.701 -0.435 1.00 0.00 C ATOM 531 O GLU A 38 -2.503 4.590 0.319 1.00 0.00 O ATOM 532 CB GLU A 38 -5.280 4.458 -0.315 1.00 0.00 C ATOM 533 CG GLU A 38 -6.721 4.100 0.009 1.00 0.00 C ATOM 534 CD GLU A 38 -7.524 5.294 0.487 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.262 6.417 0.008 1.00 0.00 O ATOM 536 OE2 GLU A 38 -8.416 5.105 1.341 1.00 0.00 O ATOM 0 H GLU A 38 -4.568 2.781 1.624 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.564 2.707 -1.335 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.901 5.134 0.451 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.253 5.000 -1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.195 3.679 -0.878 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.736 3.326 0.776 1.00 0.00 H new ATOM 543 N CYS A 39 -2.106 3.087 -1.308 1.00 0.00 N ATOM 544 CA CYS A 39 -0.693 3.431 -1.434 1.00 0.00 C ATOM 545 C CYS A 39 -0.522 4.915 -1.762 1.00 0.00 C ATOM 546 O CYS A 39 -0.865 5.357 -2.859 1.00 0.00 O ATOM 547 CB CYS A 39 -0.038 2.576 -2.521 1.00 0.00 C ATOM 548 SG CYS A 39 1.777 2.714 -2.592 1.00 0.00 S ATOM 0 H CYS A 39 -2.418 2.349 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.206 3.231 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.305 1.532 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.450 2.861 -3.489 1.00 0.00 H new ATOM 553 N PRO A 40 0.010 5.709 -0.813 1.00 0.00 N ATOM 554 CA PRO A 40 0.219 7.147 -1.014 1.00 0.00 C ATOM 555 C PRO A 40 0.921 7.458 -2.332 1.00 0.00 C ATOM 556 O PRO A 40 1.301 6.553 -3.073 1.00 0.00 O ATOM 557 CB PRO A 40 1.103 7.542 0.169 1.00 0.00 C ATOM 558 CG PRO A 40 0.764 6.560 1.235 1.00 0.00 C ATOM 559 CD PRO A 40 0.447 5.270 0.527 1.00 0.00 C ATOM 0 HA PRO A 40 -0.724 7.692 -1.063 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.160 7.494 -0.093 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.900 8.563 0.492 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.597 6.431 1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.088 6.901 1.823 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.319 4.618 0.471 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.335 4.712 1.041 1.00 0.00 H new ATOM 567 N SER A 41 1.089 8.746 -2.616 1.00 0.00 N ATOM 568 CA SER A 41 1.744 9.178 -3.845 1.00 0.00 C ATOM 569 C SER A 41 3.217 9.493 -3.600 1.00 0.00 C ATOM 570 O SER A 41 3.812 10.310 -4.304 1.00 0.00 O ATOM 571 CB SER A 41 1.037 10.408 -4.418 1.00 0.00 C ATOM 572 OG SER A 41 0.411 11.161 -3.394 1.00 0.00 O ATOM 0 H SER A 41 0.781 9.508 -2.012 1.00 0.00 H new ATOM 0 HA SER A 41 1.682 8.361 -4.564 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.758 11.033 -4.944 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.293 10.095 -5.150 1.00 0.00 H new ATOM 0 HG SER A 41 -0.032 11.942 -3.787 1.00 0.00 H new ATOM 578 N TYR A 42 3.801 8.840 -2.601 1.00 0.00 N ATOM 579 CA TYR A 42 5.205 9.050 -2.268 1.00 0.00 C ATOM 580 C TYR A 42 5.795 7.812 -1.596 1.00 0.00 C ATOM 581 O TYR A 42 5.101 7.101 -0.868 1.00 0.00 O ATOM 582 CB TYR A 42 5.359 10.270 -1.355 1.00 0.00 C ATOM 583 CG TYR A 42 4.806 10.063 0.038 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.640 9.706 1.090 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.451 10.223 0.300 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.140 9.515 2.364 1.00 0.00 C ATOM 587 CE2 TYR A 42 2.943 10.034 1.571 1.00 0.00 C ATOM 588 CZ TYR A 42 3.791 9.680 2.599 1.00 0.00 C ATOM 589 OH TYR A 42 3.290 9.491 3.866 1.00 0.00 O ATOM 0 H TYR A 42 3.324 8.161 -2.008 1.00 0.00 H new ATOM 0 HA TYR A 42 5.751 9.231 -3.194 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.416 10.527 -1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.855 11.121 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.697 9.576 0.909 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.784 10.500 -0.503 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.802 9.238 3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.887 10.163 1.758 1.00 0.00 H new ATOM 0 HH TYR A 42 2.323 9.647 3.862 1.00 0.00 H new ATOM 599 N PRO A 43 7.089 7.535 -1.832 1.00 0.00 N ATOM 600 CA PRO A 43 7.767 6.376 -1.247 1.00 0.00 C ATOM 601 C PRO A 43 8.082 6.572 0.232 1.00 0.00 C ATOM 602 O PRO A 43 7.772 7.614 0.810 1.00 0.00 O ATOM 603 CB PRO A 43 9.057 6.281 -2.061 1.00 0.00 C ATOM 604 CG PRO A 43 9.335 7.683 -2.479 1.00 0.00 C ATOM 605 CD PRO A 43 7.992 8.329 -2.689 1.00 0.00 C ATOM 0 HA PRO A 43 7.151 5.477 -1.287 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.874 5.875 -1.465 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.935 5.626 -2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.907 8.211 -1.716 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.927 7.707 -3.394 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.002 9.379 -2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.688 8.292 -3.735 1.00 0.00 H new ATOM 613 N GLY A 44 8.700 5.564 0.839 1.00 0.00 N ATOM 614 CA GLY A 44 9.047 5.645 2.246 1.00 0.00 C ATOM 615 C GLY A 44 10.157 6.642 2.513 1.00 0.00 C ATOM 616 O GLY A 44 9.954 7.635 3.212 1.00 0.00 O ATOM 0 H GLY A 44 8.967 4.692 0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.164 5.927 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.355 4.660 2.598 1.00 0.00 H new ATOM 620 N ASN A 45 11.334 6.378 1.956 1.00 0.00 N ATOM 621 CA ASN A 45 12.481 7.260 2.138 1.00 0.00 C ATOM 622 C ASN A 45 12.358 8.500 1.259 1.00 0.00 C ATOM 623 O ASN A 45 12.860 8.530 0.135 1.00 0.00 O ATOM 624 CB ASN A 45 13.778 6.517 1.813 1.00 0.00 C ATOM 625 CG ASN A 45 14.209 5.589 2.932 1.00 0.00 C ATOM 626 OD1 ASN A 45 13.386 5.129 3.724 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.505 5.308 3.002 1.00 0.00 N ATOM 0 H ASN A 45 11.519 5.560 1.375 1.00 0.00 H new ATOM 0 HA ASN A 45 12.503 7.577 3.181 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.643 5.940 0.898 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.570 7.241 1.620 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.854 4.688 3.733 1.00 0.00 H new ATOM 0 HD22 ASN A 45 16.152 5.712 2.324 1.00 0.00 H new ATOM 634 N GLY A 46 11.688 9.523 1.779 1.00 0.00 N ATOM 635 CA GLY A 46 11.511 10.752 1.028 1.00 0.00 C ATOM 636 C GLY A 46 10.100 11.297 1.130 1.00 0.00 C ATOM 637 O GLY A 46 9.213 10.561 1.611 1.00 0.00 O ATOM 638 OXT GLY A 46 9.882 12.460 0.730 1.00 0.00 O ATOM 0 H GLY A 46 11.264 9.523 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.214 11.501 1.393 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.753 10.572 -0.020 1.00 0.00 H new TER 642 GLY A 46