USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 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 -112:sc= 1.19 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -7.11! C(o=-5.9!,f=-14!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 170:sc= 0 (180deg=-0.153) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0101 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0395 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 173:sc= 1.21 (180deg=1.1) USER MOD Single : A 20 THR OG1 : rot 91:sc= 1.17 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 91:sc= 0.585 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.97 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.000759 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.550 -1.424 9.162 1.00 0.00 N ATOM 2 CA ALA A 1 -15.521 -2.601 10.068 1.00 0.00 C ATOM 3 C ALA A 1 -14.626 -3.701 9.507 1.00 0.00 C ATOM 4 O ALA A 1 -13.578 -4.012 10.073 1.00 0.00 O ATOM 5 CB ALA A 1 -16.929 -3.130 10.291 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.166 -0.690 9.566 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.587 -1.047 9.052 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.917 -1.711 8.232 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.108 -2.282 11.025 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.893 -3.992 10.957 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.544 -2.350 10.741 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.362 -3.427 9.336 1.00 0.00 H new ATOM 13 N MET A 2 -15.046 -4.287 8.391 1.00 0.00 N ATOM 14 CA MET A 2 -14.283 -5.353 7.752 1.00 0.00 C ATOM 15 C MET A 2 -14.237 -5.159 6.240 1.00 0.00 C ATOM 16 O MET A 2 -14.257 -6.127 5.480 1.00 0.00 O ATOM 17 CB MET A 2 -14.893 -6.716 8.085 1.00 0.00 C ATOM 18 CG MET A 2 -14.671 -7.146 9.526 1.00 0.00 C ATOM 19 SD MET A 2 -16.079 -8.043 10.208 1.00 0.00 S ATOM 20 CE MET A 2 -16.222 -9.390 9.036 1.00 0.00 C ATOM 0 H MET A 2 -15.911 -4.042 7.910 1.00 0.00 H new ATOM 0 HA MET A 2 -13.263 -5.316 8.136 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.964 -6.684 7.885 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.467 -7.468 7.420 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.783 -7.776 9.580 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.475 -6.265 10.138 1.00 0.00 H new ATOM 0 HE1 MET A 2 -16.929 -10.128 9.414 1.00 0.00 H new ATOM 0 HE2 MET A 2 -16.577 -9.004 8.080 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.247 -9.858 8.899 1.00 0.00 H new ATOM 30 N ASP A 3 -14.175 -3.903 5.811 1.00 0.00 N ATOM 31 CA ASP A 3 -14.126 -3.582 4.390 1.00 0.00 C ATOM 32 C ASP A 3 -12.684 -3.433 3.915 1.00 0.00 C ATOM 33 O ASP A 3 -11.765 -3.297 4.723 1.00 0.00 O ATOM 34 CB ASP A 3 -14.903 -2.295 4.109 1.00 0.00 C ATOM 35 CG ASP A 3 -16.377 -2.552 3.863 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.854 -2.252 2.749 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.054 -3.053 4.785 1.00 0.00 O ATOM 0 H ASP A 3 -14.158 -3.091 6.428 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.587 -4.404 3.842 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -14.792 -1.615 4.953 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -14.474 -1.797 3.240 1.00 0.00 H new ATOM 42 N CYS A 4 -12.494 -3.459 2.600 1.00 0.00 N ATOM 43 CA CYS A 4 -11.163 -3.327 2.017 1.00 0.00 C ATOM 44 C CYS A 4 -11.201 -2.492 0.744 1.00 0.00 C ATOM 45 O CYS A 4 -12.228 -2.415 0.068 1.00 0.00 O ATOM 46 CB CYS A 4 -10.569 -4.700 1.712 1.00 0.00 C ATOM 47 SG CYS A 4 -11.760 -5.915 1.056 1.00 0.00 S ATOM 0 H CYS A 4 -13.244 -3.570 1.918 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.533 -2.820 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.760 -4.579 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.127 -5.101 2.624 1.00 0.00 H new ATOM 52 N THR A 5 -10.072 -1.874 0.419 1.00 0.00 N ATOM 53 CA THR A 5 -9.967 -1.050 -0.778 1.00 0.00 C ATOM 54 C THR A 5 -9.068 -1.722 -1.811 1.00 0.00 C ATOM 55 O THR A 5 -7.913 -1.337 -1.986 1.00 0.00 O ATOM 56 CB THR A 5 -9.419 0.332 -0.427 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.890 0.753 0.841 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.795 1.398 -1.433 1.00 0.00 C ATOM 0 H THR A 5 -9.215 -1.928 0.969 1.00 0.00 H new ATOM 0 HA THR A 5 -10.964 -0.935 -1.204 1.00 0.00 H new ATOM 0 HB THR A 5 -8.335 0.220 -0.428 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.526 1.639 1.047 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.374 2.355 -1.124 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.402 1.128 -2.413 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.881 1.480 -1.488 1.00 0.00 H new ATOM 66 N THR A 6 -9.607 -2.735 -2.489 1.00 0.00 N ATOM 67 CA THR A 6 -8.857 -3.474 -3.504 1.00 0.00 C ATOM 68 C THR A 6 -8.060 -2.534 -4.405 1.00 0.00 C ATOM 69 O THR A 6 -8.588 -1.986 -5.372 1.00 0.00 O ATOM 70 CB THR A 6 -9.808 -4.326 -4.347 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.117 -3.785 -4.327 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.897 -5.763 -3.879 1.00 0.00 C ATOM 0 H THR A 6 -10.563 -3.063 -2.353 1.00 0.00 H new ATOM 0 HA THR A 6 -8.151 -4.125 -2.988 1.00 0.00 H new ATOM 0 HB THR A 6 -9.392 -4.314 -5.354 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.710 -4.343 -4.873 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.588 -6.312 -4.519 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.911 -6.224 -3.930 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.257 -5.789 -2.851 1.00 0.00 H new ATOM 80 N GLY A 7 -6.784 -2.353 -4.075 1.00 0.00 N ATOM 81 CA GLY A 7 -5.931 -1.480 -4.859 1.00 0.00 C ATOM 82 C GLY A 7 -4.458 -1.807 -4.695 1.00 0.00 C ATOM 83 O GLY A 7 -4.100 -2.956 -4.436 1.00 0.00 O ATOM 0 H GLY A 7 -6.327 -2.796 -3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.203 -1.561 -5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.105 -0.445 -4.563 1.00 0.00 H new ATOM 87 N PRO A 8 -3.573 -0.808 -4.848 1.00 0.00 N ATOM 88 CA PRO A 8 -2.125 -1.006 -4.719 1.00 0.00 C ATOM 89 C PRO A 8 -1.690 -1.320 -3.286 1.00 0.00 C ATOM 90 O PRO A 8 -0.598 -1.843 -3.065 1.00 0.00 O ATOM 91 CB PRO A 8 -1.537 0.331 -5.183 1.00 0.00 C ATOM 92 CG PRO A 8 -2.622 1.327 -4.966 1.00 0.00 C ATOM 93 CD PRO A 8 -3.917 0.590 -5.166 1.00 0.00 C ATOM 0 HA PRO A 8 -1.785 -1.862 -5.302 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.645 0.589 -4.612 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.243 0.290 -6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.566 1.750 -3.963 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.534 2.157 -5.668 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.700 0.970 -4.509 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.282 0.691 -6.188 1.00 0.00 H new ATOM 101 N CYS A 9 -2.547 -1.007 -2.315 1.00 0.00 N ATOM 102 CA CYS A 9 -2.238 -1.268 -0.908 1.00 0.00 C ATOM 103 C CYS A 9 -3.199 -2.297 -0.317 1.00 0.00 C ATOM 104 O CYS A 9 -3.391 -2.353 0.897 1.00 0.00 O ATOM 105 CB CYS A 9 -2.310 0.028 -0.095 1.00 0.00 C ATOM 106 SG CYS A 9 -0.696 0.626 0.505 1.00 0.00 S ATOM 0 H CYS A 9 -3.457 -0.574 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.225 -1.668 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.767 0.804 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.967 -0.129 0.760 1.00 0.00 H new ATOM 111 N CYS A 10 -3.804 -3.105 -1.180 1.00 0.00 N ATOM 112 CA CYS A 10 -4.749 -4.123 -0.738 1.00 0.00 C ATOM 113 C CYS A 10 -4.547 -5.427 -1.503 1.00 0.00 C ATOM 114 O CYS A 10 -4.808 -5.500 -2.704 1.00 0.00 O ATOM 115 CB CYS A 10 -6.179 -3.620 -0.933 1.00 0.00 C ATOM 116 SG CYS A 10 -7.287 -3.943 0.475 1.00 0.00 S ATOM 0 H CYS A 10 -3.657 -3.075 -2.189 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.573 -4.319 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.152 -2.546 -1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.598 -4.088 -1.824 1.00 0.00 H new ATOM 121 N ARG A 11 -4.080 -6.454 -0.802 1.00 0.00 N ATOM 122 CA ARG A 11 -3.844 -7.755 -1.420 1.00 0.00 C ATOM 123 C ARG A 11 -4.499 -8.886 -0.626 1.00 0.00 C ATOM 124 O ARG A 11 -4.413 -10.051 -1.013 1.00 0.00 O ATOM 125 CB ARG A 11 -2.341 -8.013 -1.545 1.00 0.00 C ATOM 126 CG ARG A 11 -1.972 -8.890 -2.731 1.00 0.00 C ATOM 127 CD ARG A 11 -2.175 -8.159 -4.048 1.00 0.00 C ATOM 128 NE ARG A 11 -1.681 -8.933 -5.185 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.627 -8.467 -6.431 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.035 -7.234 -6.705 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.163 -9.237 -7.406 1.00 0.00 N ATOM 0 H ARG A 11 -3.858 -6.412 0.193 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.296 -7.736 -2.412 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.823 -7.058 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.984 -8.485 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.932 -9.203 -2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.579 -9.795 -2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.235 -7.948 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.661 -7.198 -4.013 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.359 -9.886 -5.014 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.393 -6.637 -5.959 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.991 -6.883 -7.662 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.848 -10.185 -7.201 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.121 -8.881 -8.361 1.00 0.00 H new ATOM 145 N GLN A 12 -5.150 -8.546 0.486 1.00 0.00 N ATOM 146 CA GLN A 12 -5.804 -9.552 1.318 1.00 0.00 C ATOM 147 C GLN A 12 -7.099 -9.025 1.938 1.00 0.00 C ATOM 148 O GLN A 12 -7.680 -9.670 2.810 1.00 0.00 O ATOM 149 CB GLN A 12 -4.858 -10.009 2.425 1.00 0.00 C ATOM 150 CG GLN A 12 -3.754 -10.934 1.940 1.00 0.00 C ATOM 151 CD GLN A 12 -3.419 -12.019 2.945 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.280 -12.807 3.336 1.00 0.00 O ATOM 153 NE2 GLN A 12 -2.162 -12.064 3.370 1.00 0.00 N ATOM 0 H GLN A 12 -5.238 -7.589 0.829 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.058 -10.394 0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.407 -9.133 2.891 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.435 -10.519 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.058 -11.395 1.001 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.859 -10.348 1.732 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.481 -11.391 3.019 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.878 -12.772 4.047 1.00 0.00 H new ATOM 162 N CYS A 13 -7.546 -7.854 1.491 1.00 0.00 N ATOM 163 CA CYS A 13 -8.767 -7.252 2.010 1.00 0.00 C ATOM 164 C CYS A 13 -8.595 -6.830 3.468 1.00 0.00 C ATOM 165 O CYS A 13 -9.575 -6.628 4.185 1.00 0.00 O ATOM 166 CB CYS A 13 -9.947 -8.222 1.874 1.00 0.00 C ATOM 167 SG CYS A 13 -11.568 -7.504 2.306 1.00 0.00 S ATOM 0 H CYS A 13 -7.079 -7.304 0.770 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.977 -6.360 1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.986 -8.585 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.765 -9.087 2.511 1.00 0.00 H new ATOM 172 N LYS A 14 -7.345 -6.689 3.902 1.00 0.00 N ATOM 173 CA LYS A 14 -7.059 -6.279 5.272 1.00 0.00 C ATOM 174 C LYS A 14 -5.790 -5.446 5.333 1.00 0.00 C ATOM 175 O LYS A 14 -4.924 -5.662 6.180 1.00 0.00 O ATOM 176 CB LYS A 14 -6.943 -7.498 6.188 1.00 0.00 C ATOM 177 CG LYS A 14 -7.388 -7.230 7.617 1.00 0.00 C ATOM 178 CD LYS A 14 -7.117 -8.424 8.518 1.00 0.00 C ATOM 179 CE LYS A 14 -8.047 -9.584 8.199 1.00 0.00 C ATOM 180 NZ LYS A 14 -9.403 -9.386 8.782 1.00 0.00 N ATOM 0 H LYS A 14 -6.518 -6.852 3.327 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.889 -5.664 5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.542 -8.310 5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.908 -7.838 6.197 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.866 -6.355 8.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.453 -6.997 7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.081 -8.743 8.400 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.243 -8.131 9.560 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.130 -9.696 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.618 -10.509 8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.006 -10.198 8.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.328 -9.304 9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.823 -8.517 8.396 1.00 0.00 H new ATOM 194 N LEU A 15 -5.714 -4.481 4.431 1.00 0.00 N ATOM 195 CA LEU A 15 -4.576 -3.567 4.346 1.00 0.00 C ATOM 196 C LEU A 15 -3.247 -4.312 4.244 1.00 0.00 C ATOM 197 O LEU A 15 -3.003 -5.283 4.959 1.00 0.00 O ATOM 198 CB LEU A 15 -4.555 -2.636 5.556 1.00 0.00 C ATOM 199 CG LEU A 15 -5.921 -2.100 5.982 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.776 -1.147 7.158 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.609 -1.411 4.811 1.00 0.00 C ATOM 0 H LEU A 15 -6.438 -4.305 3.734 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.699 -2.982 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.112 -3.168 6.398 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.903 -1.791 5.334 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.540 -2.939 6.298 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.759 -0.775 7.448 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.324 -1.673 7.999 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.141 -0.309 6.871 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.581 -1.035 5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.994 -0.580 4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.745 -2.124 3.998 1.00 0.00 H new ATOM 213 N LYS A 16 -2.381 -3.837 3.355 1.00 0.00 N ATOM 214 CA LYS A 16 -1.071 -4.444 3.169 1.00 0.00 C ATOM 215 C LYS A 16 -0.153 -4.085 4.336 1.00 0.00 C ATOM 216 O LYS A 16 -0.166 -2.952 4.815 1.00 0.00 O ATOM 217 CB LYS A 16 -0.450 -3.979 1.850 1.00 0.00 C ATOM 218 CG LYS A 16 0.295 -5.076 1.107 1.00 0.00 C ATOM 219 CD LYS A 16 0.707 -4.626 -0.285 1.00 0.00 C ATOM 220 CE LYS A 16 -0.261 -5.131 -1.343 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.145 -4.363 -2.613 1.00 0.00 N ATOM 0 H LYS A 16 -2.564 -3.034 2.753 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.192 -5.527 3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.237 -3.586 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.237 -3.157 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.180 -5.364 1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.338 -5.960 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.749 -3.537 -0.319 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.710 -4.991 -0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.068 -6.186 -1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.281 -5.058 -0.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.733 -4.811 -3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.468 -3.386 -2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.847 -4.355 -2.924 1.00 0.00 H new ATOM 235 N PRO A 17 0.657 -5.045 4.813 1.00 0.00 N ATOM 236 CA PRO A 17 1.577 -4.815 5.931 1.00 0.00 C ATOM 237 C PRO A 17 2.469 -3.599 5.705 1.00 0.00 C ATOM 238 O PRO A 17 3.203 -3.532 4.720 1.00 0.00 O ATOM 239 CB PRO A 17 2.422 -6.098 5.986 1.00 0.00 C ATOM 240 CG PRO A 17 2.133 -6.827 4.716 1.00 0.00 C ATOM 241 CD PRO A 17 0.746 -6.421 4.311 1.00 0.00 C ATOM 0 HA PRO A 17 1.040 -4.610 6.857 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.483 -5.864 6.070 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.159 -6.703 6.853 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.857 -6.567 3.944 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.197 -7.905 4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.609 -6.468 3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.012 -7.065 4.757 1.00 0.00 H new ATOM 249 N ALA A 18 2.399 -2.638 6.626 1.00 0.00 N ATOM 250 CA ALA A 18 3.202 -1.421 6.533 1.00 0.00 C ATOM 251 C ALA A 18 4.646 -1.740 6.159 1.00 0.00 C ATOM 252 O ALA A 18 5.073 -2.893 6.224 1.00 0.00 O ATOM 253 CB ALA A 18 3.152 -0.656 7.847 1.00 0.00 C ATOM 0 H ALA A 18 1.793 -2.680 7.446 1.00 0.00 H new ATOM 0 HA ALA A 18 2.781 -0.798 5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.754 0.249 7.764 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.120 -0.386 8.072 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.546 -1.282 8.648 1.00 0.00 H new ATOM 259 N GLY A 19 5.392 -0.717 5.760 1.00 0.00 N ATOM 260 CA GLY A 19 6.775 -0.921 5.374 1.00 0.00 C ATOM 261 C GLY A 19 6.904 -1.869 4.197 1.00 0.00 C ATOM 262 O GLY A 19 7.964 -2.454 3.975 1.00 0.00 O ATOM 0 H GLY A 19 5.065 0.247 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.225 0.038 5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.333 -1.318 6.222 1.00 0.00 H new ATOM 266 N THR A 20 5.820 -2.019 3.441 1.00 0.00 N ATOM 267 CA THR A 20 5.807 -2.898 2.280 1.00 0.00 C ATOM 268 C THR A 20 5.467 -2.111 1.021 1.00 0.00 C ATOM 269 O THR A 20 4.458 -1.408 0.971 1.00 0.00 O ATOM 270 CB THR A 20 4.796 -4.028 2.478 1.00 0.00 C ATOM 271 OG1 THR A 20 5.088 -4.762 3.654 1.00 0.00 O ATOM 272 CG2 THR A 20 4.755 -5.007 1.324 1.00 0.00 C ATOM 0 H THR A 20 4.936 -1.540 3.614 1.00 0.00 H new ATOM 0 HA THR A 20 6.801 -3.331 2.166 1.00 0.00 H new ATOM 0 HB THR A 20 3.826 -3.536 2.549 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.604 -4.372 4.412 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.017 -5.782 1.530 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.482 -4.480 0.410 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.737 -5.464 1.200 1.00 0.00 H new ATOM 280 N THR A 21 6.318 -2.225 0.009 1.00 0.00 N ATOM 281 CA THR A 21 6.109 -1.516 -1.247 1.00 0.00 C ATOM 282 C THR A 21 4.734 -1.820 -1.833 1.00 0.00 C ATOM 283 O THR A 21 4.459 -2.947 -2.245 1.00 0.00 O ATOM 284 CB THR A 21 7.201 -1.880 -2.255 1.00 0.00 C ATOM 285 OG1 THR A 21 8.141 -2.772 -1.682 1.00 0.00 O ATOM 286 CG2 THR A 21 7.961 -0.674 -2.759 1.00 0.00 C ATOM 0 H THR A 21 7.159 -2.801 0.033 1.00 0.00 H new ATOM 0 HA THR A 21 6.160 -0.448 -1.037 1.00 0.00 H new ATOM 0 HB THR A 21 6.682 -2.346 -3.093 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.829 -2.992 -2.344 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.722 -0.995 -3.470 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.271 0.012 -3.250 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.439 -0.168 -1.920 1.00 0.00 H new ATOM 294 N CYS A 22 3.877 -0.804 -1.872 1.00 0.00 N ATOM 295 CA CYS A 22 2.533 -0.962 -2.415 1.00 0.00 C ATOM 296 C CYS A 22 2.477 -0.490 -3.861 1.00 0.00 C ATOM 297 O CYS A 22 1.438 -0.028 -4.331 1.00 0.00 O ATOM 298 CB CYS A 22 1.515 -0.182 -1.579 1.00 0.00 C ATOM 299 SG CYS A 22 1.962 1.561 -1.275 1.00 0.00 S ATOM 0 H CYS A 22 4.089 0.135 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 22 2.282 -2.022 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.549 -0.214 -2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.390 -0.685 -0.620 1.00 0.00 H new ATOM 304 N TRP A 23 3.598 -0.601 -4.564 1.00 0.00 N ATOM 305 CA TRP A 23 3.659 -0.174 -5.954 1.00 0.00 C ATOM 306 C TRP A 23 5.022 -0.465 -6.564 1.00 0.00 C ATOM 307 O TRP A 23 5.126 -1.122 -7.600 1.00 0.00 O ATOM 308 CB TRP A 23 3.358 1.322 -6.052 1.00 0.00 C ATOM 309 CG TRP A 23 2.434 1.676 -7.174 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.929 0.835 -8.121 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.908 2.971 -7.465 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.117 1.530 -8.983 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.089 2.844 -8.600 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.051 4.225 -6.873 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.415 3.926 -9.154 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.384 5.301 -7.424 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.573 5.145 -8.554 1.00 0.00 C ATOM 0 H TRP A 23 4.471 -0.980 -4.196 1.00 0.00 H new ATOM 0 HA TRP A 23 2.910 -0.736 -6.512 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.920 1.658 -5.112 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.295 1.865 -6.179 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.137 -0.223 -8.184 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.617 1.133 -9.778 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.672 4.353 -5.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.211 3.809 -10.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.490 6.278 -6.976 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.061 6.005 -8.961 1.00 0.00 H new ATOM 328 N LYS A 24 6.062 0.044 -5.918 1.00 0.00 N ATOM 329 CA LYS A 24 7.431 -0.139 -6.387 1.00 0.00 C ATOM 330 C LYS A 24 7.546 0.169 -7.878 1.00 0.00 C ATOM 331 O LYS A 24 8.391 -0.391 -8.576 1.00 0.00 O ATOM 332 CB LYS A 24 7.912 -1.561 -6.095 1.00 0.00 C ATOM 333 CG LYS A 24 7.258 -2.629 -6.958 1.00 0.00 C ATOM 334 CD LYS A 24 8.016 -3.945 -6.885 1.00 0.00 C ATOM 335 CE LYS A 24 7.607 -4.756 -5.666 1.00 0.00 C ATOM 336 NZ LYS A 24 8.250 -6.099 -5.652 1.00 0.00 N ATOM 0 H LYS A 24 5.983 0.591 -5.061 1.00 0.00 H new ATOM 0 HA LYS A 24 8.069 0.561 -5.848 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.992 -1.604 -6.239 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.721 -1.789 -5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.229 -2.782 -6.632 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.217 -2.288 -7.993 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.829 -4.525 -7.789 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.087 -3.748 -6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.880 -4.213 -4.761 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.523 -4.872 -5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.946 -6.621 -4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.970 -6.627 -6.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.284 -5.989 -5.638 1.00 0.00 H new ATOM 350 N THR A 25 6.689 1.068 -8.357 1.00 0.00 N ATOM 351 CA THR A 25 6.693 1.456 -9.763 1.00 0.00 C ATOM 352 C THR A 25 8.046 2.052 -10.148 1.00 0.00 C ATOM 353 O THR A 25 8.538 2.976 -9.499 1.00 0.00 O ATOM 354 CB THR A 25 5.558 2.452 -10.043 1.00 0.00 C ATOM 355 OG1 THR A 25 4.301 1.803 -9.975 1.00 0.00 O ATOM 356 CG2 THR A 25 5.653 3.116 -11.400 1.00 0.00 C ATOM 0 H THR A 25 5.984 1.540 -7.791 1.00 0.00 H new ATOM 0 HA THR A 25 6.528 0.567 -10.372 1.00 0.00 H new ATOM 0 HB THR A 25 5.657 3.221 -9.277 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.952 1.860 -9.061 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.818 3.806 -11.527 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.592 3.665 -11.471 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.617 2.356 -12.180 1.00 0.00 H new ATOM 364 N SER A 26 8.646 1.507 -11.203 1.00 0.00 N ATOM 365 CA SER A 26 9.949 1.968 -11.679 1.00 0.00 C ATOM 366 C SER A 26 9.986 3.485 -11.847 1.00 0.00 C ATOM 367 O SER A 26 11.051 4.098 -11.779 1.00 0.00 O ATOM 368 CB SER A 26 10.295 1.291 -13.006 1.00 0.00 C ATOM 369 OG SER A 26 11.653 1.504 -13.349 1.00 0.00 O ATOM 0 H SER A 26 8.249 0.742 -11.748 1.00 0.00 H new ATOM 0 HA SER A 26 10.689 1.696 -10.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.098 0.221 -12.934 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.652 1.681 -13.795 1.00 0.00 H new ATOM 0 HG SER A 26 11.849 1.060 -14.200 1.00 0.00 H new ATOM 375 N VAL A 27 8.822 4.087 -12.067 1.00 0.00 N ATOM 376 CA VAL A 27 8.734 5.531 -12.244 1.00 0.00 C ATOM 377 C VAL A 27 8.093 6.197 -11.030 1.00 0.00 C ATOM 378 O VAL A 27 7.585 7.315 -11.119 1.00 0.00 O ATOM 379 CB VAL A 27 7.928 5.891 -13.510 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.481 5.437 -13.377 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.003 7.385 -13.786 1.00 0.00 C ATOM 0 H VAL A 27 7.929 3.598 -12.127 1.00 0.00 H new ATOM 0 HA VAL A 27 9.753 5.902 -12.356 1.00 0.00 H new ATOM 0 HB VAL A 27 8.370 5.366 -14.357 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.932 5.701 -14.281 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.450 4.357 -13.237 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.023 5.928 -12.518 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.429 7.619 -14.682 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.591 7.933 -12.938 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.043 7.676 -13.935 1.00 0.00 H new ATOM 391 N SER A 28 8.114 5.504 -9.896 1.00 0.00 N ATOM 392 CA SER A 28 7.529 6.036 -8.672 1.00 0.00 C ATOM 393 C SER A 28 8.003 5.259 -7.446 1.00 0.00 C ATOM 394 O SER A 28 8.854 5.728 -6.690 1.00 0.00 O ATOM 395 CB SER A 28 6.001 5.997 -8.765 1.00 0.00 C ATOM 396 OG SER A 28 5.444 7.280 -8.539 1.00 0.00 O ATOM 0 H SER A 28 8.528 4.577 -9.800 1.00 0.00 H new ATOM 0 HA SER A 28 7.857 7.069 -8.560 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.702 5.636 -9.749 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.607 5.292 -8.033 1.00 0.00 H new ATOM 0 HG SER A 28 4.955 7.279 -7.689 1.00 0.00 H new ATOM 402 N SER A 29 7.441 4.072 -7.258 1.00 0.00 N ATOM 403 CA SER A 29 7.792 3.219 -6.127 1.00 0.00 C ATOM 404 C SER A 29 7.359 3.851 -4.810 1.00 0.00 C ATOM 405 O SER A 29 7.855 4.908 -4.419 1.00 0.00 O ATOM 406 CB SER A 29 9.296 2.939 -6.108 1.00 0.00 C ATOM 407 OG SER A 29 9.625 1.982 -5.116 1.00 0.00 O ATOM 0 H SER A 29 6.735 3.675 -7.878 1.00 0.00 H new ATOM 0 HA SER A 29 7.261 2.274 -6.245 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.614 2.577 -7.086 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.839 3.865 -5.918 1.00 0.00 H new ATOM 0 HG SER A 29 10.591 1.820 -5.126 1.00 0.00 H new ATOM 413 N HIS A 30 6.415 3.198 -4.139 1.00 0.00 N ATOM 414 CA HIS A 30 5.889 3.690 -2.873 1.00 0.00 C ATOM 415 C HIS A 30 5.909 2.596 -1.806 1.00 0.00 C ATOM 416 O HIS A 30 6.506 1.538 -2.000 1.00 0.00 O ATOM 417 CB HIS A 30 4.463 4.198 -3.077 1.00 0.00 C ATOM 418 CG HIS A 30 4.344 5.197 -4.184 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.715 6.415 -4.036 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.774 5.153 -5.467 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.763 7.074 -5.179 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.400 6.332 -6.064 1.00 0.00 N ATOM 0 H HIS A 30 5.998 2.322 -4.454 1.00 0.00 H new ATOM 0 HA HIS A 30 6.523 4.507 -2.528 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.810 3.351 -3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.109 4.649 -2.150 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.281 6.754 -3.178 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.312 4.341 -5.934 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.350 8.056 -5.359 1.00 0.00 H new ATOM 431 N TYR A 31 5.252 2.861 -0.679 1.00 0.00 N ATOM 432 CA TYR A 31 5.195 1.901 0.419 1.00 0.00 C ATOM 433 C TYR A 31 3.878 2.019 1.182 1.00 0.00 C ATOM 434 O TYR A 31 3.329 3.111 1.326 1.00 0.00 O ATOM 435 CB TYR A 31 6.370 2.118 1.374 1.00 0.00 C ATOM 436 CG TYR A 31 7.617 1.358 0.986 1.00 0.00 C ATOM 437 CD1 TYR A 31 7.919 0.135 1.572 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.494 1.863 0.034 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.058 -0.563 1.220 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.635 1.171 -0.324 1.00 0.00 C ATOM 441 CZ TYR A 31 9.913 -0.041 0.272 1.00 0.00 C ATOM 442 OH TYR A 31 11.049 -0.733 -0.081 1.00 0.00 O ATOM 0 H TYR A 31 4.752 3.732 -0.503 1.00 0.00 H new ATOM 0 HA TYR A 31 5.258 0.899 -0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.602 3.182 1.415 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.070 1.818 2.378 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.252 -0.277 2.315 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.280 2.813 -0.434 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.278 -1.513 1.685 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.306 1.577 -1.067 1.00 0.00 H new ATOM 0 HH TYR A 31 11.541 -0.228 -0.762 1.00 0.00 H new ATOM 452 N CYS A 32 3.377 0.887 1.673 1.00 0.00 N ATOM 453 CA CYS A 32 2.129 0.866 2.423 1.00 0.00 C ATOM 454 C CYS A 32 2.378 1.210 3.887 1.00 0.00 C ATOM 455 O CYS A 32 3.431 0.891 4.439 1.00 0.00 O ATOM 456 CB CYS A 32 1.463 -0.509 2.314 1.00 0.00 C ATOM 457 SG CYS A 32 -0.356 -0.454 2.190 1.00 0.00 S ATOM 0 H CYS A 32 3.818 -0.026 1.563 1.00 0.00 H new ATOM 0 HA CYS A 32 1.462 1.615 1.997 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.860 -1.024 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.738 -1.103 3.185 1.00 0.00 H new ATOM 462 N THR A 33 1.406 1.864 4.510 1.00 0.00 N ATOM 463 CA THR A 33 1.523 2.251 5.910 1.00 0.00 C ATOM 464 C THR A 33 0.692 1.334 6.801 1.00 0.00 C ATOM 465 O THR A 33 0.416 1.660 7.956 1.00 0.00 O ATOM 466 CB THR A 33 1.078 3.704 6.098 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.335 3.792 6.152 1.00 0.00 O ATOM 468 CG2 THR A 33 1.554 4.626 4.996 1.00 0.00 C ATOM 0 H THR A 33 0.528 2.137 4.068 1.00 0.00 H new ATOM 0 HA THR A 33 2.570 2.157 6.200 1.00 0.00 H new ATOM 0 HB THR A 33 1.531 4.025 7.036 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.600 4.728 6.274 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.203 5.639 5.192 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.643 4.620 4.961 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.159 4.284 4.039 1.00 0.00 H new ATOM 476 N GLY A 34 0.293 0.184 6.260 1.00 0.00 N ATOM 477 CA GLY A 34 -0.505 -0.762 7.024 1.00 0.00 C ATOM 478 C GLY A 34 -1.670 -0.104 7.743 1.00 0.00 C ATOM 479 O GLY A 34 -2.126 -0.595 8.776 1.00 0.00 O ATOM 0 H GLY A 34 0.508 -0.109 5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.886 -1.533 6.354 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.132 -1.261 7.755 1.00 0.00 H new ATOM 483 N ARG A 35 -2.150 1.009 7.198 1.00 0.00 N ATOM 484 CA ARG A 35 -3.266 1.735 7.796 1.00 0.00 C ATOM 485 C ARG A 35 -4.478 1.732 6.870 1.00 0.00 C ATOM 486 O ARG A 35 -5.620 1.677 7.326 1.00 0.00 O ATOM 487 CB ARG A 35 -2.855 3.174 8.111 1.00 0.00 C ATOM 488 CG ARG A 35 -3.472 3.717 9.389 1.00 0.00 C ATOM 489 CD ARG A 35 -2.543 3.535 10.578 1.00 0.00 C ATOM 490 NE ARG A 35 -2.426 2.133 10.972 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.440 1.654 11.727 1.00 0.00 C ATOM 492 NH1 ARG A 35 -0.485 2.461 12.172 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.409 0.366 12.039 1.00 0.00 N ATOM 0 H ARG A 35 -1.784 1.428 6.343 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.539 1.230 8.723 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.769 3.223 8.192 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.142 3.816 7.278 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.700 4.775 9.263 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.416 3.208 9.583 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.556 3.925 10.330 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.914 4.119 11.421 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.142 1.483 10.649 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.505 3.453 11.936 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.268 2.089 12.750 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.141 -0.259 11.700 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.653 -0.001 12.618 1.00 0.00 H new ATOM 507 N SER A 36 -4.221 1.791 5.568 1.00 0.00 N ATOM 508 CA SER A 36 -5.289 1.793 4.575 1.00 0.00 C ATOM 509 C SER A 36 -4.908 0.937 3.373 1.00 0.00 C ATOM 510 O SER A 36 -3.774 0.470 3.268 1.00 0.00 O ATOM 511 CB SER A 36 -5.591 3.223 4.123 1.00 0.00 C ATOM 512 OG SER A 36 -4.406 3.896 3.733 1.00 0.00 O ATOM 0 H SER A 36 -3.281 1.838 5.175 1.00 0.00 H new ATOM 0 HA SER A 36 -6.183 1.370 5.034 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.293 3.204 3.289 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.073 3.770 4.933 1.00 0.00 H new ATOM 0 HG SER A 36 -4.626 4.807 3.447 1.00 0.00 H new ATOM 518 N CYS A 37 -5.858 0.737 2.467 1.00 0.00 N ATOM 519 CA CYS A 37 -5.614 -0.061 1.274 1.00 0.00 C ATOM 520 C CYS A 37 -5.353 0.835 0.065 1.00 0.00 C ATOM 521 O CYS A 37 -5.427 0.387 -1.079 1.00 0.00 O ATOM 522 CB CYS A 37 -6.805 -0.981 1.002 1.00 0.00 C ATOM 523 SG CYS A 37 -6.720 -2.582 1.869 1.00 0.00 S ATOM 0 H CYS A 37 -6.802 1.116 2.536 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.727 -0.671 1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.721 -0.469 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.872 -1.164 -0.070 1.00 0.00 H new ATOM 528 N GLU A 38 -5.048 2.103 0.329 1.00 0.00 N ATOM 529 CA GLU A 38 -4.776 3.063 -0.735 1.00 0.00 C ATOM 530 C GLU A 38 -3.313 3.501 -0.719 1.00 0.00 C ATOM 531 O GLU A 38 -2.919 4.358 0.071 1.00 0.00 O ATOM 532 CB GLU A 38 -5.686 4.284 -0.594 1.00 0.00 C ATOM 533 CG GLU A 38 -6.141 4.861 -1.924 1.00 0.00 C ATOM 534 CD GLU A 38 -5.115 5.795 -2.535 1.00 0.00 C ATOM 535 OE1 GLU A 38 -4.015 5.320 -2.887 1.00 0.00 O ATOM 536 OE2 GLU A 38 -5.411 7.002 -2.663 1.00 0.00 O ATOM 0 H GLU A 38 -4.983 2.489 1.271 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.978 2.574 -1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.563 4.007 -0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.159 5.056 -0.034 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.345 4.046 -2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.078 5.400 -1.781 1.00 0.00 H new ATOM 543 N CYS A 39 -2.515 2.907 -1.602 1.00 0.00 N ATOM 544 CA CYS A 39 -1.094 3.230 -1.702 1.00 0.00 C ATOM 545 C CYS A 39 -0.892 4.738 -1.870 1.00 0.00 C ATOM 546 O CYS A 39 -1.437 5.343 -2.794 1.00 0.00 O ATOM 547 CB CYS A 39 -0.469 2.475 -2.880 1.00 0.00 C ATOM 548 SG CYS A 39 1.352 2.543 -2.947 1.00 0.00 S ATOM 0 H CYS A 39 -2.830 2.196 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.601 2.921 -0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.779 1.431 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.869 2.882 -3.809 1.00 0.00 H new ATOM 553 N PRO A 40 -0.110 5.370 -0.974 1.00 0.00 N ATOM 554 CA PRO A 40 0.149 6.814 -1.030 1.00 0.00 C ATOM 555 C PRO A 40 0.832 7.235 -2.326 1.00 0.00 C ATOM 556 O PRO A 40 1.299 6.395 -3.095 1.00 0.00 O ATOM 557 CB PRO A 40 1.071 7.070 0.169 1.00 0.00 C ATOM 558 CG PRO A 40 1.637 5.737 0.518 1.00 0.00 C ATOM 559 CD PRO A 40 0.577 4.735 0.164 1.00 0.00 C ATOM 0 HA PRO A 40 -0.777 7.388 -0.998 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.860 7.778 -0.085 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.518 7.495 1.007 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.556 5.546 -0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.887 5.684 1.578 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.007 3.772 -0.110 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.103 4.555 0.997 1.00 0.00 H new ATOM 567 N SER A 41 0.886 8.542 -2.559 1.00 0.00 N ATOM 568 CA SER A 41 1.511 9.080 -3.762 1.00 0.00 C ATOM 569 C SER A 41 2.923 9.579 -3.468 1.00 0.00 C ATOM 570 O SER A 41 3.424 10.481 -4.139 1.00 0.00 O ATOM 571 CB SER A 41 0.665 10.218 -4.335 1.00 0.00 C ATOM 572 OG SER A 41 -0.585 9.740 -4.801 1.00 0.00 O ATOM 0 H SER A 41 0.504 9.249 -1.930 1.00 0.00 H new ATOM 0 HA SER A 41 1.576 8.277 -4.497 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.505 10.977 -3.570 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.202 10.698 -5.153 1.00 0.00 H new ATOM 0 HG SER A 41 -1.107 10.487 -5.161 1.00 0.00 H new ATOM 578 N TYR A 42 3.560 8.985 -2.464 1.00 0.00 N ATOM 579 CA TYR A 42 4.915 9.368 -2.087 1.00 0.00 C ATOM 580 C TYR A 42 5.782 8.133 -1.848 1.00 0.00 C ATOM 581 O TYR A 42 5.301 7.115 -1.352 1.00 0.00 O ATOM 582 CB TYR A 42 4.891 10.245 -0.832 1.00 0.00 C ATOM 583 CG TYR A 42 4.482 9.504 0.422 1.00 0.00 C ATOM 584 CD1 TYR A 42 3.191 9.606 0.924 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.390 8.702 1.103 1.00 0.00 C ATOM 586 CE1 TYR A 42 2.816 8.930 2.069 1.00 0.00 C ATOM 587 CE2 TYR A 42 5.022 8.022 2.249 1.00 0.00 C ATOM 588 CZ TYR A 42 3.734 8.140 2.728 1.00 0.00 C ATOM 589 OH TYR A 42 3.364 7.465 3.868 1.00 0.00 O ATOM 0 H TYR A 42 3.160 8.237 -1.898 1.00 0.00 H new ATOM 0 HA TYR A 42 5.348 9.939 -2.909 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.881 10.676 -0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.203 11.075 -0.993 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.469 10.224 0.411 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.400 8.608 0.731 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.808 9.020 2.446 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.739 7.402 2.766 1.00 0.00 H new ATOM 0 HH TYR A 42 4.128 6.954 4.208 1.00 0.00 H new ATOM 599 N PRO A 43 7.078 8.206 -2.200 1.00 0.00 N ATOM 600 CA PRO A 43 8.007 7.087 -2.021 1.00 0.00 C ATOM 601 C PRO A 43 8.391 6.881 -0.560 1.00 0.00 C ATOM 602 O PRO A 43 8.443 7.832 0.219 1.00 0.00 O ATOM 603 CB PRO A 43 9.226 7.510 -2.841 1.00 0.00 C ATOM 604 CG PRO A 43 9.193 8.998 -2.816 1.00 0.00 C ATOM 605 CD PRO A 43 7.738 9.382 -2.800 1.00 0.00 C ATOM 0 HA PRO A 43 7.572 6.138 -2.335 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.149 7.126 -2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.170 7.129 -3.861 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.708 9.385 -1.937 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.696 9.414 -3.689 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.567 10.283 -2.210 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.365 9.583 -3.804 1.00 0.00 H new ATOM 613 N GLY A 44 8.659 5.631 -0.195 1.00 0.00 N ATOM 614 CA GLY A 44 9.035 5.323 1.172 1.00 0.00 C ATOM 615 C GLY A 44 10.318 6.013 1.591 1.00 0.00 C ATOM 616 O GLY A 44 10.500 6.343 2.763 1.00 0.00 O ATOM 0 H GLY A 44 8.622 4.827 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.230 5.622 1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.155 4.245 1.278 1.00 0.00 H new ATOM 620 N ASN A 45 11.211 6.231 0.631 1.00 0.00 N ATOM 621 CA ASN A 45 12.484 6.886 0.906 1.00 0.00 C ATOM 622 C ASN A 45 12.314 8.400 0.972 1.00 0.00 C ATOM 623 O ASN A 45 12.554 9.106 -0.008 1.00 0.00 O ATOM 624 CB ASN A 45 13.511 6.523 -0.169 1.00 0.00 C ATOM 625 CG ASN A 45 13.955 5.076 -0.080 1.00 0.00 C ATOM 626 OD1 ASN A 45 13.335 4.188 -0.664 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.034 4.832 0.655 1.00 0.00 N ATOM 0 H ASN A 45 11.076 5.964 -0.344 1.00 0.00 H new ATOM 0 HA ASN A 45 12.842 6.536 1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.083 6.709 -1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.380 7.173 -0.071 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.379 3.877 0.752 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.517 5.599 1.122 1.00 0.00 H new ATOM 634 N GLY A 46 11.899 8.893 2.134 1.00 0.00 N ATOM 635 CA GLY A 46 11.704 10.321 2.307 1.00 0.00 C ATOM 636 C GLY A 46 12.802 10.961 3.133 1.00 0.00 C ATOM 637 O GLY A 46 13.512 10.225 3.849 1.00 0.00 O ATOM 638 OXT GLY A 46 12.953 12.199 3.062 1.00 0.00 O ATOM 0 H GLY A 46 11.694 8.329 2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.664 10.800 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.742 10.497 2.788 1.00 0.00 H new TER 642 GLY A 46