USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 235 hydrogens (7 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 NoAdj-H: A 6 HYP H : A 6 HYP N : A 5 ASP C :(H bumps) USER MOD Set 1.1: A 26 THR OG1 : rot 98:sc= 1.19 USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.0308 (180deg=0) USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -133:sc= 0.0846 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0197) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.240 5.597 -3.634 1.00 61.40 N ATOM 2 CA GLY A 1 -14.131 4.632 -3.397 1.00 64.33 C ATOM 3 C GLY A 1 -13.256 5.031 -2.226 1.00 44.51 C ATOM 4 O GLY A 1 -13.126 6.220 -1.920 1.00 21.11 O ATOM 0 H1 GLY A 1 -16.146 5.154 -3.379 1.00 61.40 H new ATOM 0 H2 GLY A 1 -15.093 6.445 -3.051 1.00 61.40 H new ATOM 0 H3 GLY A 1 -15.257 5.866 -4.638 1.00 61.40 H new ATOM 0 HA2 GLY A 1 -14.548 3.642 -3.214 1.00 64.33 H new ATOM 0 HA3 GLY A 1 -13.519 4.559 -4.296 1.00 64.33 H new ATOM 10 N TRP A 2 -12.656 4.028 -1.573 1.00 44.01 N ATOM 11 CA TRP A 2 -11.780 4.257 -0.420 1.00 61.41 C ATOM 12 C TRP A 2 -10.313 4.288 -0.846 1.00 42.22 C ATOM 13 O TRP A 2 -9.944 3.702 -1.869 1.00 0.45 O ATOM 14 CB TRP A 2 -11.987 3.166 0.640 1.00 32.44 C ATOM 15 CG TRP A 2 -13.352 3.185 1.269 1.00 42.43 C ATOM 16 CD1 TRP A 2 -13.718 3.856 2.400 1.00 30.54 C ATOM 17 CD2 TRP A 2 -14.531 2.505 0.808 1.00 3.20 C ATOM 18 NE1 TRP A 2 -15.047 3.638 2.672 1.00 20.25 N ATOM 19 CE2 TRP A 2 -15.568 2.812 1.710 1.00 61.41 C ATOM 20 CE3 TRP A 2 -14.813 1.667 -0.280 1.00 63.53 C ATOM 21 CZ2 TRP A 2 -16.859 2.314 1.559 1.00 12.44 C ATOM 22 CZ3 TRP A 2 -16.096 1.174 -0.427 1.00 74.14 C ATOM 23 CH2 TRP A 2 -17.105 1.498 0.488 1.00 5.32 C ATOM 0 H TRP A 2 -12.763 3.046 -1.826 1.00 44.01 H new ATOM 0 HA TRP A 2 -12.040 5.225 0.008 1.00 61.41 H new ATOM 0 HB2 TRP A 2 -11.821 2.191 0.182 1.00 32.44 H new ATOM 0 HB3 TRP A 2 -11.235 3.283 1.421 1.00 32.44 H new ATOM 0 HD1 TRP A 2 -13.058 4.470 2.995 1.00 30.54 H new ATOM 0 HE1 TRP A 2 -15.562 4.027 3.461 1.00 20.25 H new ATOM 0 HE3 TRP A 2 -14.041 1.411 -0.991 1.00 63.53 H new ATOM 0 HZ2 TRP A 2 -17.640 2.563 2.263 1.00 12.44 H new ATOM 0 HZ3 TRP A 2 -16.324 0.528 -1.262 1.00 74.14 H new ATOM 0 HH2 TRP A 2 -18.097 1.096 0.346 1.00 5.32 H new ATOM 34 N CYS A 3 -9.488 4.985 -0.058 1.00 62.13 N ATOM 35 CA CYS A 3 -8.057 5.093 -0.330 1.00 3.54 C ATOM 36 C CYS A 3 -7.255 4.437 0.788 1.00 31.15 C ATOM 37 O CYS A 3 -7.631 4.523 1.962 1.00 1.24 O ATOM 38 CB CYS A 3 -7.646 6.560 -0.484 1.00 5.42 C ATOM 39 SG CYS A 3 -6.036 6.800 -1.295 1.00 44.32 S ATOM 0 H CYS A 3 -9.792 5.485 0.778 1.00 62.13 H new ATOM 0 HA CYS A 3 -7.846 4.575 -1.265 1.00 3.54 H new ATOM 0 HB2 CYS A 3 -8.411 7.082 -1.058 1.00 5.42 H new ATOM 0 HB3 CYS A 3 -7.616 7.023 0.502 1.00 5.42 H new ATOM 44 N GLY A 4 -6.152 3.781 0.411 1.00 53.21 N ATOM 45 CA GLY A 4 -5.299 3.099 1.377 1.00 71.13 C ATOM 46 C GLY A 4 -4.241 4.010 1.977 1.00 23.32 C ATOM 47 O GLY A 4 -3.556 4.736 1.251 1.00 73.01 O ATOM 0 H GLY A 4 -5.834 3.711 -0.556 1.00 53.21 H new ATOM 0 HA2 GLY A 4 -5.917 2.692 2.177 1.00 71.13 H new ATOM 0 HA3 GLY A 4 -4.811 2.254 0.891 1.00 71.13 H new ATOM 51 N ASP A 5 -4.114 3.958 3.308 1.00 13.40 N ATOM 52 CA ASP A 5 -3.146 4.779 4.044 1.00 21.21 C ATOM 53 C ASP A 5 -1.777 4.079 4.138 1.00 50.42 C ATOM 54 O ASP A 5 -1.712 2.855 3.982 1.00 11.14 O ATOM 55 CB ASP A 5 -3.679 5.071 5.452 1.00 21.34 C ATOM 56 CG ASP A 5 -4.839 6.049 5.446 1.00 50.52 C ATOM 57 OD1 ASP A 5 -4.588 7.269 5.537 1.00 22.14 O ATOM 58 OD2 ASP A 5 -5.999 5.595 5.350 1.00 44.31 O ATOM 0 H ASP A 5 -4.676 3.349 3.902 1.00 13.40 H new ATOM 0 HA ASP A 5 -3.011 5.715 3.501 1.00 21.21 H new ATOM 0 HB2 ASP A 5 -3.998 4.138 5.916 1.00 21.34 H new ATOM 0 HB3 ASP A 5 -2.873 5.473 6.065 1.00 21.34 H new HETATM 63 N HYP A 6 -0.649 4.829 4.397 1.00 12.45 N HETATM 64 CA HYP A 6 0.701 4.219 4.508 1.00 21.43 C HETATM 65 C HYP A 6 0.789 3.180 5.630 1.00 35.02 C HETATM 66 O HYP A 6 0.413 3.454 6.776 1.00 53.54 O HETATM 67 CB HYP A 6 1.626 5.405 4.810 1.00 31.21 C HETATM 68 CG HYP A 6 0.855 6.625 4.396 1.00 30.14 C HETATM 69 CD HYP A 6 -0.590 6.306 4.582 1.00 40.22 C HETATM 70 OD1 HYP A 6 1.045 6.914 3.014 1.00 22.11 O HETATM 0 HD23 HYP A 6 -1.212 6.826 3.854 1.00 40.22 H new HETATM 0 HD22 HYP A 6 -0.942 6.601 5.571 1.00 40.22 H new HETATM 0 HG HYP A 6 1.189 7.478 4.986 1.00 30.14 H new HETATM 0 HD1 HYP A 6 0.530 7.712 2.773 1.00 22.11 H new HETATM 0 HB3 HYP A 6 1.884 5.443 5.868 1.00 31.21 H new HETATM 0 HB2 HYP A 6 2.562 5.325 4.257 1.00 31.21 H new HETATM 0 HA HYP A 6 0.965 3.681 3.598 1.00 21.43 H new ATOM 78 N GLY A 7 1.281 1.990 5.277 1.00 11.24 N ATOM 79 CA GLY A 7 1.408 0.904 6.240 1.00 24.33 C ATOM 80 C GLY A 7 0.469 -0.256 5.945 1.00 21.51 C ATOM 81 O GLY A 7 0.289 -1.140 6.788 1.00 14.52 O ATOM 0 H GLY A 7 1.596 1.759 4.335 1.00 11.24 H new ATOM 0 HA2 GLY A 7 2.436 0.543 6.240 1.00 24.33 H new ATOM 0 HA3 GLY A 7 1.204 1.286 7.240 1.00 24.33 H new ATOM 85 N ALA A 8 -0.127 -0.248 4.742 1.00 41.25 N ATOM 86 CA ALA A 8 -1.056 -1.296 4.314 1.00 41.33 C ATOM 87 C ALA A 8 -0.316 -2.436 3.612 1.00 20.42 C ATOM 88 O ALA A 8 0.749 -2.224 3.026 1.00 14.42 O ATOM 89 CB ALA A 8 -2.124 -0.708 3.400 1.00 75.51 C ATOM 0 H ALA A 8 0.023 0.482 4.045 1.00 41.25 H new ATOM 0 HA ALA A 8 -1.538 -1.708 5.200 1.00 41.33 H new ATOM 0 HB1 ALA A 8 -2.809 -1.496 3.088 1.00 75.51 H new ATOM 0 HB2 ALA A 8 -2.677 0.063 3.936 1.00 75.51 H new ATOM 0 HB3 ALA A 8 -1.650 -0.270 2.522 1.00 75.51 H new ATOM 95 N THR A 9 -0.895 -3.643 3.680 1.00 4.31 N ATOM 96 CA THR A 9 -0.301 -4.837 3.066 1.00 11.24 C ATOM 97 C THR A 9 -0.766 -5.002 1.615 1.00 75.12 C ATOM 98 O THR A 9 -1.934 -4.756 1.299 1.00 11.15 O ATOM 99 CB THR A 9 -0.653 -6.119 3.863 1.00 52.44 C ATOM 100 OG1 THR A 9 -0.856 -5.806 5.249 1.00 61.44 O ATOM 101 CG2 THR A 9 0.455 -7.164 3.750 1.00 23.31 C ATOM 0 H THR A 9 -1.779 -3.818 4.157 1.00 4.31 H new ATOM 0 HA THR A 9 0.780 -4.697 3.083 1.00 11.24 H new ATOM 0 HB THR A 9 -1.569 -6.527 3.437 1.00 52.44 H new ATOM 0 HG1 THR A 9 -1.079 -6.624 5.740 1.00 61.44 H new ATOM 0 HG21 THR A 9 0.178 -8.051 4.320 1.00 23.31 H new ATOM 0 HG22 THR A 9 0.595 -7.434 2.703 1.00 23.31 H new ATOM 0 HG23 THR A 9 1.384 -6.754 4.146 1.00 23.31 H new ATOM 109 N CYS A 10 0.165 -5.421 0.750 1.00 41.21 N ATOM 110 CA CYS A 10 -0.124 -5.632 -0.669 1.00 73.21 C ATOM 111 C CYS A 10 -0.150 -7.120 -1.003 1.00 11.41 C ATOM 112 O CYS A 10 0.571 -7.913 -0.390 1.00 45.43 O ATOM 113 CB CYS A 10 0.920 -4.922 -1.536 1.00 61.33 C ATOM 114 SG CYS A 10 1.021 -3.124 -1.258 1.00 72.12 S ATOM 0 H CYS A 10 1.130 -5.621 1.013 1.00 41.21 H new ATOM 0 HA CYS A 10 -1.108 -5.212 -0.880 1.00 73.21 H new ATOM 0 HB2 CYS A 10 1.898 -5.364 -1.343 1.00 61.33 H new ATOM 0 HB3 CYS A 10 0.689 -5.104 -2.586 1.00 61.33 H new ATOM 119 N GLY A 11 -0.986 -7.484 -1.981 1.00 44.13 N ATOM 120 CA GLY A 11 -1.108 -8.874 -2.398 1.00 65.43 C ATOM 121 C GLY A 11 -2.384 -9.133 -3.176 1.00 60.04 C ATOM 122 O GLY A 11 -2.332 -9.537 -4.342 1.00 2.13 O ATOM 0 H GLY A 11 -1.583 -6.835 -2.493 1.00 44.13 H new ATOM 0 HA2 GLY A 11 -0.249 -9.143 -3.013 1.00 65.43 H new ATOM 0 HA3 GLY A 11 -1.084 -9.518 -1.519 1.00 65.43 H new ATOM 126 N LYS A 12 -3.526 -8.899 -2.523 1.00 30.11 N ATOM 127 CA LYS A 12 -4.839 -9.100 -3.141 1.00 32.41 C ATOM 128 C LYS A 12 -5.405 -7.779 -3.658 1.00 65.05 C ATOM 129 O LYS A 12 -5.071 -6.709 -3.139 1.00 21.02 O ATOM 130 CB LYS A 12 -5.808 -9.732 -2.140 1.00 4.24 C ATOM 131 CG LYS A 12 -5.590 -11.223 -1.945 1.00 74.14 C ATOM 132 CD LYS A 12 -6.552 -11.801 -0.921 1.00 62.42 C ATOM 133 CE LYS A 12 -6.359 -13.301 -0.765 1.00 21.23 C ATOM 134 NZ LYS A 12 -6.964 -14.065 -1.894 1.00 14.34 N ATOM 0 H LYS A 12 -3.567 -8.568 -1.559 1.00 30.11 H new ATOM 0 HA LYS A 12 -4.715 -9.776 -3.987 1.00 32.41 H new ATOM 0 HB2 LYS A 12 -5.704 -9.229 -1.179 1.00 4.24 H new ATOM 0 HB3 LYS A 12 -6.830 -9.563 -2.480 1.00 4.24 H new ATOM 0 HG2 LYS A 12 -5.719 -11.738 -2.897 1.00 74.14 H new ATOM 0 HG3 LYS A 12 -4.564 -11.402 -1.623 1.00 74.14 H new ATOM 0 HD2 LYS A 12 -6.400 -11.311 0.041 1.00 62.42 H new ATOM 0 HD3 LYS A 12 -7.578 -11.594 -1.226 1.00 62.42 H new ATOM 0 HE2 LYS A 12 -5.294 -13.525 -0.706 1.00 21.23 H new ATOM 0 HE3 LYS A 12 -6.806 -13.628 0.174 1.00 21.23 H new ATOM 0 HZ1 LYS A 12 -6.809 -15.083 -1.747 1.00 14.34 H new ATOM 0 HZ2 LYS A 12 -7.985 -13.873 -1.935 1.00 14.34 H new ATOM 0 HZ3 LYS A 12 -6.520 -13.773 -2.788 1.00 14.34 H new ATOM 148 N LEU A 13 -6.264 -7.867 -4.681 1.00 73.20 N ATOM 149 CA LEU A 13 -6.883 -6.683 -5.283 1.00 72.22 C ATOM 150 C LEU A 13 -8.245 -6.386 -4.646 1.00 63.51 C ATOM 151 O LEU A 13 -9.258 -7.018 -4.975 1.00 51.15 O ATOM 152 CB LEU A 13 -7.025 -6.862 -6.805 1.00 14.12 C ATOM 153 CG LEU A 13 -5.709 -6.895 -7.594 1.00 34.55 C ATOM 154 CD1 LEU A 13 -5.144 -8.309 -7.654 1.00 41.40 C ATOM 155 CD2 LEU A 13 -5.919 -6.346 -8.998 1.00 64.12 C ATOM 0 H LEU A 13 -6.546 -8.749 -5.109 1.00 73.20 H new ATOM 0 HA LEU A 13 -6.231 -5.830 -5.093 1.00 72.22 H new ATOM 0 HB2 LEU A 13 -7.565 -7.790 -6.995 1.00 14.12 H new ATOM 0 HB3 LEU A 13 -7.640 -6.050 -7.193 1.00 14.12 H new ATOM 0 HG LEU A 13 -4.987 -6.264 -7.076 1.00 34.55 H new ATOM 0 HD11 LEU A 13 -4.212 -8.305 -8.219 1.00 41.40 H new ATOM 0 HD12 LEU A 13 -4.954 -8.668 -6.643 1.00 41.40 H new ATOM 0 HD13 LEU A 13 -5.862 -8.967 -8.144 1.00 41.40 H new ATOM 0 HD21 LEU A 13 -4.977 -6.376 -9.545 1.00 64.12 H new ATOM 0 HD22 LEU A 13 -6.660 -6.952 -9.519 1.00 64.12 H new ATOM 0 HD23 LEU A 13 -6.271 -5.316 -8.937 1.00 64.12 H new ATOM 167 N ARG A 14 -8.245 -5.429 -3.708 1.00 31.32 N ATOM 168 CA ARG A 14 -9.461 -5.011 -2.999 1.00 10.42 C ATOM 169 C ARG A 14 -9.447 -3.501 -2.754 1.00 31.35 C ATOM 170 O ARG A 14 -10.438 -2.815 -3.017 1.00 1.13 O ATOM 171 CB ARG A 14 -9.605 -5.760 -1.661 1.00 41.20 C ATOM 172 CG ARG A 14 -9.980 -7.227 -1.812 1.00 51.43 C ATOM 173 CD ARG A 14 -10.054 -7.925 -0.462 1.00 32.12 C ATOM 174 NE ARG A 14 -10.391 -9.347 -0.596 1.00 5.42 N ATOM 175 CZ ARG A 14 -10.333 -10.244 0.399 1.00 3.21 C ATOM 176 NH1 ARG A 14 -9.950 -9.889 1.625 1.00 31.32 N ATOM 177 NH2 ARG A 14 -10.663 -11.505 0.162 1.00 41.21 N ATOM 0 H ARG A 14 -7.406 -4.925 -3.421 1.00 31.32 H new ATOM 0 HA ARG A 14 -10.316 -5.260 -3.627 1.00 10.42 H new ATOM 0 HB2 ARG A 14 -8.665 -5.690 -1.114 1.00 41.20 H new ATOM 0 HB3 ARG A 14 -10.363 -5.262 -1.057 1.00 41.20 H new ATOM 0 HG2 ARG A 14 -10.942 -7.308 -2.318 1.00 51.43 H new ATOM 0 HG3 ARG A 14 -9.246 -7.728 -2.442 1.00 51.43 H new ATOM 0 HD2 ARG A 14 -9.097 -7.826 0.050 1.00 32.12 H new ATOM 0 HD3 ARG A 14 -10.801 -7.432 0.160 1.00 32.12 H new ATOM 0 HE ARG A 14 -10.691 -9.677 -1.513 1.00 5.42 H new ATOM 0 HH11 ARG A 14 -9.695 -8.921 1.819 1.00 31.32 H new ATOM 0 HH12 ARG A 14 -9.912 -10.586 2.369 1.00 31.32 H new ATOM 0 HH21 ARG A 14 -10.959 -11.788 -0.772 1.00 41.21 H new ATOM 0 HH22 ARG A 14 -10.621 -12.193 0.914 1.00 41.21 H new ATOM 191 N LEU A 15 -8.310 -2.997 -2.248 1.00 51.52 N ATOM 192 CA LEU A 15 -8.134 -1.573 -1.963 1.00 12.23 C ATOM 193 C LEU A 15 -6.765 -1.099 -2.458 1.00 74.35 C ATOM 194 O LEU A 15 -5.758 -1.789 -2.276 1.00 4.44 O ATOM 195 CB LEU A 15 -8.308 -1.308 -0.444 1.00 22.50 C ATOM 196 CG LEU A 15 -7.956 0.107 0.081 1.00 24.53 C ATOM 197 CD1 LEU A 15 -8.831 1.185 -0.547 1.00 11.42 C ATOM 198 CD2 LEU A 15 -8.088 0.151 1.596 1.00 14.31 C ATOM 0 H LEU A 15 -7.493 -3.566 -2.027 1.00 51.52 H new ATOM 0 HA LEU A 15 -8.897 -1.004 -2.494 1.00 12.23 H new ATOM 0 HB2 LEU A 15 -9.346 -1.515 -0.183 1.00 22.50 H new ATOM 0 HB3 LEU A 15 -7.694 -2.029 0.096 1.00 22.50 H new ATOM 0 HG LEU A 15 -6.924 0.312 -0.204 1.00 24.53 H new ATOM 0 HD11 LEU A 15 -8.549 2.160 -0.150 1.00 11.42 H new ATOM 0 HD12 LEU A 15 -8.694 1.180 -1.628 1.00 11.42 H new ATOM 0 HD13 LEU A 15 -9.877 0.987 -0.313 1.00 11.42 H new ATOM 0 HD21 LEU A 15 -7.838 1.150 1.954 1.00 14.31 H new ATOM 0 HD22 LEU A 15 -9.113 -0.090 1.879 1.00 14.31 H new ATOM 0 HD23 LEU A 15 -7.408 -0.575 2.042 1.00 14.31 H new ATOM 210 N TYR A 16 -6.752 0.084 -3.081 1.00 71.42 N ATOM 211 CA TYR A 16 -5.523 0.680 -3.611 1.00 4.33 C ATOM 212 C TYR A 16 -4.912 1.650 -2.601 1.00 71.42 C ATOM 213 O TYR A 16 -5.622 2.214 -1.765 1.00 14.50 O ATOM 214 CB TYR A 16 -5.807 1.408 -4.930 1.00 45.31 C ATOM 215 CG TYR A 16 -6.157 0.484 -6.076 1.00 3.32 C ATOM 216 CD1 TYR A 16 -7.475 0.123 -6.324 1.00 50.14 C ATOM 217 CD2 TYR A 16 -5.170 -0.026 -6.910 1.00 62.15 C ATOM 218 CE1 TYR A 16 -7.800 -0.722 -7.369 1.00 23.13 C ATOM 219 CE2 TYR A 16 -5.486 -0.871 -7.957 1.00 71.02 C ATOM 220 CZ TYR A 16 -6.802 -1.216 -8.182 1.00 70.52 C ATOM 221 OH TYR A 16 -7.121 -2.057 -9.224 1.00 44.21 O ATOM 0 H TYR A 16 -7.587 0.651 -3.231 1.00 71.42 H new ATOM 0 HA TYR A 16 -4.810 -0.123 -3.797 1.00 4.33 H new ATOM 0 HB2 TYR A 16 -6.628 2.109 -4.778 1.00 45.31 H new ATOM 0 HB3 TYR A 16 -4.932 1.997 -5.205 1.00 45.31 H new ATOM 0 HD1 TYR A 16 -8.259 0.509 -5.690 1.00 50.14 H new ATOM 0 HD2 TYR A 16 -4.138 0.242 -6.737 1.00 62.15 H new ATOM 0 HE1 TYR A 16 -8.830 -0.994 -7.547 1.00 23.13 H new ATOM 0 HE2 TYR A 16 -4.706 -1.259 -8.596 1.00 71.02 H new ATOM 0 HH TYR A 16 -6.303 -2.314 -9.699 1.00 44.21 H new ATOM 231 N CYS A 17 -3.590 1.836 -2.693 1.00 3.12 N ATOM 232 CA CYS A 17 -2.857 2.731 -1.795 1.00 31.44 C ATOM 233 C CYS A 17 -2.789 4.149 -2.355 1.00 31.34 C ATOM 234 O CYS A 17 -2.586 4.342 -3.556 1.00 62.45 O ATOM 235 CB CYS A 17 -1.452 2.193 -1.536 1.00 35.33 C ATOM 236 SG CYS A 17 -1.417 0.718 -0.467 1.00 50.33 S ATOM 0 H CYS A 17 -3.003 1.373 -3.387 1.00 3.12 H new ATOM 0 HA CYS A 17 -3.399 2.771 -0.850 1.00 31.44 H new ATOM 0 HB2 CYS A 17 -0.984 1.950 -2.490 1.00 35.33 H new ATOM 0 HB3 CYS A 17 -0.851 2.978 -1.077 1.00 35.33 H new ATOM 241 N CYS A 18 -2.963 5.137 -1.460 1.00 3.34 N ATOM 242 CA CYS A 18 -2.943 6.567 -1.818 1.00 33.31 C ATOM 243 C CYS A 18 -1.647 6.996 -2.527 1.00 2.12 C ATOM 244 O CYS A 18 -1.651 7.962 -3.297 1.00 64.54 O ATOM 245 CB CYS A 18 -3.147 7.419 -0.564 1.00 30.32 C ATOM 246 SG CYS A 18 -4.765 7.183 0.244 1.00 23.13 S ATOM 0 H CYS A 18 -3.122 4.967 -0.467 1.00 3.34 H new ATOM 0 HA CYS A 18 -3.759 6.724 -2.524 1.00 33.31 H new ATOM 0 HB2 CYS A 18 -2.359 7.187 0.152 1.00 30.32 H new ATOM 0 HB3 CYS A 18 -3.036 8.470 -0.830 1.00 30.32 H new ATOM 251 N SER A 19 -0.546 6.274 -2.263 1.00 34.14 N ATOM 252 CA SER A 19 0.753 6.575 -2.877 1.00 11.22 C ATOM 253 C SER A 19 0.953 5.799 -4.184 1.00 73.13 C ATOM 254 O SER A 19 1.657 6.267 -5.084 1.00 62.25 O ATOM 255 CB SER A 19 1.886 6.247 -1.903 1.00 44.24 C ATOM 256 OG SER A 19 1.772 7.006 -0.712 1.00 3.45 O ATOM 0 H SER A 19 -0.532 5.477 -1.627 1.00 34.14 H new ATOM 0 HA SER A 19 0.769 7.640 -3.110 1.00 11.22 H new ATOM 0 HB2 SER A 19 1.867 5.184 -1.663 1.00 44.24 H new ATOM 0 HB3 SER A 19 2.847 6.450 -2.376 1.00 44.24 H new ATOM 0 HG SER A 19 2.645 7.389 -0.483 1.00 3.45 H new ATOM 262 N GLY A 20 0.326 4.614 -4.277 1.00 33.44 N ATOM 263 CA GLY A 20 0.422 3.780 -5.475 1.00 1.41 C ATOM 264 C GLY A 20 1.746 3.036 -5.613 1.00 5.30 C ATOM 265 O GLY A 20 2.216 2.817 -6.732 1.00 74.21 O ATOM 0 H GLY A 20 -0.251 4.217 -3.535 1.00 33.44 H new ATOM 0 HA2 GLY A 20 -0.391 3.054 -5.465 1.00 1.41 H new ATOM 0 HA3 GLY A 20 0.277 4.408 -6.354 1.00 1.41 H new ATOM 269 N PHE A 21 2.343 2.649 -4.476 1.00 3.21 N ATOM 270 CA PHE A 21 3.617 1.924 -4.473 1.00 43.15 C ATOM 271 C PHE A 21 3.593 0.772 -3.465 1.00 30.54 C ATOM 272 O PHE A 21 3.395 0.984 -2.264 1.00 2.11 O ATOM 273 CB PHE A 21 4.792 2.894 -4.184 1.00 42.05 C ATOM 274 CG PHE A 21 6.151 2.239 -3.981 1.00 44.33 C ATOM 275 CD1 PHE A 21 6.654 1.314 -4.892 1.00 14.33 C ATOM 276 CD2 PHE A 21 6.916 2.552 -2.869 1.00 3.55 C ATOM 277 CE1 PHE A 21 7.886 0.720 -4.690 1.00 15.42 C ATOM 278 CE2 PHE A 21 8.148 1.962 -2.666 1.00 4.03 C ATOM 279 CZ PHE A 21 8.632 1.048 -3.574 1.00 61.30 C ATOM 0 H PHE A 21 1.961 2.827 -3.547 1.00 3.21 H new ATOM 0 HA PHE A 21 3.766 1.492 -5.463 1.00 43.15 H new ATOM 0 HB2 PHE A 21 4.869 3.600 -5.011 1.00 42.05 H new ATOM 0 HB3 PHE A 21 4.551 3.473 -3.292 1.00 42.05 H new ATOM 0 HD1 PHE A 21 6.075 1.057 -5.767 1.00 14.33 H new ATOM 0 HD2 PHE A 21 6.544 3.267 -2.151 1.00 3.55 H new ATOM 0 HE1 PHE A 21 8.264 0.002 -5.402 1.00 15.42 H new ATOM 0 HE2 PHE A 21 8.732 2.218 -1.794 1.00 4.03 H new ATOM 0 HZ PHE A 21 9.595 0.587 -3.414 1.00 61.30 H new ATOM 289 N CYS A 22 3.809 -0.443 -3.981 1.00 22.54 N ATOM 290 CA CYS A 22 3.837 -1.650 -3.161 1.00 64.51 C ATOM 291 C CYS A 22 5.235 -2.263 -3.154 1.00 23.22 C ATOM 292 O CYS A 22 5.754 -2.667 -4.202 1.00 14.44 O ATOM 293 CB CYS A 22 2.813 -2.672 -3.666 1.00 71.24 C ATOM 294 SG CYS A 22 1.103 -2.341 -3.131 1.00 44.25 S ATOM 0 H CYS A 22 3.968 -0.613 -4.974 1.00 22.54 H new ATOM 0 HA CYS A 22 3.574 -1.372 -2.140 1.00 64.51 H new ATOM 0 HB2 CYS A 22 2.844 -2.693 -4.755 1.00 71.24 H new ATOM 0 HB3 CYS A 22 3.105 -3.664 -3.320 1.00 71.24 H new ATOM 299 N ASP A 23 5.842 -2.316 -1.963 1.00 24.21 N ATOM 300 CA ASP A 23 7.180 -2.883 -1.786 1.00 25.34 C ATOM 301 C ASP A 23 7.097 -4.383 -1.507 1.00 4.22 C ATOM 302 O ASP A 23 6.408 -4.813 -0.569 1.00 52.44 O ATOM 303 CB ASP A 23 7.917 -2.171 -0.647 1.00 3.05 C ATOM 304 CG ASP A 23 9.213 -1.526 -1.104 1.00 14.14 C ATOM 305 OD1 ASP A 23 10.116 -2.262 -1.558 1.00 63.04 O ATOM 306 OD2 ASP A 23 9.325 -0.287 -1.003 1.00 21.02 O ATOM 0 H ASP A 23 5.421 -1.969 -1.101 1.00 24.21 H new ATOM 0 HA ASP A 23 7.739 -2.734 -2.710 1.00 25.34 H new ATOM 0 HB2 ASP A 23 7.267 -1.408 -0.219 1.00 3.05 H new ATOM 0 HB3 ASP A 23 8.132 -2.888 0.146 1.00 3.05 H new ATOM 311 N SER A 24 7.805 -5.166 -2.334 1.00 53.54 N ATOM 312 CA SER A 24 7.824 -6.631 -2.222 1.00 51.03 C ATOM 313 C SER A 24 8.835 -7.127 -1.177 1.00 13.32 C ATOM 314 O SER A 24 8.871 -8.322 -0.863 1.00 45.11 O ATOM 315 CB SER A 24 8.141 -7.252 -3.586 1.00 33.35 C ATOM 316 OG SER A 24 7.168 -6.889 -4.550 1.00 13.02 O ATOM 0 H SER A 24 8.378 -4.803 -3.096 1.00 53.54 H new ATOM 0 HA SER A 24 6.834 -6.943 -1.889 1.00 51.03 H new ATOM 0 HB2 SER A 24 9.126 -6.925 -3.918 1.00 33.35 H new ATOM 0 HB3 SER A 24 8.180 -8.337 -3.495 1.00 33.35 H new ATOM 0 HG SER A 24 7.394 -7.296 -5.412 1.00 13.02 H new ATOM 322 N TYR A 25 9.646 -6.203 -0.637 1.00 21.12 N ATOM 323 CA TYR A 25 10.655 -6.536 0.382 1.00 10.12 C ATOM 324 C TYR A 25 9.997 -6.823 1.739 1.00 24.33 C ATOM 325 O TYR A 25 10.558 -7.544 2.570 1.00 24.45 O ATOM 326 CB TYR A 25 11.662 -5.389 0.520 1.00 42.34 C ATOM 327 CG TYR A 25 13.028 -5.824 1.011 1.00 61.51 C ATOM 328 CD1 TYR A 25 13.318 -5.867 2.369 1.00 63.24 C ATOM 329 CD2 TYR A 25 14.024 -6.191 0.115 1.00 25.21 C ATOM 330 CE1 TYR A 25 14.562 -6.263 2.819 1.00 35.21 C ATOM 331 CE2 TYR A 25 15.271 -6.589 0.558 1.00 61.13 C ATOM 332 CZ TYR A 25 15.534 -6.624 1.911 1.00 32.53 C ATOM 333 OH TYR A 25 16.775 -7.020 2.356 1.00 2.41 O ATOM 0 H TYR A 25 9.622 -5.215 -0.890 1.00 21.12 H new ATOM 0 HA TYR A 25 11.177 -7.437 0.060 1.00 10.12 H new ATOM 0 HB2 TYR A 25 11.774 -4.899 -0.447 1.00 42.34 H new ATOM 0 HB3 TYR A 25 11.259 -4.646 1.209 1.00 42.34 H new ATOM 0 HD1 TYR A 25 12.559 -5.586 3.084 1.00 63.24 H new ATOM 0 HD2 TYR A 25 13.820 -6.165 -0.945 1.00 25.21 H new ATOM 0 HE1 TYR A 25 14.772 -6.290 3.878 1.00 35.21 H new ATOM 0 HE2 TYR A 25 16.035 -6.871 -0.151 1.00 61.13 H new ATOM 0 HH TYR A 25 17.342 -7.242 1.588 1.00 2.41 H new ATOM 343 N THR A 26 8.807 -6.248 1.942 1.00 11.24 N ATOM 344 CA THR A 26 8.042 -6.425 3.180 1.00 32.41 C ATOM 345 C THR A 26 6.545 -6.595 2.888 1.00 23.30 C ATOM 346 O THR A 26 5.737 -6.739 3.812 1.00 40.32 O ATOM 347 CB THR A 26 8.241 -5.232 4.143 1.00 34.24 C ATOM 348 OG1 THR A 26 8.030 -3.996 3.448 1.00 4.12 O ATOM 349 CG2 THR A 26 9.636 -5.244 4.757 1.00 25.34 C ATOM 0 H THR A 26 8.349 -5.649 1.255 1.00 11.24 H new ATOM 0 HA THR A 26 8.418 -7.330 3.657 1.00 32.41 H new ATOM 0 HB THR A 26 7.511 -5.326 4.947 1.00 34.24 H new ATOM 0 HG1 THR A 26 7.117 -3.680 3.613 1.00 4.12 H new ATOM 0 HG21 THR A 26 9.745 -4.393 5.429 1.00 25.34 H new ATOM 0 HG22 THR A 26 9.780 -6.169 5.316 1.00 25.34 H new ATOM 0 HG23 THR A 26 10.383 -5.179 3.965 1.00 25.34 H new ATOM 357 N LYS A 27 6.182 -6.588 1.583 1.00 71.41 N ATOM 358 CA LYS A 27 4.781 -6.731 1.113 1.00 54.01 C ATOM 359 C LYS A 27 3.876 -5.628 1.696 1.00 11.01 C ATOM 360 O LYS A 27 2.760 -5.890 2.166 1.00 33.34 O ATOM 361 CB LYS A 27 4.222 -8.135 1.438 1.00 52.44 C ATOM 362 CG LYS A 27 4.814 -9.244 0.581 1.00 12.21 C ATOM 363 CD LYS A 27 4.202 -10.595 0.918 1.00 34.14 C ATOM 364 CE LYS A 27 4.777 -11.700 0.049 1.00 24.25 C ATOM 365 NZ LYS A 27 4.174 -13.025 0.360 1.00 65.32 N ATOM 0 H LYS A 27 6.854 -6.483 0.823 1.00 71.41 H new ATOM 0 HA LYS A 27 4.787 -6.616 0.029 1.00 54.01 H new ATOM 0 HB2 LYS A 27 4.413 -8.358 2.488 1.00 52.44 H new ATOM 0 HB3 LYS A 27 3.140 -8.125 1.306 1.00 52.44 H new ATOM 0 HG2 LYS A 27 4.647 -9.020 -0.473 1.00 12.21 H new ATOM 0 HG3 LYS A 27 5.893 -9.284 0.731 1.00 12.21 H new ATOM 0 HD2 LYS A 27 4.383 -10.825 1.968 1.00 34.14 H new ATOM 0 HD3 LYS A 27 3.121 -10.550 0.783 1.00 34.14 H new ATOM 0 HE2 LYS A 27 4.606 -11.461 -1.001 1.00 24.25 H new ATOM 0 HE3 LYS A 27 5.856 -11.750 0.193 1.00 24.25 H new ATOM 0 HZ1 LYS A 27 4.594 -13.751 -0.255 1.00 65.32 H new ATOM 0 HZ2 LYS A 27 4.358 -13.265 1.355 1.00 65.32 H new ATOM 0 HZ3 LYS A 27 3.147 -12.986 0.198 1.00 65.32 H new ATOM 379 N THR A 28 4.372 -4.386 1.637 1.00 41.41 N ATOM 380 CA THR A 28 3.643 -3.225 2.165 1.00 21.45 C ATOM 381 C THR A 28 3.811 -2.006 1.270 1.00 54.24 C ATOM 382 O THR A 28 4.774 -1.912 0.505 1.00 70.24 O ATOM 383 CB THR A 28 4.103 -2.864 3.597 1.00 24.11 C ATOM 384 OG1 THR A 28 5.534 -2.830 3.662 1.00 74.43 O ATOM 385 CG2 THR A 28 3.564 -3.860 4.616 1.00 21.34 C ATOM 0 H THR A 28 5.278 -4.158 1.228 1.00 41.41 H new ATOM 0 HA THR A 28 2.591 -3.509 2.190 1.00 21.45 H new ATOM 0 HB THR A 28 3.706 -1.878 3.839 1.00 24.11 H new ATOM 0 HG1 THR A 28 5.815 -2.599 4.572 1.00 74.43 H new ATOM 0 HG21 THR A 28 3.904 -3.580 5.613 1.00 21.34 H new ATOM 0 HG22 THR A 28 2.474 -3.854 4.589 1.00 21.34 H new ATOM 0 HG23 THR A 28 3.928 -4.859 4.376 1.00 21.34 H new ATOM 393 N CYS A 29 2.863 -1.066 1.388 1.00 61.11 N ATOM 394 CA CYS A 29 2.870 0.165 0.600 1.00 54.34 C ATOM 395 C CYS A 29 3.820 1.206 1.188 1.00 73.51 C ATOM 396 O CYS A 29 3.803 1.465 2.395 1.00 11.12 O ATOM 397 CB CYS A 29 1.457 0.733 0.505 1.00 62.52 C ATOM 398 SG CYS A 29 0.430 -0.061 -0.774 1.00 62.13 S ATOM 0 H CYS A 29 2.075 -1.141 2.031 1.00 61.11 H new ATOM 0 HA CYS A 29 3.228 -0.081 -0.400 1.00 54.34 H new ATOM 0 HB2 CYS A 29 0.966 0.624 1.472 1.00 62.52 H new ATOM 0 HB3 CYS A 29 1.518 1.801 0.297 1.00 62.52 H new ATOM 403 N LYS A 30 4.642 1.792 0.313 1.00 13.42 N ATOM 404 CA LYS A 30 5.628 2.801 0.713 1.00 71.31 C ATOM 405 C LYS A 30 5.557 4.031 -0.197 1.00 12.21 C ATOM 406 O LYS A 30 4.914 3.997 -1.250 1.00 42.31 O ATOM 407 CB LYS A 30 7.044 2.203 0.668 1.00 32.32 C ATOM 408 CG LYS A 30 7.317 1.160 1.742 1.00 24.15 C ATOM 409 CD LYS A 30 8.806 0.903 1.902 1.00 70.11 C ATOM 410 CE LYS A 30 9.080 -0.130 2.982 1.00 5.40 C ATOM 411 NZ LYS A 30 10.536 -0.388 3.149 1.00 23.10 N ATOM 0 H LYS A 30 4.644 1.583 -0.685 1.00 13.42 H new ATOM 0 HA LYS A 30 5.398 3.112 1.732 1.00 71.31 H new ATOM 0 HB2 LYS A 30 7.204 1.750 -0.311 1.00 32.32 H new ATOM 0 HB3 LYS A 30 7.770 3.010 0.768 1.00 32.32 H new ATOM 0 HG2 LYS A 30 6.901 1.496 2.692 1.00 24.15 H new ATOM 0 HG3 LYS A 30 6.812 0.229 1.484 1.00 24.15 H new ATOM 0 HD2 LYS A 30 9.221 0.559 0.954 1.00 70.11 H new ATOM 0 HD3 LYS A 30 9.312 1.835 2.152 1.00 70.11 H new ATOM 0 HE2 LYS A 30 8.662 0.215 3.928 1.00 5.40 H new ATOM 0 HE3 LYS A 30 8.573 -1.061 2.730 1.00 5.40 H new ATOM 0 HZ1 LYS A 30 10.679 -1.098 3.895 1.00 23.10 H new ATOM 0 HZ2 LYS A 30 10.931 -0.741 2.254 1.00 23.10 H new ATOM 0 HZ3 LYS A 30 11.017 0.495 3.415 1.00 23.10 H new ATOM 425 N ASP A 31 6.212 5.120 0.233 1.00 55.23 N ATOM 426 CA ASP A 31 6.256 6.367 -0.538 1.00 62.43 C ATOM 427 C ASP A 31 7.449 6.367 -1.495 1.00 52.42 C ATOM 428 O ASP A 31 8.536 5.906 -1.137 1.00 23.21 O ATOM 429 CB ASP A 31 6.339 7.576 0.400 1.00 53.43 C ATOM 430 CG ASP A 31 5.050 7.812 1.164 1.00 2.12 C ATOM 431 OD1 ASP A 31 4.184 8.555 0.654 1.00 23.45 O ATOM 432 OD2 ASP A 31 4.907 7.254 2.273 1.00 45.34 O ATOM 0 H ASP A 31 6.721 5.160 1.116 1.00 55.23 H new ATOM 0 HA ASP A 31 5.338 6.437 -1.122 1.00 62.43 H new ATOM 0 HB2 ASP A 31 7.154 7.426 1.108 1.00 53.43 H new ATOM 0 HB3 ASP A 31 6.581 8.466 -0.181 1.00 53.43 H new ATOM 437 N LYS A 32 7.232 6.887 -2.710 1.00 24.02 N ATOM 438 CA LYS A 32 8.283 6.954 -3.732 1.00 3.44 C ATOM 439 C LYS A 32 9.049 8.272 -3.652 1.00 5.43 C ATOM 440 O LYS A 32 8.491 9.301 -3.258 1.00 63.51 O ATOM 441 CB LYS A 32 7.681 6.790 -5.128 1.00 54.55 C ATOM 442 CG LYS A 32 7.468 5.342 -5.536 1.00 52.35 C ATOM 443 CD LYS A 32 6.884 5.240 -6.939 1.00 31.10 C ATOM 444 CE LYS A 32 6.862 3.802 -7.440 1.00 30.54 C ATOM 445 NZ LYS A 32 8.221 3.313 -7.808 1.00 74.42 N ATOM 0 H LYS A 32 6.335 7.268 -3.009 1.00 24.02 H new ATOM 0 HA LYS A 32 8.981 6.138 -3.544 1.00 3.44 H new ATOM 0 HB2 LYS A 32 6.725 7.313 -5.165 1.00 54.55 H new ATOM 0 HB3 LYS A 32 8.336 7.270 -5.855 1.00 54.55 H new ATOM 0 HG2 LYS A 32 8.417 4.808 -5.496 1.00 52.35 H new ATOM 0 HG3 LYS A 32 6.799 4.857 -4.826 1.00 52.35 H new ATOM 0 HD2 LYS A 32 5.870 5.641 -6.941 1.00 31.10 H new ATOM 0 HD3 LYS A 32 7.471 5.854 -7.622 1.00 31.10 H new ATOM 0 HE2 LYS A 32 6.442 3.157 -6.668 1.00 30.54 H new ATOM 0 HE3 LYS A 32 6.205 3.731 -8.307 1.00 30.54 H new ATOM 0 HZ1 LYS A 32 8.146 2.369 -8.238 1.00 74.42 H new ATOM 0 HZ2 LYS A 32 8.654 3.970 -8.488 1.00 74.42 H new ATOM 0 HZ3 LYS A 32 8.813 3.259 -6.955 1.00 74.42 H new ATOM 459 N SER A 33 10.330 8.226 -4.032 1.00 60.31 N ATOM 460 CA SER A 33 11.196 9.406 -4.014 1.00 72.25 C ATOM 461 C SER A 33 11.317 10.024 -5.410 1.00 31.21 C ATOM 462 O SER A 33 11.268 11.248 -5.558 1.00 43.43 O ATOM 463 CB SER A 33 12.582 9.036 -3.474 1.00 45.53 C ATOM 464 OG SER A 33 13.370 10.192 -3.238 1.00 51.22 O ATOM 0 H SER A 33 10.791 7.377 -4.358 1.00 60.31 H new ATOM 0 HA SER A 33 10.745 10.148 -3.355 1.00 72.25 H new ATOM 0 HB2 SER A 33 12.475 8.471 -2.548 1.00 45.53 H new ATOM 0 HB3 SER A 33 13.090 8.386 -4.186 1.00 45.53 H new ATOM 0 HG SER A 33 14.247 9.925 -2.893 1.00 51.22 H new ATOM 470 N SER A 34 11.475 9.165 -6.427 1.00 65.25 N ATOM 471 CA SER A 34 11.605 9.612 -7.814 1.00 23.02 C ATOM 472 C SER A 34 10.436 9.112 -8.659 1.00 14.15 C ATOM 473 O SER A 34 9.934 8.005 -8.441 1.00 55.33 O ATOM 474 CB SER A 34 12.925 9.120 -8.409 1.00 22.34 C ATOM 475 OG SER A 34 14.032 9.622 -7.681 1.00 42.31 O ATOM 0 H SER A 34 11.516 8.153 -6.310 1.00 65.25 H new ATOM 0 HA SER A 34 11.595 10.702 -7.820 1.00 23.02 H new ATOM 0 HB2 SER A 34 12.946 8.030 -8.403 1.00 22.34 H new ATOM 0 HB3 SER A 34 12.998 9.435 -9.450 1.00 22.34 H new ATOM 0 HG SER A 34 14.863 9.291 -8.081 1.00 42.31 H new ATOM 481 N ALA A 35 10.015 9.939 -9.619 1.00 32.00 N ATOM 482 CA ALA A 35 8.905 9.600 -10.511 1.00 62.42 C ATOM 483 C ALA A 35 9.382 9.469 -11.956 1.00 42.51 C ATOM 484 O ALA A 35 9.235 8.366 -12.526 1.00 44.40 O ATOM 485 CB ALA A 35 7.800 10.642 -10.399 1.00 61.45 C ATOM 486 OXT ALA A 35 9.907 10.463 -12.504 1.00 44.31 O ATOM 0 H ALA A 35 10.429 10.854 -9.799 1.00 32.00 H new ATOM 0 HA ALA A 35 8.503 8.634 -10.205 1.00 62.42 H new ATOM 0 HB1 ALA A 35 6.981 10.377 -11.068 1.00 61.45 H new ATOM 0 HB2 ALA A 35 7.434 10.675 -9.373 1.00 61.45 H new ATOM 0 HB3 ALA A 35 8.193 11.620 -10.676 1.00 61.45 H new TER 492 ALA A 35