USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -113:sc= 0.15 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -71:sc= 0.996 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -56:sc= -0.795! USER MOD Single : A 17 SER OG : rot -18:sc= -8.68! USER MOD Single : A 23 SER OG : rot 58:sc= -0.796! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.106 -13.439 5.547 1.00 0.00 N ATOM 2 CA ALA A 1 -1.448 -12.401 4.705 1.00 0.00 C ATOM 3 C ALA A 1 -1.266 -11.126 5.524 1.00 0.00 C ATOM 4 O ALA A 1 -1.779 -11.015 6.638 1.00 0.00 O ATOM 5 CB ALA A 1 -2.319 -12.112 3.482 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.439 -14.217 5.723 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.395 -13.019 6.454 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.944 -13.806 5.053 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.473 -12.759 4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.839 -11.353 2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.445 -13.026 2.901 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.295 -11.752 3.807 1.00 0.00 H new ATOM 13 N THR A 2 -0.532 -10.167 4.966 1.00 0.00 N ATOM 14 CA THR A 2 -0.293 -8.905 5.649 1.00 0.00 C ATOM 15 C THR A 2 -0.761 -7.740 4.795 1.00 0.00 C ATOM 16 O THR A 2 -0.183 -7.453 3.747 1.00 0.00 O ATOM 17 CB THR A 2 1.203 -8.752 5.949 1.00 0.00 C ATOM 18 OG1 THR A 2 1.606 -9.747 6.881 1.00 0.00 O ATOM 19 CG2 THR A 2 1.471 -7.363 6.529 1.00 0.00 C ATOM 0 H THR A 2 -0.096 -10.242 4.047 1.00 0.00 H new ATOM 0 HA THR A 2 -0.855 -8.904 6.583 1.00 0.00 H new ATOM 0 HB THR A 2 1.771 -8.872 5.026 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.563 -9.649 7.071 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.535 -7.256 6.741 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.167 -6.603 5.809 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.903 -7.238 7.451 1.00 0.00 H new ATOM 27 N CYS A 3 -1.810 -7.072 5.255 1.00 0.00 N ATOM 28 CA CYS A 3 -2.356 -5.930 4.531 1.00 0.00 C ATOM 29 C CYS A 3 -1.628 -4.647 4.917 1.00 0.00 C ATOM 30 O CYS A 3 -1.381 -4.390 6.096 1.00 0.00 O ATOM 31 CB CYS A 3 -3.842 -5.779 4.852 1.00 0.00 C ATOM 32 SG CYS A 3 -4.734 -7.247 4.289 1.00 0.00 S ATOM 0 H CYS A 3 -2.298 -7.299 6.121 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.222 -6.105 3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.981 -5.645 5.925 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.241 -4.889 4.365 1.00 0.00 H new ATOM 37 N TYR A 4 -1.295 -3.838 3.915 1.00 0.00 N ATOM 38 CA TYR A 4 -0.601 -2.576 4.161 1.00 0.00 C ATOM 39 C TYR A 4 -0.738 -1.644 2.960 1.00 0.00 C ATOM 40 O TYR A 4 -0.940 -2.096 1.832 1.00 0.00 O ATOM 41 CB TYR A 4 0.880 -2.839 4.441 1.00 0.00 C ATOM 42 CG TYR A 4 1.510 -3.498 3.237 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.027 -2.711 2.201 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.578 -4.893 3.158 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.613 -3.321 1.086 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.162 -5.503 2.044 1.00 0.00 C ATOM 47 CZ TYR A 4 2.681 -4.716 1.006 1.00 0.00 C ATOM 48 OH TYR A 4 3.258 -5.317 -0.094 1.00 0.00 O ATOM 0 H TYR A 4 -1.492 -4.031 2.933 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.054 -2.098 5.029 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.391 -1.903 4.665 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.988 -3.479 5.317 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.974 -1.634 2.262 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.179 -5.499 3.958 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.013 -2.714 0.287 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.213 -6.580 1.983 1.00 0.00 H new ATOM 0 HH TYR A 4 2.676 -5.200 -0.874 1.00 0.00 H new ATOM 58 N CYS A 5 -0.622 -0.340 3.207 1.00 0.00 N ATOM 59 CA CYS A 5 -0.735 0.635 2.136 1.00 0.00 C ATOM 60 C CYS A 5 0.636 0.922 1.533 1.00 0.00 C ATOM 61 O CYS A 5 1.640 0.971 2.244 1.00 0.00 O ATOM 62 CB CYS A 5 -1.329 1.934 2.679 1.00 0.00 C ATOM 63 SG CYS A 5 -2.678 1.571 3.832 1.00 0.00 S ATOM 0 H CYS A 5 -0.452 0.058 4.131 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.387 0.228 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.556 2.513 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.699 2.545 1.856 1.00 0.00 H new ATOM 68 N ARG A 6 0.673 1.107 0.219 1.00 0.00 N ATOM 69 CA ARG A 6 1.926 1.386 -0.471 1.00 0.00 C ATOM 70 C ARG A 6 1.744 2.508 -1.492 1.00 0.00 C ATOM 71 O ARG A 6 0.629 2.771 -1.944 1.00 0.00 O ATOM 72 CB ARG A 6 2.423 0.128 -1.186 1.00 0.00 C ATOM 73 CG ARG A 6 1.427 -0.274 -2.273 1.00 0.00 C ATOM 74 CD ARG A 6 2.189 -0.845 -3.460 1.00 0.00 C ATOM 75 NE ARG A 6 2.905 0.211 -4.163 1.00 0.00 N ATOM 76 CZ ARG A 6 4.150 0.029 -4.599 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.752 -1.115 -4.407 1.00 0.00 N ATOM 78 NH2 ARG A 6 4.771 0.994 -5.218 1.00 0.00 N ATOM 0 H ARG A 6 -0.146 1.069 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 6 2.660 1.699 0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.403 0.312 -1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.543 -0.685 -0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.726 -1.013 -1.886 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.840 0.590 -2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.893 -1.603 -3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.496 -1.338 -4.141 1.00 0.00 H new ATOM 0 HE ARG A 6 2.444 1.107 -4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.268 -1.871 -3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.706 -1.252 -4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.303 1.888 -5.368 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.725 0.855 -5.552 1.00 0.00 H new ATOM 92 N THR A 7 2.842 3.161 -1.853 1.00 0.00 N ATOM 93 CA THR A 7 2.786 4.246 -2.826 1.00 0.00 C ATOM 94 C THR A 7 2.872 3.699 -4.248 1.00 0.00 C ATOM 95 O THR A 7 3.905 3.817 -4.908 1.00 0.00 O ATOM 96 CB THR A 7 3.940 5.222 -2.584 1.00 0.00 C ATOM 97 OG1 THR A 7 3.882 6.269 -3.543 1.00 0.00 O ATOM 98 CG2 THR A 7 5.274 4.481 -2.711 1.00 0.00 C ATOM 0 H THR A 7 3.774 2.961 -1.491 1.00 0.00 H new ATOM 0 HA THR A 7 1.836 4.766 -2.707 1.00 0.00 H new ATOM 0 HB THR A 7 3.856 5.643 -1.582 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.619 6.896 -3.388 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.095 5.177 -2.538 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.317 3.680 -1.973 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.361 4.058 -3.712 1.00 0.00 H new ATOM 106 N GLY A 8 1.780 3.101 -4.713 1.00 0.00 N ATOM 107 CA GLY A 8 1.742 2.540 -6.060 1.00 0.00 C ATOM 108 C GLY A 8 1.174 1.124 -6.042 1.00 0.00 C ATOM 109 O GLY A 8 0.549 0.706 -5.067 1.00 0.00 O ATOM 0 H GLY A 8 0.916 2.992 -4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.133 3.173 -6.705 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.747 2.528 -6.482 1.00 0.00 H new ATOM 113 N ARG A 9 1.406 0.389 -7.123 1.00 0.00 N ATOM 114 CA ARG A 9 0.925 -0.984 -7.223 1.00 0.00 C ATOM 115 C ARG A 9 1.801 -1.922 -6.394 1.00 0.00 C ATOM 116 O ARG A 9 2.952 -1.614 -6.083 1.00 0.00 O ATOM 117 CB ARG A 9 0.917 -1.431 -8.691 1.00 0.00 C ATOM 118 CG ARG A 9 2.224 -2.155 -9.024 1.00 0.00 C ATOM 119 CD ARG A 9 3.395 -1.191 -8.833 1.00 0.00 C ATOM 120 NE ARG A 9 3.519 -0.313 -9.989 1.00 0.00 N ATOM 121 CZ ARG A 9 4.216 -0.684 -11.057 1.00 0.00 C ATOM 122 NH1 ARG A 9 4.806 -1.848 -11.076 1.00 0.00 N ATOM 123 NH2 ARG A 9 4.313 0.114 -12.083 1.00 0.00 N ATOM 0 H ARG A 9 1.922 0.718 -7.939 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.092 -1.025 -6.832 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.069 -2.091 -8.874 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.794 -0.566 -9.343 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.346 -3.026 -8.380 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.201 -2.519 -10.051 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.243 -0.598 -7.931 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.319 -1.753 -8.693 1.00 0.00 H new ATOM 0 HE ARG A 9 3.064 0.600 -9.978 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.731 -2.471 -10.272 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.342 -2.135 -11.895 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.853 1.024 -12.066 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.849 -0.172 -12.903 1.00 0.00 H new ATOM 137 N CYS A 10 1.247 -3.069 -6.038 1.00 0.00 N ATOM 138 CA CYS A 10 1.983 -4.053 -5.249 1.00 0.00 C ATOM 139 C CYS A 10 2.397 -5.233 -6.122 1.00 0.00 C ATOM 140 O CYS A 10 2.391 -5.141 -7.349 1.00 0.00 O ATOM 141 CB CYS A 10 1.123 -4.545 -4.084 1.00 0.00 C ATOM 142 SG CYS A 10 1.220 -3.355 -2.724 1.00 0.00 S ATOM 0 H CYS A 10 0.295 -3.344 -6.279 1.00 0.00 H new ATOM 0 HA CYS A 10 2.880 -3.577 -4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.088 -4.663 -4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.467 -5.524 -3.751 1.00 0.00 H new ATOM 147 N ALA A 11 2.758 -6.340 -5.481 1.00 0.00 N ATOM 148 CA ALA A 11 3.176 -7.532 -6.209 1.00 0.00 C ATOM 149 C ALA A 11 1.975 -8.406 -6.552 1.00 0.00 C ATOM 150 O ALA A 11 0.917 -8.295 -5.934 1.00 0.00 O ATOM 151 CB ALA A 11 4.169 -8.334 -5.365 1.00 0.00 C ATOM 0 H ALA A 11 2.770 -6.436 -4.466 1.00 0.00 H new ATOM 0 HA ALA A 11 3.654 -7.218 -7.137 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.478 -9.224 -5.914 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.043 -7.719 -5.149 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.695 -8.631 -4.430 1.00 0.00 H new ATOM 157 N THR A 12 2.149 -9.276 -7.539 1.00 0.00 N ATOM 158 CA THR A 12 1.074 -10.168 -7.958 1.00 0.00 C ATOM 159 C THR A 12 0.654 -11.074 -6.806 1.00 0.00 C ATOM 160 O THR A 12 -0.534 -11.303 -6.586 1.00 0.00 O ATOM 161 CB THR A 12 1.529 -11.020 -9.145 1.00 0.00 C ATOM 162 OG1 THR A 12 1.808 -10.173 -10.253 1.00 0.00 O ATOM 163 CG2 THR A 12 0.424 -12.007 -9.520 1.00 0.00 C ATOM 0 H THR A 12 3.018 -9.383 -8.062 1.00 0.00 H new ATOM 0 HA THR A 12 0.220 -9.561 -8.259 1.00 0.00 H new ATOM 0 HB THR A 12 2.428 -11.573 -8.874 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.101 -10.716 -11.014 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.749 -12.613 -10.365 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.211 -12.655 -8.670 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.477 -11.458 -9.793 1.00 0.00 H new ATOM 171 N ARG A 13 1.636 -11.590 -6.081 1.00 0.00 N ATOM 172 CA ARG A 13 1.362 -12.475 -4.956 1.00 0.00 C ATOM 173 C ARG A 13 0.472 -11.776 -3.935 1.00 0.00 C ATOM 174 O ARG A 13 -0.311 -12.420 -3.236 1.00 0.00 O ATOM 175 CB ARG A 13 2.676 -12.890 -4.289 1.00 0.00 C ATOM 176 CG ARG A 13 3.557 -13.635 -5.297 1.00 0.00 C ATOM 177 CD ARG A 13 3.037 -15.061 -5.492 1.00 0.00 C ATOM 178 NE ARG A 13 3.898 -15.788 -6.412 1.00 0.00 N ATOM 179 CZ ARG A 13 3.621 -15.846 -7.710 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.565 -15.239 -8.179 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.404 -16.508 -8.515 1.00 0.00 N ATOM 0 H ARG A 13 2.626 -11.413 -6.250 1.00 0.00 H new ATOM 0 HA ARG A 13 0.847 -13.361 -5.328 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.199 -12.009 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.472 -13.528 -3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.560 -13.107 -6.250 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.588 -13.660 -4.943 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.000 -15.577 -4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.018 -15.035 -5.879 1.00 0.00 H new ATOM 0 HE ARG A 13 4.728 -16.261 -6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.953 -14.720 -7.549 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.352 -15.283 -9.176 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.230 -16.982 -8.148 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.191 -16.552 -9.512 1.00 0.00 H new ATOM 195 N GLU A 14 0.596 -10.457 -3.851 1.00 0.00 N ATOM 196 CA GLU A 14 -0.202 -9.682 -2.908 1.00 0.00 C ATOM 197 C GLU A 14 -1.657 -9.615 -3.363 1.00 0.00 C ATOM 198 O GLU A 14 -2.004 -10.097 -4.442 1.00 0.00 O ATOM 199 CB GLU A 14 0.366 -8.270 -2.781 1.00 0.00 C ATOM 200 CG GLU A 14 1.876 -8.301 -3.008 1.00 0.00 C ATOM 201 CD GLU A 14 2.538 -7.143 -2.268 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.816 -6.329 -1.721 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.756 -7.092 -2.256 1.00 0.00 O ATOM 0 H GLU A 14 1.237 -9.904 -4.420 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.163 -10.175 -1.936 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.107 -7.610 -3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.145 -7.866 -1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.285 -9.249 -2.658 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.093 -8.234 -4.074 1.00 0.00 H new ATOM 210 N SER A 15 -2.506 -9.023 -2.525 1.00 0.00 N ATOM 211 CA SER A 15 -3.923 -8.902 -2.844 1.00 0.00 C ATOM 212 C SER A 15 -4.445 -7.529 -2.476 1.00 0.00 C ATOM 213 O SER A 15 -4.267 -7.075 -1.353 1.00 0.00 O ATOM 214 CB SER A 15 -4.711 -9.953 -2.093 1.00 0.00 C ATOM 215 OG SER A 15 -4.161 -10.127 -0.796 1.00 0.00 O ATOM 0 H SER A 15 -2.238 -8.623 -1.626 1.00 0.00 H new ATOM 0 HA SER A 15 -4.043 -9.047 -3.918 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.756 -9.653 -2.018 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.688 -10.897 -2.638 1.00 0.00 H new ATOM 0 HG SER A 15 -3.212 -10.358 -0.872 1.00 0.00 H new ATOM 221 N LEU A 16 -5.103 -6.886 -3.430 1.00 0.00 N ATOM 222 CA LEU A 16 -5.652 -5.549 -3.201 1.00 0.00 C ATOM 223 C LEU A 16 -6.954 -5.630 -2.414 1.00 0.00 C ATOM 224 O LEU A 16 -7.879 -6.348 -2.794 1.00 0.00 O ATOM 225 CB LEU A 16 -5.900 -4.844 -4.539 1.00 0.00 C ATOM 226 CG LEU A 16 -5.227 -3.467 -4.527 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.793 -2.627 -3.378 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.718 -3.643 -4.334 1.00 0.00 C ATOM 0 H LEU A 16 -5.271 -7.261 -4.364 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.928 -4.977 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.505 -5.446 -5.357 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.971 -4.735 -4.711 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.420 -2.961 -5.473 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.313 -1.649 -3.372 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.867 -2.503 -3.513 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.602 -3.131 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.236 -2.665 -4.325 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.529 -4.150 -3.388 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.314 -4.239 -5.152 1.00 0.00 H new ATOM 240 N SER A 17 -7.019 -4.889 -1.313 1.00 0.00 N ATOM 241 CA SER A 17 -8.214 -4.885 -0.477 1.00 0.00 C ATOM 242 C SER A 17 -8.979 -3.573 -0.626 1.00 0.00 C ATOM 243 O SER A 17 -10.172 -3.503 -0.328 1.00 0.00 O ATOM 244 CB SER A 17 -7.819 -5.080 0.987 1.00 0.00 C ATOM 245 OG SER A 17 -7.175 -3.907 1.462 1.00 0.00 O ATOM 0 H SER A 17 -6.265 -4.288 -0.981 1.00 0.00 H new ATOM 0 HA SER A 17 -8.860 -5.702 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.703 -5.292 1.589 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.154 -5.938 1.085 1.00 0.00 H new ATOM 0 HG SER A 17 -6.873 -3.369 0.701 1.00 0.00 H new ATOM 251 N GLY A 18 -8.283 -2.537 -1.080 1.00 0.00 N ATOM 252 CA GLY A 18 -8.908 -1.230 -1.253 1.00 0.00 C ATOM 253 C GLY A 18 -7.853 -0.147 -1.448 1.00 0.00 C ATOM 254 O GLY A 18 -6.655 -0.427 -1.455 1.00 0.00 O ATOM 0 H GLY A 18 -7.296 -2.575 -1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.576 -1.252 -2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.519 -0.996 -0.381 1.00 0.00 H new ATOM 258 N VAL A 19 -8.305 1.092 -1.611 1.00 0.00 N ATOM 259 CA VAL A 19 -7.388 2.208 -1.808 1.00 0.00 C ATOM 260 C VAL A 19 -7.131 2.915 -0.479 1.00 0.00 C ATOM 261 O VAL A 19 -8.046 3.460 0.134 1.00 0.00 O ATOM 262 CB VAL A 19 -7.987 3.204 -2.805 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.118 3.986 -2.132 1.00 0.00 C ATOM 264 CG2 VAL A 19 -6.901 4.177 -3.267 1.00 0.00 C ATOM 0 H VAL A 19 -9.293 1.347 -1.611 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.446 1.823 -2.200 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.382 2.663 -3.665 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.543 4.695 -2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.893 3.294 -1.802 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.724 4.527 -1.272 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.326 4.887 -3.977 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.506 4.717 -2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.095 3.622 -3.748 1.00 0.00 H new ATOM 274 N CYS A 20 -5.878 2.902 -0.045 1.00 0.00 N ATOM 275 CA CYS A 20 -5.498 3.543 1.209 1.00 0.00 C ATOM 276 C CYS A 20 -5.446 5.062 1.042 1.00 0.00 C ATOM 277 O CYS A 20 -5.587 5.579 -0.064 1.00 0.00 O ATOM 278 CB CYS A 20 -4.128 3.034 1.646 1.00 0.00 C ATOM 279 SG CYS A 20 -4.304 1.527 2.636 1.00 0.00 S ATOM 0 H CYS A 20 -5.107 2.455 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.243 3.299 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.511 2.832 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.616 3.801 2.227 1.00 0.00 H new ATOM 284 N GLU A 21 -5.242 5.765 2.150 1.00 0.00 N ATOM 285 CA GLU A 21 -5.171 7.220 2.119 1.00 0.00 C ATOM 286 C GLU A 21 -4.060 7.711 3.040 1.00 0.00 C ATOM 287 O GLU A 21 -4.190 7.667 4.264 1.00 0.00 O ATOM 288 CB GLU A 21 -6.510 7.819 2.554 1.00 0.00 C ATOM 289 CG GLU A 21 -6.450 9.341 2.433 1.00 0.00 C ATOM 290 CD GLU A 21 -7.806 9.944 2.776 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.648 9.217 3.274 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.984 11.128 2.535 1.00 0.00 O ATOM 0 H GLU A 21 -5.124 5.354 3.076 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.953 7.539 1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.315 7.426 1.934 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.731 7.534 3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.687 9.738 3.102 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.163 9.623 1.420 1.00 0.00 H new ATOM 299 N ILE A 22 -2.962 8.167 2.444 1.00 0.00 N ATOM 300 CA ILE A 22 -1.826 8.650 3.222 1.00 0.00 C ATOM 301 C ILE A 22 -1.383 10.030 2.742 1.00 0.00 C ATOM 302 O ILE A 22 -1.275 10.280 1.542 1.00 0.00 O ATOM 303 CB ILE A 22 -0.664 7.667 3.099 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.075 6.307 3.678 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.542 8.205 3.873 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.117 5.229 3.178 1.00 0.00 C ATOM 0 H ILE A 22 -2.835 8.212 1.433 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.132 8.730 4.265 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.401 7.548 2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.060 6.344 4.767 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.096 6.067 3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.372 7.504 3.786 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.837 9.170 3.462 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.276 8.324 4.923 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.409 4.263 3.590 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.154 5.186 2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.898 5.467 3.497 1.00 0.00 H new ATOM 318 N SER A 23 -1.126 10.925 3.683 1.00 0.00 N ATOM 319 CA SER A 23 -0.694 12.276 3.343 1.00 0.00 C ATOM 320 C SER A 23 -1.667 12.925 2.365 1.00 0.00 C ATOM 321 O SER A 23 -1.262 13.664 1.468 1.00 0.00 O ATOM 322 CB SER A 23 0.700 12.232 2.718 1.00 0.00 C ATOM 323 OG SER A 23 0.853 11.020 1.988 1.00 0.00 O ATOM 0 H SER A 23 -1.208 10.744 4.683 1.00 0.00 H new ATOM 0 HA SER A 23 -0.669 12.868 4.258 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.842 13.087 2.058 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.461 12.300 3.495 1.00 0.00 H new ATOM 0 HG SER A 23 0.154 10.960 1.304 1.00 0.00 H new ATOM 329 N GLY A 24 -2.953 12.648 2.549 1.00 0.00 N ATOM 330 CA GLY A 24 -3.979 13.215 1.682 1.00 0.00 C ATOM 331 C GLY A 24 -3.938 12.582 0.296 1.00 0.00 C ATOM 332 O GLY A 24 -4.748 12.908 -0.572 1.00 0.00 O ATOM 0 H GLY A 24 -3.308 12.038 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.962 13.060 2.127 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.834 14.292 1.598 1.00 0.00 H new ATOM 336 N ARG A 25 -2.989 11.674 0.094 1.00 0.00 N ATOM 337 CA ARG A 25 -2.847 11.002 -1.189 1.00 0.00 C ATOM 338 C ARG A 25 -3.396 9.583 -1.111 1.00 0.00 C ATOM 339 O ARG A 25 -3.348 8.945 -0.061 1.00 0.00 O ATOM 340 CB ARG A 25 -1.375 10.967 -1.603 1.00 0.00 C ATOM 341 CG ARG A 25 -1.220 10.116 -2.865 1.00 0.00 C ATOM 342 CD ARG A 25 0.242 10.117 -3.310 1.00 0.00 C ATOM 343 NE ARG A 25 0.409 9.294 -4.503 1.00 0.00 N ATOM 344 CZ ARG A 25 0.238 9.804 -5.717 1.00 0.00 C ATOM 345 NH1 ARG A 25 -0.087 11.061 -5.859 1.00 0.00 N ATOM 346 NH2 ARG A 25 0.393 9.048 -6.770 1.00 0.00 N ATOM 0 H ARG A 25 -2.310 11.389 0.800 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.416 11.557 -1.935 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.014 11.979 -1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.769 10.554 -0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.550 9.096 -2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.853 10.509 -3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.566 11.137 -3.516 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.874 9.738 -2.507 1.00 0.00 H new ATOM 0 HE ARG A 25 0.661 8.311 -4.403 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.210 11.652 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.218 11.452 -6.792 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.645 8.066 -6.660 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.262 9.439 -7.703 1.00 0.00 H new ATOM 360 N LEU A 26 -3.928 9.099 -2.227 1.00 0.00 N ATOM 361 CA LEU A 26 -4.492 7.755 -2.269 1.00 0.00 C ATOM 362 C LEU A 26 -3.385 6.704 -2.342 1.00 0.00 C ATOM 363 O LEU A 26 -2.443 6.829 -3.122 1.00 0.00 O ATOM 364 CB LEU A 26 -5.408 7.615 -3.486 1.00 0.00 C ATOM 365 CG LEU A 26 -6.768 8.247 -3.183 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.575 7.314 -2.277 1.00 0.00 C ATOM 367 CD2 LEU A 26 -6.562 9.590 -2.481 1.00 0.00 C ATOM 0 H LEU A 26 -3.981 9.611 -3.107 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.066 7.595 -1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.956 8.099 -4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.534 6.562 -3.740 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.310 8.405 -4.115 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.544 7.765 -2.061 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.723 6.358 -2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.034 7.154 -1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.531 10.040 -2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.019 9.434 -1.549 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.989 10.255 -3.128 1.00 0.00 H new ATOM 379 N TYR A 27 -3.519 5.665 -1.526 1.00 0.00 N ATOM 380 CA TYR A 27 -2.539 4.583 -1.494 1.00 0.00 C ATOM 381 C TYR A 27 -3.201 3.251 -1.825 1.00 0.00 C ATOM 382 O TYR A 27 -4.422 3.124 -1.757 1.00 0.00 O ATOM 383 CB TYR A 27 -1.882 4.500 -0.126 1.00 0.00 C ATOM 384 CG TYR A 27 -0.677 5.408 -0.088 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.827 6.783 -0.291 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.594 4.870 0.145 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.295 7.618 -0.258 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.715 5.707 0.178 1.00 0.00 C ATOM 389 CZ TYR A 27 1.564 7.084 -0.022 1.00 0.00 C ATOM 390 OH TYR A 27 2.668 7.912 0.011 1.00 0.00 O ATOM 0 H TYR A 27 -4.297 5.548 -0.877 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.776 4.796 -2.243 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.593 4.789 0.648 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.583 3.473 0.083 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.807 7.200 -0.473 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.710 3.807 0.300 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.180 8.680 -0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.695 5.291 0.358 1.00 0.00 H new ATOM 0 HH TYR A 27 3.471 7.379 0.187 1.00 0.00 H new ATOM 400 N ARG A 28 -2.393 2.266 -2.193 1.00 0.00 N ATOM 401 CA ARG A 28 -2.923 0.952 -2.537 1.00 0.00 C ATOM 402 C ARG A 28 -2.723 -0.014 -1.376 1.00 0.00 C ATOM 403 O ARG A 28 -1.631 -0.103 -0.817 1.00 0.00 O ATOM 404 CB ARG A 28 -2.205 0.413 -3.778 1.00 0.00 C ATOM 405 CG ARG A 28 -2.392 1.381 -4.949 1.00 0.00 C ATOM 406 CD ARG A 28 -3.836 1.311 -5.448 1.00 0.00 C ATOM 407 NE ARG A 28 -3.975 2.059 -6.690 1.00 0.00 N ATOM 408 CZ ARG A 28 -5.082 2.741 -6.961 1.00 0.00 C ATOM 409 NH1 ARG A 28 -6.068 2.756 -6.106 1.00 0.00 N ATOM 410 NH2 ARG A 28 -5.183 3.398 -8.084 1.00 0.00 N ATOM 0 H ARG A 28 -1.379 2.349 -2.261 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.989 1.046 -2.745 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.143 0.284 -3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.600 -0.569 -4.040 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.154 2.397 -4.635 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.705 1.128 -5.756 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.124 0.272 -5.607 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.510 1.717 -4.693 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.209 2.059 -7.363 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.989 2.243 -5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.917 3.280 -6.316 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.412 3.387 -8.752 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.033 3.922 -8.294 1.00 0.00 H new ATOM 424 N LEU A 29 -3.785 -0.730 -1.018 1.00 0.00 N ATOM 425 CA LEU A 29 -3.711 -1.685 0.083 1.00 0.00 C ATOM 426 C LEU A 29 -3.616 -3.109 -0.444 1.00 0.00 C ATOM 427 O LEU A 29 -4.611 -3.686 -0.879 1.00 0.00 O ATOM 428 CB LEU A 29 -4.952 -1.552 0.970 1.00 0.00 C ATOM 429 CG LEU A 29 -4.905 -2.605 2.082 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.591 -2.473 2.851 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.077 -2.375 3.041 1.00 0.00 C ATOM 0 H LEU A 29 -4.698 -0.669 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.817 -1.467 0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.996 -0.553 1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.854 -1.680 0.372 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.974 -3.602 1.647 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.556 -3.221 3.643 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.754 -2.626 2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.525 -1.477 3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.049 -3.121 3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.001 -1.379 3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.016 -2.461 2.495 1.00 0.00 H new ATOM 443 N CYS A 30 -2.413 -3.675 -0.390 1.00 0.00 N ATOM 444 CA CYS A 30 -2.205 -5.038 -0.861 1.00 0.00 C ATOM 445 C CYS A 30 -1.906 -5.967 0.310 1.00 0.00 C ATOM 446 O CYS A 30 -1.241 -5.568 1.268 1.00 0.00 O ATOM 447 CB CYS A 30 -1.056 -5.080 -1.864 1.00 0.00 C ATOM 448 SG CYS A 30 0.419 -4.321 -1.150 1.00 0.00 S ATOM 0 H CYS A 30 -1.577 -3.216 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.118 -5.376 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.844 -6.112 -2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.340 -4.555 -2.776 1.00 0.00 H new ATOM 453 N CYS A 31 -2.402 -7.210 0.245 1.00 0.00 N ATOM 454 CA CYS A 31 -2.174 -8.152 1.324 1.00 0.00 C ATOM 455 C CYS A 31 -1.385 -9.355 0.819 1.00 0.00 C ATOM 456 O CYS A 31 -1.625 -9.848 -0.283 1.00 0.00 O ATOM 457 CB CYS A 31 -3.516 -8.610 1.889 1.00 0.00 C ATOM 458 SG CYS A 31 -4.537 -7.171 2.283 1.00 0.00 S ATOM 0 H CYS A 31 -2.953 -7.572 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.597 -7.663 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.028 -9.244 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.358 -9.211 2.784 1.00 0.00 H new ATOM 463 N ARG A 32 -0.438 -9.817 1.629 1.00 0.00 N ATOM 464 CA ARG A 32 0.386 -10.958 1.249 1.00 0.00 C ATOM 465 C ARG A 32 0.829 -11.737 2.485 1.00 0.00 C ATOM 466 O ARG A 32 1.274 -11.104 3.430 1.00 0.00 O ATOM 467 CB ARG A 32 1.610 -10.477 0.476 1.00 0.00 C ATOM 468 CG ARG A 32 2.504 -9.655 1.402 1.00 0.00 C ATOM 469 CD ARG A 32 3.401 -8.759 0.557 1.00 0.00 C ATOM 470 NE ARG A 32 4.291 -7.977 1.415 1.00 0.00 N ATOM 471 CZ ARG A 32 5.586 -7.842 1.135 1.00 0.00 C ATOM 472 NH1 ARG A 32 6.091 -8.407 0.071 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.352 -7.140 1.925 1.00 0.00 N ATOM 474 OXT ARG A 32 0.712 -12.950 2.470 1.00 0.00 O ATOM 0 H ARG A 32 -0.223 -9.423 2.545 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.207 -11.618 0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.163 -11.330 0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.301 -9.875 -0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.895 -9.051 2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.109 -10.314 2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.989 -9.367 -0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.791 -8.091 -0.050 1.00 0.00 H new ATOM 0 HE ARG A 32 3.911 -7.525 2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.493 -8.954 -0.549 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.083 -8.301 -0.140 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.958 -6.696 2.755 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.344 -7.035 1.713 1.00 0.00 H new