USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 3 GLN : amide:sc= -2.89! C(o=-2.9!,f=-8.7!) USER MOD Single : A 4 LYS NZ :NH3+ -162:sc= 0.482 (180deg=0.15) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00955 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0368 USER MOD Single : A 14 LYS NZ :NH3+ 179:sc= 0.809 (180deg=0.793) USER MOD Single : A 19 MET CE :methyl -132:sc= -0.0205 (180deg=-2.5!) USER MOD Single : A 26 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.226) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.385 4.040 -0.049 1.00 0.00 N ATOM 23 CA CYS A 2 -7.112 4.195 -0.678 1.00 0.00 C ATOM 24 C CYS A 2 -6.055 4.652 0.279 1.00 0.00 C ATOM 25 O CYS A 2 -6.249 5.576 1.096 1.00 0.00 O ATOM 26 CB CYS A 2 -7.167 5.013 -1.955 1.00 0.00 C ATOM 27 SG CYS A 2 -7.830 4.067 -3.371 1.00 0.00 S ATOM 0 HA CYS A 2 -6.812 3.198 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.786 5.895 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.165 5.368 -2.198 1.00 0.00 H new ATOM 32 N GLN A 3 -4.924 4.044 0.121 1.00 0.00 N ATOM 33 CA GLN A 3 -3.845 4.112 1.040 1.00 0.00 C ATOM 34 C GLN A 3 -3.002 5.307 0.743 1.00 0.00 C ATOM 35 O GLN A 3 -2.292 5.342 -0.251 1.00 0.00 O ATOM 36 CB GLN A 3 -2.979 2.804 0.970 1.00 0.00 C ATOM 37 CG GLN A 3 -3.661 1.567 1.570 1.00 0.00 C ATOM 38 CD GLN A 3 -4.964 1.273 0.925 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.120 1.386 -0.304 1.00 0.00 O ATOM 40 NE2 GLN A 3 -5.933 1.084 1.730 1.00 0.00 N ATOM 0 H GLN A 3 -4.723 3.461 -0.691 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.248 4.203 2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.732 2.600 -0.072 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.038 2.976 1.493 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.003 0.705 1.463 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.814 1.721 2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.755 0.997 2.731 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.887 1.019 1.374 1.00 0.00 H new ATOM 49 N LYS A 4 -3.139 6.312 1.551 1.00 0.00 N ATOM 50 CA LYS A 4 -2.372 7.503 1.380 1.00 0.00 C ATOM 51 C LYS A 4 -1.241 7.486 2.341 1.00 0.00 C ATOM 52 O LYS A 4 -1.420 7.668 3.556 1.00 0.00 O ATOM 53 CB LYS A 4 -3.249 8.702 1.567 1.00 0.00 C ATOM 54 CG LYS A 4 -4.263 8.853 0.463 1.00 0.00 C ATOM 55 CD LYS A 4 -5.231 9.952 0.770 1.00 0.00 C ATOM 56 CE LYS A 4 -6.231 9.541 1.855 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.068 8.374 1.441 1.00 0.00 N ATOM 0 H LYS A 4 -3.782 6.329 2.343 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.963 7.554 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.767 8.624 2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.630 9.598 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.753 9.065 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.802 7.915 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.685 10.837 1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.770 10.226 -0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.691 9.292 2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.879 10.386 2.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.912 8.320 2.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.360 8.491 0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.515 7.498 1.538 1.00 0.00 H new ATOM 71 N TRP A 5 -0.083 7.355 1.777 1.00 0.00 N ATOM 72 CA TRP A 5 1.151 7.081 2.491 1.00 0.00 C ATOM 73 C TRP A 5 0.910 5.857 3.409 1.00 0.00 C ATOM 74 O TRP A 5 0.214 4.918 3.005 1.00 0.00 O ATOM 75 CB TRP A 5 1.644 8.308 3.273 1.00 0.00 C ATOM 76 CG TRP A 5 3.156 8.370 3.402 1.00 0.00 C ATOM 77 CD1 TRP A 5 4.029 7.338 3.683 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.967 9.538 3.259 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.315 7.808 3.715 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.306 9.151 3.461 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.688 10.876 2.978 1.00 0.00 C ATOM 82 CZ2 TRP A 5 6.359 10.056 3.390 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.735 11.771 2.909 1.00 0.00 C ATOM 84 CH2 TRP A 5 6.052 11.358 3.113 1.00 0.00 C ATOM 0 H TRP A 5 0.048 7.437 0.769 1.00 0.00 H new ATOM 0 HA TRP A 5 1.947 6.852 1.782 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.291 9.212 2.777 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.201 8.297 4.269 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.740 6.311 3.853 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.146 7.246 3.899 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.672 11.204 2.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.380 9.742 3.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.532 12.810 2.693 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.848 12.085 3.050 1.00 0.00 H new ATOM 95 N MET A 6 1.456 5.874 4.617 1.00 0.00 N ATOM 96 CA MET A 6 1.354 4.741 5.527 1.00 0.00 C ATOM 97 C MET A 6 -0.078 4.439 5.978 1.00 0.00 C ATOM 98 O MET A 6 -0.673 5.147 6.809 1.00 0.00 O ATOM 99 CB MET A 6 2.320 4.874 6.723 1.00 0.00 C ATOM 100 CG MET A 6 2.106 6.097 7.601 1.00 0.00 C ATOM 101 SD MET A 6 3.299 6.190 8.948 1.00 0.00 S ATOM 102 CE MET A 6 2.762 7.696 9.752 1.00 0.00 C ATOM 0 H MET A 6 1.978 6.666 4.992 1.00 0.00 H new ATOM 0 HA MET A 6 1.666 3.872 4.947 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.229 3.982 7.343 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.341 4.895 6.343 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.180 6.997 6.991 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.097 6.073 8.013 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.401 7.897 10.612 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.827 8.527 9.049 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.730 7.583 10.085 1.00 0.00 H new ATOM 112 N TRP A 7 -0.611 3.398 5.397 1.00 0.00 N ATOM 113 CA TRP A 7 -1.926 2.827 5.728 1.00 0.00 C ATOM 114 C TRP A 7 -1.742 1.336 5.812 1.00 0.00 C ATOM 115 O TRP A 7 -0.657 0.863 5.566 1.00 0.00 O ATOM 116 CB TRP A 7 -2.981 3.140 4.647 1.00 0.00 C ATOM 117 CG TRP A 7 -3.650 4.485 4.736 1.00 0.00 C ATOM 118 CD1 TRP A 7 -3.077 5.677 4.998 1.00 0.00 C ATOM 119 CD2 TRP A 7 -5.039 4.757 4.515 1.00 0.00 C ATOM 120 NE1 TRP A 7 -4.019 6.676 4.982 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.230 6.135 4.686 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.138 3.964 4.196 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.471 6.735 4.550 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.368 4.557 4.059 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.528 5.928 4.237 1.00 0.00 C ATOM 0 H TRP A 7 -0.138 2.892 4.649 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.283 3.257 6.664 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.504 3.059 3.670 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.752 2.371 4.689 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.025 5.825 5.193 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.839 7.664 5.163 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.024 2.899 4.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.598 7.799 4.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.226 3.950 3.809 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.510 6.364 4.125 1.00 0.00 H new ATOM 136 N THR A 8 -2.744 0.602 6.151 1.00 0.00 N ATOM 137 CA THR A 8 -2.602 -0.821 6.203 1.00 0.00 C ATOM 138 C THR A 8 -3.181 -1.486 4.952 1.00 0.00 C ATOM 139 O THR A 8 -4.068 -0.932 4.291 1.00 0.00 O ATOM 140 CB THR A 8 -3.263 -1.367 7.462 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.540 -0.736 7.636 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.391 -1.126 8.681 1.00 0.00 C ATOM 0 H THR A 8 -3.669 0.956 6.396 1.00 0.00 H new ATOM 0 HA THR A 8 -1.538 -1.056 6.235 1.00 0.00 H new ATOM 0 HB THR A 8 -3.396 -2.443 7.352 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.970 -1.085 8.444 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.885 -1.525 9.567 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.431 -1.624 8.546 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.230 -0.055 8.807 1.00 0.00 H new ATOM 150 N CYS A 9 -2.670 -2.632 4.615 1.00 0.00 N ATOM 151 CA CYS A 9 -3.164 -3.370 3.489 1.00 0.00 C ATOM 152 C CYS A 9 -3.711 -4.703 3.979 1.00 0.00 C ATOM 153 O CYS A 9 -3.519 -5.062 5.152 1.00 0.00 O ATOM 154 CB CYS A 9 -2.064 -3.581 2.437 1.00 0.00 C ATOM 155 SG CYS A 9 -0.525 -4.342 3.067 1.00 0.00 S ATOM 0 H CYS A 9 -1.901 -3.082 5.111 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.961 -2.803 3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.461 -4.209 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.819 -2.617 1.992 1.00 0.00 H new ATOM 160 N ASP A 10 -4.357 -5.430 3.118 1.00 0.00 N ATOM 161 CA ASP A 10 -4.976 -6.704 3.453 1.00 0.00 C ATOM 162 C ASP A 10 -4.803 -7.566 2.219 1.00 0.00 C ATOM 163 O ASP A 10 -3.962 -7.249 1.378 1.00 0.00 O ATOM 164 CB ASP A 10 -6.473 -6.458 3.728 1.00 0.00 C ATOM 165 CG ASP A 10 -7.238 -7.613 4.334 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.177 -7.828 5.566 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.964 -8.286 3.589 1.00 0.00 O ATOM 0 H ASP A 10 -4.478 -5.161 2.142 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.538 -7.177 4.332 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.563 -5.600 4.394 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.954 -6.184 2.789 1.00 0.00 H new ATOM 172 N SER A 11 -5.557 -8.601 2.078 1.00 0.00 N ATOM 173 CA SER A 11 -5.481 -9.409 0.914 1.00 0.00 C ATOM 174 C SER A 11 -6.427 -8.834 -0.138 1.00 0.00 C ATOM 175 O SER A 11 -6.153 -8.853 -1.350 1.00 0.00 O ATOM 176 CB SER A 11 -5.830 -10.818 1.305 1.00 0.00 C ATOM 177 OG SER A 11 -7.071 -10.857 1.996 1.00 0.00 O ATOM 0 H SER A 11 -6.243 -8.910 2.767 1.00 0.00 H new ATOM 0 HA SER A 11 -4.481 -9.419 0.481 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.885 -11.444 0.415 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.043 -11.230 1.937 1.00 0.00 H new ATOM 0 HG SER A 11 -7.281 -11.783 2.240 1.00 0.00 H new ATOM 183 N GLU A 12 -7.526 -8.297 0.350 1.00 0.00 N ATOM 184 CA GLU A 12 -8.486 -7.601 -0.473 1.00 0.00 C ATOM 185 C GLU A 12 -7.966 -6.207 -0.712 1.00 0.00 C ATOM 186 O GLU A 12 -7.869 -5.728 -1.843 1.00 0.00 O ATOM 187 CB GLU A 12 -9.802 -7.497 0.280 1.00 0.00 C ATOM 188 CG GLU A 12 -10.446 -8.821 0.593 1.00 0.00 C ATOM 189 CD GLU A 12 -10.969 -9.495 -0.629 1.00 0.00 C ATOM 190 OE1 GLU A 12 -12.093 -9.178 -1.040 1.00 0.00 O ATOM 191 OE2 GLU A 12 -10.273 -10.349 -1.202 1.00 0.00 O ATOM 0 H GLU A 12 -7.778 -8.333 1.338 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.636 -8.131 -1.414 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.631 -6.960 1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.497 -6.899 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.719 -9.470 1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -11.262 -8.668 1.299 1.00 0.00 H new ATOM 198 N ARG A 13 -7.592 -5.586 0.376 1.00 0.00 N ATOM 199 CA ARG A 13 -7.133 -4.236 0.374 1.00 0.00 C ATOM 200 C ARG A 13 -5.728 -4.143 -0.183 1.00 0.00 C ATOM 201 O ARG A 13 -4.762 -4.594 0.435 1.00 0.00 O ATOM 202 CB ARG A 13 -7.187 -3.658 1.780 1.00 0.00 C ATOM 203 CG ARG A 13 -6.923 -2.174 1.844 1.00 0.00 C ATOM 204 CD ARG A 13 -7.980 -1.414 1.069 1.00 0.00 C ATOM 205 NE ARG A 13 -9.336 -1.719 1.522 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.445 -1.381 0.866 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.363 -0.735 -0.297 1.00 0.00 N ATOM 208 NH2 ARG A 13 -11.629 -1.695 1.377 1.00 0.00 N ATOM 0 H ARG A 13 -7.601 -6.018 1.300 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.791 -3.653 -0.270 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.169 -3.861 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.456 -4.174 2.402 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.917 -1.844 2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.936 -1.956 1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.799 -0.344 1.169 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.892 -1.655 0.010 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.440 -2.226 2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.450 -0.499 -0.686 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.213 -0.477 -0.798 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.685 -2.192 2.266 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.483 -1.440 0.881 1.00 0.00 H new ATOM 222 N LYS A 14 -5.640 -3.566 -1.326 1.00 0.00 N ATOM 223 CA LYS A 14 -4.401 -3.366 -2.021 1.00 0.00 C ATOM 224 C LYS A 14 -4.065 -1.899 -1.915 1.00 0.00 C ATOM 225 O LYS A 14 -4.973 -1.058 -1.940 1.00 0.00 O ATOM 226 CB LYS A 14 -4.570 -3.800 -3.477 1.00 0.00 C ATOM 227 CG LYS A 14 -4.911 -5.285 -3.618 1.00 0.00 C ATOM 228 CD LYS A 14 -5.300 -5.668 -5.043 1.00 0.00 C ATOM 229 CE LYS A 14 -6.658 -5.088 -5.446 1.00 0.00 C ATOM 230 NZ LYS A 14 -7.770 -5.578 -4.582 1.00 0.00 N ATOM 0 H LYS A 14 -6.451 -3.204 -1.828 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.592 -3.957 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.358 -3.206 -3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.650 -3.590 -4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.053 -5.881 -3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.731 -5.531 -2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.536 -5.314 -5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.330 -6.754 -5.130 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.614 -4.000 -5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.867 -5.349 -6.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.664 -5.142 -4.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.843 -6.612 -4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.579 -5.322 -3.592 1.00 0.00 H new ATOM 244 N CYS A 15 -2.808 -1.584 -1.778 1.00 0.00 N ATOM 245 CA CYS A 15 -2.402 -0.221 -1.542 1.00 0.00 C ATOM 246 C CYS A 15 -2.505 0.612 -2.806 1.00 0.00 C ATOM 247 O CYS A 15 -1.744 0.410 -3.770 1.00 0.00 O ATOM 248 CB CYS A 15 -0.993 -0.178 -1.004 1.00 0.00 C ATOM 249 SG CYS A 15 -0.665 -1.392 0.322 1.00 0.00 S ATOM 0 H CYS A 15 -2.041 -2.254 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.078 0.205 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.297 -0.354 -1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.791 0.823 -0.624 1.00 0.00 H new ATOM 254 N CYS A 16 -3.451 1.528 -2.801 1.00 0.00 N ATOM 255 CA CYS A 16 -3.694 2.431 -3.932 1.00 0.00 C ATOM 256 C CYS A 16 -2.469 3.297 -4.249 1.00 0.00 C ATOM 257 O CYS A 16 -1.533 3.388 -3.450 1.00 0.00 O ATOM 258 CB CYS A 16 -4.898 3.342 -3.662 1.00 0.00 C ATOM 259 SG CYS A 16 -6.521 2.509 -3.542 1.00 0.00 S ATOM 0 H CYS A 16 -4.082 1.676 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.903 1.798 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.719 3.882 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.951 4.086 -4.457 1.00 0.00 H new ATOM 264 N GLU A 17 -2.484 3.885 -5.448 1.00 0.00 N ATOM 265 CA GLU A 17 -1.452 4.795 -5.955 1.00 0.00 C ATOM 266 C GLU A 17 -0.140 4.039 -6.231 1.00 0.00 C ATOM 267 O GLU A 17 0.936 4.636 -6.362 1.00 0.00 O ATOM 268 CB GLU A 17 -1.233 5.975 -4.993 1.00 0.00 C ATOM 269 CG GLU A 17 -0.623 7.198 -5.651 1.00 0.00 C ATOM 270 CD GLU A 17 -1.526 7.748 -6.722 1.00 0.00 C ATOM 271 OE1 GLU A 17 -2.440 8.521 -6.393 1.00 0.00 O ATOM 272 OE2 GLU A 17 -1.363 7.388 -7.922 1.00 0.00 O ATOM 0 H GLU A 17 -3.240 3.736 -6.116 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.800 5.207 -6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.189 6.252 -4.549 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.585 5.652 -4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.438 7.965 -4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.343 6.937 -6.084 1.00 0.00 H new ATOM 279 N GLY A 18 -0.253 2.734 -6.368 1.00 0.00 N ATOM 280 CA GLY A 18 0.893 1.905 -6.644 1.00 0.00 C ATOM 281 C GLY A 18 1.829 1.801 -5.463 1.00 0.00 C ATOM 282 O GLY A 18 3.050 1.788 -5.629 1.00 0.00 O ATOM 0 H GLY A 18 -1.134 2.226 -6.291 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.556 0.907 -6.926 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.435 2.312 -7.498 1.00 0.00 H new ATOM 286 N MET A 19 1.281 1.704 -4.272 1.00 0.00 N ATOM 287 CA MET A 19 2.112 1.624 -3.081 1.00 0.00 C ATOM 288 C MET A 19 2.322 0.178 -2.681 1.00 0.00 C ATOM 289 O MET A 19 1.544 -0.697 -3.075 1.00 0.00 O ATOM 290 CB MET A 19 1.520 2.433 -1.928 1.00 0.00 C ATOM 291 CG MET A 19 1.343 3.900 -2.254 1.00 0.00 C ATOM 292 SD MET A 19 0.898 4.888 -0.827 1.00 0.00 S ATOM 293 CE MET A 19 0.651 6.469 -1.622 1.00 0.00 C ATOM 0 H MET A 19 0.276 1.678 -4.098 1.00 0.00 H new ATOM 0 HA MET A 19 3.082 2.062 -3.317 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.553 2.010 -1.655 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.167 2.337 -1.056 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.269 4.286 -2.681 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.572 4.006 -3.017 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.180 7.243 -1.065 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.036 6.428 -2.641 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.414 6.702 -1.645 1.00 0.00 H new ATOM 303 N VAL A 20 3.358 -0.074 -1.917 1.00 0.00 N ATOM 304 CA VAL A 20 3.717 -1.437 -1.542 1.00 0.00 C ATOM 305 C VAL A 20 2.992 -1.897 -0.287 1.00 0.00 C ATOM 306 O VAL A 20 2.813 -1.130 0.661 1.00 0.00 O ATOM 307 CB VAL A 20 5.254 -1.626 -1.375 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.961 -1.393 -2.694 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.826 -0.703 -0.299 1.00 0.00 C ATOM 0 H VAL A 20 3.975 0.644 -1.537 1.00 0.00 H new ATOM 0 HA VAL A 20 3.393 -2.065 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 20 5.425 -2.654 -1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.034 -1.529 -2.561 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.594 -2.104 -3.434 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.764 -0.378 -3.038 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.900 -0.866 -0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.637 0.335 -0.572 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.349 -0.919 0.657 1.00 0.00 H new ATOM 319 N CYS A 21 2.576 -3.137 -0.296 1.00 0.00 N ATOM 320 CA CYS A 21 1.883 -3.735 0.825 1.00 0.00 C ATOM 321 C CYS A 21 2.889 -4.375 1.762 1.00 0.00 C ATOM 322 O CYS A 21 3.601 -5.326 1.394 1.00 0.00 O ATOM 323 CB CYS A 21 0.866 -4.775 0.332 1.00 0.00 C ATOM 324 SG CYS A 21 -0.027 -5.711 1.644 1.00 0.00 S ATOM 0 H CYS A 21 2.708 -3.769 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 21 1.340 -2.959 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.129 -4.268 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.386 -5.489 -0.307 1.00 0.00 H new ATOM 329 N ARG A 22 2.974 -3.844 2.939 1.00 0.00 N ATOM 330 CA ARG A 22 3.862 -4.329 3.960 1.00 0.00 C ATOM 331 C ARG A 22 3.095 -4.128 5.263 1.00 0.00 C ATOM 332 O ARG A 22 1.851 -4.176 5.240 1.00 0.00 O ATOM 333 CB ARG A 22 5.150 -3.487 3.930 1.00 0.00 C ATOM 334 CG ARG A 22 6.388 -4.197 4.478 1.00 0.00 C ATOM 335 CD ARG A 22 6.878 -5.280 3.517 1.00 0.00 C ATOM 336 NE ARG A 22 7.370 -4.700 2.257 1.00 0.00 N ATOM 337 CZ ARG A 22 7.380 -5.295 1.059 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.907 -6.534 0.911 1.00 0.00 N ATOM 339 NH2 ARG A 22 7.877 -4.644 0.009 1.00 0.00 N ATOM 0 H ARG A 22 2.416 -3.041 3.230 1.00 0.00 H new ATOM 0 HA ARG A 22 4.153 -5.372 3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.347 -3.184 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.986 -2.576 4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.183 -3.470 4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.156 -4.644 5.445 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.675 -5.854 3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.066 -5.975 3.306 1.00 0.00 H new ATOM 0 HE ARG A 22 7.740 -3.750 2.302 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.533 -7.037 1.716 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.919 -6.978 -0.007 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.246 -3.700 0.122 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.889 -5.090 -0.908 1.00 0.00 H new ATOM 353 N LEU A 23 3.780 -3.917 6.386 1.00 0.00 N ATOM 354 CA LEU A 23 3.087 -3.594 7.642 1.00 0.00 C ATOM 355 C LEU A 23 2.281 -2.320 7.441 1.00 0.00 C ATOM 356 O LEU A 23 1.193 -2.150 7.995 1.00 0.00 O ATOM 357 CB LEU A 23 4.065 -3.446 8.816 1.00 0.00 C ATOM 358 CG LEU A 23 4.861 -4.703 9.199 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.763 -4.421 10.388 1.00 0.00 C ATOM 360 CD2 LEU A 23 3.925 -5.868 9.509 1.00 0.00 C ATOM 0 H LEU A 23 4.797 -3.962 6.457 1.00 0.00 H new ATOM 0 HA LEU A 23 2.420 -4.418 7.897 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.773 -2.653 8.574 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.503 -3.117 9.690 1.00 0.00 H new ATOM 0 HG LEU A 23 5.482 -4.981 8.348 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.319 -5.323 10.645 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.462 -3.624 10.134 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.157 -4.114 11.240 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.513 -6.746 9.777 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.273 -5.600 10.341 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.319 -6.092 8.631 1.00 0.00 H new ATOM 372 N TRP A 24 2.815 -1.455 6.624 1.00 0.00 N ATOM 373 CA TRP A 24 2.127 -0.296 6.148 1.00 0.00 C ATOM 374 C TRP A 24 2.322 -0.202 4.666 1.00 0.00 C ATOM 375 O TRP A 24 3.294 -0.739 4.125 1.00 0.00 O ATOM 376 CB TRP A 24 2.617 1.006 6.806 1.00 0.00 C ATOM 377 CG TRP A 24 2.101 1.233 8.179 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.866 1.695 8.514 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.805 1.040 9.397 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.749 1.779 9.877 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.934 1.388 10.445 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.087 0.598 9.701 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.311 1.308 11.776 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.464 0.518 11.023 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.580 0.873 12.046 1.00 0.00 C ATOM 0 H TRP A 24 3.765 -1.542 6.264 1.00 0.00 H new ATOM 0 HA TRP A 24 1.074 -0.407 6.407 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.706 0.994 6.838 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.325 1.848 6.178 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.091 1.957 7.809 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.082 2.082 10.385 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.775 0.322 8.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.630 1.578 12.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.457 0.176 11.273 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.906 0.802 13.073 1.00 0.00 H new ATOM 396 N CYS A 25 1.403 0.399 4.016 1.00 0.00 N ATOM 397 CA CYS A 25 1.549 0.727 2.648 1.00 0.00 C ATOM 398 C CYS A 25 2.361 1.973 2.612 1.00 0.00 C ATOM 399 O CYS A 25 2.097 2.887 3.387 1.00 0.00 O ATOM 400 CB CYS A 25 0.199 0.993 1.999 1.00 0.00 C ATOM 401 SG CYS A 25 -0.962 -0.401 2.071 1.00 0.00 S ATOM 0 H CYS A 25 0.512 0.683 4.423 1.00 0.00 H new ATOM 0 HA CYS A 25 2.017 -0.094 2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.259 1.855 2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.359 1.262 0.955 1.00 0.00 H new ATOM 406 N LYS A 26 3.378 1.984 1.817 1.00 0.00 N ATOM 407 CA LYS A 26 4.201 3.148 1.648 1.00 0.00 C ATOM 408 C LYS A 26 4.426 3.366 0.183 1.00 0.00 C ATOM 409 O LYS A 26 4.428 2.400 -0.606 1.00 0.00 O ATOM 410 CB LYS A 26 5.564 3.033 2.366 1.00 0.00 C ATOM 411 CG LYS A 26 5.533 3.056 3.896 1.00 0.00 C ATOM 412 CD LYS A 26 6.960 3.033 4.453 1.00 0.00 C ATOM 413 CE LYS A 26 7.009 3.190 5.974 1.00 0.00 C ATOM 414 NZ LYS A 26 6.411 2.052 6.700 1.00 0.00 N ATOM 0 H LYS A 26 3.669 1.182 1.259 1.00 0.00 H new ATOM 0 HA LYS A 26 3.678 3.991 2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.040 2.105 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.199 3.850 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.013 3.949 4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.975 2.197 4.269 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.438 2.094 4.174 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.538 3.834 3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.047 3.306 6.287 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.487 4.105 6.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.686 2.402 7.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.975 1.397 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.151 1.554 7.234 1.00 0.00 H new