USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 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= -1.11 K(o=-1.1,f=-4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -142:sc= 0 (180deg=-1.21) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0855 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.1) USER MOD Single : A 19 MET CE :methyl -101:sc= -0.0104 (180deg=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -9.026 4.251 1.065 1.00 0.00 N ATOM 23 CA CYS A 2 -7.851 4.392 0.252 1.00 0.00 C ATOM 24 C CYS A 2 -6.656 4.655 1.100 1.00 0.00 C ATOM 25 O CYS A 2 -6.693 5.436 2.043 1.00 0.00 O ATOM 26 CB CYS A 2 -8.014 5.471 -0.799 1.00 0.00 C ATOM 27 SG CYS A 2 -6.515 5.858 -1.796 1.00 0.00 S ATOM 0 HA CYS A 2 -7.704 3.449 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.811 5.171 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.344 6.385 -0.305 1.00 0.00 H new ATOM 32 N GLN A 3 -5.597 4.039 0.726 1.00 0.00 N ATOM 33 CA GLN A 3 -4.363 4.095 1.455 1.00 0.00 C ATOM 34 C GLN A 3 -3.577 5.293 0.995 1.00 0.00 C ATOM 35 O GLN A 3 -3.002 5.290 -0.101 1.00 0.00 O ATOM 36 CB GLN A 3 -3.517 2.813 1.246 1.00 0.00 C ATOM 37 CG GLN A 3 -4.027 1.511 1.909 1.00 0.00 C ATOM 38 CD GLN A 3 -5.445 1.159 1.569 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.713 0.495 0.579 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.356 1.562 2.406 1.00 0.00 N ATOM 0 H GLN A 3 -5.552 3.464 -0.115 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.596 4.173 2.517 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.433 2.635 0.174 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.511 3.009 1.617 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.379 0.687 1.610 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.939 1.610 2.991 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.091 2.115 3.221 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.335 1.325 2.247 1.00 0.00 H new ATOM 49 N LYS A 4 -3.638 6.348 1.755 1.00 0.00 N ATOM 50 CA LYS A 4 -2.872 7.513 1.440 1.00 0.00 C ATOM 51 C LYS A 4 -1.649 7.553 2.312 1.00 0.00 C ATOM 52 O LYS A 4 -1.737 7.838 3.521 1.00 0.00 O ATOM 53 CB LYS A 4 -3.708 8.771 1.594 1.00 0.00 C ATOM 54 CG LYS A 4 -4.875 8.847 0.623 1.00 0.00 C ATOM 55 CD LYS A 4 -5.446 10.244 0.567 1.00 0.00 C ATOM 56 CE LYS A 4 -6.017 10.704 1.898 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.410 12.123 1.841 1.00 0.00 N ATOM 0 H LYS A 4 -4.210 6.423 2.596 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.557 7.467 0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.090 8.821 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.069 9.642 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.545 8.546 -0.371 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.652 8.145 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.666 10.937 0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.229 10.281 -0.191 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.882 10.093 2.157 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.277 10.559 2.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.797 12.413 2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.578 12.705 1.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.133 12.254 1.105 1.00 0.00 H new ATOM 71 N TRP A 5 -0.508 7.363 1.681 1.00 0.00 N ATOM 72 CA TRP A 5 0.764 7.182 2.364 1.00 0.00 C ATOM 73 C TRP A 5 0.640 5.942 3.308 1.00 0.00 C ATOM 74 O TRP A 5 -0.144 5.038 3.011 1.00 0.00 O ATOM 75 CB TRP A 5 1.175 8.493 3.081 1.00 0.00 C ATOM 76 CG TRP A 5 2.571 8.516 3.634 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.654 7.807 3.183 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.031 9.297 4.732 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.752 8.107 3.943 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.398 9.020 4.902 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.414 10.206 5.587 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.160 9.622 5.897 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.166 10.805 6.576 1.00 0.00 C ATOM 84 CH2 TRP A 5 4.528 10.511 6.724 1.00 0.00 C ATOM 0 H TRP A 5 -0.434 7.329 0.664 1.00 0.00 H new ATOM 0 HA TRP A 5 1.572 6.974 1.663 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.067 9.320 2.379 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.476 8.675 3.898 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.643 7.116 2.353 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.685 7.714 3.816 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.365 10.438 5.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.210 9.397 6.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.698 11.511 7.246 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.091 10.996 7.507 1.00 0.00 H new ATOM 95 N MET A 6 1.390 5.904 4.406 1.00 0.00 N ATOM 96 CA MET A 6 1.423 4.756 5.301 1.00 0.00 C ATOM 97 C MET A 6 0.055 4.398 5.887 1.00 0.00 C ATOM 98 O MET A 6 -0.470 5.077 6.781 1.00 0.00 O ATOM 99 CB MET A 6 2.504 4.939 6.392 1.00 0.00 C ATOM 100 CG MET A 6 2.406 6.225 7.196 1.00 0.00 C ATOM 101 SD MET A 6 3.761 6.402 8.373 1.00 0.00 S ATOM 102 CE MET A 6 3.360 7.997 9.083 1.00 0.00 C ATOM 0 H MET A 6 1.993 6.672 4.699 1.00 0.00 H new ATOM 0 HA MET A 6 1.702 3.894 4.695 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.449 4.095 7.080 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.485 4.900 5.918 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.405 7.077 6.516 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.457 6.244 7.732 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.278 8.557 9.262 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.725 8.553 8.393 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.833 7.853 10.026 1.00 0.00 H new ATOM 112 N TRP A 7 -0.513 3.340 5.345 1.00 0.00 N ATOM 113 CA TRP A 7 -1.802 2.770 5.772 1.00 0.00 C ATOM 114 C TRP A 7 -1.689 1.272 5.788 1.00 0.00 C ATOM 115 O TRP A 7 -0.750 0.721 5.233 1.00 0.00 O ATOM 116 CB TRP A 7 -2.951 3.148 4.828 1.00 0.00 C ATOM 117 CG TRP A 7 -3.571 4.496 5.029 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.946 5.679 5.141 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.968 4.782 5.077 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.856 6.694 5.293 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.104 6.170 5.246 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.115 3.997 5.001 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.336 6.790 5.334 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.345 4.615 5.085 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.440 6.001 5.249 1.00 0.00 C ATOM 0 H TRP A 7 -0.088 2.828 4.571 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.025 3.172 6.760 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.582 3.093 3.804 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.733 2.396 4.926 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.875 5.813 5.115 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.630 7.680 5.420 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.043 2.926 4.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.419 7.859 5.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.246 4.022 5.023 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.417 6.457 5.310 1.00 0.00 H new ATOM 136 N THR A 8 -2.638 0.622 6.378 1.00 0.00 N ATOM 137 CA THR A 8 -2.616 -0.809 6.498 1.00 0.00 C ATOM 138 C THR A 8 -3.043 -1.489 5.185 1.00 0.00 C ATOM 139 O THR A 8 -3.838 -0.927 4.423 1.00 0.00 O ATOM 140 CB THR A 8 -3.512 -1.229 7.674 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.718 -0.404 7.678 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.772 -1.053 8.996 1.00 0.00 C ATOM 0 H THR A 8 -3.457 1.066 6.794 1.00 0.00 H new ATOM 0 HA THR A 8 -1.596 -1.137 6.698 1.00 0.00 H new ATOM 0 HB THR A 8 -3.780 -2.279 7.559 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.293 -0.669 8.425 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.420 -1.355 9.819 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.874 -1.671 8.996 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.492 -0.007 9.120 1.00 0.00 H new ATOM 150 N CYS A 9 -2.505 -2.650 4.901 1.00 0.00 N ATOM 151 CA CYS A 9 -2.866 -3.347 3.681 1.00 0.00 C ATOM 152 C CYS A 9 -3.483 -4.676 3.983 1.00 0.00 C ATOM 153 O CYS A 9 -3.348 -5.204 5.095 1.00 0.00 O ATOM 154 CB CYS A 9 -1.663 -3.556 2.765 1.00 0.00 C ATOM 155 SG CYS A 9 -0.317 -4.582 3.442 1.00 0.00 S ATOM 0 H CYS A 9 -1.823 -3.131 5.487 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.590 -2.715 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.011 -4.012 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.254 -2.579 2.505 1.00 0.00 H new ATOM 160 N ASP A 10 -4.169 -5.205 3.013 1.00 0.00 N ATOM 161 CA ASP A 10 -4.751 -6.517 3.084 1.00 0.00 C ATOM 162 C ASP A 10 -4.493 -7.184 1.775 1.00 0.00 C ATOM 163 O ASP A 10 -3.853 -6.595 0.908 1.00 0.00 O ATOM 164 CB ASP A 10 -6.268 -6.469 3.366 1.00 0.00 C ATOM 165 CG ASP A 10 -6.610 -6.162 4.805 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.591 -7.090 5.632 1.00 0.00 O ATOM 167 OD2 ASP A 10 -6.934 -5.002 5.137 1.00 0.00 O ATOM 0 H ASP A 10 -4.345 -4.727 2.129 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.302 -7.068 3.910 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.724 -5.715 2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.709 -7.428 3.094 1.00 0.00 H new ATOM 172 N SER A 11 -4.956 -8.380 1.608 1.00 0.00 N ATOM 173 CA SER A 11 -4.792 -9.053 0.358 1.00 0.00 C ATOM 174 C SER A 11 -5.790 -8.454 -0.635 1.00 0.00 C ATOM 175 O SER A 11 -5.447 -8.143 -1.781 1.00 0.00 O ATOM 176 CB SER A 11 -4.999 -10.566 0.535 1.00 0.00 C ATOM 177 OG SER A 11 -4.707 -11.280 -0.651 1.00 0.00 O ATOM 0 H SER A 11 -5.452 -8.913 2.322 1.00 0.00 H new ATOM 0 HA SER A 11 -3.780 -8.916 -0.024 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.363 -10.928 1.343 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.030 -10.759 0.831 1.00 0.00 H new ATOM 0 HG SER A 11 -4.848 -12.238 -0.499 1.00 0.00 H new ATOM 183 N GLU A 12 -7.013 -8.246 -0.166 1.00 0.00 N ATOM 184 CA GLU A 12 -8.051 -7.652 -0.975 1.00 0.00 C ATOM 185 C GLU A 12 -7.820 -6.162 -1.142 1.00 0.00 C ATOM 186 O GLU A 12 -7.838 -5.648 -2.258 1.00 0.00 O ATOM 187 CB GLU A 12 -9.426 -7.899 -0.358 1.00 0.00 C ATOM 188 CG GLU A 12 -9.844 -9.353 -0.342 1.00 0.00 C ATOM 189 CD GLU A 12 -9.848 -9.948 -1.719 1.00 0.00 C ATOM 190 OE1 GLU A 12 -10.750 -9.631 -2.520 1.00 0.00 O ATOM 191 OE2 GLU A 12 -8.950 -10.744 -2.032 1.00 0.00 O ATOM 0 H GLU A 12 -7.305 -8.485 0.781 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.017 -8.123 -1.958 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.427 -7.521 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.169 -7.325 -0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.165 -9.919 0.296 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.839 -9.440 0.094 1.00 0.00 H new ATOM 198 N ARG A 13 -7.560 -5.486 -0.041 1.00 0.00 N ATOM 199 CA ARG A 13 -7.390 -4.047 -0.061 1.00 0.00 C ATOM 200 C ARG A 13 -6.014 -3.695 -0.617 1.00 0.00 C ATOM 201 O ARG A 13 -4.978 -3.977 0.019 1.00 0.00 O ATOM 202 CB ARG A 13 -7.549 -3.465 1.342 1.00 0.00 C ATOM 203 CG ARG A 13 -7.704 -1.949 1.373 1.00 0.00 C ATOM 204 CD ARG A 13 -9.039 -1.510 0.771 1.00 0.00 C ATOM 205 NE ARG A 13 -10.171 -2.100 1.501 1.00 0.00 N ATOM 206 CZ ARG A 13 -11.463 -1.803 1.328 1.00 0.00 C ATOM 207 NH1 ARG A 13 -11.840 -0.931 0.407 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.373 -2.391 2.088 1.00 0.00 N ATOM 0 H ARG A 13 -7.462 -5.911 0.881 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.159 -3.616 -0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.420 -3.918 1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.681 -3.743 1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.634 -1.596 2.402 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.885 -1.487 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.113 -0.423 0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.084 -1.807 -0.277 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.949 -2.803 2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.142 -0.477 -0.181 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.829 -0.713 0.285 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.086 -3.064 2.798 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.361 -2.171 1.963 1.00 0.00 H new ATOM 222 N LYS A 14 -6.013 -3.103 -1.787 1.00 0.00 N ATOM 223 CA LYS A 14 -4.801 -2.725 -2.479 1.00 0.00 C ATOM 224 C LYS A 14 -4.452 -1.294 -2.160 1.00 0.00 C ATOM 225 O LYS A 14 -5.292 -0.401 -2.273 1.00 0.00 O ATOM 226 CB LYS A 14 -4.952 -2.895 -3.998 1.00 0.00 C ATOM 227 CG LYS A 14 -5.086 -4.336 -4.484 1.00 0.00 C ATOM 228 CD LYS A 14 -3.840 -5.154 -4.160 1.00 0.00 C ATOM 229 CE LYS A 14 -3.881 -6.533 -4.808 1.00 0.00 C ATOM 230 NZ LYS A 14 -5.018 -7.351 -4.350 1.00 0.00 N ATOM 0 H LYS A 14 -6.866 -2.866 -2.294 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.000 -3.381 -2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.829 -2.336 -4.324 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.088 -2.444 -4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.957 -4.798 -4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.258 -4.343 -5.560 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.955 -4.618 -4.502 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.748 -5.263 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.936 -6.418 -5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.951 -7.059 -4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.946 -8.305 -4.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.003 -7.417 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.909 -6.909 -4.656 1.00 0.00 H new ATOM 244 N CYS A 15 -3.231 -1.077 -1.794 1.00 0.00 N ATOM 245 CA CYS A 15 -2.765 0.222 -1.412 1.00 0.00 C ATOM 246 C CYS A 15 -2.582 1.128 -2.631 1.00 0.00 C ATOM 247 O CYS A 15 -1.815 0.807 -3.560 1.00 0.00 O ATOM 248 CB CYS A 15 -1.492 0.076 -0.605 1.00 0.00 C ATOM 249 SG CYS A 15 -1.726 -0.882 0.923 1.00 0.00 S ATOM 0 H CYS A 15 -2.517 -1.804 -1.750 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.514 0.707 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.733 -0.409 -1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.113 1.066 -0.352 1.00 0.00 H new ATOM 254 N CYS A 16 -3.319 2.239 -2.605 1.00 0.00 N ATOM 255 CA CYS A 16 -3.400 3.243 -3.670 1.00 0.00 C ATOM 256 C CYS A 16 -2.030 3.692 -4.187 1.00 0.00 C ATOM 257 O CYS A 16 -1.070 3.733 -3.440 1.00 0.00 O ATOM 258 CB CYS A 16 -4.169 4.449 -3.141 1.00 0.00 C ATOM 259 SG CYS A 16 -5.841 4.063 -2.492 1.00 0.00 S ATOM 0 H CYS A 16 -3.904 2.476 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.912 2.784 -4.516 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.585 4.917 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.265 5.182 -3.942 1.00 0.00 H new ATOM 264 N GLU A 17 -1.978 3.993 -5.493 1.00 0.00 N ATOM 265 CA GLU A 17 -0.785 4.473 -6.214 1.00 0.00 C ATOM 266 C GLU A 17 0.214 3.317 -6.439 1.00 0.00 C ATOM 267 O GLU A 17 1.368 3.523 -6.847 1.00 0.00 O ATOM 268 CB GLU A 17 -0.119 5.681 -5.500 1.00 0.00 C ATOM 269 CG GLU A 17 0.867 6.453 -6.368 1.00 0.00 C ATOM 270 CD GLU A 17 1.645 7.488 -5.608 1.00 0.00 C ATOM 271 OE1 GLU A 17 1.111 8.585 -5.342 1.00 0.00 O ATOM 272 OE2 GLU A 17 2.829 7.240 -5.292 1.00 0.00 O ATOM 0 H GLU A 17 -2.793 3.907 -6.100 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.109 4.833 -7.190 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.899 6.363 -5.161 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.400 5.322 -4.611 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.563 5.751 -6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.324 6.940 -7.178 1.00 0.00 H new ATOM 279 N GLY A 18 -0.252 2.099 -6.213 1.00 0.00 N ATOM 280 CA GLY A 18 0.577 0.940 -6.422 1.00 0.00 C ATOM 281 C GLY A 18 1.632 0.809 -5.355 1.00 0.00 C ATOM 282 O GLY A 18 2.829 0.844 -5.639 1.00 0.00 O ATOM 0 H GLY A 18 -1.197 1.896 -5.886 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.045 0.045 -6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.055 1.006 -7.400 1.00 0.00 H new ATOM 286 N MET A 19 1.201 0.661 -4.132 1.00 0.00 N ATOM 287 CA MET A 19 2.125 0.552 -3.018 1.00 0.00 C ATOM 288 C MET A 19 2.387 -0.899 -2.700 1.00 0.00 C ATOM 289 O MET A 19 1.624 -1.789 -3.115 1.00 0.00 O ATOM 290 CB MET A 19 1.585 1.229 -1.770 1.00 0.00 C ATOM 291 CG MET A 19 1.318 2.702 -1.897 1.00 0.00 C ATOM 292 SD MET A 19 0.666 3.401 -0.370 1.00 0.00 S ATOM 293 CE MET A 19 0.445 5.102 -0.860 1.00 0.00 C ATOM 0 H MET A 19 0.216 0.612 -3.873 1.00 0.00 H new ATOM 0 HA MET A 19 3.048 1.049 -3.317 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.658 0.733 -1.481 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.296 1.075 -0.958 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.240 3.216 -2.167 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.609 2.874 -2.707 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.271 5.701 -0.476 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.424 5.167 -1.948 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.495 5.478 -0.456 1.00 0.00 H new ATOM 303 N VAL A 20 3.452 -1.139 -1.993 1.00 0.00 N ATOM 304 CA VAL A 20 3.828 -2.474 -1.585 1.00 0.00 C ATOM 305 C VAL A 20 3.115 -2.799 -0.275 1.00 0.00 C ATOM 306 O VAL A 20 3.155 -1.997 0.662 1.00 0.00 O ATOM 307 CB VAL A 20 5.366 -2.570 -1.351 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.798 -4.004 -1.081 1.00 0.00 C ATOM 309 CG2 VAL A 20 6.143 -1.987 -2.522 1.00 0.00 C ATOM 0 H VAL A 20 4.094 -0.412 -1.677 1.00 0.00 H new ATOM 0 HA VAL A 20 3.547 -3.176 -2.370 1.00 0.00 H new ATOM 0 HB VAL A 20 5.595 -1.977 -0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.876 -4.035 -0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.289 -4.376 -0.192 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.539 -4.629 -1.935 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.212 -2.070 -2.327 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.897 -2.536 -3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.877 -0.937 -2.648 1.00 0.00 H new ATOM 319 N CYS A 21 2.453 -3.936 -0.220 1.00 0.00 N ATOM 320 CA CYS A 21 1.778 -4.370 0.996 1.00 0.00 C ATOM 321 C CYS A 21 2.835 -4.801 1.981 1.00 0.00 C ATOM 322 O CYS A 21 3.631 -5.709 1.713 1.00 0.00 O ATOM 323 CB CYS A 21 0.862 -5.538 0.711 1.00 0.00 C ATOM 324 SG CYS A 21 -0.168 -6.138 2.129 1.00 0.00 S ATOM 0 H CYS A 21 2.365 -4.582 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 21 1.178 -3.552 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.193 -5.258 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.469 -6.370 0.353 1.00 0.00 H new ATOM 329 N ARG A 22 2.873 -4.132 3.070 1.00 0.00 N ATOM 330 CA ARG A 22 3.837 -4.313 4.092 1.00 0.00 C ATOM 331 C ARG A 22 3.162 -3.928 5.371 1.00 0.00 C ATOM 332 O ARG A 22 1.934 -3.843 5.429 1.00 0.00 O ATOM 333 CB ARG A 22 4.952 -3.315 3.828 1.00 0.00 C ATOM 334 CG ARG A 22 5.856 -3.620 2.655 1.00 0.00 C ATOM 335 CD ARG A 22 6.770 -4.811 2.893 1.00 0.00 C ATOM 336 NE ARG A 22 7.787 -4.532 3.912 1.00 0.00 N ATOM 337 CZ ARG A 22 8.699 -5.404 4.351 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.758 -6.634 3.842 1.00 0.00 N ATOM 339 NH2 ARG A 22 9.564 -5.034 5.287 1.00 0.00 N ATOM 0 H ARG A 22 2.195 -3.401 3.287 1.00 0.00 H new ATOM 0 HA ARG A 22 4.226 -5.331 4.132 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.504 -2.334 3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.567 -3.243 4.725 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.244 -3.811 1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.464 -2.742 2.436 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.173 -5.669 3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.260 -5.084 1.958 1.00 0.00 H new ATOM 0 HE ARG A 22 7.799 -3.597 4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.104 -6.916 3.112 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.457 -7.294 4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.530 -4.088 5.667 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.263 -5.695 5.626 1.00 0.00 H new ATOM 353 N LEU A 23 3.921 -3.692 6.374 1.00 0.00 N ATOM 354 CA LEU A 23 3.372 -3.120 7.564 1.00 0.00 C ATOM 355 C LEU A 23 3.352 -1.635 7.330 1.00 0.00 C ATOM 356 O LEU A 23 4.371 -0.954 7.499 1.00 0.00 O ATOM 357 CB LEU A 23 4.167 -3.494 8.816 1.00 0.00 C ATOM 358 CG LEU A 23 4.236 -4.990 9.134 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.067 -5.231 10.372 1.00 0.00 C ATOM 360 CD2 LEU A 23 2.843 -5.583 9.304 1.00 0.00 C ATOM 0 H LEU A 23 4.923 -3.882 6.405 1.00 0.00 H new ATOM 0 HA LEU A 23 2.371 -3.506 7.754 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.184 -3.117 8.705 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.728 -2.979 9.671 1.00 0.00 H new ATOM 0 HG LEU A 23 4.713 -5.489 8.291 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.105 -6.300 10.583 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.078 -4.857 10.210 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.619 -4.710 11.218 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.925 -6.646 9.529 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.330 -5.078 10.122 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.276 -5.450 8.383 1.00 0.00 H new ATOM 372 N TRP A 24 2.212 -1.181 6.830 1.00 0.00 N ATOM 373 CA TRP A 24 1.980 0.168 6.378 1.00 0.00 C ATOM 374 C TRP A 24 2.553 0.397 5.000 1.00 0.00 C ATOM 375 O TRP A 24 3.775 0.479 4.808 1.00 0.00 O ATOM 376 CB TRP A 24 2.369 1.263 7.381 1.00 0.00 C ATOM 377 CG TRP A 24 1.415 1.360 8.522 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.239 2.040 8.538 1.00 0.00 C ATOM 379 CD2 TRP A 24 1.553 0.764 9.802 1.00 0.00 C ATOM 380 NE1 TRP A 24 -0.384 1.879 9.752 1.00 0.00 N ATOM 381 CE2 TRP A 24 0.410 1.100 10.551 1.00 0.00 C ATOM 382 CE3 TRP A 24 2.529 -0.028 10.379 1.00 0.00 C ATOM 383 CZ2 TRP A 24 0.226 0.663 11.858 1.00 0.00 C ATOM 384 CZ3 TRP A 24 2.355 -0.465 11.676 1.00 0.00 C ATOM 385 CH2 TRP A 24 1.209 -0.119 12.404 1.00 0.00 C ATOM 0 H TRP A 24 1.391 -1.777 6.727 1.00 0.00 H new ATOM 0 HA TRP A 24 0.897 0.265 6.304 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.369 1.061 7.765 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.413 2.223 6.866 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -0.150 2.623 7.716 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -1.287 2.274 10.014 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.414 -0.300 9.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -0.657 0.930 12.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.112 -1.082 12.136 1.00 0.00 H new ATOM 0 HH2 TRP A 24 1.098 -0.476 13.417 1.00 0.00 H new ATOM 396 N CYS A 25 1.659 0.448 4.037 1.00 0.00 N ATOM 397 CA CYS A 25 2.004 0.684 2.660 1.00 0.00 C ATOM 398 C CYS A 25 2.516 2.066 2.500 1.00 0.00 C ATOM 399 O CYS A 25 1.998 2.996 3.106 1.00 0.00 O ATOM 400 CB CYS A 25 0.798 0.521 1.760 1.00 0.00 C ATOM 401 SG CYS A 25 0.146 -1.153 1.658 1.00 0.00 S ATOM 0 H CYS A 25 0.659 0.324 4.195 1.00 0.00 H new ATOM 0 HA CYS A 25 2.765 -0.044 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.007 1.182 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.065 0.853 0.757 1.00 0.00 H new ATOM 406 N LYS A 26 3.533 2.192 1.716 1.00 0.00 N ATOM 407 CA LYS A 26 4.140 3.443 1.422 1.00 0.00 C ATOM 408 C LYS A 26 4.321 3.508 -0.062 1.00 0.00 C ATOM 409 O LYS A 26 4.400 2.457 -0.723 1.00 0.00 O ATOM 410 CB LYS A 26 5.485 3.546 2.136 1.00 0.00 C ATOM 411 CG LYS A 26 5.368 3.562 3.655 1.00 0.00 C ATOM 412 CD LYS A 26 6.691 3.271 4.329 1.00 0.00 C ATOM 413 CE LYS A 26 7.772 4.268 3.968 1.00 0.00 C ATOM 414 NZ LYS A 26 9.036 3.944 4.639 1.00 0.00 N ATOM 0 H LYS A 26 3.977 1.402 1.248 1.00 0.00 H new ATOM 0 HA LYS A 26 3.520 4.272 1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.111 2.706 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.992 4.454 1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.002 4.536 3.980 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.631 2.823 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.550 3.272 5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.021 2.270 4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.921 4.272 2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.454 5.272 4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.759 4.643 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.897 3.964 5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.349 2.995 4.350 1.00 0.00 H new