USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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= -0.388 K(o=-0.39,f=-1.3) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0249 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0.108 USER MOD Single : A 17 LYS NZ :NH3+ -170:sc=-0.00158 (180deg=-0.0883) USER MOD Single : A 19 MET CE :methyl 167:sc= 0 (180deg=-0.0689) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= -0.0104 (180deg=-0.0846) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -5.889 0.978 1.871 1.00 0.00 N ATOM 35 CA GLN A 3 -4.923 1.001 2.936 1.00 0.00 C ATOM 36 C GLN A 3 -4.098 2.251 2.747 1.00 0.00 C ATOM 37 O GLN A 3 -3.852 2.662 1.608 1.00 0.00 O ATOM 38 CB GLN A 3 -3.993 -0.210 2.914 1.00 0.00 C ATOM 39 CG GLN A 3 -4.656 -1.559 3.073 1.00 0.00 C ATOM 40 CD GLN A 3 -5.344 -1.701 4.390 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.523 -1.397 4.523 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.620 -2.152 5.373 1.00 0.00 N ATOM 0 HA GLN A 3 -5.448 0.980 3.891 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.446 -0.205 1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.258 -0.093 3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.379 -1.702 2.270 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.907 -2.344 2.971 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.641 -2.393 5.217 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.031 -2.264 6.300 1.00 0.00 H new ATOM 51 N LYS A 4 -3.706 2.865 3.824 1.00 0.00 N ATOM 52 CA LYS A 4 -2.947 4.086 3.748 1.00 0.00 C ATOM 53 C LYS A 4 -1.461 3.803 3.745 1.00 0.00 C ATOM 54 O LYS A 4 -1.037 2.686 3.994 1.00 0.00 O ATOM 55 CB LYS A 4 -3.291 5.006 4.915 1.00 0.00 C ATOM 56 CG LYS A 4 -4.743 5.422 4.962 1.00 0.00 C ATOM 57 CD LYS A 4 -5.006 6.340 6.133 1.00 0.00 C ATOM 58 CE LYS A 4 -6.460 6.752 6.185 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.738 7.651 7.319 1.00 0.00 N ATOM 0 H LYS A 4 -3.899 2.541 4.772 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.210 4.581 2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.037 4.503 5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.669 5.899 4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.011 5.926 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.376 4.538 5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.734 5.838 7.061 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.376 7.226 6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.730 7.249 5.253 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.086 5.863 6.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.745 7.910 7.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.505 7.168 8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.160 8.511 7.230 1.00 0.00 H new ATOM 73 N TRP A 5 -0.693 4.848 3.516 1.00 0.00 N ATOM 74 CA TRP A 5 0.779 4.816 3.490 1.00 0.00 C ATOM 75 C TRP A 5 1.334 4.411 4.864 1.00 0.00 C ATOM 76 O TRP A 5 2.429 3.870 4.987 1.00 0.00 O ATOM 77 CB TRP A 5 1.303 6.223 3.094 1.00 0.00 C ATOM 78 CG TRP A 5 0.789 7.325 3.987 1.00 0.00 C ATOM 79 CD1 TRP A 5 1.387 7.825 5.106 1.00 0.00 C ATOM 80 CD2 TRP A 5 -0.446 8.047 3.842 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.596 8.792 5.673 1.00 0.00 N ATOM 82 CE2 TRP A 5 -0.530 8.948 4.916 1.00 0.00 C ATOM 83 CE3 TRP A 5 -1.487 8.009 2.911 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -1.611 9.803 5.084 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -2.557 8.859 3.079 1.00 0.00 C ATOM 86 CH2 TRP A 5 -2.612 9.742 4.157 1.00 0.00 C ATOM 0 H TRP A 5 -1.074 5.777 3.336 1.00 0.00 H new ATOM 0 HA TRP A 5 1.113 4.078 2.760 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.393 6.219 3.124 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.013 6.434 2.065 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.345 7.506 5.490 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.814 9.311 6.524 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.453 7.326 2.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.658 10.490 5.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.367 8.842 2.365 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.467 10.393 4.261 1.00 0.00 H new ATOM 97 N MET A 6 0.553 4.694 5.880 1.00 0.00 N ATOM 98 CA MET A 6 0.882 4.392 7.256 1.00 0.00 C ATOM 99 C MET A 6 0.651 2.917 7.531 1.00 0.00 C ATOM 100 O MET A 6 1.277 2.313 8.402 1.00 0.00 O ATOM 101 CB MET A 6 -0.021 5.222 8.164 1.00 0.00 C ATOM 102 CG MET A 6 0.172 4.975 9.643 1.00 0.00 C ATOM 103 SD MET A 6 -0.954 5.946 10.663 1.00 0.00 S ATOM 104 CE MET A 6 -0.420 5.436 12.297 1.00 0.00 C ATOM 0 H MET A 6 -0.352 5.152 5.771 1.00 0.00 H new ATOM 0 HA MET A 6 1.929 4.628 7.445 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.154 6.278 7.960 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.060 5.015 7.907 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.024 3.916 9.853 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.200 5.213 9.916 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.018 5.947 13.051 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.547 4.359 12.402 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.631 5.692 12.433 1.00 0.00 H new ATOM 114 N TRP A 7 -0.216 2.347 6.761 1.00 0.00 N ATOM 115 CA TRP A 7 -0.643 0.996 6.965 1.00 0.00 C ATOM 116 C TRP A 7 0.190 0.055 6.102 1.00 0.00 C ATOM 117 O TRP A 7 1.139 0.472 5.416 1.00 0.00 O ATOM 118 CB TRP A 7 -2.148 0.835 6.636 1.00 0.00 C ATOM 119 CG TRP A 7 -3.085 1.772 7.383 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.767 2.676 8.361 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.498 1.889 7.195 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.886 3.351 8.767 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.961 2.885 8.074 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.411 1.253 6.367 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.299 3.252 8.138 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.737 1.616 6.431 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.168 2.610 7.308 1.00 0.00 C ATOM 0 H TRP A 7 -0.654 2.808 5.964 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.498 0.742 8.015 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.287 0.988 5.566 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.441 -0.192 6.852 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.774 2.834 8.756 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.911 4.085 9.475 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.086 0.484 5.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.638 4.018 8.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.455 1.123 5.792 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.214 2.877 7.330 1.00 0.00 H new ATOM 138 N THR A 8 -0.142 -1.191 6.150 1.00 0.00 N ATOM 139 CA THR A 8 0.539 -2.206 5.406 1.00 0.00 C ATOM 140 C THR A 8 -0.536 -2.977 4.628 1.00 0.00 C ATOM 141 O THR A 8 -1.745 -2.714 4.857 1.00 0.00 O ATOM 142 CB THR A 8 1.281 -3.142 6.400 1.00 0.00 C ATOM 143 OG1 THR A 8 0.334 -3.654 7.348 1.00 0.00 O ATOM 144 CG2 THR A 8 2.350 -2.373 7.186 1.00 0.00 C ATOM 0 H THR A 8 -0.911 -1.544 6.719 1.00 0.00 H new ATOM 0 HA THR A 8 1.275 -1.790 4.718 1.00 0.00 H new ATOM 0 HB THR A 8 1.753 -3.941 5.829 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.792 -4.248 7.979 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.854 -3.052 7.874 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.078 -1.952 6.493 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.878 -1.568 7.750 1.00 0.00 H new ATOM 152 N CYS A 9 -0.186 -3.892 3.721 1.00 0.00 N ATOM 153 CA CYS A 9 -1.275 -4.601 3.082 1.00 0.00 C ATOM 154 C CYS A 9 -1.196 -6.089 3.335 1.00 0.00 C ATOM 155 O CYS A 9 -0.286 -6.566 4.009 1.00 0.00 O ATOM 156 CB CYS A 9 -1.394 -4.294 1.587 1.00 0.00 C ATOM 157 SG CYS A 9 -0.088 -4.988 0.544 1.00 0.00 S ATOM 0 H CYS A 9 0.761 -4.140 3.435 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.190 -4.231 3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.355 -4.667 1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.404 -3.212 1.455 1.00 0.00 H new ATOM 162 N ASP A 10 -2.152 -6.791 2.804 1.00 0.00 N ATOM 163 CA ASP A 10 -2.330 -8.207 2.971 1.00 0.00 C ATOM 164 C ASP A 10 -2.832 -8.723 1.624 1.00 0.00 C ATOM 165 O ASP A 10 -2.751 -7.998 0.622 1.00 0.00 O ATOM 166 CB ASP A 10 -3.389 -8.419 4.091 1.00 0.00 C ATOM 167 CG ASP A 10 -3.741 -9.854 4.397 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.937 -10.566 5.014 1.00 0.00 O ATOM 169 OD2 ASP A 10 -4.844 -10.290 4.002 1.00 0.00 O ATOM 0 H ASP A 10 -2.868 -6.371 2.211 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.419 -8.733 3.257 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.023 -7.951 5.005 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.301 -7.893 3.807 1.00 0.00 H new ATOM 174 N SER A 11 -3.332 -9.914 1.572 1.00 0.00 N ATOM 175 CA SER A 11 -3.894 -10.433 0.374 1.00 0.00 C ATOM 176 C SER A 11 -5.293 -9.846 0.211 1.00 0.00 C ATOM 177 O SER A 11 -5.699 -9.464 -0.890 1.00 0.00 O ATOM 178 CB SER A 11 -3.905 -11.962 0.430 1.00 0.00 C ATOM 179 OG SER A 11 -4.451 -12.424 1.667 1.00 0.00 O ATOM 0 H SER A 11 -3.361 -10.555 2.365 1.00 0.00 H new ATOM 0 HA SER A 11 -3.299 -10.152 -0.495 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.491 -12.356 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.890 -12.341 0.312 1.00 0.00 H new ATOM 0 HG SER A 11 -4.449 -13.404 1.680 1.00 0.00 H new ATOM 185 N GLU A 12 -5.991 -9.706 1.327 1.00 0.00 N ATOM 186 CA GLU A 12 -7.312 -9.136 1.330 1.00 0.00 C ATOM 187 C GLU A 12 -7.255 -7.617 1.435 1.00 0.00 C ATOM 188 O GLU A 12 -7.898 -6.908 0.662 1.00 0.00 O ATOM 189 CB GLU A 12 -8.150 -9.719 2.451 1.00 0.00 C ATOM 190 CG GLU A 12 -8.403 -11.202 2.317 1.00 0.00 C ATOM 191 CD GLU A 12 -9.088 -11.541 1.027 1.00 0.00 C ATOM 192 OE1 GLU A 12 -10.328 -11.371 0.923 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.423 -12.001 0.101 1.00 0.00 O ATOM 0 H GLU A 12 -5.652 -9.985 2.248 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.786 -9.390 0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.651 -9.530 3.401 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.107 -9.198 2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.456 -11.738 2.376 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.015 -11.542 3.153 1.00 0.00 H new ATOM 200 N ARG A 13 -6.502 -7.112 2.395 1.00 0.00 N ATOM 201 CA ARG A 13 -6.332 -5.668 2.524 1.00 0.00 C ATOM 202 C ARG A 13 -5.356 -5.212 1.476 1.00 0.00 C ATOM 203 O ARG A 13 -4.194 -5.545 1.531 1.00 0.00 O ATOM 204 CB ARG A 13 -5.768 -5.302 3.891 1.00 0.00 C ATOM 205 CG ARG A 13 -6.642 -5.614 5.084 1.00 0.00 C ATOM 206 CD ARG A 13 -7.865 -4.729 5.185 1.00 0.00 C ATOM 207 NE ARG A 13 -8.938 -5.138 4.280 1.00 0.00 N ATOM 208 CZ ARG A 13 -10.087 -4.468 4.120 1.00 0.00 C ATOM 209 NH1 ARG A 13 -10.279 -3.295 4.737 1.00 0.00 N ATOM 210 NH2 ARG A 13 -11.051 -4.979 3.363 1.00 0.00 N ATOM 0 H ARG A 13 -6.003 -7.667 3.090 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.304 -5.189 2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.818 -5.821 4.019 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.551 -4.234 3.896 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.960 -6.655 5.029 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.051 -5.509 5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.235 -4.745 6.210 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.582 -3.700 4.964 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.803 -5.989 3.735 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.548 -2.907 5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.156 -2.790 4.611 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.916 -5.880 2.905 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.927 -4.470 3.240 1.00 0.00 H new ATOM 224 N LYS A 14 -5.822 -4.497 0.526 1.00 0.00 N ATOM 225 CA LYS A 14 -4.955 -4.022 -0.532 1.00 0.00 C ATOM 226 C LYS A 14 -4.668 -2.538 -0.412 1.00 0.00 C ATOM 227 O LYS A 14 -5.507 -1.769 0.087 1.00 0.00 O ATOM 228 CB LYS A 14 -5.495 -4.379 -1.914 1.00 0.00 C ATOM 229 CG LYS A 14 -6.861 -3.817 -2.235 1.00 0.00 C ATOM 230 CD LYS A 14 -7.254 -4.201 -3.637 1.00 0.00 C ATOM 231 CE LYS A 14 -8.591 -3.627 -4.026 1.00 0.00 C ATOM 232 NZ LYS A 14 -8.932 -3.968 -5.413 1.00 0.00 N ATOM 0 H LYS A 14 -6.799 -4.216 0.440 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.004 -4.541 -0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.789 -4.026 -2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.537 -5.465 -2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.596 -4.196 -1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.851 -2.732 -2.135 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.493 -3.852 -4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.288 -5.287 -3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.362 -4.007 -3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.572 -2.543 -3.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.858 -3.560 -5.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.208 -3.584 -6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.972 -5.002 -5.516 1.00 0.00 H new ATOM 246 N CYS A 15 -3.493 -2.137 -0.862 1.00 0.00 N ATOM 247 CA CYS A 15 -3.101 -0.736 -0.849 1.00 0.00 C ATOM 248 C CYS A 15 -3.906 0.034 -1.885 1.00 0.00 C ATOM 249 O CYS A 15 -4.460 -0.565 -2.821 1.00 0.00 O ATOM 250 CB CYS A 15 -1.607 -0.588 -1.114 1.00 0.00 C ATOM 251 SG CYS A 15 -0.542 -1.513 0.042 1.00 0.00 S ATOM 0 H CYS A 15 -2.787 -2.766 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.308 -0.325 0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.396 -0.922 -2.130 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.344 0.469 -1.065 1.00 0.00 H new ATOM 256 N CYS A 16 -3.963 1.338 -1.730 1.00 0.00 N ATOM 257 CA CYS A 16 -4.776 2.172 -2.593 1.00 0.00 C ATOM 258 C CYS A 16 -4.131 2.324 -3.978 1.00 0.00 C ATOM 259 O CYS A 16 -3.009 1.846 -4.220 1.00 0.00 O ATOM 260 CB CYS A 16 -4.963 3.548 -1.958 1.00 0.00 C ATOM 261 SG CYS A 16 -6.498 4.403 -2.475 1.00 0.00 S ATOM 0 H CYS A 16 -3.453 1.849 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.747 1.692 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.967 3.439 -0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.107 4.174 -2.212 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.571 5.559 -1.884 1.00 0.00 H new ATOM 266 N LYS A 17 -4.843 2.976 -4.873 1.00 0.00 N ATOM 267 CA LYS A 17 -4.372 3.221 -6.212 1.00 0.00 C ATOM 268 C LYS A 17 -3.203 4.199 -6.169 1.00 0.00 C ATOM 269 O LYS A 17 -3.305 5.277 -5.577 1.00 0.00 O ATOM 270 CB LYS A 17 -5.514 3.775 -7.064 1.00 0.00 C ATOM 271 CG LYS A 17 -5.165 3.977 -8.523 1.00 0.00 C ATOM 272 CD LYS A 17 -6.372 4.444 -9.310 1.00 0.00 C ATOM 273 CE LYS A 17 -6.044 4.593 -10.779 1.00 0.00 C ATOM 274 NZ LYS A 17 -5.048 5.658 -11.034 1.00 0.00 N ATOM 0 H LYS A 17 -5.772 3.352 -4.686 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.028 2.289 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.364 3.095 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.835 4.729 -6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.363 4.710 -8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.791 3.044 -8.944 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.187 3.731 -9.187 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.721 5.398 -8.914 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.663 3.646 -11.161 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.957 4.815 -11.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.984 5.835 -12.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.341 6.530 -10.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.119 5.358 -10.676 1.00 0.00 H new ATOM 288 N GLY A 18 -2.105 3.809 -6.766 1.00 0.00 N ATOM 289 CA GLY A 18 -0.910 4.624 -6.751 1.00 0.00 C ATOM 290 C GLY A 18 0.013 4.185 -5.644 1.00 0.00 C ATOM 291 O GLY A 18 0.978 4.870 -5.292 1.00 0.00 O ATOM 0 H GLY A 18 -2.011 2.928 -7.272 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.399 4.548 -7.711 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.179 5.672 -6.615 1.00 0.00 H new ATOM 295 N MET A 19 -0.316 3.059 -5.063 1.00 0.00 N ATOM 296 CA MET A 19 0.477 2.461 -4.030 1.00 0.00 C ATOM 297 C MET A 19 0.880 1.081 -4.446 1.00 0.00 C ATOM 298 O MET A 19 0.230 0.462 -5.305 1.00 0.00 O ATOM 299 CB MET A 19 -0.292 2.371 -2.707 1.00 0.00 C ATOM 300 CG MET A 19 -0.624 3.693 -2.065 1.00 0.00 C ATOM 301 SD MET A 19 -1.612 3.495 -0.574 1.00 0.00 S ATOM 302 CE MET A 19 -1.812 5.207 -0.084 1.00 0.00 C ATOM 0 H MET A 19 -1.154 2.528 -5.300 1.00 0.00 H new ATOM 0 HA MET A 19 1.354 3.090 -3.878 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.220 1.827 -2.881 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.296 1.781 -2.003 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.299 4.218 -1.820 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.165 4.315 -2.778 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.584 5.278 0.682 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.870 5.584 0.314 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.104 5.802 -0.950 1.00 0.00 H new ATOM 312 N VAL A 20 1.909 0.595 -3.834 1.00 0.00 N ATOM 313 CA VAL A 20 2.406 -0.728 -4.067 1.00 0.00 C ATOM 314 C VAL A 20 2.021 -1.572 -2.871 1.00 0.00 C ATOM 315 O VAL A 20 2.315 -1.191 -1.718 1.00 0.00 O ATOM 316 CB VAL A 20 3.959 -0.722 -4.205 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.506 -2.126 -4.438 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.404 0.214 -5.323 1.00 0.00 C ATOM 0 H VAL A 20 2.444 1.117 -3.140 1.00 0.00 H new ATOM 0 HA VAL A 20 1.984 -1.123 -4.991 1.00 0.00 H new ATOM 0 HB VAL A 20 4.367 -0.355 -3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.591 -2.083 -4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.238 -2.765 -3.597 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.081 -2.535 -5.355 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.491 0.200 -5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.971 -0.115 -6.267 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.069 1.228 -5.104 1.00 0.00 H new ATOM 328 N CYS A 21 1.313 -2.665 -3.125 1.00 0.00 N ATOM 329 CA CYS A 21 0.912 -3.573 -2.073 1.00 0.00 C ATOM 330 C CYS A 21 2.116 -4.385 -1.693 1.00 0.00 C ATOM 331 O CYS A 21 2.580 -5.257 -2.449 1.00 0.00 O ATOM 332 CB CYS A 21 -0.256 -4.474 -2.517 1.00 0.00 C ATOM 333 SG CYS A 21 -1.036 -5.496 -1.189 1.00 0.00 S ATOM 0 H CYS A 21 1.006 -2.940 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 21 0.550 -3.011 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.026 -3.845 -2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.103 -5.142 -3.300 1.00 0.00 H new ATOM 338 N ARG A 22 2.637 -4.084 -0.547 1.00 0.00 N ATOM 339 CA ARG A 22 3.840 -4.645 -0.100 1.00 0.00 C ATOM 340 C ARG A 22 3.722 -4.884 1.420 1.00 0.00 C ATOM 341 O ARG A 22 2.594 -4.738 2.015 1.00 0.00 O ATOM 342 CB ARG A 22 4.931 -3.620 -0.454 1.00 0.00 C ATOM 343 CG ARG A 22 6.349 -4.120 -0.449 1.00 0.00 C ATOM 344 CD ARG A 22 7.242 -3.097 -1.097 1.00 0.00 C ATOM 345 NE ARG A 22 8.637 -3.522 -1.153 1.00 0.00 N ATOM 346 CZ ARG A 22 9.592 -2.947 -1.892 1.00 0.00 C ATOM 347 NH1 ARG A 22 9.296 -1.971 -2.751 1.00 0.00 N ATOM 348 NH2 ARG A 22 10.835 -3.386 -1.800 1.00 0.00 N ATOM 0 H ARG A 22 2.217 -3.425 0.108 1.00 0.00 H new ATOM 0 HA ARG A 22 4.078 -5.605 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.714 -3.219 -1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.860 -2.790 0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.676 -4.309 0.573 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.414 -5.067 -0.985 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.886 -2.898 -2.108 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.174 -2.160 -0.545 1.00 0.00 H new ATOM 0 HE ARG A 22 8.906 -4.323 -0.582 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.332 -1.654 -2.851 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.034 -1.541 -3.308 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.058 -4.156 -1.170 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.571 -2.955 -2.359 1.00 0.00 H new ATOM 362 N LEU A 23 4.859 -5.229 2.055 1.00 0.00 N ATOM 363 CA LEU A 23 4.962 -5.446 3.507 1.00 0.00 C ATOM 364 C LEU A 23 4.466 -4.220 4.272 1.00 0.00 C ATOM 365 O LEU A 23 4.200 -4.284 5.469 1.00 0.00 O ATOM 366 CB LEU A 23 6.415 -5.795 3.942 1.00 0.00 C ATOM 367 CG LEU A 23 7.037 -7.126 3.436 1.00 0.00 C ATOM 368 CD1 LEU A 23 6.134 -8.312 3.720 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.426 -7.067 1.963 1.00 0.00 C ATOM 0 H LEU A 23 5.743 -5.366 1.565 1.00 0.00 H new ATOM 0 HA LEU A 23 4.328 -6.299 3.750 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.063 -4.981 3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.441 -5.809 5.032 1.00 0.00 H new ATOM 0 HG LEU A 23 7.959 -7.268 4.000 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.604 -9.224 3.351 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.972 -8.397 4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.177 -8.169 3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.855 -8.022 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.541 -6.861 1.361 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.160 -6.276 1.812 1.00 0.00 H new ATOM 381 N TRP A 24 4.404 -3.110 3.568 1.00 0.00 N ATOM 382 CA TRP A 24 3.805 -1.909 4.021 1.00 0.00 C ATOM 383 C TRP A 24 3.218 -1.244 2.778 1.00 0.00 C ATOM 384 O TRP A 24 3.648 -1.577 1.664 1.00 0.00 O ATOM 385 CB TRP A 24 4.816 -0.993 4.738 1.00 0.00 C ATOM 386 CG TRP A 24 5.804 -0.316 3.841 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.739 0.966 3.432 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.978 -0.880 3.241 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.814 1.263 2.618 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.584 0.136 2.481 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.574 -2.140 3.276 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.755 -0.074 1.760 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.734 -2.348 2.561 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.311 -1.321 1.814 1.00 0.00 C ATOM 0 H TRP A 24 4.791 -3.035 2.627 1.00 0.00 H new ATOM 0 HA TRP A 24 3.033 -2.111 4.764 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.265 -0.230 5.288 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.362 -1.585 5.473 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.958 1.662 3.702 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.004 2.169 2.190 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.134 -2.940 3.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.207 0.717 1.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.203 -3.321 2.579 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.220 -1.516 1.265 1.00 0.00 H new ATOM 405 N CYS A 25 2.251 -0.376 2.922 1.00 0.00 N ATOM 406 CA CYS A 25 1.701 0.287 1.761 1.00 0.00 C ATOM 407 C CYS A 25 2.545 1.454 1.371 1.00 0.00 C ATOM 408 O CYS A 25 2.669 2.441 2.114 1.00 0.00 O ATOM 409 CB CYS A 25 0.248 0.690 1.945 1.00 0.00 C ATOM 410 SG CYS A 25 -0.903 -0.710 1.874 1.00 0.00 S ATOM 0 H CYS A 25 1.832 -0.112 3.814 1.00 0.00 H new ATOM 0 HA CYS A 25 1.714 -0.437 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.137 1.193 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.022 1.412 1.174 1.00 0.00 H new ATOM 415 N LYS A 26 3.143 1.353 0.224 1.00 0.00 N ATOM 416 CA LYS A 26 4.015 2.373 -0.214 1.00 0.00 C ATOM 417 C LYS A 26 3.421 3.119 -1.366 1.00 0.00 C ATOM 418 O LYS A 26 3.129 2.529 -2.397 1.00 0.00 O ATOM 419 CB LYS A 26 5.390 1.811 -0.573 1.00 0.00 C ATOM 420 CG LYS A 26 6.366 2.886 -1.001 1.00 0.00 C ATOM 421 CD LYS A 26 7.768 2.356 -1.173 1.00 0.00 C ATOM 422 CE LYS A 26 8.717 3.483 -1.527 1.00 0.00 C ATOM 423 NZ LYS A 26 10.109 3.032 -1.593 1.00 0.00 N ATOM 0 H LYS A 26 3.036 0.569 -0.420 1.00 0.00 H new ATOM 0 HA LYS A 26 4.151 3.074 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.796 1.278 0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.282 1.083 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.029 3.326 -1.940 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.371 3.684 -0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.096 1.871 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.784 1.598 -1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.429 3.910 -2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.629 4.277 -0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.723 3.835 -1.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.394 2.648 -0.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.200 2.293 -2.319 1.00 0.00 H new ATOM 437 N LYS A 27 3.197 4.394 -1.177 1.00 0.00 N ATOM 438 CA LYS A 27 2.727 5.231 -2.253 1.00 0.00 C ATOM 439 C LYS A 27 3.908 5.632 -3.106 1.00 0.00 C ATOM 440 O LYS A 27 5.048 5.657 -2.615 1.00 0.00 O ATOM 441 CB LYS A 27 1.945 6.457 -1.738 1.00 0.00 C ATOM 442 CG LYS A 27 2.680 7.302 -0.720 1.00 0.00 C ATOM 443 CD LYS A 27 1.856 8.505 -0.294 1.00 0.00 C ATOM 444 CE LYS A 27 2.543 9.302 0.814 1.00 0.00 C ATOM 445 NZ LYS A 27 3.877 9.809 0.415 1.00 0.00 N ATOM 0 H LYS A 27 3.332 4.876 -0.288 1.00 0.00 H new ATOM 0 HA LYS A 27 2.020 4.666 -2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.683 7.086 -2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.010 6.113 -1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.918 6.695 0.154 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.627 7.639 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.686 9.152 -1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.878 8.171 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.910 10.143 1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.648 8.671 1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.252 10.425 1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.524 9.008 0.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.792 10.351 -0.469 1.00 0.00 H new