USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 161 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 Set 1.1: A 16 THR OG1 : rot 180:sc= 0.078 USER MOD Set 1.2: A 19 CYS SG : rot -140:sc= -3.03! USER MOD Set 2.1: A 13 LYS NZ :NH3+ -116:sc= 1.21 (180deg=0) USER MOD Set 2.2: A 15 TYR OH : rot 130:sc= 1.09 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0407 USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 1.21 (180deg=0.202) USER MOD Single : A 20 SER OG : rot 52:sc= 0.445 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.674 2.202 -6.224 1.00 0.00 N ATOM 72 CA GLU A 7 -5.707 0.935 -6.958 1.00 0.00 C ATOM 73 C GLU A 7 -5.251 -0.253 -6.110 1.00 0.00 C ATOM 74 O GLU A 7 -5.069 -0.146 -4.899 1.00 0.00 O ATOM 75 CB GLU A 7 -4.855 1.036 -8.224 1.00 0.00 C ATOM 76 CG GLU A 7 -3.400 1.390 -7.966 1.00 0.00 C ATOM 77 CD GLU A 7 -2.583 1.403 -9.239 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.517 0.350 -9.911 1.00 0.00 O ATOM 79 OE2 GLU A 7 -2.020 2.465 -9.574 1.00 0.00 O ATOM 0 HA GLU A 7 -6.747 0.752 -7.228 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.898 0.085 -8.755 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.290 1.788 -8.882 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.344 2.369 -7.490 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.971 0.671 -7.268 1.00 0.00 H new ATOM 86 N THR A 8 -5.097 -1.389 -6.772 1.00 0.00 N ATOM 87 CA THR A 8 -4.690 -2.633 -6.130 1.00 0.00 C ATOM 88 C THR A 8 -3.190 -2.679 -5.826 1.00 0.00 C ATOM 89 O THR A 8 -2.385 -2.056 -6.511 1.00 0.00 O ATOM 90 CB THR A 8 -5.062 -3.835 -7.013 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.722 -3.557 -8.378 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.548 -4.147 -6.906 1.00 0.00 C ATOM 0 H THR A 8 -5.251 -1.476 -7.776 1.00 0.00 H new ATOM 0 HA THR A 8 -5.223 -2.681 -5.181 1.00 0.00 H new ATOM 0 HB THR A 8 -4.502 -4.704 -6.667 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.959 -4.326 -8.937 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.787 -5.001 -7.540 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.797 -4.382 -5.871 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.126 -3.282 -7.231 1.00 0.00 H new ATOM 100 N CYS A 9 -2.829 -3.432 -4.793 1.00 0.00 N ATOM 101 CA CYS A 9 -1.437 -3.577 -4.385 1.00 0.00 C ATOM 102 C CYS A 9 -1.224 -4.935 -3.724 1.00 0.00 C ATOM 103 O CYS A 9 -1.377 -5.077 -2.512 1.00 0.00 O ATOM 104 CB CYS A 9 -1.060 -2.457 -3.419 1.00 0.00 C ATOM 105 SG CYS A 9 0.693 -2.417 -2.927 1.00 0.00 S ATOM 0 H CYS A 9 -3.489 -3.956 -4.218 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.800 -3.513 -5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.314 -1.502 -3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.671 -2.552 -2.521 1.00 0.00 H new ATOM 110 N PHE A 10 -0.896 -5.939 -4.527 1.00 0.00 N ATOM 111 CA PHE A 10 -0.689 -7.294 -4.029 1.00 0.00 C ATOM 112 C PHE A 10 0.691 -7.468 -3.384 1.00 0.00 C ATOM 113 O PHE A 10 1.423 -8.411 -3.714 1.00 0.00 O ATOM 114 CB PHE A 10 -0.861 -8.298 -5.171 1.00 0.00 C ATOM 115 CG PHE A 10 -2.279 -8.444 -5.661 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.965 -7.364 -6.197 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.921 -9.670 -5.590 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.263 -7.504 -6.648 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.220 -9.816 -6.041 1.00 0.00 C ATOM 120 CZ PHE A 10 -4.891 -8.732 -6.571 1.00 0.00 C ATOM 0 H PHE A 10 -0.767 -5.839 -5.534 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.436 -7.479 -3.257 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.230 -7.992 -6.006 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.501 -9.272 -4.840 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.478 -6.402 -6.262 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.401 -10.522 -5.177 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.786 -6.654 -7.060 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.709 -10.777 -5.979 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.905 -8.844 -6.925 1.00 0.00 H new ATOM 130 N LYS A 11 1.039 -6.567 -2.463 1.00 0.00 N ATOM 131 CA LYS A 11 2.322 -6.621 -1.766 1.00 0.00 C ATOM 132 C LYS A 11 2.447 -5.448 -0.794 1.00 0.00 C ATOM 133 O LYS A 11 1.651 -5.321 0.130 1.00 0.00 O ATOM 134 CB LYS A 11 3.483 -6.614 -2.770 1.00 0.00 C ATOM 135 CG LYS A 11 4.634 -7.520 -2.362 1.00 0.00 C ATOM 136 CD LYS A 11 5.516 -7.876 -3.550 1.00 0.00 C ATOM 137 CE LYS A 11 4.711 -8.520 -4.675 1.00 0.00 C ATOM 138 NZ LYS A 11 3.892 -9.671 -4.195 1.00 0.00 N ATOM 0 H LYS A 11 0.445 -5.787 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 11 2.368 -7.550 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.112 -6.926 -3.746 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.853 -5.595 -2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.234 -7.025 -1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.239 -8.432 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.007 -6.977 -3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.303 -8.558 -3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.057 -7.773 -5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.390 -8.861 -5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.852 -10.401 -4.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.324 -10.071 -3.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.929 -9.345 -3.978 1.00 0.00 H new ATOM 152 N PHE A 12 3.446 -4.599 -1.019 1.00 0.00 N ATOM 153 CA PHE A 12 3.688 -3.427 -0.182 1.00 0.00 C ATOM 154 C PHE A 12 4.359 -2.335 -1.012 1.00 0.00 C ATOM 155 O PHE A 12 5.357 -1.745 -0.612 1.00 0.00 O ATOM 156 CB PHE A 12 4.544 -3.801 1.042 1.00 0.00 C ATOM 157 CG PHE A 12 5.713 -4.704 0.735 1.00 0.00 C ATOM 158 CD1 PHE A 12 6.761 -4.272 -0.062 1.00 0.00 C ATOM 159 CD2 PHE A 12 5.761 -5.988 1.255 1.00 0.00 C ATOM 160 CE1 PHE A 12 7.831 -5.101 -0.337 1.00 0.00 C ATOM 161 CE2 PHE A 12 6.829 -6.822 0.983 1.00 0.00 C ATOM 162 CZ PHE A 12 7.865 -6.379 0.185 1.00 0.00 C ATOM 0 H PHE A 12 4.110 -4.704 -1.786 1.00 0.00 H new ATOM 0 HA PHE A 12 2.735 -3.048 0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.919 -2.886 1.501 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.907 -4.290 1.779 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.741 -3.274 -0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.954 -6.341 1.880 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.640 -4.750 -0.960 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.853 -7.820 1.395 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.699 -7.030 -0.030 1.00 0.00 H new ATOM 172 N LYS A 13 3.816 -2.093 -2.200 1.00 0.00 N ATOM 173 CA LYS A 13 4.385 -1.106 -3.109 1.00 0.00 C ATOM 174 C LYS A 13 3.819 0.297 -2.895 1.00 0.00 C ATOM 175 O LYS A 13 4.492 1.287 -3.181 1.00 0.00 O ATOM 176 CB LYS A 13 4.196 -1.560 -4.564 1.00 0.00 C ATOM 177 CG LYS A 13 4.755 -0.596 -5.608 1.00 0.00 C ATOM 178 CD LYS A 13 6.207 -0.221 -5.334 1.00 0.00 C ATOM 179 CE LYS A 13 7.134 -1.425 -5.376 1.00 0.00 C ATOM 180 NZ LYS A 13 8.530 -1.059 -5.008 1.00 0.00 N ATOM 0 H LYS A 13 2.985 -2.566 -2.555 1.00 0.00 H new ATOM 0 HA LYS A 13 5.450 -1.040 -2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.674 -2.531 -4.693 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.132 -1.701 -4.752 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.680 -1.051 -6.596 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.146 0.308 -5.627 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.535 0.513 -6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.278 0.255 -4.356 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.767 -2.191 -4.693 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.123 -1.858 -6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.156 -1.215 -5.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.565 -0.057 -4.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.845 -1.649 -4.212 1.00 0.00 H new ATOM 194 N CYS A 14 2.605 0.397 -2.393 1.00 0.00 N ATOM 195 CA CYS A 14 2.006 1.706 -2.168 1.00 0.00 C ATOM 196 C CYS A 14 2.421 2.268 -0.817 1.00 0.00 C ATOM 197 O CYS A 14 1.620 2.367 0.110 1.00 0.00 O ATOM 198 CB CYS A 14 0.482 1.644 -2.273 1.00 0.00 C ATOM 199 SG CYS A 14 -0.143 1.609 -3.982 1.00 0.00 S ATOM 0 H CYS A 14 2.018 -0.396 -2.135 1.00 0.00 H new ATOM 0 HA CYS A 14 2.373 2.374 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.128 0.756 -1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.058 2.507 -1.760 1.00 0.00 H new ATOM 204 N TYR A 15 3.688 2.648 -0.735 1.00 0.00 N ATOM 205 CA TYR A 15 4.250 3.234 0.472 1.00 0.00 C ATOM 206 C TYR A 15 4.383 4.745 0.286 1.00 0.00 C ATOM 207 O TYR A 15 5.223 5.400 0.903 1.00 0.00 O ATOM 208 CB TYR A 15 5.607 2.594 0.801 1.00 0.00 C ATOM 209 CG TYR A 15 6.466 2.282 -0.411 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.844 3.275 -1.310 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.895 0.983 -0.656 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.622 2.979 -2.415 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.673 0.681 -1.756 1.00 0.00 C ATOM 214 CZ TYR A 15 8.034 1.682 -2.632 1.00 0.00 C ATOM 215 OH TYR A 15 8.809 1.381 -3.734 1.00 0.00 O ATOM 0 H TYR A 15 4.354 2.559 -1.502 1.00 0.00 H new ATOM 0 HA TYR A 15 3.584 3.041 1.313 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.160 3.263 1.460 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.435 1.672 1.356 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.525 4.293 -1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.615 0.195 0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.905 3.761 -3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.997 -0.335 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 15 9.592 0.863 -3.452 1.00 0.00 H new ATOM 225 N THR A 16 3.536 5.270 -0.587 1.00 0.00 N ATOM 226 CA THR A 16 3.499 6.686 -0.911 1.00 0.00 C ATOM 227 C THR A 16 3.003 7.498 0.287 1.00 0.00 C ATOM 228 O THR A 16 2.167 7.019 1.051 1.00 0.00 O ATOM 229 CB THR A 16 2.551 6.910 -2.107 1.00 0.00 C ATOM 230 OG1 THR A 16 2.407 5.682 -2.838 1.00 0.00 O ATOM 231 CG2 THR A 16 3.075 7.992 -3.041 1.00 0.00 C ATOM 0 H THR A 16 2.847 4.716 -1.096 1.00 0.00 H new ATOM 0 HA THR A 16 4.506 7.015 -1.165 1.00 0.00 H new ATOM 0 HB THR A 16 1.586 7.235 -1.717 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.804 5.822 -3.597 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.382 8.123 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.168 8.931 -2.495 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.052 7.699 -3.426 1.00 0.00 H new ATOM 239 N PRO A 17 3.508 8.731 0.482 1.00 0.00 N ATOM 240 CA PRO A 17 3.086 9.578 1.600 1.00 0.00 C ATOM 241 C PRO A 17 1.565 9.734 1.647 1.00 0.00 C ATOM 242 O PRO A 17 0.944 10.134 0.662 1.00 0.00 O ATOM 243 CB PRO A 17 3.753 10.924 1.304 1.00 0.00 C ATOM 244 CG PRO A 17 4.930 10.584 0.459 1.00 0.00 C ATOM 245 CD PRO A 17 4.521 9.391 -0.360 1.00 0.00 C ATOM 0 HA PRO A 17 3.368 9.158 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.072 11.597 0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.057 11.426 2.223 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.205 11.422 -0.182 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.800 10.355 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.110 9.688 -1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.366 8.733 -0.562 1.00 0.00 H new ATOM 253 N ARG A 18 0.984 9.393 2.799 1.00 0.00 N ATOM 254 CA ARG A 18 -0.460 9.456 3.012 1.00 0.00 C ATOM 255 C ARG A 18 -1.163 8.393 2.155 1.00 0.00 C ATOM 256 O ARG A 18 -2.257 8.609 1.638 1.00 0.00 O ATOM 257 CB ARG A 18 -0.983 10.870 2.711 1.00 0.00 C ATOM 258 CG ARG A 18 -2.407 11.142 3.189 1.00 0.00 C ATOM 259 CD ARG A 18 -2.850 12.558 2.850 1.00 0.00 C ATOM 260 NE ARG A 18 -1.994 13.570 3.477 1.00 0.00 N ATOM 261 CZ ARG A 18 -2.211 14.885 3.395 1.00 0.00 C ATOM 262 NH1 ARG A 18 -3.269 15.346 2.734 1.00 0.00 N ATOM 263 NH2 ARG A 18 -1.374 15.736 3.981 1.00 0.00 N ATOM 0 H ARG A 18 1.505 9.065 3.612 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.681 9.242 4.058 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.315 11.596 3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.938 11.037 1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.089 10.427 2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.465 10.990 4.267 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.836 12.692 1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.880 12.703 3.176 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.184 13.250 4.008 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.916 14.695 2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.434 16.351 2.672 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.565 15.384 4.494 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.541 16.740 3.918 1.00 0.00 H new ATOM 277 N CYS A 19 -0.506 7.242 2.026 1.00 0.00 N ATOM 278 CA CYS A 19 -1.018 6.113 1.264 1.00 0.00 C ATOM 279 C CYS A 19 -0.475 4.820 1.857 1.00 0.00 C ATOM 280 O CYS A 19 0.693 4.751 2.242 1.00 0.00 O ATOM 281 CB CYS A 19 -0.609 6.219 -0.207 1.00 0.00 C ATOM 282 SG CYS A 19 -0.772 4.653 -1.135 1.00 0.00 S ATOM 0 H CYS A 19 0.404 7.069 2.452 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.107 6.118 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.220 6.982 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.426 6.557 -0.263 1.00 0.00 H new ATOM 0 HG CYS A 19 0.240 4.519 -1.940 1.00 0.00 H new ATOM 287 N SER A 20 -1.315 3.806 1.951 1.00 0.00 N ATOM 288 CA SER A 20 -0.898 2.541 2.514 1.00 0.00 C ATOM 289 C SER A 20 -1.269 1.373 1.616 1.00 0.00 C ATOM 290 O SER A 20 -2.401 1.252 1.147 1.00 0.00 O ATOM 291 CB SER A 20 -1.520 2.348 3.893 1.00 0.00 C ATOM 292 OG SER A 20 -2.410 3.409 4.207 1.00 0.00 O ATOM 0 H SER A 20 -2.287 3.836 1.645 1.00 0.00 H new ATOM 0 HA SER A 20 0.188 2.565 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.056 1.399 3.924 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.733 2.295 4.646 1.00 0.00 H new ATOM 0 HG SER A 20 -3.053 3.523 3.477 1.00 0.00 H new ATOM 298 N CYS A 21 -0.310 0.494 1.404 1.00 0.00 N ATOM 299 CA CYS A 21 -0.539 -0.684 0.598 1.00 0.00 C ATOM 300 C CYS A 21 -1.059 -1.800 1.490 1.00 0.00 C ATOM 301 O CYS A 21 -0.293 -2.609 2.014 1.00 0.00 O ATOM 302 CB CYS A 21 0.731 -1.115 -0.152 1.00 0.00 C ATOM 303 SG CYS A 21 0.609 -2.759 -0.931 1.00 0.00 S ATOM 0 H CYS A 21 0.635 0.575 1.780 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.284 -0.453 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.955 -0.376 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.570 -1.115 0.544 1.00 0.00 H new ATOM 308 N SER A 22 -2.369 -1.838 1.653 1.00 0.00 N ATOM 309 CA SER A 22 -3.005 -2.849 2.459 1.00 0.00 C ATOM 310 C SER A 22 -3.369 -3.980 1.534 1.00 0.00 C ATOM 311 O SER A 22 -4.468 -3.996 0.978 1.00 0.00 O ATOM 312 CB SER A 22 -4.246 -2.284 3.159 1.00 0.00 C ATOM 313 OG SER A 22 -4.829 -3.237 4.030 1.00 0.00 O ATOM 0 H SER A 22 -3.014 -1.170 1.230 1.00 0.00 H new ATOM 0 HA SER A 22 -2.336 -3.199 3.245 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.973 -1.393 3.724 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.978 -1.976 2.412 1.00 0.00 H new ATOM 0 HG SER A 22 -5.617 -2.846 4.462 1.00 0.00 H new ATOM 319 N TYR A 23 -2.411 -4.875 1.318 1.00 0.00 N ATOM 320 CA TYR A 23 -2.582 -5.986 0.400 1.00 0.00 C ATOM 321 C TYR A 23 -3.978 -6.593 0.508 1.00 0.00 C ATOM 322 O TYR A 23 -4.474 -6.896 1.596 1.00 0.00 O ATOM 323 CB TYR A 23 -1.488 -7.049 0.610 1.00 0.00 C ATOM 324 CG TYR A 23 -1.725 -8.002 1.761 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.472 -9.162 1.579 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.194 -7.752 3.019 1.00 0.00 C ATOM 327 CE1 TYR A 23 -2.685 -10.042 2.623 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.402 -8.629 4.067 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.148 -9.771 3.863 1.00 0.00 C ATOM 330 OH TYR A 23 -2.358 -10.645 4.904 1.00 0.00 O ATOM 0 H TYR A 23 -1.499 -4.848 1.774 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.478 -5.597 -0.613 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.388 -7.630 -0.307 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.537 -6.541 0.770 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.891 -9.378 0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.609 -6.859 3.181 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.269 -10.937 2.468 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.983 -8.421 5.040 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.912 -10.308 5.709 1.00 0.00 H new ATOM 340 N PRO A 24 -4.635 -6.735 -0.639 1.00 0.00 N ATOM 341 CA PRO A 24 -4.065 -6.379 -1.924 1.00 0.00 C ATOM 342 C PRO A 24 -4.602 -5.060 -2.515 1.00 0.00 C ATOM 343 O PRO A 24 -4.913 -5.012 -3.708 1.00 0.00 O ATOM 344 CB PRO A 24 -4.540 -7.566 -2.754 1.00 0.00 C ATOM 345 CG PRO A 24 -5.901 -7.899 -2.201 1.00 0.00 C ATOM 346 CD PRO A 24 -5.974 -7.296 -0.811 1.00 0.00 C ATOM 0 HA PRO A 24 -2.990 -6.207 -1.881 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.594 -7.313 -3.813 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.858 -8.411 -2.663 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.686 -7.494 -2.839 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.048 -8.978 -2.161 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.747 -6.531 -0.741 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.200 -8.047 -0.054 1.00 0.00 H new ATOM 354 N VAL A 25 -4.717 -3.982 -1.718 1.00 0.00 N ATOM 355 CA VAL A 25 -5.234 -2.716 -2.253 1.00 0.00 C ATOM 356 C VAL A 25 -4.587 -1.504 -1.578 1.00 0.00 C ATOM 357 O VAL A 25 -4.361 -1.496 -0.371 1.00 0.00 O ATOM 358 CB VAL A 25 -6.770 -2.577 -2.076 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.335 -1.587 -3.081 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.493 -3.914 -2.186 1.00 0.00 C ATOM 0 H VAL A 25 -4.466 -3.963 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.986 -2.738 -3.314 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.940 -2.202 -1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.413 -1.502 -2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.872 -0.612 -2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.126 -1.936 -4.092 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.564 -3.760 -2.055 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.306 -4.349 -3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.126 -4.591 -1.414 1.00 0.00 H new ATOM 370 N CYS A 26 -4.323 -0.472 -2.365 1.00 0.00 N ATOM 371 CA CYS A 26 -3.745 0.758 -1.871 1.00 0.00 C ATOM 372 C CYS A 26 -4.846 1.674 -1.354 1.00 0.00 C ATOM 373 O CYS A 26 -5.779 1.991 -2.094 1.00 0.00 O ATOM 374 CB CYS A 26 -3.016 1.464 -3.006 1.00 0.00 C ATOM 375 SG CYS A 26 -1.794 0.438 -3.872 1.00 0.00 S ATOM 0 H CYS A 26 -4.506 -0.469 -3.368 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.050 0.526 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.752 1.818 -3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.514 2.345 -2.606 1.00 0.00 H new ATOM 380 N LYS A 27 -4.740 2.106 -0.110 1.00 0.00 N ATOM 381 CA LYS A 27 -5.728 2.989 0.474 1.00 0.00 C ATOM 382 C LYS A 27 -5.040 4.066 1.293 1.00 0.00 C ATOM 383 O LYS A 27 -5.631 5.144 1.464 1.00 0.00 O ATOM 384 CB LYS A 27 -6.698 2.202 1.357 1.00 0.00 C ATOM 385 CG LYS A 27 -7.609 1.258 0.585 1.00 0.00 C ATOM 386 CD LYS A 27 -8.365 1.989 -0.513 1.00 0.00 C ATOM 387 CE LYS A 27 -9.012 1.017 -1.484 1.00 0.00 C ATOM 388 NZ LYS A 27 -9.320 1.663 -2.789 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.901 3.819 1.741 1.00 0.00 O ATOM 0 H LYS A 27 -3.975 1.857 0.516 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.294 3.457 -0.331 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.126 1.625 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.313 2.904 1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.016 0.455 0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.318 0.794 1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.131 2.625 -0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.681 2.644 -1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.347 0.169 -1.646 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.930 0.624 -1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.761 0.968 -3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.974 2.457 -2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.441 2.016 -3.218 1.00 0.00 H new