USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 15 CYS SG : rot 180:sc= -4.04 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= -2.19 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.9! C(o=-15!,f=-18!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -4.2! C(o=-17!,f=-15!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0162 K(o=-0.016,f=-1.4!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 30 THR OG1 : rot 87:sc= 0.914 USER MOD Single : A 32 GLN : amide:sc= -4 K(o=-4,f=-5.4!) USER MOD Single : A 36 THR OG1 : rot 69:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.790 3.735 -9.724 1.00 0.00 N ATOM 118 CA LYS A 11 -6.424 3.465 -9.292 1.00 0.00 C ATOM 119 C LYS A 11 -5.877 4.621 -8.462 1.00 0.00 C ATOM 120 O LYS A 11 -4.795 5.148 -8.723 1.00 0.00 O ATOM 121 CB LYS A 11 -5.522 3.223 -10.505 1.00 0.00 C ATOM 122 CG LYS A 11 -6.153 2.335 -11.564 1.00 0.00 C ATOM 123 CD LYS A 11 -5.105 1.522 -12.306 1.00 0.00 C ATOM 124 CE LYS A 11 -5.662 0.184 -12.767 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.450 -0.884 -11.752 1.00 0.00 N ATOM 0 HA LYS A 11 -6.437 2.569 -8.671 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.265 4.183 -10.953 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.590 2.768 -10.169 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.872 1.663 -11.095 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.707 2.950 -12.273 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.749 2.086 -13.168 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.245 1.355 -11.657 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.728 0.285 -12.971 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.185 -0.105 -13.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.843 -1.780 -12.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.431 -0.998 -11.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.927 -0.621 -10.866 1.00 0.00 H new ATOM 139 N PRO A 12 -6.639 5.027 -7.435 1.00 0.00 N ATOM 140 CA PRO A 12 -6.249 6.124 -6.544 1.00 0.00 C ATOM 141 C PRO A 12 -5.071 5.754 -5.651 1.00 0.00 C ATOM 142 O PRO A 12 -4.258 6.607 -5.293 1.00 0.00 O ATOM 143 CB PRO A 12 -7.506 6.360 -5.702 1.00 0.00 C ATOM 144 CG PRO A 12 -8.225 5.056 -5.721 1.00 0.00 C ATOM 145 CD PRO A 12 -7.940 4.445 -7.065 1.00 0.00 C ATOM 0 HA PRO A 12 -5.919 7.003 -7.098 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.251 6.657 -4.685 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.120 7.157 -6.122 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.878 4.408 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.296 5.199 -5.576 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.893 3.357 -7.010 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.713 4.694 -7.792 1.00 0.00 H new ATOM 153 N TYR A 13 -4.983 4.478 -5.293 1.00 0.00 N ATOM 154 CA TYR A 13 -3.905 3.995 -4.439 1.00 0.00 C ATOM 155 C TYR A 13 -2.592 3.914 -5.212 1.00 0.00 C ATOM 156 O TYR A 13 -2.475 3.168 -6.185 1.00 0.00 O ATOM 157 CB TYR A 13 -4.256 2.623 -3.863 1.00 0.00 C ATOM 158 CG TYR A 13 -5.236 2.681 -2.714 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.228 3.653 -2.669 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.170 1.765 -1.671 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.125 3.711 -1.620 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.064 1.814 -0.619 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.040 2.789 -0.598 1.00 0.00 C ATOM 164 OH TYR A 13 -7.931 2.842 0.449 1.00 0.00 O ATOM 0 H TYR A 13 -5.646 3.759 -5.581 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.781 4.703 -3.620 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.674 2.002 -4.655 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.342 2.135 -3.525 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.299 4.376 -3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.406 1.001 -1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.889 4.474 -1.600 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.999 1.093 0.183 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.734 2.121 1.083 1.00 0.00 H new ATOM 174 N LYS A 14 -1.605 4.687 -4.773 1.00 0.00 N ATOM 175 CA LYS A 14 -0.299 4.704 -5.420 1.00 0.00 C ATOM 176 C LYS A 14 0.776 4.149 -4.491 1.00 0.00 C ATOM 177 O LYS A 14 0.838 4.505 -3.314 1.00 0.00 O ATOM 178 CB LYS A 14 0.065 6.128 -5.845 1.00 0.00 C ATOM 179 CG LYS A 14 1.532 6.301 -6.199 1.00 0.00 C ATOM 180 CD LYS A 14 1.758 7.544 -7.045 1.00 0.00 C ATOM 181 CE LYS A 14 3.232 7.915 -7.106 1.00 0.00 C ATOM 182 NZ LYS A 14 3.428 9.356 -7.427 1.00 0.00 N ATOM 0 H LYS A 14 -1.685 5.311 -3.970 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.352 4.070 -6.305 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.543 6.408 -6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.189 6.815 -5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.122 6.369 -5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.883 5.422 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.383 7.372 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.189 8.376 -6.631 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.703 7.688 -6.150 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.729 7.304 -7.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.445 9.569 -7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.000 9.567 -8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.975 9.939 -6.695 1.00 0.00 H new ATOM 196 N CYS A 15 1.622 3.276 -5.027 1.00 0.00 N ATOM 197 CA CYS A 15 2.696 2.672 -4.247 1.00 0.00 C ATOM 198 C CYS A 15 3.801 3.686 -3.966 1.00 0.00 C ATOM 199 O CYS A 15 4.635 3.966 -4.828 1.00 0.00 O ATOM 200 CB CYS A 15 3.273 1.463 -4.985 1.00 0.00 C ATOM 201 SG CYS A 15 4.481 0.506 -4.014 1.00 0.00 S ATOM 0 H CYS A 15 1.585 2.971 -5.999 1.00 0.00 H new ATOM 0 HA CYS A 15 2.279 2.343 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.455 0.805 -5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.750 1.805 -5.903 1.00 0.00 H new ATOM 0 HG CYS A 15 4.911 -0.496 -4.722 1.00 0.00 H new ATOM 206 N TYR A 16 3.800 4.233 -2.756 1.00 0.00 N ATOM 207 CA TYR A 16 4.801 5.218 -2.362 1.00 0.00 C ATOM 208 C TYR A 16 6.203 4.617 -2.405 1.00 0.00 C ATOM 209 O TYR A 16 7.199 5.332 -2.307 1.00 0.00 O ATOM 210 CB TYR A 16 4.503 5.745 -0.957 1.00 0.00 C ATOM 211 CG TYR A 16 3.045 6.075 -0.732 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.293 6.700 -1.719 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.419 5.763 0.469 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.961 7.005 -1.517 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.087 6.063 0.679 1.00 0.00 C ATOM 216 CZ TYR A 16 0.362 6.684 -0.317 1.00 0.00 C ATOM 217 OH TYR A 16 -0.965 6.985 -0.111 1.00 0.00 O ATOM 0 H TYR A 16 3.118 4.011 -2.031 1.00 0.00 H new ATOM 0 HA TYR A 16 4.758 6.046 -3.070 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.816 5.001 -0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.101 6.639 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.758 6.952 -2.661 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.984 5.278 1.251 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.392 7.492 -2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.616 5.813 1.618 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.232 6.692 0.785 1.00 0.00 H new ATOM 227 N GLU A 17 6.270 3.297 -2.552 1.00 0.00 N ATOM 228 CA GLU A 17 7.549 2.600 -2.608 1.00 0.00 C ATOM 229 C GLU A 17 8.235 2.827 -3.952 1.00 0.00 C ATOM 230 O GLU A 17 9.394 3.237 -4.009 1.00 0.00 O ATOM 231 CB GLU A 17 7.349 1.101 -2.372 1.00 0.00 C ATOM 232 CG GLU A 17 6.399 0.787 -1.228 1.00 0.00 C ATOM 233 CD GLU A 17 6.660 -0.573 -0.610 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.564 -0.673 0.245 1.00 0.00 O ATOM 235 OE2 GLU A 17 5.960 -1.538 -0.983 1.00 0.00 O ATOM 0 H GLU A 17 5.454 2.690 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 17 8.187 3.003 -1.822 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.967 0.646 -3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.316 0.642 -2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.494 1.555 -0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.372 0.826 -1.592 1.00 0.00 H new ATOM 242 N CYS A 18 7.510 2.557 -5.032 1.00 0.00 N ATOM 243 CA CYS A 18 8.046 2.730 -6.377 1.00 0.00 C ATOM 244 C CYS A 18 7.285 3.816 -7.131 1.00 0.00 C ATOM 245 O CYS A 18 7.880 4.636 -7.829 1.00 0.00 O ATOM 246 CB CYS A 18 7.976 1.412 -7.150 1.00 0.00 C ATOM 247 SG CYS A 18 6.281 0.862 -7.530 1.00 0.00 S ATOM 0 H CYS A 18 6.549 2.217 -5.002 1.00 0.00 H new ATOM 0 HA CYS A 18 9.088 3.037 -6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.529 1.521 -8.083 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.477 0.636 -6.571 1.00 0.00 H new ATOM 0 HG CYS A 18 5.620 0.697 -6.423 1.00 0.00 H new ATOM 252 N GLY A 19 5.963 3.815 -6.984 1.00 0.00 N ATOM 253 CA GLY A 19 5.141 4.804 -7.656 1.00 0.00 C ATOM 254 C GLY A 19 4.026 4.176 -8.469 1.00 0.00 C ATOM 255 O GLY A 19 3.392 4.843 -9.286 1.00 0.00 O ATOM 0 H GLY A 19 5.447 3.147 -6.411 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.711 5.478 -6.915 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.768 5.408 -8.311 1.00 0.00 H new ATOM 259 N LYS A 20 3.787 2.888 -8.246 1.00 0.00 N ATOM 260 CA LYS A 20 2.742 2.168 -8.964 1.00 0.00 C ATOM 261 C LYS A 20 1.359 2.655 -8.543 1.00 0.00 C ATOM 262 O LYS A 20 1.232 3.514 -7.671 1.00 0.00 O ATOM 263 CB LYS A 20 2.864 0.664 -8.711 1.00 0.00 C ATOM 264 CG LYS A 20 3.989 0.005 -9.490 1.00 0.00 C ATOM 265 CD LYS A 20 3.498 -0.547 -10.818 1.00 0.00 C ATOM 266 CE LYS A 20 3.037 -1.990 -10.685 1.00 0.00 C ATOM 267 NZ LYS A 20 2.355 -2.471 -11.919 1.00 0.00 N ATOM 0 H LYS A 20 4.303 2.321 -7.573 1.00 0.00 H new ATOM 0 HA LYS A 20 2.868 2.362 -10.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.023 0.495 -7.646 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.922 0.183 -8.973 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.783 0.730 -9.668 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.420 -0.801 -8.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.676 0.066 -11.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.297 -0.486 -11.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.895 -2.627 -10.473 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.358 -2.077 -9.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.056 -3.458 -11.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.521 -1.879 -12.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.011 -2.412 -12.724 1.00 0.00 H new ATOM 281 N ALA A 21 0.325 2.098 -9.166 1.00 0.00 N ATOM 282 CA ALA A 21 -1.048 2.473 -8.853 1.00 0.00 C ATOM 283 C ALA A 21 -1.942 1.243 -8.744 1.00 0.00 C ATOM 284 O ALA A 21 -1.614 0.177 -9.266 1.00 0.00 O ATOM 285 CB ALA A 21 -1.588 3.428 -9.907 1.00 0.00 C ATOM 0 H ALA A 21 0.413 1.385 -9.890 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.049 2.977 -7.887 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.614 3.700 -9.660 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.971 4.326 -9.934 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.566 2.943 -10.883 1.00 0.00 H new ATOM 291 N PHE A 22 -3.072 1.396 -8.062 1.00 0.00 N ATOM 292 CA PHE A 22 -4.013 0.297 -7.884 1.00 0.00 C ATOM 293 C PHE A 22 -5.387 0.818 -7.474 1.00 0.00 C ATOM 294 O PHE A 22 -5.498 1.836 -6.791 1.00 0.00 O ATOM 295 CB PHE A 22 -3.491 -0.682 -6.830 1.00 0.00 C ATOM 296 CG PHE A 22 -2.070 -1.110 -7.060 1.00 0.00 C ATOM 297 CD1 PHE A 22 -1.017 -0.371 -6.546 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.786 -2.252 -7.793 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.292 -0.762 -6.756 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.480 -2.648 -8.006 1.00 0.00 C ATOM 301 CZ PHE A 22 0.561 -1.902 -7.488 1.00 0.00 C ATOM 0 H PHE A 22 -3.358 2.271 -7.623 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.111 -0.223 -8.837 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.568 -0.219 -5.846 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.130 -1.565 -6.818 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.221 0.522 -5.974 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.595 -2.839 -8.202 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.103 -0.177 -6.348 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.273 -3.541 -8.577 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.583 -2.209 -7.655 1.00 0.00 H new ATOM 311 N ARG A 23 -6.431 0.112 -7.897 1.00 0.00 N ATOM 312 CA ARG A 23 -7.798 0.504 -7.577 1.00 0.00 C ATOM 313 C ARG A 23 -8.056 0.399 -6.076 1.00 0.00 C ATOM 314 O ARG A 23 -8.613 1.312 -5.465 1.00 0.00 O ATOM 315 CB ARG A 23 -8.794 -0.373 -8.338 1.00 0.00 C ATOM 316 CG ARG A 23 -9.117 0.142 -9.731 1.00 0.00 C ATOM 317 CD ARG A 23 -10.163 1.245 -9.689 1.00 0.00 C ATOM 318 NE ARG A 23 -10.370 1.855 -11.000 1.00 0.00 N ATOM 319 CZ ARG A 23 -11.193 1.361 -11.918 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.884 0.257 -11.669 1.00 0.00 N ATOM 321 NH2 ARG A 23 -11.328 1.973 -13.088 1.00 0.00 N ATOM 0 H ARG A 23 -6.356 -0.734 -8.462 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.932 1.542 -7.880 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.390 -1.382 -8.417 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.717 -0.443 -7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.208 0.519 -10.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.478 -0.680 -10.349 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.106 0.836 -9.327 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.853 2.011 -8.978 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.855 2.707 -11.223 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.784 -0.215 -10.770 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.515 -0.120 -12.376 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.799 2.823 -13.283 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.960 1.593 -13.792 1.00 0.00 H new ATOM 335 N THR A 24 -7.647 -0.721 -5.487 1.00 0.00 N ATOM 336 CA THR A 24 -7.835 -0.946 -4.060 1.00 0.00 C ATOM 337 C THR A 24 -6.508 -1.243 -3.371 1.00 0.00 C ATOM 338 O THR A 24 -5.447 -1.175 -3.991 1.00 0.00 O ATOM 339 CB THR A 24 -8.808 -2.111 -3.798 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.194 -3.353 -4.159 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.096 -1.928 -4.587 1.00 0.00 C ATOM 0 H THR A 24 -7.183 -1.486 -5.977 1.00 0.00 H new ATOM 0 HA THR A 24 -8.258 -0.030 -3.649 1.00 0.00 H new ATOM 0 HB THR A 24 -9.050 -2.121 -2.735 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.818 -4.089 -3.988 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.768 -2.763 -4.386 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.576 -0.996 -4.289 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.868 -1.894 -5.652 1.00 0.00 H new ATOM 349 N ARG A 25 -6.575 -1.572 -2.085 1.00 0.00 N ATOM 350 CA ARG A 25 -5.378 -1.879 -1.311 1.00 0.00 C ATOM 351 C ARG A 25 -4.830 -3.254 -1.681 1.00 0.00 C ATOM 352 O ARG A 25 -3.690 -3.379 -2.127 1.00 0.00 O ATOM 353 CB ARG A 25 -5.685 -1.826 0.186 1.00 0.00 C ATOM 354 CG ARG A 25 -4.455 -1.978 1.066 1.00 0.00 C ATOM 355 CD ARG A 25 -3.424 -0.900 0.773 1.00 0.00 C ATOM 356 NE ARG A 25 -2.250 -1.016 1.635 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.428 -0.007 1.897 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.650 1.188 1.368 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.381 -0.191 2.691 1.00 0.00 N ATOM 0 H ARG A 25 -7.446 -1.633 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.622 -1.130 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.170 -0.877 0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.396 -2.615 0.431 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.748 -1.927 2.115 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.011 -2.961 0.906 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.116 -0.967 -0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.878 0.082 0.909 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.051 -1.922 2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.454 1.334 0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.017 1.961 1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.207 -1.109 3.101 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.250 0.585 2.891 1.00 0.00 H new ATOM 373 N SER A 26 -5.649 -4.283 -1.490 1.00 0.00 N ATOM 374 CA SER A 26 -5.245 -5.649 -1.799 1.00 0.00 C ATOM 375 C SER A 26 -4.443 -5.699 -3.096 1.00 0.00 C ATOM 376 O SER A 26 -3.398 -6.344 -3.168 1.00 0.00 O ATOM 377 CB SER A 26 -6.474 -6.554 -1.911 1.00 0.00 C ATOM 378 OG SER A 26 -6.096 -7.916 -2.019 1.00 0.00 O ATOM 0 H SER A 26 -6.597 -4.196 -1.123 1.00 0.00 H new ATOM 0 HA SER A 26 -4.612 -6.006 -0.987 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.111 -6.418 -1.037 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.063 -6.267 -2.782 1.00 0.00 H new ATOM 0 HG SER A 26 -6.899 -8.474 -2.088 1.00 0.00 H new ATOM 384 N ASN A 27 -4.942 -5.012 -4.119 1.00 0.00 N ATOM 385 CA ASN A 27 -4.273 -4.977 -5.414 1.00 0.00 C ATOM 386 C ASN A 27 -2.926 -4.266 -5.313 1.00 0.00 C ATOM 387 O ASN A 27 -1.979 -4.603 -6.024 1.00 0.00 O ATOM 388 CB ASN A 27 -5.155 -4.276 -6.449 1.00 0.00 C ATOM 389 CG ASN A 27 -4.707 -4.549 -7.872 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.057 -5.557 -8.146 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.055 -3.649 -8.784 1.00 0.00 N ATOM 0 H ASN A 27 -5.807 -4.473 -4.076 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.098 -6.005 -5.731 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.187 -4.606 -6.326 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.140 -3.201 -6.266 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.783 -3.779 -9.758 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.595 -2.828 -8.510 1.00 0.00 H new ATOM 398 N LEU A 28 -2.849 -3.282 -4.424 1.00 0.00 N ATOM 399 CA LEU A 28 -1.619 -2.523 -4.228 1.00 0.00 C ATOM 400 C LEU A 28 -0.621 -3.312 -3.386 1.00 0.00 C ATOM 401 O LEU A 28 0.488 -3.608 -3.833 1.00 0.00 O ATOM 402 CB LEU A 28 -1.924 -1.184 -3.555 1.00 0.00 C ATOM 403 CG LEU A 28 -0.814 -0.605 -2.678 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.415 -0.283 -3.515 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.304 0.637 -1.947 1.00 0.00 C ATOM 0 H LEU A 28 -3.624 -2.991 -3.828 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.176 -2.338 -5.206 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.163 -0.457 -4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.818 -1.303 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.537 -1.353 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.195 0.128 -2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.780 -1.193 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.153 0.447 -4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.500 1.035 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.610 1.390 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.153 0.376 -1.316 1.00 0.00 H new ATOM 417 N THR A 29 -1.023 -3.653 -2.165 1.00 0.00 N ATOM 418 CA THR A 29 -0.165 -4.408 -1.261 1.00 0.00 C ATOM 419 C THR A 29 0.416 -5.636 -1.953 1.00 0.00 C ATOM 420 O THR A 29 1.621 -5.884 -1.893 1.00 0.00 O ATOM 421 CB THR A 29 -0.931 -4.856 -0.003 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.242 -3.720 0.812 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.114 -5.856 0.802 1.00 0.00 C ATOM 0 H THR A 29 -1.938 -3.418 -1.780 1.00 0.00 H new ATOM 0 HA THR A 29 0.646 -3.743 -0.965 1.00 0.00 H new ATOM 0 HB THR A 29 -1.855 -5.339 -0.321 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.731 -4.013 1.609 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.676 -6.158 1.686 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.095 -6.732 0.189 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.825 -5.395 1.109 1.00 0.00 H new ATOM 431 N THR A 30 -0.448 -6.404 -2.610 1.00 0.00 N ATOM 432 CA THR A 30 -0.021 -7.607 -3.312 1.00 0.00 C ATOM 433 C THR A 30 1.220 -7.339 -4.157 1.00 0.00 C ATOM 434 O THR A 30 2.010 -8.246 -4.423 1.00 0.00 O ATOM 435 CB THR A 30 -1.138 -8.154 -4.220 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.147 -8.789 -3.427 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.579 -9.147 -5.228 1.00 0.00 C ATOM 0 H THR A 30 -1.448 -6.213 -2.670 1.00 0.00 H new ATOM 0 HA THR A 30 0.215 -8.351 -2.551 1.00 0.00 H new ATOM 0 HB THR A 30 -1.576 -7.317 -4.763 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.801 -8.121 -3.133 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.387 -9.520 -5.858 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.168 -8.653 -5.850 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.117 -9.981 -4.699 1.00 0.00 H new ATOM 445 N HIS A 31 1.385 -6.089 -4.577 1.00 0.00 N ATOM 446 CA HIS A 31 2.532 -5.701 -5.391 1.00 0.00 C ATOM 447 C HIS A 31 3.652 -5.141 -4.521 1.00 0.00 C ATOM 448 O HIS A 31 4.832 -5.310 -4.828 1.00 0.00 O ATOM 449 CB HIS A 31 2.115 -4.665 -6.436 1.00 0.00 C ATOM 450 CG HIS A 31 3.218 -3.730 -6.825 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.072 -3.971 -7.880 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.604 -2.546 -6.294 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.936 -2.977 -7.981 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.673 -2.099 -7.030 1.00 0.00 N ATOM 0 H HIS A 31 0.740 -5.328 -4.367 1.00 0.00 H new ATOM 0 HA HIS A 31 2.903 -6.591 -5.900 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.757 -5.182 -7.326 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.278 -4.085 -6.047 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.155 -2.046 -5.449 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.723 -2.896 -8.716 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.182 -1.230 -6.869 1.00 0.00 H new ATOM 462 N GLN A 32 3.274 -4.474 -3.435 1.00 0.00 N ATOM 463 CA GLN A 32 4.248 -3.888 -2.521 1.00 0.00 C ATOM 464 C GLN A 32 5.162 -4.961 -1.939 1.00 0.00 C ATOM 465 O GLN A 32 6.221 -4.657 -1.388 1.00 0.00 O ATOM 466 CB GLN A 32 3.535 -3.140 -1.393 1.00 0.00 C ATOM 467 CG GLN A 32 2.876 -1.846 -1.842 1.00 0.00 C ATOM 468 CD GLN A 32 2.865 -0.789 -0.755 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.907 -0.446 -0.196 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.683 -0.266 -0.450 1.00 0.00 N ATOM 0 H GLN A 32 2.301 -4.326 -3.167 1.00 0.00 H new ATOM 0 HA GLN A 32 4.859 -3.183 -3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.777 -3.792 -0.958 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.254 -2.917 -0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.402 -1.459 -2.715 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.852 -2.053 -2.153 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.845 -0.580 -0.939 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.613 0.450 0.273 1.00 0.00 H new ATOM 479 N VAL A 33 4.746 -6.217 -2.063 1.00 0.00 N ATOM 480 CA VAL A 33 5.528 -7.335 -1.549 1.00 0.00 C ATOM 481 C VAL A 33 6.959 -7.292 -2.072 1.00 0.00 C ATOM 482 O VAL A 33 7.887 -7.755 -1.409 1.00 0.00 O ATOM 483 CB VAL A 33 4.894 -8.686 -1.932 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.654 -9.835 -1.288 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.426 -8.717 -1.533 1.00 0.00 C ATOM 0 H VAL A 33 3.872 -6.486 -2.515 1.00 0.00 H new ATOM 0 HA VAL A 33 5.538 -7.241 -0.463 1.00 0.00 H new ATOM 0 HB VAL A 33 4.956 -8.803 -3.014 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.191 -10.781 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.690 -9.822 -1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.627 -9.727 -0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.994 -9.678 -1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.339 -8.578 -0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.892 -7.917 -2.047 1.00 0.00 H new ATOM 495 N ILE A 34 7.131 -6.732 -3.265 1.00 0.00 N ATOM 496 CA ILE A 34 8.450 -6.626 -3.876 1.00 0.00 C ATOM 497 C ILE A 34 9.361 -5.714 -3.062 1.00 0.00 C ATOM 498 O ILE A 34 10.586 -5.817 -3.135 1.00 0.00 O ATOM 499 CB ILE A 34 8.361 -6.091 -5.317 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.871 -4.641 -5.316 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.439 -6.967 -6.152 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.624 -4.086 -6.702 1.00 0.00 C ATOM 0 H ILE A 34 6.373 -6.345 -3.827 1.00 0.00 H new ATOM 0 HA ILE A 34 8.871 -7.631 -3.896 1.00 0.00 H new ATOM 0 HB ILE A 34 9.356 -6.119 -5.761 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.949 -4.578 -4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.608 -4.017 -4.810 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.387 -6.576 -7.168 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.827 -7.985 -6.175 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.442 -6.969 -5.712 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.279 -3.055 -6.625 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.550 -4.117 -7.277 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.865 -4.686 -7.204 1.00 0.00 H new ATOM 514 N HIS A 35 8.756 -4.823 -2.284 1.00 0.00 N ATOM 515 CA HIS A 35 9.513 -3.894 -1.453 1.00 0.00 C ATOM 516 C HIS A 35 9.672 -4.437 -0.036 1.00 0.00 C ATOM 517 O HIS A 35 10.374 -3.853 0.790 1.00 0.00 O ATOM 518 CB HIS A 35 8.822 -2.531 -1.414 1.00 0.00 C ATOM 519 CG HIS A 35 8.574 -1.946 -2.771 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.420 -1.735 -3.447 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.586 -1.502 -3.595 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.753 -1.172 -4.654 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.065 -1.042 -4.719 1.00 0.00 N flip ATOM 0 H HIS A 35 7.743 -4.724 -2.211 1.00 0.00 H new ATOM 0 HA HIS A 35 10.504 -3.778 -1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.871 -2.630 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.434 -1.839 -0.835 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.479 -1.954 -3.120 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.640 -1.526 -3.359 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.055 -0.882 -5.425 1.00 0.00 H new ATOM 531 N THR A 36 9.014 -5.559 0.239 1.00 0.00 N ATOM 532 CA THR A 36 9.081 -6.180 1.556 1.00 0.00 C ATOM 533 C THR A 36 10.179 -7.236 1.611 1.00 0.00 C ATOM 534 O THR A 36 9.939 -8.375 2.009 1.00 0.00 O ATOM 535 CB THR A 36 7.738 -6.832 1.938 1.00 0.00 C ATOM 536 OG1 THR A 36 7.604 -8.097 1.281 1.00 0.00 O ATOM 537 CG2 THR A 36 6.572 -5.932 1.559 1.00 0.00 C ATOM 0 H THR A 36 8.429 -6.056 -0.433 1.00 0.00 H new ATOM 0 HA THR A 36 9.308 -5.387 2.268 1.00 0.00 H new ATOM 0 HB THR A 36 7.725 -6.980 3.018 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.253 -8.730 1.654 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.635 -6.414 1.838 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.661 -4.981 2.083 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.583 -5.756 0.483 1.00 0.00 H new