USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 -21:sc= -3.72! USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= 1.22 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.14 K(o=-10,f=-14!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.36! C(o=-10!,f=-13!) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.13 (180deg=-0.646) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00179) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.96! C(o=-2!,f=-4.2!) USER MOD Single : A 27 HIS : no HD1:sc= -0.24 X(o=-0.24,f=0) USER MOD Single : A 30 SER OG : rot 86:sc= 0.424 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.478 -5.155 -3.060 1.00 0.00 N ATOM 122 CA PRO A 12 -8.666 -4.805 -4.471 1.00 0.00 C ATOM 123 C PRO A 12 -7.747 -3.672 -4.914 1.00 0.00 C ATOM 124 O PRO A 12 -7.360 -3.593 -6.081 1.00 0.00 O ATOM 125 CB PRO A 12 -10.130 -4.362 -4.534 1.00 0.00 C ATOM 126 CG PRO A 12 -10.446 -3.901 -3.153 1.00 0.00 C ATOM 127 CD PRO A 12 -9.631 -4.766 -2.231 1.00 0.00 C ATOM 0 HA PRO A 12 -8.430 -5.638 -5.133 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.270 -3.562 -5.260 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.780 -5.184 -4.835 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.193 -2.848 -3.026 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.511 -4.001 -2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.320 -4.221 -1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.195 -5.636 -1.893 1.00 0.00 H new ATOM 135 N PHE A 13 -7.400 -2.796 -3.977 1.00 0.00 N ATOM 136 CA PHE A 13 -6.526 -1.666 -4.272 1.00 0.00 C ATOM 137 C PHE A 13 -5.061 -2.047 -4.079 1.00 0.00 C ATOM 138 O PHE A 13 -4.584 -2.175 -2.952 1.00 0.00 O ATOM 139 CB PHE A 13 -6.877 -0.475 -3.377 1.00 0.00 C ATOM 140 CG PHE A 13 -8.326 -0.083 -3.442 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.857 0.467 -4.597 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.155 -0.265 -2.347 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.190 0.828 -4.660 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.489 0.094 -2.404 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.006 0.643 -3.561 1.00 0.00 C ATOM 0 H PHE A 13 -7.711 -2.847 -3.007 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.676 -1.385 -5.314 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.620 -0.718 -2.346 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.264 0.379 -3.666 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.222 0.616 -5.458 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.755 -0.692 -1.439 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.593 1.254 -5.567 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.126 -0.055 -1.545 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.047 0.927 -3.606 1.00 0.00 H new ATOM 155 N LYS A 14 -4.353 -2.228 -5.189 1.00 0.00 N ATOM 156 CA LYS A 14 -2.942 -2.594 -5.145 1.00 0.00 C ATOM 157 C LYS A 14 -2.056 -1.371 -5.359 1.00 0.00 C ATOM 158 O LYS A 14 -2.366 -0.502 -6.175 1.00 0.00 O ATOM 159 CB LYS A 14 -2.635 -3.651 -6.207 1.00 0.00 C ATOM 160 CG LYS A 14 -2.184 -3.067 -7.535 1.00 0.00 C ATOM 161 CD LYS A 14 -0.677 -2.871 -7.574 1.00 0.00 C ATOM 162 CE LYS A 14 0.037 -4.135 -8.028 1.00 0.00 C ATOM 163 NZ LYS A 14 -0.320 -4.503 -9.426 1.00 0.00 N ATOM 0 H LYS A 14 -4.733 -2.127 -6.130 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.730 -3.007 -4.159 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.859 -4.317 -5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.525 -4.259 -6.371 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.487 -3.729 -8.346 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.681 -2.111 -7.701 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.433 -2.051 -8.250 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.320 -2.586 -6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.115 -3.989 -7.955 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.220 -4.957 -7.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.462 -5.039 -9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.180 -5.088 -9.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.492 -3.639 -9.979 1.00 0.00 H new ATOM 177 N CYS A 15 -0.951 -1.310 -4.624 1.00 0.00 N ATOM 178 CA CYS A 15 -0.019 -0.194 -4.733 1.00 0.00 C ATOM 179 C CYS A 15 0.769 -0.270 -6.038 1.00 0.00 C ATOM 180 O CYS A 15 1.450 -1.260 -6.309 1.00 0.00 O ATOM 181 CB CYS A 15 0.943 -0.187 -3.543 1.00 0.00 C ATOM 182 SG CYS A 15 2.008 1.289 -3.458 1.00 0.00 S ATOM 0 H CYS A 15 -0.679 -2.021 -3.946 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.596 0.731 -4.730 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.365 -0.259 -2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.574 -1.075 -3.594 1.00 0.00 H new ATOM 0 HG CYS A 15 2.077 1.843 -4.632 1.00 0.00 H new ATOM 187 N LYS A 16 0.673 0.782 -6.843 1.00 0.00 N ATOM 188 CA LYS A 16 1.377 0.837 -8.119 1.00 0.00 C ATOM 189 C LYS A 16 2.813 1.314 -7.927 1.00 0.00 C ATOM 190 O LYS A 16 3.430 1.840 -8.853 1.00 0.00 O ATOM 191 CB LYS A 16 0.645 1.767 -9.089 1.00 0.00 C ATOM 192 CG LYS A 16 -0.797 1.364 -9.346 1.00 0.00 C ATOM 193 CD LYS A 16 -0.884 0.144 -10.247 1.00 0.00 C ATOM 194 CE LYS A 16 -0.790 0.527 -11.716 1.00 0.00 C ATOM 195 NZ LYS A 16 -2.089 1.029 -12.242 1.00 0.00 N ATOM 0 H LYS A 16 0.114 1.609 -6.634 1.00 0.00 H new ATOM 0 HA LYS A 16 1.399 -0.169 -8.537 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.665 2.782 -8.691 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.183 1.786 -10.037 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.291 1.153 -8.398 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.331 2.195 -9.806 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.081 -0.550 -9.999 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.824 -0.377 -10.065 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.026 1.294 -11.843 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.473 -0.339 -12.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.984 1.279 -13.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.813 0.289 -12.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.380 1.870 -11.704 1.00 0.00 H new ATOM 209 N GLU A 17 3.339 1.124 -6.721 1.00 0.00 N ATOM 210 CA GLU A 17 4.703 1.535 -6.410 1.00 0.00 C ATOM 211 C GLU A 17 5.503 0.372 -5.831 1.00 0.00 C ATOM 212 O GLU A 17 6.631 0.108 -6.251 1.00 0.00 O ATOM 213 CB GLU A 17 4.695 2.704 -5.423 1.00 0.00 C ATOM 214 CG GLU A 17 4.360 4.040 -6.065 1.00 0.00 C ATOM 215 CD GLU A 17 5.447 4.525 -7.005 1.00 0.00 C ATOM 216 OE1 GLU A 17 5.555 3.972 -8.120 1.00 0.00 O ATOM 217 OE2 GLU A 17 6.189 5.455 -6.626 1.00 0.00 O ATOM 0 H GLU A 17 2.842 0.689 -5.944 1.00 0.00 H new ATOM 0 HA GLU A 17 5.179 1.855 -7.337 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.971 2.498 -4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.673 2.774 -4.948 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.423 3.950 -6.615 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.201 4.784 -5.285 1.00 0.00 H new ATOM 224 N CYS A 18 4.912 -0.322 -4.864 1.00 0.00 N ATOM 225 CA CYS A 18 5.568 -1.456 -4.225 1.00 0.00 C ATOM 226 C CYS A 18 4.700 -2.708 -4.317 1.00 0.00 C ATOM 227 O CYS A 18 5.191 -3.828 -4.181 1.00 0.00 O ATOM 228 CB CYS A 18 5.870 -1.138 -2.759 1.00 0.00 C ATOM 229 SG CYS A 18 4.389 -0.815 -1.748 1.00 0.00 S ATOM 0 H CYS A 18 3.979 -0.118 -4.506 1.00 0.00 H new ATOM 0 HA CYS A 18 6.505 -1.645 -4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.420 -1.972 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.524 -0.267 -2.714 1.00 0.00 H new ATOM 0 HG CYS A 18 3.560 -0.071 -2.418 1.00 0.00 H new ATOM 234 N GLY A 19 3.406 -2.509 -4.548 1.00 0.00 N ATOM 235 CA GLY A 19 2.491 -3.630 -4.654 1.00 0.00 C ATOM 236 C GLY A 19 1.539 -3.715 -3.477 1.00 0.00 C ATOM 237 O GLY A 19 0.472 -4.322 -3.574 1.00 0.00 O ATOM 0 H GLY A 19 2.975 -1.592 -4.664 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.917 -3.540 -5.576 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.062 -4.556 -4.723 1.00 0.00 H new ATOM 241 N LYS A 20 1.926 -3.107 -2.361 1.00 0.00 N ATOM 242 CA LYS A 20 1.101 -3.117 -1.159 1.00 0.00 C ATOM 243 C LYS A 20 -0.378 -2.995 -1.513 1.00 0.00 C ATOM 244 O LYS A 20 -0.787 -2.054 -2.193 1.00 0.00 O ATOM 245 CB LYS A 20 1.508 -1.974 -0.226 1.00 0.00 C ATOM 246 CG LYS A 20 0.860 -2.047 1.145 1.00 0.00 C ATOM 247 CD LYS A 20 1.620 -2.982 2.072 1.00 0.00 C ATOM 248 CE LYS A 20 0.768 -3.402 3.260 1.00 0.00 C ATOM 249 NZ LYS A 20 0.378 -2.238 4.102 1.00 0.00 N ATOM 0 H LYS A 20 2.806 -2.601 -2.264 1.00 0.00 H new ATOM 0 HA LYS A 20 1.258 -4.068 -0.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.591 -1.982 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.245 -1.025 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.822 -1.050 1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.169 -2.391 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.937 -3.866 1.519 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.524 -2.488 2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.129 -3.908 2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.320 -4.120 3.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.187 -2.568 4.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.233 -1.759 4.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.185 -1.572 3.535 1.00 0.00 H new ATOM 263 N ALA A 21 -1.175 -3.951 -1.046 1.00 0.00 N ATOM 264 CA ALA A 21 -2.608 -3.948 -1.311 1.00 0.00 C ATOM 265 C ALA A 21 -3.386 -3.407 -0.116 1.00 0.00 C ATOM 266 O ALA A 21 -2.902 -3.433 1.016 1.00 0.00 O ATOM 267 CB ALA A 21 -3.083 -5.350 -1.662 1.00 0.00 C ATOM 0 H ALA A 21 -0.852 -4.737 -0.482 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.794 -3.290 -2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.155 -5.333 -1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.558 -5.700 -2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.877 -6.023 -0.830 1.00 0.00 H new ATOM 273 N PHE A 22 -4.594 -2.916 -0.375 1.00 0.00 N ATOM 274 CA PHE A 22 -5.438 -2.368 0.679 1.00 0.00 C ATOM 275 C PHE A 22 -6.901 -2.736 0.452 1.00 0.00 C ATOM 276 O PHE A 22 -7.267 -3.241 -0.610 1.00 0.00 O ATOM 277 CB PHE A 22 -5.288 -0.846 0.743 1.00 0.00 C ATOM 278 CG PHE A 22 -3.866 -0.379 0.615 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.221 -0.408 -0.611 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.175 0.090 1.721 1.00 0.00 C ATOM 281 CE1 PHE A 22 -1.913 0.022 -0.732 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.867 0.522 1.605 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.235 0.487 0.378 1.00 0.00 C ATOM 0 H PHE A 22 -5.010 -2.887 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.116 -2.799 1.627 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.883 -0.396 -0.052 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.696 -0.488 1.688 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.746 -0.771 -1.482 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.664 0.118 2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.422 -0.006 -1.693 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.340 0.887 2.474 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.213 0.823 0.286 1.00 0.00 H new ATOM 293 N ARG A 23 -7.732 -2.481 1.457 1.00 0.00 N ATOM 294 CA ARG A 23 -9.155 -2.788 1.368 1.00 0.00 C ATOM 295 C ARG A 23 -9.960 -1.538 1.025 1.00 0.00 C ATOM 296 O ARG A 23 -10.985 -1.615 0.348 1.00 0.00 O ATOM 297 CB ARG A 23 -9.654 -3.383 2.686 1.00 0.00 C ATOM 298 CG ARG A 23 -9.031 -4.728 3.022 1.00 0.00 C ATOM 299 CD ARG A 23 -9.374 -5.162 4.438 1.00 0.00 C ATOM 300 NE ARG A 23 -8.643 -6.363 4.834 1.00 0.00 N ATOM 301 CZ ARG A 23 -8.946 -7.583 4.405 1.00 0.00 C ATOM 302 NH1 ARG A 23 -9.961 -7.763 3.571 1.00 0.00 N ATOM 303 NH2 ARG A 23 -8.234 -8.627 4.811 1.00 0.00 N ATOM 0 H ARG A 23 -7.445 -2.063 2.342 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.294 -3.519 0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.443 -2.682 3.494 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.737 -3.496 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.382 -5.480 2.315 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.948 -4.667 2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.144 -4.353 5.131 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.445 -5.349 4.510 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.857 -6.259 5.475 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.511 -6.963 3.257 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.191 -8.701 3.243 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.453 -8.493 5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.468 -9.563 4.481 1.00 0.00 H new ATOM 317 N GLN A 24 -9.489 -0.388 1.497 1.00 0.00 N ATOM 318 CA GLN A 24 -10.166 0.877 1.241 1.00 0.00 C ATOM 319 C GLN A 24 -9.321 1.775 0.343 1.00 0.00 C ATOM 320 O GLN A 24 -8.094 1.788 0.440 1.00 0.00 O ATOM 321 CB GLN A 24 -10.468 1.594 2.558 1.00 0.00 C ATOM 322 CG GLN A 24 -11.413 0.823 3.467 1.00 0.00 C ATOM 323 CD GLN A 24 -11.600 1.491 4.815 1.00 0.00 C ATOM 324 OE1 GLN A 24 -12.691 1.961 5.142 1.00 0.00 O ATOM 325 NE2 GLN A 24 -10.535 1.538 5.606 1.00 0.00 N ATOM 0 H GLN A 24 -8.641 -0.307 2.059 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.104 0.661 0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.532 1.773 3.088 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.902 2.570 2.340 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.382 0.724 2.977 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.026 -0.185 3.616 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.651 1.136 5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.601 1.976 6.525 1.00 0.00 H new ATOM 334 N ASN A 25 -9.986 2.523 -0.531 1.00 0.00 N ATOM 335 CA ASN A 25 -9.295 3.423 -1.448 1.00 0.00 C ATOM 336 C ASN A 25 -8.500 4.475 -0.681 1.00 0.00 C ATOM 337 O ASN A 25 -7.413 4.875 -1.101 1.00 0.00 O ATOM 338 CB ASN A 25 -10.299 4.105 -2.379 1.00 0.00 C ATOM 339 CG ASN A 25 -9.636 5.087 -3.325 1.00 0.00 C ATOM 340 OD1 ASN A 25 -8.818 5.909 -2.912 1.00 0.00 O ATOM 341 ND2 ASN A 25 -9.987 5.006 -4.603 1.00 0.00 N ATOM 0 H ASN A 25 -11.002 2.524 -0.624 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.600 2.831 -2.044 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.826 3.347 -2.958 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.046 4.628 -1.782 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.574 5.641 -5.286 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.669 4.309 -4.901 1.00 0.00 H new ATOM 348 N ILE A 26 -9.048 4.920 0.445 1.00 0.00 N ATOM 349 CA ILE A 26 -8.389 5.924 1.271 1.00 0.00 C ATOM 350 C ILE A 26 -7.025 5.436 1.745 1.00 0.00 C ATOM 351 O ILE A 26 -6.054 6.194 1.765 1.00 0.00 O ATOM 352 CB ILE A 26 -9.244 6.293 2.497 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.526 7.340 3.351 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.554 5.052 3.321 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.446 8.091 4.288 1.00 0.00 C ATOM 0 H ILE A 26 -9.947 4.601 0.806 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.259 6.809 0.649 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.185 6.718 2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.748 6.849 3.935 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.029 8.054 2.694 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.159 5.330 4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.103 4.336 2.709 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.623 4.599 3.662 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.868 8.816 4.861 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.209 8.611 3.709 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.924 7.388 4.970 1.00 0.00 H new ATOM 367 N HIS A 27 -6.956 4.164 2.126 1.00 0.00 N ATOM 368 CA HIS A 27 -5.709 3.573 2.598 1.00 0.00 C ATOM 369 C HIS A 27 -4.630 3.649 1.522 1.00 0.00 C ATOM 370 O HIS A 27 -3.523 4.128 1.771 1.00 0.00 O ATOM 371 CB HIS A 27 -5.934 2.118 3.010 1.00 0.00 C ATOM 372 CG HIS A 27 -6.495 1.966 4.391 1.00 0.00 C ATOM 373 ND1 HIS A 27 -6.477 0.774 5.083 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.091 2.865 5.208 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.039 0.946 6.266 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.420 2.206 6.367 1.00 0.00 N ATOM 0 H HIS A 27 -7.749 3.523 2.117 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.372 4.140 3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.612 1.648 2.298 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.987 1.582 2.950 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.274 3.907 4.989 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.165 0.185 7.022 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.883 2.622 7.175 1.00 0.00 H new ATOM 384 N LEU A 28 -4.960 3.173 0.327 1.00 0.00 N ATOM 385 CA LEU A 28 -4.019 3.186 -0.788 1.00 0.00 C ATOM 386 C LEU A 28 -3.491 4.595 -1.038 1.00 0.00 C ATOM 387 O LEU A 28 -2.281 4.820 -1.064 1.00 0.00 O ATOM 388 CB LEU A 28 -4.689 2.648 -2.053 1.00 0.00 C ATOM 389 CG LEU A 28 -3.898 2.809 -3.352 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.628 1.974 -3.311 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.755 2.423 -4.549 1.00 0.00 C ATOM 0 H LEU A 28 -5.872 2.773 0.105 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.178 2.543 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.897 1.588 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.650 3.148 -2.172 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.615 3.857 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.079 2.101 -4.244 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.006 2.298 -2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.887 0.923 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.176 2.544 -5.465 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.068 1.384 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.635 3.065 -4.589 1.00 0.00 H new ATOM 403 N ALA A 29 -4.407 5.541 -1.221 1.00 0.00 N ATOM 404 CA ALA A 29 -4.034 6.929 -1.464 1.00 0.00 C ATOM 405 C ALA A 29 -3.242 7.498 -0.292 1.00 0.00 C ATOM 406 O ALA A 29 -2.540 8.500 -0.433 1.00 0.00 O ATOM 407 CB ALA A 29 -5.274 7.771 -1.725 1.00 0.00 C ATOM 0 H ALA A 29 -5.413 5.371 -1.206 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.396 6.959 -2.347 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.980 8.805 -1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.798 7.385 -2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.933 7.727 -0.858 1.00 0.00 H new ATOM 413 N SER A 30 -3.361 6.855 0.865 1.00 0.00 N ATOM 414 CA SER A 30 -2.660 7.301 2.063 1.00 0.00 C ATOM 415 C SER A 30 -1.273 6.671 2.147 1.00 0.00 C ATOM 416 O SER A 30 -0.395 7.167 2.853 1.00 0.00 O ATOM 417 CB SER A 30 -3.468 6.949 3.313 1.00 0.00 C ATOM 418 OG SER A 30 -4.509 7.887 3.529 1.00 0.00 O ATOM 0 H SER A 30 -3.936 6.023 0.998 1.00 0.00 H new ATOM 0 HA SER A 30 -2.546 8.383 2.005 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.891 5.950 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.809 6.926 4.181 1.00 0.00 H new ATOM 0 HG SER A 30 -5.299 7.624 3.012 1.00 0.00 H new ATOM 424 N HIS A 31 -1.083 5.575 1.420 1.00 0.00 N ATOM 425 CA HIS A 31 0.198 4.876 1.410 1.00 0.00 C ATOM 426 C HIS A 31 1.062 5.342 0.242 1.00 0.00 C ATOM 427 O HIS A 31 2.249 5.625 0.409 1.00 0.00 O ATOM 428 CB HIS A 31 -0.022 3.366 1.327 1.00 0.00 C ATOM 429 CG HIS A 31 1.226 2.594 1.026 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.143 2.240 1.993 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.707 2.107 -0.142 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.134 1.571 1.432 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.893 1.476 0.137 1.00 0.00 N ATOM 0 H HIS A 31 -1.799 5.151 0.830 1.00 0.00 H new ATOM 0 HA HIS A 31 0.718 5.109 2.339 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.437 3.015 2.272 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.763 3.157 0.556 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.243 2.198 -1.113 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.995 1.170 1.945 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.491 1.009 -0.545 1.00 0.00 H new ATOM 441 N LEU A 32 0.460 5.419 -0.939 1.00 0.00 N ATOM 442 CA LEU A 32 1.175 5.849 -2.136 1.00 0.00 C ATOM 443 C LEU A 32 1.885 7.178 -1.897 1.00 0.00 C ATOM 444 O LEU A 32 2.918 7.459 -2.506 1.00 0.00 O ATOM 445 CB LEU A 32 0.207 5.980 -3.313 1.00 0.00 C ATOM 446 CG LEU A 32 -0.412 4.677 -3.821 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.661 4.963 -4.640 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.599 3.892 -4.643 1.00 0.00 C ATOM 0 H LEU A 32 -0.522 5.189 -1.094 1.00 0.00 H new ATOM 0 HA LEU A 32 1.925 5.094 -2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.600 6.652 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.734 6.455 -4.140 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.698 4.073 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.088 4.024 -4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.391 5.483 -4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.401 5.587 -5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.142 2.968 -4.996 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.916 4.490 -5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.465 3.655 -4.025 1.00 0.00 H new ATOM 460 N ARG A 33 1.326 7.990 -1.006 1.00 0.00 N ATOM 461 CA ARG A 33 1.907 9.288 -0.686 1.00 0.00 C ATOM 462 C ARG A 33 3.348 9.137 -0.208 1.00 0.00 C ATOM 463 O ARG A 33 4.152 10.062 -0.325 1.00 0.00 O ATOM 464 CB ARG A 33 1.074 9.993 0.387 1.00 0.00 C ATOM 465 CG ARG A 33 1.191 9.358 1.763 1.00 0.00 C ATOM 466 CD ARG A 33 0.133 9.894 2.715 1.00 0.00 C ATOM 467 NE ARG A 33 0.478 11.218 3.227 1.00 0.00 N ATOM 468 CZ ARG A 33 -0.112 11.776 4.278 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.071 11.129 4.926 1.00 0.00 N ATOM 470 NH2 ARG A 33 0.256 12.985 4.683 1.00 0.00 N ATOM 0 H ARG A 33 0.472 7.772 -0.493 1.00 0.00 H new ATOM 0 HA ARG A 33 1.905 9.892 -1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.385 11.036 0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.027 9.990 0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.089 8.276 1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.182 9.553 2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.827 9.943 2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.012 9.203 3.549 1.00 0.00 H new ATOM 0 HE ARG A 33 1.212 11.743 2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.358 10.200 4.618 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.522 11.560 5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.993 13.487 4.187 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.198 13.413 5.490 1.00 0.00 H new ATOM 484 N ILE A 34 3.667 7.965 0.331 1.00 0.00 N ATOM 485 CA ILE A 34 5.010 7.692 0.826 1.00 0.00 C ATOM 486 C ILE A 34 5.966 7.382 -0.321 1.00 0.00 C ATOM 487 O ILE A 34 7.185 7.368 -0.141 1.00 0.00 O ATOM 488 CB ILE A 34 5.017 6.514 1.818 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.946 5.184 1.064 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.857 6.638 2.795 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.303 4.607 0.729 1.00 0.00 C ATOM 0 H ILE A 34 3.013 7.189 0.436 1.00 0.00 H new ATOM 0 HA ILE A 34 5.345 8.592 1.342 1.00 0.00 H new ATOM 0 HB ILE A 34 5.948 6.540 2.384 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.392 4.463 1.666 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.384 5.328 0.142 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.875 5.798 3.490 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.948 7.571 3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.916 6.634 2.245 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.176 3.665 0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.852 5.309 0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.861 4.431 1.649 1.00 0.00 H new ATOM 503 N HIS A 35 5.406 7.135 -1.500 1.00 0.00 N ATOM 504 CA HIS A 35 6.209 6.827 -2.679 1.00 0.00 C ATOM 505 C HIS A 35 6.365 8.059 -3.566 1.00 0.00 C ATOM 506 O HIS A 35 7.335 8.177 -4.317 1.00 0.00 O ATOM 507 CB HIS A 35 5.570 5.689 -3.474 1.00 0.00 C ATOM 508 CG HIS A 35 5.566 4.379 -2.748 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.713 3.779 -2.272 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.546 3.554 -2.415 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.399 2.641 -1.680 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.090 2.481 -1.753 1.00 0.00 N ATOM 0 H HIS A 35 4.400 7.142 -1.665 1.00 0.00 H new ATOM 0 HA HIS A 35 7.198 6.515 -2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.544 5.961 -3.721 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.104 5.571 -4.417 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.657 4.155 -2.363 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.499 3.710 -2.630 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.094 1.958 -1.215 1.00 0.00 H new