USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 27 ASN : amide:sc= -1.42 K(o=-1.6,f=-2.8) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.158 K(o=-1.6,f=-4.5!) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= 0.554 USER MOD Set 2.2: A 18 CYS SG : rot -34:sc= -0.844 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.72! X(o=-8.3!,f=-8.6) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -5.33! C(o=-8.3!,f=-9.2!) 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 20 LYS NZ :NH3+ -161:sc= -0.0508 (180deg=-0.351) USER MOD Single : A 24 GLN : amide:sc=-0.00505 X(o=-0.0051,f=-0.031) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.242 USER MOD Single : A 32 GLN : amide:sc= -0.689 K(o=-0.69,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.647 -8.984 -3.827 1.00 0.00 N ATOM 88 CA GLU A 10 -9.217 -9.264 -3.830 1.00 0.00 C ATOM 89 C GLU A 10 -8.439 -8.118 -4.471 1.00 0.00 C ATOM 90 O GLU A 10 -9.026 -7.165 -4.983 1.00 0.00 O ATOM 91 CB GLU A 10 -8.932 -10.569 -4.577 1.00 0.00 C ATOM 92 CG GLU A 10 -9.539 -11.794 -3.916 1.00 0.00 C ATOM 93 CD GLU A 10 -9.188 -13.081 -4.637 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.103 -13.636 -4.364 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.997 -13.533 -5.473 1.00 0.00 O ATOM 0 HA GLU A 10 -8.891 -9.367 -2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.317 -10.487 -5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.853 -10.705 -4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.193 -11.854 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.623 -11.685 -3.883 1.00 0.00 H new ATOM 102 N LYS A 11 -7.115 -8.219 -4.439 1.00 0.00 N ATOM 103 CA LYS A 11 -6.254 -7.193 -5.016 1.00 0.00 C ATOM 104 C LYS A 11 -5.527 -7.723 -6.247 1.00 0.00 C ATOM 105 O LYS A 11 -4.620 -8.550 -6.154 1.00 0.00 O ATOM 106 CB LYS A 11 -5.239 -6.707 -3.980 1.00 0.00 C ATOM 107 CG LYS A 11 -5.869 -6.265 -2.670 1.00 0.00 C ATOM 108 CD LYS A 11 -4.893 -6.386 -1.512 1.00 0.00 C ATOM 109 CE LYS A 11 -5.482 -5.828 -0.226 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.423 -5.376 0.719 1.00 0.00 N ATOM 0 H LYS A 11 -6.614 -9.002 -4.019 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.882 -6.355 -5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.527 -7.507 -3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.674 -5.875 -4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.205 -5.232 -2.757 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.752 -6.871 -2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.627 -7.433 -1.367 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.973 -5.854 -1.753 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.140 -4.991 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.095 -6.591 0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.865 -5.002 1.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.810 -6.180 0.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.854 -4.630 0.271 1.00 0.00 H new ATOM 124 N PRO A 12 -5.930 -7.235 -7.430 1.00 0.00 N ATOM 125 CA PRO A 12 -5.328 -7.644 -8.702 1.00 0.00 C ATOM 126 C PRO A 12 -3.904 -7.124 -8.863 1.00 0.00 C ATOM 127 O PRO A 12 -3.050 -7.793 -9.446 1.00 0.00 O ATOM 128 CB PRO A 12 -6.249 -7.014 -9.750 1.00 0.00 C ATOM 129 CG PRO A 12 -6.866 -5.847 -9.059 1.00 0.00 C ATOM 130 CD PRO A 12 -7.006 -6.246 -7.616 1.00 0.00 C ATOM 0 HA PRO A 12 -5.246 -8.728 -8.784 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.690 -6.702 -10.632 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.007 -7.721 -10.087 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.242 -4.959 -9.159 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.836 -5.605 -9.493 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.887 -5.392 -6.949 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.987 -6.676 -7.411 1.00 0.00 H new ATOM 138 N TYR A 13 -3.654 -5.928 -8.343 1.00 0.00 N ATOM 139 CA TYR A 13 -2.333 -5.317 -8.431 1.00 0.00 C ATOM 140 C TYR A 13 -1.402 -5.874 -7.358 1.00 0.00 C ATOM 141 O TYR A 13 -1.726 -5.856 -6.170 1.00 0.00 O ATOM 142 CB TYR A 13 -2.440 -3.798 -8.291 1.00 0.00 C ATOM 143 CG TYR A 13 -3.566 -3.193 -9.099 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.839 -3.058 -8.559 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.357 -2.756 -10.401 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.871 -2.506 -9.293 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.383 -2.203 -11.142 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.638 -2.080 -10.584 1.00 0.00 C ATOM 149 OH TYR A 13 -6.663 -1.530 -11.319 1.00 0.00 O ATOM 0 H TYR A 13 -4.349 -5.362 -7.856 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.915 -5.556 -9.409 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.583 -3.548 -7.240 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.498 -3.346 -8.601 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.025 -3.390 -7.548 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.375 -2.850 -10.841 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.855 -2.409 -8.858 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.203 -1.869 -12.153 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.332 -1.281 -12.207 1.00 0.00 H new ATOM 159 N ARG A 14 -0.245 -6.367 -7.785 1.00 0.00 N ATOM 160 CA ARG A 14 0.733 -6.930 -6.862 1.00 0.00 C ATOM 161 C ARG A 14 2.124 -6.362 -7.131 1.00 0.00 C ATOM 162 O ARG A 14 2.668 -6.517 -8.225 1.00 0.00 O ATOM 163 CB ARG A 14 0.761 -8.454 -6.981 1.00 0.00 C ATOM 164 CG ARG A 14 1.145 -9.160 -5.691 1.00 0.00 C ATOM 165 CD ARG A 14 1.135 -10.671 -5.858 1.00 0.00 C ATOM 166 NE ARG A 14 -0.211 -11.226 -5.741 1.00 0.00 N ATOM 167 CZ ARG A 14 -1.053 -11.334 -6.763 1.00 0.00 C ATOM 168 NH1 ARG A 14 -0.688 -10.928 -7.972 1.00 0.00 N ATOM 169 NH2 ARG A 14 -2.261 -11.849 -6.578 1.00 0.00 N ATOM 0 H ARG A 14 0.039 -6.388 -8.765 1.00 0.00 H new ATOM 0 HA ARG A 14 0.437 -6.658 -5.849 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.222 -8.803 -7.297 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.466 -8.736 -7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.137 -8.834 -5.378 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.452 -8.876 -4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.551 -10.931 -6.832 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.780 -11.123 -5.105 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.522 -11.548 -4.824 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.241 -10.532 -8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.336 -11.012 -8.755 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.545 -12.163 -5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.906 -11.931 -7.364 1.00 0.00 H new ATOM 183 N CYS A 15 2.694 -5.705 -6.126 1.00 0.00 N ATOM 184 CA CYS A 15 4.020 -5.113 -6.254 1.00 0.00 C ATOM 185 C CYS A 15 5.003 -6.108 -6.865 1.00 0.00 C ATOM 186 O CYS A 15 4.849 -7.319 -6.718 1.00 0.00 O ATOM 187 CB CYS A 15 4.529 -4.652 -4.887 1.00 0.00 C ATOM 188 SG CYS A 15 6.311 -4.274 -4.845 1.00 0.00 S ATOM 0 H CYS A 15 2.258 -5.569 -5.214 1.00 0.00 H new ATOM 0 HA CYS A 15 3.943 -4.251 -6.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.973 -3.764 -4.585 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.316 -5.428 -4.151 1.00 0.00 H new ATOM 0 HG CYS A 15 6.483 -3.031 -4.506 1.00 0.00 H new ATOM 193 N GLY A 16 6.014 -5.585 -7.553 1.00 0.00 N ATOM 194 CA GLY A 16 7.007 -6.440 -8.177 1.00 0.00 C ATOM 195 C GLY A 16 8.264 -6.576 -7.340 1.00 0.00 C ATOM 196 O GLY A 16 8.930 -7.610 -7.372 1.00 0.00 O ATOM 0 H GLY A 16 6.163 -4.585 -7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.578 -7.428 -8.345 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.267 -6.035 -9.155 1.00 0.00 H new ATOM 200 N GLU A 17 8.589 -5.528 -6.589 1.00 0.00 N ATOM 201 CA GLU A 17 9.776 -5.534 -5.742 1.00 0.00 C ATOM 202 C GLU A 17 9.671 -6.613 -4.668 1.00 0.00 C ATOM 203 O GLU A 17 10.408 -7.599 -4.689 1.00 0.00 O ATOM 204 CB GLU A 17 9.970 -4.164 -5.089 1.00 0.00 C ATOM 205 CG GLU A 17 11.404 -3.889 -4.669 1.00 0.00 C ATOM 206 CD GLU A 17 12.415 -4.381 -5.686 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.620 -3.684 -6.702 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.000 -5.462 -5.467 1.00 0.00 O ATOM 0 H GLU A 17 8.047 -4.665 -6.550 1.00 0.00 H new ATOM 0 HA GLU A 17 10.639 -5.754 -6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.649 -3.390 -5.786 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.324 -4.093 -4.214 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.536 -2.817 -4.521 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.596 -4.370 -3.710 1.00 0.00 H new ATOM 215 N CYS A 18 8.752 -6.417 -3.729 1.00 0.00 N ATOM 216 CA CYS A 18 8.550 -7.371 -2.645 1.00 0.00 C ATOM 217 C CYS A 18 7.476 -8.391 -3.010 1.00 0.00 C ATOM 218 O CYS A 18 7.636 -9.588 -2.775 1.00 0.00 O ATOM 219 CB CYS A 18 8.158 -6.639 -1.360 1.00 0.00 C ATOM 220 SG CYS A 18 6.614 -5.681 -1.491 1.00 0.00 S ATOM 0 H CYS A 18 8.135 -5.606 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 18 9.488 -7.901 -2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.053 -7.368 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.967 -5.966 -1.076 1.00 0.00 H new ATOM 0 HG CYS A 18 6.503 -5.199 -2.693 1.00 0.00 H new ATOM 225 N GLY A 19 6.380 -7.907 -3.588 1.00 0.00 N ATOM 226 CA GLY A 19 5.295 -8.789 -3.977 1.00 0.00 C ATOM 227 C GLY A 19 3.996 -8.456 -3.271 1.00 0.00 C ATOM 228 O GLY A 19 3.070 -9.267 -3.243 1.00 0.00 O ATOM 0 H GLY A 19 6.225 -6.920 -3.794 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.146 -8.724 -5.055 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.572 -9.820 -3.755 1.00 0.00 H new ATOM 232 N LYS A 20 3.926 -7.259 -2.698 1.00 0.00 N ATOM 233 CA LYS A 20 2.730 -6.820 -1.988 1.00 0.00 C ATOM 234 C LYS A 20 1.528 -6.771 -2.925 1.00 0.00 C ATOM 235 O LYS A 20 1.618 -7.167 -4.087 1.00 0.00 O ATOM 236 CB LYS A 20 2.960 -5.441 -1.365 1.00 0.00 C ATOM 237 CG LYS A 20 3.465 -5.497 0.066 1.00 0.00 C ATOM 238 CD LYS A 20 3.004 -4.290 0.867 1.00 0.00 C ATOM 239 CE LYS A 20 3.236 -4.489 2.357 1.00 0.00 C ATOM 240 NZ LYS A 20 2.375 -5.571 2.912 1.00 0.00 N ATOM 0 H LYS A 20 4.683 -6.576 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 20 2.523 -7.540 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.678 -4.892 -1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.026 -4.880 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.108 -6.410 0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.554 -5.541 0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.539 -3.402 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.944 -4.113 0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.284 -4.733 2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.033 -3.557 2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.313 -5.470 3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.423 -5.503 2.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.787 -6.497 2.679 1.00 0.00 H new ATOM 254 N ALA A 21 0.403 -6.283 -2.412 1.00 0.00 N ATOM 255 CA ALA A 21 -0.816 -6.180 -3.205 1.00 0.00 C ATOM 256 C ALA A 21 -1.676 -5.010 -2.740 1.00 0.00 C ATOM 257 O ALA A 21 -1.531 -4.528 -1.616 1.00 0.00 O ATOM 258 CB ALA A 21 -1.605 -7.479 -3.130 1.00 0.00 C ATOM 0 H ALA A 21 0.311 -5.953 -1.451 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.532 -5.999 -4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.513 -7.388 -3.727 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.997 -8.297 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.871 -7.684 -2.093 1.00 0.00 H new ATOM 264 N PHE A 22 -2.571 -4.556 -3.611 1.00 0.00 N ATOM 265 CA PHE A 22 -3.453 -3.440 -3.291 1.00 0.00 C ATOM 266 C PHE A 22 -4.675 -3.432 -4.205 1.00 0.00 C ATOM 267 O PHE A 22 -4.563 -3.652 -5.410 1.00 0.00 O ATOM 268 CB PHE A 22 -2.699 -2.114 -3.417 1.00 0.00 C ATOM 269 CG PHE A 22 -1.417 -2.077 -2.636 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.284 -2.721 -3.108 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.344 -1.399 -1.430 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.898 -2.688 -2.392 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.165 -1.363 -0.710 1.00 0.00 C ATOM 274 CZ PHE A 22 0.957 -2.009 -1.191 1.00 0.00 C ATOM 0 H PHE A 22 -2.705 -4.944 -4.545 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.792 -3.561 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.480 -1.928 -4.468 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.345 -1.304 -3.078 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.325 -3.255 -4.046 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.218 -0.893 -1.048 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.774 -3.193 -2.771 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.121 -0.830 0.228 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.879 -1.983 -0.629 1.00 0.00 H new ATOM 284 N ALA A 23 -5.841 -3.178 -3.621 1.00 0.00 N ATOM 285 CA ALA A 23 -7.084 -3.140 -4.381 1.00 0.00 C ATOM 286 C ALA A 23 -7.017 -2.096 -5.491 1.00 0.00 C ATOM 287 O ALA A 23 -7.497 -2.325 -6.600 1.00 0.00 O ATOM 288 CB ALA A 23 -8.260 -2.858 -3.458 1.00 0.00 C ATOM 0 H ALA A 23 -5.951 -2.995 -2.624 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.227 -4.116 -4.844 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.181 -2.833 -4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.328 -3.643 -2.705 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.114 -1.896 -2.967 1.00 0.00 H new ATOM 294 N GLN A 24 -6.420 -0.949 -5.182 1.00 0.00 N ATOM 295 CA GLN A 24 -6.293 0.131 -6.153 1.00 0.00 C ATOM 296 C GLN A 24 -4.826 0.427 -6.448 1.00 0.00 C ATOM 297 O GLN A 24 -3.934 -0.014 -5.723 1.00 0.00 O ATOM 298 CB GLN A 24 -6.987 1.393 -5.639 1.00 0.00 C ATOM 299 CG GLN A 24 -8.500 1.358 -5.786 1.00 0.00 C ATOM 300 CD GLN A 24 -9.183 0.666 -4.623 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.039 1.074 -3.471 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.934 -0.389 -4.920 1.00 0.00 N ATOM 0 H GLN A 24 -6.017 -0.744 -4.268 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.774 -0.187 -7.078 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.736 1.533 -4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.598 2.257 -6.178 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.877 2.377 -5.869 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.760 0.845 -6.712 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.026 -0.693 -5.889 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.419 -0.895 -4.179 1.00 0.00 H new ATOM 311 N LYS A 25 -4.583 1.177 -7.518 1.00 0.00 N ATOM 312 CA LYS A 25 -3.224 1.534 -7.909 1.00 0.00 C ATOM 313 C LYS A 25 -2.654 2.604 -6.983 1.00 0.00 C ATOM 314 O LYS A 25 -1.564 2.447 -6.435 1.00 0.00 O ATOM 315 CB LYS A 25 -3.203 2.033 -9.356 1.00 0.00 C ATOM 316 CG LYS A 25 -2.977 0.931 -10.376 1.00 0.00 C ATOM 317 CD LYS A 25 -1.564 0.378 -10.296 1.00 0.00 C ATOM 318 CE LYS A 25 -0.526 1.484 -10.407 1.00 0.00 C ATOM 319 NZ LYS A 25 0.772 0.976 -10.933 1.00 0.00 N ATOM 0 H LYS A 25 -5.309 1.549 -8.130 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.603 0.642 -7.829 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.148 2.530 -9.574 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.418 2.781 -9.462 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.693 0.127 -10.209 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.161 1.318 -11.378 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.433 -0.153 -9.353 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.410 -0.348 -11.094 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.901 2.270 -11.063 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.369 1.935 -9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.453 1.760 -10.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.143 0.244 -10.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.628 0.569 -11.879 1.00 0.00 H new ATOM 333 N ALA A 26 -3.400 3.690 -6.812 1.00 0.00 N ATOM 334 CA ALA A 26 -2.971 4.784 -5.949 1.00 0.00 C ATOM 335 C ALA A 26 -2.391 4.256 -4.641 1.00 0.00 C ATOM 336 O ALA A 26 -1.475 4.849 -4.074 1.00 0.00 O ATOM 337 CB ALA A 26 -4.133 5.725 -5.672 1.00 0.00 C ATOM 0 H ALA A 26 -4.305 3.836 -7.260 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.187 5.336 -6.467 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.798 6.537 -5.026 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.500 6.137 -6.612 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.935 5.177 -5.178 1.00 0.00 H new ATOM 343 N ASN A 27 -2.933 3.139 -4.168 1.00 0.00 N ATOM 344 CA ASN A 27 -2.471 2.532 -2.925 1.00 0.00 C ATOM 345 C ASN A 27 -1.156 1.788 -3.139 1.00 0.00 C ATOM 346 O ASN A 27 -0.319 1.711 -2.239 1.00 0.00 O ATOM 347 CB ASN A 27 -3.529 1.572 -2.377 1.00 0.00 C ATOM 348 CG ASN A 27 -3.279 1.203 -0.927 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.387 1.753 -0.280 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.067 0.268 -0.411 1.00 0.00 N ATOM 0 H ASN A 27 -3.693 2.636 -4.626 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.304 3.329 -2.201 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.514 2.030 -2.468 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.542 0.666 -2.983 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.946 -0.022 0.559 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.793 -0.160 -0.985 1.00 0.00 H new ATOM 357 N LEU A 28 -0.980 1.242 -4.337 1.00 0.00 N ATOM 358 CA LEU A 28 0.233 0.504 -4.672 1.00 0.00 C ATOM 359 C LEU A 28 1.361 1.457 -5.056 1.00 0.00 C ATOM 360 O LEU A 28 2.443 1.425 -4.469 1.00 0.00 O ATOM 361 CB LEU A 28 -0.039 -0.471 -5.818 1.00 0.00 C ATOM 362 CG LEU A 28 1.185 -0.938 -6.606 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.084 -1.801 -5.735 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.758 -1.700 -7.853 1.00 0.00 C ATOM 0 H LEU A 28 -1.662 1.296 -5.093 1.00 0.00 H new ATOM 0 HA LEU A 28 0.541 -0.059 -3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.540 -1.349 -5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.735 0.000 -6.512 1.00 0.00 H new ATOM 0 HG LEU A 28 1.750 -0.059 -6.916 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.950 -2.124 -6.313 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.418 -1.224 -4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.529 -2.675 -5.393 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.642 -2.025 -8.402 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.170 -2.571 -7.564 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.155 -1.050 -8.488 1.00 0.00 H new ATOM 376 N THR A 29 1.100 2.306 -6.045 1.00 0.00 N ATOM 377 CA THR A 29 2.092 3.268 -6.508 1.00 0.00 C ATOM 378 C THR A 29 2.771 3.965 -5.334 1.00 0.00 C ATOM 379 O THR A 29 3.986 4.161 -5.336 1.00 0.00 O ATOM 380 CB THR A 29 1.459 4.332 -7.425 1.00 0.00 C ATOM 381 OG1 THR A 29 1.041 3.731 -8.655 1.00 0.00 O ATOM 382 CG2 THR A 29 2.443 5.455 -7.711 1.00 0.00 C ATOM 0 H THR A 29 0.210 2.347 -6.541 1.00 0.00 H new ATOM 0 HA THR A 29 2.835 2.707 -7.074 1.00 0.00 H new ATOM 0 HB THR A 29 0.593 4.752 -6.914 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.638 4.413 -9.232 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.973 6.194 -8.360 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.736 5.929 -6.774 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.326 5.048 -8.204 1.00 0.00 H new ATOM 390 N GLN A 30 1.978 4.337 -4.334 1.00 0.00 N ATOM 391 CA GLN A 30 2.504 5.012 -3.154 1.00 0.00 C ATOM 392 C GLN A 30 3.403 4.080 -2.348 1.00 0.00 C ATOM 393 O GLN A 30 4.331 4.526 -1.673 1.00 0.00 O ATOM 394 CB GLN A 30 1.358 5.518 -2.276 1.00 0.00 C ATOM 395 CG GLN A 30 0.641 4.415 -1.516 1.00 0.00 C ATOM 396 CD GLN A 30 -0.194 4.945 -0.367 1.00 0.00 C ATOM 397 OE1 GLN A 30 -1.398 4.699 -0.294 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.444 5.678 0.539 1.00 0.00 N ATOM 0 H GLN A 30 0.970 4.182 -4.318 1.00 0.00 H new ATOM 0 HA GLN A 30 3.099 5.862 -3.489 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.751 6.243 -1.563 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.637 6.044 -2.902 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.001 3.864 -2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.376 3.708 -1.130 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.443 5.857 0.439 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.065 6.062 1.335 1.00 0.00 H new ATOM 407 N HIS A 31 3.122 2.783 -2.424 1.00 0.00 N ATOM 408 CA HIS A 31 3.905 1.787 -1.701 1.00 0.00 C ATOM 409 C HIS A 31 5.275 1.602 -2.347 1.00 0.00 C ATOM 410 O HIS A 31 6.296 1.571 -1.659 1.00 0.00 O ATOM 411 CB HIS A 31 3.162 0.452 -1.663 1.00 0.00 C ATOM 412 CG HIS A 31 4.070 -0.738 -1.610 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.477 -1.322 -0.429 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.648 -1.455 -2.601 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.268 -2.345 -0.696 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.388 -2.448 -2.007 1.00 0.00 N ATOM 0 H HIS A 31 2.358 2.397 -2.979 1.00 0.00 H new ATOM 0 HA HIS A 31 4.048 2.143 -0.681 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.505 0.436 -0.794 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.526 0.374 -2.545 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.546 -1.279 -3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.737 -2.988 0.034 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.940 -3.151 -2.499 1.00 0.00 H new ATOM 424 N GLN A 32 5.289 1.478 -3.670 1.00 0.00 N ATOM 425 CA GLN A 32 6.534 1.294 -4.407 1.00 0.00 C ATOM 426 C GLN A 32 7.558 2.355 -4.018 1.00 0.00 C ATOM 427 O GLN A 32 8.765 2.118 -4.076 1.00 0.00 O ATOM 428 CB GLN A 32 6.273 1.348 -5.913 1.00 0.00 C ATOM 429 CG GLN A 32 5.141 0.440 -6.366 1.00 0.00 C ATOM 430 CD GLN A 32 5.330 -0.066 -7.783 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.433 -0.023 -8.327 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.251 -0.549 -8.388 1.00 0.00 N ATOM 0 H GLN A 32 4.453 1.502 -4.254 1.00 0.00 H new ATOM 0 HA GLN A 32 6.937 0.314 -4.151 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.040 2.374 -6.197 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.185 1.070 -6.442 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.068 -0.410 -5.687 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.197 0.982 -6.301 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.356 -0.565 -7.899 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.317 -0.904 -9.342 1.00 0.00 H new ATOM 441 N ARG A 33 7.069 3.526 -3.623 1.00 0.00 N ATOM 442 CA ARG A 33 7.942 4.624 -3.227 1.00 0.00 C ATOM 443 C ARG A 33 8.923 4.177 -2.147 1.00 0.00 C ATOM 444 O ARG A 33 9.988 4.771 -1.977 1.00 0.00 O ATOM 445 CB ARG A 33 7.113 5.806 -2.720 1.00 0.00 C ATOM 446 CG ARG A 33 5.984 6.204 -3.656 1.00 0.00 C ATOM 447 CD ARG A 33 5.547 7.641 -3.422 1.00 0.00 C ATOM 448 NE ARG A 33 4.177 7.876 -3.870 1.00 0.00 N ATOM 449 CZ ARG A 33 3.420 8.874 -3.428 1.00 0.00 C ATOM 450 NH1 ARG A 33 3.897 9.725 -2.530 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.183 9.023 -3.884 1.00 0.00 N ATOM 0 H ARG A 33 6.073 3.739 -3.569 1.00 0.00 H new ATOM 0 HA ARG A 33 8.510 4.937 -4.103 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.694 5.554 -1.746 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.770 6.663 -2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.308 6.085 -4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.135 5.536 -3.509 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.627 7.876 -2.361 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.222 8.316 -3.949 1.00 0.00 H new ATOM 0 HE ARG A 33 3.780 7.239 -4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.847 9.614 -2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.313 10.490 -2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.812 8.371 -4.575 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.603 9.790 -3.544 1.00 0.00 H new ATOM 465 N ILE A 34 8.556 3.127 -1.420 1.00 0.00 N ATOM 466 CA ILE A 34 9.403 2.600 -0.357 1.00 0.00 C ATOM 467 C ILE A 34 10.675 1.981 -0.925 1.00 0.00 C ATOM 468 O ILE A 34 11.756 2.119 -0.350 1.00 0.00 O ATOM 469 CB ILE A 34 8.661 1.543 0.483 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.616 0.208 -0.263 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.254 2.020 0.812 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.996 -0.913 0.542 1.00 0.00 C ATOM 0 H ILE A 34 7.678 2.624 -1.548 1.00 0.00 H new ATOM 0 HA ILE A 34 9.666 3.442 0.284 1.00 0.00 H new ATOM 0 HB ILE A 34 9.202 1.398 1.418 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.052 0.336 -1.187 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.630 -0.076 -0.545 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.743 1.262 1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.308 2.950 1.379 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.702 2.190 -0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.997 -1.829 -0.049 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.573 -1.068 1.454 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.971 -0.650 0.802 1.00 0.00 H new ATOM 484 N HIS A 35 10.540 1.298 -2.058 1.00 0.00 N ATOM 485 CA HIS A 35 11.680 0.659 -2.706 1.00 0.00 C ATOM 486 C HIS A 35 12.528 1.686 -3.451 1.00 0.00 C ATOM 487 O HIS A 35 13.748 1.733 -3.293 1.00 0.00 O ATOM 488 CB HIS A 35 11.202 -0.424 -3.673 1.00 0.00 C ATOM 489 CG HIS A 35 10.285 -1.427 -3.044 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.662 -2.235 -1.992 1.00 0.00 N ATOM 491 CD2 HIS A 35 9.001 -1.749 -3.323 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.649 -3.012 -1.652 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.629 -2.737 -2.444 1.00 0.00 N ATOM 0 H HIS A 35 9.653 1.173 -2.546 1.00 0.00 H new ATOM 0 HA HIS A 35 12.295 0.199 -1.933 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.690 0.049 -4.511 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.069 -0.943 -4.082 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.579 -2.233 -1.546 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.384 -1.311 -4.093 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.654 -3.747 -0.861 1.00 0.00 H new