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 15 CYS SG : rot 120:sc= 0.415 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.796 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.18! C(o=-8.1!,f=-8.8!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.52! C(o=-8.1!,f=-11!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0371 X(o=-0.037,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0215 (180deg=-0.255) USER MOD Single : A 27 ASN : amide:sc= -2.05 X(o=-2.1,f=-2.5!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 32 GLN : amide:sc= -0.616 K(o=-0.62,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.544 -9.109 -4.077 1.00 0.00 N ATOM 88 CA GLU A 10 -9.104 -9.307 -3.959 1.00 0.00 C ATOM 89 C GLU A 10 -8.341 -8.162 -4.619 1.00 0.00 C ATOM 90 O GLU A 10 -8.937 -7.271 -5.224 1.00 0.00 O ATOM 91 CB GLU A 10 -8.696 -10.638 -4.594 1.00 0.00 C ATOM 92 CG GLU A 10 -8.834 -11.827 -3.657 1.00 0.00 C ATOM 93 CD GLU A 10 -7.645 -11.980 -2.729 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.620 -12.545 -3.166 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.739 -11.535 -1.566 1.00 0.00 O ATOM 0 HA GLU A 10 -8.852 -9.326 -2.899 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.308 -10.811 -5.480 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.661 -10.569 -4.930 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.741 -11.713 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.950 -12.737 -4.246 1.00 0.00 H new ATOM 102 N LYS A 11 -7.018 -8.192 -4.497 1.00 0.00 N ATOM 103 CA LYS A 11 -6.172 -7.158 -5.081 1.00 0.00 C ATOM 104 C LYS A 11 -5.444 -7.684 -6.314 1.00 0.00 C ATOM 105 O LYS A 11 -4.533 -8.507 -6.223 1.00 0.00 O ATOM 106 CB LYS A 11 -5.157 -6.659 -4.050 1.00 0.00 C ATOM 107 CG LYS A 11 -5.782 -6.259 -2.725 1.00 0.00 C ATOM 108 CD LYS A 11 -4.802 -6.418 -1.575 1.00 0.00 C ATOM 109 CE LYS A 11 -5.445 -6.068 -0.242 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.505 -6.266 0.896 1.00 0.00 N ATOM 0 H LYS A 11 -6.508 -8.922 -3.999 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.811 -6.328 -5.384 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.418 -7.440 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.623 -5.803 -4.463 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.117 -5.223 -2.778 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.665 -6.871 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.437 -7.445 -1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.936 -5.777 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.779 -5.031 -0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.331 -6.685 -0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.981 -6.017 1.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.206 -7.261 0.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.671 -5.658 0.767 1.00 0.00 H new ATOM 124 N PRO A 12 -5.851 -7.197 -7.496 1.00 0.00 N ATOM 125 CA PRO A 12 -5.249 -7.603 -8.769 1.00 0.00 C ATOM 126 C PRO A 12 -3.828 -7.076 -8.932 1.00 0.00 C ATOM 127 O PRO A 12 -2.979 -7.730 -9.539 1.00 0.00 O ATOM 128 CB PRO A 12 -6.175 -6.976 -9.815 1.00 0.00 C ATOM 129 CG PRO A 12 -6.796 -5.812 -9.122 1.00 0.00 C ATOM 130 CD PRO A 12 -6.931 -6.213 -7.679 1.00 0.00 C ATOM 0 HA PRO A 12 -5.162 -8.686 -8.851 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.619 -6.661 -10.698 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.931 -7.686 -10.151 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.176 -4.921 -9.223 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.768 -5.574 -9.554 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.814 -5.359 -7.012 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.909 -6.647 -7.472 1.00 0.00 H new ATOM 138 N TYR A 13 -3.574 -5.892 -8.386 1.00 0.00 N ATOM 139 CA TYR A 13 -2.255 -5.277 -8.473 1.00 0.00 C ATOM 140 C TYR A 13 -1.331 -5.814 -7.385 1.00 0.00 C ATOM 141 O TYR A 13 -1.637 -5.727 -6.196 1.00 0.00 O ATOM 142 CB TYR A 13 -2.370 -3.756 -8.354 1.00 0.00 C ATOM 143 CG TYR A 13 -3.465 -3.163 -9.212 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.762 -3.038 -8.729 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.203 -2.727 -10.505 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.766 -2.497 -9.509 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.200 -2.183 -11.291 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.480 -2.071 -10.789 1.00 0.00 C ATOM 149 OH TYR A 13 -6.477 -1.531 -11.569 1.00 0.00 O ATOM 0 H TYR A 13 -4.264 -5.339 -7.878 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.828 -5.528 -9.444 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.554 -3.494 -7.312 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.417 -3.305 -8.632 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.989 -3.369 -7.727 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.203 -2.815 -10.902 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.769 -2.408 -9.118 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.979 -1.847 -12.293 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.110 -1.280 -12.442 1.00 0.00 H new ATOM 159 N ARG A 14 -0.198 -6.370 -7.802 1.00 0.00 N ATOM 160 CA ARG A 14 0.772 -6.923 -6.865 1.00 0.00 C ATOM 161 C ARG A 14 2.170 -6.377 -7.143 1.00 0.00 C ATOM 162 O ARG A 14 2.706 -6.545 -8.239 1.00 0.00 O ATOM 163 CB ARG A 14 0.783 -8.450 -6.950 1.00 0.00 C ATOM 164 CG ARG A 14 1.144 -9.131 -5.640 1.00 0.00 C ATOM 165 CD ARG A 14 1.090 -10.646 -5.766 1.00 0.00 C ATOM 166 NE ARG A 14 1.198 -11.307 -4.469 1.00 0.00 N ATOM 167 CZ ARG A 14 0.189 -11.411 -3.611 1.00 0.00 C ATOM 168 NH1 ARG A 14 -0.997 -10.899 -3.911 1.00 0.00 N ATOM 169 NH2 ARG A 14 0.365 -12.028 -2.449 1.00 0.00 N ATOM 0 H ARG A 14 0.071 -6.449 -8.783 1.00 0.00 H new ATOM 0 HA ARG A 14 0.478 -6.624 -5.859 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.200 -8.795 -7.270 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.494 -8.758 -7.717 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.145 -8.826 -5.334 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.458 -8.805 -4.858 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.155 -10.937 -6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.898 -10.985 -6.414 1.00 0.00 H new ATOM 0 HE ARG A 14 2.097 -11.711 -4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.137 -10.424 -4.803 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.770 -10.981 -3.250 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.276 -12.423 -2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.410 -12.107 -1.791 1.00 0.00 H new ATOM 183 N CYS A 15 2.754 -5.723 -6.145 1.00 0.00 N ATOM 184 CA CYS A 15 4.088 -5.151 -6.282 1.00 0.00 C ATOM 185 C CYS A 15 5.062 -6.174 -6.860 1.00 0.00 C ATOM 186 O CYS A 15 4.887 -7.380 -6.689 1.00 0.00 O ATOM 187 CB CYS A 15 4.596 -4.658 -4.925 1.00 0.00 C ATOM 188 SG CYS A 15 6.383 -4.306 -4.884 1.00 0.00 S ATOM 0 H CYS A 15 2.324 -5.576 -5.232 1.00 0.00 H new ATOM 0 HA CYS A 15 4.025 -4.307 -6.968 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.052 -3.754 -4.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.367 -5.409 -4.169 1.00 0.00 H new ATOM 0 HG CYS A 15 6.572 -3.056 -4.580 1.00 0.00 H new ATOM 193 N GLY A 16 6.089 -5.683 -7.547 1.00 0.00 N ATOM 194 CA GLY A 16 7.075 -6.567 -8.141 1.00 0.00 C ATOM 195 C GLY A 16 8.315 -6.712 -7.281 1.00 0.00 C ATOM 196 O GLY A 16 8.955 -7.763 -7.277 1.00 0.00 O ATOM 0 H GLY A 16 6.256 -4.689 -7.703 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.630 -7.549 -8.300 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.359 -6.184 -9.121 1.00 0.00 H new ATOM 200 N GLU A 17 8.656 -5.653 -6.553 1.00 0.00 N ATOM 201 CA GLU A 17 9.830 -5.668 -5.688 1.00 0.00 C ATOM 202 C GLU A 17 9.677 -6.707 -4.581 1.00 0.00 C ATOM 203 O GLU A 17 10.364 -7.728 -4.573 1.00 0.00 O ATOM 204 CB GLU A 17 10.057 -4.284 -5.076 1.00 0.00 C ATOM 205 CG GLU A 17 11.517 -3.979 -4.787 1.00 0.00 C ATOM 206 CD GLU A 17 12.334 -3.786 -6.050 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.982 -2.897 -6.854 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.324 -4.524 -6.236 1.00 0.00 O ATOM 0 H GLU A 17 8.137 -4.775 -6.545 1.00 0.00 H new ATOM 0 HA GLU A 17 10.694 -5.935 -6.296 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.664 -3.527 -5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.488 -4.208 -4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.582 -3.079 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.946 -4.793 -4.202 1.00 0.00 H new ATOM 215 N CYS A 18 8.771 -6.438 -3.647 1.00 0.00 N ATOM 216 CA CYS A 18 8.527 -7.347 -2.533 1.00 0.00 C ATOM 217 C CYS A 18 7.448 -8.365 -2.889 1.00 0.00 C ATOM 218 O CYS A 18 7.589 -9.557 -2.617 1.00 0.00 O ATOM 219 CB CYS A 18 8.112 -6.562 -1.288 1.00 0.00 C ATOM 220 SG CYS A 18 6.568 -5.616 -1.485 1.00 0.00 S ATOM 0 H CYS A 18 8.193 -5.597 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 18 9.453 -7.883 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.996 -7.256 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.915 -5.875 -1.021 1.00 0.00 H new ATOM 0 HG CYS A 18 6.488 -5.164 -2.701 1.00 0.00 H new ATOM 225 N GLY A 19 6.368 -7.886 -3.501 1.00 0.00 N ATOM 226 CA GLY A 19 5.281 -8.767 -3.884 1.00 0.00 C ATOM 227 C GLY A 19 3.981 -8.421 -3.186 1.00 0.00 C ATOM 228 O GLY A 19 3.062 -9.239 -3.127 1.00 0.00 O ATOM 0 H GLY A 19 6.227 -6.904 -3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.136 -8.712 -4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.552 -9.797 -3.650 1.00 0.00 H new ATOM 232 N LYS A 20 3.902 -7.206 -2.654 1.00 0.00 N ATOM 233 CA LYS A 20 2.705 -6.752 -1.956 1.00 0.00 C ATOM 234 C LYS A 20 1.505 -6.721 -2.896 1.00 0.00 C ATOM 235 O LYS A 20 1.599 -7.136 -4.051 1.00 0.00 O ATOM 236 CB LYS A 20 2.935 -5.362 -1.358 1.00 0.00 C ATOM 237 CG LYS A 20 3.430 -5.391 0.077 1.00 0.00 C ATOM 238 CD LYS A 20 3.008 -4.145 0.838 1.00 0.00 C ATOM 239 CE LYS A 20 3.263 -4.290 2.330 1.00 0.00 C ATOM 240 NZ LYS A 20 3.466 -2.970 2.989 1.00 0.00 N ATOM 0 H LYS A 20 4.654 -6.517 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 20 2.495 -7.457 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.659 -4.827 -1.972 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.003 -4.799 -1.400 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.039 -6.275 0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.517 -5.473 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.554 -3.282 0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.949 -3.953 0.666 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.420 -4.802 2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.142 -4.914 2.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.637 -3.112 4.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.286 -2.492 2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.617 -2.383 2.859 1.00 0.00 H new ATOM 254 N ALA A 21 0.379 -6.225 -2.395 1.00 0.00 N ATOM 255 CA ALA A 21 -0.838 -6.137 -3.192 1.00 0.00 C ATOM 256 C ALA A 21 -1.728 -4.995 -2.711 1.00 0.00 C ATOM 257 O ALA A 21 -1.604 -4.535 -1.576 1.00 0.00 O ATOM 258 CB ALA A 21 -1.597 -7.455 -3.146 1.00 0.00 C ATOM 0 H ALA A 21 0.284 -5.878 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.552 -5.931 -4.224 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.504 -7.374 -3.746 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.968 -8.251 -3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.864 -7.685 -2.115 1.00 0.00 H new ATOM 264 N PHE A 22 -2.624 -4.543 -3.581 1.00 0.00 N ATOM 265 CA PHE A 22 -3.534 -3.453 -3.246 1.00 0.00 C ATOM 266 C PHE A 22 -4.749 -3.456 -4.168 1.00 0.00 C ATOM 267 O PHE A 22 -4.636 -3.738 -5.360 1.00 0.00 O ATOM 268 CB PHE A 22 -2.810 -2.109 -3.340 1.00 0.00 C ATOM 269 CG PHE A 22 -1.530 -2.060 -2.556 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.367 -2.610 -3.068 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.492 -1.465 -1.305 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.813 -2.567 -2.349 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.315 -1.418 -0.581 1.00 0.00 C ATOM 274 CZ PHE A 22 0.838 -1.970 -1.103 1.00 0.00 C ATOM 0 H PHE A 22 -2.740 -4.914 -4.524 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.878 -3.601 -2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.594 -1.895 -4.387 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.475 -1.322 -2.984 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.382 -3.078 -4.041 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.391 -1.033 -0.891 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.713 -2.999 -2.760 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.297 -0.950 0.392 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.758 -1.935 -0.538 1.00 0.00 H new ATOM 284 N ALA A 23 -5.912 -3.139 -3.606 1.00 0.00 N ATOM 285 CA ALA A 23 -7.148 -3.103 -4.377 1.00 0.00 C ATOM 286 C ALA A 23 -7.120 -1.980 -5.408 1.00 0.00 C ATOM 287 O ALA A 23 -7.690 -2.105 -6.491 1.00 0.00 O ATOM 288 CB ALA A 23 -8.344 -2.942 -3.450 1.00 0.00 C ATOM 0 H ALA A 23 -6.023 -2.904 -2.620 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.241 -4.048 -4.911 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.260 -2.917 -4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.382 -3.782 -2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.247 -2.012 -2.889 1.00 0.00 H new ATOM 294 N GLN A 24 -6.454 -0.883 -5.062 1.00 0.00 N ATOM 295 CA GLN A 24 -6.353 0.263 -5.958 1.00 0.00 C ATOM 296 C GLN A 24 -4.895 0.619 -6.226 1.00 0.00 C ATOM 297 O GLN A 24 -4.039 0.475 -5.352 1.00 0.00 O ATOM 298 CB GLN A 24 -7.083 1.468 -5.362 1.00 0.00 C ATOM 299 CG GLN A 24 -8.571 1.494 -5.674 1.00 0.00 C ATOM 300 CD GLN A 24 -9.362 2.313 -4.674 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.921 3.357 -5.013 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.415 1.844 -3.433 1.00 0.00 N ATOM 0 H GLN A 24 -5.977 -0.764 -4.168 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.821 -0.006 -6.905 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.947 1.466 -4.281 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.625 2.382 -5.739 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.722 1.903 -6.673 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.954 0.474 -5.686 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.937 0.975 -3.195 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.934 2.353 -2.717 1.00 0.00 H new ATOM 311 N LYS A 25 -4.617 1.083 -7.439 1.00 0.00 N ATOM 312 CA LYS A 25 -3.262 1.460 -7.824 1.00 0.00 C ATOM 313 C LYS A 25 -2.725 2.559 -6.913 1.00 0.00 C ATOM 314 O LYS A 25 -1.638 2.435 -6.349 1.00 0.00 O ATOM 315 CB LYS A 25 -3.235 1.931 -9.280 1.00 0.00 C ATOM 316 CG LYS A 25 -2.968 0.815 -10.275 1.00 0.00 C ATOM 317 CD LYS A 25 -1.560 0.263 -10.128 1.00 0.00 C ATOM 318 CE LYS A 25 -0.512 1.346 -10.334 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.703 2.065 -11.624 1.00 0.00 N ATOM 0 H LYS A 25 -5.313 1.207 -8.174 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.624 0.582 -7.721 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.190 2.399 -9.519 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.468 2.697 -9.391 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.692 0.013 -10.127 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.109 1.189 -11.289 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.442 -0.175 -9.137 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.405 -0.537 -10.851 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.560 2.059 -9.511 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.482 0.899 -10.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.149 2.621 -11.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.869 1.375 -12.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.522 2.702 -11.549 1.00 0.00 H new ATOM 333 N ALA A 26 -3.493 3.635 -6.774 1.00 0.00 N ATOM 334 CA ALA A 26 -3.095 4.754 -5.929 1.00 0.00 C ATOM 335 C ALA A 26 -2.488 4.264 -4.619 1.00 0.00 C ATOM 336 O ALA A 26 -1.614 4.915 -4.047 1.00 0.00 O ATOM 337 CB ALA A 26 -4.288 5.658 -5.654 1.00 0.00 C ATOM 0 H ALA A 26 -4.394 3.755 -7.236 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.334 5.326 -6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.976 6.489 -5.022 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.677 6.044 -6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.067 5.089 -5.147 1.00 0.00 H new ATOM 343 N ASN A 27 -2.957 3.113 -4.148 1.00 0.00 N ATOM 344 CA ASN A 27 -2.460 2.536 -2.904 1.00 0.00 C ATOM 345 C ASN A 27 -1.135 1.815 -3.130 1.00 0.00 C ATOM 346 O ASN A 27 -0.272 1.790 -2.251 1.00 0.00 O ATOM 347 CB ASN A 27 -3.489 1.566 -2.321 1.00 0.00 C ATOM 348 CG ASN A 27 -3.175 1.183 -0.888 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.078 1.438 -0.391 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.140 0.567 -0.215 1.00 0.00 N ATOM 0 H ASN A 27 -3.681 2.561 -4.609 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.295 3.348 -2.196 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.479 2.021 -2.364 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.525 0.666 -2.935 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.987 0.285 0.753 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.034 0.375 -0.666 1.00 0.00 H new ATOM 357 N LEU A 28 -0.980 1.231 -4.313 1.00 0.00 N ATOM 358 CA LEU A 28 0.241 0.509 -4.655 1.00 0.00 C ATOM 359 C LEU A 28 1.349 1.476 -5.062 1.00 0.00 C ATOM 360 O LEU A 28 2.450 1.443 -4.511 1.00 0.00 O ATOM 361 CB LEU A 28 -0.029 -0.481 -5.790 1.00 0.00 C ATOM 362 CG LEU A 28 1.189 -0.919 -6.603 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.111 -1.784 -5.759 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.754 -1.664 -7.856 1.00 0.00 C ATOM 0 H LEU A 28 -1.684 1.243 -5.051 1.00 0.00 H new ATOM 0 HA LEU A 28 0.568 -0.040 -3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.497 -1.370 -5.366 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.753 -0.034 -6.471 1.00 0.00 H new ATOM 0 HG LEU A 28 1.738 -0.028 -6.907 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.972 -2.086 -6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.450 -1.216 -4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.572 -2.670 -5.424 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.634 -1.968 -8.422 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.181 -2.547 -7.574 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.135 -1.011 -8.471 1.00 0.00 H new ATOM 376 N THR A 29 1.050 2.337 -6.029 1.00 0.00 N ATOM 377 CA THR A 29 2.020 3.314 -6.509 1.00 0.00 C ATOM 378 C THR A 29 2.728 4.002 -5.347 1.00 0.00 C ATOM 379 O THR A 29 3.947 4.168 -5.363 1.00 0.00 O ATOM 380 CB THR A 29 1.350 4.383 -7.393 1.00 0.00 C ATOM 381 OG1 THR A 29 0.918 3.798 -8.626 1.00 0.00 O ATOM 382 CG2 THR A 29 2.310 5.529 -7.678 1.00 0.00 C ATOM 0 H THR A 29 0.144 2.378 -6.496 1.00 0.00 H new ATOM 0 HA THR A 29 2.751 2.767 -7.104 1.00 0.00 H new ATOM 0 HB THR A 29 0.487 4.778 -6.857 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.492 4.483 -9.182 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.815 6.271 -8.304 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.614 5.991 -6.739 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.190 5.147 -8.196 1.00 0.00 H new ATOM 390 N GLN A 30 1.955 4.401 -4.342 1.00 0.00 N ATOM 391 CA GLN A 30 2.510 5.071 -3.172 1.00 0.00 C ATOM 392 C GLN A 30 3.409 4.128 -2.379 1.00 0.00 C ATOM 393 O GLN A 30 4.359 4.561 -1.726 1.00 0.00 O ATOM 394 CB GLN A 30 1.386 5.596 -2.277 1.00 0.00 C ATOM 395 CG GLN A 30 0.677 4.506 -1.489 1.00 0.00 C ATOM 396 CD GLN A 30 -0.098 5.052 -0.306 1.00 0.00 C ATOM 397 OE1 GLN A 30 -1.329 5.078 -0.314 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.621 5.493 0.721 1.00 0.00 N ATOM 0 H GLN A 30 0.944 4.272 -4.315 1.00 0.00 H new ATOM 0 HA GLN A 30 3.112 5.911 -3.518 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.798 6.327 -1.581 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.656 6.120 -2.894 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.005 3.971 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.411 3.783 -1.135 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.640 5.453 0.685 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.154 5.872 1.545 1.00 0.00 H new ATOM 407 N HIS A 31 3.102 2.836 -2.439 1.00 0.00 N ATOM 408 CA HIS A 31 3.882 1.831 -1.727 1.00 0.00 C ATOM 409 C HIS A 31 5.248 1.640 -2.379 1.00 0.00 C ATOM 410 O HIS A 31 6.270 1.582 -1.696 1.00 0.00 O ATOM 411 CB HIS A 31 3.130 0.500 -1.693 1.00 0.00 C ATOM 412 CG HIS A 31 4.030 -0.697 -1.682 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.494 -1.279 -0.521 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.551 -1.423 -2.699 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.262 -2.310 -0.824 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.313 -2.419 -2.140 1.00 0.00 N ATOM 0 H HIS A 31 2.318 2.461 -2.974 1.00 0.00 H new ATOM 0 HA HIS A 31 4.032 2.181 -0.706 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.494 0.474 -0.808 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.472 0.442 -2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.396 -1.251 -3.754 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.763 -2.954 -0.117 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.834 -3.128 -2.657 1.00 0.00 H new ATOM 424 N GLN A 32 5.256 1.542 -3.705 1.00 0.00 N ATOM 425 CA GLN A 32 6.497 1.356 -4.448 1.00 0.00 C ATOM 426 C GLN A 32 7.532 2.403 -4.051 1.00 0.00 C ATOM 427 O GLN A 32 8.736 2.175 -4.168 1.00 0.00 O ATOM 428 CB GLN A 32 6.230 1.431 -5.953 1.00 0.00 C ATOM 429 CG GLN A 32 5.100 0.526 -6.417 1.00 0.00 C ATOM 430 CD GLN A 32 5.246 0.108 -7.866 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.277 0.350 -8.494 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.211 -0.525 -8.407 1.00 0.00 N ATOM 0 H GLN A 32 4.419 1.588 -4.286 1.00 0.00 H new ATOM 0 HA GLN A 32 6.893 0.370 -4.204 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.993 2.461 -6.220 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.141 1.164 -6.489 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.070 -0.363 -5.787 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.149 1.042 -6.286 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.376 -0.705 -7.850 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.252 -0.831 -9.379 1.00 0.00 H new ATOM 441 N ARG A 33 7.055 3.550 -3.580 1.00 0.00 N ATOM 442 CA ARG A 33 7.940 4.633 -3.166 1.00 0.00 C ATOM 443 C ARG A 33 8.926 4.154 -2.104 1.00 0.00 C ATOM 444 O ARG A 33 9.955 4.788 -1.868 1.00 0.00 O ATOM 445 CB ARG A 33 7.124 5.809 -2.625 1.00 0.00 C ATOM 446 CG ARG A 33 6.047 6.293 -3.582 1.00 0.00 C ATOM 447 CD ARG A 33 5.736 7.767 -3.370 1.00 0.00 C ATOM 448 NE ARG A 33 6.598 8.629 -4.174 1.00 0.00 N ATOM 449 CZ ARG A 33 6.726 9.936 -3.969 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.053 10.526 -2.992 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.530 10.654 -4.743 1.00 0.00 N ATOM 0 H ARG A 33 6.061 3.754 -3.475 1.00 0.00 H new ATOM 0 HA ARG A 33 8.504 4.961 -4.039 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.657 5.515 -1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.798 6.636 -2.401 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.373 6.133 -4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.141 5.704 -3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.693 7.958 -3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.857 8.015 -2.316 1.00 0.00 H new ATOM 0 HE ARG A 33 7.131 8.205 -4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.435 9.977 -2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.153 11.529 -2.837 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.050 10.203 -5.496 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.628 11.657 -4.585 1.00 0.00 H new ATOM 465 N ILE A 34 8.604 3.032 -1.469 1.00 0.00 N ATOM 466 CA ILE A 34 9.462 2.468 -0.434 1.00 0.00 C ATOM 467 C ILE A 34 10.698 1.813 -1.041 1.00 0.00 C ATOM 468 O ILE A 34 11.772 1.813 -0.439 1.00 0.00 O ATOM 469 CB ILE A 34 8.709 1.428 0.416 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.577 0.110 -0.349 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.338 1.958 0.809 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.939 -0.997 0.459 1.00 0.00 C ATOM 0 H ILE A 34 7.756 2.496 -1.653 1.00 0.00 H new ATOM 0 HA ILE A 34 9.769 3.295 0.206 1.00 0.00 H new ATOM 0 HB ILE A 34 9.280 1.242 1.326 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.985 0.279 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.566 -0.212 -0.674 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.818 1.212 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.454 2.874 1.389 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.758 2.169 -0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.878 -1.901 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.542 -1.194 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.936 -0.695 0.762 1.00 0.00 H new ATOM 484 N HIS A 35 10.539 1.257 -2.238 1.00 0.00 N ATOM 485 CA HIS A 35 11.644 0.600 -2.928 1.00 0.00 C ATOM 486 C HIS A 35 12.420 1.598 -3.782 1.00 0.00 C ATOM 487 O HIS A 35 13.012 1.233 -4.799 1.00 0.00 O ATOM 488 CB HIS A 35 11.120 -0.539 -3.803 1.00 0.00 C ATOM 489 CG HIS A 35 10.194 -1.470 -3.083 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.595 -2.266 -2.031 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.878 -1.729 -3.268 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.566 -2.975 -1.601 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.512 -2.667 -2.335 1.00 0.00 N ATOM 0 H HIS A 35 9.657 1.248 -2.750 1.00 0.00 H new ATOM 0 HA HIS A 35 12.318 0.190 -2.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.601 -0.116 -4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.966 -1.108 -4.190 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.538 -2.302 -1.645 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.236 -1.281 -4.012 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.584 -3.685 -0.788 1.00 0.00 H new