USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 200 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 130:sc=0.000258 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.314 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.27 K(o=-1.6,f=-3.2) USER MOD Set 1.4: A 32 GLN : amide:sc=-0.00706 K(o=-1.6,f=-2.2) USER MOD Set 1.5: A 35 HIS : no HE2:sc= 0.0364 K(o=-1.6,f=-2.4) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 THR OG1 : rot -69:sc= 0.965! USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.114) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc=-0.000103 (180deg=-0.115) USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= -0.387 (180deg=-1.38!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.372 X(o=-0.37,f=-0.003) USER MOD Single : A 30 GLN : amide:sc= -2.64 K(o=-2.6,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.414 -10.661 3.647 1.00 0.00 N ATOM 103 CA LYS A 11 -11.025 -9.338 3.592 1.00 0.00 C ATOM 104 C LYS A 11 -10.910 -8.744 2.191 1.00 0.00 C ATOM 105 O LYS A 11 -9.917 -8.935 1.490 1.00 0.00 O ATOM 106 CB LYS A 11 -10.364 -8.405 4.609 1.00 0.00 C ATOM 107 CG LYS A 11 -10.563 -8.839 6.051 1.00 0.00 C ATOM 108 CD LYS A 11 -9.638 -9.987 6.420 1.00 0.00 C ATOM 109 CE LYS A 11 -9.527 -10.150 7.929 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.522 -9.221 8.515 1.00 0.00 N ATOM 0 HA LYS A 11 -12.082 -9.443 3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.296 -8.350 4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.766 -7.400 4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.379 -7.994 6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.599 -9.143 6.201 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.010 -10.912 5.979 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.649 -9.809 5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.500 -9.968 8.386 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.251 -11.178 8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.583 -9.253 9.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.568 -9.508 8.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.712 -8.253 8.187 1.00 0.00 H new ATOM 124 N PRO A 12 -11.949 -8.005 1.774 1.00 0.00 N ATOM 125 CA PRO A 12 -11.987 -7.366 0.455 1.00 0.00 C ATOM 126 C PRO A 12 -10.995 -6.214 0.341 1.00 0.00 C ATOM 127 O PRO A 12 -10.930 -5.537 -0.686 1.00 0.00 O ATOM 128 CB PRO A 12 -13.423 -6.847 0.354 1.00 0.00 C ATOM 129 CG PRO A 12 -13.860 -6.662 1.766 1.00 0.00 C ATOM 130 CD PRO A 12 -13.166 -7.735 2.558 1.00 0.00 C ATOM 0 HA PRO A 12 -11.712 -8.058 -0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.467 -5.909 -0.200 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -14.064 -7.556 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.590 -5.671 2.131 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.943 -6.750 1.854 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.928 -7.399 3.567 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.786 -8.626 2.657 1.00 0.00 H new ATOM 138 N TYR A 13 -10.223 -5.996 1.400 1.00 0.00 N ATOM 139 CA TYR A 13 -9.236 -4.923 1.418 1.00 0.00 C ATOM 140 C TYR A 13 -7.943 -5.385 2.085 1.00 0.00 C ATOM 141 O TYR A 13 -7.965 -5.974 3.165 1.00 0.00 O ATOM 142 CB TYR A 13 -9.792 -3.701 2.151 1.00 0.00 C ATOM 143 CG TYR A 13 -11.127 -3.232 1.618 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.216 -2.561 0.405 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.299 -3.459 2.328 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.433 -2.130 -0.086 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.521 -3.033 1.845 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.583 -2.368 0.638 1.00 0.00 C ATOM 149 OH TYR A 13 -14.797 -1.941 0.152 1.00 0.00 O ATOM 0 H TYR A 13 -10.262 -6.548 2.257 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.015 -4.649 0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.896 -3.939 3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.073 -2.885 2.077 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.318 -2.373 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.254 -3.978 3.274 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.484 -1.610 -1.031 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.423 -3.220 2.409 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.506 -2.188 0.781 1.00 0.00 H new ATOM 159 N GLU A 14 -6.818 -5.112 1.432 1.00 0.00 N ATOM 160 CA GLU A 14 -5.515 -5.499 1.960 1.00 0.00 C ATOM 161 C GLU A 14 -4.407 -4.641 1.357 1.00 0.00 C ATOM 162 O GLU A 14 -4.493 -4.214 0.205 1.00 0.00 O ATOM 163 CB GLU A 14 -5.243 -6.977 1.675 1.00 0.00 C ATOM 164 CG GLU A 14 -4.351 -7.643 2.709 1.00 0.00 C ATOM 165 CD GLU A 14 -4.492 -9.152 2.717 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.886 -9.716 1.674 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.209 -9.770 3.764 1.00 0.00 O ATOM 0 H GLU A 14 -6.783 -4.624 0.537 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.527 -5.341 3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.193 -7.510 1.630 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.778 -7.069 0.693 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.312 -7.380 2.510 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.594 -7.254 3.698 1.00 0.00 H new ATOM 174 N CYS A 15 -3.365 -4.391 2.144 1.00 0.00 N ATOM 175 CA CYS A 15 -2.240 -3.584 1.691 1.00 0.00 C ATOM 176 C CYS A 15 -1.288 -4.411 0.832 1.00 0.00 C ATOM 177 O CYS A 15 -0.739 -5.416 1.284 1.00 0.00 O ATOM 178 CB CYS A 15 -1.487 -3.002 2.889 1.00 0.00 C ATOM 179 SG CYS A 15 -0.038 -1.994 2.439 1.00 0.00 S ATOM 0 H CYS A 15 -3.278 -4.737 3.100 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.632 -2.767 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.174 -2.390 3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.162 -3.820 3.532 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.092 -0.854 3.062 1.00 0.00 H new ATOM 184 N LYS A 16 -1.096 -3.981 -0.411 1.00 0.00 N ATOM 185 CA LYS A 16 -0.210 -4.680 -1.334 1.00 0.00 C ATOM 186 C LYS A 16 1.220 -4.165 -1.210 1.00 0.00 C ATOM 187 O LYS A 16 1.965 -4.134 -2.189 1.00 0.00 O ATOM 188 CB LYS A 16 -0.702 -4.508 -2.773 1.00 0.00 C ATOM 189 CG LYS A 16 -2.175 -4.833 -2.956 1.00 0.00 C ATOM 190 CD LYS A 16 -3.048 -3.612 -2.725 1.00 0.00 C ATOM 191 CE LYS A 16 -4.410 -3.768 -3.385 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.326 -3.637 -4.866 1.00 0.00 N ATOM 0 H LYS A 16 -1.542 -3.151 -0.802 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.220 -5.739 -1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.524 -3.480 -3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.113 -5.149 -3.428 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.342 -5.215 -3.963 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.463 -5.624 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.177 -3.453 -1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.550 -2.727 -3.121 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.828 -4.742 -3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.093 -3.015 -2.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.279 -3.494 -5.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.727 -2.822 -5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.913 -4.503 -5.268 1.00 0.00 H new ATOM 206 N GLU A 17 1.597 -3.763 0.000 1.00 0.00 N ATOM 207 CA GLU A 17 2.939 -3.251 0.250 1.00 0.00 C ATOM 208 C GLU A 17 3.614 -4.023 1.380 1.00 0.00 C ATOM 209 O GLU A 17 4.831 -4.212 1.377 1.00 0.00 O ATOM 210 CB GLU A 17 2.884 -1.762 0.597 1.00 0.00 C ATOM 211 CG GLU A 17 1.889 -0.978 -0.241 1.00 0.00 C ATOM 212 CD GLU A 17 2.504 -0.426 -1.513 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.948 -1.233 -2.356 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.541 0.813 -1.664 1.00 0.00 O ATOM 0 H GLU A 17 0.993 -3.782 0.821 1.00 0.00 H new ATOM 0 HA GLU A 17 3.526 -3.384 -0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.625 -1.652 1.650 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.876 -1.330 0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.049 -1.623 -0.498 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.489 -0.155 0.352 1.00 0.00 H new ATOM 221 N CYS A 18 2.816 -4.466 2.345 1.00 0.00 N ATOM 222 CA CYS A 18 3.334 -5.217 3.483 1.00 0.00 C ATOM 223 C CYS A 18 2.496 -6.466 3.737 1.00 0.00 C ATOM 224 O CYS A 18 3.030 -7.538 4.020 1.00 0.00 O ATOM 225 CB CYS A 18 3.352 -4.338 4.735 1.00 0.00 C ATOM 226 SG CYS A 18 1.700 -3.846 5.322 1.00 0.00 S ATOM 0 H CYS A 18 1.807 -4.318 2.362 1.00 0.00 H new ATOM 0 HA CYS A 18 4.353 -5.526 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.865 -4.873 5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.934 -3.440 4.527 1.00 0.00 H new ATOM 0 HG CYS A 18 1.066 -3.231 4.368 1.00 0.00 H new ATOM 231 N GLY A 19 1.178 -6.320 3.634 1.00 0.00 N ATOM 232 CA GLY A 19 0.287 -7.443 3.856 1.00 0.00 C ATOM 233 C GLY A 19 -0.581 -7.261 5.085 1.00 0.00 C ATOM 234 O GLY A 19 -0.448 -7.998 6.063 1.00 0.00 O ATOM 0 H GLY A 19 0.712 -5.443 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.350 -7.576 2.982 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.876 -8.354 3.963 1.00 0.00 H new ATOM 238 N LYS A 20 -1.471 -6.277 5.038 1.00 0.00 N ATOM 239 CA LYS A 20 -2.365 -5.999 6.156 1.00 0.00 C ATOM 240 C LYS A 20 -3.803 -5.835 5.675 1.00 0.00 C ATOM 241 O LYS A 20 -4.105 -4.943 4.882 1.00 0.00 O ATOM 242 CB LYS A 20 -1.916 -4.735 6.893 1.00 0.00 C ATOM 243 CG LYS A 20 -2.256 -4.740 8.373 1.00 0.00 C ATOM 244 CD LYS A 20 -1.139 -5.352 9.200 1.00 0.00 C ATOM 245 CE LYS A 20 -1.324 -6.853 9.364 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.681 -7.192 9.875 1.00 0.00 N ATOM 0 H LYS A 20 -1.593 -5.658 4.237 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.323 -6.846 6.841 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.838 -4.621 6.777 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.381 -3.867 6.425 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.441 -3.719 8.708 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.177 -5.300 8.534 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.180 -5.153 8.722 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.110 -4.879 10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.164 -7.346 8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.571 -7.239 10.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.610 -7.974 10.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.093 -6.360 10.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.289 -7.479 9.082 1.00 0.00 H new ATOM 260 N ALA A 21 -4.687 -6.700 6.161 1.00 0.00 N ATOM 261 CA ALA A 21 -6.094 -6.648 5.783 1.00 0.00 C ATOM 262 C ALA A 21 -6.914 -5.890 6.822 1.00 0.00 C ATOM 263 O ALA A 21 -6.710 -6.049 8.025 1.00 0.00 O ATOM 264 CB ALA A 21 -6.643 -8.055 5.599 1.00 0.00 C ATOM 0 H ALA A 21 -4.454 -7.445 6.817 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.171 -6.113 4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.694 -8.001 5.317 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.083 -8.565 4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.546 -8.609 6.533 1.00 0.00 H new ATOM 270 N PHE A 22 -7.841 -5.064 6.348 1.00 0.00 N ATOM 271 CA PHE A 22 -8.691 -4.280 7.236 1.00 0.00 C ATOM 272 C PHE A 22 -10.166 -4.495 6.909 1.00 0.00 C ATOM 273 O PHE A 22 -10.577 -4.393 5.753 1.00 0.00 O ATOM 274 CB PHE A 22 -8.344 -2.793 7.127 1.00 0.00 C ATOM 275 CG PHE A 22 -6.898 -2.494 7.400 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.943 -2.667 6.412 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.494 -2.039 8.645 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.611 -2.391 6.659 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.164 -1.762 8.898 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.221 -1.940 7.905 1.00 0.00 C ATOM 0 H PHE A 22 -8.022 -4.920 5.355 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.512 -4.614 8.258 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.597 -2.441 6.127 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.962 -2.232 7.828 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.242 -3.022 5.437 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.227 -1.899 9.426 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.877 -2.528 5.879 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.862 -1.406 9.872 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.181 -1.727 8.102 1.00 0.00 H new ATOM 290 N SER A 23 -10.957 -4.794 7.934 1.00 0.00 N ATOM 291 CA SER A 23 -12.385 -5.028 7.756 1.00 0.00 C ATOM 292 C SER A 23 -13.023 -3.903 6.947 1.00 0.00 C ATOM 293 O SER A 23 -13.864 -4.146 6.083 1.00 0.00 O ATOM 294 CB SER A 23 -13.077 -5.151 9.115 1.00 0.00 C ATOM 295 OG SER A 23 -12.925 -3.964 9.874 1.00 0.00 O ATOM 0 H SER A 23 -10.633 -4.880 8.897 1.00 0.00 H new ATOM 0 HA SER A 23 -12.509 -5.962 7.208 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.137 -5.360 8.969 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.658 -5.994 9.665 1.00 0.00 H new ATOM 0 HG SER A 23 -13.377 -4.067 10.737 1.00 0.00 H new ATOM 301 N GLN A 24 -12.616 -2.671 7.236 1.00 0.00 N ATOM 302 CA GLN A 24 -13.148 -1.507 6.537 1.00 0.00 C ATOM 303 C GLN A 24 -12.086 -0.876 5.643 1.00 0.00 C ATOM 304 O GLN A 24 -10.888 -0.999 5.902 1.00 0.00 O ATOM 305 CB GLN A 24 -13.665 -0.475 7.541 1.00 0.00 C ATOM 306 CG GLN A 24 -14.993 -0.856 8.175 1.00 0.00 C ATOM 307 CD GLN A 24 -15.291 -0.059 9.430 1.00 0.00 C ATOM 308 OE1 GLN A 24 -14.559 -0.137 10.417 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.370 0.715 9.398 1.00 0.00 N ATOM 0 H GLN A 24 -11.920 -2.453 7.949 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.975 -1.839 5.909 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.922 -0.341 8.327 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.774 0.486 7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.794 -0.701 7.452 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.984 -1.919 8.418 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.948 0.749 8.559 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.620 1.275 10.213 1.00 0.00 H new ATOM 318 N THR A 25 -12.532 -0.200 4.589 1.00 0.00 N ATOM 319 CA THR A 25 -11.620 0.449 3.655 1.00 0.00 C ATOM 320 C THR A 25 -10.849 1.576 4.333 1.00 0.00 C ATOM 321 O THR A 25 -9.620 1.624 4.278 1.00 0.00 O ATOM 322 CB THR A 25 -12.373 1.017 2.438 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.246 0.021 1.893 1.00 0.00 O ATOM 324 CG2 THR A 25 -11.397 1.483 1.367 1.00 0.00 C ATOM 0 H THR A 25 -13.520 -0.088 4.361 1.00 0.00 H new ATOM 0 HA THR A 25 -10.919 -0.314 3.316 1.00 0.00 H new ATOM 0 HB THR A 25 -12.961 1.873 2.770 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.713 -0.692 1.482 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.952 1.880 0.517 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.753 2.262 1.776 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.786 0.641 1.040 1.00 0.00 H new ATOM 332 N THR A 26 -11.579 2.484 4.975 1.00 0.00 N ATOM 333 CA THR A 26 -10.965 3.611 5.663 1.00 0.00 C ATOM 334 C THR A 26 -9.797 3.156 6.530 1.00 0.00 C ATOM 335 O THR A 26 -8.753 3.807 6.576 1.00 0.00 O ATOM 336 CB THR A 26 -11.985 4.355 6.546 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.362 5.483 7.170 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.554 3.430 7.611 1.00 0.00 C ATOM 0 H THR A 26 -12.597 2.459 5.032 1.00 0.00 H new ATOM 0 HA THR A 26 -10.600 4.290 4.892 1.00 0.00 H new ATOM 0 HB THR A 26 -12.802 4.697 5.910 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.017 5.951 7.728 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.272 3.977 8.222 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.053 2.587 7.132 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.746 3.062 8.243 1.00 0.00 H new ATOM 346 N HIS A 27 -9.978 2.032 7.217 1.00 0.00 N ATOM 347 CA HIS A 27 -8.938 1.488 8.083 1.00 0.00 C ATOM 348 C HIS A 27 -7.643 1.273 7.305 1.00 0.00 C ATOM 349 O HIS A 27 -6.556 1.595 7.788 1.00 0.00 O ATOM 350 CB HIS A 27 -9.399 0.169 8.704 1.00 0.00 C ATOM 351 CG HIS A 27 -10.142 0.342 9.993 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.757 -0.266 11.170 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.250 1.060 10.287 1.00 0.00 C ATOM 354 CE1 HIS A 27 -10.599 0.070 12.131 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.514 0.875 11.622 1.00 0.00 N ATOM 0 H HIS A 27 -10.835 1.480 7.191 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.749 2.208 8.879 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.038 -0.354 7.993 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.530 -0.465 8.877 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.821 1.666 9.599 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.548 -0.258 13.159 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.290 1.291 12.136 1.00 0.00 H new ATOM 363 N LEU A 28 -7.765 0.725 6.101 1.00 0.00 N ATOM 364 CA LEU A 28 -6.604 0.466 5.257 1.00 0.00 C ATOM 365 C LEU A 28 -5.955 1.771 4.808 1.00 0.00 C ATOM 366 O LEU A 28 -4.758 1.981 5.009 1.00 0.00 O ATOM 367 CB LEU A 28 -7.011 -0.362 4.037 1.00 0.00 C ATOM 368 CG LEU A 28 -5.960 -0.492 2.933 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.753 -1.267 3.435 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.557 -1.165 1.706 1.00 0.00 C ATOM 0 H LEU A 28 -8.656 0.451 5.687 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.877 -0.096 5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.279 -1.363 4.375 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.909 0.080 3.606 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.631 0.508 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.016 -1.350 2.636 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.312 -0.744 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.064 -2.264 3.746 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.796 -1.249 0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.914 -2.160 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.390 -0.569 1.333 1.00 0.00 H new ATOM 382 N ILE A 29 -6.752 2.644 4.201 1.00 0.00 N ATOM 383 CA ILE A 29 -6.255 3.929 3.726 1.00 0.00 C ATOM 384 C ILE A 29 -5.404 4.616 4.789 1.00 0.00 C ATOM 385 O ILE A 29 -4.379 5.222 4.480 1.00 0.00 O ATOM 386 CB ILE A 29 -7.410 4.866 3.326 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.164 4.297 2.123 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.880 6.258 3.016 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.469 5.006 1.836 1.00 0.00 C ATOM 0 H ILE A 29 -7.744 2.485 4.027 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.642 3.725 2.848 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.104 4.941 4.163 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.525 4.359 1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.365 3.240 2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.708 6.908 2.735 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.384 6.663 3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.168 6.201 2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.949 4.549 0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.127 4.922 2.701 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.274 6.058 1.629 1.00 0.00 H new ATOM 401 N GLN A 30 -5.835 4.513 6.042 1.00 0.00 N ATOM 402 CA GLN A 30 -5.111 5.124 7.151 1.00 0.00 C ATOM 403 C GLN A 30 -3.814 4.373 7.433 1.00 0.00 C ATOM 404 O GLN A 30 -2.776 4.982 7.694 1.00 0.00 O ATOM 405 CB GLN A 30 -5.984 5.147 8.407 1.00 0.00 C ATOM 406 CG GLN A 30 -7.257 5.963 8.248 1.00 0.00 C ATOM 407 CD GLN A 30 -6.985 7.449 8.124 1.00 0.00 C ATOM 408 OE1 GLN A 30 -5.835 7.875 8.019 1.00 0.00 O ATOM 409 NE2 GLN A 30 -8.046 8.248 8.137 1.00 0.00 N ATOM 0 H GLN A 30 -6.681 4.013 6.315 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.864 6.148 6.870 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.249 4.124 8.674 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.403 5.553 9.236 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.795 5.621 7.364 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.907 5.787 9.105 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.982 7.852 8.226 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.925 9.258 8.058 1.00 0.00 H new ATOM 418 N HIS A 31 -3.880 3.046 7.380 1.00 0.00 N ATOM 419 CA HIS A 31 -2.710 2.212 7.630 1.00 0.00 C ATOM 420 C HIS A 31 -1.527 2.665 6.779 1.00 0.00 C ATOM 421 O HIS A 31 -0.378 2.602 7.215 1.00 0.00 O ATOM 422 CB HIS A 31 -3.031 0.746 7.337 1.00 0.00 C ATOM 423 CG HIS A 31 -1.833 -0.063 6.943 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.054 -0.746 7.853 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.283 -0.296 5.729 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.076 -1.364 7.216 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.192 -1.107 5.925 1.00 0.00 N ATOM 0 H HIS A 31 -4.731 2.526 7.166 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.440 2.315 8.681 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.486 0.299 8.221 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.771 0.697 6.538 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.636 0.085 4.782 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.688 -1.975 7.672 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.428 -1.454 5.193 1.00 0.00 H new ATOM 435 N GLN A 32 -1.818 3.121 5.565 1.00 0.00 N ATOM 436 CA GLN A 32 -0.778 3.584 4.654 1.00 0.00 C ATOM 437 C GLN A 32 0.132 4.600 5.337 1.00 0.00 C ATOM 438 O GLN A 32 1.243 4.861 4.875 1.00 0.00 O ATOM 439 CB GLN A 32 -1.405 4.203 3.403 1.00 0.00 C ATOM 440 CG GLN A 32 -2.211 3.216 2.574 1.00 0.00 C ATOM 441 CD GLN A 32 -1.334 2.265 1.783 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.276 2.649 1.282 1.00 0.00 O ATOM 443 NE2 GLN A 32 -1.769 1.016 1.666 1.00 0.00 N ATOM 0 H GLN A 32 -2.765 3.180 5.190 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.176 2.723 4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.052 5.028 3.701 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.615 4.626 2.782 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.862 2.641 3.232 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.856 3.765 1.888 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.651 0.741 2.097 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.221 0.332 1.145 1.00 0.00 H new ATOM 452 N ARG A 33 -0.347 5.169 6.438 1.00 0.00 N ATOM 453 CA ARG A 33 0.423 6.157 7.184 1.00 0.00 C ATOM 454 C ARG A 33 1.737 5.561 7.680 1.00 0.00 C ATOM 455 O ARG A 33 2.785 6.204 7.618 1.00 0.00 O ATOM 456 CB ARG A 33 -0.391 6.681 8.368 1.00 0.00 C ATOM 457 CG ARG A 33 -1.442 7.708 7.979 1.00 0.00 C ATOM 458 CD ARG A 33 -2.186 8.233 9.196 1.00 0.00 C ATOM 459 NE ARG A 33 -3.472 8.826 8.839 1.00 0.00 N ATOM 460 CZ ARG A 33 -4.205 9.550 9.676 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.782 9.772 10.913 1.00 0.00 N ATOM 462 NH2 ARG A 33 -5.365 10.056 9.276 1.00 0.00 N ATOM 0 H ARG A 33 -1.264 4.963 6.833 1.00 0.00 H new ATOM 0 HA ARG A 33 0.650 6.985 6.513 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.881 5.841 8.861 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.288 7.126 9.096 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.966 8.538 7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.151 7.259 7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.346 7.418 9.902 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.572 8.978 9.703 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.826 8.676 7.894 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.891 9.386 11.224 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.348 10.329 11.553 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.694 9.889 8.325 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.928 10.612 9.920 1.00 0.00 H new ATOM 476 N VAL A 34 1.673 4.328 8.172 1.00 0.00 N ATOM 477 CA VAL A 34 2.858 3.645 8.678 1.00 0.00 C ATOM 478 C VAL A 34 3.933 3.539 7.602 1.00 0.00 C ATOM 479 O VAL A 34 5.108 3.328 7.903 1.00 0.00 O ATOM 480 CB VAL A 34 2.516 2.232 9.188 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.417 2.294 10.237 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.109 1.333 8.030 1.00 0.00 C ATOM 0 H VAL A 34 0.814 3.782 8.231 1.00 0.00 H new ATOM 0 HA VAL A 34 3.237 4.241 9.508 1.00 0.00 H new ATOM 0 HB VAL A 34 3.405 1.807 9.654 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.189 1.287 10.585 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.751 2.902 11.078 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.522 2.738 9.801 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.871 0.339 8.408 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.234 1.752 7.534 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.931 1.263 7.317 1.00 0.00 H new ATOM 492 N HIS A 35 3.523 3.687 6.347 1.00 0.00 N ATOM 493 CA HIS A 35 4.451 3.609 5.225 1.00 0.00 C ATOM 494 C HIS A 35 4.944 4.998 4.830 1.00 0.00 C ATOM 495 O HIS A 35 5.924 5.136 4.096 1.00 0.00 O ATOM 496 CB HIS A 35 3.782 2.933 4.028 1.00 0.00 C ATOM 497 CG HIS A 35 3.424 1.499 4.272 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.231 0.632 4.978 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.337 0.783 3.902 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.656 -0.556 5.030 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.506 -0.492 4.384 1.00 0.00 N ATOM 0 H HIS A 35 2.554 3.862 6.081 1.00 0.00 H new ATOM 0 HA HIS A 35 5.309 3.013 5.536 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.879 3.485 3.768 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.450 2.991 3.169 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.131 0.871 5.395 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.494 1.146 3.334 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.058 -1.431 5.518 1.00 0.00 H new