USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 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 110:sc= -1.36 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.208 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.453 K(o=-2.2,f=-5) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.693 K(o=-2.2,f=-9.2!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.119 K(o=-2.2,f=-5.6) USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= -0.597 (180deg=-1.46!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.022 USER MOD Single : A 24 GLN : amide:sc=-0.00199 X(o=-0.002,f=-0.002) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00241 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.311 X(o=-0.31,f=-0.31) USER MOD Single : A 30 GLN : amide:sc= -1.44 K(o=-1.4,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -12.224 -9.883 3.936 1.00 0.00 N ATOM 103 CA LYS A 11 -11.639 -8.548 3.903 1.00 0.00 C ATOM 104 C LYS A 11 -10.985 -8.273 2.553 1.00 0.00 C ATOM 105 O LYS A 11 -9.794 -8.512 2.354 1.00 0.00 O ATOM 106 CB LYS A 11 -10.607 -8.393 5.023 1.00 0.00 C ATOM 107 CG LYS A 11 -11.225 -8.223 6.400 1.00 0.00 C ATOM 108 CD LYS A 11 -10.210 -8.479 7.502 1.00 0.00 C ATOM 109 CE LYS A 11 -10.194 -9.942 7.916 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.507 -10.796 6.908 1.00 0.00 N ATOM 0 HA LYS A 11 -12.440 -7.824 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.958 -9.268 5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.976 -7.530 4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.624 -7.213 6.499 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.064 -8.910 6.510 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.218 -8.186 7.159 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.445 -7.858 8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.693 -10.042 8.879 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.217 -10.292 8.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.082 -11.619 7.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.197 -11.121 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.761 -10.245 6.437 1.00 0.00 H new ATOM 124 N PRO A 12 -11.780 -7.758 1.603 1.00 0.00 N ATOM 125 CA PRO A 12 -11.298 -7.438 0.256 1.00 0.00 C ATOM 126 C PRO A 12 -10.350 -6.244 0.248 1.00 0.00 C ATOM 127 O PRO A 12 -9.889 -5.812 -0.809 1.00 0.00 O ATOM 128 CB PRO A 12 -12.582 -7.108 -0.510 1.00 0.00 C ATOM 129 CG PRO A 12 -13.542 -6.658 0.537 1.00 0.00 C ATOM 130 CD PRO A 12 -13.210 -7.449 1.771 1.00 0.00 C ATOM 0 HA PRO A 12 -10.725 -8.257 -0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.411 -6.328 -1.252 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.959 -7.980 -1.045 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.445 -5.588 0.721 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.571 -6.835 0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.393 -6.874 2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.811 -8.355 1.841 1.00 0.00 H new ATOM 138 N TYR A 13 -10.063 -5.714 1.432 1.00 0.00 N ATOM 139 CA TYR A 13 -9.172 -4.568 1.561 1.00 0.00 C ATOM 140 C TYR A 13 -7.886 -4.957 2.285 1.00 0.00 C ATOM 141 O TYR A 13 -7.901 -5.268 3.475 1.00 0.00 O ATOM 142 CB TYR A 13 -9.870 -3.434 2.312 1.00 0.00 C ATOM 143 CG TYR A 13 -11.286 -3.180 1.846 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.539 -2.642 0.590 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.371 -3.480 2.661 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.831 -2.408 0.161 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.666 -3.251 2.239 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.891 -2.714 0.988 1.00 0.00 C ATOM 149 OH TYR A 13 -15.179 -2.484 0.564 1.00 0.00 O ATOM 0 H TYR A 13 -10.435 -6.060 2.316 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.914 -4.226 0.559 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.883 -3.669 3.376 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.288 -2.520 2.194 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.712 -2.403 -0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.199 -3.899 3.641 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.010 -1.987 -0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.498 -3.491 2.885 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.808 -2.755 1.265 1.00 0.00 H new ATOM 159 N GLU A 14 -6.774 -4.935 1.556 1.00 0.00 N ATOM 160 CA GLU A 14 -5.480 -5.285 2.128 1.00 0.00 C ATOM 161 C GLU A 14 -4.391 -4.340 1.629 1.00 0.00 C ATOM 162 O GLU A 14 -4.523 -3.726 0.570 1.00 0.00 O ATOM 163 CB GLU A 14 -5.116 -6.730 1.777 1.00 0.00 C ATOM 164 CG GLU A 14 -4.105 -7.351 2.726 1.00 0.00 C ATOM 165 CD GLU A 14 -3.454 -8.594 2.153 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.122 -9.312 1.380 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.275 -8.849 2.478 1.00 0.00 O ATOM 0 H GLU A 14 -6.744 -4.679 0.569 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.553 -5.189 3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.023 -7.335 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.716 -6.759 0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.334 -6.617 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.600 -7.604 3.664 1.00 0.00 H new ATOM 174 N CYS A 15 -3.315 -4.227 2.400 1.00 0.00 N ATOM 175 CA CYS A 15 -2.202 -3.356 2.039 1.00 0.00 C ATOM 176 C CYS A 15 -1.249 -4.061 1.079 1.00 0.00 C ATOM 177 O CYS A 15 -0.717 -5.128 1.387 1.00 0.00 O ATOM 178 CB CYS A 15 -1.446 -2.913 3.294 1.00 0.00 C ATOM 179 SG CYS A 15 -0.125 -1.700 2.976 1.00 0.00 S ATOM 0 H CYS A 15 -3.190 -4.728 3.280 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.608 -2.477 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.156 -2.484 4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.011 -3.791 3.772 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.472 -0.544 3.458 1.00 0.00 H new ATOM 184 N LYS A 16 -1.037 -3.458 -0.085 1.00 0.00 N ATOM 185 CA LYS A 16 -0.146 -4.025 -1.091 1.00 0.00 C ATOM 186 C LYS A 16 1.291 -3.566 -0.866 1.00 0.00 C ATOM 187 O LYS A 16 2.043 -3.364 -1.819 1.00 0.00 O ATOM 188 CB LYS A 16 -0.607 -3.625 -2.494 1.00 0.00 C ATOM 189 CG LYS A 16 -1.732 -4.491 -3.035 1.00 0.00 C ATOM 190 CD LYS A 16 -1.925 -4.285 -4.528 1.00 0.00 C ATOM 191 CE LYS A 16 -2.609 -5.482 -5.171 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.537 -5.429 -6.658 1.00 0.00 N ATOM 0 H LYS A 16 -1.470 -2.575 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.180 -5.111 -1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.936 -2.586 -2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.242 -3.679 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.512 -5.540 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.658 -4.255 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.521 -3.389 -4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.957 -4.119 -5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.141 -6.401 -4.817 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.653 -5.515 -4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.014 -6.262 -7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.005 -4.565 -6.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.541 -5.423 -6.957 1.00 0.00 H new ATOM 206 N GLU A 17 1.665 -3.404 0.399 1.00 0.00 N ATOM 207 CA GLU A 17 3.013 -2.969 0.747 1.00 0.00 C ATOM 208 C GLU A 17 3.648 -3.922 1.756 1.00 0.00 C ATOM 209 O GLU A 17 4.844 -4.209 1.688 1.00 0.00 O ATOM 210 CB GLU A 17 2.983 -1.550 1.318 1.00 0.00 C ATOM 211 CG GLU A 17 2.095 -0.598 0.536 1.00 0.00 C ATOM 212 CD GLU A 17 2.536 0.848 0.661 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.168 1.188 1.683 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.251 1.638 -0.263 1.00 0.00 O ATOM 0 H GLU A 17 1.054 -3.567 1.199 1.00 0.00 H new ATOM 0 HA GLU A 17 3.615 -2.975 -0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.637 -1.590 2.351 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.998 -1.154 1.337 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.098 -0.885 -0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.068 -0.692 0.889 1.00 0.00 H new ATOM 221 N CYS A 18 2.840 -4.409 2.691 1.00 0.00 N ATOM 222 CA CYS A 18 3.321 -5.329 3.715 1.00 0.00 C ATOM 223 C CYS A 18 2.467 -6.593 3.756 1.00 0.00 C ATOM 224 O CYS A 18 2.986 -7.701 3.884 1.00 0.00 O ATOM 225 CB CYS A 18 3.312 -4.649 5.086 1.00 0.00 C ATOM 226 SG CYS A 18 1.674 -4.042 5.603 1.00 0.00 S ATOM 0 H CYS A 18 1.848 -4.182 2.761 1.00 0.00 H new ATOM 0 HA CYS A 18 4.343 -5.611 3.463 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.679 -5.354 5.832 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.009 -3.812 5.069 1.00 0.00 H new ATOM 0 HG CYS A 18 1.150 -3.337 4.645 1.00 0.00 H new ATOM 231 N GLY A 19 1.154 -6.417 3.646 1.00 0.00 N ATOM 232 CA GLY A 19 0.249 -7.551 3.673 1.00 0.00 C ATOM 233 C GLY A 19 -0.644 -7.551 4.897 1.00 0.00 C ATOM 234 O GLY A 19 -0.523 -8.418 5.763 1.00 0.00 O ATOM 0 H GLY A 19 0.701 -5.509 3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.370 -7.539 2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.828 -8.474 3.649 1.00 0.00 H new ATOM 238 N LYS A 20 -1.544 -6.576 4.972 1.00 0.00 N ATOM 239 CA LYS A 20 -2.461 -6.466 6.100 1.00 0.00 C ATOM 240 C LYS A 20 -3.890 -6.234 5.618 1.00 0.00 C ATOM 241 O LYS A 20 -4.165 -5.270 4.904 1.00 0.00 O ATOM 242 CB LYS A 20 -2.031 -5.324 7.024 1.00 0.00 C ATOM 243 CG LYS A 20 -2.629 -5.412 8.418 1.00 0.00 C ATOM 244 CD LYS A 20 -1.818 -4.611 9.423 1.00 0.00 C ATOM 245 CE LYS A 20 -2.418 -4.698 10.818 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.032 -3.533 11.662 1.00 0.00 N ATOM 0 H LYS A 20 -1.658 -5.850 4.264 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.431 -7.404 6.654 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.944 -5.322 7.103 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.320 -4.375 6.573 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.654 -5.043 8.399 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.672 -6.455 8.732 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.793 -4.981 9.443 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.774 -3.568 9.109 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.504 -4.748 10.744 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.088 -5.619 11.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.461 -3.630 12.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.997 -3.499 11.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.369 -2.655 11.217 1.00 0.00 H new ATOM 260 N ALA A 21 -4.795 -7.122 6.015 1.00 0.00 N ATOM 261 CA ALA A 21 -6.195 -7.011 5.627 1.00 0.00 C ATOM 262 C ALA A 21 -7.007 -6.291 6.698 1.00 0.00 C ATOM 263 O ALA A 21 -6.814 -6.516 7.893 1.00 0.00 O ATOM 264 CB ALA A 21 -6.779 -8.391 5.357 1.00 0.00 C ATOM 0 H ALA A 21 -4.583 -7.926 6.605 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.247 -6.421 4.712 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.825 -8.293 5.068 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.223 -8.870 4.551 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.707 -8.999 6.259 1.00 0.00 H new ATOM 270 N PHE A 22 -7.916 -5.425 6.263 1.00 0.00 N ATOM 271 CA PHE A 22 -8.756 -4.670 7.185 1.00 0.00 C ATOM 272 C PHE A 22 -10.229 -4.800 6.809 1.00 0.00 C ATOM 273 O PHE A 22 -10.574 -4.895 5.632 1.00 0.00 O ATOM 274 CB PHE A 22 -8.347 -3.196 7.191 1.00 0.00 C ATOM 275 CG PHE A 22 -6.880 -2.982 7.426 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.991 -2.954 6.364 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.388 -2.808 8.710 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.639 -2.757 6.577 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.038 -2.610 8.929 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.163 -2.586 7.862 1.00 0.00 C ATOM 0 H PHE A 22 -8.090 -5.229 5.277 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.617 -5.082 8.185 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.623 -2.747 6.237 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.911 -2.674 7.964 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.358 -3.088 5.357 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.068 -2.827 9.549 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.957 -2.737 5.740 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.668 -2.474 9.934 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.107 -2.434 8.032 1.00 0.00 H new ATOM 290 N SER A 23 -11.094 -4.803 7.819 1.00 0.00 N ATOM 291 CA SER A 23 -12.529 -4.925 7.596 1.00 0.00 C ATOM 292 C SER A 23 -13.156 -3.560 7.329 1.00 0.00 C ATOM 293 O SER A 23 -14.355 -3.456 7.074 1.00 0.00 O ATOM 294 CB SER A 23 -13.201 -5.580 8.805 1.00 0.00 C ATOM 295 OG SER A 23 -12.728 -5.019 10.017 1.00 0.00 O ATOM 0 H SER A 23 -10.825 -4.722 8.800 1.00 0.00 H new ATOM 0 HA SER A 23 -12.683 -5.554 6.719 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.281 -5.452 8.738 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.006 -6.652 8.797 1.00 0.00 H new ATOM 0 HG SER A 23 -13.174 -5.453 10.774 1.00 0.00 H new ATOM 301 N GLN A 24 -12.335 -2.517 7.391 1.00 0.00 N ATOM 302 CA GLN A 24 -12.808 -1.158 7.157 1.00 0.00 C ATOM 303 C GLN A 24 -11.954 -0.457 6.105 1.00 0.00 C ATOM 304 O GLN A 24 -10.760 -0.236 6.306 1.00 0.00 O ATOM 305 CB GLN A 24 -12.791 -0.358 8.461 1.00 0.00 C ATOM 306 CG GLN A 24 -14.046 -0.534 9.300 1.00 0.00 C ATOM 307 CD GLN A 24 -15.215 0.279 8.779 1.00 0.00 C ATOM 308 OE1 GLN A 24 -15.197 1.509 8.817 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.241 -0.407 8.289 1.00 0.00 N ATOM 0 H GLN A 24 -11.339 -2.587 7.601 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.832 -1.215 6.787 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.925 -0.659 9.051 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.666 0.699 8.227 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -14.321 -1.589 9.318 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -13.835 -0.242 10.329 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.214 -1.427 8.277 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.056 0.086 7.925 1.00 0.00 H new ATOM 318 N THR A 25 -12.575 -0.110 4.982 1.00 0.00 N ATOM 319 CA THR A 25 -11.872 0.564 3.898 1.00 0.00 C ATOM 320 C THR A 25 -10.996 1.693 4.428 1.00 0.00 C ATOM 321 O THR A 25 -9.814 1.785 4.094 1.00 0.00 O ATOM 322 CB THR A 25 -12.856 1.137 2.861 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.861 1.917 3.518 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.514 0.021 2.064 1.00 0.00 C ATOM 0 H THR A 25 -13.563 -0.285 4.800 1.00 0.00 H new ATOM 0 HA THR A 25 -11.243 -0.185 3.416 1.00 0.00 H new ATOM 0 HB THR A 25 -12.296 1.771 2.174 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.482 2.279 2.852 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.205 0.451 1.338 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.749 -0.553 1.541 1.00 0.00 H new ATOM 0 HG23 THR A 25 -14.061 -0.636 2.741 1.00 0.00 H new ATOM 332 N THR A 26 -11.581 2.551 5.258 1.00 0.00 N ATOM 333 CA THR A 26 -10.854 3.674 5.834 1.00 0.00 C ATOM 334 C THR A 26 -9.615 3.200 6.585 1.00 0.00 C ATOM 335 O THR A 26 -8.587 3.878 6.599 1.00 0.00 O ATOM 336 CB THR A 26 -11.743 4.485 6.795 1.00 0.00 C ATOM 337 OG1 THR A 26 -10.954 5.457 7.491 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.430 3.571 7.799 1.00 0.00 C ATOM 0 H THR A 26 -12.557 2.489 5.546 1.00 0.00 H new ATOM 0 HA THR A 26 -10.551 4.313 5.004 1.00 0.00 H new ATOM 0 HB THR A 26 -12.507 4.992 6.206 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.527 5.969 8.099 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.052 4.167 8.467 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.053 2.851 7.269 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.677 3.040 8.382 1.00 0.00 H new ATOM 346 N HIS A 27 -9.718 2.030 7.208 1.00 0.00 N ATOM 347 CA HIS A 27 -8.604 1.464 7.961 1.00 0.00 C ATOM 348 C HIS A 27 -7.400 1.229 7.054 1.00 0.00 C ATOM 349 O HIS A 27 -6.269 1.570 7.404 1.00 0.00 O ATOM 350 CB HIS A 27 -9.023 0.151 8.623 1.00 0.00 C ATOM 351 CG HIS A 27 -8.179 -0.221 9.803 1.00 0.00 C ATOM 352 ND1 HIS A 27 -8.581 -1.127 10.761 1.00 0.00 N ATOM 353 CD2 HIS A 27 -6.946 0.196 10.177 1.00 0.00 C ATOM 354 CE1 HIS A 27 -7.634 -1.251 11.673 1.00 0.00 C ATOM 355 NE2 HIS A 27 -6.631 -0.458 11.342 1.00 0.00 N ATOM 0 H HIS A 27 -10.561 1.456 7.206 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.320 2.177 8.735 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.063 0.229 8.941 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.975 -0.650 7.885 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.326 0.910 9.656 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.673 -1.892 12.542 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.763 -0.349 11.867 1.00 0.00 H new ATOM 363 N LEU A 28 -7.649 0.642 5.888 1.00 0.00 N ATOM 364 CA LEU A 28 -6.585 0.360 4.931 1.00 0.00 C ATOM 365 C LEU A 28 -5.914 1.649 4.467 1.00 0.00 C ATOM 366 O LEU A 28 -4.687 1.757 4.469 1.00 0.00 O ATOM 367 CB LEU A 28 -7.144 -0.399 3.726 1.00 0.00 C ATOM 368 CG LEU A 28 -6.134 -0.775 2.642 1.00 0.00 C ATOM 369 CD1 LEU A 28 -5.014 -1.622 3.226 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.823 -1.512 1.503 1.00 0.00 C ATOM 0 H LEU A 28 -8.578 0.352 5.583 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.838 -0.259 5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.618 -1.312 4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.926 0.208 3.271 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.699 0.142 2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.305 -1.880 2.439 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.502 -1.060 4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.432 -2.535 3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.088 -1.772 0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.286 -2.422 1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.589 -0.871 1.066 1.00 0.00 H new ATOM 382 N ILE A 29 -6.726 2.624 4.073 1.00 0.00 N ATOM 383 CA ILE A 29 -6.210 3.907 3.610 1.00 0.00 C ATOM 384 C ILE A 29 -5.388 4.592 4.696 1.00 0.00 C ATOM 385 O ILE A 29 -4.332 5.162 4.421 1.00 0.00 O ATOM 386 CB ILE A 29 -7.349 4.847 3.174 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.231 4.164 2.126 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.782 6.149 2.629 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.615 4.765 2.016 1.00 0.00 C ATOM 0 H ILE A 29 -7.743 2.550 4.065 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.572 3.700 2.751 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.963 5.077 4.045 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.740 4.224 1.155 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.322 3.106 2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.599 6.803 2.325 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.192 6.641 3.402 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.147 5.937 1.768 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.184 4.231 1.255 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.125 4.681 2.976 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.534 5.816 1.738 1.00 0.00 H new ATOM 401 N GLN A 30 -5.878 4.532 5.929 1.00 0.00 N ATOM 402 CA GLN A 30 -5.188 5.146 7.057 1.00 0.00 C ATOM 403 C GLN A 30 -3.938 4.354 7.427 1.00 0.00 C ATOM 404 O GLN A 30 -2.945 4.920 7.884 1.00 0.00 O ATOM 405 CB GLN A 30 -6.122 5.242 8.264 1.00 0.00 C ATOM 406 CG GLN A 30 -7.031 6.460 8.235 1.00 0.00 C ATOM 407 CD GLN A 30 -6.270 7.760 8.399 1.00 0.00 C ATOM 408 OE1 GLN A 30 -5.747 8.313 7.431 1.00 0.00 O ATOM 409 NE2 GLN A 30 -6.205 8.257 9.629 1.00 0.00 N ATOM 0 H GLN A 30 -6.751 4.064 6.173 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.885 6.151 6.762 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.736 4.342 8.311 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.524 5.267 9.175 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.576 6.479 7.291 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.772 6.375 9.030 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.653 7.765 10.402 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.707 9.130 9.800 1.00 0.00 H new ATOM 418 N HIS A 31 -3.995 3.041 7.227 1.00 0.00 N ATOM 419 CA HIS A 31 -2.867 2.170 7.540 1.00 0.00 C ATOM 420 C HIS A 31 -1.651 2.531 6.692 1.00 0.00 C ATOM 421 O HIS A 31 -0.537 2.637 7.203 1.00 0.00 O ATOM 422 CB HIS A 31 -3.247 0.707 7.312 1.00 0.00 C ATOM 423 CG HIS A 31 -2.069 -0.189 7.083 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.300 -0.698 8.108 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.530 -0.667 5.937 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.338 -1.450 7.603 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.456 -1.448 6.287 1.00 0.00 N ATOM 0 H HIS A 31 -4.810 2.557 6.850 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.610 2.311 8.590 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.805 0.346 8.176 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.914 0.643 6.452 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.880 -0.471 4.934 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.416 -1.976 8.169 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.152 -1.946 5.637 1.00 0.00 H new ATOM 435 N GLN A 32 -1.874 2.717 5.395 1.00 0.00 N ATOM 436 CA GLN A 32 -0.796 3.064 4.477 1.00 0.00 C ATOM 437 C GLN A 32 0.060 4.192 5.044 1.00 0.00 C ATOM 438 O GLN A 32 1.225 4.346 4.676 1.00 0.00 O ATOM 439 CB GLN A 32 -1.366 3.473 3.118 1.00 0.00 C ATOM 440 CG GLN A 32 -2.136 2.363 2.422 1.00 0.00 C ATOM 441 CD GLN A 32 -1.230 1.405 1.673 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.006 1.468 1.794 1.00 0.00 O ATOM 443 NE2 GLN A 32 -1.827 0.511 0.894 1.00 0.00 N ATOM 0 H GLN A 32 -2.791 2.633 4.956 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.166 2.184 4.348 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.024 4.331 3.253 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.549 3.797 2.473 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.714 1.808 3.161 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.849 2.803 1.725 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.844 0.495 0.823 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.268 -0.159 0.366 1.00 0.00 H new ATOM 452 N ARG A 33 -0.526 4.979 5.940 1.00 0.00 N ATOM 453 CA ARG A 33 0.182 6.095 6.556 1.00 0.00 C ATOM 454 C ARG A 33 1.459 5.616 7.241 1.00 0.00 C ATOM 455 O ARG A 33 2.508 6.252 7.136 1.00 0.00 O ATOM 456 CB ARG A 33 -0.719 6.801 7.571 1.00 0.00 C ATOM 457 CG ARG A 33 -1.923 7.485 6.943 1.00 0.00 C ATOM 458 CD ARG A 33 -2.619 8.406 7.933 1.00 0.00 C ATOM 459 NE ARG A 33 -1.782 9.545 8.302 1.00 0.00 N ATOM 460 CZ ARG A 33 -2.204 10.552 9.059 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.446 10.562 9.524 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.383 11.553 9.352 1.00 0.00 N ATOM 0 H ARG A 33 -1.489 4.865 6.256 1.00 0.00 H new ATOM 0 HA ARG A 33 0.453 6.799 5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.066 6.073 8.304 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.131 7.543 8.112 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.604 8.059 6.073 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.627 6.732 6.588 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.551 8.767 7.499 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.881 7.843 8.829 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.821 9.568 7.960 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.080 9.795 9.301 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.767 11.337 10.105 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.427 11.550 8.996 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.708 12.326 9.933 1.00 0.00 H new ATOM 476 N VAL A 34 1.362 4.492 7.943 1.00 0.00 N ATOM 477 CA VAL A 34 2.509 3.928 8.645 1.00 0.00 C ATOM 478 C VAL A 34 3.684 3.716 7.696 1.00 0.00 C ATOM 479 O VAL A 34 4.840 3.691 8.119 1.00 0.00 O ATOM 480 CB VAL A 34 2.154 2.586 9.312 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.884 2.719 10.137 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.007 1.493 8.264 1.00 0.00 C ATOM 0 H VAL A 34 0.501 3.954 8.041 1.00 0.00 H new ATOM 0 HA VAL A 34 2.793 4.645 9.416 1.00 0.00 H new ATOM 0 HB VAL A 34 2.967 2.307 9.983 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.649 1.761 10.600 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.031 3.471 10.912 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.060 3.021 9.490 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.756 0.552 8.753 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.214 1.762 7.566 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.945 1.381 7.721 1.00 0.00 H new ATOM 492 N HIS A 35 3.380 3.566 6.411 1.00 0.00 N ATOM 493 CA HIS A 35 4.412 3.358 5.401 1.00 0.00 C ATOM 494 C HIS A 35 4.939 4.691 4.880 1.00 0.00 C ATOM 495 O HIS A 35 5.618 4.745 3.854 1.00 0.00 O ATOM 496 CB HIS A 35 3.861 2.526 4.243 1.00 0.00 C ATOM 497 CG HIS A 35 3.580 1.101 4.609 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.560 0.223 5.023 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.421 0.402 4.623 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.016 -0.954 5.274 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.719 -0.872 5.040 1.00 0.00 N ATOM 0 H HIS A 35 2.428 3.585 6.044 1.00 0.00 H new ATOM 0 HA HIS A 35 5.237 2.818 5.866 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.942 2.987 3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.575 2.547 3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.444 0.776 4.356 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.542 -1.834 5.613 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.047 -1.632 5.151 1.00 0.00 H new