USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 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 175:sc=-0.00972 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.458 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.53 K(o=-2.2,f=-3.1) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.21 K(o=-2.2,f=-3.6) 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 16 LYS NZ :NH3+ -160:sc= -0.0457 (180deg=-0.563) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00213 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 32 GLN : amide:sc= -0.0498 K(o=-0.05,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.780 -10.425 2.998 1.00 0.00 N ATOM 103 CA LYS A 11 -11.317 -9.084 2.800 1.00 0.00 C ATOM 104 C LYS A 11 -10.790 -8.473 1.506 1.00 0.00 C ATOM 105 O LYS A 11 -9.641 -8.681 1.115 1.00 0.00 O ATOM 106 CB LYS A 11 -10.953 -8.186 3.985 1.00 0.00 C ATOM 107 CG LYS A 11 -11.636 -8.585 5.282 1.00 0.00 C ATOM 108 CD LYS A 11 -10.914 -8.014 6.491 1.00 0.00 C ATOM 109 CE LYS A 11 -9.812 -8.946 6.972 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.323 -9.956 7.940 1.00 0.00 N ATOM 0 HA LYS A 11 -12.402 -9.161 2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.873 -8.210 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.219 -7.157 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.668 -8.234 5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.670 -9.672 5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.487 -7.044 6.237 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.628 -7.846 7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.368 -9.455 6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.021 -8.361 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.542 -10.572 8.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.724 -9.471 8.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.060 -10.531 7.485 1.00 0.00 H new ATOM 124 N PRO A 12 -11.648 -7.699 0.823 1.00 0.00 N ATOM 125 CA PRO A 12 -11.290 -7.040 -0.436 1.00 0.00 C ATOM 126 C PRO A 12 -10.281 -5.914 -0.235 1.00 0.00 C ATOM 127 O PRO A 12 -9.875 -5.254 -1.192 1.00 0.00 O ATOM 128 CB PRO A 12 -12.624 -6.480 -0.935 1.00 0.00 C ATOM 129 CG PRO A 12 -13.445 -6.304 0.295 1.00 0.00 C ATOM 130 CD PRO A 12 -13.033 -7.408 1.230 1.00 0.00 C ATOM 0 HA PRO A 12 -10.813 -7.727 -1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.485 -5.533 -1.457 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.103 -7.164 -1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.270 -5.326 0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.509 -6.364 0.066 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.088 -7.094 2.272 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.675 -8.283 1.127 1.00 0.00 H new ATOM 138 N TYR A 13 -9.881 -5.701 1.013 1.00 0.00 N ATOM 139 CA TYR A 13 -8.921 -4.653 1.339 1.00 0.00 C ATOM 140 C TYR A 13 -7.680 -5.239 2.005 1.00 0.00 C ATOM 141 O TYR A 13 -7.766 -5.864 3.061 1.00 0.00 O ATOM 142 CB TYR A 13 -9.563 -3.612 2.258 1.00 0.00 C ATOM 143 CG TYR A 13 -10.966 -3.227 1.849 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.217 -2.656 0.608 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.042 -3.434 2.704 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.498 -2.301 0.231 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.326 -3.084 2.335 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.549 -2.517 1.097 1.00 0.00 C ATOM 149 OH TYR A 13 -14.826 -2.167 0.724 1.00 0.00 O ATOM 0 H TYR A 13 -10.206 -6.240 1.816 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.619 -4.170 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.584 -4.002 3.276 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.939 -2.718 2.272 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.397 -2.487 -0.074 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.871 -3.876 3.674 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.675 -1.857 -0.737 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.151 -3.253 3.011 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.450 -2.386 1.447 1.00 0.00 H new ATOM 159 N GLU A 14 -6.526 -5.032 1.377 1.00 0.00 N ATOM 160 CA GLU A 14 -5.267 -5.540 1.908 1.00 0.00 C ATOM 161 C GLU A 14 -4.102 -4.642 1.499 1.00 0.00 C ATOM 162 O GLU A 14 -4.000 -4.226 0.345 1.00 0.00 O ATOM 163 CB GLU A 14 -5.020 -6.968 1.418 1.00 0.00 C ATOM 164 CG GLU A 14 -4.071 -7.760 2.302 1.00 0.00 C ATOM 165 CD GLU A 14 -3.667 -9.085 1.685 1.00 0.00 C ATOM 166 OE1 GLU A 14 -2.946 -9.069 0.666 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.073 -10.137 2.221 1.00 0.00 O ATOM 0 H GLU A 14 -6.438 -4.517 0.501 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.337 -5.544 2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.973 -7.493 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.615 -6.931 0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.178 -7.165 2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.546 -7.942 3.266 1.00 0.00 H new ATOM 174 N CYS A 15 -3.226 -4.348 2.454 1.00 0.00 N ATOM 175 CA CYS A 15 -2.069 -3.499 2.195 1.00 0.00 C ATOM 176 C CYS A 15 -1.066 -4.208 1.291 1.00 0.00 C ATOM 177 O CYS A 15 -0.526 -5.257 1.645 1.00 0.00 O ATOM 178 CB CYS A 15 -1.396 -3.104 3.511 1.00 0.00 C ATOM 179 SG CYS A 15 -0.030 -1.915 3.320 1.00 0.00 S ATOM 0 H CYS A 15 -3.295 -4.685 3.414 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.416 -2.599 1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.146 -2.676 4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.016 -4.003 3.996 1.00 0.00 H new ATOM 0 HG CYS A 15 0.401 -1.557 4.493 1.00 0.00 H new ATOM 184 N LYS A 16 -0.820 -3.629 0.120 1.00 0.00 N ATOM 185 CA LYS A 16 0.119 -4.203 -0.836 1.00 0.00 C ATOM 186 C LYS A 16 1.539 -3.717 -0.562 1.00 0.00 C ATOM 187 O LYS A 16 2.350 -3.596 -1.479 1.00 0.00 O ATOM 188 CB LYS A 16 -0.289 -3.839 -2.265 1.00 0.00 C ATOM 189 CG LYS A 16 -1.257 -4.827 -2.892 1.00 0.00 C ATOM 190 CD LYS A 16 -1.080 -4.902 -4.399 1.00 0.00 C ATOM 191 CE LYS A 16 -0.067 -5.968 -4.789 1.00 0.00 C ATOM 192 NZ LYS A 16 1.319 -5.427 -4.832 1.00 0.00 N ATOM 0 H LYS A 16 -1.259 -2.762 -0.189 1.00 0.00 H new ATOM 0 HA LYS A 16 0.096 -5.287 -0.724 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.745 -2.849 -2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.606 -3.777 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.103 -5.815 -2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.280 -4.533 -2.659 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.039 -5.121 -4.869 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.754 -3.933 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.113 -6.791 -4.076 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.328 -6.377 -5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.918 -6.052 -5.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.307 -4.475 -5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.702 -5.376 -3.866 1.00 0.00 H new ATOM 206 N GLU A 17 1.832 -3.442 0.705 1.00 0.00 N ATOM 207 CA GLU A 17 3.155 -2.971 1.098 1.00 0.00 C ATOM 208 C GLU A 17 3.770 -3.890 2.149 1.00 0.00 C ATOM 209 O GLU A 17 4.966 -4.183 2.111 1.00 0.00 O ATOM 210 CB GLU A 17 3.071 -1.542 1.641 1.00 0.00 C ATOM 211 CG GLU A 17 2.134 -0.645 0.850 1.00 0.00 C ATOM 212 CD GLU A 17 2.819 0.021 -0.328 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.799 -0.553 -0.846 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.373 1.116 -0.731 1.00 0.00 O ATOM 0 H GLU A 17 1.172 -3.537 1.476 1.00 0.00 H new ATOM 0 HA GLU A 17 3.793 -2.980 0.214 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.739 -1.575 2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.068 -1.103 1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.291 -1.235 0.489 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.728 0.121 1.510 1.00 0.00 H new ATOM 221 N CYS A 18 2.945 -4.342 3.087 1.00 0.00 N ATOM 222 CA CYS A 18 3.406 -5.227 4.150 1.00 0.00 C ATOM 223 C CYS A 18 2.543 -6.483 4.225 1.00 0.00 C ATOM 224 O CYS A 18 3.049 -7.587 4.425 1.00 0.00 O ATOM 225 CB CYS A 18 3.384 -4.499 5.495 1.00 0.00 C ATOM 226 SG CYS A 18 1.712 -4.071 6.081 1.00 0.00 S ATOM 0 H CYS A 18 1.953 -4.110 3.133 1.00 0.00 H new ATOM 0 HA CYS A 18 4.430 -5.524 3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.871 -5.125 6.243 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.973 -3.586 5.412 1.00 0.00 H new ATOM 0 HG CYS A 18 1.108 -3.352 5.182 1.00 0.00 H new ATOM 231 N GLY A 19 1.235 -6.306 4.063 1.00 0.00 N ATOM 232 CA GLY A 19 0.322 -7.433 4.115 1.00 0.00 C ATOM 233 C GLY A 19 -0.630 -7.354 5.292 1.00 0.00 C ATOM 234 O GLY A 19 -0.507 -8.114 6.253 1.00 0.00 O ATOM 0 H GLY A 19 0.792 -5.403 3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.252 -7.475 3.189 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.895 -8.358 4.176 1.00 0.00 H new ATOM 238 N LYS A 20 -1.582 -6.430 5.220 1.00 0.00 N ATOM 239 CA LYS A 20 -2.560 -6.252 6.287 1.00 0.00 C ATOM 240 C LYS A 20 -3.954 -6.020 5.714 1.00 0.00 C ATOM 241 O LYS A 20 -4.164 -5.107 4.917 1.00 0.00 O ATOM 242 CB LYS A 20 -2.162 -5.075 7.180 1.00 0.00 C ATOM 243 CG LYS A 20 -2.822 -5.099 8.548 1.00 0.00 C ATOM 244 CD LYS A 20 -2.146 -4.137 9.510 1.00 0.00 C ATOM 245 CE LYS A 20 -1.003 -4.807 10.257 1.00 0.00 C ATOM 246 NZ LYS A 20 -0.054 -3.811 10.827 1.00 0.00 N ATOM 0 H LYS A 20 -1.697 -5.792 4.433 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.579 -7.164 6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.080 -5.077 7.308 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.422 -4.144 6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.875 -4.836 8.449 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.782 -6.110 8.955 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.767 -3.276 8.959 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.878 -3.761 10.225 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.406 -5.425 11.059 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.468 -5.473 9.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.710 -4.307 11.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.350 -3.238 10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.559 -3.191 11.492 1.00 0.00 H new ATOM 260 N ALA A 21 -4.905 -6.853 6.127 1.00 0.00 N ATOM 261 CA ALA A 21 -6.280 -6.736 5.658 1.00 0.00 C ATOM 262 C ALA A 21 -7.154 -6.031 6.689 1.00 0.00 C ATOM 263 O ALA A 21 -6.984 -6.219 7.894 1.00 0.00 O ATOM 264 CB ALA A 21 -6.846 -8.111 5.335 1.00 0.00 C ATOM 0 H ALA A 21 -4.748 -7.616 6.785 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.278 -6.133 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.874 -8.009 4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.243 -8.579 4.557 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.827 -8.732 6.231 1.00 0.00 H new ATOM 270 N PHE A 22 -8.089 -5.217 6.209 1.00 0.00 N ATOM 271 CA PHE A 22 -8.989 -4.483 7.091 1.00 0.00 C ATOM 272 C PHE A 22 -10.438 -4.638 6.640 1.00 0.00 C ATOM 273 O PHE A 22 -10.743 -4.546 5.451 1.00 0.00 O ATOM 274 CB PHE A 22 -8.609 -3.001 7.122 1.00 0.00 C ATOM 275 CG PHE A 22 -7.227 -2.747 7.654 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.134 -2.734 6.803 1.00 0.00 C ATOM 277 CD2 PHE A 22 -7.022 -2.523 9.006 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.861 -2.500 7.290 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.752 -2.289 9.498 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.670 -2.279 8.639 1.00 0.00 C ATOM 0 H PHE A 22 -8.243 -5.049 5.215 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.893 -4.897 8.095 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.682 -2.594 6.113 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.331 -2.462 7.736 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.278 -2.909 5.747 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.864 -2.531 9.683 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.017 -2.490 6.616 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.605 -2.114 10.554 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.677 -2.099 9.022 1.00 0.00 H new ATOM 290 N SER A 23 -11.327 -4.875 7.599 1.00 0.00 N ATOM 291 CA SER A 23 -12.744 -5.048 7.301 1.00 0.00 C ATOM 292 C SER A 23 -13.300 -3.828 6.574 1.00 0.00 C ATOM 293 O SER A 23 -14.116 -3.955 5.662 1.00 0.00 O ATOM 294 CB SER A 23 -13.532 -5.290 8.590 1.00 0.00 C ATOM 295 OG SER A 23 -13.154 -6.513 9.198 1.00 0.00 O ATOM 0 H SER A 23 -11.091 -4.952 8.588 1.00 0.00 H new ATOM 0 HA SER A 23 -12.849 -5.916 6.650 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.361 -4.467 9.284 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.599 -5.305 8.370 1.00 0.00 H new ATOM 0 HG SER A 23 -13.671 -6.643 10.020 1.00 0.00 H new ATOM 301 N GLN A 24 -12.850 -2.647 6.984 1.00 0.00 N ATOM 302 CA GLN A 24 -13.302 -1.403 6.372 1.00 0.00 C ATOM 303 C GLN A 24 -12.213 -0.803 5.490 1.00 0.00 C ATOM 304 O GLN A 24 -11.090 -1.306 5.442 1.00 0.00 O ATOM 305 CB GLN A 24 -13.712 -0.399 7.451 1.00 0.00 C ATOM 306 CG GLN A 24 -15.110 -0.633 8.000 1.00 0.00 C ATOM 307 CD GLN A 24 -16.180 0.078 7.195 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.420 -0.251 6.033 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.831 1.058 7.810 1.00 0.00 N ATOM 0 H GLN A 24 -12.173 -2.525 7.737 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.167 -1.628 5.747 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.996 -0.447 8.271 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.657 0.608 7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.318 -1.703 8.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.152 -0.292 9.034 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.600 1.298 8.774 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.563 1.571 7.318 1.00 0.00 H new ATOM 318 N THR A 25 -12.551 0.277 4.792 1.00 0.00 N ATOM 319 CA THR A 25 -11.602 0.946 3.911 1.00 0.00 C ATOM 320 C THR A 25 -10.779 1.979 4.671 1.00 0.00 C ATOM 321 O THR A 25 -9.571 2.100 4.465 1.00 0.00 O ATOM 322 CB THR A 25 -12.319 1.639 2.737 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.374 2.472 3.230 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.886 0.614 1.767 1.00 0.00 C ATOM 0 H THR A 25 -13.476 0.707 4.820 1.00 0.00 H new ATOM 0 HA THR A 25 -10.938 0.176 3.518 1.00 0.00 H new ATOM 0 HB THR A 25 -11.590 2.252 2.207 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.824 2.910 2.478 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.387 1.128 0.947 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.076 0.001 1.371 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.601 -0.023 2.288 1.00 0.00 H new ATOM 332 N THR A 26 -11.440 2.724 5.552 1.00 0.00 N ATOM 333 CA THR A 26 -10.769 3.748 6.343 1.00 0.00 C ATOM 334 C THR A 26 -9.678 3.140 7.218 1.00 0.00 C ATOM 335 O THR A 26 -8.668 3.783 7.504 1.00 0.00 O ATOM 336 CB THR A 26 -11.765 4.508 7.238 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.058 5.241 8.245 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.744 3.548 7.895 1.00 0.00 C ATOM 0 H THR A 26 -12.440 2.637 5.735 1.00 0.00 H new ATOM 0 HA THR A 26 -10.318 4.447 5.639 1.00 0.00 H new ATOM 0 HB THR A 26 -12.326 5.201 6.612 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.698 5.723 8.809 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.437 4.108 8.522 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.301 3.014 7.126 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.196 2.833 8.509 1.00 0.00 H new ATOM 346 N HIS A 27 -9.889 1.897 7.639 1.00 0.00 N ATOM 347 CA HIS A 27 -8.922 1.202 8.481 1.00 0.00 C ATOM 348 C HIS A 27 -7.669 0.842 7.688 1.00 0.00 C ATOM 349 O HIS A 27 -6.582 0.707 8.251 1.00 0.00 O ATOM 350 CB HIS A 27 -9.545 -0.063 9.073 1.00 0.00 C ATOM 351 CG HIS A 27 -10.269 0.174 10.362 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.420 0.929 10.452 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.002 -0.252 11.619 1.00 0.00 C ATOM 354 CE1 HIS A 27 -11.827 0.959 11.708 1.00 0.00 C ATOM 355 NE2 HIS A 27 -10.985 0.249 12.437 1.00 0.00 N ATOM 0 H HIS A 27 -10.720 1.351 7.411 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.637 1.872 9.292 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.239 -0.490 8.349 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.761 -0.802 9.237 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.170 -0.871 11.922 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.700 1.476 12.077 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.054 0.097 13.443 1.00 0.00 H new ATOM 363 N LEU A 28 -7.829 0.688 6.378 1.00 0.00 N ATOM 364 CA LEU A 28 -6.711 0.343 5.506 1.00 0.00 C ATOM 365 C LEU A 28 -5.958 1.594 5.066 1.00 0.00 C ATOM 366 O LEU A 28 -4.729 1.642 5.122 1.00 0.00 O ATOM 367 CB LEU A 28 -7.213 -0.423 4.280 1.00 0.00 C ATOM 368 CG LEU A 28 -6.229 -0.542 3.115 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.930 -1.184 3.577 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.846 -1.340 1.976 1.00 0.00 C ATOM 0 H LEU A 28 -8.722 0.796 5.896 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.026 -0.292 6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.496 -1.427 4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.118 0.064 3.917 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.004 0.460 2.750 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.242 -1.260 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.480 -0.572 4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.136 -2.180 3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.132 -1.415 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.100 -2.340 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.748 -0.838 1.627 1.00 0.00 H new ATOM 382 N ILE A 29 -6.703 2.604 4.630 1.00 0.00 N ATOM 383 CA ILE A 29 -6.106 3.857 4.184 1.00 0.00 C ATOM 384 C ILE A 29 -5.289 4.503 5.297 1.00 0.00 C ATOM 385 O ILE A 29 -4.202 5.030 5.057 1.00 0.00 O ATOM 386 CB ILE A 29 -7.178 4.853 3.704 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.963 4.265 2.530 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.535 6.174 3.310 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.234 5.021 2.214 1.00 0.00 C ATOM 0 H ILE A 29 -7.721 2.579 4.576 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.449 3.614 3.349 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.872 5.039 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.326 4.256 1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.213 3.228 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.305 6.867 2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.017 6.597 4.170 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.821 6.005 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.739 4.548 1.371 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.891 5.008 3.084 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.990 6.052 1.959 1.00 0.00 H new ATOM 401 N GLN A 30 -5.818 4.458 6.515 1.00 0.00 N ATOM 402 CA GLN A 30 -5.137 5.039 7.666 1.00 0.00 C ATOM 403 C GLN A 30 -3.783 4.373 7.890 1.00 0.00 C ATOM 404 O GLN A 30 -2.762 5.049 8.025 1.00 0.00 O ATOM 405 CB GLN A 30 -6.001 4.900 8.921 1.00 0.00 C ATOM 406 CG GLN A 30 -5.751 3.614 9.692 1.00 0.00 C ATOM 407 CD GLN A 30 -6.537 3.548 10.987 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.658 4.049 11.072 1.00 0.00 O ATOM 409 NE2 GLN A 30 -5.951 2.928 12.004 1.00 0.00 N ATOM 0 H GLN A 30 -6.716 4.025 6.731 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.972 6.097 7.463 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.813 5.750 9.577 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.052 4.944 8.635 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.017 2.762 9.066 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.687 3.528 9.912 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.020 2.527 11.889 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.432 2.853 12.901 1.00 0.00 H new ATOM 418 N HIS A 31 -3.782 3.045 7.930 1.00 0.00 N ATOM 419 CA HIS A 31 -2.553 2.287 8.138 1.00 0.00 C ATOM 420 C HIS A 31 -1.550 2.561 7.021 1.00 0.00 C ATOM 421 O HIS A 31 -0.353 2.700 7.270 1.00 0.00 O ATOM 422 CB HIS A 31 -2.857 0.791 8.210 1.00 0.00 C ATOM 423 CG HIS A 31 -1.699 -0.076 7.822 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.858 -0.665 8.743 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.244 -0.452 6.605 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.065 -1.365 8.108 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.147 -1.253 6.809 1.00 0.00 N ATOM 0 H HIS A 31 -4.618 2.471 7.821 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.114 2.607 9.083 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.164 0.540 9.225 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.701 0.569 7.557 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.936 -0.574 9.756 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.665 -0.174 5.650 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.858 -1.932 8.572 1.00 0.00 H new ATOM 435 N GLN A 32 -2.048 2.637 5.791 1.00 0.00 N ATOM 436 CA GLN A 32 -1.195 2.893 4.637 1.00 0.00 C ATOM 437 C GLN A 32 -0.219 4.029 4.923 1.00 0.00 C ATOM 438 O GLN A 32 0.857 4.101 4.327 1.00 0.00 O ATOM 439 CB GLN A 32 -2.047 3.233 3.412 1.00 0.00 C ATOM 440 CG GLN A 32 -2.593 2.010 2.693 1.00 0.00 C ATOM 441 CD GLN A 32 -2.788 2.245 1.208 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.759 3.383 0.739 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.988 1.167 0.459 1.00 0.00 N ATOM 0 H GLN A 32 -3.037 2.525 5.568 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.622 1.989 4.433 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.880 3.864 3.723 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.448 3.817 2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.910 1.173 2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.545 1.725 3.140 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.004 0.243 0.890 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.125 1.263 -0.547 1.00 0.00 H new ATOM 452 N ARG A 33 -0.600 4.915 5.837 1.00 0.00 N ATOM 453 CA ARG A 33 0.242 6.048 6.200 1.00 0.00 C ATOM 454 C ARG A 33 1.648 5.585 6.569 1.00 0.00 C ATOM 455 O ARG A 33 2.638 6.209 6.188 1.00 0.00 O ATOM 456 CB ARG A 33 -0.377 6.816 7.370 1.00 0.00 C ATOM 457 CG ARG A 33 -1.492 7.762 6.955 1.00 0.00 C ATOM 458 CD ARG A 33 -2.014 8.561 8.139 1.00 0.00 C ATOM 459 NE ARG A 33 -3.183 9.362 7.787 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.671 10.328 8.557 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.095 10.611 9.717 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.739 11.013 8.167 1.00 0.00 N ATOM 0 H ARG A 33 -1.486 4.870 6.340 1.00 0.00 H new ATOM 0 HA ARG A 33 0.311 6.709 5.336 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.768 6.103 8.096 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.404 7.387 7.873 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.125 8.444 6.188 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.308 7.192 6.511 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.272 7.880 8.950 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.225 9.215 8.511 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.651 9.169 6.901 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.275 10.086 10.020 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.472 11.353 10.306 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.185 10.798 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.113 11.755 8.759 1.00 0.00 H new ATOM 476 N VAL A 34 1.727 4.487 7.314 1.00 0.00 N ATOM 477 CA VAL A 34 3.012 3.940 7.734 1.00 0.00 C ATOM 478 C VAL A 34 3.905 3.651 6.533 1.00 0.00 C ATOM 479 O VAL A 34 5.111 3.446 6.678 1.00 0.00 O ATOM 480 CB VAL A 34 2.830 2.645 8.548 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.848 2.864 9.688 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.370 1.509 7.647 1.00 0.00 C ATOM 0 H VAL A 34 0.917 3.959 7.639 1.00 0.00 H new ATOM 0 HA VAL A 34 3.487 4.693 8.363 1.00 0.00 H new ATOM 0 HB VAL A 34 3.793 2.369 8.978 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.732 1.938 10.252 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.225 3.646 10.348 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.882 3.165 9.283 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.247 0.602 8.239 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.419 1.773 7.185 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.115 1.337 6.870 1.00 0.00 H new ATOM 492 N HIS A 35 3.307 3.637 5.347 1.00 0.00 N ATOM 493 CA HIS A 35 4.049 3.374 4.119 1.00 0.00 C ATOM 494 C HIS A 35 4.126 4.628 3.252 1.00 0.00 C ATOM 495 O HIS A 35 4.298 4.545 2.036 1.00 0.00 O ATOM 496 CB HIS A 35 3.393 2.238 3.335 1.00 0.00 C ATOM 497 CG HIS A 35 3.246 0.973 4.123 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.316 0.178 4.477 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.146 0.368 4.629 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.880 -0.863 5.164 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.567 -0.771 5.271 1.00 0.00 N ATOM 0 H HIS A 35 2.310 3.805 5.210 1.00 0.00 H new ATOM 0 HA HIS A 35 5.062 3.079 4.392 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.409 2.562 2.997 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.985 2.034 2.443 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.127 0.716 4.544 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.493 -1.654 5.569 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.963 -1.438 5.752 1.00 0.00 H new