USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 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 120:sc= 0.0918 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.246 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.296 K(o=-0.37,f=-2.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.412 K(o=-0.37,f=-1.3) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= 0.741 (180deg=0.341) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0488 X(o=-0.049,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0982 K(o=-0.098,f=-1.8!) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.527 F(o=-1.1,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.216 -10.364 3.327 1.00 0.00 N ATOM 103 CA LYS A 11 -10.977 -9.122 3.272 1.00 0.00 C ATOM 104 C LYS A 11 -10.745 -8.399 1.949 1.00 0.00 C ATOM 105 O LYS A 11 -9.682 -8.502 1.336 1.00 0.00 O ATOM 106 CB LYS A 11 -10.590 -8.210 4.439 1.00 0.00 C ATOM 107 CG LYS A 11 -10.662 -8.892 5.794 1.00 0.00 C ATOM 108 CD LYS A 11 -12.044 -8.758 6.412 1.00 0.00 C ATOM 109 CE LYS A 11 -12.372 -9.945 7.306 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.798 -9.940 7.733 1.00 0.00 N ATOM 0 HA LYS A 11 -12.036 -9.371 3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.576 -7.842 4.281 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.248 -7.341 4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.412 -9.947 5.685 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.920 -8.456 6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.096 -7.838 6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.791 -8.679 5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.156 -10.871 6.774 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.729 -9.925 8.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.981 -10.764 8.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.999 -9.068 8.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.412 -9.985 6.894 1.00 0.00 H new ATOM 124 N PRO A 12 -11.761 -7.649 1.498 1.00 0.00 N ATOM 125 CA PRO A 12 -11.690 -6.893 0.244 1.00 0.00 C ATOM 126 C PRO A 12 -10.729 -5.713 0.332 1.00 0.00 C ATOM 127 O PRO A 12 -10.509 -5.004 -0.650 1.00 0.00 O ATOM 128 CB PRO A 12 -13.126 -6.400 0.045 1.00 0.00 C ATOM 129 CG PRO A 12 -13.704 -6.355 1.418 1.00 0.00 C ATOM 130 CD PRO A 12 -13.057 -7.481 2.176 1.00 0.00 C ATOM 0 HA PRO A 12 -11.316 -7.503 -0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.146 -5.417 -0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.690 -7.073 -0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.502 -5.396 1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.787 -6.475 1.390 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.930 -7.235 3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.655 -8.391 2.131 1.00 0.00 H new ATOM 138 N TYR A 13 -10.159 -5.507 1.514 1.00 0.00 N ATOM 139 CA TYR A 13 -9.223 -4.411 1.731 1.00 0.00 C ATOM 140 C TYR A 13 -7.915 -4.921 2.328 1.00 0.00 C ATOM 141 O TYR A 13 -7.879 -5.379 3.470 1.00 0.00 O ATOM 142 CB TYR A 13 -9.841 -3.359 2.654 1.00 0.00 C ATOM 143 CG TYR A 13 -11.268 -3.007 2.299 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.577 -2.416 1.081 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.308 -3.266 3.184 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.879 -2.091 0.754 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.614 -2.947 2.864 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.894 -2.359 1.648 1.00 0.00 C ATOM 149 OH TYR A 13 -15.193 -2.039 1.326 1.00 0.00 O ATOM 0 H TYR A 13 -10.329 -6.085 2.337 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.007 -3.955 0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.810 -3.725 3.680 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.233 -2.455 2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.785 -2.207 0.377 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.092 -3.724 4.138 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.101 -1.629 -0.197 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.411 -3.157 3.562 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.785 -2.294 2.064 1.00 0.00 H new ATOM 159 N GLU A 14 -6.843 -4.838 1.546 1.00 0.00 N ATOM 160 CA GLU A 14 -5.533 -5.292 1.997 1.00 0.00 C ATOM 161 C GLU A 14 -4.448 -4.288 1.616 1.00 0.00 C ATOM 162 O GLU A 14 -4.631 -3.473 0.711 1.00 0.00 O ATOM 163 CB GLU A 14 -5.208 -6.662 1.398 1.00 0.00 C ATOM 164 CG GLU A 14 -4.313 -7.516 2.280 1.00 0.00 C ATOM 165 CD GLU A 14 -4.178 -8.938 1.770 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.701 -9.116 0.630 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.549 -9.872 2.511 1.00 0.00 O ATOM 0 H GLU A 14 -6.856 -4.461 0.598 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.561 -5.376 3.083 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.139 -7.198 1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.723 -6.521 0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.325 -7.060 2.339 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.717 -7.534 3.292 1.00 0.00 H new ATOM 174 N CYS A 15 -3.318 -4.354 2.312 1.00 0.00 N ATOM 175 CA CYS A 15 -2.204 -3.452 2.049 1.00 0.00 C ATOM 176 C CYS A 15 -1.166 -4.117 1.149 1.00 0.00 C ATOM 177 O CYS A 15 -0.592 -5.148 1.501 1.00 0.00 O ATOM 178 CB CYS A 15 -1.552 -3.016 3.363 1.00 0.00 C ATOM 179 SG CYS A 15 -0.275 -1.731 3.169 1.00 0.00 S ATOM 0 H CYS A 15 -3.150 -5.023 3.063 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.594 -2.573 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.326 -2.645 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.105 -3.888 3.841 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.617 -0.674 3.844 1.00 0.00 H new ATOM 184 N LYS A 16 -0.930 -3.519 -0.014 1.00 0.00 N ATOM 185 CA LYS A 16 0.039 -4.051 -0.964 1.00 0.00 C ATOM 186 C LYS A 16 1.445 -3.554 -0.644 1.00 0.00 C ATOM 187 O LYS A 16 2.280 -3.408 -1.536 1.00 0.00 O ATOM 188 CB LYS A 16 -0.342 -3.650 -2.391 1.00 0.00 C ATOM 189 CG LYS A 16 -1.411 -4.535 -3.007 1.00 0.00 C ATOM 190 CD LYS A 16 -0.803 -5.733 -3.717 1.00 0.00 C ATOM 191 CE LYS A 16 -1.866 -6.562 -4.422 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.352 -7.902 -4.819 1.00 0.00 N ATOM 0 H LYS A 16 -1.397 -2.666 -0.321 1.00 0.00 H new ATOM 0 HA LYS A 16 0.030 -5.138 -0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.694 -2.618 -2.388 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.549 -3.681 -3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.092 -4.879 -2.229 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.003 -3.954 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.066 -5.391 -4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.274 -6.355 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.727 -6.684 -3.765 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.214 -6.030 -5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.106 -8.436 -5.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.546 -7.787 -5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.044 -8.421 -3.972 1.00 0.00 H new ATOM 206 N GLU A 17 1.700 -3.299 0.636 1.00 0.00 N ATOM 207 CA GLU A 17 3.006 -2.819 1.073 1.00 0.00 C ATOM 208 C GLU A 17 3.606 -3.752 2.121 1.00 0.00 C ATOM 209 O GLU A 17 4.822 -3.929 2.188 1.00 0.00 O ATOM 210 CB GLU A 17 2.890 -1.403 1.641 1.00 0.00 C ATOM 211 CG GLU A 17 2.021 -0.480 0.803 1.00 0.00 C ATOM 212 CD GLU A 17 2.808 0.248 -0.269 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.429 1.284 0.052 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.804 -0.216 -1.428 1.00 0.00 O ATOM 0 H GLU A 17 1.020 -3.417 1.387 1.00 0.00 H new ATOM 0 HA GLU A 17 3.667 -2.802 0.206 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.480 -1.458 2.649 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.887 -0.972 1.725 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.227 -1.061 0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.540 0.250 1.454 1.00 0.00 H new ATOM 221 N CYS A 18 2.743 -4.345 2.939 1.00 0.00 N ATOM 222 CA CYS A 18 3.185 -5.259 3.985 1.00 0.00 C ATOM 223 C CYS A 18 2.398 -6.565 3.935 1.00 0.00 C ATOM 224 O CYS A 18 2.968 -7.650 4.044 1.00 0.00 O ATOM 225 CB CYS A 18 3.026 -4.608 5.361 1.00 0.00 C ATOM 226 SG CYS A 18 1.343 -4.000 5.705 1.00 0.00 S ATOM 0 H CYS A 18 1.733 -4.209 2.897 1.00 0.00 H new ATOM 0 HA CYS A 18 4.238 -5.483 3.815 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.303 -5.331 6.128 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.725 -3.775 5.440 1.00 0.00 H new ATOM 0 HG CYS A 18 0.942 -3.253 4.720 1.00 0.00 H new ATOM 231 N GLY A 19 1.084 -6.452 3.768 1.00 0.00 N ATOM 232 CA GLY A 19 0.240 -7.631 3.705 1.00 0.00 C ATOM 233 C GLY A 19 -0.722 -7.719 4.874 1.00 0.00 C ATOM 234 O GLY A 19 -0.704 -8.689 5.632 1.00 0.00 O ATOM 0 H GLY A 19 0.589 -5.565 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.325 -7.620 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.867 -8.522 3.687 1.00 0.00 H new ATOM 238 N LYS A 20 -1.563 -6.701 5.023 1.00 0.00 N ATOM 239 CA LYS A 20 -2.537 -6.666 6.108 1.00 0.00 C ATOM 240 C LYS A 20 -3.932 -6.353 5.577 1.00 0.00 C ATOM 241 O LYS A 20 -4.111 -5.433 4.779 1.00 0.00 O ATOM 242 CB LYS A 20 -2.131 -5.623 7.151 1.00 0.00 C ATOM 243 CG LYS A 20 -2.998 -5.639 8.398 1.00 0.00 C ATOM 244 CD LYS A 20 -2.412 -4.768 9.496 1.00 0.00 C ATOM 245 CE LYS A 20 -3.091 -5.026 10.833 1.00 0.00 C ATOM 246 NZ LYS A 20 -4.543 -4.701 10.790 1.00 0.00 N ATOM 0 H LYS A 20 -1.590 -5.889 4.406 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.558 -7.650 6.576 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.093 -5.794 7.438 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.178 -4.632 6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.000 -5.288 8.150 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.099 -6.663 8.759 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.343 -4.963 9.586 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.523 -3.718 9.227 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.961 -6.072 11.110 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.608 -4.429 11.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.870 -4.444 11.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.701 -3.902 10.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.074 -5.529 10.454 1.00 0.00 H new ATOM 260 N ALA A 21 -4.918 -7.123 6.026 1.00 0.00 N ATOM 261 CA ALA A 21 -6.297 -6.925 5.599 1.00 0.00 C ATOM 262 C ALA A 21 -7.104 -6.196 6.668 1.00 0.00 C ATOM 263 O ALA A 21 -6.984 -6.489 7.858 1.00 0.00 O ATOM 264 CB ALA A 21 -6.944 -8.261 5.266 1.00 0.00 C ATOM 0 H ALA A 21 -4.787 -7.890 6.686 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.288 -6.305 4.703 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.974 -8.097 4.949 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.389 -8.744 4.462 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.934 -8.900 6.149 1.00 0.00 H new ATOM 270 N PHE A 22 -7.926 -5.245 6.237 1.00 0.00 N ATOM 271 CA PHE A 22 -8.752 -4.473 7.159 1.00 0.00 C ATOM 272 C PHE A 22 -10.228 -4.589 6.793 1.00 0.00 C ATOM 273 O PHE A 22 -10.612 -4.378 5.642 1.00 0.00 O ATOM 274 CB PHE A 22 -8.326 -3.003 7.149 1.00 0.00 C ATOM 275 CG PHE A 22 -6.852 -2.805 7.359 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.946 -3.137 6.365 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.372 -2.286 8.551 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.589 -2.956 6.555 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.016 -2.102 8.746 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.124 -2.438 7.747 1.00 0.00 C ATOM 0 H PHE A 22 -8.038 -4.990 5.256 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.611 -4.878 8.161 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.613 -2.556 6.197 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.871 -2.470 7.928 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.304 -3.542 5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.065 -2.022 9.336 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.893 -3.219 5.772 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.654 -1.696 9.679 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.064 -2.296 7.898 1.00 0.00 H new ATOM 290 N SER A 23 -11.052 -4.925 7.780 1.00 0.00 N ATOM 291 CA SER A 23 -12.486 -5.074 7.563 1.00 0.00 C ATOM 292 C SER A 23 -13.060 -3.844 6.865 1.00 0.00 C ATOM 293 O SER A 23 -13.907 -3.959 5.979 1.00 0.00 O ATOM 294 CB SER A 23 -13.205 -5.300 8.894 1.00 0.00 C ATOM 295 OG SER A 23 -13.056 -4.181 9.751 1.00 0.00 O ATOM 0 H SER A 23 -10.751 -5.099 8.739 1.00 0.00 H new ATOM 0 HA SER A 23 -12.643 -5.942 6.922 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.264 -5.484 8.712 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.805 -6.190 9.380 1.00 0.00 H new ATOM 0 HG SER A 23 -13.526 -4.350 10.594 1.00 0.00 H new ATOM 301 N GLN A 24 -12.591 -2.668 7.271 1.00 0.00 N ATOM 302 CA GLN A 24 -13.058 -1.417 6.685 1.00 0.00 C ATOM 303 C GLN A 24 -12.018 -0.842 5.730 1.00 0.00 C ATOM 304 O GLN A 24 -10.814 -0.986 5.945 1.00 0.00 O ATOM 305 CB GLN A 24 -13.375 -0.402 7.785 1.00 0.00 C ATOM 306 CG GLN A 24 -14.678 -0.684 8.516 1.00 0.00 C ATOM 307 CD GLN A 24 -15.207 0.530 9.254 1.00 0.00 C ATOM 308 OE1 GLN A 24 -14.457 1.455 9.570 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.505 0.534 9.534 1.00 0.00 N ATOM 0 H GLN A 24 -11.889 -2.556 8.002 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.967 -1.626 6.120 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.558 -0.393 8.506 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.423 0.594 7.346 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.426 -1.024 7.800 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.524 -1.497 9.225 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.090 -0.253 9.254 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.917 1.324 10.030 1.00 0.00 H new ATOM 318 N THR A 25 -12.489 -0.188 4.673 1.00 0.00 N ATOM 319 CA THR A 25 -11.600 0.408 3.684 1.00 0.00 C ATOM 320 C THR A 25 -10.797 1.554 4.286 1.00 0.00 C ATOM 321 O THR A 25 -9.593 1.673 4.052 1.00 0.00 O ATOM 322 CB THR A 25 -12.385 0.931 2.466 1.00 0.00 C ATOM 323 OG1 THR A 25 -11.488 1.534 1.527 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.436 1.944 2.894 1.00 0.00 C ATOM 0 H THR A 25 -13.482 -0.058 4.480 1.00 0.00 H new ATOM 0 HA THR A 25 -10.918 -0.378 3.358 1.00 0.00 H new ATOM 0 HB THR A 25 -12.888 0.086 1.996 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.995 1.862 0.755 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.977 2.299 2.017 1.00 0.00 H new ATOM 0 HG22 THR A 25 -14.135 1.473 3.586 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.950 2.786 3.386 1.00 0.00 H new ATOM 332 N THR A 26 -11.468 2.396 5.065 1.00 0.00 N ATOM 333 CA THR A 26 -10.817 3.534 5.702 1.00 0.00 C ATOM 334 C THR A 26 -9.694 3.078 6.627 1.00 0.00 C ATOM 335 O THR A 26 -8.731 3.809 6.858 1.00 0.00 O ATOM 336 CB THR A 26 -11.821 4.377 6.509 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.126 5.370 7.272 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.641 3.497 7.440 1.00 0.00 C ATOM 0 H THR A 26 -12.464 2.311 5.270 1.00 0.00 H new ATOM 0 HA THR A 26 -10.400 4.147 4.903 1.00 0.00 H new ATOM 0 HB THR A 26 -12.497 4.866 5.808 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.772 5.903 7.781 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.343 4.115 8.000 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.192 2.761 6.854 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.976 2.983 8.135 1.00 0.00 H new ATOM 346 N HIS A 27 -9.824 1.864 7.153 1.00 0.00 N ATOM 347 CA HIS A 27 -8.818 1.310 8.053 1.00 0.00 C ATOM 348 C HIS A 27 -7.510 1.052 7.312 1.00 0.00 C ATOM 349 O HIS A 27 -6.426 1.324 7.831 1.00 0.00 O ATOM 350 CB HIS A 27 -9.326 0.012 8.681 1.00 0.00 C ATOM 351 CG HIS A 27 -10.097 0.221 9.948 1.00 0.00 C ATOM 352 ND1 HIS A 27 -10.163 -0.720 10.953 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.837 1.273 10.371 1.00 0.00 C ATOM 354 CE1 HIS A 27 -10.911 -0.257 11.939 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.332 0.951 11.610 1.00 0.00 N ATOM 0 H HIS A 27 -10.615 1.246 6.972 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.631 2.038 8.842 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.959 -0.506 7.961 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.477 -0.640 8.886 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.006 2.194 9.833 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.139 -0.778 12.857 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.928 1.548 12.184 1.00 0.00 H new ATOM 363 N LEU A 28 -7.617 0.525 6.097 1.00 0.00 N ATOM 364 CA LEU A 28 -6.442 0.230 5.285 1.00 0.00 C ATOM 365 C LEU A 28 -5.721 1.513 4.884 1.00 0.00 C ATOM 366 O LEU A 28 -4.514 1.647 5.087 1.00 0.00 O ATOM 367 CB LEU A 28 -6.845 -0.554 4.035 1.00 0.00 C ATOM 368 CG LEU A 28 -5.748 -0.765 2.991 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.571 -1.513 3.598 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.295 -1.516 1.786 1.00 0.00 C ATOM 0 H LEU A 28 -8.505 0.293 5.653 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.761 -0.376 5.883 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.214 -1.531 4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.677 -0.036 3.558 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.399 0.212 2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.800 -1.654 2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.163 -0.937 4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.906 -2.485 3.961 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.500 -1.657 1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.672 -2.488 2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.105 -0.942 1.336 1.00 0.00 H new ATOM 382 N ILE A 29 -6.468 2.452 4.315 1.00 0.00 N ATOM 383 CA ILE A 29 -5.900 3.725 3.889 1.00 0.00 C ATOM 384 C ILE A 29 -5.210 4.435 5.048 1.00 0.00 C ATOM 385 O ILE A 29 -4.097 4.940 4.904 1.00 0.00 O ATOM 386 CB ILE A 29 -6.980 4.655 3.302 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.680 3.978 2.122 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.363 5.977 2.872 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.051 4.546 1.827 1.00 0.00 C ATOM 0 H ILE A 29 -7.468 2.356 4.138 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.166 3.500 3.116 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.723 4.857 4.073 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.056 4.077 1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.774 2.912 2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.138 6.623 2.460 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.906 6.463 3.734 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.602 5.794 2.114 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.488 4.019 0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.691 4.423 2.700 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.962 5.606 1.589 1.00 0.00 H new ATOM 401 N GLN A 30 -5.877 4.467 6.197 1.00 0.00 N ATOM 402 CA GLN A 30 -5.326 5.114 7.382 1.00 0.00 C ATOM 403 C GLN A 30 -4.040 4.426 7.830 1.00 0.00 C ATOM 404 O GLN A 30 -3.183 5.042 8.463 1.00 0.00 O ATOM 405 CB GLN A 30 -6.349 5.099 8.519 1.00 0.00 C ATOM 406 CG GLN A 30 -7.510 6.056 8.306 1.00 0.00 C ATOM 407 CD GLN A 30 -7.175 7.479 8.709 1.00 0.00 C ATOM 408 OE1 GLN A 30 -6.260 7.713 9.499 1.00 0.00 O ATOM 409 NE2 GLN A 30 -7.915 8.438 8.166 1.00 0.00 N ATOM 0 H GLN A 30 -6.799 4.053 6.333 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.093 6.148 7.126 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.739 4.087 8.632 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.846 5.353 9.452 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.802 6.039 7.256 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.370 5.712 8.881 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.663 8.198 7.516 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.735 9.415 8.399 1.00 0.00 H new ATOM 418 N HIS A 31 -3.913 3.145 7.496 1.00 0.00 N ATOM 419 CA HIS A 31 -2.731 2.374 7.864 1.00 0.00 C ATOM 420 C HIS A 31 -1.584 2.641 6.894 1.00 0.00 C ATOM 421 O HIS A 31 -0.422 2.696 7.294 1.00 0.00 O ATOM 422 CB HIS A 31 -3.058 0.880 7.886 1.00 0.00 C ATOM 423 CG HIS A 31 -1.867 0.003 7.653 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.108 -0.523 8.678 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.305 -0.441 6.505 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.130 -1.252 8.169 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.228 -1.219 6.853 1.00 0.00 N ATOM 0 H HIS A 31 -4.613 2.620 6.972 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.420 2.686 8.861 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.502 0.628 8.849 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.809 0.669 7.124 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.641 -0.224 5.502 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.621 -1.784 8.734 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.395 -1.694 6.200 1.00 0.00 H new ATOM 435 N GLN A 32 -1.920 2.807 5.619 1.00 0.00 N ATOM 436 CA GLN A 32 -0.918 3.067 4.593 1.00 0.00 C ATOM 437 C GLN A 32 -0.026 4.240 4.988 1.00 0.00 C ATOM 438 O GLN A 32 1.086 4.385 4.481 1.00 0.00 O ATOM 439 CB GLN A 32 -1.593 3.354 3.251 1.00 0.00 C ATOM 440 CG GLN A 32 -2.053 2.103 2.521 1.00 0.00 C ATOM 441 CD GLN A 32 -3.093 2.396 1.457 1.00 0.00 C ATOM 442 OE1 GLN A 32 -3.928 1.409 1.157 1.00 0.00 O flip ATOM 443 NE2 GLN A 32 -3.144 3.498 0.911 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.878 2.766 5.272 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.296 2.177 4.495 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.452 4.004 3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.898 3.901 2.614 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.192 1.620 2.059 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.466 1.397 3.242 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.482 4.228 1.173 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.849 3.681 0.197 1.00 0.00 H new ATOM 452 N ARG A 33 -0.522 5.074 5.896 1.00 0.00 N ATOM 453 CA ARG A 33 0.229 6.235 6.358 1.00 0.00 C ATOM 454 C ARG A 33 1.558 5.811 6.977 1.00 0.00 C ATOM 455 O ARG A 33 2.565 6.507 6.848 1.00 0.00 O ATOM 456 CB ARG A 33 -0.592 7.028 7.377 1.00 0.00 C ATOM 457 CG ARG A 33 -1.667 7.898 6.748 1.00 0.00 C ATOM 458 CD ARG A 33 -2.993 7.161 6.647 1.00 0.00 C ATOM 459 NE ARG A 33 -3.946 7.863 5.792 1.00 0.00 N ATOM 460 CZ ARG A 33 -4.572 8.979 6.152 1.00 0.00 C ATOM 461 NH1 ARG A 33 -4.344 9.516 7.342 1.00 0.00 N ATOM 462 NH2 ARG A 33 -5.426 9.560 5.319 1.00 0.00 N ATOM 0 H ARG A 33 -1.441 4.967 6.326 1.00 0.00 H new ATOM 0 HA ARG A 33 0.436 6.870 5.496 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.061 6.333 8.073 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.079 7.659 7.960 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.797 8.803 7.341 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.347 8.211 5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.822 6.159 6.253 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.419 7.043 7.643 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.142 7.476 4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.687 9.073 7.984 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.826 10.372 7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.602 9.150 4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.906 10.416 5.596 1.00 0.00 H new ATOM 476 N VAL A 34 1.552 4.666 7.652 1.00 0.00 N ATOM 477 CA VAL A 34 2.756 4.149 8.291 1.00 0.00 C ATOM 478 C VAL A 34 3.861 3.910 7.269 1.00 0.00 C ATOM 479 O VAL A 34 5.044 3.892 7.611 1.00 0.00 O ATOM 480 CB VAL A 34 2.472 2.834 9.042 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.146 2.917 9.782 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.481 1.658 8.077 1.00 0.00 C ATOM 0 H VAL A 34 0.726 4.079 7.770 1.00 0.00 H new ATOM 0 HA VAL A 34 3.084 4.903 9.006 1.00 0.00 H new ATOM 0 HB VAL A 34 3.261 2.678 9.777 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.963 1.979 10.306 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.182 3.734 10.502 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.342 3.097 9.069 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.279 0.737 8.624 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.713 1.805 7.317 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.457 1.588 7.598 1.00 0.00 H new ATOM 492 N HIS A 35 3.469 3.726 6.012 1.00 0.00 N ATOM 493 CA HIS A 35 4.427 3.489 4.939 1.00 0.00 C ATOM 494 C HIS A 35 4.866 4.804 4.302 1.00 0.00 C ATOM 495 O HIS A 35 5.307 4.833 3.152 1.00 0.00 O ATOM 496 CB HIS A 35 3.819 2.573 3.877 1.00 0.00 C ATOM 497 CG HIS A 35 3.515 1.194 4.378 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.475 0.214 4.514 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.349 0.635 4.778 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.913 -0.889 4.975 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.623 -0.660 5.144 1.00 0.00 N ATOM 0 H HIS A 35 2.494 3.737 5.712 1.00 0.00 H new ATOM 0 HA HIS A 35 5.303 3.003 5.369 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.901 3.025 3.502 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.507 2.501 3.034 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.465 0.324 4.293 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.383 1.117 4.804 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.422 -1.820 5.179 1.00 0.00 H new