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 27 HIS :FLIP no HD1:sc= -1.01 F(o=-9.4,f=-5.4) USER MOD Set 1.2: A 30 GLN :FLIP amide:sc= -4.39! C(o=-7!,f=-5.4!) USER MOD Set 2.1: A 15 CYS SG : rot -12:sc= -0.998 USER MOD Set 2.2: A 18 CYS SG : rot -57:sc= 0.132 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -0.381 K(o=-2.2,f=-3.6) USER MOD Set 2.4: A 32 GLN : amide:sc= -1.16 K(o=-2.2,f=-5.8!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= 0.183 K(o=-2.2,f=-5.5) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0714 X(o=-0.071,f=-0.0098) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.961 -9.815 3.753 1.00 0.00 N ATOM 103 CA LYS A 11 -11.681 -8.757 3.053 1.00 0.00 C ATOM 104 C LYS A 11 -10.940 -8.341 1.787 1.00 0.00 C ATOM 105 O LYS A 11 -9.741 -8.576 1.634 1.00 0.00 O ATOM 106 CB LYS A 11 -11.866 -7.546 3.970 1.00 0.00 C ATOM 107 CG LYS A 11 -13.147 -7.589 4.784 1.00 0.00 C ATOM 108 CD LYS A 11 -13.017 -8.517 5.980 1.00 0.00 C ATOM 109 CE LYS A 11 -13.432 -9.938 5.632 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.851 -10.705 6.838 1.00 0.00 N ATOM 0 HA LYS A 11 -12.660 -9.143 2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.016 -7.482 4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.860 -6.639 3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.395 -6.585 5.127 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.970 -7.922 4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.986 -8.514 6.333 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.635 -8.147 6.798 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.253 -9.911 4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.601 -10.450 5.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.126 -11.668 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.060 -10.753 7.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.660 -10.231 7.287 1.00 0.00 H new ATOM 124 N PRO A 12 -11.668 -7.708 0.855 1.00 0.00 N ATOM 125 CA PRO A 12 -11.099 -7.244 -0.414 1.00 0.00 C ATOM 126 C PRO A 12 -10.141 -6.073 -0.226 1.00 0.00 C ATOM 127 O PRO A 12 -9.572 -5.563 -1.192 1.00 0.00 O ATOM 128 CB PRO A 12 -12.328 -6.805 -1.214 1.00 0.00 C ATOM 129 CG PRO A 12 -13.348 -6.462 -0.184 1.00 0.00 C ATOM 130 CD PRO A 12 -13.102 -7.394 0.970 1.00 0.00 C ATOM 0 HA PRO A 12 -10.509 -8.019 -0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.102 -5.948 -1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.679 -7.602 -1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.253 -5.422 0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.357 -6.586 -0.578 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.335 -6.922 1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.717 -8.291 0.900 1.00 0.00 H new ATOM 138 N TYR A 13 -9.965 -5.653 1.022 1.00 0.00 N ATOM 139 CA TYR A 13 -9.076 -4.540 1.335 1.00 0.00 C ATOM 140 C TYR A 13 -7.829 -5.029 2.066 1.00 0.00 C ATOM 141 O TYR A 13 -7.902 -5.472 3.212 1.00 0.00 O ATOM 142 CB TYR A 13 -9.806 -3.501 2.188 1.00 0.00 C ATOM 143 CG TYR A 13 -11.237 -3.263 1.759 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.546 -2.963 0.439 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.279 -3.340 2.675 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.851 -2.744 0.043 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.587 -3.124 2.288 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.868 -2.826 0.971 1.00 0.00 C ATOM 149 OH TYR A 13 -15.170 -2.610 0.581 1.00 0.00 O ATOM 0 H TYR A 13 -10.426 -6.066 1.833 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.768 -4.078 0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.797 -3.826 3.228 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.261 -2.558 2.143 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.752 -2.900 -0.291 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.062 -3.573 3.707 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.074 -2.510 -0.988 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.385 -3.188 3.013 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.764 -2.706 1.355 1.00 0.00 H new ATOM 159 N GLU A 14 -6.685 -4.944 1.394 1.00 0.00 N ATOM 160 CA GLU A 14 -5.422 -5.377 1.979 1.00 0.00 C ATOM 161 C GLU A 14 -4.301 -4.400 1.639 1.00 0.00 C ATOM 162 O GLU A 14 -4.380 -3.665 0.654 1.00 0.00 O ATOM 163 CB GLU A 14 -5.059 -6.779 1.484 1.00 0.00 C ATOM 164 CG GLU A 14 -4.108 -7.523 2.406 1.00 0.00 C ATOM 165 CD GLU A 14 -3.683 -8.866 1.844 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.392 -9.864 2.090 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.640 -8.918 1.159 1.00 0.00 O ATOM 0 H GLU A 14 -6.607 -4.579 0.445 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.543 -5.402 3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.972 -7.363 1.370 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.606 -6.700 0.496 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.224 -6.910 2.581 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.588 -7.673 3.373 1.00 0.00 H new ATOM 174 N CYS A 15 -3.257 -4.396 2.461 1.00 0.00 N ATOM 175 CA CYS A 15 -2.120 -3.509 2.250 1.00 0.00 C ATOM 176 C CYS A 15 -1.030 -4.205 1.439 1.00 0.00 C ATOM 177 O CYS A 15 -0.030 -4.668 1.988 1.00 0.00 O ATOM 178 CB CYS A 15 -1.552 -3.044 3.592 1.00 0.00 C ATOM 179 SG CYS A 15 -0.481 -1.575 3.478 1.00 0.00 S ATOM 0 H CYS A 15 -3.175 -4.998 3.280 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.468 -2.641 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.379 -2.826 4.268 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.984 -3.861 4.036 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.194 -1.343 2.232 1.00 0.00 H new ATOM 184 N LYS A 16 -1.231 -4.276 0.127 1.00 0.00 N ATOM 185 CA LYS A 16 -0.267 -4.914 -0.762 1.00 0.00 C ATOM 186 C LYS A 16 1.158 -4.513 -0.396 1.00 0.00 C ATOM 187 O LYS A 16 2.110 -5.233 -0.694 1.00 0.00 O ATOM 188 CB LYS A 16 -0.557 -4.538 -2.217 1.00 0.00 C ATOM 189 CG LYS A 16 -0.399 -3.055 -2.505 1.00 0.00 C ATOM 190 CD LYS A 16 1.019 -2.719 -2.935 1.00 0.00 C ATOM 191 CE LYS A 16 1.223 -1.217 -3.063 1.00 0.00 C ATOM 192 NZ LYS A 16 0.844 -0.719 -4.414 1.00 0.00 N ATOM 0 H LYS A 16 -2.053 -3.899 -0.344 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.363 -5.994 -0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.112 -5.099 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.574 -4.842 -2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.097 -2.759 -3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.656 -2.481 -1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.725 -3.122 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.234 -3.199 -3.890 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.629 -0.704 -2.307 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.267 -0.974 -2.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.997 0.309 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.429 -1.190 -5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.159 -0.928 -4.592 1.00 0.00 H new ATOM 206 N GLU A 17 1.296 -3.360 0.251 1.00 0.00 N ATOM 207 CA GLU A 17 2.606 -2.864 0.657 1.00 0.00 C ATOM 208 C GLU A 17 3.266 -3.821 1.646 1.00 0.00 C ATOM 209 O GLU A 17 4.407 -4.243 1.452 1.00 0.00 O ATOM 210 CB GLU A 17 2.478 -1.474 1.283 1.00 0.00 C ATOM 211 CG GLU A 17 1.830 -0.451 0.365 1.00 0.00 C ATOM 212 CD GLU A 17 2.823 0.200 -0.577 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.042 0.063 -0.341 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.383 0.846 -1.551 1.00 0.00 O ATOM 0 H GLU A 17 0.517 -2.752 0.505 1.00 0.00 H new ATOM 0 HA GLU A 17 3.233 -2.797 -0.232 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.893 -1.550 2.199 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.469 -1.120 1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.047 -0.936 -0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.348 0.319 0.968 1.00 0.00 H new ATOM 221 N CYS A 18 2.542 -4.158 2.708 1.00 0.00 N ATOM 222 CA CYS A 18 3.056 -5.063 3.729 1.00 0.00 C ATOM 223 C CYS A 18 2.294 -6.385 3.717 1.00 0.00 C ATOM 224 O CYS A 18 2.890 -7.457 3.806 1.00 0.00 O ATOM 225 CB CYS A 18 2.954 -4.415 5.112 1.00 0.00 C ATOM 226 SG CYS A 18 1.269 -3.892 5.565 1.00 0.00 S ATOM 0 H CYS A 18 1.597 -3.818 2.884 1.00 0.00 H new ATOM 0 HA CYS A 18 4.104 -5.266 3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.317 -5.120 5.860 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.613 -3.548 5.145 1.00 0.00 H new ATOM 0 HG CYS A 18 0.814 -3.069 4.667 1.00 0.00 H new ATOM 231 N GLY A 19 0.972 -6.299 3.606 1.00 0.00 N ATOM 232 CA GLY A 19 0.150 -7.495 3.584 1.00 0.00 C ATOM 233 C GLY A 19 -0.762 -7.594 4.791 1.00 0.00 C ATOM 234 O GLY A 19 -0.629 -8.507 5.606 1.00 0.00 O ATOM 0 H GLY A 19 0.456 -5.423 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.453 -7.501 2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.794 -8.374 3.546 1.00 0.00 H new ATOM 238 N LYS A 20 -1.691 -6.651 4.907 1.00 0.00 N ATOM 239 CA LYS A 20 -2.629 -6.634 6.023 1.00 0.00 C ATOM 240 C LYS A 20 -4.037 -6.293 5.545 1.00 0.00 C ATOM 241 O LYS A 20 -4.242 -5.299 4.850 1.00 0.00 O ATOM 242 CB LYS A 20 -2.179 -5.623 7.079 1.00 0.00 C ATOM 243 CG LYS A 20 -2.855 -5.809 8.427 1.00 0.00 C ATOM 244 CD LYS A 20 -2.423 -4.743 9.419 1.00 0.00 C ATOM 245 CE LYS A 20 -3.252 -4.799 10.693 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.683 -5.754 11.684 1.00 0.00 N ATOM 0 H LYS A 20 -1.814 -5.888 4.241 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.646 -7.630 6.466 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.100 -5.702 7.209 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.383 -4.616 6.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.937 -5.773 8.301 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.613 -6.795 8.823 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.369 -4.877 9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.522 -3.758 8.962 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.305 -3.804 11.136 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.273 -5.094 10.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.277 -5.763 12.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.656 -6.708 11.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.718 -5.459 11.936 1.00 0.00 H new ATOM 260 N ALA A 21 -5.003 -7.124 5.923 1.00 0.00 N ATOM 261 CA ALA A 21 -6.391 -6.909 5.535 1.00 0.00 C ATOM 262 C ALA A 21 -7.173 -6.227 6.653 1.00 0.00 C ATOM 263 O ALA A 21 -6.966 -6.512 7.832 1.00 0.00 O ATOM 264 CB ALA A 21 -7.046 -8.230 5.160 1.00 0.00 C ATOM 0 H ALA A 21 -4.849 -7.953 6.498 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.402 -6.252 4.665 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.082 -8.053 4.872 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.509 -8.678 4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.017 -8.906 6.014 1.00 0.00 H new ATOM 270 N PHE A 22 -8.072 -5.325 6.274 1.00 0.00 N ATOM 271 CA PHE A 22 -8.884 -4.601 7.245 1.00 0.00 C ATOM 272 C PHE A 22 -10.371 -4.817 6.979 1.00 0.00 C ATOM 273 O PHE A 22 -10.777 -5.096 5.851 1.00 0.00 O ATOM 274 CB PHE A 22 -8.559 -3.106 7.201 1.00 0.00 C ATOM 275 CG PHE A 22 -7.099 -2.805 7.387 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.196 -3.026 6.360 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.630 -2.302 8.590 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.852 -2.749 6.528 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.288 -2.023 8.764 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.397 -2.248 7.732 1.00 0.00 C ATOM 0 H PHE A 22 -8.257 -5.078 5.302 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.650 -4.988 8.237 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.887 -2.699 6.245 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.129 -2.595 7.977 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.546 -3.419 5.417 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.321 -2.126 9.401 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.159 -2.924 5.719 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.936 -1.629 9.706 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.347 -2.033 7.867 1.00 0.00 H new ATOM 290 N SER A 23 -11.179 -4.686 8.027 1.00 0.00 N ATOM 291 CA SER A 23 -12.621 -4.871 7.908 1.00 0.00 C ATOM 292 C SER A 23 -13.264 -3.684 7.199 1.00 0.00 C ATOM 293 O SER A 23 -14.372 -3.788 6.673 1.00 0.00 O ATOM 294 CB SER A 23 -13.248 -5.055 9.292 1.00 0.00 C ATOM 295 OG SER A 23 -13.044 -3.909 10.100 1.00 0.00 O ATOM 0 H SER A 23 -10.860 -4.453 8.967 1.00 0.00 H new ATOM 0 HA SER A 23 -12.800 -5.767 7.314 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.316 -5.245 9.188 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.814 -5.929 9.778 1.00 0.00 H new ATOM 0 HG SER A 23 -13.455 -4.051 10.978 1.00 0.00 H new ATOM 301 N GLN A 24 -12.561 -2.556 7.190 1.00 0.00 N ATOM 302 CA GLN A 24 -13.064 -1.348 6.546 1.00 0.00 C ATOM 303 C GLN A 24 -11.979 -0.690 5.700 1.00 0.00 C ATOM 304 O GLN A 24 -10.822 -0.604 6.111 1.00 0.00 O ATOM 305 CB GLN A 24 -13.576 -0.361 7.597 1.00 0.00 C ATOM 306 CG GLN A 24 -14.992 -0.652 8.066 1.00 0.00 C ATOM 307 CD GLN A 24 -16.041 -0.212 7.064 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.835 -1.022 6.582 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.051 1.076 6.743 1.00 0.00 N ATOM 0 H GLN A 24 -11.642 -2.453 7.621 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.888 -1.631 5.891 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.906 -0.379 8.457 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.539 0.647 7.185 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.097 -1.721 8.250 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.167 -0.146 9.015 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -15.375 1.712 7.166 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.734 1.429 6.073 1.00 0.00 H new ATOM 318 N THR A 25 -12.361 -0.228 4.513 1.00 0.00 N ATOM 319 CA THR A 25 -11.421 0.420 3.607 1.00 0.00 C ATOM 320 C THR A 25 -10.671 1.548 4.307 1.00 0.00 C ATOM 321 O THR A 25 -9.441 1.606 4.272 1.00 0.00 O ATOM 322 CB THR A 25 -12.137 0.988 2.367 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.074 1.996 2.761 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.859 -0.115 1.607 1.00 0.00 C ATOM 0 H THR A 25 -13.315 -0.291 4.157 1.00 0.00 H new ATOM 0 HA THR A 25 -10.711 -0.343 3.290 1.00 0.00 H new ATOM 0 HB THR A 25 -11.386 1.428 1.711 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.524 2.353 1.967 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.357 0.310 0.736 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.138 -0.866 1.283 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.600 -0.580 2.257 1.00 0.00 H new ATOM 332 N THR A 26 -11.419 2.443 4.945 1.00 0.00 N ATOM 333 CA THR A 26 -10.825 3.570 5.653 1.00 0.00 C ATOM 334 C THR A 26 -9.711 3.107 6.586 1.00 0.00 C ATOM 335 O THR A 26 -8.638 3.710 6.635 1.00 0.00 O ATOM 336 CB THR A 26 -11.879 4.337 6.473 1.00 0.00 C ATOM 337 OG1 THR A 26 -12.648 3.422 7.262 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.804 5.128 5.560 1.00 0.00 C ATOM 0 H THR A 26 -12.438 2.409 4.986 1.00 0.00 H new ATOM 0 HA THR A 26 -10.409 4.235 4.896 1.00 0.00 H new ATOM 0 HB THR A 26 -11.359 5.034 7.130 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.315 3.918 7.781 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.540 5.661 6.162 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.220 5.844 4.982 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.316 4.446 4.881 1.00 0.00 H new ATOM 346 N HIS A 27 -9.971 2.033 7.324 1.00 0.00 N ATOM 347 CA HIS A 27 -8.989 1.489 8.255 1.00 0.00 C ATOM 348 C HIS A 27 -7.720 1.067 7.521 1.00 0.00 C ATOM 349 O HIS A 27 -6.622 1.123 8.075 1.00 0.00 O ATOM 350 CB HIS A 27 -9.577 0.295 9.009 1.00 0.00 C ATOM 351 CG HIS A 27 -8.918 0.038 10.330 1.00 0.00 C ATOM 352 ND1 HIS A 27 -7.689 0.373 10.786 1.00 0.00 N flip ATOM 353 CD2 HIS A 27 -9.535 -0.642 11.358 1.00 0.00 C flip ATOM 354 CE1 HIS A 27 -7.587 -0.105 12.069 1.00 0.00 C flip ATOM 355 NE2 HIS A 27 -8.714 -0.713 12.391 1.00 0.00 N flip ATOM 0 H HIS A 27 -10.853 1.522 7.296 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.731 2.270 8.970 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.641 0.466 9.170 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.488 -0.596 8.388 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.533 -1.053 11.324 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.725 -0.001 12.711 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.916 -1.161 13.285 1.00 0.00 H new ATOM 363 N LEU A 28 -7.879 0.644 6.271 1.00 0.00 N ATOM 364 CA LEU A 28 -6.745 0.212 5.461 1.00 0.00 C ATOM 365 C LEU A 28 -5.954 1.411 4.947 1.00 0.00 C ATOM 366 O LEU A 28 -4.742 1.327 4.747 1.00 0.00 O ATOM 367 CB LEU A 28 -7.230 -0.636 4.283 1.00 0.00 C ATOM 368 CG LEU A 28 -6.234 -0.824 3.138 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.958 -1.480 3.642 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.856 -1.652 2.022 1.00 0.00 C ATOM 0 H LEU A 28 -8.781 0.591 5.797 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.089 -0.390 6.090 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.510 -1.620 4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.134 -0.180 3.880 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.980 0.158 2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.261 -1.606 2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.503 -0.850 4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.194 -2.455 4.068 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.134 -1.776 1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.139 -2.631 2.409 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.741 -1.143 1.641 1.00 0.00 H new ATOM 382 N ILE A 29 -6.647 2.525 4.739 1.00 0.00 N ATOM 383 CA ILE A 29 -6.009 3.742 4.252 1.00 0.00 C ATOM 384 C ILE A 29 -5.201 4.417 5.355 1.00 0.00 C ATOM 385 O ILE A 29 -4.084 4.880 5.125 1.00 0.00 O ATOM 386 CB ILE A 29 -7.045 4.741 3.705 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.879 4.091 2.600 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.351 5.992 3.186 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.074 4.917 2.179 1.00 0.00 C ATOM 0 H ILE A 29 -7.651 2.610 4.900 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.340 3.446 3.443 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.713 5.029 4.516 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.244 3.917 1.731 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.224 3.116 2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.096 6.689 2.802 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.797 6.464 3.997 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.662 5.721 2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.619 4.394 1.393 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.731 5.070 3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.735 5.883 1.805 1.00 0.00 H new ATOM 401 N GLN A 30 -5.773 4.468 6.554 1.00 0.00 N ATOM 402 CA GLN A 30 -5.104 5.086 7.693 1.00 0.00 C ATOM 403 C GLN A 30 -3.727 4.470 7.916 1.00 0.00 C ATOM 404 O GLN A 30 -2.741 5.181 8.109 1.00 0.00 O ATOM 405 CB GLN A 30 -5.955 4.933 8.955 1.00 0.00 C ATOM 406 CG GLN A 30 -6.481 3.522 9.167 1.00 0.00 C ATOM 407 CD GLN A 30 -7.297 3.388 10.437 1.00 0.00 C ATOM 408 OE1 GLN A 30 -6.703 2.791 11.463 1.00 0.00 O flip ATOM 409 NE2 GLN A 30 -8.450 3.817 10.496 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.697 4.089 6.762 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.976 6.146 7.476 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.361 5.224 9.821 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.798 5.622 8.900 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.095 3.235 8.313 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.642 2.827 9.204 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.868 4.270 9.683 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.987 3.720 11.358 1.00 0.00 H new ATOM 418 N HIS A 31 -3.667 3.142 7.889 1.00 0.00 N ATOM 419 CA HIS A 31 -2.410 2.429 8.089 1.00 0.00 C ATOM 420 C HIS A 31 -1.378 2.846 7.045 1.00 0.00 C ATOM 421 O HIS A 31 -0.236 3.159 7.379 1.00 0.00 O ATOM 422 CB HIS A 31 -2.640 0.919 8.022 1.00 0.00 C ATOM 423 CG HIS A 31 -1.390 0.134 7.765 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.597 -0.371 8.774 1.00 0.00 N ATOM 425 CD2 HIS A 31 -0.799 -0.233 6.604 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.428 -1.013 8.245 1.00 0.00 C ATOM 427 NE2 HIS A 31 0.330 -0.945 6.929 1.00 0.00 N ATOM 0 H HIS A 31 -4.474 2.538 7.731 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.027 2.687 9.076 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.083 0.585 8.960 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.363 0.704 7.235 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.775 -0.265 9.773 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.150 -0.008 5.608 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.214 -1.510 8.795 1.00 0.00 H new ATOM 435 N GLN A 32 -1.789 2.845 5.781 1.00 0.00 N ATOM 436 CA GLN A 32 -0.899 3.221 4.689 1.00 0.00 C ATOM 437 C GLN A 32 -0.030 4.411 5.081 1.00 0.00 C ATOM 438 O GLN A 32 1.060 4.602 4.540 1.00 0.00 O ATOM 439 CB GLN A 32 -1.709 3.556 3.435 1.00 0.00 C ATOM 440 CG GLN A 32 -2.427 2.358 2.837 1.00 0.00 C ATOM 441 CD GLN A 32 -1.489 1.423 2.100 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.290 1.683 1.996 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.031 0.326 1.583 1.00 0.00 N ATOM 0 H GLN A 32 -2.732 2.588 5.488 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.248 2.373 4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.443 4.323 3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.042 3.981 2.685 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.932 1.808 3.631 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.199 2.707 2.151 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.030 0.150 1.693 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.449 -0.340 1.076 1.00 0.00 H new ATOM 452 N ARG A 33 -0.519 5.210 6.024 1.00 0.00 N ATOM 453 CA ARG A 33 0.213 6.383 6.486 1.00 0.00 C ATOM 454 C ARG A 33 1.633 6.010 6.901 1.00 0.00 C ATOM 455 O ARG A 33 2.596 6.681 6.531 1.00 0.00 O ATOM 456 CB ARG A 33 -0.518 7.036 7.661 1.00 0.00 C ATOM 457 CG ARG A 33 -1.817 7.719 7.267 1.00 0.00 C ATOM 458 CD ARG A 33 -1.561 9.061 6.599 1.00 0.00 C ATOM 459 NE ARG A 33 -1.154 10.082 7.562 1.00 0.00 N ATOM 460 CZ ARG A 33 -1.262 11.387 7.338 1.00 0.00 C ATOM 461 NH1 ARG A 33 -1.761 11.827 6.191 1.00 0.00 N ATOM 462 NH2 ARG A 33 -0.870 12.254 8.263 1.00 0.00 N ATOM 0 H ARG A 33 -1.419 5.066 6.483 1.00 0.00 H new ATOM 0 HA ARG A 33 0.269 7.093 5.661 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.731 6.276 8.413 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.141 7.769 8.126 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.377 7.075 6.589 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.436 7.864 8.152 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.785 8.947 5.842 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.464 9.388 6.084 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.766 9.776 8.454 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.063 11.163 5.478 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.843 12.830 6.022 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.486 11.918 9.146 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.953 13.256 8.091 1.00 0.00 H new ATOM 476 N VAL A 34 1.755 4.934 7.672 1.00 0.00 N ATOM 477 CA VAL A 34 3.057 4.470 8.137 1.00 0.00 C ATOM 478 C VAL A 34 3.989 4.186 6.965 1.00 0.00 C ATOM 479 O VAL A 34 5.210 4.297 7.088 1.00 0.00 O ATOM 480 CB VAL A 34 2.926 3.198 8.996 1.00 0.00 C ATOM 481 CG1 VAL A 34 2.006 3.446 10.181 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.422 2.037 8.152 1.00 0.00 C ATOM 0 H VAL A 34 0.968 4.367 7.988 1.00 0.00 H new ATOM 0 HA VAL A 34 3.479 5.269 8.747 1.00 0.00 H new ATOM 0 HB VAL A 34 3.911 2.937 9.382 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.926 2.536 10.776 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.414 4.248 10.797 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.018 3.732 9.821 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.335 1.146 8.774 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.446 2.286 7.736 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.124 1.846 7.340 1.00 0.00 H new ATOM 492 N HIS A 35 3.407 3.819 5.828 1.00 0.00 N ATOM 493 CA HIS A 35 4.186 3.519 4.632 1.00 0.00 C ATOM 494 C HIS A 35 4.633 4.803 3.939 1.00 0.00 C ATOM 495 O HIS A 35 5.653 4.827 3.250 1.00 0.00 O ATOM 496 CB HIS A 35 3.368 2.662 3.666 1.00 0.00 C ATOM 497 CG HIS A 35 3.261 1.227 4.083 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.358 0.438 4.356 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.177 0.439 4.273 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.954 -0.773 4.695 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.634 -0.799 4.653 1.00 0.00 N ATOM 0 H HIS A 35 2.399 3.722 5.710 1.00 0.00 H new ATOM 0 HA HIS A 35 5.073 2.963 4.936 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.366 3.082 3.579 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.821 2.711 2.676 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.144 0.730 4.149 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.594 -1.601 4.961 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.049 -1.607 4.868 1.00 0.00 H new