USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 217 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 24 GLN : amide:sc= 0.912 K(o=2.1,f=-5.1!) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -115:sc= 1.17 (180deg=0) USER MOD Set 2.1: A 10 CYS SG : rot 101:sc= 0.997! USER MOD Set 2.2: A 13 CYS SG : rot 108:sc= 0.43 USER MOD Set 2.3: A 17 MET CE :methyl 160:sc= -0.454 (180deg=-0.918) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -0.602 K(o=-3.1,f=-3.7) USER MOD Set 2.5: A 30 CYS SG : rot -78:sc= -3.44! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= 0.458 (180deg=0.4) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -128:sc= -0.0519 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.499 X(o=0.5,f=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 3.728 -10.924 -0.738 1.00 0.00 N ATOM 101 CA LEU A 7 2.427 -10.403 -0.338 1.00 0.00 C ATOM 102 C LEU A 7 1.869 -9.466 -1.400 1.00 0.00 C ATOM 103 O LEU A 7 2.353 -9.430 -2.532 1.00 0.00 O ATOM 104 CB LEU A 7 2.523 -9.658 0.996 1.00 0.00 C ATOM 105 CG LEU A 7 2.568 -10.526 2.260 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.617 -11.711 2.145 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.986 -11.005 2.535 1.00 0.00 C ATOM 0 HA LEU A 7 1.755 -11.253 -0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.418 -9.036 0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.669 -8.985 1.074 1.00 0.00 H new ATOM 0 HG LEU A 7 2.243 -9.911 3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.669 -12.309 3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.598 -11.348 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.902 -12.325 1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.994 -11.619 3.436 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.341 -11.595 1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.640 -10.144 2.676 1.00 0.00 H new ATOM 119 N TYR A 8 0.827 -8.740 -1.034 1.00 0.00 N ATOM 120 CA TYR A 8 0.149 -7.849 -1.957 1.00 0.00 C ATOM 121 C TYR A 8 0.537 -6.409 -1.673 1.00 0.00 C ATOM 122 O TYR A 8 0.513 -5.972 -0.524 1.00 0.00 O ATOM 123 CB TYR A 8 -1.369 -8.025 -1.843 1.00 0.00 C ATOM 124 CG TYR A 8 -1.820 -9.455 -2.035 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.502 -10.434 -1.104 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.545 -9.829 -3.156 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.888 -11.739 -1.281 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.942 -11.137 -3.341 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.611 -12.089 -2.402 1.00 0.00 C ATOM 130 OH TYR A 8 -3.004 -13.395 -2.586 1.00 0.00 O ATOM 0 H TYR A 8 0.430 -8.752 -0.095 1.00 0.00 H new ATOM 0 HA TYR A 8 0.452 -8.098 -2.974 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.696 -7.676 -0.863 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.858 -7.394 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.940 -10.163 -0.223 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.803 -9.085 -3.895 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.627 -12.487 -0.547 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.509 -11.413 -4.217 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.505 -13.471 -3.425 1.00 0.00 H new ATOM 140 N LEU A 9 0.983 -5.709 -2.701 1.00 0.00 N ATOM 141 CA LEU A 9 1.460 -4.348 -2.545 1.00 0.00 C ATOM 142 C LEU A 9 0.395 -3.337 -2.954 1.00 0.00 C ATOM 143 O LEU A 9 -0.034 -3.298 -4.113 1.00 0.00 O ATOM 144 CB LEU A 9 2.730 -4.137 -3.372 1.00 0.00 C ATOM 145 CG LEU A 9 3.396 -2.769 -3.211 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.777 -2.522 -1.762 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.622 -2.671 -4.104 1.00 0.00 C ATOM 0 H LEU A 9 1.024 -6.063 -3.657 1.00 0.00 H new ATOM 0 HA LEU A 9 1.687 -4.190 -1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.452 -4.908 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.487 -4.283 -4.424 1.00 0.00 H new ATOM 0 HG LEU A 9 2.681 -2.003 -3.511 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.249 -1.544 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.882 -2.552 -1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.474 -3.293 -1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.086 -1.693 -3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.335 -3.448 -3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.325 -2.802 -5.145 1.00 0.00 H new ATOM 159 N CYS A 10 -0.013 -2.513 -1.997 1.00 0.00 N ATOM 160 CA CYS A 10 -0.985 -1.471 -2.231 1.00 0.00 C ATOM 161 C CYS A 10 -0.428 -0.432 -3.211 1.00 0.00 C ATOM 162 O CYS A 10 -1.161 0.110 -4.038 1.00 0.00 O ATOM 163 CB CYS A 10 -1.340 -0.842 -0.882 1.00 0.00 C ATOM 164 SG CYS A 10 -0.880 0.904 -0.703 1.00 0.00 S ATOM 0 H CYS A 10 0.327 -2.555 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.887 -1.883 -2.684 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.415 -0.937 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.852 -1.413 -0.092 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.930 1.650 -0.879 1.00 0.00 H new ATOM 169 N GLU A 11 0.897 -0.248 -3.155 1.00 0.00 N ATOM 170 CA GLU A 11 1.645 0.609 -4.086 1.00 0.00 C ATOM 171 C GLU A 11 1.417 2.103 -3.851 1.00 0.00 C ATOM 172 O GLU A 11 2.197 2.931 -4.322 1.00 0.00 O ATOM 173 CB GLU A 11 1.332 0.246 -5.540 1.00 0.00 C ATOM 174 CG GLU A 11 2.415 -0.596 -6.188 1.00 0.00 C ATOM 175 CD GLU A 11 1.987 -1.178 -7.518 1.00 0.00 C ATOM 176 OE1 GLU A 11 1.540 -0.409 -8.397 1.00 0.00 O ATOM 177 OE2 GLU A 11 2.094 -2.410 -7.690 1.00 0.00 O ATOM 0 H GLU A 11 1.488 -0.695 -2.454 1.00 0.00 H new ATOM 0 HA GLU A 11 2.699 0.417 -3.887 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.387 -0.296 -5.578 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.198 1.161 -6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.306 0.015 -6.334 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.691 -1.407 -5.514 1.00 0.00 H new ATOM 184 N PHE A 12 0.393 2.450 -3.092 1.00 0.00 N ATOM 185 CA PHE A 12 0.122 3.849 -2.793 1.00 0.00 C ATOM 186 C PHE A 12 0.699 4.217 -1.429 1.00 0.00 C ATOM 187 O PHE A 12 1.635 5.013 -1.337 1.00 0.00 O ATOM 188 CB PHE A 12 -1.381 4.122 -2.844 1.00 0.00 C ATOM 189 CG PHE A 12 -1.996 3.858 -4.190 1.00 0.00 C ATOM 190 CD1 PHE A 12 -1.588 4.575 -5.302 1.00 0.00 C ATOM 191 CD2 PHE A 12 -2.981 2.893 -4.344 1.00 0.00 C ATOM 192 CE1 PHE A 12 -2.147 4.332 -6.540 1.00 0.00 C ATOM 193 CE2 PHE A 12 -3.541 2.647 -5.581 1.00 0.00 C ATOM 194 CZ PHE A 12 -3.126 3.370 -6.679 1.00 0.00 C ATOM 0 H PHE A 12 -0.262 1.790 -2.673 1.00 0.00 H new ATOM 0 HA PHE A 12 0.604 4.472 -3.547 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.880 3.503 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.563 5.161 -2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.825 5.332 -5.199 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.313 2.328 -3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.818 4.895 -7.401 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.303 1.889 -5.689 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.567 3.183 -7.647 1.00 0.00 H new ATOM 204 N CYS A 13 0.315 3.449 -0.416 1.00 0.00 N ATOM 205 CA CYS A 13 0.968 3.529 0.879 1.00 0.00 C ATOM 206 C CYS A 13 2.160 2.580 0.873 1.00 0.00 C ATOM 207 O CYS A 13 3.046 2.651 1.730 1.00 0.00 O ATOM 208 CB CYS A 13 0.003 3.149 2.010 1.00 0.00 C ATOM 209 SG CYS A 13 -1.746 3.597 1.727 1.00 0.00 S ATOM 0 H CYS A 13 -0.442 2.768 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 13 1.296 4.554 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.064 2.073 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.340 3.628 2.929 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.436 2.522 1.488 1.00 0.00 H new ATOM 214 N LEU A 14 2.130 1.671 -0.099 1.00 0.00 N ATOM 215 CA LEU A 14 3.150 0.650 -0.270 1.00 0.00 C ATOM 216 C LEU A 14 3.188 -0.277 0.937 1.00 0.00 C ATOM 217 O LEU A 14 4.250 -0.586 1.474 1.00 0.00 O ATOM 218 CB LEU A 14 4.522 1.281 -0.529 1.00 0.00 C ATOM 219 CG LEU A 14 4.685 1.902 -1.917 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.469 3.198 -1.833 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.363 0.927 -2.862 1.00 0.00 C ATOM 0 H LEU A 14 1.386 1.626 -0.796 1.00 0.00 H new ATOM 0 HA LEU A 14 2.892 0.053 -1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.701 2.050 0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.289 0.519 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 14 3.694 2.127 -2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.575 3.625 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.940 3.902 -1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.457 2.999 -1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.470 1.387 -3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.348 0.669 -2.473 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.759 0.024 -2.948 1.00 0.00 H new ATOM 233 N LYS A 15 2.012 -0.733 1.343 1.00 0.00 N ATOM 234 CA LYS A 15 1.896 -1.661 2.454 1.00 0.00 C ATOM 235 C LYS A 15 1.609 -3.060 1.932 1.00 0.00 C ATOM 236 O LYS A 15 0.971 -3.221 0.888 1.00 0.00 O ATOM 237 CB LYS A 15 0.784 -1.220 3.408 1.00 0.00 C ATOM 238 CG LYS A 15 0.971 0.182 3.967 1.00 0.00 C ATOM 239 CD LYS A 15 2.195 0.269 4.864 1.00 0.00 C ATOM 240 CE LYS A 15 2.327 1.644 5.498 1.00 0.00 C ATOM 241 NZ LYS A 15 3.306 2.499 4.777 1.00 0.00 N ATOM 0 H LYS A 15 1.123 -0.473 0.917 1.00 0.00 H new ATOM 0 HA LYS A 15 2.839 -1.669 3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.171 -1.267 2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.728 -1.926 4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.070 0.891 3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.084 0.470 4.532 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.129 -0.488 5.646 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.090 0.049 4.282 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.354 2.135 5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.637 1.536 6.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.243 3.474 5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.267 2.135 4.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.094 2.487 3.759 1.00 0.00 H new ATOM 255 N TYR A 16 2.124 -4.064 2.629 1.00 0.00 N ATOM 256 CA TYR A 16 1.944 -5.446 2.225 1.00 0.00 C ATOM 257 C TYR A 16 0.704 -6.048 2.866 1.00 0.00 C ATOM 258 O TYR A 16 0.582 -6.102 4.092 1.00 0.00 O ATOM 259 CB TYR A 16 3.171 -6.277 2.596 1.00 0.00 C ATOM 260 CG TYR A 16 4.208 -6.342 1.501 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.173 -5.452 0.437 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.211 -7.299 1.523 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.112 -5.514 -0.576 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.155 -7.366 0.517 1.00 0.00 C ATOM 265 CZ TYR A 16 6.100 -6.473 -0.533 1.00 0.00 C ATOM 266 OH TYR A 16 7.037 -6.540 -1.540 1.00 0.00 O ATOM 0 H TYR A 16 2.672 -3.943 3.481 1.00 0.00 H new ATOM 0 HA TYR A 16 1.816 -5.460 1.143 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.627 -5.857 3.493 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.853 -7.289 2.845 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.400 -4.699 0.400 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.255 -8.004 2.340 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.071 -4.814 -1.397 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.933 -8.114 0.552 1.00 0.00 H new ATOM 0 HH TYR A 16 7.663 -7.271 -1.356 1.00 0.00 H new ATOM 276 N MET A 17 -0.195 -6.531 2.028 1.00 0.00 N ATOM 277 CA MET A 17 -1.409 -7.182 2.496 1.00 0.00 C ATOM 278 C MET A 17 -1.222 -8.689 2.483 1.00 0.00 C ATOM 279 O MET A 17 -0.527 -9.222 1.621 1.00 0.00 O ATOM 280 CB MET A 17 -2.607 -6.809 1.620 1.00 0.00 C ATOM 281 CG MET A 17 -2.500 -5.435 0.986 1.00 0.00 C ATOM 282 SD MET A 17 -3.439 -4.188 1.884 1.00 0.00 S ATOM 283 CE MET A 17 -2.145 -3.005 2.245 1.00 0.00 C ATOM 0 H MET A 17 -0.108 -6.485 1.013 1.00 0.00 H new ATOM 0 HA MET A 17 -1.606 -6.843 3.513 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.715 -7.555 0.832 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.513 -6.850 2.224 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.452 -5.137 0.946 1.00 0.00 H new ATOM 0 HG3 MET A 17 -2.857 -5.484 -0.043 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.590 -2.036 2.470 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.568 -3.348 3.104 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.487 -2.910 1.381 1.00 0.00 H new ATOM 293 N LYS A 18 -1.799 -9.364 3.467 1.00 0.00 N ATOM 294 CA LYS A 18 -1.630 -10.805 3.603 1.00 0.00 C ATOM 295 C LYS A 18 -2.540 -11.566 2.641 1.00 0.00 C ATOM 296 O LYS A 18 -2.304 -12.737 2.347 1.00 0.00 O ATOM 297 CB LYS A 18 -1.915 -11.235 5.043 1.00 0.00 C ATOM 298 CG LYS A 18 -0.674 -11.689 5.796 1.00 0.00 C ATOM 299 CD LYS A 18 0.205 -10.515 6.187 1.00 0.00 C ATOM 300 CE LYS A 18 1.653 -10.941 6.371 1.00 0.00 C ATOM 301 NZ LYS A 18 2.437 -9.920 7.110 1.00 0.00 N ATOM 0 H LYS A 18 -2.388 -8.938 4.183 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.597 -11.046 3.352 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.372 -10.403 5.579 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.643 -12.046 5.035 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.971 -12.236 6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.104 -12.380 5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.146 -9.743 5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.166 -10.073 7.112 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.688 -11.887 6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.108 -11.113 5.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.419 -10.246 7.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.425 -9.024 6.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.018 -9.774 8.050 1.00 0.00 H new ATOM 315 N SER A 19 -3.566 -10.899 2.135 1.00 0.00 N ATOM 316 CA SER A 19 -4.482 -11.529 1.203 1.00 0.00 C ATOM 317 C SER A 19 -5.048 -10.503 0.231 1.00 0.00 C ATOM 318 O SER A 19 -4.926 -9.294 0.447 1.00 0.00 O ATOM 319 CB SER A 19 -5.612 -12.224 1.969 1.00 0.00 C ATOM 320 OG SER A 19 -6.653 -11.319 2.305 1.00 0.00 O ATOM 0 H SER A 19 -3.783 -9.927 2.354 1.00 0.00 H new ATOM 0 HA SER A 19 -3.936 -12.276 0.627 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.016 -13.035 1.364 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.213 -12.673 2.878 1.00 0.00 H new ATOM 0 HG SER A 19 -6.846 -11.383 3.264 1.00 0.00 H new ATOM 326 N ARG A 20 -5.717 -10.984 -0.808 1.00 0.00 N ATOM 327 CA ARG A 20 -6.351 -10.111 -1.773 1.00 0.00 C ATOM 328 C ARG A 20 -7.686 -9.612 -1.240 1.00 0.00 C ATOM 329 O ARG A 20 -8.181 -8.577 -1.674 1.00 0.00 O ATOM 330 CB ARG A 20 -6.548 -10.830 -3.103 1.00 0.00 C ATOM 331 CG ARG A 20 -6.413 -9.905 -4.296 1.00 0.00 C ATOM 332 CD ARG A 20 -5.843 -10.621 -5.508 1.00 0.00 C ATOM 333 NE ARG A 20 -5.414 -9.677 -6.541 1.00 0.00 N ATOM 334 CZ ARG A 20 -6.094 -9.439 -7.663 1.00 0.00 C ATOM 335 NH1 ARG A 20 -7.193 -10.133 -7.939 1.00 0.00 N ATOM 336 NH2 ARG A 20 -5.663 -8.515 -8.515 1.00 0.00 N ATOM 0 H ARG A 20 -5.832 -11.979 -1.000 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.698 -9.254 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.817 -11.634 -3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.535 -11.293 -3.118 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.390 -9.490 -4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.768 -9.066 -4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.997 -11.236 -5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.595 -11.295 -5.920 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.541 -9.170 -6.394 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.519 -10.851 -7.292 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.711 -9.948 -8.798 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.813 -7.989 -8.310 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.182 -8.332 -9.374 1.00 0.00 H new ATOM 350 N THR A 21 -8.206 -10.280 -0.216 1.00 0.00 N ATOM 351 CA THR A 21 -9.413 -9.821 0.441 1.00 0.00 C ATOM 352 C THR A 21 -9.096 -8.572 1.267 1.00 0.00 C ATOM 353 O THR A 21 -9.898 -7.640 1.339 1.00 0.00 O ATOM 354 CB THR A 21 -10.033 -10.943 1.318 1.00 0.00 C ATOM 355 OG1 THR A 21 -11.422 -11.111 0.998 1.00 0.00 O ATOM 356 CG2 THR A 21 -9.893 -10.653 2.804 1.00 0.00 C ATOM 0 H THR A 21 -7.809 -11.136 0.172 1.00 0.00 H new ATOM 0 HA THR A 21 -10.156 -9.562 -0.313 1.00 0.00 H new ATOM 0 HB THR A 21 -9.485 -11.859 1.100 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.802 -11.822 1.555 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.341 -11.465 3.377 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.837 -10.568 3.060 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.401 -9.718 3.042 1.00 0.00 H new ATOM 364 N ILE A 22 -7.868 -8.512 1.779 1.00 0.00 N ATOM 365 CA ILE A 22 -7.393 -7.344 2.493 1.00 0.00 C ATOM 366 C ILE A 22 -6.967 -6.263 1.505 1.00 0.00 C ATOM 367 O ILE A 22 -7.314 -5.095 1.663 1.00 0.00 O ATOM 368 CB ILE A 22 -6.209 -7.701 3.414 1.00 0.00 C ATOM 369 CG1 ILE A 22 -6.670 -8.626 4.544 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.577 -6.442 3.979 1.00 0.00 C ATOM 371 CD1 ILE A 22 -5.578 -9.538 5.064 1.00 0.00 C ATOM 0 H ILE A 22 -7.186 -9.267 1.708 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.210 -6.970 3.110 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.458 -8.227 2.824 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.048 -8.020 5.367 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.501 -9.235 4.188 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.743 -6.713 4.627 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.214 -5.819 3.162 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.319 -5.889 4.555 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.976 -10.164 5.862 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.215 -10.170 4.254 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.755 -8.937 5.451 1.00 0.00 H new ATOM 382 N LEU A 23 -6.284 -6.684 0.444 1.00 0.00 N ATOM 383 CA LEU A 23 -5.839 -5.780 -0.611 1.00 0.00 C ATOM 384 C LEU A 23 -7.029 -5.057 -1.240 1.00 0.00 C ATOM 385 O LEU A 23 -6.979 -3.852 -1.498 1.00 0.00 O ATOM 386 CB LEU A 23 -5.087 -6.590 -1.673 1.00 0.00 C ATOM 387 CG LEU A 23 -3.962 -5.868 -2.435 1.00 0.00 C ATOM 388 CD1 LEU A 23 -4.165 -6.007 -3.931 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.867 -4.398 -2.051 1.00 0.00 C ATOM 0 H LEU A 23 -6.024 -7.659 0.292 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.177 -5.026 -0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.659 -7.468 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.813 -6.950 -2.402 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.021 -6.342 -2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.361 -5.491 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.157 -7.063 -4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.122 -5.567 -4.211 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.060 -3.927 -2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.809 -3.900 -2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.664 -4.313 -0.983 1.00 0.00 H new ATOM 401 N GLN A 24 -8.102 -5.803 -1.468 1.00 0.00 N ATOM 402 CA GLN A 24 -9.302 -5.250 -2.078 1.00 0.00 C ATOM 403 C GLN A 24 -9.994 -4.281 -1.132 1.00 0.00 C ATOM 404 O GLN A 24 -10.505 -3.246 -1.557 1.00 0.00 O ATOM 405 CB GLN A 24 -10.262 -6.372 -2.475 1.00 0.00 C ATOM 406 CG GLN A 24 -10.160 -6.768 -3.939 1.00 0.00 C ATOM 407 CD GLN A 24 -11.010 -5.894 -4.839 1.00 0.00 C ATOM 408 OE1 GLN A 24 -12.151 -5.567 -4.508 1.00 0.00 O ATOM 409 NE2 GLN A 24 -10.462 -5.509 -5.980 1.00 0.00 N ATOM 0 H GLN A 24 -8.165 -6.795 -1.239 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.006 -4.704 -2.974 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.062 -7.246 -1.856 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.284 -6.057 -2.262 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.119 -6.707 -4.257 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.467 -7.808 -4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.514 -5.803 -6.215 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.988 -4.918 -6.625 1.00 0.00 H new ATOM 418 N GLN A 25 -10.003 -4.619 0.148 1.00 0.00 N ATOM 419 CA GLN A 25 -10.639 -3.782 1.154 1.00 0.00 C ATOM 420 C GLN A 25 -9.805 -2.535 1.429 1.00 0.00 C ATOM 421 O GLN A 25 -10.346 -1.460 1.694 1.00 0.00 O ATOM 422 CB GLN A 25 -10.850 -4.570 2.446 1.00 0.00 C ATOM 423 CG GLN A 25 -12.136 -5.380 2.460 1.00 0.00 C ATOM 424 CD GLN A 25 -12.260 -6.261 3.689 1.00 0.00 C ATOM 425 OE1 GLN A 25 -12.793 -5.845 4.721 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.775 -7.487 3.586 1.00 0.00 N ATOM 0 H GLN A 25 -9.576 -5.469 0.516 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.610 -3.468 0.770 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.005 -5.242 2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -10.857 -3.877 3.287 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.988 -4.702 2.417 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.178 -6.002 1.566 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.342 -7.792 2.715 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.834 -8.127 4.378 1.00 0.00 H new ATOM 435 N HIS A 26 -8.491 -2.679 1.347 1.00 0.00 N ATOM 436 CA HIS A 26 -7.589 -1.563 1.575 1.00 0.00 C ATOM 437 C HIS A 26 -7.692 -0.549 0.443 1.00 0.00 C ATOM 438 O HIS A 26 -7.838 0.651 0.689 1.00 0.00 O ATOM 439 CB HIS A 26 -6.138 -2.048 1.714 1.00 0.00 C ATOM 440 CG HIS A 26 -5.144 -0.927 1.791 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.799 -0.281 2.965 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.474 -0.283 0.796 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.962 0.720 2.651 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.742 0.747 1.360 1.00 0.00 N ATOM 0 H HIS A 26 -8.026 -3.559 1.124 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.884 -1.081 2.507 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.052 -2.663 2.610 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.892 -2.685 0.865 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.123 -0.522 3.902 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.508 -0.533 -0.254 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.530 1.407 3.363 1.00 0.00 H new ATOM 452 N MET A 27 -7.595 -1.033 -0.793 1.00 0.00 N ATOM 453 CA MET A 27 -7.636 -0.159 -1.958 1.00 0.00 C ATOM 454 C MET A 27 -9.020 0.451 -2.128 1.00 0.00 C ATOM 455 O MET A 27 -9.908 0.236 -1.293 1.00 0.00 O ATOM 456 CB MET A 27 -7.233 -0.918 -3.226 1.00 0.00 C ATOM 457 CG MET A 27 -5.730 -1.077 -3.390 1.00 0.00 C ATOM 458 SD MET A 27 -5.289 -2.143 -4.776 1.00 0.00 S ATOM 459 CE MET A 27 -4.865 -0.917 -6.013 1.00 0.00 C ATOM 0 H MET A 27 -7.488 -2.024 -1.011 1.00 0.00 H new ATOM 0 HA MET A 27 -6.919 0.646 -1.796 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.695 -1.905 -3.210 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.631 -0.394 -4.095 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.279 -0.095 -3.534 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.310 -1.489 -2.472 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.569 -1.418 -6.935 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.729 -0.282 -6.207 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.039 -0.305 -5.651 1.00 0.00 H new ATOM 469 N LYS A 28 -9.152 1.295 -3.152 1.00 0.00 N ATOM 470 CA LYS A 28 -10.369 2.075 -3.409 1.00 0.00 C ATOM 471 C LYS A 28 -10.449 3.244 -2.432 1.00 0.00 C ATOM 472 O LYS A 28 -10.472 4.408 -2.839 1.00 0.00 O ATOM 473 CB LYS A 28 -11.635 1.212 -3.315 1.00 0.00 C ATOM 474 CG LYS A 28 -11.882 0.349 -4.542 1.00 0.00 C ATOM 475 CD LYS A 28 -11.152 -0.982 -4.444 1.00 0.00 C ATOM 476 CE LYS A 28 -11.751 -2.017 -5.381 1.00 0.00 C ATOM 477 NZ LYS A 28 -12.817 -2.814 -4.720 1.00 0.00 N ATOM 0 H LYS A 28 -8.412 1.460 -3.834 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.313 2.456 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.560 0.568 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.496 1.862 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.952 0.171 -4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.553 0.881 -5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.099 -0.839 -4.684 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.198 -1.349 -3.418 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.163 -1.517 -6.258 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.965 -2.685 -5.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.515 -3.807 -4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.992 -2.437 -3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.691 -2.757 -5.280 1.00 0.00 H new ATOM 491 N LYS A 29 -10.334 2.928 -1.148 1.00 0.00 N ATOM 492 CA LYS A 29 -10.237 3.941 -0.107 1.00 0.00 C ATOM 493 C LYS A 29 -8.821 4.507 -0.078 1.00 0.00 C ATOM 494 O LYS A 29 -8.615 5.703 0.133 1.00 0.00 O ATOM 495 CB LYS A 29 -10.597 3.336 1.250 1.00 0.00 C ATOM 496 CG LYS A 29 -10.593 4.337 2.393 1.00 0.00 C ATOM 497 CD LYS A 29 -10.058 3.708 3.666 1.00 0.00 C ATOM 498 CE LYS A 29 -9.163 4.669 4.430 1.00 0.00 C ATOM 499 NZ LYS A 29 -9.898 5.370 5.517 1.00 0.00 N ATOM 0 H LYS A 29 -10.306 1.969 -0.802 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.938 4.748 -0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.585 2.881 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.892 2.536 1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.982 5.199 2.124 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.605 4.705 2.562 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.891 3.403 4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.498 2.806 3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.322 4.121 4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.748 5.404 3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.251 6.016 6.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.685 5.914 5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.272 4.671 6.190 1.00 0.00 H new ATOM 513 N CYS A 30 -7.859 3.625 -0.328 1.00 0.00 N ATOM 514 CA CYS A 30 -6.455 3.987 -0.414 1.00 0.00 C ATOM 515 C CYS A 30 -6.236 5.041 -1.499 1.00 0.00 C ATOM 516 O CYS A 30 -5.874 6.186 -1.209 1.00 0.00 O ATOM 517 CB CYS A 30 -5.639 2.727 -0.719 1.00 0.00 C ATOM 518 SG CYS A 30 -3.914 3.028 -1.206 1.00 0.00 S ATOM 0 H CYS A 30 -8.037 2.632 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.130 4.414 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.645 2.086 0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.135 2.175 -1.518 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.874 3.414 -2.447 1.00 0.00 H new