USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -6.21! C(o=-6.2!,f=-7.9!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -5.905 5.423 -3.508 1.00 0.00 N ATOM 18 CA CYS A 2 -4.859 4.375 -3.323 1.00 0.00 C ATOM 19 C CYS A 2 -4.598 4.143 -1.837 1.00 0.00 C ATOM 20 O CYS A 2 -5.182 4.781 -0.984 1.00 0.00 O ATOM 21 CB CYS A 2 -3.606 4.933 -3.996 1.00 0.00 C ATOM 22 SG CYS A 2 -3.374 6.665 -3.520 1.00 0.00 S ATOM 0 HA CYS A 2 -5.162 3.419 -3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.734 4.347 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.698 4.853 -5.079 1.00 0.00 H new ATOM 27 N ARG A 3 -3.717 3.238 -1.525 1.00 0.00 N ATOM 28 CA ARG A 3 -3.407 2.963 -0.093 1.00 0.00 C ATOM 29 C ARG A 3 -2.058 3.585 0.270 1.00 0.00 C ATOM 30 O ARG A 3 -1.070 3.388 -0.407 1.00 0.00 O ATOM 31 CB ARG A 3 -3.355 1.440 0.021 1.00 0.00 C ATOM 32 CG ARG A 3 -4.282 0.985 1.150 1.00 0.00 C ATOM 33 CD ARG A 3 -5.016 -0.290 0.727 1.00 0.00 C ATOM 34 NE ARG A 3 -6.453 -0.017 1.011 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.070 0.946 0.383 1.00 0.00 C ATOM 36 NH1 ARG A 3 -6.989 1.032 -0.917 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.768 1.821 1.054 1.00 0.00 N ATOM 0 H ARG A 3 -3.197 2.675 -2.198 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.148 3.387 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.659 0.983 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.334 1.113 0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.705 0.801 2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.001 1.770 1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.856 -0.506 -0.329 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.660 -1.155 1.287 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.954 -0.583 1.696 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.444 0.347 -1.440 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.471 1.784 -1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.831 1.752 2.070 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.250 2.574 0.563 1.00 0.00 H new ATOM 51 N TYR A 4 -2.013 4.345 1.329 1.00 0.00 N ATOM 52 CA TYR A 4 -0.729 4.992 1.725 1.00 0.00 C ATOM 53 C TYR A 4 0.200 3.989 2.414 1.00 0.00 C ATOM 54 O TYR A 4 0.054 2.789 2.284 1.00 0.00 O ATOM 55 CB TYR A 4 -1.120 6.107 2.697 1.00 0.00 C ATOM 56 CG TYR A 4 -2.338 6.836 2.177 1.00 0.00 C ATOM 57 CD1 TYR A 4 -2.283 7.501 0.946 1.00 0.00 C ATOM 58 CD2 TYR A 4 -3.520 6.845 2.925 1.00 0.00 C ATOM 59 CE1 TYR A 4 -3.410 8.177 0.466 1.00 0.00 C ATOM 60 CE2 TYR A 4 -4.649 7.521 2.444 1.00 0.00 C ATOM 61 CZ TYR A 4 -4.594 8.187 1.214 1.00 0.00 C ATOM 62 OH TYR A 4 -5.705 8.853 0.740 1.00 0.00 O ATOM 0 H TYR A 4 -2.807 4.546 1.937 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.190 5.373 0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.329 5.687 3.681 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.291 6.805 2.817 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.371 7.492 0.367 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.562 6.331 3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.367 8.692 -0.482 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.561 7.528 3.022 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.441 8.760 1.381 1.00 0.00 H new ATOM 72 N LEU A 5 1.166 4.489 3.128 1.00 0.00 N ATOM 73 CA LEU A 5 2.146 3.603 3.826 1.00 0.00 C ATOM 74 C LEU A 5 1.486 2.339 4.381 1.00 0.00 C ATOM 75 O LEU A 5 0.348 2.345 4.805 1.00 0.00 O ATOM 76 CB LEU A 5 2.697 4.456 4.969 1.00 0.00 C ATOM 77 CG LEU A 5 3.934 5.215 4.491 1.00 0.00 C ATOM 78 CD1 LEU A 5 4.022 6.555 5.223 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.185 4.387 4.791 1.00 0.00 C ATOM 0 H LEU A 5 1.324 5.488 3.262 1.00 0.00 H new ATOM 0 HA LEU A 5 2.920 3.257 3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.937 5.158 5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.952 3.823 5.819 1.00 0.00 H new ATOM 0 HG LEU A 5 3.863 5.391 3.418 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.904 7.098 4.883 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.130 7.144 5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.095 6.379 6.296 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.069 4.927 4.451 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.257 4.213 5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.122 3.431 4.272 1.00 0.00 H new ATOM 91 N PHE A 6 2.224 1.260 4.393 1.00 0.00 N ATOM 92 CA PHE A 6 1.696 -0.026 4.930 1.00 0.00 C ATOM 93 C PHE A 6 0.217 -0.204 4.587 1.00 0.00 C ATOM 94 O PHE A 6 -0.529 -0.822 5.321 1.00 0.00 O ATOM 95 CB PHE A 6 1.907 0.073 6.439 1.00 0.00 C ATOM 96 CG PHE A 6 3.340 0.463 6.706 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.374 -0.177 6.014 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.637 1.468 7.635 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.705 0.186 6.248 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.969 1.830 7.872 1.00 0.00 C ATOM 101 CZ PHE A 6 6.003 1.189 7.177 1.00 0.00 C ATOM 0 H PHE A 6 3.183 1.216 4.048 1.00 0.00 H new ATOM 0 HA PHE A 6 2.202 -0.890 4.500 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.229 0.811 6.867 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.681 -0.881 6.915 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.145 -0.952 5.298 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.839 1.964 8.168 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.502 -0.308 5.712 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.199 2.603 8.590 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.030 1.469 7.358 1.00 0.00 H new ATOM 111 N GLY A 7 -0.210 0.324 3.476 1.00 0.00 N ATOM 112 CA GLY A 7 -1.642 0.170 3.087 1.00 0.00 C ATOM 113 C GLY A 7 -1.933 -1.305 2.786 1.00 0.00 C ATOM 114 O GLY A 7 -1.283 -1.917 1.961 1.00 0.00 O ATOM 0 H GLY A 7 0.366 0.854 2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.288 0.523 3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.860 0.781 2.211 1.00 0.00 H new ATOM 118 N GLY A 8 -2.904 -1.879 3.448 1.00 0.00 N ATOM 119 CA GLY A 8 -3.237 -3.315 3.197 1.00 0.00 C ATOM 120 C GLY A 8 -3.337 -3.559 1.691 1.00 0.00 C ATOM 121 O GLY A 8 -4.359 -3.319 1.080 1.00 0.00 O ATOM 0 H GLY A 8 -3.481 -1.417 4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.471 -3.958 3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.179 -3.571 3.681 1.00 0.00 H new ATOM 125 N CYS A 9 -2.275 -4.010 1.084 1.00 0.00 N ATOM 126 CA CYS A 9 -2.298 -4.240 -0.386 1.00 0.00 C ATOM 127 C CYS A 9 -1.928 -5.671 -0.752 1.00 0.00 C ATOM 128 O CYS A 9 -1.253 -6.371 -0.023 1.00 0.00 O ATOM 129 CB CYS A 9 -1.246 -3.288 -0.915 1.00 0.00 C ATOM 130 SG CYS A 9 0.396 -3.836 -0.372 1.00 0.00 S ATOM 0 H CYS A 9 -1.391 -4.229 1.544 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.292 -4.077 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.287 -3.252 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.441 -2.278 -0.555 1.00 0.00 H new ATOM 135 N LYS A 10 -2.348 -6.081 -1.911 1.00 0.00 N ATOM 136 CA LYS A 10 -2.021 -7.440 -2.405 1.00 0.00 C ATOM 137 C LYS A 10 -1.169 -7.298 -3.668 1.00 0.00 C ATOM 138 O LYS A 10 -0.671 -8.264 -4.213 1.00 0.00 O ATOM 139 CB LYS A 10 -3.368 -8.087 -2.727 1.00 0.00 C ATOM 140 CG LYS A 10 -3.665 -9.187 -1.706 1.00 0.00 C ATOM 141 CD LYS A 10 -5.174 -9.276 -1.476 1.00 0.00 C ATOM 142 CE LYS A 10 -5.647 -8.032 -0.720 1.00 0.00 C ATOM 143 NZ LYS A 10 -7.081 -7.878 -1.095 1.00 0.00 N ATOM 0 H LYS A 10 -2.914 -5.521 -2.548 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.463 -8.040 -1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.158 -7.336 -2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.351 -8.506 -3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.284 -10.143 -2.065 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.155 -8.973 -0.767 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.694 -9.355 -2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.414 -10.174 -0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.531 -8.156 0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.068 -7.153 -1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.478 -7.045 -0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.159 -7.755 -2.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.608 -8.727 -0.807 1.00 0.00 H new ATOM 157 N THR A 11 -1.000 -6.085 -4.132 1.00 0.00 N ATOM 158 CA THR A 11 -0.182 -5.853 -5.358 1.00 0.00 C ATOM 159 C THR A 11 0.468 -4.465 -5.299 1.00 0.00 C ATOM 160 O THR A 11 0.057 -3.610 -4.540 1.00 0.00 O ATOM 161 CB THR A 11 -1.175 -5.934 -6.519 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.361 -5.233 -6.173 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.512 -7.397 -6.808 1.00 0.00 C ATOM 0 H THR A 11 -1.395 -5.244 -3.712 1.00 0.00 H new ATOM 0 HA THR A 11 0.624 -6.579 -5.464 1.00 0.00 H new ATOM 0 HB THR A 11 -0.731 -5.486 -7.408 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.998 -5.282 -6.916 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.219 -7.451 -7.635 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.602 -7.934 -7.073 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.955 -7.850 -5.921 1.00 0.00 H new ATOM 171 N THR A 12 1.482 -4.236 -6.090 1.00 0.00 N ATOM 172 CA THR A 12 2.161 -2.904 -6.073 1.00 0.00 C ATOM 173 C THR A 12 1.253 -1.828 -6.676 1.00 0.00 C ATOM 174 O THR A 12 1.246 -0.693 -6.240 1.00 0.00 O ATOM 175 CB THR A 12 3.413 -3.088 -6.931 1.00 0.00 C ATOM 176 OG1 THR A 12 3.703 -4.473 -7.054 1.00 0.00 O ATOM 177 CG2 THR A 12 4.593 -2.371 -6.274 1.00 0.00 C ATOM 0 H THR A 12 1.871 -4.912 -6.747 1.00 0.00 H new ATOM 0 HA THR A 12 2.400 -2.580 -5.060 1.00 0.00 H new ATOM 0 HB THR A 12 3.241 -2.666 -7.921 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.504 -4.592 -7.605 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.485 -2.503 -6.886 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.368 -1.308 -6.184 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.768 -2.790 -5.283 1.00 0.00 H new ATOM 185 N ALA A 13 0.489 -2.171 -7.677 1.00 0.00 N ATOM 186 CA ALA A 13 -0.411 -1.160 -8.308 1.00 0.00 C ATOM 187 C ALA A 13 -1.570 -0.809 -7.369 1.00 0.00 C ATOM 188 O ALA A 13 -2.415 0.003 -7.691 1.00 0.00 O ATOM 189 CB ALA A 13 -0.939 -1.836 -9.574 1.00 0.00 C ATOM 0 H ALA A 13 0.448 -3.105 -8.085 1.00 0.00 H new ATOM 0 HA ALA A 13 0.111 -0.228 -8.525 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.611 -1.155 -10.097 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.103 -2.093 -10.225 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.480 -2.743 -9.304 1.00 0.00 H new ATOM 195 N ASP A 14 -1.625 -1.416 -6.214 1.00 0.00 N ATOM 196 CA ASP A 14 -2.739 -1.115 -5.269 1.00 0.00 C ATOM 197 C ASP A 14 -2.368 0.048 -4.341 1.00 0.00 C ATOM 198 O ASP A 14 -3.142 0.439 -3.491 1.00 0.00 O ATOM 199 CB ASP A 14 -2.932 -2.400 -4.465 1.00 0.00 C ATOM 200 CG ASP A 14 -4.263 -3.050 -4.849 1.00 0.00 C ATOM 201 OD1 ASP A 14 -4.515 -3.179 -6.036 1.00 0.00 O ATOM 202 OD2 ASP A 14 -5.007 -3.406 -3.950 1.00 0.00 O ATOM 0 H ASP A 14 -0.949 -2.105 -5.885 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.647 -0.816 -5.793 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.110 -3.089 -4.659 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.918 -2.179 -3.398 1.00 0.00 H new ATOM 207 N CYS A 15 -1.195 0.606 -4.490 1.00 0.00 N ATOM 208 CA CYS A 15 -0.805 1.742 -3.597 1.00 0.00 C ATOM 209 C CYS A 15 -0.913 3.067 -4.346 1.00 0.00 C ATOM 210 O CYS A 15 -1.311 3.124 -5.492 1.00 0.00 O ATOM 211 CB CYS A 15 0.662 1.522 -3.196 1.00 0.00 C ATOM 212 SG CYS A 15 1.073 -0.242 -3.146 1.00 0.00 S ATOM 0 H CYS A 15 -0.497 0.331 -5.181 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.461 1.778 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.315 2.030 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.845 1.968 -2.218 1.00 0.00 H new ATOM 217 N CYS A 16 -0.537 4.130 -3.697 1.00 0.00 N ATOM 218 CA CYS A 16 -0.582 5.467 -4.347 1.00 0.00 C ATOM 219 C CYS A 16 0.533 5.561 -5.394 1.00 0.00 C ATOM 220 O CYS A 16 1.175 4.581 -5.714 1.00 0.00 O ATOM 221 CB CYS A 16 -0.354 6.467 -3.206 1.00 0.00 C ATOM 222 SG CYS A 16 -1.853 6.606 -2.193 1.00 0.00 S ATOM 0 H CYS A 16 -0.197 4.130 -2.735 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.522 5.660 -4.863 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.483 6.142 -2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.089 7.442 -3.614 1.00 0.00 H new ATOM 227 N LYS A 17 0.764 6.724 -5.939 1.00 0.00 N ATOM 228 CA LYS A 17 1.834 6.857 -6.973 1.00 0.00 C ATOM 229 C LYS A 17 3.196 7.073 -6.313 1.00 0.00 C ATOM 230 O LYS A 17 3.982 7.893 -6.744 1.00 0.00 O ATOM 231 CB LYS A 17 1.439 8.080 -7.801 1.00 0.00 C ATOM 232 CG LYS A 17 0.834 7.629 -9.132 1.00 0.00 C ATOM 233 CD LYS A 17 1.015 8.735 -10.174 1.00 0.00 C ATOM 234 CE LYS A 17 -0.215 8.789 -11.083 1.00 0.00 C ATOM 235 NZ LYS A 17 0.103 7.875 -12.216 1.00 0.00 N ATOM 0 H LYS A 17 0.263 7.584 -5.716 1.00 0.00 H new ATOM 0 HA LYS A 17 1.922 5.960 -7.586 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.720 8.687 -7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.313 8.706 -7.981 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.316 6.712 -9.471 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.225 7.404 -9.005 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.156 9.696 -9.679 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.910 8.547 -10.767 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.111 8.465 -10.554 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.402 9.804 -11.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.695 7.859 -12.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.957 8.212 -12.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.269 6.915 -11.852 1.00 0.00 H new ATOM 249 N HIS A 18 3.481 6.335 -5.278 1.00 0.00 N ATOM 250 CA HIS A 18 4.798 6.488 -4.583 1.00 0.00 C ATOM 251 C HIS A 18 5.129 5.237 -3.761 1.00 0.00 C ATOM 252 O HIS A 18 6.277 4.874 -3.603 1.00 0.00 O ATOM 253 CB HIS A 18 4.628 7.686 -3.642 1.00 0.00 C ATOM 254 CG HIS A 18 4.155 8.886 -4.414 1.00 0.00 C ATOM 255 ND1 HIS A 18 2.809 9.142 -4.628 1.00 0.00 N ATOM 256 CD2 HIS A 18 4.833 9.909 -5.030 1.00 0.00 C ATOM 257 CE1 HIS A 18 2.721 10.278 -5.344 1.00 0.00 C ATOM 258 NE2 HIS A 18 3.925 10.787 -5.617 1.00 0.00 N ATOM 0 H HIS A 18 2.861 5.630 -4.879 1.00 0.00 H new ATOM 0 HA HIS A 18 5.607 6.631 -5.299 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.912 7.443 -2.857 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.575 7.910 -3.151 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.907 10.016 -5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.789 10.724 -5.660 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.135 11.636 -6.142 1.00 0.00 H new ATOM 266 N LEU A 19 4.136 4.593 -3.212 1.00 0.00 N ATOM 267 CA LEU A 19 4.399 3.388 -2.375 1.00 0.00 C ATOM 268 C LEU A 19 4.638 2.145 -3.232 1.00 0.00 C ATOM 269 O LEU A 19 4.426 2.142 -4.428 1.00 0.00 O ATOM 270 CB LEU A 19 3.136 3.219 -1.537 1.00 0.00 C ATOM 271 CG LEU A 19 3.073 4.333 -0.496 1.00 0.00 C ATOM 272 CD1 LEU A 19 2.008 5.354 -0.900 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.719 3.734 0.863 1.00 0.00 C ATOM 0 H LEU A 19 3.153 4.849 -3.307 1.00 0.00 H new ATOM 0 HA LEU A 19 5.297 3.510 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.254 3.252 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.138 2.246 -1.046 1.00 0.00 H new ATOM 0 HG LEU A 19 4.041 4.830 -0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.965 6.149 -0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.262 5.780 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.037 4.862 -0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.673 4.527 1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.750 3.238 0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.480 3.009 1.150 1.00 0.00 H new ATOM 285 N ALA A 20 5.079 1.084 -2.610 1.00 0.00 N ATOM 286 CA ALA A 20 5.339 -0.180 -3.353 1.00 0.00 C ATOM 287 C ALA A 20 4.874 -1.372 -2.511 1.00 0.00 C ATOM 288 O ALA A 20 5.505 -1.742 -1.541 1.00 0.00 O ATOM 289 CB ALA A 20 6.854 -0.214 -3.554 1.00 0.00 C ATOM 0 H ALA A 20 5.271 1.040 -1.609 1.00 0.00 H new ATOM 0 HA ALA A 20 4.808 -0.230 -4.303 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.129 -1.119 -4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.165 0.660 -4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.350 -0.208 -2.583 1.00 0.00 H new ATOM 295 N CYS A 21 3.765 -1.962 -2.865 1.00 0.00 N ATOM 296 CA CYS A 21 3.244 -3.118 -2.082 1.00 0.00 C ATOM 297 C CYS A 21 4.319 -4.201 -1.932 1.00 0.00 C ATOM 298 O CYS A 21 4.722 -4.826 -2.893 1.00 0.00 O ATOM 299 CB CYS A 21 2.061 -3.639 -2.901 1.00 0.00 C ATOM 300 SG CYS A 21 1.141 -4.869 -1.940 1.00 0.00 S ATOM 0 H CYS A 21 3.195 -1.692 -3.667 1.00 0.00 H new ATOM 0 HA CYS A 21 2.952 -2.833 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.405 -2.813 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.418 -4.083 -3.830 1.00 0.00 H new ATOM 305 N ARG A 22 4.777 -4.431 -0.731 1.00 0.00 N ATOM 306 CA ARG A 22 5.817 -5.478 -0.515 1.00 0.00 C ATOM 307 C ARG A 22 5.145 -6.821 -0.221 1.00 0.00 C ATOM 308 O ARG A 22 4.294 -6.924 0.645 1.00 0.00 O ATOM 309 CB ARG A 22 6.620 -5.006 0.699 1.00 0.00 C ATOM 310 CG ARG A 22 7.889 -4.292 0.227 1.00 0.00 C ATOM 311 CD ARG A 22 9.110 -5.169 0.522 1.00 0.00 C ATOM 312 NE ARG A 22 10.235 -4.212 0.709 1.00 0.00 N ATOM 313 CZ ARG A 22 11.049 -4.351 1.719 1.00 0.00 C ATOM 314 NH1 ARG A 22 11.234 -5.529 2.251 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.678 -3.313 2.197 1.00 0.00 N ATOM 0 H ARG A 22 4.476 -3.939 0.110 1.00 0.00 H new ATOM 0 HA ARG A 22 6.453 -5.616 -1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.017 -4.333 1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.882 -5.857 1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.826 -4.085 -0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.988 -3.331 0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.955 -5.775 1.415 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.310 -5.857 -0.299 1.00 0.00 H new ATOM 0 HE ARG A 22 10.369 -3.447 0.047 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.742 -6.340 1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.870 -5.638 3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.533 -2.393 1.781 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.314 -3.421 2.987 1.00 0.00 H new ATOM 329 N SER A 23 5.516 -7.846 -0.941 1.00 0.00 N ATOM 330 CA SER A 23 4.904 -9.183 -0.722 1.00 0.00 C ATOM 331 C SER A 23 5.103 -9.638 0.725 1.00 0.00 C ATOM 332 O SER A 23 4.351 -10.442 1.241 1.00 0.00 O ATOM 333 CB SER A 23 5.643 -10.118 -1.679 1.00 0.00 C ATOM 334 OG SER A 23 5.065 -10.017 -2.973 1.00 0.00 O ATOM 0 H SER A 23 6.222 -7.811 -1.676 1.00 0.00 H new ATOM 0 HA SER A 23 3.829 -9.173 -0.903 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.700 -9.855 -1.719 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.583 -11.146 -1.320 1.00 0.00 H new ATOM 0 HG SER A 23 5.538 -10.614 -3.590 1.00 0.00 H new ATOM 340 N ASP A 24 6.107 -9.135 1.387 1.00 0.00 N ATOM 341 CA ASP A 24 6.343 -9.547 2.799 1.00 0.00 C ATOM 342 C ASP A 24 5.388 -8.795 3.725 1.00 0.00 C ATOM 343 O ASP A 24 5.722 -7.767 4.280 1.00 0.00 O ATOM 344 CB ASP A 24 7.793 -9.159 3.091 1.00 0.00 C ATOM 345 CG ASP A 24 8.654 -10.421 3.164 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.143 -11.439 3.601 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.809 -10.349 2.780 1.00 0.00 O ATOM 0 H ASP A 24 6.773 -8.459 1.013 1.00 0.00 H new ATOM 0 HA ASP A 24 6.171 -10.612 2.956 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.167 -8.495 2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.852 -8.611 4.031 1.00 0.00 H new ATOM 352 N GLY A 25 4.196 -9.297 3.889 1.00 0.00 N ATOM 353 CA GLY A 25 3.211 -8.611 4.769 1.00 0.00 C ATOM 354 C GLY A 25 2.193 -7.864 3.902 1.00 0.00 C ATOM 355 O GLY A 25 1.322 -7.181 4.403 1.00 0.00 O ATOM 0 H GLY A 25 3.861 -10.155 3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.703 -9.338 5.402 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.722 -7.914 5.432 1.00 0.00 H new ATOM 359 N LYS A 26 2.299 -7.989 2.605 1.00 0.00 N ATOM 360 CA LYS A 26 1.339 -7.285 1.707 1.00 0.00 C ATOM 361 C LYS A 26 1.095 -5.863 2.212 1.00 0.00 C ATOM 362 O LYS A 26 0.009 -5.525 2.641 1.00 0.00 O ATOM 363 CB LYS A 26 0.053 -8.107 1.776 1.00 0.00 C ATOM 364 CG LYS A 26 -0.010 -9.059 0.579 1.00 0.00 C ATOM 365 CD LYS A 26 -1.213 -9.991 0.732 1.00 0.00 C ATOM 366 CE LYS A 26 -0.749 -11.329 1.313 1.00 0.00 C ATOM 367 NZ LYS A 26 -0.420 -12.173 0.130 1.00 0.00 N ATOM 0 H LYS A 26 3.008 -8.548 2.130 1.00 0.00 H new ATOM 0 HA LYS A 26 1.712 -7.202 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.021 -8.673 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.814 -7.446 1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.092 -8.491 -0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.909 -9.641 0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.958 -9.537 1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.691 -10.148 -0.235 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.120 -11.199 1.958 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.530 -11.788 1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.094 -13.107 0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.267 -12.286 -0.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.331 -11.715 -0.425 1.00 0.00 H new ATOM 381 N TYR A 27 2.096 -5.027 2.169 1.00 0.00 N ATOM 382 CA TYR A 27 1.911 -3.628 2.655 1.00 0.00 C ATOM 383 C TYR A 27 2.553 -2.632 1.682 1.00 0.00 C ATOM 384 O TYR A 27 3.656 -2.829 1.216 1.00 0.00 O ATOM 385 CB TYR A 27 2.610 -3.594 4.016 1.00 0.00 C ATOM 386 CG TYR A 27 4.107 -3.656 3.826 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.818 -2.502 3.477 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.784 -4.868 4.004 1.00 0.00 C ATOM 389 CE1 TYR A 27 6.206 -2.560 3.305 1.00 0.00 C ATOM 390 CE2 TYR A 27 6.172 -4.926 3.832 1.00 0.00 C ATOM 391 CZ TYR A 27 6.883 -3.772 3.483 1.00 0.00 C ATOM 392 OH TYR A 27 8.251 -3.830 3.313 1.00 0.00 O ATOM 0 H TYR A 27 3.029 -5.249 1.821 1.00 0.00 H new ATOM 0 HA TYR A 27 0.860 -3.349 2.730 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.340 -2.683 4.551 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.277 -4.433 4.627 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.296 -1.567 3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.236 -5.758 4.274 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.754 -1.670 3.035 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.694 -5.861 3.969 1.00 0.00 H new ATOM 0 HH TYR A 27 8.562 -4.745 3.475 1.00 0.00 H new ATOM 402 N CYS A 28 1.864 -1.567 1.364 1.00 0.00 N ATOM 403 CA CYS A 28 2.433 -0.569 0.409 1.00 0.00 C ATOM 404 C CYS A 28 3.377 0.402 1.121 1.00 0.00 C ATOM 405 O CYS A 28 3.022 1.032 2.097 1.00 0.00 O ATOM 406 CB CYS A 28 1.227 0.186 -0.146 1.00 0.00 C ATOM 407 SG CYS A 28 0.372 -0.850 -1.356 1.00 0.00 S ATOM 0 H CYS A 28 0.935 -1.345 1.723 1.00 0.00 H new ATOM 0 HA CYS A 28 3.017 -1.055 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.548 0.454 0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.550 1.117 -0.612 1.00 0.00 H new ATOM 412 N ALA A 29 4.574 0.536 0.623 1.00 0.00 N ATOM 413 CA ALA A 29 5.548 1.478 1.247 1.00 0.00 C ATOM 414 C ALA A 29 6.449 2.075 0.162 1.00 0.00 C ATOM 415 O ALA A 29 7.051 1.360 -0.614 1.00 0.00 O ATOM 416 CB ALA A 29 6.366 0.627 2.223 1.00 0.00 C ATOM 0 H ALA A 29 4.922 0.032 -0.193 1.00 0.00 H new ATOM 0 HA ALA A 29 5.059 2.308 1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.106 1.254 2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.702 0.188 2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.873 -0.168 1.676 1.00 0.00 H new ATOM 422 N TRP A 30 6.540 3.376 0.091 1.00 0.00 N ATOM 423 CA TRP A 30 7.399 3.994 -0.959 1.00 0.00 C ATOM 424 C TRP A 30 8.868 3.942 -0.540 1.00 0.00 C ATOM 425 O TRP A 30 9.191 3.647 0.594 1.00 0.00 O ATOM 426 CB TRP A 30 6.911 5.440 -1.089 1.00 0.00 C ATOM 427 CG TRP A 30 6.939 6.106 0.246 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.026 6.200 1.040 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.854 6.777 0.955 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.683 6.876 2.192 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.356 7.255 2.189 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.500 7.015 0.655 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.544 7.942 3.093 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.681 7.707 1.562 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.203 8.170 2.778 1.00 0.00 C ATOM 0 H TRP A 30 6.062 4.032 0.708 1.00 0.00 H new ATOM 0 HA TRP A 30 7.328 3.467 -1.910 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.543 5.985 -1.790 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.899 5.457 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.006 5.809 0.810 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.332 7.072 2.954 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.088 6.663 -0.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 5.950 8.295 4.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.643 7.884 1.321 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.568 8.703 3.471 1.00 0.00 H new