USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 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+ -159:sc= -0.0177 (180deg=-0.768) USER MOD Single : A 11 THR OG1 : rot 111:sc= 0.102 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.163 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -2.16! C(o=-2.2!,f=-2.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0159 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 -5.983 5.251 -3.713 1.00 0.00 N ATOM 18 CA CYS A 2 -4.871 4.278 -3.503 1.00 0.00 C ATOM 19 C CYS A 2 -4.626 4.056 -2.011 1.00 0.00 C ATOM 20 O CYS A 2 -5.366 4.524 -1.169 1.00 0.00 O ATOM 21 CB CYS A 2 -3.642 4.917 -4.149 1.00 0.00 C ATOM 22 SG CYS A 2 -3.441 6.617 -3.558 1.00 0.00 S ATOM 0 HA CYS A 2 -5.102 3.305 -3.937 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.752 4.334 -3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.747 4.911 -5.234 1.00 0.00 H new ATOM 27 N ARG A 3 -3.584 3.343 -1.681 1.00 0.00 N ATOM 28 CA ARG A 3 -3.276 3.086 -0.248 1.00 0.00 C ATOM 29 C ARG A 3 -1.972 3.785 0.136 1.00 0.00 C ATOM 30 O ARG A 3 -1.082 3.944 -0.675 1.00 0.00 O ATOM 31 CB ARG A 3 -3.121 1.569 -0.141 1.00 0.00 C ATOM 32 CG ARG A 3 -4.401 0.967 0.440 1.00 0.00 C ATOM 33 CD ARG A 3 -4.444 1.216 1.949 1.00 0.00 C ATOM 34 NE ARG A 3 -5.890 1.371 2.270 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.257 1.738 3.468 1.00 0.00 C ATOM 36 NH1 ARG A 3 -5.566 2.636 4.115 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.317 1.211 4.014 1.00 0.00 N ATOM 0 H ARG A 3 -2.931 2.927 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.052 3.462 0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.919 1.143 -1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.270 1.323 0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.274 1.412 -0.038 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.437 -0.103 0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.004 0.384 2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -3.881 2.110 2.218 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.594 1.190 1.554 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.739 3.051 3.685 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.852 2.923 5.051 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.859 0.512 3.505 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.604 1.497 4.950 1.00 0.00 H new ATOM 51 N TYR A 4 -1.853 4.208 1.361 1.00 0.00 N ATOM 52 CA TYR A 4 -0.605 4.901 1.787 1.00 0.00 C ATOM 53 C TYR A 4 0.332 3.925 2.496 1.00 0.00 C ATOM 54 O TYR A 4 0.268 2.726 2.308 1.00 0.00 O ATOM 55 CB TYR A 4 -1.065 5.994 2.748 1.00 0.00 C ATOM 56 CG TYR A 4 -2.018 6.922 2.033 1.00 0.00 C ATOM 57 CD1 TYR A 4 -3.349 6.538 1.829 1.00 0.00 C ATOM 58 CD2 TYR A 4 -1.570 8.166 1.573 1.00 0.00 C ATOM 59 CE1 TYR A 4 -4.231 7.398 1.165 1.00 0.00 C ATOM 60 CE2 TYR A 4 -2.453 9.026 0.910 1.00 0.00 C ATOM 61 CZ TYR A 4 -3.784 8.642 0.706 1.00 0.00 C ATOM 62 OH TYR A 4 -4.654 9.490 0.052 1.00 0.00 O ATOM 0 H TYR A 4 -2.563 4.105 2.086 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.053 5.308 0.940 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.554 5.549 3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.206 6.553 3.119 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.695 5.578 2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.543 8.462 1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.257 7.101 1.007 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.108 9.986 0.556 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.183 10.312 -0.199 1.00 0.00 H new ATOM 72 N LEU A 5 1.211 4.445 3.298 1.00 0.00 N ATOM 73 CA LEU A 5 2.183 3.575 4.022 1.00 0.00 C ATOM 74 C LEU A 5 1.533 2.282 4.512 1.00 0.00 C ATOM 75 O LEU A 5 0.411 2.264 4.977 1.00 0.00 O ATOM 76 CB LEU A 5 2.662 4.410 5.208 1.00 0.00 C ATOM 77 CG LEU A 5 3.907 5.198 4.807 1.00 0.00 C ATOM 78 CD1 LEU A 5 3.906 6.553 5.517 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.156 4.411 5.211 1.00 0.00 C ATOM 0 H LEU A 5 1.302 5.443 3.488 1.00 0.00 H new ATOM 0 HA LEU A 5 3.000 3.272 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.874 5.092 5.528 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.886 3.762 6.056 1.00 0.00 H new ATOM 0 HG LEU A 5 3.907 5.355 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.795 7.115 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.015 7.113 5.231 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.907 6.398 6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.047 4.971 4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.155 4.255 6.290 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.157 3.445 4.705 1.00 0.00 H new ATOM 91 N PHE A 6 2.260 1.204 4.422 1.00 0.00 N ATOM 92 CA PHE A 6 1.743 -0.112 4.887 1.00 0.00 C ATOM 93 C PHE A 6 0.261 -0.283 4.549 1.00 0.00 C ATOM 94 O PHE A 6 -0.455 -1.005 5.214 1.00 0.00 O ATOM 95 CB PHE A 6 1.964 -0.092 6.396 1.00 0.00 C ATOM 96 CG PHE A 6 3.426 0.163 6.670 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.366 -0.846 6.433 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.844 1.410 7.150 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.723 -0.612 6.678 1.00 0.00 C ATOM 100 CE2 PHE A 6 5.203 1.646 7.393 1.00 0.00 C ATOM 101 CZ PHE A 6 6.143 0.634 7.157 1.00 0.00 C ATOM 0 H PHE A 6 3.205 1.179 4.040 1.00 0.00 H new ATOM 0 HA PHE A 6 2.249 -0.947 4.402 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.353 0.684 6.857 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.658 -1.042 6.835 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.043 -1.807 6.060 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.119 2.189 7.333 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.447 -1.393 6.497 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.526 2.608 7.762 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.191 0.815 7.345 1.00 0.00 H new ATOM 111 N GLY A 7 -0.206 0.360 3.517 1.00 0.00 N ATOM 112 CA GLY A 7 -1.643 0.208 3.144 1.00 0.00 C ATOM 113 C GLY A 7 -1.924 -1.257 2.790 1.00 0.00 C ATOM 114 O GLY A 7 -1.355 -1.799 1.863 1.00 0.00 O ATOM 0 H GLY A 7 0.339 0.980 2.918 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.280 0.523 3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.880 0.851 2.296 1.00 0.00 H new ATOM 118 N GLY A 8 -2.794 -1.905 3.522 1.00 0.00 N ATOM 119 CA GLY A 8 -3.107 -3.336 3.224 1.00 0.00 C ATOM 120 C GLY A 8 -3.259 -3.525 1.713 1.00 0.00 C ATOM 121 O GLY A 8 -4.269 -3.179 1.133 1.00 0.00 O ATOM 0 H GLY A 8 -3.301 -1.506 4.312 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.313 -3.979 3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.025 -3.631 3.732 1.00 0.00 H new ATOM 125 N CYS A 9 -2.252 -4.046 1.067 1.00 0.00 N ATOM 126 CA CYS A 9 -2.326 -4.229 -0.409 1.00 0.00 C ATOM 127 C CYS A 9 -2.030 -5.662 -0.830 1.00 0.00 C ATOM 128 O CYS A 9 -1.375 -6.418 -0.139 1.00 0.00 O ATOM 129 CB CYS A 9 -1.246 -3.304 -0.933 1.00 0.00 C ATOM 130 SG CYS A 9 0.383 -3.922 -0.432 1.00 0.00 S ATOM 0 H CYS A 9 -1.380 -4.353 1.499 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.323 -4.012 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.303 -3.241 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.398 -2.296 -0.547 1.00 0.00 H new ATOM 135 N LYS A 10 -2.494 -6.013 -1.992 1.00 0.00 N ATOM 136 CA LYS A 10 -2.242 -7.370 -2.537 1.00 0.00 C ATOM 137 C LYS A 10 -1.375 -7.230 -3.790 1.00 0.00 C ATOM 138 O LYS A 10 -0.894 -8.200 -4.344 1.00 0.00 O ATOM 139 CB LYS A 10 -3.623 -7.926 -2.889 1.00 0.00 C ATOM 140 CG LYS A 10 -3.485 -9.363 -3.395 1.00 0.00 C ATOM 141 CD LYS A 10 -4.775 -10.133 -3.105 1.00 0.00 C ATOM 142 CE LYS A 10 -5.610 -10.235 -4.384 1.00 0.00 C ATOM 143 NZ LYS A 10 -6.182 -8.873 -4.580 1.00 0.00 N ATOM 0 H LYS A 10 -3.047 -5.406 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.724 -8.028 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.271 -7.899 -2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.092 -7.305 -3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.281 -9.365 -4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.640 -9.851 -2.909 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.540 -11.130 -2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.345 -9.627 -2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.995 -10.531 -5.234 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.397 -10.983 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.019 -8.933 -5.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.456 -8.476 -3.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.470 -8.258 -5.024 1.00 0.00 H new ATOM 157 N THR A 11 -1.169 -6.014 -4.235 1.00 0.00 N ATOM 158 CA THR A 11 -0.329 -5.787 -5.449 1.00 0.00 C ATOM 159 C THR A 11 0.365 -4.423 -5.362 1.00 0.00 C ATOM 160 O THR A 11 -0.029 -3.567 -4.596 1.00 0.00 O ATOM 161 CB THR A 11 -1.303 -5.812 -6.627 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.583 -5.374 -6.191 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.407 -7.234 -7.180 1.00 0.00 C ATOM 0 H THR A 11 -1.548 -5.169 -3.808 1.00 0.00 H new ATOM 0 HA THR A 11 0.451 -6.541 -5.552 1.00 0.00 H new ATOM 0 HB THR A 11 -0.940 -5.148 -7.412 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.783 -4.501 -6.589 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.102 -7.248 -8.019 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.425 -7.566 -7.516 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.768 -7.903 -6.399 1.00 0.00 H new ATOM 171 N THR A 12 1.392 -4.215 -6.141 1.00 0.00 N ATOM 172 CA THR A 12 2.112 -2.905 -6.101 1.00 0.00 C ATOM 173 C THR A 12 1.227 -1.786 -6.654 1.00 0.00 C ATOM 174 O THR A 12 1.190 -0.693 -6.124 1.00 0.00 O ATOM 175 CB THR A 12 3.345 -3.095 -6.989 1.00 0.00 C ATOM 176 OG1 THR A 12 3.278 -4.357 -7.640 1.00 0.00 O ATOM 177 CG2 THR A 12 4.609 -3.029 -6.131 1.00 0.00 C ATOM 0 H THR A 12 1.765 -4.894 -6.804 1.00 0.00 H new ATOM 0 HA THR A 12 2.380 -2.622 -5.083 1.00 0.00 H new ATOM 0 HB THR A 12 3.373 -2.304 -7.739 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.068 -4.474 -8.208 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.486 -3.164 -6.764 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.664 -2.058 -5.638 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.580 -3.817 -5.379 1.00 0.00 H new ATOM 185 N ALA A 13 0.517 -2.045 -7.717 1.00 0.00 N ATOM 186 CA ALA A 13 -0.363 -0.991 -8.302 1.00 0.00 C ATOM 187 C ALA A 13 -1.519 -0.673 -7.349 1.00 0.00 C ATOM 188 O ALA A 13 -2.297 0.230 -7.585 1.00 0.00 O ATOM 189 CB ALA A 13 -0.893 -1.595 -9.601 1.00 0.00 C ATOM 0 H ALA A 13 0.507 -2.940 -8.207 1.00 0.00 H new ATOM 0 HA ALA A 13 0.172 -0.057 -8.473 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.551 -0.879 -10.093 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.057 -1.832 -10.259 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.449 -2.505 -9.378 1.00 0.00 H new ATOM 195 N ASP A 14 -1.640 -1.408 -6.279 1.00 0.00 N ATOM 196 CA ASP A 14 -2.750 -1.148 -5.320 1.00 0.00 C ATOM 197 C ASP A 14 -2.383 -0.006 -4.368 1.00 0.00 C ATOM 198 O ASP A 14 -3.144 0.344 -3.488 1.00 0.00 O ATOM 199 CB ASP A 14 -2.918 -2.458 -4.548 1.00 0.00 C ATOM 200 CG ASP A 14 -4.275 -3.079 -4.886 1.00 0.00 C ATOM 201 OD1 ASP A 14 -4.550 -3.250 -6.062 1.00 0.00 O ATOM 202 OD2 ASP A 14 -5.016 -3.373 -3.963 1.00 0.00 O ATOM 0 H ASP A 14 -1.019 -2.177 -6.027 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.668 -0.849 -5.826 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.116 -3.149 -4.805 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.848 -2.272 -3.476 1.00 0.00 H new ATOM 207 N CYS A 15 -1.225 0.579 -4.530 1.00 0.00 N ATOM 208 CA CYS A 15 -0.832 1.697 -3.621 1.00 0.00 C ATOM 209 C CYS A 15 -0.922 3.030 -4.357 1.00 0.00 C ATOM 210 O CYS A 15 -1.293 3.097 -5.512 1.00 0.00 O ATOM 211 CB CYS A 15 0.629 1.459 -3.212 1.00 0.00 C ATOM 212 SG CYS A 15 1.029 -0.307 -3.196 1.00 0.00 S ATOM 0 H CYS A 15 -0.540 0.334 -5.245 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.493 1.728 -2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.292 1.978 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.806 1.883 -2.224 1.00 0.00 H new ATOM 217 N CYS A 16 -0.564 4.089 -3.692 1.00 0.00 N ATOM 218 CA CYS A 16 -0.598 5.431 -4.333 1.00 0.00 C ATOM 219 C CYS A 16 0.546 5.538 -5.347 1.00 0.00 C ATOM 220 O CYS A 16 1.205 4.563 -5.651 1.00 0.00 O ATOM 221 CB CYS A 16 -0.423 6.422 -3.178 1.00 0.00 C ATOM 222 SG CYS A 16 -1.948 6.497 -2.199 1.00 0.00 S ATOM 0 H CYS A 16 -0.246 4.083 -2.723 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.521 5.625 -4.879 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.411 6.116 -2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.181 7.411 -3.568 1.00 0.00 H new ATOM 227 N LYS A 17 0.780 6.701 -5.889 1.00 0.00 N ATOM 228 CA LYS A 17 1.874 6.838 -6.898 1.00 0.00 C ATOM 229 C LYS A 17 3.234 7.009 -6.220 1.00 0.00 C ATOM 230 O LYS A 17 4.039 7.829 -6.616 1.00 0.00 O ATOM 231 CB LYS A 17 1.514 8.084 -7.709 1.00 0.00 C ATOM 232 CG LYS A 17 1.281 9.261 -6.760 1.00 0.00 C ATOM 233 CD LYS A 17 -0.178 9.715 -6.855 1.00 0.00 C ATOM 234 CE LYS A 17 -0.231 11.172 -7.320 1.00 0.00 C ATOM 235 NZ LYS A 17 -1.062 11.872 -6.300 1.00 0.00 N ATOM 0 H LYS A 17 0.267 7.558 -5.681 1.00 0.00 H new ATOM 0 HA LYS A 17 1.957 5.950 -7.524 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.316 8.320 -8.408 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.619 7.899 -8.302 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.516 8.968 -5.737 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.947 10.085 -7.016 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.723 9.079 -7.553 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.665 9.614 -5.885 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.768 11.604 -7.379 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.673 11.254 -8.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.144 12.878 -6.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.009 11.444 -6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.613 11.783 -5.366 1.00 0.00 H new ATOM 249 N HIS A 18 3.505 6.229 -5.214 1.00 0.00 N ATOM 250 CA HIS A 18 4.824 6.335 -4.522 1.00 0.00 C ATOM 251 C HIS A 18 5.106 5.075 -3.696 1.00 0.00 C ATOM 252 O HIS A 18 6.240 4.661 -3.549 1.00 0.00 O ATOM 253 CB HIS A 18 4.707 7.555 -3.606 1.00 0.00 C ATOM 254 CG HIS A 18 5.124 8.788 -4.361 1.00 0.00 C ATOM 255 ND1 HIS A 18 6.259 8.820 -5.156 1.00 0.00 N ATOM 256 CD2 HIS A 18 4.567 10.041 -4.451 1.00 0.00 C ATOM 257 CE1 HIS A 18 6.349 10.053 -5.685 1.00 0.00 C ATOM 258 NE2 HIS A 18 5.343 10.838 -5.288 1.00 0.00 N ATOM 0 H HIS A 18 2.873 5.522 -4.839 1.00 0.00 H new ATOM 0 HA HIS A 18 5.643 6.436 -5.234 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.681 7.661 -3.252 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.336 7.424 -2.725 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.665 10.359 -3.949 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.139 10.370 -6.350 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.179 11.812 -5.543 1.00 0.00 H new ATOM 266 N LEU A 19 4.090 4.476 -3.139 1.00 0.00 N ATOM 267 CA LEU A 19 4.308 3.262 -2.301 1.00 0.00 C ATOM 268 C LEU A 19 4.416 1.997 -3.155 1.00 0.00 C ATOM 269 O LEU A 19 3.834 1.890 -4.216 1.00 0.00 O ATOM 270 CB LEU A 19 3.090 3.196 -1.386 1.00 0.00 C ATOM 271 CG LEU A 19 3.176 4.334 -0.373 1.00 0.00 C ATOM 272 CD1 LEU A 19 1.964 5.252 -0.523 1.00 0.00 C ATOM 273 CD2 LEU A 19 3.207 3.757 1.042 1.00 0.00 C ATOM 0 H LEU A 19 3.118 4.774 -3.227 1.00 0.00 H new ATOM 0 HA LEU A 19 5.243 3.322 -1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.174 3.279 -1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.055 2.235 -0.873 1.00 0.00 H new ATOM 0 HG LEU A 19 4.086 4.907 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.030 6.063 0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.944 5.667 -1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.052 4.682 -0.348 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.268 4.570 1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.299 3.181 1.220 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.076 3.108 1.151 1.00 0.00 H new ATOM 285 N ALA A 20 5.164 1.036 -2.683 1.00 0.00 N ATOM 286 CA ALA A 20 5.330 -0.237 -3.436 1.00 0.00 C ATOM 287 C ALA A 20 4.831 -1.407 -2.581 1.00 0.00 C ATOM 288 O ALA A 20 5.443 -1.777 -1.598 1.00 0.00 O ATOM 289 CB ALA A 20 6.837 -0.350 -3.682 1.00 0.00 C ATOM 0 H ALA A 20 5.671 1.081 -1.799 1.00 0.00 H new ATOM 0 HA ALA A 20 4.765 -0.256 -4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.048 -1.266 -4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.177 0.509 -4.260 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.361 -0.374 -2.726 1.00 0.00 H new ATOM 295 N CYS A 21 3.717 -1.982 -2.940 1.00 0.00 N ATOM 296 CA CYS A 21 3.167 -3.117 -2.146 1.00 0.00 C ATOM 297 C CYS A 21 4.233 -4.197 -1.937 1.00 0.00 C ATOM 298 O CYS A 21 4.558 -4.947 -2.837 1.00 0.00 O ATOM 299 CB CYS A 21 2.006 -3.650 -2.986 1.00 0.00 C ATOM 300 SG CYS A 21 1.087 -4.903 -2.053 1.00 0.00 S ATOM 0 H CYS A 21 3.161 -1.714 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 21 2.845 -2.810 -1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.342 -2.832 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.385 -4.081 -3.913 1.00 0.00 H new ATOM 305 N ARG A 22 4.775 -4.281 -0.753 1.00 0.00 N ATOM 306 CA ARG A 22 5.817 -5.310 -0.475 1.00 0.00 C ATOM 307 C ARG A 22 5.158 -6.658 -0.164 1.00 0.00 C ATOM 308 O ARG A 22 4.292 -6.756 0.686 1.00 0.00 O ATOM 309 CB ARG A 22 6.570 -4.791 0.751 1.00 0.00 C ATOM 310 CG ARG A 22 7.901 -4.176 0.312 1.00 0.00 C ATOM 311 CD ARG A 22 8.994 -5.247 0.336 1.00 0.00 C ATOM 312 NE ARG A 22 10.261 -4.509 0.074 1.00 0.00 N ATOM 313 CZ ARG A 22 11.295 -4.686 0.852 1.00 0.00 C ATOM 314 NH1 ARG A 22 11.973 -5.800 0.796 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.651 -3.748 1.687 1.00 0.00 N ATOM 0 H ARG A 22 4.540 -3.679 0.036 1.00 0.00 H new ATOM 0 HA ARG A 22 6.480 -5.466 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.968 -4.047 1.272 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.748 -5.606 1.453 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.808 -3.760 -0.691 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.169 -3.353 0.975 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.026 -5.757 1.299 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.817 -6.009 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 22 10.321 -3.864 -0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.696 -6.534 0.144 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.780 -5.937 1.404 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.122 -2.877 1.732 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.458 -3.886 2.295 1.00 0.00 H new ATOM 329 N SER A 23 5.558 -7.693 -0.853 1.00 0.00 N ATOM 330 CA SER A 23 4.963 -9.034 -0.613 1.00 0.00 C ATOM 331 C SER A 23 5.248 -9.503 0.817 1.00 0.00 C ATOM 332 O SER A 23 4.577 -10.369 1.341 1.00 0.00 O ATOM 333 CB SER A 23 5.644 -9.953 -1.624 1.00 0.00 C ATOM 334 OG SER A 23 5.672 -9.314 -2.895 1.00 0.00 O ATOM 0 H SER A 23 6.277 -7.664 -1.576 1.00 0.00 H new ATOM 0 HA SER A 23 3.879 -9.028 -0.728 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.658 -10.184 -1.298 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.108 -10.899 -1.692 1.00 0.00 H new ATOM 0 HG SER A 23 6.110 -9.901 -3.546 1.00 0.00 H new ATOM 340 N ASP A 24 6.237 -8.938 1.453 1.00 0.00 N ATOM 341 CA ASP A 24 6.558 -9.356 2.847 1.00 0.00 C ATOM 342 C ASP A 24 5.588 -8.690 3.825 1.00 0.00 C ATOM 343 O ASP A 24 5.945 -7.787 4.554 1.00 0.00 O ATOM 344 CB ASP A 24 7.987 -8.869 3.089 1.00 0.00 C ATOM 345 CG ASP A 24 8.976 -9.940 2.627 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.531 -10.920 2.052 1.00 0.00 O ATOM 347 OD2 ASP A 24 10.161 -9.762 2.855 1.00 0.00 O ATOM 0 H ASP A 24 6.836 -8.207 1.069 1.00 0.00 H new ATOM 0 HA ASP A 24 6.469 -10.433 2.991 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.162 -7.939 2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.135 -8.654 4.147 1.00 0.00 H new ATOM 352 N GLY A 25 4.359 -9.127 3.839 1.00 0.00 N ATOM 353 CA GLY A 25 3.361 -8.520 4.761 1.00 0.00 C ATOM 354 C GLY A 25 2.229 -7.890 3.945 1.00 0.00 C ATOM 355 O GLY A 25 1.285 -7.354 4.488 1.00 0.00 O ATOM 0 H GLY A 25 4.003 -9.880 3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.961 -9.280 5.432 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.839 -7.764 5.384 1.00 0.00 H new ATOM 359 N LYS A 26 2.318 -7.950 2.642 1.00 0.00 N ATOM 360 CA LYS A 26 1.245 -7.354 1.796 1.00 0.00 C ATOM 361 C LYS A 26 0.955 -5.921 2.250 1.00 0.00 C ATOM 362 O LYS A 26 -0.154 -5.590 2.619 1.00 0.00 O ATOM 363 CB LYS A 26 0.026 -8.249 2.020 1.00 0.00 C ATOM 364 CG LYS A 26 -0.095 -9.247 0.866 1.00 0.00 C ATOM 365 CD LYS A 26 0.439 -10.611 1.309 1.00 0.00 C ATOM 366 CE LYS A 26 0.504 -11.549 0.102 1.00 0.00 C ATOM 367 NZ LYS A 26 1.730 -12.366 0.315 1.00 0.00 N ATOM 0 H LYS A 26 3.085 -8.385 2.129 1.00 0.00 H new ATOM 0 HA LYS A 26 1.523 -7.303 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.122 -8.781 2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.877 -7.642 2.086 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.136 -9.336 0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.465 -8.889 0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.429 -10.500 1.751 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.207 -11.034 2.078 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.384 -12.178 0.043 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.560 -10.988 -0.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.843 -13.035 -0.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.560 -11.741 0.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.645 -12.894 1.207 1.00 0.00 H new ATOM 381 N TYR A 27 1.944 -5.069 2.227 1.00 0.00 N ATOM 382 CA TYR A 27 1.719 -3.658 2.659 1.00 0.00 C ATOM 383 C TYR A 27 2.464 -2.692 1.731 1.00 0.00 C ATOM 384 O TYR A 27 3.593 -2.926 1.352 1.00 0.00 O ATOM 385 CB TYR A 27 2.270 -3.594 4.084 1.00 0.00 C ATOM 386 CG TYR A 27 3.779 -3.583 4.052 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.466 -2.406 3.729 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.492 -4.749 4.351 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.865 -2.397 3.705 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.891 -4.740 4.329 1.00 0.00 C ATOM 391 CZ TYR A 27 6.578 -3.565 4.005 1.00 0.00 C ATOM 392 OH TYR A 27 7.958 -3.556 3.984 1.00 0.00 O ATOM 0 H TYR A 27 2.895 -5.287 1.929 1.00 0.00 H new ATOM 0 HA TYR A 27 0.668 -3.370 2.620 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.902 -2.699 4.586 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.916 -4.450 4.659 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.916 -1.506 3.499 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.962 -5.657 4.599 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.395 -1.490 3.455 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.441 -5.640 4.562 1.00 0.00 H new ATOM 0 HH TYR A 27 8.295 -4.446 4.217 1.00 0.00 H new ATOM 402 N CYS A 28 1.828 -1.617 1.342 1.00 0.00 N ATOM 403 CA CYS A 28 2.488 -0.648 0.416 1.00 0.00 C ATOM 404 C CYS A 28 3.436 0.295 1.158 1.00 0.00 C ATOM 405 O CYS A 28 3.097 0.878 2.168 1.00 0.00 O ATOM 406 CB CYS A 28 1.340 0.142 -0.210 1.00 0.00 C ATOM 407 SG CYS A 28 0.442 -0.920 -1.366 1.00 0.00 S ATOM 0 H CYS A 28 0.880 -1.368 1.625 1.00 0.00 H new ATOM 0 HA CYS A 28 3.099 -1.165 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.667 0.504 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.728 1.018 -0.730 1.00 0.00 H new ATOM 412 N ALA A 29 4.619 0.459 0.636 1.00 0.00 N ATOM 413 CA ALA A 29 5.612 1.377 1.267 1.00 0.00 C ATOM 414 C ALA A 29 6.455 2.030 0.166 1.00 0.00 C ATOM 415 O ALA A 29 7.056 1.352 -0.643 1.00 0.00 O ATOM 416 CB ALA A 29 6.477 0.484 2.160 1.00 0.00 C ATOM 0 H ALA A 29 4.945 -0.008 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 29 5.147 2.176 1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.233 1.091 2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.849 -0.000 2.908 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.966 -0.276 1.550 1.00 0.00 H new ATOM 422 N TRP A 30 6.495 3.335 0.109 1.00 0.00 N ATOM 423 CA TRP A 30 7.293 3.992 -0.967 1.00 0.00 C ATOM 424 C TRP A 30 8.778 3.979 -0.615 1.00 0.00 C ATOM 425 O TRP A 30 9.161 3.743 0.514 1.00 0.00 O ATOM 426 CB TRP A 30 6.759 5.427 -1.071 1.00 0.00 C ATOM 427 CG TRP A 30 6.861 6.112 0.250 1.00 0.00 C ATOM 428 CD1 TRP A 30 7.989 6.220 0.981 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.818 6.798 1.004 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.708 6.910 2.138 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.384 7.291 2.202 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.449 7.035 0.772 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.623 7.994 3.136 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.682 7.742 1.710 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.267 8.221 2.889 1.00 0.00 C ATOM 0 H TRP A 30 6.017 3.967 0.751 1.00 0.00 H new ATOM 0 HA TRP A 30 7.196 3.469 -1.918 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.325 5.980 -1.820 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.721 5.413 -1.402 1.00 0.00 H new ATOM 0 HD1 TRP A 30 8.956 5.828 0.703 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.397 7.115 2.862 1.00 0.00 H new ATOM 0 HE3 TRP A 30 3.987 6.670 -0.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.079 8.360 4.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.633 7.918 1.522 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.670 8.765 3.606 1.00 0.00 H new