USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 167 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 -109:sc= 0.0189! USER MOD Single : A 12 THR OG1 : rot 14:sc= 0.257 USER MOD Single : A 13 SER OG : rot -41:sc= 0.0285 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.00049) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.359 2.892 -4.758 1.00 0.00 N ATOM 19 CA CYS A 2 -7.180 3.175 -3.946 1.00 0.00 C ATOM 20 C CYS A 2 -7.338 2.638 -2.533 1.00 0.00 C ATOM 21 O CYS A 2 -8.026 3.207 -1.687 1.00 0.00 O ATOM 22 CB CYS A 2 -6.866 4.684 -3.962 1.00 0.00 C ATOM 23 SG CYS A 2 -7.107 5.596 -2.387 1.00 0.00 S ATOM 0 HA CYS A 2 -6.327 2.655 -4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.829 4.812 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.488 5.152 -4.725 1.00 0.00 H new ATOM 28 N ARG A 3 -6.685 1.516 -2.305 1.00 0.00 N ATOM 29 CA ARG A 3 -6.710 0.861 -1.020 1.00 0.00 C ATOM 30 C ARG A 3 -5.803 1.582 -0.044 1.00 0.00 C ATOM 31 O ARG A 3 -4.577 1.494 -0.123 1.00 0.00 O ATOM 32 CB ARG A 3 -6.279 -0.598 -1.173 1.00 0.00 C ATOM 33 CG ARG A 3 -7.429 -1.580 -1.389 1.00 0.00 C ATOM 34 CD ARG A 3 -8.775 -0.985 -1.003 1.00 0.00 C ATOM 35 NE ARG A 3 -9.872 -1.927 -1.211 1.00 0.00 N ATOM 36 CZ ARG A 3 -11.025 -1.872 -0.554 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.240 -0.916 0.338 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.967 -2.775 -0.791 1.00 0.00 N ATOM 0 H ARG A 3 -6.123 1.036 -3.008 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.727 0.888 -0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.591 -0.674 -2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.727 -0.896 -0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.454 -1.882 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.250 -2.481 -0.802 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.751 -0.683 0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.955 -0.084 -1.590 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.745 -2.669 -1.900 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.519 -0.219 0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.127 -0.877 0.840 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.806 -3.512 -1.478 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.852 -2.733 -0.286 1.00 0.00 H new ATOM 52 N TYR A 4 -6.426 2.294 0.875 1.00 0.00 N ATOM 53 CA TYR A 4 -5.700 3.042 1.883 1.00 0.00 C ATOM 54 C TYR A 4 -4.844 2.099 2.720 1.00 0.00 C ATOM 55 O TYR A 4 -4.497 1.002 2.283 1.00 0.00 O ATOM 56 CB TYR A 4 -6.678 3.797 2.787 1.00 0.00 C ATOM 57 CG TYR A 4 -6.173 5.151 3.232 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.482 5.978 2.357 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.392 5.602 4.528 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.020 7.217 2.759 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.935 6.840 4.939 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.250 7.643 4.051 1.00 0.00 C ATOM 63 OH TYR A 4 -4.794 8.877 4.456 1.00 0.00 O ATOM 0 H TYR A 4 -7.441 2.370 0.944 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.051 3.762 1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.622 3.927 2.258 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.888 3.190 3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.302 5.648 1.345 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.928 4.975 5.225 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.482 7.848 2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.113 7.177 5.950 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.039 9.025 5.393 1.00 0.00 H new ATOM 73 N LEU A 5 -4.516 2.533 3.925 1.00 0.00 N ATOM 74 CA LEU A 5 -3.707 1.728 4.840 1.00 0.00 C ATOM 75 C LEU A 5 -4.422 0.430 5.215 1.00 0.00 C ATOM 76 O LEU A 5 -5.545 0.453 5.719 1.00 0.00 O ATOM 77 CB LEU A 5 -3.388 2.527 6.106 1.00 0.00 C ATOM 78 CG LEU A 5 -1.919 2.506 6.531 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.788 2.836 8.010 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.298 1.152 6.229 1.00 0.00 C ATOM 0 H LEU A 5 -4.796 3.440 4.298 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.778 1.473 4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.691 3.562 5.950 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.993 2.138 6.925 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.383 3.265 5.961 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.736 2.817 8.295 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.197 3.829 8.199 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.337 2.100 8.597 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.253 1.154 6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.835 0.376 6.774 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.360 0.954 5.159 1.00 0.00 H new ATOM 92 N PHE A 6 -3.759 -0.700 4.969 1.00 0.00 N ATOM 93 CA PHE A 6 -4.320 -2.011 5.284 1.00 0.00 C ATOM 94 C PHE A 6 -5.441 -2.385 4.319 1.00 0.00 C ATOM 95 O PHE A 6 -6.376 -3.096 4.686 1.00 0.00 O ATOM 96 CB PHE A 6 -4.833 -2.046 6.725 1.00 0.00 C ATOM 97 CG PHE A 6 -3.761 -1.801 7.749 1.00 0.00 C ATOM 98 CD1 PHE A 6 -2.656 -2.635 7.828 1.00 0.00 C ATOM 99 CD2 PHE A 6 -3.858 -0.739 8.635 1.00 0.00 C ATOM 100 CE1 PHE A 6 -1.669 -2.413 8.769 1.00 0.00 C ATOM 101 CE2 PHE A 6 -2.874 -0.512 9.578 1.00 0.00 C ATOM 102 CZ PHE A 6 -1.778 -1.350 9.645 1.00 0.00 C ATOM 0 H PHE A 6 -2.829 -0.732 4.551 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.521 -2.744 5.175 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.615 -1.296 6.842 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.292 -3.016 6.916 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.566 -3.468 7.146 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.713 -0.081 8.587 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.813 -3.070 8.820 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.962 0.319 10.262 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.007 -1.175 10.381 1.00 0.00 H new ATOM 112 N GLY A 7 -5.338 -1.912 3.081 1.00 0.00 N ATOM 113 CA GLY A 7 -6.347 -2.219 2.085 1.00 0.00 C ATOM 114 C GLY A 7 -5.888 -3.294 1.116 1.00 0.00 C ATOM 115 O GLY A 7 -4.878 -3.130 0.435 1.00 0.00 O ATOM 0 H GLY A 7 -4.574 -1.322 2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.259 -2.547 2.583 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.595 -1.314 1.530 1.00 0.00 H new ATOM 119 N GLY A 8 -6.630 -4.394 1.049 1.00 0.00 N ATOM 120 CA GLY A 8 -6.268 -5.474 0.148 1.00 0.00 C ATOM 121 C GLY A 8 -5.821 -4.964 -1.208 1.00 0.00 C ATOM 122 O GLY A 8 -6.532 -4.191 -1.851 1.00 0.00 O ATOM 0 H GLY A 8 -7.473 -4.558 1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.467 -6.064 0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.122 -6.140 0.020 1.00 0.00 H new ATOM 126 N CYS A 9 -4.637 -5.389 -1.645 1.00 0.00 N ATOM 127 CA CYS A 9 -4.107 -4.954 -2.935 1.00 0.00 C ATOM 128 C CYS A 9 -3.373 -6.082 -3.651 1.00 0.00 C ATOM 129 O CYS A 9 -2.522 -6.755 -3.067 1.00 0.00 O ATOM 130 CB CYS A 9 -3.157 -3.769 -2.747 1.00 0.00 C ATOM 131 SG CYS A 9 -1.828 -4.062 -1.532 1.00 0.00 S ATOM 0 H CYS A 9 -4.031 -6.028 -1.130 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.955 -4.652 -3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.707 -3.522 -3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.736 -2.900 -2.434 1.00 0.00 H new ATOM 136 N LYS A 10 -3.692 -6.268 -4.929 1.00 0.00 N ATOM 137 CA LYS A 10 -3.046 -7.296 -5.737 1.00 0.00 C ATOM 138 C LYS A 10 -1.686 -6.805 -6.212 1.00 0.00 C ATOM 139 O LYS A 10 -0.821 -7.592 -6.592 1.00 0.00 O ATOM 140 CB LYS A 10 -3.918 -7.669 -6.935 1.00 0.00 C ATOM 141 CG LYS A 10 -4.950 -8.743 -6.633 1.00 0.00 C ATOM 142 CD LYS A 10 -4.336 -9.910 -5.873 1.00 0.00 C ATOM 143 CE LYS A 10 -5.285 -11.095 -5.813 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.691 -11.411 -4.416 1.00 0.00 N ATOM 0 H LYS A 10 -4.394 -5.720 -5.426 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.910 -8.185 -5.122 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.431 -6.776 -7.291 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.276 -8.013 -7.746 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.763 -8.313 -6.047 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.385 -9.103 -7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.406 -10.211 -6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.082 -9.594 -4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.172 -10.880 -6.409 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.805 -11.967 -6.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.338 -12.225 -4.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.847 -11.641 -3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.171 -10.588 -4.000 1.00 0.00 H new ATOM 158 N THR A 11 -1.511 -5.492 -6.173 1.00 0.00 N ATOM 159 CA THR A 11 -0.260 -4.864 -6.580 1.00 0.00 C ATOM 160 C THR A 11 -0.097 -3.524 -5.886 1.00 0.00 C ATOM 161 O THR A 11 -0.923 -3.135 -5.059 1.00 0.00 O ATOM 162 CB THR A 11 -0.208 -4.661 -8.099 1.00 0.00 C ATOM 163 OG1 THR A 11 0.096 -3.315 -8.424 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.499 -5.008 -8.798 1.00 0.00 C ATOM 0 H THR A 11 -2.226 -4.835 -5.861 1.00 0.00 H new ATOM 0 HA THR A 11 0.555 -5.528 -6.291 1.00 0.00 H new ATOM 0 HB THR A 11 0.572 -5.339 -8.443 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.700 -2.881 -8.797 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.389 -4.840 -9.869 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.740 -6.056 -8.618 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.302 -4.379 -8.413 1.00 0.00 H new ATOM 172 N THR A 12 0.962 -2.819 -6.242 1.00 0.00 N ATOM 173 CA THR A 12 1.227 -1.510 -5.668 1.00 0.00 C ATOM 174 C THR A 12 0.294 -0.470 -6.279 1.00 0.00 C ATOM 175 O THR A 12 -0.045 0.528 -5.643 1.00 0.00 O ATOM 176 CB THR A 12 2.685 -1.112 -5.897 1.00 0.00 C ATOM 177 OG1 THR A 12 3.527 -1.720 -4.934 1.00 0.00 O ATOM 178 CG2 THR A 12 2.910 0.379 -5.828 1.00 0.00 C ATOM 0 H THR A 12 1.653 -3.130 -6.925 1.00 0.00 H new ATOM 0 HA THR A 12 1.046 -1.558 -4.594 1.00 0.00 H new ATOM 0 HB THR A 12 2.927 -1.455 -6.903 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.035 -2.430 -4.471 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.964 0.596 -5.999 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.309 0.873 -6.592 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.619 0.746 -4.844 1.00 0.00 H new ATOM 186 N SER A 13 -0.117 -0.715 -7.519 1.00 0.00 N ATOM 187 CA SER A 13 -1.009 0.191 -8.222 1.00 0.00 C ATOM 188 C SER A 13 -2.447 0.022 -7.749 1.00 0.00 C ATOM 189 O SER A 13 -3.329 0.801 -8.112 1.00 0.00 O ATOM 190 CB SER A 13 -0.924 -0.039 -9.732 1.00 0.00 C ATOM 191 OG SER A 13 -1.386 1.094 -10.445 1.00 0.00 O ATOM 0 H SER A 13 0.156 -1.537 -8.057 1.00 0.00 H new ATOM 0 HA SER A 13 -0.693 1.210 -8.000 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.107 -0.254 -10.013 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.518 -0.912 -10.005 1.00 0.00 H new ATOM 0 HG SER A 13 -2.181 1.457 -10.002 1.00 0.00 H new ATOM 197 N ASP A 14 -2.678 -1.004 -6.938 1.00 0.00 N ATOM 198 CA ASP A 14 -4.010 -1.282 -6.415 1.00 0.00 C ATOM 199 C ASP A 14 -4.253 -0.539 -5.106 1.00 0.00 C ATOM 200 O ASP A 14 -5.237 -0.794 -4.412 1.00 0.00 O ATOM 201 CB ASP A 14 -4.190 -2.788 -6.203 1.00 0.00 C ATOM 202 CG ASP A 14 -4.752 -3.484 -7.427 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.865 -2.826 -8.484 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.081 -4.684 -7.328 1.00 0.00 O ATOM 0 H ASP A 14 -1.959 -1.658 -6.628 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.739 -0.932 -7.146 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.229 -3.233 -5.946 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.856 -2.955 -5.356 1.00 0.00 H new ATOM 209 N CYS A 15 -3.351 0.380 -4.767 1.00 0.00 N ATOM 210 CA CYS A 15 -3.478 1.150 -3.537 1.00 0.00 C ATOM 211 C CYS A 15 -3.465 2.648 -3.808 1.00 0.00 C ATOM 212 O CYS A 15 -3.308 3.092 -4.944 1.00 0.00 O ATOM 213 CB CYS A 15 -2.348 0.801 -2.568 1.00 0.00 C ATOM 214 SG CYS A 15 -2.112 -0.986 -2.315 1.00 0.00 S ATOM 0 H CYS A 15 -2.528 0.607 -5.326 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.437 0.889 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.418 1.230 -2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.552 1.270 -1.605 1.00 0.00 H new ATOM 219 N CYS A 16 -3.643 3.409 -2.738 1.00 0.00 N ATOM 220 CA CYS A 16 -3.670 4.858 -2.806 1.00 0.00 C ATOM 221 C CYS A 16 -2.319 5.451 -3.186 1.00 0.00 C ATOM 222 O CYS A 16 -1.590 4.888 -4.001 1.00 0.00 O ATOM 223 CB CYS A 16 -4.202 5.407 -1.484 1.00 0.00 C ATOM 224 SG CYS A 16 -5.837 4.729 -1.050 1.00 0.00 S ATOM 0 H CYS A 16 -3.773 3.036 -1.798 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.344 5.160 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.494 5.176 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.268 6.493 -1.546 1.00 0.00 H new ATOM 229 N LYS A 17 -2.021 6.609 -2.632 1.00 0.00 N ATOM 230 CA LYS A 17 -0.787 7.319 -2.952 1.00 0.00 C ATOM 231 C LYS A 17 0.349 6.959 -2.013 1.00 0.00 C ATOM 232 O LYS A 17 1.324 6.318 -2.406 1.00 0.00 O ATOM 233 CB LYS A 17 -1.026 8.827 -2.892 1.00 0.00 C ATOM 234 CG LYS A 17 -1.652 9.401 -4.153 1.00 0.00 C ATOM 235 CD LYS A 17 -1.269 10.860 -4.350 1.00 0.00 C ATOM 236 CE LYS A 17 -1.447 11.662 -3.070 1.00 0.00 C ATOM 237 NZ LYS A 17 -0.659 12.924 -3.093 1.00 0.00 N ATOM 0 H LYS A 17 -2.616 7.085 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.496 7.017 -3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.673 9.049 -2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.076 9.329 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.331 8.819 -5.017 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.737 9.313 -4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.232 10.924 -4.679 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.881 11.294 -5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.503 11.895 -2.931 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.140 11.057 -2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.807 13.442 -2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.351 12.701 -3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.970 13.513 -3.892 1.00 0.00 H new ATOM 251 N HIS A 18 0.225 7.414 -0.778 1.00 0.00 N ATOM 252 CA HIS A 18 1.243 7.189 0.226 1.00 0.00 C ATOM 253 C HIS A 18 1.445 5.710 0.521 1.00 0.00 C ATOM 254 O HIS A 18 2.357 5.339 1.255 1.00 0.00 O ATOM 255 CB HIS A 18 0.874 7.919 1.513 1.00 0.00 C ATOM 256 CG HIS A 18 0.779 9.405 1.356 1.00 0.00 C ATOM 257 ND1 HIS A 18 1.668 10.284 1.941 1.00 0.00 N ATOM 258 CD2 HIS A 18 -0.109 10.169 0.677 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.330 11.522 1.629 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.256 11.480 0.861 1.00 0.00 N ATOM 0 H HIS A 18 -0.580 7.946 -0.447 1.00 0.00 H new ATOM 0 HA HIS A 18 2.180 7.579 -0.171 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.081 7.539 1.875 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.618 7.690 2.276 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.949 9.813 0.098 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.844 12.417 1.948 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.224 12.290 0.468 1.00 0.00 H new ATOM 269 N LEU A 19 0.579 4.876 -0.024 1.00 0.00 N ATOM 270 CA LEU A 19 0.656 3.443 0.221 1.00 0.00 C ATOM 271 C LEU A 19 1.366 2.680 -0.894 1.00 0.00 C ATOM 272 O LEU A 19 1.246 3.008 -2.073 1.00 0.00 O ATOM 273 CB LEU A 19 -0.746 2.883 0.400 1.00 0.00 C ATOM 274 CG LEU A 19 -1.362 3.151 1.768 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.785 3.656 1.620 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.317 1.895 2.618 1.00 0.00 C ATOM 0 H LEU A 19 -0.184 5.162 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 19 1.247 3.308 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.394 3.308 -0.366 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.718 1.806 0.232 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.781 3.925 2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.209 3.842 2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.785 4.582 1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.385 2.907 1.102 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.760 2.099 3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.877 1.101 2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.281 1.581 2.749 1.00 0.00 H new ATOM 288 N GLY A 20 2.084 1.635 -0.489 1.00 0.00 N ATOM 289 CA GLY A 20 2.794 0.785 -1.427 1.00 0.00 C ATOM 290 C GLY A 20 2.527 -0.682 -1.146 1.00 0.00 C ATOM 291 O GLY A 20 2.832 -1.176 -0.059 1.00 0.00 O ATOM 0 H GLY A 20 2.186 1.360 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.486 1.025 -2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.864 0.982 -1.363 1.00 0.00 H new ATOM 295 N CYS A 21 1.939 -1.379 -2.113 1.00 0.00 N ATOM 296 CA CYS A 21 1.619 -2.791 -1.944 1.00 0.00 C ATOM 297 C CYS A 21 2.885 -3.645 -1.919 1.00 0.00 C ATOM 298 O CYS A 21 3.625 -3.704 -2.899 1.00 0.00 O ATOM 299 CB CYS A 21 0.681 -3.264 -3.057 1.00 0.00 C ATOM 300 SG CYS A 21 -0.279 -4.760 -2.646 1.00 0.00 S ATOM 0 H CYS A 21 1.675 -0.990 -3.018 1.00 0.00 H new ATOM 0 HA CYS A 21 1.114 -2.908 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.011 -2.458 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.270 -3.459 -3.953 1.00 0.00 H new ATOM 405 N TYR A 27 -1.655 -6.460 1.938 1.00 0.00 N ATOM 406 CA TYR A 27 -2.322 -5.166 2.006 1.00 0.00 C ATOM 407 C TYR A 27 -1.389 -4.054 1.561 1.00 0.00 C ATOM 408 O TYR A 27 -0.295 -4.306 1.055 1.00 0.00 O ATOM 409 CB TYR A 27 -2.833 -4.879 3.421 1.00 0.00 C ATOM 410 CG TYR A 27 -1.779 -5.013 4.496 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.658 -4.193 4.504 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.911 -5.955 5.508 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.304 -4.310 5.490 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.954 -6.078 6.497 1.00 0.00 C ATOM 415 CZ TYR A 27 0.151 -5.253 6.484 1.00 0.00 C ATOM 416 OH TYR A 27 1.106 -5.371 7.467 1.00 0.00 O ATOM 0 HA TYR A 27 -3.176 -5.203 1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.241 -3.869 3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.654 -5.561 3.645 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.536 -3.452 3.728 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.776 -6.602 5.522 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.171 -3.666 5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.071 -6.817 7.276 1.00 0.00 H new ATOM 0 HH TYR A 27 0.847 -6.081 8.091 1.00 0.00 H new ATOM 426 N CYS A 28 -1.834 -2.824 1.751 1.00 0.00 N ATOM 427 CA CYS A 28 -1.054 -1.662 1.367 1.00 0.00 C ATOM 428 C CYS A 28 -0.374 -1.034 2.577 1.00 0.00 C ATOM 429 O CYS A 28 -1.031 -0.682 3.556 1.00 0.00 O ATOM 430 CB CYS A 28 -1.959 -0.636 0.690 1.00 0.00 C ATOM 431 SG CYS A 28 -3.072 -1.342 -0.565 1.00 0.00 S ATOM 0 H CYS A 28 -2.737 -2.604 2.172 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.280 -1.983 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.558 -0.137 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.338 0.128 0.221 1.00 0.00 H new ATOM 436 N ALA A 29 0.944 -0.888 2.502 1.00 0.00 N ATOM 437 CA ALA A 29 1.703 -0.291 3.593 1.00 0.00 C ATOM 438 C ALA A 29 2.270 1.058 3.184 1.00 0.00 C ATOM 439 O ALA A 29 2.720 1.235 2.054 1.00 0.00 O ATOM 440 CB ALA A 29 2.822 -1.212 4.038 1.00 0.00 C ATOM 0 H ALA A 29 1.507 -1.174 1.701 1.00 0.00 H new ATOM 0 HA ALA A 29 1.021 -0.142 4.430 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.375 -0.745 4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.401 -2.158 4.380 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.496 -1.396 3.201 1.00 0.00 H new ATOM 446 N TRP A 30 2.252 2.004 4.110 1.00 0.00 N ATOM 447 CA TRP A 30 2.769 3.338 3.841 1.00 0.00 C ATOM 448 C TRP A 30 4.008 3.266 2.952 1.00 0.00 C ATOM 449 O TRP A 30 4.677 2.235 2.886 1.00 0.00 O ATOM 450 CB TRP A 30 3.101 4.053 5.152 1.00 0.00 C ATOM 451 CG TRP A 30 1.883 4.456 5.926 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.652 4.257 7.257 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.726 5.125 5.412 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.422 4.762 7.603 1.00 0.00 N ATOM 455 CE2 TRP A 30 -0.165 5.301 6.487 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.358 5.596 4.148 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.401 5.925 6.335 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.869 6.215 3.998 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.735 6.376 5.088 1.00 0.00 C ATOM 0 H TRP A 30 1.886 1.874 5.053 1.00 0.00 H new ATOM 0 HA TRP A 30 2.000 3.905 3.316 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.717 3.399 5.770 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.696 4.940 4.935 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.336 3.773 7.938 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.013 4.740 8.537 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.021 5.478 3.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.072 6.048 7.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.165 6.580 3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.686 6.866 4.940 1.00 0.00 H new