USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 5 TYR OH : rot -33:sc= 0.701 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= 0.823 (180deg=0.511) USER MOD Single : A 10 HIS :FLIP no HE2:sc=-0.00852 F(o=-0.62,f=-0.0085) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0193 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 3.669 7.645 2.683 1.00 0.00 N ATOM 30 CA LEU A 3 3.347 6.715 3.762 1.00 0.00 C ATOM 31 C LEU A 3 3.123 5.310 3.215 1.00 0.00 C ATOM 32 O LEU A 3 2.037 4.751 3.344 1.00 0.00 O ATOM 33 CB LEU A 3 2.102 7.181 4.534 1.00 0.00 C ATOM 34 CG LEU A 3 2.271 8.452 5.379 1.00 0.00 C ATOM 35 CD1 LEU A 3 2.291 9.697 4.504 1.00 0.00 C ATOM 36 CD2 LEU A 3 1.161 8.547 6.415 1.00 0.00 C ATOM 0 HA LEU A 3 4.194 6.694 4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.297 7.348 3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.782 6.372 5.191 1.00 0.00 H new ATOM 0 HG LEU A 3 3.230 8.391 5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.412 10.580 5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.122 9.634 3.801 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.354 9.769 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.293 9.453 7.007 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.195 8.580 5.911 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.199 7.676 7.070 1.00 0.00 H new ATOM 48 N CYS A 4 4.151 4.753 2.592 1.00 0.00 N ATOM 49 CA CYS A 4 4.070 3.420 2.012 1.00 0.00 C ATOM 50 C CYS A 4 3.809 2.365 3.082 1.00 0.00 C ATOM 51 O CYS A 4 4.402 2.403 4.161 1.00 0.00 O ATOM 52 CB CYS A 4 5.362 3.078 1.278 1.00 0.00 C ATOM 53 SG CYS A 4 5.906 4.333 0.071 1.00 0.00 S ATOM 0 H CYS A 4 5.057 5.207 2.475 1.00 0.00 H new ATOM 0 HA CYS A 4 3.238 3.421 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.154 2.932 2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.229 2.128 0.760 1.00 0.00 H new ATOM 58 N TYR A 5 2.937 1.414 2.770 1.00 0.00 N ATOM 59 CA TYR A 5 2.615 0.341 3.696 1.00 0.00 C ATOM 60 C TYR A 5 2.031 -0.846 2.945 1.00 0.00 C ATOM 61 O TYR A 5 1.633 -0.725 1.786 1.00 0.00 O ATOM 62 CB TYR A 5 1.668 0.818 4.816 1.00 0.00 C ATOM 63 CG TYR A 5 0.293 1.289 4.372 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.652 0.399 3.871 1.00 0.00 C ATOM 65 CD2 TYR A 5 -0.065 2.627 4.480 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.910 0.829 3.493 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.320 3.065 4.100 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.238 2.163 3.609 1.00 0.00 C ATOM 69 OH TYR A 5 -3.492 2.592 3.239 1.00 0.00 O ATOM 0 H TYR A 5 2.440 1.366 1.880 1.00 0.00 H new ATOM 0 HA TYR A 5 3.540 0.023 4.178 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.538 0.002 5.527 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.154 1.633 5.352 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.398 -0.646 3.776 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.650 3.338 4.868 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.632 0.124 3.109 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.579 4.110 4.188 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.815 2.051 2.489 1.00 0.00 H new ATOM 79 N CYS A 6 2.014 -1.998 3.597 1.00 0.00 N ATOM 80 CA CYS A 6 1.505 -3.208 2.978 1.00 0.00 C ATOM 81 C CYS A 6 0.017 -3.409 3.260 1.00 0.00 C ATOM 82 O CYS A 6 -0.381 -3.763 4.380 1.00 0.00 O ATOM 83 CB CYS A 6 2.305 -4.417 3.459 1.00 0.00 C ATOM 84 SG CYS A 6 4.088 -4.302 3.105 1.00 0.00 S ATOM 0 H CYS A 6 2.347 -2.119 4.554 1.00 0.00 H new ATOM 0 HA CYS A 6 1.621 -3.104 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.163 -4.531 4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.907 -5.316 2.988 1.00 0.00 H new ATOM 89 N GLY A 7 -0.790 -3.206 2.228 1.00 0.00 N ATOM 90 CA GLY A 7 -2.219 -3.388 2.334 1.00 0.00 C ATOM 91 C GLY A 7 -2.577 -4.857 2.401 1.00 0.00 C ATOM 92 O GLY A 7 -1.878 -5.697 1.828 1.00 0.00 O ATOM 0 H GLY A 7 -0.470 -2.913 1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.589 -2.879 3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.712 -2.929 1.477 1.00 0.00 H new ATOM 96 N LYS A 8 -3.647 -5.176 3.109 1.00 0.00 N ATOM 97 CA LYS A 8 -4.077 -6.559 3.251 1.00 0.00 C ATOM 98 C LYS A 8 -4.923 -6.977 2.056 1.00 0.00 C ATOM 99 O LYS A 8 -6.058 -6.525 1.902 1.00 0.00 O ATOM 100 CB LYS A 8 -4.867 -6.734 4.551 1.00 0.00 C ATOM 101 CG LYS A 8 -4.144 -6.187 5.774 1.00 0.00 C ATOM 102 CD LYS A 8 -2.797 -6.863 5.975 1.00 0.00 C ATOM 103 CE LYS A 8 -1.980 -6.171 7.055 1.00 0.00 C ATOM 104 NZ LYS A 8 -1.626 -4.772 6.680 1.00 0.00 N ATOM 0 H LYS A 8 -4.234 -4.498 3.594 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.194 -7.198 3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.830 -6.233 4.453 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.073 -7.794 4.703 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.000 -5.112 5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.762 -6.335 6.660 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.950 -7.907 6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.242 -6.856 5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.544 -6.164 7.988 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.068 -6.739 7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.884 -4.419 7.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.279 -4.753 5.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.468 -4.167 6.761 1.00 0.00 H new ATOM 118 N GLY A 9 -4.362 -7.831 1.208 1.00 0.00 N ATOM 119 CA GLY A 9 -5.071 -8.292 0.028 1.00 0.00 C ATOM 120 C GLY A 9 -5.115 -7.251 -1.079 1.00 0.00 C ATOM 121 O GLY A 9 -4.919 -7.574 -2.248 1.00 0.00 O ATOM 0 H GLY A 9 -3.423 -8.215 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.591 -9.195 -0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.090 -8.564 0.305 1.00 0.00 H new ATOM 125 N HIS A 10 -5.378 -6.005 -0.708 1.00 0.00 N ATOM 126 CA HIS A 10 -5.455 -4.909 -1.664 1.00 0.00 C ATOM 127 C HIS A 10 -5.476 -3.568 -0.939 1.00 0.00 C ATOM 128 O HIS A 10 -6.084 -3.440 0.123 1.00 0.00 O ATOM 129 CB HIS A 10 -6.693 -5.044 -2.577 1.00 0.00 C ATOM 130 CG HIS A 10 -8.019 -5.145 -1.864 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.333 -5.199 -0.544 1.00 0.00 N flip ATOM 132 CD2 HIS A 10 -9.222 -5.209 -2.538 1.00 0.00 C flip ATOM 133 CE1 HIS A 10 -9.699 -5.293 -0.451 1.00 0.00 C flip ATOM 134 NE2 HIS A 10 -10.211 -5.297 -1.666 1.00 0.00 N flip ATOM 0 H HIS A 10 -5.543 -5.727 0.259 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.567 -4.955 -2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.725 -4.184 -3.246 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.568 -5.929 -3.201 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.675 -5.174 0.235 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.337 -5.190 -3.612 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.263 -5.354 0.468 1.00 0.00 H new ATOM 143 N CYS A 11 -4.805 -2.585 -1.510 1.00 0.00 N ATOM 144 CA CYS A 11 -4.743 -1.257 -0.919 1.00 0.00 C ATOM 145 C CYS A 11 -5.970 -0.438 -1.312 1.00 0.00 C ATOM 146 O CYS A 11 -6.794 -0.881 -2.121 1.00 0.00 O ATOM 147 CB CYS A 11 -3.469 -0.546 -1.367 1.00 0.00 C ATOM 148 SG CYS A 11 -1.963 -1.551 -1.178 1.00 0.00 S ATOM 0 H CYS A 11 -4.292 -2.680 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.730 -1.359 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.573 -0.258 -2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.356 0.373 -0.793 1.00 0.00 H new ATOM 153 N LYS A 12 -6.089 0.751 -0.741 1.00 0.00 N ATOM 154 CA LYS A 12 -7.207 1.635 -1.027 1.00 0.00 C ATOM 155 C LYS A 12 -6.990 2.381 -2.342 1.00 0.00 C ATOM 156 O LYS A 12 -5.867 2.798 -2.657 1.00 0.00 O ATOM 157 CB LYS A 12 -7.393 2.638 0.115 1.00 0.00 C ATOM 158 CG LYS A 12 -8.532 3.620 -0.110 1.00 0.00 C ATOM 159 CD LYS A 12 -8.574 4.688 0.970 1.00 0.00 C ATOM 160 CE LYS A 12 -9.663 5.711 0.695 1.00 0.00 C ATOM 161 NZ LYS A 12 -9.686 6.788 1.721 1.00 0.00 N ATOM 0 H LYS A 12 -5.418 1.128 -0.071 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.106 1.026 -1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.575 2.091 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.466 3.196 0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.418 4.093 -1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.479 3.081 -0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.748 4.221 1.939 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.608 5.189 1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.507 6.151 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.632 5.212 0.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.443 7.465 1.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.861 6.371 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.771 7.282 1.727 1.00 0.00 H new ATOM 175 N ARG A 13 -8.069 2.565 -3.099 1.00 0.00 N ATOM 176 CA ARG A 13 -7.997 3.283 -4.361 1.00 0.00 C ATOM 177 C ARG A 13 -7.509 4.703 -4.101 1.00 0.00 C ATOM 178 O ARG A 13 -8.213 5.517 -3.503 1.00 0.00 O ATOM 179 CB ARG A 13 -9.364 3.305 -5.054 1.00 0.00 C ATOM 180 CG ARG A 13 -9.353 3.997 -6.411 1.00 0.00 C ATOM 181 CD ARG A 13 -8.398 3.319 -7.383 1.00 0.00 C ATOM 182 NE ARG A 13 -8.797 1.941 -7.681 1.00 0.00 N ATOM 183 CZ ARG A 13 -8.094 1.112 -8.456 1.00 0.00 C ATOM 184 NH1 ARG A 13 -6.944 1.510 -8.994 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.541 -0.120 -8.691 1.00 0.00 N ATOM 0 H ARG A 13 -9.000 2.226 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.297 2.773 -5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.713 2.280 -5.182 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.082 3.808 -4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.360 3.994 -6.829 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.063 5.040 -6.285 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.358 3.892 -8.309 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.392 3.321 -6.963 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.664 1.594 -7.272 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.596 2.452 -8.815 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.410 0.873 -9.586 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.421 -0.431 -8.279 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.004 -0.753 -9.283 1.00 0.00 H new ATOM 199 N GLY A 14 -6.285 4.968 -4.520 1.00 0.00 N ATOM 200 CA GLY A 14 -5.681 6.261 -4.303 1.00 0.00 C ATOM 201 C GLY A 14 -4.212 6.105 -3.988 1.00 0.00 C ATOM 202 O GLY A 14 -3.406 7.000 -4.240 1.00 0.00 O ATOM 0 H GLY A 14 -5.692 4.300 -5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.806 6.882 -5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.184 6.772 -3.482 1.00 0.00 H new ATOM 206 N GLU A 15 -3.870 4.947 -3.435 1.00 0.00 N ATOM 207 CA GLU A 15 -2.494 4.644 -3.083 1.00 0.00 C ATOM 208 C GLU A 15 -1.710 4.235 -4.323 1.00 0.00 C ATOM 209 O GLU A 15 -2.213 3.492 -5.168 1.00 0.00 O ATOM 210 CB GLU A 15 -2.439 3.508 -2.066 1.00 0.00 C ATOM 211 CG GLU A 15 -3.249 3.748 -0.809 1.00 0.00 C ATOM 212 CD GLU A 15 -3.104 2.609 0.171 1.00 0.00 C ATOM 213 OE1 GLU A 15 -1.955 2.243 0.483 1.00 0.00 O ATOM 214 OE2 GLU A 15 -4.137 2.077 0.630 1.00 0.00 O ATOM 0 H GLU A 15 -4.533 4.201 -3.221 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.052 5.541 -2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.794 2.594 -2.542 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.399 3.339 -1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.926 4.677 -0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.300 3.872 -1.071 1.00 0.00 H new ATOM 221 N ARG A 16 -0.477 4.705 -4.426 1.00 0.00 N ATOM 222 CA ARG A 16 0.363 4.361 -5.557 1.00 0.00 C ATOM 223 C ARG A 16 1.016 3.008 -5.305 1.00 0.00 C ATOM 224 O ARG A 16 2.020 2.917 -4.598 1.00 0.00 O ATOM 225 CB ARG A 16 1.431 5.437 -5.788 1.00 0.00 C ATOM 226 CG ARG A 16 2.301 5.196 -7.016 1.00 0.00 C ATOM 227 CD ARG A 16 1.478 5.207 -8.299 1.00 0.00 C ATOM 228 NE ARG A 16 2.318 5.142 -9.502 1.00 0.00 N ATOM 229 CZ ARG A 16 3.008 4.064 -9.893 1.00 0.00 C ATOM 230 NH1 ARG A 16 2.928 2.926 -9.212 1.00 0.00 N ATOM 231 NH2 ARG A 16 3.770 4.124 -10.982 1.00 0.00 N ATOM 0 H ARG A 16 -0.039 5.323 -3.743 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.253 4.304 -6.454 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.940 6.405 -5.888 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.071 5.493 -4.908 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.073 5.964 -7.072 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.811 4.238 -6.919 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.790 4.362 -8.293 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.871 6.112 -8.331 1.00 0.00 H new ATOM 0 HE ARG A 16 2.380 5.979 -10.081 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.337 2.868 -8.383 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.458 2.110 -9.518 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.827 4.990 -11.517 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.297 3.304 -11.282 1.00 0.00 H new ATOM 245 N VAL A 17 0.427 1.964 -5.869 1.00 0.00 N ATOM 246 CA VAL A 17 0.938 0.610 -5.700 1.00 0.00 C ATOM 247 C VAL A 17 2.353 0.503 -6.253 1.00 0.00 C ATOM 248 O VAL A 17 2.607 0.881 -7.398 1.00 0.00 O ATOM 249 CB VAL A 17 0.036 -0.422 -6.414 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.505 -1.842 -6.128 1.00 0.00 C ATOM 251 CG2 VAL A 17 -1.420 -0.243 -6.004 1.00 0.00 C ATOM 0 H VAL A 17 -0.409 2.028 -6.450 1.00 0.00 H new ATOM 0 HA VAL A 17 0.944 0.393 -4.632 1.00 0.00 H new ATOM 0 HB VAL A 17 0.111 -0.250 -7.488 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.145 -2.550 -6.641 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.528 -1.966 -6.483 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.469 -2.028 -5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.036 -0.980 -6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.514 -0.380 -4.927 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.753 0.760 -6.273 1.00 0.00 H new ATOM 261 N ARG A 18 3.267 -0.006 -5.443 1.00 0.00 N ATOM 262 CA ARG A 18 4.649 -0.162 -5.869 1.00 0.00 C ATOM 263 C ARG A 18 4.874 -1.580 -6.374 1.00 0.00 C ATOM 264 O ARG A 18 5.569 -1.799 -7.364 1.00 0.00 O ATOM 265 CB ARG A 18 5.620 0.149 -4.725 1.00 0.00 C ATOM 266 CG ARG A 18 7.069 0.237 -5.181 1.00 0.00 C ATOM 267 CD ARG A 18 8.034 0.363 -4.011 1.00 0.00 C ATOM 268 NE ARG A 18 7.776 1.549 -3.191 1.00 0.00 N ATOM 269 CZ ARG A 18 8.560 1.940 -2.183 1.00 0.00 C ATOM 270 NH1 ARG A 18 9.676 1.272 -1.906 1.00 0.00 N ATOM 271 NH2 ARG A 18 8.230 2.998 -1.455 1.00 0.00 N ATOM 0 H ARG A 18 3.078 -0.317 -4.490 1.00 0.00 H new ATOM 0 HA ARG A 18 4.841 0.546 -6.675 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.334 1.092 -4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.532 -0.623 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.320 -0.650 -5.762 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.188 1.095 -5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.961 -0.528 -3.387 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.055 0.404 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 18 6.950 2.109 -3.402 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.935 0.459 -2.464 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.273 1.573 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.376 3.515 -1.664 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.830 3.295 -0.686 1.00 0.00 H new ATOM 285 N GLY A 19 4.271 -2.536 -5.682 1.00 0.00 N ATOM 286 CA GLY A 19 4.397 -3.926 -6.059 1.00 0.00 C ATOM 287 C GLY A 19 3.857 -4.844 -4.985 1.00 0.00 C ATOM 288 O GLY A 19 3.000 -4.446 -4.197 1.00 0.00 O ATOM 0 H GLY A 19 3.692 -2.370 -4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.861 -4.101 -6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.445 -4.160 -6.245 1.00 0.00 H new ATOM 292 N THR A 20 4.362 -6.063 -4.936 1.00 0.00 N ATOM 293 CA THR A 20 3.924 -7.025 -3.941 1.00 0.00 C ATOM 294 C THR A 20 4.754 -6.913 -2.670 1.00 0.00 C ATOM 295 O THR A 20 5.968 -6.727 -2.727 1.00 0.00 O ATOM 296 CB THR A 20 4.016 -8.459 -4.485 1.00 0.00 C ATOM 297 OG1 THR A 20 5.271 -8.641 -5.156 1.00 0.00 O ATOM 298 CG2 THR A 20 2.872 -8.753 -5.443 1.00 0.00 C ATOM 0 H THR A 20 5.077 -6.411 -5.575 1.00 0.00 H new ATOM 0 HA THR A 20 2.884 -6.799 -3.706 1.00 0.00 H new ATOM 0 HB THR A 20 3.945 -9.151 -3.646 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.328 -9.557 -5.500 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.961 -9.774 -5.813 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.922 -8.638 -4.921 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.912 -8.058 -6.282 1.00 0.00 H new ATOM 306 N CYS A 21 4.093 -7.030 -1.531 1.00 0.00 N ATOM 307 CA CYS A 21 4.772 -6.949 -0.245 1.00 0.00 C ATOM 308 C CYS A 21 5.142 -8.346 0.238 1.00 0.00 C ATOM 309 O CYS A 21 6.243 -8.580 0.731 1.00 0.00 O ATOM 310 CB CYS A 21 3.881 -6.240 0.780 1.00 0.00 C ATOM 311 SG CYS A 21 4.573 -6.164 2.465 1.00 0.00 S ATOM 0 H CYS A 21 3.086 -7.182 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 21 5.688 -6.369 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.689 -5.224 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.919 -6.750 0.819 1.00 0.00 H new ATOM 316 N GLY A 22 4.211 -9.277 0.077 1.00 0.00 N ATOM 317 CA GLY A 22 4.446 -10.643 0.485 1.00 0.00 C ATOM 318 C GLY A 22 3.200 -11.480 0.332 1.00 0.00 C ATOM 319 O GLY A 22 2.344 -11.169 -0.503 1.00 0.00 O ATOM 0 H GLY A 22 3.292 -9.106 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.250 -11.071 -0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.776 -10.663 1.524 1.00 0.00 H new ATOM 323 N ILE A 23 3.077 -12.524 1.144 1.00 0.00 N ATOM 324 CA ILE A 23 1.910 -13.392 1.093 1.00 0.00 C ATOM 325 C ILE A 23 0.641 -12.588 1.347 1.00 0.00 C ATOM 326 O ILE A 23 0.469 -12.012 2.416 1.00 0.00 O ATOM 327 CB ILE A 23 2.011 -14.556 2.106 1.00 0.00 C ATOM 328 CG1 ILE A 23 2.395 -14.039 3.500 1.00 0.00 C ATOM 329 CG2 ILE A 23 3.018 -15.589 1.619 1.00 0.00 C ATOM 330 CD1 ILE A 23 2.413 -15.114 4.567 1.00 0.00 C ATOM 0 H ILE A 23 3.771 -12.788 1.844 1.00 0.00 H new ATOM 0 HA ILE A 23 1.870 -13.825 0.094 1.00 0.00 H new ATOM 0 HB ILE A 23 1.033 -15.031 2.184 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.380 -13.576 3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.692 -13.260 3.795 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.081 -16.404 2.340 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.698 -15.982 0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.997 -15.121 1.514 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.693 -14.673 5.524 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.422 -15.561 4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.137 -15.883 4.297 1.00 0.00 H new ATOM 342 N ARG A 24 -0.217 -12.540 0.325 1.00 0.00 N ATOM 343 CA ARG A 24 -1.486 -11.795 0.344 1.00 0.00 C ATOM 344 C ARG A 24 -1.300 -10.348 0.820 1.00 0.00 C ATOM 345 O ARG A 24 -2.219 -9.740 1.379 1.00 0.00 O ATOM 346 CB ARG A 24 -2.567 -12.521 1.176 1.00 0.00 C ATOM 347 CG ARG A 24 -2.343 -12.515 2.683 1.00 0.00 C ATOM 348 CD ARG A 24 -3.451 -13.253 3.416 1.00 0.00 C ATOM 349 NE ARG A 24 -4.760 -12.630 3.208 1.00 0.00 N ATOM 350 CZ ARG A 24 -5.897 -13.093 3.730 1.00 0.00 C ATOM 351 NH1 ARG A 24 -5.886 -14.183 4.492 1.00 0.00 N ATOM 352 NH2 ARG A 24 -7.046 -12.464 3.492 1.00 0.00 N ATOM 0 H ARG A 24 -0.050 -13.025 -0.556 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.836 -11.754 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.533 -12.061 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.628 -13.556 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.383 -12.979 2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.292 -11.486 3.040 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.484 -14.288 3.075 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.227 -13.276 4.482 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.805 -11.791 2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.007 -14.666 4.678 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.756 -14.536 4.890 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.058 -11.627 2.910 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.914 -12.819 3.892 1.00 0.00 H new ATOM 366 N PHE A 25 -0.117 -9.789 0.571 1.00 0.00 N ATOM 367 CA PHE A 25 0.177 -8.412 0.954 1.00 0.00 C ATOM 368 C PHE A 25 0.582 -7.597 -0.265 1.00 0.00 C ATOM 369 O PHE A 25 1.353 -8.058 -1.111 1.00 0.00 O ATOM 370 CB PHE A 25 1.299 -8.332 1.991 1.00 0.00 C ATOM 371 CG PHE A 25 0.877 -8.560 3.422 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.144 -9.439 3.742 1.00 0.00 C ATOM 373 CD2 PHE A 25 1.518 -7.887 4.449 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.518 -9.643 5.056 1.00 0.00 C ATOM 375 CE2 PHE A 25 1.149 -8.087 5.766 1.00 0.00 C ATOM 376 CZ PHE A 25 0.130 -8.967 6.069 1.00 0.00 C ATOM 0 H PHE A 25 0.653 -10.270 0.106 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.734 -8.006 1.394 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.061 -9.067 1.734 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.766 -7.350 1.920 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.655 -9.972 2.954 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.316 -7.197 4.218 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.317 -10.331 5.290 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.657 -7.555 6.557 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.160 -9.126 7.097 1.00 0.00 H new ATOM 386 N LEU A 26 0.074 -6.384 -0.334 1.00 0.00 N ATOM 387 CA LEU A 26 0.377 -5.486 -1.438 1.00 0.00 C ATOM 388 C LEU A 26 1.092 -4.248 -0.910 1.00 0.00 C ATOM 389 O LEU A 26 0.662 -3.655 0.071 1.00 0.00 O ATOM 390 CB LEU A 26 -0.918 -5.091 -2.156 1.00 0.00 C ATOM 391 CG LEU A 26 -0.740 -4.415 -3.517 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.089 -5.370 -4.506 1.00 0.00 C ATOM 393 CD2 LEU A 26 -2.081 -3.933 -4.047 1.00 0.00 C ATOM 0 H LEU A 26 -0.556 -5.992 0.366 1.00 0.00 H new ATOM 0 HA LEU A 26 1.030 -5.992 -2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.525 -5.986 -2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.481 -4.420 -1.508 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.086 -3.552 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.030 -4.872 -5.468 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.889 -5.672 -4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.718 -6.251 -4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.939 -3.454 -5.016 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.755 -4.782 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.512 -3.216 -3.348 1.00 0.00 H new ATOM 405 N TYR A 27 2.185 -3.863 -1.549 1.00 0.00 N ATOM 406 CA TYR A 27 2.936 -2.693 -1.113 1.00 0.00 C ATOM 407 C TYR A 27 2.466 -1.467 -1.885 1.00 0.00 C ATOM 408 O TYR A 27 2.525 -1.441 -3.117 1.00 0.00 O ATOM 409 CB TYR A 27 4.432 -2.922 -1.325 1.00 0.00 C ATOM 410 CG TYR A 27 5.316 -1.967 -0.558 1.00 0.00 C ATOM 411 CD1 TYR A 27 4.993 -1.570 0.735 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.479 -1.468 -1.125 1.00 0.00 C ATOM 413 CE1 TYR A 27 5.805 -0.700 1.437 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.295 -0.600 -0.429 1.00 0.00 C ATOM 415 CZ TYR A 27 6.956 -0.219 0.849 1.00 0.00 C ATOM 416 OH TYR A 27 7.770 0.648 1.539 1.00 0.00 O ATOM 0 H TYR A 27 2.571 -4.338 -2.365 1.00 0.00 H new ATOM 0 HA TYR A 27 2.762 -2.527 -0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.678 -3.943 -1.032 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.655 -2.833 -2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.093 -1.948 1.198 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.750 -1.764 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.540 -0.399 2.440 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.197 -0.221 -0.886 1.00 0.00 H new ATOM 0 HH TYR A 27 8.539 0.889 0.981 1.00 0.00 H new ATOM 426 N CYS A 28 1.982 -0.465 -1.169 1.00 0.00 N ATOM 427 CA CYS A 28 1.473 0.737 -1.809 1.00 0.00 C ATOM 428 C CYS A 28 1.930 1.995 -1.088 1.00 0.00 C ATOM 429 O CYS A 28 2.220 1.971 0.106 1.00 0.00 O ATOM 430 CB CYS A 28 -0.054 0.695 -1.847 1.00 0.00 C ATOM 431 SG CYS A 28 -0.733 -0.812 -2.610 1.00 0.00 S ATOM 0 H CYS A 28 1.931 -0.460 -0.150 1.00 0.00 H new ATOM 0 HA CYS A 28 1.871 0.768 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.435 0.778 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.418 1.564 -2.396 1.00 0.00 H new ATOM 436 N CYS A 29 1.989 3.090 -1.831 1.00 0.00 N ATOM 437 CA CYS A 29 2.397 4.375 -1.289 1.00 0.00 C ATOM 438 C CYS A 29 1.302 5.405 -1.539 1.00 0.00 C ATOM 439 O CYS A 29 1.263 6.037 -2.595 1.00 0.00 O ATOM 440 CB CYS A 29 3.702 4.836 -1.939 1.00 0.00 C ATOM 441 SG CYS A 29 5.109 3.705 -1.687 1.00 0.00 S ATOM 0 H CYS A 29 1.756 3.112 -2.824 1.00 0.00 H new ATOM 0 HA CYS A 29 2.560 4.271 -0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.537 4.958 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.964 5.817 -1.543 1.00 0.00 H new ATOM 446 N PRO A 30 0.375 5.570 -0.587 1.00 0.00 N ATOM 447 CA PRO A 30 -0.733 6.513 -0.725 1.00 0.00 C ATOM 448 C PRO A 30 -0.266 7.960 -0.798 1.00 0.00 C ATOM 449 O PRO A 30 0.637 8.376 -0.071 1.00 0.00 O ATOM 450 CB PRO A 30 -1.578 6.281 0.525 1.00 0.00 C ATOM 451 CG PRO A 30 -0.659 5.635 1.504 1.00 0.00 C ATOM 452 CD PRO A 30 0.319 4.836 0.689 1.00 0.00 C ATOM 0 HA PRO A 30 -1.281 6.349 -1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.971 7.220 0.914 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.434 5.642 0.308 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.145 6.382 2.108 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.210 4.993 2.192 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.297 4.787 1.168 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.019 3.809 0.548 1.00 0.00 H new