USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 197 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 6 MET CE :methyl -145:sc= -0.0884 (180deg=-0.655) USER MOD Single : A 12 LYS NZ :NH3+ 126:sc= -0.226 (180deg=-0.771) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -120:sc= -0.0766 USER MOD Single : A 18 SER OG : rot 51:sc= 0.259 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 178:sc= 1.3 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -104:sc= 0 (180deg=-0.0856) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.366 5.383 4.972 1.00 0.00 N ATOM 11 CA CYS A 2 6.905 5.636 4.778 1.00 0.00 C ATOM 12 C CYS A 2 6.518 5.397 3.311 1.00 0.00 C ATOM 13 O CYS A 2 7.312 5.600 2.411 1.00 0.00 O ATOM 14 CB CYS A 2 6.710 7.108 5.159 1.00 0.00 C ATOM 15 SG CYS A 2 5.144 7.721 4.486 1.00 0.00 S ATOM 0 HA CYS A 2 6.282 4.974 5.379 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.716 7.215 6.244 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.538 7.704 4.776 1.00 0.00 H new ATOM 20 N GLY A 3 5.303 4.972 3.068 1.00 0.00 N ATOM 21 CA GLY A 3 4.858 4.721 1.664 1.00 0.00 C ATOM 22 C GLY A 3 4.512 6.050 0.984 1.00 0.00 C ATOM 23 O GLY A 3 5.049 7.089 1.321 1.00 0.00 O ATOM 0 H GLY A 3 4.599 4.788 3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.646 4.212 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.989 4.063 1.660 1.00 0.00 H new ATOM 27 N GLY A 4 3.620 6.023 0.026 1.00 0.00 N ATOM 28 CA GLY A 4 3.238 7.283 -0.681 1.00 0.00 C ATOM 29 C GLY A 4 2.242 6.973 -1.803 1.00 0.00 C ATOM 30 O GLY A 4 2.390 7.445 -2.916 1.00 0.00 O ATOM 0 H GLY A 4 3.140 5.183 -0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.796 7.986 0.025 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.126 7.762 -1.094 1.00 0.00 H new ATOM 34 N LEU A 5 1.229 6.182 -1.511 1.00 0.00 N ATOM 35 CA LEU A 5 0.190 5.818 -2.536 1.00 0.00 C ATOM 36 C LEU A 5 0.740 4.872 -3.625 1.00 0.00 C ATOM 37 O LEU A 5 -0.012 4.369 -4.440 1.00 0.00 O ATOM 38 CB LEU A 5 -0.265 7.144 -3.153 1.00 0.00 C ATOM 39 CG LEU A 5 -1.793 7.200 -3.160 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.253 8.618 -2.816 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.311 6.810 -4.546 1.00 0.00 C ATOM 0 H LEU A 5 1.077 5.768 -0.591 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.632 5.276 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.138 7.981 -2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.118 7.236 -4.169 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.187 6.504 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.342 8.658 -2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.884 8.890 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.861 9.317 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.400 6.850 -4.552 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.919 7.504 -5.290 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.984 5.798 -4.785 1.00 0.00 H new ATOM 53 N MET A 6 2.026 4.613 -3.641 1.00 0.00 N ATOM 54 CA MET A 6 2.608 3.687 -4.664 1.00 0.00 C ATOM 55 C MET A 6 3.871 3.011 -4.102 1.00 0.00 C ATOM 56 O MET A 6 4.753 2.615 -4.842 1.00 0.00 O ATOM 57 CB MET A 6 2.957 4.576 -5.864 1.00 0.00 C ATOM 58 CG MET A 6 1.937 4.355 -6.985 1.00 0.00 C ATOM 59 SD MET A 6 1.830 5.845 -8.008 1.00 0.00 S ATOM 60 CE MET A 6 0.804 6.822 -6.881 1.00 0.00 C ATOM 0 H MET A 6 2.701 5.006 -2.985 1.00 0.00 H new ATOM 0 HA MET A 6 1.917 2.892 -4.943 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.960 5.624 -5.564 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.960 4.344 -6.221 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.232 3.502 -7.596 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.960 4.121 -6.561 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.123 7.447 -7.458 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.229 6.153 -6.241 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.442 7.455 -6.264 1.00 0.00 H new ATOM 70 N ALA A 7 3.966 2.887 -2.797 1.00 0.00 N ATOM 71 CA ALA A 7 5.175 2.252 -2.182 1.00 0.00 C ATOM 72 C ALA A 7 5.276 0.778 -2.587 1.00 0.00 C ATOM 73 O ALA A 7 4.446 -0.031 -2.223 1.00 0.00 O ATOM 74 CB ALA A 7 4.976 2.380 -0.670 1.00 0.00 C ATOM 0 H ALA A 7 3.258 3.199 -2.133 1.00 0.00 H new ATOM 0 HA ALA A 7 6.096 2.732 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.826 1.935 -0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.898 3.433 -0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.062 1.863 -0.378 1.00 0.00 H new ATOM 80 N GLY A 8 6.293 0.431 -3.339 1.00 0.00 N ATOM 81 CA GLY A 8 6.465 -0.987 -3.781 1.00 0.00 C ATOM 82 C GLY A 8 6.473 -1.918 -2.566 1.00 0.00 C ATOM 83 O GLY A 8 7.311 -1.805 -1.689 1.00 0.00 O ATOM 0 H GLY A 8 7.014 1.073 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.657 -1.266 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.397 -1.093 -4.336 1.00 0.00 H new ATOM 87 N CYS A 9 5.547 -2.842 -2.513 1.00 0.00 N ATOM 88 CA CYS A 9 5.491 -3.792 -1.363 1.00 0.00 C ATOM 89 C CYS A 9 6.535 -4.897 -1.549 1.00 0.00 C ATOM 90 O CYS A 9 7.550 -4.917 -0.878 1.00 0.00 O ATOM 91 CB CYS A 9 4.075 -4.377 -1.383 1.00 0.00 C ATOM 92 SG CYS A 9 2.917 -3.218 -0.611 1.00 0.00 S ATOM 0 H CYS A 9 4.825 -2.979 -3.220 1.00 0.00 H new ATOM 0 HA CYS A 9 5.706 -3.302 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.770 -4.579 -2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.058 -5.329 -0.852 1.00 0.00 H new ATOM 97 N ASP A 10 6.286 -5.815 -2.458 1.00 0.00 N ATOM 98 CA ASP A 10 7.248 -6.937 -2.704 1.00 0.00 C ATOM 99 C ASP A 10 7.614 -7.608 -1.372 1.00 0.00 C ATOM 100 O ASP A 10 8.770 -7.691 -0.998 1.00 0.00 O ATOM 101 CB ASP A 10 8.470 -6.281 -3.357 1.00 0.00 C ATOM 102 CG ASP A 10 9.146 -7.278 -4.301 1.00 0.00 C ATOM 103 OD1 ASP A 10 8.758 -7.325 -5.459 1.00 0.00 O ATOM 104 OD2 ASP A 10 10.038 -7.978 -3.853 1.00 0.00 O ATOM 0 H ASP A 10 5.451 -5.833 -3.043 1.00 0.00 H new ATOM 0 HA ASP A 10 6.833 -7.717 -3.342 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.166 -5.391 -3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.174 -5.956 -2.591 1.00 0.00 H new ATOM 109 N GLY A 11 6.625 -8.072 -0.650 1.00 0.00 N ATOM 110 CA GLY A 11 6.881 -8.721 0.662 1.00 0.00 C ATOM 111 C GLY A 11 5.669 -8.482 1.560 1.00 0.00 C ATOM 112 O GLY A 11 5.270 -7.355 1.790 1.00 0.00 O ATOM 0 H GLY A 11 5.643 -8.026 -0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.051 -9.790 0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.780 -8.309 1.120 1.00 0.00 H new ATOM 116 N LYS A 12 5.076 -9.533 2.064 1.00 0.00 N ATOM 117 CA LYS A 12 3.879 -9.377 2.950 1.00 0.00 C ATOM 118 C LYS A 12 4.242 -8.622 4.234 1.00 0.00 C ATOM 119 O LYS A 12 3.376 -8.167 4.959 1.00 0.00 O ATOM 120 CB LYS A 12 3.454 -10.803 3.291 1.00 0.00 C ATOM 121 CG LYS A 12 2.859 -11.481 2.055 1.00 0.00 C ATOM 122 CD LYS A 12 3.372 -12.922 1.962 1.00 0.00 C ATOM 123 CE LYS A 12 4.687 -12.955 1.172 1.00 0.00 C ATOM 124 NZ LYS A 12 5.763 -13.076 2.200 1.00 0.00 N ATOM 0 H LYS A 12 5.369 -10.496 1.901 1.00 0.00 H new ATOM 0 HA LYS A 12 3.089 -8.808 2.461 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.312 -11.371 3.650 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.721 -10.790 4.097 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.771 -11.475 2.113 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.134 -10.928 1.157 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.527 -13.328 2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.628 -13.552 1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.709 -13.797 0.480 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.811 -12.050 0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.365 -13.895 1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.341 -12.211 2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.334 -13.206 3.138 1.00 0.00 H new ATOM 138 N SER A 13 5.513 -8.492 4.524 1.00 0.00 N ATOM 139 CA SER A 13 5.938 -7.775 5.760 1.00 0.00 C ATOM 140 C SER A 13 6.262 -6.300 5.453 1.00 0.00 C ATOM 141 O SER A 13 6.858 -5.613 6.262 1.00 0.00 O ATOM 142 CB SER A 13 7.189 -8.528 6.221 1.00 0.00 C ATOM 143 OG SER A 13 6.868 -9.315 7.361 1.00 0.00 O ATOM 0 H SER A 13 6.276 -8.855 3.953 1.00 0.00 H new ATOM 0 HA SER A 13 5.160 -7.759 6.523 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.561 -9.164 5.418 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.984 -7.823 6.463 1.00 0.00 H new ATOM 0 HG SER A 13 7.666 -9.800 7.659 1.00 0.00 H new ATOM 149 N THR A 14 5.872 -5.805 4.296 1.00 0.00 N ATOM 150 CA THR A 14 6.156 -4.375 3.948 1.00 0.00 C ATOM 151 C THR A 14 5.281 -3.437 4.796 1.00 0.00 C ATOM 152 O THR A 14 4.158 -3.763 5.138 1.00 0.00 O ATOM 153 CB THR A 14 5.820 -4.240 2.453 1.00 0.00 C ATOM 154 OG1 THR A 14 6.276 -2.980 1.979 1.00 0.00 O ATOM 155 CG2 THR A 14 4.306 -4.345 2.240 1.00 0.00 C ATOM 0 H THR A 14 5.370 -6.331 3.581 1.00 0.00 H new ATOM 0 HA THR A 14 7.192 -4.103 4.148 1.00 0.00 H new ATOM 0 HB THR A 14 6.313 -5.042 1.904 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.516 -2.466 1.635 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.080 -4.248 1.178 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.954 -5.312 2.599 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.805 -3.549 2.792 1.00 0.00 H new ATOM 163 N PHE A 15 5.790 -2.279 5.139 1.00 0.00 N ATOM 164 CA PHE A 15 4.995 -1.323 5.969 1.00 0.00 C ATOM 165 C PHE A 15 4.921 0.049 5.292 1.00 0.00 C ATOM 166 O PHE A 15 5.898 0.549 4.766 1.00 0.00 O ATOM 167 CB PHE A 15 5.752 -1.229 7.296 1.00 0.00 C ATOM 168 CG PHE A 15 4.872 -0.580 8.339 1.00 0.00 C ATOM 169 CD1 PHE A 15 3.761 -1.268 8.845 1.00 0.00 C ATOM 170 CD2 PHE A 15 5.168 0.707 8.801 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.947 -0.666 9.812 1.00 0.00 C ATOM 172 CE2 PHE A 15 4.354 1.309 9.768 1.00 0.00 C ATOM 173 CZ PHE A 15 3.244 0.623 10.274 1.00 0.00 C ATOM 0 H PHE A 15 6.722 -1.955 4.880 1.00 0.00 H new ATOM 0 HA PHE A 15 3.967 -1.657 6.106 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.051 -2.224 7.626 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.665 -0.649 7.165 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.533 -2.262 8.489 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.025 1.236 8.411 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.090 -1.195 10.202 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.583 2.303 10.124 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.616 1.087 11.020 1.00 0.00 H new ATOM 183 N CYS A 16 3.764 0.661 5.314 1.00 0.00 N ATOM 184 CA CYS A 16 3.604 2.006 4.685 1.00 0.00 C ATOM 185 C CYS A 16 3.630 3.094 5.772 1.00 0.00 C ATOM 186 O CYS A 16 4.207 2.907 6.827 1.00 0.00 O ATOM 187 CB CYS A 16 2.239 1.953 3.990 1.00 0.00 C ATOM 188 SG CYS A 16 2.212 0.570 2.822 1.00 0.00 S ATOM 0 H CYS A 16 2.919 0.284 5.743 1.00 0.00 H new ATOM 0 HA CYS A 16 4.403 2.243 3.982 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.447 1.835 4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.049 2.890 3.466 1.00 0.00 H new ATOM 193 N CYS A 17 3.017 4.227 5.526 1.00 0.00 N ATOM 194 CA CYS A 17 3.017 5.317 6.552 1.00 0.00 C ATOM 195 C CYS A 17 1.982 5.023 7.646 1.00 0.00 C ATOM 196 O CYS A 17 2.331 4.674 8.758 1.00 0.00 O ATOM 197 CB CYS A 17 2.659 6.596 5.788 1.00 0.00 C ATOM 198 SG CYS A 17 3.927 7.850 6.091 1.00 0.00 S ATOM 0 H CYS A 17 2.519 4.444 4.663 1.00 0.00 H new ATOM 0 HA CYS A 17 3.981 5.407 7.052 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.586 6.387 4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.684 6.964 6.108 1.00 0.00 H new ATOM 203 N SER A 18 0.716 5.167 7.340 1.00 0.00 N ATOM 204 CA SER A 18 -0.346 4.903 8.363 1.00 0.00 C ATOM 205 C SER A 18 -1.722 4.805 7.696 1.00 0.00 C ATOM 206 O SER A 18 -2.504 3.922 7.998 1.00 0.00 O ATOM 207 CB SER A 18 -0.294 6.101 9.313 1.00 0.00 C ATOM 208 OG SER A 18 0.260 5.691 10.556 1.00 0.00 O ATOM 0 H SER A 18 0.371 5.456 6.425 1.00 0.00 H new ATOM 0 HA SER A 18 -0.183 3.961 8.886 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.309 6.898 8.878 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.295 6.504 9.463 1.00 0.00 H new ATOM 0 HG SER A 18 1.100 5.212 10.398 1.00 0.00 H new ATOM 214 N GLY A 19 -2.016 5.700 6.789 1.00 0.00 N ATOM 215 CA GLY A 19 -3.333 5.666 6.087 1.00 0.00 C ATOM 216 C GLY A 19 -3.150 5.056 4.694 1.00 0.00 C ATOM 217 O GLY A 19 -3.881 5.369 3.773 1.00 0.00 O ATOM 0 H GLY A 19 -1.396 6.458 6.503 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.049 5.079 6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.740 6.674 6.004 1.00 0.00 H new ATOM 221 N TYR A 20 -2.179 4.188 4.535 1.00 0.00 N ATOM 222 CA TYR A 20 -1.940 3.549 3.205 1.00 0.00 C ATOM 223 C TYR A 20 -1.969 2.020 3.342 1.00 0.00 C ATOM 224 O TYR A 20 -1.330 1.455 4.212 1.00 0.00 O ATOM 225 CB TYR A 20 -0.540 4.009 2.779 1.00 0.00 C ATOM 226 CG TYR A 20 -0.574 5.458 2.347 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.458 5.873 1.342 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.285 6.384 2.948 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.482 7.212 0.940 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.263 7.723 2.545 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.622 8.138 1.541 1.00 0.00 C ATOM 232 OH TYR A 20 -0.643 9.460 1.144 1.00 0.00 O ATOM 0 H TYR A 20 -1.540 3.895 5.274 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.702 3.828 2.477 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.159 3.885 3.606 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.178 3.387 1.961 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.121 5.158 0.878 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.965 6.065 3.724 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.164 7.531 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.928 8.437 3.008 1.00 0.00 H new ATOM 0 HH TYR A 20 0.015 9.968 1.663 1.00 0.00 H new ATOM 242 N ASN A 21 -2.694 1.347 2.484 1.00 0.00 N ATOM 243 CA ASN A 21 -2.757 -0.147 2.551 1.00 0.00 C ATOM 244 C ASN A 21 -2.013 -0.752 1.354 1.00 0.00 C ATOM 245 O ASN A 21 -1.948 -0.161 0.296 1.00 0.00 O ATOM 246 CB ASN A 21 -4.249 -0.490 2.499 1.00 0.00 C ATOM 247 CG ASN A 21 -4.445 -1.977 2.809 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.207 -2.416 3.916 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.876 -2.777 1.871 1.00 0.00 N ATOM 0 H ASN A 21 -3.247 1.768 1.738 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.289 -0.545 3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.797 0.117 3.219 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.652 -0.257 1.513 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.012 -3.768 2.069 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.077 -2.410 0.940 1.00 0.00 H new ATOM 256 N CYS A 22 -1.444 -1.923 1.514 1.00 0.00 N ATOM 257 CA CYS A 22 -0.691 -2.551 0.381 1.00 0.00 C ATOM 258 C CYS A 22 -1.620 -3.403 -0.491 1.00 0.00 C ATOM 259 O CYS A 22 -2.430 -4.163 0.002 1.00 0.00 O ATOM 260 CB CYS A 22 0.377 -3.430 1.040 1.00 0.00 C ATOM 261 SG CYS A 22 1.281 -4.344 -0.238 1.00 0.00 S ATOM 0 H CYS A 22 -1.468 -2.469 2.375 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.254 -1.797 -0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.066 -2.813 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.089 -4.125 1.738 1.00 0.00 H new ATOM 266 N SER A 23 -1.489 -3.283 -1.790 1.00 0.00 N ATOM 267 CA SER A 23 -2.342 -4.086 -2.716 1.00 0.00 C ATOM 268 C SER A 23 -1.523 -5.247 -3.295 1.00 0.00 C ATOM 269 O SER A 23 -0.421 -5.045 -3.770 1.00 0.00 O ATOM 270 CB SER A 23 -2.759 -3.115 -3.822 1.00 0.00 C ATOM 271 OG SER A 23 -4.073 -2.641 -3.555 1.00 0.00 O ATOM 0 H SER A 23 -0.824 -2.660 -2.249 1.00 0.00 H new ATOM 0 HA SER A 23 -3.209 -4.519 -2.216 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.061 -2.279 -3.872 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.729 -3.613 -4.791 1.00 0.00 H new ATOM 0 HG SER A 23 -4.332 -1.992 -4.242 1.00 0.00 H new ATOM 277 N PRO A 24 -2.084 -6.431 -3.226 1.00 0.00 N ATOM 278 CA PRO A 24 -1.387 -7.639 -3.742 1.00 0.00 C ATOM 279 C PRO A 24 -1.365 -7.664 -5.278 1.00 0.00 C ATOM 280 O PRO A 24 -0.442 -8.182 -5.881 1.00 0.00 O ATOM 281 CB PRO A 24 -2.222 -8.795 -3.195 1.00 0.00 C ATOM 282 CG PRO A 24 -3.584 -8.220 -2.976 1.00 0.00 C ATOM 283 CD PRO A 24 -3.404 -6.757 -2.665 1.00 0.00 C ATOM 0 HA PRO A 24 -0.342 -7.680 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.253 -9.627 -3.899 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.802 -9.180 -2.266 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.204 -8.352 -3.862 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.089 -8.729 -2.155 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.190 -6.153 -3.119 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.438 -6.570 -1.592 1.00 0.00 H new ATOM 291 N THR A 25 -2.371 -7.118 -5.914 1.00 0.00 N ATOM 292 CA THR A 25 -2.409 -7.121 -7.412 1.00 0.00 C ATOM 293 C THR A 25 -1.554 -5.980 -7.978 1.00 0.00 C ATOM 294 O THR A 25 -0.976 -6.101 -9.042 1.00 0.00 O ATOM 295 CB THR A 25 -3.885 -6.922 -7.778 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.667 -7.933 -7.157 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.059 -7.004 -9.296 1.00 0.00 C ATOM 0 H THR A 25 -3.168 -6.670 -5.462 1.00 0.00 H new ATOM 0 HA THR A 25 -2.008 -8.046 -7.826 1.00 0.00 H new ATOM 0 HB THR A 25 -4.212 -5.942 -7.431 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.611 -7.805 -7.389 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.109 -6.862 -9.550 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.462 -6.227 -9.773 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.730 -7.982 -9.648 1.00 0.00 H new ATOM 305 N TRP A 26 -1.469 -4.878 -7.278 1.00 0.00 N ATOM 306 CA TRP A 26 -0.649 -3.728 -7.776 1.00 0.00 C ATOM 307 C TRP A 26 0.792 -3.815 -7.248 1.00 0.00 C ATOM 308 O TRP A 26 1.686 -3.180 -7.773 1.00 0.00 O ATOM 309 CB TRP A 26 -1.342 -2.472 -7.233 1.00 0.00 C ATOM 310 CG TRP A 26 -2.759 -2.406 -7.721 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.245 -3.048 -8.809 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.877 -1.664 -7.153 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.587 -2.750 -8.943 1.00 0.00 N ATOM 314 CE2 TRP A 26 -5.024 -1.899 -7.948 1.00 0.00 C ATOM 315 CE3 TRP A 26 -4.007 -0.816 -6.038 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -6.255 -1.317 -7.647 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -5.246 -0.229 -5.731 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.366 -0.478 -6.535 1.00 0.00 C ATOM 0 H TRP A 26 -1.932 -4.723 -6.382 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.584 -3.722 -8.864 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.326 -2.482 -6.143 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.799 -1.582 -7.552 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.676 -3.689 -9.466 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.183 -3.114 -9.687 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.149 -0.615 -5.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -7.116 -1.513 -8.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.336 0.418 -4.871 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -7.315 -0.022 -6.295 1.00 0.00 H new ATOM 329 N LYS A 27 1.015 -4.597 -6.212 1.00 0.00 N ATOM 330 CA LYS A 27 2.387 -4.747 -5.625 1.00 0.00 C ATOM 331 C LYS A 27 2.864 -3.446 -4.957 1.00 0.00 C ATOM 332 O LYS A 27 4.038 -3.285 -4.689 1.00 0.00 O ATOM 333 CB LYS A 27 3.308 -5.124 -6.793 1.00 0.00 C ATOM 334 CG LYS A 27 4.552 -5.836 -6.256 1.00 0.00 C ATOM 335 CD LYS A 27 4.248 -7.324 -6.059 1.00 0.00 C ATOM 336 CE LYS A 27 5.560 -8.098 -5.887 1.00 0.00 C ATOM 337 NZ LYS A 27 6.059 -8.339 -7.272 1.00 0.00 N ATOM 0 H LYS A 27 0.293 -5.144 -5.744 1.00 0.00 H new ATOM 0 HA LYS A 27 2.392 -5.508 -4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.779 -5.772 -7.492 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.598 -4.229 -7.344 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.382 -5.713 -6.952 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.859 -5.389 -5.311 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.614 -7.463 -5.183 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.696 -7.710 -6.916 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.281 -7.526 -5.303 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.396 -9.037 -5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.884 -9.329 -7.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.562 -7.710 -7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.080 -8.146 -7.312 1.00 0.00 H new ATOM 351 N TRP A 28 1.972 -2.526 -4.659 1.00 0.00 N ATOM 352 CA TRP A 28 2.404 -1.265 -3.983 1.00 0.00 C ATOM 353 C TRP A 28 1.330 -0.788 -2.995 1.00 0.00 C ATOM 354 O TRP A 28 0.222 -1.291 -2.975 1.00 0.00 O ATOM 355 CB TRP A 28 2.671 -0.231 -5.097 1.00 0.00 C ATOM 356 CG TRP A 28 1.417 0.149 -5.834 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.280 0.624 -5.272 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.178 0.131 -7.272 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.645 0.870 -6.271 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.138 0.584 -7.519 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.967 -0.244 -8.371 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.652 0.667 -8.814 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.455 -0.162 -9.677 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.146 0.293 -9.896 1.00 0.00 C ATOM 0 H TRP A 28 0.973 -2.596 -4.854 1.00 0.00 H new ATOM 0 HA TRP A 28 3.309 -1.417 -3.394 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.119 0.662 -4.661 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.395 -0.639 -5.802 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.121 0.785 -4.216 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.588 1.221 -6.103 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.975 -0.598 -8.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.660 1.018 -8.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.072 -0.450 -10.516 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.244 0.354 -10.901 1.00 0.00 H new ATOM 375 N CYS A 29 1.663 0.167 -2.164 1.00 0.00 N ATOM 376 CA CYS A 29 0.679 0.673 -1.157 1.00 0.00 C ATOM 377 C CYS A 29 -0.231 1.743 -1.767 1.00 0.00 C ATOM 378 O CYS A 29 0.157 2.458 -2.664 1.00 0.00 O ATOM 379 CB CYS A 29 1.533 1.272 -0.037 1.00 0.00 C ATOM 380 SG CYS A 29 0.708 1.024 1.553 1.00 0.00 S ATOM 0 H CYS A 29 2.577 0.620 -2.139 1.00 0.00 H new ATOM 0 HA CYS A 29 0.023 -0.120 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.517 0.802 -0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.690 2.336 -0.215 1.00 0.00 H new ATOM 385 N VAL A 30 -1.437 1.853 -1.270 1.00 0.00 N ATOM 386 CA VAL A 30 -2.400 2.878 -1.790 1.00 0.00 C ATOM 387 C VAL A 30 -3.177 3.485 -0.619 1.00 0.00 C ATOM 388 O VAL A 30 -2.989 3.101 0.515 1.00 0.00 O ATOM 389 CB VAL A 30 -3.353 2.121 -2.727 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.574 1.581 -3.926 1.00 0.00 C ATOM 391 CG2 VAL A 30 -4.013 0.953 -1.980 1.00 0.00 C ATOM 0 H VAL A 30 -1.802 1.270 -0.517 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.894 3.690 -2.312 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.127 2.807 -3.072 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.253 1.044 -4.589 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.118 2.410 -4.467 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.795 0.903 -3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.686 0.424 -2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.244 0.268 -1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.578 1.337 -1.131 1.00 0.00 H new ATOM 401 N TYR A 31 -4.051 4.425 -0.879 1.00 0.00 N ATOM 402 CA TYR A 31 -4.837 5.044 0.236 1.00 0.00 C ATOM 403 C TYR A 31 -5.631 3.968 0.994 1.00 0.00 C ATOM 404 O TYR A 31 -5.996 2.947 0.440 1.00 0.00 O ATOM 405 CB TYR A 31 -5.781 6.059 -0.429 1.00 0.00 C ATOM 406 CG TYR A 31 -6.796 5.349 -1.302 1.00 0.00 C ATOM 407 CD1 TYR A 31 -7.989 4.867 -0.744 1.00 0.00 C ATOM 408 CD2 TYR A 31 -6.546 5.177 -2.670 1.00 0.00 C ATOM 409 CE1 TYR A 31 -8.926 4.213 -1.554 1.00 0.00 C ATOM 410 CE2 TYR A 31 -7.484 4.525 -3.477 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.673 4.043 -2.920 1.00 0.00 C ATOM 412 OH TYR A 31 -9.598 3.400 -3.718 1.00 0.00 O ATOM 0 H TYR A 31 -4.255 4.790 -1.809 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.189 5.528 0.967 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.295 6.641 0.336 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.204 6.761 -1.030 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.185 5.000 0.310 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.628 5.548 -3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.844 3.840 -1.124 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.290 4.394 -4.531 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.268 3.367 -4.640 1.00 0.00 H new ATOM 422 N ALA A 32 -5.894 4.189 2.258 1.00 0.00 N ATOM 423 CA ALA A 32 -6.656 3.182 3.059 1.00 0.00 C ATOM 424 C ALA A 32 -7.842 3.850 3.764 1.00 0.00 C ATOM 425 O ALA A 32 -7.687 4.841 4.454 1.00 0.00 O ATOM 426 CB ALA A 32 -5.653 2.648 4.082 1.00 0.00 C ATOM 0 H ALA A 32 -5.613 5.025 2.771 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.066 2.386 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.137 1.901 4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.810 2.193 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.296 3.469 4.704 1.00 0.00 H new