USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -150:sc= -0.159 (180deg=-1.02) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 150:sc= -0.0616 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -90:sc= 0.00114 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 155:sc= 1.78 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 1.01 (180deg=0.926) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.307 6.478 4.987 1.00 0.00 N ATOM 11 CA CYS A 2 6.868 6.411 4.584 1.00 0.00 C ATOM 12 C CYS A 2 6.745 6.001 3.111 1.00 0.00 C ATOM 13 O CYS A 2 7.324 6.622 2.238 1.00 0.00 O ATOM 14 CB CYS A 2 6.333 7.831 4.787 1.00 0.00 C ATOM 15 SG CYS A 2 5.319 7.893 6.285 1.00 0.00 S ATOM 0 HA CYS A 2 6.313 5.676 5.166 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.162 8.534 4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.741 8.134 3.923 1.00 0.00 H new ATOM 20 N GLY A 3 5.992 4.964 2.828 1.00 0.00 N ATOM 21 CA GLY A 3 5.826 4.519 1.412 1.00 0.00 C ATOM 22 C GLY A 3 4.956 5.533 0.659 1.00 0.00 C ATOM 23 O GLY A 3 5.454 6.345 -0.098 1.00 0.00 O ATOM 0 H GLY A 3 5.486 4.408 3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.800 4.430 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.364 3.532 1.381 1.00 0.00 H new ATOM 27 N GLY A 4 3.662 5.491 0.865 1.00 0.00 N ATOM 28 CA GLY A 4 2.753 6.454 0.169 1.00 0.00 C ATOM 29 C GLY A 4 1.716 5.687 -0.657 1.00 0.00 C ATOM 30 O GLY A 4 1.329 4.587 -0.314 1.00 0.00 O ATOM 0 H GLY A 4 3.196 4.830 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.252 7.088 0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.333 7.112 -0.479 1.00 0.00 H new ATOM 34 N LEU A 5 1.264 6.264 -1.745 1.00 0.00 N ATOM 35 CA LEU A 5 0.246 5.572 -2.600 1.00 0.00 C ATOM 36 C LEU A 5 0.919 4.806 -3.755 1.00 0.00 C ATOM 37 O LEU A 5 0.257 4.147 -4.534 1.00 0.00 O ATOM 38 CB LEU A 5 -0.648 6.690 -3.141 1.00 0.00 C ATOM 39 CG LEU A 5 -2.096 6.198 -3.214 1.00 0.00 C ATOM 40 CD1 LEU A 5 -3.046 7.392 -3.101 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.327 5.482 -4.548 1.00 0.00 C ATOM 0 H LEU A 5 1.555 7.183 -2.078 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.320 4.833 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.583 7.566 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.307 6.996 -4.130 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.286 5.505 -2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.077 7.043 -3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.882 7.899 -2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.857 8.086 -3.920 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.358 5.132 -4.599 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.137 6.173 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.651 4.631 -4.626 1.00 0.00 H new ATOM 53 N MET A 6 2.224 4.874 -3.864 1.00 0.00 N ATOM 54 CA MET A 6 2.937 4.140 -4.955 1.00 0.00 C ATOM 55 C MET A 6 4.282 3.615 -4.428 1.00 0.00 C ATOM 56 O MET A 6 5.297 3.686 -5.097 1.00 0.00 O ATOM 57 CB MET A 6 3.151 5.176 -6.065 1.00 0.00 C ATOM 58 CG MET A 6 1.859 5.366 -6.864 1.00 0.00 C ATOM 59 SD MET A 6 1.155 6.994 -6.500 1.00 0.00 S ATOM 60 CE MET A 6 -0.236 6.910 -7.653 1.00 0.00 C ATOM 0 H MET A 6 2.828 5.409 -3.241 1.00 0.00 H new ATOM 0 HA MET A 6 2.376 3.279 -5.319 1.00 0.00 H new ATOM 0 HB2 MET A 6 3.462 6.126 -5.631 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.953 4.850 -6.728 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.063 5.277 -7.931 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.144 4.584 -6.610 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.816 7.831 -7.591 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.140 6.785 -8.668 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.872 6.063 -7.395 1.00 0.00 H new ATOM 70 N ALA A 7 4.291 3.091 -3.224 1.00 0.00 N ATOM 71 CA ALA A 7 5.557 2.561 -2.626 1.00 0.00 C ATOM 72 C ALA A 7 5.822 1.130 -3.108 1.00 0.00 C ATOM 73 O ALA A 7 5.279 0.686 -4.099 1.00 0.00 O ATOM 74 CB ALA A 7 5.310 2.584 -1.114 1.00 0.00 C ATOM 0 H ALA A 7 3.469 3.008 -2.627 1.00 0.00 H new ATOM 0 HA ALA A 7 6.428 3.151 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.193 2.209 -0.595 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.107 3.606 -0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.454 1.953 -0.876 1.00 0.00 H new ATOM 80 N GLY A 8 6.662 0.411 -2.410 1.00 0.00 N ATOM 81 CA GLY A 8 6.973 -0.991 -2.816 1.00 0.00 C ATOM 82 C GLY A 8 6.472 -1.958 -1.741 1.00 0.00 C ATOM 83 O GLY A 8 6.912 -1.922 -0.607 1.00 0.00 O ATOM 0 H GLY A 8 7.147 0.736 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.501 -1.217 -3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.047 -1.111 -2.955 1.00 0.00 H new ATOM 87 N CYS A 9 5.552 -2.821 -2.091 1.00 0.00 N ATOM 88 CA CYS A 9 5.011 -3.798 -1.099 1.00 0.00 C ATOM 89 C CYS A 9 5.518 -5.211 -1.412 1.00 0.00 C ATOM 90 O CYS A 9 4.756 -6.159 -1.458 1.00 0.00 O ATOM 91 CB CYS A 9 3.490 -3.721 -1.256 1.00 0.00 C ATOM 92 SG CYS A 9 2.880 -2.214 -0.460 1.00 0.00 S ATOM 0 H CYS A 9 5.151 -2.891 -3.026 1.00 0.00 H new ATOM 0 HA CYS A 9 5.326 -3.570 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.222 -3.722 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.022 -4.597 -0.808 1.00 0.00 H new ATOM 97 N ASP A 10 6.802 -5.356 -1.626 1.00 0.00 N ATOM 98 CA ASP A 10 7.369 -6.705 -1.934 1.00 0.00 C ATOM 99 C ASP A 10 7.464 -7.541 -0.649 1.00 0.00 C ATOM 100 O ASP A 10 8.451 -7.495 0.063 1.00 0.00 O ATOM 101 CB ASP A 10 8.763 -6.431 -2.513 1.00 0.00 C ATOM 102 CG ASP A 10 8.629 -5.761 -3.883 1.00 0.00 C ATOM 103 OD1 ASP A 10 8.502 -6.477 -4.863 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.655 -4.541 -3.930 1.00 0.00 O ATOM 0 H ASP A 10 7.483 -4.597 -1.601 1.00 0.00 H new ATOM 0 HA ASP A 10 6.749 -7.268 -2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.329 -5.789 -1.837 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.319 -7.364 -2.606 1.00 0.00 H new ATOM 109 N GLY A 11 6.435 -8.294 -0.347 1.00 0.00 N ATOM 110 CA GLY A 11 6.439 -9.130 0.888 1.00 0.00 C ATOM 111 C GLY A 11 5.139 -8.889 1.657 1.00 0.00 C ATOM 112 O GLY A 11 4.689 -7.765 1.791 1.00 0.00 O ATOM 0 H GLY A 11 5.587 -8.364 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.533 -10.184 0.628 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.297 -8.877 1.511 1.00 0.00 H new ATOM 116 N LYS A 12 4.531 -9.933 2.166 1.00 0.00 N ATOM 117 CA LYS A 12 3.254 -9.761 2.931 1.00 0.00 C ATOM 118 C LYS A 12 3.508 -9.091 4.296 1.00 0.00 C ATOM 119 O LYS A 12 2.578 -8.791 5.022 1.00 0.00 O ATOM 120 CB LYS A 12 2.699 -11.181 3.117 1.00 0.00 C ATOM 121 CG LYS A 12 3.579 -11.968 4.095 1.00 0.00 C ATOM 122 CD LYS A 12 3.651 -13.434 3.658 1.00 0.00 C ATOM 123 CE LYS A 12 4.680 -14.178 4.516 1.00 0.00 C ATOM 124 NZ LYS A 12 6.006 -13.611 4.131 1.00 0.00 N ATOM 0 H LYS A 12 4.862 -10.895 2.086 1.00 0.00 H new ATOM 0 HA LYS A 12 2.554 -9.115 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.677 -11.134 3.493 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.662 -11.694 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.580 -11.538 4.126 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.171 -11.898 5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.672 -13.902 3.759 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.927 -13.497 2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.484 -14.032 5.578 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.643 -15.251 4.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.741 -14.338 4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.977 -13.303 3.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.225 -12.797 4.740 1.00 0.00 H new ATOM 138 N SER A 13 4.751 -8.853 4.652 1.00 0.00 N ATOM 139 CA SER A 13 5.048 -8.202 5.966 1.00 0.00 C ATOM 140 C SER A 13 5.695 -6.823 5.756 1.00 0.00 C ATOM 141 O SER A 13 6.504 -6.379 6.550 1.00 0.00 O ATOM 142 CB SER A 13 6.017 -9.160 6.665 1.00 0.00 C ATOM 143 OG SER A 13 5.307 -10.313 7.101 1.00 0.00 O ATOM 0 H SER A 13 5.570 -9.082 4.088 1.00 0.00 H new ATOM 0 HA SER A 13 4.147 -8.029 6.554 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.817 -9.448 5.983 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.486 -8.665 7.515 1.00 0.00 H new ATOM 0 HG SER A 13 5.925 -10.929 7.547 1.00 0.00 H new ATOM 149 N THR A 14 5.341 -6.140 4.692 1.00 0.00 N ATOM 150 CA THR A 14 5.930 -4.787 4.424 1.00 0.00 C ATOM 151 C THR A 14 5.151 -3.696 5.179 1.00 0.00 C ATOM 152 O THR A 14 4.194 -3.975 5.879 1.00 0.00 O ATOM 153 CB THR A 14 5.816 -4.593 2.901 1.00 0.00 C ATOM 154 OG1 THR A 14 6.499 -3.405 2.522 1.00 0.00 O ATOM 155 CG2 THR A 14 4.343 -4.488 2.487 1.00 0.00 C ATOM 0 H THR A 14 4.668 -6.462 3.996 1.00 0.00 H new ATOM 0 HA THR A 14 6.963 -4.716 4.764 1.00 0.00 H new ATOM 0 HB THR A 14 6.264 -5.452 2.401 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.847 -3.504 1.611 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.277 -4.351 1.408 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.820 -5.402 2.769 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.884 -3.637 2.989 1.00 0.00 H new ATOM 163 N PHE A 15 5.558 -2.456 5.042 1.00 0.00 N ATOM 164 CA PHE A 15 4.850 -1.344 5.749 1.00 0.00 C ATOM 165 C PHE A 15 4.806 -0.084 4.868 1.00 0.00 C ATOM 166 O PHE A 15 5.683 0.150 4.057 1.00 0.00 O ATOM 167 CB PHE A 15 5.663 -1.101 7.032 1.00 0.00 C ATOM 168 CG PHE A 15 6.869 -0.228 6.745 1.00 0.00 C ATOM 169 CD1 PHE A 15 8.040 -0.796 6.230 1.00 0.00 C ATOM 170 CD2 PHE A 15 6.812 1.149 6.995 1.00 0.00 C ATOM 171 CE1 PHE A 15 9.154 0.011 5.965 1.00 0.00 C ATOM 172 CE2 PHE A 15 7.925 1.956 6.730 1.00 0.00 C ATOM 173 CZ PHE A 15 9.095 1.388 6.215 1.00 0.00 C ATOM 0 H PHE A 15 6.351 -2.167 4.470 1.00 0.00 H new ATOM 0 HA PHE A 15 3.813 -1.593 5.974 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.033 -0.624 7.783 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.989 -2.054 7.448 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.085 -1.858 6.037 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.909 1.588 7.392 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.057 -0.428 5.568 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.880 3.018 6.923 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.953 2.011 6.010 1.00 0.00 H new ATOM 183 N CYS A 16 3.786 0.724 5.028 1.00 0.00 N ATOM 184 CA CYS A 16 3.670 1.973 4.213 1.00 0.00 C ATOM 185 C CYS A 16 3.828 3.203 5.122 1.00 0.00 C ATOM 186 O CYS A 16 4.589 3.180 6.072 1.00 0.00 O ATOM 187 CB CYS A 16 2.267 1.913 3.593 1.00 0.00 C ATOM 188 SG CYS A 16 2.032 0.320 2.762 1.00 0.00 S ATOM 0 H CYS A 16 3.026 0.571 5.691 1.00 0.00 H new ATOM 0 HA CYS A 16 4.440 2.051 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.511 2.045 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.139 2.728 2.880 1.00 0.00 H new ATOM 193 N CYS A 17 3.127 4.277 4.842 1.00 0.00 N ATOM 194 CA CYS A 17 3.253 5.498 5.699 1.00 0.00 C ATOM 195 C CYS A 17 2.215 5.468 6.827 1.00 0.00 C ATOM 196 O CYS A 17 2.558 5.476 7.995 1.00 0.00 O ATOM 197 CB CYS A 17 3.002 6.680 4.759 1.00 0.00 C ATOM 198 SG CYS A 17 3.448 8.221 5.599 1.00 0.00 S ATOM 0 H CYS A 17 2.476 4.360 4.061 1.00 0.00 H new ATOM 0 HA CYS A 17 4.231 5.565 6.176 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.590 6.566 3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.954 6.706 4.461 1.00 0.00 H new ATOM 203 N SER A 18 0.955 5.432 6.483 1.00 0.00 N ATOM 204 CA SER A 18 -0.122 5.398 7.522 1.00 0.00 C ATOM 205 C SER A 18 -1.010 4.161 7.300 1.00 0.00 C ATOM 206 O SER A 18 -0.515 3.053 7.211 1.00 0.00 O ATOM 207 CB SER A 18 -0.905 6.702 7.322 1.00 0.00 C ATOM 208 OG SER A 18 -0.036 7.811 7.519 1.00 0.00 O ATOM 0 H SER A 18 0.621 5.425 5.519 1.00 0.00 H new ATOM 0 HA SER A 18 0.264 5.326 8.539 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.330 6.733 6.319 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.738 6.750 8.023 1.00 0.00 H new ATOM 0 HG SER A 18 -0.535 8.645 7.390 1.00 0.00 H new ATOM 214 N GLY A 19 -2.312 4.330 7.196 1.00 0.00 N ATOM 215 CA GLY A 19 -3.210 3.158 6.966 1.00 0.00 C ATOM 216 C GLY A 19 -3.000 2.597 5.550 1.00 0.00 C ATOM 217 O GLY A 19 -3.473 1.521 5.238 1.00 0.00 O ATOM 0 H GLY A 19 -2.786 5.231 7.261 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.006 2.384 7.706 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.250 3.457 7.096 1.00 0.00 H new ATOM 221 N TYR A 20 -2.298 3.321 4.699 1.00 0.00 N ATOM 222 CA TYR A 20 -2.044 2.853 3.294 1.00 0.00 C ATOM 223 C TYR A 20 -1.779 1.340 3.249 1.00 0.00 C ATOM 224 O TYR A 20 -0.767 0.867 3.734 1.00 0.00 O ATOM 225 CB TYR A 20 -0.782 3.605 2.850 1.00 0.00 C ATOM 226 CG TYR A 20 -1.143 4.972 2.315 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.242 6.061 3.188 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.361 5.152 0.944 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.560 7.330 2.693 1.00 0.00 C ATOM 230 CE2 TYR A 20 -1.681 6.421 0.447 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.779 7.510 1.322 1.00 0.00 C ATOM 232 OH TYR A 20 -2.091 8.761 0.831 1.00 0.00 O ATOM 0 H TYR A 20 -1.887 4.227 4.924 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.904 3.044 2.652 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.097 3.706 3.691 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.261 3.033 2.082 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.073 5.922 4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.282 4.312 0.270 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.636 8.170 3.368 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.852 6.560 -0.610 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.064 8.882 0.837 1.00 0.00 H new ATOM 242 N ASN A 21 -2.672 0.581 2.662 1.00 0.00 N ATOM 243 CA ASN A 21 -2.459 -0.899 2.575 1.00 0.00 C ATOM 244 C ASN A 21 -1.695 -1.229 1.288 1.00 0.00 C ATOM 245 O ASN A 21 -1.308 -0.344 0.562 1.00 0.00 O ATOM 246 CB ASN A 21 -3.865 -1.511 2.544 1.00 0.00 C ATOM 247 CG ASN A 21 -4.073 -2.373 3.791 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.343 -1.861 4.860 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.957 -3.670 3.699 1.00 0.00 N ATOM 0 H ASN A 21 -3.537 0.920 2.240 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.876 -1.288 3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.616 -0.722 2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.991 -2.116 1.646 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.093 -4.254 4.524 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.730 -4.099 2.802 1.00 0.00 H new ATOM 256 N CYS A 22 -1.471 -2.485 0.991 1.00 0.00 N ATOM 257 CA CYS A 22 -0.730 -2.829 -0.266 1.00 0.00 C ATOM 258 C CYS A 22 -1.673 -3.501 -1.269 1.00 0.00 C ATOM 259 O CYS A 22 -2.590 -4.207 -0.891 1.00 0.00 O ATOM 260 CB CYS A 22 0.379 -3.794 0.161 1.00 0.00 C ATOM 261 SG CYS A 22 1.680 -2.879 1.021 1.00 0.00 S ATOM 0 H CYS A 22 -1.765 -3.281 1.557 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.323 -1.943 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.028 -4.567 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.792 -4.299 -0.712 1.00 0.00 H new ATOM 266 N SER A 23 -1.453 -3.292 -2.546 1.00 0.00 N ATOM 267 CA SER A 23 -2.339 -3.924 -3.571 1.00 0.00 C ATOM 268 C SER A 23 -1.844 -5.338 -3.899 1.00 0.00 C ATOM 269 O SER A 23 -0.654 -5.589 -3.914 1.00 0.00 O ATOM 270 CB SER A 23 -2.253 -3.025 -4.805 1.00 0.00 C ATOM 271 OG SER A 23 -3.451 -3.155 -5.562 1.00 0.00 O ATOM 0 H SER A 23 -0.701 -2.713 -2.920 1.00 0.00 H new ATOM 0 HA SER A 23 -3.366 -4.018 -3.217 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.109 -1.987 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.392 -3.303 -5.413 1.00 0.00 H new ATOM 0 HG SER A 23 -3.596 -2.340 -6.087 1.00 0.00 H new ATOM 277 N PRO A 24 -2.784 -6.220 -4.148 1.00 0.00 N ATOM 278 CA PRO A 24 -2.444 -7.631 -4.475 1.00 0.00 C ATOM 279 C PRO A 24 -1.847 -7.751 -5.887 1.00 0.00 C ATOM 280 O PRO A 24 -1.138 -8.695 -6.182 1.00 0.00 O ATOM 281 CB PRO A 24 -3.789 -8.351 -4.388 1.00 0.00 C ATOM 282 CG PRO A 24 -4.816 -7.293 -4.634 1.00 0.00 C ATOM 283 CD PRO A 24 -4.236 -5.991 -4.149 1.00 0.00 C ATOM 0 HA PRO A 24 -1.692 -8.048 -3.805 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.858 -9.147 -5.129 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.926 -8.813 -3.410 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.062 -7.234 -5.694 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.741 -7.523 -4.105 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.508 -5.165 -4.806 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.600 -5.740 -3.153 1.00 0.00 H new ATOM 291 N THR A 25 -2.130 -6.812 -6.761 1.00 0.00 N ATOM 292 CA THR A 25 -1.578 -6.889 -8.154 1.00 0.00 C ATOM 293 C THR A 25 -0.640 -5.708 -8.460 1.00 0.00 C ATOM 294 O THR A 25 0.221 -5.807 -9.312 1.00 0.00 O ATOM 295 CB THR A 25 -2.801 -6.863 -9.089 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.362 -6.760 -10.437 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.706 -5.670 -8.761 1.00 0.00 C ATOM 0 H THR A 25 -2.716 -5.999 -6.572 1.00 0.00 H new ATOM 0 HA THR A 25 -0.981 -7.791 -8.286 1.00 0.00 H new ATOM 0 HB THR A 25 -3.367 -7.784 -8.949 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.139 -6.745 -11.034 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.565 -5.669 -9.433 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.052 -5.748 -7.730 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.146 -4.743 -8.887 1.00 0.00 H new ATOM 305 N TRP A 26 -0.802 -4.592 -7.789 1.00 0.00 N ATOM 306 CA TRP A 26 0.082 -3.413 -8.072 1.00 0.00 C ATOM 307 C TRP A 26 1.392 -3.493 -7.266 1.00 0.00 C ATOM 308 O TRP A 26 2.357 -2.827 -7.587 1.00 0.00 O ATOM 309 CB TRP A 26 -0.724 -2.179 -7.654 1.00 0.00 C ATOM 310 CG TRP A 26 -2.064 -2.160 -8.332 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.401 -2.882 -9.426 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.248 -1.385 -7.978 1.00 0.00 C ATOM 313 NE1 TRP A 26 -3.716 -2.617 -9.750 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.280 -1.694 -8.893 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.522 -0.456 -6.958 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.541 -1.104 -8.801 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.789 0.142 -6.863 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.797 -0.181 -7.782 1.00 0.00 C ATOM 0 H TRP A 26 -1.503 -4.446 -7.062 1.00 0.00 H new ATOM 0 HA TRP A 26 0.365 -3.379 -9.124 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.859 -2.177 -6.572 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.171 -1.275 -7.908 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.747 -3.556 -9.959 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.211 -3.051 -10.529 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.753 -0.201 -6.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.314 -1.358 -9.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.988 0.855 -6.077 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.770 0.282 -7.703 1.00 0.00 H new ATOM 329 N LYS A 27 1.425 -4.297 -6.226 1.00 0.00 N ATOM 330 CA LYS A 27 2.662 -4.435 -5.386 1.00 0.00 C ATOM 331 C LYS A 27 3.083 -3.097 -4.751 1.00 0.00 C ATOM 332 O LYS A 27 4.225 -2.937 -4.364 1.00 0.00 O ATOM 333 CB LYS A 27 3.761 -4.951 -6.328 1.00 0.00 C ATOM 334 CG LYS A 27 3.787 -6.481 -6.302 1.00 0.00 C ATOM 335 CD LYS A 27 4.464 -6.964 -5.015 1.00 0.00 C ATOM 336 CE LYS A 27 3.670 -8.139 -4.434 1.00 0.00 C ATOM 337 NZ LYS A 27 4.333 -8.457 -3.136 1.00 0.00 N ATOM 0 H LYS A 27 0.638 -4.870 -5.920 1.00 0.00 H new ATOM 0 HA LYS A 27 2.482 -5.118 -4.556 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.578 -4.598 -7.343 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.730 -4.556 -6.023 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.771 -6.873 -6.359 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.324 -6.860 -7.171 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.489 -7.271 -5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.515 -6.151 -4.290 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.624 -7.872 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.688 -8.997 -5.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.748 -9.133 -2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.268 -8.875 -3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.446 -7.585 -2.581 1.00 0.00 H new ATOM 351 N TRP A 28 2.184 -2.147 -4.610 1.00 0.00 N ATOM 352 CA TRP A 28 2.574 -0.854 -3.959 1.00 0.00 C ATOM 353 C TRP A 28 1.520 -0.437 -2.927 1.00 0.00 C ATOM 354 O TRP A 28 0.390 -0.892 -2.957 1.00 0.00 O ATOM 355 CB TRP A 28 2.738 0.192 -5.085 1.00 0.00 C ATOM 356 CG TRP A 28 1.440 0.534 -5.759 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.319 0.982 -5.145 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.138 0.509 -7.183 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.657 1.203 -6.102 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.199 0.928 -7.373 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.888 0.155 -8.317 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.772 0.994 -8.642 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.316 0.221 -9.598 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.012 0.640 -9.760 1.00 0.00 C ATOM 0 H TRP A 28 1.212 -2.210 -4.913 1.00 0.00 H new ATOM 0 HA TRP A 28 3.513 -0.950 -3.413 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.176 1.100 -4.670 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.438 -0.189 -5.828 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.205 1.141 -4.083 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.600 1.530 -5.892 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.912 -0.170 -8.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.796 1.316 -8.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.902 -0.052 -10.463 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.447 0.689 -10.747 1.00 0.00 H new ATOM 375 N CYS A 29 1.893 0.409 -1.998 1.00 0.00 N ATOM 376 CA CYS A 29 0.932 0.849 -0.941 1.00 0.00 C ATOM 377 C CYS A 29 -0.173 1.731 -1.538 1.00 0.00 C ATOM 378 O CYS A 29 0.087 2.620 -2.319 1.00 0.00 O ATOM 379 CB CYS A 29 1.763 1.659 0.060 1.00 0.00 C ATOM 380 SG CYS A 29 2.898 0.565 0.952 1.00 0.00 S ATOM 0 H CYS A 29 2.826 0.815 -1.927 1.00 0.00 H new ATOM 0 HA CYS A 29 0.441 -0.005 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.326 2.432 -0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.105 2.167 0.765 1.00 0.00 H new ATOM 385 N VAL A 30 -1.400 1.488 -1.158 1.00 0.00 N ATOM 386 CA VAL A 30 -2.543 2.302 -1.674 1.00 0.00 C ATOM 387 C VAL A 30 -3.325 2.895 -0.495 1.00 0.00 C ATOM 388 O VAL A 30 -3.183 2.457 0.628 1.00 0.00 O ATOM 389 CB VAL A 30 -3.423 1.324 -2.463 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.623 0.736 -3.625 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.901 0.189 -1.546 1.00 0.00 C ATOM 0 H VAL A 30 -1.663 0.751 -0.504 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.211 3.131 -2.299 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.289 1.860 -2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.250 0.042 -4.184 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.295 1.540 -4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.753 0.207 -3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.525 -0.500 -2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.038 -0.346 -1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.480 0.606 -0.722 1.00 0.00 H new ATOM 401 N TYR A 31 -4.149 3.882 -0.740 1.00 0.00 N ATOM 402 CA TYR A 31 -4.935 4.495 0.378 1.00 0.00 C ATOM 403 C TYR A 31 -5.870 3.455 1.011 1.00 0.00 C ATOM 404 O TYR A 31 -6.389 2.583 0.341 1.00 0.00 O ATOM 405 CB TYR A 31 -5.748 5.624 -0.267 1.00 0.00 C ATOM 406 CG TYR A 31 -6.139 6.638 0.786 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.152 7.271 1.551 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.490 6.945 0.994 1.00 0.00 C ATOM 409 CE1 TYR A 31 -5.514 8.210 2.524 1.00 0.00 C ATOM 410 CE2 TYR A 31 -7.851 7.886 1.968 1.00 0.00 C ATOM 411 CZ TYR A 31 -6.864 8.518 2.732 1.00 0.00 C ATOM 412 OH TYR A 31 -7.220 9.445 3.690 1.00 0.00 O ATOM 0 H TYR A 31 -4.312 4.290 -1.661 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.287 4.864 1.173 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.162 6.106 -1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.640 5.217 -0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.111 7.035 1.390 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.252 6.457 0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.752 8.697 3.114 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.892 8.123 2.129 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.195 9.542 3.705 1.00 0.00 H new ATOM 422 N ALA A 32 -6.084 3.545 2.300 1.00 0.00 N ATOM 423 CA ALA A 32 -6.984 2.567 2.985 1.00 0.00 C ATOM 424 C ALA A 32 -8.315 3.235 3.351 1.00 0.00 C ATOM 425 O ALA A 32 -8.412 3.944 4.336 1.00 0.00 O ATOM 426 CB ALA A 32 -6.227 2.147 4.247 1.00 0.00 C ATOM 0 H ALA A 32 -5.674 4.254 2.908 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.223 1.713 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.824 1.427 4.807 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.277 1.691 3.967 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.040 3.023 4.868 1.00 0.00 H new