USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.0981) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -120:sc= 0 USER MOD Single : A 18 SER OG : rot 28:sc= 0.366 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 170:sc= -0.0477 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.052 3.784 6.609 1.00 0.00 N ATOM 2 CA GLY A 1 9.798 2.984 6.730 1.00 0.00 C ATOM 3 C GLY A 1 8.590 3.849 6.351 1.00 0.00 C ATOM 4 O GLY A 1 7.687 4.044 7.142 1.00 0.00 O ATOM 0 H1 GLY A 1 11.867 3.192 6.867 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.160 4.114 5.629 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.004 4.604 7.247 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.849 2.110 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.688 2.616 7.750 1.00 0.00 H new ATOM 10 N CYS A 2 8.570 4.366 5.146 1.00 0.00 N ATOM 11 CA CYS A 2 7.423 5.220 4.706 1.00 0.00 C ATOM 12 C CYS A 2 7.236 5.115 3.188 1.00 0.00 C ATOM 13 O CYS A 2 8.164 5.317 2.426 1.00 0.00 O ATOM 14 CB CYS A 2 7.811 6.647 5.106 1.00 0.00 C ATOM 15 SG CYS A 2 6.673 7.827 4.336 1.00 0.00 S ATOM 0 H CYS A 2 9.301 4.233 4.447 1.00 0.00 H new ATOM 0 HA CYS A 2 6.482 4.914 5.162 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.780 6.752 6.190 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.834 6.857 4.794 1.00 0.00 H new ATOM 20 N GLY A 3 6.043 4.804 2.746 1.00 0.00 N ATOM 21 CA GLY A 3 5.787 4.689 1.280 1.00 0.00 C ATOM 22 C GLY A 3 4.924 5.867 0.823 1.00 0.00 C ATOM 23 O GLY A 3 5.320 7.012 0.929 1.00 0.00 O ATOM 0 H GLY A 3 5.234 4.625 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.730 4.681 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.284 3.748 1.060 1.00 0.00 H new ATOM 27 N GLY A 4 3.747 5.594 0.321 1.00 0.00 N ATOM 28 CA GLY A 4 2.850 6.695 -0.140 1.00 0.00 C ATOM 29 C GLY A 4 1.634 6.102 -0.855 1.00 0.00 C ATOM 30 O GLY A 4 0.955 5.238 -0.330 1.00 0.00 O ATOM 0 H GLY A 4 3.368 4.654 0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.527 7.295 0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.391 7.361 -0.813 1.00 0.00 H new ATOM 34 N LEU A 5 1.354 6.561 -2.050 1.00 0.00 N ATOM 35 CA LEU A 5 0.180 6.027 -2.809 1.00 0.00 C ATOM 36 C LEU A 5 0.635 5.120 -3.965 1.00 0.00 C ATOM 37 O LEU A 5 -0.174 4.478 -4.610 1.00 0.00 O ATOM 38 CB LEU A 5 -0.541 7.263 -3.346 1.00 0.00 C ATOM 39 CG LEU A 5 -2.044 7.121 -3.095 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.601 8.442 -2.561 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.746 6.762 -4.408 1.00 0.00 C ATOM 0 H LEU A 5 1.888 7.283 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.465 5.416 -2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.162 8.160 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.348 7.376 -4.413 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.218 6.334 -2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.671 8.340 -2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.100 8.697 -1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.429 9.232 -3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.817 6.660 -4.232 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.572 7.550 -5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.349 5.820 -4.787 1.00 0.00 H new ATOM 53 N MET A 6 1.918 5.054 -4.226 1.00 0.00 N ATOM 54 CA MET A 6 2.427 4.182 -5.328 1.00 0.00 C ATOM 55 C MET A 6 3.829 3.663 -4.979 1.00 0.00 C ATOM 56 O MET A 6 4.642 3.405 -5.848 1.00 0.00 O ATOM 57 CB MET A 6 2.473 5.088 -6.564 1.00 0.00 C ATOM 58 CG MET A 6 1.355 4.691 -7.532 1.00 0.00 C ATOM 59 SD MET A 6 0.043 5.936 -7.480 1.00 0.00 S ATOM 60 CE MET A 6 -0.260 6.025 -9.262 1.00 0.00 C ATOM 0 H MET A 6 2.638 5.570 -3.720 1.00 0.00 H new ATOM 0 HA MET A 6 1.797 3.308 -5.494 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.358 6.131 -6.268 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.442 5.001 -7.056 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.749 4.605 -8.544 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.955 3.714 -7.261 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.050 6.749 -9.461 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.653 6.334 -9.771 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.565 5.045 -9.629 1.00 0.00 H new ATOM 70 N ALA A 7 4.115 3.508 -3.707 1.00 0.00 N ATOM 71 CA ALA A 7 5.461 3.009 -3.288 1.00 0.00 C ATOM 72 C ALA A 7 5.490 1.477 -3.317 1.00 0.00 C ATOM 73 O ALA A 7 4.501 0.825 -3.051 1.00 0.00 O ATOM 74 CB ALA A 7 5.650 3.523 -1.861 1.00 0.00 C ATOM 0 H ALA A 7 3.472 3.707 -2.941 1.00 0.00 H new ATOM 0 HA ALA A 7 6.254 3.354 -3.952 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.619 3.197 -1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.607 4.612 -1.858 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.859 3.127 -1.224 1.00 0.00 H new ATOM 80 N GLY A 8 6.621 0.902 -3.641 1.00 0.00 N ATOM 81 CA GLY A 8 6.726 -0.588 -3.694 1.00 0.00 C ATOM 82 C GLY A 8 6.382 -1.188 -2.325 1.00 0.00 C ATOM 83 O GLY A 8 6.978 -0.847 -1.320 1.00 0.00 O ATOM 0 H GLY A 8 7.479 1.403 -3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.050 -0.982 -4.453 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.735 -0.879 -3.985 1.00 0.00 H new ATOM 87 N CYS A 9 5.424 -2.083 -2.283 1.00 0.00 N ATOM 88 CA CYS A 9 5.035 -2.716 -0.985 1.00 0.00 C ATOM 89 C CYS A 9 5.104 -4.249 -1.088 1.00 0.00 C ATOM 90 O CYS A 9 4.495 -4.953 -0.304 1.00 0.00 O ATOM 91 CB CYS A 9 3.595 -2.254 -0.735 1.00 0.00 C ATOM 92 SG CYS A 9 2.462 -3.145 -1.832 1.00 0.00 S ATOM 0 H CYS A 9 4.894 -2.402 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 9 5.703 -2.430 -0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.322 -2.431 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.513 -1.181 -0.907 1.00 0.00 H new ATOM 97 N ASP A 10 5.841 -4.769 -2.048 1.00 0.00 N ATOM 98 CA ASP A 10 5.949 -6.256 -2.210 1.00 0.00 C ATOM 99 C ASP A 10 6.292 -6.926 -0.871 1.00 0.00 C ATOM 100 O ASP A 10 7.407 -6.842 -0.389 1.00 0.00 O ATOM 101 CB ASP A 10 7.078 -6.464 -3.226 1.00 0.00 C ATOM 102 CG ASP A 10 7.229 -7.958 -3.535 1.00 0.00 C ATOM 103 OD1 ASP A 10 6.517 -8.439 -4.401 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.057 -8.596 -2.905 1.00 0.00 O ATOM 0 H ASP A 10 6.373 -4.224 -2.727 1.00 0.00 H new ATOM 0 HA ASP A 10 5.011 -6.699 -2.545 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.862 -5.914 -4.142 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.013 -6.069 -2.830 1.00 0.00 H new ATOM 109 N GLY A 11 5.333 -7.587 -0.272 1.00 0.00 N ATOM 110 CA GLY A 11 5.577 -8.265 1.032 1.00 0.00 C ATOM 111 C GLY A 11 4.275 -8.292 1.837 1.00 0.00 C ATOM 112 O GLY A 11 3.568 -7.304 1.923 1.00 0.00 O ATOM 0 H GLY A 11 4.385 -7.685 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.937 -9.280 0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.352 -7.739 1.589 1.00 0.00 H new ATOM 116 N LYS A 12 3.954 -9.417 2.428 1.00 0.00 N ATOM 117 CA LYS A 12 2.694 -9.516 3.234 1.00 0.00 C ATOM 118 C LYS A 12 2.783 -8.657 4.507 1.00 0.00 C ATOM 119 O LYS A 12 1.788 -8.424 5.170 1.00 0.00 O ATOM 120 CB LYS A 12 2.559 -11.005 3.590 1.00 0.00 C ATOM 121 CG LYS A 12 3.612 -11.398 4.636 1.00 0.00 C ATOM 122 CD LYS A 12 4.514 -12.500 4.074 1.00 0.00 C ATOM 123 CE LYS A 12 5.743 -12.669 4.978 1.00 0.00 C ATOM 124 NZ LYS A 12 6.695 -11.603 4.550 1.00 0.00 N ATOM 0 H LYS A 12 4.509 -10.272 2.388 1.00 0.00 H new ATOM 0 HA LYS A 12 1.831 -9.149 2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.560 -11.205 3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.681 -11.613 2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.211 -10.528 4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.122 -11.745 5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.963 -13.439 4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.827 -12.247 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.476 -12.559 6.029 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.183 -13.659 4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.561 -12.041 4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.254 -11.020 3.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.935 -11.004 5.366 1.00 0.00 H new ATOM 138 N SER A 13 3.960 -8.192 4.857 1.00 0.00 N ATOM 139 CA SER A 13 4.104 -7.356 6.089 1.00 0.00 C ATOM 140 C SER A 13 4.936 -6.099 5.796 1.00 0.00 C ATOM 141 O SER A 13 5.721 -5.660 6.618 1.00 0.00 O ATOM 142 CB SER A 13 4.819 -8.262 7.096 1.00 0.00 C ATOM 143 OG SER A 13 4.269 -8.053 8.389 1.00 0.00 O ATOM 0 H SER A 13 4.825 -8.356 4.342 1.00 0.00 H new ATOM 0 HA SER A 13 3.143 -7.006 6.465 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.708 -9.307 6.806 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.887 -8.045 7.103 1.00 0.00 H new ATOM 0 HG SER A 13 4.724 -8.633 9.035 1.00 0.00 H new ATOM 149 N THR A 14 4.763 -5.506 4.636 1.00 0.00 N ATOM 150 CA THR A 14 5.539 -4.268 4.301 1.00 0.00 C ATOM 151 C THR A 14 5.059 -3.102 5.178 1.00 0.00 C ATOM 152 O THR A 14 3.916 -3.058 5.596 1.00 0.00 O ATOM 153 CB THR A 14 5.263 -3.990 2.815 1.00 0.00 C ATOM 154 OG1 THR A 14 6.112 -2.941 2.369 1.00 0.00 O ATOM 155 CG2 THR A 14 3.801 -3.578 2.615 1.00 0.00 C ATOM 0 H THR A 14 4.121 -5.825 3.910 1.00 0.00 H new ATOM 0 HA THR A 14 6.607 -4.389 4.483 1.00 0.00 H new ATOM 0 HB THR A 14 5.458 -4.896 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.567 -2.194 2.046 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.619 -3.384 1.558 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.147 -4.381 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.595 -2.675 3.190 1.00 0.00 H new ATOM 163 N PHE A 15 5.925 -2.163 5.463 1.00 0.00 N ATOM 164 CA PHE A 15 5.522 -1.006 6.320 1.00 0.00 C ATOM 165 C PHE A 15 5.436 0.278 5.487 1.00 0.00 C ATOM 166 O PHE A 15 6.368 0.645 4.795 1.00 0.00 O ATOM 167 CB PHE A 15 6.623 -0.891 7.377 1.00 0.00 C ATOM 168 CG PHE A 15 6.193 -1.603 8.642 1.00 0.00 C ATOM 169 CD1 PHE A 15 5.016 -1.220 9.299 1.00 0.00 C ATOM 170 CD2 PHE A 15 6.975 -2.643 9.159 1.00 0.00 C ATOM 171 CE1 PHE A 15 4.621 -1.878 10.470 1.00 0.00 C ATOM 172 CE2 PHE A 15 6.580 -3.300 10.331 1.00 0.00 C ATOM 173 CZ PHE A 15 5.403 -2.917 10.986 1.00 0.00 C ATOM 0 H PHE A 15 6.892 -2.147 5.140 1.00 0.00 H new ATOM 0 HA PHE A 15 4.539 -1.152 6.769 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.549 -1.326 7.000 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.827 0.158 7.590 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.413 -0.417 8.902 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.883 -2.939 8.654 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.713 -1.584 10.975 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.183 -4.102 10.730 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.099 -3.424 11.890 1.00 0.00 H new ATOM 183 N CYS A 16 4.321 0.966 5.558 1.00 0.00 N ATOM 184 CA CYS A 16 4.158 2.234 4.780 1.00 0.00 C ATOM 185 C CYS A 16 4.317 3.447 5.713 1.00 0.00 C ATOM 186 O CYS A 16 4.941 3.356 6.754 1.00 0.00 O ATOM 187 CB CYS A 16 2.737 2.164 4.205 1.00 0.00 C ATOM 188 SG CYS A 16 2.737 2.823 2.518 1.00 0.00 S ATOM 0 H CYS A 16 3.514 0.702 6.124 1.00 0.00 H new ATOM 0 HA CYS A 16 4.905 2.343 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.384 1.133 4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.051 2.736 4.830 1.00 0.00 H new ATOM 193 N CYS A 17 3.764 4.581 5.349 1.00 0.00 N ATOM 194 CA CYS A 17 3.891 5.792 6.216 1.00 0.00 C ATOM 195 C CYS A 17 2.697 5.892 7.173 1.00 0.00 C ATOM 196 O CYS A 17 2.838 5.729 8.370 1.00 0.00 O ATOM 197 CB CYS A 17 3.918 6.982 5.250 1.00 0.00 C ATOM 198 SG CYS A 17 5.241 8.119 5.730 1.00 0.00 S ATOM 0 H CYS A 17 3.231 4.718 4.490 1.00 0.00 H new ATOM 0 HA CYS A 17 4.787 5.759 6.836 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.077 6.632 4.230 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.958 7.498 5.264 1.00 0.00 H new ATOM 203 N SER A 18 1.525 6.160 6.652 1.00 0.00 N ATOM 204 CA SER A 18 0.313 6.278 7.524 1.00 0.00 C ATOM 205 C SER A 18 -0.958 6.331 6.669 1.00 0.00 C ATOM 206 O SER A 18 -1.068 7.129 5.757 1.00 0.00 O ATOM 207 CB SER A 18 0.492 7.590 8.292 1.00 0.00 C ATOM 208 OG SER A 18 0.709 8.655 7.372 1.00 0.00 O ATOM 0 H SER A 18 1.354 6.303 5.657 1.00 0.00 H new ATOM 0 HA SER A 18 0.211 5.424 8.194 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.392 7.793 8.897 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.336 7.510 8.977 1.00 0.00 H new ATOM 0 HG SER A 18 0.275 8.444 6.519 1.00 0.00 H new ATOM 214 N GLY A 19 -1.918 5.488 6.960 1.00 0.00 N ATOM 215 CA GLY A 19 -3.187 5.485 6.167 1.00 0.00 C ATOM 216 C GLY A 19 -2.941 4.879 4.779 1.00 0.00 C ATOM 217 O GLY A 19 -3.689 5.126 3.851 1.00 0.00 O ATOM 0 H GLY A 19 -1.878 4.801 7.713 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.951 4.912 6.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.564 6.503 6.066 1.00 0.00 H new ATOM 221 N TYR A 20 -1.903 4.088 4.626 1.00 0.00 N ATOM 222 CA TYR A 20 -1.615 3.467 3.297 1.00 0.00 C ATOM 223 C TYR A 20 -1.364 1.964 3.461 1.00 0.00 C ATOM 224 O TYR A 20 -0.597 1.544 4.307 1.00 0.00 O ATOM 225 CB TYR A 20 -0.353 4.167 2.781 1.00 0.00 C ATOM 226 CG TYR A 20 -0.661 5.609 2.434 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.704 5.914 1.549 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.101 6.639 2.998 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.984 7.248 1.230 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.179 7.972 2.678 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.222 8.278 1.794 1.00 0.00 C ATOM 232 OH TYR A 20 -1.498 9.592 1.479 1.00 0.00 O ATOM 0 H TYR A 20 -1.244 3.847 5.366 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.449 3.581 2.605 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.430 4.127 3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.027 3.647 1.902 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.292 5.120 1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.905 6.405 3.680 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.788 7.483 0.548 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.410 8.766 3.113 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.877 10.180 1.957 1.00 0.00 H new ATOM 242 N ASN A 21 -2.006 1.154 2.658 1.00 0.00 N ATOM 243 CA ASN A 21 -1.811 -0.325 2.759 1.00 0.00 C ATOM 244 C ASN A 21 -1.219 -0.874 1.458 1.00 0.00 C ATOM 245 O ASN A 21 -1.222 -0.211 0.443 1.00 0.00 O ATOM 246 CB ASN A 21 -3.212 -0.892 2.998 1.00 0.00 C ATOM 247 CG ASN A 21 -3.107 -2.267 3.659 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.191 -3.280 2.994 1.00 0.00 O ATOM 249 ND2 ASN A 21 -2.926 -2.345 4.949 1.00 0.00 N ATOM 0 H ASN A 21 -2.659 1.454 1.934 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.120 -0.598 3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.785 -0.216 3.633 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.748 -0.973 2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.855 -3.257 5.400 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.856 -1.494 5.506 1.00 0.00 H new ATOM 256 N CYS A 22 -0.710 -2.077 1.481 1.00 0.00 N ATOM 257 CA CYS A 22 -0.111 -2.660 0.242 1.00 0.00 C ATOM 258 C CYS A 22 -1.178 -3.392 -0.580 1.00 0.00 C ATOM 259 O CYS A 22 -2.011 -4.102 -0.047 1.00 0.00 O ATOM 260 CB CYS A 22 0.952 -3.641 0.743 1.00 0.00 C ATOM 261 SG CYS A 22 1.635 -4.565 -0.656 1.00 0.00 S ATOM 0 H CYS A 22 -0.682 -2.681 2.302 1.00 0.00 H new ATOM 0 HA CYS A 22 0.312 -1.895 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.747 -3.100 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.514 -4.329 1.467 1.00 0.00 H new ATOM 266 N SER A 23 -1.152 -3.217 -1.878 1.00 0.00 N ATOM 267 CA SER A 23 -2.154 -3.892 -2.756 1.00 0.00 C ATOM 268 C SER A 23 -1.483 -5.027 -3.545 1.00 0.00 C ATOM 269 O SER A 23 -0.403 -4.852 -4.073 1.00 0.00 O ATOM 270 CB SER A 23 -2.651 -2.796 -3.703 1.00 0.00 C ATOM 271 OG SER A 23 -4.063 -2.678 -3.584 1.00 0.00 O ATOM 0 H SER A 23 -0.476 -2.632 -2.369 1.00 0.00 H new ATOM 0 HA SER A 23 -2.970 -4.339 -2.189 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.173 -1.846 -3.461 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.380 -3.037 -4.731 1.00 0.00 H new ATOM 0 HG SER A 23 -4.366 -1.878 -4.062 1.00 0.00 H new ATOM 277 N PRO A 24 -2.146 -6.160 -3.594 1.00 0.00 N ATOM 278 CA PRO A 24 -1.598 -7.334 -4.326 1.00 0.00 C ATOM 279 C PRO A 24 -1.750 -7.158 -5.845 1.00 0.00 C ATOM 280 O PRO A 24 -0.914 -7.596 -6.612 1.00 0.00 O ATOM 281 CB PRO A 24 -2.455 -8.495 -3.830 1.00 0.00 C ATOM 282 CG PRO A 24 -3.745 -7.874 -3.394 1.00 0.00 C ATOM 283 CD PRO A 24 -3.448 -6.456 -2.978 1.00 0.00 C ATOM 0 HA PRO A 24 -0.533 -7.482 -4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.618 -9.229 -4.619 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.971 -9.017 -3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.472 -7.891 -4.206 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.179 -8.434 -2.565 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.219 -5.769 -3.328 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.405 -6.361 -1.893 1.00 0.00 H new ATOM 291 N THR A 25 -2.813 -6.527 -6.279 1.00 0.00 N ATOM 292 CA THR A 25 -3.034 -6.326 -7.747 1.00 0.00 C ATOM 293 C THR A 25 -2.112 -5.225 -8.289 1.00 0.00 C ATOM 294 O THR A 25 -1.646 -5.294 -9.410 1.00 0.00 O ATOM 295 CB THR A 25 -4.505 -5.905 -7.875 1.00 0.00 C ATOM 296 OG1 THR A 25 -5.330 -6.874 -7.245 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.889 -5.792 -9.353 1.00 0.00 C ATOM 0 H THR A 25 -3.541 -6.140 -5.678 1.00 0.00 H new ATOM 0 HA THR A 25 -2.813 -7.228 -8.318 1.00 0.00 H new ATOM 0 HB THR A 25 -4.644 -4.937 -7.394 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.269 -6.606 -7.325 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.934 -5.493 -9.436 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.259 -5.046 -9.837 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.748 -6.757 -9.840 1.00 0.00 H new ATOM 305 N TRP A 26 -1.856 -4.211 -7.503 1.00 0.00 N ATOM 306 CA TRP A 26 -0.971 -3.093 -7.968 1.00 0.00 C ATOM 307 C TRP A 26 0.463 -3.282 -7.446 1.00 0.00 C ATOM 308 O TRP A 26 1.400 -2.725 -7.986 1.00 0.00 O ATOM 309 CB TRP A 26 -1.596 -1.819 -7.391 1.00 0.00 C ATOM 310 CG TRP A 26 -3.057 -1.774 -7.723 1.00 0.00 C ATOM 311 CD1 TRP A 26 -4.050 -2.185 -6.901 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.703 -1.307 -8.943 1.00 0.00 C ATOM 313 NE1 TRP A 26 -5.262 -2.002 -7.538 1.00 0.00 N ATOM 314 CE2 TRP A 26 -5.101 -1.461 -8.798 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.217 -0.769 -10.148 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.987 -1.096 -9.812 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.105 -0.401 -11.171 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.487 -0.563 -11.004 1.00 0.00 C ATOM 0 H TRP A 26 -2.221 -4.106 -6.556 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.902 -3.054 -9.055 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.459 -1.793 -6.310 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.094 -0.941 -7.797 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.917 -2.590 -5.909 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -6.166 -2.238 -7.128 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.154 -0.638 -10.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -7.051 -1.224 -9.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.721 0.010 -12.093 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.165 -0.277 -11.795 1.00 0.00 H new ATOM 329 N LYS A 27 0.633 -4.072 -6.408 1.00 0.00 N ATOM 330 CA LYS A 27 1.995 -4.333 -5.831 1.00 0.00 C ATOM 331 C LYS A 27 2.594 -3.086 -5.155 1.00 0.00 C ATOM 332 O LYS A 27 3.765 -3.073 -4.819 1.00 0.00 O ATOM 333 CB LYS A 27 2.865 -4.782 -7.014 1.00 0.00 C ATOM 334 CG LYS A 27 3.767 -5.944 -6.582 1.00 0.00 C ATOM 335 CD LYS A 27 2.908 -7.162 -6.228 1.00 0.00 C ATOM 336 CE LYS A 27 3.808 -8.388 -6.044 1.00 0.00 C ATOM 337 NZ LYS A 27 3.524 -9.266 -7.215 1.00 0.00 N ATOM 0 H LYS A 27 -0.127 -4.555 -5.929 1.00 0.00 H new ATOM 0 HA LYS A 27 1.942 -5.089 -5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.232 -5.090 -7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.473 -3.949 -7.367 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.460 -6.197 -7.385 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.369 -5.649 -5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.346 -6.970 -5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.180 -7.348 -7.017 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.859 -8.102 -6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.589 -8.900 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.106 -10.125 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.518 -9.529 -7.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.749 -8.757 -8.093 1.00 0.00 H new ATOM 351 N TRP A 28 1.816 -2.052 -4.920 1.00 0.00 N ATOM 352 CA TRP A 28 2.381 -0.847 -4.234 1.00 0.00 C ATOM 353 C TRP A 28 1.426 -0.349 -3.138 1.00 0.00 C ATOM 354 O TRP A 28 0.271 -0.732 -3.084 1.00 0.00 O ATOM 355 CB TRP A 28 2.618 0.214 -5.328 1.00 0.00 C ATOM 356 CG TRP A 28 1.338 0.663 -5.973 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.271 1.186 -5.327 1.00 0.00 C ATOM 358 CD2 TRP A 28 0.995 0.667 -7.390 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.706 1.499 -6.255 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.308 1.198 -7.538 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.680 0.259 -8.547 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.908 1.321 -8.791 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.078 0.383 -9.810 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.214 0.912 -9.931 1.00 0.00 C ATOM 0 H TRP A 28 0.829 -1.992 -5.170 1.00 0.00 H new ATOM 0 HA TRP A 28 3.319 -1.077 -3.730 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.124 1.075 -4.892 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.282 -0.195 -6.090 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.194 1.335 -4.260 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.612 1.904 -6.017 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.675 -0.152 -8.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.904 1.730 -8.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.614 0.069 -10.693 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.672 1.003 -10.905 1.00 0.00 H new ATOM 375 N CYS A 29 1.914 0.486 -2.252 1.00 0.00 N ATOM 376 CA CYS A 29 1.059 1.002 -1.137 1.00 0.00 C ATOM 377 C CYS A 29 -0.036 1.931 -1.677 1.00 0.00 C ATOM 378 O CYS A 29 0.203 2.756 -2.534 1.00 0.00 O ATOM 379 CB CYS A 29 2.017 1.769 -0.221 1.00 0.00 C ATOM 380 SG CYS A 29 1.479 1.612 1.500 1.00 0.00 S ATOM 0 H CYS A 29 2.873 0.834 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 29 0.548 0.196 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.029 1.381 -0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.046 2.820 -0.508 1.00 0.00 H new ATOM 385 N VAL A 30 -1.234 1.796 -1.166 1.00 0.00 N ATOM 386 CA VAL A 30 -2.370 2.655 -1.622 1.00 0.00 C ATOM 387 C VAL A 30 -3.169 3.135 -0.404 1.00 0.00 C ATOM 388 O VAL A 30 -2.808 2.863 0.721 1.00 0.00 O ATOM 389 CB VAL A 30 -3.237 1.753 -2.516 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.397 1.218 -3.676 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.784 0.572 -1.701 1.00 0.00 C ATOM 0 H VAL A 30 -1.476 1.118 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.031 3.539 -2.162 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.070 2.339 -2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.014 0.579 -4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.017 2.053 -4.265 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.560 0.640 -3.283 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.397 -0.061 -2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.954 -0.011 -1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.391 0.948 -0.877 1.00 0.00 H new ATOM 401 N TYR A 31 -4.250 3.839 -0.617 1.00 0.00 N ATOM 402 CA TYR A 31 -5.065 4.324 0.541 1.00 0.00 C ATOM 403 C TYR A 31 -5.778 3.148 1.221 1.00 0.00 C ATOM 404 O TYR A 31 -6.307 2.269 0.565 1.00 0.00 O ATOM 405 CB TYR A 31 -6.082 5.300 -0.057 1.00 0.00 C ATOM 406 CG TYR A 31 -5.863 6.675 0.529 1.00 0.00 C ATOM 407 CD1 TYR A 31 -6.146 6.916 1.880 1.00 0.00 C ATOM 408 CD2 TYR A 31 -5.372 7.708 -0.277 1.00 0.00 C ATOM 409 CE1 TYR A 31 -5.939 8.189 2.422 1.00 0.00 C ATOM 410 CE2 TYR A 31 -5.166 8.983 0.265 1.00 0.00 C ATOM 411 CZ TYR A 31 -5.448 9.223 1.615 1.00 0.00 C ATOM 412 OH TYR A 31 -5.244 10.478 2.151 1.00 0.00 O ATOM 0 H TYR A 31 -4.604 4.099 -1.537 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.448 4.802 1.302 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.976 5.334 -1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.096 4.960 0.154 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.524 6.119 2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.152 7.522 -1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.158 8.374 3.463 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.790 9.781 -0.358 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.900 11.078 1.457 1.00 0.00 H new ATOM 422 N ALA A 32 -5.794 3.128 2.532 1.00 0.00 N ATOM 423 CA ALA A 32 -6.470 2.012 3.264 1.00 0.00 C ATOM 424 C ALA A 32 -7.787 2.504 3.876 1.00 0.00 C ATOM 425 O ALA A 32 -7.799 3.388 4.714 1.00 0.00 O ATOM 426 CB ALA A 32 -5.488 1.600 4.363 1.00 0.00 C ATOM 0 H ALA A 32 -5.367 3.838 3.127 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.715 1.178 2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.915 0.783 4.945 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.552 1.273 3.911 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.297 2.450 5.018 1.00 0.00 H new ATOM 432 N ARG A 33 -8.896 1.938 3.463 1.00 0.00 N ATOM 433 CA ARG A 33 -10.215 2.373 4.018 1.00 0.00 C ATOM 434 C ARG A 33 -11.317 1.363 3.658 1.00 0.00 C ATOM 435 O ARG A 33 -11.226 0.677 2.656 1.00 0.00 O ATOM 436 CB ARG A 33 -10.496 3.736 3.369 1.00 0.00 C ATOM 437 CG ARG A 33 -10.718 3.566 1.861 1.00 0.00 C ATOM 438 CD ARG A 33 -12.221 3.533 1.563 1.00 0.00 C ATOM 439 NE ARG A 33 -12.382 4.307 0.301 1.00 0.00 N ATOM 440 CZ ARG A 33 -12.208 3.718 -0.853 1.00 0.00 C ATOM 441 NH1 ARG A 33 -13.199 3.072 -1.412 1.00 0.00 N ATOM 442 NH2 ARG A 33 -11.044 3.776 -1.445 1.00 0.00 N ATOM 0 H ARG A 33 -8.944 1.195 2.766 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.196 2.437 5.106 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.376 4.190 3.825 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.660 4.412 3.547 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.248 4.386 1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.248 2.645 1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.578 2.510 1.446 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.794 3.980 2.376 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.628 5.296 0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.106 3.028 -0.947 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.065 2.612 -2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.273 4.280 -1.006 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.906 3.317 -2.345 1.00 0.00 H new ATOM 456 N PRO A 34 -12.328 1.309 4.493 1.00 0.00 N ATOM 457 CA PRO A 34 -13.466 0.378 4.262 1.00 0.00 C ATOM 458 C PRO A 34 -14.330 0.857 3.087 1.00 0.00 C ATOM 459 O PRO A 34 -14.699 2.022 3.076 1.00 0.00 O ATOM 460 CB PRO A 34 -14.246 0.433 5.575 1.00 0.00 C ATOM 461 CG PRO A 34 -13.904 1.760 6.173 1.00 0.00 C ATOM 462 CD PRO A 34 -12.508 2.100 5.720 1.00 0.00 C ATOM 463 OXT PRO A 34 -14.608 0.049 2.217 1.00 0.00 O ATOM 0 HA PRO A 34 -13.146 -0.631 4.004 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -15.318 0.343 5.401 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -13.961 -0.384 6.238 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -14.611 2.523 5.849 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -13.957 1.718 7.261 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -12.400 3.167 5.526 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.768 1.837 6.476 1.00 0.00 H new TER 471 PRO A 34