USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 237 hydrogens (5 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 NoAdj-H: A 8 SEP H2 : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot -139:sc= 2.2 USER MOD Set 1.2: A 6 CYS SG : rot -18:sc= 0.713 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 83:sc= 0.949 USER MOD Single : A 10 TYR OH : rot 120:sc= -0.205 USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0328) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.506 K(o=0.51,f=-3.7!) USER MOD Single : A 18 LYS NZ :NH3+ -120:sc= 2.02 (180deg=-2.01!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= 2.02 (180deg=1.71) USER MOD Single : A 23 THR OG1 : rot -44:sc= 0.421 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.601 USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= 0.993 (180deg=-0.762) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.577 13.302 12.232 1.00 3.37 N ATOM 2 CA MET A 1 -12.458 13.310 13.224 1.00 2.66 C ATOM 3 C MET A 1 -11.153 12.853 12.560 1.00 2.04 C ATOM 4 O MET A 1 -11.167 12.146 11.571 1.00 2.30 O ATOM 5 CB MET A 1 -12.882 12.320 14.315 1.00 2.95 C ATOM 6 CG MET A 1 -12.477 12.861 15.688 1.00 3.28 C ATOM 7 SD MET A 1 -13.445 14.345 16.061 1.00 4.23 S ATOM 8 CE MET A 1 -13.439 14.176 17.863 1.00 4.85 C ATOM 0 H1 MET A 1 -14.454 13.614 12.696 1.00 3.37 H new ATOM 0 H2 MET A 1 -13.351 13.948 11.449 1.00 3.37 H new ATOM 0 H3 MET A 1 -13.705 12.339 11.861 1.00 3.37 H new ATOM 0 HA MET A 1 -12.275 14.306 13.628 1.00 2.66 H new ATOM 0 HB2 MET A 1 -13.960 12.164 14.279 1.00 2.95 H new ATOM 0 HB3 MET A 1 -12.413 11.351 14.142 1.00 2.95 H new ATOM 0 HG2 MET A 1 -12.644 12.103 16.453 1.00 3.28 H new ATOM 0 HG3 MET A 1 -11.413 13.096 15.699 1.00 3.28 H new ATOM 0 HE1 MET A 1 -13.992 15.003 18.308 1.00 4.85 H new ATOM 0 HE2 MET A 1 -13.910 13.233 18.142 1.00 4.85 H new ATOM 0 HE3 MET A 1 -12.411 14.190 18.226 1.00 4.85 H new ATOM 20 N ILE A 2 -10.027 13.252 13.098 1.00 1.49 N ATOM 21 CA ILE A 2 -8.717 12.839 12.501 1.00 1.05 C ATOM 22 C ILE A 2 -8.094 11.696 13.317 1.00 0.78 C ATOM 23 O ILE A 2 -8.333 11.566 14.504 1.00 0.95 O ATOM 24 CB ILE A 2 -7.838 14.101 12.548 1.00 1.28 C ATOM 25 CG1 ILE A 2 -6.629 13.920 11.625 1.00 1.58 C ATOM 26 CG2 ILE A 2 -7.348 14.355 13.978 1.00 1.54 C ATOM 27 CD1 ILE A 2 -7.046 14.173 10.175 1.00 2.04 C ATOM 0 H ILE A 2 -9.957 13.846 13.925 1.00 1.49 H new ATOM 0 HA ILE A 2 -8.825 12.466 11.483 1.00 1.05 H new ATOM 0 HB ILE A 2 -8.431 14.953 12.217 1.00 1.28 H new ATOM 0 HG12 ILE A 2 -5.834 14.609 11.911 1.00 1.58 H new ATOM 0 HG13 ILE A 2 -6.228 12.912 11.728 1.00 1.58 H new ATOM 0 HG21 ILE A 2 -6.727 15.251 13.996 1.00 1.54 H new ATOM 0 HG22 ILE A 2 -8.205 14.494 14.637 1.00 1.54 H new ATOM 0 HG23 ILE A 2 -6.763 13.501 14.319 1.00 1.54 H new ATOM 0 HD11 ILE A 2 -6.184 14.044 9.521 1.00 2.04 H new ATOM 0 HD12 ILE A 2 -7.826 13.466 9.892 1.00 2.04 H new ATOM 0 HD13 ILE A 2 -7.426 15.190 10.078 1.00 2.04 H new ATOM 39 N SER A 3 -7.300 10.865 12.686 1.00 0.83 N ATOM 40 CA SER A 3 -6.660 9.727 13.421 1.00 0.91 C ATOM 41 C SER A 3 -5.528 10.244 14.321 1.00 0.98 C ATOM 42 O SER A 3 -5.590 10.117 15.529 1.00 1.16 O ATOM 43 CB SER A 3 -6.111 8.801 12.330 1.00 1.02 C ATOM 44 OG SER A 3 -5.138 7.931 12.893 1.00 1.16 O ATOM 0 H SER A 3 -7.067 10.925 11.695 1.00 0.83 H new ATOM 0 HA SER A 3 -7.365 9.208 14.071 1.00 0.91 H new ATOM 0 HB2 SER A 3 -6.921 8.221 11.889 1.00 1.02 H new ATOM 0 HB3 SER A 3 -5.667 9.390 11.528 1.00 1.02 H new ATOM 0 HG SER A 3 -4.381 7.844 12.277 1.00 1.16 H new ATOM 50 N SER A 4 -4.496 10.819 13.736 1.00 1.07 N ATOM 51 CA SER A 4 -3.333 11.361 14.528 1.00 1.40 C ATOM 52 C SER A 4 -2.439 10.239 15.085 1.00 1.61 C ATOM 53 O SER A 4 -1.231 10.375 15.130 1.00 1.92 O ATOM 54 CB SER A 4 -3.943 12.183 15.670 1.00 1.47 C ATOM 55 OG SER A 4 -3.159 13.350 15.877 1.00 1.72 O ATOM 0 H SER A 4 -4.409 10.938 12.727 1.00 1.07 H new ATOM 0 HA SER A 4 -2.688 11.967 13.891 1.00 1.40 H new ATOM 0 HB2 SER A 4 -4.969 12.458 15.428 1.00 1.47 H new ATOM 0 HB3 SER A 4 -3.979 11.588 16.583 1.00 1.47 H new ATOM 0 HG SER A 4 -3.546 13.879 16.605 1.00 1.72 H new ATOM 61 N VAL A 5 -3.011 9.144 15.516 1.00 1.53 N ATOM 62 CA VAL A 5 -2.184 8.026 16.077 1.00 1.83 C ATOM 63 C VAL A 5 -1.630 7.126 14.961 1.00 1.89 C ATOM 64 O VAL A 5 -0.569 6.546 15.096 1.00 2.16 O ATOM 65 CB VAL A 5 -3.135 7.248 16.999 1.00 1.90 C ATOM 66 CG1 VAL A 5 -4.153 6.454 16.171 1.00 1.83 C ATOM 67 CG2 VAL A 5 -2.326 6.280 17.867 1.00 2.28 C ATOM 0 H VAL A 5 -4.016 8.973 15.505 1.00 1.53 H new ATOM 0 HA VAL A 5 -1.312 8.399 16.615 1.00 1.83 H new ATOM 0 HB VAL A 5 -3.668 7.958 17.631 1.00 1.90 H new ATOM 0 HG11 VAL A 5 -4.819 5.908 16.839 1.00 1.83 H new ATOM 0 HG12 VAL A 5 -4.737 7.140 15.557 1.00 1.83 H new ATOM 0 HG13 VAL A 5 -3.627 5.749 15.527 1.00 1.83 H new ATOM 0 HG21 VAL A 5 -3.000 5.728 18.521 1.00 2.28 H new ATOM 0 HG22 VAL A 5 -1.788 5.581 17.227 1.00 2.28 H new ATOM 0 HG23 VAL A 5 -1.613 6.842 18.471 1.00 2.28 H new ATOM 77 N CYS A 6 -2.335 7.005 13.866 1.00 1.71 N ATOM 78 CA CYS A 6 -1.847 6.143 12.747 1.00 1.82 C ATOM 79 C CYS A 6 -2.258 6.729 11.388 1.00 1.64 C ATOM 80 O CYS A 6 -3.355 7.230 11.218 1.00 1.51 O ATOM 81 CB CYS A 6 -2.501 4.775 12.975 1.00 1.98 C ATOM 82 SG CYS A 6 -4.301 4.910 12.822 1.00 1.93 S ATOM 0 H CYS A 6 -3.229 7.466 13.698 1.00 1.71 H new ATOM 0 HA CYS A 6 -0.759 6.073 12.733 1.00 1.82 H new ATOM 0 HB2 CYS A 6 -2.120 4.056 12.250 1.00 1.98 H new ATOM 0 HB3 CYS A 6 -2.240 4.399 13.964 1.00 1.98 H new ATOM 0 HG CYS A 6 -4.654 6.156 12.938 1.00 1.93 H new ATOM 88 N VAL A 7 -1.375 6.672 10.425 1.00 1.69 N ATOM 89 CA VAL A 7 -1.683 7.218 9.072 1.00 1.59 C ATOM 90 C VAL A 7 -1.009 6.351 7.994 1.00 1.51 C ATOM 91 O VAL A 7 -0.522 5.269 8.267 1.00 1.56 O ATOM 92 CB VAL A 7 -1.110 8.644 9.100 1.00 1.64 C ATOM 93 CG1 VAL A 7 0.395 8.621 8.806 1.00 1.63 C ATOM 94 CG2 VAL A 7 -1.822 9.511 8.056 1.00 1.67 C ATOM 0 H VAL A 7 -0.444 6.266 10.521 1.00 1.69 H new ATOM 0 HA VAL A 7 -2.747 7.220 8.837 1.00 1.59 H new ATOM 0 HB VAL A 7 -1.270 9.064 10.093 1.00 1.64 H new ATOM 0 HG11 VAL A 7 0.786 9.638 8.829 1.00 1.63 H new ATOM 0 HG12 VAL A 7 0.904 8.019 9.559 1.00 1.63 H new ATOM 0 HG13 VAL A 7 0.567 8.189 7.820 1.00 1.63 H new ATOM 0 HG21 VAL A 7 -1.412 10.521 8.080 1.00 1.67 H new ATOM 0 HG22 VAL A 7 -1.673 9.083 7.065 1.00 1.67 H new ATOM 0 HG23 VAL A 7 -2.888 9.547 8.279 1.00 1.67 H new HETATM 104 N SEP A 8 -0.981 6.820 6.777 1.00 1.46 N HETATM 105 CA SEP A 8 -0.342 6.034 5.675 1.00 1.43 C HETATM 106 CB SEP A 8 -1.338 6.061 4.505 1.00 1.51 C HETATM 107 OG SEP A 8 -1.986 7.341 4.435 1.00 1.57 O HETATM 108 C SEP A 8 0.999 6.665 5.274 1.00 1.31 C HETATM 109 O SEP A 8 2.040 6.136 5.601 1.00 1.32 O HETATM 110 P SEP A 8 -3.584 7.462 4.601 1.00 1.81 P HETATM 111 O1P SEP A 8 -4.221 6.575 3.603 1.00 2.11 O HETATM 112 O2P SEP A 8 -3.910 7.315 6.036 1.00 1.79 O HETATM 113 O3P SEP A 8 -3.866 8.986 4.174 1.00 2.19 O HETATM 0 HB3 SEP A 8 -0.817 5.857 3.570 1.00 1.51 H new HETATM 0 HB2 SEP A 8 -2.082 5.275 4.633 1.00 1.51 H new HETATM 0 HA SEP A 8 -0.126 5.011 5.982 1.00 1.43 H new HETATM 0 H SEP A 8 -1.902 7.236 6.639 1.00 1.46 H new ATOM 119 N SER A 9 0.948 7.794 4.581 1.00 1.27 N ATOM 120 CA SER A 9 2.169 8.559 4.102 1.00 1.21 C ATOM 121 C SER A 9 1.986 8.955 2.637 1.00 1.16 C ATOM 122 O SER A 9 1.703 8.119 1.804 1.00 1.12 O ATOM 123 CB SER A 9 3.399 7.653 4.194 1.00 1.19 C ATOM 124 OG SER A 9 3.959 7.744 5.497 1.00 1.29 O ATOM 0 H SER A 9 0.068 8.236 4.316 1.00 1.27 H new ATOM 0 HA SER A 9 2.297 9.447 4.721 1.00 1.21 H new ATOM 0 HB2 SER A 9 3.121 6.622 3.977 1.00 1.19 H new ATOM 0 HB3 SER A 9 4.137 7.947 3.448 1.00 1.19 H new ATOM 0 HG SER A 9 3.471 7.151 6.105 1.00 1.29 H new ATOM 130 N TYR A 10 2.174 10.224 2.339 1.00 1.18 N ATOM 131 CA TYR A 10 2.052 10.771 0.938 1.00 1.17 C ATOM 132 C TYR A 10 0.962 10.061 0.095 1.00 1.15 C ATOM 133 O TYR A 10 0.068 9.419 0.614 1.00 1.19 O ATOM 134 CB TYR A 10 3.477 10.619 0.344 1.00 1.09 C ATOM 135 CG TYR A 10 3.662 9.298 -0.373 1.00 0.97 C ATOM 136 CD1 TYR A 10 3.889 8.125 0.353 1.00 0.96 C ATOM 137 CD2 TYR A 10 3.615 9.256 -1.768 1.00 0.92 C ATOM 138 CE1 TYR A 10 4.063 6.909 -0.318 1.00 0.91 C ATOM 139 CE2 TYR A 10 3.789 8.043 -2.439 1.00 0.85 C ATOM 140 CZ TYR A 10 4.012 6.868 -1.714 1.00 0.85 C ATOM 141 OH TYR A 10 4.180 5.671 -2.376 1.00 0.86 O ATOM 0 H TYR A 10 2.416 10.930 3.034 1.00 1.18 H new ATOM 0 HA TYR A 10 1.717 11.808 0.936 1.00 1.17 H new ATOM 0 HB2 TYR A 10 3.668 11.437 -0.351 1.00 1.09 H new ATOM 0 HB3 TYR A 10 4.213 10.702 1.144 1.00 1.09 H new ATOM 0 HD1 TYR A 10 3.930 8.157 1.432 1.00 0.96 H new ATOM 0 HD2 TYR A 10 3.444 10.163 -2.329 1.00 0.92 H new ATOM 0 HE1 TYR A 10 4.237 6.003 0.243 1.00 0.91 H new ATOM 0 HE2 TYR A 10 3.751 8.013 -3.518 1.00 0.85 H new ATOM 0 HH TYR A 10 3.378 5.474 -2.904 1.00 0.86 H new ATOM 151 N ARG A 11 1.019 10.203 -1.206 1.00 1.12 N ATOM 152 CA ARG A 11 0.003 9.552 -2.088 1.00 1.15 C ATOM 153 C ARG A 11 0.308 8.049 -2.212 1.00 1.07 C ATOM 154 O ARG A 11 0.961 7.472 -1.364 1.00 1.05 O ATOM 155 CB ARG A 11 0.155 10.265 -3.439 1.00 1.14 C ATOM 156 CG ARG A 11 -0.526 11.635 -3.376 1.00 1.36 C ATOM 157 CD ARG A 11 -1.995 11.499 -3.793 1.00 1.53 C ATOM 158 NE ARG A 11 -2.007 11.742 -5.266 1.00 1.88 N ATOM 159 CZ ARG A 11 -2.971 11.261 -6.000 1.00 1.99 C ATOM 160 NH1 ARG A 11 -4.168 11.764 -5.909 1.00 2.18 N ATOM 161 NH2 ARG A 11 -2.734 10.281 -6.823 1.00 2.56 N ATOM 0 H ARG A 11 1.730 10.745 -1.697 1.00 1.12 H new ATOM 0 HA ARG A 11 -1.013 9.632 -1.703 1.00 1.15 H new ATOM 0 HB2 ARG A 11 1.211 10.383 -3.682 1.00 1.14 H new ATOM 0 HB3 ARG A 11 -0.289 9.663 -4.232 1.00 1.14 H new ATOM 0 HG2 ARG A 11 -0.460 12.039 -2.366 1.00 1.36 H new ATOM 0 HG3 ARG A 11 -0.014 12.337 -4.034 1.00 1.36 H new ATOM 0 HD2 ARG A 11 -2.382 10.509 -3.554 1.00 1.53 H new ATOM 0 HD3 ARG A 11 -2.622 12.221 -3.269 1.00 1.53 H new ATOM 0 HE ARG A 11 -1.260 12.285 -5.699 1.00 1.88 H new ATOM 0 HH11 ARG A 11 -4.350 12.533 -5.264 1.00 2.18 H new ATOM 0 HH12 ARG A 11 -4.924 11.389 -6.482 1.00 2.18 H new ATOM 0 HH21 ARG A 11 -1.795 9.890 -6.893 1.00 2.56 H new ATOM 0 HH22 ARG A 11 -3.488 9.904 -7.398 1.00 2.56 H new ATOM 175 N GLY A 12 -0.136 7.411 -3.264 1.00 1.08 N ATOM 176 CA GLY A 12 0.158 5.956 -3.435 1.00 1.08 C ATOM 177 C GLY A 12 1.121 5.794 -4.605 1.00 0.98 C ATOM 178 O GLY A 12 1.078 4.824 -5.335 1.00 1.04 O ATOM 0 H GLY A 12 -0.688 7.833 -4.011 1.00 1.08 H new ATOM 0 HA2 GLY A 12 0.596 5.548 -2.524 1.00 1.08 H new ATOM 0 HA3 GLY A 12 -0.762 5.403 -3.622 1.00 1.08 H new ATOM 182 N ARG A 13 1.979 6.761 -4.789 1.00 0.88 N ATOM 183 CA ARG A 13 2.949 6.717 -5.913 1.00 0.83 C ATOM 184 C ARG A 13 4.392 6.659 -5.386 1.00 0.70 C ATOM 185 O ARG A 13 5.056 7.667 -5.233 1.00 0.63 O ATOM 186 CB ARG A 13 2.682 8.011 -6.698 1.00 0.83 C ATOM 187 CG ARG A 13 2.760 9.239 -5.778 1.00 0.77 C ATOM 188 CD ARG A 13 3.348 10.425 -6.549 1.00 0.83 C ATOM 189 NE ARG A 13 4.826 10.233 -6.482 1.00 0.89 N ATOM 190 CZ ARG A 13 5.513 10.764 -5.512 1.00 0.87 C ATOM 191 NH1 ARG A 13 5.770 12.038 -5.521 1.00 1.06 N ATOM 192 NH2 ARG A 13 5.941 10.019 -4.536 1.00 0.95 N ATOM 0 H ARG A 13 2.047 7.590 -4.198 1.00 0.88 H new ATOM 0 HA ARG A 13 2.830 5.832 -6.538 1.00 0.83 H new ATOM 0 HB2 ARG A 13 3.410 8.109 -7.503 1.00 0.83 H new ATOM 0 HB3 ARG A 13 1.697 7.962 -7.163 1.00 0.83 H new ATOM 0 HG2 ARG A 13 1.767 9.491 -5.407 1.00 0.77 H new ATOM 0 HG3 ARG A 13 3.378 9.015 -4.909 1.00 0.77 H new ATOM 0 HD2 ARG A 13 2.998 10.438 -7.581 1.00 0.83 H new ATOM 0 HD3 ARG A 13 3.052 11.373 -6.100 1.00 0.83 H new ATOM 0 HE ARG A 13 5.300 9.684 -7.199 1.00 0.89 H new ATOM 0 HH11 ARG A 13 5.433 12.621 -6.288 1.00 1.06 H new ATOM 0 HH12 ARG A 13 6.308 12.455 -4.762 1.00 1.06 H new ATOM 0 HH21 ARG A 13 5.738 9.019 -4.531 1.00 0.95 H new ATOM 0 HH22 ARG A 13 6.479 10.434 -3.776 1.00 0.95 H new ATOM 206 N LYS A 14 4.881 5.478 -5.105 1.00 0.75 N ATOM 207 CA LYS A 14 6.280 5.342 -4.586 1.00 0.73 C ATOM 208 C LYS A 14 7.307 5.551 -5.715 1.00 0.72 C ATOM 209 O LYS A 14 8.151 4.712 -5.972 1.00 0.83 O ATOM 210 CB LYS A 14 6.353 3.918 -4.016 1.00 0.92 C ATOM 211 CG LYS A 14 6.165 2.881 -5.133 1.00 1.09 C ATOM 212 CD LYS A 14 5.309 1.719 -4.618 1.00 1.58 C ATOM 213 CE LYS A 14 6.173 0.776 -3.772 1.00 1.83 C ATOM 214 NZ LYS A 14 5.778 1.048 -2.359 1.00 2.53 N ATOM 0 H LYS A 14 4.373 4.600 -5.212 1.00 0.75 H new ATOM 0 HA LYS A 14 6.514 6.091 -3.829 1.00 0.73 H new ATOM 0 HB2 LYS A 14 7.315 3.764 -3.527 1.00 0.92 H new ATOM 0 HB3 LYS A 14 5.584 3.785 -3.255 1.00 0.92 H new ATOM 0 HG2 LYS A 14 5.686 3.344 -5.996 1.00 1.09 H new ATOM 0 HG3 LYS A 14 7.135 2.511 -5.467 1.00 1.09 H new ATOM 0 HD2 LYS A 14 4.480 2.101 -4.022 1.00 1.58 H new ATOM 0 HD3 LYS A 14 4.874 1.175 -5.457 1.00 1.58 H new ATOM 0 HE2 LYS A 14 5.995 -0.266 -4.037 1.00 1.83 H new ATOM 0 HE3 LYS A 14 7.235 0.968 -3.928 1.00 1.83 H new ATOM 0 HZ1 LYS A 14 6.253 0.370 -1.729 1.00 2.53 H new ATOM 0 HZ2 LYS A 14 6.058 2.016 -2.100 1.00 2.53 H new ATOM 0 HZ3 LYS A 14 4.747 0.948 -2.261 1.00 2.53 H new ATOM 228 N SER A 15 7.242 6.676 -6.382 1.00 0.65 N ATOM 229 CA SER A 15 8.201 6.966 -7.490 1.00 0.71 C ATOM 230 C SER A 15 8.316 8.482 -7.697 1.00 0.64 C ATOM 231 O SER A 15 7.322 9.173 -7.833 1.00 0.85 O ATOM 232 CB SER A 15 7.599 6.298 -8.727 1.00 0.91 C ATOM 233 OG SER A 15 8.639 6.007 -9.653 1.00 1.08 O ATOM 0 H SER A 15 6.559 7.412 -6.204 1.00 0.65 H new ATOM 0 HA SER A 15 9.203 6.593 -7.279 1.00 0.71 H new ATOM 0 HB2 SER A 15 7.080 5.382 -8.444 1.00 0.91 H new ATOM 0 HB3 SER A 15 6.860 6.954 -9.186 1.00 0.91 H new ATOM 0 HG SER A 15 8.259 5.577 -10.447 1.00 1.08 H new ATOM 239 N GLY A 16 9.518 9.002 -7.712 1.00 0.70 N ATOM 240 CA GLY A 16 9.701 10.473 -7.902 1.00 0.77 C ATOM 241 C GLY A 16 9.402 11.201 -6.588 1.00 0.73 C ATOM 242 O GLY A 16 8.465 11.970 -6.495 1.00 0.90 O ATOM 0 H GLY A 16 10.381 8.470 -7.601 1.00 0.70 H new ATOM 0 HA2 GLY A 16 10.721 10.684 -8.223 1.00 0.77 H new ATOM 0 HA3 GLY A 16 9.038 10.834 -8.689 1.00 0.77 H new ATOM 246 N ASN A 17 10.193 10.961 -5.572 1.00 0.69 N ATOM 247 CA ASN A 17 9.960 11.637 -4.259 1.00 0.73 C ATOM 248 C ASN A 17 11.020 12.722 -4.023 1.00 0.76 C ATOM 249 O ASN A 17 12.163 12.582 -4.418 1.00 0.83 O ATOM 250 CB ASN A 17 10.074 10.526 -3.209 1.00 0.75 C ATOM 251 CG ASN A 17 8.822 10.521 -2.328 1.00 0.96 C ATOM 252 OD1 ASN A 17 7.849 9.864 -2.640 1.00 1.73 O ATOM 253 ND2 ASN A 17 8.801 11.233 -1.238 1.00 1.23 N ATOM 0 H ASN A 17 10.991 10.326 -5.595 1.00 0.69 H new ATOM 0 HA ASN A 17 8.990 12.132 -4.217 1.00 0.73 H new ATOM 0 HB2 ASN A 17 10.190 9.559 -3.699 1.00 0.75 H new ATOM 0 HB3 ASN A 17 10.962 10.681 -2.596 1.00 0.75 H new ATOM 0 HD21 ASN A 17 7.969 11.238 -0.648 1.00 1.23 H new ATOM 0 HD22 ASN A 17 9.617 11.785 -0.974 1.00 1.23 H new ATOM 260 N LYS A 18 10.644 13.803 -3.388 1.00 0.81 N ATOM 261 CA LYS A 18 11.620 14.908 -3.128 1.00 0.88 C ATOM 262 C LYS A 18 12.642 14.496 -2.055 1.00 1.00 C ATOM 263 O LYS A 18 12.295 13.846 -1.085 1.00 1.09 O ATOM 264 CB LYS A 18 10.766 16.082 -2.637 1.00 0.82 C ATOM 265 CG LYS A 18 10.427 16.995 -3.817 1.00 0.88 C ATOM 266 CD LYS A 18 9.158 17.793 -3.500 1.00 0.87 C ATOM 267 CE LYS A 18 8.341 17.999 -4.782 1.00 1.03 C ATOM 268 NZ LYS A 18 7.683 16.683 -5.056 1.00 1.12 N ATOM 0 H LYS A 18 9.701 13.970 -3.037 1.00 0.81 H new ATOM 0 HA LYS A 18 12.195 15.161 -4.019 1.00 0.88 H new ATOM 0 HB2 LYS A 18 9.851 15.712 -2.175 1.00 0.82 H new ATOM 0 HB3 LYS A 18 11.304 16.642 -1.873 1.00 0.82 H new ATOM 0 HG2 LYS A 18 11.256 17.674 -4.014 1.00 0.88 H new ATOM 0 HG3 LYS A 18 10.280 16.401 -4.719 1.00 0.88 H new ATOM 0 HD2 LYS A 18 8.560 17.264 -2.758 1.00 0.87 H new ATOM 0 HD3 LYS A 18 9.422 18.758 -3.067 1.00 0.87 H new ATOM 0 HE2 LYS A 18 7.600 18.788 -4.652 1.00 1.03 H new ATOM 0 HE3 LYS A 18 8.982 18.297 -5.612 1.00 1.03 H new ATOM 0 HZ1 LYS A 18 7.989 16.329 -5.985 1.00 1.12 H new ATOM 0 HZ2 LYS A 18 7.952 16.000 -4.319 1.00 1.12 H new ATOM 0 HZ3 LYS A 18 6.650 16.804 -5.055 1.00 1.12 H new ATOM 282 N PRO A 19 13.876 14.897 -2.268 1.00 1.12 N ATOM 283 CA PRO A 19 14.939 14.546 -1.278 1.00 1.29 C ATOM 284 C PRO A 19 14.771 15.289 0.070 1.00 1.24 C ATOM 285 O PRO A 19 15.255 14.809 1.078 1.00 1.43 O ATOM 286 CB PRO A 19 16.243 14.928 -1.978 1.00 1.48 C ATOM 287 CG PRO A 19 15.851 15.955 -2.983 1.00 1.43 C ATOM 288 CD PRO A 19 14.456 15.604 -3.427 1.00 1.25 C ATOM 0 HA PRO A 19 14.903 13.491 -1.005 1.00 1.29 H new ATOM 0 HB2 PRO A 19 16.970 15.325 -1.270 1.00 1.48 H new ATOM 0 HB3 PRO A 19 16.703 14.063 -2.456 1.00 1.48 H new ATOM 0 HG2 PRO A 19 15.881 16.954 -2.549 1.00 1.43 H new ATOM 0 HG3 PRO A 19 16.539 15.954 -3.828 1.00 1.43 H new ATOM 0 HD2 PRO A 19 13.882 16.496 -3.678 1.00 1.25 H new ATOM 0 HD3 PRO A 19 14.468 14.972 -4.315 1.00 1.25 H new ATOM 296 N PRO A 20 14.081 16.420 0.072 1.00 1.09 N ATOM 297 CA PRO A 20 13.905 17.114 1.388 1.00 1.20 C ATOM 298 C PRO A 20 12.671 16.576 2.140 1.00 1.25 C ATOM 299 O PRO A 20 12.274 17.127 3.149 1.00 1.42 O ATOM 300 CB PRO A 20 13.709 18.582 1.022 1.00 1.21 C ATOM 301 CG PRO A 20 13.179 18.555 -0.365 1.00 1.06 C ATOM 302 CD PRO A 20 13.800 17.361 -1.032 1.00 1.05 C ATOM 0 HA PRO A 20 14.757 16.956 2.050 1.00 1.20 H new ATOM 0 HB2 PRO A 20 13.012 19.071 1.703 1.00 1.21 H new ATOM 0 HB3 PRO A 20 14.648 19.133 1.077 1.00 1.21 H new ATOM 0 HG2 PRO A 20 12.092 18.478 -0.364 1.00 1.06 H new ATOM 0 HG3 PRO A 20 13.433 19.472 -0.896 1.00 1.06 H new ATOM 0 HD2 PRO A 20 13.124 16.921 -1.765 1.00 1.05 H new ATOM 0 HD3 PRO A 20 14.712 17.633 -1.562 1.00 1.05 H new ATOM 310 N SER A 21 12.065 15.508 1.654 1.00 1.21 N ATOM 311 CA SER A 21 10.855 14.918 2.322 1.00 1.37 C ATOM 312 C SER A 21 9.662 15.889 2.259 1.00 1.34 C ATOM 313 O SER A 21 8.727 15.673 1.514 1.00 1.35 O ATOM 314 CB SER A 21 11.269 14.636 3.772 1.00 1.62 C ATOM 315 OG SER A 21 10.384 13.673 4.332 1.00 1.84 O ATOM 0 H SER A 21 12.364 15.016 0.812 1.00 1.21 H new ATOM 0 HA SER A 21 10.529 14.006 1.822 1.00 1.37 H new ATOM 0 HB2 SER A 21 12.294 14.268 3.805 1.00 1.62 H new ATOM 0 HB3 SER A 21 11.242 15.556 4.356 1.00 1.62 H new ATOM 0 HG SER A 21 10.645 13.488 5.258 1.00 1.84 H new ATOM 321 N LYS A 22 9.687 16.954 3.025 1.00 1.37 N ATOM 322 CA LYS A 22 8.552 17.927 2.995 1.00 1.39 C ATOM 323 C LYS A 22 9.010 19.302 3.506 1.00 1.43 C ATOM 324 O LYS A 22 8.883 19.618 4.675 1.00 1.71 O ATOM 325 CB LYS A 22 7.483 17.327 3.918 1.00 1.73 C ATOM 326 CG LYS A 22 6.130 17.322 3.199 1.00 1.66 C ATOM 327 CD LYS A 22 5.101 18.108 4.021 1.00 1.82 C ATOM 328 CE LYS A 22 5.392 19.612 3.927 1.00 1.61 C ATOM 329 NZ LYS A 22 4.864 20.031 2.594 1.00 1.28 N ATOM 0 H LYS A 22 10.443 17.190 3.668 1.00 1.37 H new ATOM 0 HA LYS A 22 8.171 18.082 1.986 1.00 1.39 H new ATOM 0 HB2 LYS A 22 7.760 16.311 4.201 1.00 1.73 H new ATOM 0 HB3 LYS A 22 7.415 17.907 4.838 1.00 1.73 H new ATOM 0 HG2 LYS A 22 6.233 17.765 2.209 1.00 1.66 H new ATOM 0 HG3 LYS A 22 5.788 16.297 3.056 1.00 1.66 H new ATOM 0 HD2 LYS A 22 4.096 17.900 3.655 1.00 1.82 H new ATOM 0 HD3 LYS A 22 5.134 17.787 5.062 1.00 1.82 H new ATOM 0 HE2 LYS A 22 4.903 20.159 4.734 1.00 1.61 H new ATOM 0 HE3 LYS A 22 6.460 19.812 4.008 1.00 1.61 H new ATOM 0 HZ1 LYS A 22 4.888 21.068 2.521 1.00 1.28 H new ATOM 0 HZ2 LYS A 22 5.452 19.617 1.842 1.00 1.28 H new ATOM 0 HZ3 LYS A 22 3.884 19.700 2.489 1.00 1.28 H new ATOM 343 N THR A 23 9.537 20.120 2.631 1.00 1.24 N ATOM 344 CA THR A 23 10.002 21.482 3.049 1.00 1.41 C ATOM 345 C THR A 23 9.304 22.574 2.217 1.00 1.36 C ATOM 346 O THR A 23 9.784 23.688 2.117 1.00 1.53 O ATOM 347 CB THR A 23 11.516 21.480 2.796 1.00 1.42 C ATOM 348 OG1 THR A 23 12.092 22.652 3.357 1.00 1.75 O ATOM 349 CG2 THR A 23 11.803 21.443 1.291 1.00 1.24 C ATOM 0 H THR A 23 9.667 19.905 1.642 1.00 1.24 H new ATOM 0 HA THR A 23 9.766 21.695 4.092 1.00 1.41 H new ATOM 0 HB THR A 23 11.950 20.596 3.262 1.00 1.42 H new ATOM 0 HG1 THR A 23 11.530 23.426 3.145 1.00 1.75 H new ATOM 0 HG21 THR A 23 12.880 21.442 1.126 1.00 1.24 H new ATOM 0 HG22 THR A 23 11.369 20.541 0.860 1.00 1.24 H new ATOM 0 HG23 THR A 23 11.364 22.320 0.815 1.00 1.24 H new ATOM 357 N CYS A 24 8.179 22.259 1.618 1.00 1.19 N ATOM 358 CA CYS A 24 7.446 23.265 0.789 1.00 1.17 C ATOM 359 C CYS A 24 5.971 22.845 0.642 1.00 1.09 C ATOM 360 O CYS A 24 5.385 22.300 1.561 1.00 1.15 O ATOM 361 CB CYS A 24 8.173 23.247 -0.563 1.00 1.11 C ATOM 362 SG CYS A 24 8.322 24.936 -1.195 1.00 1.51 S ATOM 0 H CYS A 24 7.736 21.342 1.669 1.00 1.19 H new ATOM 0 HA CYS A 24 7.439 24.262 1.229 1.00 1.17 H new ATOM 0 HB2 CYS A 24 9.161 22.802 -0.450 1.00 1.11 H new ATOM 0 HB3 CYS A 24 7.625 22.629 -1.274 1.00 1.11 H new ATOM 0 HG CYS A 24 8.940 24.918 -2.339 1.00 1.51 H new ATOM 368 N LEU A 25 5.366 23.079 -0.499 1.00 1.04 N ATOM 369 CA LEU A 25 3.938 22.674 -0.693 1.00 1.06 C ATOM 370 C LEU A 25 3.782 21.874 -1.996 1.00 0.95 C ATOM 371 O LEU A 25 4.653 21.883 -2.847 1.00 0.94 O ATOM 372 CB LEU A 25 3.092 23.973 -0.715 1.00 1.20 C ATOM 373 CG LEU A 25 3.724 25.111 -1.554 1.00 1.20 C ATOM 374 CD1 LEU A 25 4.903 25.737 -0.803 1.00 1.32 C ATOM 375 CD2 LEU A 25 4.194 24.595 -2.918 1.00 1.11 C ATOM 0 H LEU A 25 5.800 23.533 -1.303 1.00 1.04 H new ATOM 0 HA LEU A 25 3.600 22.025 0.115 1.00 1.06 H new ATOM 0 HB2 LEU A 25 2.103 23.746 -1.113 1.00 1.20 H new ATOM 0 HB3 LEU A 25 2.951 24.322 0.308 1.00 1.20 H new ATOM 0 HG LEU A 25 2.959 25.870 -1.716 1.00 1.20 H new ATOM 0 HD11 LEU A 25 5.336 26.535 -1.406 1.00 1.32 H new ATOM 0 HD12 LEU A 25 4.554 26.147 0.145 1.00 1.32 H new ATOM 0 HD13 LEU A 25 5.659 24.975 -0.613 1.00 1.32 H new ATOM 0 HD21 LEU A 25 4.633 25.415 -3.486 1.00 1.11 H new ATOM 0 HD22 LEU A 25 4.940 23.813 -2.774 1.00 1.11 H new ATOM 0 HD23 LEU A 25 3.344 24.189 -3.466 1.00 1.11 H new ATOM 387 N LYS A 26 2.681 21.171 -2.148 1.00 1.05 N ATOM 388 CA LYS A 26 2.455 20.352 -3.388 1.00 1.12 C ATOM 389 C LYS A 26 3.687 19.483 -3.696 1.00 1.00 C ATOM 390 O LYS A 26 4.129 19.388 -4.828 1.00 1.13 O ATOM 391 CB LYS A 26 2.215 21.377 -4.503 1.00 1.27 C ATOM 392 CG LYS A 26 0.718 21.681 -4.615 1.00 1.52 C ATOM 393 CD LYS A 26 0.366 22.883 -3.731 1.00 1.56 C ATOM 394 CE LYS A 26 -0.374 22.411 -2.473 1.00 1.76 C ATOM 395 NZ LYS A 26 -1.676 21.864 -2.958 1.00 1.98 N ATOM 0 H LYS A 26 1.926 21.129 -1.464 1.00 1.05 H new ATOM 0 HA LYS A 26 1.615 19.666 -3.280 1.00 1.12 H new ATOM 0 HB2 LYS A 26 2.767 22.293 -4.292 1.00 1.27 H new ATOM 0 HB3 LYS A 26 2.589 20.991 -5.451 1.00 1.27 H new ATOM 0 HG2 LYS A 26 0.457 21.891 -5.652 1.00 1.52 H new ATOM 0 HG3 LYS A 26 0.137 20.811 -4.310 1.00 1.52 H new ATOM 0 HD2 LYS A 26 1.274 23.416 -3.450 1.00 1.56 H new ATOM 0 HD3 LYS A 26 -0.256 23.584 -4.287 1.00 1.56 H new ATOM 0 HE2 LYS A 26 0.199 21.650 -1.943 1.00 1.76 H new ATOM 0 HE3 LYS A 26 -0.529 23.235 -1.777 1.00 1.76 H new ATOM 0 HZ1 LYS A 26 -2.372 21.887 -2.185 1.00 1.98 H new ATOM 0 HZ2 LYS A 26 -2.021 22.441 -3.752 1.00 1.98 H new ATOM 0 HZ3 LYS A 26 -1.544 20.883 -3.276 1.00 1.98 H new ATOM 409 N GLU A 27 4.251 18.857 -2.693 1.00 0.94 N ATOM 410 CA GLU A 27 5.460 18.009 -2.920 1.00 0.90 C ATOM 411 C GLU A 27 5.056 16.567 -3.253 1.00 1.00 C ATOM 412 O GLU A 27 5.095 16.161 -4.399 1.00 1.01 O ATOM 413 CB GLU A 27 6.244 18.076 -1.606 1.00 0.87 C ATOM 414 CG GLU A 27 6.818 19.486 -1.430 1.00 0.88 C ATOM 415 CD GLU A 27 7.544 19.586 -0.090 1.00 0.85 C ATOM 416 OE1 GLU A 27 6.866 19.662 0.922 1.00 1.03 O ATOM 417 OE2 GLU A 27 8.764 19.590 -0.093 1.00 0.94 O ATOM 0 H GLU A 27 3.926 18.897 -1.727 1.00 0.94 H new ATOM 0 HA GLU A 27 6.056 18.358 -3.763 1.00 0.90 H new ATOM 0 HB2 GLU A 27 5.593 17.829 -0.768 1.00 0.87 H new ATOM 0 HB3 GLU A 27 7.049 17.341 -1.612 1.00 0.87 H new ATOM 0 HG2 GLU A 27 7.506 19.713 -2.244 1.00 0.88 H new ATOM 0 HG3 GLU A 27 6.016 20.223 -1.475 1.00 0.88 H new ATOM 424 N GLU A 28 4.677 15.790 -2.267 1.00 1.18 N ATOM 425 CA GLU A 28 4.279 14.371 -2.532 1.00 1.34 C ATOM 426 C GLU A 28 2.755 14.218 -2.433 1.00 1.46 C ATOM 427 O GLU A 28 2.133 13.567 -3.253 1.00 1.62 O ATOM 428 CB GLU A 28 4.980 13.548 -1.443 1.00 1.50 C ATOM 429 CG GLU A 28 6.455 13.969 -1.325 1.00 1.40 C ATOM 430 CD GLU A 28 7.142 13.888 -2.694 1.00 1.39 C ATOM 431 OE1 GLU A 28 7.041 12.853 -3.330 1.00 1.75 O ATOM 432 OE2 GLU A 28 7.762 14.866 -3.083 1.00 1.39 O ATOM 0 H GLU A 28 4.626 16.077 -1.290 1.00 1.18 H new ATOM 0 HA GLU A 28 4.563 14.043 -3.532 1.00 1.34 H new ATOM 0 HB2 GLU A 28 4.476 13.692 -0.487 1.00 1.50 H new ATOM 0 HB3 GLU A 28 4.915 12.486 -1.681 1.00 1.50 H new ATOM 0 HG2 GLU A 28 6.520 14.986 -0.937 1.00 1.40 H new ATOM 0 HG3 GLU A 28 6.969 13.323 -0.614 1.00 1.40 H new ATOM 439 N MET A 29 2.151 14.820 -1.439 1.00 1.50 N ATOM 440 CA MET A 29 0.668 14.729 -1.277 1.00 1.70 C ATOM 441 C MET A 29 0.095 16.117 -0.964 1.00 1.67 C ATOM 442 O MET A 29 0.668 16.866 -0.196 1.00 1.71 O ATOM 443 CB MET A 29 0.460 13.775 -0.098 1.00 1.83 C ATOM 444 CG MET A 29 -1.029 13.445 0.044 1.00 2.21 C ATOM 445 SD MET A 29 -1.287 12.467 1.545 1.00 2.82 S ATOM 446 CE MET A 29 -2.989 12.990 1.867 1.00 3.11 C ATOM 0 H MET A 29 2.626 15.375 -0.727 1.00 1.50 H new ATOM 0 HA MET A 29 0.166 14.373 -2.177 1.00 1.70 H new ATOM 0 HB2 MET A 29 1.032 12.860 -0.253 1.00 1.83 H new ATOM 0 HB3 MET A 29 0.830 14.231 0.820 1.00 1.83 H new ATOM 0 HG2 MET A 29 -1.614 14.364 0.090 1.00 2.21 H new ATOM 0 HG3 MET A 29 -1.375 12.891 -0.828 1.00 2.21 H new ATOM 0 HE1 MET A 29 -3.357 12.498 2.767 1.00 3.11 H new ATOM 0 HE2 MET A 29 -3.017 14.071 2.007 1.00 3.11 H new ATOM 0 HE3 MET A 29 -3.620 12.717 1.021 1.00 3.11 H new ATOM 456 N ALA A 30 -1.026 16.457 -1.563 1.00 1.87 N ATOM 457 CA ALA A 30 -1.662 17.797 -1.328 1.00 1.98 C ATOM 458 C ALA A 30 -0.791 18.919 -1.922 1.00 1.76 C ATOM 459 O ALA A 30 -1.024 19.268 -3.069 1.00 1.96 O ATOM 460 CB ALA A 30 -1.802 17.933 0.194 1.00 2.25 C ATOM 461 OXT ALA A 30 0.089 19.414 -1.233 1.00 1.74 O ATOM 0 H ALA A 30 -1.533 15.855 -2.212 1.00 1.87 H new ATOM 0 HA ALA A 30 -2.634 17.878 -1.815 1.00 1.98 H new ATOM 0 HB1 ALA A 30 -2.261 18.892 0.433 1.00 2.25 H new ATOM 0 HB2 ALA A 30 -2.428 17.126 0.575 1.00 2.25 H new ATOM 0 HB3 ALA A 30 -0.817 17.877 0.656 1.00 2.25 H new TER 467 ALA A 30