USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 258 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 MET CE :methyl -171:sc= 0 (180deg=-0.101) USER MOD Single : A 1 MET N :NH3+ -100:sc= 0.107 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0.808 K(o=0.81,f=-3.7!) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 79:sc= 0.376 USER MOD Single : A 19 SER OG : rot 110:sc= 1.25 USER MOD Single : A 20 GLN : amide:sc= -0.482 X(o=-0.48,f=-0.35) USER MOD Single : A 22 SER OG : rot -76:sc= 1.24 USER MOD Single : A 23 SER OG : rot -54:sc= 1.2 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -134:sc= 1.16 (180deg=0.0373) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.551 9.727 -0.282 1.00 0.00 N1+ ATOM 2 CA MET A 1 2.866 10.114 0.277 1.00 0.00 C ATOM 3 C MET A 1 3.964 9.298 -0.395 1.00 0.00 C ATOM 4 O MET A 1 3.686 8.200 -0.879 1.00 0.00 O ATOM 5 CB MET A 1 2.918 9.994 1.812 1.00 0.00 C ATOM 6 CG MET A 1 3.179 8.572 2.344 1.00 0.00 C ATOM 7 SD MET A 1 3.158 8.400 4.152 1.00 0.00 S ATOM 8 CE MET A 1 4.584 9.418 4.619 1.00 0.00 C ATOM 0 H1 MET A 1 1.255 10.428 -0.991 1.00 0.00 H new ATOM 0 H2 MET A 1 1.626 8.792 -0.731 1.00 0.00 H new ATOM 0 H3 MET A 1 0.847 9.689 0.482 1.00 0.00 H new ATOM 0 HA MET A 1 3.028 11.170 0.062 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.699 10.655 2.187 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.973 10.352 2.222 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.429 7.902 1.924 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.148 8.237 1.975 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.796 9.283 5.680 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.453 9.117 4.034 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.361 10.467 4.424 1.00 0.00 H new ATOM 20 N ARG A 2 5.203 9.805 -0.416 1.00 0.00 N ATOM 21 CA ARG A 2 6.359 9.180 -1.090 1.00 0.00 C ATOM 22 C ARG A 2 7.236 8.386 -0.104 1.00 0.00 C ATOM 23 O ARG A 2 6.742 7.930 0.928 1.00 0.00 O ATOM 24 CB ARG A 2 7.094 10.276 -1.899 1.00 0.00 C ATOM 25 CG ARG A 2 7.677 9.757 -3.227 1.00 0.00 C ATOM 26 CD ARG A 2 6.586 9.435 -4.257 1.00 0.00 C ATOM 27 NE ARG A 2 7.142 8.737 -5.418 1.00 0.00 N ATOM 28 CZ ARG A 2 6.469 8.176 -6.402 1.00 0.00 C ATOM 29 NH1 ARG A 2 5.172 8.191 -6.486 1.00 0.00 N ATOM 30 NH2 ARG A 2 7.088 7.564 -7.362 1.00 0.00 N ATOM 0 H ARG A 2 5.440 10.683 0.045 1.00 0.00 H new ATOM 0 HA ARG A 2 6.036 8.419 -1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.402 11.092 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.900 10.689 -1.292 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.354 10.504 -3.640 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.269 8.862 -3.036 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.816 8.819 -3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.104 10.358 -4.581 1.00 0.00 H new ATOM 0 HE ARG A 2 8.159 8.679 -5.471 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.620 8.655 -5.765 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.707 7.739 -7.273 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.107 7.513 -7.361 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.556 7.133 -8.119 1.00 0.00 H new ATOM 44 N LYS A 3 8.517 8.175 -0.441 1.00 0.00 N ATOM 45 CA LYS A 3 9.503 7.353 0.294 1.00 0.00 C ATOM 46 C LYS A 3 9.045 5.891 0.439 1.00 0.00 C ATOM 47 O LYS A 3 8.662 5.424 1.513 1.00 0.00 O ATOM 48 CB LYS A 3 9.932 8.085 1.588 1.00 0.00 C ATOM 49 CG LYS A 3 10.875 7.324 2.541 1.00 0.00 C ATOM 50 CD LYS A 3 12.073 6.646 1.868 1.00 0.00 C ATOM 51 CE LYS A 3 12.991 7.663 1.173 1.00 0.00 C ATOM 52 NZ LYS A 3 14.061 6.982 0.414 1.00 0.00 N1+ ATOM 0 H LYS A 3 8.920 8.594 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 3 10.420 7.248 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.418 9.019 1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.032 8.350 2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.247 8.021 3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.297 6.565 3.069 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.643 6.093 2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.716 5.920 1.137 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.404 8.287 0.499 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.434 8.326 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.666 7.692 -0.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.634 6.406 1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.636 6.368 -0.310 1.00 0.00 H new ATOM 66 N HIS A 4 9.048 5.173 -0.683 1.00 0.00 N ATOM 67 CA HIS A 4 8.563 3.789 -0.811 1.00 0.00 C ATOM 68 C HIS A 4 9.700 2.774 -0.630 1.00 0.00 C ATOM 69 O HIS A 4 10.261 2.268 -1.607 1.00 0.00 O ATOM 70 CB HIS A 4 7.817 3.630 -2.149 1.00 0.00 C ATOM 71 CG HIS A 4 6.615 4.533 -2.314 1.00 0.00 C ATOM 72 ND1 HIS A 4 5.899 4.699 -3.507 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.038 5.300 -1.345 1.00 0.00 C ATOM 74 CE1 HIS A 4 4.914 5.572 -3.226 1.00 0.00 C ATOM 75 NE2 HIS A 4 4.976 5.944 -1.936 1.00 0.00 N ATOM 0 H HIS A 4 9.400 5.548 -1.564 1.00 0.00 H new ATOM 0 HA HIS A 4 7.856 3.577 -0.009 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.515 3.824 -2.964 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.492 2.594 -2.247 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.353 5.385 -0.316 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.179 5.923 -3.935 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.342 6.595 -1.473 1.00 0.00 H new ATOM 83 N LEU A 5 10.084 2.530 0.626 1.00 0.00 N ATOM 84 CA LEU A 5 11.151 1.590 1.012 1.00 0.00 C ATOM 85 C LEU A 5 10.642 0.136 1.204 1.00 0.00 C ATOM 86 O LEU A 5 9.677 -0.282 0.565 1.00 0.00 O ATOM 87 CB LEU A 5 11.943 2.192 2.196 1.00 0.00 C ATOM 88 CG LEU A 5 11.237 2.185 3.568 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.165 1.700 4.677 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.753 3.583 3.943 1.00 0.00 C ATOM 0 H LEU A 5 9.653 2.991 1.427 1.00 0.00 H new ATOM 0 HA LEU A 5 11.858 1.471 0.191 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.882 1.646 2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.198 3.222 1.948 1.00 0.00 H new ATOM 0 HG LEU A 5 10.391 1.504 3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.632 1.709 5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.496 0.685 4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.031 2.359 4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.259 3.549 4.914 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.604 4.262 3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.049 3.938 3.190 1.00 0.00 H new ATOM 102 N GLY A 6 11.286 -0.644 2.075 1.00 0.00 N ATOM 103 CA GLY A 6 11.039 -2.071 2.343 1.00 0.00 C ATOM 104 C GLY A 6 11.008 -2.348 3.848 1.00 0.00 C ATOM 105 O GLY A 6 11.669 -3.258 4.348 1.00 0.00 O ATOM 0 H GLY A 6 12.043 -0.277 2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.092 -2.370 1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.818 -2.673 1.875 1.00 0.00 H new ATOM 109 N GLY A 7 10.320 -1.467 4.572 1.00 0.00 N ATOM 110 CA GLY A 7 10.374 -1.323 6.026 1.00 0.00 C ATOM 111 C GLY A 7 9.091 -0.677 6.544 1.00 0.00 C ATOM 112 O GLY A 7 8.016 -1.013 6.053 1.00 0.00 O ATOM 0 H GLY A 7 9.679 -0.802 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.510 -2.300 6.490 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.234 -0.715 6.306 1.00 0.00 H new ATOM 116 N CYS A 8 9.187 0.329 7.421 1.00 0.00 N ATOM 117 CA CYS A 8 8.028 1.081 7.940 1.00 0.00 C ATOM 118 C CYS A 8 7.024 1.609 6.893 1.00 0.00 C ATOM 119 O CYS A 8 5.858 1.819 7.229 1.00 0.00 O ATOM 120 CB CYS A 8 8.527 2.265 8.775 1.00 0.00 C ATOM 121 SG CYS A 8 9.145 1.700 10.387 1.00 0.00 S ATOM 0 H CYS A 8 10.079 0.651 7.797 1.00 0.00 H new ATOM 0 HA CYS A 8 7.471 0.350 8.526 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.320 2.786 8.238 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.717 2.980 8.921 1.00 0.00 H new ATOM 0 HG CYS A 8 9.564 2.721 11.074 1.00 0.00 H new ATOM 127 N TRP A 9 7.440 1.803 5.636 1.00 0.00 N ATOM 128 CA TRP A 9 6.548 2.116 4.521 1.00 0.00 C ATOM 129 C TRP A 9 5.496 1.026 4.242 1.00 0.00 C ATOM 130 O TRP A 9 4.323 1.319 4.012 1.00 0.00 O ATOM 131 CB TRP A 9 7.409 2.411 3.286 1.00 0.00 C ATOM 132 CG TRP A 9 6.735 2.214 1.972 1.00 0.00 C ATOM 133 CD1 TRP A 9 6.863 1.093 1.233 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.597 2.934 1.405 1.00 0.00 C ATOM 135 NE1 TRP A 9 5.987 1.128 0.164 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.143 2.215 0.256 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.871 4.085 1.780 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.026 2.623 -0.485 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.728 4.486 1.060 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.300 3.750 -0.061 1.00 0.00 C ATOM 0 H TRP A 9 8.421 1.745 5.364 1.00 0.00 H new ATOM 0 HA TRP A 9 5.960 2.994 4.790 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.757 3.442 3.345 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.293 1.774 3.320 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.549 0.286 1.445 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.967 0.442 -0.591 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.196 4.666 2.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 3.727 2.080 -1.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.178 5.362 1.370 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.412 4.052 -0.597 1.00 0.00 H new ATOM 151 N LEU A 10 5.901 -0.246 4.321 1.00 0.00 N ATOM 152 CA LEU A 10 5.062 -1.400 3.998 1.00 0.00 C ATOM 153 C LEU A 10 3.833 -1.487 4.903 1.00 0.00 C ATOM 154 O LEU A 10 2.798 -1.966 4.454 1.00 0.00 O ATOM 155 CB LEU A 10 5.877 -2.699 4.118 1.00 0.00 C ATOM 156 CG LEU A 10 7.082 -2.800 3.170 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.920 -4.032 3.514 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.671 -2.886 1.699 1.00 0.00 C ATOM 0 H LEU A 10 6.842 -0.505 4.618 1.00 0.00 H new ATOM 0 HA LEU A 10 4.717 -1.270 2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.232 -2.794 5.144 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.215 -3.544 3.931 1.00 0.00 H new ATOM 0 HG LEU A 10 7.661 -1.887 3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.771 -4.094 2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.278 -3.953 4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.308 -4.928 3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.562 -2.955 1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.051 -3.769 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.106 -1.995 1.426 1.00 0.00 H new ATOM 170 N ALA A 11 3.904 -0.972 6.133 1.00 0.00 N ATOM 171 CA ALA A 11 2.781 -0.928 7.064 1.00 0.00 C ATOM 172 C ALA A 11 1.548 -0.209 6.472 1.00 0.00 C ATOM 173 O ALA A 11 0.421 -0.676 6.648 1.00 0.00 O ATOM 174 CB ALA A 11 3.274 -0.252 8.347 1.00 0.00 C ATOM 0 H ALA A 11 4.760 -0.568 6.513 1.00 0.00 H new ATOM 0 HA ALA A 11 2.442 -1.942 7.276 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.458 -0.202 9.068 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.097 -0.829 8.769 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.618 0.756 8.118 1.00 0.00 H new ATOM 180 N ILE A 12 1.771 0.876 5.716 1.00 0.00 N ATOM 181 CA ILE A 12 0.727 1.676 5.046 1.00 0.00 C ATOM 182 C ILE A 12 0.114 0.918 3.859 1.00 0.00 C ATOM 183 O ILE A 12 -1.097 0.982 3.637 1.00 0.00 O ATOM 184 CB ILE A 12 1.328 3.026 4.589 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.779 3.874 5.803 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.361 3.868 3.735 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.188 4.433 5.604 1.00 0.00 C ATOM 0 H ILE A 12 2.711 1.235 5.547 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.078 1.864 5.756 1.00 0.00 H new ATOM 0 HB ILE A 12 2.185 2.764 3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.079 4.695 5.955 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.753 3.263 6.705 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.846 4.801 3.449 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.088 3.311 2.839 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.537 4.088 4.313 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.472 5.023 6.475 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.892 3.610 5.478 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.207 5.065 4.716 1.00 0.00 H new ATOM 199 N VAL A 13 0.944 0.168 3.120 1.00 0.00 N ATOM 200 CA VAL A 13 0.501 -0.724 2.041 1.00 0.00 C ATOM 201 C VAL A 13 -0.282 -1.920 2.560 1.00 0.00 C ATOM 202 O VAL A 13 -1.358 -2.214 2.059 1.00 0.00 O ATOM 203 CB VAL A 13 1.671 -1.194 1.152 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.148 -1.800 -0.155 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.638 -0.060 0.795 1.00 0.00 C ATOM 0 H VAL A 13 1.955 0.164 3.257 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.171 -0.128 1.424 1.00 0.00 H new ATOM 0 HB VAL A 13 2.209 -1.940 1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.989 -2.125 -0.767 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.511 -2.655 0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.572 -1.051 -0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.440 -0.450 0.169 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.101 0.719 0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.061 0.358 1.708 1.00 0.00 H new ATOM 215 N CYS A 14 0.206 -2.575 3.612 1.00 0.00 N ATOM 216 CA CYS A 14 -0.423 -3.729 4.247 1.00 0.00 C ATOM 217 C CYS A 14 -1.865 -3.471 4.666 1.00 0.00 C ATOM 218 O CYS A 14 -2.779 -4.198 4.287 1.00 0.00 O ATOM 219 CB CYS A 14 0.407 -4.109 5.472 1.00 0.00 C ATOM 220 SG CYS A 14 1.946 -4.920 4.956 1.00 0.00 S ATOM 0 H CYS A 14 1.082 -2.306 4.061 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.455 -4.538 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.635 -3.218 6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.166 -4.776 6.117 1.00 0.00 H new ATOM 0 HG CYS A 14 2.798 -4.022 4.559 1.00 0.00 H new ATOM 226 N VAL A 15 -2.084 -2.401 5.425 1.00 0.00 N ATOM 227 CA VAL A 15 -3.420 -2.072 5.918 1.00 0.00 C ATOM 228 C VAL A 15 -4.397 -1.661 4.827 1.00 0.00 C ATOM 229 O VAL A 15 -5.573 -2.016 4.891 1.00 0.00 O ATOM 230 CB VAL A 15 -3.300 -1.060 7.046 1.00 0.00 C ATOM 231 CG1 VAL A 15 -2.854 0.324 6.571 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.646 -0.911 7.756 1.00 0.00 C ATOM 0 H VAL A 15 -1.356 -1.747 5.712 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.869 -2.981 6.318 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.535 -1.446 7.720 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.788 0.998 7.425 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.877 0.247 6.093 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.578 0.714 5.856 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.553 -0.184 8.563 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.397 -0.568 7.044 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.949 -1.874 8.168 1.00 0.00 H new ATOM 242 N LEU A 16 -3.899 -1.012 3.775 1.00 0.00 N ATOM 243 CA LEU A 16 -4.666 -0.788 2.558 1.00 0.00 C ATOM 244 C LEU A 16 -5.000 -2.149 1.921 1.00 0.00 C ATOM 245 O LEU A 16 -6.150 -2.406 1.573 1.00 0.00 O ATOM 246 CB LEU A 16 -3.814 0.126 1.646 1.00 0.00 C ATOM 247 CG LEU A 16 -4.214 0.184 0.161 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.496 0.989 -0.014 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.110 0.854 -0.659 1.00 0.00 C ATOM 0 H LEU A 16 -2.954 -0.629 3.746 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.619 -0.293 2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.851 1.138 2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.777 -0.204 1.707 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.368 -0.838 -0.185 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.765 1.020 -1.070 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.301 0.519 0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.341 2.004 0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.406 0.889 -1.708 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.950 1.868 -0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.187 0.283 -0.561 1.00 0.00 H new ATOM 261 N LEU A 17 -4.025 -3.055 1.806 1.00 0.00 N ATOM 262 CA LEU A 17 -4.149 -4.227 0.931 1.00 0.00 C ATOM 263 C LEU A 17 -5.197 -5.231 1.408 1.00 0.00 C ATOM 264 O LEU A 17 -5.913 -5.782 0.567 1.00 0.00 O ATOM 265 CB LEU A 17 -2.774 -4.814 0.556 1.00 0.00 C ATOM 266 CG LEU A 17 -2.162 -5.915 1.429 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.720 -7.320 1.161 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.654 -5.995 1.162 1.00 0.00 C ATOM 0 H LEU A 17 -3.139 -3.000 2.308 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.563 -3.885 -0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.851 -5.206 -0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.063 -3.988 0.525 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.408 -5.637 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.232 -8.037 1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.794 -7.327 1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.530 -7.595 0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.216 -6.777 1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.482 -6.226 0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.190 -5.039 1.404 1.00 0.00 H new ATOM 280 N PHE A 18 -5.350 -5.435 2.719 1.00 0.00 N ATOM 281 CA PHE A 18 -6.353 -6.378 3.234 1.00 0.00 C ATOM 282 C PHE A 18 -7.724 -5.680 3.329 1.00 0.00 C ATOM 283 O PHE A 18 -8.771 -6.308 3.149 1.00 0.00 O ATOM 284 CB PHE A 18 -5.893 -6.943 4.580 1.00 0.00 C ATOM 285 CG PHE A 18 -5.952 -6.041 5.792 1.00 0.00 C ATOM 286 CD1 PHE A 18 -7.189 -5.811 6.418 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.770 -5.547 6.369 1.00 0.00 C ATOM 288 CE1 PHE A 18 -7.247 -5.105 7.633 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.823 -4.879 7.606 1.00 0.00 C ATOM 290 CZ PHE A 18 -6.060 -4.650 8.233 1.00 0.00 C ATOM 0 H PHE A 18 -4.800 -4.967 3.439 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.461 -7.219 2.549 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.495 -7.827 4.793 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.863 -7.279 4.465 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.098 -6.178 5.965 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.824 -5.680 5.865 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.200 -4.913 8.103 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.911 -4.541 8.075 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.098 -4.124 9.176 1.00 0.00 H new ATOM 300 N SER A 19 -7.741 -4.363 3.550 1.00 0.00 N ATOM 301 CA SER A 19 -8.960 -3.545 3.584 1.00 0.00 C ATOM 302 C SER A 19 -9.627 -3.450 2.206 1.00 0.00 C ATOM 303 O SER A 19 -10.848 -3.385 2.082 1.00 0.00 O ATOM 304 CB SER A 19 -8.587 -2.155 4.093 1.00 0.00 C ATOM 305 OG SER A 19 -8.164 -2.244 5.438 1.00 0.00 O ATOM 0 H SER A 19 -6.891 -3.823 3.714 1.00 0.00 H new ATOM 0 HA SER A 19 -9.684 -4.015 4.250 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.793 -1.732 3.478 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.443 -1.485 4.013 1.00 0.00 H new ATOM 0 HG SER A 19 -7.201 -2.070 5.490 1.00 0.00 H new ATOM 311 N GLN A 20 -8.819 -3.496 1.149 1.00 0.00 N ATOM 312 CA GLN A 20 -9.273 -3.500 -0.246 1.00 0.00 C ATOM 313 C GLN A 20 -9.656 -4.908 -0.729 1.00 0.00 C ATOM 314 O GLN A 20 -10.673 -5.071 -1.404 1.00 0.00 O ATOM 315 CB GLN A 20 -8.175 -2.903 -1.124 1.00 0.00 C ATOM 316 CG GLN A 20 -7.872 -1.432 -0.790 1.00 0.00 C ATOM 317 CD GLN A 20 -8.887 -0.400 -1.262 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.641 -0.584 -2.210 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.936 0.727 -0.582 1.00 0.00 N ATOM 0 H GLN A 20 -7.804 -3.533 1.238 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.176 -2.894 -0.318 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.265 -3.491 -1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.472 -2.979 -2.170 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.774 -1.342 0.292 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.903 -1.178 -1.220 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.306 0.875 0.206 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.604 1.452 -0.844 1.00 0.00 H new ATOM 328 N LEU A 21 -8.912 -5.941 -0.328 1.00 0.00 N ATOM 329 CA LEU A 21 -9.301 -7.363 -0.450 1.00 0.00 C ATOM 330 C LEU A 21 -10.707 -7.641 0.114 1.00 0.00 C ATOM 331 O LEU A 21 -11.447 -8.461 -0.434 1.00 0.00 O ATOM 332 CB LEU A 21 -8.196 -8.221 0.206 1.00 0.00 C ATOM 333 CG LEU A 21 -8.570 -9.631 0.721 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.317 -10.503 0.780 1.00 0.00 C ATOM 335 CD2 LEU A 21 -9.135 -9.597 2.148 1.00 0.00 C ATOM 0 H LEU A 21 -7.996 -5.817 0.103 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.380 -7.635 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.390 -8.335 -0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.792 -7.657 1.046 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.320 -10.023 0.034 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.582 -11.496 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.883 -10.585 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.591 -10.051 1.456 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.383 -10.610 2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.391 -9.177 2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.033 -8.980 2.169 1.00 0.00 H new ATOM 347 N SER A 22 -11.088 -6.934 1.180 1.00 0.00 N ATOM 348 CA SER A 22 -12.379 -7.056 1.867 1.00 0.00 C ATOM 349 C SER A 22 -13.457 -6.073 1.392 1.00 0.00 C ATOM 350 O SER A 22 -14.582 -6.110 1.879 1.00 0.00 O ATOM 351 CB SER A 22 -12.145 -6.990 3.376 1.00 0.00 C ATOM 352 OG SER A 22 -11.400 -5.856 3.773 1.00 0.00 O ATOM 0 H SER A 22 -10.483 -6.232 1.607 1.00 0.00 H new ATOM 0 HA SER A 22 -12.797 -8.027 1.602 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.108 -6.982 3.887 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.622 -7.891 3.696 1.00 0.00 H new ATOM 0 HG SER A 22 -10.454 -5.996 3.561 1.00 0.00 H new ATOM 358 N SER A 23 -13.154 -5.229 0.404 1.00 0.00 N ATOM 359 CA SER A 23 -14.084 -4.240 -0.182 1.00 0.00 C ATOM 360 C SER A 23 -15.095 -4.805 -1.195 1.00 0.00 C ATOM 361 O SER A 23 -16.041 -4.121 -1.591 1.00 0.00 O ATOM 362 CB SER A 23 -13.264 -3.148 -0.886 1.00 0.00 C ATOM 363 OG SER A 23 -12.730 -3.607 -2.121 1.00 0.00 O ATOM 0 H SER A 23 -12.230 -5.208 -0.028 1.00 0.00 H new ATOM 0 HA SER A 23 -14.671 -3.862 0.655 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.894 -2.277 -1.063 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.451 -2.826 -0.235 1.00 0.00 H new ATOM 0 HG SER A 23 -12.224 -4.433 -1.972 1.00 0.00 H new ATOM 369 N VAL A 24 -14.883 -6.028 -1.688 1.00 0.00 N ATOM 370 CA VAL A 24 -15.418 -6.483 -2.968 1.00 0.00 C ATOM 371 C VAL A 24 -16.908 -6.773 -2.953 1.00 0.00 C ATOM 372 O VAL A 24 -17.606 -6.420 -3.910 1.00 0.00 O ATOM 373 CB VAL A 24 -14.664 -7.744 -3.407 1.00 0.00 C ATOM 374 CG1 VAL A 24 -13.230 -7.404 -3.825 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.608 -8.872 -2.365 1.00 0.00 C ATOM 0 H VAL A 24 -14.330 -6.735 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 24 -15.274 -5.662 -3.670 1.00 0.00 H new ATOM 0 HB VAL A 24 -15.248 -8.121 -4.247 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.715 -8.314 -4.132 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -13.251 -6.700 -4.657 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.702 -6.955 -2.983 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.054 -9.717 -2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.110 -8.512 -1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.621 -9.189 -2.117 1.00 0.00 H new ATOM 385 N LYS A 25 -17.408 -7.358 -1.868 1.00 0.00 N ATOM 386 CA LYS A 25 -18.824 -7.598 -1.611 1.00 0.00 C ATOM 387 C LYS A 25 -19.258 -6.994 -0.269 1.00 0.00 C ATOM 388 O LYS A 25 -20.329 -7.327 0.245 1.00 0.00 O ATOM 389 CB LYS A 25 -19.146 -9.098 -1.765 1.00 0.00 C ATOM 390 CG LYS A 25 -18.463 -10.000 -0.725 1.00 0.00 C ATOM 391 CD LYS A 25 -18.652 -11.482 -1.053 1.00 0.00 C ATOM 392 CE LYS A 25 -18.021 -12.325 0.064 1.00 0.00 C ATOM 393 NZ LYS A 25 -18.062 -13.772 -0.245 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.811 -7.692 -1.111 1.00 0.00 H new ATOM 0 HA LYS A 25 -19.423 -7.079 -2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -20.225 -9.235 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -18.847 -9.422 -2.762 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -17.399 -9.769 -0.685 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -18.872 -9.791 0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -19.713 -11.715 -1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -18.188 -11.718 -2.011 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.987 -12.015 0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -18.547 -12.139 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -17.626 -14.306 0.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -19.050 -14.074 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.538 -13.954 -1.125 1.00 0.00 H new ATOM 407 N ALA A 26 -18.431 -6.123 0.313 1.00 0.00 N ATOM 408 CA ALA A 26 -18.616 -5.596 1.674 1.00 0.00 C ATOM 409 C ALA A 26 -18.042 -4.178 1.858 1.00 0.00 C ATOM 410 O ALA A 26 -17.370 -3.659 0.965 1.00 0.00 O ATOM 411 CB ALA A 26 -17.988 -6.581 2.669 1.00 0.00 C ATOM 0 H ALA A 26 -17.600 -5.756 -0.152 1.00 0.00 H new ATOM 0 HA ALA A 26 -19.686 -5.502 1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -18.117 -6.205 3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -18.476 -7.551 2.577 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -16.925 -6.688 2.454 1.00 0.00 H new ATOM 417 N ARG A 27 -18.273 -3.541 3.020 1.00 0.00 N ATOM 418 CA ARG A 27 -17.744 -2.191 3.315 1.00 0.00 C ATOM 419 C ARG A 27 -16.214 -2.154 3.259 1.00 0.00 C ATOM 420 O ARG A 27 -15.681 -1.269 2.590 1.00 0.00 O ATOM 421 CB ARG A 27 -18.295 -1.618 4.642 1.00 0.00 C ATOM 422 CG ARG A 27 -19.806 -1.352 4.548 1.00 0.00 C ATOM 423 CD ARG A 27 -20.368 -0.463 5.669 1.00 0.00 C ATOM 424 NE ARG A 27 -21.829 -0.348 5.513 1.00 0.00 N ATOM 425 CZ ARG A 27 -22.692 0.434 6.129 1.00 0.00 C ATOM 426 NH1 ARG A 27 -22.360 1.348 6.987 1.00 0.00 N ATOM 427 NH2 ARG A 27 -23.956 0.287 5.876 1.00 0.00 N ATOM 0 H ARG A 27 -18.827 -3.941 3.777 1.00 0.00 H new ATOM 0 HA ARG A 27 -18.106 -1.533 2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -18.096 -2.318 5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.774 -0.692 4.885 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -20.020 -0.883 3.588 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -20.332 -2.307 4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -20.127 -0.890 6.643 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.908 0.524 5.631 1.00 0.00 H new ATOM 0 HE ARG A 27 -22.237 -0.973 4.818 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -21.378 1.495 7.221 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -23.081 1.920 7.428 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -24.264 -0.423 5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -24.642 0.881 6.341 1.00 0.00 H new ATOM 441 N GLY A 28 -15.530 -3.136 3.848 1.00 0.00 N ATOM 442 CA GLY A 28 -14.079 -3.335 3.765 1.00 0.00 C ATOM 443 C GLY A 28 -13.302 -2.191 4.418 1.00 0.00 C ATOM 444 O GLY A 28 -13.255 -2.098 5.643 1.00 0.00 O ATOM 0 H GLY A 28 -15.989 -3.845 4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.814 -4.275 4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.785 -3.422 2.719 1.00 0.00 H new ATOM 448 N ILE A 29 -12.714 -1.338 3.575 1.00 0.00 N ATOM 449 CA ILE A 29 -12.007 -0.088 3.890 1.00 0.00 C ATOM 450 C ILE A 29 -12.716 0.795 4.939 1.00 0.00 C ATOM 451 O ILE A 29 -13.936 0.998 4.903 1.00 0.00 O ATOM 452 CB ILE A 29 -11.695 0.721 2.597 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.792 -0.043 1.248 1.00 0.00 C ATOM 454 CG2 ILE A 29 -10.309 1.373 2.711 1.00 0.00 C ATOM 455 CD1 ILE A 29 -13.222 -0.194 0.710 1.00 0.00 C ATOM 0 H ILE A 29 -12.719 -1.516 2.571 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.069 -0.394 4.353 1.00 0.00 H new ATOM 0 HB ILE A 29 -12.497 1.457 2.551 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.189 0.478 0.504 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.357 -1.034 1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.097 1.938 1.803 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.293 2.046 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.553 0.599 2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -13.200 -0.739 -0.234 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.826 -0.743 1.432 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -13.656 0.793 0.550 1.00 0.00 H new ATOM 467 N LYS A 30 -11.926 1.312 5.888 1.00 0.00 N ATOM 468 CA LYS A 30 -12.355 2.131 7.041 1.00 0.00 C ATOM 469 C LYS A 30 -12.328 3.636 6.798 1.00 0.00 C ATOM 470 O LYS A 30 -13.091 4.330 7.509 1.00 0.00 O ATOM 471 CB LYS A 30 -11.558 1.704 8.299 1.00 0.00 C ATOM 472 CG LYS A 30 -12.253 0.610 9.137 1.00 0.00 C ATOM 473 CD LYS A 30 -12.559 -0.662 8.335 1.00 0.00 C ATOM 474 CE LYS A 30 -13.231 -1.755 9.178 1.00 0.00 C ATOM 475 NZ LYS A 30 -13.524 -2.944 8.342 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -11.576 4.114 5.917 1.00 0.00 O ATOM 0 H LYS A 30 -10.917 1.166 5.877 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.413 1.929 7.205 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.577 1.343 7.991 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.393 2.579 8.927 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.619 0.353 9.985 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.183 1.008 9.543 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.206 -0.409 7.495 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.632 -1.053 7.916 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.581 -2.036 10.006 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.154 -1.372 9.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.494 -3.270 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.431 -2.693 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.853 -3.704 8.573 1.00 0.00 H new TER 490 LYS A 30