USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 0 GLY N :NH3+ -117:sc= 0.099 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0458 X(o=-0.046,f=-0.046) USER MOD Single : A 16 ASN : amide:sc= -3.68! C(o=-3.7!,f=-5.9!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= -0.212 (180deg=-0.526) USER MOD Single : A 28 THR OG1 : rot 93:sc= 1.25 USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 2.5 (180deg=2.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -18.315 9.813 5.671 1.00 0.00 N ATOM 2 CA GLY A 0 -18.598 8.408 5.434 1.00 0.00 C ATOM 3 C GLY A 0 -17.717 7.492 6.259 1.00 0.00 C ATOM 4 O GLY A 0 -16.802 7.950 6.944 1.00 0.00 O ATOM 0 H1 GLY A 0 -19.154 10.272 6.078 1.00 0.00 H new ATOM 0 H2 GLY A 0 -17.517 9.900 6.333 1.00 0.00 H new ATOM 0 H3 GLY A 0 -18.070 10.274 4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -19.644 8.207 5.666 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -18.458 8.186 4.376 1.00 0.00 H new ATOM 8 N HIS A 1 -17.990 6.193 6.193 1.00 0.00 N ATOM 9 CA HIS A 1 -17.215 5.209 6.941 1.00 0.00 C ATOM 10 C HIS A 1 -15.733 5.307 6.591 1.00 0.00 C ATOM 11 O HIS A 1 -15.356 5.970 5.626 1.00 0.00 O ATOM 12 CB HIS A 1 -17.728 3.798 6.651 1.00 0.00 C ATOM 13 CG HIS A 1 -17.453 3.336 5.254 1.00 0.00 C ATOM 14 ND1 HIS A 1 -16.591 2.301 4.958 1.00 0.00 N ATOM 15 CD2 HIS A 1 -17.934 3.773 4.066 1.00 0.00 C ATOM 16 CE1 HIS A 1 -16.552 2.123 3.650 1.00 0.00 C ATOM 17 NE2 HIS A 1 -17.359 3.003 3.085 1.00 0.00 N ATOM 0 H HIS A 1 -18.742 5.797 5.629 1.00 0.00 H new ATOM 0 HA HIS A 1 -17.334 5.419 8.004 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.268 3.102 7.352 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.803 3.767 6.830 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -18.639 4.578 3.918 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -15.961 1.383 3.130 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -17.528 3.096 2.083 1.00 0.00 H new ATOM 25 N MET A 2 -14.899 4.641 7.383 1.00 0.00 N ATOM 26 CA MET A 2 -13.458 4.654 7.157 1.00 0.00 C ATOM 27 C MET A 2 -12.967 3.281 6.707 1.00 0.00 C ATOM 28 O MET A 2 -13.608 2.264 6.972 1.00 0.00 O ATOM 29 CB MET A 2 -12.724 5.079 8.430 1.00 0.00 C ATOM 30 CG MET A 2 -13.069 6.486 8.890 1.00 0.00 C ATOM 31 SD MET A 2 -12.135 7.753 8.011 1.00 0.00 S ATOM 32 CE MET A 2 -11.562 8.759 9.378 1.00 0.00 C ATOM 0 H MET A 2 -15.196 4.086 8.186 1.00 0.00 H new ATOM 0 HA MET A 2 -13.245 5.374 6.367 1.00 0.00 H new ATOM 0 HB2 MET A 2 -12.962 4.376 9.228 1.00 0.00 H new ATOM 0 HB3 MET A 2 -11.649 5.015 8.258 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.135 6.660 8.745 1.00 0.00 H new ATOM 0 HG3 MET A 2 -12.874 6.573 9.959 1.00 0.00 H new ATOM 0 HE1 MET A 2 -10.967 9.588 8.995 1.00 0.00 H new ATOM 0 HE2 MET A 2 -12.419 9.150 9.926 1.00 0.00 H new ATOM 0 HE3 MET A 2 -10.951 8.152 10.046 1.00 0.00 H new ATOM 42 N VAL A 3 -11.826 3.260 6.026 1.00 0.00 N ATOM 43 CA VAL A 3 -11.249 2.012 5.540 1.00 0.00 C ATOM 44 C VAL A 3 -10.391 1.349 6.612 1.00 0.00 C ATOM 45 O VAL A 3 -9.515 1.985 7.202 1.00 0.00 O ATOM 46 CB VAL A 3 -10.391 2.243 4.282 1.00 0.00 C ATOM 47 CG1 VAL A 3 -9.848 0.923 3.756 1.00 0.00 C ATOM 48 CG2 VAL A 3 -11.198 2.961 3.212 1.00 0.00 C ATOM 0 H VAL A 3 -11.283 4.093 5.798 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.082 1.355 5.288 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.545 2.875 4.552 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.244 1.106 2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.232 0.452 4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.678 0.264 3.501 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.576 3.116 2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.065 2.357 2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.532 3.925 3.594 1.00 0.00 H new ATOM 58 N ILE A 4 -10.648 0.070 6.860 1.00 0.00 N ATOM 59 CA ILE A 4 -9.898 -0.679 7.860 1.00 0.00 C ATOM 60 C ILE A 4 -9.034 -1.754 7.208 1.00 0.00 C ATOM 61 O ILE A 4 -8.064 -2.229 7.799 1.00 0.00 O ATOM 62 CB ILE A 4 -10.835 -1.342 8.887 1.00 0.00 C ATOM 63 CG1 ILE A 4 -11.411 -0.290 9.838 1.00 0.00 C ATOM 64 CG2 ILE A 4 -10.092 -2.417 9.666 1.00 0.00 C ATOM 65 CD1 ILE A 4 -10.354 0.527 10.546 1.00 0.00 C ATOM 0 H ILE A 4 -11.370 -0.470 6.382 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.257 0.037 8.375 1.00 0.00 H new ATOM 0 HB ILE A 4 -11.660 -1.813 8.353 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.060 0.380 9.275 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -12.034 -0.787 10.582 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.768 -2.876 10.388 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.726 -3.178 8.977 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.250 -1.968 10.192 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.834 1.252 11.203 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.719 -0.133 11.137 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.746 1.052 9.809 1.00 0.00 H new ATOM 77 N GLY A 5 -9.393 -2.133 5.986 1.00 0.00 N ATOM 78 CA GLY A 5 -8.640 -3.149 5.272 1.00 0.00 C ATOM 79 C GLY A 5 -7.174 -2.789 5.127 1.00 0.00 C ATOM 80 O GLY A 5 -6.324 -3.666 4.975 1.00 0.00 O ATOM 0 H GLY A 5 -10.192 -1.755 5.477 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.727 -4.099 5.799 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.076 -3.292 4.283 1.00 0.00 H new ATOM 84 N THR A 6 -6.878 -1.493 5.173 1.00 0.00 N ATOM 85 CA THR A 6 -5.506 -1.019 5.042 1.00 0.00 C ATOM 86 C THR A 6 -4.528 -1.973 5.718 1.00 0.00 C ATOM 87 O THR A 6 -4.811 -2.513 6.787 1.00 0.00 O ATOM 88 CB THR A 6 -5.337 0.386 5.651 1.00 0.00 C ATOM 89 OG1 THR A 6 -5.786 0.389 7.010 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.119 1.419 4.852 1.00 0.00 C ATOM 0 H THR A 6 -7.570 -0.754 5.300 1.00 0.00 H new ATOM 0 HA THR A 6 -5.288 -0.974 3.975 1.00 0.00 H new ATOM 0 HB THR A 6 -4.279 0.647 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.673 1.285 7.390 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.985 2.403 5.300 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.755 1.436 3.825 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.177 1.159 4.858 1.00 0.00 H new ATOM 98 N TRP A 7 -3.375 -2.174 5.089 1.00 0.00 N ATOM 99 CA TRP A 7 -2.354 -3.064 5.630 1.00 0.00 C ATOM 100 C TRP A 7 -1.236 -2.268 6.294 1.00 0.00 C ATOM 101 O TRP A 7 -0.799 -1.241 5.773 1.00 0.00 O ATOM 102 CB TRP A 7 -1.780 -3.949 4.523 1.00 0.00 C ATOM 103 CG TRP A 7 -1.553 -3.216 3.235 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.507 -2.758 2.372 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.289 -2.859 2.664 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.913 -2.138 1.299 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.553 -2.186 1.455 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.040 -3.041 3.057 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.463 -1.697 0.638 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.047 -2.555 2.244 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.754 -1.889 1.047 1.00 0.00 C ATOM 0 H TRP A 7 -3.124 -1.733 4.204 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.821 -3.697 6.384 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.836 -4.376 4.861 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.460 -4.782 4.344 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.572 -2.867 2.512 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.405 -1.711 0.514 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.276 -3.552 3.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.240 -1.184 -0.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.078 -2.691 2.537 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.564 -1.520 0.435 1.00 0.00 H new ATOM 122 N ASP A 8 -0.776 -2.748 7.444 1.00 0.00 N ATOM 123 CA ASP A 8 0.293 -2.081 8.177 1.00 0.00 C ATOM 124 C ASP A 8 1.653 -2.667 7.808 1.00 0.00 C ATOM 125 O ASP A 8 1.843 -3.883 7.829 1.00 0.00 O ATOM 126 CB ASP A 8 0.062 -2.206 9.684 1.00 0.00 C ATOM 127 CG ASP A 8 -1.384 -1.968 10.070 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.276 -2.546 9.413 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.625 -1.206 11.028 1.00 0.00 O ATOM 0 H ASP A 8 -1.127 -3.596 7.889 1.00 0.00 H new ATOM 0 HA ASP A 8 0.285 -1.026 7.902 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.364 -3.200 10.014 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.697 -1.490 10.206 1.00 0.00 H new ATOM 134 N CYS A 9 2.596 -1.794 7.469 1.00 0.00 N ATOM 135 CA CYS A 9 3.937 -2.223 7.093 1.00 0.00 C ATOM 136 C CYS A 9 4.599 -2.995 8.231 1.00 0.00 C ATOM 137 O CYS A 9 4.062 -3.075 9.336 1.00 0.00 O ATOM 138 CB CYS A 9 4.795 -1.013 6.716 1.00 0.00 C ATOM 139 SG CYS A 9 6.198 -1.409 5.624 1.00 0.00 S ATOM 0 H CYS A 9 2.455 -0.784 7.447 1.00 0.00 H new ATOM 0 HA CYS A 9 3.852 -2.883 6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.164 -0.272 6.225 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.176 -0.553 7.628 1.00 0.00 H new ATOM 144 N ASP A 10 5.768 -3.562 7.952 1.00 0.00 N ATOM 145 CA ASP A 10 6.505 -4.327 8.951 1.00 0.00 C ATOM 146 C ASP A 10 7.992 -3.994 8.902 1.00 0.00 C ATOM 147 O ASP A 10 8.819 -4.702 9.478 1.00 0.00 O ATOM 148 CB ASP A 10 6.298 -5.826 8.730 1.00 0.00 C ATOM 149 CG ASP A 10 6.543 -6.635 9.989 1.00 0.00 C ATOM 150 OD1 ASP A 10 6.741 -6.022 11.059 1.00 0.00 O ATOM 151 OD2 ASP A 10 6.537 -7.881 9.904 1.00 0.00 O ATOM 0 H ASP A 10 6.225 -3.506 7.042 1.00 0.00 H new ATOM 0 HA ASP A 10 6.123 -4.056 9.935 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.281 -6.002 8.381 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.969 -6.171 7.943 1.00 0.00 H new ATOM 156 N THR A 11 8.329 -2.909 8.209 1.00 0.00 N ATOM 157 CA THR A 11 9.717 -2.484 8.082 1.00 0.00 C ATOM 158 C THR A 11 9.864 -0.997 8.382 1.00 0.00 C ATOM 159 O THR A 11 10.855 -0.567 8.975 1.00 0.00 O ATOM 160 CB THR A 11 10.265 -2.768 6.671 1.00 0.00 C ATOM 161 OG1 THR A 11 11.324 -3.730 6.742 1.00 0.00 O ATOM 162 CG2 THR A 11 10.776 -1.491 6.021 1.00 0.00 C ATOM 0 H THR A 11 7.659 -2.310 7.728 1.00 0.00 H new ATOM 0 HA THR A 11 10.292 -3.058 8.809 1.00 0.00 H new ATOM 0 HB THR A 11 9.453 -3.166 6.063 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.666 -3.907 5.841 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.158 -1.717 5.025 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.961 -0.772 5.942 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.576 -1.068 6.629 1.00 0.00 H new ATOM 170 N CYS A 12 8.874 -0.213 7.969 1.00 0.00 N ATOM 171 CA CYS A 12 8.893 1.227 8.194 1.00 0.00 C ATOM 172 C CYS A 12 7.745 1.651 9.104 1.00 0.00 C ATOM 173 O CYS A 12 7.668 2.805 9.529 1.00 0.00 O ATOM 174 CB CYS A 12 8.803 1.974 6.861 1.00 0.00 C ATOM 175 SG CYS A 12 7.100 2.341 6.328 1.00 0.00 S ATOM 0 H CYS A 12 8.048 -0.551 7.476 1.00 0.00 H new ATOM 0 HA CYS A 12 9.834 1.480 8.683 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.356 2.910 6.943 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.294 1.380 6.090 1.00 0.00 H new ATOM 180 N LEU A 13 6.855 0.711 9.402 1.00 0.00 N ATOM 181 CA LEU A 13 5.711 0.986 10.264 1.00 0.00 C ATOM 182 C LEU A 13 4.821 2.067 9.659 1.00 0.00 C ATOM 183 O LEU A 13 4.849 3.221 10.089 1.00 0.00 O ATOM 184 CB LEU A 13 6.185 1.416 11.652 1.00 0.00 C ATOM 185 CG LEU A 13 6.443 0.290 12.653 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.724 -0.452 12.304 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.513 0.840 14.071 1.00 0.00 C ATOM 0 H LEU A 13 6.904 -0.248 9.059 1.00 0.00 H new ATOM 0 HA LEU A 13 5.127 0.070 10.355 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.104 1.991 11.538 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.439 2.088 12.076 1.00 0.00 H new ATOM 0 HG LEU A 13 5.613 -0.414 12.599 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.891 -1.250 13.028 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.636 -0.880 11.306 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.564 0.242 12.328 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.697 0.024 14.769 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.323 1.566 14.140 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.569 1.325 14.320 1.00 0.00 H new ATOM 199 N VAL A 14 4.031 1.686 8.661 1.00 0.00 N ATOM 200 CA VAL A 14 3.130 2.623 8.000 1.00 0.00 C ATOM 201 C VAL A 14 1.944 1.896 7.374 1.00 0.00 C ATOM 202 O VAL A 14 2.115 0.905 6.665 1.00 0.00 O ATOM 203 CB VAL A 14 3.860 3.426 6.906 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.862 4.188 6.047 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.872 4.375 7.530 1.00 0.00 C ATOM 0 H VAL A 14 3.996 0.736 8.292 1.00 0.00 H new ATOM 0 HA VAL A 14 2.769 3.310 8.766 1.00 0.00 H new ATOM 0 HB VAL A 14 4.397 2.728 6.264 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.396 4.749 5.280 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.179 3.484 5.572 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.295 4.878 6.673 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.379 4.935 6.744 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.358 5.069 8.196 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.605 3.803 8.098 1.00 0.00 H new ATOM 215 N GLN A 15 0.742 2.396 7.643 1.00 0.00 N ATOM 216 CA GLN A 15 -0.472 1.795 7.106 1.00 0.00 C ATOM 217 C GLN A 15 -0.743 2.286 5.687 1.00 0.00 C ATOM 218 O GLN A 15 -0.434 3.427 5.346 1.00 0.00 O ATOM 219 CB GLN A 15 -1.667 2.115 8.006 1.00 0.00 C ATOM 220 CG GLN A 15 -1.631 1.391 9.343 1.00 0.00 C ATOM 221 CD GLN A 15 -0.848 2.149 10.397 1.00 0.00 C ATOM 222 OE1 GLN A 15 -1.330 3.135 10.955 1.00 0.00 O ATOM 223 NE2 GLN A 15 0.366 1.692 10.674 1.00 0.00 N ATOM 0 H GLN A 15 0.584 3.215 8.229 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.328 0.715 7.075 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.700 3.190 8.185 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.586 1.851 7.483 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.651 1.236 9.695 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.188 0.405 9.206 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.725 0.871 10.187 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.940 2.161 11.374 1.00 0.00 H new ATOM 232 N ASN A 16 -1.322 1.417 4.866 1.00 0.00 N ATOM 233 CA ASN A 16 -1.634 1.763 3.484 1.00 0.00 C ATOM 234 C ASN A 16 -2.955 1.135 3.050 1.00 0.00 C ATOM 235 O ASN A 16 -3.403 0.143 3.628 1.00 0.00 O ATOM 236 CB ASN A 16 -0.509 1.304 2.554 1.00 0.00 C ATOM 237 CG ASN A 16 0.846 1.319 3.235 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.732 2.088 2.862 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.013 0.467 4.240 1.00 0.00 N ATOM 0 H ASN A 16 -1.585 0.468 5.133 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.729 2.847 3.421 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.723 0.296 2.199 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.479 1.951 1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.903 0.432 4.736 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.251 -0.152 4.515 1.00 0.00 H new ATOM 246 N LYS A 17 -3.575 1.718 2.030 1.00 0.00 N ATOM 247 CA LYS A 17 -4.843 1.215 1.516 1.00 0.00 C ATOM 248 C LYS A 17 -4.647 -0.102 0.774 1.00 0.00 C ATOM 249 O LYS A 17 -3.615 -0.340 0.145 1.00 0.00 O ATOM 250 CB LYS A 17 -5.485 2.247 0.585 1.00 0.00 C ATOM 251 CG LYS A 17 -4.902 2.245 -0.818 1.00 0.00 C ATOM 252 CD LYS A 17 -5.774 3.028 -1.785 1.00 0.00 C ATOM 253 CE LYS A 17 -5.883 4.491 -1.378 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.622 5.294 -2.391 1.00 0.00 N ATOM 0 H LYS A 17 -3.219 2.540 1.542 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.505 1.038 2.364 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.556 2.053 0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.364 3.240 1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.901 2.677 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.799 1.218 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.358 2.959 -2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.769 2.584 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.391 4.564 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.884 4.906 -1.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.675 6.284 -2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.124 5.246 -3.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.584 4.914 -2.501 1.00 0.00 H new ATOM 268 N PRO A 18 -5.659 -0.980 0.846 1.00 0.00 N ATOM 269 CA PRO A 18 -5.619 -2.288 0.185 1.00 0.00 C ATOM 270 C PRO A 18 -5.698 -2.172 -1.333 1.00 0.00 C ATOM 271 O PRO A 18 -5.496 -3.151 -2.051 1.00 0.00 O ATOM 272 CB PRO A 18 -6.861 -2.998 0.732 1.00 0.00 C ATOM 273 CG PRO A 18 -7.789 -1.898 1.115 1.00 0.00 C ATOM 274 CD PRO A 18 -6.918 -0.763 1.578 1.00 0.00 C ATOM 0 HA PRO A 18 -4.686 -2.817 0.382 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.308 -3.649 -0.019 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.614 -3.624 1.590 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.406 -1.596 0.269 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.467 -2.217 1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.359 0.205 1.341 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.765 -0.788 2.657 1.00 0.00 H new ATOM 282 N GLU A 19 -5.994 -0.969 -1.817 1.00 0.00 N ATOM 283 CA GLU A 19 -6.100 -0.728 -3.251 1.00 0.00 C ATOM 284 C GLU A 19 -4.738 -0.379 -3.846 1.00 0.00 C ATOM 285 O GLU A 19 -4.592 -0.266 -5.062 1.00 0.00 O ATOM 286 CB GLU A 19 -7.094 0.402 -3.528 1.00 0.00 C ATOM 287 CG GLU A 19 -8.224 0.480 -2.516 1.00 0.00 C ATOM 288 CD GLU A 19 -9.297 1.477 -2.915 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.970 2.673 -3.057 1.00 0.00 O ATOM 290 OE2 GLU A 19 -10.461 1.059 -3.084 1.00 0.00 O ATOM 0 H GLU A 19 -6.164 -0.147 -1.237 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.460 -1.643 -3.722 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.559 1.351 -3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.517 0.266 -4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.674 -0.506 -2.402 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.818 0.759 -1.544 1.00 0.00 H new ATOM 297 N ALA A 20 -3.746 -0.211 -2.978 1.00 0.00 N ATOM 298 CA ALA A 20 -2.397 0.123 -3.417 1.00 0.00 C ATOM 299 C ALA A 20 -1.598 -1.136 -3.741 1.00 0.00 C ATOM 300 O ALA A 20 -2.053 -2.253 -3.491 1.00 0.00 O ATOM 301 CB ALA A 20 -1.683 0.942 -2.352 1.00 0.00 C ATOM 0 H ALA A 20 -3.851 -0.301 -1.967 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.475 0.718 -4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.677 1.184 -2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.236 1.863 -2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.624 0.366 -1.429 1.00 0.00 H new ATOM 307 N ILE A 21 -0.407 -0.948 -4.299 1.00 0.00 N ATOM 308 CA ILE A 21 0.454 -2.068 -4.657 1.00 0.00 C ATOM 309 C ILE A 21 1.728 -2.071 -3.821 1.00 0.00 C ATOM 310 O ILE A 21 2.463 -3.058 -3.790 1.00 0.00 O ATOM 311 CB ILE A 21 0.833 -2.032 -6.150 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.418 -2.175 -7.019 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.835 -3.132 -6.468 1.00 0.00 C ATOM 314 CD1 ILE A 21 -0.208 -1.744 -8.454 1.00 0.00 C ATOM 0 H ILE A 21 -0.016 -0.030 -4.513 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.112 -2.978 -4.456 1.00 0.00 H new ATOM 0 HB ILE A 21 1.297 -1.070 -6.370 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.744 -3.215 -7.004 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.223 -1.582 -6.584 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.093 -3.094 -7.526 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.735 -2.989 -5.870 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.396 -4.102 -6.236 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.136 -1.872 -9.012 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.089 -0.695 -8.479 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.575 -2.353 -8.906 1.00 0.00 H new ATOM 326 N LYS A 22 1.985 -0.959 -3.140 1.00 0.00 N ATOM 327 CA LYS A 22 3.170 -0.833 -2.299 1.00 0.00 C ATOM 328 C LYS A 22 2.931 0.163 -1.168 1.00 0.00 C ATOM 329 O LYS A 22 1.845 0.731 -1.046 1.00 0.00 O ATOM 330 CB LYS A 22 4.371 -0.390 -3.138 1.00 0.00 C ATOM 331 CG LYS A 22 4.126 0.886 -3.924 1.00 0.00 C ATOM 332 CD LYS A 22 5.225 1.132 -4.944 1.00 0.00 C ATOM 333 CE LYS A 22 5.334 -0.017 -5.934 1.00 0.00 C ATOM 334 NZ LYS A 22 3.995 -0.499 -6.374 1.00 0.00 N ATOM 0 H LYS A 22 1.388 -0.132 -3.154 1.00 0.00 H new ATOM 0 HA LYS A 22 3.380 -1.809 -1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.228 -0.243 -2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.634 -1.189 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.164 0.822 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.069 1.731 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.023 2.059 -5.481 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.177 1.262 -4.430 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.907 0.306 -6.803 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.884 -0.840 -5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.101 -1.094 -7.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.559 -1.056 -5.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.389 0.316 -6.597 1.00 0.00 H new ATOM 348 N CYS A 23 3.952 0.372 -0.344 1.00 0.00 N ATOM 349 CA CYS A 23 3.853 1.300 0.776 1.00 0.00 C ATOM 350 C CYS A 23 3.926 2.745 0.293 1.00 0.00 C ATOM 351 O CYS A 23 4.543 3.039 -0.731 1.00 0.00 O ATOM 352 CB CYS A 23 4.971 1.032 1.786 1.00 0.00 C ATOM 353 SG CYS A 23 4.531 1.438 3.507 1.00 0.00 S ATOM 0 H CYS A 23 4.858 -0.089 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 23 2.889 1.145 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.250 -0.020 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.850 1.610 1.501 1.00 0.00 H new ATOM 358 N VAL A 24 3.291 3.645 1.037 1.00 0.00 N ATOM 359 CA VAL A 24 3.282 5.060 0.686 1.00 0.00 C ATOM 360 C VAL A 24 4.294 5.839 1.520 1.00 0.00 C ATOM 361 O VAL A 24 4.196 7.058 1.653 1.00 0.00 O ATOM 362 CB VAL A 24 1.886 5.679 0.882 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.545 5.769 2.362 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.814 7.050 0.225 1.00 0.00 C ATOM 0 H VAL A 24 2.776 3.419 1.888 1.00 0.00 H new ATOM 0 HA VAL A 24 3.555 5.127 -0.367 1.00 0.00 H new ATOM 0 HB VAL A 24 1.150 5.033 0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.555 6.209 2.481 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.553 4.770 2.799 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.282 6.392 2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.820 7.473 0.373 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.559 7.708 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.011 6.953 -0.843 1.00 0.00 H new ATOM 374 N ALA A 25 5.264 5.125 2.081 1.00 0.00 N ATOM 375 CA ALA A 25 6.295 5.750 2.900 1.00 0.00 C ATOM 376 C ALA A 25 7.674 5.188 2.569 1.00 0.00 C ATOM 377 O ALA A 25 8.636 5.938 2.400 1.00 0.00 O ATOM 378 CB ALA A 25 5.985 5.555 4.378 1.00 0.00 C ATOM 0 H ALA A 25 5.357 4.114 1.983 1.00 0.00 H new ATOM 0 HA ALA A 25 6.303 6.817 2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.763 6.027 4.978 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.022 6.009 4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.948 4.489 4.604 1.00 0.00 H new ATOM 384 N CYS A 26 7.764 3.866 2.479 1.00 0.00 N ATOM 385 CA CYS A 26 9.025 3.203 2.169 1.00 0.00 C ATOM 386 C CYS A 26 8.985 2.582 0.776 1.00 0.00 C ATOM 387 O CYS A 26 10.014 2.165 0.243 1.00 0.00 O ATOM 388 CB CYS A 26 9.329 2.125 3.212 1.00 0.00 C ATOM 389 SG CYS A 26 8.334 0.611 3.027 1.00 0.00 S ATOM 0 H CYS A 26 6.977 3.231 2.617 1.00 0.00 H new ATOM 0 HA CYS A 26 9.816 3.953 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.385 1.863 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.160 2.539 4.206 1.00 0.00 H new ATOM 394 N GLU A 27 7.792 2.524 0.194 1.00 0.00 N ATOM 395 CA GLU A 27 7.619 1.953 -1.137 1.00 0.00 C ATOM 396 C GLU A 27 7.824 0.441 -1.111 1.00 0.00 C ATOM 397 O GLU A 27 8.374 -0.139 -2.047 1.00 0.00 O ATOM 398 CB GLU A 27 8.599 2.594 -2.122 1.00 0.00 C ATOM 399 CG GLU A 27 8.712 4.102 -1.975 1.00 0.00 C ATOM 400 CD GLU A 27 9.823 4.515 -1.030 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.992 4.167 -1.300 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.524 5.185 -0.020 1.00 0.00 O ATOM 0 H GLU A 27 6.931 2.865 0.622 1.00 0.00 H new ATOM 0 HA GLU A 27 6.600 2.159 -1.463 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.584 2.149 -1.982 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.284 2.359 -3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.889 4.546 -2.954 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.764 4.500 -1.611 1.00 0.00 H new ATOM 409 N THR A 28 7.375 -0.192 -0.031 1.00 0.00 N ATOM 410 CA THR A 28 7.509 -1.636 0.119 1.00 0.00 C ATOM 411 C THR A 28 6.531 -2.376 -0.785 1.00 0.00 C ATOM 412 O THR A 28 5.404 -1.935 -1.014 1.00 0.00 O ATOM 413 CB THR A 28 7.275 -2.073 1.578 1.00 0.00 C ATOM 414 OG1 THR A 28 8.528 -2.332 2.219 1.00 0.00 O ATOM 415 CG2 THR A 28 6.402 -3.318 1.636 1.00 0.00 C ATOM 0 H THR A 28 6.916 0.273 0.752 1.00 0.00 H new ATOM 0 HA THR A 28 8.529 -1.891 -0.170 1.00 0.00 H new ATOM 0 HB THR A 28 6.762 -1.264 2.099 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.839 -1.519 2.670 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.250 -3.608 2.676 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.438 -3.108 1.174 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.892 -4.131 1.100 1.00 0.00 H new ATOM 423 N PRO A 29 6.966 -3.530 -1.312 1.00 0.00 N ATOM 424 CA PRO A 29 6.143 -4.357 -2.198 1.00 0.00 C ATOM 425 C PRO A 29 4.983 -5.017 -1.463 1.00 0.00 C ATOM 426 O PRO A 29 5.185 -5.896 -0.623 1.00 0.00 O ATOM 427 CB PRO A 29 7.124 -5.414 -2.710 1.00 0.00 C ATOM 428 CG PRO A 29 8.172 -5.501 -1.655 1.00 0.00 C ATOM 429 CD PRO A 29 8.297 -4.116 -1.082 1.00 0.00 C ATOM 0 HA PRO A 29 5.679 -3.769 -2.989 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.630 -6.374 -2.857 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.552 -5.125 -3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.891 -6.219 -0.884 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.121 -5.837 -2.074 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.547 -4.141 -0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.079 -3.544 -1.581 1.00 0.00 H new ATOM 437 N LYS A 30 3.765 -4.592 -1.783 1.00 0.00 N ATOM 438 CA LYS A 30 2.571 -5.144 -1.154 1.00 0.00 C ATOM 439 C LYS A 30 2.603 -6.668 -1.170 1.00 0.00 C ATOM 440 O LYS A 30 3.061 -7.293 -2.127 1.00 0.00 O ATOM 441 CB LYS A 30 1.315 -4.641 -1.868 1.00 0.00 C ATOM 442 CG LYS A 30 0.040 -5.333 -1.416 1.00 0.00 C ATOM 443 CD LYS A 30 -1.042 -5.259 -2.480 1.00 0.00 C ATOM 444 CE LYS A 30 -2.389 -4.884 -1.882 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.370 -4.488 -2.929 1.00 0.00 N ATOM 0 H LYS A 30 3.579 -3.866 -2.475 1.00 0.00 H new ATOM 0 HA LYS A 30 2.549 -4.810 -0.117 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.216 -3.569 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.435 -4.785 -2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.254 -6.377 -1.185 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.320 -4.870 -0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.761 -4.525 -3.235 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.123 -6.221 -2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.783 -5.728 -1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.258 -4.062 -1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.302 -4.338 -2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.055 -3.608 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.439 -5.241 -3.643 1.00 0.00 H new ATOM 459 N PRO A 31 2.102 -7.284 -0.088 1.00 0.00 N ATOM 460 CA PRO A 31 2.061 -8.743 0.044 1.00 0.00 C ATOM 461 C PRO A 31 1.054 -9.382 -0.905 1.00 0.00 C ATOM 462 O PRO A 31 -0.064 -8.881 -1.024 1.00 0.00 O ATOM 463 CB PRO A 31 1.633 -8.955 1.499 1.00 0.00 C ATOM 464 CG PRO A 31 0.887 -7.716 1.859 1.00 0.00 C ATOM 465 CD PRO A 31 1.539 -6.602 1.089 1.00 0.00 C ATOM 0 HA PRO A 31 3.018 -9.202 -0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.004 -9.840 1.602 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.496 -9.100 2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.168 -7.806 1.598 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.935 -7.529 2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.818 -5.836 0.803 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.313 -6.108 1.676 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.541 0.746 4.617 1.00 0.00 ZN