USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 367 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 2 LYS NZ :NH3+ -168:sc= -0.0628 (180deg=-0.0654) USER MOD Single : A 3 LYS NZ :NH3+ -152:sc=-0.00267 (180deg=-0.569) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= -0.409 (180deg=-0.876) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.569 USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= -1.7 (180deg=-1.95) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.365 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.95 X(o=-0.95,f=-0.66!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.732 -9.312 -23.323 1.00 0.00 N ATOM 2 CA GLY A 1 -13.355 -8.868 -22.964 1.00 0.00 C ATOM 3 C GLY A 1 -13.187 -8.904 -21.449 1.00 0.00 C ATOM 4 O GLY A 1 -12.586 -9.829 -20.903 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.846 -9.287 -24.356 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.884 -10.282 -22.981 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.428 -8.677 -22.883 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.618 -9.516 -23.438 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.178 -7.859 -23.336 1.00 0.00 H new ATOM 7 N LYS A 2 -13.723 -7.891 -20.775 1.00 0.00 N ATOM 8 CA LYS A 2 -13.626 -7.817 -19.322 1.00 0.00 C ATOM 9 C LYS A 2 -12.170 -7.912 -18.876 1.00 0.00 C ATOM 10 O LYS A 2 -11.859 -8.548 -17.869 1.00 0.00 O ATOM 11 CB LYS A 2 -14.433 -8.951 -18.686 1.00 0.00 C ATOM 12 CG LYS A 2 -14.802 -8.572 -17.250 1.00 0.00 C ATOM 13 CD LYS A 2 -15.160 -9.834 -16.464 1.00 0.00 C ATOM 14 CE LYS A 2 -16.116 -9.474 -15.326 1.00 0.00 C ATOM 15 NZ LYS A 2 -16.320 -10.664 -14.454 1.00 0.00 N ATOM 0 H LYS A 2 -14.225 -7.116 -21.208 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.031 -6.858 -18.998 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.336 -9.139 -19.267 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.852 -9.873 -18.692 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.968 -8.058 -16.773 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.644 -7.880 -17.250 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.624 -10.567 -17.124 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.257 -10.293 -16.062 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.709 -8.648 -14.743 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.071 -9.139 -15.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.115 -10.488 -13.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.530 -11.495 -15.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.457 -10.841 -13.901 1.00 0.00 H new ATOM 29 N LYS A 3 -11.282 -7.274 -19.631 1.00 0.00 N ATOM 30 CA LYS A 3 -9.860 -7.291 -19.304 1.00 0.00 C ATOM 31 C LYS A 3 -9.497 -6.094 -18.431 1.00 0.00 C ATOM 32 O LYS A 3 -8.650 -5.279 -18.798 1.00 0.00 O ATOM 33 CB LYS A 3 -9.027 -7.262 -20.588 1.00 0.00 C ATOM 34 CG LYS A 3 -7.642 -7.853 -20.309 1.00 0.00 C ATOM 35 CD LYS A 3 -7.691 -9.379 -20.438 1.00 0.00 C ATOM 36 CE LYS A 3 -6.779 -10.011 -19.384 1.00 0.00 C ATOM 37 NZ LYS A 3 -5.436 -9.365 -19.436 1.00 0.00 N ATOM 0 H LYS A 3 -11.519 -6.742 -20.468 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.644 -8.206 -18.753 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.527 -7.832 -21.372 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.932 -6.238 -20.950 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.914 -7.443 -21.009 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.313 -7.574 -19.308 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.714 -9.733 -20.308 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.374 -9.680 -21.436 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.214 -9.890 -18.392 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.686 -11.082 -19.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.714 -10.040 -19.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.227 -9.076 -20.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.429 -8.528 -18.819 1.00 0.00 H new ATOM 51 N LYS A 4 -10.146 -5.993 -17.276 1.00 0.00 N ATOM 52 CA LYS A 4 -9.891 -4.890 -16.356 1.00 0.00 C ATOM 53 C LYS A 4 -9.703 -5.411 -14.935 1.00 0.00 C ATOM 54 O LYS A 4 -8.922 -6.340 -14.704 1.00 0.00 O ATOM 55 CB LYS A 4 -11.051 -3.903 -16.406 1.00 0.00 C ATOM 56 CG LYS A 4 -12.363 -4.638 -16.130 1.00 0.00 C ATOM 57 CD LYS A 4 -13.170 -3.862 -15.094 1.00 0.00 C ATOM 58 CE LYS A 4 -14.621 -4.343 -15.109 1.00 0.00 C ATOM 59 NZ LYS A 4 -15.132 -4.437 -13.712 1.00 0.00 N ATOM 0 H LYS A 4 -10.850 -6.658 -16.955 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.975 -4.383 -16.658 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.902 -3.114 -15.669 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.091 -3.422 -17.383 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.936 -4.740 -17.051 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.159 -5.646 -15.768 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.740 -4.003 -14.103 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.128 -2.795 -15.310 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.237 -3.654 -15.686 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.687 -5.315 -15.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -16.119 -4.764 -13.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.551 -5.111 -13.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -15.083 -3.501 -13.261 1.00 0.00 H new ATOM 73 N CYS A 5 -10.428 -4.817 -13.990 1.00 0.00 N ATOM 74 CA CYS A 5 -10.347 -5.230 -12.595 1.00 0.00 C ATOM 75 C CYS A 5 -8.912 -5.592 -12.223 1.00 0.00 C ATOM 76 O CYS A 5 -8.011 -4.758 -12.305 1.00 0.00 O ATOM 77 CB CYS A 5 -11.274 -6.427 -12.356 1.00 0.00 C ATOM 78 SG CYS A 5 -11.022 -7.662 -13.656 1.00 0.00 S ATOM 0 H CYS A 5 -11.076 -4.050 -14.166 1.00 0.00 H new ATOM 0 HA CYS A 5 -10.664 -4.399 -11.964 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -11.072 -6.867 -11.379 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -12.313 -6.099 -12.349 1.00 0.00 H new ATOM 83 N ILE A 6 -8.705 -6.840 -11.820 1.00 0.00 N ATOM 84 CA ILE A 6 -7.376 -7.297 -11.442 1.00 0.00 C ATOM 85 C ILE A 6 -6.745 -8.104 -12.568 1.00 0.00 C ATOM 86 O ILE A 6 -5.542 -8.362 -12.561 1.00 0.00 O ATOM 87 CB ILE A 6 -7.451 -8.155 -10.174 1.00 0.00 C ATOM 88 CG1 ILE A 6 -8.795 -8.878 -10.094 1.00 0.00 C ATOM 89 CG2 ILE A 6 -7.317 -7.259 -8.946 1.00 0.00 C ATOM 90 CD1 ILE A 6 -9.016 -9.752 -11.326 1.00 0.00 C ATOM 0 H ILE A 6 -9.435 -7.548 -11.747 1.00 0.00 H new ATOM 0 HA ILE A 6 -6.758 -6.421 -11.248 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.644 -8.887 -10.206 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.829 -9.494 -9.195 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.601 -8.149 -10.011 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.370 -7.868 -8.044 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.359 -6.740 -8.977 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.126 -6.528 -8.939 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.979 -10.256 -11.246 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.006 -9.129 -12.221 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.221 -10.495 -11.392 1.00 0.00 H new ATOM 102 N ALA A 7 -7.564 -8.493 -13.537 1.00 0.00 N ATOM 103 CA ALA A 7 -7.075 -9.270 -14.670 1.00 0.00 C ATOM 104 C ALA A 7 -6.727 -10.695 -14.243 1.00 0.00 C ATOM 105 O ALA A 7 -7.233 -11.662 -14.816 1.00 0.00 O ATOM 106 CB ALA A 7 -5.838 -8.598 -15.270 1.00 0.00 C ATOM 0 H ALA A 7 -8.562 -8.286 -13.562 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.865 -9.314 -15.419 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.479 -9.185 -16.116 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.097 -7.595 -15.608 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.055 -8.535 -14.514 1.00 0.00 H new ATOM 112 N LYS A 8 -5.858 -10.819 -13.242 1.00 0.00 N ATOM 113 CA LYS A 8 -5.447 -12.136 -12.755 1.00 0.00 C ATOM 114 C LYS A 8 -6.658 -12.999 -12.409 1.00 0.00 C ATOM 115 O LYS A 8 -6.518 -14.170 -12.059 1.00 0.00 O ATOM 116 CB LYS A 8 -4.552 -11.987 -11.527 1.00 0.00 C ATOM 117 CG LYS A 8 -5.394 -11.593 -10.318 1.00 0.00 C ATOM 118 CD LYS A 8 -4.607 -10.609 -9.465 1.00 0.00 C ATOM 119 CE LYS A 8 -5.369 -10.342 -8.166 1.00 0.00 C ATOM 120 NZ LYS A 8 -4.995 -9.002 -7.631 1.00 0.00 N ATOM 0 H LYS A 8 -5.428 -10.032 -12.756 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.890 -12.630 -13.552 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.032 -12.924 -11.329 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.789 -11.231 -11.712 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.332 -11.143 -10.643 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.650 -12.477 -9.734 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.619 -11.012 -9.244 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.457 -9.677 -10.010 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.443 -10.385 -8.348 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.139 -11.115 -7.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.673 -8.721 -6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.039 -9.045 -7.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.011 -8.304 -8.401 1.00 0.00 H new ATOM 134 N ASP A 9 -7.846 -12.411 -12.508 1.00 0.00 N ATOM 135 CA ASP A 9 -9.077 -13.124 -12.205 1.00 0.00 C ATOM 136 C ASP A 9 -9.108 -13.537 -10.735 1.00 0.00 C ATOM 137 O ASP A 9 -9.812 -12.927 -9.929 1.00 0.00 O ATOM 138 CB ASP A 9 -9.200 -14.356 -13.100 1.00 0.00 C ATOM 139 CG ASP A 9 -10.642 -14.847 -13.112 1.00 0.00 C ATOM 140 OD1 ASP A 9 -11.351 -14.559 -12.162 1.00 0.00 O ATOM 141 OD2 ASP A 9 -11.018 -15.499 -14.072 1.00 0.00 O ATOM 0 H ASP A 9 -7.980 -11.442 -12.796 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.920 -12.460 -12.395 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.881 -14.113 -14.114 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.541 -15.146 -12.739 1.00 0.00 H new ATOM 146 N TYR A 10 -8.339 -14.567 -10.394 1.00 0.00 N ATOM 147 CA TYR A 10 -8.281 -15.048 -9.016 1.00 0.00 C ATOM 148 C TYR A 10 -6.883 -14.861 -8.442 1.00 0.00 C ATOM 149 O TYR A 10 -5.913 -14.727 -9.186 1.00 0.00 O ATOM 150 CB TYR A 10 -8.658 -16.526 -8.963 1.00 0.00 C ATOM 151 CG TYR A 10 -10.113 -16.683 -9.324 1.00 0.00 C ATOM 152 CD1 TYR A 10 -10.494 -16.704 -10.666 1.00 0.00 C ATOM 153 CD2 TYR A 10 -11.076 -16.805 -8.320 1.00 0.00 C ATOM 154 CE1 TYR A 10 -11.841 -16.855 -11.012 1.00 0.00 C ATOM 155 CE2 TYR A 10 -12.426 -16.954 -8.661 1.00 0.00 C ATOM 156 CZ TYR A 10 -12.809 -16.980 -10.008 1.00 0.00 C ATOM 157 OH TYR A 10 -14.137 -17.133 -10.344 1.00 0.00 O ATOM 0 H TYR A 10 -7.750 -15.083 -11.048 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.988 -14.470 -8.421 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.037 -17.096 -9.653 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.474 -16.924 -7.965 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.747 -16.603 -11.440 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.780 -16.784 -7.282 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.134 -16.875 -12.051 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.172 -17.049 -7.886 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.675 -17.206 -9.528 1.00 0.00 H new ATOM 167 N GLY A 11 -6.788 -14.854 -7.116 1.00 0.00 N ATOM 168 CA GLY A 11 -5.497 -14.681 -6.455 1.00 0.00 C ATOM 169 C GLY A 11 -5.602 -13.676 -5.313 1.00 0.00 C ATOM 170 O GLY A 11 -6.675 -13.475 -4.750 1.00 0.00 O ATOM 0 H GLY A 11 -7.580 -14.965 -6.483 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.149 -15.640 -6.070 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.756 -14.340 -7.178 1.00 0.00 H new ATOM 174 N ARG A 12 -4.479 -13.048 -4.977 1.00 0.00 N ATOM 175 CA ARG A 12 -4.457 -12.064 -3.898 1.00 0.00 C ATOM 176 C ARG A 12 -5.483 -10.963 -4.148 1.00 0.00 C ATOM 177 O ARG A 12 -5.386 -10.228 -5.130 1.00 0.00 O ATOM 178 CB ARG A 12 -3.062 -11.445 -3.781 1.00 0.00 C ATOM 179 CG ARG A 12 -2.580 -10.987 -5.160 1.00 0.00 C ATOM 180 CD ARG A 12 -2.224 -9.501 -5.108 1.00 0.00 C ATOM 181 NE ARG A 12 -3.413 -8.707 -4.820 1.00 0.00 N ATOM 182 CZ ARG A 12 -3.495 -7.432 -5.191 1.00 0.00 C ATOM 183 NH1 ARG A 12 -4.569 -6.743 -4.921 1.00 0.00 N ATOM 184 NH2 ARG A 12 -2.502 -6.872 -5.825 1.00 0.00 N ATOM 0 H ARG A 12 -3.579 -13.201 -5.432 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.709 -12.573 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.086 -10.599 -3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.365 -12.173 -3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.711 -11.570 -5.465 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.357 -11.160 -5.905 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.468 -9.327 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.792 -9.190 -6.059 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.195 -9.137 -4.326 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.345 -7.182 -4.426 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.633 -5.765 -5.205 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.663 -7.412 -6.036 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.565 -5.894 -6.109 1.00 0.00 H new ATOM 198 N CYS A 13 -6.465 -10.854 -3.252 1.00 0.00 N ATOM 199 CA CYS A 13 -7.503 -9.835 -3.385 1.00 0.00 C ATOM 200 C CYS A 13 -7.489 -8.892 -2.188 1.00 0.00 C ATOM 201 O CYS A 13 -6.826 -9.155 -1.186 1.00 0.00 O ATOM 202 CB CYS A 13 -8.872 -10.502 -3.495 1.00 0.00 C ATOM 203 SG CYS A 13 -9.943 -9.921 -2.156 1.00 0.00 S ATOM 0 H CYS A 13 -6.562 -11.454 -2.433 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.305 -9.257 -4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.323 -10.272 -4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.765 -11.585 -3.444 1.00 0.00 H new ATOM 208 N LYS A 14 -8.223 -7.790 -2.301 1.00 0.00 N ATOM 209 CA LYS A 14 -8.285 -6.816 -1.221 1.00 0.00 C ATOM 210 C LYS A 14 -9.698 -6.254 -1.089 1.00 0.00 C ATOM 211 O LYS A 14 -10.074 -5.322 -1.799 1.00 0.00 O ATOM 212 CB LYS A 14 -7.298 -5.678 -1.492 1.00 0.00 C ATOM 213 CG LYS A 14 -6.826 -5.079 -0.165 1.00 0.00 C ATOM 214 CD LYS A 14 -5.670 -5.909 0.397 1.00 0.00 C ATOM 215 CE LYS A 14 -4.338 -5.286 -0.026 1.00 0.00 C ATOM 216 NZ LYS A 14 -4.372 -4.982 -1.484 1.00 0.00 N ATOM 0 H LYS A 14 -8.778 -7.551 -3.123 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.018 -7.312 -0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.444 -6.051 -2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.773 -4.909 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.506 -4.048 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.650 -5.057 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.734 -5.951 1.484 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.735 -6.935 0.034 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.154 -4.374 0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.518 -5.970 0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.434 -4.654 -1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.629 -5.841 -2.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.076 -4.239 -1.667 1.00 0.00 H new ATOM 230 N TRP A 15 -10.477 -6.827 -0.180 1.00 0.00 N ATOM 231 CA TRP A 15 -11.842 -6.371 0.031 1.00 0.00 C ATOM 232 C TRP A 15 -11.864 -4.876 0.328 1.00 0.00 C ATOM 233 O TRP A 15 -11.260 -4.414 1.295 1.00 0.00 O ATOM 234 CB TRP A 15 -12.468 -7.139 1.197 1.00 0.00 C ATOM 235 CG TRP A 15 -13.555 -8.031 0.687 1.00 0.00 C ATOM 236 CD1 TRP A 15 -13.447 -8.873 -0.368 1.00 0.00 C ATOM 237 CD2 TRP A 15 -14.909 -8.185 1.194 1.00 0.00 C ATOM 238 NE1 TRP A 15 -14.653 -9.527 -0.542 1.00 0.00 N ATOM 239 CE2 TRP A 15 -15.586 -9.138 0.398 1.00 0.00 C ATOM 240 CE3 TRP A 15 -15.605 -7.592 2.258 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -16.911 -9.490 0.650 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -16.941 -7.943 2.517 1.00 0.00 C ATOM 243 CH2 TRP A 15 -17.592 -8.890 1.714 1.00 0.00 C ATOM 0 H TRP A 15 -10.189 -7.602 0.418 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.417 -6.556 -0.876 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.707 -7.731 1.705 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -12.871 -6.441 1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.564 -9.011 -0.974 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -14.831 -10.213 -1.275 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -15.111 -6.862 2.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -17.408 -10.220 0.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -17.469 -7.481 3.338 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -18.619 -9.156 1.917 1.00 0.00 H new ATOM 254 N GLY A 16 -12.563 -4.124 -0.516 1.00 0.00 N ATOM 255 CA GLY A 16 -12.655 -2.679 -0.342 1.00 0.00 C ATOM 256 C GLY A 16 -11.635 -1.963 -1.218 1.00 0.00 C ATOM 257 O GLY A 16 -11.780 -0.778 -1.515 1.00 0.00 O ATOM 0 H GLY A 16 -13.071 -4.488 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.660 -2.341 -0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.487 -2.423 0.704 1.00 0.00 H new ATOM 261 N GLY A 17 -10.604 -2.692 -1.628 1.00 0.00 N ATOM 262 CA GLY A 17 -9.565 -2.118 -2.471 1.00 0.00 C ATOM 263 C GLY A 17 -9.731 -2.562 -3.919 1.00 0.00 C ATOM 264 O GLY A 17 -10.063 -1.755 -4.788 1.00 0.00 O ATOM 0 H GLY A 17 -10.466 -3.675 -1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.604 -1.030 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.585 -2.421 -2.104 1.00 0.00 H new ATOM 268 N THR A 18 -9.497 -3.845 -4.178 1.00 0.00 N ATOM 269 CA THR A 18 -9.624 -4.362 -5.533 1.00 0.00 C ATOM 270 C THR A 18 -11.053 -4.854 -5.796 1.00 0.00 C ATOM 271 O THR A 18 -11.694 -5.400 -4.897 1.00 0.00 O ATOM 272 CB THR A 18 -8.641 -5.514 -5.748 1.00 0.00 C ATOM 273 OG1 THR A 18 -9.020 -6.614 -4.934 1.00 0.00 O ATOM 274 CG2 THR A 18 -7.230 -5.059 -5.377 1.00 0.00 C ATOM 0 H THR A 18 -9.223 -4.535 -3.479 1.00 0.00 H new ATOM 0 HA THR A 18 -9.397 -3.554 -6.229 1.00 0.00 H new ATOM 0 HB THR A 18 -8.656 -5.816 -6.795 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.393 -7.354 -5.071 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.531 -5.881 -5.531 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.943 -4.216 -6.005 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.209 -4.756 -4.330 1.00 0.00 H new ATOM 282 N PRO A 19 -11.564 -4.686 -7.000 1.00 0.00 N ATOM 283 CA PRO A 19 -12.942 -5.142 -7.349 1.00 0.00 C ATOM 284 C PRO A 19 -13.023 -6.654 -7.534 1.00 0.00 C ATOM 285 O PRO A 19 -14.107 -7.236 -7.502 1.00 0.00 O ATOM 286 CB PRO A 19 -13.235 -4.424 -8.666 1.00 0.00 C ATOM 287 CG PRO A 19 -11.902 -4.199 -9.298 1.00 0.00 C ATOM 288 CD PRO A 19 -10.900 -4.043 -8.153 1.00 0.00 C ATOM 0 HA PRO A 19 -13.657 -4.914 -6.559 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.878 -5.027 -9.308 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -13.752 -3.480 -8.493 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -11.630 -5.037 -9.940 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -11.916 -3.308 -9.926 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.951 -4.526 -8.386 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -10.683 -2.994 -7.953 1.00 0.00 H new ATOM 296 N CYS A 20 -11.872 -7.282 -7.738 1.00 0.00 N ATOM 297 CA CYS A 20 -11.823 -8.727 -7.939 1.00 0.00 C ATOM 298 C CYS A 20 -12.873 -9.156 -8.955 1.00 0.00 C ATOM 299 O CYS A 20 -14.010 -9.457 -8.595 1.00 0.00 O ATOM 300 CB CYS A 20 -12.058 -9.455 -6.616 1.00 0.00 C ATOM 301 SG CYS A 20 -11.787 -11.229 -6.853 1.00 0.00 S ATOM 0 H CYS A 20 -10.964 -6.818 -7.769 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.835 -8.988 -8.318 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.382 -9.071 -5.852 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -13.074 -9.274 -6.264 1.00 0.00 H new ATOM 306 N CYS A 21 -12.481 -9.174 -10.228 1.00 0.00 N ATOM 307 CA CYS A 21 -13.408 -9.563 -11.294 1.00 0.00 C ATOM 308 C CYS A 21 -14.290 -10.729 -10.850 1.00 0.00 C ATOM 309 O CYS A 21 -15.403 -10.520 -10.362 1.00 0.00 O ATOM 310 CB CYS A 21 -12.637 -9.953 -12.557 1.00 0.00 C ATOM 311 SG CYS A 21 -12.786 -8.629 -13.778 1.00 0.00 S ATOM 0 H CYS A 21 -11.543 -8.928 -10.545 1.00 0.00 H new ATOM 0 HA CYS A 21 -14.045 -8.706 -11.514 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.588 -10.127 -12.318 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.030 -10.885 -12.964 1.00 0.00 H new ATOM 316 N ARG A 22 -13.792 -11.950 -11.022 1.00 0.00 N ATOM 317 CA ARG A 22 -14.544 -13.137 -10.639 1.00 0.00 C ATOM 318 C ARG A 22 -13.917 -13.790 -9.414 1.00 0.00 C ATOM 319 O ARG A 22 -12.859 -14.410 -9.501 1.00 0.00 O ATOM 320 CB ARG A 22 -14.567 -14.132 -11.801 1.00 0.00 C ATOM 321 CG ARG A 22 -15.737 -13.804 -12.732 1.00 0.00 C ATOM 322 CD ARG A 22 -15.537 -14.514 -14.071 1.00 0.00 C ATOM 323 NE ARG A 22 -14.720 -13.694 -14.959 1.00 0.00 N ATOM 324 CZ ARG A 22 -14.222 -14.189 -16.088 1.00 0.00 C ATOM 325 NH1 ARG A 22 -13.495 -13.436 -16.866 1.00 0.00 N ATOM 326 NH2 ARG A 22 -14.462 -15.429 -16.417 1.00 0.00 N ATOM 0 H ARG A 22 -12.874 -12.141 -11.423 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.565 -12.842 -10.395 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.627 -14.087 -12.351 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.665 -15.149 -11.421 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.676 -14.119 -12.278 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.803 -12.727 -12.886 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.057 -15.479 -13.911 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.504 -14.712 -14.534 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.527 -12.724 -14.709 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.308 -12.467 -16.608 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.113 -13.816 -17.732 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.031 -16.017 -15.808 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.081 -15.810 -17.283 1.00 0.00 H new ATOM 340 N GLY A 23 -14.578 -13.643 -8.271 1.00 0.00 N ATOM 341 CA GLY A 23 -14.075 -14.219 -7.031 1.00 0.00 C ATOM 342 C GLY A 23 -14.611 -13.460 -5.823 1.00 0.00 C ATOM 343 O GLY A 23 -13.871 -12.746 -5.149 1.00 0.00 O ATOM 0 H GLY A 23 -15.457 -13.134 -8.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.368 -15.267 -6.967 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.985 -14.192 -7.028 1.00 0.00 H new ATOM 347 N ARG A 24 -15.901 -13.617 -5.554 1.00 0.00 N ATOM 348 CA ARG A 24 -16.517 -12.936 -4.423 1.00 0.00 C ATOM 349 C ARG A 24 -16.233 -13.688 -3.126 1.00 0.00 C ATOM 350 O ARG A 24 -16.758 -13.337 -2.070 1.00 0.00 O ATOM 351 CB ARG A 24 -18.029 -12.832 -4.635 1.00 0.00 C ATOM 352 CG ARG A 24 -18.614 -14.233 -4.826 1.00 0.00 C ATOM 353 CD ARG A 24 -19.427 -14.282 -6.122 1.00 0.00 C ATOM 354 NE ARG A 24 -18.611 -13.842 -7.249 1.00 0.00 N ATOM 355 CZ ARG A 24 -17.745 -14.663 -7.833 1.00 0.00 C ATOM 356 NH1 ARG A 24 -17.024 -14.243 -8.836 1.00 0.00 N ATOM 357 NH2 ARG A 24 -17.612 -15.887 -7.401 1.00 0.00 N ATOM 0 H ARG A 24 -16.535 -14.203 -6.097 1.00 0.00 H new ATOM 0 HA ARG A 24 -16.092 -11.935 -4.350 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -18.495 -12.345 -3.778 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -18.243 -12.215 -5.507 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.812 -14.970 -4.861 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -19.248 -14.491 -3.978 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -19.784 -15.297 -6.297 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -20.307 -13.646 -6.031 1.00 0.00 H new ATOM 0 HE ARG A 24 -18.707 -12.887 -7.595 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.125 -13.285 -9.171 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.359 -14.873 -9.285 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.173 -16.214 -6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.947 -16.517 -7.850 1.00 0.00 H new ATOM 371 N GLY A 25 -15.399 -14.723 -3.212 1.00 0.00 N ATOM 372 CA GLY A 25 -15.056 -15.512 -2.034 1.00 0.00 C ATOM 373 C GLY A 25 -13.660 -15.164 -1.531 1.00 0.00 C ATOM 374 O GLY A 25 -12.806 -16.038 -1.384 1.00 0.00 O ATOM 0 H GLY A 25 -14.953 -15.031 -4.076 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.786 -15.331 -1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -15.105 -16.574 -2.276 1.00 0.00 H new ATOM 378 N CYS A 26 -13.435 -13.881 -1.264 1.00 0.00 N ATOM 379 CA CYS A 26 -12.138 -13.429 -0.775 1.00 0.00 C ATOM 380 C CYS A 26 -12.034 -13.623 0.726 1.00 0.00 C ATOM 381 O CYS A 26 -12.681 -12.922 1.503 1.00 0.00 O ATOM 382 CB CYS A 26 -11.928 -11.954 -1.123 1.00 0.00 C ATOM 383 SG CYS A 26 -10.173 -11.539 -0.969 1.00 0.00 S ATOM 0 H CYS A 26 -14.128 -13.142 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.364 -14.025 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.271 -11.757 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.521 -11.325 -0.459 1.00 0.00 H new ATOM 388 N ILE A 27 -11.205 -14.583 1.120 1.00 0.00 N ATOM 389 CA ILE A 27 -11.008 -14.873 2.535 1.00 0.00 C ATOM 390 C ILE A 27 -9.617 -14.443 2.976 1.00 0.00 C ATOM 391 O ILE A 27 -8.655 -14.553 2.220 1.00 0.00 O ATOM 392 CB ILE A 27 -11.196 -16.363 2.798 1.00 0.00 C ATOM 393 CG1 ILE A 27 -11.194 -16.622 4.307 1.00 0.00 C ATOM 394 CG2 ILE A 27 -10.053 -17.135 2.150 1.00 0.00 C ATOM 395 CD1 ILE A 27 -11.612 -18.068 4.581 1.00 0.00 C ATOM 0 H ILE A 27 -10.663 -15.169 0.485 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.748 -14.314 3.108 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.146 -16.691 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -10.201 -16.436 4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.878 -15.935 4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.183 -18.201 2.335 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -10.053 -16.951 1.076 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.105 -16.806 2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.610 -18.250 5.656 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.614 -18.238 4.186 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.911 -18.747 4.097 1.00 0.00 H new ATOM 407 N CYS A 28 -9.528 -13.950 4.204 1.00 0.00 N ATOM 408 CA CYS A 28 -8.256 -13.492 4.752 1.00 0.00 C ATOM 409 C CYS A 28 -7.952 -14.194 6.070 1.00 0.00 C ATOM 410 O CYS A 28 -8.818 -14.848 6.652 1.00 0.00 O ATOM 411 CB CYS A 28 -8.300 -11.979 4.981 1.00 0.00 C ATOM 412 SG CYS A 28 -9.007 -11.162 3.529 1.00 0.00 S ATOM 0 H CYS A 28 -10.320 -13.857 4.840 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.470 -13.732 4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.897 -11.752 5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.295 -11.601 5.170 1.00 0.00 H new ATOM 417 N SER A 29 -6.715 -14.053 6.531 1.00 0.00 N ATOM 418 CA SER A 29 -6.298 -14.676 7.785 1.00 0.00 C ATOM 419 C SER A 29 -7.017 -14.034 8.968 1.00 0.00 C ATOM 420 O SER A 29 -7.805 -13.104 8.798 1.00 0.00 O ATOM 421 CB SER A 29 -4.787 -14.528 7.964 1.00 0.00 C ATOM 422 OG SER A 29 -4.144 -15.720 7.533 1.00 0.00 O ATOM 0 H SER A 29 -5.986 -13.517 6.060 1.00 0.00 H new ATOM 0 HA SER A 29 -6.558 -15.734 7.747 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.423 -13.676 7.389 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.551 -14.331 9.010 1.00 0.00 H new ATOM 0 HG SER A 29 -3.175 -15.628 7.645 1.00 0.00 H new ATOM 428 N ILE A 30 -6.738 -14.538 10.167 1.00 0.00 N ATOM 429 CA ILE A 30 -7.363 -14.007 11.371 1.00 0.00 C ATOM 430 C ILE A 30 -7.001 -12.538 11.563 1.00 0.00 C ATOM 431 O ILE A 30 -7.769 -11.767 12.141 1.00 0.00 O ATOM 432 CB ILE A 30 -6.918 -14.817 12.586 1.00 0.00 C ATOM 433 CG1 ILE A 30 -7.810 -14.477 13.783 1.00 0.00 C ATOM 434 CG2 ILE A 30 -5.472 -14.481 12.925 1.00 0.00 C ATOM 435 CD1 ILE A 30 -8.926 -15.516 13.904 1.00 0.00 C ATOM 0 H ILE A 30 -6.088 -15.307 10.329 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.445 -14.084 11.263 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.000 -15.880 12.358 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.217 -14.458 14.697 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.238 -13.482 13.659 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.158 -15.061 13.793 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.833 -14.724 12.076 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.389 -13.418 13.150 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -9.560 -15.272 14.757 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.526 -15.513 12.994 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.489 -16.504 14.048 1.00 0.00 H new ATOM 447 N MET A 31 -5.829 -12.153 11.072 1.00 0.00 N ATOM 448 CA MET A 31 -5.376 -10.773 11.194 1.00 0.00 C ATOM 449 C MET A 31 -5.944 -9.922 10.065 1.00 0.00 C ATOM 450 O MET A 31 -6.272 -8.752 10.262 1.00 0.00 O ATOM 451 CB MET A 31 -3.848 -10.725 11.156 1.00 0.00 C ATOM 452 CG MET A 31 -3.282 -11.870 11.997 1.00 0.00 C ATOM 453 SD MET A 31 -1.690 -11.369 12.700 1.00 0.00 S ATOM 454 CE MET A 31 -1.364 -12.885 13.635 1.00 0.00 C ATOM 0 H MET A 31 -5.179 -12.773 10.589 1.00 0.00 H new ATOM 0 HA MET A 31 -5.729 -10.374 12.145 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.496 -10.806 10.128 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.494 -9.768 11.539 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.979 -12.129 12.794 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.156 -12.761 11.381 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.412 -12.793 14.157 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.162 -13.044 14.361 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.322 -13.733 12.951 1.00 0.00 H new ATOM 464 N GLY A 32 -6.058 -10.516 8.883 1.00 0.00 N ATOM 465 CA GLY A 32 -6.589 -9.801 7.730 1.00 0.00 C ATOM 466 C GLY A 32 -5.465 -9.346 6.807 1.00 0.00 C ATOM 467 O GLY A 32 -5.268 -8.148 6.597 1.00 0.00 O ATOM 0 H GLY A 32 -5.792 -11.483 8.699 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.276 -10.446 7.182 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.162 -8.936 8.065 1.00 0.00 H new ATOM 471 N THR A 33 -4.731 -10.306 6.257 1.00 0.00 N ATOM 472 CA THR A 33 -3.627 -9.990 5.357 1.00 0.00 C ATOM 473 C THR A 33 -3.549 -11.009 4.224 1.00 0.00 C ATOM 474 O THR A 33 -3.269 -10.657 3.079 1.00 0.00 O ATOM 475 CB THR A 33 -2.307 -9.986 6.130 1.00 0.00 C ATOM 476 OG1 THR A 33 -1.251 -9.611 5.258 1.00 0.00 O ATOM 477 CG2 THR A 33 -2.038 -11.382 6.691 1.00 0.00 C ATOM 0 H THR A 33 -4.878 -11.303 6.416 1.00 0.00 H new ATOM 0 HA THR A 33 -3.803 -9.002 4.932 1.00 0.00 H new ATOM 0 HB THR A 33 -2.369 -9.273 6.952 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.405 -9.606 5.752 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.097 -11.378 7.242 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.849 -11.667 7.361 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.976 -12.098 5.871 1.00 0.00 H new ATOM 485 N ASN A 34 -3.799 -12.272 4.551 1.00 0.00 N ATOM 486 CA ASN A 34 -3.753 -13.333 3.552 1.00 0.00 C ATOM 487 C ASN A 34 -5.037 -13.351 2.732 1.00 0.00 C ATOM 488 O ASN A 34 -5.660 -14.398 2.559 1.00 0.00 O ATOM 489 CB ASN A 34 -3.565 -14.688 4.237 1.00 0.00 C ATOM 490 CG ASN A 34 -2.982 -15.694 3.249 1.00 0.00 C ATOM 491 OD1 ASN A 34 -3.702 -16.551 2.738 1.00 0.00 O ATOM 492 ND2 ASN A 34 -1.714 -15.640 2.951 1.00 0.00 N ATOM 0 H ASN A 34 -4.034 -12.585 5.493 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.911 -13.143 2.886 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.902 -14.582 5.095 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.521 -15.049 4.616 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.316 -16.309 2.292 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -1.120 -14.928 3.376 1.00 0.00 H new ATOM 499 N CYS A 35 -5.428 -12.185 2.230 1.00 0.00 N ATOM 500 CA CYS A 35 -6.641 -12.083 1.430 1.00 0.00 C ATOM 501 C CYS A 35 -6.431 -12.705 0.053 1.00 0.00 C ATOM 502 O CYS A 35 -5.522 -12.320 -0.680 1.00 0.00 O ATOM 503 CB CYS A 35 -7.046 -10.616 1.275 1.00 0.00 C ATOM 504 SG CYS A 35 -7.529 -9.943 2.886 1.00 0.00 S ATOM 0 H CYS A 35 -4.928 -11.306 2.361 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.436 -12.625 1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.216 -10.041 0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.874 -10.530 0.571 1.00 0.00 H new ATOM 509 N GLU A 36 -7.278 -13.671 -0.292 1.00 0.00 N ATOM 510 CA GLU A 36 -7.169 -14.339 -1.583 1.00 0.00 C ATOM 511 C GLU A 36 -8.546 -14.549 -2.205 1.00 0.00 C ATOM 512 O GLU A 36 -9.408 -15.206 -1.619 1.00 0.00 O ATOM 513 CB GLU A 36 -6.472 -15.692 -1.416 1.00 0.00 C ATOM 514 CG GLU A 36 -5.000 -15.468 -1.064 1.00 0.00 C ATOM 515 CD GLU A 36 -4.321 -16.807 -0.795 1.00 0.00 C ATOM 516 OE1 GLU A 36 -4.369 -17.659 -1.667 1.00 0.00 O ATOM 517 OE2 GLU A 36 -3.762 -16.961 0.278 1.00 0.00 O ATOM 0 H GLU A 36 -8.040 -14.005 0.298 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.580 -13.704 -2.245 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.960 -16.270 -0.632 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.553 -16.271 -2.336 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.496 -14.953 -1.882 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.920 -14.827 -0.186 1.00 0.00 H new ATOM 524 N CYS A 37 -8.739 -13.987 -3.399 1.00 0.00 N ATOM 525 CA CYS A 37 -10.009 -14.120 -4.104 1.00 0.00 C ATOM 526 C CYS A 37 -10.196 -15.548 -4.591 1.00 0.00 C ATOM 527 O CYS A 37 -9.437 -16.025 -5.440 1.00 0.00 O ATOM 528 CB CYS A 37 -10.058 -13.170 -5.301 1.00 0.00 C ATOM 529 SG CYS A 37 -11.322 -11.908 -5.011 1.00 0.00 S ATOM 0 H CYS A 37 -8.035 -13.439 -3.894 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.810 -13.866 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.085 -12.700 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.284 -13.725 -6.211 1.00 0.00 H new ATOM 534 N LYS A 38 -11.208 -16.222 -4.046 1.00 0.00 N ATOM 535 CA LYS A 38 -11.490 -17.600 -4.426 1.00 0.00 C ATOM 536 C LYS A 38 -12.944 -17.748 -4.890 1.00 0.00 C ATOM 537 O LYS A 38 -13.825 -17.021 -4.426 1.00 0.00 O ATOM 538 CB LYS A 38 -11.234 -18.525 -3.231 1.00 0.00 C ATOM 539 CG LYS A 38 -9.725 -18.694 -3.012 1.00 0.00 C ATOM 540 CD LYS A 38 -9.473 -19.876 -2.077 1.00 0.00 C ATOM 541 CE LYS A 38 -10.289 -19.698 -0.799 1.00 0.00 C ATOM 542 NZ LYS A 38 -9.656 -20.474 0.304 1.00 0.00 N ATOM 0 H LYS A 38 -11.841 -15.837 -3.345 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.833 -17.875 -5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.696 -18.111 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.695 -19.497 -3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.225 -18.859 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.305 -17.783 -2.585 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.748 -20.808 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.412 -19.944 -1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.342 -18.642 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.312 -20.038 -0.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.211 -20.354 1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.628 -21.482 0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.687 -20.129 0.460 1.00 0.00 H new ATOM 556 N PRO A 39 -13.212 -18.671 -5.790 1.00 0.00 N ATOM 557 CA PRO A 39 -14.591 -18.908 -6.314 1.00 0.00 C ATOM 558 C PRO A 39 -15.516 -19.497 -5.251 1.00 0.00 C ATOM 559 O PRO A 39 -15.204 -19.476 -4.060 1.00 0.00 O ATOM 560 CB PRO A 39 -14.381 -19.899 -7.465 1.00 0.00 C ATOM 561 CG PRO A 39 -13.097 -20.593 -7.160 1.00 0.00 C ATOM 562 CD PRO A 39 -12.233 -19.584 -6.411 1.00 0.00 C ATOM 0 HA PRO A 39 -15.073 -17.982 -6.628 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -15.206 -20.609 -7.528 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -14.331 -19.383 -8.424 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -13.270 -21.482 -6.554 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.606 -20.922 -8.076 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.609 -20.071 -5.661 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.563 -19.052 -7.087 1.00 0.00 H new ATOM 570 N ARG A 40 -16.653 -20.026 -5.693 1.00 0.00 N ATOM 571 CA ARG A 40 -17.617 -20.620 -4.776 1.00 0.00 C ATOM 572 C ARG A 40 -16.913 -21.535 -3.778 1.00 0.00 C ATOM 573 O ARG A 40 -15.715 -21.793 -3.898 1.00 0.00 O ATOM 574 CB ARG A 40 -18.655 -21.425 -5.562 1.00 0.00 C ATOM 575 CG ARG A 40 -19.481 -20.477 -6.435 1.00 0.00 C ATOM 576 CD ARG A 40 -20.624 -21.253 -7.092 1.00 0.00 C ATOM 577 NE ARG A 40 -21.393 -20.375 -7.966 1.00 0.00 N ATOM 578 CZ ARG A 40 -22.660 -20.643 -8.268 1.00 0.00 C ATOM 579 NH1 ARG A 40 -23.327 -19.841 -9.051 1.00 0.00 N ATOM 580 NH2 ARG A 40 -23.235 -21.707 -7.779 1.00 0.00 N ATOM 0 H ARG A 40 -16.927 -20.055 -6.675 1.00 0.00 H new ATOM 0 HA ARG A 40 -18.114 -19.818 -4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -18.158 -22.170 -6.184 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -19.307 -21.966 -4.876 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -19.881 -19.664 -5.829 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -18.848 -20.025 -7.199 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -20.223 -22.089 -7.666 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -21.274 -21.675 -6.326 1.00 0.00 H new ATOM 0 HE ARG A 40 -20.951 -19.541 -8.352 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -22.877 -19.009 -9.431 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -24.299 -20.046 -9.283 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -22.713 -22.333 -7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -24.207 -21.913 -8.010 1.00 0.00 H new ATOM 594 N LEU A 41 -17.664 -22.021 -2.797 1.00 0.00 N ATOM 595 CA LEU A 41 -17.100 -22.907 -1.784 1.00 0.00 C ATOM 596 C LEU A 41 -16.812 -24.283 -2.377 1.00 0.00 C ATOM 597 O LEU A 41 -16.615 -25.255 -1.646 1.00 0.00 O ATOM 598 CB LEU A 41 -18.074 -23.047 -0.613 1.00 0.00 C ATOM 599 CG LEU A 41 -17.975 -21.812 0.284 1.00 0.00 C ATOM 600 CD1 LEU A 41 -18.294 -20.559 -0.533 1.00 0.00 C ATOM 601 CD2 LEU A 41 -18.978 -21.938 1.434 1.00 0.00 C ATOM 0 H LEU A 41 -18.657 -21.819 -2.681 1.00 0.00 H new ATOM 0 HA LEU A 41 -16.165 -22.474 -1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -19.093 -23.159 -0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -17.844 -23.945 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 41 -16.965 -21.735 0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -18.223 -19.680 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -17.582 -20.469 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -19.304 -20.634 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -18.909 -21.059 2.075 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -19.987 -22.014 1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -18.752 -22.831 2.017 1.00 0.00 H new ATOM 613 N ILE A 42 -16.790 -24.359 -3.703 1.00 0.00 N ATOM 614 CA ILE A 42 -16.525 -25.622 -4.383 1.00 0.00 C ATOM 615 C ILE A 42 -15.278 -26.288 -3.810 1.00 0.00 C ATOM 616 O ILE A 42 -14.305 -25.615 -3.469 1.00 0.00 O ATOM 617 CB ILE A 42 -16.335 -25.380 -5.880 1.00 0.00 C ATOM 618 CG1 ILE A 42 -16.530 -26.695 -6.638 1.00 0.00 C ATOM 619 CG2 ILE A 42 -14.924 -24.849 -6.138 1.00 0.00 C ATOM 620 CD1 ILE A 42 -17.987 -26.813 -7.089 1.00 0.00 C ATOM 0 H ILE A 42 -16.951 -23.567 -4.325 1.00 0.00 H new ATOM 0 HA ILE A 42 -17.379 -26.282 -4.228 1.00 0.00 H new ATOM 0 HB ILE A 42 -17.066 -24.649 -6.224 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -15.867 -26.731 -7.502 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -16.267 -27.538 -5.999 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -14.790 -24.677 -7.206 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -14.784 -23.912 -5.599 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -14.192 -25.579 -5.793 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -18.126 -27.750 -7.629 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -18.640 -26.797 -6.217 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -18.234 -25.977 -7.743 1.00 0.00 H new ATOM 632 N MET A 43 -15.314 -27.612 -3.709 1.00 0.00 N ATOM 633 CA MET A 43 -14.182 -28.359 -3.176 1.00 0.00 C ATOM 634 C MET A 43 -13.292 -28.865 -4.307 1.00 0.00 C ATOM 635 O MET A 43 -13.768 -29.509 -5.242 1.00 0.00 O ATOM 636 CB MET A 43 -14.681 -29.544 -2.348 1.00 0.00 C ATOM 637 CG MET A 43 -15.778 -29.074 -1.392 1.00 0.00 C ATOM 638 SD MET A 43 -17.400 -29.458 -2.100 1.00 0.00 S ATOM 639 CE MET A 43 -18.355 -29.308 -0.570 1.00 0.00 C ATOM 0 H MET A 43 -16.109 -28.187 -3.987 1.00 0.00 H new ATOM 0 HA MET A 43 -13.599 -27.692 -2.541 1.00 0.00 H new ATOM 0 HB2 MET A 43 -15.066 -30.324 -3.005 1.00 0.00 H new ATOM 0 HB3 MET A 43 -13.856 -29.981 -1.785 1.00 0.00 H new ATOM 0 HG2 MET A 43 -15.666 -29.563 -0.424 1.00 0.00 H new ATOM 0 HG3 MET A 43 -15.689 -28.002 -1.219 1.00 0.00 H new ATOM 0 HE1 MET A 43 -19.406 -29.508 -0.776 1.00 0.00 H new ATOM 0 HE2 MET A 43 -17.986 -30.027 0.161 1.00 0.00 H new ATOM 0 HE3 MET A 43 -18.249 -28.299 -0.172 1.00 0.00 H new ATOM 649 N GLU A 44 -12.000 -28.570 -4.215 1.00 0.00 N ATOM 650 CA GLU A 44 -11.053 -29.001 -5.237 1.00 0.00 C ATOM 651 C GLU A 44 -11.250 -30.478 -5.561 1.00 0.00 C ATOM 652 O GLU A 44 -10.736 -30.978 -6.561 1.00 0.00 O ATOM 653 CB GLU A 44 -9.620 -28.770 -4.751 1.00 0.00 C ATOM 654 CG GLU A 44 -8.692 -28.603 -5.955 1.00 0.00 C ATOM 655 CD GLU A 44 -8.593 -27.130 -6.335 1.00 0.00 C ATOM 656 OE1 GLU A 44 -8.241 -26.339 -5.476 1.00 0.00 O ATOM 657 OE2 GLU A 44 -8.869 -26.815 -7.481 1.00 0.00 O ATOM 0 H GLU A 44 -11.586 -28.038 -3.449 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.230 -28.416 -6.140 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.578 -27.882 -4.120 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -9.292 -29.611 -4.140 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.702 -28.994 -5.719 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.070 -29.180 -6.799 1.00 0.00 H new ATOM 664 N GLY A 45 -11.997 -31.171 -4.707 1.00 0.00 N ATOM 665 CA GLY A 45 -12.254 -32.591 -4.913 1.00 0.00 C ATOM 666 C GLY A 45 -13.284 -33.109 -3.914 1.00 0.00 C ATOM 667 O GLY A 45 -14.416 -33.421 -4.284 1.00 0.00 O ATOM 0 H GLY A 45 -12.431 -30.776 -3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -12.612 -32.756 -5.929 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -11.325 -33.152 -4.807 1.00 0.00 H new ATOM 671 N LEU A 46 -12.880 -33.197 -2.649 1.00 0.00 N ATOM 672 CA LEU A 46 -13.771 -33.681 -1.598 1.00 0.00 C ATOM 673 C LEU A 46 -13.973 -32.608 -0.531 1.00 0.00 C ATOM 674 O LEU A 46 -15.089 -32.135 -0.318 1.00 0.00 O ATOM 675 CB LEU A 46 -13.190 -34.941 -0.953 1.00 0.00 C ATOM 676 CG LEU A 46 -12.082 -35.512 -1.844 1.00 0.00 C ATOM 677 CD1 LEU A 46 -10.823 -34.643 -1.742 1.00 0.00 C ATOM 678 CD2 LEU A 46 -11.751 -36.937 -1.391 1.00 0.00 C ATOM 0 H LEU A 46 -11.946 -32.941 -2.328 1.00 0.00 H new ATOM 0 HA LEU A 46 -14.735 -33.918 -2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -12.792 -34.706 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.975 -35.684 -0.811 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.426 -35.522 -2.878 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.042 -35.058 -2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.054 -33.628 -2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.477 -34.624 -0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.963 -37.346 -2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -11.413 -36.920 -0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -12.641 -37.561 -1.472 1.00 0.00 H new ATOM 690 N GLY A 47 -12.889 -32.230 0.135 1.00 0.00 N ATOM 691 CA GLY A 47 -12.962 -31.213 1.177 1.00 0.00 C ATOM 692 C GLY A 47 -11.569 -30.754 1.587 1.00 0.00 C ATOM 693 O GLY A 47 -11.278 -30.607 2.774 1.00 0.00 O ATOM 0 H GLY A 47 -11.956 -32.609 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -13.539 -30.361 0.819 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -13.488 -31.612 2.044 1.00 0.00 H new ATOM 697 N LEU A 48 -10.710 -30.530 0.598 1.00 0.00 N ATOM 698 CA LEU A 48 -9.348 -30.089 0.872 1.00 0.00 C ATOM 699 C LEU A 48 -9.251 -28.568 0.790 1.00 0.00 C ATOM 700 O LEU A 48 -8.570 -27.937 1.597 1.00 0.00 O ATOM 701 CB LEU A 48 -8.374 -30.734 -0.121 1.00 0.00 C ATOM 702 CG LEU A 48 -7.067 -29.927 -0.175 1.00 0.00 C ATOM 703 CD1 LEU A 48 -5.923 -30.848 -0.600 1.00 0.00 C ATOM 704 CD2 LEU A 48 -7.175 -28.764 -1.180 1.00 0.00 C ATOM 0 H LEU A 48 -10.930 -30.645 -0.391 1.00 0.00 H new ATOM 0 HA LEU A 48 -9.080 -30.399 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -8.165 -31.761 0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.826 -30.776 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.876 -29.515 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.994 -30.280 -0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.822 -31.659 0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.137 -31.263 -1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.236 -28.210 -1.198 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.381 -29.160 -2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.984 -28.098 -0.880 1.00 0.00 H new ATOM 716 N ALA A 49 -9.936 -27.986 -0.187 1.00 0.00 N ATOM 717 CA ALA A 49 -9.920 -26.540 -0.362 1.00 0.00 C ATOM 718 C ALA A 49 -10.123 -25.834 0.976 1.00 0.00 C ATOM 719 O ALA A 49 -11.191 -25.985 1.547 1.00 0.00 O ATOM 720 CB ALA A 49 -11.022 -26.118 -1.336 1.00 0.00 C ATOM 0 H ALA A 49 -10.506 -28.490 -0.866 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.949 -26.254 -0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -11.002 -25.035 -1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.858 -26.597 -2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -11.992 -26.420 -0.941 1.00 0.00 H new TER 726 ALA A 49