USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 Set 1.1: A 6 CYS SG : rot 115:sc= 1 USER MOD Set 1.2: A 9 CYS SG : rot -86:sc= 0.182 USER MOD Set 1.3: A 39 CYS SG : rot 153:sc= 0.868 USER MOD Set 1.4: A 42 CYS SG : rot -42:sc= 0.883 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -84:sc= 0.396 USER MOD Single : A 11 TYR OH : rot 174:sc= -0.0208 USER MOD Single : A 13 TYR OH : rot 180:sc= -4.58! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 123:sc= 0.982 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -122:sc= 0.781 (180deg=-0.745) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.119 K(o=-0.12,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -3.840 7.657 -0.546 1.00 0.00 N ATOM 33 CA ILE A 3 -3.171 7.003 0.566 1.00 0.00 C ATOM 34 C ILE A 3 -4.066 5.887 1.108 1.00 0.00 C ATOM 35 O ILE A 3 -5.293 5.954 1.064 1.00 0.00 O ATOM 36 CB ILE A 3 -2.761 8.030 1.623 1.00 0.00 C ATOM 37 CG1 ILE A 3 -1.849 9.102 1.021 1.00 0.00 C ATOM 38 CG2 ILE A 3 -2.121 7.346 2.833 1.00 0.00 C ATOM 39 CD1 ILE A 3 -2.224 10.493 1.535 1.00 0.00 C ATOM 0 HA ILE A 3 -2.244 6.536 0.232 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.660 8.534 1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.811 8.885 1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.924 9.080 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.839 8.099 3.569 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.834 6.652 3.278 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.233 6.799 2.515 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.561 11.236 1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.255 10.717 1.260 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.124 10.519 2.620 1.00 0.00 H new ATOM 51 N TYR A 4 -3.415 4.845 1.629 1.00 0.00 N ATOM 52 CA TYR A 4 -4.118 3.705 2.182 1.00 0.00 C ATOM 53 C TYR A 4 -3.534 3.348 3.542 1.00 0.00 C ATOM 54 O TYR A 4 -2.315 3.398 3.696 1.00 0.00 O ATOM 55 CB TYR A 4 -4.009 2.525 1.220 1.00 0.00 C ATOM 56 CG TYR A 4 -4.753 2.735 -0.077 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.257 3.632 -1.031 1.00 0.00 C ATOM 58 CD2 TYR A 4 -5.938 2.032 -0.326 1.00 0.00 C ATOM 59 CE1 TYR A 4 -4.946 3.826 -2.234 1.00 0.00 C ATOM 60 CE2 TYR A 4 -6.627 2.226 -1.530 1.00 0.00 C ATOM 61 CZ TYR A 4 -6.131 3.122 -2.484 1.00 0.00 C ATOM 62 OH TYR A 4 -6.802 3.311 -3.656 1.00 0.00 O ATOM 0 H TYR A 4 -2.398 4.775 1.676 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.171 3.952 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.957 2.341 1.001 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.394 1.630 1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.343 4.174 -0.839 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.321 1.340 0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.564 4.518 -2.969 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.541 1.684 -1.722 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.602 2.746 -3.670 1.00 0.00 H new ATOM 72 N VAL A 5 -4.397 3.001 4.485 1.00 0.00 N ATOM 73 CA VAL A 5 -3.943 2.642 5.818 1.00 0.00 C ATOM 74 C VAL A 5 -4.552 1.295 6.214 1.00 0.00 C ATOM 75 O VAL A 5 -5.711 1.019 5.906 1.00 0.00 O ATOM 76 CB VAL A 5 -4.279 3.763 6.805 1.00 0.00 C ATOM 77 CG1 VAL A 5 -5.755 3.717 7.205 1.00 0.00 C ATOM 78 CG2 VAL A 5 -3.374 3.697 8.037 1.00 0.00 C ATOM 0 H VAL A 5 -5.408 2.961 4.353 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.859 2.526 5.834 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.097 4.715 6.306 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.967 4.524 7.907 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.376 3.835 6.317 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.975 2.759 7.676 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.633 4.504 8.722 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.510 2.738 8.537 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.333 3.802 7.730 1.00 0.00 H new ATOM 88 N CYS A 6 -3.744 0.493 6.891 1.00 0.00 N ATOM 89 CA CYS A 6 -4.189 -0.819 7.331 1.00 0.00 C ATOM 90 C CYS A 6 -5.126 -0.632 8.526 1.00 0.00 C ATOM 91 O CYS A 6 -4.964 0.307 9.305 1.00 0.00 O ATOM 92 CB CYS A 6 -3.009 -1.732 7.669 1.00 0.00 C ATOM 93 SG CYS A 6 -3.459 -3.473 8.009 1.00 0.00 S ATOM 0 H CYS A 6 -2.784 0.726 7.146 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.727 -1.314 6.522 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.301 -1.710 6.840 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.493 -1.328 8.540 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.947 -4.240 7.093 1.00 0.00 H new ATOM 98 N THR A 7 -6.084 -1.540 8.634 1.00 0.00 N ATOM 99 CA THR A 7 -7.047 -1.486 9.720 1.00 0.00 C ATOM 100 C THR A 7 -6.711 -2.535 10.783 1.00 0.00 C ATOM 101 O THR A 7 -7.540 -2.848 11.636 1.00 0.00 O ATOM 102 CB THR A 7 -8.445 -1.655 9.122 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.292 -2.703 8.170 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.872 -0.449 8.283 1.00 0.00 C ATOM 0 H THR A 7 -6.214 -2.318 7.987 1.00 0.00 H new ATOM 0 HA THR A 7 -7.011 -0.525 10.233 1.00 0.00 H new ATOM 0 HB THR A 7 -9.166 -1.813 9.924 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.958 -2.332 7.326 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.871 -0.620 7.882 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.880 0.444 8.908 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.170 -0.311 7.461 1.00 0.00 H new ATOM 112 N VAL A 8 -5.493 -3.049 10.696 1.00 0.00 N ATOM 113 CA VAL A 8 -5.036 -4.055 11.640 1.00 0.00 C ATOM 114 C VAL A 8 -3.978 -3.443 12.560 1.00 0.00 C ATOM 115 O VAL A 8 -4.017 -3.639 13.774 1.00 0.00 O ATOM 116 CB VAL A 8 -4.533 -5.288 10.886 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.158 -6.409 11.858 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.568 -5.768 9.867 1.00 0.00 C ATOM 0 H VAL A 8 -4.808 -2.788 9.986 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.859 -4.389 12.271 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.634 -5.003 10.340 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.804 -7.274 11.297 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.370 -6.062 12.527 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.033 -6.690 12.444 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.185 -6.645 9.345 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.493 -6.027 10.382 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.764 -4.974 9.146 1.00 0.00 H new ATOM 128 N CYS A 9 -3.057 -2.714 11.947 1.00 0.00 N ATOM 129 CA CYS A 9 -1.990 -2.072 12.696 1.00 0.00 C ATOM 130 C CYS A 9 -2.071 -0.564 12.450 1.00 0.00 C ATOM 131 O CYS A 9 -2.397 0.200 13.357 1.00 0.00 O ATOM 132 CB CYS A 9 -0.618 -2.638 12.325 1.00 0.00 C ATOM 133 SG CYS A 9 -0.435 -3.116 10.568 1.00 0.00 S ATOM 0 H CYS A 9 -3.028 -2.554 10.940 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.117 -2.273 13.760 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.143 -1.896 12.566 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.420 -3.511 12.947 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.861 -4.333 10.403 1.00 0.00 H new ATOM 138 N GLY A 10 -1.767 -0.181 11.218 1.00 0.00 N ATOM 139 CA GLY A 10 -1.801 1.222 10.842 1.00 0.00 C ATOM 140 C GLY A 10 -0.642 1.566 9.905 1.00 0.00 C ATOM 141 O GLY A 10 0.224 2.384 10.209 1.00 0.00 O ATOM 0 H GLY A 10 -1.496 -0.817 10.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.748 1.448 10.353 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.747 1.843 11.736 1.00 0.00 H new ATOM 145 N TYR A 11 -0.645 0.914 8.740 1.00 0.00 N ATOM 146 CA TYR A 11 0.385 1.127 7.744 1.00 0.00 C ATOM 147 C TYR A 11 -0.135 2.049 6.651 1.00 0.00 C ATOM 148 O TYR A 11 -0.865 1.584 5.778 1.00 0.00 O ATOM 149 CB TYR A 11 0.811 -0.218 7.159 1.00 0.00 C ATOM 150 CG TYR A 11 1.862 -0.101 6.081 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.095 0.496 6.368 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.603 -0.590 4.795 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.069 0.604 5.369 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.577 -0.483 3.796 1.00 0.00 C ATOM 155 CZ TYR A 11 3.811 0.115 4.083 1.00 0.00 C ATOM 156 OH TYR A 11 4.760 0.219 3.109 1.00 0.00 O ATOM 0 H TYR A 11 -1.356 0.234 8.471 1.00 0.00 H new ATOM 0 HA TYR A 11 1.251 1.599 8.207 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.194 -0.849 7.961 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.065 -0.720 6.748 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.295 0.873 7.360 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.651 -1.050 4.574 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.020 1.065 5.590 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.378 -0.861 2.804 1.00 0.00 H new ATOM 0 HH TYR A 11 4.458 -0.255 2.306 1.00 0.00 H new ATOM 166 N GLU A 12 0.242 3.318 6.716 1.00 0.00 N ATOM 167 CA GLU A 12 -0.199 4.281 5.722 1.00 0.00 C ATOM 168 C GLU A 12 0.634 4.146 4.446 1.00 0.00 C ATOM 169 O GLU A 12 1.662 4.794 4.265 1.00 0.00 O ATOM 170 CB GLU A 12 -0.131 5.707 6.273 1.00 0.00 C ATOM 171 CG GLU A 12 1.309 6.093 6.619 1.00 0.00 C ATOM 172 CD GLU A 12 1.367 6.867 7.938 1.00 0.00 C ATOM 173 OE1 GLU A 12 0.659 6.517 8.894 1.00 0.00 O ATOM 174 OE2 GLU A 12 2.184 7.866 7.948 1.00 0.00 O ATOM 0 H GLU A 12 0.848 3.701 7.442 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.240 4.070 5.477 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.531 6.404 5.537 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.757 5.787 7.162 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.922 5.195 6.693 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.729 6.701 5.818 1.00 0.00 H new ATOM 181 N TYR A 13 0.159 3.276 3.552 1.00 0.00 N ATOM 182 CA TYR A 13 0.833 3.032 2.292 1.00 0.00 C ATOM 183 C TYR A 13 0.716 4.258 1.398 1.00 0.00 C ATOM 184 O TYR A 13 -0.320 4.919 1.428 1.00 0.00 O ATOM 185 CB TYR A 13 0.218 1.809 1.617 1.00 0.00 C ATOM 186 CG TYR A 13 0.848 1.475 0.286 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.977 0.648 0.235 1.00 0.00 C ATOM 188 CD2 TYR A 13 0.304 1.991 -0.896 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.561 0.337 -0.999 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.889 1.681 -2.129 1.00 0.00 C ATOM 191 CZ TYR A 13 2.017 0.853 -2.181 1.00 0.00 C ATOM 192 OH TYR A 13 2.586 0.550 -3.383 1.00 0.00 O ATOM 0 H TYR A 13 -0.693 2.731 3.686 1.00 0.00 H new ATOM 0 HA TYR A 13 1.891 2.839 2.472 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.315 0.950 2.281 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.848 1.982 1.472 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.397 0.250 1.147 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.567 2.628 -0.856 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.431 -0.301 -1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.470 2.081 -3.041 1.00 0.00 H new ATOM 0 HH TYR A 13 2.085 0.988 -4.102 1.00 0.00 H new ATOM 202 N ASP A 14 1.761 4.535 0.632 1.00 0.00 N ATOM 203 CA ASP A 14 1.752 5.683 -0.259 1.00 0.00 C ATOM 204 C ASP A 14 2.213 5.246 -1.651 1.00 0.00 C ATOM 205 O ASP A 14 3.127 4.440 -1.813 1.00 0.00 O ATOM 206 CB ASP A 14 2.708 6.770 0.235 1.00 0.00 C ATOM 207 CG ASP A 14 2.167 8.198 0.140 1.00 0.00 C ATOM 208 OD1 ASP A 14 0.950 8.415 0.043 1.00 0.00 O ATOM 209 OD2 ASP A 14 3.064 9.125 0.170 1.00 0.00 O ATOM 0 H ASP A 14 2.619 3.984 0.610 1.00 0.00 H new ATOM 0 HA ASP A 14 0.737 6.080 -0.288 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.964 6.563 1.274 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.632 6.709 -0.340 1.00 0.00 H new ATOM 214 N PRO A 15 1.549 5.805 -2.666 1.00 0.00 N ATOM 215 CA PRO A 15 1.819 5.537 -4.063 1.00 0.00 C ATOM 216 C PRO A 15 2.972 6.411 -4.536 1.00 0.00 C ATOM 217 O PRO A 15 3.630 6.050 -5.510 1.00 0.00 O ATOM 218 CB PRO A 15 0.524 5.899 -4.787 1.00 0.00 C ATOM 219 CG PRO A 15 -0.007 7.045 -3.933 1.00 0.00 C ATOM 220 CD PRO A 15 0.470 6.755 -2.511 1.00 0.00 C ATOM 0 HA PRO A 15 2.107 4.502 -4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.705 6.207 -5.817 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.172 5.061 -4.823 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.372 8.004 -4.285 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.095 7.096 -3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.812 7.664 -2.016 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.334 6.343 -1.901 1.00 0.00 H new ATOM 228 N ALA A 16 3.192 7.525 -3.853 1.00 0.00 N ATOM 229 CA ALA A 16 4.266 8.430 -4.224 1.00 0.00 C ATOM 230 C ALA A 16 5.605 7.831 -3.788 1.00 0.00 C ATOM 231 O ALA A 16 6.627 8.045 -4.439 1.00 0.00 O ATOM 232 CB ALA A 16 4.013 9.805 -3.603 1.00 0.00 C ATOM 0 H ALA A 16 2.645 7.821 -3.045 1.00 0.00 H new ATOM 0 HA ALA A 16 4.300 8.562 -5.305 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.819 10.484 -3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.064 10.200 -3.967 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.975 9.713 -2.518 1.00 0.00 H new ATOM 238 N LYS A 17 5.556 7.093 -2.689 1.00 0.00 N ATOM 239 CA LYS A 17 6.752 6.461 -2.158 1.00 0.00 C ATOM 240 C LYS A 17 6.789 4.996 -2.598 1.00 0.00 C ATOM 241 O LYS A 17 7.845 4.478 -2.958 1.00 0.00 O ATOM 242 CB LYS A 17 6.830 6.649 -0.642 1.00 0.00 C ATOM 243 CG LYS A 17 8.106 7.395 -0.246 1.00 0.00 C ATOM 244 CD LYS A 17 9.267 6.421 -0.035 1.00 0.00 C ATOM 245 CE LYS A 17 10.291 6.534 -1.166 1.00 0.00 C ATOM 246 NZ LYS A 17 11.111 7.755 -1.002 1.00 0.00 N ATOM 0 H LYS A 17 4.707 6.918 -2.152 1.00 0.00 H new ATOM 0 HA LYS A 17 7.645 6.938 -2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.958 7.204 -0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.805 5.677 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.367 8.115 -1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.931 7.962 0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.750 6.628 0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.886 5.401 0.015 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.935 5.654 -1.171 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.778 6.559 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.801 7.817 -1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.494 8.592 -1.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.615 7.715 -0.093 1.00 0.00 H new ATOM 257 N GLY A 18 5.622 4.369 -2.555 1.00 0.00 N ATOM 258 CA GLY A 18 5.507 2.974 -2.945 1.00 0.00 C ATOM 259 C GLY A 18 6.008 2.051 -1.832 1.00 0.00 C ATOM 260 O GLY A 18 5.574 2.161 -0.687 1.00 0.00 O ATOM 0 H GLY A 18 4.748 4.802 -2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.467 2.741 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.082 2.798 -3.854 1.00 0.00 H new ATOM 264 N ASP A 19 6.916 1.162 -2.209 1.00 0.00 N ATOM 265 CA ASP A 19 7.481 0.221 -1.258 1.00 0.00 C ATOM 266 C ASP A 19 8.851 -0.242 -1.758 1.00 0.00 C ATOM 267 O ASP A 19 9.025 -1.357 -2.246 1.00 0.00 O ATOM 268 CB ASP A 19 6.590 -1.014 -1.110 1.00 0.00 C ATOM 269 CG ASP A 19 5.696 -1.021 0.132 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.689 -0.064 0.920 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.973 -2.080 0.278 1.00 0.00 O ATOM 0 H ASP A 19 7.274 1.074 -3.160 1.00 0.00 H new ATOM 0 HA ASP A 19 7.564 0.724 -0.294 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.958 -1.096 -1.994 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.224 -1.900 -1.088 1.00 0.00 H new ATOM 313 N GLY A 23 9.928 -4.972 -3.543 1.00 0.00 N ATOM 314 CA GLY A 23 9.946 -4.946 -4.996 1.00 0.00 C ATOM 315 C GLY A 23 8.957 -3.912 -5.538 1.00 0.00 C ATOM 316 O GLY A 23 8.177 -4.209 -6.443 1.00 0.00 O ATOM 0 HA2 GLY A 23 10.951 -4.712 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.695 -5.933 -5.384 1.00 0.00 H new ATOM 320 N ILE A 24 9.021 -2.720 -4.963 1.00 0.00 N ATOM 321 CA ILE A 24 8.141 -1.641 -5.378 1.00 0.00 C ATOM 322 C ILE A 24 8.943 -0.342 -5.473 1.00 0.00 C ATOM 323 O ILE A 24 9.689 0.000 -4.556 1.00 0.00 O ATOM 324 CB ILE A 24 6.930 -1.549 -4.446 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.396 -2.941 -4.103 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.846 -0.650 -5.043 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.784 -3.613 -5.334 1.00 0.00 C ATOM 0 H ILE A 24 9.669 -2.478 -4.213 1.00 0.00 H new ATOM 0 HA ILE A 24 7.737 -1.840 -6.371 1.00 0.00 H new ATOM 0 HB ILE A 24 7.251 -1.088 -3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.205 -3.558 -3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.646 -2.863 -3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.997 -0.602 -4.361 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.247 0.352 -5.194 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.520 -1.059 -5.999 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.412 -4.601 -5.062 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.960 -3.006 -5.708 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.543 -3.712 -6.110 1.00 0.00 H new ATOM 339 N LYS A 25 8.764 0.347 -6.590 1.00 0.00 N ATOM 340 CA LYS A 25 9.462 1.600 -6.817 1.00 0.00 C ATOM 341 C LYS A 25 8.476 2.761 -6.675 1.00 0.00 C ATOM 342 O LYS A 25 7.295 2.658 -6.999 1.00 0.00 O ATOM 343 CB LYS A 25 10.190 1.573 -8.163 1.00 0.00 C ATOM 344 CG LYS A 25 11.706 1.516 -7.965 1.00 0.00 C ATOM 345 CD LYS A 25 12.217 0.077 -8.054 1.00 0.00 C ATOM 346 CE LYS A 25 13.580 0.021 -8.746 1.00 0.00 C ATOM 347 NZ LYS A 25 14.426 -1.032 -8.140 1.00 0.00 N ATOM 0 H LYS A 25 8.145 0.061 -7.348 1.00 0.00 H new ATOM 0 HA LYS A 25 10.237 1.745 -6.065 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.862 0.709 -8.741 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.928 2.460 -8.740 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.198 2.128 -8.721 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.966 1.938 -6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.296 -0.347 -7.053 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.501 -0.534 -8.604 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.447 -0.178 -9.809 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.077 0.988 -8.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.348 -1.057 -8.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.568 -0.825 -7.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.958 -1.955 -8.242 1.00 0.00 H new ATOM 358 N PRO A 26 8.995 3.885 -6.176 1.00 0.00 N ATOM 359 CA PRO A 26 8.246 5.104 -5.958 1.00 0.00 C ATOM 360 C PRO A 26 7.394 5.405 -7.183 1.00 0.00 C ATOM 361 O PRO A 26 7.896 5.282 -8.300 1.00 0.00 O ATOM 362 CB PRO A 26 9.306 6.183 -5.749 1.00 0.00 C ATOM 363 CG PRO A 26 10.474 5.461 -5.229 1.00 0.00 C ATOM 364 CD PRO A 26 10.379 4.042 -5.784 1.00 0.00 C ATOM 0 HA PRO A 26 7.568 5.039 -5.107 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.540 6.695 -6.683 1.00 0.00 H new ATOM 0 HB3 PRO A 26 8.965 6.943 -5.046 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.400 5.941 -5.544 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.474 5.454 -4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.048 3.905 -6.634 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.663 3.305 -5.033 1.00 0.00 H new ATOM 372 N GLY A 27 6.145 5.786 -6.959 1.00 0.00 N ATOM 373 CA GLY A 27 5.249 6.096 -8.060 1.00 0.00 C ATOM 374 C GLY A 27 4.536 4.837 -8.558 1.00 0.00 C ATOM 375 O GLY A 27 4.496 4.576 -9.759 1.00 0.00 O ATOM 0 H GLY A 27 5.732 5.887 -6.032 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.512 6.832 -7.738 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.813 6.546 -8.877 1.00 0.00 H new ATOM 379 N THR A 28 3.991 4.090 -7.609 1.00 0.00 N ATOM 380 CA THR A 28 3.282 2.864 -7.935 1.00 0.00 C ATOM 381 C THR A 28 1.866 2.898 -7.358 1.00 0.00 C ATOM 382 O THR A 28 1.687 3.036 -6.149 1.00 0.00 O ATOM 383 CB THR A 28 4.117 1.686 -7.430 1.00 0.00 C ATOM 384 OG1 THR A 28 5.358 1.819 -8.118 1.00 0.00 O ATOM 385 CG2 THR A 28 3.572 0.337 -7.902 1.00 0.00 C ATOM 0 H THR A 28 4.026 4.310 -6.614 1.00 0.00 H new ATOM 0 HA THR A 28 3.157 2.753 -9.012 1.00 0.00 H new ATOM 0 HB THR A 28 4.148 1.704 -6.341 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.088 1.880 -7.467 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.201 -0.465 -7.516 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.554 0.208 -7.536 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.572 0.306 -8.992 1.00 0.00 H new ATOM 393 N LYS A 29 0.895 2.769 -8.250 1.00 0.00 N ATOM 394 CA LYS A 29 -0.501 2.782 -7.845 1.00 0.00 C ATOM 395 C LYS A 29 -0.767 1.601 -6.910 1.00 0.00 C ATOM 396 O LYS A 29 -0.136 0.552 -7.034 1.00 0.00 O ATOM 397 CB LYS A 29 -1.415 2.814 -9.071 1.00 0.00 C ATOM 398 CG LYS A 29 -1.951 4.226 -9.319 1.00 0.00 C ATOM 399 CD LYS A 29 -2.304 4.427 -10.794 1.00 0.00 C ATOM 400 CE LYS A 29 -3.760 4.868 -10.954 1.00 0.00 C ATOM 401 NZ LYS A 29 -3.899 6.313 -10.666 1.00 0.00 N ATOM 0 H LYS A 29 1.047 2.655 -9.252 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.727 3.690 -7.285 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.866 2.471 -9.948 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.247 2.125 -8.926 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.834 4.397 -8.703 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.205 4.961 -9.017 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.643 5.176 -11.231 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.139 3.499 -11.341 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.100 4.659 -11.968 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.396 4.294 -10.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.893 6.595 -10.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.594 6.503 -9.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.307 6.857 -11.326 1.00 0.00 H new ATOM 412 N PHE A 30 -1.703 1.810 -5.996 1.00 0.00 N ATOM 413 CA PHE A 30 -2.061 0.775 -5.041 1.00 0.00 C ATOM 414 C PHE A 30 -2.856 -0.344 -5.717 1.00 0.00 C ATOM 415 O PHE A 30 -3.205 -1.335 -5.078 1.00 0.00 O ATOM 416 CB PHE A 30 -2.937 1.435 -3.974 1.00 0.00 C ATOM 417 CG PHE A 30 -3.391 0.483 -2.866 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.557 0.198 -1.830 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.628 -0.079 -2.917 1.00 0.00 C ATOM 420 CE1 PHE A 30 -2.978 -0.685 -0.801 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.050 -0.963 -1.888 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.216 -1.247 -0.852 1.00 0.00 C ATOM 0 H PHE A 30 -2.224 2.681 -5.896 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.160 0.336 -4.613 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.385 2.261 -3.526 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.817 1.863 -4.455 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.574 0.644 -1.790 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.290 0.147 -3.740 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.316 -0.910 0.022 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.033 -1.409 -1.928 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.537 -1.919 -0.070 1.00 0.00 H new ATOM 432 N GLU A 31 -3.119 -0.147 -7.000 1.00 0.00 N ATOM 433 CA GLU A 31 -3.866 -1.127 -7.770 1.00 0.00 C ATOM 434 C GLU A 31 -2.915 -1.970 -8.622 1.00 0.00 C ATOM 435 O GLU A 31 -3.251 -3.087 -9.013 1.00 0.00 O ATOM 436 CB GLU A 31 -4.926 -0.449 -8.640 1.00 0.00 C ATOM 437 CG GLU A 31 -6.333 -0.720 -8.102 1.00 0.00 C ATOM 438 CD GLU A 31 -7.260 0.467 -8.369 1.00 0.00 C ATOM 439 OE1 GLU A 31 -6.954 1.597 -7.960 1.00 0.00 O ATOM 440 OE2 GLU A 31 -8.333 0.183 -9.028 1.00 0.00 O ATOM 0 H GLU A 31 -2.828 0.677 -7.526 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.383 -1.788 -7.075 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.745 0.625 -8.669 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.848 -0.813 -9.664 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.739 -1.616 -8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.285 -0.915 -7.031 1.00 0.00 H new ATOM 447 N ASP A 32 -1.747 -1.404 -8.884 1.00 0.00 N ATOM 448 CA ASP A 32 -0.745 -2.089 -9.682 1.00 0.00 C ATOM 449 C ASP A 32 0.096 -2.989 -8.774 1.00 0.00 C ATOM 450 O ASP A 32 1.017 -3.659 -9.240 1.00 0.00 O ATOM 451 CB ASP A 32 0.195 -1.092 -10.362 1.00 0.00 C ATOM 452 CG ASP A 32 -0.485 -0.113 -11.321 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.504 0.510 -10.834 1.00 0.00 O ATOM 454 OD2 ASP A 32 -0.062 0.047 -12.476 1.00 0.00 O ATOM 0 H ASP A 32 -1.472 -0.478 -8.558 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.262 -2.673 -10.443 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.714 -0.521 -9.592 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.954 -1.648 -10.912 1.00 0.00 H new ATOM 459 N LEU A 33 -0.250 -2.974 -7.496 1.00 0.00 N ATOM 460 CA LEU A 33 0.462 -3.780 -6.518 1.00 0.00 C ATOM 461 C LEU A 33 0.353 -5.256 -6.904 1.00 0.00 C ATOM 462 O LEU A 33 -0.660 -5.722 -7.421 1.00 0.00 O ATOM 463 CB LEU A 33 -0.038 -3.475 -5.105 1.00 0.00 C ATOM 464 CG LEU A 33 0.359 -2.113 -4.532 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.527 -1.740 -3.342 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.846 -2.082 -4.173 1.00 0.00 C ATOM 0 H LEU A 33 -1.014 -2.417 -7.114 1.00 0.00 H new ATOM 0 HA LEU A 33 1.522 -3.528 -6.516 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.126 -3.545 -5.103 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.332 -4.251 -4.435 1.00 0.00 H new ATOM 0 HG LEU A 33 0.198 -1.358 -5.301 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.224 -0.768 -2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.568 -1.694 -3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.422 -2.492 -2.560 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.102 -1.103 -3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.057 -2.849 -3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.440 -2.272 -5.067 1.00 0.00 H new ATOM 478 N PRO A 34 1.435 -5.991 -6.638 1.00 0.00 N ATOM 479 CA PRO A 34 1.550 -7.406 -6.918 1.00 0.00 C ATOM 480 C PRO A 34 0.264 -8.112 -6.513 1.00 0.00 C ATOM 481 O PRO A 34 -0.553 -7.507 -5.820 1.00 0.00 O ATOM 482 CB PRO A 34 2.725 -7.880 -6.066 1.00 0.00 C ATOM 483 CG PRO A 34 3.579 -6.678 -5.932 1.00 0.00 C ATOM 484 CD PRO A 34 2.643 -5.475 -6.032 1.00 0.00 C ATOM 0 HA PRO A 34 1.711 -7.617 -7.975 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.392 -8.243 -5.094 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.261 -8.699 -6.546 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.108 -6.681 -4.979 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.335 -6.649 -6.716 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.441 -5.049 -5.049 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.082 -4.683 -6.639 1.00 0.00 H new ATOM 492 N ASP A 35 0.107 -9.355 -6.945 1.00 0.00 N ATOM 493 CA ASP A 35 -1.086 -10.117 -6.616 1.00 0.00 C ATOM 494 C ASP A 35 -0.784 -11.045 -5.438 1.00 0.00 C ATOM 495 O ASP A 35 -1.480 -12.039 -5.232 1.00 0.00 O ATOM 496 CB ASP A 35 -1.530 -10.981 -7.798 1.00 0.00 C ATOM 497 CG ASP A 35 -3.044 -11.154 -7.939 1.00 0.00 C ATOM 498 OD1 ASP A 35 -3.827 -10.579 -7.169 1.00 0.00 O ATOM 499 OD2 ASP A 35 -3.417 -11.928 -8.902 1.00 0.00 O ATOM 0 H ASP A 35 0.786 -9.853 -7.520 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.879 -9.412 -6.367 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.143 -10.540 -8.717 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.074 -11.966 -7.700 1.00 0.00 H new ATOM 504 N ASP A 36 0.254 -10.689 -4.696 1.00 0.00 N ATOM 505 CA ASP A 36 0.656 -11.478 -3.544 1.00 0.00 C ATOM 506 C ASP A 36 1.201 -10.548 -2.459 1.00 0.00 C ATOM 507 O ASP A 36 1.909 -10.990 -1.555 1.00 0.00 O ATOM 508 CB ASP A 36 1.761 -12.470 -3.915 1.00 0.00 C ATOM 509 CG ASP A 36 2.883 -11.894 -4.780 1.00 0.00 C ATOM 510 OD1 ASP A 36 2.794 -11.882 -6.017 1.00 0.00 O ATOM 511 OD2 ASP A 36 3.898 -11.439 -4.126 1.00 0.00 O ATOM 0 H ASP A 36 0.829 -9.865 -4.870 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.217 -12.026 -3.189 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.197 -12.865 -2.997 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.311 -13.311 -4.443 1.00 0.00 H new ATOM 516 N TRP A 37 0.851 -9.276 -2.584 1.00 0.00 N ATOM 517 CA TRP A 37 1.296 -8.279 -1.625 1.00 0.00 C ATOM 518 C TRP A 37 0.316 -8.283 -0.450 1.00 0.00 C ATOM 519 O TRP A 37 -0.888 -8.443 -0.642 1.00 0.00 O ATOM 520 CB TRP A 37 1.432 -6.906 -2.285 1.00 0.00 C ATOM 521 CG TRP A 37 2.072 -5.845 -1.388 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.371 -5.533 -1.277 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.386 -4.963 -0.475 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.571 -4.519 -0.363 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.325 -4.161 0.141 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.017 -4.847 -0.178 1.00 0.00 C ATOM 527 CZ2 TRP A 37 1.997 -3.187 1.091 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.295 -3.869 0.774 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.639 -3.053 1.402 1.00 0.00 C ATOM 0 H TRP A 37 0.264 -8.913 -3.335 1.00 0.00 H new ATOM 0 HA TRP A 37 2.290 -8.521 -1.250 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.028 -7.008 -3.192 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.444 -6.561 -2.590 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.162 -6.015 -1.833 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.468 -4.108 -0.104 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.735 -5.464 -0.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.751 -2.572 1.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.334 -3.739 1.039 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.318 -2.319 2.126 1.00 0.00 H new ATOM 540 N ALA A 38 0.869 -8.105 0.741 1.00 0.00 N ATOM 541 CA ALA A 38 0.059 -8.086 1.947 1.00 0.00 C ATOM 542 C ALA A 38 0.709 -7.162 2.978 1.00 0.00 C ATOM 543 O ALA A 38 1.922 -6.955 2.955 1.00 0.00 O ATOM 544 CB ALA A 38 -0.113 -9.514 2.469 1.00 0.00 C ATOM 0 H ALA A 38 1.868 -7.973 0.896 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.936 -7.695 1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.721 -9.500 3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.606 -10.122 1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.865 -9.939 2.695 1.00 0.00 H new ATOM 550 N CYS A 39 -0.125 -6.631 3.860 1.00 0.00 N ATOM 551 CA CYS A 39 0.353 -5.734 4.898 1.00 0.00 C ATOM 552 C CYS A 39 1.651 -6.309 5.469 1.00 0.00 C ATOM 553 O CYS A 39 1.653 -7.223 6.291 1.00 0.00 O ATOM 554 CB CYS A 39 -0.701 -5.513 5.985 1.00 0.00 C ATOM 555 SG CYS A 39 -0.208 -4.346 7.306 1.00 0.00 S ATOM 0 H CYS A 39 -1.130 -6.805 3.877 1.00 0.00 H new ATOM 0 HA CYS A 39 0.549 -4.751 4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.614 -5.145 5.517 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.941 -6.474 6.440 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.269 -3.799 7.821 1.00 0.00 H new ATOM 560 N PRO A 40 2.769 -5.745 5.008 1.00 0.00 N ATOM 561 CA PRO A 40 4.104 -6.130 5.412 1.00 0.00 C ATOM 562 C PRO A 40 4.333 -5.733 6.864 1.00 0.00 C ATOM 563 O PRO A 40 5.401 -6.026 7.399 1.00 0.00 O ATOM 564 CB PRO A 40 5.035 -5.358 4.480 1.00 0.00 C ATOM 565 CG PRO A 40 4.172 -4.781 3.374 1.00 0.00 C ATOM 566 CD PRO A 40 2.803 -4.669 4.041 1.00 0.00 C ATOM 0 HA PRO A 40 4.273 -7.205 5.345 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.551 -4.565 5.020 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.801 -6.015 4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.539 -3.811 3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.145 -5.432 2.500 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.677 -3.700 4.524 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.999 -4.768 3.312 1.00 0.00 H new ATOM 574 N VAL A 41 3.346 -5.083 7.464 1.00 0.00 N ATOM 575 CA VAL A 41 3.464 -4.657 8.848 1.00 0.00 C ATOM 576 C VAL A 41 3.009 -5.792 9.767 1.00 0.00 C ATOM 577 O VAL A 41 3.789 -6.292 10.575 1.00 0.00 O ATOM 578 CB VAL A 41 2.679 -3.361 9.065 1.00 0.00 C ATOM 579 CG1 VAL A 41 2.869 -2.838 10.490 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.075 -2.302 8.034 1.00 0.00 C ATOM 0 H VAL A 41 2.462 -4.841 7.017 1.00 0.00 H new ATOM 0 HA VAL A 41 4.503 -4.437 9.093 1.00 0.00 H new ATOM 0 HB VAL A 41 1.621 -3.582 8.928 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.301 -1.917 10.618 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.515 -3.584 11.202 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.926 -2.640 10.667 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.503 -1.391 8.210 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.139 -2.085 8.125 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.865 -2.674 7.031 1.00 0.00 H new ATOM 590 N CYS A 42 1.747 -6.166 9.613 1.00 0.00 N ATOM 591 CA CYS A 42 1.178 -7.233 10.419 1.00 0.00 C ATOM 592 C CYS A 42 1.020 -8.471 9.534 1.00 0.00 C ATOM 593 O CYS A 42 1.290 -9.589 9.970 1.00 0.00 O ATOM 594 CB CYS A 42 -0.147 -6.814 11.058 1.00 0.00 C ATOM 595 SG CYS A 42 -1.463 -6.360 9.869 1.00 0.00 S ATOM 0 H CYS A 42 1.102 -5.749 8.942 1.00 0.00 H new ATOM 0 HA CYS A 42 1.848 -7.464 11.248 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.507 -7.631 11.683 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.036 -5.966 11.717 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.953 -5.646 8.909 1.00 0.00 H new ATOM 600 N GLY A 43 0.582 -8.230 8.307 1.00 0.00 N ATOM 601 CA GLY A 43 0.384 -9.311 7.357 1.00 0.00 C ATOM 602 C GLY A 43 -0.978 -9.194 6.669 1.00 0.00 C ATOM 603 O GLY A 43 -1.133 -9.602 5.519 1.00 0.00 O ATOM 0 H GLY A 43 0.359 -7.301 7.949 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.176 -9.292 6.609 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.454 -10.269 7.871 1.00 0.00 H new ATOM 607 N ALA A 44 -1.930 -8.636 7.403 1.00 0.00 N ATOM 608 CA ALA A 44 -3.273 -8.461 6.878 1.00 0.00 C ATOM 609 C ALA A 44 -3.210 -8.354 5.353 1.00 0.00 C ATOM 610 O ALA A 44 -2.347 -7.666 4.810 1.00 0.00 O ATOM 611 CB ALA A 44 -3.917 -7.232 7.522 1.00 0.00 C ATOM 0 H ALA A 44 -1.797 -8.299 8.357 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.896 -9.322 7.123 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.925 -7.101 7.128 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.965 -7.370 8.602 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.321 -6.348 7.295 1.00 0.00 H new ATOM 617 N SER A 45 -4.136 -9.045 4.704 1.00 0.00 N ATOM 618 CA SER A 45 -4.196 -9.037 3.253 1.00 0.00 C ATOM 619 C SER A 45 -4.271 -7.597 2.740 1.00 0.00 C ATOM 620 O SER A 45 -4.106 -6.652 3.510 1.00 0.00 O ATOM 621 CB SER A 45 -5.395 -9.842 2.747 1.00 0.00 C ATOM 622 OG SER A 45 -4.995 -10.933 1.921 1.00 0.00 O ATOM 0 H SER A 45 -4.851 -9.614 5.157 1.00 0.00 H new ATOM 0 HA SER A 45 -3.289 -9.506 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.963 -10.220 3.597 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.061 -9.187 2.185 1.00 0.00 H new ATOM 0 HG SER A 45 -5.788 -11.423 1.620 1.00 0.00 H new ATOM 628 N LYS A 46 -4.518 -7.476 1.444 1.00 0.00 N ATOM 629 CA LYS A 46 -4.616 -6.167 0.821 1.00 0.00 C ATOM 630 C LYS A 46 -6.072 -5.698 0.855 1.00 0.00 C ATOM 631 O LYS A 46 -6.491 -4.900 0.018 1.00 0.00 O ATOM 632 CB LYS A 46 -4.014 -6.198 -0.586 1.00 0.00 C ATOM 633 CG LYS A 46 -3.756 -4.781 -1.103 1.00 0.00 C ATOM 634 CD LYS A 46 -2.928 -4.809 -2.389 1.00 0.00 C ATOM 635 CE LYS A 46 -3.832 -4.795 -3.623 1.00 0.00 C ATOM 636 NZ LYS A 46 -4.615 -3.540 -3.679 1.00 0.00 N ATOM 0 H LYS A 46 -4.653 -8.262 0.809 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.031 -5.435 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.080 -6.760 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.691 -6.719 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.706 -4.279 -1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.233 -4.202 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.259 -3.949 -2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.301 -5.701 -2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.228 -4.894 -4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.507 -5.651 -3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.630 -3.765 -3.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.399 -2.959 -2.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.366 -3.014 -4.541 1.00 0.00 H new ATOM 647 N ASP A 47 -6.803 -6.213 1.833 1.00 0.00 N ATOM 648 CA ASP A 47 -8.203 -5.857 1.988 1.00 0.00 C ATOM 649 C ASP A 47 -8.412 -5.212 3.360 1.00 0.00 C ATOM 650 O ASP A 47 -9.505 -4.740 3.668 1.00 0.00 O ATOM 651 CB ASP A 47 -9.099 -7.094 1.906 1.00 0.00 C ATOM 652 CG ASP A 47 -10.478 -6.854 1.288 1.00 0.00 C ATOM 653 OD1 ASP A 47 -11.418 -6.423 1.972 1.00 0.00 O ATOM 654 OD2 ASP A 47 -10.568 -7.134 0.032 1.00 0.00 O ATOM 0 H ASP A 47 -6.452 -6.874 2.526 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.466 -5.168 1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.585 -7.859 1.324 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.233 -7.495 2.911 1.00 0.00 H new ATOM 659 N ALA A 48 -7.346 -5.212 4.147 1.00 0.00 N ATOM 660 CA ALA A 48 -7.399 -4.633 5.478 1.00 0.00 C ATOM 661 C ALA A 48 -7.001 -3.158 5.404 1.00 0.00 C ATOM 662 O ALA A 48 -6.667 -2.549 6.420 1.00 0.00 O ATOM 663 CB ALA A 48 -6.496 -5.434 6.419 1.00 0.00 C ATOM 0 H ALA A 48 -6.441 -5.604 3.888 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.412 -4.681 5.878 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.535 -5.000 7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.838 -6.468 6.459 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.470 -5.405 6.051 1.00 0.00 H new ATOM 669 N PHE A 49 -7.050 -2.625 4.192 1.00 0.00 N ATOM 670 CA PHE A 49 -6.699 -1.232 3.972 1.00 0.00 C ATOM 671 C PHE A 49 -7.912 -0.429 3.498 1.00 0.00 C ATOM 672 O PHE A 49 -8.806 -0.972 2.852 1.00 0.00 O ATOM 673 CB PHE A 49 -5.628 -1.208 2.880 1.00 0.00 C ATOM 674 CG PHE A 49 -4.228 -1.583 3.372 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.838 -2.885 3.383 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.375 -0.613 3.799 1.00 0.00 C ATOM 677 CE1 PHE A 49 -2.539 -3.233 3.840 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.077 -0.961 4.255 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.686 -2.264 4.266 1.00 0.00 C ATOM 0 H PHE A 49 -7.327 -3.133 3.352 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.343 -0.787 4.901 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.919 -1.895 2.085 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.593 -0.211 2.442 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.516 -3.655 3.044 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.686 0.421 3.791 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.229 -4.267 3.849 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.399 -0.191 4.593 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.698 -2.529 4.613 1.00 0.00 H new ATOM 689 N GLU A 50 -7.903 0.851 3.838 1.00 0.00 N ATOM 690 CA GLU A 50 -8.991 1.735 3.455 1.00 0.00 C ATOM 691 C GLU A 50 -8.472 3.159 3.250 1.00 0.00 C ATOM 692 O GLU A 50 -7.886 3.747 4.158 1.00 0.00 O ATOM 693 CB GLU A 50 -10.113 1.705 4.496 1.00 0.00 C ATOM 694 CG GLU A 50 -9.565 1.958 5.901 1.00 0.00 C ATOM 695 CD GLU A 50 -10.688 2.335 6.869 1.00 0.00 C ATOM 696 OE1 GLU A 50 -11.515 1.382 7.142 1.00 0.00 O ATOM 697 OE2 GLU A 50 -10.753 3.486 7.326 1.00 0.00 O ATOM 0 H GLU A 50 -7.159 1.298 4.375 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.405 1.381 2.511 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.860 2.460 4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.615 0.738 4.467 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.054 1.065 6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.825 2.758 5.868 1.00 0.00 H new ATOM 704 N LYS A 51 -8.706 3.673 2.051 1.00 0.00 N ATOM 705 CA LYS A 51 -8.269 5.017 1.715 1.00 0.00 C ATOM 706 C LYS A 51 -8.507 5.941 2.912 1.00 0.00 C ATOM 707 O LYS A 51 -9.643 6.321 3.190 1.00 0.00 O ATOM 708 CB LYS A 51 -8.943 5.494 0.427 1.00 0.00 C ATOM 709 CG LYS A 51 -8.549 4.609 -0.758 1.00 0.00 C ATOM 710 CD LYS A 51 -9.606 3.534 -1.015 1.00 0.00 C ATOM 711 CE LYS A 51 -10.203 3.675 -2.417 1.00 0.00 C ATOM 712 NZ LYS A 51 -11.671 3.493 -2.376 1.00 0.00 N ATOM 0 H LYS A 51 -9.193 3.183 1.301 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.198 5.029 1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -10.026 5.480 0.552 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.659 6.527 0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.426 5.223 -1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.586 4.138 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.159 2.546 -0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.397 3.612 -0.269 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.964 4.658 -2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.758 2.937 -3.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.060 3.592 -3.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.893 2.546 -2.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.093 4.213 -1.756 1.00 0.00 H new ATOM 723 N GLN A 52 -7.417 6.274 3.587 1.00 0.00 N ATOM 724 CA GLN A 52 -7.494 7.146 4.747 1.00 0.00 C ATOM 725 C GLN A 52 -8.382 8.354 4.446 1.00 0.00 C ATOM 726 O GLN A 52 -8.923 8.976 5.360 1.00 0.00 O ATOM 727 CB GLN A 52 -6.099 7.589 5.193 1.00 0.00 C ATOM 728 CG GLN A 52 -6.147 8.245 6.575 1.00 0.00 C ATOM 729 CD GLN A 52 -4.985 9.223 6.758 1.00 0.00 C ATOM 730 OE1 GLN A 52 -4.389 9.704 5.809 1.00 0.00 O ATOM 731 NE2 GLN A 52 -4.698 9.490 8.029 1.00 0.00 N ATOM 732 OXT GLN A 52 -8.526 8.668 3.244 1.00 0.00 O ATOM 0 H GLN A 52 -6.476 5.956 3.353 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.942 6.586 5.568 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -5.431 6.728 5.218 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.687 8.291 4.468 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.093 8.772 6.699 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.106 7.477 7.348 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.237 9.053 8.776 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.939 10.132 8.256 1.00 0.00 H new