USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 8 SER OG : rot 180:sc= 0.968 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.85 K(o=2.8,f=-6.6!) USER MOD Single : A 1 ARG N :NH3+ -105:sc= 0.778 (180deg=-0.239) USER MOD Single : A 3 THR OG1 : rot -65:sc= 0.19 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.013 USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.766 (180deg=0.288) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 166:sc=-0.00374 (180deg=-0.138) USER MOD Single : A 24 THR OG1 : rot 42:sc= 0.927 USER MOD Single : A 25 ASN : amide:sc= -0.0351 K(o=-0.035,f=-4.3!) USER MOD Single : A 30 ASN : amide:sc= -0.043 K(o=-0.043,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.281 4.983 -2.005 1.00 0.00 N ATOM 2 CA ARG A 1 -7.509 4.421 -3.325 1.00 0.00 C ATOM 3 C ARG A 1 -6.588 3.223 -3.560 1.00 0.00 C ATOM 4 O ARG A 1 -5.530 3.119 -2.942 1.00 0.00 O ATOM 5 CB ARG A 1 -7.266 5.465 -4.417 1.00 0.00 C ATOM 6 CG ARG A 1 -8.511 6.326 -4.641 1.00 0.00 C ATOM 7 CD ARG A 1 -8.280 7.345 -5.758 1.00 0.00 C ATOM 8 NE ARG A 1 -9.497 8.164 -5.955 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.789 9.259 -5.241 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.021 9.603 -4.198 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.848 10.012 -5.569 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.063 4.716 -1.374 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.386 4.617 -1.622 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.230 6.020 -2.073 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.549 4.097 -3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.426 6.100 -4.137 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.992 4.967 -5.347 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.357 5.688 -4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.769 6.845 -3.718 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.436 7.987 -5.507 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.024 6.830 -6.684 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.155 7.877 -6.680 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.214 9.031 -3.948 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.243 10.437 -3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.433 9.751 -6.363 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.069 10.846 -5.024 1.00 0.00 H new ATOM 27 N PRO A 2 -7.034 2.325 -4.479 1.00 0.00 N ATOM 28 CA PRO A 2 -6.172 1.265 -4.969 1.00 0.00 C ATOM 29 C PRO A 2 -5.138 1.810 -5.954 1.00 0.00 C ATOM 30 O PRO A 2 -5.363 2.838 -6.592 1.00 0.00 O ATOM 31 CB PRO A 2 -7.114 0.250 -5.598 1.00 0.00 C ATOM 32 CG PRO A 2 -8.417 0.993 -5.851 1.00 0.00 C ATOM 33 CD PRO A 2 -8.368 2.297 -5.073 1.00 0.00 C ATOM 0 HA PRO A 2 -5.582 0.804 -4.177 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.701 -0.143 -6.527 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.272 -0.600 -4.935 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.545 1.188 -6.916 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.268 0.391 -5.533 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.528 3.154 -5.727 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.143 2.331 -4.307 1.00 0.00 H new ATOM 41 N THR A 3 -4.023 1.099 -6.049 1.00 0.00 N ATOM 42 CA THR A 3 -2.987 1.453 -7.004 1.00 0.00 C ATOM 43 C THR A 3 -2.660 0.260 -7.903 1.00 0.00 C ATOM 44 O THR A 3 -3.418 -0.707 -7.960 1.00 0.00 O ATOM 45 CB THR A 3 -1.780 1.973 -6.219 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.274 0.818 -5.555 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.183 2.911 -5.080 1.00 0.00 C ATOM 0 H THR A 3 -3.815 0.279 -5.479 1.00 0.00 H new ATOM 0 HA THR A 3 -3.321 2.243 -7.676 1.00 0.00 H new ATOM 0 HB THR A 3 -1.104 2.494 -6.896 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.934 0.499 -4.905 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.290 3.251 -4.555 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.714 3.771 -5.488 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.833 2.380 -4.384 1.00 0.00 H new ATOM 55 N ASP A 4 -1.528 0.367 -8.585 1.00 0.00 N ATOM 56 CA ASP A 4 -1.151 -0.633 -9.569 1.00 0.00 C ATOM 57 C ASP A 4 -0.084 -1.553 -8.973 1.00 0.00 C ATOM 58 O ASP A 4 0.320 -2.531 -9.600 1.00 0.00 O ATOM 59 CB ASP A 4 -0.562 0.022 -10.821 1.00 0.00 C ATOM 60 CG ASP A 4 0.757 0.767 -10.603 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.849 1.664 -9.752 1.00 0.00 O ATOM 62 OD2 ASP A 4 1.729 0.387 -11.361 1.00 0.00 O ATOM 0 H ASP A 4 -0.861 1.131 -8.475 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.046 -1.193 -9.840 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.406 -0.748 -11.576 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.294 0.721 -11.225 1.00 0.00 H new ATOM 68 N ILE A 5 0.341 -1.208 -7.766 1.00 0.00 N ATOM 69 CA ILE A 5 1.470 -1.883 -7.149 1.00 0.00 C ATOM 70 C ILE A 5 1.012 -3.234 -6.594 1.00 0.00 C ATOM 71 O ILE A 5 0.268 -3.286 -5.615 1.00 0.00 O ATOM 72 CB ILE A 5 2.128 -0.981 -6.104 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.613 0.326 -6.734 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.254 -1.716 -5.374 1.00 0.00 C ATOM 75 CD1 ILE A 5 3.008 1.342 -5.659 1.00 0.00 C ATOM 0 H ILE A 5 -0.076 -0.470 -7.199 1.00 0.00 H new ATOM 0 HA ILE A 5 2.242 -2.088 -7.891 1.00 0.00 H new ATOM 0 HB ILE A 5 1.377 -0.721 -5.358 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.467 0.126 -7.382 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.827 0.744 -7.363 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.704 -1.051 -4.637 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.849 -2.594 -4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.012 -2.027 -6.093 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.349 2.261 -6.135 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.146 1.558 -5.028 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.811 0.931 -5.047 1.00 0.00 H new ATOM 87 N LYS A 6 1.474 -4.291 -7.243 1.00 0.00 N ATOM 88 CA LYS A 6 1.153 -5.639 -6.803 1.00 0.00 C ATOM 89 C LYS A 6 1.887 -5.930 -5.493 1.00 0.00 C ATOM 90 O LYS A 6 2.920 -5.327 -5.208 1.00 0.00 O ATOM 91 CB LYS A 6 1.450 -6.650 -7.912 1.00 0.00 C ATOM 92 CG LYS A 6 2.955 -6.892 -8.046 1.00 0.00 C ATOM 93 CD LYS A 6 3.266 -7.744 -9.277 1.00 0.00 C ATOM 94 CE LYS A 6 4.769 -8.006 -9.398 1.00 0.00 C ATOM 95 NZ LYS A 6 5.057 -8.830 -10.594 1.00 0.00 N ATOM 0 H LYS A 6 2.068 -4.243 -8.071 1.00 0.00 H new ATOM 0 HA LYS A 6 0.086 -5.730 -6.599 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.945 -7.591 -7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.051 -6.284 -8.858 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.475 -5.937 -8.120 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.328 -7.390 -7.151 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.732 -8.692 -9.212 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.908 -7.238 -10.174 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.305 -7.059 -9.464 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.129 -8.515 -8.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.081 -8.998 -10.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.561 -9.741 -10.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.732 -8.331 -11.446 1.00 0.00 H new ATOM 109 N CYS A 7 1.325 -6.856 -4.730 1.00 0.00 N ATOM 110 CA CYS A 7 1.874 -7.187 -3.426 1.00 0.00 C ATOM 111 C CYS A 7 1.326 -8.552 -3.006 1.00 0.00 C ATOM 112 O CYS A 7 0.258 -8.962 -3.458 1.00 0.00 O ATOM 113 CB CYS A 7 1.566 -6.104 -2.390 1.00 0.00 C ATOM 114 SG CYS A 7 -0.176 -5.545 -2.360 1.00 0.00 S ATOM 0 H CYS A 7 0.494 -7.388 -4.990 1.00 0.00 H new ATOM 0 HA CYS A 7 2.961 -7.237 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.829 -6.481 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.206 -5.243 -2.584 1.00 0.00 H new ATOM 119 N SER A 8 2.081 -9.219 -2.145 1.00 0.00 N ATOM 120 CA SER A 8 1.627 -10.470 -1.564 1.00 0.00 C ATOM 121 C SER A 8 1.116 -10.232 -0.142 1.00 0.00 C ATOM 122 O SER A 8 0.335 -11.025 0.382 1.00 0.00 O ATOM 123 CB SER A 8 2.747 -11.512 -1.557 1.00 0.00 C ATOM 124 OG SER A 8 3.827 -11.130 -0.710 1.00 0.00 O ATOM 0 H SER A 8 3.005 -8.916 -1.836 1.00 0.00 H new ATOM 0 HA SER A 8 0.812 -10.855 -2.177 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.348 -12.471 -1.225 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.116 -11.654 -2.573 1.00 0.00 H new ATOM 0 HG SER A 8 4.521 -11.822 -0.732 1.00 0.00 H new ATOM 130 N GLU A 9 1.576 -9.135 0.443 1.00 0.00 N ATOM 131 CA GLU A 9 1.438 -8.936 1.876 1.00 0.00 C ATOM 132 C GLU A 9 1.368 -7.442 2.199 1.00 0.00 C ATOM 133 O GLU A 9 1.806 -6.611 1.405 1.00 0.00 O ATOM 134 CB GLU A 9 2.582 -9.610 2.636 1.00 0.00 C ATOM 135 CG GLU A 9 2.068 -10.784 3.471 1.00 0.00 C ATOM 136 CD GLU A 9 1.516 -10.301 4.814 1.00 0.00 C ATOM 137 OE1 GLU A 9 2.021 -10.704 5.873 1.00 0.00 O ATOM 138 OE2 GLU A 9 0.528 -9.477 4.733 1.00 0.00 O ATOM 0 H GLU A 9 2.045 -8.375 -0.050 1.00 0.00 H new ATOM 0 HA GLU A 9 0.508 -9.402 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.334 -9.963 1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.070 -8.883 3.285 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.288 -11.312 2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.876 -11.496 3.641 1.00 0.00 H new ATOM 146 N SER A 10 0.816 -7.147 3.366 1.00 0.00 N ATOM 147 CA SER A 10 0.373 -5.796 3.665 1.00 0.00 C ATOM 148 C SER A 10 1.566 -4.935 4.085 1.00 0.00 C ATOM 149 O SER A 10 1.598 -3.736 3.812 1.00 0.00 O ATOM 150 CB SER A 10 -0.693 -5.795 4.762 1.00 0.00 C ATOM 151 OG SER A 10 -1.911 -6.392 4.323 1.00 0.00 O ATOM 0 H SER A 10 0.665 -7.821 4.117 1.00 0.00 H new ATOM 0 HA SER A 10 -0.072 -5.375 2.763 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.318 -6.334 5.632 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.885 -4.770 5.080 1.00 0.00 H new ATOM 0 HG SER A 10 -2.566 -6.374 5.052 1.00 0.00 H new ATOM 157 N TYR A 11 2.520 -5.580 4.741 1.00 0.00 N ATOM 158 CA TYR A 11 3.683 -4.877 5.254 1.00 0.00 C ATOM 159 C TYR A 11 4.608 -4.443 4.115 1.00 0.00 C ATOM 160 O TYR A 11 5.549 -3.681 4.332 1.00 0.00 O ATOM 161 CB TYR A 11 4.423 -5.879 6.142 1.00 0.00 C ATOM 162 CG TYR A 11 5.217 -6.932 5.366 1.00 0.00 C ATOM 163 CD1 TYR A 11 6.462 -6.623 4.859 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.686 -8.191 5.172 1.00 0.00 C ATOM 165 CE1 TYR A 11 7.209 -7.614 4.128 1.00 0.00 C ATOM 166 CE2 TYR A 11 5.432 -9.182 4.441 1.00 0.00 C ATOM 167 CZ TYR A 11 6.657 -8.845 3.955 1.00 0.00 C ATOM 168 OH TYR A 11 7.362 -9.781 3.265 1.00 0.00 O ATOM 0 H TYR A 11 2.511 -6.583 4.929 1.00 0.00 H new ATOM 0 HA TYR A 11 3.382 -3.981 5.796 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.104 -5.335 6.796 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.700 -6.384 6.783 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.877 -5.637 5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.711 -8.433 5.568 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.185 -7.385 3.726 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.028 -10.171 4.282 1.00 0.00 H new ATOM 0 HH TYR A 11 6.846 -10.613 3.221 1.00 0.00 H new ATOM 178 N GLN A 12 4.308 -4.946 2.927 1.00 0.00 N ATOM 179 CA GLN A 12 4.970 -4.471 1.724 1.00 0.00 C ATOM 180 C GLN A 12 4.425 -3.099 1.325 1.00 0.00 C ATOM 181 O GLN A 12 5.174 -2.242 0.858 1.00 0.00 O ATOM 182 CB GLN A 12 4.817 -5.476 0.581 1.00 0.00 C ATOM 183 CG GLN A 12 5.441 -6.824 0.947 1.00 0.00 C ATOM 184 CD GLN A 12 4.920 -7.936 0.035 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.135 -7.714 -0.872 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.399 -9.143 0.325 1.00 0.00 N ATOM 0 H GLN A 12 3.615 -5.678 2.772 1.00 0.00 H new ATOM 0 HA GLN A 12 6.035 -4.370 1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.760 -5.611 0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.292 -5.084 -0.318 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.526 -6.760 0.865 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.213 -7.064 1.986 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.054 -9.260 1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.111 -9.952 -0.226 1.00 0.00 H new ATOM 195 N CYS A 13 3.126 -2.932 1.525 1.00 0.00 N ATOM 196 CA CYS A 13 2.426 -1.786 0.972 1.00 0.00 C ATOM 197 C CYS A 13 2.571 -0.617 1.948 1.00 0.00 C ATOM 198 O CYS A 13 2.766 0.524 1.532 1.00 0.00 O ATOM 199 CB CYS A 13 0.958 -2.107 0.680 1.00 0.00 C ATOM 200 SG CYS A 13 0.693 -3.420 -0.566 1.00 0.00 S ATOM 0 H CYS A 13 2.540 -3.571 2.062 1.00 0.00 H new ATOM 0 HA CYS A 13 2.868 -1.514 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.474 -2.405 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.462 -1.198 0.340 1.00 0.00 H new ATOM 205 N PHE A 14 2.471 -0.941 3.229 1.00 0.00 N ATOM 206 CA PHE A 14 2.195 0.067 4.237 1.00 0.00 C ATOM 207 C PHE A 14 3.269 1.156 4.233 1.00 0.00 C ATOM 208 O PHE A 14 2.955 2.343 4.297 1.00 0.00 O ATOM 209 CB PHE A 14 2.209 -0.641 5.594 1.00 0.00 C ATOM 210 CG PHE A 14 2.883 0.162 6.708 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.394 1.381 7.060 1.00 0.00 C ATOM 212 CD2 PHE A 14 3.973 -0.343 7.346 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.019 2.126 8.094 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.599 0.402 8.380 1.00 0.00 C ATOM 215 CZ PHE A 14 4.109 1.621 8.732 1.00 0.00 C ATOM 0 H PHE A 14 2.576 -1.889 3.592 1.00 0.00 H new ATOM 0 HA PHE A 14 1.234 0.541 4.035 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.183 -0.860 5.888 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.722 -1.597 5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.529 1.783 6.552 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.362 -1.311 7.066 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.629 3.093 8.374 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.464 0.001 8.887 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.585 2.188 9.518 1.00 0.00 H new ATOM 225 N PRO A 15 4.549 0.700 4.153 1.00 0.00 N ATOM 226 CA PRO A 15 5.672 1.621 4.146 1.00 0.00 C ATOM 227 C PRO A 15 5.800 2.320 2.791 1.00 0.00 C ATOM 228 O PRO A 15 6.269 3.455 2.715 1.00 0.00 O ATOM 229 CB PRO A 15 6.882 0.769 4.492 1.00 0.00 C ATOM 230 CG PRO A 15 6.469 -0.669 4.222 1.00 0.00 C ATOM 231 CD PRO A 15 4.958 -0.698 4.068 1.00 0.00 C ATOM 0 HA PRO A 15 5.555 2.432 4.864 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.743 1.049 3.885 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.170 0.904 5.535 1.00 0.00 H new ATOM 0 HG2 PRO A 15 6.952 -1.042 3.319 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.782 -1.316 5.041 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.666 -1.139 3.115 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.492 -1.295 4.852 1.00 0.00 H new ATOM 239 N VAL A 16 5.374 1.614 1.755 1.00 0.00 N ATOM 240 CA VAL A 16 5.414 2.161 0.409 1.00 0.00 C ATOM 241 C VAL A 16 4.415 3.315 0.303 1.00 0.00 C ATOM 242 O VAL A 16 4.669 4.298 -0.392 1.00 0.00 O ATOM 243 CB VAL A 16 5.156 1.053 -0.615 1.00 0.00 C ATOM 244 CG1 VAL A 16 3.990 1.417 -1.534 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.420 0.750 -1.423 1.00 0.00 C ATOM 0 H VAL A 16 4.999 0.668 1.820 1.00 0.00 H new ATOM 0 HA VAL A 16 6.403 2.564 0.190 1.00 0.00 H new ATOM 0 HB VAL A 16 4.882 0.149 -0.071 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.828 0.613 -2.252 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.088 1.559 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.221 2.339 -2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.210 -0.041 -2.144 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.738 1.648 -1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.213 0.426 -0.749 1.00 0.00 H new ATOM 255 N CYS A 17 3.301 3.159 1.003 1.00 0.00 N ATOM 256 CA CYS A 17 2.260 4.172 0.989 1.00 0.00 C ATOM 257 C CYS A 17 2.744 5.368 1.814 1.00 0.00 C ATOM 258 O CYS A 17 2.570 6.516 1.408 1.00 0.00 O ATOM 259 CB CYS A 17 0.929 3.623 1.507 1.00 0.00 C ATOM 260 SG CYS A 17 0.092 2.451 0.379 1.00 0.00 S ATOM 0 H CYS A 17 3.097 2.346 1.584 1.00 0.00 H new ATOM 0 HA CYS A 17 2.072 4.490 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.104 3.125 2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.258 4.460 1.702 1.00 0.00 H new ATOM 265 N LYS A 18 3.340 5.057 2.955 1.00 0.00 N ATOM 266 CA LYS A 18 3.773 6.092 3.878 1.00 0.00 C ATOM 267 C LYS A 18 4.927 6.877 3.253 1.00 0.00 C ATOM 268 O LYS A 18 5.071 8.074 3.496 1.00 0.00 O ATOM 269 CB LYS A 18 4.110 5.485 5.243 1.00 0.00 C ATOM 270 CG LYS A 18 4.420 6.578 6.267 1.00 0.00 C ATOM 271 CD LYS A 18 3.939 6.175 7.662 1.00 0.00 C ATOM 272 CE LYS A 18 2.430 6.386 7.804 1.00 0.00 C ATOM 273 NZ LYS A 18 1.988 6.062 9.178 1.00 0.00 N ATOM 0 H LYS A 18 3.533 4.104 3.261 1.00 0.00 H new ATOM 0 HA LYS A 18 2.966 6.802 4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.273 4.881 5.593 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.967 4.818 5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.493 6.767 6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.939 7.509 5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.182 5.129 7.846 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.464 6.762 8.415 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.178 7.420 7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.900 5.758 7.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.992 5.764 9.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.574 5.291 9.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.088 6.903 9.782 1.00 0.00 H new ATOM 287 N SER A 19 5.720 6.172 2.460 1.00 0.00 N ATOM 288 CA SER A 19 6.881 6.777 1.832 1.00 0.00 C ATOM 289 C SER A 19 6.450 7.602 0.617 1.00 0.00 C ATOM 290 O SER A 19 6.610 8.821 0.601 1.00 0.00 O ATOM 291 CB SER A 19 7.901 5.714 1.416 1.00 0.00 C ATOM 292 OG SER A 19 9.018 6.281 0.739 1.00 0.00 O ATOM 0 H SER A 19 5.581 5.186 2.238 1.00 0.00 H new ATOM 0 HA SER A 19 7.358 7.434 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.247 5.178 2.300 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.418 4.982 0.768 1.00 0.00 H new ATOM 0 HG SER A 19 9.646 5.570 0.492 1.00 0.00 H new ATOM 298 N ARG A 20 5.909 6.903 -0.370 1.00 0.00 N ATOM 299 CA ARG A 20 5.859 7.432 -1.722 1.00 0.00 C ATOM 300 C ARG A 20 4.625 8.319 -1.900 1.00 0.00 C ATOM 301 O ARG A 20 4.686 9.347 -2.574 1.00 0.00 O ATOM 302 CB ARG A 20 5.821 6.304 -2.756 1.00 0.00 C ATOM 303 CG ARG A 20 6.361 6.779 -4.106 1.00 0.00 C ATOM 304 CD ARG A 20 5.310 6.612 -5.206 1.00 0.00 C ATOM 305 NE ARG A 20 4.299 7.687 -5.106 1.00 0.00 N ATOM 306 CZ ARG A 20 3.210 7.768 -5.883 1.00 0.00 C ATOM 307 NH1 ARG A 20 3.020 6.877 -6.865 1.00 0.00 N ATOM 308 NH2 ARG A 20 2.310 8.738 -5.676 1.00 0.00 N ATOM 0 H ARG A 20 5.501 5.974 -0.260 1.00 0.00 H new ATOM 0 HA ARG A 20 6.762 8.023 -1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.412 5.460 -2.401 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.797 5.949 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.656 7.826 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.256 6.212 -4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.788 6.641 -6.185 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.828 5.639 -5.115 1.00 0.00 H new ATOM 0 HE ARG A 20 4.439 8.412 -4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.704 6.137 -7.021 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.191 6.939 -7.456 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.453 9.415 -4.927 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.481 8.799 -6.267 1.00 0.00 H new ATOM 322 N PHE A 21 3.533 7.890 -1.283 1.00 0.00 N ATOM 323 CA PHE A 21 2.268 8.590 -1.426 1.00 0.00 C ATOM 324 C PHE A 21 2.018 9.517 -0.236 1.00 0.00 C ATOM 325 O PHE A 21 1.299 10.508 -0.358 1.00 0.00 O ATOM 326 CB PHE A 21 1.171 7.525 -1.469 1.00 0.00 C ATOM 327 CG PHE A 21 1.189 6.662 -2.732 1.00 0.00 C ATOM 328 CD1 PHE A 21 2.036 5.601 -2.818 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.359 6.954 -3.768 1.00 0.00 C ATOM 330 CE1 PHE A 21 2.054 4.799 -3.989 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.377 6.153 -4.940 1.00 0.00 C ATOM 332 CZ PHE A 21 1.224 5.092 -5.026 1.00 0.00 C ATOM 0 H PHE A 21 3.499 7.066 -0.683 1.00 0.00 H new ATOM 0 HA PHE A 21 2.279 9.199 -2.330 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.273 6.878 -0.598 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.200 8.015 -1.390 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.695 5.369 -1.995 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.314 7.796 -3.700 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.726 3.957 -4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.282 6.386 -5.763 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.237 4.482 -5.917 1.00 0.00 H new ATOM 342 N GLY A 22 2.624 9.163 0.887 1.00 0.00 N ATOM 343 CA GLY A 22 2.573 10.013 2.065 1.00 0.00 C ATOM 344 C GLY A 22 1.255 9.829 2.819 1.00 0.00 C ATOM 345 O GLY A 22 0.788 10.745 3.493 1.00 0.00 O ATOM 0 H GLY A 22 3.153 8.299 1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.409 9.777 2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.684 11.056 1.770 1.00 0.00 H new ATOM 349 N LYS A 23 0.690 8.638 2.678 1.00 0.00 N ATOM 350 CA LYS A 23 -0.600 8.346 3.277 1.00 0.00 C ATOM 351 C LYS A 23 -0.387 7.782 4.684 1.00 0.00 C ATOM 352 O LYS A 23 0.735 7.449 5.060 1.00 0.00 O ATOM 353 CB LYS A 23 -1.419 7.430 2.366 1.00 0.00 C ATOM 354 CG LYS A 23 -1.797 8.146 1.067 1.00 0.00 C ATOM 355 CD LYS A 23 -3.309 8.099 0.835 1.00 0.00 C ATOM 356 CE LYS A 23 -4.033 9.098 1.739 1.00 0.00 C ATOM 357 NZ LYS A 23 -3.831 10.481 1.251 1.00 0.00 N ATOM 0 H LYS A 23 1.103 7.864 2.157 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.186 9.259 3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.846 6.532 2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.322 7.108 2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.464 9.183 1.109 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.282 7.680 0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.528 8.323 -0.209 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.679 7.092 1.029 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.098 8.868 1.766 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.662 9.009 2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.507 11.117 1.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.861 10.787 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.983 10.512 0.223 1.00 0.00 H new ATOM 371 N THR A 24 -1.483 7.694 5.423 1.00 0.00 N ATOM 372 CA THR A 24 -1.408 7.369 6.837 1.00 0.00 C ATOM 373 C THR A 24 -1.144 5.874 7.028 1.00 0.00 C ATOM 374 O THR A 24 -0.502 5.472 7.997 1.00 0.00 O ATOM 375 CB THR A 24 -2.701 7.846 7.502 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.710 7.571 6.535 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.748 9.367 7.665 1.00 0.00 C ATOM 0 H THR A 24 -2.428 7.842 5.069 1.00 0.00 H new ATOM 0 HA THR A 24 -0.572 7.879 7.315 1.00 0.00 H new ATOM 0 HB THR A 24 -2.804 7.372 8.478 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.543 6.695 6.128 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.686 9.653 8.142 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.912 9.693 8.284 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.680 9.840 6.685 1.00 0.00 H new ATOM 385 N ASN A 25 -1.651 5.091 6.087 1.00 0.00 N ATOM 386 CA ASN A 25 -1.533 3.645 6.172 1.00 0.00 C ATOM 387 C ASN A 25 -1.831 3.033 4.802 1.00 0.00 C ATOM 388 O ASN A 25 -2.425 3.683 3.943 1.00 0.00 O ATOM 389 CB ASN A 25 -2.533 3.069 7.175 1.00 0.00 C ATOM 390 CG ASN A 25 -2.196 1.615 7.512 1.00 0.00 C ATOM 391 OD1 ASN A 25 -1.088 1.145 7.312 1.00 0.00 O ATOM 392 ND2 ASN A 25 -3.210 0.931 8.034 1.00 0.00 N ATOM 0 H ASN A 25 -2.145 5.431 5.262 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.520 3.407 6.497 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.526 3.668 8.086 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.541 3.126 6.763 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.085 -0.048 8.293 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.112 1.385 8.175 1.00 0.00 H new ATOM 399 N GLY A 26 -1.405 1.788 4.640 1.00 0.00 N ATOM 400 CA GLY A 26 -1.703 1.047 3.427 1.00 0.00 C ATOM 401 C GLY A 26 -1.988 -0.424 3.739 1.00 0.00 C ATOM 402 O GLY A 26 -1.642 -0.913 4.813 1.00 0.00 O ATOM 0 H GLY A 26 -0.856 1.275 5.329 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.565 1.490 2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.863 1.120 2.736 1.00 0.00 H new ATOM 406 N ARG A 27 -2.616 -1.087 2.778 1.00 0.00 N ATOM 407 CA ARG A 27 -2.975 -2.485 2.948 1.00 0.00 C ATOM 408 C ARG A 27 -3.089 -3.173 1.586 1.00 0.00 C ATOM 409 O ARG A 27 -3.519 -2.559 0.611 1.00 0.00 O ATOM 410 CB ARG A 27 -4.303 -2.626 3.694 1.00 0.00 C ATOM 411 CG ARG A 27 -4.293 -3.855 4.606 1.00 0.00 C ATOM 412 CD ARG A 27 -3.650 -3.531 5.956 1.00 0.00 C ATOM 413 NE ARG A 27 -3.667 -4.730 6.825 1.00 0.00 N ATOM 414 CZ ARG A 27 -4.759 -5.185 7.453 1.00 0.00 C ATOM 415 NH1 ARG A 27 -5.915 -4.516 7.359 1.00 0.00 N ATOM 416 NH2 ARG A 27 -4.694 -6.312 8.177 1.00 0.00 N ATOM 0 H ARG A 27 -2.885 -0.683 1.881 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.189 -2.960 3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.488 -1.730 4.287 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.120 -2.708 2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.313 -4.206 4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.746 -4.665 4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.624 -3.193 5.808 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.188 -2.715 6.438 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.793 -5.241 6.953 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.965 -3.659 6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.746 -4.864 7.838 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.813 -6.822 8.249 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.525 -6.659 8.656 1.00 0.00 H new ATOM 430 N CYS A 28 -2.695 -4.438 1.562 1.00 0.00 N ATOM 431 CA CYS A 28 -2.689 -5.198 0.324 1.00 0.00 C ATOM 432 C CYS A 28 -4.097 -5.750 0.094 1.00 0.00 C ATOM 433 O CYS A 28 -4.471 -6.769 0.673 1.00 0.00 O ATOM 434 CB CYS A 28 -1.637 -6.307 0.345 1.00 0.00 C ATOM 435 SG CYS A 28 -1.276 -7.054 -1.286 1.00 0.00 S ATOM 0 H CYS A 28 -2.377 -4.956 2.381 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.415 -4.546 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.712 -5.903 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.971 -7.093 1.023 1.00 0.00 H new ATOM 440 N VAL A 29 -4.842 -5.054 -0.753 1.00 0.00 N ATOM 441 CA VAL A 29 -6.212 -5.441 -1.038 1.00 0.00 C ATOM 442 C VAL A 29 -6.242 -6.307 -2.300 1.00 0.00 C ATOM 443 O VAL A 29 -6.009 -5.813 -3.401 1.00 0.00 O ATOM 444 CB VAL A 29 -7.096 -4.197 -1.147 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.516 -4.568 -1.578 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.108 -3.417 0.169 1.00 0.00 C ATOM 0 H VAL A 29 -4.521 -4.224 -1.251 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.616 -6.041 -0.222 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.672 -3.551 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.123 -3.665 -1.647 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.484 -5.060 -2.550 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.954 -5.244 -0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.743 -2.538 0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.496 -4.053 0.965 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.093 -3.104 0.416 1.00 0.00 H new ATOM 456 N ASN A 30 -6.531 -7.584 -2.095 1.00 0.00 N ATOM 457 CA ASN A 30 -6.693 -8.501 -3.210 1.00 0.00 C ATOM 458 C ASN A 30 -5.457 -8.432 -4.108 1.00 0.00 C ATOM 459 O ASN A 30 -5.574 -8.418 -5.332 1.00 0.00 O ATOM 460 CB ASN A 30 -7.914 -8.129 -4.055 1.00 0.00 C ATOM 461 CG ASN A 30 -9.198 -8.199 -3.226 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.758 -7.196 -2.816 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.631 -9.436 -3.005 1.00 0.00 N ATOM 0 H ASN A 30 -6.657 -8.005 -1.174 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.826 -9.504 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.790 -7.123 -4.456 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.990 -8.804 -4.907 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.481 -9.589 -2.463 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.113 -10.232 -3.378 1.00 0.00 H new ATOM 470 N GLY A 31 -4.299 -8.392 -3.465 1.00 0.00 N ATOM 471 CA GLY A 31 -3.047 -8.625 -4.163 1.00 0.00 C ATOM 472 C GLY A 31 -2.513 -7.330 -4.779 1.00 0.00 C ATOM 473 O GLY A 31 -1.541 -7.352 -5.532 1.00 0.00 O ATOM 0 H GLY A 31 -4.202 -8.202 -2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.311 -9.033 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.196 -9.370 -4.945 1.00 0.00 H new ATOM 477 N PHE A 32 -3.173 -6.234 -4.436 1.00 0.00 N ATOM 478 CA PHE A 32 -2.747 -4.927 -4.905 1.00 0.00 C ATOM 479 C PHE A 32 -2.880 -3.876 -3.801 1.00 0.00 C ATOM 480 O PHE A 32 -3.810 -3.930 -2.998 1.00 0.00 O ATOM 481 CB PHE A 32 -3.667 -4.546 -6.067 1.00 0.00 C ATOM 482 CG PHE A 32 -3.305 -5.218 -7.394 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.294 -4.719 -8.154 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.992 -6.314 -7.812 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.957 -5.342 -9.385 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.656 -6.937 -9.042 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.645 -6.438 -9.803 1.00 0.00 C ATOM 0 H PHE A 32 -4.000 -6.224 -3.839 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.701 -4.965 -5.209 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.692 -4.809 -5.806 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.639 -3.464 -6.200 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.747 -3.849 -7.822 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.794 -6.711 -7.208 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.154 -4.945 -9.989 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.203 -7.807 -9.374 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.389 -6.912 -10.739 1.00 0.00 H new ATOM 497 N CYS A 33 -1.937 -2.946 -3.796 1.00 0.00 N ATOM 498 CA CYS A 33 -1.790 -2.035 -2.673 1.00 0.00 C ATOM 499 C CYS A 33 -2.949 -1.036 -2.710 1.00 0.00 C ATOM 500 O CYS A 33 -3.373 -0.611 -3.785 1.00 0.00 O ATOM 501 CB CYS A 33 -0.430 -1.334 -2.688 1.00 0.00 C ATOM 502 SG CYS A 33 1.008 -2.443 -2.474 1.00 0.00 S ATOM 0 H CYS A 33 -1.267 -2.803 -4.552 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.825 -2.596 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.322 -0.801 -3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.414 -0.585 -1.896 1.00 0.00 H new ATOM 507 N ASP A 34 -3.428 -0.690 -1.524 1.00 0.00 N ATOM 508 CA ASP A 34 -4.422 0.362 -1.397 1.00 0.00 C ATOM 509 C ASP A 34 -4.010 1.314 -0.272 1.00 0.00 C ATOM 510 O ASP A 34 -3.779 0.883 0.855 1.00 0.00 O ATOM 511 CB ASP A 34 -5.795 -0.217 -1.049 1.00 0.00 C ATOM 512 CG ASP A 34 -6.952 0.781 -1.113 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.797 0.723 -2.019 1.00 0.00 O ATOM 514 OD2 ASP A 34 -6.969 1.660 -0.168 1.00 0.00 O ATOM 0 H ASP A 34 -3.146 -1.119 -0.643 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.483 0.886 -2.351 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.008 -1.041 -1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.752 -0.636 -0.044 1.00 0.00 H new ATOM 520 N CYS A 35 -3.932 2.589 -0.619 1.00 0.00 N ATOM 521 CA CYS A 35 -3.396 3.583 0.296 1.00 0.00 C ATOM 522 C CYS A 35 -4.553 4.449 0.798 1.00 0.00 C ATOM 523 O CYS A 35 -5.443 4.808 0.028 1.00 0.00 O ATOM 524 CB CYS A 35 -2.297 4.422 -0.359 1.00 0.00 C ATOM 525 SG CYS A 35 -0.918 3.455 -1.076 1.00 0.00 S ATOM 0 H CYS A 35 -4.231 2.958 -1.522 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.924 3.084 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.744 5.030 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.893 5.109 0.384 1.00 0.00 H new ATOM 530 N PHE A 36 -4.504 4.760 2.084 1.00 0.00 N ATOM 531 CA PHE A 36 -5.543 5.566 2.700 1.00 0.00 C ATOM 532 C PHE A 36 -5.046 6.207 3.997 1.00 0.00 C ATOM 533 O PHE A 36 -4.066 5.749 4.583 1.00 0.00 O ATOM 534 CB PHE A 36 -6.707 4.627 3.022 1.00 0.00 C ATOM 535 CG PHE A 36 -6.297 3.376 3.803 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.887 2.263 3.138 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.344 3.377 5.162 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.507 1.102 3.862 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.965 2.216 5.887 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.554 1.103 5.221 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.725 7.227 4.398 1.00 0.00 O ATOM 0 H PHE A 36 -3.760 4.468 2.717 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.841 6.366 2.023 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.454 5.174 3.597 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.183 4.322 2.090 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.850 2.262 2.059 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.670 4.261 5.690 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.181 0.218 3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.003 2.217 6.966 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.265 0.220 5.772 1.00 0.00 H new TER 551 PHE A 36