USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 273 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 4 SER OG : rot 180:sc= 0.0925 USER MOD Single : A 8 HIS : no HD1:sc= -0.0226 X(o=-0.023,f=-0.12) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 14 SER OG : rot -103:sc= 1.42 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -38:sc= 0.0432 USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -0.429 (180deg=-1.5!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.372 X(o=-0.37,f=-0.032) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 64:sc= 0.266 USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0186 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.622 -2.158 0.290 1.00 0.00 N ATOM 32 CA SER A 4 -4.377 -3.533 -0.128 1.00 0.00 C ATOM 33 C SER A 4 -4.670 -4.507 1.009 1.00 0.00 C ATOM 34 O SER A 4 -5.165 -4.114 2.065 1.00 0.00 O ATOM 35 CB SER A 4 -2.928 -3.696 -0.594 1.00 0.00 C ATOM 36 OG SER A 4 -2.736 -4.945 -1.235 1.00 0.00 O ATOM 0 HA SER A 4 -5.046 -3.759 -0.958 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.670 -2.889 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.257 -3.615 0.261 1.00 0.00 H new ATOM 0 HG SER A 4 -1.803 -5.024 -1.525 1.00 0.00 H new ATOM 42 N ASP A 5 -4.361 -5.780 0.784 1.00 0.00 N ATOM 43 CA ASP A 5 -4.590 -6.811 1.789 1.00 0.00 C ATOM 44 C ASP A 5 -3.290 -7.175 2.499 1.00 0.00 C ATOM 45 O ASP A 5 -2.282 -7.470 1.858 1.00 0.00 O ATOM 46 CB ASP A 5 -5.199 -8.057 1.142 1.00 0.00 C ATOM 47 CG ASP A 5 -6.110 -7.719 -0.021 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.606 -7.620 -1.159 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.327 -7.552 0.206 1.00 0.00 O ATOM 0 H ASP A 5 -3.951 -6.122 -0.085 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.288 -6.416 2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.399 -8.710 0.795 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.762 -8.613 1.891 1.00 0.00 H new ATOM 54 N ARG A 6 -3.322 -7.152 3.828 1.00 0.00 N ATOM 55 CA ARG A 6 -2.146 -7.477 4.626 1.00 0.00 C ATOM 56 C ARG A 6 -2.359 -8.772 5.405 1.00 0.00 C ATOM 57 O ARG A 6 -1.401 -9.460 5.757 1.00 0.00 O ATOM 58 CB ARG A 6 -1.827 -6.335 5.592 1.00 0.00 C ATOM 59 CG ARG A 6 -3.060 -5.611 6.108 1.00 0.00 C ATOM 60 CD ARG A 6 -3.452 -4.459 5.196 1.00 0.00 C ATOM 61 NE ARG A 6 -2.569 -3.307 5.358 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.544 -2.548 6.448 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.350 -2.817 7.466 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.712 -1.517 6.520 1.00 0.00 N ATOM 0 H ARG A 6 -4.149 -6.912 4.374 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.304 -7.615 3.947 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.268 -6.733 6.439 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.178 -5.617 5.091 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.890 -6.313 6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.868 -5.233 7.112 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.426 -4.793 4.159 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.479 -4.161 5.409 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.937 -3.072 4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.991 -3.608 7.413 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.329 -2.233 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.091 -1.307 5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.693 -0.934 7.357 1.00 0.00 H new ATOM 78 N ALA A 7 -3.620 -9.096 5.670 1.00 0.00 N ATOM 79 CA ALA A 7 -3.958 -10.308 6.406 1.00 0.00 C ATOM 80 C ALA A 7 -3.311 -11.535 5.771 1.00 0.00 C ATOM 81 O ALA A 7 -2.662 -11.437 4.729 1.00 0.00 O ATOM 82 CB ALA A 7 -5.468 -10.481 6.473 1.00 0.00 C ATOM 0 H ALA A 7 -4.424 -8.536 5.386 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.569 -10.208 7.419 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.706 -11.390 7.025 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.910 -9.623 6.979 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.871 -10.554 5.463 1.00 0.00 H new ATOM 88 N HIS A 8 -3.492 -12.689 6.406 1.00 0.00 N ATOM 89 CA HIS A 8 -2.925 -13.935 5.902 1.00 0.00 C ATOM 90 C HIS A 8 -3.294 -14.146 4.437 1.00 0.00 C ATOM 91 O HIS A 8 -2.576 -14.815 3.696 1.00 0.00 O ATOM 92 CB HIS A 8 -3.414 -15.117 6.739 1.00 0.00 C ATOM 93 CG HIS A 8 -2.525 -15.435 7.902 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.734 -14.493 8.525 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.307 -16.600 8.557 1.00 0.00 C ATOM 96 CE1 HIS A 8 -1.066 -15.065 9.511 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.396 -16.343 9.552 1.00 0.00 N ATOM 0 H HIS A 8 -4.026 -12.787 7.269 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.840 -13.869 5.979 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.417 -14.901 7.107 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.492 -15.997 6.100 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.764 -17.554 8.338 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.368 -14.571 10.171 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.033 -17.028 10.215 1.00 0.00 H new ATOM 105 N GLY A 9 -4.421 -13.572 4.026 1.00 0.00 N ATOM 106 CA GLY A 9 -4.866 -13.711 2.652 1.00 0.00 C ATOM 107 C GLY A 9 -6.215 -14.394 2.546 1.00 0.00 C ATOM 108 O GLY A 9 -7.167 -13.825 2.010 1.00 0.00 O ATOM 0 H GLY A 9 -5.033 -13.013 4.620 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.924 -12.725 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.127 -14.283 2.090 1.00 0.00 H new ATOM 112 N HIS A 10 -6.298 -15.619 3.056 1.00 0.00 N ATOM 113 CA HIS A 10 -7.541 -16.381 3.015 1.00 0.00 C ATOM 114 C HIS A 10 -8.543 -15.843 4.032 1.00 0.00 C ATOM 115 O HIS A 10 -9.741 -16.112 3.940 1.00 0.00 O ATOM 116 CB HIS A 10 -7.266 -17.860 3.286 1.00 0.00 C ATOM 117 CG HIS A 10 -6.452 -18.524 2.218 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.092 -18.337 2.083 1.00 0.00 N ATOM 119 CD2 HIS A 10 -6.812 -19.378 1.232 1.00 0.00 C ATOM 120 CE1 HIS A 10 -4.652 -19.047 1.060 1.00 0.00 C ATOM 121 NE2 HIS A 10 -5.676 -19.688 0.526 1.00 0.00 N ATOM 0 H HIS A 10 -5.520 -16.105 3.502 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.970 -16.275 2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.746 -17.956 4.239 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.216 -18.385 3.387 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.808 -19.747 1.037 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.629 -19.095 0.718 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.630 -20.312 -0.280 1.00 0.00 H new ATOM 129 N ILE A 11 -8.044 -15.083 5.001 1.00 0.00 N ATOM 130 CA ILE A 11 -8.895 -14.507 6.034 1.00 0.00 C ATOM 131 C ILE A 11 -9.862 -13.485 5.445 1.00 0.00 C ATOM 132 O ILE A 11 -11.062 -13.521 5.716 1.00 0.00 O ATOM 133 CB ILE A 11 -8.061 -13.830 7.138 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.136 -14.850 7.806 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.974 -13.180 8.168 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.637 -15.330 9.150 1.00 0.00 C ATOM 0 H ILE A 11 -7.055 -14.852 5.092 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.461 -15.330 6.470 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.446 -13.053 6.684 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.016 -15.708 7.144 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.149 -14.405 7.933 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.370 -12.706 8.942 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.595 -12.428 7.681 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.611 -13.940 8.620 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.932 -16.050 9.565 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.730 -14.481 9.828 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.611 -15.805 9.027 1.00 0.00 H new ATOM 148 N CYS A 12 -9.331 -12.575 4.635 1.00 0.00 N ATOM 149 CA CYS A 12 -10.145 -11.543 4.005 1.00 0.00 C ATOM 150 C CYS A 12 -11.291 -12.164 3.211 1.00 0.00 C ATOM 151 O CYS A 12 -12.450 -11.787 3.379 1.00 0.00 O ATOM 152 CB CYS A 12 -9.284 -10.676 3.084 1.00 0.00 C ATOM 153 SG CYS A 12 -7.762 -10.048 3.864 1.00 0.00 S ATOM 0 H CYS A 12 -8.339 -12.532 4.400 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.567 -10.918 4.792 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.015 -11.258 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.878 -9.830 2.739 1.00 0.00 H new ATOM 158 N GLU A 13 -10.957 -13.118 2.348 1.00 0.00 N ATOM 159 CA GLU A 13 -11.959 -13.790 1.528 1.00 0.00 C ATOM 160 C GLU A 13 -12.882 -14.647 2.391 1.00 0.00 C ATOM 161 O GLU A 13 -14.097 -14.656 2.198 1.00 0.00 O ATOM 162 CB GLU A 13 -11.281 -14.661 0.468 1.00 0.00 C ATOM 163 CG GLU A 13 -11.032 -13.937 -0.845 1.00 0.00 C ATOM 164 CD GLU A 13 -9.988 -12.844 -0.719 1.00 0.00 C ATOM 165 OE1 GLU A 13 -8.801 -13.178 -0.521 1.00 0.00 O ATOM 166 OE2 GLU A 13 -10.358 -11.656 -0.820 1.00 0.00 O ATOM 0 H GLU A 13 -10.002 -13.443 2.198 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.558 -13.026 1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.330 -15.022 0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.901 -15.537 0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.710 -14.657 -1.597 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.967 -13.502 -1.199 1.00 0.00 H new ATOM 173 N SER A 14 -12.294 -15.366 3.342 1.00 0.00 N ATOM 174 CA SER A 14 -13.062 -16.229 4.232 1.00 0.00 C ATOM 175 C SER A 14 -14.202 -15.457 4.888 1.00 0.00 C ATOM 176 O SER A 14 -15.325 -15.952 4.989 1.00 0.00 O ATOM 177 CB SER A 14 -12.152 -16.828 5.306 1.00 0.00 C ATOM 178 OG SER A 14 -12.881 -17.678 6.175 1.00 0.00 O ATOM 0 H SER A 14 -11.289 -15.368 3.516 1.00 0.00 H new ATOM 0 HA SER A 14 -13.489 -17.036 3.636 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.347 -17.390 4.833 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.687 -16.027 5.881 1.00 0.00 H new ATOM 0 HG SER A 14 -13.046 -17.215 7.023 1.00 0.00 H new ATOM 184 N PHE A 15 -13.906 -14.239 5.331 1.00 0.00 N ATOM 185 CA PHE A 15 -14.905 -13.397 5.978 1.00 0.00 C ATOM 186 C PHE A 15 -15.012 -12.045 5.279 1.00 0.00 C ATOM 187 O PHE A 15 -15.048 -10.999 5.928 1.00 0.00 O ATOM 188 CB PHE A 15 -14.554 -13.195 7.454 1.00 0.00 C ATOM 189 CG PHE A 15 -14.315 -14.480 8.195 1.00 0.00 C ATOM 190 CD1 PHE A 15 -13.052 -15.049 8.232 1.00 0.00 C ATOM 191 CD2 PHE A 15 -15.353 -15.118 8.854 1.00 0.00 C ATOM 192 CE1 PHE A 15 -12.830 -16.231 8.912 1.00 0.00 C ATOM 193 CE2 PHE A 15 -15.137 -16.300 9.537 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.874 -16.857 9.566 1.00 0.00 C ATOM 0 H PHE A 15 -12.982 -13.813 5.254 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.869 -13.900 5.907 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.662 -12.573 7.525 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.363 -12.650 7.940 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.232 -14.563 7.724 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -16.343 -14.687 8.834 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.841 -16.665 8.932 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.955 -16.787 10.047 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.702 -17.780 10.099 1.00 0.00 H new ATOM 204 N LYS A 16 -15.061 -12.074 3.952 1.00 0.00 N ATOM 205 CA LYS A 16 -15.165 -10.853 3.163 1.00 0.00 C ATOM 206 C LYS A 16 -16.534 -10.205 3.339 1.00 0.00 C ATOM 207 O LYS A 16 -16.660 -8.981 3.315 1.00 0.00 O ATOM 208 CB LYS A 16 -14.919 -11.155 1.683 1.00 0.00 C ATOM 209 CG LYS A 16 -15.787 -12.277 1.139 1.00 0.00 C ATOM 210 CD LYS A 16 -16.557 -11.837 -0.095 1.00 0.00 C ATOM 211 CE LYS A 16 -17.927 -11.286 0.270 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.881 -11.370 -0.871 1.00 0.00 N ATOM 0 H LYS A 16 -15.030 -12.931 3.400 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.405 -10.157 3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.101 -10.251 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.870 -11.418 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.162 -13.135 0.892 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.487 -12.603 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.988 -11.076 -0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.673 -12.682 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.327 -11.840 1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.828 -10.247 0.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.803 -10.985 -0.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.512 -10.820 -1.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.995 -12.364 -1.156 1.00 0.00 H new ATOM 226 N SER A 17 -17.557 -11.034 3.519 1.00 0.00 N ATOM 227 CA SER A 17 -18.918 -10.541 3.698 1.00 0.00 C ATOM 228 C SER A 17 -19.104 -9.952 5.093 1.00 0.00 C ATOM 229 O SER A 17 -20.089 -9.264 5.363 1.00 0.00 O ATOM 230 CB SER A 17 -19.926 -11.670 3.470 1.00 0.00 C ATOM 231 OG SER A 17 -21.237 -11.158 3.310 1.00 0.00 O ATOM 0 H SER A 17 -17.470 -12.050 3.545 1.00 0.00 H new ATOM 0 HA SER A 17 -19.092 -9.754 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.644 -12.240 2.585 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.902 -12.359 4.314 1.00 0.00 H new ATOM 0 HG SER A 17 -21.369 -10.400 3.917 1.00 0.00 H new ATOM 237 N PHE A 18 -18.149 -10.226 5.976 1.00 0.00 N ATOM 238 CA PHE A 18 -18.206 -9.725 7.344 1.00 0.00 C ATOM 239 C PHE A 18 -17.485 -8.386 7.463 1.00 0.00 C ATOM 240 O PHE A 18 -17.292 -7.867 8.563 1.00 0.00 O ATOM 241 CB PHE A 18 -17.586 -10.739 8.307 1.00 0.00 C ATOM 242 CG PHE A 18 -18.271 -12.076 8.294 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.040 -12.976 7.266 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.145 -12.432 9.308 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.670 -14.207 7.251 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.777 -13.661 9.299 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.538 -14.550 8.269 1.00 0.00 C ATOM 0 H PHE A 18 -17.326 -10.792 5.768 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.253 -9.578 7.608 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.535 -10.876 8.051 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.617 -10.334 9.318 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.361 -12.713 6.468 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.335 -11.741 10.116 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.483 -14.900 6.444 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.456 -13.926 10.096 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.029 -15.512 8.260 1.00 0.00 H new ATOM 257 N CYS A 19 -17.087 -7.831 6.322 1.00 0.00 N ATOM 258 CA CYS A 19 -16.386 -6.554 6.297 1.00 0.00 C ATOM 259 C CYS A 19 -17.281 -5.431 6.815 1.00 0.00 C ATOM 260 O CYS A 19 -16.796 -4.421 7.325 1.00 0.00 O ATOM 261 CB CYS A 19 -15.918 -6.233 4.875 1.00 0.00 C ATOM 262 SG CYS A 19 -14.307 -6.963 4.440 1.00 0.00 S ATOM 0 H CYS A 19 -17.239 -8.247 5.403 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.517 -6.633 6.950 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.668 -6.588 4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.858 -5.151 4.759 1.00 0.00 H new ATOM 267 N LYS A 20 -18.590 -5.616 6.680 1.00 0.00 N ATOM 268 CA LYS A 20 -19.554 -4.622 7.135 1.00 0.00 C ATOM 269 C LYS A 20 -20.041 -4.941 8.544 1.00 0.00 C ATOM 270 O LYS A 20 -21.093 -4.464 8.971 1.00 0.00 O ATOM 271 CB LYS A 20 -20.744 -4.558 6.175 1.00 0.00 C ATOM 272 CG LYS A 20 -21.440 -5.894 5.979 1.00 0.00 C ATOM 273 CD LYS A 20 -21.710 -6.173 4.510 1.00 0.00 C ATOM 274 CE LYS A 20 -20.419 -6.408 3.741 1.00 0.00 C ATOM 275 NZ LYS A 20 -20.023 -5.215 2.943 1.00 0.00 N ATOM 0 H LYS A 20 -19.007 -6.446 6.259 1.00 0.00 H new ATOM 0 HA LYS A 20 -19.057 -3.652 7.152 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.466 -3.834 6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.400 -4.191 5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.823 -6.691 6.394 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -22.380 -5.899 6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -22.354 -7.047 4.417 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.248 -5.332 4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -19.621 -6.659 4.440 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -20.542 -7.264 3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -20.047 -5.451 1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -20.685 -4.435 3.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -19.060 -4.924 3.208 1.00 0.00 H new ATOM 289 N ASP A 21 -19.270 -5.750 9.263 1.00 0.00 N ATOM 290 CA ASP A 21 -19.622 -6.131 10.626 1.00 0.00 C ATOM 291 C ASP A 21 -19.250 -5.029 11.612 1.00 0.00 C ATOM 292 O ASP A 21 -18.190 -4.413 11.499 1.00 0.00 O ATOM 293 CB ASP A 21 -18.921 -7.435 11.011 1.00 0.00 C ATOM 294 CG ASP A 21 -19.596 -8.133 12.175 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.841 -8.228 12.169 1.00 0.00 O ATOM 296 OD2 ASP A 21 -18.879 -8.585 13.092 1.00 0.00 O ATOM 0 H ASP A 21 -18.397 -6.155 8.924 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.701 -6.281 10.667 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -18.905 -8.103 10.150 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -17.883 -7.224 11.270 1.00 0.00 H new ATOM 301 N SER A 22 -20.130 -4.783 12.577 1.00 0.00 N ATOM 302 CA SER A 22 -19.896 -3.751 13.580 1.00 0.00 C ATOM 303 C SER A 22 -18.960 -4.258 14.674 1.00 0.00 C ATOM 304 O SER A 22 -18.345 -3.473 15.393 1.00 0.00 O ATOM 305 CB SER A 22 -21.222 -3.300 14.197 1.00 0.00 C ATOM 306 OG SER A 22 -21.778 -2.216 13.473 1.00 0.00 O ATOM 0 H SER A 22 -21.012 -5.284 12.685 1.00 0.00 H new ATOM 0 HA SER A 22 -19.424 -2.901 13.087 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.924 -4.133 14.207 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.063 -3.005 15.234 1.00 0.00 H new ATOM 0 HG SER A 22 -22.625 -1.947 13.886 1.00 0.00 H new ATOM 312 N GLY A 23 -18.859 -5.579 14.792 1.00 0.00 N ATOM 313 CA GLY A 23 -17.997 -6.169 15.799 1.00 0.00 C ATOM 314 C GLY A 23 -16.529 -6.077 15.432 1.00 0.00 C ATOM 315 O GLY A 23 -16.178 -5.539 14.383 1.00 0.00 O ATOM 0 H GLY A 23 -19.359 -6.250 14.208 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.162 -5.668 16.753 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.269 -7.215 15.938 1.00 0.00 H new ATOM 319 N ARG A 24 -15.670 -6.603 16.299 1.00 0.00 N ATOM 320 CA ARG A 24 -14.232 -6.575 16.062 1.00 0.00 C ATOM 321 C ARG A 24 -13.886 -7.251 14.739 1.00 0.00 C ATOM 322 O ARG A 24 -13.007 -6.795 14.009 1.00 0.00 O ATOM 323 CB ARG A 24 -13.491 -7.266 17.209 1.00 0.00 C ATOM 324 CG ARG A 24 -13.926 -6.795 18.587 1.00 0.00 C ATOM 325 CD ARG A 24 -12.730 -6.467 19.466 1.00 0.00 C ATOM 326 NE ARG A 24 -13.123 -6.204 20.848 1.00 0.00 N ATOM 327 CZ ARG A 24 -13.749 -5.098 21.237 1.00 0.00 C ATOM 328 NH1 ARG A 24 -14.051 -4.158 20.353 1.00 0.00 N ATOM 329 NH2 ARG A 24 -14.073 -4.932 22.513 1.00 0.00 N ATOM 0 H ARG A 24 -15.945 -7.054 17.172 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.918 -5.533 16.011 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.648 -8.342 17.136 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.421 -7.092 17.096 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.559 -5.913 18.488 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.528 -7.568 19.064 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.024 -7.297 19.442 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.213 -5.596 19.064 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.905 -6.908 21.553 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.803 -4.282 19.371 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.531 -3.310 20.654 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.842 -5.653 23.196 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.553 -4.083 22.811 1.00 0.00 H new ATOM 343 N ASN A 25 -14.584 -8.341 14.436 1.00 0.00 N ATOM 344 CA ASN A 25 -14.350 -9.080 13.201 1.00 0.00 C ATOM 345 C ASN A 25 -14.389 -8.149 11.994 1.00 0.00 C ATOM 346 O ASN A 25 -13.550 -8.241 11.098 1.00 0.00 O ATOM 347 CB ASN A 25 -15.394 -10.187 13.039 1.00 0.00 C ATOM 348 CG ASN A 25 -14.951 -11.496 13.663 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.470 -12.394 12.972 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.111 -11.610 14.976 1.00 0.00 N ATOM 0 H ASN A 25 -15.316 -8.732 15.029 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.359 -9.530 13.259 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.331 -9.869 13.496 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.593 -10.342 11.979 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.831 -12.468 15.451 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -15.514 -10.840 15.509 1.00 0.00 H new ATOM 357 N GLY A 26 -15.369 -7.250 11.977 1.00 0.00 N ATOM 358 CA GLY A 26 -15.499 -6.314 10.876 1.00 0.00 C ATOM 359 C GLY A 26 -14.382 -5.290 10.851 1.00 0.00 C ATOM 360 O GLY A 26 -13.796 -5.026 9.801 1.00 0.00 O ATOM 0 H GLY A 26 -16.075 -7.154 12.707 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.505 -6.864 9.935 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.457 -5.800 10.951 1.00 0.00 H new ATOM 364 N VAL A 27 -14.086 -4.710 12.010 1.00 0.00 N ATOM 365 CA VAL A 27 -13.032 -3.709 12.116 1.00 0.00 C ATOM 366 C VAL A 27 -11.691 -4.271 11.658 1.00 0.00 C ATOM 367 O VAL A 27 -10.971 -3.638 10.886 1.00 0.00 O ATOM 368 CB VAL A 27 -12.893 -3.192 13.561 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.930 -2.016 13.617 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.253 -2.806 14.122 1.00 0.00 C ATOM 0 H VAL A 27 -14.562 -4.916 12.888 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.316 -2.881 11.467 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.486 -3.993 14.178 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.845 -1.664 14.645 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.950 -2.331 13.259 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.304 -1.209 12.987 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.136 -2.443 15.143 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.691 -2.021 13.506 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.908 -3.677 14.120 1.00 0.00 H new ATOM 380 N LYS A 28 -11.361 -5.465 12.138 1.00 0.00 N ATOM 381 CA LYS A 28 -10.108 -6.116 11.777 1.00 0.00 C ATOM 382 C LYS A 28 -10.073 -6.441 10.287 1.00 0.00 C ATOM 383 O LYS A 28 -9.005 -6.480 9.674 1.00 0.00 O ATOM 384 CB LYS A 28 -9.919 -7.396 12.594 1.00 0.00 C ATOM 385 CG LYS A 28 -9.722 -7.146 14.079 1.00 0.00 C ATOM 386 CD LYS A 28 -8.447 -6.364 14.349 1.00 0.00 C ATOM 387 CE LYS A 28 -7.887 -6.671 15.729 1.00 0.00 C ATOM 388 NZ LYS A 28 -7.240 -5.478 16.342 1.00 0.00 N ATOM 0 H LYS A 28 -11.945 -6.002 12.779 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.293 -5.427 12.000 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.789 -8.038 12.454 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.057 -7.939 12.208 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.577 -6.597 14.473 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.684 -8.099 14.607 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.703 -6.607 13.591 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.649 -5.296 14.267 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.690 -7.022 16.377 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.161 -7.480 15.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.871 -5.728 17.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.457 -5.158 15.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.939 -4.714 16.437 1.00 0.00 H new ATOM 402 N LEU A 29 -11.247 -6.674 9.709 1.00 0.00 N ATOM 403 CA LEU A 29 -11.351 -6.995 8.290 1.00 0.00 C ATOM 404 C LEU A 29 -11.004 -5.783 7.431 1.00 0.00 C ATOM 405 O LEU A 29 -10.240 -5.889 6.472 1.00 0.00 O ATOM 406 CB LEU A 29 -12.763 -7.481 7.960 1.00 0.00 C ATOM 407 CG LEU A 29 -13.042 -8.961 8.221 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.536 -9.242 8.164 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.295 -9.830 7.220 1.00 0.00 C ATOM 0 H LEU A 29 -12.140 -6.647 10.201 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.639 -7.790 8.069 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.473 -6.891 8.539 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.960 -7.275 6.908 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.686 -9.206 9.221 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.715 -10.301 8.352 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.047 -8.648 8.921 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.918 -8.979 7.178 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.506 -10.880 7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.620 -9.582 6.209 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.224 -9.651 7.311 1.00 0.00 H new ATOM 421 N ARG A 30 -11.569 -4.633 7.783 1.00 0.00 N ATOM 422 CA ARG A 30 -11.318 -3.401 7.045 1.00 0.00 C ATOM 423 C ARG A 30 -9.879 -2.933 7.241 1.00 0.00 C ATOM 424 O ARG A 30 -9.373 -2.113 6.476 1.00 0.00 O ATOM 425 CB ARG A 30 -12.288 -2.306 7.494 1.00 0.00 C ATOM 426 CG ARG A 30 -13.745 -2.626 7.202 1.00 0.00 C ATOM 427 CD ARG A 30 -14.490 -1.405 6.684 1.00 0.00 C ATOM 428 NE ARG A 30 -15.495 -0.934 7.633 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.526 -0.169 7.292 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.687 0.209 6.032 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.399 0.219 8.213 1.00 0.00 N ATOM 0 H ARG A 30 -12.204 -4.529 8.575 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.474 -3.603 5.985 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.168 -2.143 8.565 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.023 -1.372 6.998 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.802 -3.428 6.466 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.228 -2.991 8.109 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.778 -0.604 6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.972 -1.649 5.737 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.400 -1.207 8.611 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.018 -0.088 5.321 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.480 0.796 5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.279 -0.070 9.184 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.190 0.806 7.950 1.00 0.00 H new ATOM 445 N ALA A 31 -9.227 -3.459 8.272 1.00 0.00 N ATOM 446 CA ALA A 31 -7.846 -3.097 8.568 1.00 0.00 C ATOM 447 C ALA A 31 -6.870 -4.042 7.877 1.00 0.00 C ATOM 448 O ALA A 31 -5.996 -3.609 7.128 1.00 0.00 O ATOM 449 CB ALA A 31 -7.611 -3.098 10.071 1.00 0.00 C ATOM 0 H ALA A 31 -9.633 -4.137 8.917 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.670 -2.092 8.184 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.576 -2.826 10.278 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.277 -2.376 10.544 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.811 -4.092 10.470 1.00 0.00 H new ATOM 455 N ASN A 32 -7.025 -5.337 8.135 1.00 0.00 N ATOM 456 CA ASN A 32 -6.155 -6.345 7.538 1.00 0.00 C ATOM 457 C ASN A 32 -6.522 -6.583 6.076 1.00 0.00 C ATOM 458 O ASN A 32 -5.776 -7.223 5.334 1.00 0.00 O ATOM 459 CB ASN A 32 -6.249 -7.657 8.319 1.00 0.00 C ATOM 460 CG ASN A 32 -5.910 -7.482 9.787 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.824 -7.016 10.132 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.839 -7.856 10.658 1.00 0.00 N ATOM 0 H ASN A 32 -7.744 -5.713 8.753 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.130 -5.977 7.582 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.258 -8.060 8.227 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.572 -8.389 7.877 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.667 -7.762 11.659 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.725 -8.237 10.326 1.00 0.00 H new ATOM 469 N CYS A 33 -7.675 -6.063 5.669 1.00 0.00 N ATOM 470 CA CYS A 33 -8.142 -6.217 4.296 1.00 0.00 C ATOM 471 C CYS A 33 -8.793 -4.932 3.795 1.00 0.00 C ATOM 472 O CYS A 33 -9.978 -4.911 3.462 1.00 0.00 O ATOM 473 CB CYS A 33 -9.136 -7.376 4.201 1.00 0.00 C ATOM 474 SG CYS A 33 -8.731 -8.794 5.272 1.00 0.00 S ATOM 0 H CYS A 33 -8.304 -5.531 6.271 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.279 -6.434 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.130 -7.011 4.461 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.182 -7.717 3.167 1.00 0.00 H new ATOM 479 N LYS A 34 -8.009 -3.860 3.743 1.00 0.00 N ATOM 480 CA LYS A 34 -8.507 -2.569 3.281 1.00 0.00 C ATOM 481 C LYS A 34 -9.007 -2.662 1.843 1.00 0.00 C ATOM 482 O LYS A 34 -9.772 -1.813 1.385 1.00 0.00 O ATOM 483 CB LYS A 34 -7.408 -1.510 3.383 1.00 0.00 C ATOM 484 CG LYS A 34 -6.710 -1.484 4.732 1.00 0.00 C ATOM 485 CD LYS A 34 -6.490 -0.062 5.219 1.00 0.00 C ATOM 486 CE LYS A 34 -6.841 0.082 6.692 1.00 0.00 C ATOM 487 NZ LYS A 34 -7.185 1.488 7.045 1.00 0.00 N ATOM 0 H LYS A 34 -7.026 -3.860 4.015 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.342 -2.280 3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.668 -1.691 2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.842 -0.529 3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.307 -2.031 5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.751 -1.996 4.656 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.449 0.221 5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.099 0.624 4.630 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.682 -0.569 6.930 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.999 -0.250 7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.418 1.545 8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.373 2.106 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.004 1.797 6.483 1.00 0.00 H new ATOM 501 N LYS A 35 -8.572 -3.699 1.136 1.00 0.00 N ATOM 502 CA LYS A 35 -8.977 -3.906 -0.249 1.00 0.00 C ATOM 503 C LYS A 35 -10.197 -4.817 -0.329 1.00 0.00 C ATOM 504 O LYS A 35 -11.224 -4.450 -0.900 1.00 0.00 O ATOM 505 CB LYS A 35 -7.823 -4.507 -1.055 1.00 0.00 C ATOM 506 CG LYS A 35 -8.193 -4.840 -2.490 1.00 0.00 C ATOM 507 CD LYS A 35 -7.810 -6.266 -2.848 1.00 0.00 C ATOM 508 CE LYS A 35 -8.944 -6.985 -3.563 1.00 0.00 C ATOM 509 NZ LYS A 35 -9.093 -6.524 -4.971 1.00 0.00 N ATOM 0 H LYS A 35 -7.938 -4.410 1.500 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.242 -2.937 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.988 -3.806 -1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.477 -5.413 -0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.265 -4.704 -2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.692 -4.147 -3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.925 -6.257 -3.484 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.546 -6.811 -1.942 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.758 -8.059 -3.550 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.877 -6.817 -3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.876 -7.038 -5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.296 -5.504 -4.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.212 -6.708 -5.492 1.00 0.00 H new ATOM 523 N THR A 36 -10.079 -6.009 0.248 1.00 0.00 N ATOM 524 CA THR A 36 -11.171 -6.973 0.242 1.00 0.00 C ATOM 525 C THR A 36 -12.468 -6.337 0.729 1.00 0.00 C ATOM 526 O THR A 36 -13.560 -6.747 0.332 1.00 0.00 O ATOM 527 CB THR A 36 -10.849 -8.194 1.125 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.571 -8.733 0.767 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.917 -9.266 0.977 1.00 0.00 C ATOM 0 H THR A 36 -9.237 -6.329 0.726 1.00 0.00 H new ATOM 0 HA THR A 36 -11.295 -7.303 -0.790 1.00 0.00 H new ATOM 0 HB THR A 36 -10.827 -7.868 2.165 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.872 -8.073 0.958 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.668 -10.118 1.610 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.883 -8.861 1.278 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.967 -9.589 -0.063 1.00 0.00 H new ATOM 537 N CYS A 37 -12.342 -5.333 1.590 1.00 0.00 N ATOM 538 CA CYS A 37 -13.505 -4.639 2.132 1.00 0.00 C ATOM 539 C CYS A 37 -13.893 -3.457 1.249 1.00 0.00 C ATOM 540 O CYS A 37 -15.062 -3.081 1.175 1.00 0.00 O ATOM 541 CB CYS A 37 -13.218 -4.155 3.555 1.00 0.00 C ATOM 542 SG CYS A 37 -13.041 -5.495 4.775 1.00 0.00 S ATOM 0 H CYS A 37 -11.446 -4.981 1.928 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.338 -5.341 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.304 -3.562 3.548 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.025 -3.494 3.872 1.00 0.00 H new ATOM 547 N GLY A 38 -12.902 -2.876 0.579 1.00 0.00 N ATOM 548 CA GLY A 38 -13.160 -1.743 -0.291 1.00 0.00 C ATOM 549 C GLY A 38 -12.988 -0.415 0.420 1.00 0.00 C ATOM 550 O GLY A 38 -13.967 0.207 0.834 1.00 0.00 O ATOM 0 H GLY A 38 -11.926 -3.169 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.485 -1.784 -1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.175 -1.813 -0.683 1.00 0.00 H new ATOM 554 N LEU A 39 -11.741 0.020 0.564 1.00 0.00 N ATOM 555 CA LEU A 39 -11.443 1.282 1.232 1.00 0.00 C ATOM 556 C LEU A 39 -10.451 2.108 0.419 1.00 0.00 C ATOM 557 O LEU A 39 -9.999 3.165 0.860 1.00 0.00 O ATOM 558 CB LEU A 39 -10.882 1.022 2.631 1.00 0.00 C ATOM 559 CG LEU A 39 -11.847 0.390 3.635 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.097 -0.515 4.600 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.608 1.468 4.394 1.00 0.00 C ATOM 0 H LEU A 39 -10.920 -0.483 0.227 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.372 1.846 1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.011 0.373 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.531 1.969 3.041 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.567 -0.217 3.086 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.800 -0.956 5.307 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.598 -1.308 4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.354 0.069 5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.290 1.000 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.902 2.101 4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.177 2.075 3.690 1.00 0.00 H new ATOM 573 N CYS A 40 -10.118 1.619 -0.771 1.00 0.00 N ATOM 574 CA CYS A 40 -9.181 2.312 -1.647 1.00 0.00 C ATOM 575 C CYS A 40 -9.798 3.594 -2.197 1.00 0.00 C ATOM 576 O CYS A 40 -10.945 3.601 -2.643 1.00 0.00 O ATOM 577 CB CYS A 40 -8.760 1.399 -2.801 1.00 0.00 C ATOM 578 SG CYS A 40 -8.306 -0.288 -2.287 1.00 0.00 S ATOM 0 H CYS A 40 -10.483 0.746 -1.151 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.300 2.576 -1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.577 1.341 -3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.913 1.851 -3.317 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.967 -0.984 -3.332 1.00 0.00 H new