USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 2 THR OG1 : rot -38:sc= 0.261 USER MOD Single : A 5 ASN : amide:sc= -0.288 K(o=-0.29,f=-1.8) USER MOD Single : A 9 THR OG1 : rot -28:sc= 0.663 USER MOD Single : A 10 TYR OH : rot 38:sc= -0.45 USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 0.562 (180deg=0.518) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0102 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.131 USER MOD Single : A 23 HIS : no HE2:sc= -4.29! C(o=-4.3!,f=-6!) USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= 1.21 (180deg=1.11) USER MOD Single : A 26 ASN : amide:sc= 0.954 K(o=0.95,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.148 X(o=-0.15,f=-0.15) USER MOD Single : A 32 SER OG : rot 180:sc= -0.226 USER MOD Single : A 44 THR OG1 : rot -41:sc= 1.27 USER MOD Single : A 45 LYS NZ :NH3+ -141:sc= 2.05 (180deg=0.312) USER MOD Single : A 46 ASN : amide:sc= -0.166 K(o=-0.17,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 8.802 10.963 2.587 1.00 0.00 N ATOM 26 CA THR A 2 8.439 9.729 1.939 1.00 0.00 C ATOM 27 C THR A 2 7.439 10.015 0.837 1.00 0.00 C ATOM 28 O THR A 2 6.756 11.029 0.873 1.00 0.00 O ATOM 29 CB THR A 2 7.858 8.717 2.953 1.00 0.00 C ATOM 30 OG1 THR A 2 6.917 9.376 3.810 1.00 0.00 O ATOM 31 CG2 THR A 2 8.961 8.089 3.790 1.00 0.00 C ATOM 0 HA THR A 2 9.334 9.282 1.506 1.00 0.00 H new ATOM 0 HB THR A 2 7.356 7.925 2.397 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.239 10.278 4.017 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.525 7.381 4.495 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.660 7.567 3.137 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.490 8.868 4.339 1.00 0.00 H new ATOM 39 N CYS A 3 7.363 9.164 -0.127 1.00 0.00 N ATOM 40 CA CYS A 3 6.430 9.359 -1.212 1.00 0.00 C ATOM 41 C CYS A 3 5.327 8.358 -1.024 1.00 0.00 C ATOM 42 O CYS A 3 5.518 7.372 -0.306 1.00 0.00 O ATOM 43 CB CYS A 3 7.128 9.117 -2.543 1.00 0.00 C ATOM 44 SG CYS A 3 8.725 9.961 -2.702 1.00 0.00 S ATOM 0 H CYS A 3 7.932 8.320 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 3 6.038 10.376 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.280 8.045 -2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.473 9.445 -3.350 1.00 0.00 H new ATOM 49 N GLU A 4 4.196 8.575 -1.619 1.00 0.00 N ATOM 50 CA GLU A 4 3.115 7.649 -1.464 1.00 0.00 C ATOM 51 C GLU A 4 2.304 7.594 -2.747 1.00 0.00 C ATOM 52 O GLU A 4 1.785 8.610 -3.205 1.00 0.00 O ATOM 53 CB GLU A 4 2.278 8.049 -0.246 1.00 0.00 C ATOM 54 CG GLU A 4 1.197 7.072 0.123 1.00 0.00 C ATOM 55 CD GLU A 4 0.578 7.398 1.447 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.269 8.322 1.519 1.00 0.00 O ATOM 57 OE2 GLU A 4 0.930 6.761 2.453 1.00 0.00 O ATOM 0 H GLU A 4 3.996 9.380 -2.213 1.00 0.00 H new ATOM 0 HA GLU A 4 3.491 6.642 -1.282 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.943 8.174 0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.821 9.019 -0.439 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.427 7.074 -0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.613 6.065 0.155 1.00 0.00 H new ATOM 64 N ASN A 5 2.217 6.422 -3.330 1.00 0.00 N ATOM 65 CA ASN A 5 1.542 6.240 -4.618 1.00 0.00 C ATOM 66 C ASN A 5 0.552 5.092 -4.541 1.00 0.00 C ATOM 67 O ASN A 5 0.608 4.291 -3.619 1.00 0.00 O ATOM 68 CB ASN A 5 2.565 5.979 -5.750 1.00 0.00 C ATOM 69 CG ASN A 5 3.343 4.667 -5.605 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.390 4.621 -4.966 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.864 3.613 -6.215 1.00 0.00 N ATOM 0 H ASN A 5 2.606 5.565 -2.937 1.00 0.00 H new ATOM 0 HA ASN A 5 1.003 7.160 -4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.039 5.973 -6.705 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.274 6.807 -5.782 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.363 2.725 -6.166 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.991 3.680 -6.739 1.00 0.00 H new ATOM 78 N LEU A 6 -0.344 5.017 -5.504 1.00 0.00 N ATOM 79 CA LEU A 6 -1.352 3.970 -5.544 1.00 0.00 C ATOM 80 C LEU A 6 -0.775 2.612 -5.825 1.00 0.00 C ATOM 81 O LEU A 6 0.125 2.469 -6.657 1.00 0.00 O ATOM 82 CB LEU A 6 -2.441 4.277 -6.578 1.00 0.00 C ATOM 83 CG LEU A 6 -3.456 5.334 -6.188 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.450 5.559 -7.301 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.183 4.885 -4.967 1.00 0.00 C ATOM 0 H LEU A 6 -0.396 5.677 -6.280 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.791 3.951 -4.546 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.957 4.592 -7.502 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.976 3.353 -6.797 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.931 6.269 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.168 6.321 -6.999 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.925 5.890 -8.197 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.976 4.628 -7.513 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.915 5.641 -4.681 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.694 3.945 -5.173 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.473 4.741 -4.153 1.00 0.00 H new ATOM 97 N ALA A 7 -1.276 1.629 -5.109 1.00 0.00 N ATOM 98 CA ALA A 7 -0.946 0.247 -5.358 1.00 0.00 C ATOM 99 C ALA A 7 -1.608 -0.131 -6.659 1.00 0.00 C ATOM 100 O ALA A 7 -2.843 -0.124 -6.754 1.00 0.00 O ATOM 101 CB ALA A 7 -1.463 -0.623 -4.229 1.00 0.00 C ATOM 0 H ALA A 7 -1.926 1.769 -4.335 1.00 0.00 H new ATOM 0 HA ALA A 7 0.133 0.104 -5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.209 -1.664 -4.426 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.007 -0.310 -3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.546 -0.521 -4.158 1.00 0.00 H new ATOM 107 N ASP A 8 -0.824 -0.444 -7.656 1.00 0.00 N ATOM 108 CA ASP A 8 -1.369 -0.621 -8.979 1.00 0.00 C ATOM 109 C ASP A 8 -2.006 -1.971 -9.163 1.00 0.00 C ATOM 110 O ASP A 8 -3.081 -2.082 -9.750 1.00 0.00 O ATOM 111 CB ASP A 8 -0.343 -0.350 -10.069 1.00 0.00 C ATOM 112 CG ASP A 8 -0.956 -0.463 -11.436 1.00 0.00 C ATOM 113 OD1 ASP A 8 -1.905 0.287 -11.734 1.00 0.00 O ATOM 114 OD2 ASP A 8 -0.497 -1.285 -12.251 1.00 0.00 O ATOM 0 H ASP A 8 0.184 -0.581 -7.581 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.157 0.126 -9.078 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.076 0.648 -9.937 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.482 -1.057 -9.979 1.00 0.00 H new ATOM 119 N THR A 9 -1.405 -2.986 -8.613 1.00 0.00 N ATOM 120 CA THR A 9 -1.935 -4.321 -8.764 1.00 0.00 C ATOM 121 C THR A 9 -2.992 -4.625 -7.675 1.00 0.00 C ATOM 122 O THR A 9 -3.423 -5.772 -7.500 1.00 0.00 O ATOM 123 CB THR A 9 -0.787 -5.390 -8.810 1.00 0.00 C ATOM 124 OG1 THR A 9 -1.300 -6.733 -8.973 1.00 0.00 O ATOM 125 CG2 THR A 9 0.081 -5.319 -7.577 1.00 0.00 C ATOM 0 H THR A 9 -0.552 -2.922 -8.058 1.00 0.00 H new ATOM 0 HA THR A 9 -2.447 -4.379 -9.724 1.00 0.00 H new ATOM 0 HB THR A 9 -0.179 -5.152 -9.683 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.202 -6.787 -8.593 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.866 -6.072 -7.641 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.533 -4.329 -7.506 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.528 -5.504 -6.692 1.00 0.00 H new ATOM 133 N TYR A 10 -3.415 -3.592 -6.963 1.00 0.00 N ATOM 134 CA TYR A 10 -4.436 -3.734 -5.960 1.00 0.00 C ATOM 135 C TYR A 10 -5.764 -3.255 -6.521 1.00 0.00 C ATOM 136 O TYR A 10 -6.018 -2.048 -6.598 1.00 0.00 O ATOM 137 CB TYR A 10 -4.082 -2.941 -4.692 1.00 0.00 C ATOM 138 CG TYR A 10 -4.977 -3.227 -3.495 1.00 0.00 C ATOM 139 CD1 TYR A 10 -6.178 -2.559 -3.316 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.608 -4.169 -2.547 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.983 -2.822 -2.231 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.407 -4.438 -1.457 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.596 -3.760 -1.305 1.00 0.00 C ATOM 144 OH TYR A 10 -7.403 -4.026 -0.232 1.00 0.00 O ATOM 0 H TYR A 10 -3.058 -2.642 -7.069 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.511 -4.786 -5.687 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.050 -3.161 -4.418 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.131 -1.876 -4.920 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.487 -1.820 -4.040 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.676 -4.702 -2.665 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.916 -2.292 -2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.103 -5.175 -0.728 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.341 -4.005 -0.515 1.00 0.00 H new ATOM 154 N LYS A 11 -6.577 -4.167 -6.973 1.00 0.00 N ATOM 155 CA LYS A 11 -7.888 -3.802 -7.441 1.00 0.00 C ATOM 156 C LYS A 11 -8.897 -4.227 -6.417 1.00 0.00 C ATOM 157 O LYS A 11 -8.985 -5.414 -6.070 1.00 0.00 O ATOM 158 CB LYS A 11 -8.246 -4.397 -8.826 1.00 0.00 C ATOM 159 CG LYS A 11 -7.496 -3.821 -10.039 1.00 0.00 C ATOM 160 CD LYS A 11 -6.021 -4.178 -10.051 1.00 0.00 C ATOM 161 CE LYS A 11 -5.335 -3.680 -11.314 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.338 -2.195 -11.432 1.00 0.00 N ATOM 0 H LYS A 11 -6.360 -5.162 -7.028 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.896 -2.720 -7.575 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.065 -5.471 -8.792 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.315 -4.259 -8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.960 -4.189 -10.954 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.601 -2.736 -10.042 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.534 -3.745 -9.177 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.907 -5.259 -9.977 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.305 -4.038 -11.327 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.832 -4.109 -12.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.965 -1.920 -12.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.310 -1.841 -11.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.740 -1.786 -10.685 1.00 0.00 H new ATOM 176 N GLY A 12 -9.613 -3.280 -5.897 1.00 0.00 N ATOM 177 CA GLY A 12 -10.610 -3.568 -4.922 1.00 0.00 C ATOM 178 C GLY A 12 -10.478 -2.658 -3.736 1.00 0.00 C ATOM 179 O GLY A 12 -9.546 -1.853 -3.682 1.00 0.00 O ATOM 0 H GLY A 12 -9.522 -2.293 -6.136 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -11.600 -3.455 -5.364 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.521 -4.606 -4.601 1.00 0.00 H new ATOM 183 N PRO A 13 -11.401 -2.723 -2.788 1.00 0.00 N ATOM 184 CA PRO A 13 -11.349 -1.918 -1.590 1.00 0.00 C ATOM 185 C PRO A 13 -10.479 -2.558 -0.497 1.00 0.00 C ATOM 186 O PRO A 13 -10.209 -3.781 -0.510 1.00 0.00 O ATOM 187 CB PRO A 13 -12.824 -1.860 -1.132 1.00 0.00 C ATOM 188 CG PRO A 13 -13.596 -2.634 -2.158 1.00 0.00 C ATOM 189 CD PRO A 13 -12.608 -3.540 -2.817 1.00 0.00 C ATOM 0 HA PRO A 13 -10.906 -0.940 -1.776 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.944 -2.296 -0.140 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.175 -0.830 -1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -14.400 -3.205 -1.693 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -14.058 -1.966 -2.885 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.483 -4.476 -2.273 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.904 -3.799 -3.834 1.00 0.00 H new ATOM 197 N CYS A 14 -10.006 -1.736 0.399 1.00 0.00 N ATOM 198 CA CYS A 14 -9.252 -2.182 1.541 1.00 0.00 C ATOM 199 C CYS A 14 -10.189 -2.560 2.672 1.00 0.00 C ATOM 200 O CYS A 14 -10.868 -1.700 3.253 1.00 0.00 O ATOM 201 CB CYS A 14 -8.274 -1.097 2.010 1.00 0.00 C ATOM 202 SG CYS A 14 -7.459 -1.479 3.607 1.00 0.00 S ATOM 0 H CYS A 14 -10.134 -0.725 0.357 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.676 -3.059 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.509 -0.956 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.810 -0.153 2.103 1.00 0.00 H new ATOM 207 N PHE A 15 -10.267 -3.833 2.959 1.00 0.00 N ATOM 208 CA PHE A 15 -11.084 -4.297 4.057 1.00 0.00 C ATOM 209 C PHE A 15 -10.230 -4.516 5.281 1.00 0.00 C ATOM 210 O PHE A 15 -10.714 -4.521 6.407 1.00 0.00 O ATOM 211 CB PHE A 15 -11.843 -5.566 3.684 1.00 0.00 C ATOM 212 CG PHE A 15 -12.800 -5.356 2.554 1.00 0.00 C ATOM 213 CD1 PHE A 15 -12.522 -5.837 1.289 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.973 -4.652 2.758 1.00 0.00 C ATOM 215 CE1 PHE A 15 -13.398 -5.621 0.251 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.851 -4.435 1.725 1.00 0.00 C ATOM 217 CZ PHE A 15 -14.564 -4.918 0.471 1.00 0.00 C ATOM 0 H PHE A 15 -9.777 -4.569 2.450 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.825 -3.530 4.283 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -11.130 -6.344 3.411 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.390 -5.927 4.555 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -11.609 -6.387 1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.201 -4.268 3.742 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -13.173 -6.001 -0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.765 -3.886 1.898 1.00 0.00 H new ATOM 0 HZ PHE A 15 -15.252 -4.747 -0.343 1.00 0.00 H new ATOM 227 N THR A 16 -8.967 -4.747 5.062 1.00 0.00 N ATOM 228 CA THR A 16 -8.031 -4.895 6.131 1.00 0.00 C ATOM 229 C THR A 16 -6.720 -4.218 5.743 1.00 0.00 C ATOM 230 O THR A 16 -6.118 -4.559 4.709 1.00 0.00 O ATOM 231 CB THR A 16 -7.818 -6.387 6.460 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.106 -6.983 6.717 1.00 0.00 O ATOM 233 CG2 THR A 16 -6.944 -6.556 7.696 1.00 0.00 C ATOM 0 H THR A 16 -8.559 -4.838 4.131 1.00 0.00 H new ATOM 0 HA THR A 16 -8.421 -4.417 7.030 1.00 0.00 H new ATOM 0 HB THR A 16 -7.322 -6.868 5.617 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.991 -7.933 6.927 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.810 -7.617 7.905 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.972 -6.096 7.520 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.424 -6.076 8.549 1.00 0.00 H new ATOM 241 N THR A 17 -6.295 -3.259 6.548 1.00 0.00 N ATOM 242 CA THR A 17 -5.075 -2.515 6.291 1.00 0.00 C ATOM 243 C THR A 17 -3.871 -3.453 6.245 1.00 0.00 C ATOM 244 O THR A 17 -2.982 -3.259 5.449 1.00 0.00 O ATOM 245 CB THR A 17 -4.851 -1.417 7.355 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.039 -0.601 7.454 1.00 0.00 O ATOM 247 CG2 THR A 17 -3.665 -0.529 6.983 1.00 0.00 C ATOM 0 H THR A 17 -6.785 -2.975 7.396 1.00 0.00 H new ATOM 0 HA THR A 17 -5.183 -2.031 5.320 1.00 0.00 H new ATOM 0 HB THR A 17 -4.640 -1.899 8.310 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.902 0.096 8.129 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.529 0.235 7.748 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.763 -1.137 6.913 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.856 -0.051 6.022 1.00 0.00 H new ATOM 255 N GLY A 18 -3.894 -4.495 7.076 1.00 0.00 N ATOM 256 CA GLY A 18 -2.831 -5.485 7.093 1.00 0.00 C ATOM 257 C GLY A 18 -2.607 -6.115 5.727 1.00 0.00 C ATOM 258 O GLY A 18 -1.461 -6.259 5.285 1.00 0.00 O ATOM 0 H GLY A 18 -4.642 -4.671 7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.907 -5.016 7.431 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.075 -6.265 7.815 1.00 0.00 H new ATOM 262 N SER A 19 -3.698 -6.442 5.048 1.00 0.00 N ATOM 263 CA SER A 19 -3.653 -7.023 3.724 1.00 0.00 C ATOM 264 C SER A 19 -3.066 -6.005 2.734 1.00 0.00 C ATOM 265 O SER A 19 -2.172 -6.322 1.956 1.00 0.00 O ATOM 266 CB SER A 19 -5.075 -7.418 3.316 1.00 0.00 C ATOM 267 OG SER A 19 -5.686 -8.184 4.351 1.00 0.00 O ATOM 0 H SER A 19 -4.643 -6.308 5.408 1.00 0.00 H new ATOM 0 HA SER A 19 -3.018 -7.909 3.719 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.666 -6.524 3.117 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.049 -7.996 2.392 1.00 0.00 H new ATOM 0 HG SER A 19 -6.596 -8.431 4.082 1.00 0.00 H new ATOM 273 N CYS A 20 -3.539 -4.781 2.821 1.00 0.00 N ATOM 274 CA CYS A 20 -3.077 -3.683 1.971 1.00 0.00 C ATOM 275 C CYS A 20 -1.580 -3.406 2.211 1.00 0.00 C ATOM 276 O CYS A 20 -0.786 -3.247 1.273 1.00 0.00 O ATOM 277 CB CYS A 20 -3.906 -2.445 2.293 1.00 0.00 C ATOM 278 SG CYS A 20 -3.431 -0.948 1.409 1.00 0.00 S ATOM 0 H CYS A 20 -4.262 -4.508 3.487 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.201 -3.950 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.951 -2.661 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.839 -2.252 3.364 1.00 0.00 H new ATOM 283 N ASP A 21 -1.211 -3.415 3.473 1.00 0.00 N ATOM 284 CA ASP A 21 0.148 -3.197 3.939 1.00 0.00 C ATOM 285 C ASP A 21 1.062 -4.255 3.361 1.00 0.00 C ATOM 286 O ASP A 21 2.120 -3.953 2.804 1.00 0.00 O ATOM 287 CB ASP A 21 0.149 -3.273 5.468 1.00 0.00 C ATOM 288 CG ASP A 21 1.498 -3.091 6.089 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.965 -1.942 6.178 1.00 0.00 O ATOM 290 OD2 ASP A 21 2.097 -4.101 6.546 1.00 0.00 O ATOM 0 H ASP A 21 -1.870 -3.580 4.233 1.00 0.00 H new ATOM 0 HA ASP A 21 0.507 -2.220 3.617 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.525 -2.511 5.859 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.252 -4.240 5.773 1.00 0.00 H new ATOM 295 N ASP A 22 0.602 -5.487 3.449 1.00 0.00 N ATOM 296 CA ASP A 22 1.304 -6.657 2.919 1.00 0.00 C ATOM 297 C ASP A 22 1.480 -6.535 1.415 1.00 0.00 C ATOM 298 O ASP A 22 2.552 -6.825 0.872 1.00 0.00 O ATOM 299 CB ASP A 22 0.494 -7.921 3.237 1.00 0.00 C ATOM 300 CG ASP A 22 1.057 -9.186 2.620 1.00 0.00 C ATOM 301 OD1 ASP A 22 0.683 -9.512 1.468 1.00 0.00 O ATOM 302 OD2 ASP A 22 1.857 -9.884 3.281 1.00 0.00 O ATOM 0 H ASP A 22 -0.285 -5.716 3.897 1.00 0.00 H new ATOM 0 HA ASP A 22 2.288 -6.719 3.383 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.446 -8.047 4.319 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.529 -7.782 2.887 1.00 0.00 H new ATOM 307 N HIS A 23 0.437 -6.064 0.765 1.00 0.00 N ATOM 308 CA HIS A 23 0.395 -5.932 -0.673 1.00 0.00 C ATOM 309 C HIS A 23 1.429 -4.916 -1.157 1.00 0.00 C ATOM 310 O HIS A 23 2.196 -5.191 -2.078 1.00 0.00 O ATOM 311 CB HIS A 23 -1.019 -5.528 -1.110 1.00 0.00 C ATOM 312 CG HIS A 23 -1.228 -5.500 -2.585 1.00 0.00 C ATOM 313 ND1 HIS A 23 -1.734 -6.555 -3.302 1.00 0.00 N ATOM 314 CD2 HIS A 23 -1.013 -4.507 -3.477 1.00 0.00 C ATOM 315 CE1 HIS A 23 -1.814 -6.185 -4.573 1.00 0.00 C ATOM 316 NE2 HIS A 23 -1.384 -4.946 -4.736 1.00 0.00 N ATOM 0 H HIS A 23 -0.418 -5.758 1.229 1.00 0.00 H new ATOM 0 HA HIS A 23 0.643 -6.892 -1.125 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.734 -6.222 -0.668 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.242 -4.541 -0.706 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -2.001 -7.464 -2.924 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.616 -3.530 -3.245 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.182 -6.814 -5.370 1.00 0.00 H new ATOM 324 N CYS A 24 1.469 -3.764 -0.527 1.00 0.00 N ATOM 325 CA CYS A 24 2.415 -2.731 -0.910 1.00 0.00 C ATOM 326 C CYS A 24 3.862 -3.181 -0.705 1.00 0.00 C ATOM 327 O CYS A 24 4.743 -2.828 -1.482 1.00 0.00 O ATOM 328 CB CYS A 24 2.144 -1.433 -0.165 1.00 0.00 C ATOM 329 SG CYS A 24 0.530 -0.677 -0.544 1.00 0.00 S ATOM 0 H CYS A 24 0.860 -3.515 0.252 1.00 0.00 H new ATOM 0 HA CYS A 24 2.275 -2.548 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.201 -1.624 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.932 -0.719 -0.404 1.00 0.00 H new ATOM 334 N LYS A 25 4.092 -3.986 0.310 1.00 0.00 N ATOM 335 CA LYS A 25 5.424 -4.487 0.603 1.00 0.00 C ATOM 336 C LYS A 25 5.839 -5.591 -0.366 1.00 0.00 C ATOM 337 O LYS A 25 6.935 -5.564 -0.910 1.00 0.00 O ATOM 338 CB LYS A 25 5.489 -4.984 2.041 1.00 0.00 C ATOM 339 CG LYS A 25 5.333 -3.880 3.061 1.00 0.00 C ATOM 340 CD LYS A 25 5.172 -4.429 4.459 1.00 0.00 C ATOM 341 CE LYS A 25 5.088 -3.308 5.472 1.00 0.00 C ATOM 342 NZ LYS A 25 4.743 -3.801 6.811 1.00 0.00 N ATOM 0 H LYS A 25 3.370 -4.311 0.953 1.00 0.00 H new ATOM 0 HA LYS A 25 6.127 -3.664 0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.707 -5.727 2.197 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.443 -5.486 2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.204 -3.226 3.025 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.466 -3.270 2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.272 -5.041 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.014 -5.079 4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.043 -2.785 5.513 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.341 -2.583 5.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.957 -3.068 7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.729 -4.030 6.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.298 -4.655 7.020 1.00 0.00 H new ATOM 356 N ASN A 26 4.953 -6.534 -0.606 1.00 0.00 N ATOM 357 CA ASN A 26 5.282 -7.674 -1.462 1.00 0.00 C ATOM 358 C ASN A 26 5.094 -7.383 -2.938 1.00 0.00 C ATOM 359 O ASN A 26 6.015 -7.561 -3.726 1.00 0.00 O ATOM 360 CB ASN A 26 4.494 -8.940 -1.079 1.00 0.00 C ATOM 361 CG ASN A 26 4.877 -9.516 0.273 1.00 0.00 C ATOM 362 OD1 ASN A 26 5.790 -10.339 0.378 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.187 -9.117 1.300 1.00 0.00 N ATOM 0 H ASN A 26 4.005 -6.543 -0.228 1.00 0.00 H new ATOM 0 HA ASN A 26 6.343 -7.857 -1.290 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.429 -8.706 -1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.651 -9.700 -1.845 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.394 -9.486 2.228 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.438 -8.435 1.178 1.00 0.00 H new ATOM 370 N LYS A 27 3.929 -6.906 -3.308 1.00 0.00 N ATOM 371 CA LYS A 27 3.586 -6.726 -4.718 1.00 0.00 C ATOM 372 C LYS A 27 4.180 -5.447 -5.287 1.00 0.00 C ATOM 373 O LYS A 27 4.838 -5.469 -6.326 1.00 0.00 O ATOM 374 CB LYS A 27 2.070 -6.717 -4.901 1.00 0.00 C ATOM 375 CG LYS A 27 1.347 -7.961 -4.396 1.00 0.00 C ATOM 376 CD LYS A 27 1.769 -9.216 -5.137 1.00 0.00 C ATOM 377 CE LYS A 27 0.960 -10.419 -4.673 1.00 0.00 C ATOM 378 NZ LYS A 27 1.341 -11.650 -5.386 1.00 0.00 N ATOM 0 H LYS A 27 3.193 -6.632 -2.657 1.00 0.00 H new ATOM 0 HA LYS A 27 4.013 -7.567 -5.264 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.663 -5.846 -4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.849 -6.593 -5.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.546 -8.087 -3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.271 -7.822 -4.505 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.633 -9.073 -6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.830 -9.401 -4.972 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.104 -10.561 -3.602 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.101 -10.224 -4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.766 -12.444 -5.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.179 -11.525 -6.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.347 -11.852 -5.217 1.00 0.00 H new ATOM 392 N GLU A 28 3.969 -4.338 -4.601 1.00 0.00 N ATOM 393 CA GLU A 28 4.483 -3.056 -5.076 1.00 0.00 C ATOM 394 C GLU A 28 5.961 -2.891 -4.733 1.00 0.00 C ATOM 395 O GLU A 28 6.639 -2.035 -5.305 1.00 0.00 O ATOM 396 CB GLU A 28 3.665 -1.884 -4.530 1.00 0.00 C ATOM 397 CG GLU A 28 2.220 -1.818 -5.025 1.00 0.00 C ATOM 398 CD GLU A 28 2.099 -1.586 -6.528 1.00 0.00 C ATOM 399 OE1 GLU A 28 1.374 -2.338 -7.208 1.00 0.00 O ATOM 400 OE2 GLU A 28 2.720 -0.624 -7.057 1.00 0.00 O ATOM 0 H GLU A 28 3.452 -4.293 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 28 4.385 -3.052 -6.162 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.658 -1.941 -3.442 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.167 -0.954 -4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.714 -2.748 -4.768 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.701 -1.017 -4.499 1.00 0.00 H new ATOM 407 N HIS A 29 6.443 -3.719 -3.785 1.00 0.00 N ATOM 408 CA HIS A 29 7.863 -3.748 -3.362 1.00 0.00 C ATOM 409 C HIS A 29 8.240 -2.419 -2.645 1.00 0.00 C ATOM 410 O HIS A 29 9.395 -1.973 -2.640 1.00 0.00 O ATOM 411 CB HIS A 29 8.758 -4.056 -4.611 1.00 0.00 C ATOM 412 CG HIS A 29 10.230 -4.253 -4.355 1.00 0.00 C ATOM 413 ND1 HIS A 29 10.774 -5.388 -3.802 1.00 0.00 N ATOM 414 CD2 HIS A 29 11.270 -3.427 -4.612 1.00 0.00 C ATOM 415 CE1 HIS A 29 12.102 -5.225 -3.738 1.00 0.00 C ATOM 416 NE2 HIS A 29 12.455 -4.043 -4.219 1.00 0.00 N ATOM 0 H HIS A 29 5.858 -4.390 -3.287 1.00 0.00 H new ATOM 0 HA HIS A 29 8.033 -4.541 -2.634 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.373 -4.955 -5.093 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.642 -3.239 -5.323 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.193 -2.444 -5.053 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.792 -5.959 -3.347 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.399 -3.663 -4.287 1.00 0.00 H new ATOM 424 N LEU A 30 7.269 -1.840 -1.980 1.00 0.00 N ATOM 425 CA LEU A 30 7.448 -0.566 -1.311 1.00 0.00 C ATOM 426 C LEU A 30 7.560 -0.725 0.207 1.00 0.00 C ATOM 427 O LEU A 30 7.655 -1.847 0.721 1.00 0.00 O ATOM 428 CB LEU A 30 6.310 0.385 -1.684 1.00 0.00 C ATOM 429 CG LEU A 30 6.195 0.713 -3.174 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.054 1.669 -3.427 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.500 1.279 -3.707 1.00 0.00 C ATOM 0 H LEU A 30 6.333 -2.235 -1.885 1.00 0.00 H new ATOM 0 HA LEU A 30 8.391 -0.138 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.369 -0.053 -1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.441 1.316 -1.133 1.00 0.00 H new ATOM 0 HG LEU A 30 5.986 -0.214 -3.708 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.992 1.887 -4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.120 1.217 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.225 2.594 -2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.393 1.504 -4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.749 2.192 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.297 0.548 -3.570 1.00 0.00 H new ATOM 443 N ARG A 31 7.552 0.402 0.908 1.00 0.00 N ATOM 444 CA ARG A 31 7.729 0.442 2.347 1.00 0.00 C ATOM 445 C ARG A 31 6.517 -0.093 3.110 1.00 0.00 C ATOM 446 O ARG A 31 6.646 -1.010 3.918 1.00 0.00 O ATOM 447 CB ARG A 31 8.077 1.870 2.806 1.00 0.00 C ATOM 448 CG ARG A 31 8.103 2.061 4.313 1.00 0.00 C ATOM 449 CD ARG A 31 8.489 3.477 4.691 1.00 0.00 C ATOM 450 NE ARG A 31 8.459 3.681 6.143 1.00 0.00 N ATOM 451 CZ ARG A 31 9.218 4.555 6.822 1.00 0.00 C ATOM 452 NH1 ARG A 31 10.228 5.186 6.224 1.00 0.00 N ATOM 453 NH2 ARG A 31 9.012 4.743 8.119 1.00 0.00 N ATOM 0 H ARG A 31 7.421 1.321 0.486 1.00 0.00 H new ATOM 0 HA ARG A 31 8.561 -0.222 2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.053 2.140 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.352 2.562 2.378 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.122 1.828 4.726 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.810 1.360 4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.488 3.694 4.314 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.808 4.180 4.211 1.00 0.00 H new ATOM 0 HE ARG A 31 7.807 3.111 6.682 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.431 5.007 5.241 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.798 5.848 6.750 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.277 4.223 8.599 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.588 5.407 8.636 1.00 0.00 H new ATOM 467 N SER A 32 5.357 0.493 2.889 1.00 0.00 N ATOM 468 CA SER A 32 4.139 0.105 3.607 1.00 0.00 C ATOM 469 C SER A 32 2.918 0.496 2.789 1.00 0.00 C ATOM 470 O SER A 32 3.064 1.064 1.711 1.00 0.00 O ATOM 471 CB SER A 32 4.093 0.804 4.979 1.00 0.00 C ATOM 472 OG SER A 32 5.256 0.507 5.740 1.00 0.00 O ATOM 0 H SER A 32 5.223 1.246 2.214 1.00 0.00 H new ATOM 0 HA SER A 32 4.141 -0.974 3.759 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.010 1.882 4.840 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.205 0.484 5.525 1.00 0.00 H new ATOM 0 HG SER A 32 5.205 0.963 6.606 1.00 0.00 H new ATOM 478 N GLY A 33 1.736 0.195 3.289 1.00 0.00 N ATOM 479 CA GLY A 33 0.522 0.547 2.593 1.00 0.00 C ATOM 480 C GLY A 33 -0.521 1.058 3.537 1.00 0.00 C ATOM 481 O GLY A 33 -0.696 0.500 4.623 1.00 0.00 O ATOM 0 H GLY A 33 1.594 -0.292 4.174 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.739 1.307 1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.139 -0.325 2.063 1.00 0.00 H new ATOM 485 N ARG A 34 -1.179 2.130 3.165 1.00 0.00 N ATOM 486 CA ARG A 34 -2.214 2.713 3.986 1.00 0.00 C ATOM 487 C ARG A 34 -3.478 2.846 3.164 1.00 0.00 C ATOM 488 O ARG A 34 -3.428 3.227 1.978 1.00 0.00 O ATOM 489 CB ARG A 34 -1.797 4.085 4.516 1.00 0.00 C ATOM 490 CG ARG A 34 -0.484 4.103 5.282 1.00 0.00 C ATOM 491 CD ARG A 34 -0.227 5.467 5.885 1.00 0.00 C ATOM 492 NE ARG A 34 -0.271 6.543 4.885 1.00 0.00 N ATOM 493 CZ ARG A 34 -0.808 7.753 5.089 1.00 0.00 C ATOM 494 NH1 ARG A 34 -1.301 8.086 6.278 1.00 0.00 N ATOM 495 NH2 ARG A 34 -0.852 8.627 4.103 1.00 0.00 N ATOM 0 H ARG A 34 -1.013 2.622 2.287 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.387 2.062 4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.720 4.775 3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.586 4.462 5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.509 3.351 6.071 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.335 3.837 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.969 5.664 6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.748 5.467 6.371 1.00 0.00 H new ATOM 0 HE ARG A 34 0.137 6.355 3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.273 7.417 7.047 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.707 9.011 6.421 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.477 8.381 3.187 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.261 9.549 4.257 1.00 0.00 H new ATOM 509 N CYS A 35 -4.588 2.558 3.768 1.00 0.00 N ATOM 510 CA CYS A 35 -5.849 2.586 3.084 1.00 0.00 C ATOM 511 C CYS A 35 -6.512 3.941 3.263 1.00 0.00 C ATOM 512 O CYS A 35 -6.489 4.516 4.354 1.00 0.00 O ATOM 513 CB CYS A 35 -6.749 1.497 3.643 1.00 0.00 C ATOM 514 SG CYS A 35 -5.948 -0.138 3.756 1.00 0.00 S ATOM 0 H CYS A 35 -4.649 2.296 4.752 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.683 2.414 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.089 1.794 4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.636 1.414 3.014 1.00 0.00 H new ATOM 519 N ARG A 36 -7.051 4.461 2.195 1.00 0.00 N ATOM 520 CA ARG A 36 -7.771 5.719 2.211 1.00 0.00 C ATOM 521 C ARG A 36 -9.243 5.518 2.549 1.00 0.00 C ATOM 522 O ARG A 36 -9.729 4.383 2.578 1.00 0.00 O ATOM 523 CB ARG A 36 -7.655 6.371 0.853 1.00 0.00 C ATOM 524 CG ARG A 36 -6.534 7.374 0.713 1.00 0.00 C ATOM 525 CD ARG A 36 -6.886 8.644 1.435 1.00 0.00 C ATOM 526 NE ARG A 36 -8.188 9.148 0.973 1.00 0.00 N ATOM 527 CZ ARG A 36 -9.055 9.810 1.718 1.00 0.00 C ATOM 528 NH1 ARG A 36 -8.751 10.117 2.976 1.00 0.00 N ATOM 529 NH2 ARG A 36 -10.228 10.157 1.205 1.00 0.00 N ATOM 0 H ARG A 36 -7.006 4.023 1.275 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.332 6.354 2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.518 5.591 0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.597 6.870 0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.611 6.959 1.119 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.352 7.584 -0.341 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.919 8.463 2.509 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.115 9.395 1.262 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.442 8.973 0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.849 9.841 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.420 10.628 3.552 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.456 9.913 0.241 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.902 10.668 1.774 1.00 0.00 H new ATOM 543 N ASP A 37 -9.958 6.631 2.761 1.00 0.00 N ATOM 544 CA ASP A 37 -11.417 6.616 3.060 1.00 0.00 C ATOM 545 C ASP A 37 -12.176 6.115 1.857 1.00 0.00 C ATOM 546 O ASP A 37 -13.247 5.527 1.970 1.00 0.00 O ATOM 547 CB ASP A 37 -11.963 8.013 3.451 1.00 0.00 C ATOM 548 CG ASP A 37 -11.490 8.537 4.794 1.00 0.00 C ATOM 549 OD1 ASP A 37 -10.610 9.410 4.836 1.00 0.00 O ATOM 550 OD2 ASP A 37 -12.015 8.098 5.843 1.00 0.00 O ATOM 0 H ASP A 37 -9.555 7.567 2.733 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.559 5.953 3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.676 8.727 2.679 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -13.052 7.971 3.458 1.00 0.00 H new ATOM 555 N ASP A 38 -11.586 6.339 0.703 1.00 0.00 N ATOM 556 CA ASP A 38 -12.104 5.880 -0.587 1.00 0.00 C ATOM 557 C ASP A 38 -11.733 4.411 -0.836 1.00 0.00 C ATOM 558 O ASP A 38 -11.938 3.867 -1.936 1.00 0.00 O ATOM 559 CB ASP A 38 -11.588 6.781 -1.718 1.00 0.00 C ATOM 560 CG ASP A 38 -10.091 6.950 -1.694 1.00 0.00 C ATOM 561 OD1 ASP A 38 -9.603 7.951 -1.109 1.00 0.00 O ATOM 562 OD2 ASP A 38 -9.376 6.092 -2.225 1.00 0.00 O ATOM 0 H ASP A 38 -10.711 6.857 0.624 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.192 5.946 -0.566 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -11.886 6.358 -2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.061 7.760 -1.641 1.00 0.00 H new ATOM 567 N PHE A 39 -11.176 3.786 0.205 1.00 0.00 N ATOM 568 CA PHE A 39 -10.835 2.358 0.270 1.00 0.00 C ATOM 569 C PHE A 39 -9.669 1.948 -0.611 1.00 0.00 C ATOM 570 O PHE A 39 -9.319 0.774 -0.648 1.00 0.00 O ATOM 571 CB PHE A 39 -12.052 1.455 0.002 1.00 0.00 C ATOM 572 CG PHE A 39 -13.157 1.571 1.013 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.110 0.852 2.194 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.252 2.387 0.775 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.128 0.946 3.118 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.274 2.486 1.695 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.212 1.764 2.869 1.00 0.00 C ATOM 0 H PHE A 39 -10.939 4.281 1.065 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.507 2.210 1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.453 1.693 -0.983 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.717 0.418 -0.032 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.265 0.209 2.394 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.305 2.953 -0.143 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -14.078 0.380 4.036 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -16.121 3.127 1.497 1.00 0.00 H new ATOM 0 HZ PHE A 39 -16.010 1.839 3.592 1.00 0.00 H new ATOM 587 N ARG A 40 -9.059 2.880 -1.292 1.00 0.00 N ATOM 588 CA ARG A 40 -7.966 2.544 -2.167 1.00 0.00 C ATOM 589 C ARG A 40 -6.646 2.583 -1.387 1.00 0.00 C ATOM 590 O ARG A 40 -6.519 3.316 -0.390 1.00 0.00 O ATOM 591 CB ARG A 40 -7.945 3.494 -3.361 1.00 0.00 C ATOM 592 CG ARG A 40 -6.973 3.126 -4.473 1.00 0.00 C ATOM 593 CD ARG A 40 -7.292 1.782 -5.120 1.00 0.00 C ATOM 594 NE ARG A 40 -8.647 1.733 -5.655 1.00 0.00 N ATOM 595 CZ ARG A 40 -9.079 0.881 -6.590 1.00 0.00 C ATOM 596 NH1 ARG A 40 -8.221 0.097 -7.253 1.00 0.00 N ATOM 597 NH2 ARG A 40 -10.373 0.837 -6.881 1.00 0.00 N ATOM 0 H ARG A 40 -9.297 3.871 -1.260 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.098 1.532 -2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.949 3.544 -3.782 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.699 4.494 -3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.991 3.904 -5.236 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.961 3.098 -4.069 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.580 1.589 -5.922 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.165 0.988 -4.384 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.321 2.404 -5.286 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.223 0.145 -7.047 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.565 -0.549 -7.964 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.027 1.449 -6.393 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.714 0.191 -7.593 1.00 0.00 H new ATOM 611 N CYS A 41 -5.700 1.784 -1.817 1.00 0.00 N ATOM 612 CA CYS A 41 -4.417 1.670 -1.167 1.00 0.00 C ATOM 613 C CYS A 41 -3.374 2.603 -1.717 1.00 0.00 C ATOM 614 O CYS A 41 -3.049 2.576 -2.916 1.00 0.00 O ATOM 615 CB CYS A 41 -3.904 0.248 -1.239 1.00 0.00 C ATOM 616 SG CYS A 41 -4.746 -0.870 -0.118 1.00 0.00 S ATOM 0 H CYS A 41 -5.801 1.187 -2.638 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.589 1.958 -0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.016 -0.120 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.838 0.242 -1.013 1.00 0.00 H new ATOM 621 N TRP A 42 -2.855 3.412 -0.841 1.00 0.00 N ATOM 622 CA TRP A 42 -1.751 4.264 -1.131 1.00 0.00 C ATOM 623 C TRP A 42 -0.553 3.711 -0.400 1.00 0.00 C ATOM 624 O TRP A 42 -0.561 3.579 0.831 1.00 0.00 O ATOM 625 CB TRP A 42 -2.027 5.708 -0.718 1.00 0.00 C ATOM 626 CG TRP A 42 -2.316 6.639 -1.865 1.00 0.00 C ATOM 627 CD1 TRP A 42 -1.401 7.308 -2.625 1.00 0.00 C ATOM 628 CD2 TRP A 42 -3.598 7.022 -2.368 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.037 8.076 -3.571 1.00 0.00 N ATOM 630 CE2 TRP A 42 -3.381 7.923 -3.433 1.00 0.00 C ATOM 631 CE3 TRP A 42 -4.903 6.692 -2.030 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -4.424 8.492 -4.148 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -5.942 7.259 -2.743 1.00 0.00 C ATOM 634 CH2 TRP A 42 -5.693 8.152 -3.790 1.00 0.00 C ATOM 0 H TRP A 42 -3.199 3.496 0.116 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.570 4.285 -2.206 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.875 5.721 -0.033 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.166 6.086 -0.167 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.330 7.243 -2.501 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.576 8.665 -4.264 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.103 6.003 -1.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.237 9.180 -4.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -6.961 7.009 -2.488 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -6.526 8.582 -4.327 1.00 0.00 H new ATOM 645 N CYS A 43 0.429 3.352 -1.137 1.00 0.00 N ATOM 646 CA CYS A 43 1.593 2.732 -0.613 1.00 0.00 C ATOM 647 C CYS A 43 2.651 3.761 -0.310 1.00 0.00 C ATOM 648 O CYS A 43 3.078 4.520 -1.196 1.00 0.00 O ATOM 649 CB CYS A 43 2.125 1.723 -1.608 1.00 0.00 C ATOM 650 SG CYS A 43 0.904 0.490 -2.165 1.00 0.00 S ATOM 0 H CYS A 43 0.450 3.483 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 43 1.331 2.223 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.506 2.257 -2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.970 1.201 -1.159 1.00 0.00 H new ATOM 655 N THR A 44 3.064 3.789 0.922 1.00 0.00 N ATOM 656 CA THR A 44 4.073 4.677 1.378 1.00 0.00 C ATOM 657 C THR A 44 5.418 4.076 0.966 1.00 0.00 C ATOM 658 O THR A 44 5.656 2.878 1.180 1.00 0.00 O ATOM 659 CB THR A 44 4.016 4.770 2.917 1.00 0.00 C ATOM 660 OG1 THR A 44 2.653 4.963 3.356 1.00 0.00 O ATOM 661 CG2 THR A 44 4.884 5.916 3.431 1.00 0.00 C ATOM 0 H THR A 44 2.695 3.177 1.650 1.00 0.00 H new ATOM 0 HA THR A 44 3.936 5.672 0.955 1.00 0.00 H new ATOM 0 HB THR A 44 4.400 3.834 3.323 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.204 5.597 2.759 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.825 5.958 4.519 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.919 5.752 3.130 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.529 6.858 3.012 1.00 0.00 H new ATOM 669 N LYS A 45 6.258 4.859 0.362 1.00 0.00 N ATOM 670 CA LYS A 45 7.542 4.386 -0.081 1.00 0.00 C ATOM 671 C LYS A 45 8.616 5.345 0.364 1.00 0.00 C ATOM 672 O LYS A 45 8.340 6.519 0.649 1.00 0.00 O ATOM 673 CB LYS A 45 7.574 4.255 -1.609 1.00 0.00 C ATOM 674 CG LYS A 45 7.445 5.579 -2.351 1.00 0.00 C ATOM 675 CD LYS A 45 7.450 5.413 -3.863 1.00 0.00 C ATOM 676 CE LYS A 45 8.746 4.797 -4.391 1.00 0.00 C ATOM 677 NZ LYS A 45 9.954 5.612 -4.093 1.00 0.00 N ATOM 0 H LYS A 45 6.078 5.842 0.161 1.00 0.00 H new ATOM 0 HA LYS A 45 7.720 3.404 0.357 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.508 3.776 -1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.766 3.595 -1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.521 6.071 -2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.266 6.234 -2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.609 4.785 -4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.300 6.386 -4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.871 3.805 -3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.663 4.665 -5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.598 5.589 -4.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.671 6.595 -3.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.438 5.223 -3.259 1.00 0.00 H new ATOM 691 N ASN A 46 9.817 4.867 0.428 1.00 0.00 N ATOM 692 CA ASN A 46 10.931 5.704 0.768 1.00 0.00 C ATOM 693 C ASN A 46 11.454 6.309 -0.509 1.00 0.00 C ATOM 694 O ASN A 46 11.283 5.724 -1.598 1.00 0.00 O ATOM 695 CB ASN A 46 12.059 4.928 1.478 1.00 0.00 C ATOM 696 CG ASN A 46 11.609 4.181 2.720 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.470 4.761 3.796 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.440 2.881 2.602 1.00 0.00 N ATOM 0 H ASN A 46 10.057 3.892 0.248 1.00 0.00 H new ATOM 0 HA ASN A 46 10.594 6.470 1.466 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.494 4.216 0.776 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.849 5.627 1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.186 2.324 3.418 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.563 2.431 1.695 1.00 0.00 H new ATOM 705 N CYS A 47 12.028 7.463 -0.412 1.00 0.00 N ATOM 706 CA CYS A 47 12.581 8.137 -1.555 1.00 0.00 C ATOM 707 C CYS A 47 13.853 8.826 -1.132 1.00 0.00 C ATOM 708 O CYS A 47 13.876 10.067 -1.016 1.00 0.00 O ATOM 709 CB CYS A 47 11.582 9.152 -2.131 1.00 0.00 C ATOM 710 SG CYS A 47 10.039 8.428 -2.762 1.00 0.00 S ATOM 711 OXT CYS A 47 14.841 8.112 -0.835 1.00 0.00 O ATOM 0 H CYS A 47 12.130 7.973 0.465 1.00 0.00 H new ATOM 0 HA CYS A 47 12.795 7.411 -2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.336 9.878 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.067 9.700 -2.939 1.00 0.00 H new