USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 3 ASN : amide:sc= -0.45 X(o=-0.45,f=-0.76) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0398 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0497 K(o=-0.05,f=-1.8!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00833) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N GLU A 2 6.873 -2.766 -4.046 1.00 0.00 N ATOM 14 CA GLU A 2 6.419 -3.104 -5.370 1.00 0.00 C ATOM 15 C GLU A 2 7.279 -4.225 -5.855 1.00 0.00 C ATOM 16 O GLU A 2 8.155 -4.710 -5.140 1.00 0.00 O ATOM 17 CB GLU A 2 6.542 -1.946 -6.373 1.00 0.00 C ATOM 18 CG GLU A 2 5.546 -0.825 -6.087 1.00 0.00 C ATOM 19 CD GLU A 2 5.856 0.345 -7.012 1.00 0.00 C ATOM 20 OE1 GLU A 2 6.965 0.350 -7.612 1.00 0.00 O ATOM 21 OE2 GLU A 2 4.988 1.249 -7.131 1.00 0.00 O ATOM 0 HA GLU A 2 5.362 -3.363 -5.307 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.555 -1.546 -6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.381 -2.324 -7.383 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.526 -1.175 -6.247 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.616 -0.513 -5.045 1.00 0.00 H new ATOM 28 N ASN A 3 7.035 -4.665 -7.102 1.00 0.00 N ATOM 29 CA ASN A 3 7.820 -5.741 -7.655 1.00 0.00 C ATOM 30 C ASN A 3 9.153 -5.148 -8.057 1.00 0.00 C ATOM 31 O ASN A 3 9.267 -3.945 -8.282 1.00 0.00 O ATOM 32 CB ASN A 3 7.178 -6.399 -8.905 1.00 0.00 C ATOM 33 CG ASN A 3 6.315 -5.419 -9.700 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.726 -4.299 -9.980 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.079 -5.859 -10.069 1.00 0.00 N ATOM 0 H ASN A 3 6.314 -4.292 -7.720 1.00 0.00 H new ATOM 0 HA ASN A 3 7.905 -6.524 -6.901 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.964 -6.792 -9.550 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.568 -7.246 -8.593 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.457 -5.248 -10.599 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.776 -6.799 -9.815 1.00 0.00 H new ATOM 42 N THR A 4 10.196 -6.005 -8.152 1.00 0.00 N ATOM 43 CA THR A 4 11.510 -5.510 -8.519 1.00 0.00 C ATOM 44 C THR A 4 11.741 -5.839 -9.974 1.00 0.00 C ATOM 45 O THR A 4 12.767 -5.474 -10.546 1.00 0.00 O ATOM 46 CB THR A 4 12.630 -6.137 -7.718 1.00 0.00 C ATOM 47 OG1 THR A 4 12.599 -7.558 -7.858 1.00 0.00 O ATOM 48 CG2 THR A 4 12.458 -5.745 -6.245 1.00 0.00 C ATOM 0 H THR A 4 10.142 -7.009 -7.982 1.00 0.00 H new ATOM 0 HA THR A 4 11.523 -4.439 -8.319 1.00 0.00 H new ATOM 0 HB THR A 4 13.592 -5.779 -8.084 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.329 -7.954 -7.337 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.259 -6.190 -5.654 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.497 -4.660 -6.150 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.496 -6.106 -5.882 1.00 0.00 H new ATOM 56 N ILE A 5 10.777 -6.541 -10.602 1.00 0.00 N ATOM 57 CA ILE A 5 10.933 -6.890 -11.997 1.00 0.00 C ATOM 58 C ILE A 5 9.637 -6.577 -12.682 1.00 0.00 C ATOM 59 O ILE A 5 8.606 -6.396 -12.036 1.00 0.00 O ATOM 60 CB ILE A 5 11.245 -8.350 -12.221 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.160 -9.237 -11.578 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.642 -8.627 -11.642 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.326 -10.712 -11.936 1.00 0.00 C ATOM 0 H ILE A 5 9.912 -6.862 -10.167 1.00 0.00 H new ATOM 0 HA ILE A 5 11.775 -6.322 -12.392 1.00 0.00 H new ATOM 0 HB ILE A 5 11.247 -8.589 -13.284 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.196 -9.123 -10.495 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.177 -8.896 -11.902 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.895 -9.677 -11.790 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.377 -8.002 -12.149 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.646 -8.399 -10.576 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.537 -11.293 -11.458 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.262 -10.833 -13.017 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.297 -11.064 -11.588 1.00 0.00 H new ATOM 75 N SER A 6 9.672 -6.505 -14.033 1.00 0.00 N ATOM 76 CA SER A 6 8.470 -6.206 -14.778 1.00 0.00 C ATOM 77 C SER A 6 8.050 -7.477 -15.461 1.00 0.00 C ATOM 78 O SER A 6 8.689 -8.518 -15.311 1.00 0.00 O ATOM 79 CB SER A 6 8.672 -5.126 -15.857 1.00 0.00 C ATOM 80 OG SER A 6 7.417 -4.565 -16.230 1.00 0.00 O ATOM 0 H SER A 6 10.507 -6.649 -14.600 1.00 0.00 H new ATOM 0 HA SER A 6 7.725 -5.823 -14.081 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.331 -4.344 -15.480 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.159 -5.560 -16.730 1.00 0.00 H new ATOM 0 HG SER A 6 7.556 -3.878 -16.915 1.00 0.00 H new ATOM 86 N GLY A 7 6.943 -7.410 -16.244 1.00 0.00 N ATOM 87 CA GLY A 7 6.468 -8.591 -16.933 1.00 0.00 C ATOM 88 C GLY A 7 5.897 -9.502 -15.892 1.00 0.00 C ATOM 89 O GLY A 7 5.990 -10.723 -15.998 1.00 0.00 O ATOM 0 H GLY A 7 6.391 -6.567 -16.398 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.712 -8.328 -17.673 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.282 -9.079 -17.469 1.00 0.00 H new ATOM 93 N CYS A 8 5.284 -8.908 -14.849 1.00 0.00 N ATOM 94 CA CYS A 8 4.712 -9.707 -13.792 1.00 0.00 C ATOM 95 C CYS A 8 3.388 -10.217 -14.274 1.00 0.00 C ATOM 96 O CYS A 8 2.696 -9.561 -15.049 1.00 0.00 O ATOM 97 CB CYS A 8 4.474 -8.919 -12.493 1.00 0.00 C ATOM 98 SG CYS A 8 6.035 -8.533 -11.662 1.00 0.00 S ATOM 0 H CYS A 8 5.182 -7.900 -14.733 1.00 0.00 H new ATOM 0 HA CYS A 8 5.418 -10.505 -13.562 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.941 -7.995 -12.718 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.838 -9.499 -11.825 1.00 0.00 H new ATOM 103 N SER A 9 3.011 -11.424 -13.805 1.00 0.00 N ATOM 104 CA SER A 9 1.752 -12.002 -14.204 1.00 0.00 C ATOM 105 C SER A 9 1.177 -12.658 -12.982 1.00 0.00 C ATOM 106 O SER A 9 1.891 -12.950 -12.029 1.00 0.00 O ATOM 107 CB SER A 9 1.885 -13.072 -15.305 1.00 0.00 C ATOM 108 OG SER A 9 2.419 -12.491 -16.487 1.00 0.00 O ATOM 0 H SER A 9 3.562 -11.993 -13.162 1.00 0.00 H new ATOM 0 HA SER A 9 1.126 -11.209 -14.613 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.532 -13.879 -14.962 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.910 -13.512 -15.515 1.00 0.00 H new ATOM 0 HG SER A 9 2.502 -13.178 -17.181 1.00 0.00 H new ATOM 114 N ARG A 10 -0.150 -12.910 -12.994 1.00 0.00 N ATOM 115 CA ARG A 10 -0.782 -13.539 -11.849 1.00 0.00 C ATOM 116 C ARG A 10 -0.299 -14.971 -11.790 1.00 0.00 C ATOM 117 O ARG A 10 -0.329 -15.606 -10.735 1.00 0.00 O ATOM 118 CB ARG A 10 -2.324 -13.557 -11.933 1.00 0.00 C ATOM 119 CG ARG A 10 -2.847 -14.452 -13.062 1.00 0.00 C ATOM 120 CD ARG A 10 -4.377 -14.456 -13.145 1.00 0.00 C ATOM 121 NE ARG A 10 -4.914 -15.102 -11.913 1.00 0.00 N ATOM 122 CZ ARG A 10 -6.262 -15.152 -11.697 1.00 0.00 C ATOM 123 NH1 ARG A 10 -7.120 -14.616 -12.613 1.00 0.00 N ATOM 124 NH2 ARG A 10 -6.749 -15.740 -10.568 1.00 0.00 N ATOM 0 H ARG A 10 -0.777 -12.689 -13.768 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.514 -12.961 -10.964 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.731 -13.903 -10.983 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.687 -12.540 -12.084 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.435 -14.111 -14.012 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.492 -15.471 -12.908 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.755 -13.437 -13.234 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.707 -14.997 -14.032 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.274 -15.507 -11.230 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.755 -14.178 -13.459 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.127 -14.653 -12.452 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.107 -16.142 -9.885 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.755 -15.778 -10.406 1.00 0.00 H new ATOM 138 N ALA A 11 0.167 -15.502 -12.940 1.00 0.00 N ATOM 139 CA ALA A 11 0.646 -16.870 -12.971 1.00 0.00 C ATOM 140 C ALA A 11 2.037 -16.878 -12.375 1.00 0.00 C ATOM 141 O ALA A 11 2.609 -17.935 -12.125 1.00 0.00 O ATOM 142 CB ALA A 11 0.736 -17.452 -14.392 1.00 0.00 C ATOM 0 H ALA A 11 0.215 -15.007 -13.830 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.063 -17.483 -12.414 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.101 -18.478 -14.343 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.252 -17.440 -14.853 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.422 -16.851 -14.989 1.00 0.00 H new ATOM 148 N ASP A 12 2.602 -15.676 -12.135 1.00 0.00 N ATOM 149 CA ASP A 12 3.931 -15.598 -11.569 1.00 0.00 C ATOM 150 C ASP A 12 3.795 -15.800 -10.073 1.00 0.00 C ATOM 151 O ASP A 12 4.775 -16.044 -9.376 1.00 0.00 O ATOM 152 CB ASP A 12 4.615 -14.234 -11.810 1.00 0.00 C ATOM 153 CG ASP A 12 6.114 -14.372 -11.998 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.539 -15.356 -12.656 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.854 -13.493 -11.491 1.00 0.00 O ATOM 0 H ASP A 12 2.158 -14.777 -12.324 1.00 0.00 H new ATOM 0 HA ASP A 12 4.548 -16.357 -12.049 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.181 -13.762 -12.692 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.415 -13.575 -10.965 1.00 0.00 H new ATOM 160 N CYS A 13 2.547 -15.698 -9.562 1.00 0.00 N ATOM 161 CA CYS A 13 2.319 -15.876 -8.134 1.00 0.00 C ATOM 162 C CYS A 13 2.281 -17.355 -7.869 1.00 0.00 C ATOM 163 O CYS A 13 2.367 -17.797 -6.726 1.00 0.00 O ATOM 164 CB CYS A 13 0.977 -15.273 -7.656 1.00 0.00 C ATOM 165 SG CYS A 13 0.909 -15.099 -5.832 1.00 0.00 S ATOM 0 H CYS A 13 1.711 -15.498 -10.111 1.00 0.00 H new ATOM 0 HA CYS A 13 3.118 -15.364 -7.597 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.834 -14.296 -8.118 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.156 -15.907 -7.990 1.00 0.00 H new ATOM 170 N LEU A 14 2.147 -18.153 -8.942 1.00 0.00 N ATOM 171 CA LEU A 14 2.090 -19.584 -8.781 1.00 0.00 C ATOM 172 C LEU A 14 3.511 -20.096 -8.759 1.00 0.00 C ATOM 173 O LEU A 14 3.751 -21.283 -8.545 1.00 0.00 O ATOM 174 CB LEU A 14 1.342 -20.284 -9.922 1.00 0.00 C ATOM 175 CG LEU A 14 -0.153 -19.930 -9.938 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.786 -20.241 -11.298 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.906 -20.634 -8.797 1.00 0.00 C ATOM 0 H LEU A 14 2.079 -17.824 -9.905 1.00 0.00 H new ATOM 0 HA LEU A 14 1.550 -19.800 -7.859 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.791 -20.003 -10.875 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.457 -21.363 -9.822 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.238 -18.856 -9.775 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.844 -19.979 -11.275 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.285 -19.662 -12.074 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.680 -21.304 -11.514 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.961 -20.363 -8.836 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.804 -21.714 -8.906 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.487 -20.325 -7.839 1.00 0.00 H new ATOM 189 N LEU A 15 4.487 -19.189 -8.985 1.00 0.00 N ATOM 190 CA LEU A 15 5.869 -19.596 -8.975 1.00 0.00 C ATOM 191 C LEU A 15 6.455 -19.101 -7.684 1.00 0.00 C ATOM 192 O LEU A 15 6.214 -17.971 -7.274 1.00 0.00 O ATOM 193 CB LEU A 15 6.690 -19.006 -10.134 1.00 0.00 C ATOM 194 CG LEU A 15 6.140 -19.409 -11.511 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.951 -18.767 -12.647 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.081 -20.940 -11.663 1.00 0.00 C ATOM 0 H LEU A 15 4.328 -18.199 -9.170 1.00 0.00 H new ATOM 0 HA LEU A 15 5.907 -20.680 -9.083 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.697 -17.919 -10.053 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.724 -19.339 -10.048 1.00 0.00 H new ATOM 0 HG LEU A 15 5.120 -19.031 -11.581 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.536 -19.072 -13.608 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.903 -17.682 -12.560 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.990 -19.091 -12.581 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.688 -21.193 -12.648 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.083 -21.355 -11.555 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.430 -21.357 -10.894 1.00 0.00 H new ATOM 208 N THR A 16 7.257 -19.958 -7.015 1.00 0.00 N ATOM 209 CA THR A 16 7.847 -19.567 -5.760 1.00 0.00 C ATOM 210 C THR A 16 9.259 -19.118 -6.033 1.00 0.00 C ATOM 211 O THR A 16 9.964 -18.676 -5.128 1.00 0.00 O ATOM 212 CB THR A 16 7.906 -20.692 -4.758 1.00 0.00 C ATOM 213 OG1 THR A 16 8.689 -21.770 -5.275 1.00 0.00 O ATOM 214 CG2 THR A 16 6.478 -21.169 -4.473 1.00 0.00 C ATOM 0 H THR A 16 7.494 -20.899 -7.331 1.00 0.00 H new ATOM 0 HA THR A 16 7.226 -18.778 -5.335 1.00 0.00 H new ATOM 0 HB THR A 16 8.370 -20.342 -3.836 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.723 -22.495 -4.616 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.504 -21.984 -3.749 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.892 -20.343 -4.069 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.020 -21.520 -5.398 1.00 0.00 H new ATOM 222 N HIS A 17 9.699 -19.221 -7.301 1.00 0.00 N ATOM 223 CA HIS A 17 11.048 -18.817 -7.634 1.00 0.00 C ATOM 224 C HIS A 17 10.961 -17.531 -8.411 1.00 0.00 C ATOM 225 O HIS A 17 11.965 -17.030 -8.913 1.00 0.00 O ATOM 226 CB HIS A 17 11.794 -19.845 -8.499 1.00 0.00 C ATOM 227 CG HIS A 17 12.008 -21.162 -7.806 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.244 -21.459 -7.236 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.140 -22.199 -7.616 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.082 -22.666 -6.720 1.00 0.00 C ATOM 231 NE2 HIS A 17 11.839 -23.151 -6.924 1.00 0.00 N ATOM 0 H HIS A 17 9.146 -19.573 -8.082 1.00 0.00 H new ATOM 0 HA HIS A 17 11.602 -18.714 -6.701 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.232 -20.013 -9.418 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.761 -19.433 -8.788 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.113 -22.256 -7.944 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.857 -23.203 -6.194 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.486 -24.058 -6.619 1.00 0.00 H new ATOM 239 N ARG A 18 9.738 -16.966 -8.524 1.00 0.00 N ATOM 240 CA ARG A 18 9.581 -15.732 -9.261 1.00 0.00 C ATOM 241 C ARG A 18 8.713 -14.808 -8.434 1.00 0.00 C ATOM 242 O ARG A 18 8.563 -13.630 -8.756 1.00 0.00 O ATOM 243 CB ARG A 18 8.899 -15.926 -10.620 1.00 0.00 C ATOM 244 CG ARG A 18 9.849 -16.493 -11.680 1.00 0.00 C ATOM 245 CD ARG A 18 10.657 -15.400 -12.390 1.00 0.00 C ATOM 246 NE ARG A 18 9.726 -14.602 -13.240 1.00 0.00 N ATOM 247 CZ ARG A 18 10.207 -13.587 -14.017 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.542 -13.303 -14.019 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.353 -12.856 -14.791 1.00 0.00 N ATOM 0 H ARG A 18 8.881 -17.345 -8.121 1.00 0.00 H new ATOM 0 HA ARG A 18 10.576 -15.328 -9.446 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.049 -16.598 -10.503 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.505 -14.970 -10.965 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.534 -17.199 -11.209 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.273 -17.052 -12.418 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.149 -14.757 -11.660 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.441 -15.845 -13.002 1.00 0.00 H new ATOM 0 HE ARG A 18 8.728 -14.815 -13.241 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.180 -13.849 -13.440 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.901 -12.545 -14.599 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.355 -13.068 -14.789 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.713 -12.098 -15.371 1.00 0.00 H new ATOM 263 N LYS A 19 8.120 -15.338 -7.337 1.00 0.00 N ATOM 264 CA LYS A 19 7.271 -14.518 -6.504 1.00 0.00 C ATOM 265 C LYS A 19 8.150 -13.517 -5.797 1.00 0.00 C ATOM 266 O LYS A 19 7.682 -12.478 -5.342 1.00 0.00 O ATOM 267 CB LYS A 19 6.510 -15.321 -5.439 1.00 0.00 C ATOM 268 CG LYS A 19 7.443 -15.987 -4.427 1.00 0.00 C ATOM 269 CD LYS A 19 6.686 -16.843 -3.418 1.00 0.00 C ATOM 270 CE LYS A 19 7.612 -17.487 -2.386 1.00 0.00 C ATOM 271 NZ LYS A 19 6.829 -18.304 -1.430 1.00 0.00 N ATOM 0 H LYS A 19 8.222 -16.306 -7.031 1.00 0.00 H new ATOM 0 HA LYS A 19 6.528 -14.048 -7.149 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.822 -14.659 -4.913 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.906 -16.085 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.166 -16.607 -4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.008 -15.220 -3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.948 -16.227 -2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.138 -17.623 -3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.350 -18.112 -2.889 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.162 -16.714 -1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.471 -18.735 -0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.142 -17.698 -0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.324 -19.053 -1.946 1.00 0.00 H new ATOM 285 N GLN A 20 9.457 -13.826 -5.687 1.00 0.00 N ATOM 286 CA GLN A 20 10.363 -12.917 -5.020 1.00 0.00 C ATOM 287 C GLN A 20 10.498 -11.689 -5.892 1.00 0.00 C ATOM 288 O GLN A 20 10.530 -10.564 -5.397 1.00 0.00 O ATOM 289 CB GLN A 20 11.771 -13.506 -4.806 1.00 0.00 C ATOM 290 CG GLN A 20 11.784 -14.634 -3.762 1.00 0.00 C ATOM 291 CD GLN A 20 13.165 -15.273 -3.766 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.855 -15.282 -4.780 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.581 -15.823 -2.598 1.00 0.00 N ATOM 0 H GLN A 20 9.885 -14.679 -6.046 1.00 0.00 H new ATOM 0 HA GLN A 20 9.950 -12.699 -4.035 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.149 -13.888 -5.754 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.449 -12.713 -4.489 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.551 -14.239 -2.773 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.021 -15.377 -3.996 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.976 -15.794 -1.777 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.498 -16.265 -2.541 1.00 0.00 H new ATOM 302 N GLY A 21 10.581 -11.896 -7.228 1.00 0.00 N ATOM 303 CA GLY A 21 10.718 -10.771 -8.132 1.00 0.00 C ATOM 304 C GLY A 21 9.382 -10.091 -8.219 1.00 0.00 C ATOM 305 O GLY A 21 9.283 -8.870 -8.079 1.00 0.00 O ATOM 0 H GLY A 21 10.555 -12.812 -7.677 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.477 -10.078 -7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.040 -11.109 -9.117 1.00 0.00 H new ATOM 309 N CYS A 22 8.313 -10.883 -8.453 1.00 0.00 N ATOM 310 CA CYS A 22 6.989 -10.304 -8.559 1.00 0.00 C ATOM 311 C CYS A 22 6.264 -10.635 -7.300 1.00 0.00 C ATOM 312 O CYS A 22 5.528 -11.615 -7.233 1.00 0.00 O ATOM 313 CB CYS A 22 6.173 -10.858 -9.735 1.00 0.00 C ATOM 314 SG CYS A 22 6.871 -10.337 -11.324 1.00 0.00 S ATOM 0 H CYS A 22 8.354 -11.896 -8.567 1.00 0.00 H new ATOM 0 HA CYS A 22 7.103 -9.233 -8.725 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.151 -11.947 -9.684 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.141 -10.515 -9.658 1.00 0.00 H new ATOM 319 N GLN A 23 6.454 -9.801 -6.265 1.00 0.00 N ATOM 320 CA GLN A 23 5.799 -10.048 -5.004 1.00 0.00 C ATOM 321 C GLN A 23 4.552 -9.196 -4.962 1.00 0.00 C ATOM 322 O GLN A 23 3.585 -9.523 -4.279 1.00 0.00 O ATOM 323 CB GLN A 23 6.676 -9.680 -3.791 1.00 0.00 C ATOM 324 CG GLN A 23 6.590 -8.190 -3.424 1.00 0.00 C ATOM 325 CD GLN A 23 7.797 -7.839 -2.572 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.725 -7.825 -1.347 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.941 -7.546 -3.237 1.00 0.00 N ATOM 0 H GLN A 23 7.046 -8.971 -6.290 1.00 0.00 H new ATOM 0 HA GLN A 23 5.583 -11.114 -4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.371 -10.279 -2.933 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.713 -9.937 -4.007 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.570 -7.577 -4.325 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.668 -7.986 -2.879 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.958 -7.569 -4.257 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.785 -7.302 -2.718 1.00 0.00 H new ATOM 336 N LYS A 24 4.564 -8.076 -5.708 1.00 0.00 N ATOM 337 CA LYS A 24 3.415 -7.189 -5.721 1.00 0.00 C ATOM 338 C LYS A 24 2.306 -7.873 -6.485 1.00 0.00 C ATOM 339 O LYS A 24 1.134 -7.759 -6.132 1.00 0.00 O ATOM 340 CB LYS A 24 3.697 -5.843 -6.411 1.00 0.00 C ATOM 341 CG LYS A 24 2.484 -4.909 -6.396 1.00 0.00 C ATOM 342 CD LYS A 24 2.767 -3.576 -7.087 1.00 0.00 C ATOM 343 CE LYS A 24 1.552 -2.646 -7.081 1.00 0.00 C ATOM 344 NZ LYS A 24 1.876 -1.370 -7.759 1.00 0.00 N ATOM 0 H LYS A 24 5.344 -7.779 -6.294 1.00 0.00 H new ATOM 0 HA LYS A 24 3.151 -6.982 -4.684 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.535 -5.353 -5.915 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.999 -6.024 -7.443 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.645 -5.400 -6.889 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.184 -4.724 -5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.602 -3.082 -6.589 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.074 -3.761 -8.116 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.714 -3.129 -7.583 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.240 -2.451 -6.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.028 -0.769 -7.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.628 -0.879 -7.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.201 -1.564 -8.728 1.00 0.00 H new ATOM 358 N THR A 25 2.668 -8.605 -7.555 1.00 0.00 N ATOM 359 CA THR A 25 1.654 -9.270 -8.358 1.00 0.00 C ATOM 360 C THR A 25 1.246 -10.531 -7.642 1.00 0.00 C ATOM 361 O THR A 25 0.168 -11.071 -7.880 1.00 0.00 O ATOM 362 CB THR A 25 2.140 -9.647 -9.749 1.00 0.00 C ATOM 363 OG1 THR A 25 1.063 -9.568 -10.679 1.00 0.00 O ATOM 364 CG2 THR A 25 2.707 -11.079 -9.718 1.00 0.00 C ATOM 0 H THR A 25 3.629 -8.742 -7.868 1.00 0.00 H new ATOM 0 HA THR A 25 0.826 -8.573 -8.483 1.00 0.00 H new ATOM 0 HB THR A 25 2.922 -8.955 -10.061 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.384 -9.811 -11.573 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.057 -11.354 -10.713 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.539 -11.126 -9.015 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.927 -11.772 -9.403 1.00 0.00 H new ATOM 372 N CYS A 26 2.114 -11.026 -6.745 1.00 0.00 N ATOM 373 CA CYS A 26 1.796 -12.236 -6.027 1.00 0.00 C ATOM 374 C CYS A 26 0.852 -11.855 -4.906 1.00 0.00 C ATOM 375 O CYS A 26 -0.050 -12.610 -4.556 1.00 0.00 O ATOM 376 CB CYS A 26 3.035 -12.920 -5.415 1.00 0.00 C ATOM 377 SG CYS A 26 2.823 -14.738 -5.266 1.00 0.00 S ATOM 0 H CYS A 26 3.015 -10.608 -6.515 1.00 0.00 H new ATOM 0 HA CYS A 26 1.357 -12.945 -6.728 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.907 -12.707 -6.033 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.232 -12.497 -4.430 1.00 0.00 H new ATOM 382 N GLY A 27 1.055 -10.650 -4.321 1.00 0.00 N ATOM 383 CA GLY A 27 0.188 -10.209 -3.245 1.00 0.00 C ATOM 384 C GLY A 27 0.915 -10.442 -1.955 1.00 0.00 C ATOM 385 O GLY A 27 0.329 -10.366 -0.878 1.00 0.00 O ATOM 0 H GLY A 27 1.794 -9.995 -4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.059 -9.154 -3.360 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.752 -10.760 -3.260 1.00 0.00 H new ATOM 389 N LEU A 28 2.230 -10.737 -2.045 1.00 0.00 N ATOM 390 CA LEU A 28 3.006 -10.973 -0.844 1.00 0.00 C ATOM 391 C LEU A 28 3.042 -9.681 -0.074 1.00 0.00 C ATOM 392 O LEU A 28 2.959 -9.671 1.151 1.00 0.00 O ATOM 393 CB LEU A 28 4.458 -11.395 -1.126 1.00 0.00 C ATOM 394 CG LEU A 28 4.559 -12.808 -1.718 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.980 -13.100 -2.226 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.097 -13.871 -0.706 1.00 0.00 C ATOM 0 H LEU A 28 2.750 -10.812 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 28 2.534 -11.789 -0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.912 -10.683 -1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.031 -11.351 -0.200 1.00 0.00 H new ATOM 0 HG LEU A 28 3.887 -12.856 -2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.019 -14.108 -2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.245 -12.380 -3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.686 -13.019 -1.399 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.180 -14.861 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.724 -13.822 0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.059 -13.684 -0.430 1.00 0.00 H new ATOM 408 N CYS A 29 3.173 -8.552 -0.800 1.00 0.00 N ATOM 409 CA CYS A 29 3.219 -7.269 -0.139 1.00 0.00 C ATOM 410 C CYS A 29 2.519 -6.267 -1.059 1.00 0.00 C ATOM 411 O CYS A 29 2.942 -6.153 -2.241 1.00 0.00 O ATOM 412 CB CYS A 29 4.653 -6.761 0.116 1.00 0.00 C ATOM 413 SG CYS A 29 4.657 -5.286 1.176 1.00 0.00 S ATOM 414 OXT CYS A 29 1.552 -5.607 -0.589 1.00 0.00 O ATOM 0 H CYS A 29 3.246 -8.519 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 29 2.740 -7.373 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.241 -7.549 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.132 -6.528 -0.835 1.00 0.00 H new ATOM 0 HG CYS A 29 5.881 -4.892 1.367 1.00 0.00 H new