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 Single : A 3 ASN : amide:sc= -0.366 X(o=-0.37,f=-0.66) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0608 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0372) USER MOD Single : A 20 GLN : amide:sc= -0.062 K(o=-0.062,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+ 180:sc= 0 (180deg=0) 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 6.910 -2.776 -4.139 1.00 0.00 N ATOM 14 CA GLU A 2 6.478 -3.113 -5.470 1.00 0.00 C ATOM 15 C GLU A 2 7.303 -4.275 -5.918 1.00 0.00 C ATOM 16 O GLU A 2 8.137 -4.787 -5.172 1.00 0.00 O ATOM 17 CB GLU A 2 6.675 -1.974 -6.485 1.00 0.00 C ATOM 18 CG GLU A 2 5.706 -0.819 -6.254 1.00 0.00 C ATOM 19 CD GLU A 2 6.089 0.327 -7.183 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.221 0.290 -7.734 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.253 1.253 -7.353 1.00 0.00 O ATOM 0 HA GLU A 2 5.410 -3.327 -5.432 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.699 -1.605 -6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.540 -2.362 -7.494 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.682 -1.139 -6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.746 -0.493 -5.215 1.00 0.00 H new ATOM 28 N ASN A 3 7.077 -4.718 -7.166 1.00 0.00 N ATOM 29 CA ASN A 3 7.830 -5.833 -7.686 1.00 0.00 C ATOM 30 C ASN A 3 9.197 -5.301 -8.056 1.00 0.00 C ATOM 31 O ASN A 3 9.376 -4.101 -8.253 1.00 0.00 O ATOM 32 CB ASN A 3 7.196 -6.477 -8.944 1.00 0.00 C ATOM 33 CG ASN A 3 6.376 -5.474 -9.757 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.841 -4.384 -10.072 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.116 -5.859 -10.102 1.00 0.00 N ATOM 0 H ASN A 3 6.391 -4.321 -7.808 1.00 0.00 H new ATOM 0 HA ASN A 3 7.860 -6.610 -6.923 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.983 -6.894 -9.572 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.556 -7.306 -8.642 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.521 -5.231 -10.643 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.767 -6.775 -9.820 1.00 0.00 H new ATOM 42 N THR A 4 10.197 -6.209 -8.153 1.00 0.00 N ATOM 43 CA THR A 4 11.540 -5.774 -8.492 1.00 0.00 C ATOM 44 C THR A 4 11.761 -6.049 -9.960 1.00 0.00 C ATOM 45 O THR A 4 12.780 -5.657 -10.526 1.00 0.00 O ATOM 46 CB THR A 4 12.618 -6.501 -7.715 1.00 0.00 C ATOM 47 OG1 THR A 4 12.516 -7.908 -7.934 1.00 0.00 O ATOM 48 CG2 THR A 4 12.448 -6.182 -6.225 1.00 0.00 C ATOM 0 H THR A 4 10.090 -7.212 -8.004 1.00 0.00 H new ATOM 0 HA THR A 4 11.614 -4.715 -8.243 1.00 0.00 H new ATOM 0 HB THR A 4 13.602 -6.174 -8.051 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.218 -8.369 -7.429 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.218 -6.699 -5.652 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.541 -5.107 -6.070 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.464 -6.513 -5.892 1.00 0.00 H new ATOM 56 N ILE A 5 10.796 -6.735 -10.608 1.00 0.00 N ATOM 57 CA ILE A 5 10.947 -7.033 -12.017 1.00 0.00 C ATOM 58 C ILE A 5 9.658 -6.668 -12.690 1.00 0.00 C ATOM 59 O ILE A 5 8.629 -6.494 -12.040 1.00 0.00 O ATOM 60 CB ILE A 5 11.229 -8.489 -12.298 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.110 -9.381 -11.721 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.605 -8.826 -11.704 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.267 -10.846 -12.121 1.00 0.00 C ATOM 0 H ILE A 5 9.935 -7.077 -10.180 1.00 0.00 H new ATOM 0 HA ILE A 5 11.801 -6.467 -12.388 1.00 0.00 H new ATOM 0 HB ILE A 5 11.247 -8.678 -13.371 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.111 -9.302 -10.634 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.143 -9.015 -12.066 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.836 -9.875 -11.892 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.365 -8.198 -12.168 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.592 -8.645 -10.629 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.454 -11.430 -11.689 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.238 -10.932 -13.207 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.221 -11.224 -11.753 1.00 0.00 H new ATOM 75 N SER A 6 9.699 -6.542 -14.037 1.00 0.00 N ATOM 76 CA SER A 6 8.506 -6.189 -14.772 1.00 0.00 C ATOM 77 C SER A 6 8.053 -7.429 -15.492 1.00 0.00 C ATOM 78 O SER A 6 8.686 -8.480 -15.403 1.00 0.00 O ATOM 79 CB SER A 6 8.738 -5.085 -15.821 1.00 0.00 C ATOM 80 OG SER A 6 7.497 -4.498 -16.198 1.00 0.00 O ATOM 0 H SER A 6 10.533 -6.680 -14.607 1.00 0.00 H new ATOM 0 HA SER A 6 7.772 -5.806 -14.064 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.402 -4.321 -15.416 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.232 -5.504 -16.698 1.00 0.00 H new ATOM 0 HG SER A 6 7.656 -3.797 -16.864 1.00 0.00 H new ATOM 86 N GLY A 7 6.924 -7.321 -16.235 1.00 0.00 N ATOM 87 CA GLY A 7 6.416 -8.468 -16.956 1.00 0.00 C ATOM 88 C GLY A 7 5.860 -9.411 -15.937 1.00 0.00 C ATOM 89 O GLY A 7 5.917 -10.628 -16.101 1.00 0.00 O ATOM 0 H GLY A 7 6.375 -6.467 -16.337 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.645 -8.168 -17.665 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.210 -8.945 -17.531 1.00 0.00 H new ATOM 93 N CYS A 8 5.300 -8.852 -14.847 1.00 0.00 N ATOM 94 CA CYS A 8 4.747 -9.683 -13.805 1.00 0.00 C ATOM 95 C CYS A 8 3.426 -10.198 -14.288 1.00 0.00 C ATOM 96 O CYS A 8 2.725 -9.540 -15.054 1.00 0.00 O ATOM 97 CB CYS A 8 4.509 -8.930 -12.487 1.00 0.00 C ATOM 98 SG CYS A 8 6.067 -8.602 -11.630 1.00 0.00 S ATOM 0 H CYS A 8 5.228 -7.848 -14.683 1.00 0.00 H new ATOM 0 HA CYS A 8 5.465 -10.477 -13.600 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.998 -7.989 -12.690 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.853 -9.517 -11.843 1.00 0.00 H new ATOM 103 N SER A 9 3.062 -11.413 -13.831 1.00 0.00 N ATOM 104 CA SER A 9 1.809 -11.998 -14.231 1.00 0.00 C ATOM 105 C SER A 9 1.230 -12.648 -13.007 1.00 0.00 C ATOM 106 O SER A 9 1.939 -12.927 -12.046 1.00 0.00 O ATOM 107 CB SER A 9 1.953 -13.076 -15.323 1.00 0.00 C ATOM 108 OG SER A 9 2.495 -12.502 -16.505 1.00 0.00 O ATOM 0 H SER A 9 3.621 -11.984 -13.197 1.00 0.00 H new ATOM 0 HA SER A 9 1.181 -11.210 -14.648 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.600 -13.879 -14.970 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.981 -13.520 -15.537 1.00 0.00 H new ATOM 0 HG SER A 9 2.585 -13.194 -17.193 1.00 0.00 H new ATOM 114 N ARG A 10 -0.092 -12.905 -13.026 1.00 0.00 N ATOM 115 CA ARG A 10 -0.730 -13.527 -11.881 1.00 0.00 C ATOM 116 C ARG A 10 -0.260 -14.965 -11.819 1.00 0.00 C ATOM 117 O ARG A 10 -0.358 -15.618 -10.780 1.00 0.00 O ATOM 118 CB ARG A 10 -2.268 -13.533 -11.971 1.00 0.00 C ATOM 119 CG ARG A 10 -2.793 -14.456 -13.076 1.00 0.00 C ATOM 120 CD ARG A 10 -4.270 -14.203 -13.401 1.00 0.00 C ATOM 121 NE ARG A 10 -4.383 -12.878 -14.078 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.612 -12.318 -14.289 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.740 -12.971 -13.881 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.713 -11.107 -14.908 1.00 0.00 N ATOM 0 H ARG A 10 -0.714 -12.693 -13.806 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.458 -12.951 -10.996 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.683 -13.848 -11.013 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.621 -12.518 -12.153 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.197 -14.314 -13.977 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.665 -15.494 -12.769 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.657 -14.992 -14.045 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.867 -14.215 -12.489 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.542 -12.389 -14.384 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.666 -13.877 -13.419 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.657 -12.553 -14.039 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.871 -10.619 -15.214 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.630 -10.690 -15.065 1.00 0.00 H new ATOM 138 N ALA A 11 0.272 -15.477 -12.947 1.00 0.00 N ATOM 139 CA ALA A 11 0.740 -16.848 -12.975 1.00 0.00 C ATOM 140 C ALA A 11 2.117 -16.876 -12.354 1.00 0.00 C ATOM 141 O ALA A 11 2.671 -17.942 -12.096 1.00 0.00 O ATOM 142 CB ALA A 11 0.849 -17.424 -14.396 1.00 0.00 C ATOM 0 H ALA A 11 0.380 -14.965 -13.822 1.00 0.00 H new ATOM 0 HA ALA A 11 0.016 -17.455 -12.432 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.205 -18.453 -14.345 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.130 -17.402 -14.874 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.550 -16.826 -14.978 1.00 0.00 H new ATOM 148 N ASP A 12 2.695 -15.682 -12.097 1.00 0.00 N ATOM 149 CA ASP A 12 4.014 -15.627 -11.505 1.00 0.00 C ATOM 150 C ASP A 12 3.841 -15.805 -10.013 1.00 0.00 C ATOM 151 O ASP A 12 4.805 -16.036 -9.288 1.00 0.00 O ATOM 152 CB ASP A 12 4.738 -14.283 -11.751 1.00 0.00 C ATOM 153 CG ASP A 12 6.019 -14.458 -12.555 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.155 -15.512 -13.229 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.874 -13.539 -12.508 1.00 0.00 O ATOM 0 H ASP A 12 2.268 -14.776 -12.290 1.00 0.00 H new ATOM 0 HA ASP A 12 4.624 -16.407 -11.962 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.069 -13.604 -12.280 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.973 -13.818 -10.793 1.00 0.00 H new ATOM 160 N CYS A 13 2.582 -15.695 -9.533 1.00 0.00 N ATOM 161 CA CYS A 13 2.319 -15.853 -8.111 1.00 0.00 C ATOM 162 C CYS A 13 2.273 -17.328 -7.831 1.00 0.00 C ATOM 163 O CYS A 13 2.334 -17.758 -6.682 1.00 0.00 O ATOM 164 CB CYS A 13 0.968 -15.242 -7.671 1.00 0.00 C ATOM 165 SG CYS A 13 0.853 -15.061 -5.850 1.00 0.00 S ATOM 0 H CYS A 13 1.759 -15.502 -10.104 1.00 0.00 H new ATOM 0 HA CYS A 13 3.104 -15.334 -7.561 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.842 -14.266 -8.140 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.153 -15.874 -8.024 1.00 0.00 H new ATOM 170 N LEU A 14 2.162 -18.137 -8.899 1.00 0.00 N ATOM 171 CA LEU A 14 2.098 -19.564 -8.727 1.00 0.00 C ATOM 172 C LEU A 14 3.515 -20.087 -8.749 1.00 0.00 C ATOM 173 O LEU A 14 3.747 -21.287 -8.611 1.00 0.00 O ATOM 174 CB LEU A 14 1.308 -20.267 -9.840 1.00 0.00 C ATOM 175 CG LEU A 14 -0.180 -19.887 -9.824 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.850 -20.193 -11.168 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.920 -20.572 -8.663 1.00 0.00 C ATOM 0 H LEU A 14 2.117 -17.817 -9.866 1.00 0.00 H new ATOM 0 HA LEU A 14 1.586 -19.769 -7.787 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.737 -20.007 -10.808 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.407 -21.347 -9.727 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.241 -18.810 -9.664 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.902 -19.912 -11.122 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.357 -19.626 -11.958 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.768 -21.259 -11.381 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.971 -20.282 -8.680 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.840 -21.654 -8.769 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.474 -20.266 -7.716 1.00 0.00 H new ATOM 189 N LEU A 15 4.497 -19.174 -8.928 1.00 0.00 N ATOM 190 CA LEU A 15 5.877 -19.591 -8.957 1.00 0.00 C ATOM 191 C LEU A 15 6.502 -19.120 -7.675 1.00 0.00 C ATOM 192 O LEU A 15 6.225 -18.023 -7.201 1.00 0.00 O ATOM 193 CB LEU A 15 6.671 -18.996 -10.131 1.00 0.00 C ATOM 194 CG LEU A 15 6.225 -19.560 -11.488 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.874 -18.798 -12.652 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.504 -21.069 -11.585 1.00 0.00 C ATOM 0 H LEU A 15 4.344 -18.173 -9.050 1.00 0.00 H new ATOM 0 HA LEU A 15 5.904 -20.674 -9.077 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.551 -17.913 -10.134 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.732 -19.199 -9.988 1.00 0.00 H new ATOM 0 HG LEU A 15 5.147 -19.418 -11.563 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.537 -19.223 -13.598 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.588 -17.747 -12.604 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.959 -18.882 -12.582 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.177 -21.438 -12.557 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.573 -21.250 -11.469 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.960 -21.591 -10.797 1.00 0.00 H new ATOM 208 N THR A 16 7.379 -19.961 -7.088 1.00 0.00 N ATOM 209 CA THR A 16 8.020 -19.595 -5.838 1.00 0.00 C ATOM 210 C THR A 16 9.368 -18.998 -6.165 1.00 0.00 C ATOM 211 O THR A 16 9.998 -18.369 -5.319 1.00 0.00 O ATOM 212 CB THR A 16 8.248 -20.778 -4.920 1.00 0.00 C ATOM 213 OG1 THR A 16 7.065 -21.567 -4.840 1.00 0.00 O ATOM 214 CG2 THR A 16 8.632 -20.259 -3.529 1.00 0.00 C ATOM 0 H THR A 16 7.645 -20.873 -7.459 1.00 0.00 H new ATOM 0 HA THR A 16 7.361 -18.897 -5.322 1.00 0.00 H new ATOM 0 HB THR A 16 9.052 -21.400 -5.313 1.00 0.00 H new ATOM 0 HG1 THR A 16 7.221 -22.331 -4.246 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.799 -21.103 -2.859 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.544 -19.667 -3.601 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.826 -19.638 -3.137 1.00 0.00 H new ATOM 222 N HIS A 17 9.833 -19.182 -7.417 1.00 0.00 N ATOM 223 CA HIS A 17 11.131 -18.649 -7.791 1.00 0.00 C ATOM 224 C HIS A 17 10.908 -17.355 -8.534 1.00 0.00 C ATOM 225 O HIS A 17 11.849 -16.769 -9.066 1.00 0.00 O ATOM 226 CB HIS A 17 11.930 -19.588 -8.711 1.00 0.00 C ATOM 227 CG HIS A 17 12.342 -20.869 -8.042 1.00 0.00 C ATOM 228 ND1 HIS A 17 12.824 -21.931 -8.806 1.00 0.00 N ATOM 229 CD2 HIS A 17 12.329 -21.207 -6.720 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.087 -22.876 -7.918 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.806 -22.489 -6.655 1.00 0.00 N ATOM 0 H HIS A 17 9.338 -19.681 -8.156 1.00 0.00 H new ATOM 0 HA HIS A 17 11.706 -18.517 -6.874 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.329 -19.822 -9.589 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.821 -19.068 -9.064 1.00 0.00 H new ATOM 0 HD2 HIS A 17 12.008 -20.590 -5.894 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.482 -23.848 -8.174 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.927 -23.048 -5.810 1.00 0.00 H new ATOM 239 N ARG A 18 9.644 -16.879 -8.584 1.00 0.00 N ATOM 240 CA ARG A 18 9.372 -15.642 -9.286 1.00 0.00 C ATOM 241 C ARG A 18 8.518 -14.776 -8.390 1.00 0.00 C ATOM 242 O ARG A 18 8.247 -13.621 -8.710 1.00 0.00 O ATOM 243 CB ARG A 18 8.614 -15.850 -10.600 1.00 0.00 C ATOM 244 CG ARG A 18 9.458 -16.565 -11.660 1.00 0.00 C ATOM 245 CD ARG A 18 10.469 -15.630 -12.338 1.00 0.00 C ATOM 246 NE ARG A 18 9.724 -14.709 -13.243 1.00 0.00 N ATOM 247 CZ ARG A 18 10.403 -13.803 -14.007 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.765 -13.739 -13.941 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.719 -12.964 -14.837 1.00 0.00 N ATOM 0 H ARG A 18 8.833 -17.327 -8.157 1.00 0.00 H new ATOM 0 HA ARG A 18 10.331 -15.184 -9.528 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.712 -16.431 -10.407 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.294 -14.883 -10.987 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.991 -17.395 -11.196 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.799 -16.992 -12.416 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.021 -15.062 -11.590 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.200 -16.208 -12.903 1.00 0.00 H new ATOM 0 HE ARG A 18 8.706 -14.755 -13.292 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.276 -14.368 -13.321 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.272 -13.062 -14.512 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.701 -13.014 -14.887 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.225 -12.287 -15.408 1.00 0.00 H new ATOM 263 N LYS A 19 8.074 -15.327 -7.237 1.00 0.00 N ATOM 264 CA LYS A 19 7.248 -14.551 -6.341 1.00 0.00 C ATOM 265 C LYS A 19 8.129 -13.503 -5.704 1.00 0.00 C ATOM 266 O LYS A 19 7.654 -12.460 -5.271 1.00 0.00 O ATOM 267 CB LYS A 19 6.614 -15.388 -5.216 1.00 0.00 C ATOM 268 CG LYS A 19 7.635 -15.848 -4.177 1.00 0.00 C ATOM 269 CD LYS A 19 7.010 -16.719 -3.097 1.00 0.00 C ATOM 270 CE LYS A 19 7.998 -17.074 -1.985 1.00 0.00 C ATOM 271 NZ LYS A 19 7.340 -17.914 -0.959 1.00 0.00 N ATOM 0 H LYS A 19 8.276 -16.278 -6.929 1.00 0.00 H new ATOM 0 HA LYS A 19 6.432 -14.126 -6.926 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.840 -14.800 -4.723 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.124 -16.260 -5.649 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.430 -16.404 -4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.097 -14.976 -3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.154 -16.199 -2.666 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.631 -17.636 -3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.853 -17.604 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.382 -16.163 -1.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.052 -18.259 -0.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.628 -17.350 -0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.877 -18.724 -1.418 1.00 0.00 H new ATOM 285 N GLN A 20 9.449 -13.780 -5.634 1.00 0.00 N ATOM 286 CA GLN A 20 10.359 -12.829 -5.033 1.00 0.00 C ATOM 287 C GLN A 20 10.470 -11.650 -5.970 1.00 0.00 C ATOM 288 O GLN A 20 10.491 -10.499 -5.537 1.00 0.00 O ATOM 289 CB GLN A 20 11.774 -13.396 -4.811 1.00 0.00 C ATOM 290 CG GLN A 20 11.813 -14.463 -3.707 1.00 0.00 C ATOM 291 CD GLN A 20 13.193 -15.103 -3.708 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.851 -15.186 -4.740 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.646 -15.569 -2.518 1.00 0.00 N ATOM 0 H GLN A 20 9.883 -14.635 -5.981 1.00 0.00 H new ATOM 0 HA GLN A 20 9.961 -12.561 -4.055 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.139 -13.828 -5.743 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.451 -12.583 -4.550 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.604 -14.013 -2.737 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.045 -15.217 -3.880 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.068 -15.481 -1.682 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.565 -16.008 -2.459 1.00 0.00 H new ATOM 302 N GLY A 21 10.548 -11.928 -7.294 1.00 0.00 N ATOM 303 CA GLY A 21 10.666 -10.852 -8.258 1.00 0.00 C ATOM 304 C GLY A 21 9.340 -10.152 -8.324 1.00 0.00 C ATOM 305 O GLY A 21 9.272 -8.923 -8.297 1.00 0.00 O ATOM 0 H GLY A 21 10.531 -12.867 -7.693 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.451 -10.157 -7.961 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.941 -11.244 -9.237 1.00 0.00 H new ATOM 309 N CYS A 22 8.246 -10.934 -8.410 1.00 0.00 N ATOM 310 CA CYS A 22 6.932 -10.338 -8.486 1.00 0.00 C ATOM 311 C CYS A 22 6.230 -10.664 -7.215 1.00 0.00 C ATOM 312 O CYS A 22 5.525 -11.664 -7.121 1.00 0.00 O ATOM 313 CB CYS A 22 6.086 -10.878 -9.645 1.00 0.00 C ATOM 314 SG CYS A 22 6.808 -10.436 -11.245 1.00 0.00 S ATOM 0 H CYS A 22 8.261 -11.954 -8.427 1.00 0.00 H new ATOM 0 HA CYS A 22 7.056 -9.268 -8.650 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.007 -11.962 -9.566 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.074 -10.478 -9.577 1.00 0.00 H new ATOM 319 N GLN A 23 6.405 -9.806 -6.199 1.00 0.00 N ATOM 320 CA GLN A 23 5.768 -10.047 -4.928 1.00 0.00 C ATOM 321 C GLN A 23 4.516 -9.204 -4.876 1.00 0.00 C ATOM 322 O GLN A 23 3.546 -9.555 -4.208 1.00 0.00 O ATOM 323 CB GLN A 23 6.658 -9.665 -3.729 1.00 0.00 C ATOM 324 CG GLN A 23 6.582 -8.169 -3.383 1.00 0.00 C ATOM 325 CD GLN A 23 7.802 -7.809 -2.554 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.737 -7.733 -1.330 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.951 -7.579 -3.237 1.00 0.00 N ATOM 0 H GLN A 23 6.973 -8.960 -6.245 1.00 0.00 H new ATOM 0 HA GLN A 23 5.559 -11.114 -4.852 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.359 -10.250 -2.859 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.692 -9.930 -3.951 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.551 -7.570 -4.293 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.669 -7.953 -2.828 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.963 -7.652 -4.254 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.803 -7.333 -2.733 1.00 0.00 H new ATOM 336 N LYS A 24 4.525 -8.067 -5.596 1.00 0.00 N ATOM 337 CA LYS A 24 3.368 -7.191 -5.597 1.00 0.00 C ATOM 338 C LYS A 24 2.276 -7.862 -6.394 1.00 0.00 C ATOM 339 O LYS A 24 1.100 -7.771 -6.053 1.00 0.00 O ATOM 340 CB LYS A 24 3.645 -5.819 -6.240 1.00 0.00 C ATOM 341 CG LYS A 24 2.427 -4.895 -6.197 1.00 0.00 C ATOM 342 CD LYS A 24 2.704 -3.533 -6.834 1.00 0.00 C ATOM 343 CE LYS A 24 1.482 -2.613 -6.801 1.00 0.00 C ATOM 344 NZ LYS A 24 1.801 -1.309 -7.424 1.00 0.00 N ATOM 0 H LYS A 24 5.307 -7.749 -6.168 1.00 0.00 H new ATOM 0 HA LYS A 24 3.089 -7.018 -4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.478 -5.341 -5.724 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.952 -5.962 -7.276 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.594 -5.372 -6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.119 -4.752 -5.161 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.531 -3.052 -6.312 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.020 -3.676 -7.867 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.652 -3.082 -7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.160 -2.462 -5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.962 -0.695 -7.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.579 -0.857 -6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.086 -1.457 -8.413 1.00 0.00 H new ATOM 358 N THR A 25 2.659 -8.558 -7.483 1.00 0.00 N ATOM 359 CA THR A 25 1.662 -9.210 -8.316 1.00 0.00 C ATOM 360 C THR A 25 1.239 -10.478 -7.621 1.00 0.00 C ATOM 361 O THR A 25 0.160 -11.010 -7.881 1.00 0.00 O ATOM 362 CB THR A 25 2.180 -9.574 -9.704 1.00 0.00 C ATOM 363 OG1 THR A 25 1.148 -9.397 -10.669 1.00 0.00 O ATOM 364 CG2 THR A 25 2.656 -11.040 -9.701 1.00 0.00 C ATOM 0 H THR A 25 3.625 -8.674 -7.790 1.00 0.00 H new ATOM 0 HA THR A 25 0.837 -8.511 -8.454 1.00 0.00 H new ATOM 0 HB THR A 25 3.015 -8.924 -9.963 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.488 -9.631 -11.558 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.027 -11.304 -10.691 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.455 -11.162 -8.970 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.823 -11.693 -9.440 1.00 0.00 H new ATOM 372 N CYS A 26 2.091 -10.987 -6.716 1.00 0.00 N ATOM 373 CA CYS A 26 1.759 -12.202 -6.015 1.00 0.00 C ATOM 374 C CYS A 26 0.802 -11.830 -4.902 1.00 0.00 C ATOM 375 O CYS A 26 -0.105 -12.587 -4.570 1.00 0.00 O ATOM 376 CB CYS A 26 2.988 -12.898 -5.394 1.00 0.00 C ATOM 377 SG CYS A 26 2.753 -14.713 -5.234 1.00 0.00 S ATOM 0 H CYS A 26 2.991 -10.575 -6.468 1.00 0.00 H new ATOM 0 HA CYS A 26 1.326 -12.902 -6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.865 -12.700 -6.010 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.186 -12.471 -4.411 1.00 0.00 H new ATOM 382 N GLY A 27 0.999 -10.630 -4.305 1.00 0.00 N ATOM 383 CA GLY A 27 0.121 -10.199 -3.235 1.00 0.00 C ATOM 384 C GLY A 27 0.841 -10.431 -1.941 1.00 0.00 C ATOM 385 O GLY A 27 0.248 -10.356 -0.868 1.00 0.00 O ATOM 0 H GLY A 27 1.740 -9.973 -4.549 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.133 -9.145 -3.349 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.815 -10.757 -3.259 1.00 0.00 H new ATOM 389 N LEU A 28 2.157 -10.722 -2.022 1.00 0.00 N ATOM 390 CA LEU A 28 2.927 -10.960 -0.818 1.00 0.00 C ATOM 391 C LEU A 28 2.957 -9.667 -0.047 1.00 0.00 C ATOM 392 O LEU A 28 2.869 -9.659 1.179 1.00 0.00 O ATOM 393 CB LEU A 28 4.382 -11.378 -1.095 1.00 0.00 C ATOM 394 CG LEU A 28 4.487 -12.786 -1.695 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.914 -13.076 -2.187 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.010 -13.857 -0.699 1.00 0.00 C ATOM 0 H LEU A 28 2.683 -10.793 -2.893 1.00 0.00 H new ATOM 0 HA LEU A 28 2.454 -11.778 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.838 -10.661 -1.778 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.950 -11.340 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 28 3.825 -12.826 -2.560 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.957 -14.081 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.189 -12.351 -2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.609 -13.002 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.097 -14.843 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.625 -13.817 0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.969 -13.670 -0.435 1.00 0.00 H new ATOM 408 N CYS A 29 3.090 -8.538 -0.771 1.00 0.00 N ATOM 409 CA CYS A 29 3.130 -7.255 -0.109 1.00 0.00 C ATOM 410 C CYS A 29 2.369 -6.269 -0.997 1.00 0.00 C ATOM 411 O CYS A 29 2.739 -6.145 -2.196 1.00 0.00 O ATOM 412 CB CYS A 29 4.562 -6.713 0.086 1.00 0.00 C ATOM 413 SG CYS A 29 4.568 -5.209 1.106 1.00 0.00 S ATOM 414 OXT CYS A 29 1.409 -5.633 -0.487 1.00 0.00 O ATOM 0 H CYS A 29 3.168 -8.504 -1.787 1.00 0.00 H new ATOM 0 HA CYS A 29 2.693 -7.372 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.181 -7.477 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.007 -6.497 -0.886 1.00 0.00 H new ATOM 0 HG CYS A 29 5.789 -4.786 1.248 1.00 0.00 H new