USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 1 CYS N :NH3+ -147:sc= 0.371 (180deg=0.0985) USER MOD Single : A 3 ASN : amide:sc= -0.402 X(o=-0.4,f=-0.54) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0365 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=-0.00949 X(o=-0.0095,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0346) USER MOD Single : A 20 GLN : amide:sc= -0.0536 K(o=-0.054,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 ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.100 -1.064 -1.021 1.00 0.00 N ATOM 2 CA CYS A 1 6.715 -2.274 -1.653 1.00 0.00 C ATOM 3 C CYS A 1 6.162 -2.474 -3.040 1.00 0.00 C ATOM 4 O CYS A 1 5.022 -2.112 -3.327 1.00 0.00 O ATOM 5 CB CYS A 1 6.405 -3.540 -0.816 1.00 0.00 C ATOM 6 SG CYS A 1 4.621 -3.704 -0.485 1.00 0.00 S ATOM 0 H1 CYS A 1 6.795 -0.608 -0.395 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.810 -0.395 -1.762 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.268 -1.348 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 1 7.793 -2.118 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.760 -4.424 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.948 -3.495 0.128 1.00 0.00 H new ATOM 13 N GLU A 2 6.979 -3.067 -3.933 1.00 0.00 N ATOM 14 CA GLU A 2 6.530 -3.295 -5.281 1.00 0.00 C ATOM 15 C GLU A 2 7.382 -4.392 -5.843 1.00 0.00 C ATOM 16 O GLU A 2 8.328 -4.851 -5.202 1.00 0.00 O ATOM 17 CB GLU A 2 6.673 -2.058 -6.196 1.00 0.00 C ATOM 18 CG GLU A 2 8.137 -1.604 -6.352 1.00 0.00 C ATOM 19 CD GLU A 2 8.159 -0.331 -7.188 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.062 0.108 -7.631 1.00 0.00 O ATOM 21 OE2 GLU A 2 9.272 0.221 -7.394 1.00 0.00 O ATOM 0 H GLU A 2 7.928 -3.383 -3.733 1.00 0.00 H new ATOM 0 HA GLU A 2 5.469 -3.542 -5.248 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.261 -2.288 -7.179 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.083 -1.238 -5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.584 -1.424 -5.375 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.727 -2.384 -6.833 1.00 0.00 H new ATOM 28 N ASN A 3 7.054 -4.844 -7.075 1.00 0.00 N ATOM 29 CA ASN A 3 7.827 -5.899 -7.687 1.00 0.00 C ATOM 30 C ASN A 3 9.146 -5.291 -8.104 1.00 0.00 C ATOM 31 O ASN A 3 9.231 -4.097 -8.387 1.00 0.00 O ATOM 32 CB ASN A 3 7.153 -6.517 -8.939 1.00 0.00 C ATOM 33 CG ASN A 3 6.297 -5.504 -9.698 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.714 -4.379 -9.940 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.059 -5.923 -10.081 1.00 0.00 N ATOM 0 H ASN A 3 6.278 -4.493 -7.636 1.00 0.00 H new ATOM 0 HA ASN A 3 7.934 -6.706 -6.962 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.921 -6.911 -9.605 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.531 -7.359 -8.635 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.441 -5.290 -10.590 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.750 -6.869 -9.859 1.00 0.00 H new ATOM 42 N THR A 4 10.211 -6.123 -8.150 1.00 0.00 N ATOM 43 CA THR A 4 11.516 -5.615 -8.528 1.00 0.00 C ATOM 44 C THR A 4 11.730 -5.926 -9.989 1.00 0.00 C ATOM 45 O THR A 4 12.748 -5.551 -10.568 1.00 0.00 O ATOM 46 CB THR A 4 12.652 -6.240 -7.747 1.00 0.00 C ATOM 47 OG1 THR A 4 12.635 -7.660 -7.909 1.00 0.00 O ATOM 48 CG2 THR A 4 12.490 -5.875 -6.267 1.00 0.00 C ATOM 0 H THR A 4 10.180 -7.119 -7.934 1.00 0.00 H new ATOM 0 HA THR A 4 11.524 -4.546 -8.317 1.00 0.00 H new ATOM 0 HB THR A 4 13.606 -5.864 -8.116 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.374 -8.056 -7.402 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.302 -6.319 -5.692 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.516 -4.791 -6.155 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.536 -6.255 -5.901 1.00 0.00 H new ATOM 56 N ILE A 5 10.762 -6.623 -10.615 1.00 0.00 N ATOM 57 CA ILE A 5 10.904 -6.957 -12.015 1.00 0.00 C ATOM 58 C ILE A 5 9.612 -6.608 -12.691 1.00 0.00 C ATOM 59 O ILE A 5 8.584 -6.424 -12.039 1.00 0.00 O ATOM 60 CB ILE A 5 11.185 -8.418 -12.260 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.077 -9.291 -11.640 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.570 -8.735 -11.675 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.200 -10.760 -12.040 1.00 0.00 C ATOM 0 H ILE A 5 9.902 -6.951 -10.175 1.00 0.00 H new ATOM 0 HA ILE A 5 11.756 -6.401 -12.406 1.00 0.00 H new ATOM 0 HB ILE A 5 11.190 -8.639 -13.327 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.118 -9.208 -10.554 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.103 -8.913 -11.952 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.801 -9.788 -11.838 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.322 -8.118 -12.166 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.570 -8.524 -10.606 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.396 -11.332 -11.577 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.131 -10.849 -13.124 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.161 -11.149 -11.705 1.00 0.00 H new ATOM 75 N SER A 6 9.646 -6.508 -14.041 1.00 0.00 N ATOM 76 CA SER A 6 8.449 -6.176 -14.777 1.00 0.00 C ATOM 77 C SER A 6 8.015 -7.421 -15.497 1.00 0.00 C ATOM 78 O SER A 6 8.661 -8.465 -15.400 1.00 0.00 O ATOM 79 CB SER A 6 8.664 -5.067 -15.826 1.00 0.00 C ATOM 80 OG SER A 6 7.415 -4.486 -16.190 1.00 0.00 O ATOM 0 H SER A 6 10.478 -6.652 -14.612 1.00 0.00 H new ATOM 0 HA SER A 6 7.708 -5.806 -14.068 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.327 -4.300 -15.425 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.152 -5.481 -16.709 1.00 0.00 H new ATOM 0 HG SER A 6 7.563 -3.782 -16.855 1.00 0.00 H new ATOM 86 N GLY A 7 6.890 -7.329 -16.250 1.00 0.00 N ATOM 87 CA GLY A 7 6.402 -8.486 -16.970 1.00 0.00 C ATOM 88 C GLY A 7 5.860 -9.435 -15.952 1.00 0.00 C ATOM 89 O GLY A 7 5.931 -10.651 -16.115 1.00 0.00 O ATOM 0 H GLY A 7 6.332 -6.482 -16.360 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.628 -8.199 -17.681 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.205 -8.951 -17.543 1.00 0.00 H new ATOM 93 N CYS A 8 5.295 -8.882 -14.860 1.00 0.00 N ATOM 94 CA CYS A 8 4.753 -9.718 -13.819 1.00 0.00 C ATOM 95 C CYS A 8 3.426 -10.229 -14.289 1.00 0.00 C ATOM 96 O CYS A 8 2.720 -9.565 -15.044 1.00 0.00 O ATOM 97 CB CYS A 8 4.530 -8.974 -12.492 1.00 0.00 C ATOM 98 SG CYS A 8 6.100 -8.646 -11.653 1.00 0.00 S ATOM 0 H CYS A 8 5.212 -7.879 -14.695 1.00 0.00 H new ATOM 0 HA CYS A 8 5.474 -10.513 -13.628 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.013 -8.033 -12.682 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.885 -9.567 -11.844 1.00 0.00 H new ATOM 103 N SER A 9 3.065 -11.443 -13.833 1.00 0.00 N ATOM 104 CA SER A 9 1.806 -12.024 -14.220 1.00 0.00 C ATOM 105 C SER A 9 1.231 -12.661 -12.989 1.00 0.00 C ATOM 106 O SER A 9 1.946 -12.940 -12.033 1.00 0.00 O ATOM 107 CB SER A 9 1.936 -13.112 -15.305 1.00 0.00 C ATOM 108 OG SER A 9 2.475 -12.552 -16.495 1.00 0.00 O ATOM 0 H SER A 9 3.630 -12.017 -13.207 1.00 0.00 H new ATOM 0 HA SER A 9 1.181 -11.235 -14.639 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.579 -13.917 -14.949 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.960 -13.551 -15.510 1.00 0.00 H new ATOM 0 HG SER A 9 2.556 -13.250 -17.178 1.00 0.00 H new ATOM 114 N ARG A 10 -0.093 -12.906 -12.994 1.00 0.00 N ATOM 115 CA ARG A 10 -0.723 -13.518 -11.840 1.00 0.00 C ATOM 116 C ARG A 10 -0.259 -14.954 -11.775 1.00 0.00 C ATOM 117 O ARG A 10 -0.357 -15.605 -10.736 1.00 0.00 O ATOM 118 CB ARG A 10 -2.263 -13.514 -11.911 1.00 0.00 C ATOM 119 CG ARG A 10 -2.805 -14.431 -13.012 1.00 0.00 C ATOM 120 CD ARG A 10 -4.277 -14.147 -13.337 1.00 0.00 C ATOM 121 NE ARG A 10 -4.362 -12.817 -14.008 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.577 -12.221 -14.197 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.717 -12.842 -13.773 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.652 -11.003 -14.808 1.00 0.00 N ATOM 0 H ARG A 10 -0.721 -12.692 -13.768 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.440 -12.939 -10.961 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.668 -13.829 -10.949 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.612 -12.496 -12.086 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.206 -14.305 -13.914 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.698 -15.470 -12.701 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.679 -14.925 -13.985 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.874 -14.151 -12.425 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.512 -12.352 -14.326 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.662 -13.752 -13.315 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.623 -12.396 -13.915 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.801 -10.538 -15.124 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.559 -10.558 -14.949 1.00 0.00 H new ATOM 138 N ALA A 11 0.268 -15.470 -12.906 1.00 0.00 N ATOM 139 CA ALA A 11 0.733 -16.840 -12.935 1.00 0.00 C ATOM 140 C ALA A 11 2.115 -16.865 -12.323 1.00 0.00 C ATOM 141 O ALA A 11 2.672 -17.929 -12.066 1.00 0.00 O ATOM 142 CB ALA A 11 0.831 -17.420 -14.355 1.00 0.00 C ATOM 0 H ALA A 11 0.373 -14.959 -13.783 1.00 0.00 H new ATOM 0 HA ALA A 11 0.012 -17.447 -12.387 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.186 -18.449 -14.304 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.152 -17.398 -14.826 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.529 -16.825 -14.944 1.00 0.00 H new ATOM 148 N ASP A 12 2.695 -15.669 -12.078 1.00 0.00 N ATOM 149 CA ASP A 12 4.018 -15.611 -11.495 1.00 0.00 C ATOM 150 C ASP A 12 3.855 -15.803 -10.005 1.00 0.00 C ATOM 151 O ASP A 12 4.823 -16.036 -9.287 1.00 0.00 O ATOM 152 CB ASP A 12 4.734 -14.259 -11.734 1.00 0.00 C ATOM 153 CG ASP A 12 6.010 -14.419 -12.553 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.384 -15.582 -12.845 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.625 -13.376 -12.896 1.00 0.00 O ATOM 0 H ASP A 12 2.268 -14.764 -12.275 1.00 0.00 H new ATOM 0 HA ASP A 12 4.630 -16.382 -11.963 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.057 -13.578 -12.249 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.976 -13.803 -10.774 1.00 0.00 H new ATOM 160 N CYS A 13 2.597 -15.703 -9.518 1.00 0.00 N ATOM 161 CA CYS A 13 2.341 -15.876 -8.098 1.00 0.00 C ATOM 162 C CYS A 13 2.276 -17.354 -7.840 1.00 0.00 C ATOM 163 O CYS A 13 2.307 -17.800 -6.696 1.00 0.00 O ATOM 164 CB CYS A 13 0.999 -15.253 -7.644 1.00 0.00 C ATOM 165 SG CYS A 13 0.902 -15.080 -5.821 1.00 0.00 S ATOM 0 H CYS A 13 1.771 -15.508 -10.084 1.00 0.00 H new ATOM 0 HA CYS A 13 3.135 -15.376 -7.544 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.879 -14.274 -8.108 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.174 -15.874 -7.993 1.00 0.00 H new ATOM 170 N LEU A 14 2.184 -18.147 -8.923 1.00 0.00 N ATOM 171 CA LEU A 14 2.107 -19.577 -8.773 1.00 0.00 C ATOM 172 C LEU A 14 3.520 -20.111 -8.774 1.00 0.00 C ATOM 173 O LEU A 14 3.741 -21.311 -8.617 1.00 0.00 O ATOM 174 CB LEU A 14 1.333 -20.259 -9.912 1.00 0.00 C ATOM 175 CG LEU A 14 -0.153 -19.867 -9.921 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.798 -20.152 -11.281 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.921 -20.560 -8.783 1.00 0.00 C ATOM 0 H LEU A 14 2.163 -17.812 -9.886 1.00 0.00 H new ATOM 0 HA LEU A 14 1.575 -19.792 -7.846 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.784 -19.990 -10.867 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.421 -21.341 -9.812 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.209 -18.792 -9.750 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.849 -19.863 -11.253 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.285 -19.580 -12.054 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.720 -21.216 -11.505 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.969 -20.262 -8.817 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.847 -21.641 -8.900 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.492 -20.269 -7.824 1.00 0.00 H new ATOM 189 N LEU A 15 4.511 -19.208 -8.955 1.00 0.00 N ATOM 190 CA LEU A 15 5.888 -19.637 -8.964 1.00 0.00 C ATOM 191 C LEU A 15 6.507 -19.139 -7.689 1.00 0.00 C ATOM 192 O LEU A 15 6.247 -18.022 -7.253 1.00 0.00 O ATOM 193 CB LEU A 15 6.698 -19.077 -10.146 1.00 0.00 C ATOM 194 CG LEU A 15 6.250 -19.662 -11.496 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.945 -18.958 -12.670 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.475 -21.184 -11.547 1.00 0.00 C ATOM 0 H LEU A 15 4.368 -18.207 -9.092 1.00 0.00 H new ATOM 0 HA LEU A 15 5.906 -20.723 -9.059 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.595 -17.992 -10.172 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.755 -19.293 -9.993 1.00 0.00 H new ATOM 0 HG LEU A 15 5.179 -19.482 -11.592 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.606 -19.396 -13.609 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.699 -17.896 -12.655 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.024 -19.082 -12.581 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.149 -21.568 -12.514 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.535 -21.400 -11.410 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.901 -21.663 -10.754 1.00 0.00 H new ATOM 208 N THR A 16 7.358 -19.980 -7.065 1.00 0.00 N ATOM 209 CA THR A 16 7.990 -19.588 -5.821 1.00 0.00 C ATOM 210 C THR A 16 9.349 -19.019 -6.150 1.00 0.00 C ATOM 211 O THR A 16 10.000 -18.416 -5.302 1.00 0.00 O ATOM 212 CB THR A 16 8.193 -20.749 -4.867 1.00 0.00 C ATOM 213 OG1 THR A 16 7.030 -21.573 -4.849 1.00 0.00 O ATOM 214 CG2 THR A 16 8.467 -20.196 -3.464 1.00 0.00 C ATOM 0 H THR A 16 7.609 -20.909 -7.404 1.00 0.00 H new ATOM 0 HA THR A 16 7.336 -18.867 -5.332 1.00 0.00 H new ATOM 0 HB THR A 16 9.040 -21.351 -5.195 1.00 0.00 H new ATOM 0 HG1 THR A 16 7.169 -22.322 -4.232 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.615 -21.023 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.363 -19.576 -3.486 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.618 -19.595 -3.138 1.00 0.00 H new ATOM 222 N HIS A 17 9.801 -19.201 -7.408 1.00 0.00 N ATOM 223 CA HIS A 17 11.108 -18.694 -7.787 1.00 0.00 C ATOM 224 C HIS A 17 10.905 -17.398 -8.533 1.00 0.00 C ATOM 225 O HIS A 17 11.855 -16.827 -9.065 1.00 0.00 O ATOM 226 CB HIS A 17 11.886 -19.650 -8.709 1.00 0.00 C ATOM 227 CG HIS A 17 12.250 -20.950 -8.051 1.00 0.00 C ATOM 228 ND1 HIS A 17 12.698 -22.020 -8.821 1.00 0.00 N ATOM 229 CD2 HIS A 17 12.218 -21.300 -6.732 1.00 0.00 C ATOM 230 CE1 HIS A 17 12.923 -22.983 -7.943 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.649 -22.598 -6.678 1.00 0.00 N ATOM 0 H HIS A 17 9.289 -19.681 -8.148 1.00 0.00 H new ATOM 0 HA HIS A 17 11.689 -18.572 -6.873 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.286 -19.856 -9.596 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.796 -19.155 -9.048 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.915 -20.680 -5.901 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.285 -23.966 -8.208 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.745 -23.169 -5.838 1.00 0.00 H new ATOM 239 N ARG A 18 9.648 -16.903 -8.584 1.00 0.00 N ATOM 240 CA ARG A 18 9.396 -15.666 -9.291 1.00 0.00 C ATOM 241 C ARG A 18 8.548 -14.785 -8.403 1.00 0.00 C ATOM 242 O ARG A 18 8.297 -13.626 -8.727 1.00 0.00 O ATOM 243 CB ARG A 18 8.639 -15.868 -10.608 1.00 0.00 C ATOM 244 CG ARG A 18 9.505 -16.520 -11.690 1.00 0.00 C ATOM 245 CD ARG A 18 10.437 -15.518 -12.384 1.00 0.00 C ATOM 246 NE ARG A 18 9.611 -14.638 -13.262 1.00 0.00 N ATOM 247 CZ ARG A 18 10.209 -13.670 -14.018 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.563 -13.505 -13.970 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.452 -12.867 -14.820 1.00 0.00 N ATOM 0 H ARG A 18 8.830 -17.336 -8.155 1.00 0.00 H new ATOM 0 HA ARG A 18 10.363 -15.223 -9.529 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.761 -16.489 -10.427 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.279 -14.904 -10.968 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.101 -17.315 -11.242 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.860 -16.986 -12.435 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.971 -14.922 -11.644 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.188 -16.044 -12.973 1.00 0.00 H new ATOM 0 HE ARG A 18 8.599 -14.759 -13.298 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.129 -14.105 -13.369 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.009 -12.782 -14.535 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.440 -12.990 -14.855 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.898 -12.144 -15.385 1.00 0.00 H new ATOM 263 N LYS A 19 8.086 -15.328 -7.253 1.00 0.00 N ATOM 264 CA LYS A 19 7.264 -14.538 -6.364 1.00 0.00 C ATOM 265 C LYS A 19 8.156 -13.511 -5.709 1.00 0.00 C ATOM 266 O LYS A 19 7.692 -12.468 -5.261 1.00 0.00 O ATOM 267 CB LYS A 19 6.597 -15.366 -5.253 1.00 0.00 C ATOM 268 CG LYS A 19 7.591 -15.837 -4.191 1.00 0.00 C ATOM 269 CD LYS A 19 6.929 -16.687 -3.117 1.00 0.00 C ATOM 270 CE LYS A 19 7.885 -17.036 -1.974 1.00 0.00 C ATOM 271 NZ LYS A 19 7.190 -17.848 -0.949 1.00 0.00 N ATOM 0 H LYS A 19 8.271 -16.282 -6.942 1.00 0.00 H new ATOM 0 HA LYS A 19 6.466 -14.093 -6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.819 -14.769 -4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.107 -16.233 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.384 -16.412 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.061 -14.970 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.067 -16.153 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.554 -17.607 -3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.742 -17.586 -2.363 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.271 -16.122 -1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.878 -18.176 -0.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.462 -17.270 -0.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.741 -18.669 -1.402 1.00 0.00 H new ATOM 285 N GLN A 20 9.473 -13.803 -5.640 1.00 0.00 N ATOM 286 CA GLN A 20 10.390 -12.871 -5.022 1.00 0.00 C ATOM 287 C GLN A 20 10.505 -11.671 -5.933 1.00 0.00 C ATOM 288 O GLN A 20 10.529 -10.530 -5.474 1.00 0.00 O ATOM 289 CB GLN A 20 11.804 -13.450 -4.818 1.00 0.00 C ATOM 290 CG GLN A 20 11.841 -14.546 -3.741 1.00 0.00 C ATOM 291 CD GLN A 20 13.222 -15.187 -3.758 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.886 -15.230 -4.788 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.666 -15.702 -2.584 1.00 0.00 N ATOM 0 H GLN A 20 9.899 -14.657 -5.999 1.00 0.00 H new ATOM 0 HA GLN A 20 9.996 -12.623 -4.037 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.165 -13.860 -5.761 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.485 -12.647 -4.538 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.632 -14.121 -2.759 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.073 -15.294 -3.934 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.082 -15.646 -1.749 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.583 -16.145 -2.536 1.00 0.00 H new ATOM 302 N GLY A 21 10.579 -11.919 -7.261 1.00 0.00 N ATOM 303 CA GLY A 21 10.698 -10.821 -8.201 1.00 0.00 C ATOM 304 C GLY A 21 9.359 -10.145 -8.283 1.00 0.00 C ATOM 305 O GLY A 21 9.265 -8.921 -8.216 1.00 0.00 O ATOM 0 H GLY A 21 10.558 -12.848 -7.681 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.463 -10.117 -7.872 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.002 -11.188 -9.181 1.00 0.00 H new ATOM 309 N CYS A 22 8.284 -10.948 -8.431 1.00 0.00 N ATOM 310 CA CYS A 22 6.959 -10.378 -8.528 1.00 0.00 C ATOM 311 C CYS A 22 6.247 -10.703 -7.262 1.00 0.00 C ATOM 312 O CYS A 22 5.552 -11.709 -7.171 1.00 0.00 O ATOM 313 CB CYS A 22 6.137 -10.943 -9.693 1.00 0.00 C ATOM 314 SG CYS A 22 6.853 -10.481 -11.289 1.00 0.00 S ATOM 0 H CYS A 22 8.322 -11.966 -8.483 1.00 0.00 H new ATOM 0 HA CYS A 22 7.066 -9.307 -8.701 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.090 -12.029 -9.614 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.113 -10.574 -9.631 1.00 0.00 H new ATOM 319 N GLN A 23 6.402 -9.836 -6.250 1.00 0.00 N ATOM 320 CA GLN A 23 5.753 -10.076 -4.985 1.00 0.00 C ATOM 321 C GLN A 23 4.515 -9.213 -4.939 1.00 0.00 C ATOM 322 O GLN A 23 3.543 -9.538 -4.261 1.00 0.00 O ATOM 323 CB GLN A 23 6.639 -9.711 -3.777 1.00 0.00 C ATOM 324 CG GLN A 23 6.567 -8.218 -3.414 1.00 0.00 C ATOM 325 CD GLN A 23 7.771 -7.878 -2.552 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.695 -7.887 -1.329 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.916 -7.567 -3.208 1.00 0.00 N ATOM 0 H GLN A 23 6.962 -8.984 -6.295 1.00 0.00 H new ATOM 0 HA GLN A 23 5.529 -11.141 -4.916 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.333 -10.305 -2.916 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.673 -9.977 -3.997 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.562 -7.608 -4.317 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.643 -8.002 -2.878 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.937 -7.571 -4.228 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.757 -7.329 -2.682 1.00 0.00 H new ATOM 336 N LYS A 24 4.540 -8.086 -5.674 1.00 0.00 N ATOM 337 CA LYS A 24 3.400 -7.190 -5.682 1.00 0.00 C ATOM 338 C LYS A 24 2.287 -7.858 -6.453 1.00 0.00 C ATOM 339 O LYS A 24 1.116 -7.740 -6.099 1.00 0.00 O ATOM 340 CB LYS A 24 3.696 -5.839 -6.359 1.00 0.00 C ATOM 341 CG LYS A 24 2.504 -4.883 -6.310 1.00 0.00 C ATOM 342 CD LYS A 24 2.807 -3.539 -6.976 1.00 0.00 C ATOM 343 CE LYS A 24 1.615 -2.583 -6.931 1.00 0.00 C ATOM 344 NZ LYS A 24 1.960 -1.298 -7.579 1.00 0.00 N ATOM 0 H LYS A 24 5.325 -7.790 -6.254 1.00 0.00 H new ATOM 0 HA LYS A 24 3.135 -6.989 -4.644 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.552 -5.372 -5.871 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.976 -6.011 -7.398 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.650 -5.346 -6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.219 -4.715 -5.271 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.660 -3.075 -6.480 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.095 -3.708 -8.014 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.760 -3.034 -7.435 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.320 -2.408 -5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.140 -0.659 -7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.762 -0.862 -7.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.220 -1.468 -8.571 1.00 0.00 H new ATOM 358 N THR A 25 2.644 -8.583 -7.531 1.00 0.00 N ATOM 359 CA THR A 25 1.625 -9.237 -8.340 1.00 0.00 C ATOM 360 C THR A 25 1.217 -10.502 -7.633 1.00 0.00 C ATOM 361 O THR A 25 0.147 -11.049 -7.888 1.00 0.00 O ATOM 362 CB THR A 25 2.106 -9.604 -9.736 1.00 0.00 C ATOM 363 OG1 THR A 25 1.026 -9.518 -10.662 1.00 0.00 O ATOM 364 CG2 THR A 25 2.672 -11.037 -9.715 1.00 0.00 C ATOM 0 H THR A 25 3.604 -8.722 -7.847 1.00 0.00 H new ATOM 0 HA THR A 25 0.799 -8.536 -8.459 1.00 0.00 H new ATOM 0 HB THR A 25 2.887 -8.910 -10.047 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.344 -9.754 -11.558 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.018 -11.306 -10.713 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.506 -11.089 -9.015 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.892 -11.732 -9.402 1.00 0.00 H new ATOM 372 N CYS A 26 2.076 -10.992 -6.723 1.00 0.00 N ATOM 373 CA CYS A 26 1.759 -12.205 -6.012 1.00 0.00 C ATOM 374 C CYS A 26 0.794 -11.835 -4.906 1.00 0.00 C ATOM 375 O CYS A 26 -0.092 -12.608 -4.558 1.00 0.00 O ATOM 376 CB CYS A 26 2.996 -12.875 -5.378 1.00 0.00 C ATOM 377 SG CYS A 26 2.803 -14.695 -5.229 1.00 0.00 S ATOM 0 H CYS A 26 2.970 -10.566 -6.478 1.00 0.00 H new ATOM 0 HA CYS A 26 1.339 -12.918 -6.721 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.876 -12.653 -5.982 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.171 -12.448 -4.390 1.00 0.00 H new ATOM 382 N GLY A 27 0.961 -10.620 -4.334 1.00 0.00 N ATOM 383 CA GLY A 27 0.073 -10.190 -3.272 1.00 0.00 C ATOM 384 C GLY A 27 0.788 -10.403 -1.974 1.00 0.00 C ATOM 385 O GLY A 27 0.192 -10.314 -0.905 1.00 0.00 O ATOM 0 H GLY A 27 1.685 -9.950 -4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.192 -9.140 -3.396 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.857 -10.759 -3.296 1.00 0.00 H new ATOM 389 N LEU A 28 2.105 -10.694 -2.048 1.00 0.00 N ATOM 390 CA LEU A 28 2.870 -10.913 -0.838 1.00 0.00 C ATOM 391 C LEU A 28 2.905 -9.608 -0.090 1.00 0.00 C ATOM 392 O LEU A 28 2.816 -9.578 1.135 1.00 0.00 O ATOM 393 CB LEU A 28 4.325 -11.343 -1.104 1.00 0.00 C ATOM 394 CG LEU A 28 4.423 -12.762 -1.679 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.848 -13.067 -2.166 1.00 0.00 C ATOM 396 CD2 LEU A 28 3.943 -13.813 -0.663 1.00 0.00 C ATOM 0 H LEU A 28 2.634 -10.777 -2.916 1.00 0.00 H new ATOM 0 HA LEU A 28 2.391 -11.718 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.787 -10.641 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.891 -11.291 -0.174 1.00 0.00 H new ATOM 0 HG LEU A 28 3.760 -12.814 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.886 -14.079 -2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.126 -12.357 -2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.544 -12.982 -1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.025 -14.807 -1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.560 -13.760 0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.903 -13.617 -0.401 1.00 0.00 H new ATOM 408 N CYS A 29 3.039 -8.491 -0.833 1.00 0.00 N ATOM 409 CA CYS A 29 3.083 -7.197 -0.195 1.00 0.00 C ATOM 410 C CYS A 29 2.383 -6.211 -1.133 1.00 0.00 C ATOM 411 O CYS A 29 1.395 -5.571 -0.687 1.00 0.00 O ATOM 412 CB CYS A 29 4.518 -6.684 0.054 1.00 0.00 C ATOM 413 SG CYS A 29 4.512 -5.110 0.961 1.00 0.00 S ATOM 414 OXT CYS A 29 2.832 -6.090 -2.306 1.00 0.00 O ATOM 0 H CYS A 29 3.116 -8.475 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 29 2.602 -7.284 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.079 -7.429 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.030 -6.554 -0.899 1.00 0.00 H new TER 419 CYS A 29