USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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+ 140:sc= 0.257 (180deg=0.0433) USER MOD Single : A 3 ASN : amide:sc= -0.468 X(o=-0.47,f=-0.59) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0368 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 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0711 K(o=-0.071,f=-1.7!) 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 4.881 -1.902 -0.957 1.00 0.00 N ATOM 2 CA CYS A 1 5.933 -2.690 -1.670 1.00 0.00 C ATOM 3 C CYS A 1 5.668 -2.683 -3.151 1.00 0.00 C ATOM 4 O CYS A 1 4.623 -2.222 -3.607 1.00 0.00 O ATOM 5 CB CYS A 1 5.928 -4.157 -1.188 1.00 0.00 C ATOM 6 SG CYS A 1 6.220 -4.270 0.604 1.00 0.00 S ATOM 0 H1 CYS A 1 4.621 -2.388 -0.075 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.248 -0.955 -0.735 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.041 -1.814 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 1 6.899 -2.232 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.971 -4.618 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.697 -4.718 -1.719 1.00 0.00 H new ATOM 13 N GLU A 2 6.630 -3.204 -3.937 1.00 0.00 N ATOM 14 CA GLU A 2 6.457 -3.237 -5.364 1.00 0.00 C ATOM 15 C GLU A 2 7.304 -4.359 -5.879 1.00 0.00 C ATOM 16 O GLU A 2 8.141 -4.903 -5.158 1.00 0.00 O ATOM 17 CB GLU A 2 6.899 -1.936 -6.069 1.00 0.00 C ATOM 18 CG GLU A 2 8.414 -1.688 -5.959 1.00 0.00 C ATOM 19 CD GLU A 2 8.723 -0.324 -6.562 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.770 0.336 -7.057 1.00 0.00 O ATOM 21 OE2 GLU A 2 9.916 0.078 -6.532 1.00 0.00 O ATOM 0 H GLU A 2 7.509 -3.595 -3.598 1.00 0.00 H new ATOM 0 HA GLU A 2 5.395 -3.364 -5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.618 -1.984 -7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.364 -1.092 -5.634 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.729 -1.722 -4.916 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.965 -2.468 -6.484 1.00 0.00 H new ATOM 28 N ASN A 3 7.098 -4.734 -7.159 1.00 0.00 N ATOM 29 CA ASN A 3 7.874 -5.805 -7.731 1.00 0.00 C ATOM 30 C ASN A 3 9.204 -5.216 -8.134 1.00 0.00 C ATOM 31 O ASN A 3 9.316 -4.015 -8.379 1.00 0.00 O ATOM 32 CB ASN A 3 7.220 -6.447 -8.982 1.00 0.00 C ATOM 33 CG ASN A 3 6.389 -5.445 -9.783 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.842 -4.348 -10.087 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.131 -5.839 -10.131 1.00 0.00 N ATOM 0 H ASN A 3 6.414 -4.311 -7.786 1.00 0.00 H new ATOM 0 HA ASN A 3 7.961 -6.596 -6.987 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.998 -6.864 -9.622 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.584 -7.276 -8.671 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.529 -5.211 -10.664 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.792 -6.761 -9.858 1.00 0.00 H new ATOM 42 N THR A 4 10.251 -6.071 -8.206 1.00 0.00 N ATOM 43 CA THR A 4 11.567 -5.580 -8.575 1.00 0.00 C ATOM 44 C THR A 4 11.794 -5.909 -10.030 1.00 0.00 C ATOM 45 O THR A 4 12.818 -5.544 -10.604 1.00 0.00 O ATOM 46 CB THR A 4 12.685 -6.212 -7.775 1.00 0.00 C ATOM 47 OG1 THR A 4 12.651 -7.632 -7.918 1.00 0.00 O ATOM 48 CG2 THR A 4 12.515 -5.824 -6.300 1.00 0.00 C ATOM 0 H THR A 4 10.199 -7.072 -8.017 1.00 0.00 H new ATOM 0 HA THR A 4 11.586 -4.509 -8.375 1.00 0.00 H new ATOM 0 HB THR A 4 13.648 -5.855 -8.141 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.380 -8.031 -7.398 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.315 -6.273 -5.711 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.557 -4.739 -6.202 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.552 -6.184 -5.938 1.00 0.00 H new ATOM 56 N ILE A 5 10.827 -6.612 -10.657 1.00 0.00 N ATOM 57 CA ILE A 5 10.982 -6.962 -12.054 1.00 0.00 C ATOM 58 C ILE A 5 9.689 -6.635 -12.741 1.00 0.00 C ATOM 59 O ILE A 5 8.660 -6.438 -12.097 1.00 0.00 O ATOM 60 CB ILE A 5 11.278 -8.424 -12.278 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.171 -9.301 -11.659 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.660 -8.723 -11.676 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.323 -10.776 -12.021 1.00 0.00 C ATOM 0 H ILE A 5 9.962 -6.933 -10.221 1.00 0.00 H new ATOM 0 HA ILE A 5 11.831 -6.402 -12.447 1.00 0.00 H new ATOM 0 HB ILE A 5 11.295 -8.657 -13.343 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.190 -9.193 -10.575 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.198 -8.945 -11.998 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.901 -9.776 -11.824 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.412 -8.106 -12.168 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.648 -8.500 -10.609 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.518 -11.349 -11.560 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.276 -10.892 -13.104 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.283 -11.143 -11.658 1.00 0.00 H new ATOM 75 N SER A 6 9.727 -6.568 -14.092 1.00 0.00 N ATOM 76 CA SER A 6 8.529 -6.257 -14.840 1.00 0.00 C ATOM 77 C SER A 6 8.089 -7.526 -15.512 1.00 0.00 C ATOM 78 O SER A 6 8.718 -8.573 -15.363 1.00 0.00 O ATOM 79 CB SER A 6 8.747 -5.188 -15.929 1.00 0.00 C ATOM 80 OG SER A 6 7.500 -4.625 -16.321 1.00 0.00 O ATOM 0 H SER A 6 10.561 -6.724 -14.657 1.00 0.00 H new ATOM 0 HA SER A 6 7.790 -5.857 -14.145 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.406 -4.405 -15.554 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.241 -5.633 -16.793 1.00 0.00 H new ATOM 0 HG SER A 6 7.650 -3.946 -17.012 1.00 0.00 H new ATOM 86 N GLY A 7 6.976 -7.450 -16.285 1.00 0.00 N ATOM 87 CA GLY A 7 6.482 -8.629 -16.965 1.00 0.00 C ATOM 88 C GLY A 7 5.909 -9.528 -15.916 1.00 0.00 C ATOM 89 O GLY A 7 5.981 -10.751 -16.020 1.00 0.00 O ATOM 0 H GLY A 7 6.431 -6.601 -16.438 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.723 -8.361 -17.700 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.286 -9.129 -17.505 1.00 0.00 H new ATOM 93 N CYS A 8 5.317 -8.923 -14.868 1.00 0.00 N ATOM 94 CA CYS A 8 4.744 -9.708 -13.804 1.00 0.00 C ATOM 95 C CYS A 8 3.409 -10.203 -14.272 1.00 0.00 C ATOM 96 O CYS A 8 2.721 -9.542 -15.046 1.00 0.00 O ATOM 97 CB CYS A 8 4.526 -8.913 -12.506 1.00 0.00 C ATOM 98 SG CYS A 8 6.099 -8.548 -11.689 1.00 0.00 S ATOM 0 H CYS A 8 5.233 -7.913 -14.753 1.00 0.00 H new ATOM 0 HA CYS A 8 5.443 -10.513 -13.577 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.005 -7.982 -12.730 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.886 -9.482 -11.831 1.00 0.00 H new ATOM 103 N SER A 9 3.020 -11.402 -13.795 1.00 0.00 N ATOM 104 CA SER A 9 1.751 -11.965 -14.181 1.00 0.00 C ATOM 105 C SER A 9 1.174 -12.601 -12.950 1.00 0.00 C ATOM 106 O SER A 9 1.890 -12.894 -11.998 1.00 0.00 O ATOM 107 CB SER A 9 1.864 -13.048 -15.271 1.00 0.00 C ATOM 108 OG SER A 9 2.403 -12.489 -16.461 1.00 0.00 O ATOM 0 H SER A 9 3.569 -11.976 -13.154 1.00 0.00 H new ATOM 0 HA SER A 9 1.134 -11.167 -14.594 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.500 -13.862 -14.922 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.882 -13.475 -15.473 1.00 0.00 H new ATOM 0 HG SER A 9 2.472 -13.185 -17.147 1.00 0.00 H new ATOM 114 N ARG A 10 -0.155 -12.829 -12.951 1.00 0.00 N ATOM 115 CA ARG A 10 -0.792 -13.438 -11.796 1.00 0.00 C ATOM 116 C ARG A 10 -0.326 -14.874 -11.721 1.00 0.00 C ATOM 117 O ARG A 10 -0.353 -15.495 -10.658 1.00 0.00 O ATOM 118 CB ARG A 10 -2.330 -13.437 -11.875 1.00 0.00 C ATOM 119 CG ARG A 10 -2.865 -14.348 -12.985 1.00 0.00 C ATOM 120 CD ARG A 10 -4.341 -14.081 -13.301 1.00 0.00 C ATOM 121 NE ARG A 10 -4.447 -12.746 -13.957 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.672 -12.172 -14.147 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.801 -12.821 -13.740 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.766 -10.950 -14.746 1.00 0.00 N ATOM 0 H ARG A 10 -0.783 -12.603 -13.723 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.514 -12.854 -10.918 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.739 -13.759 -10.917 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.680 -12.419 -12.045 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.271 -14.203 -13.888 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.743 -15.389 -12.687 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.735 -14.858 -13.956 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.935 -14.103 -12.387 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.604 -12.261 -14.264 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.731 -13.735 -13.294 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.715 -12.392 -13.882 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.922 -10.466 -15.052 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.680 -10.521 -14.888 1.00 0.00 H new ATOM 138 N ALA A 11 0.119 -15.428 -12.869 1.00 0.00 N ATOM 139 CA ALA A 11 0.580 -16.802 -12.886 1.00 0.00 C ATOM 140 C ALA A 11 1.979 -16.819 -12.310 1.00 0.00 C ATOM 141 O ALA A 11 2.543 -17.879 -12.052 1.00 0.00 O ATOM 142 CB ALA A 11 0.640 -17.407 -14.298 1.00 0.00 C ATOM 0 H ALA A 11 0.163 -14.946 -13.767 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.128 -17.398 -12.309 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.993 -18.437 -14.238 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.355 -17.390 -14.744 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.324 -16.824 -14.915 1.00 0.00 H new ATOM 148 N ASP A 12 2.561 -15.620 -12.095 1.00 0.00 N ATOM 149 CA ASP A 12 3.899 -15.549 -11.550 1.00 0.00 C ATOM 150 C ASP A 12 3.780 -15.740 -10.052 1.00 0.00 C ATOM 151 O ASP A 12 4.766 -15.993 -9.367 1.00 0.00 O ATOM 152 CB ASP A 12 4.589 -14.191 -11.808 1.00 0.00 C ATOM 153 CG ASP A 12 6.085 -14.339 -12.016 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.489 -15.268 -12.760 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.843 -13.523 -11.437 1.00 0.00 O ATOM 0 H ASP A 12 2.125 -14.719 -12.290 1.00 0.00 H new ATOM 0 HA ASP A 12 4.505 -16.315 -12.034 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.146 -13.721 -12.686 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.405 -13.526 -10.964 1.00 0.00 H new ATOM 160 N CYS A 13 2.541 -15.619 -9.526 1.00 0.00 N ATOM 161 CA CYS A 13 2.328 -15.785 -8.095 1.00 0.00 C ATOM 162 C CYS A 13 2.301 -17.262 -7.819 1.00 0.00 C ATOM 163 O CYS A 13 2.431 -17.695 -6.678 1.00 0.00 O ATOM 164 CB CYS A 13 0.986 -15.187 -7.608 1.00 0.00 C ATOM 165 SG CYS A 13 0.935 -15.002 -5.785 1.00 0.00 S ATOM 0 H CYS A 13 1.701 -15.412 -10.066 1.00 0.00 H new ATOM 0 HA CYS A 13 3.128 -15.263 -7.570 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.832 -14.214 -8.075 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.166 -15.828 -7.930 1.00 0.00 H new ATOM 170 N LEU A 14 2.129 -18.066 -8.881 1.00 0.00 N ATOM 171 CA LEU A 14 2.081 -19.496 -8.709 1.00 0.00 C ATOM 172 C LEU A 14 3.503 -20.006 -8.734 1.00 0.00 C ATOM 173 O LEU A 14 3.750 -21.194 -8.534 1.00 0.00 O ATOM 174 CB LEU A 14 1.294 -20.204 -9.821 1.00 0.00 C ATOM 175 CG LEU A 14 -0.201 -19.848 -9.793 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.878 -20.172 -11.127 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.919 -20.538 -8.620 1.00 0.00 C ATOM 0 H LEU A 14 2.024 -17.743 -9.843 1.00 0.00 H new ATOM 0 HA LEU A 14 1.575 -19.708 -7.767 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.712 -19.931 -10.790 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.411 -21.283 -9.716 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.278 -18.772 -9.639 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.934 -19.908 -11.073 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.402 -19.602 -11.925 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.781 -21.238 -11.335 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.974 -20.266 -8.629 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.822 -21.619 -8.720 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.469 -20.219 -7.680 1.00 0.00 H new ATOM 189 N LEU A 15 4.471 -19.095 -8.982 1.00 0.00 N ATOM 190 CA LEU A 15 5.854 -19.501 -9.016 1.00 0.00 C ATOM 191 C LEU A 15 6.461 -19.080 -7.707 1.00 0.00 C ATOM 192 O LEU A 15 6.193 -17.995 -7.207 1.00 0.00 O ATOM 193 CB LEU A 15 6.653 -18.851 -10.154 1.00 0.00 C ATOM 194 CG LEU A 15 6.211 -19.347 -11.540 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.872 -18.536 -12.664 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.480 -20.854 -11.707 1.00 0.00 C ATOM 0 H LEU A 15 4.306 -18.103 -9.155 1.00 0.00 H new ATOM 0 HA LEU A 15 5.892 -20.577 -9.183 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.535 -17.769 -10.104 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.713 -19.063 -10.017 1.00 0.00 H new ATOM 0 HG LEU A 15 5.134 -19.193 -11.614 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.537 -18.913 -13.630 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.593 -17.487 -12.568 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.955 -18.631 -12.593 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.156 -21.174 -12.698 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.547 -21.048 -11.594 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.928 -21.408 -10.948 1.00 0.00 H new ATOM 208 N THR A 16 7.311 -19.955 -7.127 1.00 0.00 N ATOM 209 CA THR A 16 7.928 -19.640 -5.851 1.00 0.00 C ATOM 210 C THR A 16 9.304 -19.069 -6.121 1.00 0.00 C ATOM 211 O THR A 16 9.889 -18.411 -5.265 1.00 0.00 O ATOM 212 CB THR A 16 8.097 -20.854 -4.962 1.00 0.00 C ATOM 213 OG1 THR A 16 6.839 -21.494 -4.768 1.00 0.00 O ATOM 214 CG2 THR A 16 8.675 -20.406 -3.614 1.00 0.00 C ATOM 0 H THR A 16 7.571 -20.859 -7.521 1.00 0.00 H new ATOM 0 HA THR A 16 7.275 -18.936 -5.335 1.00 0.00 H new ATOM 0 HB THR A 16 8.777 -21.564 -5.433 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.957 -22.279 -4.193 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.801 -21.273 -2.966 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.642 -19.929 -3.773 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.994 -19.697 -3.144 1.00 0.00 H new ATOM 222 N HIS A 17 9.841 -19.309 -7.331 1.00 0.00 N ATOM 223 CA HIS A 17 11.170 -18.806 -7.645 1.00 0.00 C ATOM 224 C HIS A 17 11.016 -17.520 -8.422 1.00 0.00 C ATOM 225 O HIS A 17 11.990 -16.985 -8.944 1.00 0.00 O ATOM 226 CB HIS A 17 11.999 -19.779 -8.501 1.00 0.00 C ATOM 227 CG HIS A 17 12.385 -21.033 -7.771 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.644 -21.140 -7.186 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.667 -22.174 -7.560 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.647 -22.345 -6.641 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.485 -23.003 -6.837 1.00 0.00 N ATOM 0 H HIS A 17 9.385 -19.832 -8.079 1.00 0.00 H new ATOM 0 HA HIS A 17 11.696 -18.666 -6.701 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.428 -20.046 -9.390 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.902 -19.273 -8.842 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.661 -22.381 -7.894 1.00 0.00 H new ATOM 0 HE1 HIS A 17 14.486 -22.757 -6.099 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.258 -23.942 -6.509 1.00 0.00 H new ATOM 239 N ARG A 18 9.776 -16.996 -8.510 1.00 0.00 N ATOM 240 CA ARG A 18 9.569 -15.765 -9.244 1.00 0.00 C ATOM 241 C ARG A 18 8.695 -14.863 -8.402 1.00 0.00 C ATOM 242 O ARG A 18 8.477 -13.701 -8.745 1.00 0.00 O ATOM 243 CB ARG A 18 8.867 -15.976 -10.589 1.00 0.00 C ATOM 244 CG ARG A 18 9.798 -16.566 -11.654 1.00 0.00 C ATOM 245 CD ARG A 18 10.636 -15.494 -12.362 1.00 0.00 C ATOM 246 NE ARG A 18 9.726 -14.674 -13.213 1.00 0.00 N ATOM 247 CZ ARG A 18 10.236 -13.688 -14.011 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.581 -13.455 -14.031 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.401 -12.937 -14.788 1.00 0.00 N ATOM 0 H ARG A 18 8.939 -17.401 -8.092 1.00 0.00 H new ATOM 0 HA ARG A 18 10.550 -15.335 -9.448 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.014 -16.640 -10.449 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.474 -15.023 -10.943 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.463 -17.293 -11.188 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.204 -17.105 -12.393 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.142 -14.864 -11.631 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.410 -15.959 -12.972 1.00 0.00 H new ATOM 0 HE ARG A 18 8.721 -14.849 -13.200 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.205 -14.016 -13.451 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.962 -12.720 -14.626 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.396 -13.112 -14.773 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.782 -12.202 -15.383 1.00 0.00 H new ATOM 263 N LYS A 19 8.175 -15.390 -7.268 1.00 0.00 N ATOM 264 CA LYS A 19 7.325 -14.582 -6.420 1.00 0.00 C ATOM 265 C LYS A 19 8.194 -13.535 -5.765 1.00 0.00 C ATOM 266 O LYS A 19 7.711 -12.487 -5.349 1.00 0.00 O ATOM 267 CB LYS A 19 6.633 -15.388 -5.309 1.00 0.00 C ATOM 268 CG LYS A 19 7.609 -15.864 -4.230 1.00 0.00 C ATOM 269 CD LYS A 19 6.931 -16.728 -3.177 1.00 0.00 C ATOM 270 CE LYS A 19 7.870 -17.097 -2.028 1.00 0.00 C ATOM 271 NZ LYS A 19 7.166 -17.942 -1.038 1.00 0.00 N ATOM 0 H LYS A 19 8.334 -16.344 -6.943 1.00 0.00 H new ATOM 0 HA LYS A 19 6.542 -14.154 -7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.859 -14.774 -4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.134 -16.252 -5.749 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.415 -16.430 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.064 -14.999 -3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.066 -16.198 -2.779 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.559 -17.640 -3.645 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.739 -17.628 -2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.239 -16.192 -1.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.816 -18.185 -0.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.351 -17.422 -0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.835 -18.814 -1.498 1.00 0.00 H new ATOM 285 N GLN A 20 9.509 -13.817 -5.659 1.00 0.00 N ATOM 286 CA GLN A 20 10.406 -12.868 -5.039 1.00 0.00 C ATOM 287 C GLN A 20 10.535 -11.684 -5.970 1.00 0.00 C ATOM 288 O GLN A 20 10.565 -10.536 -5.532 1.00 0.00 O ATOM 289 CB GLN A 20 11.817 -13.435 -4.790 1.00 0.00 C ATOM 290 CG GLN A 20 11.833 -14.508 -3.690 1.00 0.00 C ATOM 291 CD GLN A 20 13.217 -15.140 -3.659 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.907 -15.202 -4.671 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.635 -15.624 -2.463 1.00 0.00 N ATOM 0 H GLN A 20 9.948 -14.676 -5.991 1.00 0.00 H new ATOM 0 HA GLN A 20 9.988 -12.603 -4.068 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.202 -13.862 -5.716 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.488 -12.622 -4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.597 -14.064 -2.723 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.074 -15.265 -3.887 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.030 -15.553 -1.645 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.554 -16.059 -2.382 1.00 0.00 H new ATOM 302 N GLY A 21 10.619 -11.957 -7.295 1.00 0.00 N ATOM 303 CA GLY A 21 10.755 -10.877 -8.253 1.00 0.00 C ATOM 304 C GLY A 21 9.434 -10.164 -8.332 1.00 0.00 C ATOM 305 O GLY A 21 9.374 -8.935 -8.270 1.00 0.00 O ATOM 0 H GLY A 21 10.594 -12.894 -7.698 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.542 -10.189 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.038 -11.267 -9.231 1.00 0.00 H new ATOM 309 N CYS A 22 8.335 -10.935 -8.472 1.00 0.00 N ATOM 310 CA CYS A 22 7.027 -10.324 -8.565 1.00 0.00 C ATOM 311 C CYS A 22 6.303 -10.638 -7.303 1.00 0.00 C ATOM 312 O CYS A 22 5.604 -11.641 -7.208 1.00 0.00 O ATOM 313 CB CYS A 22 6.188 -10.853 -9.736 1.00 0.00 C ATOM 314 SG CYS A 22 6.897 -10.363 -11.329 1.00 0.00 S ATOM 0 H CYS A 22 8.342 -11.954 -8.520 1.00 0.00 H new ATOM 0 HA CYS A 22 7.168 -9.255 -8.728 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.128 -11.940 -9.681 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.169 -10.473 -9.657 1.00 0.00 H new ATOM 319 N GLN A 23 6.453 -9.764 -6.294 1.00 0.00 N ATOM 320 CA GLN A 23 5.795 -9.992 -5.032 1.00 0.00 C ATOM 321 C GLN A 23 4.559 -9.123 -4.998 1.00 0.00 C ATOM 322 O GLN A 23 3.586 -9.435 -4.317 1.00 0.00 O ATOM 323 CB GLN A 23 6.674 -9.624 -3.822 1.00 0.00 C ATOM 324 CG GLN A 23 6.574 -8.136 -3.443 1.00 0.00 C ATOM 325 CD GLN A 23 7.782 -7.778 -2.595 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.748 -7.878 -1.374 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.880 -7.347 -3.261 1.00 0.00 N ATOM 0 H GLN A 23 7.016 -8.915 -6.341 1.00 0.00 H new ATOM 0 HA GLN A 23 5.566 -11.055 -4.958 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.380 -10.233 -2.967 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.713 -9.868 -4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.543 -7.517 -4.340 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.653 -7.946 -2.892 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.865 -7.279 -4.279 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.722 -7.091 -2.745 1.00 0.00 H new ATOM 336 N LYS A 24 4.588 -8.007 -5.751 1.00 0.00 N ATOM 337 CA LYS A 24 3.450 -7.106 -5.772 1.00 0.00 C ATOM 338 C LYS A 24 2.333 -7.785 -6.523 1.00 0.00 C ATOM 339 O LYS A 24 1.164 -7.658 -6.166 1.00 0.00 O ATOM 340 CB LYS A 24 3.748 -5.771 -6.480 1.00 0.00 C ATOM 341 CG LYS A 24 2.550 -4.819 -6.470 1.00 0.00 C ATOM 342 CD LYS A 24 2.849 -3.495 -7.176 1.00 0.00 C ATOM 343 CE LYS A 24 1.648 -2.547 -7.177 1.00 0.00 C ATOM 344 NZ LYS A 24 1.990 -1.283 -7.867 1.00 0.00 N ATOM 0 H LYS A 24 5.374 -7.723 -6.336 1.00 0.00 H new ATOM 0 HA LYS A 24 3.191 -6.882 -4.737 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.595 -5.288 -5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.042 -5.968 -7.511 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.702 -5.302 -6.955 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.257 -4.620 -5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.692 -3.008 -6.686 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.151 -3.695 -8.204 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.802 -3.022 -7.673 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.341 -2.338 -6.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.165 -0.649 -7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.784 -0.824 -7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.262 -1.487 -8.850 1.00 0.00 H new ATOM 358 N THR A 25 2.683 -8.531 -7.587 1.00 0.00 N ATOM 359 CA THR A 25 1.660 -9.195 -8.376 1.00 0.00 C ATOM 360 C THR A 25 1.257 -10.451 -7.649 1.00 0.00 C ATOM 361 O THR A 25 0.179 -10.995 -7.881 1.00 0.00 O ATOM 362 CB THR A 25 2.133 -9.583 -9.770 1.00 0.00 C ATOM 363 OG1 THR A 25 1.044 -9.524 -10.688 1.00 0.00 O ATOM 364 CG2 THR A 25 2.714 -11.010 -9.730 1.00 0.00 C ATOM 0 H THR A 25 3.641 -8.680 -7.904 1.00 0.00 H new ATOM 0 HA THR A 25 0.833 -8.496 -8.498 1.00 0.00 H new ATOM 0 HB THR A 25 2.904 -8.887 -10.099 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.357 -9.773 -11.583 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.054 -11.292 -10.726 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.555 -11.041 -9.037 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.944 -11.707 -9.398 1.00 0.00 H new ATOM 372 N CYS A 26 2.126 -10.935 -6.748 1.00 0.00 N ATOM 373 CA CYS A 26 1.813 -12.137 -6.017 1.00 0.00 C ATOM 374 C CYS A 26 0.873 -11.748 -4.896 1.00 0.00 C ATOM 375 O CYS A 26 -0.046 -12.487 -4.558 1.00 0.00 O ATOM 376 CB CYS A 26 3.055 -12.812 -5.403 1.00 0.00 C ATOM 377 SG CYS A 26 2.851 -14.630 -5.241 1.00 0.00 S ATOM 0 H CYS A 26 3.027 -10.512 -6.523 1.00 0.00 H new ATOM 0 HA CYS A 26 1.372 -12.853 -6.710 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.925 -12.600 -6.024 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.252 -12.382 -4.421 1.00 0.00 H new ATOM 382 N GLY A 27 1.102 -10.555 -4.296 1.00 0.00 N ATOM 383 CA GLY A 27 0.243 -10.108 -3.219 1.00 0.00 C ATOM 384 C GLY A 27 0.952 -10.399 -1.929 1.00 0.00 C ATOM 385 O GLY A 27 0.346 -10.386 -0.861 1.00 0.00 O ATOM 0 H GLY A 27 1.856 -9.915 -4.544 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.036 -9.042 -3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.717 -10.624 -3.254 1.00 0.00 H new ATOM 389 N LEU A 28 2.273 -10.671 -2.010 1.00 0.00 N ATOM 390 CA LEU A 28 3.032 -10.961 -0.810 1.00 0.00 C ATOM 391 C LEU A 28 3.041 -9.710 0.025 1.00 0.00 C ATOM 392 O LEU A 28 2.936 -9.764 1.248 1.00 0.00 O ATOM 393 CB LEU A 28 4.496 -11.355 -1.089 1.00 0.00 C ATOM 394 CG LEU A 28 4.621 -12.733 -1.752 1.00 0.00 C ATOM 395 CD1 LEU A 28 6.055 -12.989 -2.243 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.146 -13.854 -0.809 1.00 0.00 C ATOM 0 H LEU A 28 2.810 -10.692 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 28 2.560 -11.809 -0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.954 -10.604 -1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.053 -11.355 -0.152 1.00 0.00 H new ATOM 0 HG LEU A 28 3.968 -12.737 -2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.110 -13.973 -2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.331 -12.227 -2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.742 -12.948 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.247 -14.817 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.753 -13.849 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.101 -13.690 -0.546 1.00 0.00 H new ATOM 408 N CYS A 29 3.172 -8.545 -0.640 1.00 0.00 N ATOM 409 CA CYS A 29 3.191 -7.299 0.085 1.00 0.00 C ATOM 410 C CYS A 29 2.590 -6.236 -0.838 1.00 0.00 C ATOM 411 O CYS A 29 3.120 -6.066 -1.969 1.00 0.00 O ATOM 412 CB CYS A 29 4.613 -6.841 0.479 1.00 0.00 C ATOM 413 SG CYS A 29 4.586 -5.225 1.315 1.00 0.00 S ATOM 414 OXT CYS A 29 1.594 -5.586 -0.422 1.00 0.00 O ATOM 0 H CYS A 29 3.263 -8.460 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 29 2.631 -7.437 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.067 -7.584 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.237 -6.780 -0.413 1.00 0.00 H new TER 419 CYS A 29