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 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=-0.017) USER MOD Single : A 1 CYS N :NH3+ 151:sc= 0.171 (180deg=0.0291) USER MOD Single : A 3 ASN : amide:sc= -0.353 X(o=-0.35,f=-0.81) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0397 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= -0.0363 K(o=-0.036,f=-1.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.1) 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 4.861 -2.124 -1.270 1.00 0.00 N ATOM 2 CA CYS A 1 5.888 -3.052 -1.839 1.00 0.00 C ATOM 3 C CYS A 1 5.642 -3.253 -3.307 1.00 0.00 C ATOM 4 O CYS A 1 4.614 -3.794 -3.708 1.00 0.00 O ATOM 5 CB CYS A 1 5.813 -4.426 -1.150 1.00 0.00 C ATOM 6 SG CYS A 1 6.126 -4.294 0.638 1.00 0.00 S ATOM 0 H1 CYS A 1 4.706 -2.351 -0.267 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.195 -1.143 -1.355 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.968 -2.233 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 1 6.870 -2.608 -1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.829 -4.864 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.543 -5.100 -1.599 1.00 0.00 H new ATOM 13 N GLU A 2 6.603 -2.816 -4.144 1.00 0.00 N ATOM 14 CA GLU A 2 6.448 -2.971 -5.567 1.00 0.00 C ATOM 15 C GLU A 2 7.296 -4.125 -5.982 1.00 0.00 C ATOM 16 O GLU A 2 8.123 -4.617 -5.215 1.00 0.00 O ATOM 17 CB GLU A 2 6.898 -1.739 -6.370 1.00 0.00 C ATOM 18 CG GLU A 2 5.897 -0.589 -6.275 1.00 0.00 C ATOM 19 CD GLU A 2 6.528 0.653 -6.895 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.776 0.664 -7.063 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.767 1.606 -7.210 1.00 0.00 O ATOM 0 H GLU A 2 7.469 -2.365 -3.849 1.00 0.00 H new ATOM 0 HA GLU A 2 5.388 -3.118 -5.773 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.869 -1.404 -6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.030 -2.018 -7.415 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.975 -0.846 -6.796 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.634 -0.401 -5.234 1.00 0.00 H new ATOM 28 N ASN A 3 7.100 -4.589 -7.229 1.00 0.00 N ATOM 29 CA ASN A 3 7.877 -5.701 -7.718 1.00 0.00 C ATOM 30 C ASN A 3 9.222 -5.147 -8.127 1.00 0.00 C ATOM 31 O ASN A 3 9.360 -3.955 -8.398 1.00 0.00 O ATOM 32 CB ASN A 3 7.243 -6.410 -8.945 1.00 0.00 C ATOM 33 CG ASN A 3 6.412 -5.454 -9.800 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.842 -4.351 -10.118 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.180 -5.895 -10.182 1.00 0.00 N ATOM 0 H ASN A 3 6.422 -4.210 -7.890 1.00 0.00 H new ATOM 0 HA ASN A 3 7.940 -6.448 -6.926 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.032 -6.849 -9.556 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.612 -7.230 -8.602 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.580 -5.300 -10.753 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.858 -6.820 -9.897 1.00 0.00 H new ATOM 42 N THR A 4 10.252 -6.024 -8.176 1.00 0.00 N ATOM 43 CA THR A 4 11.578 -5.566 -8.549 1.00 0.00 C ATOM 44 C THR A 4 11.796 -5.902 -10.003 1.00 0.00 C ATOM 45 O THR A 4 12.822 -5.546 -10.583 1.00 0.00 O ATOM 46 CB THR A 4 12.684 -6.224 -7.750 1.00 0.00 C ATOM 47 OG1 THR A 4 12.617 -7.643 -7.894 1.00 0.00 O ATOM 48 CG2 THR A 4 12.522 -5.833 -6.275 1.00 0.00 C ATOM 0 H THR A 4 10.179 -7.020 -7.966 1.00 0.00 H new ATOM 0 HA THR A 4 11.621 -4.495 -8.351 1.00 0.00 H new ATOM 0 HB THR A 4 13.655 -5.889 -8.116 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.337 -8.059 -7.375 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.312 -6.299 -5.686 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.588 -4.749 -6.176 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.551 -6.172 -5.913 1.00 0.00 H new ATOM 56 N ILE A 5 10.822 -6.597 -10.625 1.00 0.00 N ATOM 57 CA ILE A 5 10.968 -6.953 -12.020 1.00 0.00 C ATOM 58 C ILE A 5 9.671 -6.634 -12.701 1.00 0.00 C ATOM 59 O ILE A 5 8.645 -6.437 -12.051 1.00 0.00 O ATOM 60 CB ILE A 5 11.269 -8.415 -12.241 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.181 -9.294 -11.592 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.665 -8.701 -11.666 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.351 -10.774 -11.927 1.00 0.00 C ATOM 0 H ILE A 5 9.956 -6.908 -10.185 1.00 0.00 H new ATOM 0 HA ILE A 5 11.812 -6.391 -12.420 1.00 0.00 H new ATOM 0 HB ILE A 5 11.265 -8.655 -13.304 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.210 -9.164 -10.510 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.199 -8.959 -11.927 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.910 -9.753 -11.812 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.403 -8.082 -12.177 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.674 -8.471 -10.601 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.560 -11.349 -11.446 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.294 -10.911 -13.007 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.320 -11.119 -11.568 1.00 0.00 H new ATOM 75 N SER A 6 9.699 -6.577 -14.054 1.00 0.00 N ATOM 76 CA SER A 6 8.497 -6.273 -14.795 1.00 0.00 C ATOM 77 C SER A 6 8.081 -7.537 -15.494 1.00 0.00 C ATOM 78 O SER A 6 8.729 -8.575 -15.365 1.00 0.00 O ATOM 79 CB SER A 6 8.696 -5.179 -15.861 1.00 0.00 C ATOM 80 OG SER A 6 7.438 -4.637 -16.250 1.00 0.00 O ATOM 0 H SER A 6 10.530 -6.736 -14.624 1.00 0.00 H new ATOM 0 HA SER A 6 7.751 -5.901 -14.093 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.334 -4.389 -15.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.205 -5.596 -16.730 1.00 0.00 H new ATOM 0 HG SER A 6 7.577 -3.942 -16.926 1.00 0.00 H new ATOM 86 N GLY A 7 6.970 -7.466 -16.269 1.00 0.00 N ATOM 87 CA GLY A 7 6.499 -8.639 -16.974 1.00 0.00 C ATOM 88 C GLY A 7 5.934 -9.567 -15.947 1.00 0.00 C ATOM 89 O GLY A 7 6.006 -10.786 -16.084 1.00 0.00 O ATOM 0 H GLY A 7 6.411 -6.624 -16.407 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.741 -8.369 -17.709 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.314 -9.116 -17.518 1.00 0.00 H new ATOM 93 N CYS A 8 5.347 -8.991 -14.878 1.00 0.00 N ATOM 94 CA CYS A 8 4.783 -9.806 -13.833 1.00 0.00 C ATOM 95 C CYS A 8 3.445 -10.290 -14.307 1.00 0.00 C ATOM 96 O CYS A 8 2.752 -9.608 -15.060 1.00 0.00 O ATOM 97 CB CYS A 8 4.571 -9.045 -12.514 1.00 0.00 C ATOM 98 SG CYS A 8 6.150 -8.692 -11.701 1.00 0.00 S ATOM 0 H CYS A 8 5.262 -7.985 -14.735 1.00 0.00 H new ATOM 0 HA CYS A 8 5.484 -10.616 -13.631 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.043 -8.112 -12.710 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.940 -9.634 -11.849 1.00 0.00 H new ATOM 103 N SER A 9 3.058 -11.501 -13.860 1.00 0.00 N ATOM 104 CA SER A 9 1.786 -12.054 -14.255 1.00 0.00 C ATOM 105 C SER A 9 1.177 -12.656 -13.022 1.00 0.00 C ATOM 106 O SER A 9 1.870 -12.928 -12.046 1.00 0.00 O ATOM 107 CB SER A 9 1.902 -13.161 -15.321 1.00 0.00 C ATOM 108 OG SER A 9 2.473 -12.635 -16.511 1.00 0.00 O ATOM 0 H SER A 9 3.610 -12.091 -13.237 1.00 0.00 H new ATOM 0 HA SER A 9 1.187 -11.255 -14.693 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.517 -13.977 -14.943 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.917 -13.576 -15.534 1.00 0.00 H new ATOM 0 HG SER A 9 2.544 -13.346 -17.182 1.00 0.00 H new ATOM 114 N ARG A 10 -0.153 -12.879 -13.050 1.00 0.00 N ATOM 115 CA ARG A 10 -0.819 -13.454 -11.896 1.00 0.00 C ATOM 116 C ARG A 10 -0.369 -14.893 -11.775 1.00 0.00 C ATOM 117 O ARG A 10 -0.399 -15.475 -10.692 1.00 0.00 O ATOM 118 CB ARG A 10 -2.352 -13.440 -12.010 1.00 0.00 C ATOM 119 CG ARG A 10 -2.860 -14.338 -13.125 1.00 0.00 C ATOM 120 CD ARG A 10 -4.364 -14.207 -13.340 1.00 0.00 C ATOM 121 NE ARG A 10 -4.751 -15.121 -14.437 1.00 0.00 N ATOM 122 CZ ARG A 10 -6.041 -15.147 -14.886 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.979 -14.332 -14.319 1.00 0.00 N ATOM 124 NH2 ARG A 10 -6.393 -15.989 -15.898 1.00 0.00 N ATOM 0 H ARG A 10 -0.761 -12.672 -13.843 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.554 -12.853 -11.026 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.787 -13.760 -11.063 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.691 -12.419 -12.187 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.341 -14.091 -14.051 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.619 -15.375 -12.891 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.903 -14.459 -12.426 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.625 -13.179 -13.591 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.053 -15.733 -14.859 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.717 -13.703 -13.560 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.942 -14.352 -14.655 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.693 -16.600 -16.320 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.356 -16.009 -16.233 1.00 0.00 H new ATOM 138 N ALA A 11 0.068 -15.490 -12.906 1.00 0.00 N ATOM 139 CA ALA A 11 0.516 -16.871 -12.876 1.00 0.00 C ATOM 140 C ALA A 11 1.898 -16.888 -12.263 1.00 0.00 C ATOM 141 O ALA A 11 2.413 -17.940 -11.896 1.00 0.00 O ATOM 142 CB ALA A 11 0.607 -17.513 -14.270 1.00 0.00 C ATOM 0 H ALA A 11 0.114 -15.040 -13.820 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.213 -17.444 -12.303 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.948 -18.544 -14.174 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.375 -17.498 -14.742 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.313 -16.953 -14.883 1.00 0.00 H new ATOM 148 N ASP A 12 2.522 -15.698 -12.142 1.00 0.00 N ATOM 149 CA ASP A 12 3.848 -15.625 -11.569 1.00 0.00 C ATOM 150 C ASP A 12 3.705 -15.825 -10.072 1.00 0.00 C ATOM 151 O ASP A 12 4.655 -16.195 -9.391 1.00 0.00 O ATOM 152 CB ASP A 12 4.539 -14.269 -11.808 1.00 0.00 C ATOM 153 CG ASP A 12 6.039 -14.357 -11.638 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.516 -14.135 -10.499 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.731 -14.648 -12.646 1.00 0.00 O ATOM 0 H ASP A 12 2.126 -14.803 -12.431 1.00 0.00 H new ATOM 0 HA ASP A 12 4.463 -16.388 -12.045 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.309 -13.918 -12.814 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.139 -13.531 -11.113 1.00 0.00 H new ATOM 160 N CYS A 13 2.487 -15.577 -9.542 1.00 0.00 N ATOM 161 CA CYS A 13 2.256 -15.740 -8.110 1.00 0.00 C ATOM 162 C CYS A 13 2.253 -17.220 -7.819 1.00 0.00 C ATOM 163 O CYS A 13 2.407 -17.640 -6.676 1.00 0.00 O ATOM 164 CB CYS A 13 0.897 -15.164 -7.649 1.00 0.00 C ATOM 165 SG CYS A 13 0.814 -14.964 -5.825 1.00 0.00 S ATOM 0 H CYS A 13 1.674 -15.271 -10.077 1.00 0.00 H new ATOM 0 HA CYS A 13 3.040 -15.201 -7.578 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.732 -14.198 -8.127 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.094 -15.824 -7.978 1.00 0.00 H new ATOM 170 N LEU A 14 2.075 -18.040 -8.870 1.00 0.00 N ATOM 171 CA LEU A 14 2.047 -19.471 -8.679 1.00 0.00 C ATOM 172 C LEU A 14 3.477 -19.964 -8.702 1.00 0.00 C ATOM 173 O LEU A 14 3.739 -21.148 -8.490 1.00 0.00 O ATOM 174 CB LEU A 14 1.267 -20.206 -9.779 1.00 0.00 C ATOM 175 CG LEU A 14 -0.230 -19.862 -9.756 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.903 -20.205 -11.088 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.943 -20.547 -8.578 1.00 0.00 C ATOM 0 H LEU A 14 1.952 -17.730 -9.834 1.00 0.00 H new ATOM 0 HA LEU A 14 1.546 -19.675 -7.733 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.683 -19.946 -10.753 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.393 -21.282 -9.655 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.316 -18.785 -9.613 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.961 -19.949 -11.037 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.431 -19.639 -11.891 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.797 -21.272 -11.285 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.001 -20.283 -8.590 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.837 -21.628 -8.668 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.497 -20.216 -7.640 1.00 0.00 H new ATOM 189 N LEU A 15 4.435 -19.046 -8.960 1.00 0.00 N ATOM 190 CA LEU A 15 5.825 -19.437 -8.992 1.00 0.00 C ATOM 191 C LEU A 15 6.423 -19.008 -7.683 1.00 0.00 C ATOM 192 O LEU A 15 6.194 -17.898 -7.219 1.00 0.00 O ATOM 193 CB LEU A 15 6.623 -18.771 -10.129 1.00 0.00 C ATOM 194 CG LEU A 15 6.063 -19.110 -11.519 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.823 -18.361 -12.626 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.068 -20.629 -11.769 1.00 0.00 C ATOM 0 H LEU A 15 4.259 -18.058 -9.142 1.00 0.00 H new ATOM 0 HA LEU A 15 5.875 -20.513 -9.161 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.613 -17.690 -9.991 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.664 -19.090 -10.073 1.00 0.00 H new ATOM 0 HG LEU A 15 5.026 -18.775 -11.546 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.403 -18.623 -13.597 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.730 -17.287 -12.468 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.876 -18.642 -12.599 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.666 -20.836 -12.761 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.089 -21.005 -11.706 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.452 -21.123 -11.018 1.00 0.00 H new ATOM 208 N THR A 16 7.224 -19.902 -7.060 1.00 0.00 N ATOM 209 CA THR A 16 7.826 -19.572 -5.792 1.00 0.00 C ATOM 210 C THR A 16 9.253 -19.163 -6.049 1.00 0.00 C ATOM 211 O THR A 16 9.978 -18.797 -5.127 1.00 0.00 O ATOM 212 CB THR A 16 7.847 -20.732 -4.830 1.00 0.00 C ATOM 213 OG1 THR A 16 8.566 -21.829 -5.396 1.00 0.00 O ATOM 214 CG2 THR A 16 6.402 -21.145 -4.530 1.00 0.00 C ATOM 0 H THR A 16 7.452 -20.829 -7.420 1.00 0.00 H new ATOM 0 HA THR A 16 7.232 -18.777 -5.342 1.00 0.00 H new ATOM 0 HB THR A 16 8.346 -20.437 -3.907 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.575 -22.576 -4.762 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.400 -21.984 -3.835 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.868 -20.305 -4.086 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.908 -21.440 -5.456 1.00 0.00 H new ATOM 222 N HIS A 17 9.683 -19.212 -7.326 1.00 0.00 N ATOM 223 CA HIS A 17 11.046 -18.840 -7.642 1.00 0.00 C ATOM 224 C HIS A 17 10.999 -17.551 -8.418 1.00 0.00 C ATOM 225 O HIS A 17 12.016 -17.088 -8.930 1.00 0.00 O ATOM 226 CB HIS A 17 11.776 -19.886 -8.501 1.00 0.00 C ATOM 227 CG HIS A 17 11.968 -21.201 -7.800 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.206 -21.521 -7.245 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.080 -22.216 -7.590 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.024 -22.720 -6.716 1.00 0.00 C ATOM 231 NE2 HIS A 17 11.767 -23.178 -6.898 1.00 0.00 N ATOM 0 H HIS A 17 9.114 -19.499 -8.123 1.00 0.00 H new ATOM 0 HA HIS A 17 11.592 -18.751 -6.703 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.211 -20.050 -9.419 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.750 -19.492 -8.792 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.048 -22.253 -7.905 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.795 -23.271 -6.197 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.398 -24.074 -6.579 1.00 0.00 H new ATOM 239 N ARG A 18 9.799 -16.940 -8.520 1.00 0.00 N ATOM 240 CA ARG A 18 9.683 -15.700 -9.254 1.00 0.00 C ATOM 241 C ARG A 18 8.829 -14.754 -8.434 1.00 0.00 C ATOM 242 O ARG A 18 8.748 -13.563 -8.730 1.00 0.00 O ATOM 243 CB ARG A 18 9.012 -15.870 -10.624 1.00 0.00 C ATOM 244 CG ARG A 18 9.975 -16.397 -11.690 1.00 0.00 C ATOM 245 CD ARG A 18 10.679 -15.270 -12.454 1.00 0.00 C ATOM 246 NE ARG A 18 9.651 -14.519 -13.235 1.00 0.00 N ATOM 247 CZ ARG A 18 10.035 -13.547 -14.117 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.360 -13.268 -14.290 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.095 -12.859 -14.825 1.00 0.00 N ATOM 0 H ARG A 18 8.931 -17.286 -8.110 1.00 0.00 H new ATOM 0 HA ARG A 18 10.691 -15.323 -9.425 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.170 -16.556 -10.529 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.607 -14.911 -10.948 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.723 -17.033 -11.217 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.426 -17.021 -12.395 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.191 -14.603 -11.760 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.438 -15.680 -13.121 1.00 0.00 H new ATOM 0 HE ARG A 18 8.661 -14.731 -13.110 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.063 -13.784 -13.762 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.647 -12.543 -14.948 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.105 -13.069 -14.697 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.382 -12.134 -15.483 1.00 0.00 H new ATOM 263 N LYS A 19 8.174 -15.283 -7.368 1.00 0.00 N ATOM 264 CA LYS A 19 7.333 -14.441 -6.542 1.00 0.00 C ATOM 265 C LYS A 19 8.226 -13.468 -5.813 1.00 0.00 C ATOM 266 O LYS A 19 7.775 -12.425 -5.350 1.00 0.00 O ATOM 267 CB LYS A 19 6.533 -15.230 -5.494 1.00 0.00 C ATOM 268 CG LYS A 19 7.432 -15.944 -4.484 1.00 0.00 C ATOM 269 CD LYS A 19 6.636 -16.781 -3.491 1.00 0.00 C ATOM 270 CE LYS A 19 7.529 -17.478 -2.464 1.00 0.00 C ATOM 271 NZ LYS A 19 6.708 -18.274 -1.524 1.00 0.00 N ATOM 0 H LYS A 19 8.222 -16.261 -7.083 1.00 0.00 H new ATOM 0 HA LYS A 19 6.616 -13.946 -7.197 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.866 -14.550 -4.964 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.905 -15.964 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.134 -16.586 -5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.023 -15.206 -3.942 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.922 -16.142 -2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.058 -17.530 -4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.242 -18.126 -2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.108 -16.737 -1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.328 -18.742 -0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.044 -17.647 -1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.174 -18.993 -2.053 1.00 0.00 H new ATOM 285 N GLN A 20 9.524 -13.804 -5.696 1.00 0.00 N ATOM 286 CA GLN A 20 10.442 -12.924 -5.009 1.00 0.00 C ATOM 287 C GLN A 20 10.569 -11.664 -5.837 1.00 0.00 C ATOM 288 O GLN A 20 10.619 -10.558 -5.301 1.00 0.00 O ATOM 289 CB GLN A 20 11.851 -13.523 -4.835 1.00 0.00 C ATOM 290 CG GLN A 20 11.873 -14.685 -3.831 1.00 0.00 C ATOM 291 CD GLN A 20 13.251 -15.329 -3.878 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.920 -15.318 -4.906 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.688 -15.909 -2.732 1.00 0.00 N ATOM 0 H GLN A 20 9.938 -14.661 -6.064 1.00 0.00 H new ATOM 0 HA GLN A 20 10.043 -12.743 -4.011 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.216 -13.874 -5.801 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.535 -12.744 -4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.657 -14.323 -2.826 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.103 -15.416 -4.079 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.101 -15.897 -1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.604 -16.357 -2.704 1.00 0.00 H new ATOM 302 N GLY A 21 10.624 -11.822 -7.180 1.00 0.00 N ATOM 303 CA GLY A 21 10.750 -10.666 -8.044 1.00 0.00 C ATOM 304 C GLY A 21 9.394 -10.028 -8.153 1.00 0.00 C ATOM 305 O GLY A 21 9.251 -8.814 -8.004 1.00 0.00 O ATOM 0 H GLY A 21 10.583 -12.720 -7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.473 -9.960 -7.636 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.114 -10.962 -9.028 1.00 0.00 H new ATOM 309 N CYS A 22 8.356 -10.852 -8.417 1.00 0.00 N ATOM 310 CA CYS A 22 7.016 -10.317 -8.547 1.00 0.00 C ATOM 311 C CYS A 22 6.300 -10.611 -7.274 1.00 0.00 C ATOM 312 O CYS A 22 5.580 -11.599 -7.167 1.00 0.00 O ATOM 313 CB CYS A 22 6.215 -10.948 -9.694 1.00 0.00 C ATOM 314 SG CYS A 22 6.917 -10.514 -11.305 1.00 0.00 S ATOM 0 H CYS A 22 8.433 -11.862 -8.539 1.00 0.00 H new ATOM 0 HA CYS A 22 7.100 -9.252 -8.761 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.205 -12.032 -9.580 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.179 -10.613 -9.644 1.00 0.00 H new ATOM 319 N GLN A 23 6.480 -9.737 -6.270 1.00 0.00 N ATOM 320 CA GLN A 23 5.832 -9.948 -5.000 1.00 0.00 C ATOM 321 C GLN A 23 4.588 -9.092 -4.973 1.00 0.00 C ATOM 322 O GLN A 23 3.621 -9.406 -4.286 1.00 0.00 O ATOM 323 CB GLN A 23 6.716 -9.552 -3.800 1.00 0.00 C ATOM 324 CG GLN A 23 6.565 -8.071 -3.409 1.00 0.00 C ATOM 325 CD GLN A 23 7.758 -7.679 -2.557 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.699 -7.714 -1.332 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.876 -7.293 -3.222 1.00 0.00 N ATOM 0 H GLN A 23 7.060 -8.899 -6.326 1.00 0.00 H new ATOM 0 HA GLN A 23 5.614 -11.012 -4.907 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.460 -10.177 -2.944 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.760 -9.755 -4.041 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.514 -7.446 -4.301 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.638 -7.917 -2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.883 -7.278 -4.242 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.709 -7.018 -2.702 1.00 0.00 H new ATOM 336 N LYS A 24 4.603 -7.982 -5.735 1.00 0.00 N ATOM 337 CA LYS A 24 3.455 -7.094 -5.761 1.00 0.00 C ATOM 338 C LYS A 24 2.347 -7.781 -6.525 1.00 0.00 C ATOM 339 O LYS A 24 1.175 -7.669 -6.172 1.00 0.00 O ATOM 340 CB LYS A 24 3.742 -5.750 -6.460 1.00 0.00 C ATOM 341 CG LYS A 24 2.527 -4.817 -6.461 1.00 0.00 C ATOM 342 CD LYS A 24 2.812 -3.488 -7.160 1.00 0.00 C ATOM 343 CE LYS A 24 1.595 -2.562 -7.174 1.00 0.00 C ATOM 344 NZ LYS A 24 1.922 -1.289 -7.856 1.00 0.00 N ATOM 0 H LYS A 24 5.384 -7.694 -6.324 1.00 0.00 H new ATOM 0 HA LYS A 24 3.187 -6.880 -4.726 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.575 -5.255 -5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.052 -5.938 -7.488 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.692 -5.313 -6.956 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.219 -4.625 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.640 -2.987 -6.658 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.130 -3.681 -8.185 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.764 -3.051 -7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.271 -2.362 -6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.086 -0.671 -7.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.701 -0.816 -7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.210 -1.484 -8.836 1.00 0.00 H new ATOM 358 N THR A 25 2.710 -8.515 -7.593 1.00 0.00 N ATOM 359 CA THR A 25 1.696 -9.183 -8.395 1.00 0.00 C ATOM 360 C THR A 25 1.266 -10.425 -7.660 1.00 0.00 C ATOM 361 O THR A 25 0.166 -10.931 -7.868 1.00 0.00 O ATOM 362 CB THR A 25 2.191 -9.591 -9.777 1.00 0.00 C ATOM 363 OG1 THR A 25 1.131 -9.488 -10.724 1.00 0.00 O ATOM 364 CG2 THR A 25 2.712 -11.040 -9.722 1.00 0.00 C ATOM 0 H THR A 25 3.671 -8.652 -7.906 1.00 0.00 H new ATOM 0 HA THR A 25 0.877 -8.478 -8.542 1.00 0.00 H new ATOM 0 HB THR A 25 2.999 -8.927 -10.085 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.457 -9.750 -11.610 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.067 -11.337 -10.709 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.532 -11.105 -9.006 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.906 -11.705 -9.412 1.00 0.00 H new ATOM 372 N CYS A 26 2.139 -10.943 -6.780 1.00 0.00 N ATOM 373 CA CYS A 26 1.799 -12.137 -6.047 1.00 0.00 C ATOM 374 C CYS A 26 0.905 -11.721 -4.898 1.00 0.00 C ATOM 375 O CYS A 26 -0.024 -12.433 -4.533 1.00 0.00 O ATOM 376 CB CYS A 26 3.031 -12.864 -5.470 1.00 0.00 C ATOM 377 SG CYS A 26 2.734 -14.661 -5.239 1.00 0.00 S ATOM 0 H CYS A 26 3.059 -10.553 -6.574 1.00 0.00 H new ATOM 0 HA CYS A 26 1.312 -12.830 -6.732 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.880 -12.721 -6.138 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.299 -12.416 -4.513 1.00 0.00 H new ATOM 382 N GLY A 27 1.184 -10.535 -4.308 1.00 0.00 N ATOM 383 CA GLY A 27 0.370 -10.064 -3.206 1.00 0.00 C ATOM 384 C GLY A 27 1.064 -10.452 -1.934 1.00 0.00 C ATOM 385 O GLY A 27 0.443 -10.540 -0.879 1.00 0.00 O ATOM 0 H GLY A 27 1.947 -9.915 -4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.242 -8.983 -3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.626 -10.505 -3.249 1.00 0.00 H new ATOM 389 N LEU A 28 2.392 -10.696 -2.015 1.00 0.00 N ATOM 390 CA LEU A 28 3.138 -11.074 -0.831 1.00 0.00 C ATOM 391 C LEU A 28 3.127 -9.893 0.099 1.00 0.00 C ATOM 392 O LEU A 28 3.013 -10.045 1.313 1.00 0.00 O ATOM 393 CB LEU A 28 4.607 -11.436 -1.119 1.00 0.00 C ATOM 394 CG LEU A 28 4.752 -12.762 -1.877 1.00 0.00 C ATOM 395 CD1 LEU A 28 6.195 -12.974 -2.361 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.268 -13.949 -1.026 1.00 0.00 C ATOM 0 H LEU A 28 2.942 -10.636 -2.872 1.00 0.00 H new ATOM 0 HA LEU A 28 2.666 -11.961 -0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.066 -10.637 -1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.153 -11.499 -0.178 1.00 0.00 H new ATOM 0 HG LEU A 28 4.114 -12.708 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.264 -13.922 -2.894 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.478 -12.160 -3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.868 -12.990 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.384 -14.873 -1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.859 -14.006 -0.112 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.218 -13.809 -0.771 1.00 0.00 H new ATOM 408 N CYS A 29 3.250 -8.680 -0.470 1.00 0.00 N ATOM 409 CA CYS A 29 3.253 -7.492 0.350 1.00 0.00 C ATOM 410 C CYS A 29 2.495 -6.412 -0.427 1.00 0.00 C ATOM 411 O CYS A 29 2.842 -6.187 -1.618 1.00 0.00 O ATOM 412 CB CYS A 29 4.673 -6.962 0.651 1.00 0.00 C ATOM 413 SG CYS A 29 4.619 -5.346 1.487 1.00 0.00 S ATOM 414 OXT CYS A 29 1.563 -5.804 0.163 1.00 0.00 O ATOM 0 H CYS A 29 3.346 -8.515 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 29 2.794 -7.737 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.205 -7.679 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.234 -6.873 -0.279 1.00 0.00 H new TER 419 CYS A 29