USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 173:sc= 0.463 (180deg=0.42) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -113:sc= 0.0698 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc=-0.00321 F(o=-0.68,f=-0.0032) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.131 X(o=0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.070 -0.883 1.780 1.00 0.00 N ATOM 2 CA CYS A 1 6.484 -0.381 0.433 1.00 0.00 C ATOM 3 C CYS A 1 6.327 1.141 0.502 1.00 0.00 C ATOM 4 O CYS A 1 7.219 1.884 0.142 1.00 0.00 O ATOM 5 CB CYS A 1 5.555 -0.965 -0.631 1.00 0.00 C ATOM 6 SG CYS A 1 5.961 -2.537 -1.427 1.00 0.00 S ATOM 0 H3 CYS A 1 6.038 -1.922 1.768 1.00 0.00 H new ATOM 0 HA CYS A 1 7.504 -0.666 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.571 -1.078 -0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.457 -0.219 -1.420 1.00 0.00 H new ATOM 11 N GLY A 2 5.168 1.536 0.972 1.00 0.00 N ATOM 12 CA GLY A 2 4.832 2.972 1.119 1.00 0.00 C ATOM 13 C GLY A 2 3.875 3.086 2.304 1.00 0.00 C ATOM 14 O GLY A 2 4.305 3.224 3.432 1.00 0.00 O ATOM 0 H GLY A 2 4.427 0.899 1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.731 3.563 1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.368 3.355 0.210 1.00 0.00 H new ATOM 18 N GLU A 3 2.606 3.007 1.984 1.00 0.00 N ATOM 19 CA GLU A 3 1.489 3.099 2.981 1.00 0.00 C ATOM 20 C GLU A 3 0.132 3.174 2.258 1.00 0.00 C ATOM 21 O GLU A 3 0.016 2.792 1.111 1.00 0.00 O ATOM 22 CB GLU A 3 1.653 4.369 3.860 1.00 0.00 C ATOM 23 CG GLU A 3 1.273 4.050 5.329 1.00 0.00 C ATOM 24 CD GLU A 3 0.181 5.020 5.816 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.528 6.168 6.043 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.943 4.559 5.935 1.00 0.00 O ATOM 0 H GLU A 3 2.284 2.876 1.025 1.00 0.00 H new ATOM 0 HA GLU A 3 1.524 2.209 3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.682 4.725 3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.020 5.170 3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.918 3.022 5.406 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.153 4.132 5.966 1.00 0.00 H new ATOM 33 N SER A 4 -0.844 3.673 2.978 1.00 0.00 N ATOM 34 CA SER A 4 -2.242 3.839 2.478 1.00 0.00 C ATOM 35 C SER A 4 -2.366 4.219 1.007 1.00 0.00 C ATOM 36 O SER A 4 -1.603 4.996 0.467 1.00 0.00 O ATOM 37 CB SER A 4 -2.956 4.906 3.325 1.00 0.00 C ATOM 38 OG SER A 4 -1.984 5.915 3.573 1.00 0.00 O ATOM 0 H SER A 4 -0.718 3.987 3.940 1.00 0.00 H new ATOM 0 HA SER A 4 -2.703 2.856 2.572 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.817 5.314 2.796 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.327 4.482 4.258 1.00 0.00 H new ATOM 0 HG SER A 4 -2.384 6.629 4.112 1.00 0.00 H new ATOM 44 N CYS A 5 -3.372 3.618 0.436 1.00 0.00 N ATOM 45 CA CYS A 5 -3.722 3.802 -0.993 1.00 0.00 C ATOM 46 C CYS A 5 -5.238 4.034 -1.104 1.00 0.00 C ATOM 47 O CYS A 5 -5.873 3.679 -2.080 1.00 0.00 O ATOM 48 CB CYS A 5 -3.257 2.528 -1.704 1.00 0.00 C ATOM 49 SG CYS A 5 -3.394 1.020 -0.712 1.00 0.00 S ATOM 0 H CYS A 5 -3.992 2.977 0.930 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.243 4.667 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.841 2.402 -2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.218 2.655 -2.007 1.00 0.00 H new ATOM 54 N VAL A 6 -5.755 4.640 -0.068 1.00 0.00 N ATOM 55 CA VAL A 6 -7.213 4.955 0.021 1.00 0.00 C ATOM 56 C VAL A 6 -7.576 6.095 -0.941 1.00 0.00 C ATOM 57 O VAL A 6 -8.341 5.916 -1.869 1.00 0.00 O ATOM 58 CB VAL A 6 -7.539 5.353 1.487 1.00 0.00 C ATOM 59 CG1 VAL A 6 -9.040 5.709 1.630 1.00 0.00 C ATOM 60 CG2 VAL A 6 -7.217 4.171 2.420 1.00 0.00 C ATOM 0 H VAL A 6 -5.213 4.938 0.743 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.800 4.082 -0.264 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.937 6.221 1.755 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.252 5.985 2.663 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.280 6.546 0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.646 4.846 1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.445 4.448 3.449 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.818 3.308 2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.160 3.920 2.337 1.00 0.00 H new ATOM 70 N TRP A 7 -6.999 7.237 -0.669 1.00 0.00 N ATOM 71 CA TRP A 7 -7.234 8.457 -1.487 1.00 0.00 C ATOM 72 C TRP A 7 -6.680 8.339 -2.911 1.00 0.00 C ATOM 73 O TRP A 7 -7.363 8.651 -3.867 1.00 0.00 O ATOM 74 CB TRP A 7 -6.578 9.642 -0.763 1.00 0.00 C ATOM 75 CG TRP A 7 -7.200 10.951 -1.265 1.00 0.00 C ATOM 76 CD1 TRP A 7 -6.593 11.857 -2.089 1.00 0.00 C ATOM 77 CD2 TRP A 7 -8.450 11.407 -0.967 1.00 0.00 C ATOM 78 NE1 TRP A 7 -7.491 12.798 -2.247 1.00 0.00 N ATOM 79 CE2 TRP A 7 -8.636 12.625 -1.618 1.00 0.00 C ATOM 80 CE3 TRP A 7 -9.472 10.878 -0.180 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -9.839 13.313 -1.483 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -10.675 11.567 -0.045 1.00 0.00 C ATOM 83 CH2 TRP A 7 -10.859 12.783 -0.696 1.00 0.00 C ATOM 0 H TRP A 7 -6.356 7.374 0.111 1.00 0.00 H new ATOM 0 HA TRP A 7 -8.310 8.600 -1.592 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.719 9.548 0.314 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.503 9.644 -0.944 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.601 11.808 -2.513 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -7.314 13.619 -2.825 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -9.331 9.934 0.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.981 14.257 -1.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -11.466 11.157 0.566 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -11.793 13.316 -0.591 1.00 0.00 H new ATOM 94 N ILE A 8 -5.454 7.887 -2.992 1.00 0.00 N ATOM 95 CA ILE A 8 -4.765 7.713 -4.300 1.00 0.00 C ATOM 96 C ILE A 8 -4.014 6.367 -4.350 1.00 0.00 C ATOM 97 O ILE A 8 -3.785 5.769 -3.319 1.00 0.00 O ATOM 98 CB ILE A 8 -3.761 8.895 -4.508 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.207 9.479 -3.171 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.468 10.026 -5.286 1.00 0.00 C ATOM 101 CD1 ILE A 8 -2.377 8.425 -2.410 1.00 0.00 C ATOM 0 H ILE A 8 -4.891 7.626 -2.183 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.509 7.714 -5.097 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.912 8.494 -5.062 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.589 10.352 -3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.034 9.816 -2.547 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.775 10.854 -5.435 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.798 9.650 -6.255 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.331 10.374 -4.718 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.003 8.857 -1.482 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.004 7.563 -2.182 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.537 8.108 -3.028 1.00 0.00 H new ATOM 113 N PRO A 9 -3.652 5.918 -5.535 1.00 0.00 N ATOM 114 CA PRO A 9 -2.787 4.713 -5.708 1.00 0.00 C ATOM 115 C PRO A 9 -1.365 4.973 -5.181 1.00 0.00 C ATOM 116 O PRO A 9 -0.978 6.104 -4.957 1.00 0.00 O ATOM 117 CB PRO A 9 -2.802 4.402 -7.204 1.00 0.00 C ATOM 118 CG PRO A 9 -3.424 5.618 -7.914 1.00 0.00 C ATOM 119 CD PRO A 9 -4.047 6.528 -6.842 1.00 0.00 C ATOM 0 HA PRO A 9 -3.156 3.863 -5.135 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.792 4.218 -7.569 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.382 3.501 -7.404 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.665 6.159 -8.478 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.182 5.296 -8.628 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.676 7.549 -6.928 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.131 6.573 -6.944 1.00 0.00 H new ATOM 127 N CYS A 10 -0.635 3.900 -5.005 1.00 0.00 N ATOM 128 CA CYS A 10 0.771 3.990 -4.498 1.00 0.00 C ATOM 129 C CYS A 10 1.749 4.475 -5.580 1.00 0.00 C ATOM 130 O CYS A 10 1.397 4.589 -6.739 1.00 0.00 O ATOM 131 CB CYS A 10 1.210 2.607 -4.001 1.00 0.00 C ATOM 132 SG CYS A 10 -0.020 1.284 -3.888 1.00 0.00 S ATOM 0 H CYS A 10 -0.958 2.951 -5.194 1.00 0.00 H new ATOM 0 HA CYS A 10 0.790 4.719 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.008 2.259 -4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.646 2.736 -3.010 1.00 0.00 H new ATOM 137 N ILE A 11 2.953 4.742 -5.142 1.00 0.00 N ATOM 138 CA ILE A 11 4.036 5.222 -6.058 1.00 0.00 C ATOM 139 C ILE A 11 4.874 4.008 -6.486 1.00 0.00 C ATOM 140 O ILE A 11 5.228 3.872 -7.641 1.00 0.00 O ATOM 141 CB ILE A 11 4.964 6.257 -5.337 1.00 0.00 C ATOM 142 CG1 ILE A 11 4.367 6.793 -3.998 1.00 0.00 C ATOM 143 CG2 ILE A 11 5.219 7.451 -6.287 1.00 0.00 C ATOM 144 CD1 ILE A 11 4.754 5.855 -2.836 1.00 0.00 C ATOM 0 H ILE A 11 3.238 4.646 -4.167 1.00 0.00 H new ATOM 0 HA ILE A 11 3.585 5.711 -6.921 1.00 0.00 H new ATOM 0 HB ILE A 11 5.890 5.738 -5.089 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.737 7.800 -3.802 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.282 6.861 -4.075 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.865 8.177 -5.793 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.702 7.095 -7.197 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.270 7.923 -6.541 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.334 6.236 -1.905 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.363 4.856 -3.029 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.840 5.809 -2.752 1.00 0.00 H new ATOM 156 N SER A 12 5.161 3.166 -5.523 1.00 0.00 N ATOM 157 CA SER A 12 5.965 1.936 -5.769 1.00 0.00 C ATOM 158 C SER A 12 5.120 0.882 -6.519 1.00 0.00 C ATOM 159 O SER A 12 4.905 1.027 -7.706 1.00 0.00 O ATOM 160 CB SER A 12 6.453 1.425 -4.386 1.00 0.00 C ATOM 161 OG SER A 12 7.240 0.279 -4.682 1.00 0.00 O ATOM 0 H SER A 12 4.863 3.286 -4.555 1.00 0.00 H new ATOM 0 HA SER A 12 6.826 2.143 -6.405 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.038 2.184 -3.867 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.613 1.172 -3.738 1.00 0.00 H new ATOM 0 HG SER A 12 6.798 -0.521 -4.330 1.00 0.00 H new ATOM 167 N ALA A 13 4.670 -0.136 -5.819 1.00 0.00 N ATOM 168 CA ALA A 13 3.838 -1.234 -6.421 1.00 0.00 C ATOM 169 C ALA A 13 4.589 -2.075 -7.475 1.00 0.00 C ATOM 170 O ALA A 13 4.088 -3.096 -7.906 1.00 0.00 O ATOM 171 CB ALA A 13 2.572 -0.617 -7.065 1.00 0.00 C ATOM 0 H ALA A 13 4.851 -0.255 -4.822 1.00 0.00 H new ATOM 0 HA ALA A 13 3.579 -1.913 -5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.964 -1.408 -7.504 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.993 -0.095 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.866 0.088 -7.843 1.00 0.00 H new ATOM 177 N ALA A 14 5.762 -1.629 -7.856 1.00 0.00 N ATOM 178 CA ALA A 14 6.583 -2.357 -8.873 1.00 0.00 C ATOM 179 C ALA A 14 7.043 -3.702 -8.306 1.00 0.00 C ATOM 180 O ALA A 14 7.026 -4.706 -8.992 1.00 0.00 O ATOM 181 CB ALA A 14 7.795 -1.489 -9.234 1.00 0.00 C ATOM 0 H ALA A 14 6.192 -0.776 -7.498 1.00 0.00 H new ATOM 0 HA ALA A 14 5.989 -2.547 -9.767 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.405 -2.006 -9.975 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.453 -0.539 -9.644 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.390 -1.305 -8.339 1.00 0.00 H new ATOM 187 N LEU A 15 7.442 -3.668 -7.059 1.00 0.00 N ATOM 188 CA LEU A 15 7.916 -4.896 -6.359 1.00 0.00 C ATOM 189 C LEU A 15 6.786 -5.931 -6.283 1.00 0.00 C ATOM 190 O LEU A 15 7.024 -7.122 -6.333 1.00 0.00 O ATOM 191 CB LEU A 15 8.373 -4.510 -4.942 1.00 0.00 C ATOM 192 CG LEU A 15 9.810 -3.925 -4.992 1.00 0.00 C ATOM 193 CD1 LEU A 15 10.021 -2.999 -3.778 1.00 0.00 C ATOM 194 CD2 LEU A 15 10.841 -5.077 -4.943 1.00 0.00 C ATOM 0 H LEU A 15 7.458 -2.823 -6.488 1.00 0.00 H new ATOM 0 HA LEU A 15 8.748 -5.335 -6.910 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.687 -3.778 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.349 -5.385 -4.292 1.00 0.00 H new ATOM 0 HG LEU A 15 9.943 -3.360 -5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.029 -2.585 -3.807 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.294 -2.187 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.890 -3.569 -2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.849 -4.665 -4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.712 -5.642 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.689 -5.738 -5.797 1.00 0.00 H new ATOM 206 N GLY A 16 5.587 -5.418 -6.166 1.00 0.00 N ATOM 207 CA GLY A 16 4.363 -6.255 -6.076 1.00 0.00 C ATOM 208 C GLY A 16 3.538 -5.839 -4.857 1.00 0.00 C ATOM 209 O GLY A 16 2.804 -6.639 -4.308 1.00 0.00 O ATOM 0 H GLY A 16 5.406 -4.415 -6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.769 -6.145 -6.983 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.636 -7.307 -6.000 1.00 0.00 H new ATOM 213 N CYS A 17 3.681 -4.593 -4.471 1.00 0.00 N ATOM 214 CA CYS A 17 2.927 -4.074 -3.294 1.00 0.00 C ATOM 215 C CYS A 17 1.422 -4.075 -3.583 1.00 0.00 C ATOM 216 O CYS A 17 0.931 -3.301 -4.382 1.00 0.00 O ATOM 217 CB CYS A 17 3.412 -2.650 -2.980 1.00 0.00 C ATOM 218 SG CYS A 17 5.157 -2.260 -3.259 1.00 0.00 S ATOM 0 H CYS A 17 4.291 -3.913 -4.925 1.00 0.00 H new ATOM 0 HA CYS A 17 3.106 -4.717 -2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.817 -1.957 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.188 -2.445 -1.933 1.00 0.00 H new ATOM 223 N SER A 18 0.745 -4.967 -2.907 1.00 0.00 N ATOM 224 CA SER A 18 -0.733 -5.106 -3.068 1.00 0.00 C ATOM 225 C SER A 18 -1.438 -4.188 -2.065 1.00 0.00 C ATOM 226 O SER A 18 -1.147 -4.221 -0.883 1.00 0.00 O ATOM 227 CB SER A 18 -1.125 -6.567 -2.813 1.00 0.00 C ATOM 228 OG SER A 18 -0.392 -7.299 -3.785 1.00 0.00 O ATOM 0 H SER A 18 1.162 -5.616 -2.239 1.00 0.00 H new ATOM 0 HA SER A 18 -1.031 -4.823 -4.078 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.866 -6.878 -1.801 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.199 -6.717 -2.927 1.00 0.00 H new ATOM 0 HG SER A 18 -0.586 -8.255 -3.689 1.00 0.00 H new ATOM 234 N CYS A 19 -2.348 -3.397 -2.576 1.00 0.00 N ATOM 235 CA CYS A 19 -3.106 -2.455 -1.703 1.00 0.00 C ATOM 236 C CYS A 19 -4.248 -3.185 -0.985 1.00 0.00 C ATOM 237 O CYS A 19 -5.280 -3.461 -1.568 1.00 0.00 O ATOM 238 CB CYS A 19 -3.675 -1.309 -2.561 1.00 0.00 C ATOM 239 SG CYS A 19 -4.735 -0.146 -1.669 1.00 0.00 S ATOM 0 H CYS A 19 -2.598 -3.365 -3.564 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.430 -2.049 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.845 -0.757 -3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.245 -1.739 -3.385 1.00 0.00 H new ATOM 244 N LYS A 20 -4.011 -3.476 0.269 1.00 0.00 N ATOM 245 CA LYS A 20 -5.020 -4.186 1.116 1.00 0.00 C ATOM 246 C LYS A 20 -5.050 -3.535 2.502 1.00 0.00 C ATOM 247 O LYS A 20 -4.032 -3.081 2.991 1.00 0.00 O ATOM 248 CB LYS A 20 -4.628 -5.671 1.247 1.00 0.00 C ATOM 249 CG LYS A 20 -4.710 -6.358 -0.136 1.00 0.00 C ATOM 250 CD LYS A 20 -4.661 -7.900 0.033 1.00 0.00 C ATOM 251 CE LYS A 20 -5.803 -8.547 -0.775 1.00 0.00 C ATOM 252 NZ LYS A 20 -5.840 -10.015 -0.519 1.00 0.00 N ATOM 0 H LYS A 20 -3.142 -3.247 0.752 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.006 -4.117 0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.617 -5.756 1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.292 -6.171 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.632 -6.068 -0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.884 -6.027 -0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.699 -8.283 -0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.753 -8.163 1.087 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.756 -8.097 -0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.659 -8.358 -1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.613 -10.444 -1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.935 -10.440 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.998 -10.187 0.494 1.00 0.00 H new ATOM 266 N ASN A 21 -6.226 -3.514 3.083 1.00 0.00 N ATOM 267 CA ASN A 21 -6.432 -2.913 4.442 1.00 0.00 C ATOM 268 C ASN A 21 -5.823 -1.500 4.506 1.00 0.00 C ATOM 269 O ASN A 21 -4.973 -1.212 5.326 1.00 0.00 O ATOM 270 CB ASN A 21 -5.780 -3.851 5.494 1.00 0.00 C ATOM 271 CG ASN A 21 -6.402 -5.248 5.373 1.00 0.00 C ATOM 272 OD1 ASN A 21 -5.935 -6.068 4.472 1.00 0.00 O flip ATOM 273 ND2 ASN A 21 -7.314 -5.603 6.092 1.00 0.00 N flip ATOM 0 H ASN A 21 -7.072 -3.897 2.662 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.497 -2.816 4.651 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.703 -3.904 5.335 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.935 -3.456 6.498 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.684 -4.967 6.798 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.710 -6.537 5.990 1.00 0.00 H new ATOM 280 N LYS A 22 -6.306 -0.676 3.606 1.00 0.00 N ATOM 281 CA LYS A 22 -5.873 0.754 3.460 1.00 0.00 C ATOM 282 C LYS A 22 -4.363 0.988 3.668 1.00 0.00 C ATOM 283 O LYS A 22 -3.945 1.928 4.317 1.00 0.00 O ATOM 284 CB LYS A 22 -6.702 1.634 4.461 1.00 0.00 C ATOM 285 CG LYS A 22 -6.566 1.175 5.933 1.00 0.00 C ATOM 286 CD LYS A 22 -7.173 2.250 6.873 1.00 0.00 C ATOM 287 CE LYS A 22 -8.169 1.595 7.847 1.00 0.00 C ATOM 288 NZ LYS A 22 -8.908 2.649 8.597 1.00 0.00 N ATOM 0 H LYS A 22 -7.020 -0.952 2.932 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.066 1.039 2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.376 2.671 4.379 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.753 1.607 4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.077 0.223 6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.516 1.014 6.179 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.379 2.747 7.431 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.677 3.017 6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.870 0.968 7.297 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.638 0.945 8.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.579 2.202 9.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.233 3.230 9.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.428 3.252 7.927 1.00 0.00 H new ATOM 302 N VAL A 23 -3.595 0.093 3.098 1.00 0.00 N ATOM 303 CA VAL A 23 -2.113 0.142 3.172 1.00 0.00 C ATOM 304 C VAL A 23 -1.566 -0.509 1.891 1.00 0.00 C ATOM 305 O VAL A 23 -2.118 -1.491 1.431 1.00 0.00 O ATOM 306 CB VAL A 23 -1.687 -0.611 4.480 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.916 -1.927 4.213 1.00 0.00 C ATOM 308 CG2 VAL A 23 -0.812 0.335 5.331 1.00 0.00 C ATOM 0 H VAL A 23 -3.956 -0.698 2.565 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.712 1.154 3.225 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.601 -0.891 5.005 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.653 -2.394 5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.544 -2.606 3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.007 -1.709 3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.508 -0.175 6.245 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.073 0.621 4.763 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.383 1.227 5.586 1.00 0.00 H new ATOM 318 N CYS A 24 -0.506 0.048 1.355 1.00 0.00 N ATOM 319 CA CYS A 24 0.094 -0.523 0.103 1.00 0.00 C ATOM 320 C CYS A 24 1.462 -1.125 0.424 1.00 0.00 C ATOM 321 O CYS A 24 2.478 -0.477 0.272 1.00 0.00 O ATOM 322 CB CYS A 24 0.259 0.582 -0.948 1.00 0.00 C ATOM 323 SG CYS A 24 0.843 0.026 -2.567 1.00 0.00 S ATOM 0 H CYS A 24 -0.031 0.870 1.727 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.566 -1.297 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.700 1.083 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.957 1.325 -0.564 1.00 0.00 H new ATOM 328 N TYR A 25 1.425 -2.358 0.861 1.00 0.00 N ATOM 329 CA TYR A 25 2.653 -3.125 1.231 1.00 0.00 C ATOM 330 C TYR A 25 2.754 -4.374 0.350 1.00 0.00 C ATOM 331 O TYR A 25 1.813 -4.725 -0.337 1.00 0.00 O ATOM 332 CB TYR A 25 2.557 -3.552 2.695 1.00 0.00 C ATOM 333 CG TYR A 25 2.560 -2.371 3.690 1.00 0.00 C ATOM 334 CD1 TYR A 25 2.954 -1.087 3.350 1.00 0.00 C ATOM 335 CD2 TYR A 25 2.146 -2.607 4.985 1.00 0.00 C ATOM 336 CE1 TYR A 25 2.932 -0.075 4.280 1.00 0.00 C ATOM 337 CE2 TYR A 25 2.124 -1.593 5.916 1.00 0.00 C ATOM 338 CZ TYR A 25 2.517 -0.317 5.571 1.00 0.00 C ATOM 339 OH TYR A 25 2.496 0.704 6.499 1.00 0.00 O ATOM 0 H TYR A 25 0.559 -2.884 0.981 1.00 0.00 H new ATOM 0 HA TYR A 25 3.534 -2.499 1.085 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.644 -4.131 2.836 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.393 -4.212 2.927 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.282 -0.879 2.342 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.835 -3.601 5.272 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.243 0.919 3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.796 -1.798 6.924 1.00 0.00 H new ATOM 0 HH TYR A 25 2.176 0.358 7.358 1.00 0.00 H new ATOM 349 N ARG A 26 3.900 -5.007 0.410 1.00 0.00 N ATOM 350 CA ARG A 26 4.137 -6.247 -0.394 1.00 0.00 C ATOM 351 C ARG A 26 3.794 -7.452 0.499 1.00 0.00 C ATOM 352 O ARG A 26 4.477 -8.459 0.515 1.00 0.00 O ATOM 353 CB ARG A 26 5.628 -6.259 -0.841 1.00 0.00 C ATOM 354 CG ARG A 26 5.763 -6.818 -2.287 1.00 0.00 C ATOM 355 CD ARG A 26 6.672 -8.065 -2.296 1.00 0.00 C ATOM 356 NE ARG A 26 7.403 -8.119 -3.601 1.00 0.00 N ATOM 357 CZ ARG A 26 8.077 -9.184 -3.961 1.00 0.00 C ATOM 358 NH1 ARG A 26 8.126 -10.234 -3.182 1.00 0.00 N ATOM 359 NH2 ARG A 26 8.695 -9.167 -5.109 1.00 0.00 N ATOM 0 H ARG A 26 4.689 -4.715 0.987 1.00 0.00 H new ATOM 0 HA ARG A 26 3.516 -6.287 -1.289 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.034 -5.249 -0.797 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.214 -6.869 -0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.779 -7.074 -2.679 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.178 -6.053 -2.943 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.380 -8.022 -1.468 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.076 -8.967 -2.159 1.00 0.00 H new ATOM 0 HE ARG A 26 7.376 -7.311 -4.223 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.637 -10.228 -2.287 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.653 -11.059 -3.470 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.647 -8.339 -5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.227 -9.982 -5.414 1.00 0.00 H new ATOM 373 N ASN A 27 2.711 -7.281 1.221 1.00 0.00 N ATOM 374 CA ASN A 27 2.185 -8.316 2.161 1.00 0.00 C ATOM 375 C ASN A 27 3.244 -8.753 3.191 1.00 0.00 C ATOM 376 O ASN A 27 3.389 -9.924 3.488 1.00 0.00 O ATOM 377 CB ASN A 27 1.692 -9.524 1.313 1.00 0.00 C ATOM 378 CG ASN A 27 0.557 -10.240 2.055 1.00 0.00 C ATOM 379 OD1 ASN A 27 -0.608 -9.968 1.846 1.00 0.00 O ATOM 380 ND2 ASN A 27 0.855 -11.161 2.930 1.00 0.00 N ATOM 0 H ASN A 27 2.150 -6.430 1.193 1.00 0.00 H new ATOM 0 HA ASN A 27 1.360 -7.897 2.738 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.344 -9.180 0.339 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.515 -10.215 1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.112 -11.647 3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.831 -11.395 3.111 1.00 0.00 H new ATOM 387 N GLY A 28 3.957 -7.784 3.709 1.00 0.00 N ATOM 388 CA GLY A 28 5.012 -8.088 4.717 1.00 0.00 C ATOM 389 C GLY A 28 6.039 -6.967 4.901 1.00 0.00 C ATOM 390 O GLY A 28 6.615 -6.849 5.966 1.00 0.00 O ATOM 0 H GLY A 28 3.852 -6.797 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.536 -8.292 5.676 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.532 -8.998 4.420 1.00 0.00 H new ATOM 394 N ILE A 29 6.242 -6.178 3.873 1.00 0.00 N ATOM 395 CA ILE A 29 7.226 -5.054 3.943 1.00 0.00 C ATOM 396 C ILE A 29 6.518 -3.712 3.659 1.00 0.00 C ATOM 397 O ILE A 29 5.694 -3.650 2.767 1.00 0.00 O ATOM 398 CB ILE A 29 8.347 -5.349 2.900 1.00 0.00 C ATOM 399 CG1 ILE A 29 9.625 -4.540 3.259 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.890 -5.019 1.457 1.00 0.00 C ATOM 401 CD1 ILE A 29 10.828 -5.045 2.439 1.00 0.00 C ATOM 0 H ILE A 29 5.761 -6.267 2.978 1.00 0.00 H new ATOM 0 HA ILE A 29 7.666 -4.975 4.937 1.00 0.00 H new ATOM 0 HB ILE A 29 8.569 -6.416 2.937 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.460 -3.481 3.061 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.837 -4.636 4.324 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.699 -5.238 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.019 -5.624 1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.630 -3.963 1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.715 -4.469 2.702 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.002 -6.098 2.659 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.619 -4.926 1.376 1.00 0.00 H new ATOM 413 N PRO A 30 6.837 -2.676 4.404 1.00 0.00 N ATOM 414 CA PRO A 30 6.290 -1.323 4.128 1.00 0.00 C ATOM 415 C PRO A 30 6.859 -0.763 2.817 1.00 0.00 C ATOM 416 O PRO A 30 7.965 -0.256 2.780 1.00 0.00 O ATOM 417 CB PRO A 30 6.655 -0.470 5.349 1.00 0.00 C ATOM 418 CG PRO A 30 7.677 -1.270 6.172 1.00 0.00 C ATOM 419 CD PRO A 30 7.748 -2.693 5.590 1.00 0.00 C ATOM 0 HA PRO A 30 5.209 -1.334 3.986 1.00 0.00 H new ATOM 0 HB2 PRO A 30 7.075 0.487 5.038 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.769 -0.251 5.944 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.656 -0.793 6.132 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.381 -1.302 7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.767 -2.950 5.300 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.428 -3.435 6.322 1.00 0.00 H new TER 427 PRO A 30