USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 229 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0026) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0135 K(o=-0.014,f=-0.93) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 146:sc= -0.158 (180deg=-1.05) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -12.334 14.162 -6.166 1.00 0.00 N ATOM 2 CA PRO A 1 -11.588 13.158 -6.971 1.00 0.00 C ATOM 3 C PRO A 1 -10.409 12.570 -6.194 1.00 0.00 C ATOM 4 O PRO A 1 -10.493 11.458 -5.672 1.00 0.00 O ATOM 5 CB PRO A 1 -11.103 13.853 -8.240 1.00 0.00 C ATOM 6 CG PRO A 1 -11.460 15.287 -8.036 1.00 0.00 C ATOM 7 CD PRO A 1 -12.606 15.306 -7.052 1.00 0.00 C ATOM 0 H2 PRO A 1 -11.787 14.454 -5.356 1.00 0.00 H new ATOM 0 H3 PRO A 1 -13.204 13.766 -5.811 1.00 0.00 H new ATOM 0 HA PRO A 1 -12.245 12.323 -7.215 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -10.029 13.726 -8.377 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.588 13.445 -9.127 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -10.608 15.848 -7.651 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.749 15.753 -8.978 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -12.639 16.243 -6.496 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.567 15.201 -7.556 1.00 0.00 H new ATOM 17 N LEU A 2 -9.314 13.322 -6.120 1.00 0.00 N ATOM 18 CA LEU A 2 -8.125 12.868 -5.405 1.00 0.00 C ATOM 19 C LEU A 2 -7.968 13.580 -4.072 1.00 0.00 C ATOM 20 O LEU A 2 -6.902 13.558 -3.461 1.00 0.00 O ATOM 21 CB LEU A 2 -6.876 13.037 -6.266 1.00 0.00 C ATOM 22 CG LEU A 2 -6.049 14.322 -6.069 1.00 0.00 C ATOM 23 CD1 LEU A 2 -6.933 15.514 -5.724 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.986 14.107 -4.997 1.00 0.00 C ATOM 0 H LEU A 2 -9.225 14.245 -6.545 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.253 11.806 -5.194 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.222 12.184 -6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.179 12.988 -7.312 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.554 14.549 -7.013 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.313 16.401 -5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.645 15.685 -6.532 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.475 15.310 -4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.409 15.023 -4.868 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.467 13.846 -4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.321 13.299 -5.301 1.00 0.00 H new ATOM 36 N SER A 3 -9.052 14.159 -3.595 1.00 0.00 N ATOM 37 CA SER A 3 -9.044 14.827 -2.300 1.00 0.00 C ATOM 38 C SER A 3 -9.055 13.756 -1.225 1.00 0.00 C ATOM 39 O SER A 3 -9.350 14.006 -0.057 1.00 0.00 O ATOM 40 CB SER A 3 -10.262 15.740 -2.156 1.00 0.00 C ATOM 41 OG SER A 3 -9.904 17.101 -2.320 1.00 0.00 O ATOM 0 H SER A 3 -9.949 14.183 -4.080 1.00 0.00 H new ATOM 0 HA SER A 3 -8.155 15.450 -2.205 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.014 15.467 -2.896 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.714 15.596 -1.175 1.00 0.00 H new ATOM 0 HG SER A 3 -10.701 17.663 -2.225 1.00 0.00 H new ATOM 47 N ARG A 4 -8.757 12.548 -1.677 1.00 0.00 N ATOM 48 CA ARG A 4 -8.740 11.370 -0.857 1.00 0.00 C ATOM 49 C ARG A 4 -7.330 10.842 -0.695 1.00 0.00 C ATOM 50 O ARG A 4 -6.983 10.239 0.321 1.00 0.00 O ATOM 51 CB ARG A 4 -9.603 10.333 -1.566 1.00 0.00 C ATOM 52 CG ARG A 4 -8.832 9.423 -2.527 1.00 0.00 C ATOM 53 CD ARG A 4 -9.699 9.008 -3.701 1.00 0.00 C ATOM 54 NE ARG A 4 -10.132 7.615 -3.600 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.165 7.209 -2.864 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.879 8.084 -2.168 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.485 5.923 -2.827 1.00 0.00 N ATOM 0 H ARG A 4 -8.516 12.366 -2.651 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.119 11.594 0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.097 9.715 -0.817 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.387 10.848 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.945 9.942 -2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.487 8.537 -1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.574 9.656 -3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.144 9.148 -4.628 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.612 6.912 -4.125 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.638 9.075 -2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.669 7.766 -1.606 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.940 5.246 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.276 5.610 -2.264 1.00 0.00 H new ATOM 71 N GLY A 5 -6.542 11.032 -1.737 1.00 0.00 N ATOM 72 CA GLY A 5 -5.194 10.526 -1.739 1.00 0.00 C ATOM 73 C GLY A 5 -5.185 9.082 -2.176 1.00 0.00 C ATOM 74 O GLY A 5 -4.582 8.230 -1.525 1.00 0.00 O ATOM 0 H GLY A 5 -6.815 11.530 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.574 11.121 -2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.762 10.616 -0.742 1.00 0.00 H new ATOM 78 N LYS A 6 -5.874 8.808 -3.286 1.00 0.00 N ATOM 79 CA LYS A 6 -5.961 7.452 -3.816 1.00 0.00 C ATOM 80 C LYS A 6 -4.594 6.868 -4.079 1.00 0.00 C ATOM 81 O LYS A 6 -4.450 5.660 -4.247 1.00 0.00 O ATOM 82 CB LYS A 6 -6.794 7.392 -5.072 1.00 0.00 C ATOM 83 CG LYS A 6 -6.597 8.570 -6.012 1.00 0.00 C ATOM 84 CD LYS A 6 -6.771 8.156 -7.466 1.00 0.00 C ATOM 85 CE LYS A 6 -6.526 9.322 -8.410 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.079 9.655 -8.520 1.00 0.00 N ATOM 0 H LYS A 6 -6.377 9.507 -3.832 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.453 6.853 -3.050 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.557 6.472 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.846 7.337 -4.793 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.312 9.356 -5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.601 8.989 -5.868 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.080 7.346 -7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.779 7.769 -7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.918 9.078 -9.397 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.073 10.196 -8.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.954 10.444 -9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.714 9.929 -7.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.557 8.825 -8.865 1.00 0.00 H new ATOM 100 N LYS A 7 -3.581 7.718 -4.066 1.00 0.00 N ATOM 101 CA LYS A 7 -2.208 7.244 -4.243 1.00 0.00 C ATOM 102 C LYS A 7 -1.975 6.115 -3.248 1.00 0.00 C ATOM 103 O LYS A 7 -1.128 5.244 -3.429 1.00 0.00 O ATOM 104 CB LYS A 7 -1.177 8.351 -3.998 1.00 0.00 C ATOM 105 CG LYS A 7 -1.763 9.721 -3.700 1.00 0.00 C ATOM 106 CD LYS A 7 -2.038 9.901 -2.217 1.00 0.00 C ATOM 107 CE LYS A 7 -0.763 9.796 -1.396 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.480 11.051 -0.646 1.00 0.00 N ATOM 0 H LYS A 7 -3.674 8.726 -3.937 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.084 6.908 -5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.541 8.056 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.536 8.430 -4.876 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.073 10.494 -4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.689 9.851 -4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.502 10.873 -2.047 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.750 9.146 -1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.850 8.966 -0.695 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.075 9.570 -2.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.397 10.938 -0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.371 11.839 -1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.268 11.254 0.002 1.00 0.00 H new ATOM 122 N TRP A 8 -2.786 6.158 -2.207 1.00 0.00 N ATOM 123 CA TRP A 8 -2.774 5.157 -1.144 1.00 0.00 C ATOM 124 C TRP A 8 -3.427 3.906 -1.644 1.00 0.00 C ATOM 125 O TRP A 8 -2.963 2.807 -1.379 1.00 0.00 O ATOM 126 CB TRP A 8 -3.518 5.631 0.110 1.00 0.00 C ATOM 127 CG TRP A 8 -5.000 5.337 0.092 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.895 5.816 -0.802 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.747 4.499 0.987 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.155 5.373 -0.518 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.096 4.563 0.584 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.417 3.715 2.093 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.107 3.878 1.252 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.419 3.034 2.753 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.749 3.124 2.335 1.00 0.00 C ATOM 0 H TRP A 8 -3.480 6.893 -2.070 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.734 4.979 -0.871 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.074 5.156 0.985 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.372 6.705 0.222 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.646 6.463 -1.630 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.000 5.607 -1.040 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.393 3.642 2.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.135 3.940 0.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.171 2.421 3.607 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.511 2.586 2.879 1.00 0.00 H new ATOM 146 N THR A 9 -4.514 4.109 -2.388 1.00 0.00 N ATOM 147 CA THR A 9 -5.281 3.022 -2.962 1.00 0.00 C ATOM 148 C THR A 9 -4.332 2.119 -3.699 1.00 0.00 C ATOM 149 O THR A 9 -4.530 0.921 -3.787 1.00 0.00 O ATOM 150 CB THR A 9 -6.368 3.559 -3.899 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.638 3.042 -3.542 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.133 3.227 -5.356 1.00 0.00 C ATOM 0 H THR A 9 -4.882 5.035 -2.605 1.00 0.00 H new ATOM 0 HA THR A 9 -5.785 2.463 -2.173 1.00 0.00 H new ATOM 0 HB THR A 9 -6.331 4.642 -3.783 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.319 3.398 -4.151 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.943 3.639 -5.958 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.185 3.657 -5.679 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.102 2.145 -5.482 1.00 0.00 H new ATOM 160 N GLU A 10 -3.268 2.721 -4.174 1.00 0.00 N ATOM 161 CA GLU A 10 -2.215 2.006 -4.850 1.00 0.00 C ATOM 162 C GLU A 10 -1.761 0.846 -3.978 1.00 0.00 C ATOM 163 O GLU A 10 -1.438 -0.238 -4.465 1.00 0.00 O ATOM 164 CB GLU A 10 -1.078 2.999 -5.093 1.00 0.00 C ATOM 165 CG GLU A 10 0.203 2.692 -4.323 1.00 0.00 C ATOM 166 CD GLU A 10 0.976 1.512 -4.885 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.428 0.796 -5.747 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.130 1.302 -4.456 1.00 0.00 O ATOM 0 H GLU A 10 -3.109 3.726 -4.101 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.551 1.594 -5.802 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.851 3.019 -6.159 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.420 3.998 -4.822 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.844 3.574 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.047 2.490 -3.282 1.00 0.00 H new ATOM 175 N LYS A 11 -1.760 1.102 -2.682 1.00 0.00 N ATOM 176 CA LYS A 11 -1.376 0.123 -1.691 1.00 0.00 C ATOM 177 C LYS A 11 -2.472 -0.874 -1.468 1.00 0.00 C ATOM 178 O LYS A 11 -2.229 -2.013 -1.094 1.00 0.00 O ATOM 179 CB LYS A 11 -1.118 0.803 -0.385 1.00 0.00 C ATOM 180 CG LYS A 11 -0.197 1.984 -0.513 1.00 0.00 C ATOM 181 CD LYS A 11 -0.288 2.914 0.693 1.00 0.00 C ATOM 182 CE LYS A 11 -1.226 2.372 1.768 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.126 3.143 3.038 1.00 0.00 N ATOM 0 H LYS A 11 -2.029 2.004 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.482 -0.383 -2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.066 1.132 0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.686 0.086 0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.829 1.633 -0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.443 2.539 -1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.706 3.054 1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.637 3.894 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.253 2.406 1.404 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.990 1.325 1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.779 2.741 3.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.153 3.090 3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.376 4.137 2.861 1.00 0.00 H new ATOM 197 N LEU A 12 -3.683 -0.448 -1.698 1.00 0.00 N ATOM 198 CA LEU A 12 -4.806 -1.328 -1.518 1.00 0.00 C ATOM 199 C LEU A 12 -5.109 -1.929 -2.837 1.00 0.00 C ATOM 200 O LEU A 12 -5.481 -3.096 -2.951 1.00 0.00 O ATOM 201 CB LEU A 12 -6.019 -0.682 -0.927 1.00 0.00 C ATOM 202 CG LEU A 12 -5.931 0.769 -0.531 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.700 0.934 0.738 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.493 1.225 -0.358 1.00 0.00 C ATOM 0 H LEU A 12 -3.918 0.495 -2.008 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.528 -2.083 -0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.833 -0.782 -1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.302 -1.252 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.352 1.391 -1.321 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.658 1.976 1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.738 0.646 0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.266 0.301 1.512 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.477 2.277 -0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.014 0.630 0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.955 1.095 -1.297 1.00 0.00 H new ATOM 216 N ALA A 13 -4.805 -1.157 -3.856 1.00 0.00 N ATOM 217 CA ALA A 13 -4.909 -1.669 -5.183 1.00 0.00 C ATOM 218 C ALA A 13 -3.988 -2.872 -5.205 1.00 0.00 C ATOM 219 O ALA A 13 -4.080 -3.739 -6.074 1.00 0.00 O ATOM 220 CB ALA A 13 -4.505 -0.633 -6.220 1.00 0.00 C ATOM 0 H ALA A 13 -4.490 -0.190 -3.784 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.935 -1.936 -5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.598 -1.062 -7.218 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.155 0.238 -6.137 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.472 -0.331 -6.050 1.00 0.00 H new ATOM 226 N ARG A 14 -3.099 -2.918 -4.188 1.00 0.00 N ATOM 227 CA ARG A 14 -2.173 -4.017 -4.049 1.00 0.00 C ATOM 228 C ARG A 14 -2.448 -4.819 -2.780 1.00 0.00 C ATOM 229 O ARG A 14 -1.927 -5.923 -2.625 1.00 0.00 O ATOM 230 CB ARG A 14 -0.771 -3.465 -3.960 1.00 0.00 C ATOM 231 CG ARG A 14 -0.628 -2.587 -2.744 1.00 0.00 C ATOM 232 CD ARG A 14 0.504 -3.015 -1.852 1.00 0.00 C ATOM 233 NE ARG A 14 1.727 -3.302 -2.602 1.00 0.00 N ATOM 234 CZ ARG A 14 2.342 -2.426 -3.401 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.906 -1.175 -3.499 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.413 -2.801 -4.085 1.00 0.00 N ATOM 0 H ARG A 14 -3.019 -2.202 -3.466 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.290 -4.671 -4.913 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.053 -4.284 -3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.541 -2.893 -4.859 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.466 -1.557 -3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.559 -2.603 -2.177 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.704 -2.231 -1.122 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.207 -3.902 -1.293 1.00 0.00 H new ATOM 0 HE ARG A 14 2.137 -4.231 -2.509 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.093 -0.874 -2.961 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.384 -0.515 -4.112 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.764 -3.755 -4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.886 -2.136 -4.697 1.00 0.00 H new ATOM 250 N PHE A 15 -3.235 -4.260 -1.847 1.00 0.00 N ATOM 251 CA PHE A 15 -3.494 -4.969 -0.598 1.00 0.00 C ATOM 252 C PHE A 15 -4.968 -5.259 -0.392 1.00 0.00 C ATOM 253 O PHE A 15 -5.332 -6.324 0.104 1.00 0.00 O ATOM 254 CB PHE A 15 -2.854 -4.241 0.593 1.00 0.00 C ATOM 255 CG PHE A 15 -3.478 -2.962 1.032 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.817 -2.870 1.343 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.685 -1.843 1.176 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.348 -1.693 1.776 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.199 -0.670 1.618 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.540 -0.581 1.923 1.00 0.00 C ATOM 0 H PHE A 15 -3.687 -3.350 -1.933 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.014 -5.945 -0.669 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.852 -4.923 1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.812 -4.039 0.344 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.451 -3.739 1.243 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.635 -1.903 0.932 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.402 -1.628 2.005 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.560 0.193 1.731 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.957 0.351 2.275 1.00 0.00 H new ATOM 270 N GLN A 16 -5.819 -4.337 -0.801 1.00 0.00 N ATOM 271 CA GLN A 16 -7.255 -4.545 -0.691 1.00 0.00 C ATOM 272 C GLN A 16 -7.661 -5.858 -1.362 1.00 0.00 C ATOM 273 O GLN A 16 -8.749 -6.382 -1.122 1.00 0.00 O ATOM 274 CB GLN A 16 -7.989 -3.385 -1.333 1.00 0.00 C ATOM 275 CG GLN A 16 -8.326 -2.297 -0.347 1.00 0.00 C ATOM 276 CD GLN A 16 -9.703 -2.460 0.267 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.321 -3.519 0.164 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.190 -1.406 0.913 1.00 0.00 N ATOM 0 H GLN A 16 -5.547 -3.443 -1.210 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.522 -4.601 0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.375 -2.969 -2.132 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.907 -3.750 -1.793 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.579 -2.289 0.447 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.269 -1.330 -0.847 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.643 -0.547 0.974 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.111 -1.455 1.348 1.00 0.00 H new ATOM 287 N ARG A 17 -6.756 -6.382 -2.191 1.00 0.00 N ATOM 288 CA ARG A 17 -6.954 -7.639 -2.907 1.00 0.00 C ATOM 289 C ARG A 17 -7.724 -8.638 -2.067 1.00 0.00 C ATOM 290 O ARG A 17 -8.546 -9.403 -2.572 1.00 0.00 O ATOM 291 CB ARG A 17 -5.597 -8.225 -3.271 1.00 0.00 C ATOM 292 CG ARG A 17 -4.450 -7.703 -2.404 1.00 0.00 C ATOM 293 CD ARG A 17 -3.263 -8.637 -2.446 1.00 0.00 C ATOM 294 NE ARG A 17 -2.206 -8.228 -1.524 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.306 -8.308 -0.199 1.00 0.00 C ATOM 296 NH1 ARG A 17 -3.408 -8.786 0.363 1.00 0.00 N ATOM 297 NH2 ARG A 17 -1.298 -7.911 0.566 1.00 0.00 N ATOM 0 H ARG A 17 -5.857 -5.940 -2.384 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.534 -7.434 -3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.644 -9.310 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.382 -8.000 -4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.150 -6.714 -2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.791 -7.590 -1.375 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.589 -9.647 -2.198 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.865 -8.671 -3.460 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.341 -7.860 -1.919 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.185 -9.095 -0.221 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.478 -8.845 1.379 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.447 -7.545 0.139 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.374 -7.972 1.581 1.00 0.00 H new ATOM 311 N SER A 18 -7.446 -8.602 -0.776 1.00 0.00 N ATOM 312 CA SER A 18 -8.094 -9.475 0.198 1.00 0.00 C ATOM 313 C SER A 18 -9.562 -9.670 -0.141 1.00 0.00 C ATOM 314 O SER A 18 -10.137 -10.738 0.067 1.00 0.00 O ATOM 315 CB SER A 18 -7.983 -8.846 1.581 1.00 0.00 C ATOM 316 OG SER A 18 -7.356 -9.724 2.500 1.00 0.00 O ATOM 0 H SER A 18 -6.762 -7.965 -0.368 1.00 0.00 H new ATOM 0 HA SER A 18 -7.599 -10.446 0.179 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.414 -7.918 1.516 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.977 -8.586 1.945 1.00 0.00 H new ATOM 0 HG SER A 18 -7.298 -9.292 3.378 1.00 0.00 H new ATOM 322 N SER A 19 -10.147 -8.611 -0.666 1.00 0.00 N ATOM 323 CA SER A 19 -11.551 -8.614 -1.052 1.00 0.00 C ATOM 324 C SER A 19 -11.717 -8.181 -2.503 1.00 0.00 C ATOM 325 O SER A 19 -12.761 -8.408 -3.114 1.00 0.00 O ATOM 326 CB SER A 19 -12.357 -7.691 -0.137 1.00 0.00 C ATOM 327 OG SER A 19 -12.906 -8.406 0.956 1.00 0.00 O ATOM 0 H SER A 19 -9.668 -7.727 -0.838 1.00 0.00 H new ATOM 0 HA SER A 19 -11.927 -9.632 -0.950 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.716 -6.891 0.233 1.00 0.00 H new ATOM 0 HB3 SER A 19 -13.158 -7.220 -0.706 1.00 0.00 H new ATOM 0 HG SER A 19 -13.415 -7.792 1.526 1.00 0.00 H new ATOM 333 N ALA A 20 -10.680 -7.554 -3.048 1.00 0.00 N ATOM 334 CA ALA A 20 -10.717 -7.086 -4.433 1.00 0.00 C ATOM 335 C ALA A 20 -11.013 -8.232 -5.389 1.00 0.00 C ATOM 336 O ALA A 20 -11.693 -8.056 -6.401 1.00 0.00 O ATOM 337 CB ALA A 20 -9.408 -6.417 -4.805 1.00 0.00 C ATOM 0 H ALA A 20 -9.808 -7.358 -2.557 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.520 -6.354 -4.518 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.455 -6.076 -5.839 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.236 -5.564 -4.149 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.591 -7.130 -4.695 1.00 0.00 H new ATOM 343 N LYS A 21 -10.521 -9.407 -5.039 1.00 0.00 N ATOM 344 CA LYS A 21 -10.743 -10.603 -5.829 1.00 0.00 C ATOM 345 C LYS A 21 -11.308 -11.689 -4.941 1.00 0.00 C ATOM 346 O LYS A 21 -10.666 -12.701 -4.656 1.00 0.00 O ATOM 347 CB LYS A 21 -9.454 -11.084 -6.464 1.00 0.00 C ATOM 348 CG LYS A 21 -8.709 -10.010 -7.243 1.00 0.00 C ATOM 349 CD LYS A 21 -7.341 -9.724 -6.640 1.00 0.00 C ATOM 350 CE LYS A 21 -6.252 -9.720 -7.703 1.00 0.00 C ATOM 351 NZ LYS A 21 -6.666 -8.972 -8.922 1.00 0.00 N ATOM 0 H LYS A 21 -9.958 -9.558 -4.202 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.448 -10.367 -6.626 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.799 -11.472 -5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.679 -11.914 -7.134 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.591 -10.328 -8.279 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.300 -9.094 -7.256 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.360 -8.759 -6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.111 -10.476 -5.885 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.347 -9.272 -7.293 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.006 -10.747 -7.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.838 -8.499 -9.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.070 -9.634 -9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.380 -8.260 -8.667 1.00 0.00 H new ATOM 365 N LYS A 22 -12.514 -11.445 -4.513 1.00 0.00 N ATOM 366 CA LYS A 22 -13.242 -12.357 -3.638 1.00 0.00 C ATOM 367 C LYS A 22 -13.658 -13.630 -4.374 1.00 0.00 C ATOM 368 O LYS A 22 -14.012 -14.629 -3.748 1.00 0.00 O ATOM 369 CB LYS A 22 -14.478 -11.661 -3.064 1.00 0.00 C ATOM 370 CG LYS A 22 -15.221 -12.492 -2.030 1.00 0.00 C ATOM 371 CD LYS A 22 -16.705 -12.603 -2.356 1.00 0.00 C ATOM 372 CE LYS A 22 -17.572 -12.134 -1.198 1.00 0.00 C ATOM 373 NZ LYS A 22 -18.685 -11.255 -1.655 1.00 0.00 N ATOM 0 H LYS A 22 -13.036 -10.603 -4.757 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.574 -12.641 -2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -14.175 -10.718 -2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.159 -11.418 -3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -14.783 -13.489 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.098 -12.042 -1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -16.928 -12.009 -3.242 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.948 -13.638 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -17.983 -13.000 -0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -16.956 -11.594 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -19.252 -10.958 -0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -18.293 -10.416 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -19.289 -11.777 -2.322 1.00 0.00 H new ATOM 387 N LYS A 23 -13.608 -13.594 -5.700 1.00 0.00 N ATOM 388 CA LYS A 23 -13.974 -14.749 -6.506 1.00 0.00 C ATOM 389 C LYS A 23 -12.979 -14.945 -7.642 1.00 0.00 C ATOM 390 O LYS A 23 -13.350 -14.969 -8.815 1.00 0.00 O ATOM 391 CB LYS A 23 -15.387 -14.581 -7.067 1.00 0.00 C ATOM 392 CG LYS A 23 -15.587 -13.286 -7.837 1.00 0.00 C ATOM 393 CD LYS A 23 -17.005 -12.762 -7.686 1.00 0.00 C ATOM 394 CE LYS A 23 -17.952 -13.421 -8.678 1.00 0.00 C ATOM 395 NZ LYS A 23 -19.240 -13.811 -8.040 1.00 0.00 N ATOM 0 H LYS A 23 -13.318 -12.778 -6.238 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.952 -15.633 -5.868 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.611 -15.422 -7.723 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.102 -14.619 -6.245 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -14.881 -12.536 -7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.370 -13.452 -8.892 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -17.355 -12.945 -6.670 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.013 -11.682 -7.836 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.148 -12.736 -9.503 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.475 -14.304 -9.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.857 -14.256 -8.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -19.056 -14.484 -7.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -19.708 -12.965 -7.656 1.00 0.00 H new ATOM 409 N ARG A 24 -11.713 -15.090 -7.278 1.00 0.00 N ATOM 410 CA ARG A 24 -10.653 -15.291 -8.254 1.00 0.00 C ATOM 411 C ARG A 24 -10.077 -16.700 -8.129 1.00 0.00 C ATOM 412 O ARG A 24 -9.949 -17.188 -6.987 1.00 0.00 O ATOM 413 CB ARG A 24 -9.560 -14.232 -8.055 1.00 0.00 C ATOM 414 CG ARG A 24 -8.167 -14.687 -8.462 1.00 0.00 C ATOM 415 CD ARG A 24 -7.373 -13.562 -9.108 1.00 0.00 C ATOM 416 NE ARG A 24 -6.827 -13.953 -10.405 1.00 0.00 N ATOM 417 CZ ARG A 24 -7.577 -14.258 -11.463 1.00 0.00 C ATOM 418 NH1 ARG A 24 -8.901 -14.210 -11.385 1.00 0.00 N ATOM 419 NH2 ARG A 24 -7.000 -14.610 -12.604 1.00 0.00 N ATOM 420 OXT ARG A 24 -9.761 -17.304 -9.177 1.00 0.00 O ATOM 0 H ARG A 24 -11.394 -15.072 -6.309 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.063 -15.184 -9.258 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.822 -13.344 -8.630 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.542 -13.938 -7.005 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.633 -15.052 -7.585 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.246 -15.522 -9.158 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.015 -12.690 -9.233 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.559 -13.266 -8.446 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.813 -13.995 -10.507 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.351 -13.938 -10.511 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.469 -14.445 -12.199 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.983 -14.647 -12.671 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.573 -14.844 -13.415 1.00 0.00 H new TER 434 ARG A 24