USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 310 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 7 THR OG1 : rot 180:sc= 0.0203 USER MOD Single : A 9 TYR OH : rot -118:sc= 1.71 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.367 F(o=-1.6!,f=-0.37) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0797 K(o=-0.08,f=-1.1) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 31 GLN : amide:sc= -0.024 X(o=-0.024,f=-0.024) USER MOD Single : A 35 LYS NZ :NH3+ -143:sc= 1.09 (180deg=0.939) USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 5 5.677 7.785 -1.983 1.00 0.00 N ATOM 60 CA PRO A 5 4.673 7.084 -1.218 1.00 0.00 C ATOM 61 C PRO A 5 4.230 5.785 -1.897 1.00 0.00 C ATOM 62 O PRO A 5 3.771 4.854 -1.232 1.00 0.00 O ATOM 63 CB PRO A 5 3.527 8.089 -1.145 1.00 0.00 C ATOM 64 CG PRO A 5 3.639 8.888 -2.396 1.00 0.00 C ATOM 65 CD PRO A 5 5.096 8.883 -2.792 1.00 0.00 C ATOM 0 HA PRO A 5 5.038 6.771 -0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.563 7.585 -1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.613 8.723 -0.262 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.023 8.457 -3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.286 9.907 -2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.220 8.702 -3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.574 9.838 -2.573 1.00 0.00 H new ATOM 73 N ARG A 6 4.429 5.696 -3.214 1.00 0.00 N ATOM 74 CA ARG A 6 3.986 4.524 -3.962 1.00 0.00 C ATOM 75 C ARG A 6 4.824 3.324 -3.567 1.00 0.00 C ATOM 76 O ARG A 6 4.327 2.214 -3.476 1.00 0.00 O ATOM 77 CB ARG A 6 4.067 4.749 -5.480 1.00 0.00 C ATOM 78 CG ARG A 6 3.347 6.002 -5.978 1.00 0.00 C ATOM 79 CD ARG A 6 1.848 5.993 -5.693 1.00 0.00 C ATOM 80 NE ARG A 6 1.257 7.281 -6.076 1.00 0.00 N ATOM 81 CZ ARG A 6 0.010 7.704 -5.817 1.00 0.00 C ATOM 82 NH1 ARG A 6 -0.886 6.895 -5.256 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.337 8.944 -6.147 1.00 0.00 N ATOM 0 H ARG A 6 4.888 6.413 -3.776 1.00 0.00 H new ATOM 0 HA ARG A 6 2.940 4.342 -3.715 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.116 4.810 -5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.647 3.880 -5.986 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.793 6.879 -5.509 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.505 6.100 -7.052 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.369 5.185 -6.246 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.672 5.803 -4.634 1.00 0.00 H new ATOM 0 HE ARG A 6 1.858 7.922 -6.594 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.629 5.937 -5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.830 7.233 -5.066 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.341 9.562 -6.592 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.282 9.277 -5.955 1.00 0.00 H new ATOM 97 N THR A 7 6.081 3.572 -3.265 1.00 0.00 N ATOM 98 CA THR A 7 6.987 2.532 -2.863 1.00 0.00 C ATOM 99 C THR A 7 6.682 2.047 -1.449 1.00 0.00 C ATOM 100 O THR A 7 6.920 0.881 -1.120 1.00 0.00 O ATOM 101 CB THR A 7 8.423 3.026 -2.965 1.00 0.00 C ATOM 102 OG1 THR A 7 8.527 4.292 -2.313 1.00 0.00 O ATOM 103 CG2 THR A 7 8.827 3.173 -4.409 1.00 0.00 C ATOM 0 H THR A 7 6.498 4.503 -3.293 1.00 0.00 H new ATOM 0 HA THR A 7 6.856 1.685 -3.536 1.00 0.00 H new ATOM 0 HB THR A 7 9.084 2.302 -2.488 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.450 4.616 -2.373 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.856 3.527 -4.465 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.748 2.208 -4.909 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.169 3.891 -4.900 1.00 0.00 H new ATOM 111 N GLU A 8 6.124 2.935 -0.627 1.00 0.00 N ATOM 112 CA GLU A 8 5.718 2.589 0.728 1.00 0.00 C ATOM 113 C GLU A 8 4.524 1.664 0.633 1.00 0.00 C ATOM 114 O GLU A 8 4.445 0.631 1.309 1.00 0.00 O ATOM 115 CB GLU A 8 5.311 3.835 1.495 1.00 0.00 C ATOM 116 CG GLU A 8 5.025 3.579 2.959 1.00 0.00 C ATOM 117 CD GLU A 8 4.475 4.778 3.651 1.00 0.00 C ATOM 118 OE1 GLU A 8 3.478 4.657 4.367 1.00 0.00 O ATOM 119 OE2 GLU A 8 5.009 5.876 3.478 1.00 0.00 O ATOM 0 H GLU A 8 5.943 3.906 -0.882 1.00 0.00 H new ATOM 0 HA GLU A 8 6.548 2.112 1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.105 4.577 1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.424 4.264 1.030 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.317 2.755 3.049 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.943 3.266 3.456 1.00 0.00 H new ATOM 126 N TYR A 9 3.611 2.045 -0.227 1.00 0.00 N ATOM 127 CA TYR A 9 2.438 1.274 -0.531 1.00 0.00 C ATOM 128 C TYR A 9 2.826 -0.078 -1.138 1.00 0.00 C ATOM 129 O TYR A 9 2.232 -1.111 -0.808 1.00 0.00 O ATOM 130 CB TYR A 9 1.513 2.122 -1.430 1.00 0.00 C ATOM 131 CG TYR A 9 0.836 1.424 -2.579 1.00 0.00 C ATOM 132 CD1 TYR A 9 1.260 1.659 -3.871 1.00 0.00 C ATOM 133 CD2 TYR A 9 -0.204 0.542 -2.384 1.00 0.00 C ATOM 134 CE1 TYR A 9 0.672 1.040 -4.936 1.00 0.00 C ATOM 135 CE2 TYR A 9 -0.804 -0.087 -3.447 1.00 0.00 C ATOM 136 CZ TYR A 9 -0.364 0.163 -4.724 1.00 0.00 C ATOM 137 OH TYR A 9 -0.961 -0.471 -5.804 1.00 0.00 O ATOM 0 H TYR A 9 3.668 2.922 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 9 1.882 1.033 0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.740 2.561 -0.799 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.100 2.946 -1.835 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.074 2.347 -4.043 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.552 0.342 -1.381 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.019 1.238 -5.939 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.619 -0.776 -3.280 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.903 -0.207 -5.859 1.00 0.00 H new ATOM 147 N GLU A 10 3.843 -0.071 -1.986 1.00 0.00 N ATOM 148 CA GLU A 10 4.358 -1.288 -2.577 1.00 0.00 C ATOM 149 C GLU A 10 4.959 -2.178 -1.489 1.00 0.00 C ATOM 150 O GLU A 10 4.721 -3.384 -1.456 1.00 0.00 O ATOM 151 CB GLU A 10 5.402 -0.970 -3.638 1.00 0.00 C ATOM 152 CG GLU A 10 5.831 -2.173 -4.448 1.00 0.00 C ATOM 153 CD GLU A 10 6.895 -1.838 -5.447 1.00 0.00 C ATOM 154 OE1 GLU A 10 6.596 -1.145 -6.434 1.00 0.00 O ATOM 155 OE2 GLU A 10 8.053 -2.278 -5.272 1.00 0.00 O ATOM 0 H GLU A 10 4.330 0.776 -2.280 1.00 0.00 H new ATOM 0 HA GLU A 10 3.536 -1.819 -3.057 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.003 -0.212 -4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.278 -0.537 -3.155 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.199 -2.948 -3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.966 -2.586 -4.967 1.00 0.00 H new ATOM 162 N ALA A 11 5.699 -1.565 -0.578 1.00 0.00 N ATOM 163 CA ALA A 11 6.305 -2.275 0.539 1.00 0.00 C ATOM 164 C ALA A 11 5.232 -2.863 1.454 1.00 0.00 C ATOM 165 O ALA A 11 5.418 -3.920 2.037 1.00 0.00 O ATOM 166 CB ALA A 11 7.216 -1.350 1.318 1.00 0.00 C ATOM 0 H ALA A 11 5.896 -0.564 -0.591 1.00 0.00 H new ATOM 0 HA ALA A 11 6.900 -3.097 0.141 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.662 -1.895 2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.004 -0.979 0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.638 -0.509 1.703 1.00 0.00 H new ATOM 172 N CYS A 12 4.113 -2.167 1.562 1.00 0.00 N ATOM 173 CA CYS A 12 2.962 -2.617 2.347 1.00 0.00 C ATOM 174 C CYS A 12 2.407 -3.915 1.726 1.00 0.00 C ATOM 175 O CYS A 12 2.064 -4.877 2.431 1.00 0.00 O ATOM 176 CB CYS A 12 1.888 -1.505 2.348 1.00 0.00 C ATOM 177 SG CYS A 12 0.455 -1.767 3.454 1.00 0.00 S ATOM 0 H CYS A 12 3.971 -1.266 1.106 1.00 0.00 H new ATOM 0 HA CYS A 12 3.257 -2.820 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.367 -0.566 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.518 -1.386 1.330 1.00 0.00 H new ATOM 182 N ARG A 13 2.396 -3.946 0.396 1.00 0.00 N ATOM 183 CA ARG A 13 1.945 -5.095 -0.376 1.00 0.00 C ATOM 184 C ARG A 13 2.880 -6.280 -0.147 1.00 0.00 C ATOM 185 O ARG A 13 2.440 -7.383 0.223 1.00 0.00 O ATOM 186 CB ARG A 13 1.911 -4.728 -1.864 1.00 0.00 C ATOM 187 CG ARG A 13 0.883 -3.672 -2.216 1.00 0.00 C ATOM 188 CD ARG A 13 1.020 -3.163 -3.658 1.00 0.00 C ATOM 189 NE ARG A 13 0.984 -4.230 -4.654 1.00 0.00 N ATOM 190 CZ ARG A 13 0.672 -4.081 -5.956 1.00 0.00 C ATOM 191 NH1 ARG A 13 0.195 -2.925 -6.423 1.00 0.00 N ATOM 192 NH2 ARG A 13 0.798 -5.112 -6.780 1.00 0.00 N ATOM 0 H ARG A 13 2.704 -3.163 -0.181 1.00 0.00 H new ATOM 0 HA ARG A 13 0.943 -5.376 -0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.898 -4.374 -2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.706 -5.627 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.116 -4.083 -2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.982 -2.832 -1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.216 -2.456 -3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.958 -2.616 -3.755 1.00 0.00 H new ATOM 0 HE ARG A 13 1.215 -5.171 -4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.061 -2.136 -5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.036 -2.831 -7.412 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.129 -6.010 -6.427 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.564 -5.007 -7.767 1.00 0.00 H new ATOM 206 N VAL A 14 4.172 -6.031 -0.320 1.00 0.00 N ATOM 207 CA VAL A 14 5.203 -7.052 -0.148 1.00 0.00 C ATOM 208 C VAL A 14 5.243 -7.546 1.309 1.00 0.00 C ATOM 209 O VAL A 14 5.484 -8.730 1.567 1.00 0.00 O ATOM 210 CB VAL A 14 6.610 -6.533 -0.587 1.00 0.00 C ATOM 211 CG1 VAL A 14 7.668 -7.619 -0.445 1.00 0.00 C ATOM 212 CG2 VAL A 14 6.573 -6.029 -2.026 1.00 0.00 C ATOM 0 H VAL A 14 4.537 -5.116 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 14 4.942 -7.890 -0.795 1.00 0.00 H new ATOM 0 HB VAL A 14 6.876 -5.706 0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.636 -7.227 -0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.725 -7.938 0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.402 -8.471 -1.071 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.562 -5.672 -2.312 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.275 -6.842 -2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.855 -5.213 -2.107 1.00 0.00 H new ATOM 222 N ARG A 15 4.957 -6.644 2.246 1.00 0.00 N ATOM 223 CA ARG A 15 4.916 -6.979 3.666 1.00 0.00 C ATOM 224 C ARG A 15 3.887 -8.062 3.913 1.00 0.00 C ATOM 225 O ARG A 15 4.183 -9.055 4.550 1.00 0.00 O ATOM 226 CB ARG A 15 4.591 -5.752 4.523 1.00 0.00 C ATOM 227 CG ARG A 15 4.626 -6.004 6.031 1.00 0.00 C ATOM 228 CD ARG A 15 6.023 -6.389 6.517 1.00 0.00 C ATOM 229 NE ARG A 15 6.996 -5.313 6.287 1.00 0.00 N ATOM 230 CZ ARG A 15 8.330 -5.434 6.392 1.00 0.00 C ATOM 231 NH1 ARG A 15 8.881 -6.613 6.663 1.00 0.00 N ATOM 232 NH2 ARG A 15 9.109 -4.375 6.200 1.00 0.00 N ATOM 0 H ARG A 15 4.748 -5.666 2.043 1.00 0.00 H new ATOM 0 HA ARG A 15 5.904 -7.340 3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.300 -4.959 4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.601 -5.387 4.251 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.294 -5.108 6.556 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.924 -6.799 6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.986 -6.624 7.581 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.351 -7.292 6.002 1.00 0.00 H new ATOM 0 HE ARG A 15 6.628 -4.398 6.026 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.290 -7.434 6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.895 -6.696 6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.694 -3.471 5.973 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.122 -4.466 6.280 1.00 0.00 H new ATOM 246 N CYS A 16 2.695 -7.886 3.376 1.00 0.00 N ATOM 247 CA CYS A 16 1.645 -8.888 3.509 1.00 0.00 C ATOM 248 C CYS A 16 1.989 -10.172 2.786 1.00 0.00 C ATOM 249 O CYS A 16 1.594 -11.254 3.212 1.00 0.00 O ATOM 250 CB CYS A 16 0.310 -8.372 3.035 1.00 0.00 C ATOM 251 SG CYS A 16 -0.478 -7.178 4.144 1.00 0.00 S ATOM 0 H CYS A 16 2.426 -7.059 2.843 1.00 0.00 H new ATOM 0 HA CYS A 16 1.570 -9.106 4.574 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.442 -7.907 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.363 -9.218 2.897 1.00 0.00 H new ATOM 256 N GLN A 17 2.748 -10.055 1.716 1.00 0.00 N ATOM 257 CA GLN A 17 3.184 -11.214 0.961 1.00 0.00 C ATOM 258 C GLN A 17 4.062 -12.105 1.860 1.00 0.00 C ATOM 259 O GLN A 17 4.056 -13.330 1.739 1.00 0.00 O ATOM 260 CB GLN A 17 3.909 -10.743 -0.332 1.00 0.00 C ATOM 261 CG GLN A 17 4.318 -11.837 -1.327 1.00 0.00 C ATOM 262 CD GLN A 17 5.569 -12.608 -0.952 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.511 -11.954 -0.334 1.00 0.00 O flip ATOM 264 NE2 GLN A 17 5.695 -13.795 -1.266 1.00 0.00 N flip ATOM 0 H GLN A 17 3.078 -9.163 1.347 1.00 0.00 H new ATOM 0 HA GLN A 17 2.334 -11.819 0.646 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.259 -10.037 -0.849 1.00 0.00 H new ATOM 0 HB3 GLN A 17 4.805 -10.196 -0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.492 -12.541 -1.430 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.470 -11.380 -2.305 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.938 -14.278 -1.749 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.556 -14.293 -1.042 1.00 0.00 H new ATOM 273 N VAL A 18 4.777 -11.481 2.775 1.00 0.00 N ATOM 274 CA VAL A 18 5.607 -12.207 3.714 1.00 0.00 C ATOM 275 C VAL A 18 4.812 -12.537 4.990 1.00 0.00 C ATOM 276 O VAL A 18 4.634 -13.700 5.332 1.00 0.00 O ATOM 277 CB VAL A 18 6.879 -11.403 4.105 1.00 0.00 C ATOM 278 CG1 VAL A 18 7.767 -12.215 5.038 1.00 0.00 C ATOM 279 CG2 VAL A 18 7.659 -10.975 2.870 1.00 0.00 C ATOM 0 H VAL A 18 4.799 -10.468 2.888 1.00 0.00 H new ATOM 0 HA VAL A 18 5.918 -13.127 3.219 1.00 0.00 H new ATOM 0 HB VAL A 18 6.555 -10.505 4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.651 -11.632 5.298 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.214 -12.460 5.945 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.073 -13.135 4.540 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.543 -10.415 3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.964 -11.858 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.029 -10.345 2.242 1.00 0.00 H new ATOM 289 N ALA A 19 4.304 -11.503 5.643 1.00 0.00 N ATOM 290 CA ALA A 19 3.634 -11.623 6.934 1.00 0.00 C ATOM 291 C ALA A 19 2.357 -12.452 6.880 1.00 0.00 C ATOM 292 O ALA A 19 2.149 -13.311 7.733 1.00 0.00 O ATOM 293 CB ALA A 19 3.356 -10.249 7.519 1.00 0.00 C ATOM 0 H ALA A 19 4.344 -10.547 5.290 1.00 0.00 H new ATOM 0 HA ALA A 19 4.320 -12.163 7.587 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.856 -10.358 8.481 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.296 -9.715 7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.716 -9.687 6.839 1.00 0.00 H new ATOM 299 N GLU A 20 1.515 -12.210 5.899 1.00 0.00 N ATOM 300 CA GLU A 20 0.263 -12.949 5.795 1.00 0.00 C ATOM 301 C GLU A 20 0.509 -14.253 5.052 1.00 0.00 C ATOM 302 O GLU A 20 -0.072 -15.293 5.390 1.00 0.00 O ATOM 303 CB GLU A 20 -0.809 -12.139 5.059 1.00 0.00 C ATOM 304 CG GLU A 20 -1.092 -10.758 5.629 1.00 0.00 C ATOM 305 CD GLU A 20 -1.493 -10.779 7.080 1.00 0.00 C ATOM 306 OE1 GLU A 20 -2.579 -11.308 7.408 1.00 0.00 O ATOM 307 OE2 GLU A 20 -0.750 -10.210 7.920 1.00 0.00 O ATOM 0 H GLU A 20 1.666 -11.516 5.167 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.098 -13.149 6.804 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.505 -12.028 4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.737 -12.711 5.061 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.203 -10.137 5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.886 -10.289 5.047 1.00 0.00 H new ATOM 314 N HIS A 21 1.378 -14.165 4.041 1.00 0.00 N ATOM 315 CA HIS A 21 1.803 -15.290 3.192 1.00 0.00 C ATOM 316 C HIS A 21 0.631 -15.888 2.406 1.00 0.00 C ATOM 317 O HIS A 21 -0.161 -16.680 2.927 1.00 0.00 O ATOM 318 CB HIS A 21 2.567 -16.372 4.001 1.00 0.00 C ATOM 319 CG HIS A 21 3.140 -17.490 3.162 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.832 -18.825 3.331 1.00 0.00 N ATOM 321 CD2 HIS A 21 4.045 -17.444 2.156 1.00 0.00 C ATOM 322 CE1 HIS A 21 3.541 -19.532 2.450 1.00 0.00 C ATOM 323 NE2 HIS A 21 4.302 -18.738 1.703 1.00 0.00 N ATOM 0 H HIS A 21 1.821 -13.284 3.780 1.00 0.00 H new ATOM 0 HA HIS A 21 2.504 -14.886 2.461 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.378 -15.893 4.549 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.891 -16.800 4.741 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.498 -16.545 1.765 1.00 0.00 H new ATOM 0 HE1 HIS A 21 3.502 -20.607 2.356 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.939 -19.016 0.957 1.00 0.00 H new ATOM 331 N GLY A 22 0.525 -15.498 1.168 1.00 0.00 N ATOM 332 CA GLY A 22 -0.532 -15.966 0.329 1.00 0.00 C ATOM 333 C GLY A 22 -0.882 -14.936 -0.709 1.00 0.00 C ATOM 334 O GLY A 22 -0.820 -13.731 -0.429 1.00 0.00 O ATOM 0 H GLY A 22 1.169 -14.848 0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.232 -16.894 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.410 -16.193 0.934 1.00 0.00 H new ATOM 338 N VAL A 23 -1.260 -15.390 -1.886 1.00 0.00 N ATOM 339 CA VAL A 23 -1.585 -14.507 -3.004 1.00 0.00 C ATOM 340 C VAL A 23 -2.843 -13.695 -2.711 1.00 0.00 C ATOM 341 O VAL A 23 -2.876 -12.489 -2.936 1.00 0.00 O ATOM 342 CB VAL A 23 -1.765 -15.304 -4.333 1.00 0.00 C ATOM 343 CG1 VAL A 23 -2.120 -14.377 -5.495 1.00 0.00 C ATOM 344 CG2 VAL A 23 -0.506 -16.091 -4.659 1.00 0.00 C ATOM 0 H VAL A 23 -1.353 -16.383 -2.102 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.744 -13.824 -3.127 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.591 -16.001 -4.190 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.238 -14.964 -6.406 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.053 -13.858 -5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.323 -13.647 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.651 -16.640 -5.589 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.334 -15.405 -4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.297 -16.793 -3.852 1.00 0.00 H new ATOM 354 N GLU A 24 -3.853 -14.352 -2.162 1.00 0.00 N ATOM 355 CA GLU A 24 -5.120 -13.691 -1.848 1.00 0.00 C ATOM 356 C GLU A 24 -4.897 -12.680 -0.742 1.00 0.00 C ATOM 357 O GLU A 24 -5.492 -11.595 -0.733 1.00 0.00 O ATOM 358 CB GLU A 24 -6.225 -14.683 -1.412 1.00 0.00 C ATOM 359 CG GLU A 24 -6.574 -15.790 -2.408 1.00 0.00 C ATOM 360 CD GLU A 24 -5.473 -16.808 -2.587 1.00 0.00 C ATOM 361 OE1 GLU A 24 -5.196 -17.583 -1.631 1.00 0.00 O ATOM 362 OE2 GLU A 24 -4.861 -16.858 -3.664 1.00 0.00 O ATOM 0 H GLU A 24 -3.824 -15.343 -1.923 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.463 -13.204 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.916 -15.150 -0.477 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.131 -14.115 -1.201 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.477 -16.299 -2.072 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.803 -15.340 -3.374 1.00 0.00 H new ATOM 369 N ARG A 25 -4.031 -13.044 0.184 1.00 0.00 N ATOM 370 CA ARG A 25 -3.662 -12.182 1.289 1.00 0.00 C ATOM 371 C ARG A 25 -2.920 -10.951 0.778 1.00 0.00 C ATOM 372 O ARG A 25 -3.226 -9.814 1.171 1.00 0.00 O ATOM 373 CB ARG A 25 -2.808 -12.954 2.299 1.00 0.00 C ATOM 374 CG ARG A 25 -3.538 -14.104 2.986 1.00 0.00 C ATOM 375 CD ARG A 25 -4.701 -13.583 3.798 1.00 0.00 C ATOM 376 NE ARG A 25 -5.476 -14.629 4.457 1.00 0.00 N ATOM 377 CZ ARG A 25 -6.479 -14.378 5.303 1.00 0.00 C ATOM 378 NH1 ARG A 25 -6.793 -13.114 5.592 1.00 0.00 N ATOM 379 NH2 ARG A 25 -7.161 -15.376 5.858 1.00 0.00 N ATOM 0 H ARG A 25 -3.562 -13.950 0.191 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.569 -11.847 1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.930 -13.349 1.788 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.449 -12.260 3.059 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.897 -14.813 2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.848 -14.645 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.324 -12.893 4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.361 -13.012 3.145 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.240 -15.602 4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.269 -12.349 5.168 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.557 -12.913 6.237 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.920 -16.342 5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.925 -15.175 6.503 1.00 0.00 H new ATOM 393 N GLN A 26 -1.977 -11.181 -0.115 1.00 0.00 N ATOM 394 CA GLN A 26 -1.200 -10.124 -0.736 1.00 0.00 C ATOM 395 C GLN A 26 -2.106 -9.206 -1.554 1.00 0.00 C ATOM 396 O GLN A 26 -2.013 -7.988 -1.456 1.00 0.00 O ATOM 397 CB GLN A 26 -0.127 -10.739 -1.624 1.00 0.00 C ATOM 398 CG GLN A 26 0.714 -9.742 -2.395 1.00 0.00 C ATOM 399 CD GLN A 26 1.698 -10.432 -3.303 1.00 0.00 C ATOM 400 OE1 GLN A 26 1.446 -11.539 -3.773 1.00 0.00 O ATOM 401 NE2 GLN A 26 2.799 -9.795 -3.579 1.00 0.00 N ATOM 0 H GLN A 26 -1.726 -12.117 -0.434 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.723 -9.527 0.041 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.533 -11.346 -1.004 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.606 -11.413 -2.334 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.064 -9.096 -2.986 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.251 -9.100 -1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.974 -8.877 -3.170 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.487 -10.214 -4.205 1.00 0.00 H new ATOM 410 N ARG A 27 -2.997 -9.806 -2.332 1.00 0.00 N ATOM 411 CA ARG A 27 -3.936 -9.066 -3.162 1.00 0.00 C ATOM 412 C ARG A 27 -4.859 -8.198 -2.314 1.00 0.00 C ATOM 413 O ARG A 27 -5.142 -7.048 -2.676 1.00 0.00 O ATOM 414 CB ARG A 27 -4.757 -10.006 -4.048 1.00 0.00 C ATOM 415 CG ARG A 27 -5.775 -9.288 -4.917 1.00 0.00 C ATOM 416 CD ARG A 27 -6.570 -10.254 -5.755 1.00 0.00 C ATOM 417 NE ARG A 27 -7.630 -9.578 -6.507 1.00 0.00 N ATOM 418 CZ ARG A 27 -8.473 -10.180 -7.343 1.00 0.00 C ATOM 419 NH1 ARG A 27 -8.355 -11.485 -7.590 1.00 0.00 N ATOM 420 NH2 ARG A 27 -9.431 -9.470 -7.936 1.00 0.00 N ATOM 0 H ARG A 27 -3.089 -10.819 -2.405 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.350 -8.413 -3.808 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.080 -10.572 -4.688 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.275 -10.727 -3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.451 -8.712 -4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.263 -8.578 -5.567 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.904 -10.768 -6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.010 -11.016 -5.112 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.730 -8.571 -6.381 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.617 -12.025 -7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.003 -11.943 -8.231 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.516 -8.471 -7.749 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.080 -9.925 -8.578 1.00 0.00 H new ATOM 434 N ARG A 28 -5.309 -8.734 -1.182 1.00 0.00 N ATOM 435 CA ARG A 28 -6.161 -7.975 -0.277 1.00 0.00 C ATOM 436 C ARG A 28 -5.401 -6.766 0.220 1.00 0.00 C ATOM 437 O ARG A 28 -5.902 -5.649 0.183 1.00 0.00 O ATOM 438 CB ARG A 28 -6.604 -8.806 0.916 1.00 0.00 C ATOM 439 CG ARG A 28 -7.610 -8.084 1.800 1.00 0.00 C ATOM 440 CD ARG A 28 -7.906 -8.853 3.064 1.00 0.00 C ATOM 441 NE ARG A 28 -8.368 -10.207 2.797 1.00 0.00 N ATOM 442 CZ ARG A 28 -8.990 -10.985 3.673 1.00 0.00 C ATOM 443 NH1 ARG A 28 -9.260 -10.545 4.893 1.00 0.00 N ATOM 444 NH2 ARG A 28 -9.334 -12.215 3.325 1.00 0.00 N ATOM 0 H ARG A 28 -5.099 -9.683 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.052 -7.675 -0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.044 -9.738 0.560 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.731 -9.073 1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.224 -7.098 2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.535 -7.929 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.007 -8.894 3.679 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.663 -8.321 3.640 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.201 -10.587 1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.989 -9.600 5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.739 -11.151 5.559 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.121 -12.559 2.389 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.813 -12.819 3.993 1.00 0.00 H new ATOM 458 N CYS A 29 -4.173 -6.987 0.649 1.00 0.00 N ATOM 459 CA CYS A 29 -3.331 -5.910 1.093 1.00 0.00 C ATOM 460 C CYS A 29 -3.022 -4.945 -0.027 1.00 0.00 C ATOM 461 O CYS A 29 -2.862 -3.776 0.213 1.00 0.00 O ATOM 462 CB CYS A 29 -2.074 -6.415 1.754 1.00 0.00 C ATOM 463 SG CYS A 29 -2.346 -7.129 3.399 1.00 0.00 S ATOM 0 H CYS A 29 -3.741 -7.910 0.697 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.891 -5.360 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.615 -7.168 1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.364 -5.593 1.838 1.00 0.00 H new ATOM 468 N GLN A 30 -2.961 -5.434 -1.257 1.00 0.00 N ATOM 469 CA GLN A 30 -2.801 -4.560 -2.402 1.00 0.00 C ATOM 470 C GLN A 30 -3.935 -3.562 -2.440 1.00 0.00 C ATOM 471 O GLN A 30 -3.709 -2.388 -2.630 1.00 0.00 O ATOM 472 CB GLN A 30 -2.738 -5.343 -3.714 1.00 0.00 C ATOM 473 CG GLN A 30 -2.647 -4.452 -4.944 1.00 0.00 C ATOM 474 CD GLN A 30 -2.695 -5.206 -6.254 1.00 0.00 C ATOM 475 OE1 GLN A 30 -2.182 -6.411 -6.277 1.00 0.00 O flip ATOM 476 NE2 GLN A 30 -3.182 -4.685 -7.252 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.020 -6.427 -1.484 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.852 -4.034 -2.294 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.874 -6.008 -3.691 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.623 -5.973 -3.795 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.466 -3.733 -4.920 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.720 -3.881 -4.899 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.573 -3.744 -7.197 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.196 -5.192 -8.137 1.00 0.00 H new ATOM 485 N GLN A 31 -5.137 -4.040 -2.197 1.00 0.00 N ATOM 486 CA GLN A 31 -6.310 -3.191 -2.198 1.00 0.00 C ATOM 487 C GLN A 31 -6.272 -2.259 -0.991 1.00 0.00 C ATOM 488 O GLN A 31 -6.369 -1.048 -1.132 1.00 0.00 O ATOM 489 CB GLN A 31 -7.592 -4.025 -2.152 1.00 0.00 C ATOM 490 CG GLN A 31 -7.717 -5.086 -3.238 1.00 0.00 C ATOM 491 CD GLN A 31 -7.546 -4.541 -4.639 1.00 0.00 C ATOM 492 OE1 GLN A 31 -8.502 -4.091 -5.260 1.00 0.00 O ATOM 493 NE2 GLN A 31 -6.359 -4.644 -5.173 1.00 0.00 N ATOM 0 H GLN A 31 -5.328 -5.021 -1.994 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.307 -2.608 -3.119 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.653 -4.514 -1.180 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.447 -3.352 -2.224 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.970 -5.861 -3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.695 -5.562 -3.159 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.585 -5.023 -4.627 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.205 -4.345 -6.136 1.00 0.00 H new ATOM 502 N VAL A 32 -6.086 -2.841 0.184 1.00 0.00 N ATOM 503 CA VAL A 32 -6.057 -2.101 1.448 1.00 0.00 C ATOM 504 C VAL A 32 -4.956 -1.033 1.456 1.00 0.00 C ATOM 505 O VAL A 32 -5.215 0.125 1.757 1.00 0.00 O ATOM 506 CB VAL A 32 -5.885 -3.051 2.672 1.00 0.00 C ATOM 507 CG1 VAL A 32 -5.832 -2.268 3.978 1.00 0.00 C ATOM 508 CG2 VAL A 32 -7.015 -4.066 2.724 1.00 0.00 C ATOM 0 H VAL A 32 -5.950 -3.846 0.294 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.022 -1.602 1.534 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.938 -3.577 2.549 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.712 -2.959 4.812 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.989 -1.578 3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.758 -1.706 4.103 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.877 -4.720 3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.968 -3.545 2.813 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.011 -4.662 1.811 1.00 0.00 H new ATOM 518 N CYS A 33 -3.750 -1.411 1.089 1.00 0.00 N ATOM 519 CA CYS A 33 -2.631 -0.484 1.088 1.00 0.00 C ATOM 520 C CYS A 33 -2.785 0.561 -0.011 1.00 0.00 C ATOM 521 O CYS A 33 -2.296 1.682 0.126 1.00 0.00 O ATOM 522 CB CYS A 33 -1.283 -1.220 0.969 1.00 0.00 C ATOM 523 SG CYS A 33 -1.010 -2.503 2.253 1.00 0.00 S ATOM 0 H CYS A 33 -3.516 -2.356 0.786 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.636 0.033 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.222 -1.687 -0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.476 -0.489 1.025 1.00 0.00 H new ATOM 528 N GLU A 34 -3.494 0.209 -1.087 1.00 0.00 N ATOM 529 CA GLU A 34 -3.729 1.148 -2.167 1.00 0.00 C ATOM 530 C GLU A 34 -4.752 2.152 -1.704 1.00 0.00 C ATOM 531 O GLU A 34 -4.631 3.338 -1.976 1.00 0.00 O ATOM 532 CB GLU A 34 -4.208 0.428 -3.429 1.00 0.00 C ATOM 533 CG GLU A 34 -4.169 1.271 -4.683 1.00 0.00 C ATOM 534 CD GLU A 34 -4.483 0.467 -5.917 1.00 0.00 C ATOM 535 OE1 GLU A 34 -3.555 -0.150 -6.488 1.00 0.00 O ATOM 536 OE2 GLU A 34 -5.657 0.457 -6.357 1.00 0.00 O ATOM 0 H GLU A 34 -3.908 -0.713 -1.226 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.798 1.654 -2.422 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.592 -0.458 -3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.230 0.083 -3.270 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.884 2.088 -4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.182 1.721 -4.786 1.00 0.00 H new ATOM 543 N LYS A 35 -5.739 1.659 -0.968 1.00 0.00 N ATOM 544 CA LYS A 35 -6.759 2.492 -0.379 1.00 0.00 C ATOM 545 C LYS A 35 -6.107 3.438 0.616 1.00 0.00 C ATOM 546 O LYS A 35 -6.361 4.614 0.585 1.00 0.00 O ATOM 547 CB LYS A 35 -7.832 1.632 0.300 1.00 0.00 C ATOM 548 CG LYS A 35 -9.032 2.416 0.825 1.00 0.00 C ATOM 549 CD LYS A 35 -10.087 1.494 1.426 1.00 0.00 C ATOM 550 CE LYS A 35 -9.614 0.829 2.703 1.00 0.00 C ATOM 551 NZ LYS A 35 -9.522 1.784 3.817 1.00 0.00 N ATOM 0 H LYS A 35 -5.848 0.665 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.252 3.075 -1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.185 0.885 -0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.376 1.092 1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.699 3.129 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -9.473 2.994 0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.991 2.067 1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.353 0.728 0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.300 0.025 2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.639 0.372 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.697 1.552 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.418 2.748 3.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.386 1.729 4.394 1.00 0.00 H new ATOM 565 N ARG A 36 -5.216 2.896 1.460 1.00 0.00 N ATOM 566 CA ARG A 36 -4.433 3.697 2.423 1.00 0.00 C ATOM 567 C ARG A 36 -3.712 4.828 1.724 1.00 0.00 C ATOM 568 O ARG A 36 -3.791 5.983 2.146 1.00 0.00 O ATOM 569 CB ARG A 36 -3.382 2.841 3.151 1.00 0.00 C ATOM 570 CG ARG A 36 -3.937 1.865 4.162 1.00 0.00 C ATOM 571 CD ARG A 36 -2.841 1.019 4.785 1.00 0.00 C ATOM 572 NE ARG A 36 -1.798 1.819 5.463 1.00 0.00 N ATOM 573 CZ ARG A 36 -0.784 1.292 6.178 1.00 0.00 C ATOM 574 NH1 ARG A 36 -0.671 -0.026 6.310 1.00 0.00 N ATOM 575 NH2 ARG A 36 0.110 2.084 6.758 1.00 0.00 N ATOM 0 H ARG A 36 -5.016 1.896 1.497 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.145 4.093 3.147 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.811 2.284 2.407 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.682 3.506 3.657 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.464 2.411 4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.667 1.216 3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.287 0.332 5.504 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.376 0.411 4.009 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.849 2.835 5.385 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.353 -0.643 5.869 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.098 -0.420 6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.032 3.097 6.664 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.875 1.680 7.298 1.00 0.00 H new ATOM 589 N LEU A 37 -3.045 4.492 0.644 1.00 0.00 N ATOM 590 CA LEU A 37 -2.258 5.441 -0.099 1.00 0.00 C ATOM 591 C LEU A 37 -3.183 6.464 -0.779 1.00 0.00 C ATOM 592 O LEU A 37 -2.919 7.662 -0.760 1.00 0.00 O ATOM 593 CB LEU A 37 -1.387 4.681 -1.119 1.00 0.00 C ATOM 594 CG LEU A 37 0.004 5.265 -1.441 1.00 0.00 C ATOM 595 CD1 LEU A 37 -0.077 6.587 -2.159 1.00 0.00 C ATOM 596 CD2 LEU A 37 0.821 5.404 -0.171 1.00 0.00 C ATOM 0 H LEU A 37 -3.035 3.548 0.257 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.596 5.994 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.248 3.664 -0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.946 4.609 -2.052 1.00 0.00 H new ATOM 0 HG LEU A 37 0.498 4.566 -2.116 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.929 6.953 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.612 6.458 -3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.607 7.308 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.800 5.817 -0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.306 6.070 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.944 4.425 0.291 1.00 0.00 H new ATOM 608 N ARG A 38 -4.288 5.991 -1.306 1.00 0.00 N ATOM 609 CA ARG A 38 -5.248 6.843 -1.974 1.00 0.00 C ATOM 610 C ARG A 38 -5.958 7.759 -0.958 1.00 0.00 C ATOM 611 O ARG A 38 -6.225 8.922 -1.242 1.00 0.00 O ATOM 612 CB ARG A 38 -6.233 5.986 -2.765 1.00 0.00 C ATOM 613 CG ARG A 38 -7.192 6.748 -3.659 1.00 0.00 C ATOM 614 CD ARG A 38 -7.959 5.780 -4.545 1.00 0.00 C ATOM 615 NE ARG A 38 -7.043 5.013 -5.409 1.00 0.00 N ATOM 616 CZ ARG A 38 -7.177 3.720 -5.740 1.00 0.00 C ATOM 617 NH1 ARG A 38 -8.226 3.018 -5.329 1.00 0.00 N ATOM 618 NH2 ARG A 38 -6.262 3.139 -6.496 1.00 0.00 N ATOM 0 H ARG A 38 -4.548 5.005 -1.285 1.00 0.00 H new ATOM 0 HA ARG A 38 -4.730 7.493 -2.679 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.666 5.288 -3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -6.815 5.390 -2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -7.888 7.326 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -6.641 7.459 -4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.538 5.095 -3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.670 6.331 -5.161 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.237 5.509 -5.788 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.943 3.461 -4.754 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.315 2.036 -5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.458 3.674 -6.825 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.360 2.156 -6.750 1.00 0.00 H new ATOM 632 N GLU A 39 -6.228 7.245 0.227 1.00 0.00 N ATOM 633 CA GLU A 39 -6.806 8.046 1.297 1.00 0.00 C ATOM 634 C GLU A 39 -5.788 9.060 1.798 1.00 0.00 C ATOM 635 O GLU A 39 -6.151 10.148 2.232 1.00 0.00 O ATOM 636 CB GLU A 39 -7.332 7.179 2.451 1.00 0.00 C ATOM 637 CG GLU A 39 -8.538 6.329 2.082 1.00 0.00 C ATOM 638 CD GLU A 39 -9.065 5.528 3.248 1.00 0.00 C ATOM 639 OE1 GLU A 39 -9.904 6.054 4.030 1.00 0.00 O ATOM 640 OE2 GLU A 39 -8.667 4.367 3.423 1.00 0.00 O ATOM 0 H GLU A 39 -6.056 6.271 0.477 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.665 8.578 0.887 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.531 6.525 2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.598 7.826 3.287 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.330 6.975 1.703 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.265 5.650 1.274 1.00 0.00 H new ATOM 647 N ARG A 40 -4.514 8.705 1.690 1.00 0.00 N ATOM 648 CA ARG A 40 -3.403 9.594 2.032 1.00 0.00 C ATOM 649 C ARG A 40 -3.375 10.752 1.041 1.00 0.00 C ATOM 650 O ARG A 40 -3.151 11.905 1.412 1.00 0.00 O ATOM 651 CB ARG A 40 -2.086 8.798 2.017 1.00 0.00 C ATOM 652 CG ARG A 40 -0.810 9.594 2.248 1.00 0.00 C ATOM 653 CD ARG A 40 0.388 8.656 2.227 1.00 0.00 C ATOM 654 NE ARG A 40 1.679 9.354 2.298 1.00 0.00 N ATOM 655 CZ ARG A 40 2.863 8.740 2.499 1.00 0.00 C ATOM 656 NH1 ARG A 40 2.901 7.442 2.800 1.00 0.00 N ATOM 657 NH2 ARG A 40 3.997 9.426 2.410 1.00 0.00 N ATOM 0 H ARG A 40 -4.217 7.786 1.361 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.532 10.003 3.034 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.147 8.022 2.780 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.004 8.293 1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.701 10.357 1.477 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.861 10.113 3.205 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.312 7.963 3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.356 8.059 1.316 1.00 0.00 H new ATOM 0 HE ARG A 40 1.680 10.368 2.188 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.034 6.911 2.879 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.797 6.980 2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.975 10.421 2.189 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.890 8.957 2.563 1.00 0.00 H new ATOM 671 N GLU A 41 -3.657 10.438 -0.215 1.00 0.00 N ATOM 672 CA GLU A 41 -3.785 11.442 -1.265 1.00 0.00 C ATOM 673 C GLU A 41 -5.024 12.298 -1.001 1.00 0.00 C ATOM 674 O GLU A 41 -5.055 13.490 -1.305 1.00 0.00 O ATOM 675 CB GLU A 41 -3.905 10.774 -2.625 1.00 0.00 C ATOM 676 CG GLU A 41 -2.726 9.905 -2.998 1.00 0.00 C ATOM 677 CD GLU A 41 -2.913 9.254 -4.334 1.00 0.00 C ATOM 678 OE1 GLU A 41 -3.171 8.045 -4.409 1.00 0.00 O ATOM 679 OE2 GLU A 41 -2.804 9.949 -5.365 1.00 0.00 O ATOM 0 H GLU A 41 -3.804 9.481 -0.536 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.896 12.072 -1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.809 10.165 -2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.028 11.545 -3.386 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.819 10.510 -3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.585 9.138 -2.237 1.00 0.00 H new