USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 2 LYS NZ :NH3+ -126:sc= 0.262 (180deg=-0.0304) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0.246 USER MOD Set 2.1: A 3 CYS SG : rot 50:sc= 0.39 USER MOD Set 2.2: A 6 CYS SG : rot -53:sc= 0.3 USER MOD Set 2.3: A 19 HIS : no HE2:sc= -1.01 K(o=-1.5,f=-3.9) USER MOD Set 2.4: A 20 GLN : amide:sc= -0.962 K(o=-1.5,f=-3.4!) USER MOD Set 2.5: A 23 HIS : no HD1:sc= -0.215 K(o=-1.5,f=-3.9) USER MOD Single : A 1 TYR N :NH3+ 148:sc= 0.353 (180deg=-0.884) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0527) USER MOD Single : A 14 SER OG : rot -173:sc= 0.237 USER MOD Single : A 17 SER OG : rot 75:sc= 1.25 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.913 -1.905 3.170 1.00 0.00 N ATOM 8 CA TYR A 1 6.485 -1.641 3.145 1.00 0.00 C ATOM 9 C TYR A 1 5.872 -2.628 2.162 1.00 0.00 C ATOM 10 O TYR A 1 6.322 -2.702 1.015 1.00 0.00 O ATOM 11 CB TYR A 1 6.206 -0.196 2.709 1.00 0.00 C ATOM 12 CG TYR A 1 6.616 0.854 3.723 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.934 1.351 3.742 1.00 0.00 C ATOM 14 CD2 TYR A 1 5.692 1.291 4.688 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.323 2.277 4.723 1.00 0.00 C ATOM 16 CE2 TYR A 1 6.086 2.210 5.673 1.00 0.00 C ATOM 17 CZ TYR A 1 7.407 2.681 5.709 1.00 0.00 C ATOM 18 OH TYR A 1 7.769 3.599 6.649 1.00 0.00 O ATOM 0 H1 TYR A 1 8.427 -1.018 3.347 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.127 -2.586 3.926 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.209 -2.300 2.255 1.00 0.00 H new ATOM 0 HA TYR A 1 6.051 -1.762 4.138 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.730 -0.004 1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.141 -0.090 2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.646 1.019 3.001 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.678 0.919 4.671 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.326 2.679 4.720 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.371 2.555 6.405 1.00 0.00 H new ATOM 0 HH TYR A 1 7.015 3.764 7.252 1.00 0.00 H new ATOM 28 N LYS A 2 4.862 -3.367 2.625 1.00 0.00 N ATOM 29 CA LYS A 2 4.106 -4.361 1.884 1.00 0.00 C ATOM 30 C LYS A 2 2.642 -4.112 2.235 1.00 0.00 C ATOM 31 O LYS A 2 2.355 -3.719 3.366 1.00 0.00 O ATOM 32 CB LYS A 2 4.519 -5.781 2.297 1.00 0.00 C ATOM 33 CG LYS A 2 6.004 -6.074 2.054 1.00 0.00 C ATOM 34 CD LYS A 2 6.319 -7.519 2.461 1.00 0.00 C ATOM 35 CE LYS A 2 7.822 -7.819 2.396 1.00 0.00 C ATOM 36 NZ LYS A 2 8.352 -7.672 1.030 1.00 0.00 N ATOM 0 H LYS A 2 4.535 -3.277 3.587 1.00 0.00 H new ATOM 0 HA LYS A 2 4.286 -4.279 0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.296 -5.924 3.354 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.918 -6.502 1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.248 -5.921 1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.620 -5.382 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.957 -7.698 3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.783 -8.205 1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.356 -7.146 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.005 -8.834 2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.843 -8.546 0.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.568 -7.491 0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.020 -6.875 1.001 1.00 0.00 H new ATOM 50 N CYS A 3 1.712 -4.319 1.300 1.00 0.00 N ATOM 51 CA CYS A 3 0.306 -4.059 1.579 1.00 0.00 C ATOM 52 C CYS A 3 -0.347 -5.280 2.212 1.00 0.00 C ATOM 53 O CYS A 3 -0.601 -6.261 1.522 1.00 0.00 O ATOM 54 CB CYS A 3 -0.432 -3.693 0.300 1.00 0.00 C ATOM 55 SG CYS A 3 -2.209 -3.595 0.551 1.00 0.00 S ATOM 0 H CYS A 3 1.906 -4.661 0.359 1.00 0.00 H new ATOM 0 HA CYS A 3 0.248 -3.223 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.065 -2.735 -0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.215 -4.435 -0.469 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.461 -2.849 1.586 1.00 0.00 H new ATOM 60 N GLY A 4 -0.641 -5.232 3.512 1.00 0.00 N ATOM 61 CA GLY A 4 -1.287 -6.334 4.219 1.00 0.00 C ATOM 62 C GLY A 4 -2.513 -6.899 3.490 1.00 0.00 C ATOM 63 O GLY A 4 -2.798 -8.088 3.595 1.00 0.00 O ATOM 0 H GLY A 4 -0.437 -4.426 4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.562 -7.134 4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.589 -5.992 5.209 1.00 0.00 H new ATOM 67 N LEU A 5 -3.239 -6.054 2.749 1.00 0.00 N ATOM 68 CA LEU A 5 -4.436 -6.453 2.028 1.00 0.00 C ATOM 69 C LEU A 5 -4.141 -7.185 0.714 1.00 0.00 C ATOM 70 O LEU A 5 -5.032 -7.876 0.223 1.00 0.00 O ATOM 71 CB LEU A 5 -5.353 -5.246 1.762 1.00 0.00 C ATOM 72 CG LEU A 5 -5.797 -4.512 3.042 1.00 0.00 C ATOM 73 CD1 LEU A 5 -4.892 -3.314 3.356 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.227 -3.991 2.866 1.00 0.00 C ATOM 0 H LEU A 5 -3.004 -5.068 2.637 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.948 -7.162 2.679 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.833 -4.542 1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.238 -5.585 1.223 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.736 -5.226 3.863 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.239 -2.824 4.266 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.868 -3.659 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.925 -2.606 2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.539 -3.472 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.262 -3.301 2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.899 -4.828 2.678 1.00 0.00 H new ATOM 86 N CYS A 6 -2.944 -7.059 0.119 1.00 0.00 N ATOM 87 CA CYS A 6 -2.675 -7.744 -1.154 1.00 0.00 C ATOM 88 C CYS A 6 -1.198 -8.074 -1.397 1.00 0.00 C ATOM 89 O CYS A 6 -0.793 -8.288 -2.537 1.00 0.00 O ATOM 90 CB CYS A 6 -3.272 -6.960 -2.329 1.00 0.00 C ATOM 91 SG CYS A 6 -2.402 -5.439 -2.759 1.00 0.00 S ATOM 0 H CYS A 6 -2.169 -6.507 0.485 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.172 -8.711 -1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.292 -7.608 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.307 -6.713 -2.092 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.267 -4.701 -1.697 1.00 0.00 H new ATOM 96 N GLU A 7 -0.404 -8.119 -0.327 1.00 0.00 N ATOM 97 CA GLU A 7 1.014 -8.448 -0.215 1.00 0.00 C ATOM 98 C GLU A 7 2.008 -7.858 -1.217 1.00 0.00 C ATOM 99 O GLU A 7 3.200 -8.151 -1.121 1.00 0.00 O ATOM 100 CB GLU A 7 1.203 -9.954 0.028 1.00 0.00 C ATOM 101 CG GLU A 7 0.668 -10.814 -1.128 1.00 0.00 C ATOM 102 CD GLU A 7 1.027 -12.285 -0.942 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.162 -12.643 -1.324 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.166 -13.018 -0.413 1.00 0.00 O ATOM 0 H GLU A 7 -0.788 -7.899 0.592 1.00 0.00 H new ATOM 0 HA GLU A 7 1.319 -7.882 0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.263 -10.164 0.171 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.695 -10.236 0.950 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.415 -10.708 -1.191 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.079 -10.454 -2.071 1.00 0.00 H new ATOM 111 N ARG A 8 1.573 -7.014 -2.153 1.00 0.00 N ATOM 112 CA ARG A 8 2.479 -6.338 -3.052 1.00 0.00 C ATOM 113 C ARG A 8 3.486 -5.569 -2.192 1.00 0.00 C ATOM 114 O ARG A 8 3.138 -5.059 -1.124 1.00 0.00 O ATOM 115 CB ARG A 8 1.698 -5.371 -3.945 1.00 0.00 C ATOM 116 CG ARG A 8 0.824 -6.059 -5.000 1.00 0.00 C ATOM 117 CD ARG A 8 0.089 -4.982 -5.811 1.00 0.00 C ATOM 118 NE ARG A 8 1.047 -4.124 -6.525 1.00 0.00 N ATOM 119 CZ ARG A 8 0.818 -2.880 -6.961 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.395 -2.333 -6.859 1.00 0.00 N ATOM 121 NH2 ARG A 8 1.813 -2.179 -7.507 1.00 0.00 N ATOM 0 H ARG A 8 0.589 -6.788 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 8 2.993 -7.052 -3.696 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.065 -4.744 -3.317 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.403 -4.709 -4.448 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.439 -6.673 -5.658 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.107 -6.725 -4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.586 -5.455 -6.525 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.525 -4.375 -5.146 1.00 0.00 H new ATOM 0 HE ARG A 8 1.972 -4.514 -6.704 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.161 -2.864 -6.445 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.556 -1.384 -7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.742 -2.592 -7.590 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.645 -1.230 -7.841 1.00 0.00 H new ATOM 135 N SER A 9 4.727 -5.507 -2.667 1.00 0.00 N ATOM 136 CA SER A 9 5.836 -4.823 -2.016 1.00 0.00 C ATOM 137 C SER A 9 5.978 -3.429 -2.624 1.00 0.00 C ATOM 138 O SER A 9 5.916 -3.293 -3.844 1.00 0.00 O ATOM 139 CB SER A 9 7.111 -5.651 -2.181 1.00 0.00 C ATOM 140 OG SER A 9 6.923 -6.909 -1.561 1.00 0.00 O ATOM 0 H SER A 9 4.995 -5.948 -3.547 1.00 0.00 H new ATOM 0 HA SER A 9 5.651 -4.713 -0.948 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.341 -5.782 -3.238 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.958 -5.132 -1.732 1.00 0.00 H new ATOM 0 HG SER A 9 7.735 -7.448 -1.663 1.00 0.00 H new ATOM 146 N PHE A 10 6.152 -2.408 -1.778 1.00 0.00 N ATOM 147 CA PHE A 10 6.236 -1.009 -2.194 1.00 0.00 C ATOM 148 C PHE A 10 7.490 -0.305 -1.682 1.00 0.00 C ATOM 149 O PHE A 10 7.925 0.675 -2.275 1.00 0.00 O ATOM 150 CB PHE A 10 4.996 -0.277 -1.677 1.00 0.00 C ATOM 151 CG PHE A 10 3.695 -0.838 -2.215 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.076 -1.934 -1.586 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.152 -0.320 -3.401 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.920 -2.505 -2.138 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.000 -0.894 -3.958 1.00 0.00 C ATOM 156 CZ PHE A 10 1.401 -2.007 -3.345 1.00 0.00 C ATOM 0 H PHE A 10 6.239 -2.535 -0.770 1.00 0.00 H new ATOM 0 HA PHE A 10 6.289 -0.989 -3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.982 -0.327 -0.588 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.067 0.777 -1.946 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.493 -2.337 -0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.622 0.523 -3.886 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.430 -3.326 -1.636 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.573 -0.480 -4.859 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.543 -2.479 -3.801 1.00 0.00 H new ATOM 166 N VAL A 11 8.054 -0.796 -0.576 1.00 0.00 N ATOM 167 CA VAL A 11 9.238 -0.295 0.095 1.00 0.00 C ATOM 168 C VAL A 11 9.319 1.227 0.330 1.00 0.00 C ATOM 169 O VAL A 11 10.392 1.798 0.498 1.00 0.00 O ATOM 170 CB VAL A 11 10.476 -0.990 -0.481 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.011 -0.347 -1.759 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.503 -1.095 0.635 1.00 0.00 C ATOM 0 H VAL A 11 7.663 -1.609 -0.100 1.00 0.00 H new ATOM 0 HA VAL A 11 9.171 -0.582 1.144 1.00 0.00 H new ATOM 0 HB VAL A 11 10.206 -1.990 -0.820 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.887 -0.896 -2.104 1.00 0.00 H new ATOM 0 HG12 VAL A 11 10.240 -0.373 -2.529 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.288 0.688 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.400 -1.587 0.259 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.758 -0.096 0.990 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.088 -1.677 1.458 1.00 0.00 H new ATOM 182 N GLU A 12 8.155 1.866 0.402 1.00 0.00 N ATOM 183 CA GLU A 12 7.963 3.273 0.715 1.00 0.00 C ATOM 184 C GLU A 12 6.540 3.455 1.223 1.00 0.00 C ATOM 185 O GLU A 12 5.596 2.927 0.633 1.00 0.00 O ATOM 186 CB GLU A 12 8.111 4.222 -0.480 1.00 0.00 C ATOM 187 CG GLU A 12 9.367 4.057 -1.326 1.00 0.00 C ATOM 188 CD GLU A 12 9.457 5.100 -2.440 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.090 6.266 -2.169 1.00 0.00 O ATOM 190 OE2 GLU A 12 9.883 4.711 -3.548 1.00 0.00 O ATOM 0 H GLU A 12 7.271 1.385 0.233 1.00 0.00 H new ATOM 0 HA GLU A 12 8.738 3.524 1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.244 4.093 -1.128 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.082 5.246 -0.108 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.246 4.135 -0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.379 3.059 -1.764 1.00 0.00 H new ATOM 197 N LYS A 13 6.385 4.236 2.290 1.00 0.00 N ATOM 198 CA LYS A 13 5.073 4.550 2.825 1.00 0.00 C ATOM 199 C LYS A 13 4.297 5.412 1.820 1.00 0.00 C ATOM 200 O LYS A 13 3.069 5.447 1.866 1.00 0.00 O ATOM 201 CB LYS A 13 5.234 5.266 4.173 1.00 0.00 C ATOM 202 CG LYS A 13 3.938 5.248 4.994 1.00 0.00 C ATOM 203 CD LYS A 13 4.194 5.835 6.389 1.00 0.00 C ATOM 204 CE LYS A 13 2.963 5.705 7.295 1.00 0.00 C ATOM 205 NZ LYS A 13 1.801 6.431 6.754 1.00 0.00 N ATOM 0 H LYS A 13 7.159 4.662 2.799 1.00 0.00 H new ATOM 0 HA LYS A 13 4.505 3.634 2.989 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.031 4.789 4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.539 6.298 4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.166 5.824 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.567 4.227 5.082 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.040 5.324 6.849 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.468 6.886 6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.709 4.652 7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.201 6.089 8.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.011 6.374 7.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.055 7.428 6.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.515 6.004 5.850 1.00 0.00 H new ATOM 219 N SER A 14 4.994 6.099 0.905 1.00 0.00 N ATOM 220 CA SER A 14 4.385 6.980 -0.080 1.00 0.00 C ATOM 221 C SER A 14 3.563 6.126 -1.038 1.00 0.00 C ATOM 222 O SER A 14 2.338 6.231 -1.113 1.00 0.00 O ATOM 223 CB SER A 14 5.519 7.709 -0.811 1.00 0.00 C ATOM 224 OG SER A 14 6.523 6.757 -1.123 1.00 0.00 O ATOM 0 H SER A 14 6.010 6.052 0.834 1.00 0.00 H new ATOM 0 HA SER A 14 3.725 7.717 0.377 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.145 8.180 -1.720 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.928 8.502 -0.185 1.00 0.00 H new ATOM 0 HG SER A 14 7.308 7.217 -1.487 1.00 0.00 H new ATOM 230 N ALA A 15 4.281 5.264 -1.760 1.00 0.00 N ATOM 231 CA ALA A 15 3.719 4.318 -2.702 1.00 0.00 C ATOM 232 C ALA A 15 2.611 3.515 -2.023 1.00 0.00 C ATOM 233 O ALA A 15 1.561 3.310 -2.625 1.00 0.00 O ATOM 234 CB ALA A 15 4.821 3.416 -3.260 1.00 0.00 C ATOM 0 H ALA A 15 5.298 5.210 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 15 3.277 4.851 -3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.389 2.708 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.568 4.026 -3.768 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.293 2.870 -2.443 1.00 0.00 H new ATOM 240 N LEU A 16 2.814 3.070 -0.776 1.00 0.00 N ATOM 241 CA LEU A 16 1.808 2.345 -0.049 1.00 0.00 C ATOM 242 C LEU A 16 0.554 3.205 0.140 1.00 0.00 C ATOM 243 O LEU A 16 -0.541 2.785 -0.226 1.00 0.00 O ATOM 244 CB LEU A 16 2.429 1.930 1.291 1.00 0.00 C ATOM 245 CG LEU A 16 1.863 0.638 1.863 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.344 0.637 1.910 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.270 -0.560 1.020 1.00 0.00 C ATOM 0 H LEU A 16 3.682 3.211 -0.260 1.00 0.00 H new ATOM 0 HA LEU A 16 1.489 1.458 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.505 1.817 1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.278 2.732 2.014 1.00 0.00 H new ATOM 0 HG LEU A 16 2.267 0.570 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.007 -0.307 2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.001 1.460 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.051 0.758 0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.851 -1.469 1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.894 -0.435 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.357 -0.637 0.997 1.00 0.00 H new ATOM 259 N SER A 17 0.695 4.412 0.698 1.00 0.00 N ATOM 260 CA SER A 17 -0.445 5.297 0.916 1.00 0.00 C ATOM 261 C SER A 17 -1.205 5.499 -0.394 1.00 0.00 C ATOM 262 O SER A 17 -2.429 5.391 -0.425 1.00 0.00 O ATOM 263 CB SER A 17 0.004 6.634 1.514 1.00 0.00 C ATOM 264 OG SER A 17 0.664 6.422 2.746 1.00 0.00 O ATOM 0 H SER A 17 1.589 4.795 1.006 1.00 0.00 H new ATOM 0 HA SER A 17 -1.118 4.832 1.636 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.671 7.145 0.820 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.860 7.282 1.663 1.00 0.00 H new ATOM 0 HG SER A 17 1.560 6.063 2.579 1.00 0.00 H new ATOM 270 N ARG A 18 -0.474 5.767 -1.480 1.00 0.00 N ATOM 271 CA ARG A 18 -1.069 5.921 -2.798 1.00 0.00 C ATOM 272 C ARG A 18 -1.833 4.638 -3.149 1.00 0.00 C ATOM 273 O ARG A 18 -2.989 4.690 -3.561 1.00 0.00 O ATOM 274 CB ARG A 18 0.034 6.222 -3.821 1.00 0.00 C ATOM 275 CG ARG A 18 -0.530 6.463 -5.228 1.00 0.00 C ATOM 276 CD ARG A 18 0.602 6.540 -6.256 1.00 0.00 C ATOM 277 NE ARG A 18 1.312 5.256 -6.355 1.00 0.00 N ATOM 278 CZ ARG A 18 2.369 5.022 -7.143 1.00 0.00 C ATOM 279 NH1 ARG A 18 2.845 5.982 -7.937 1.00 0.00 N ATOM 280 NH2 ARG A 18 2.949 3.822 -7.131 1.00 0.00 N ATOM 0 H ARG A 18 0.539 5.881 -1.464 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.772 6.754 -2.810 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.594 7.100 -3.501 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.737 5.389 -3.851 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.216 5.658 -5.494 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.105 7.389 -5.242 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.195 6.811 -7.230 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.302 7.326 -5.973 1.00 0.00 H new ATOM 0 HE ARG A 18 0.973 4.485 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.404 6.901 -7.947 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.651 5.797 -8.535 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.587 3.087 -6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.754 3.639 -7.729 1.00 0.00 H new ATOM 294 N HIS A 19 -1.197 3.476 -2.975 1.00 0.00 N ATOM 295 CA HIS A 19 -1.800 2.192 -3.262 1.00 0.00 C ATOM 296 C HIS A 19 -3.073 2.008 -2.437 1.00 0.00 C ATOM 297 O HIS A 19 -4.028 1.446 -2.955 1.00 0.00 O ATOM 298 CB HIS A 19 -0.733 1.115 -3.076 1.00 0.00 C ATOM 299 CG HIS A 19 -1.288 -0.263 -3.213 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.862 -0.804 -4.340 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.534 -1.099 -2.165 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.465 -1.945 -3.966 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.312 -2.139 -2.649 1.00 0.00 N ATOM 0 H HIS A 19 -0.240 3.411 -2.627 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.139 2.118 -4.295 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.058 1.260 -3.811 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.277 1.224 -2.092 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.835 -0.413 -5.282 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.188 -0.975 -1.149 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.996 -2.610 -4.631 1.00 0.00 H new ATOM 311 N GLN A 20 -3.166 2.474 -1.186 1.00 0.00 N ATOM 312 CA GLN A 20 -4.428 2.343 -0.470 1.00 0.00 C ATOM 313 C GLN A 20 -5.612 3.029 -1.157 1.00 0.00 C ATOM 314 O GLN A 20 -6.742 2.743 -0.779 1.00 0.00 O ATOM 315 CB GLN A 20 -4.277 2.724 0.999 1.00 0.00 C ATOM 316 CG GLN A 20 -3.219 1.859 1.689 1.00 0.00 C ATOM 317 CD GLN A 20 -3.473 0.362 1.592 1.00 0.00 C ATOM 318 OE1 GLN A 20 -4.011 -0.251 2.505 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.070 -0.229 0.476 1.00 0.00 N ATOM 0 H GLN A 20 -2.412 2.927 -0.670 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.686 1.284 -0.501 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.999 3.775 1.078 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.234 2.608 1.508 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.245 2.079 1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.167 2.139 2.741 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.626 0.320 -0.260 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.204 -1.233 0.353 1.00 0.00 H new ATOM 328 N ARG A 21 -5.419 3.870 -2.182 1.00 0.00 N ATOM 329 CA ARG A 21 -6.563 4.384 -2.936 1.00 0.00 C ATOM 330 C ARG A 21 -7.400 3.191 -3.442 1.00 0.00 C ATOM 331 O ARG A 21 -8.614 3.299 -3.595 1.00 0.00 O ATOM 332 CB ARG A 21 -6.085 5.225 -4.126 1.00 0.00 C ATOM 333 CG ARG A 21 -5.468 6.571 -3.720 1.00 0.00 C ATOM 334 CD ARG A 21 -6.538 7.597 -3.318 1.00 0.00 C ATOM 335 NE ARG A 21 -5.959 8.939 -3.153 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.672 9.788 -4.152 1.00 0.00 C ATOM 337 NH1 ARG A 21 -5.862 9.432 -5.424 1.00 0.00 N ATOM 338 NH2 ARG A 21 -5.189 10.999 -3.874 1.00 0.00 N ATOM 0 H ARG A 21 -4.507 4.200 -2.499 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.169 5.018 -2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.349 4.653 -4.692 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.928 5.408 -4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.781 6.418 -2.887 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.881 6.966 -4.549 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.319 7.627 -4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.011 7.286 -2.386 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.759 9.250 -2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.229 8.506 -5.645 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.640 10.086 -6.175 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.039 11.278 -2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.970 11.647 -4.631 1.00 0.00 H new ATOM 352 N VAL A 22 -6.740 2.052 -3.683 1.00 0.00 N ATOM 353 CA VAL A 22 -7.298 0.801 -4.128 1.00 0.00 C ATOM 354 C VAL A 22 -8.184 0.174 -3.042 1.00 0.00 C ATOM 355 O VAL A 22 -9.192 -0.449 -3.368 1.00 0.00 O ATOM 356 CB VAL A 22 -6.083 -0.099 -4.398 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.445 -1.472 -4.902 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.114 0.452 -5.447 1.00 0.00 C ATOM 0 H VAL A 22 -5.729 1.992 -3.558 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.928 0.933 -5.008 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.618 -0.139 -3.413 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.536 -2.049 -5.070 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.066 -1.979 -4.163 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.996 -1.382 -5.838 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.285 -0.244 -5.578 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.637 0.576 -6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.729 1.417 -5.116 1.00 0.00 H new ATOM 368 N HIS A 23 -7.810 0.310 -1.761 1.00 0.00 N ATOM 369 CA HIS A 23 -8.530 -0.308 -0.655 1.00 0.00 C ATOM 370 C HIS A 23 -8.124 0.239 0.718 1.00 0.00 C ATOM 371 O HIS A 23 -7.566 -0.475 1.550 1.00 0.00 O ATOM 372 CB HIS A 23 -8.432 -1.844 -0.723 1.00 0.00 C ATOM 373 CG HIS A 23 -7.152 -2.458 -1.253 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.146 -3.505 -2.147 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.841 -2.189 -0.918 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.874 -3.867 -2.350 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.048 -3.139 -1.591 1.00 0.00 N ATOM 0 H HIS A 23 -6.998 0.854 -1.470 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.578 -0.033 -0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.596 -2.233 0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.254 -2.203 -1.342 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.491 -1.402 -0.266 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.558 -4.641 -3.033 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.037 -3.250 -1.514 1.00 0.00 H new ATOM 385 N LYS A 24 -8.434 1.509 0.974 1.00 0.00 N ATOM 386 CA LYS A 24 -8.169 2.175 2.245 1.00 0.00 C ATOM 387 C LYS A 24 -9.203 1.739 3.290 1.00 0.00 C ATOM 388 O LYS A 24 -9.947 2.557 3.831 1.00 0.00 O ATOM 389 CB LYS A 24 -8.107 3.703 2.056 1.00 0.00 C ATOM 390 CG LYS A 24 -9.294 4.299 1.281 1.00 0.00 C ATOM 391 CD LYS A 24 -9.230 5.830 1.321 1.00 0.00 C ATOM 392 CE LYS A 24 -10.382 6.441 0.515 1.00 0.00 C ATOM 393 NZ LYS A 24 -10.332 7.912 0.546 1.00 0.00 N ATOM 0 H LYS A 24 -8.886 2.115 0.289 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.191 1.874 2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.056 4.176 3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.185 3.954 1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.275 3.953 0.248 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.232 3.954 1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.279 6.174 2.354 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.276 6.170 0.917 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.331 6.094 -0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.334 6.098 0.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.123 8.298 -0.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.405 8.241 1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.433 8.237 0.138 1.00 0.00 H new