USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 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+ -110:sc= 0.235 (180deg=-0.0772) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0.224 USER MOD Set 2.1: A 3 CYS SG : rot -131:sc= 0.183 USER MOD Set 2.2: A 6 CYS SG : rot 9:sc= 1.14 USER MOD Set 2.3: A 19 HIS : no HE2:sc= -1.53 K(o=-2.5,f=-3.6) USER MOD Set 2.4: A 20 GLN : amide:sc= -0.781 X(o=-2.5,f=-2.2) USER MOD Set 2.5: A 23 HIS : no HD1:sc= -1.53 K(o=-2.5,f=-3.8!) USER MOD Single : A 1 TYR N :NH3+ 177:sc= 1.3 (180deg=1.2) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0675) USER MOD Single : A 14 SER OG : rot 180:sc= 0.122 USER MOD Single : A 17 SER OG : rot 80:sc= 0.985 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= -0.0121 (180deg=-0.136) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.540 -2.010 2.294 1.00 0.00 N ATOM 8 CA TYR A 1 6.289 -2.172 3.015 1.00 0.00 C ATOM 9 C TYR A 1 5.371 -3.079 2.196 1.00 0.00 C ATOM 10 O TYR A 1 5.371 -3.004 0.969 1.00 0.00 O ATOM 11 CB TYR A 1 5.628 -0.804 3.228 1.00 0.00 C ATOM 12 CG TYR A 1 6.478 0.202 3.980 1.00 0.00 C ATOM 13 CD1 TYR A 1 6.554 0.148 5.384 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.199 1.189 3.281 1.00 0.00 C ATOM 15 CE1 TYR A 1 7.357 1.068 6.082 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.032 2.080 3.977 1.00 0.00 C ATOM 17 CZ TYR A 1 8.112 2.019 5.378 1.00 0.00 C ATOM 18 OH TYR A 1 8.901 2.897 6.058 1.00 0.00 O ATOM 0 H1 TYR A 1 8.158 -1.354 2.814 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.012 -2.933 2.205 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.347 -1.627 1.346 1.00 0.00 H new ATOM 0 HA TYR A 1 6.475 -2.620 3.991 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.370 -0.385 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.694 -0.948 3.771 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.995 -0.601 5.926 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.111 1.261 2.207 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.393 1.043 7.161 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.611 2.813 3.435 1.00 0.00 H new ATOM 0 HH TYR A 1 9.357 3.487 5.422 1.00 0.00 H new ATOM 28 N LYS A 2 4.580 -3.922 2.861 1.00 0.00 N ATOM 29 CA LYS A 2 3.628 -4.819 2.223 1.00 0.00 C ATOM 30 C LYS A 2 2.236 -4.406 2.690 1.00 0.00 C ATOM 31 O LYS A 2 2.021 -4.169 3.876 1.00 0.00 O ATOM 32 CB LYS A 2 3.962 -6.278 2.551 1.00 0.00 C ATOM 33 CG LYS A 2 5.110 -6.755 1.651 1.00 0.00 C ATOM 34 CD LYS A 2 5.538 -8.183 2.013 1.00 0.00 C ATOM 35 CE LYS A 2 6.317 -8.834 0.863 1.00 0.00 C ATOM 36 NZ LYS A 2 7.508 -8.050 0.496 1.00 0.00 N ATOM 0 H LYS A 2 4.587 -3.998 3.878 1.00 0.00 H new ATOM 0 HA LYS A 2 3.674 -4.745 1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.245 -6.371 3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.084 -6.906 2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.797 -6.719 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.960 -6.080 1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.156 -8.164 2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.657 -8.782 2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.619 -9.840 1.153 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.666 -8.935 -0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.363 -7.614 -0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.666 -7.306 1.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.338 -8.676 0.460 1.00 0.00 H new ATOM 50 N CYS A 3 1.297 -4.302 1.750 1.00 0.00 N ATOM 51 CA CYS A 3 -0.067 -3.857 2.008 1.00 0.00 C ATOM 52 C CYS A 3 -0.899 -4.832 2.850 1.00 0.00 C ATOM 53 O CYS A 3 -1.911 -4.433 3.421 1.00 0.00 O ATOM 54 CB CYS A 3 -0.726 -3.471 0.679 1.00 0.00 C ATOM 55 SG CYS A 3 -2.436 -3.984 0.461 1.00 0.00 S ATOM 0 H CYS A 3 1.469 -4.530 0.771 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.020 -2.972 2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.678 -2.387 0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.135 -3.896 -0.132 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.573 -4.555 -0.699 1.00 0.00 H new ATOM 60 N GLY A 4 -0.505 -6.105 2.955 1.00 0.00 N ATOM 61 CA GLY A 4 -1.228 -7.076 3.773 1.00 0.00 C ATOM 62 C GLY A 4 -2.484 -7.593 3.074 1.00 0.00 C ATOM 63 O GLY A 4 -2.652 -8.801 2.932 1.00 0.00 O ATOM 0 H GLY A 4 0.314 -6.485 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.571 -7.915 4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.505 -6.616 4.722 1.00 0.00 H new ATOM 67 N LEU A 5 -3.359 -6.694 2.610 1.00 0.00 N ATOM 68 CA LEU A 5 -4.573 -7.079 1.896 1.00 0.00 C ATOM 69 C LEU A 5 -4.159 -7.719 0.565 1.00 0.00 C ATOM 70 O LEU A 5 -4.846 -8.593 0.042 1.00 0.00 O ATOM 71 CB LEU A 5 -5.470 -5.856 1.635 1.00 0.00 C ATOM 72 CG LEU A 5 -6.116 -5.230 2.885 1.00 0.00 C ATOM 73 CD1 LEU A 5 -5.127 -4.509 3.810 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.165 -4.207 2.431 1.00 0.00 C ATOM 0 H LEU A 5 -3.243 -5.687 2.720 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.144 -7.785 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.876 -5.092 1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.262 -6.148 0.946 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.545 -6.054 3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.663 -4.097 4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.374 -5.216 4.159 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.640 -3.701 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.633 -3.753 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.683 -3.432 1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.925 -4.707 1.831 1.00 0.00 H new ATOM 86 N CYS A 6 -3.010 -7.290 0.037 1.00 0.00 N ATOM 87 CA CYS A 6 -2.365 -7.793 -1.159 1.00 0.00 C ATOM 88 C CYS A 6 -0.906 -7.391 -0.948 1.00 0.00 C ATOM 89 O CYS A 6 -0.567 -6.210 -0.954 1.00 0.00 O ATOM 90 CB CYS A 6 -3.040 -7.272 -2.435 1.00 0.00 C ATOM 91 SG CYS A 6 -2.549 -5.657 -3.073 1.00 0.00 S ATOM 0 H CYS A 6 -2.479 -6.533 0.468 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.444 -8.870 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.869 -8.005 -3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.114 -7.244 -2.253 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.516 -5.225 -2.413 1.00 0.00 H new ATOM 96 N GLU A 7 -0.033 -8.362 -0.677 1.00 0.00 N ATOM 97 CA GLU A 7 1.355 -8.115 -0.310 1.00 0.00 C ATOM 98 C GLU A 7 2.280 -7.648 -1.439 1.00 0.00 C ATOM 99 O GLU A 7 3.351 -8.210 -1.651 1.00 0.00 O ATOM 100 CB GLU A 7 1.897 -9.322 0.469 1.00 0.00 C ATOM 101 CG GLU A 7 1.774 -10.656 -0.289 1.00 0.00 C ATOM 102 CD GLU A 7 2.535 -11.774 0.421 1.00 0.00 C ATOM 103 OE1 GLU A 7 3.754 -11.587 0.632 1.00 0.00 O ATOM 104 OE2 GLU A 7 1.884 -12.790 0.745 1.00 0.00 O ATOM 0 H GLU A 7 -0.276 -9.352 -0.708 1.00 0.00 H new ATOM 0 HA GLU A 7 1.350 -7.239 0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.946 -9.147 0.709 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.362 -9.402 1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.723 -10.930 -0.378 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.160 -10.538 -1.302 1.00 0.00 H new ATOM 111 N ARG A 8 1.892 -6.584 -2.138 1.00 0.00 N ATOM 112 CA ARG A 8 2.720 -5.971 -3.157 1.00 0.00 C ATOM 113 C ARG A 8 3.767 -5.153 -2.394 1.00 0.00 C ATOM 114 O ARG A 8 3.436 -4.473 -1.423 1.00 0.00 O ATOM 115 CB ARG A 8 1.855 -5.117 -4.091 1.00 0.00 C ATOM 116 CG ARG A 8 1.099 -6.006 -5.081 1.00 0.00 C ATOM 117 CD ARG A 8 0.093 -5.187 -5.900 1.00 0.00 C ATOM 118 NE ARG A 8 -0.445 -5.976 -7.019 1.00 0.00 N ATOM 119 CZ ARG A 8 -1.343 -6.965 -6.915 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.870 -7.283 -5.732 1.00 0.00 N ATOM 121 NH2 ARG A 8 -1.710 -7.646 -8.001 1.00 0.00 N ATOM 0 H ARG A 8 0.990 -6.126 -2.008 1.00 0.00 H new ATOM 0 HA ARG A 8 3.213 -6.699 -3.802 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.147 -4.530 -3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.483 -4.410 -4.633 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.807 -6.494 -5.751 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.576 -6.795 -4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.723 -4.859 -5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.577 -4.289 -6.284 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.105 -5.751 -7.954 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.590 -6.772 -4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.553 -8.038 -5.664 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.307 -7.414 -8.909 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.393 -8.399 -7.924 1.00 0.00 H new ATOM 135 N SER A 9 5.026 -5.252 -2.813 1.00 0.00 N ATOM 136 CA SER A 9 6.154 -4.585 -2.183 1.00 0.00 C ATOM 137 C SER A 9 6.249 -3.109 -2.582 1.00 0.00 C ATOM 138 O SER A 9 6.529 -2.802 -3.740 1.00 0.00 O ATOM 139 CB SER A 9 7.439 -5.321 -2.578 1.00 0.00 C ATOM 140 OG SER A 9 7.273 -6.711 -2.365 1.00 0.00 O ATOM 0 H SER A 9 5.293 -5.814 -3.621 1.00 0.00 H new ATOM 0 HA SER A 9 6.012 -4.613 -1.103 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.674 -5.128 -3.625 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.278 -4.950 -1.990 1.00 0.00 H new ATOM 0 HG SER A 9 8.094 -7.181 -2.619 1.00 0.00 H new ATOM 146 N PHE A 10 6.043 -2.205 -1.625 1.00 0.00 N ATOM 147 CA PHE A 10 6.128 -0.763 -1.797 1.00 0.00 C ATOM 148 C PHE A 10 7.312 -0.256 -0.988 1.00 0.00 C ATOM 149 O PHE A 10 7.261 -0.232 0.237 1.00 0.00 O ATOM 150 CB PHE A 10 4.835 -0.110 -1.311 1.00 0.00 C ATOM 151 CG PHE A 10 3.636 -0.530 -2.126 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.508 -0.069 -3.446 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.774 -1.531 -1.649 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.517 -0.607 -4.284 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.767 -2.051 -2.471 1.00 0.00 C ATOM 156 CZ PHE A 10 1.662 -1.617 -3.806 1.00 0.00 C ATOM 0 H PHE A 10 5.803 -2.473 -0.671 1.00 0.00 H new ATOM 0 HA PHE A 10 6.265 -0.513 -2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.670 -0.371 -0.266 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.940 0.974 -1.356 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.171 0.699 -3.817 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.889 -1.902 -0.641 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.411 -0.245 -5.296 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.074 -2.782 -2.082 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.926 -2.059 -4.462 1.00 0.00 H new ATOM 166 N VAL A 11 8.383 0.147 -1.666 1.00 0.00 N ATOM 167 CA VAL A 11 9.582 0.632 -0.992 1.00 0.00 C ATOM 168 C VAL A 11 9.287 1.864 -0.127 1.00 0.00 C ATOM 169 O VAL A 11 9.719 1.940 1.020 1.00 0.00 O ATOM 170 CB VAL A 11 10.726 0.861 -2.000 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.133 -0.470 -2.647 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.395 1.876 -3.105 1.00 0.00 C ATOM 0 H VAL A 11 8.444 0.147 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 11 9.922 -0.141 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 11 11.548 1.283 -1.422 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.942 -0.297 -3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.470 -1.162 -1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.277 -0.898 -3.169 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.251 1.980 -3.772 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.533 1.527 -3.673 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.166 2.842 -2.655 1.00 0.00 H new ATOM 182 N GLU A 12 8.556 2.833 -0.680 1.00 0.00 N ATOM 183 CA GLU A 12 8.215 4.077 -0.036 1.00 0.00 C ATOM 184 C GLU A 12 6.867 3.979 0.694 1.00 0.00 C ATOM 185 O GLU A 12 5.895 3.444 0.157 1.00 0.00 O ATOM 186 CB GLU A 12 8.206 5.092 -1.182 1.00 0.00 C ATOM 187 CG GLU A 12 7.831 6.512 -0.797 1.00 0.00 C ATOM 188 CD GLU A 12 8.758 7.121 0.251 1.00 0.00 C ATOM 189 OE1 GLU A 12 8.513 6.838 1.444 1.00 0.00 O ATOM 190 OE2 GLU A 12 9.692 7.841 -0.159 1.00 0.00 O ATOM 0 H GLU A 12 8.177 2.758 -1.624 1.00 0.00 H new ATOM 0 HA GLU A 12 8.918 4.363 0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.196 5.108 -1.638 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.509 4.745 -1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.843 7.138 -1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.810 6.520 -0.416 1.00 0.00 H new ATOM 197 N LYS A 13 6.800 4.523 1.914 1.00 0.00 N ATOM 198 CA LYS A 13 5.574 4.526 2.707 1.00 0.00 C ATOM 199 C LYS A 13 4.485 5.298 1.955 1.00 0.00 C ATOM 200 O LYS A 13 3.320 4.907 1.942 1.00 0.00 O ATOM 201 CB LYS A 13 5.828 5.064 4.124 1.00 0.00 C ATOM 202 CG LYS A 13 6.227 6.546 4.192 1.00 0.00 C ATOM 203 CD LYS A 13 6.531 6.934 5.645 1.00 0.00 C ATOM 204 CE LYS A 13 6.797 8.438 5.788 1.00 0.00 C ATOM 205 NZ LYS A 13 7.954 8.871 4.985 1.00 0.00 N ATOM 0 H LYS A 13 7.592 4.971 2.374 1.00 0.00 H new ATOM 0 HA LYS A 13 5.221 3.504 2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.927 4.918 4.719 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.615 4.469 4.587 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.102 6.726 3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.422 7.168 3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.692 6.651 6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.399 6.376 5.996 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.912 8.994 5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.973 8.677 6.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.163 9.870 5.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.781 8.289 5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.736 8.761 3.974 1.00 0.00 H new ATOM 219 N SER A 14 4.868 6.397 1.306 1.00 0.00 N ATOM 220 CA SER A 14 3.975 7.198 0.493 1.00 0.00 C ATOM 221 C SER A 14 3.373 6.335 -0.623 1.00 0.00 C ATOM 222 O SER A 14 2.184 6.446 -0.910 1.00 0.00 O ATOM 223 CB SER A 14 4.754 8.398 -0.062 1.00 0.00 C ATOM 224 OG SER A 14 5.792 8.746 0.842 1.00 0.00 O ATOM 0 H SER A 14 5.823 6.755 1.335 1.00 0.00 H new ATOM 0 HA SER A 14 3.146 7.576 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.174 8.153 -1.038 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.084 9.245 -0.207 1.00 0.00 H new ATOM 0 HG SER A 14 6.291 9.511 0.488 1.00 0.00 H new ATOM 230 N ALA A 15 4.181 5.462 -1.240 1.00 0.00 N ATOM 231 CA ALA A 15 3.713 4.580 -2.301 1.00 0.00 C ATOM 232 C ALA A 15 2.712 3.582 -1.727 1.00 0.00 C ATOM 233 O ALA A 15 1.674 3.342 -2.339 1.00 0.00 O ATOM 234 CB ALA A 15 4.874 3.867 -2.999 1.00 0.00 C ATOM 0 H ALA A 15 5.170 5.353 -1.015 1.00 0.00 H new ATOM 0 HA ALA A 15 3.217 5.183 -3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.484 3.219 -3.784 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.543 4.606 -3.439 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.422 3.268 -2.272 1.00 0.00 H new ATOM 240 N LEU A 16 3.000 3.007 -0.553 1.00 0.00 N ATOM 241 CA LEU A 16 2.105 2.085 0.105 1.00 0.00 C ATOM 242 C LEU A 16 0.770 2.804 0.321 1.00 0.00 C ATOM 243 O LEU A 16 -0.284 2.327 -0.094 1.00 0.00 O ATOM 244 CB LEU A 16 2.798 1.677 1.412 1.00 0.00 C ATOM 245 CG LEU A 16 2.151 0.557 2.217 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.698 0.831 2.574 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.173 -0.768 1.475 1.00 0.00 C ATOM 0 H LEU A 16 3.866 3.177 -0.042 1.00 0.00 H new ATOM 0 HA LEU A 16 1.891 1.184 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.819 1.378 1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.864 2.558 2.050 1.00 0.00 H new ATOM 0 HG LEU A 16 2.751 0.507 3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.300 -0.007 3.147 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.635 1.741 3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.116 0.955 1.661 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.701 -1.536 2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.629 -0.668 0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.205 -1.052 1.268 1.00 0.00 H new ATOM 259 N SER A 17 0.829 3.974 0.963 1.00 0.00 N ATOM 260 CA SER A 17 -0.338 4.795 1.238 1.00 0.00 C ATOM 261 C SER A 17 -1.129 5.022 -0.052 1.00 0.00 C ATOM 262 O SER A 17 -2.333 4.787 -0.095 1.00 0.00 O ATOM 263 CB SER A 17 0.094 6.120 1.876 1.00 0.00 C ATOM 264 OG SER A 17 0.925 5.883 2.997 1.00 0.00 O ATOM 0 H SER A 17 1.701 4.376 1.307 1.00 0.00 H new ATOM 0 HA SER A 17 -0.990 4.281 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.626 6.727 1.143 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.785 6.687 2.181 1.00 0.00 H new ATOM 0 HG SER A 17 1.836 5.688 2.693 1.00 0.00 H new ATOM 270 N ARG A 18 -0.443 5.461 -1.110 1.00 0.00 N ATOM 271 CA ARG A 18 -1.055 5.696 -2.407 1.00 0.00 C ATOM 272 C ARG A 18 -1.724 4.416 -2.917 1.00 0.00 C ATOM 273 O ARG A 18 -2.838 4.468 -3.437 1.00 0.00 O ATOM 274 CB ARG A 18 0.003 6.222 -3.387 1.00 0.00 C ATOM 275 CG ARG A 18 -0.628 6.717 -4.695 1.00 0.00 C ATOM 276 CD ARG A 18 0.441 7.228 -5.670 1.00 0.00 C ATOM 277 NE ARG A 18 1.258 8.308 -5.092 1.00 0.00 N ATOM 278 CZ ARG A 18 0.880 9.587 -4.958 1.00 0.00 C ATOM 279 NH1 ARG A 18 -0.338 9.981 -5.334 1.00 0.00 N ATOM 280 NH2 ARG A 18 1.729 10.476 -4.444 1.00 0.00 N ATOM 0 H ARG A 18 0.557 5.662 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.834 6.453 -2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.558 7.036 -2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.721 5.431 -3.606 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.190 5.907 -5.160 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.338 7.515 -4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.089 6.401 -5.960 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.042 7.588 -6.578 1.00 0.00 H new ATOM 0 HE ARG A 18 2.192 8.062 -4.765 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.993 9.306 -5.728 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.614 10.957 -5.227 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.662 10.182 -4.155 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.446 11.450 -4.340 1.00 0.00 H new ATOM 294 N HIS A 19 -1.069 3.260 -2.765 1.00 0.00 N ATOM 295 CA HIS A 19 -1.628 2.005 -3.225 1.00 0.00 C ATOM 296 C HIS A 19 -2.963 1.721 -2.526 1.00 0.00 C ATOM 297 O HIS A 19 -3.856 1.139 -3.141 1.00 0.00 O ATOM 298 CB HIS A 19 -0.588 0.892 -3.090 1.00 0.00 C ATOM 299 CG HIS A 19 -1.193 -0.466 -3.276 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.794 -0.947 -4.417 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.468 -1.329 -2.258 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.421 -2.086 -4.081 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.271 -2.339 -2.773 1.00 0.00 N ATOM 0 H HIS A 19 -0.152 3.178 -2.326 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.869 2.063 -4.287 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.201 1.042 -3.827 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.121 0.949 -2.107 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.768 -0.519 -5.343 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.125 -1.244 -1.238 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.970 -2.712 -4.769 1.00 0.00 H new ATOM 311 N GLN A 20 -3.150 2.149 -1.270 1.00 0.00 N ATOM 312 CA GLN A 20 -4.434 1.961 -0.608 1.00 0.00 C ATOM 313 C GLN A 20 -5.598 2.634 -1.343 1.00 0.00 C ATOM 314 O GLN A 20 -6.748 2.404 -0.979 1.00 0.00 O ATOM 315 CB GLN A 20 -4.356 2.343 0.869 1.00 0.00 C ATOM 316 CG GLN A 20 -3.266 1.561 1.611 1.00 0.00 C ATOM 317 CD GLN A 20 -3.430 0.047 1.547 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.904 -0.582 2.488 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.018 -0.546 0.436 1.00 0.00 N ATOM 0 H GLN A 20 -2.440 2.618 -0.707 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.659 0.895 -0.651 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.158 3.411 0.957 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.320 2.158 1.342 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.295 1.828 1.194 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.260 1.871 2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.629 0.011 -0.325 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.090 -1.559 0.342 1.00 0.00 H new ATOM 328 N ARG A 21 -5.346 3.422 -2.396 1.00 0.00 N ATOM 329 CA ARG A 21 -6.415 3.954 -3.228 1.00 0.00 C ATOM 330 C ARG A 21 -7.321 2.796 -3.682 1.00 0.00 C ATOM 331 O ARG A 21 -8.533 2.978 -3.782 1.00 0.00 O ATOM 332 CB ARG A 21 -5.799 4.684 -4.432 1.00 0.00 C ATOM 333 CG ARG A 21 -6.859 5.296 -5.357 1.00 0.00 C ATOM 334 CD ARG A 21 -6.192 5.991 -6.547 1.00 0.00 C ATOM 335 NE ARG A 21 -7.199 6.560 -7.454 1.00 0.00 N ATOM 336 CZ ARG A 21 -6.932 7.101 -8.650 1.00 0.00 C ATOM 337 NH1 ARG A 21 -5.675 7.177 -9.094 1.00 0.00 N ATOM 338 NH2 ARG A 21 -7.927 7.569 -9.402 1.00 0.00 N ATOM 0 H ARG A 21 -4.409 3.701 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.020 4.666 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.136 5.472 -4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.186 3.985 -5.001 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.533 4.517 -5.714 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.465 6.012 -4.802 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.532 6.781 -6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.571 5.278 -7.088 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.173 6.542 -7.150 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.909 6.822 -8.521 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.480 7.590 -10.006 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.889 7.515 -9.067 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.727 7.982 -10.313 1.00 0.00 H new ATOM 352 N VAL A 22 -6.750 1.609 -3.947 1.00 0.00 N ATOM 353 CA VAL A 22 -7.541 0.455 -4.380 1.00 0.00 C ATOM 354 C VAL A 22 -8.290 -0.208 -3.206 1.00 0.00 C ATOM 355 O VAL A 22 -9.259 -0.928 -3.433 1.00 0.00 O ATOM 356 CB VAL A 22 -6.714 -0.554 -5.216 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.471 0.023 -5.889 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.208 -1.746 -4.414 1.00 0.00 C ATOM 0 H VAL A 22 -5.749 1.428 -3.868 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.308 0.837 -5.054 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.448 -0.850 -5.965 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.963 -0.762 -6.449 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.764 0.823 -6.570 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.798 0.421 -5.130 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.638 -2.408 -5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.568 -1.395 -3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.055 -2.290 -3.996 1.00 0.00 H new ATOM 368 N HIS A 23 -7.853 0.022 -1.961 1.00 0.00 N ATOM 369 CA HIS A 23 -8.441 -0.530 -0.746 1.00 0.00 C ATOM 370 C HIS A 23 -7.821 0.146 0.476 1.00 0.00 C ATOM 371 O HIS A 23 -6.650 -0.068 0.776 1.00 0.00 O ATOM 372 CB HIS A 23 -8.325 -2.063 -0.660 1.00 0.00 C ATOM 373 CG HIS A 23 -7.107 -2.737 -1.254 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.180 -3.801 -2.125 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.774 -2.507 -0.998 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.928 -4.184 -2.415 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.044 -3.461 -1.720 1.00 0.00 N ATOM 0 H HIS A 23 -7.050 0.621 -1.771 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.510 -0.319 -0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.374 -2.339 0.393 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.205 -2.488 -1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.367 -1.736 -0.360 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.670 -4.967 -3.113 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.031 -3.581 -1.716 1.00 0.00 H new ATOM 385 N LYS A 24 -8.604 0.966 1.179 1.00 0.00 N ATOM 386 CA LYS A 24 -8.176 1.685 2.359 1.00 0.00 C ATOM 387 C LYS A 24 -8.886 1.089 3.574 1.00 0.00 C ATOM 388 O LYS A 24 -8.961 -0.127 3.731 1.00 0.00 O ATOM 389 CB LYS A 24 -8.371 3.200 2.132 1.00 0.00 C ATOM 390 CG LYS A 24 -9.813 3.625 1.793 1.00 0.00 C ATOM 391 CD LYS A 24 -10.035 3.772 0.277 1.00 0.00 C ATOM 392 CE LYS A 24 -11.463 4.234 -0.040 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.476 3.264 0.417 1.00 0.00 N ATOM 0 H LYS A 24 -9.576 1.146 0.929 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.111 1.572 2.560 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.053 3.731 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.714 3.519 1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.510 2.888 2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.036 4.572 2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.321 4.489 -0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.843 2.818 -0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.645 5.198 0.435 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.565 4.384 -1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.407 3.529 0.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.223 2.313 0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.514 3.265 1.456 1.00 0.00 H new