USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 10 CYS SG : rot 136:sc= 1.56 USER MOD Set 1.2: A 13 CYS SG : rot -42:sc= 1.35 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.191 K(o=1.8,f=-3.6) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.962 K(o=1.8,f=-3.9) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0356 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.588 -1.619 -1.514 1.00 0.00 N ATOM 69 CA TYR A 8 -5.324 -2.190 -2.001 1.00 0.00 C ATOM 70 C TYR A 8 -4.520 -2.774 -0.835 1.00 0.00 C ATOM 71 O TYR A 8 -4.536 -2.204 0.255 1.00 0.00 O ATOM 72 CB TYR A 8 -4.510 -1.105 -2.725 1.00 0.00 C ATOM 73 CG TYR A 8 -5.186 -0.500 -3.943 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.143 0.524 -3.789 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.845 -0.950 -5.233 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.752 1.101 -4.919 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.452 -0.377 -6.367 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.408 0.652 -6.213 1.00 0.00 C ATOM 79 OH TYR A 8 -6.998 1.214 -7.303 1.00 0.00 O ATOM 0 HA TYR A 8 -5.543 -2.995 -2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.288 -0.306 -2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.556 -1.533 -3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.410 0.867 -2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.115 -1.737 -5.353 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.482 1.887 -4.797 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.187 -0.724 -7.355 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.650 0.793 -8.117 1.00 0.00 H new ATOM 89 N VAL A 9 -3.812 -3.890 -1.036 1.00 0.00 N ATOM 90 CA VAL A 9 -3.168 -4.644 0.058 1.00 0.00 C ATOM 91 C VAL A 9 -1.646 -4.718 -0.093 1.00 0.00 C ATOM 92 O VAL A 9 -1.130 -4.979 -1.182 1.00 0.00 O ATOM 93 CB VAL A 9 -3.781 -6.051 0.220 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.263 -6.735 1.492 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.312 -5.992 0.321 1.00 0.00 C ATOM 0 H VAL A 9 -3.666 -4.300 -1.958 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.368 -4.085 0.972 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.487 -6.616 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.711 -7.725 1.581 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.179 -6.831 1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.531 -6.136 2.362 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.708 -7.001 0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.597 -5.391 1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.719 -5.542 -0.584 1.00 0.00 H new ATOM 105 N CYS A 10 -0.935 -4.528 1.022 1.00 0.00 N ATOM 106 CA CYS A 10 0.517 -4.626 1.128 1.00 0.00 C ATOM 107 C CYS A 10 1.012 -6.052 0.842 1.00 0.00 C ATOM 108 O CYS A 10 0.638 -7.005 1.525 1.00 0.00 O ATOM 109 CB CYS A 10 0.887 -4.127 2.532 1.00 0.00 C ATOM 110 SG CYS A 10 2.686 -3.983 2.749 1.00 0.00 S ATOM 0 H CYS A 10 -1.377 -4.292 1.910 1.00 0.00 H new ATOM 0 HA CYS A 10 1.012 -4.011 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.422 -3.157 2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.485 -4.812 3.278 1.00 0.00 H new ATOM 0 HG CYS A 10 2.963 -2.861 3.344 1.00 0.00 H new ATOM 115 N ALA A 11 1.895 -6.201 -0.147 1.00 0.00 N ATOM 116 CA ALA A 11 2.511 -7.484 -0.482 1.00 0.00 C ATOM 117 C ALA A 11 3.549 -7.951 0.568 1.00 0.00 C ATOM 118 O ALA A 11 4.058 -9.071 0.479 1.00 0.00 O ATOM 119 CB ALA A 11 3.110 -7.375 -1.890 1.00 0.00 C ATOM 0 H ALA A 11 2.204 -5.431 -0.740 1.00 0.00 H new ATOM 0 HA ALA A 11 1.745 -8.259 -0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.576 -8.322 -2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.321 -7.141 -2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.860 -6.584 -1.906 1.00 0.00 H new ATOM 125 N LEU A 12 3.868 -7.098 1.553 1.00 0.00 N ATOM 126 CA LEU A 12 4.899 -7.325 2.566 1.00 0.00 C ATOM 127 C LEU A 12 4.284 -7.723 3.919 1.00 0.00 C ATOM 128 O LEU A 12 4.684 -8.732 4.502 1.00 0.00 O ATOM 129 CB LEU A 12 5.777 -6.067 2.710 1.00 0.00 C ATOM 130 CG LEU A 12 6.529 -5.590 1.450 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.680 -4.856 0.403 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.589 -4.589 1.891 1.00 0.00 C ATOM 0 H LEU A 12 3.396 -6.201 1.666 1.00 0.00 H new ATOM 0 HA LEU A 12 5.523 -8.157 2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.144 -5.250 3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.512 -6.255 3.493 1.00 0.00 H new ATOM 0 HG LEU A 12 6.908 -6.499 0.983 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.310 -4.567 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.886 -5.515 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.241 -3.965 0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.138 -4.233 1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.109 -3.745 2.387 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.279 -5.071 2.583 1.00 0.00 H new ATOM 144 N CYS A 13 3.306 -6.936 4.394 1.00 0.00 N ATOM 145 CA CYS A 13 2.599 -7.147 5.679 1.00 0.00 C ATOM 146 C CYS A 13 1.088 -7.496 5.595 1.00 0.00 C ATOM 147 O CYS A 13 0.441 -7.695 6.630 1.00 0.00 O ATOM 148 CB CYS A 13 2.916 -6.017 6.670 1.00 0.00 C ATOM 149 SG CYS A 13 2.136 -4.440 6.233 1.00 0.00 S ATOM 0 H CYS A 13 2.973 -6.115 3.888 1.00 0.00 H new ATOM 0 HA CYS A 13 3.011 -8.077 6.072 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.587 -6.314 7.666 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.996 -5.879 6.719 1.00 0.00 H new ATOM 0 HG CYS A 13 2.229 -4.251 4.950 1.00 0.00 H new ATOM 154 N LEU A 14 0.527 -7.635 4.384 1.00 0.00 N ATOM 155 CA LEU A 14 -0.846 -8.104 4.108 1.00 0.00 C ATOM 156 C LEU A 14 -1.968 -7.226 4.717 1.00 0.00 C ATOM 157 O LEU A 14 -3.080 -7.694 4.983 1.00 0.00 O ATOM 158 CB LEU A 14 -0.977 -9.626 4.379 1.00 0.00 C ATOM 159 CG LEU A 14 -0.254 -10.598 3.420 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.762 -10.484 1.981 1.00 0.00 C ATOM 161 CD2 LEU A 14 1.272 -10.473 3.403 1.00 0.00 C ATOM 0 H LEU A 14 1.039 -7.414 3.530 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.017 -7.967 3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.611 -9.818 5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.038 -9.877 4.371 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.499 -11.577 3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.222 -11.188 1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.827 -10.713 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.599 -9.470 1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.688 -11.195 2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.551 -9.465 3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.664 -10.669 4.401 1.00 0.00 H new ATOM 173 N LYS A 15 -1.690 -5.929 4.906 1.00 0.00 N ATOM 174 CA LYS A 15 -2.621 -4.892 5.389 1.00 0.00 C ATOM 175 C LYS A 15 -3.310 -4.146 4.241 1.00 0.00 C ATOM 176 O LYS A 15 -2.651 -3.809 3.258 1.00 0.00 O ATOM 177 CB LYS A 15 -1.813 -3.921 6.254 1.00 0.00 C ATOM 178 CG LYS A 15 -2.678 -2.842 6.923 1.00 0.00 C ATOM 179 CD LYS A 15 -1.884 -2.052 7.971 1.00 0.00 C ATOM 180 CE LYS A 15 -2.752 -0.917 8.528 1.00 0.00 C ATOM 181 NZ LYS A 15 -2.053 -0.163 9.602 1.00 0.00 N ATOM 0 H LYS A 15 -0.761 -5.552 4.717 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.419 -5.362 5.964 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.285 -4.484 7.024 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.055 -3.439 5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.060 -2.159 6.164 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.542 -3.309 7.396 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.571 -2.713 8.779 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.978 -1.644 7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.020 -0.235 7.721 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.682 -1.329 8.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.672 0.596 9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.819 -0.808 10.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.178 0.252 9.222 1.00 0.00 H new ATOM 195 N LYS A 16 -4.612 -3.856 4.374 1.00 0.00 N ATOM 196 CA LYS A 16 -5.425 -3.136 3.372 1.00 0.00 C ATOM 197 C LYS A 16 -5.465 -1.614 3.605 1.00 0.00 C ATOM 198 O LYS A 16 -5.506 -1.155 4.748 1.00 0.00 O ATOM 199 CB LYS A 16 -6.826 -3.775 3.302 1.00 0.00 C ATOM 200 CG LYS A 16 -7.684 -3.176 2.173 1.00 0.00 C ATOM 201 CD LYS A 16 -8.984 -3.948 1.910 1.00 0.00 C ATOM 202 CE LYS A 16 -8.736 -5.219 1.083 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.009 -5.832 0.624 1.00 0.00 N ATOM 0 H LYS A 16 -5.147 -4.121 5.201 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.947 -3.243 2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.726 -4.849 3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.335 -3.635 4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.929 -2.144 2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.095 -3.150 1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.445 -4.217 2.860 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.689 -3.304 1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.117 -4.976 0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.180 -5.940 1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.802 -6.687 0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.589 -6.086 1.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.528 -5.152 0.032 1.00 0.00 H new ATOM 217 N PHE A 17 -5.498 -0.852 2.511 1.00 0.00 N ATOM 218 CA PHE A 17 -5.509 0.616 2.448 1.00 0.00 C ATOM 219 C PHE A 17 -6.569 1.149 1.473 1.00 0.00 C ATOM 220 O PHE A 17 -6.916 0.498 0.485 1.00 0.00 O ATOM 221 CB PHE A 17 -4.118 1.118 2.027 1.00 0.00 C ATOM 222 CG PHE A 17 -3.036 0.804 3.039 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.329 -0.412 2.966 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.782 1.702 4.092 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.392 -0.739 3.958 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.843 1.374 5.086 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.160 0.148 5.023 1.00 0.00 C ATOM 0 H PHE A 17 -5.519 -1.269 1.581 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.763 0.989 3.440 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.852 0.669 1.070 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.160 2.196 1.873 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.508 -1.093 2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.309 2.644 4.137 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.850 -1.671 3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.648 2.062 5.895 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.453 -0.114 5.797 1.00 0.00 H new ATOM 237 N VAL A 18 -7.048 2.373 1.722 1.00 0.00 N ATOM 238 CA VAL A 18 -8.109 3.052 0.946 1.00 0.00 C ATOM 239 C VAL A 18 -7.716 3.383 -0.507 1.00 0.00 C ATOM 240 O VAL A 18 -8.585 3.509 -1.370 1.00 0.00 O ATOM 241 CB VAL A 18 -8.574 4.306 1.726 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.479 5.371 1.874 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.808 4.983 1.123 1.00 0.00 C ATOM 0 H VAL A 18 -6.701 2.943 2.493 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.939 2.353 0.840 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.829 3.906 2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.872 6.222 2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.630 4.948 2.411 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.156 5.701 0.886 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.075 5.853 1.722 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.588 5.299 0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.641 4.280 1.114 1.00 0.00 H new ATOM 253 N SER A 19 -6.416 3.499 -0.798 1.00 0.00 N ATOM 254 CA SER A 19 -5.871 3.860 -2.116 1.00 0.00 C ATOM 255 C SER A 19 -4.493 3.230 -2.348 1.00 0.00 C ATOM 256 O SER A 19 -3.738 2.990 -1.401 1.00 0.00 O ATOM 257 CB SER A 19 -5.797 5.390 -2.224 1.00 0.00 C ATOM 258 OG SER A 19 -5.092 5.809 -3.381 1.00 0.00 O ATOM 0 H SER A 19 -5.688 3.339 -0.101 1.00 0.00 H new ATOM 0 HA SER A 19 -6.533 3.470 -2.889 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.806 5.801 -2.246 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.309 5.793 -1.337 1.00 0.00 H new ATOM 0 HG SER A 19 -5.069 6.788 -3.413 1.00 0.00 H new ATOM 264 N SER A 20 -4.136 3.008 -3.615 1.00 0.00 N ATOM 265 CA SER A 20 -2.800 2.559 -4.025 1.00 0.00 C ATOM 266 C SER A 20 -1.710 3.556 -3.620 1.00 0.00 C ATOM 267 O SER A 20 -0.611 3.147 -3.256 1.00 0.00 O ATOM 268 CB SER A 20 -2.767 2.332 -5.541 1.00 0.00 C ATOM 269 OG SER A 20 -3.144 3.508 -6.241 1.00 0.00 O ATOM 0 H SER A 20 -4.776 3.137 -4.399 1.00 0.00 H new ATOM 0 HA SER A 20 -2.595 1.621 -3.509 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.765 2.029 -5.845 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.440 1.516 -5.805 1.00 0.00 H new ATOM 0 HG SER A 20 -3.113 3.338 -7.206 1.00 0.00 H new ATOM 275 N ILE A 21 -2.015 4.859 -3.587 1.00 0.00 N ATOM 276 CA ILE A 21 -1.087 5.912 -3.142 1.00 0.00 C ATOM 277 C ILE A 21 -0.821 5.820 -1.631 1.00 0.00 C ATOM 278 O ILE A 21 0.325 5.931 -1.189 1.00 0.00 O ATOM 279 CB ILE A 21 -1.633 7.304 -3.538 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.947 7.431 -5.049 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.664 8.414 -3.098 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.781 7.119 -5.998 1.00 0.00 C ATOM 0 H ILE A 21 -2.926 5.219 -3.872 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.131 5.765 -3.644 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.580 7.421 -3.012 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.774 6.763 -5.287 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.291 8.446 -5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.067 9.385 -3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.539 8.380 -2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.302 8.265 -3.580 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.110 7.239 -7.030 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.044 7.803 -5.798 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.448 6.093 -5.840 1.00 0.00 H new ATOM 294 N ARG A 22 -1.864 5.542 -0.837 1.00 0.00 N ATOM 295 CA ARG A 22 -1.768 5.341 0.622 1.00 0.00 C ATOM 296 C ARG A 22 -0.954 4.089 0.953 1.00 0.00 C ATOM 297 O ARG A 22 -0.112 4.126 1.849 1.00 0.00 O ATOM 298 CB ARG A 22 -3.178 5.262 1.235 1.00 0.00 C ATOM 299 CG ARG A 22 -4.007 6.551 1.070 1.00 0.00 C ATOM 300 CD ARG A 22 -3.611 7.696 2.005 1.00 0.00 C ATOM 301 NE ARG A 22 -3.902 7.394 3.423 1.00 0.00 N ATOM 302 CZ ARG A 22 -3.628 8.164 4.461 1.00 0.00 C ATOM 303 NH1 ARG A 22 -3.039 9.321 4.334 1.00 0.00 N ATOM 304 NH2 ARG A 22 -3.946 7.785 5.667 1.00 0.00 N ATOM 0 H ARG A 22 -2.815 5.448 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.246 6.194 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.717 4.434 0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.089 5.033 2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.916 6.895 0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.058 6.313 1.235 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.547 7.902 1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.144 8.601 1.713 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.359 6.504 3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.773 9.659 3.409 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.844 9.887 5.160 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.410 6.888 5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.731 8.385 6.463 1.00 0.00 H new ATOM 318 N LEU A 23 -1.132 3.016 0.175 1.00 0.00 N ATOM 319 CA LEU A 23 -0.333 1.800 0.260 1.00 0.00 C ATOM 320 C LEU A 23 1.135 2.062 -0.118 1.00 0.00 C ATOM 321 O LEU A 23 2.035 1.687 0.630 1.00 0.00 O ATOM 322 CB LEU A 23 -0.991 0.724 -0.624 1.00 0.00 C ATOM 323 CG LEU A 23 -0.101 -0.504 -0.872 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.307 -1.205 0.423 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.828 -1.508 -1.760 1.00 0.00 C ATOM 0 H LEU A 23 -1.853 2.973 -0.545 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.308 1.441 1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.920 0.399 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.257 1.168 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 23 0.803 -0.140 -1.361 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.934 -2.065 0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.863 -0.511 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.585 -1.540 0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.188 -2.374 -1.929 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.748 -1.827 -1.271 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.068 -1.042 -2.716 1.00 0.00 H new ATOM 337 N ARG A 24 1.399 2.743 -1.241 1.00 0.00 N ATOM 338 CA ARG A 24 2.768 3.063 -1.680 1.00 0.00 C ATOM 339 C ARG A 24 3.515 3.859 -0.615 1.00 0.00 C ATOM 340 O ARG A 24 4.609 3.465 -0.216 1.00 0.00 O ATOM 341 CB ARG A 24 2.725 3.833 -3.005 1.00 0.00 C ATOM 342 CG ARG A 24 2.445 2.910 -4.201 1.00 0.00 C ATOM 343 CD ARG A 24 2.059 3.734 -5.432 1.00 0.00 C ATOM 344 NE ARG A 24 1.723 2.867 -6.579 1.00 0.00 N ATOM 345 CZ ARG A 24 1.339 3.262 -7.781 1.00 0.00 C ATOM 346 NH1 ARG A 24 1.234 4.521 -8.099 1.00 0.00 N ATOM 347 NH2 ARG A 24 1.047 2.386 -8.699 1.00 0.00 N ATOM 0 H ARG A 24 0.674 3.087 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 24 3.309 2.129 -1.833 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.954 4.601 -2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.675 4.345 -3.157 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.328 2.310 -4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.641 2.217 -3.953 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.207 4.370 -5.193 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.883 4.394 -5.702 1.00 0.00 H new ATOM 0 HE ARG A 24 1.794 1.861 -6.429 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.451 5.241 -7.410 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.934 4.787 -9.037 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.114 1.389 -8.493 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.751 2.696 -9.625 1.00 0.00 H new ATOM 361 N SER A 25 2.885 4.914 -0.095 1.00 0.00 N ATOM 362 CA SER A 25 3.422 5.734 0.999 1.00 0.00 C ATOM 363 C SER A 25 3.700 4.910 2.264 1.00 0.00 C ATOM 364 O SER A 25 4.775 5.035 2.850 1.00 0.00 O ATOM 365 CB SER A 25 2.441 6.875 1.295 1.00 0.00 C ATOM 366 OG SER A 25 2.993 7.773 2.242 1.00 0.00 O ATOM 0 H SER A 25 1.973 5.230 -0.425 1.00 0.00 H new ATOM 0 HA SER A 25 4.381 6.143 0.682 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.206 7.408 0.374 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.504 6.467 1.675 1.00 0.00 H new ATOM 0 HG SER A 25 2.355 8.496 2.418 1.00 0.00 H new ATOM 372 N HIS A 26 2.803 3.982 2.631 1.00 0.00 N ATOM 373 CA HIS A 26 3.014 3.051 3.752 1.00 0.00 C ATOM 374 C HIS A 26 4.302 2.234 3.578 1.00 0.00 C ATOM 375 O HIS A 26 5.099 2.140 4.514 1.00 0.00 O ATOM 376 CB HIS A 26 1.792 2.129 3.926 1.00 0.00 C ATOM 377 CG HIS A 26 2.088 0.803 4.597 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.076 0.561 5.948 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.428 -0.375 3.981 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.359 -0.735 6.149 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.597 -1.364 4.972 1.00 0.00 N ATOM 0 H HIS A 26 1.908 3.855 2.158 1.00 0.00 H new ATOM 0 HA HIS A 26 3.130 3.644 4.659 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.037 2.656 4.510 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.358 1.935 2.945 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.884 1.250 6.676 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.546 -0.520 2.917 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.393 -1.212 7.117 1.00 0.00 H new ATOM 389 N ILE A 27 4.542 1.680 2.381 1.00 0.00 N ATOM 390 CA ILE A 27 5.731 0.858 2.123 1.00 0.00 C ATOM 391 C ILE A 27 7.005 1.684 2.330 1.00 0.00 C ATOM 392 O ILE A 27 7.945 1.196 2.957 1.00 0.00 O ATOM 393 CB ILE A 27 5.682 0.191 0.725 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.452 -0.732 0.561 1.00 0.00 C ATOM 395 CG2 ILE A 27 6.956 -0.641 0.500 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.207 -1.188 -0.884 1.00 0.00 C ATOM 0 H ILE A 27 3.926 1.787 1.575 1.00 0.00 H new ATOM 0 HA ILE A 27 5.743 0.042 2.845 1.00 0.00 H new ATOM 0 HB ILE A 27 5.609 0.992 -0.011 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.583 -1.611 1.192 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.566 -0.209 0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.917 -1.108 -0.484 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.830 0.008 0.559 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.026 -1.414 1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.328 -1.832 -0.918 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.044 -0.316 -1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.075 -1.740 -1.243 1.00 0.00 H new ATOM 408 N ARG A 28 7.037 2.945 1.889 1.00 0.00 N ATOM 409 CA ARG A 28 8.218 3.802 2.103 1.00 0.00 C ATOM 410 C ARG A 28 8.402 4.181 3.576 1.00 0.00 C ATOM 411 O ARG A 28 9.528 4.208 4.068 1.00 0.00 O ATOM 412 CB ARG A 28 8.162 5.086 1.266 1.00 0.00 C ATOM 413 CG ARG A 28 7.681 4.971 -0.190 1.00 0.00 C ATOM 414 CD ARG A 28 8.317 3.870 -1.050 1.00 0.00 C ATOM 415 NE ARG A 28 9.771 4.036 -1.237 1.00 0.00 N ATOM 416 CZ ARG A 28 10.404 4.907 -2.001 1.00 0.00 C ATOM 417 NH1 ARG A 28 9.791 5.830 -2.689 1.00 0.00 N ATOM 418 NH2 ARG A 28 11.700 4.847 -2.087 1.00 0.00 N ATOM 0 H ARG A 28 6.272 3.395 1.387 1.00 0.00 H new ATOM 0 HA ARG A 28 9.070 3.204 1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.510 5.793 1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.160 5.523 1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.603 4.811 -0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.857 5.928 -0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.126 2.902 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.832 3.857 -2.026 1.00 0.00 H new ATOM 0 HE ARG A 28 10.363 3.396 -0.708 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.774 5.903 -2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.328 6.479 -3.264 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.213 4.134 -1.568 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.204 5.513 -2.673 1.00 0.00 H new ATOM 432 N GLU A 29 7.305 4.458 4.281 1.00 0.00 N ATOM 433 CA GLU A 29 7.320 4.922 5.673 1.00 0.00 C ATOM 434 C GLU A 29 7.732 3.833 6.675 1.00 0.00 C ATOM 435 O GLU A 29 8.460 4.142 7.622 1.00 0.00 O ATOM 436 CB GLU A 29 5.943 5.492 6.054 1.00 0.00 C ATOM 437 CG GLU A 29 5.663 6.877 5.453 1.00 0.00 C ATOM 438 CD GLU A 29 6.491 7.982 6.141 1.00 0.00 C ATOM 439 OE1 GLU A 29 6.061 8.499 7.201 1.00 0.00 O ATOM 440 OE2 GLU A 29 7.576 8.345 5.627 1.00 0.00 O ATOM 0 H GLU A 29 6.365 4.366 3.897 1.00 0.00 H new ATOM 0 HA GLU A 29 8.079 5.702 5.731 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.169 4.799 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.873 5.556 7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.891 6.863 4.387 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.602 7.106 5.549 1.00 0.00 H new ATOM 447 N VAL A 30 7.299 2.574 6.486 1.00 0.00 N ATOM 448 CA VAL A 30 7.533 1.497 7.471 1.00 0.00 C ATOM 449 C VAL A 30 8.397 0.337 6.983 1.00 0.00 C ATOM 450 O VAL A 30 9.099 -0.272 7.793 1.00 0.00 O ATOM 451 CB VAL A 30 6.232 0.954 8.080 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.266 2.070 8.496 1.00 0.00 C ATOM 453 CG2 VAL A 30 5.460 -0.052 7.220 1.00 0.00 C ATOM 0 H VAL A 30 6.783 2.274 5.658 1.00 0.00 H new ATOM 0 HA VAL A 30 8.110 2.002 8.245 1.00 0.00 H new ATOM 0 HB VAL A 30 6.597 0.414 8.954 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.363 1.630 8.920 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.744 2.706 9.241 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.003 2.668 7.623 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.560 -0.367 7.748 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.181 0.415 6.276 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.089 -0.920 7.023 1.00 0.00 H new ATOM 463 N HIS A 31 8.376 0.027 5.683 1.00 0.00 N ATOM 464 CA HIS A 31 9.197 -1.053 5.109 1.00 0.00 C ATOM 465 C HIS A 31 10.479 -0.514 4.444 1.00 0.00 C ATOM 466 O HIS A 31 11.409 -1.279 4.173 1.00 0.00 O ATOM 467 CB HIS A 31 8.359 -1.912 4.149 1.00 0.00 C ATOM 468 CG HIS A 31 7.109 -2.514 4.752 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.042 -3.348 5.845 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.842 -2.430 4.244 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.770 -3.748 5.999 1.00 0.00 C ATOM 472 NE2 HIS A 31 4.978 -3.206 5.042 1.00 0.00 N ATOM 0 H HIS A 31 7.795 0.512 5.000 1.00 0.00 H new ATOM 0 HA HIS A 31 9.529 -1.695 5.925 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.073 -1.300 3.294 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.985 -2.719 3.768 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.551 -1.861 3.373 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.425 -4.411 6.779 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.973 -3.333 4.925 1.00 0.00 H new ATOM 480 N GLY A 32 10.546 0.802 4.214 1.00 0.00 N ATOM 481 CA GLY A 32 11.728 1.518 3.722 1.00 0.00 C ATOM 482 C GLY A 32 12.269 1.057 2.363 1.00 0.00 C ATOM 483 O GLY A 32 13.483 1.095 2.145 1.00 0.00 O ATOM 0 H GLY A 32 9.750 1.420 4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.485 2.578 3.655 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.523 1.419 4.461 1.00 0.00 H new