USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 15 CYS SG : rot 30:sc= -0.0438 USER MOD Set 1.2: A 18 CYS SG : rot -21:sc= -0.69 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.546 K(o=-1.3,f=-3.2) USER MOD Set 2.1: A 11 ASN : amide:sc= -1.83 X(o=-3.6,f=-3.5) USER MOD Set 2.2: A 21 SER OG : rot -130:sc= -1.8 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0482 (180deg=-0.371) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00581 X(o=-0.0058,f=-0.33) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -24:sc= 0.721 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.834 20.210 -0.330 1.00 0.00 N ATOM 100 CA ASN A 11 -0.406 20.052 -0.082 1.00 0.00 C ATOM 101 C ASN A 11 0.376 20.045 -1.392 1.00 0.00 C ATOM 102 O ASN A 11 -0.069 19.510 -2.407 1.00 0.00 O ATOM 103 CB ASN A 11 -0.142 18.756 0.689 1.00 0.00 C ATOM 104 CG ASN A 11 -1.176 18.506 1.770 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.996 18.906 2.920 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.265 17.840 1.403 1.00 0.00 N ATOM 0 HA ASN A 11 -0.070 20.899 0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.137 17.917 -0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.849 18.801 1.141 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.995 17.641 2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.371 17.528 0.438 1.00 0.00 H new ATOM 113 N PRO A 12 1.571 20.654 -1.370 1.00 0.00 N ATOM 114 CA PRO A 12 2.442 20.732 -2.547 1.00 0.00 C ATOM 115 C PRO A 12 3.030 19.376 -2.924 1.00 0.00 C ATOM 116 O PRO A 12 3.397 19.146 -4.076 1.00 0.00 O ATOM 117 CB PRO A 12 3.550 21.691 -2.106 1.00 0.00 C ATOM 118 CG PRO A 12 3.583 21.575 -0.621 1.00 0.00 C ATOM 119 CD PRO A 12 2.165 21.313 -0.195 1.00 0.00 C ATOM 0 HA PRO A 12 1.901 21.063 -3.433 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.509 21.417 -2.546 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.336 22.713 -2.419 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.241 20.764 -0.307 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.965 22.489 -0.166 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.122 20.675 0.688 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.643 22.237 0.054 1.00 0.00 H new ATOM 127 N TYR A 13 3.115 18.481 -1.946 1.00 0.00 N ATOM 128 CA TYR A 13 3.661 17.149 -2.174 1.00 0.00 C ATOM 129 C TYR A 13 2.797 16.084 -1.505 1.00 0.00 C ATOM 130 O TYR A 13 2.525 16.151 -0.306 1.00 0.00 O ATOM 131 CB TYR A 13 5.094 17.064 -1.647 1.00 0.00 C ATOM 132 CG TYR A 13 5.909 18.311 -1.905 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.602 18.478 -3.097 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.985 19.323 -0.956 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.348 19.615 -3.337 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.728 20.465 -1.188 1.00 0.00 C ATOM 137 CZ TYR A 13 7.408 20.606 -2.379 1.00 0.00 C ATOM 138 OH TYR A 13 8.149 21.741 -2.614 1.00 0.00 O ATOM 0 H TYR A 13 2.813 18.654 -0.987 1.00 0.00 H new ATOM 0 HA TYR A 13 3.665 16.966 -3.248 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.067 16.873 -0.574 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.592 16.212 -2.110 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.557 17.705 -3.850 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.455 19.215 -0.021 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.881 19.728 -4.269 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.776 21.243 -0.440 1.00 0.00 H new ATOM 0 HH TYR A 13 8.085 22.339 -1.840 1.00 0.00 H new ATOM 148 N LYS A 14 2.368 15.101 -2.289 1.00 0.00 N ATOM 149 CA LYS A 14 1.536 14.020 -1.775 1.00 0.00 C ATOM 150 C LYS A 14 2.169 12.662 -2.062 1.00 0.00 C ATOM 151 O LYS A 14 2.442 12.324 -3.215 1.00 0.00 O ATOM 152 CB LYS A 14 0.138 14.084 -2.395 1.00 0.00 C ATOM 153 CG LYS A 14 -0.902 13.280 -1.635 1.00 0.00 C ATOM 154 CD LYS A 14 -0.688 11.785 -1.809 1.00 0.00 C ATOM 155 CE LYS A 14 -1.871 10.988 -1.280 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.106 11.236 -2.074 1.00 0.00 N ATOM 0 H LYS A 14 2.583 15.031 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 14 1.453 14.142 -0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.182 15.125 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.188 13.720 -3.421 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.857 13.534 -0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.899 13.549 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.538 11.558 -2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.219 11.483 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.632 9.925 -1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.050 11.252 -0.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.786 10.467 -1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.529 12.141 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.867 11.274 -3.085 1.00 0.00 H new ATOM 170 N CYS A 15 2.400 11.887 -1.008 1.00 0.00 N ATOM 171 CA CYS A 15 3.000 10.565 -1.147 1.00 0.00 C ATOM 172 C CYS A 15 2.192 9.699 -2.108 1.00 0.00 C ATOM 173 O CYS A 15 0.991 9.503 -1.922 1.00 0.00 O ATOM 174 CB CYS A 15 3.096 9.880 0.218 1.00 0.00 C ATOM 175 SG CYS A 15 3.893 8.242 0.173 1.00 0.00 S ATOM 0 H CYS A 15 2.181 12.151 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 15 4.003 10.689 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.653 10.525 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.093 9.773 0.630 1.00 0.00 H new ATOM 0 HG CYS A 15 4.761 8.208 -0.794 1.00 0.00 H new ATOM 180 N SER A 16 2.859 9.182 -3.135 1.00 0.00 N ATOM 181 CA SER A 16 2.203 8.339 -4.127 1.00 0.00 C ATOM 182 C SER A 16 1.899 6.959 -3.552 1.00 0.00 C ATOM 183 O SER A 16 0.945 6.300 -3.965 1.00 0.00 O ATOM 184 CB SER A 16 3.080 8.203 -5.373 1.00 0.00 C ATOM 185 OG SER A 16 2.798 9.229 -6.309 1.00 0.00 O ATOM 0 H SER A 16 3.854 9.332 -3.302 1.00 0.00 H new ATOM 0 HA SER A 16 1.262 8.813 -4.404 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.131 8.245 -5.088 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.914 7.230 -5.834 1.00 0.00 H new ATOM 0 HG SER A 16 3.373 9.121 -7.096 1.00 0.00 H new ATOM 191 N GLN A 17 2.718 6.529 -2.597 1.00 0.00 N ATOM 192 CA GLN A 17 2.537 5.228 -1.966 1.00 0.00 C ATOM 193 C GLN A 17 1.224 5.175 -1.192 1.00 0.00 C ATOM 194 O GLN A 17 0.339 4.378 -1.505 1.00 0.00 O ATOM 195 CB GLN A 17 3.708 4.926 -1.028 1.00 0.00 C ATOM 196 CG GLN A 17 5.070 5.159 -1.661 1.00 0.00 C ATOM 197 CD GLN A 17 5.300 4.296 -2.886 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.838 4.616 -3.981 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.018 3.193 -2.707 1.00 0.00 N ATOM 0 H GLN A 17 3.512 7.063 -2.244 1.00 0.00 H new ATOM 0 HA GLN A 17 2.505 4.473 -2.751 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.619 5.548 -0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.642 3.889 -0.700 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.162 6.209 -1.939 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.848 4.954 -0.926 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.382 2.966 -1.782 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.205 2.573 -3.495 1.00 0.00 H new ATOM 208 N CYS A 18 1.104 6.029 -0.181 1.00 0.00 N ATOM 209 CA CYS A 18 -0.101 6.079 0.638 1.00 0.00 C ATOM 210 C CYS A 18 -0.771 7.446 0.536 1.00 0.00 C ATOM 211 O CYS A 18 -0.344 8.301 -0.239 1.00 0.00 O ATOM 212 CB CYS A 18 0.237 5.773 2.099 1.00 0.00 C ATOM 213 SG CYS A 18 1.595 6.782 2.775 1.00 0.00 S ATOM 0 H CYS A 18 1.827 6.696 0.091 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.794 5.325 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.654 5.928 2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.503 4.720 2.186 1.00 0.00 H new ATOM 0 HG CYS A 18 2.314 7.252 1.799 1.00 0.00 H new ATOM 218 N GLU A 19 -1.824 7.644 1.323 1.00 0.00 N ATOM 219 CA GLU A 19 -2.553 8.906 1.320 1.00 0.00 C ATOM 220 C GLU A 19 -1.856 9.940 2.201 1.00 0.00 C ATOM 221 O GLU A 19 -2.506 10.704 2.914 1.00 0.00 O ATOM 222 CB GLU A 19 -3.989 8.693 1.804 1.00 0.00 C ATOM 223 CG GLU A 19 -4.089 8.359 3.283 1.00 0.00 C ATOM 224 CD GLU A 19 -5.445 7.797 3.664 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.467 8.414 3.298 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.484 6.740 4.328 1.00 0.00 O ATOM 0 H GLU A 19 -2.191 6.946 1.970 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.574 9.281 0.297 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.569 9.594 1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.442 7.887 1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.315 7.637 3.542 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.895 9.258 3.869 1.00 0.00 H new ATOM 233 N LYS A 20 -0.529 9.955 2.146 1.00 0.00 N ATOM 234 CA LYS A 20 0.259 10.894 2.937 1.00 0.00 C ATOM 235 C LYS A 20 0.635 12.120 2.112 1.00 0.00 C ATOM 236 O LYS A 20 0.651 12.070 0.882 1.00 0.00 O ATOM 237 CB LYS A 20 1.524 10.212 3.464 1.00 0.00 C ATOM 238 CG LYS A 20 1.314 9.463 4.768 1.00 0.00 C ATOM 239 CD LYS A 20 1.574 10.353 5.971 1.00 0.00 C ATOM 240 CE LYS A 20 0.436 11.338 6.193 1.00 0.00 C ATOM 241 NZ LYS A 20 0.559 12.043 7.498 1.00 0.00 N ATOM 0 H LYS A 20 0.024 9.328 1.562 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.349 11.220 3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.892 9.516 2.710 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.299 10.965 3.608 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.293 9.083 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.978 8.599 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.701 9.736 6.861 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.506 10.899 5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.426 12.069 5.385 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.516 10.808 6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.235 12.705 7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.543 11.348 8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.455 12.570 7.525 1.00 0.00 H new ATOM 255 N SER A 21 0.938 13.218 2.796 1.00 0.00 N ATOM 256 CA SER A 21 1.312 14.458 2.125 1.00 0.00 C ATOM 257 C SER A 21 2.177 15.327 3.033 1.00 0.00 C ATOM 258 O SER A 21 2.187 15.154 4.252 1.00 0.00 O ATOM 259 CB SER A 21 0.062 15.230 1.701 1.00 0.00 C ATOM 260 OG SER A 21 -0.360 16.118 2.722 1.00 0.00 O ATOM 0 H SER A 21 0.932 13.275 3.814 1.00 0.00 H new ATOM 0 HA SER A 21 1.890 14.202 1.237 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.269 15.791 0.790 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.741 14.530 1.469 1.00 0.00 H new ATOM 0 HG SER A 21 -1.317 15.993 2.889 1.00 0.00 H new ATOM 266 N PHE A 22 2.903 16.262 2.429 1.00 0.00 N ATOM 267 CA PHE A 22 3.773 17.159 3.181 1.00 0.00 C ATOM 268 C PHE A 22 3.933 18.494 2.460 1.00 0.00 C ATOM 269 O PHE A 22 3.771 18.577 1.242 1.00 0.00 O ATOM 270 CB PHE A 22 5.144 16.514 3.395 1.00 0.00 C ATOM 271 CG PHE A 22 5.072 15.125 3.961 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.672 14.059 3.170 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.403 14.884 5.285 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.604 12.781 3.689 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.337 13.607 5.809 1.00 0.00 C ATOM 276 CZ PHE A 22 4.938 12.554 5.010 1.00 0.00 C ATOM 0 H PHE A 22 2.906 16.418 1.421 1.00 0.00 H new ATOM 0 HA PHE A 22 3.311 17.344 4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.674 16.483 2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.731 17.141 4.066 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.411 14.230 2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.716 15.704 5.915 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.290 11.959 3.062 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.597 13.433 6.843 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.887 11.555 5.417 1.00 0.00 H new ATOM 286 N SER A 23 4.252 19.536 3.220 1.00 0.00 N ATOM 287 CA SER A 23 4.430 20.869 2.655 1.00 0.00 C ATOM 288 C SER A 23 5.856 21.058 2.149 1.00 0.00 C ATOM 289 O SER A 23 6.199 22.106 1.602 1.00 0.00 O ATOM 290 CB SER A 23 4.101 21.937 3.700 1.00 0.00 C ATOM 291 OG SER A 23 4.370 23.236 3.203 1.00 0.00 O ATOM 0 H SER A 23 4.393 19.483 4.229 1.00 0.00 H new ATOM 0 HA SER A 23 3.747 20.974 1.812 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.051 21.863 3.983 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.687 21.761 4.602 1.00 0.00 H new ATOM 0 HG SER A 23 5.038 23.181 2.488 1.00 0.00 H new ATOM 297 N GLY A 24 6.684 20.035 2.335 1.00 0.00 N ATOM 298 CA GLY A 24 8.065 20.107 1.892 1.00 0.00 C ATOM 299 C GLY A 24 8.456 18.932 1.018 1.00 0.00 C ATOM 300 O GLY A 24 8.240 17.777 1.385 1.00 0.00 O ATOM 0 H GLY A 24 6.424 19.157 2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.218 21.034 1.339 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.721 20.143 2.762 1.00 0.00 H new ATOM 304 N LYS A 25 9.031 19.226 -0.143 1.00 0.00 N ATOM 305 CA LYS A 25 9.453 18.185 -1.073 1.00 0.00 C ATOM 306 C LYS A 25 10.257 17.106 -0.354 1.00 0.00 C ATOM 307 O LYS A 25 9.997 15.913 -0.516 1.00 0.00 O ATOM 308 CB LYS A 25 10.289 18.791 -2.203 1.00 0.00 C ATOM 309 CG LYS A 25 11.089 17.764 -2.985 1.00 0.00 C ATOM 310 CD LYS A 25 10.194 16.920 -3.876 1.00 0.00 C ATOM 311 CE LYS A 25 9.916 17.610 -5.202 1.00 0.00 C ATOM 312 NZ LYS A 25 11.060 17.475 -6.147 1.00 0.00 N ATOM 0 H LYS A 25 9.216 20.177 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 25 8.559 17.726 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.628 19.323 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.973 19.529 -1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.836 18.271 -3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.628 17.118 -2.293 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.667 15.955 -4.059 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.253 16.721 -3.364 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.020 17.183 -5.653 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.712 18.666 -5.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.832 17.958 -7.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.909 17.905 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.238 16.468 -6.335 1.00 0.00 H new ATOM 326 N LEU A 26 11.232 17.532 0.440 1.00 0.00 N ATOM 327 CA LEU A 26 12.073 16.602 1.186 1.00 0.00 C ATOM 328 C LEU A 26 11.226 15.677 2.054 1.00 0.00 C ATOM 329 O LEU A 26 11.160 14.472 1.813 1.00 0.00 O ATOM 330 CB LEU A 26 13.068 17.370 2.059 1.00 0.00 C ATOM 331 CG LEU A 26 14.220 16.552 2.643 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.688 15.452 3.549 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.073 15.962 1.529 1.00 0.00 C ATOM 0 H LEU A 26 11.460 18.516 0.584 1.00 0.00 H new ATOM 0 HA LEU A 26 12.623 15.993 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.489 18.182 1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.520 17.828 2.883 1.00 0.00 H new ATOM 0 HG LEU A 26 14.846 17.215 3.240 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.522 14.880 3.956 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.120 15.897 4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.040 14.790 2.975 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.888 15.383 1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.459 15.313 0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.484 16.767 0.920 1.00 0.00 H new ATOM 345 N ARG A 27 10.578 16.250 3.063 1.00 0.00 N ATOM 346 CA ARG A 27 9.733 15.478 3.965 1.00 0.00 C ATOM 347 C ARG A 27 9.100 14.295 3.239 1.00 0.00 C ATOM 348 O ARG A 27 9.071 13.177 3.756 1.00 0.00 O ATOM 349 CB ARG A 27 8.641 16.367 4.563 1.00 0.00 C ATOM 350 CG ARG A 27 9.069 17.087 5.832 1.00 0.00 C ATOM 351 CD ARG A 27 8.967 16.180 7.048 1.00 0.00 C ATOM 352 NE ARG A 27 9.347 16.869 8.278 1.00 0.00 N ATOM 353 CZ ARG A 27 9.642 16.242 9.411 1.00 0.00 C ATOM 354 NH1 ARG A 27 9.600 14.918 9.470 1.00 0.00 N ATOM 355 NH2 ARG A 27 9.979 16.939 10.489 1.00 0.00 N ATOM 0 H ARG A 27 10.622 17.247 3.276 1.00 0.00 H new ATOM 0 HA ARG A 27 10.360 15.095 4.770 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.339 17.106 3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.765 15.756 4.780 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.095 17.438 5.724 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.444 17.968 5.980 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.946 15.811 7.140 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.609 15.310 6.906 1.00 0.00 H new ATOM 0 HE ARG A 27 9.388 17.888 8.266 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.341 14.379 8.644 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.827 14.439 10.341 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.012 17.958 10.448 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.205 16.456 11.358 1.00 0.00 H new ATOM 369 N LEU A 28 8.594 14.548 2.037 1.00 0.00 N ATOM 370 CA LEU A 28 7.960 13.504 1.238 1.00 0.00 C ATOM 371 C LEU A 28 8.951 12.392 0.912 1.00 0.00 C ATOM 372 O LEU A 28 8.788 11.252 1.351 1.00 0.00 O ATOM 373 CB LEU A 28 7.396 14.096 -0.054 1.00 0.00 C ATOM 374 CG LEU A 28 7.130 13.104 -1.187 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.822 12.364 -0.953 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.107 13.820 -2.529 1.00 0.00 C ATOM 0 H LEU A 28 8.610 15.467 1.594 1.00 0.00 H new ATOM 0 HA LEU A 28 7.144 13.078 1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.462 14.607 0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.091 14.853 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 28 7.939 12.374 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.650 11.663 -1.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.876 11.818 -0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.001 13.080 -0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.916 13.098 -3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.319 14.573 -2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.069 14.303 -2.700 1.00 0.00 H new ATOM 388 N LEU A 29 9.978 12.729 0.140 1.00 0.00 N ATOM 389 CA LEU A 29 10.998 11.759 -0.244 1.00 0.00 C ATOM 390 C LEU A 29 11.392 10.885 0.943 1.00 0.00 C ATOM 391 O LEU A 29 11.211 9.668 0.918 1.00 0.00 O ATOM 392 CB LEU A 29 12.231 12.477 -0.796 1.00 0.00 C ATOM 393 CG LEU A 29 12.072 13.120 -2.174 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.052 12.357 -3.005 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.665 14.581 -2.036 1.00 0.00 C ATOM 0 H LEU A 29 10.127 13.667 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 29 10.581 11.118 -1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.523 13.252 -0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.052 11.762 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 29 13.033 13.077 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.952 12.829 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.384 11.327 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.088 12.367 -2.497 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.556 15.023 -3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.716 14.646 -1.503 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.431 15.121 -1.479 1.00 0.00 H new ATOM 407 N VAL A 30 11.932 11.515 1.982 1.00 0.00 N ATOM 408 CA VAL A 30 12.349 10.796 3.179 1.00 0.00 C ATOM 409 C VAL A 30 11.241 9.878 3.683 1.00 0.00 C ATOM 410 O VAL A 30 11.508 8.803 4.221 1.00 0.00 O ATOM 411 CB VAL A 30 12.748 11.767 4.307 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.664 12.814 4.518 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.022 11.005 5.594 1.00 0.00 C ATOM 0 H VAL A 30 12.091 12.522 2.018 1.00 0.00 H new ATOM 0 HA VAL A 30 13.216 10.196 2.902 1.00 0.00 H new ATOM 0 HB VAL A 30 13.664 12.280 4.014 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.963 13.491 5.318 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.521 13.381 3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.730 12.321 4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.302 11.707 6.380 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.125 10.464 5.894 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.835 10.298 5.432 1.00 0.00 H new ATOM 423 N HIS A 31 9.996 10.308 3.504 1.00 0.00 N ATOM 424 CA HIS A 31 8.846 9.523 3.939 1.00 0.00 C ATOM 425 C HIS A 31 8.553 8.396 2.954 1.00 0.00 C ATOM 426 O HIS A 31 8.075 7.330 3.341 1.00 0.00 O ATOM 427 CB HIS A 31 7.617 10.420 4.087 1.00 0.00 C ATOM 428 CG HIS A 31 6.322 9.666 4.082 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.757 9.134 5.221 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.481 9.359 3.067 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.624 8.531 4.907 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.434 8.653 3.606 1.00 0.00 N ATOM 0 H HIS A 31 9.758 11.195 3.061 1.00 0.00 H new ATOM 0 HA HIS A 31 9.083 9.082 4.907 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.697 10.982 5.017 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.608 11.147 3.275 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.609 9.621 2.027 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.965 8.025 5.597 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.639 8.283 3.086 1.00 0.00 H new ATOM 440 N GLN A 32 8.843 8.640 1.680 1.00 0.00 N ATOM 441 CA GLN A 32 8.609 7.646 0.639 1.00 0.00 C ATOM 442 C GLN A 32 9.589 6.484 0.766 1.00 0.00 C ATOM 443 O GLN A 32 9.364 5.406 0.216 1.00 0.00 O ATOM 444 CB GLN A 32 8.733 8.285 -0.745 1.00 0.00 C ATOM 445 CG GLN A 32 7.734 9.404 -0.990 1.00 0.00 C ATOM 446 CD GLN A 32 7.536 9.697 -2.464 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.517 9.333 -3.051 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.514 10.359 -3.072 1.00 0.00 N ATOM 0 H GLN A 32 9.240 9.517 1.344 1.00 0.00 H new ATOM 0 HA GLN A 32 7.597 7.260 0.762 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.743 8.678 -0.866 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.597 7.515 -1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.776 9.135 -0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.076 10.308 -0.486 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.342 10.642 -2.547 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.437 10.585 -4.064 1.00 0.00 H new ATOM 457 N ARG A 33 10.677 6.712 1.494 1.00 0.00 N ATOM 458 CA ARG A 33 11.693 5.684 1.691 1.00 0.00 C ATOM 459 C ARG A 33 11.143 4.529 2.522 1.00 0.00 C ATOM 460 O ARG A 33 11.519 3.374 2.322 1.00 0.00 O ATOM 461 CB ARG A 33 12.924 6.279 2.377 1.00 0.00 C ATOM 462 CG ARG A 33 12.831 6.289 3.894 1.00 0.00 C ATOM 463 CD ARG A 33 13.833 7.254 4.508 1.00 0.00 C ATOM 464 NE ARG A 33 15.212 6.848 4.252 1.00 0.00 N ATOM 465 CZ ARG A 33 15.844 5.912 4.951 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.223 5.289 5.944 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.099 5.597 4.658 1.00 0.00 N ATOM 0 H ARG A 33 10.878 7.598 1.957 1.00 0.00 H new ATOM 0 HA ARG A 33 11.981 5.300 0.712 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.805 5.711 2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.068 7.300 2.024 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.822 6.570 4.196 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.010 5.284 4.277 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.668 8.253 4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.666 7.314 5.584 1.00 0.00 H new ATOM 0 HE ARG A 33 15.718 7.308 3.495 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.258 5.528 6.172 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.710 4.571 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.580 6.074 3.895 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.583 4.878 5.196 1.00 0.00 H new