USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot -20:sc= -1.9 USER MOD Set 1.2: A 16 CYS SG : rot -56:sc= -0.0122 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.19 K(o=-6.1,f=-8.8!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -0.965 F(o=-7.1,f=-6.1) USER MOD Set 2.1: A 9 LYS NZ :NH3+ -115:sc= -0.0103 (180deg=-0.386) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= 0.0711 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 135:sc= 0.636 (180deg=0.0323) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.38 K(o=-0.38,f=-2.1) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.777 4.831 -5.224 1.00 0.00 N ATOM 82 CA LYS A 9 4.821 4.940 -3.771 1.00 0.00 C ATOM 83 C LYS A 9 5.664 3.822 -3.167 1.00 0.00 C ATOM 84 O LYS A 9 5.664 2.686 -3.642 1.00 0.00 O ATOM 85 CB LYS A 9 3.404 4.894 -3.193 1.00 0.00 C ATOM 86 CG LYS A 9 2.752 6.260 -3.071 1.00 0.00 C ATOM 87 CD LYS A 9 1.969 6.618 -4.322 1.00 0.00 C ATOM 88 CE LYS A 9 2.833 7.368 -5.325 1.00 0.00 C ATOM 89 NZ LYS A 9 3.213 8.719 -4.829 1.00 0.00 N ATOM 0 HA LYS A 9 5.280 5.895 -3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.783 4.260 -3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.437 4.427 -2.208 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.086 6.270 -2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.518 7.015 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.581 5.709 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.109 7.230 -4.051 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.734 6.790 -5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.294 7.466 -6.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.782 9.445 -5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.874 8.838 -3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.248 8.818 -4.851 1.00 0.00 H new ATOM 103 N PRO A 10 6.399 4.148 -2.093 1.00 0.00 N ATOM 104 CA PRO A 10 7.259 3.184 -1.400 1.00 0.00 C ATOM 105 C PRO A 10 6.456 2.125 -0.651 1.00 0.00 C ATOM 106 O PRO A 10 6.753 0.933 -0.735 1.00 0.00 O ATOM 107 CB PRO A 10 8.046 4.053 -0.416 1.00 0.00 C ATOM 108 CG PRO A 10 7.177 5.240 -0.181 1.00 0.00 C ATOM 109 CD PRO A 10 6.447 5.482 -1.473 1.00 0.00 C ATOM 0 HA PRO A 10 7.888 2.626 -2.094 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.246 3.518 0.513 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.011 4.345 -0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.477 5.056 0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.772 6.109 0.100 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.447 5.881 -1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.973 6.199 -2.103 1.00 0.00 H new ATOM 117 N TYR A 11 5.440 2.568 0.081 1.00 0.00 N ATOM 118 CA TYR A 11 4.596 1.658 0.846 1.00 0.00 C ATOM 119 C TYR A 11 3.516 1.043 -0.038 1.00 0.00 C ATOM 120 O TYR A 11 2.838 1.744 -0.790 1.00 0.00 O ATOM 121 CB TYR A 11 3.951 2.395 2.021 1.00 0.00 C ATOM 122 CG TYR A 11 4.936 3.177 2.860 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.258 4.491 2.544 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.544 2.602 3.969 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.158 5.209 3.307 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.444 3.313 4.739 1.00 0.00 C ATOM 127 CZ TYR A 11 6.748 4.616 4.404 1.00 0.00 C ATOM 128 OH TYR A 11 7.644 5.328 5.168 1.00 0.00 O ATOM 0 H TYR A 11 5.181 3.551 0.161 1.00 0.00 H new ATOM 0 HA TYR A 11 5.225 0.855 1.230 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.191 3.076 1.638 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.440 1.672 2.656 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.797 4.959 1.687 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.309 1.582 4.234 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.399 6.229 3.046 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.907 2.851 5.598 1.00 0.00 H new ATOM 0 HH TYR A 11 7.967 4.766 5.903 1.00 0.00 H new ATOM 138 N VAL A 12 3.360 -0.274 0.058 1.00 0.00 N ATOM 139 CA VAL A 12 2.361 -0.985 -0.731 1.00 0.00 C ATOM 140 C VAL A 12 1.605 -1.996 0.123 1.00 0.00 C ATOM 141 O VAL A 12 2.196 -2.924 0.677 1.00 0.00 O ATOM 142 CB VAL A 12 3.005 -1.716 -1.924 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.946 -2.440 -2.741 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.783 -0.738 -2.791 1.00 0.00 C ATOM 0 H VAL A 12 3.913 -0.870 0.674 1.00 0.00 H new ATOM 0 HA VAL A 12 1.663 -0.237 -1.107 1.00 0.00 H new ATOM 0 HB VAL A 12 3.703 -2.459 -1.539 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.419 -2.951 -3.580 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.437 -3.170 -2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.221 -1.719 -3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.231 -1.272 -3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.108 0.030 -3.169 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.568 -0.270 -2.197 1.00 0.00 H new ATOM 154 N CYS A 13 0.293 -1.812 0.226 1.00 0.00 N ATOM 155 CA CYS A 13 -0.547 -2.708 1.012 1.00 0.00 C ATOM 156 C CYS A 13 -0.337 -4.160 0.591 1.00 0.00 C ATOM 157 O CYS A 13 -0.450 -4.498 -0.587 1.00 0.00 O ATOM 158 CB CYS A 13 -2.020 -2.329 0.856 1.00 0.00 C ATOM 159 SG CYS A 13 -3.104 -3.006 2.154 1.00 0.00 S ATOM 0 H CYS A 13 -0.212 -1.049 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.262 -2.606 2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.106 -1.242 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.373 -2.677 -0.115 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.518 -4.016 2.726 1.00 0.00 H new ATOM 164 N SER A 14 -0.030 -5.014 1.562 1.00 0.00 N ATOM 165 CA SER A 14 0.199 -6.428 1.292 1.00 0.00 C ATOM 166 C SER A 14 -1.090 -7.228 1.452 1.00 0.00 C ATOM 167 O SER A 14 -1.062 -8.412 1.789 1.00 0.00 O ATOM 168 CB SER A 14 1.274 -6.981 2.230 1.00 0.00 C ATOM 169 OG SER A 14 0.856 -6.912 3.582 1.00 0.00 O ATOM 0 H SER A 14 0.066 -4.751 2.543 1.00 0.00 H new ATOM 0 HA SER A 14 0.541 -6.524 0.261 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.494 -8.016 1.966 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.198 -6.417 2.102 1.00 0.00 H new ATOM 0 HG SER A 14 1.560 -7.273 4.161 1.00 0.00 H new ATOM 175 N ASP A 15 -2.219 -6.572 1.207 1.00 0.00 N ATOM 176 CA ASP A 15 -3.521 -7.221 1.322 1.00 0.00 C ATOM 177 C ASP A 15 -4.319 -7.070 0.031 1.00 0.00 C ATOM 178 O ASP A 15 -5.072 -7.965 -0.354 1.00 0.00 O ATOM 179 CB ASP A 15 -4.306 -6.631 2.494 1.00 0.00 C ATOM 180 CG ASP A 15 -4.027 -7.350 3.799 1.00 0.00 C ATOM 181 OD1 ASP A 15 -4.465 -8.511 3.942 1.00 0.00 O ATOM 182 OD2 ASP A 15 -3.372 -6.752 4.678 1.00 0.00 O ATOM 0 H ASP A 15 -2.259 -5.592 0.928 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.356 -8.283 1.503 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.053 -5.576 2.603 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.373 -6.682 2.275 1.00 0.00 H new ATOM 187 N CYS A 16 -4.150 -5.932 -0.634 1.00 0.00 N ATOM 188 CA CYS A 16 -4.856 -5.662 -1.881 1.00 0.00 C ATOM 189 C CYS A 16 -3.885 -5.206 -2.966 1.00 0.00 C ATOM 190 O CYS A 16 -3.927 -5.692 -4.096 1.00 0.00 O ATOM 191 CB CYS A 16 -5.932 -4.597 -1.662 1.00 0.00 C ATOM 192 SG CYS A 16 -5.279 -2.974 -1.155 1.00 0.00 S ATOM 0 H CYS A 16 -3.530 -5.181 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.332 -6.586 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.501 -4.476 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.628 -4.950 -0.901 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.569 -3.110 -0.075 1.00 0.00 H new ATOM 197 N GLY A 17 -3.012 -4.267 -2.615 1.00 0.00 N ATOM 198 CA GLY A 17 -2.043 -3.760 -3.570 1.00 0.00 C ATOM 199 C GLY A 17 -2.160 -2.263 -3.775 1.00 0.00 C ATOM 200 O GLY A 17 -1.923 -1.758 -4.873 1.00 0.00 O ATOM 0 H GLY A 17 -2.958 -3.848 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.037 -3.999 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.180 -4.266 -4.526 1.00 0.00 H new ATOM 204 N LYS A 18 -2.528 -1.549 -2.716 1.00 0.00 N ATOM 205 CA LYS A 18 -2.676 -0.101 -2.783 1.00 0.00 C ATOM 206 C LYS A 18 -1.397 0.599 -2.335 1.00 0.00 C ATOM 207 O LYS A 18 -0.864 0.312 -1.264 1.00 0.00 O ATOM 208 CB LYS A 18 -3.850 0.353 -1.912 1.00 0.00 C ATOM 209 CG LYS A 18 -4.184 1.828 -2.062 1.00 0.00 C ATOM 210 CD LYS A 18 -5.652 2.098 -1.777 1.00 0.00 C ATOM 211 CE LYS A 18 -6.079 3.460 -2.303 1.00 0.00 C ATOM 212 NZ LYS A 18 -5.752 4.552 -1.345 1.00 0.00 N ATOM 0 H LYS A 18 -2.729 -1.951 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.874 0.171 -3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.730 -0.238 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.618 0.146 -0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.566 2.413 -1.381 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.942 2.156 -3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.262 1.321 -2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.831 2.049 -0.703 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.585 3.653 -3.255 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.152 3.455 -2.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.327 5.350 -1.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.621 4.870 -0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.079 4.200 -0.634 1.00 0.00 H new ATOM 226 N ALA A 19 -0.910 1.519 -3.162 1.00 0.00 N ATOM 227 CA ALA A 19 0.304 2.262 -2.849 1.00 0.00 C ATOM 228 C ALA A 19 -0.003 3.474 -1.976 1.00 0.00 C ATOM 229 O ALA A 19 -1.036 4.124 -2.140 1.00 0.00 O ATOM 230 CB ALA A 19 1.003 2.695 -4.129 1.00 0.00 C ATOM 0 H ALA A 19 -1.338 1.767 -4.054 1.00 0.00 H new ATOM 0 HA ALA A 19 0.969 1.603 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.908 3.249 -3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.266 1.815 -4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.336 3.332 -4.710 1.00 0.00 H new ATOM 236 N PHE A 20 0.899 3.772 -1.047 1.00 0.00 N ATOM 237 CA PHE A 20 0.723 4.906 -0.146 1.00 0.00 C ATOM 238 C PHE A 20 2.037 5.658 0.045 1.00 0.00 C ATOM 239 O PHE A 20 3.077 5.056 0.316 1.00 0.00 O ATOM 240 CB PHE A 20 0.192 4.431 1.208 1.00 0.00 C ATOM 241 CG PHE A 20 -1.183 3.832 1.136 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.308 4.636 1.227 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.351 2.466 0.979 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.576 4.088 1.161 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.616 1.913 0.912 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.730 2.725 1.004 1.00 0.00 C ATOM 0 H PHE A 20 1.759 3.244 -0.898 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.002 5.585 -0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.880 3.693 1.620 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.177 5.274 1.899 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.193 5.703 1.351 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.484 1.826 0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.445 4.726 1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.734 0.847 0.788 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.719 2.294 0.953 1.00 0.00 H new ATOM 256 N THR A 21 1.983 6.978 -0.099 1.00 0.00 N ATOM 257 CA THR A 21 3.167 7.813 0.055 1.00 0.00 C ATOM 258 C THR A 21 3.677 7.784 1.491 1.00 0.00 C ATOM 259 O THR A 21 4.872 7.614 1.733 1.00 0.00 O ATOM 260 CB THR A 21 2.882 9.273 -0.347 1.00 0.00 C ATOM 261 OG1 THR A 21 2.428 9.328 -1.703 1.00 0.00 O ATOM 262 CG2 THR A 21 4.128 10.131 -0.188 1.00 0.00 C ATOM 0 H THR A 21 1.131 7.492 -0.322 1.00 0.00 H new ATOM 0 HA THR A 21 3.930 7.404 -0.607 1.00 0.00 H new ATOM 0 HB THR A 21 2.106 9.663 0.311 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.247 10.259 -1.950 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.902 11.157 -0.478 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.453 10.111 0.852 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.922 9.741 -0.824 1.00 0.00 H new ATOM 270 N PHE A 22 2.764 7.950 2.442 1.00 0.00 N ATOM 271 CA PHE A 22 3.121 7.943 3.856 1.00 0.00 C ATOM 272 C PHE A 22 2.752 6.611 4.503 1.00 0.00 C ATOM 273 O PHE A 22 1.723 6.016 4.183 1.00 0.00 O ATOM 274 CB PHE A 22 2.422 9.090 4.587 1.00 0.00 C ATOM 275 CG PHE A 22 2.460 10.391 3.836 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.664 11.035 3.601 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.292 10.969 3.367 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.702 12.232 2.910 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.324 12.165 2.675 1.00 0.00 C ATOM 280 CZ PHE A 22 2.530 12.798 2.448 1.00 0.00 C ATOM 0 H PHE A 22 1.771 8.091 2.259 1.00 0.00 H new ATOM 0 HA PHE A 22 4.200 8.078 3.933 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.383 8.815 4.769 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.890 9.228 5.561 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.583 10.597 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.346 10.480 3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.647 12.724 2.732 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.406 12.604 2.312 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.557 13.734 1.910 1.00 0.00 H new ATOM 290 N LYS A 23 3.599 6.149 5.417 1.00 0.00 N ATOM 291 CA LYS A 23 3.363 4.889 6.112 1.00 0.00 C ATOM 292 C LYS A 23 2.036 4.922 6.863 1.00 0.00 C ATOM 293 O LYS A 23 1.182 4.056 6.671 1.00 0.00 O ATOM 294 CB LYS A 23 4.506 4.599 7.087 1.00 0.00 C ATOM 295 CG LYS A 23 4.269 3.376 7.955 1.00 0.00 C ATOM 296 CD LYS A 23 4.411 2.090 7.158 1.00 0.00 C ATOM 297 CE LYS A 23 4.779 0.917 8.053 1.00 0.00 C ATOM 298 NZ LYS A 23 5.536 -0.130 7.312 1.00 0.00 N ATOM 0 H LYS A 23 4.456 6.629 5.694 1.00 0.00 H new ATOM 0 HA LYS A 23 3.319 4.095 5.367 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.428 4.460 6.522 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.653 5.467 7.729 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.979 3.373 8.782 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.271 3.426 8.391 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.475 1.876 6.642 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.176 2.218 6.392 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.378 1.274 8.891 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.872 0.481 8.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.768 -0.912 7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.955 -0.489 6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.414 0.279 6.934 1.00 0.00 H new ATOM 312 N SER A 24 1.869 5.927 7.717 1.00 0.00 N ATOM 313 CA SER A 24 0.646 6.071 8.498 1.00 0.00 C ATOM 314 C SER A 24 -0.585 5.824 7.631 1.00 0.00 C ATOM 315 O SER A 24 -1.492 5.088 8.019 1.00 0.00 O ATOM 316 CB SER A 24 0.574 7.467 9.120 1.00 0.00 C ATOM 317 OG SER A 24 -0.147 7.445 10.339 1.00 0.00 O ATOM 0 H SER A 24 2.565 6.653 7.886 1.00 0.00 H new ATOM 0 HA SER A 24 0.663 5.327 9.294 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.582 7.842 9.297 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.095 8.155 8.423 1.00 0.00 H new ATOM 0 HG SER A 24 -0.177 8.348 10.717 1.00 0.00 H new ATOM 323 N GLN A 25 -0.608 6.444 6.456 1.00 0.00 N ATOM 324 CA GLN A 25 -1.727 6.293 5.534 1.00 0.00 C ATOM 325 C GLN A 25 -2.057 4.820 5.316 1.00 0.00 C ATOM 326 O GLN A 25 -3.223 4.424 5.338 1.00 0.00 O ATOM 327 CB GLN A 25 -1.406 6.960 4.195 1.00 0.00 C ATOM 328 CG GLN A 25 -1.506 8.476 4.232 1.00 0.00 C ATOM 329 CD GLN A 25 -2.932 8.963 4.400 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.864 8.166 4.507 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.109 10.279 4.425 1.00 0.00 N ATOM 0 H GLN A 25 0.136 7.056 6.120 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.597 6.780 5.975 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.398 6.678 3.890 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.088 6.578 3.435 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.897 8.857 5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.092 8.886 3.311 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.308 10.903 4.333 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.046 10.665 4.536 1.00 0.00 H new ATOM 340 N LEU A 26 -1.023 4.013 5.104 1.00 0.00 N ATOM 341 CA LEU A 26 -1.203 2.582 4.881 1.00 0.00 C ATOM 342 C LEU A 26 -1.834 1.916 6.100 1.00 0.00 C ATOM 343 O LEU A 26 -2.846 1.225 5.987 1.00 0.00 O ATOM 344 CB LEU A 26 0.140 1.923 4.563 1.00 0.00 C ATOM 345 CG LEU A 26 0.156 0.394 4.570 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.760 -0.154 3.486 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.574 -0.126 4.385 1.00 0.00 C ATOM 0 H LEU A 26 -0.052 4.325 5.082 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.874 2.453 4.032 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.466 2.265 3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.876 2.277 5.285 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.212 0.051 5.537 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.736 -1.244 3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.779 0.190 3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.422 0.199 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.566 -1.216 4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.970 0.227 3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.204 0.238 5.197 1.00 0.00 H new ATOM 359 N ILE A 27 -1.230 2.131 7.263 1.00 0.00 N ATOM 360 CA ILE A 27 -1.734 1.554 8.503 1.00 0.00 C ATOM 361 C ILE A 27 -3.249 1.701 8.602 1.00 0.00 C ATOM 362 O ILE A 27 -3.961 0.735 8.877 1.00 0.00 O ATOM 363 CB ILE A 27 -1.085 2.211 9.735 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.436 2.055 9.682 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.641 1.604 11.015 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.181 3.123 10.451 1.00 0.00 C ATOM 0 H ILE A 27 -0.391 2.700 7.373 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.474 0.496 8.486 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.323 3.275 9.728 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.707 1.077 10.080 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.759 2.076 8.641 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.172 2.079 11.877 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.719 1.763 11.055 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.431 0.535 11.032 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.254 2.949 10.369 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.940 4.103 10.039 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.887 3.088 11.500 1.00 0.00 H new ATOM 378 N VAL A 28 -3.736 2.917 8.373 1.00 0.00 N ATOM 379 CA VAL A 28 -5.167 3.191 8.433 1.00 0.00 C ATOM 380 C VAL A 28 -5.926 2.379 7.390 1.00 0.00 C ATOM 381 O VAL A 28 -6.928 1.734 7.698 1.00 0.00 O ATOM 382 CB VAL A 28 -5.461 4.687 8.217 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.960 4.945 8.240 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.751 5.526 9.269 1.00 0.00 C ATOM 0 H VAL A 28 -3.161 3.728 8.144 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.503 2.902 9.429 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.082 4.977 7.237 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.149 6.007 8.086 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.440 4.372 7.446 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.367 4.640 9.204 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.970 6.581 9.102 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.099 5.236 10.261 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.676 5.363 9.199 1.00 0.00 H new ATOM 394 N HIS A 29 -5.440 2.414 6.153 1.00 0.00 N ATOM 395 CA HIS A 29 -6.073 1.680 5.062 1.00 0.00 C ATOM 396 C HIS A 29 -6.133 0.188 5.375 1.00 0.00 C ATOM 397 O HIS A 29 -7.215 -0.392 5.466 1.00 0.00 O ATOM 398 CB HIS A 29 -5.311 1.909 3.756 1.00 0.00 C ATOM 399 CG HIS A 29 -5.648 0.918 2.685 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.733 1.058 1.845 1.00 0.00 N ATOM 401 CD2 HIS A 29 -5.036 -0.232 2.318 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.774 0.036 1.008 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.754 -0.761 1.274 1.00 0.00 N ATOM 0 H HIS A 29 -4.611 2.942 5.881 1.00 0.00 H new ATOM 0 HA HIS A 29 -7.092 2.051 4.949 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.526 2.913 3.391 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -4.241 1.865 3.957 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.148 -0.655 2.764 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.515 -0.121 0.238 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.536 -1.628 0.783 1.00 0.00 H new ATOM 411 N GLN A 30 -4.966 -0.426 5.537 1.00 0.00 N ATOM 412 CA GLN A 30 -4.887 -1.850 5.839 1.00 0.00 C ATOM 413 C GLN A 30 -6.052 -2.285 6.721 1.00 0.00 C ATOM 414 O GLN A 30 -6.535 -3.412 6.619 1.00 0.00 O ATOM 415 CB GLN A 30 -3.561 -2.175 6.527 1.00 0.00 C ATOM 416 CG GLN A 30 -2.349 -2.009 5.624 1.00 0.00 C ATOM 417 CD GLN A 30 -1.108 -2.674 6.185 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.692 -2.392 7.309 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.508 -3.563 5.403 1.00 0.00 N ATOM 0 H GLN A 30 -4.062 0.040 5.464 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.943 -2.398 4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.446 -1.530 7.398 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.593 -3.201 6.893 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.571 -2.431 4.644 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.153 -0.947 5.477 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.887 -3.767 4.478 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.332 -4.043 5.727 1.00 0.00 H new ATOM 428 N GLY A 31 -6.500 -1.383 7.590 1.00 0.00 N ATOM 429 CA GLY A 31 -7.605 -1.692 8.478 1.00 0.00 C ATOM 430 C GLY A 31 -8.823 -2.200 7.733 1.00 0.00 C ATOM 431 O GLY A 31 -9.406 -3.219 8.106 1.00 0.00 O ATOM 0 H GLY A 31 -6.117 -0.444 7.694 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.287 -2.442 9.202 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.874 -0.799 9.042 1.00 0.00 H new ATOM 435 N ILE A 32 -9.210 -1.489 6.680 1.00 0.00 N ATOM 436 CA ILE A 32 -10.367 -1.873 5.882 1.00 0.00 C ATOM 437 C ILE A 32 -10.434 -3.386 5.704 1.00 0.00 C ATOM 438 O ILE A 32 -11.508 -3.951 5.495 1.00 0.00 O ATOM 439 CB ILE A 32 -10.342 -1.205 4.494 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.275 -1.855 3.611 1.00 0.00 C ATOM 441 CG2 ILE A 32 -10.087 0.288 4.631 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.282 -1.350 2.185 1.00 0.00 C ATOM 0 H ILE A 32 -8.739 -0.643 6.359 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.250 -1.533 6.423 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.314 -1.346 4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.293 -1.673 4.048 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.427 -2.934 3.607 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -10.072 0.747 3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.879 0.739 5.228 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.127 0.450 5.121 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.500 -1.854 1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.251 -1.556 1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.100 -0.275 2.179 1.00 0.00 H new ATOM 454 N HIS A 33 -9.278 -4.038 5.789 1.00 0.00 N ATOM 455 CA HIS A 33 -9.206 -5.487 5.640 1.00 0.00 C ATOM 456 C HIS A 33 -9.451 -6.184 6.975 1.00 0.00 C ATOM 457 O HIS A 33 -10.295 -7.075 7.078 1.00 0.00 O ATOM 458 CB HIS A 33 -7.842 -5.896 5.082 1.00 0.00 C ATOM 459 CG HIS A 33 -7.506 -5.235 3.780 1.00 0.00 C ATOM 460 ND1 HIS A 33 -6.395 -4.569 3.387 1.00 0.00 N flip ATOM 461 CD2 HIS A 33 -8.367 -5.211 2.703 1.00 0.00 C flip ATOM 462 CE1 HIS A 33 -6.602 -4.161 2.092 1.00 0.00 C flip ATOM 463 NE2 HIS A 33 -7.799 -4.561 1.703 1.00 0.00 N flip ATOM 0 H HIS A 33 -8.380 -3.586 5.960 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.984 -5.794 4.941 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.071 -5.653 5.813 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.823 -6.977 4.947 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.352 -5.654 2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.900 -3.604 1.490 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -8.214 -4.396 0.786 1.00 0.00 H new