USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 189 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 -152:sc= -0.359 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -0.429 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.543 K(o=-1.4,f=-5.8!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.0305 K(o=-1.4,f=-6.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= 0.503 F(o=-0.34,f=0.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.363 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.089 K(o=-0.089,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 34 THR OG1 : rot -52:sc= 0.65 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.941 -8.817 -4.359 1.00 0.00 N ATOM 100 CA LYS A 11 -6.882 -7.835 -4.555 1.00 0.00 C ATOM 101 C LYS A 11 -6.374 -7.862 -5.993 1.00 0.00 C ATOM 102 O LYS A 11 -5.331 -8.441 -6.298 1.00 0.00 O ATOM 103 CB LYS A 11 -5.725 -8.102 -3.590 1.00 0.00 C ATOM 104 CG LYS A 11 -6.145 -8.135 -2.131 1.00 0.00 C ATOM 105 CD LYS A 11 -5.004 -8.577 -1.231 1.00 0.00 C ATOM 106 CE LYS A 11 -4.950 -10.092 -1.102 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.796 -10.583 0.021 1.00 0.00 N ATOM 0 HA LYS A 11 -7.296 -6.847 -4.352 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.261 -9.054 -3.847 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.966 -7.331 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.486 -7.145 -1.827 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.989 -8.814 -2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.059 -8.211 -1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.124 -8.131 -0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.283 -10.548 -2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.918 -10.407 -0.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.732 -11.620 0.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.462 -10.168 0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.785 -10.305 -0.142 1.00 0.00 H new ATOM 121 N PRO A 12 -7.126 -7.220 -6.900 1.00 0.00 N ATOM 122 CA PRO A 12 -6.770 -7.154 -8.320 1.00 0.00 C ATOM 123 C PRO A 12 -5.547 -6.280 -8.572 1.00 0.00 C ATOM 124 O PRO A 12 -5.086 -6.151 -9.706 1.00 0.00 O ATOM 125 CB PRO A 12 -8.012 -6.536 -8.969 1.00 0.00 C ATOM 126 CG PRO A 12 -8.659 -5.754 -7.878 1.00 0.00 C ATOM 127 CD PRO A 12 -8.381 -6.508 -6.607 1.00 0.00 C ATOM 0 HA PRO A 12 -6.506 -8.133 -8.719 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.743 -5.896 -9.809 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.681 -7.305 -9.356 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.253 -4.743 -7.829 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.731 -5.659 -8.049 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.272 -5.835 -5.756 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.188 -7.199 -6.365 1.00 0.00 H new ATOM 135 N TYR A 13 -5.024 -5.681 -7.507 1.00 0.00 N ATOM 136 CA TYR A 13 -3.854 -4.817 -7.613 1.00 0.00 C ATOM 137 C TYR A 13 -2.642 -5.458 -6.945 1.00 0.00 C ATOM 138 O TYR A 13 -2.778 -6.253 -6.016 1.00 0.00 O ATOM 139 CB TYR A 13 -4.141 -3.456 -6.979 1.00 0.00 C ATOM 140 CG TYR A 13 -5.475 -2.868 -7.382 1.00 0.00 C ATOM 141 CD1 TYR A 13 -5.592 -2.073 -8.515 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.618 -3.107 -6.629 1.00 0.00 C ATOM 143 CE1 TYR A 13 -6.808 -1.534 -8.887 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.838 -2.573 -6.994 1.00 0.00 C ATOM 145 CZ TYR A 13 -7.928 -1.787 -8.124 1.00 0.00 C ATOM 146 OH TYR A 13 -9.142 -1.252 -8.490 1.00 0.00 O ATOM 0 H TYR A 13 -5.392 -5.778 -6.561 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.631 -4.677 -8.671 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.111 -3.557 -5.894 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.349 -2.761 -7.257 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.717 -1.873 -9.115 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.551 -3.721 -5.743 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.881 -0.918 -9.771 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.717 -2.770 -6.398 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.828 -1.528 -7.847 1.00 0.00 H new ATOM 156 N GLY A 14 -1.453 -5.103 -7.425 1.00 0.00 N ATOM 157 CA GLY A 14 -0.233 -5.651 -6.863 1.00 0.00 C ATOM 158 C GLY A 14 0.964 -4.748 -7.086 1.00 0.00 C ATOM 159 O GLY A 14 1.533 -4.718 -8.178 1.00 0.00 O ATOM 0 H GLY A 14 -1.314 -4.446 -8.193 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.369 -5.811 -5.793 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.037 -6.626 -7.309 1.00 0.00 H new ATOM 163 N CYS A 15 1.349 -4.010 -6.051 1.00 0.00 N ATOM 164 CA CYS A 15 2.484 -3.100 -6.139 1.00 0.00 C ATOM 165 C CYS A 15 3.659 -3.765 -6.852 1.00 0.00 C ATOM 166 O CYS A 15 4.316 -4.645 -6.299 1.00 0.00 O ATOM 167 CB CYS A 15 2.912 -2.648 -4.741 1.00 0.00 C ATOM 168 SG CYS A 15 3.984 -1.176 -4.732 1.00 0.00 S ATOM 0 H CYS A 15 0.891 -4.024 -5.140 1.00 0.00 H new ATOM 0 HA CYS A 15 2.176 -2.229 -6.717 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.021 -2.439 -4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.435 -3.468 -4.250 1.00 0.00 H new ATOM 0 HG CYS A 15 4.743 -1.199 -3.677 1.00 0.00 H new ATOM 173 N ASN A 16 3.916 -3.335 -8.083 1.00 0.00 N ATOM 174 CA ASN A 16 5.011 -3.887 -8.872 1.00 0.00 C ATOM 175 C ASN A 16 6.340 -3.246 -8.483 1.00 0.00 C ATOM 176 O ASN A 16 7.162 -2.931 -9.342 1.00 0.00 O ATOM 177 CB ASN A 16 4.748 -3.677 -10.364 1.00 0.00 C ATOM 178 CG ASN A 16 3.868 -4.762 -10.955 1.00 0.00 C ATOM 179 OD1 ASN A 16 4.120 -5.110 -12.211 1.00 0.00 O flip ATOM 180 ND2 ASN A 16 2.972 -5.280 -10.288 1.00 0.00 N flip ATOM 0 H ASN A 16 3.381 -2.606 -8.555 1.00 0.00 H new ATOM 0 HA ASN A 16 5.070 -4.956 -8.667 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.274 -2.707 -10.513 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.698 -3.653 -10.898 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.814 -4.981 -9.326 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.387 -6.008 -10.698 1.00 0.00 H new ATOM 187 N GLU A 17 6.541 -3.057 -7.183 1.00 0.00 N ATOM 188 CA GLU A 17 7.770 -2.453 -6.681 1.00 0.00 C ATOM 189 C GLU A 17 8.339 -3.263 -5.519 1.00 0.00 C ATOM 190 O GLU A 17 9.536 -3.548 -5.472 1.00 0.00 O ATOM 191 CB GLU A 17 7.512 -1.013 -6.235 1.00 0.00 C ATOM 192 CG GLU A 17 6.967 -0.122 -7.339 1.00 0.00 C ATOM 193 CD GLU A 17 8.058 0.428 -8.236 1.00 0.00 C ATOM 194 OE1 GLU A 17 8.625 1.488 -7.900 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.344 -0.203 -9.276 1.00 0.00 O ATOM 0 H GLU A 17 5.870 -3.313 -6.459 1.00 0.00 H new ATOM 0 HA GLU A 17 8.500 -2.449 -7.491 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.807 -1.020 -5.404 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.442 -0.585 -5.860 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.258 -0.689 -7.942 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.416 0.706 -6.894 1.00 0.00 H new ATOM 202 N CYS A 18 7.472 -3.630 -4.581 1.00 0.00 N ATOM 203 CA CYS A 18 7.885 -4.405 -3.418 1.00 0.00 C ATOM 204 C CYS A 18 7.244 -5.790 -3.431 1.00 0.00 C ATOM 205 O CYS A 18 7.876 -6.782 -3.071 1.00 0.00 O ATOM 206 CB CYS A 18 7.511 -3.670 -2.129 1.00 0.00 C ATOM 207 SG CYS A 18 5.729 -3.335 -1.955 1.00 0.00 S ATOM 0 H CYS A 18 6.478 -3.403 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 18 8.968 -4.525 -3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.844 -4.262 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.053 -2.725 -2.092 1.00 0.00 H new ATOM 0 HG CYS A 18 5.483 -2.908 -0.752 1.00 0.00 H new ATOM 212 N GLY A 19 5.983 -5.848 -3.849 1.00 0.00 N ATOM 213 CA GLY A 19 5.277 -7.115 -3.901 1.00 0.00 C ATOM 214 C GLY A 19 4.093 -7.158 -2.956 1.00 0.00 C ATOM 215 O GLY A 19 3.686 -8.230 -2.506 1.00 0.00 O ATOM 0 H GLY A 19 5.438 -5.041 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.932 -7.293 -4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.966 -7.922 -3.652 1.00 0.00 H new ATOM 219 N LYS A 20 3.538 -5.990 -2.651 1.00 0.00 N ATOM 220 CA LYS A 20 2.393 -5.897 -1.752 1.00 0.00 C ATOM 221 C LYS A 20 1.104 -5.673 -2.535 1.00 0.00 C ATOM 222 O LYS A 20 1.029 -4.791 -3.391 1.00 0.00 O ATOM 223 CB LYS A 20 2.598 -4.760 -0.749 1.00 0.00 C ATOM 224 CG LYS A 20 3.625 -5.073 0.325 1.00 0.00 C ATOM 225 CD LYS A 20 3.704 -3.965 1.362 1.00 0.00 C ATOM 226 CE LYS A 20 2.476 -3.953 2.259 1.00 0.00 C ATOM 227 NZ LYS A 20 2.474 -2.783 3.180 1.00 0.00 N ATOM 0 H LYS A 20 3.863 -5.094 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 20 2.309 -6.840 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.909 -3.864 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.645 -4.531 -0.272 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.366 -6.012 0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.603 -5.212 -0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.599 -4.097 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.799 -3.002 0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.577 -3.932 1.643 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.442 -4.874 2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.621 -2.811 3.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.319 -2.816 3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.480 -1.904 2.624 1.00 0.00 H new ATOM 241 N THR A 21 0.088 -6.477 -2.235 1.00 0.00 N ATOM 242 CA THR A 21 -1.199 -6.366 -2.910 1.00 0.00 C ATOM 243 C THR A 21 -2.184 -5.545 -2.086 1.00 0.00 C ATOM 244 O THR A 21 -1.944 -5.267 -0.911 1.00 0.00 O ATOM 245 CB THR A 21 -1.810 -7.753 -3.186 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.748 -8.560 -2.005 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.077 -8.451 -4.322 1.00 0.00 C ATOM 0 H THR A 21 0.132 -7.212 -1.529 1.00 0.00 H new ATOM 0 HA THR A 21 -1.015 -5.862 -3.859 1.00 0.00 H new ATOM 0 HB THR A 21 -2.851 -7.615 -3.477 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.140 -9.439 -2.189 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.526 -9.428 -4.499 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.151 -7.849 -5.227 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.028 -8.577 -4.055 1.00 0.00 H new ATOM 255 N PHE A 22 -3.292 -5.159 -2.709 1.00 0.00 N ATOM 256 CA PHE A 22 -4.314 -4.368 -2.032 1.00 0.00 C ATOM 257 C PHE A 22 -5.697 -4.660 -2.607 1.00 0.00 C ATOM 258 O PHE A 22 -5.877 -4.715 -3.823 1.00 0.00 O ATOM 259 CB PHE A 22 -4.001 -2.876 -2.159 1.00 0.00 C ATOM 260 CG PHE A 22 -2.657 -2.496 -1.606 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.510 -2.655 -2.367 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.541 -1.980 -0.325 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.273 -2.307 -1.860 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.306 -1.630 0.187 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.170 -1.792 -0.582 1.00 0.00 C ATOM 0 H PHE A 22 -3.506 -5.381 -3.681 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.313 -4.644 -0.978 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.046 -2.592 -3.210 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.772 -2.306 -1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.584 -3.055 -3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.426 -1.850 0.280 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.614 -2.437 -2.463 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.229 -1.230 1.187 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.796 -1.517 -0.185 1.00 0.00 H new ATOM 275 N SER A 23 -6.671 -4.848 -1.722 1.00 0.00 N ATOM 276 CA SER A 23 -8.038 -5.139 -2.140 1.00 0.00 C ATOM 277 C SER A 23 -8.557 -4.061 -3.087 1.00 0.00 C ATOM 278 O SER A 23 -9.187 -4.362 -4.100 1.00 0.00 O ATOM 279 CB SER A 23 -8.955 -5.246 -0.920 1.00 0.00 C ATOM 280 OG SER A 23 -8.850 -4.095 -0.100 1.00 0.00 O ATOM 0 H SER A 23 -6.539 -4.804 -0.712 1.00 0.00 H new ATOM 0 HA SER A 23 -8.035 -6.092 -2.668 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.987 -5.370 -1.247 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.695 -6.133 -0.342 1.00 0.00 H new ATOM 0 HG SER A 23 -9.447 -4.188 0.672 1.00 0.00 H new ATOM 286 N GLN A 24 -8.287 -2.804 -2.748 1.00 0.00 N ATOM 287 CA GLN A 24 -8.728 -1.682 -3.568 1.00 0.00 C ATOM 288 C GLN A 24 -7.562 -0.754 -3.893 1.00 0.00 C ATOM 289 O GLN A 24 -6.658 -0.566 -3.078 1.00 0.00 O ATOM 290 CB GLN A 24 -9.831 -0.901 -2.850 1.00 0.00 C ATOM 291 CG GLN A 24 -9.528 -0.626 -1.386 1.00 0.00 C ATOM 292 CD GLN A 24 -10.769 -0.280 -0.588 1.00 0.00 C ATOM 293 OE1 GLN A 24 -11.871 -0.728 -0.908 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.598 0.520 0.457 1.00 0.00 N ATOM 0 H GLN A 24 -7.766 -2.538 -1.913 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.123 -2.081 -4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.987 0.047 -3.364 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.765 -1.459 -2.921 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.051 -1.502 -0.947 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.814 0.195 -1.315 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.667 0.868 0.686 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.398 0.787 1.031 1.00 0.00 H new ATOM 303 N LYS A 25 -7.587 -0.177 -5.089 1.00 0.00 N ATOM 304 CA LYS A 25 -6.533 0.732 -5.523 1.00 0.00 C ATOM 305 C LYS A 25 -6.382 1.896 -4.548 1.00 0.00 C ATOM 306 O LYS A 25 -5.268 2.291 -4.205 1.00 0.00 O ATOM 307 CB LYS A 25 -6.835 1.264 -6.926 1.00 0.00 C ATOM 308 CG LYS A 25 -5.904 2.381 -7.366 1.00 0.00 C ATOM 309 CD LYS A 25 -4.661 1.834 -8.047 1.00 0.00 C ATOM 310 CE LYS A 25 -4.945 1.432 -9.487 1.00 0.00 C ATOM 311 NZ LYS A 25 -3.707 1.427 -10.315 1.00 0.00 N ATOM 0 H LYS A 25 -8.327 -0.323 -5.776 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.596 0.176 -5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.766 0.443 -7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.863 1.626 -6.955 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.431 3.047 -8.049 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.614 2.976 -6.500 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.873 2.587 -8.027 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.292 0.971 -7.493 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.398 0.441 -9.505 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.669 2.121 -9.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.942 1.148 -11.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.288 2.379 -10.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.025 0.750 -9.916 1.00 0.00 H new ATOM 325 N SER A 26 -7.511 2.440 -4.104 1.00 0.00 N ATOM 326 CA SER A 26 -7.504 3.560 -3.170 1.00 0.00 C ATOM 327 C SER A 26 -6.355 3.430 -2.175 1.00 0.00 C ATOM 328 O SER A 26 -5.704 4.416 -1.829 1.00 0.00 O ATOM 329 CB SER A 26 -8.836 3.635 -2.421 1.00 0.00 C ATOM 330 OG SER A 26 -8.777 4.582 -1.369 1.00 0.00 O ATOM 0 H SER A 26 -8.442 2.123 -4.376 1.00 0.00 H new ATOM 0 HA SER A 26 -7.365 4.477 -3.742 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.632 3.906 -3.115 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.086 2.654 -2.018 1.00 0.00 H new ATOM 0 HG SER A 26 -9.641 4.612 -0.907 1.00 0.00 H new ATOM 336 N ILE A 27 -6.112 2.206 -1.718 1.00 0.00 N ATOM 337 CA ILE A 27 -5.041 1.946 -0.763 1.00 0.00 C ATOM 338 C ILE A 27 -3.682 1.922 -1.454 1.00 0.00 C ATOM 339 O ILE A 27 -2.765 2.650 -1.071 1.00 0.00 O ATOM 340 CB ILE A 27 -5.255 0.610 -0.028 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.654 0.560 0.589 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.191 0.418 1.042 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.059 -0.821 1.055 1.00 0.00 C ATOM 0 H ILE A 27 -6.642 1.379 -1.993 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.062 2.758 -0.036 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.168 -0.202 -0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.694 1.246 1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.379 0.914 -0.144 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.356 -0.531 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.205 0.414 0.578 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.249 1.233 1.763 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.061 -0.782 1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.051 -1.507 0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.356 -1.170 1.812 1.00 0.00 H new ATOM 355 N LEU A 28 -3.560 1.083 -2.477 1.00 0.00 N ATOM 356 CA LEU A 28 -2.312 0.965 -3.224 1.00 0.00 C ATOM 357 C LEU A 28 -1.770 2.340 -3.599 1.00 0.00 C ATOM 358 O LEU A 28 -0.558 2.551 -3.638 1.00 0.00 O ATOM 359 CB LEU A 28 -2.529 0.128 -4.486 1.00 0.00 C ATOM 360 CG LEU A 28 -1.355 0.074 -5.465 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.156 -0.607 -4.823 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.759 -0.647 -6.743 1.00 0.00 C ATOM 0 H LEU A 28 -4.309 0.475 -2.808 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.580 0.468 -2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.772 -0.891 -4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.398 0.521 -5.013 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.073 1.095 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.670 -0.636 -5.534 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.148 -0.049 -3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.425 -1.624 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.912 -0.676 -7.428 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.068 -1.665 -6.504 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.588 -0.117 -7.213 1.00 0.00 H new ATOM 374 N SER A 29 -2.676 3.274 -3.871 1.00 0.00 N ATOM 375 CA SER A 29 -2.288 4.629 -4.244 1.00 0.00 C ATOM 376 C SER A 29 -1.427 5.267 -3.157 1.00 0.00 C ATOM 377 O SER A 29 -0.337 5.768 -3.429 1.00 0.00 O ATOM 378 CB SER A 29 -3.530 5.487 -4.494 1.00 0.00 C ATOM 379 OG SER A 29 -3.173 6.815 -4.835 1.00 0.00 O ATOM 0 H SER A 29 -3.683 3.117 -3.840 1.00 0.00 H new ATOM 0 HA SER A 29 -1.702 4.573 -5.161 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.123 5.049 -5.297 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.157 5.493 -3.602 1.00 0.00 H new ATOM 0 HG SER A 29 -3.984 7.342 -4.991 1.00 0.00 H new ATOM 385 N ALA A 30 -1.926 5.242 -1.926 1.00 0.00 N ATOM 386 CA ALA A 30 -1.203 5.815 -0.797 1.00 0.00 C ATOM 387 C ALA A 30 0.135 5.114 -0.590 1.00 0.00 C ATOM 388 O ALA A 30 1.124 5.742 -0.210 1.00 0.00 O ATOM 389 CB ALA A 30 -2.046 5.733 0.467 1.00 0.00 C ATOM 0 H ALA A 30 -2.828 4.831 -1.685 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.004 6.863 -1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.493 6.165 1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.974 6.286 0.322 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.275 4.690 0.684 1.00 0.00 H new ATOM 395 N HIS A 31 0.159 3.809 -0.840 1.00 0.00 N ATOM 396 CA HIS A 31 1.377 3.022 -0.680 1.00 0.00 C ATOM 397 C HIS A 31 2.414 3.407 -1.730 1.00 0.00 C ATOM 398 O HIS A 31 3.566 3.690 -1.402 1.00 0.00 O ATOM 399 CB HIS A 31 1.061 1.529 -0.782 1.00 0.00 C ATOM 400 CG HIS A 31 2.274 0.654 -0.700 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.842 0.266 0.495 1.00 0.00 N ATOM 402 CD2 HIS A 31 3.026 0.089 -1.674 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.893 -0.498 0.252 1.00 0.00 C ATOM 404 NE2 HIS A 31 4.025 -0.621 -1.056 1.00 0.00 N ATOM 0 H HIS A 31 -0.651 3.274 -1.154 1.00 0.00 H new ATOM 0 HA HIS A 31 1.790 3.232 0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.372 1.256 0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.548 1.338 -1.725 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.504 0.527 1.421 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.869 0.180 -2.739 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.535 -0.945 0.997 1.00 0.00 H new ATOM 412 N GLN A 32 1.998 3.415 -2.992 1.00 0.00 N ATOM 413 CA GLN A 32 2.892 3.764 -4.089 1.00 0.00 C ATOM 414 C GLN A 32 3.683 5.028 -3.766 1.00 0.00 C ATOM 415 O GLN A 32 4.799 5.215 -4.252 1.00 0.00 O ATOM 416 CB GLN A 32 2.097 3.964 -5.381 1.00 0.00 C ATOM 417 CG GLN A 32 1.731 2.662 -6.076 1.00 0.00 C ATOM 418 CD GLN A 32 2.784 2.216 -7.071 1.00 0.00 C ATOM 419 OE1 GLN A 32 3.969 2.510 -6.912 1.00 0.00 O ATOM 420 NE2 GLN A 32 2.357 1.502 -8.106 1.00 0.00 N ATOM 0 H GLN A 32 1.047 3.184 -3.280 1.00 0.00 H new ATOM 0 HA GLN A 32 3.594 2.942 -4.226 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.184 4.515 -5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.680 4.580 -6.065 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.590 1.882 -5.328 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.778 2.785 -6.591 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.366 1.281 -8.199 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.020 1.175 -8.808 1.00 0.00 H new ATOM 429 N ARG A 33 3.099 5.891 -2.942 1.00 0.00 N ATOM 430 CA ARG A 33 3.748 7.138 -2.555 1.00 0.00 C ATOM 431 C ARG A 33 5.189 6.887 -2.119 1.00 0.00 C ATOM 432 O ARG A 33 6.087 7.672 -2.424 1.00 0.00 O ATOM 433 CB ARG A 33 2.971 7.812 -1.423 1.00 0.00 C ATOM 434 CG ARG A 33 1.617 8.353 -1.851 1.00 0.00 C ATOM 435 CD ARG A 33 1.123 9.434 -0.902 1.00 0.00 C ATOM 436 NE ARG A 33 0.803 8.898 0.418 1.00 0.00 N ATOM 437 CZ ARG A 33 0.156 9.585 1.353 1.00 0.00 C ATOM 438 NH1 ARG A 33 -0.238 10.829 1.113 1.00 0.00 N ATOM 439 NH2 ARG A 33 -0.099 9.029 2.530 1.00 0.00 N ATOM 0 H ARG A 33 2.177 5.750 -2.529 1.00 0.00 H new ATOM 0 HA ARG A 33 3.758 7.798 -3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.827 7.094 -0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.569 8.630 -1.020 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.689 8.758 -2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.893 7.539 -1.885 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.885 10.207 -0.804 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.238 9.910 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 33 1.092 7.944 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.044 11.260 0.209 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.735 11.354 1.832 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.202 8.073 2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.596 9.558 3.247 1.00 0.00 H new ATOM 453 N THR A 34 5.402 5.788 -1.402 1.00 0.00 N ATOM 454 CA THR A 34 6.732 5.435 -0.922 1.00 0.00 C ATOM 455 C THR A 34 7.502 4.639 -1.971 1.00 0.00 C ATOM 456 O THR A 34 8.378 3.841 -1.639 1.00 0.00 O ATOM 457 CB THR A 34 6.660 4.613 0.379 1.00 0.00 C ATOM 458 OG1 THR A 34 7.966 4.489 0.953 1.00 0.00 O ATOM 459 CG2 THR A 34 6.084 3.230 0.113 1.00 0.00 C ATOM 0 H THR A 34 4.670 5.127 -1.141 1.00 0.00 H new ATOM 0 HA THR A 34 7.255 6.371 -0.723 1.00 0.00 H new ATOM 0 HB THR A 34 6.005 5.134 1.077 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.590 4.152 0.277 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.043 2.668 1.046 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.079 3.327 -0.297 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.717 2.703 -0.601 1.00 0.00 H new ATOM 467 N HIS A 35 7.169 4.863 -3.238 1.00 0.00 N ATOM 468 CA HIS A 35 7.830 4.167 -4.336 1.00 0.00 C ATOM 469 C HIS A 35 8.218 5.143 -5.443 1.00 0.00 C ATOM 470 O HIS A 35 9.371 5.184 -5.873 1.00 0.00 O ATOM 471 CB HIS A 35 6.919 3.076 -4.899 1.00 0.00 C ATOM 472 CG HIS A 35 6.880 1.836 -4.060 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.993 1.060 -3.812 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.855 1.239 -3.408 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.653 0.039 -3.046 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.361 0.125 -2.786 1.00 0.00 N ATOM 0 H HIS A 35 6.446 5.521 -3.530 1.00 0.00 H new ATOM 0 HA HIS A 35 8.738 3.706 -3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.908 3.472 -4.995 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.255 2.815 -5.902 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.829 1.577 -3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.318 -0.735 -2.692 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.826 -0.530 -2.216 1.00 0.00 H new