USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 199 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 17 TYR OH : rot 180:sc= 0.0641 USER MOD Set 1.2: A 19 SER OG : rot 139:sc= 0.0656 USER MOD Set 2.1: A 12 CYS SG : rot 111:sc= -1.47 USER MOD Set 2.2: A 15 CYS SG : rot -34:sc= -1.12 USER MOD Set 2.3: A 28 HIS :FLIP no HD1:sc= -4.59 F(o=-10!,f=-9.6) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -2.38! C(o=-9.6!,f=-11!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.19 K(o=-0.19,f=-0.8) USER MOD Single : A 16 HIS : no HD1:sc=-0.00418 X(o=-0.0042,f=-0.095) USER MOD Single : A 18 SER OG : rot 54:sc= 0.832 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00349 K(o=-0.0035,f=-1.3) USER MOD Single : A 32 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0261) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.691 -6.822 -2.656 1.00 0.00 N ATOM 103 CA TYR A 10 -4.649 -6.003 -3.264 1.00 0.00 C ATOM 104 C TYR A 10 -3.397 -5.979 -2.392 1.00 0.00 C ATOM 105 O TYR A 10 -3.475 -5.777 -1.179 1.00 0.00 O ATOM 106 CB TYR A 10 -5.156 -4.578 -3.487 1.00 0.00 C ATOM 107 CG TYR A 10 -6.100 -4.448 -4.662 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.469 -4.621 -4.500 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.622 -4.154 -5.933 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.335 -4.505 -5.570 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.481 -4.034 -7.008 1.00 0.00 C ATOM 112 CZ TYR A 10 -7.836 -4.210 -6.822 1.00 0.00 C ATOM 113 OH TYR A 10 -8.695 -4.093 -7.891 1.00 0.00 O ATOM 0 HA TYR A 10 -4.391 -6.444 -4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.663 -4.236 -2.585 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.303 -3.918 -3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.863 -4.850 -3.521 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.561 -4.017 -6.083 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.396 -4.644 -5.427 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.093 -3.803 -7.989 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.184 -3.881 -8.700 1.00 0.00 H new ATOM 123 N TYR A 11 -2.244 -6.184 -3.018 1.00 0.00 N ATOM 124 CA TYR A 11 -0.975 -6.188 -2.300 1.00 0.00 C ATOM 125 C TYR A 11 -0.234 -4.868 -2.496 1.00 0.00 C ATOM 126 O TYR A 11 -0.225 -4.304 -3.590 1.00 0.00 O ATOM 127 CB TYR A 11 -0.100 -7.351 -2.772 1.00 0.00 C ATOM 128 CG TYR A 11 -0.646 -8.710 -2.397 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.889 -9.132 -2.854 1.00 0.00 C ATOM 130 CD2 TYR A 11 0.080 -9.572 -1.584 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.392 -10.373 -2.514 1.00 0.00 C ATOM 132 CE2 TYR A 11 -0.415 -10.815 -1.240 1.00 0.00 C ATOM 133 CZ TYR A 11 -1.651 -11.210 -1.706 1.00 0.00 C ATOM 134 OH TYR A 11 -2.148 -12.447 -1.364 1.00 0.00 O ATOM 0 H TYR A 11 -2.162 -6.350 -4.021 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.189 -6.311 -1.238 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.007 -7.298 -3.855 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.898 -7.240 -2.347 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.472 -8.478 -3.486 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.047 -9.265 -1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.359 -10.686 -2.879 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.163 -11.474 -0.609 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.503 -12.912 -0.792 1.00 0.00 H new ATOM 144 N CYS A 12 0.387 -4.381 -1.426 1.00 0.00 N ATOM 145 CA CYS A 12 1.130 -3.129 -1.478 1.00 0.00 C ATOM 146 C CYS A 12 2.128 -3.135 -2.633 1.00 0.00 C ATOM 147 O CYS A 12 2.567 -4.194 -3.081 1.00 0.00 O ATOM 148 CB CYS A 12 1.865 -2.893 -0.157 1.00 0.00 C ATOM 149 SG CYS A 12 3.057 -1.516 -0.204 1.00 0.00 S ATOM 0 H CYS A 12 0.390 -4.835 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 12 0.418 -2.320 -1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.131 -2.697 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.392 -3.806 0.121 1.00 0.00 H new ATOM 0 HG CYS A 12 2.620 -0.538 0.533 1.00 0.00 H new ATOM 154 N SER A 13 2.481 -1.946 -3.109 1.00 0.00 N ATOM 155 CA SER A 13 3.424 -1.814 -4.214 1.00 0.00 C ATOM 156 C SER A 13 4.846 -2.116 -3.753 1.00 0.00 C ATOM 157 O SER A 13 5.533 -2.955 -4.335 1.00 0.00 O ATOM 158 CB SER A 13 3.355 -0.405 -4.805 1.00 0.00 C ATOM 159 OG SER A 13 4.304 -0.241 -5.845 1.00 0.00 O ATOM 0 H SER A 13 2.129 -1.060 -2.747 1.00 0.00 H new ATOM 0 HA SER A 13 3.149 -2.536 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.353 -0.218 -5.190 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.538 0.331 -4.022 1.00 0.00 H new ATOM 0 HG SER A 13 4.239 0.667 -6.207 1.00 0.00 H new ATOM 165 N GLN A 14 5.281 -1.425 -2.704 1.00 0.00 N ATOM 166 CA GLN A 14 6.622 -1.618 -2.165 1.00 0.00 C ATOM 167 C GLN A 14 6.784 -3.024 -1.598 1.00 0.00 C ATOM 168 O GLN A 14 7.673 -3.772 -2.007 1.00 0.00 O ATOM 169 CB GLN A 14 6.912 -0.581 -1.079 1.00 0.00 C ATOM 170 CG GLN A 14 8.382 -0.205 -0.973 1.00 0.00 C ATOM 171 CD GLN A 14 8.855 0.636 -2.142 1.00 0.00 C ATOM 172 OE1 GLN A 14 9.192 0.111 -3.204 1.00 0.00 O ATOM 173 NE2 GLN A 14 8.882 1.950 -1.954 1.00 0.00 N ATOM 0 H GLN A 14 4.724 -0.727 -2.211 1.00 0.00 H new ATOM 0 HA GLN A 14 7.335 -1.490 -2.979 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.329 0.318 -1.282 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.575 -0.969 -0.118 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.547 0.343 -0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.982 -1.113 -0.917 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.594 2.343 -1.058 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.191 2.567 -2.706 1.00 0.00 H new ATOM 182 N CYS A 15 5.918 -3.379 -0.654 1.00 0.00 N ATOM 183 CA CYS A 15 5.965 -4.696 -0.030 1.00 0.00 C ATOM 184 C CYS A 15 4.738 -5.521 -0.408 1.00 0.00 C ATOM 185 O CYS A 15 3.818 -5.023 -1.059 1.00 0.00 O ATOM 186 CB CYS A 15 6.051 -4.559 1.491 1.00 0.00 C ATOM 187 SG CYS A 15 4.537 -3.907 2.267 1.00 0.00 S ATOM 0 H CYS A 15 5.176 -2.773 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 15 6.854 -5.211 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.275 -5.535 1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.885 -3.903 1.739 1.00 0.00 H new ATOM 0 HG CYS A 15 3.977 -3.047 1.470 1.00 0.00 H new ATOM 192 N HIS A 16 4.731 -6.784 0.004 1.00 0.00 N ATOM 193 CA HIS A 16 3.617 -7.679 -0.290 1.00 0.00 C ATOM 194 C HIS A 16 2.597 -7.668 0.844 1.00 0.00 C ATOM 195 O HIS A 16 2.161 -8.721 1.311 1.00 0.00 O ATOM 196 CB HIS A 16 4.126 -9.102 -0.521 1.00 0.00 C ATOM 197 CG HIS A 16 5.008 -9.236 -1.724 1.00 0.00 C ATOM 198 ND1 HIS A 16 4.743 -8.612 -2.924 1.00 0.00 N ATOM 199 CD2 HIS A 16 6.159 -9.925 -1.906 1.00 0.00 C ATOM 200 CE1 HIS A 16 5.692 -8.913 -3.793 1.00 0.00 C ATOM 201 NE2 HIS A 16 6.563 -9.709 -3.200 1.00 0.00 N ATOM 0 H HIS A 16 5.484 -7.212 0.543 1.00 0.00 H new ATOM 0 HA HIS A 16 3.128 -7.325 -1.197 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.677 -9.430 0.361 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.272 -9.771 -0.631 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.665 -10.532 -1.170 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.746 -8.567 -4.815 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.400 -10.100 -3.633 1.00 0.00 H new ATOM 209 N TYR A 17 2.221 -6.472 1.284 1.00 0.00 N ATOM 210 CA TYR A 17 1.255 -6.325 2.366 1.00 0.00 C ATOM 211 C TYR A 17 -0.147 -6.084 1.815 1.00 0.00 C ATOM 212 O TYR A 17 -0.451 -5.003 1.311 1.00 0.00 O ATOM 213 CB TYR A 17 1.659 -5.170 3.284 1.00 0.00 C ATOM 214 CG TYR A 17 0.535 -4.677 4.167 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.181 -5.363 5.323 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.174 -3.526 3.845 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.846 -4.916 6.132 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.201 -3.072 4.649 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.533 -3.770 5.792 1.00 0.00 C ATOM 220 OH TYR A 17 -2.557 -3.321 6.594 1.00 0.00 O ATOM 0 H TYR A 17 2.571 -5.591 0.908 1.00 0.00 H new ATOM 0 HA TYR A 17 1.246 -7.252 2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.490 -5.490 3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.021 -4.342 2.675 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.718 -6.260 5.593 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.082 -2.977 2.951 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.109 -5.462 7.026 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.742 -2.175 4.384 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.936 -2.501 6.213 1.00 0.00 H new ATOM 230 N SER A 18 -0.998 -7.101 1.915 1.00 0.00 N ATOM 231 CA SER A 18 -2.367 -7.003 1.425 1.00 0.00 C ATOM 232 C SER A 18 -3.343 -6.788 2.578 1.00 0.00 C ATOM 233 O SER A 18 -3.248 -7.442 3.616 1.00 0.00 O ATOM 234 CB SER A 18 -2.746 -8.266 0.650 1.00 0.00 C ATOM 235 OG SER A 18 -4.065 -8.176 0.140 1.00 0.00 O ATOM 0 H SER A 18 -0.763 -8.002 2.331 1.00 0.00 H new ATOM 0 HA SER A 18 -2.426 -6.144 0.757 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.045 -8.416 -0.171 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.664 -9.135 1.303 1.00 0.00 H new ATOM 0 HG SER A 18 -4.156 -7.356 -0.389 1.00 0.00 H new ATOM 241 N SER A 19 -4.282 -5.867 2.387 1.00 0.00 N ATOM 242 CA SER A 19 -5.274 -5.562 3.411 1.00 0.00 C ATOM 243 C SER A 19 -6.649 -5.342 2.788 1.00 0.00 C ATOM 244 O SER A 19 -6.763 -5.049 1.597 1.00 0.00 O ATOM 245 CB SER A 19 -4.856 -4.321 4.203 1.00 0.00 C ATOM 246 OG SER A 19 -5.339 -4.379 5.534 1.00 0.00 O ATOM 0 H SER A 19 -4.377 -5.319 1.532 1.00 0.00 H new ATOM 0 HA SER A 19 -5.334 -6.414 4.088 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.769 -4.240 4.210 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.239 -3.426 3.712 1.00 0.00 H new ATOM 0 HG SER A 19 -4.647 -4.054 6.148 1.00 0.00 H new ATOM 252 N ILE A 20 -7.690 -5.485 3.601 1.00 0.00 N ATOM 253 CA ILE A 20 -9.057 -5.301 3.130 1.00 0.00 C ATOM 254 C ILE A 20 -9.355 -3.829 2.868 1.00 0.00 C ATOM 255 O ILE A 20 -8.928 -2.953 3.622 1.00 0.00 O ATOM 256 CB ILE A 20 -10.080 -5.848 4.144 1.00 0.00 C ATOM 257 CG1 ILE A 20 -9.764 -7.306 4.484 1.00 0.00 C ATOM 258 CG2 ILE A 20 -11.492 -5.721 3.593 1.00 0.00 C ATOM 259 CD1 ILE A 20 -9.470 -8.159 3.270 1.00 0.00 C ATOM 0 H ILE A 20 -7.613 -5.728 4.589 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.147 -5.859 2.198 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.014 -5.259 5.059 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.906 -7.336 5.156 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.607 -7.736 5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -12.203 -6.112 4.321 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.713 -4.672 3.397 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.573 -6.288 2.666 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.255 -9.180 3.586 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.335 -8.159 2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.608 -7.754 2.741 1.00 0.00 H new ATOM 271 N THR A 21 -10.092 -3.562 1.795 1.00 0.00 N ATOM 272 CA THR A 21 -10.448 -2.196 1.433 1.00 0.00 C ATOM 273 C THR A 21 -9.254 -1.453 0.844 1.00 0.00 C ATOM 274 O THR A 21 -8.878 -0.383 1.321 1.00 0.00 O ATOM 275 CB THR A 21 -10.976 -1.412 2.649 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.888 -2.224 3.397 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.673 -0.133 2.208 1.00 0.00 C ATOM 0 H THR A 21 -10.454 -4.274 1.161 1.00 0.00 H new ATOM 0 HA THR A 21 -11.236 -2.264 0.683 1.00 0.00 H new ATOM 0 HB THR A 21 -10.127 -1.146 3.278 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.218 -1.719 4.169 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.037 0.403 3.084 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.969 0.496 1.664 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.513 -0.381 1.559 1.00 0.00 H new ATOM 285 N LYS A 22 -8.660 -2.029 -0.196 1.00 0.00 N ATOM 286 CA LYS A 22 -7.508 -1.421 -0.852 1.00 0.00 C ATOM 287 C LYS A 22 -7.616 0.100 -0.842 1.00 0.00 C ATOM 288 O LYS A 22 -6.626 0.800 -0.635 1.00 0.00 O ATOM 289 CB LYS A 22 -7.392 -1.925 -2.293 1.00 0.00 C ATOM 290 CG LYS A 22 -6.278 -1.259 -3.082 1.00 0.00 C ATOM 291 CD LYS A 22 -6.771 -0.016 -3.803 1.00 0.00 C ATOM 292 CE LYS A 22 -7.563 -0.374 -5.052 1.00 0.00 C ATOM 293 NZ LYS A 22 -7.963 0.837 -5.821 1.00 0.00 N ATOM 0 H LYS A 22 -8.957 -2.916 -0.603 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.613 -1.708 -0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.223 -3.002 -2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.339 -1.757 -2.805 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.464 -0.991 -2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.873 -1.965 -3.807 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.396 0.572 -3.131 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.921 0.609 -4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.964 -1.026 -5.687 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.454 -0.935 -4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.500 0.551 -6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.556 1.448 -5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.112 1.359 -6.113 1.00 0.00 H new ATOM 307 N ASN A 23 -8.825 0.605 -1.065 1.00 0.00 N ATOM 308 CA ASN A 23 -9.062 2.044 -1.080 1.00 0.00 C ATOM 309 C ASN A 23 -8.274 2.737 0.028 1.00 0.00 C ATOM 310 O ASN A 23 -7.569 3.716 -0.218 1.00 0.00 O ATOM 311 CB ASN A 23 -10.555 2.338 -0.919 1.00 0.00 C ATOM 312 CG ASN A 23 -10.944 3.685 -1.497 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.851 3.906 -2.704 1.00 0.00 O ATOM 314 ND2 ASN A 23 -11.384 4.594 -0.634 1.00 0.00 N ATOM 0 H ASN A 23 -9.656 0.039 -1.238 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.723 2.432 -2.040 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.132 1.554 -1.410 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.816 2.310 0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.661 5.519 -0.964 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.445 4.367 0.359 1.00 0.00 H new ATOM 321 N CYS A 24 -8.398 2.221 1.245 1.00 0.00 N ATOM 322 CA CYS A 24 -7.697 2.790 2.391 1.00 0.00 C ATOM 323 C CYS A 24 -6.226 2.385 2.385 1.00 0.00 C ATOM 324 O CYS A 24 -5.347 3.197 2.675 1.00 0.00 O ATOM 325 CB CYS A 24 -8.357 2.338 3.695 1.00 0.00 C ATOM 326 SG CYS A 24 -9.897 3.203 4.082 1.00 0.00 S ATOM 0 H CYS A 24 -8.977 1.410 1.464 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.757 3.876 2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.559 1.268 3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.654 2.485 4.515 1.00 0.00 H new ATOM 0 HG CYS A 24 -10.380 2.750 5.201 1.00 0.00 H new ATOM 332 N LEU A 25 -5.966 1.125 2.054 1.00 0.00 N ATOM 333 CA LEU A 25 -4.602 0.612 2.011 1.00 0.00 C ATOM 334 C LEU A 25 -3.648 1.647 1.423 1.00 0.00 C ATOM 335 O LEU A 25 -2.528 1.820 1.904 1.00 0.00 O ATOM 336 CB LEU A 25 -4.546 -0.676 1.187 1.00 0.00 C ATOM 337 CG LEU A 25 -3.153 -1.143 0.765 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.505 -1.959 1.873 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.228 -1.953 -0.521 1.00 0.00 C ATOM 0 H LEU A 25 -6.682 0.440 1.812 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.289 0.397 3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.015 -1.473 1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.148 -0.536 0.289 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.537 -0.263 0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.514 -2.283 1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.416 -1.347 2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.120 -2.833 2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.227 -2.277 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.861 -2.826 -0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.650 -1.337 -1.315 1.00 0.00 H new ATOM 351 N LYS A 26 -4.101 2.335 0.380 1.00 0.00 N ATOM 352 CA LYS A 26 -3.290 3.356 -0.273 1.00 0.00 C ATOM 353 C LYS A 26 -2.460 4.127 0.748 1.00 0.00 C ATOM 354 O LYS A 26 -1.285 4.412 0.518 1.00 0.00 O ATOM 355 CB LYS A 26 -4.184 4.323 -1.054 1.00 0.00 C ATOM 356 CG LYS A 26 -3.448 5.090 -2.138 1.00 0.00 C ATOM 357 CD LYS A 26 -3.255 4.244 -3.386 1.00 0.00 C ATOM 358 CE LYS A 26 -2.371 4.948 -4.405 1.00 0.00 C ATOM 359 NZ LYS A 26 -2.385 4.255 -5.723 1.00 0.00 N ATOM 0 H LYS A 26 -5.025 2.204 -0.031 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.611 2.858 -0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.001 3.763 -1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.632 5.033 -0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.007 5.991 -2.391 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.477 5.412 -1.762 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.808 3.288 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.225 4.026 -3.833 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.710 5.976 -4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.349 4.994 -4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.771 4.765 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.037 3.282 -5.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.356 4.234 -6.094 1.00 0.00 H new ATOM 373 N ARG A 27 -3.078 4.461 1.876 1.00 0.00 N ATOM 374 CA ARG A 27 -2.396 5.198 2.933 1.00 0.00 C ATOM 375 C ARG A 27 -1.131 4.468 3.375 1.00 0.00 C ATOM 376 O ARG A 27 -0.041 5.041 3.382 1.00 0.00 O ATOM 377 CB ARG A 27 -3.327 5.397 4.129 1.00 0.00 C ATOM 378 CG ARG A 27 -2.869 6.488 5.083 1.00 0.00 C ATOM 379 CD ARG A 27 -3.688 6.488 6.365 1.00 0.00 C ATOM 380 NE ARG A 27 -3.589 5.217 7.077 1.00 0.00 N ATOM 381 CZ ARG A 27 -4.379 4.176 6.837 1.00 0.00 C ATOM 382 NH1 ARG A 27 -5.320 4.255 5.906 1.00 0.00 N ATOM 383 NH2 ARG A 27 -4.227 3.053 7.527 1.00 0.00 N ATOM 0 H ARG A 27 -4.051 4.233 2.082 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.113 6.173 2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.325 5.640 3.765 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.407 4.458 4.676 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.816 6.344 5.323 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.955 7.459 4.595 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.346 7.295 7.014 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.732 6.690 6.128 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.874 5.123 7.798 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.438 5.116 5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.925 3.455 5.723 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.503 2.988 8.243 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.834 2.255 7.342 1.00 0.00 H new ATOM 397 N HIS A 28 -1.284 3.201 3.745 1.00 0.00 N ATOM 398 CA HIS A 28 -0.154 2.392 4.189 1.00 0.00 C ATOM 399 C HIS A 28 1.088 2.691 3.356 1.00 0.00 C ATOM 400 O HIS A 28 2.148 3.010 3.895 1.00 0.00 O ATOM 401 CB HIS A 28 -0.498 0.905 4.100 1.00 0.00 C ATOM 402 CG HIS A 28 0.694 0.028 3.865 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.472 -0.133 2.769 1.00 0.00 N flip ATOM 404 CD2 HIS A 28 1.207 -0.817 4.825 1.00 0.00 C flip ATOM 405 CE1 HIS A 28 2.433 -1.062 3.085 1.00 0.00 C flip ATOM 406 NE2 HIS A 28 2.251 -1.459 4.332 1.00 0.00 N flip ATOM 0 H HIS A 28 -2.179 2.712 3.746 1.00 0.00 H new ATOM 0 HA HIS A 28 0.058 2.646 5.228 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.988 0.598 5.024 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.215 0.754 3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.816 -0.936 5.825 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.211 -1.411 2.422 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.820 -2.144 4.829 1.00 0.00 H new ATOM 414 N VAL A 29 0.951 2.584 2.038 1.00 0.00 N ATOM 415 CA VAL A 29 2.062 2.842 1.130 1.00 0.00 C ATOM 416 C VAL A 29 2.730 4.176 1.446 1.00 0.00 C ATOM 417 O VAL A 29 3.952 4.305 1.359 1.00 0.00 O ATOM 418 CB VAL A 29 1.598 2.848 -0.338 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.764 3.151 -1.266 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.951 1.518 -0.697 1.00 0.00 C ATOM 0 H VAL A 29 0.081 2.320 1.575 1.00 0.00 H new ATOM 0 HA VAL A 29 2.781 2.035 1.272 1.00 0.00 H new ATOM 0 HB VAL A 29 0.853 3.634 -0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.416 3.151 -2.299 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.178 4.129 -1.023 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.535 2.390 -1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.629 1.539 -1.738 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.672 0.713 -0.557 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.088 1.348 -0.053 1.00 0.00 H new ATOM 430 N ILE A 30 1.922 5.164 1.812 1.00 0.00 N ATOM 431 CA ILE A 30 2.435 6.488 2.142 1.00 0.00 C ATOM 432 C ILE A 30 2.983 6.527 3.565 1.00 0.00 C ATOM 433 O ILE A 30 3.916 7.273 3.861 1.00 0.00 O ATOM 434 CB ILE A 30 1.347 7.567 1.994 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.720 7.502 0.599 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.930 8.948 2.254 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.702 8.015 0.551 1.00 0.00 C ATOM 0 H ILE A 30 0.909 5.073 1.888 1.00 0.00 H new ATOM 0 HA ILE A 30 3.241 6.697 1.439 1.00 0.00 H new ATOM 0 HB ILE A 30 0.567 7.379 2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.331 8.083 -0.092 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.737 6.470 0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.148 9.699 2.145 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.334 8.988 3.266 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.727 9.147 1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.082 7.939 -0.468 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.326 7.419 1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.724 9.057 0.869 1.00 0.00 H new ATOM 449 N GLN A 31 2.397 5.716 4.440 1.00 0.00 N ATOM 450 CA GLN A 31 2.828 5.657 5.832 1.00 0.00 C ATOM 451 C GLN A 31 4.081 4.801 5.978 1.00 0.00 C ATOM 452 O GLN A 31 5.165 5.311 6.265 1.00 0.00 O ATOM 453 CB GLN A 31 1.708 5.097 6.711 1.00 0.00 C ATOM 454 CG GLN A 31 2.089 4.974 8.177 1.00 0.00 C ATOM 455 CD GLN A 31 1.985 6.291 8.920 1.00 0.00 C ATOM 456 OE1 GLN A 31 1.699 7.331 8.326 1.00 0.00 O ATOM 457 NE2 GLN A 31 2.217 6.254 10.227 1.00 0.00 N ATOM 0 H GLN A 31 1.624 5.092 4.210 1.00 0.00 H new ATOM 0 HA GLN A 31 3.063 6.671 6.157 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.833 5.741 6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.419 4.115 6.336 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.442 4.239 8.656 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.109 4.598 8.253 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.451 5.370 10.679 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.161 7.110 10.779 1.00 0.00 H new ATOM 466 N LYS A 32 3.927 3.496 5.780 1.00 0.00 N ATOM 467 CA LYS A 32 5.046 2.567 5.889 1.00 0.00 C ATOM 468 C LYS A 32 6.189 2.983 4.968 1.00 0.00 C ATOM 469 O LYS A 32 7.360 2.897 5.339 1.00 0.00 O ATOM 470 CB LYS A 32 4.592 1.147 5.546 1.00 0.00 C ATOM 471 CG LYS A 32 3.583 0.577 6.528 1.00 0.00 C ATOM 472 CD LYS A 32 4.180 0.429 7.918 1.00 0.00 C ATOM 473 CE LYS A 32 3.175 -0.162 8.896 1.00 0.00 C ATOM 474 NZ LYS A 32 2.922 -1.604 8.627 1.00 0.00 N ATOM 0 H LYS A 32 3.037 3.057 5.543 1.00 0.00 H new ATOM 0 HA LYS A 32 5.405 2.588 6.918 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.155 1.145 4.547 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.464 0.494 5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.710 1.228 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.238 -0.394 6.174 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.062 -0.210 7.870 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.511 1.403 8.279 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.545 -0.042 9.914 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.237 0.390 8.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.312 -1.995 9.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.451 -1.708 7.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.826 -2.118 8.614 1.00 0.00 H new ATOM 488 N HIS A 33 5.841 3.435 3.767 1.00 0.00 N ATOM 489 CA HIS A 33 6.839 3.866 2.795 1.00 0.00 C ATOM 490 C HIS A 33 6.668 5.345 2.460 1.00 0.00 C ATOM 491 O HIS A 33 5.547 5.831 2.310 1.00 0.00 O ATOM 492 CB HIS A 33 6.736 3.027 1.521 1.00 0.00 C ATOM 493 CG HIS A 33 6.537 1.566 1.781 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.512 0.760 2.330 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.467 0.765 1.564 1.00 0.00 C ATOM 496 CE1 HIS A 33 7.051 -0.473 2.439 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.812 -0.497 1.982 1.00 0.00 N ATOM 0 H HIS A 33 4.876 3.512 3.444 1.00 0.00 H new ATOM 0 HA HIS A 33 7.826 3.723 3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.906 3.397 0.918 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.643 3.163 0.932 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.519 1.063 1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.595 -1.318 2.835 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.209 -1.319 1.945 1.00 0.00 H new