USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, 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 13 CYS SG : rot 159:sc= 0.73 USER MOD Set 1.2: A 16 CYS SG : rot -42:sc= 0.402 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.66 K(o=0.38,f=-3.9) USER MOD Set 1.4: A 30 MET CE :methyl -151:sc= -0.149 (180deg=-1.31) USER MOD Set 1.5: A 33 HIS : no HD1:sc= 0.0524 K(o=0.38,f=-2.4) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.445 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 51:sc= -0.218 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -62:sc= 0.438 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 1.229 9.707 -6.660 1.00 0.00 N ATOM 105 CA PRO A 10 1.029 9.485 -8.095 1.00 0.00 C ATOM 106 C PRO A 10 0.682 8.034 -8.414 1.00 0.00 C ATOM 107 O PRO A 10 0.197 7.727 -9.503 1.00 0.00 O ATOM 108 CB PRO A 10 2.384 9.857 -8.704 1.00 0.00 C ATOM 109 CG PRO A 10 3.365 9.644 -7.603 1.00 0.00 C ATOM 110 CD PRO A 10 2.638 9.978 -6.330 1.00 0.00 C ATOM 0 HA PRO A 10 0.196 10.069 -8.486 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.615 9.232 -9.567 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.393 10.891 -9.048 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.720 8.614 -7.591 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.240 10.281 -7.731 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.981 9.363 -5.498 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.790 11.018 -6.041 1.00 0.00 H new ATOM 118 N TYR A 11 0.934 7.147 -7.458 1.00 0.00 N ATOM 119 CA TYR A 11 0.650 5.728 -7.639 1.00 0.00 C ATOM 120 C TYR A 11 -0.440 5.265 -6.677 1.00 0.00 C ATOM 121 O TYR A 11 -0.669 5.880 -5.637 1.00 0.00 O ATOM 122 CB TYR A 11 1.919 4.902 -7.425 1.00 0.00 C ATOM 123 CG TYR A 11 3.090 5.363 -8.263 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.169 5.048 -9.614 1.00 0.00 C ATOM 125 CD2 TYR A 11 4.117 6.112 -7.704 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.237 5.466 -10.384 1.00 0.00 C ATOM 127 CE2 TYR A 11 5.188 6.536 -8.467 1.00 0.00 C ATOM 128 CZ TYR A 11 5.244 6.211 -9.806 1.00 0.00 C ATOM 129 OH TYR A 11 6.310 6.630 -10.568 1.00 0.00 O ATOM 0 H TYR A 11 1.334 7.385 -6.550 1.00 0.00 H new ATOM 0 HA TYR A 11 0.296 5.580 -8.659 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.197 4.945 -6.372 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.706 3.858 -7.656 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.382 4.466 -10.070 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.078 6.367 -6.655 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.283 5.211 -11.432 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.978 7.119 -8.017 1.00 0.00 H new ATOM 0 HH TYR A 11 6.929 7.144 -10.009 1.00 0.00 H new ATOM 139 N GLY A 12 -1.110 4.173 -7.034 1.00 0.00 N ATOM 140 CA GLY A 12 -2.168 3.644 -6.194 1.00 0.00 C ATOM 141 C GLY A 12 -2.734 2.341 -6.724 1.00 0.00 C ATOM 142 O GLY A 12 -2.998 2.212 -7.920 1.00 0.00 O ATOM 0 H GLY A 12 -0.939 3.646 -7.890 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.783 3.486 -5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.969 4.380 -6.117 1.00 0.00 H new ATOM 146 N CYS A 13 -2.919 1.372 -5.834 1.00 0.00 N ATOM 147 CA CYS A 13 -3.454 0.072 -6.219 1.00 0.00 C ATOM 148 C CYS A 13 -4.963 0.146 -6.430 1.00 0.00 C ATOM 149 O CYS A 13 -5.713 0.488 -5.516 1.00 0.00 O ATOM 150 CB CYS A 13 -3.128 -0.974 -5.150 1.00 0.00 C ATOM 151 SG CYS A 13 -4.066 -2.526 -5.319 1.00 0.00 S ATOM 0 H CYS A 13 -2.706 1.463 -4.841 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.987 -0.221 -7.159 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.062 -1.200 -5.191 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.326 -0.547 -4.167 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.438 -3.482 -4.702 1.00 0.00 H new ATOM 156 N SER A 14 -5.402 -0.178 -7.642 1.00 0.00 N ATOM 157 CA SER A 14 -6.822 -0.145 -7.976 1.00 0.00 C ATOM 158 C SER A 14 -7.422 -1.547 -7.935 1.00 0.00 C ATOM 159 O SER A 14 -8.245 -1.905 -8.777 1.00 0.00 O ATOM 160 CB SER A 14 -7.028 0.471 -9.361 1.00 0.00 C ATOM 161 OG SER A 14 -6.512 -0.373 -10.376 1.00 0.00 O ATOM 0 H SER A 14 -4.795 -0.466 -8.409 1.00 0.00 H new ATOM 0 HA SER A 14 -7.331 0.471 -7.234 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.091 0.643 -9.532 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.537 1.443 -9.407 1.00 0.00 H new ATOM 0 HG SER A 14 -6.657 0.042 -11.252 1.00 0.00 H new ATOM 167 N GLU A 15 -7.003 -2.335 -6.950 1.00 0.00 N ATOM 168 CA GLU A 15 -7.498 -3.698 -6.800 1.00 0.00 C ATOM 169 C GLU A 15 -8.070 -3.919 -5.403 1.00 0.00 C ATOM 170 O GLU A 15 -9.215 -4.344 -5.248 1.00 0.00 O ATOM 171 CB GLU A 15 -6.377 -4.704 -7.069 1.00 0.00 C ATOM 172 CG GLU A 15 -6.227 -5.071 -8.536 1.00 0.00 C ATOM 173 CD GLU A 15 -7.462 -5.748 -9.097 1.00 0.00 C ATOM 174 OE1 GLU A 15 -7.847 -6.812 -8.568 1.00 0.00 O ATOM 175 OE2 GLU A 15 -8.043 -5.215 -10.065 1.00 0.00 O ATOM 0 H GLU A 15 -6.322 -2.053 -6.245 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.295 -3.850 -7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.435 -4.290 -6.709 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.568 -5.610 -6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.018 -4.170 -9.113 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.369 -5.732 -8.655 1.00 0.00 H new ATOM 182 N CYS A 16 -7.265 -3.626 -4.387 1.00 0.00 N ATOM 183 CA CYS A 16 -7.688 -3.792 -3.002 1.00 0.00 C ATOM 184 C CYS A 16 -7.871 -2.438 -2.323 1.00 0.00 C ATOM 185 O CYS A 16 -8.854 -2.213 -1.618 1.00 0.00 O ATOM 186 CB CYS A 16 -6.665 -4.628 -2.231 1.00 0.00 C ATOM 187 SG CYS A 16 -5.010 -3.872 -2.132 1.00 0.00 S ATOM 0 H CYS A 16 -6.315 -3.272 -4.497 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.646 -4.311 -3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.037 -4.796 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.578 -5.605 -2.706 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.700 -3.353 -3.283 1.00 0.00 H new ATOM 192 N GLY A 17 -6.917 -1.539 -2.542 1.00 0.00 N ATOM 193 CA GLY A 17 -6.991 -0.218 -1.944 1.00 0.00 C ATOM 194 C GLY A 17 -5.740 0.137 -1.166 1.00 0.00 C ATOM 195 O GLY A 17 -5.685 -0.039 0.051 1.00 0.00 O ATOM 0 H GLY A 17 -6.094 -1.701 -3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.151 0.523 -2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.854 -0.171 -1.280 1.00 0.00 H new ATOM 199 N LYS A 18 -4.730 0.638 -1.870 1.00 0.00 N ATOM 200 CA LYS A 18 -3.472 1.019 -1.238 1.00 0.00 C ATOM 201 C LYS A 18 -2.733 2.055 -2.080 1.00 0.00 C ATOM 202 O LYS A 18 -3.084 2.295 -3.234 1.00 0.00 O ATOM 203 CB LYS A 18 -2.587 -0.212 -1.033 1.00 0.00 C ATOM 204 CG LYS A 18 -3.162 -1.218 -0.051 1.00 0.00 C ATOM 205 CD LYS A 18 -2.093 -2.167 0.465 1.00 0.00 C ATOM 206 CE LYS A 18 -2.707 -3.388 1.132 1.00 0.00 C ATOM 207 NZ LYS A 18 -3.196 -3.084 2.505 1.00 0.00 N ATOM 0 H LYS A 18 -4.758 0.790 -2.878 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.700 1.460 -0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.433 -0.702 -1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.608 0.110 -0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.617 -0.690 0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.954 -1.789 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.457 -2.484 -0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.454 -1.645 1.177 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.534 -3.755 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.967 -4.187 1.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.607 -3.942 2.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.402 -2.758 3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.921 -2.340 2.458 1.00 0.00 H new ATOM 221 N ALA A 19 -1.708 2.665 -1.493 1.00 0.00 N ATOM 222 CA ALA A 19 -0.918 3.672 -2.190 1.00 0.00 C ATOM 223 C ALA A 19 0.570 3.344 -2.126 1.00 0.00 C ATOM 224 O ALA A 19 0.982 2.418 -1.427 1.00 0.00 O ATOM 225 CB ALA A 19 -1.182 5.050 -1.602 1.00 0.00 C ATOM 0 H ALA A 19 -1.406 2.479 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.219 3.672 -3.238 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.585 5.792 -2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.239 5.293 -1.706 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.911 5.053 -0.546 1.00 0.00 H new ATOM 231 N PHE A 20 1.372 4.108 -2.860 1.00 0.00 N ATOM 232 CA PHE A 20 2.814 3.897 -2.888 1.00 0.00 C ATOM 233 C PHE A 20 3.551 5.207 -3.152 1.00 0.00 C ATOM 234 O PHE A 20 3.303 5.880 -4.153 1.00 0.00 O ATOM 235 CB PHE A 20 3.181 2.868 -3.959 1.00 0.00 C ATOM 236 CG PHE A 20 2.242 1.696 -4.010 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.102 1.738 -4.797 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.500 0.553 -3.272 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.237 0.662 -4.846 1.00 0.00 C ATOM 240 CE2 PHE A 20 1.639 -0.527 -3.318 1.00 0.00 C ATOM 241 CZ PHE A 20 0.506 -0.472 -4.105 1.00 0.00 C ATOM 0 H PHE A 20 1.047 4.879 -3.443 1.00 0.00 H new ATOM 0 HA PHE A 20 3.119 3.519 -1.912 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.192 3.357 -4.933 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.192 2.506 -3.772 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.887 2.622 -5.379 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.384 0.505 -2.654 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.648 0.708 -5.463 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.852 -1.413 -2.739 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.169 -1.314 -4.141 1.00 0.00 H new ATOM 251 N ARG A 21 4.456 5.563 -2.246 1.00 0.00 N ATOM 252 CA ARG A 21 5.228 6.793 -2.380 1.00 0.00 C ATOM 253 C ARG A 21 6.048 6.783 -3.666 1.00 0.00 C ATOM 254 O ARG A 21 6.303 7.831 -4.260 1.00 0.00 O ATOM 255 CB ARG A 21 6.152 6.974 -1.174 1.00 0.00 C ATOM 256 CG ARG A 21 7.521 6.339 -1.355 1.00 0.00 C ATOM 257 CD ARG A 21 8.503 7.307 -1.998 1.00 0.00 C ATOM 258 NE ARG A 21 9.868 6.789 -1.986 1.00 0.00 N ATOM 259 CZ ARG A 21 10.928 7.503 -2.348 1.00 0.00 C ATOM 260 NH1 ARG A 21 10.781 8.759 -2.747 1.00 0.00 N ATOM 261 NH2 ARG A 21 12.139 6.962 -2.310 1.00 0.00 N ATOM 0 H ARG A 21 4.673 5.018 -1.412 1.00 0.00 H new ATOM 0 HA ARG A 21 4.529 7.628 -2.422 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.278 8.039 -0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.675 6.544 -0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.906 6.018 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.430 5.446 -1.974 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.199 7.503 -3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.472 8.260 -1.469 1.00 0.00 H new ATOM 0 HE ARG A 21 10.016 5.826 -1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.852 9.179 -2.777 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.597 9.305 -3.024 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.257 5.997 -2.003 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.952 7.512 -2.588 1.00 0.00 H new ATOM 275 N SER A 22 6.460 5.593 -4.091 1.00 0.00 N ATOM 276 CA SER A 22 7.255 5.447 -5.304 1.00 0.00 C ATOM 277 C SER A 22 6.630 4.419 -6.243 1.00 0.00 C ATOM 278 O SER A 22 5.609 3.810 -5.925 1.00 0.00 O ATOM 279 CB SER A 22 8.686 5.032 -4.955 1.00 0.00 C ATOM 280 OG SER A 22 9.489 4.943 -6.118 1.00 0.00 O ATOM 0 H SER A 22 6.256 4.716 -3.613 1.00 0.00 H new ATOM 0 HA SER A 22 7.278 6.411 -5.812 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.120 5.755 -4.264 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.674 4.070 -4.443 1.00 0.00 H new ATOM 0 HG SER A 22 9.400 5.767 -6.641 1.00 0.00 H new ATOM 286 N LYS A 23 7.252 4.231 -7.402 1.00 0.00 N ATOM 287 CA LYS A 23 6.761 3.276 -8.389 1.00 0.00 C ATOM 288 C LYS A 23 7.066 1.845 -7.960 1.00 0.00 C ATOM 289 O LYS A 23 6.236 0.949 -8.116 1.00 0.00 O ATOM 290 CB LYS A 23 7.389 3.556 -9.756 1.00 0.00 C ATOM 291 CG LYS A 23 8.906 3.499 -9.751 1.00 0.00 C ATOM 292 CD LYS A 23 9.502 4.425 -10.798 1.00 0.00 C ATOM 293 CE LYS A 23 9.569 3.756 -12.162 1.00 0.00 C ATOM 294 NZ LYS A 23 10.085 4.680 -13.209 1.00 0.00 N ATOM 0 H LYS A 23 8.098 4.728 -7.681 1.00 0.00 H new ATOM 0 HA LYS A 23 5.680 3.391 -8.463 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.009 2.832 -10.476 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.072 4.541 -10.097 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.278 3.776 -8.765 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.233 2.477 -9.940 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.902 5.333 -10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.503 4.727 -10.490 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.212 2.878 -12.104 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.576 3.406 -12.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.115 4.186 -14.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.458 5.506 -13.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.043 4.994 -12.953 1.00 0.00 H new ATOM 308 N SER A 24 8.262 1.636 -7.419 1.00 0.00 N ATOM 309 CA SER A 24 8.678 0.312 -6.970 1.00 0.00 C ATOM 310 C SER A 24 7.731 -0.220 -5.899 1.00 0.00 C ATOM 311 O SER A 24 7.233 -1.342 -5.997 1.00 0.00 O ATOM 312 CB SER A 24 10.106 0.361 -6.425 1.00 0.00 C ATOM 313 OG SER A 24 11.055 0.196 -7.465 1.00 0.00 O ATOM 0 H SER A 24 8.960 2.367 -7.281 1.00 0.00 H new ATOM 0 HA SER A 24 8.646 -0.362 -7.826 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.274 1.314 -5.923 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.241 -0.421 -5.678 1.00 0.00 H new ATOM 0 HG SER A 24 11.960 0.233 -7.091 1.00 0.00 H new ATOM 319 N TYR A 25 7.486 0.593 -4.877 1.00 0.00 N ATOM 320 CA TYR A 25 6.601 0.204 -3.786 1.00 0.00 C ATOM 321 C TYR A 25 5.308 -0.401 -4.322 1.00 0.00 C ATOM 322 O TYR A 25 4.694 -1.255 -3.680 1.00 0.00 O ATOM 323 CB TYR A 25 6.285 1.412 -2.903 1.00 0.00 C ATOM 324 CG TYR A 25 7.282 1.625 -1.786 1.00 0.00 C ATOM 325 CD1 TYR A 25 8.519 2.206 -2.035 1.00 0.00 C ATOM 326 CD2 TYR A 25 6.986 1.245 -0.483 1.00 0.00 C ATOM 327 CE1 TYR A 25 9.434 2.401 -1.018 1.00 0.00 C ATOM 328 CE2 TYR A 25 7.894 1.438 0.540 1.00 0.00 C ATOM 329 CZ TYR A 25 9.116 2.015 0.268 1.00 0.00 C ATOM 330 OH TYR A 25 10.024 2.209 1.284 1.00 0.00 O ATOM 0 H TYR A 25 7.888 1.526 -4.782 1.00 0.00 H new ATOM 0 HA TYR A 25 7.113 -0.551 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.252 2.307 -3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.292 1.286 -2.472 1.00 0.00 H new ATOM 0 HD1 TYR A 25 8.770 2.510 -3.040 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.030 0.791 -0.266 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.392 2.853 -1.228 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.648 1.138 1.548 1.00 0.00 H new ATOM 0 HH TYR A 25 9.645 1.884 2.127 1.00 0.00 H new ATOM 340 N LEU A 26 4.899 0.047 -5.504 1.00 0.00 N ATOM 341 CA LEU A 26 3.678 -0.449 -6.130 1.00 0.00 C ATOM 342 C LEU A 26 3.912 -1.811 -6.776 1.00 0.00 C ATOM 343 O LEU A 26 3.119 -2.737 -6.601 1.00 0.00 O ATOM 344 CB LEU A 26 3.178 0.546 -7.178 1.00 0.00 C ATOM 345 CG LEU A 26 2.148 0.011 -8.175 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.832 -0.286 -7.474 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.939 1.003 -9.309 1.00 0.00 C ATOM 0 H LEU A 26 5.395 0.753 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 26 2.921 -0.561 -5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.743 1.401 -6.660 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.037 0.916 -7.737 1.00 0.00 H new ATOM 0 HG LEU A 26 2.528 -0.919 -8.598 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.111 -0.666 -8.198 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.994 -1.034 -6.697 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.446 0.628 -7.023 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.203 0.606 -10.009 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.581 1.949 -8.903 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.883 1.166 -9.829 1.00 0.00 H new ATOM 359 N ILE A 27 5.007 -1.926 -7.521 1.00 0.00 N ATOM 360 CA ILE A 27 5.347 -3.176 -8.190 1.00 0.00 C ATOM 361 C ILE A 27 5.502 -4.313 -7.185 1.00 0.00 C ATOM 362 O ILE A 27 5.073 -5.439 -7.436 1.00 0.00 O ATOM 363 CB ILE A 27 6.647 -3.043 -9.003 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.487 -1.981 -10.093 1.00 0.00 C ATOM 365 CG2 ILE A 27 7.029 -4.383 -9.614 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.802 -1.430 -10.598 1.00 0.00 C ATOM 0 H ILE A 27 5.673 -1.169 -7.676 1.00 0.00 H new ATOM 0 HA ILE A 27 4.526 -3.405 -8.869 1.00 0.00 H new ATOM 0 HB ILE A 27 7.447 -2.730 -8.332 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.937 -2.411 -10.930 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.884 -1.161 -9.704 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.950 -4.273 -10.186 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.180 -5.115 -8.821 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.231 -4.723 -10.274 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.612 -0.683 -11.368 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.345 -0.970 -9.772 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.399 -2.240 -11.018 1.00 0.00 H new ATOM 378 N ILE A 28 6.117 -4.009 -6.047 1.00 0.00 N ATOM 379 CA ILE A 28 6.327 -5.004 -5.003 1.00 0.00 C ATOM 380 C ILE A 28 4.998 -5.519 -4.460 1.00 0.00 C ATOM 381 O ILE A 28 4.908 -6.649 -3.979 1.00 0.00 O ATOM 382 CB ILE A 28 7.158 -4.433 -3.839 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.526 -3.967 -4.340 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.316 -5.474 -2.741 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.293 -3.145 -3.328 1.00 0.00 C ATOM 0 H ILE A 28 6.479 -3.081 -5.825 1.00 0.00 H new ATOM 0 HA ILE A 28 6.875 -5.829 -5.459 1.00 0.00 H new ATOM 0 HB ILE A 28 6.632 -3.573 -3.424 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.120 -4.839 -4.613 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.390 -3.378 -5.247 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.906 -5.056 -1.925 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.333 -5.761 -2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.823 -6.352 -3.142 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.253 -2.849 -3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.719 -2.254 -3.073 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.461 -3.738 -2.429 1.00 0.00 H new ATOM 397 N HIS A 29 3.968 -4.684 -4.543 1.00 0.00 N ATOM 398 CA HIS A 29 2.642 -5.056 -4.062 1.00 0.00 C ATOM 399 C HIS A 29 1.782 -5.595 -5.201 1.00 0.00 C ATOM 400 O HIS A 29 0.812 -6.317 -4.971 1.00 0.00 O ATOM 401 CB HIS A 29 1.955 -3.853 -3.414 1.00 0.00 C ATOM 402 CG HIS A 29 0.475 -4.021 -3.256 1.00 0.00 C ATOM 403 ND1 HIS A 29 -0.101 -4.619 -2.155 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.548 -3.665 -4.068 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.414 -4.624 -2.297 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.711 -4.051 -3.449 1.00 0.00 N ATOM 0 H HIS A 29 4.025 -3.746 -4.939 1.00 0.00 H new ATOM 0 HA HIS A 29 2.761 -5.842 -3.316 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.399 -3.676 -2.434 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.149 -2.966 -4.017 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.407 -4.998 -1.356 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.465 -3.170 -5.024 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -2.124 -5.028 -1.591 1.00 0.00 H new ATOM 414 N MET A 30 2.144 -5.238 -6.429 1.00 0.00 N ATOM 415 CA MET A 30 1.406 -5.687 -7.604 1.00 0.00 C ATOM 416 C MET A 30 1.804 -7.109 -7.986 1.00 0.00 C ATOM 417 O MET A 30 0.948 -7.969 -8.194 1.00 0.00 O ATOM 418 CB MET A 30 1.654 -4.742 -8.781 1.00 0.00 C ATOM 419 CG MET A 30 0.825 -3.469 -8.723 1.00 0.00 C ATOM 420 SD MET A 30 -0.770 -3.641 -9.546 1.00 0.00 S ATOM 421 CE MET A 30 -1.836 -2.761 -8.406 1.00 0.00 C ATOM 0 H MET A 30 2.943 -4.639 -6.636 1.00 0.00 H new ATOM 0 HA MET A 30 0.344 -5.679 -7.359 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.711 -4.477 -8.807 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.434 -5.267 -9.711 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.664 -3.192 -7.681 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.383 -2.655 -9.187 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.842 -3.178 -8.453 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.448 -2.863 -7.393 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.867 -1.706 -8.678 1.00 0.00 H new ATOM 431 N ARG A 31 3.108 -7.349 -8.077 1.00 0.00 N ATOM 432 CA ARG A 31 3.619 -8.667 -8.436 1.00 0.00 C ATOM 433 C ARG A 31 2.748 -9.769 -7.840 1.00 0.00 C ATOM 434 O ARG A 31 2.546 -10.817 -8.454 1.00 0.00 O ATOM 435 CB ARG A 31 5.062 -8.826 -7.954 1.00 0.00 C ATOM 436 CG ARG A 31 5.225 -8.659 -6.452 1.00 0.00 C ATOM 437 CD ARG A 31 6.640 -8.993 -6.005 1.00 0.00 C ATOM 438 NE ARG A 31 7.626 -8.088 -6.590 1.00 0.00 N ATOM 439 CZ ARG A 31 8.925 -8.359 -6.652 1.00 0.00 C ATOM 440 NH1 ARG A 31 9.391 -9.502 -6.168 1.00 0.00 N ATOM 441 NH2 ARG A 31 9.760 -7.485 -7.200 1.00 0.00 N ATOM 0 H ARG A 31 3.830 -6.649 -7.907 1.00 0.00 H new ATOM 0 HA ARG A 31 3.594 -8.755 -9.522 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.426 -9.812 -8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.689 -8.093 -8.463 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.986 -7.633 -6.171 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.516 -9.305 -5.934 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.699 -8.940 -4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.877 -10.019 -6.287 1.00 0.00 H new ATOM 0 HE ARG A 31 7.300 -7.200 -6.971 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.752 -10.176 -5.747 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.389 -9.707 -6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.404 -6.605 -7.574 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.757 -7.693 -7.248 1.00 0.00 H new ATOM 455 N THR A 32 2.234 -9.524 -6.639 1.00 0.00 N ATOM 456 CA THR A 32 1.386 -10.496 -5.959 1.00 0.00 C ATOM 457 C THR A 32 -0.004 -10.544 -6.582 1.00 0.00 C ATOM 458 O THR A 32 -0.518 -11.618 -6.897 1.00 0.00 O ATOM 459 CB THR A 32 1.253 -10.172 -4.458 1.00 0.00 C ATOM 460 OG1 THR A 32 0.509 -8.961 -4.283 1.00 0.00 O ATOM 461 CG2 THR A 32 2.623 -10.030 -3.812 1.00 0.00 C ATOM 0 H THR A 32 2.390 -8.662 -6.117 1.00 0.00 H new ATOM 0 HA THR A 32 1.865 -11.468 -6.073 1.00 0.00 H new ATOM 0 HB THR A 32 0.725 -10.995 -3.976 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.994 -8.217 -4.697 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.504 -9.801 -2.753 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.176 -10.963 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.172 -9.224 -4.298 1.00 0.00 H new ATOM 469 N HIS A 33 -0.610 -9.373 -6.758 1.00 0.00 N ATOM 470 CA HIS A 33 -1.942 -9.282 -7.346 1.00 0.00 C ATOM 471 C HIS A 33 -1.992 -9.999 -8.691 1.00 0.00 C ATOM 472 O HIS A 33 -2.827 -10.877 -8.909 1.00 0.00 O ATOM 473 CB HIS A 33 -2.347 -7.818 -7.519 1.00 0.00 C ATOM 474 CG HIS A 33 -3.042 -7.243 -6.323 1.00 0.00 C ATOM 475 ND1 HIS A 33 -4.094 -7.871 -5.690 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.829 -6.092 -5.644 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.499 -7.130 -4.674 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.747 -6.045 -4.624 1.00 0.00 N ATOM 0 H HIS A 33 -0.200 -8.475 -6.502 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.645 -9.768 -6.669 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.457 -7.226 -7.731 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.002 -7.731 -8.386 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.077 -5.349 -5.864 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.307 -7.370 -3.999 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.834 -5.294 -3.939 1.00 0.00 H new