USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 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 100:sc= -0.444 USER MOD Set 1.2: A 16 CYS SG : rot -45:sc= -0.131 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.32 K(o=-5.8,f=-10) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.88! X(o=-5.8!,f=-6.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 30:sc= -0.357 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 21 THR OG1 : rot 180:sc= -0.119 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= -0.431 X(o=-0.43,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.734 X(o=-0.73,f=-1) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.005 4.959 -4.991 1.00 0.00 N ATOM 82 CA LYS A 9 5.049 5.059 -3.537 1.00 0.00 C ATOM 83 C LYS A 9 5.737 3.841 -2.929 1.00 0.00 C ATOM 84 O LYS A 9 5.632 2.723 -3.433 1.00 0.00 O ATOM 85 CB LYS A 9 3.633 5.194 -2.971 1.00 0.00 C ATOM 86 CG LYS A 9 3.084 6.608 -3.040 1.00 0.00 C ATOM 87 CD LYS A 9 2.520 6.922 -4.416 1.00 0.00 C ATOM 88 CE LYS A 9 1.172 6.253 -4.632 1.00 0.00 C ATOM 89 NZ LYS A 9 0.060 7.037 -4.025 1.00 0.00 N ATOM 0 HA LYS A 9 5.624 5.947 -3.276 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.967 4.527 -3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.633 4.863 -1.932 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.304 6.733 -2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.875 7.318 -2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.414 8.001 -4.529 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.220 6.588 -5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.992 6.135 -5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.190 5.253 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.842 6.548 -4.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.218 7.128 -3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.027 7.983 -4.456 1.00 0.00 H new ATOM 103 N PRO A 10 6.456 4.060 -1.818 1.00 0.00 N ATOM 104 CA PRO A 10 7.174 2.991 -1.116 1.00 0.00 C ATOM 105 C PRO A 10 6.228 2.013 -0.428 1.00 0.00 C ATOM 106 O PRO A 10 6.372 0.798 -0.561 1.00 0.00 O ATOM 107 CB PRO A 10 8.009 3.747 -0.080 1.00 0.00 C ATOM 108 CG PRO A 10 7.267 5.018 0.152 1.00 0.00 C ATOM 109 CD PRO A 10 6.625 5.367 -1.162 1.00 0.00 C ATOM 0 HA PRO A 10 7.766 2.381 -1.798 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.110 3.174 0.842 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.017 3.939 -0.448 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.516 4.895 0.933 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.941 5.809 0.480 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.669 5.872 -1.021 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.254 6.034 -1.752 1.00 0.00 H new ATOM 117 N TYR A 11 5.260 2.551 0.306 1.00 0.00 N ATOM 118 CA TYR A 11 4.291 1.725 1.017 1.00 0.00 C ATOM 119 C TYR A 11 3.295 1.096 0.047 1.00 0.00 C ATOM 120 O TYR A 11 2.722 1.779 -0.802 1.00 0.00 O ATOM 121 CB TYR A 11 3.547 2.559 2.060 1.00 0.00 C ATOM 122 CG TYR A 11 4.462 3.323 2.990 1.00 0.00 C ATOM 123 CD1 TYR A 11 4.952 4.575 2.642 1.00 0.00 C ATOM 124 CD2 TYR A 11 4.836 2.792 4.219 1.00 0.00 C ATOM 125 CE1 TYR A 11 5.789 5.276 3.488 1.00 0.00 C ATOM 126 CE2 TYR A 11 5.671 3.486 5.073 1.00 0.00 C ATOM 127 CZ TYR A 11 6.146 4.727 4.702 1.00 0.00 C ATOM 128 OH TYR A 11 6.978 5.423 5.549 1.00 0.00 O ATOM 0 H TYR A 11 5.126 3.555 0.424 1.00 0.00 H new ATOM 0 HA TYR A 11 4.834 0.925 1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.892 3.264 1.549 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.909 1.902 2.651 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.674 5.008 1.693 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.467 1.820 4.511 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.162 6.248 3.201 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.950 3.060 6.025 1.00 0.00 H new ATOM 0 HH TYR A 11 6.848 6.385 5.418 1.00 0.00 H new ATOM 138 N VAL A 12 3.094 -0.211 0.180 1.00 0.00 N ATOM 139 CA VAL A 12 2.166 -0.933 -0.683 1.00 0.00 C ATOM 140 C VAL A 12 1.451 -2.039 0.084 1.00 0.00 C ATOM 141 O VAL A 12 2.038 -3.076 0.394 1.00 0.00 O ATOM 142 CB VAL A 12 2.890 -1.549 -1.894 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.952 -2.461 -2.670 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.449 -0.456 -2.793 1.00 0.00 C ATOM 0 H VAL A 12 3.561 -0.792 0.877 1.00 0.00 H new ATOM 0 HA VAL A 12 1.433 -0.208 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 12 3.723 -2.150 -1.530 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.481 -2.887 -3.522 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.605 -3.264 -2.020 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.097 -1.886 -3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.957 -0.909 -3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.634 0.173 -3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.157 0.152 -2.229 1.00 0.00 H new ATOM 154 N CYS A 13 0.177 -1.812 0.388 1.00 0.00 N ATOM 155 CA CYS A 13 -0.621 -2.789 1.120 1.00 0.00 C ATOM 156 C CYS A 13 -0.286 -4.209 0.673 1.00 0.00 C ATOM 157 O CYS A 13 -0.114 -4.472 -0.518 1.00 0.00 O ATOM 158 CB CYS A 13 -2.112 -2.516 0.914 1.00 0.00 C ATOM 159 SG CYS A 13 -3.208 -3.710 1.746 1.00 0.00 S ATOM 0 H CYS A 13 -0.325 -0.960 0.139 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.384 -2.695 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.341 -1.514 1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.328 -2.524 -0.154 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.646 -3.196 2.857 1.00 0.00 H new ATOM 164 N SER A 14 -0.194 -5.120 1.636 1.00 0.00 N ATOM 165 CA SER A 14 0.123 -6.513 1.343 1.00 0.00 C ATOM 166 C SER A 14 -1.126 -7.384 1.424 1.00 0.00 C ATOM 167 O SER A 14 -1.055 -8.560 1.780 1.00 0.00 O ATOM 168 CB SER A 14 1.184 -7.032 2.316 1.00 0.00 C ATOM 169 OG SER A 14 2.345 -6.219 2.285 1.00 0.00 O ATOM 0 H SER A 14 -0.334 -4.919 2.626 1.00 0.00 H new ATOM 0 HA SER A 14 0.515 -6.564 0.327 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.777 -7.052 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.447 -8.058 2.059 1.00 0.00 H new ATOM 0 HG SER A 14 3.007 -6.570 2.916 1.00 0.00 H new ATOM 175 N ASP A 15 -2.271 -6.798 1.090 1.00 0.00 N ATOM 176 CA ASP A 15 -3.538 -7.519 1.124 1.00 0.00 C ATOM 177 C ASP A 15 -4.303 -7.334 -0.183 1.00 0.00 C ATOM 178 O ASP A 15 -4.997 -8.241 -0.642 1.00 0.00 O ATOM 179 CB ASP A 15 -4.390 -7.043 2.301 1.00 0.00 C ATOM 180 CG ASP A 15 -4.134 -7.843 3.562 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.140 -7.551 4.260 1.00 0.00 O ATOM 182 OD2 ASP A 15 -4.929 -8.761 3.853 1.00 0.00 O ATOM 0 H ASP A 15 -2.347 -5.825 0.793 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.321 -8.580 1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.182 -5.990 2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.445 -7.117 2.035 1.00 0.00 H new ATOM 187 N CYS A 16 -4.173 -6.152 -0.776 1.00 0.00 N ATOM 188 CA CYS A 16 -4.853 -5.846 -2.029 1.00 0.00 C ATOM 189 C CYS A 16 -3.868 -5.321 -3.069 1.00 0.00 C ATOM 190 O CYS A 16 -3.888 -5.739 -4.225 1.00 0.00 O ATOM 191 CB CYS A 16 -5.960 -4.816 -1.794 1.00 0.00 C ATOM 192 SG CYS A 16 -5.355 -3.180 -1.268 1.00 0.00 S ATOM 0 H CYS A 16 -3.603 -5.390 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.296 -6.767 -2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.535 -4.701 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.643 -5.200 -1.036 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.455 -3.327 -0.341 1.00 0.00 H new ATOM 197 N GLY A 17 -3.005 -4.400 -2.647 1.00 0.00 N ATOM 198 CA GLY A 17 -2.024 -3.833 -3.553 1.00 0.00 C ATOM 199 C GLY A 17 -2.097 -2.320 -3.615 1.00 0.00 C ATOM 200 O GLY A 17 -1.591 -1.704 -4.552 1.00 0.00 O ATOM 0 H GLY A 17 -2.969 -4.037 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.025 -4.133 -3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.177 -4.242 -4.552 1.00 0.00 H new ATOM 204 N LYS A 18 -2.732 -1.720 -2.614 1.00 0.00 N ATOM 205 CA LYS A 18 -2.871 -0.269 -2.556 1.00 0.00 C ATOM 206 C LYS A 18 -1.539 0.392 -2.217 1.00 0.00 C ATOM 207 O LYS A 18 -0.808 -0.075 -1.345 1.00 0.00 O ATOM 208 CB LYS A 18 -3.926 0.122 -1.518 1.00 0.00 C ATOM 209 CG LYS A 18 -4.383 1.566 -1.630 1.00 0.00 C ATOM 210 CD LYS A 18 -5.559 1.706 -2.582 1.00 0.00 C ATOM 211 CE LYS A 18 -5.095 1.958 -4.008 1.00 0.00 C ATOM 212 NZ LYS A 18 -6.202 2.452 -4.873 1.00 0.00 N ATOM 0 H LYS A 18 -3.159 -2.216 -1.831 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.190 0.080 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.790 -0.533 -1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.521 -0.046 -0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.665 1.937 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.556 2.184 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.164 0.800 -2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.197 2.527 -2.255 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.285 2.688 -4.003 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.691 1.036 -4.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.845 2.612 -5.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.964 1.745 -4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.571 3.345 -4.488 1.00 0.00 H new ATOM 226 N ALA A 19 -1.232 1.483 -2.912 1.00 0.00 N ATOM 227 CA ALA A 19 0.010 2.210 -2.681 1.00 0.00 C ATOM 228 C ALA A 19 -0.238 3.475 -1.866 1.00 0.00 C ATOM 229 O ALA A 19 -1.248 4.154 -2.047 1.00 0.00 O ATOM 230 CB ALA A 19 0.673 2.556 -4.007 1.00 0.00 C ATOM 0 H ALA A 19 -1.826 1.882 -3.639 1.00 0.00 H new ATOM 0 HA ALA A 19 0.678 1.566 -2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.600 3.099 -3.820 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.894 1.639 -4.554 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.001 3.178 -4.598 1.00 0.00 H new ATOM 236 N PHE A 20 0.691 3.785 -0.967 1.00 0.00 N ATOM 237 CA PHE A 20 0.572 4.968 -0.122 1.00 0.00 C ATOM 238 C PHE A 20 1.921 5.664 0.032 1.00 0.00 C ATOM 239 O PHE A 20 2.955 5.014 0.188 1.00 0.00 O ATOM 240 CB PHE A 20 0.024 4.584 1.254 1.00 0.00 C ATOM 241 CG PHE A 20 -1.405 4.124 1.223 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.443 5.041 1.243 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.711 2.773 1.175 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.760 4.621 1.214 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.025 2.347 1.146 1.00 0.00 C ATOM 246 CZ PHE A 20 -4.051 3.272 1.166 1.00 0.00 C ATOM 0 H PHE A 20 1.534 3.234 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.121 5.659 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.643 3.792 1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.107 5.442 1.921 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.221 6.097 1.282 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.913 2.045 1.160 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.560 5.347 1.229 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.250 1.291 1.108 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.079 2.941 1.144 1.00 0.00 H new ATOM 256 N THR A 21 1.903 6.993 -0.015 1.00 0.00 N ATOM 257 CA THR A 21 3.123 7.779 0.116 1.00 0.00 C ATOM 258 C THR A 21 3.594 7.824 1.565 1.00 0.00 C ATOM 259 O THR A 21 4.786 7.693 1.846 1.00 0.00 O ATOM 260 CB THR A 21 2.921 9.219 -0.391 1.00 0.00 C ATOM 261 OG1 THR A 21 2.365 9.200 -1.711 1.00 0.00 O ATOM 262 CG2 THR A 21 4.239 9.979 -0.402 1.00 0.00 C ATOM 0 H THR A 21 1.056 7.547 -0.143 1.00 0.00 H new ATOM 0 HA THR A 21 3.881 7.290 -0.495 1.00 0.00 H new ATOM 0 HB THR A 21 2.233 9.726 0.286 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.238 10.119 -2.026 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.071 10.993 -0.764 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.646 10.017 0.609 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.946 9.472 -1.059 1.00 0.00 H new ATOM 270 N PHE A 22 2.652 8.010 2.484 1.00 0.00 N ATOM 271 CA PHE A 22 2.971 8.074 3.905 1.00 0.00 C ATOM 272 C PHE A 22 2.655 6.749 4.593 1.00 0.00 C ATOM 273 O PHE A 22 1.734 6.034 4.196 1.00 0.00 O ATOM 274 CB PHE A 22 2.191 9.207 4.575 1.00 0.00 C ATOM 275 CG PHE A 22 2.608 10.575 4.114 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.675 11.226 4.710 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.931 11.209 3.084 1.00 0.00 C ATOM 278 CE1 PHE A 22 4.061 12.485 4.288 1.00 0.00 C ATOM 279 CE2 PHE A 22 2.313 12.467 2.657 1.00 0.00 C ATOM 280 CZ PHE A 22 3.378 13.106 3.261 1.00 0.00 C ATOM 0 H PHE A 22 1.661 8.119 2.269 1.00 0.00 H new ATOM 0 HA PHE A 22 4.039 8.270 4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.128 9.073 4.375 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.324 9.140 5.655 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.212 10.745 5.514 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.096 10.715 2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.895 12.982 4.761 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.779 12.950 1.852 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.676 14.090 2.931 1.00 0.00 H new ATOM 290 N LYS A 23 3.425 6.427 5.626 1.00 0.00 N ATOM 291 CA LYS A 23 3.229 5.189 6.371 1.00 0.00 C ATOM 292 C LYS A 23 1.842 5.148 7.004 1.00 0.00 C ATOM 293 O LYS A 23 1.068 4.221 6.766 1.00 0.00 O ATOM 294 CB LYS A 23 4.300 5.047 7.455 1.00 0.00 C ATOM 295 CG LYS A 23 4.028 3.918 8.435 1.00 0.00 C ATOM 296 CD LYS A 23 4.964 3.980 9.630 1.00 0.00 C ATOM 297 CE LYS A 23 6.234 3.180 9.385 1.00 0.00 C ATOM 298 NZ LYS A 23 6.048 1.735 9.691 1.00 0.00 N ATOM 0 H LYS A 23 4.192 7.007 5.967 1.00 0.00 H new ATOM 0 HA LYS A 23 3.315 4.357 5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.266 4.879 6.979 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.374 5.985 8.006 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.995 3.973 8.778 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.145 2.960 7.929 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.221 5.018 9.838 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.454 3.594 10.513 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.540 3.294 8.345 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.040 3.581 10.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.936 1.225 9.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.781 1.623 10.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.297 1.346 9.086 1.00 0.00 H new ATOM 312 N SER A 24 1.534 6.160 7.809 1.00 0.00 N ATOM 313 CA SER A 24 0.240 6.239 8.477 1.00 0.00 C ATOM 314 C SER A 24 -0.889 5.875 7.518 1.00 0.00 C ATOM 315 O SER A 24 -1.716 5.013 7.816 1.00 0.00 O ATOM 316 CB SER A 24 0.017 7.645 9.038 1.00 0.00 C ATOM 317 OG SER A 24 -1.324 7.816 9.465 1.00 0.00 O ATOM 0 H SER A 24 2.163 6.936 8.014 1.00 0.00 H new ATOM 0 HA SER A 24 0.238 5.524 9.300 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.694 7.818 9.875 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.257 8.387 8.276 1.00 0.00 H new ATOM 0 HG SER A 24 -1.441 8.722 9.821 1.00 0.00 H new ATOM 323 N GLN A 25 -0.917 6.539 6.368 1.00 0.00 N ATOM 324 CA GLN A 25 -1.946 6.287 5.365 1.00 0.00 C ATOM 325 C GLN A 25 -2.125 4.791 5.134 1.00 0.00 C ATOM 326 O GLN A 25 -3.249 4.297 5.034 1.00 0.00 O ATOM 327 CB GLN A 25 -1.586 6.979 4.049 1.00 0.00 C ATOM 328 CG GLN A 25 -1.774 8.487 4.083 1.00 0.00 C ATOM 329 CD GLN A 25 -2.127 9.062 2.726 1.00 0.00 C ATOM 330 OE1 GLN A 25 -2.872 10.037 2.626 1.00 0.00 O ATOM 331 NE2 GLN A 25 -1.592 8.459 1.670 1.00 0.00 N ATOM 0 H GLN A 25 -0.240 7.255 6.107 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.887 6.694 5.736 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.548 6.756 3.803 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.199 6.563 3.250 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.562 8.735 4.794 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.859 8.955 4.445 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.980 7.654 1.799 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.794 8.802 0.731 1.00 0.00 H new ATOM 340 N LEU A 26 -1.011 4.072 5.049 1.00 0.00 N ATOM 341 CA LEU A 26 -1.044 2.631 4.829 1.00 0.00 C ATOM 342 C LEU A 26 -1.590 1.905 6.055 1.00 0.00 C ATOM 343 O LEU A 26 -2.559 1.152 5.963 1.00 0.00 O ATOM 344 CB LEU A 26 0.356 2.113 4.497 1.00 0.00 C ATOM 345 CG LEU A 26 0.517 0.593 4.456 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.227 0.009 3.265 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.990 0.214 4.405 1.00 0.00 C ATOM 0 H LEU A 26 -0.073 4.464 5.129 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.707 2.433 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.650 2.516 3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.053 2.512 5.233 1.00 0.00 H new ATOM 0 HG LEU A 26 0.086 0.177 5.367 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.101 -1.074 3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.287 0.250 3.344 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.173 0.432 2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.086 -0.871 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.445 0.642 3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.496 0.599 5.290 1.00 0.00 H new ATOM 359 N ILE A 27 -0.962 2.140 7.203 1.00 0.00 N ATOM 360 CA ILE A 27 -1.386 1.511 8.448 1.00 0.00 C ATOM 361 C ILE A 27 -2.896 1.619 8.631 1.00 0.00 C ATOM 362 O ILE A 27 -3.546 0.680 9.091 1.00 0.00 O ATOM 363 CB ILE A 27 -0.686 2.143 9.665 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.833 2.019 9.528 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.163 1.485 10.951 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.600 2.962 10.429 1.00 0.00 C ATOM 0 H ILE A 27 -0.158 2.761 7.296 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.104 0.460 8.383 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.943 3.201 9.705 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.128 0.994 9.753 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.113 2.211 8.492 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.659 1.943 11.802 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.240 1.620 11.051 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.932 0.420 10.922 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.670 2.819 10.279 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.334 3.991 10.189 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.349 2.756 11.469 1.00 0.00 H new ATOM 378 N VAL A 28 -3.450 2.772 8.267 1.00 0.00 N ATOM 379 CA VAL A 28 -4.885 3.003 8.388 1.00 0.00 C ATOM 380 C VAL A 28 -5.657 2.236 7.320 1.00 0.00 C ATOM 381 O VAL A 28 -6.758 1.744 7.568 1.00 0.00 O ATOM 382 CB VAL A 28 -5.223 4.501 8.275 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.725 4.718 8.378 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.486 5.295 9.342 1.00 0.00 C ATOM 0 H VAL A 28 -2.927 3.560 7.886 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.182 2.645 9.374 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.895 4.858 7.299 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.945 5.782 8.296 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.226 4.181 7.573 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.081 4.347 9.339 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.737 6.352 9.247 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.781 4.939 10.329 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.411 5.164 9.215 1.00 0.00 H new ATOM 394 N HIS A 29 -5.072 2.139 6.130 1.00 0.00 N ATOM 395 CA HIS A 29 -5.705 1.431 5.023 1.00 0.00 C ATOM 396 C HIS A 29 -5.843 -0.056 5.337 1.00 0.00 C ATOM 397 O HIS A 29 -6.950 -0.593 5.365 1.00 0.00 O ATOM 398 CB HIS A 29 -4.895 1.620 3.740 1.00 0.00 C ATOM 399 CG HIS A 29 -5.217 0.616 2.675 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.170 0.831 1.702 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.706 -0.613 2.434 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.232 -0.223 0.908 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.353 -1.114 1.331 1.00 0.00 N ATOM 0 H HIS A 29 -4.161 2.541 5.908 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.702 1.848 4.880 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.076 2.622 3.350 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.833 1.557 3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.933 -1.108 3.003 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.889 -0.337 0.058 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.183 -2.026 0.907 1.00 0.00 H new ATOM 411 N GLN A 30 -4.712 -0.714 5.572 1.00 0.00 N ATOM 412 CA GLN A 30 -4.708 -2.139 5.882 1.00 0.00 C ATOM 413 C GLN A 30 -5.912 -2.512 6.742 1.00 0.00 C ATOM 414 O GLN A 30 -6.394 -3.643 6.695 1.00 0.00 O ATOM 415 CB GLN A 30 -3.414 -2.522 6.603 1.00 0.00 C ATOM 416 CG GLN A 30 -2.174 -2.397 5.732 1.00 0.00 C ATOM 417 CD GLN A 30 -0.975 -3.116 6.319 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.113 -4.165 6.949 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.211 -2.554 6.114 1.00 0.00 N ATOM 0 H GLN A 30 -3.788 -0.283 5.554 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.770 -2.690 4.943 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.296 -1.888 7.482 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.496 -3.549 6.959 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.387 -2.802 4.743 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.932 -1.342 5.600 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.279 -1.684 5.586 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.054 -2.992 6.485 1.00 0.00 H new ATOM 428 N GLY A 31 -6.393 -1.552 7.526 1.00 0.00 N ATOM 429 CA GLY A 31 -7.536 -1.800 8.386 1.00 0.00 C ATOM 430 C GLY A 31 -8.758 -2.249 7.609 1.00 0.00 C ATOM 431 O GLY A 31 -9.424 -3.212 7.990 1.00 0.00 O ATOM 0 H GLY A 31 -6.012 -0.607 7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.276 -2.562 9.121 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.774 -0.892 8.940 1.00 0.00 H new ATOM 435 N ILE A 32 -9.055 -1.549 6.520 1.00 0.00 N ATOM 436 CA ILE A 32 -10.206 -1.881 5.689 1.00 0.00 C ATOM 437 C ILE A 32 -10.317 -3.387 5.479 1.00 0.00 C ATOM 438 O ILE A 32 -11.394 -3.907 5.187 1.00 0.00 O ATOM 439 CB ILE A 32 -10.128 -1.187 4.316 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.013 -1.806 3.470 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.901 0.307 4.489 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.298 -1.784 1.985 1.00 0.00 C ATOM 0 H ILE A 32 -8.515 -0.748 6.192 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.090 -1.524 6.218 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.076 -1.333 3.798 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.083 -1.270 3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.858 -2.837 3.787 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.848 0.783 3.510 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.726 0.737 5.057 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.966 0.473 5.024 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.465 -2.239 1.448 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.210 -2.344 1.781 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.424 -0.753 1.654 1.00 0.00 H new ATOM 454 N HIS A 33 -9.195 -4.085 5.633 1.00 0.00 N ATOM 455 CA HIS A 33 -9.167 -5.533 5.463 1.00 0.00 C ATOM 456 C HIS A 33 -9.508 -6.240 6.771 1.00 0.00 C ATOM 457 O HIS A 33 -10.598 -6.792 6.925 1.00 0.00 O ATOM 458 CB HIS A 33 -7.791 -5.983 4.970 1.00 0.00 C ATOM 459 CG HIS A 33 -7.411 -5.404 3.642 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.296 -5.290 2.590 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.235 -4.904 3.197 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.680 -4.747 1.556 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.428 -4.503 1.899 1.00 0.00 N ATOM 0 H HIS A 33 -8.295 -3.671 5.875 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.917 -5.802 4.719 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.040 -5.701 5.708 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.777 -7.071 4.900 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.315 -4.834 3.759 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.124 -4.538 0.594 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.719 -4.084 1.297 1.00 0.00 H new