USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 141:sc= 0.148 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.181 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.939 K(o=-4.8,f=-9.4!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.16! C(o=-4.8!,f=-5.2!) 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 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00413) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= -0.0128 (180deg=-0.165) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00188 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.49! K(o=-2.5!,f=-0.22) USER MOD Single : A 30 GLN : amide:sc= -0.0529 X(o=-0.053,f=-0.053) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.254 -10.263 3.017 1.00 0.00 N ATOM 103 CA LYS A 11 -10.938 -8.979 2.916 1.00 0.00 C ATOM 104 C LYS A 11 -10.601 -8.285 1.600 1.00 0.00 C ATOM 105 O LYS A 11 -9.503 -8.423 1.061 1.00 0.00 O ATOM 106 CB LYS A 11 -10.553 -8.079 4.092 1.00 0.00 C ATOM 107 CG LYS A 11 -11.319 -8.384 5.367 1.00 0.00 C ATOM 108 CD LYS A 11 -10.700 -9.545 6.126 1.00 0.00 C ATOM 109 CE LYS A 11 -11.687 -10.159 7.107 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.997 -10.799 8.262 1.00 0.00 N ATOM 0 HA LYS A 11 -12.012 -9.165 2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.485 -8.185 4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.725 -7.039 3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.335 -7.499 6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.355 -8.619 5.123 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.366 -10.306 5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.817 -9.200 6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.365 -9.387 7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.297 -10.901 6.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.704 -11.205 8.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.369 -11.553 7.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.435 -10.086 8.769 1.00 0.00 H new ATOM 124 N PRO A 12 -11.567 -7.520 1.069 1.00 0.00 N ATOM 125 CA PRO A 12 -11.395 -6.788 -0.189 1.00 0.00 C ATOM 126 C PRO A 12 -10.414 -5.629 -0.056 1.00 0.00 C ATOM 127 O PRO A 12 -10.045 -4.998 -1.047 1.00 0.00 O ATOM 128 CB PRO A 12 -12.802 -6.266 -0.491 1.00 0.00 C ATOM 129 CG PRO A 12 -13.469 -6.184 0.839 1.00 0.00 C ATOM 130 CD PRO A 12 -12.900 -7.310 1.657 1.00 0.00 C ATOM 0 HA PRO A 12 -10.982 -7.420 -0.975 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.767 -5.291 -0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.338 -6.937 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.277 -5.221 1.313 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.550 -6.281 0.740 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.836 -7.047 2.713 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.515 -8.207 1.588 1.00 0.00 H new ATOM 138 N TYR A 13 -9.994 -5.354 1.174 1.00 0.00 N ATOM 139 CA TYR A 13 -9.056 -4.268 1.436 1.00 0.00 C ATOM 140 C TYR A 13 -7.820 -4.781 2.169 1.00 0.00 C ATOM 141 O TYR A 13 -7.883 -5.123 3.349 1.00 0.00 O ATOM 142 CB TYR A 13 -9.732 -3.171 2.260 1.00 0.00 C ATOM 143 CG TYR A 13 -11.158 -2.892 1.842 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.459 -2.508 0.541 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.204 -3.012 2.749 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.761 -2.251 0.156 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.509 -2.759 2.372 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.782 -2.378 1.074 1.00 0.00 C ATOM 149 OH TYR A 13 -15.080 -2.124 0.694 1.00 0.00 O ATOM 0 H TYR A 13 -10.288 -5.868 2.005 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.742 -3.853 0.478 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.720 -3.458 3.311 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.151 -2.253 2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.662 -2.409 -0.181 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.993 -3.308 3.766 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.978 -1.952 -0.859 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.311 -2.859 3.089 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.677 -2.261 1.459 1.00 0.00 H new ATOM 159 N GLU A 14 -6.697 -4.831 1.459 1.00 0.00 N ATOM 160 CA GLU A 14 -5.446 -5.302 2.041 1.00 0.00 C ATOM 161 C GLU A 14 -4.280 -4.414 1.617 1.00 0.00 C ATOM 162 O GLU A 14 -4.196 -3.989 0.464 1.00 0.00 O ATOM 163 CB GLU A 14 -5.177 -6.750 1.624 1.00 0.00 C ATOM 164 CG GLU A 14 -4.027 -7.397 2.377 1.00 0.00 C ATOM 165 CD GLU A 14 -3.558 -8.686 1.731 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.379 -9.348 1.064 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.369 -9.031 1.894 1.00 0.00 O ATOM 0 H GLU A 14 -6.628 -4.551 0.481 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.540 -5.255 3.126 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.081 -7.339 1.782 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.962 -6.778 0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.193 -6.697 2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.338 -7.601 3.402 1.00 0.00 H new ATOM 174 N CYS A 15 -3.383 -4.138 2.557 1.00 0.00 N ATOM 175 CA CYS A 15 -2.221 -3.299 2.283 1.00 0.00 C ATOM 176 C CYS A 15 -1.268 -3.991 1.313 1.00 0.00 C ATOM 177 O CYS A 15 -0.800 -5.101 1.569 1.00 0.00 O ATOM 178 CB CYS A 15 -1.489 -2.966 3.585 1.00 0.00 C ATOM 179 SG CYS A 15 -0.087 -1.821 3.376 1.00 0.00 S ATOM 0 H CYS A 15 -3.438 -4.483 3.515 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.571 -2.374 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.199 -2.530 4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.125 -3.891 4.032 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.052 -0.991 4.376 1.00 0.00 H new ATOM 184 N LYS A 16 -0.984 -3.327 0.198 1.00 0.00 N ATOM 185 CA LYS A 16 -0.085 -3.875 -0.812 1.00 0.00 C ATOM 186 C LYS A 16 1.353 -3.437 -0.555 1.00 0.00 C ATOM 187 O LYS A 16 2.134 -3.264 -1.490 1.00 0.00 O ATOM 188 CB LYS A 16 -0.524 -3.431 -2.209 1.00 0.00 C ATOM 189 CG LYS A 16 -0.179 -4.429 -3.301 1.00 0.00 C ATOM 190 CD LYS A 16 -0.854 -4.074 -4.615 1.00 0.00 C ATOM 191 CE LYS A 16 -0.236 -2.834 -5.242 1.00 0.00 C ATOM 192 NZ LYS A 16 1.078 -3.130 -5.878 1.00 0.00 N ATOM 0 H LYS A 16 -1.363 -2.408 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.130 -4.962 -0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.601 -3.266 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.055 -2.475 -2.441 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.902 -4.456 -3.442 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.486 -5.428 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.771 -4.913 -5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.917 -3.906 -4.445 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.917 -2.427 -5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.105 -2.068 -4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.451 -2.267 -6.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.747 -3.463 -5.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.955 -3.867 -6.601 1.00 0.00 H new ATOM 206 N GLU A 17 1.695 -3.260 0.717 1.00 0.00 N ATOM 207 CA GLU A 17 3.040 -2.843 1.095 1.00 0.00 C ATOM 208 C GLU A 17 3.639 -3.801 2.121 1.00 0.00 C ATOM 209 O GLU A 17 4.832 -4.106 2.080 1.00 0.00 O ATOM 210 CB GLU A 17 3.017 -1.422 1.661 1.00 0.00 C ATOM 211 CG GLU A 17 2.116 -0.473 0.888 1.00 0.00 C ATOM 212 CD GLU A 17 2.844 0.238 -0.236 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.709 -0.395 -0.877 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.549 1.428 -0.474 1.00 0.00 O ATOM 0 H GLU A 17 1.060 -3.399 1.503 1.00 0.00 H new ATOM 0 HA GLU A 17 3.663 -2.860 0.201 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.686 -1.459 2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.032 -1.025 1.664 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.276 -1.031 0.475 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.702 0.267 1.573 1.00 0.00 H new ATOM 221 N CYS A 18 2.804 -4.271 3.041 1.00 0.00 N ATOM 222 CA CYS A 18 3.249 -5.193 4.078 1.00 0.00 C ATOM 223 C CYS A 18 2.409 -6.467 4.071 1.00 0.00 C ATOM 224 O CYS A 18 2.935 -7.572 4.201 1.00 0.00 O ATOM 225 CB CYS A 18 3.169 -4.525 5.452 1.00 0.00 C ATOM 226 SG CYS A 18 1.471 -4.161 6.004 1.00 0.00 S ATOM 0 H CYS A 18 1.815 -4.028 3.089 1.00 0.00 H new ATOM 0 HA CYS A 18 4.285 -5.461 3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.648 -5.172 6.187 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.738 -3.596 5.426 1.00 0.00 H new ATOM 0 HG CYS A 18 0.848 -3.493 5.079 1.00 0.00 H new ATOM 231 N GLY A 19 1.098 -6.305 3.916 1.00 0.00 N ATOM 232 CA GLY A 19 0.206 -7.449 3.894 1.00 0.00 C ATOM 233 C GLY A 19 -0.727 -7.480 5.088 1.00 0.00 C ATOM 234 O GLY A 19 -0.642 -8.375 5.929 1.00 0.00 O ATOM 0 H GLY A 19 0.638 -5.401 3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.383 -7.429 2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.796 -8.365 3.874 1.00 0.00 H new ATOM 238 N LYS A 20 -1.620 -6.499 5.165 1.00 0.00 N ATOM 239 CA LYS A 20 -2.573 -6.416 6.266 1.00 0.00 C ATOM 240 C LYS A 20 -3.970 -6.084 5.751 1.00 0.00 C ATOM 241 O LYS A 20 -4.173 -5.066 5.090 1.00 0.00 O ATOM 242 CB LYS A 20 -2.126 -5.358 7.277 1.00 0.00 C ATOM 243 CG LYS A 20 -2.634 -5.609 8.686 1.00 0.00 C ATOM 244 CD LYS A 20 -1.777 -4.902 9.722 1.00 0.00 C ATOM 245 CE LYS A 20 -1.905 -5.555 11.090 1.00 0.00 C ATOM 246 NZ LYS A 20 -1.216 -6.874 11.141 1.00 0.00 N ATOM 0 H LYS A 20 -1.704 -5.750 4.478 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.607 -7.388 6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.037 -5.321 7.294 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.473 -4.380 6.944 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.665 -5.264 8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.639 -6.680 8.886 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.734 -4.919 9.406 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.073 -3.855 9.788 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.483 -4.895 11.848 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.960 -5.686 11.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.088 -7.161 12.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.791 -7.585 10.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.287 -6.798 10.680 1.00 0.00 H new ATOM 260 N ALA A 21 -4.931 -6.949 6.059 1.00 0.00 N ATOM 261 CA ALA A 21 -6.309 -6.745 5.631 1.00 0.00 C ATOM 262 C ALA A 21 -7.153 -6.161 6.758 1.00 0.00 C ATOM 263 O ALA A 21 -7.042 -6.577 7.911 1.00 0.00 O ATOM 264 CB ALA A 21 -6.909 -8.056 5.144 1.00 0.00 C ATOM 0 H ALA A 21 -4.780 -7.798 6.604 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.306 -6.031 4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.939 -7.889 4.827 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.327 -8.432 4.303 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.892 -8.787 5.953 1.00 0.00 H new ATOM 270 N PHE A 22 -7.997 -5.192 6.418 1.00 0.00 N ATOM 271 CA PHE A 22 -8.860 -4.549 7.402 1.00 0.00 C ATOM 272 C PHE A 22 -10.324 -4.636 6.982 1.00 0.00 C ATOM 273 O PHE A 22 -10.670 -4.349 5.836 1.00 0.00 O ATOM 274 CB PHE A 22 -8.456 -3.084 7.585 1.00 0.00 C ATOM 275 CG PHE A 22 -7.065 -2.908 8.122 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.973 -2.915 7.270 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.850 -2.736 9.480 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.691 -2.753 7.762 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.571 -2.573 9.977 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.490 -2.582 9.117 1.00 0.00 C ATOM 0 H PHE A 22 -8.102 -4.835 5.468 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.741 -5.073 8.350 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.534 -2.572 6.626 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.162 -2.603 8.262 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.125 -3.049 6.209 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.691 -2.729 10.157 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.848 -2.760 7.087 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.417 -2.439 11.037 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.490 -2.456 9.504 1.00 0.00 H new ATOM 290 N SER A 23 -11.179 -5.036 7.918 1.00 0.00 N ATOM 291 CA SER A 23 -12.605 -5.166 7.645 1.00 0.00 C ATOM 292 C SER A 23 -13.114 -3.977 6.835 1.00 0.00 C ATOM 293 O SER A 23 -13.792 -4.147 5.822 1.00 0.00 O ATOM 294 CB SER A 23 -13.389 -5.278 8.954 1.00 0.00 C ATOM 295 OG SER A 23 -13.069 -4.214 9.833 1.00 0.00 O ATOM 0 H SER A 23 -10.909 -5.276 8.872 1.00 0.00 H new ATOM 0 HA SER A 23 -12.756 -6.074 7.060 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.458 -5.270 8.743 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.166 -6.231 9.435 1.00 0.00 H new ATOM 0 HG SER A 23 -13.584 -4.308 10.661 1.00 0.00 H new ATOM 301 N GLN A 24 -12.782 -2.773 7.291 1.00 0.00 N ATOM 302 CA GLN A 24 -13.205 -1.555 6.609 1.00 0.00 C ATOM 303 C GLN A 24 -12.067 -0.972 5.779 1.00 0.00 C ATOM 304 O GLN A 24 -10.939 -0.842 6.256 1.00 0.00 O ATOM 305 CB GLN A 24 -13.693 -0.521 7.625 1.00 0.00 C ATOM 306 CG GLN A 24 -15.058 -0.843 8.213 1.00 0.00 C ATOM 307 CD GLN A 24 -15.742 0.375 8.801 1.00 0.00 C ATOM 308 OE1 GLN A 24 -15.143 1.127 9.571 1.00 0.00 O ATOM 309 NE2 GLN A 24 -17.004 0.578 8.441 1.00 0.00 N ATOM 0 H GLN A 24 -12.222 -2.615 8.129 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.025 -1.810 5.938 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.966 -0.448 8.434 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.735 0.457 7.145 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.692 -1.272 7.437 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.946 -1.601 8.988 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.462 -0.070 7.800 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.515 1.382 8.805 1.00 0.00 H new ATOM 318 N THR A 25 -12.369 -0.622 4.533 1.00 0.00 N ATOM 319 CA THR A 25 -11.371 -0.054 3.635 1.00 0.00 C ATOM 320 C THR A 25 -10.740 1.198 4.236 1.00 0.00 C ATOM 321 O THR A 25 -9.541 1.435 4.086 1.00 0.00 O ATOM 322 CB THR A 25 -11.983 0.300 2.267 1.00 0.00 C ATOM 323 OG1 THR A 25 -10.997 0.923 1.436 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.176 1.230 2.431 1.00 0.00 C ATOM 0 H THR A 25 -13.297 -0.722 4.122 1.00 0.00 H new ATOM 0 HA THR A 25 -10.602 -0.814 3.495 1.00 0.00 H new ATOM 0 HB THR A 25 -12.324 -0.622 1.797 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.393 1.144 0.567 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.591 1.466 1.451 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.937 0.742 3.040 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.856 2.150 2.920 1.00 0.00 H new ATOM 332 N THR A 26 -11.555 1.997 4.917 1.00 0.00 N ATOM 333 CA THR A 26 -11.077 3.225 5.540 1.00 0.00 C ATOM 334 C THR A 26 -9.921 2.943 6.493 1.00 0.00 C ATOM 335 O THR A 26 -8.987 3.739 6.604 1.00 0.00 O ATOM 336 CB THR A 26 -12.202 3.937 6.314 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.676 5.075 7.006 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.859 2.992 7.307 1.00 0.00 C ATOM 0 H THR A 26 -12.550 1.816 5.051 1.00 0.00 H new ATOM 0 HA THR A 26 -10.732 3.874 4.735 1.00 0.00 H new ATOM 0 HB THR A 26 -12.955 4.264 5.597 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.398 5.523 7.494 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.650 3.518 7.841 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.285 2.142 6.774 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.114 2.637 8.019 1.00 0.00 H new ATOM 346 N HIS A 27 -9.988 1.806 7.179 1.00 0.00 N ATOM 347 CA HIS A 27 -8.945 1.420 8.122 1.00 0.00 C ATOM 348 C HIS A 27 -7.600 1.275 7.415 1.00 0.00 C ATOM 349 O HIS A 27 -6.561 1.667 7.949 1.00 0.00 O ATOM 350 CB HIS A 27 -9.314 0.107 8.814 1.00 0.00 C ATOM 351 CG HIS A 27 -10.272 0.279 9.953 1.00 0.00 C ATOM 352 ND1 HIS A 27 -10.039 -0.225 11.214 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.469 0.907 10.015 1.00 0.00 C ATOM 354 CE1 HIS A 27 -11.052 0.082 12.003 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.934 0.770 11.300 1.00 0.00 N ATOM 0 H HIS A 27 -10.753 1.137 7.099 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.859 2.206 8.872 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.752 -0.570 8.081 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.405 -0.368 9.183 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.966 1.420 9.205 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.144 -0.184 13.046 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.816 1.139 11.654 1.00 0.00 H new ATOM 363 N LEU A 28 -7.627 0.709 6.214 1.00 0.00 N ATOM 364 CA LEU A 28 -6.410 0.512 5.434 1.00 0.00 C ATOM 365 C LEU A 28 -5.844 1.847 4.960 1.00 0.00 C ATOM 366 O LEU A 28 -4.630 2.009 4.837 1.00 0.00 O ATOM 367 CB LEU A 28 -6.691 -0.391 4.232 1.00 0.00 C ATOM 368 CG LEU A 28 -5.652 -0.361 3.111 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.302 -0.841 3.622 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.111 -1.210 1.935 1.00 0.00 C ATOM 0 H LEU A 28 -8.478 0.378 5.759 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.671 0.033 6.076 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.782 -1.417 4.588 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.657 -0.112 3.812 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.544 0.668 2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.575 -0.813 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.968 -0.192 4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.395 -1.863 3.991 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.359 -1.177 1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.248 -2.241 2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.055 -0.822 1.552 1.00 0.00 H new ATOM 382 N ILE A 29 -6.732 2.800 4.696 1.00 0.00 N ATOM 383 CA ILE A 29 -6.321 4.121 4.239 1.00 0.00 C ATOM 384 C ILE A 29 -5.366 4.774 5.232 1.00 0.00 C ATOM 385 O ILE A 29 -4.327 5.311 4.848 1.00 0.00 O ATOM 386 CB ILE A 29 -7.534 5.046 4.027 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.552 4.383 3.097 1.00 0.00 C ATOM 388 CG2 ILE A 29 -7.086 6.386 3.462 1.00 0.00 C ATOM 389 CD1 ILE A 29 -8.092 4.298 1.659 1.00 0.00 C ATOM 0 H ILE A 29 -7.741 2.681 4.791 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.810 3.980 3.286 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.011 5.222 4.991 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.764 3.378 3.462 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.487 4.941 3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.954 7.029 3.318 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.394 6.861 4.158 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.588 6.229 2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.864 3.817 1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.907 5.302 1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.173 3.714 1.605 1.00 0.00 H new ATOM 401 N GLN A 30 -5.724 4.722 6.511 1.00 0.00 N ATOM 402 CA GLN A 30 -4.897 5.307 7.560 1.00 0.00 C ATOM 403 C GLN A 30 -3.619 4.499 7.761 1.00 0.00 C ATOM 404 O GLN A 30 -2.538 5.062 7.939 1.00 0.00 O ATOM 405 CB GLN A 30 -5.679 5.381 8.873 1.00 0.00 C ATOM 406 CG GLN A 30 -6.958 6.197 8.774 1.00 0.00 C ATOM 407 CD GLN A 30 -6.696 7.659 8.474 1.00 0.00 C ATOM 408 OE1 GLN A 30 -6.856 8.111 7.340 1.00 0.00 O ATOM 409 NE2 GLN A 30 -6.292 8.409 9.493 1.00 0.00 N ATOM 0 H GLN A 30 -6.581 4.281 6.846 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.622 6.315 7.251 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.927 4.370 9.196 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.040 5.814 9.643 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.592 5.778 7.993 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.510 6.116 9.710 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.173 7.993 10.417 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.101 9.401 9.352 1.00 0.00 H new ATOM 418 N HIS A 31 -3.750 3.177 7.730 1.00 0.00 N ATOM 419 CA HIS A 31 -2.605 2.291 7.908 1.00 0.00 C ATOM 420 C HIS A 31 -1.532 2.573 6.860 1.00 0.00 C ATOM 421 O HIS A 31 -0.345 2.643 7.178 1.00 0.00 O ATOM 422 CB HIS A 31 -3.045 0.830 7.823 1.00 0.00 C ATOM 423 CG HIS A 31 -1.910 -0.128 7.630 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.886 -0.275 8.541 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.643 -0.992 6.623 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.036 -1.186 8.101 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.473 -1.637 6.939 1.00 0.00 N ATOM 0 H HIS A 31 -4.637 2.696 7.583 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.183 2.478 8.895 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.580 0.567 8.735 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.748 0.718 6.997 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.239 -1.145 5.736 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.863 -1.507 8.606 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.016 -2.349 6.369 1.00 0.00 H new ATOM 435 N GLN A 32 -1.959 2.732 5.611 1.00 0.00 N ATOM 436 CA GLN A 32 -1.034 3.004 4.517 1.00 0.00 C ATOM 437 C GLN A 32 -0.018 4.069 4.916 1.00 0.00 C ATOM 438 O GLN A 32 1.115 4.072 4.434 1.00 0.00 O ATOM 439 CB GLN A 32 -1.801 3.454 3.273 1.00 0.00 C ATOM 440 CG GLN A 32 -2.509 2.319 2.551 1.00 0.00 C ATOM 441 CD GLN A 32 -2.623 2.558 1.058 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.868 3.681 0.615 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.447 1.501 0.274 1.00 0.00 N ATOM 0 H GLN A 32 -2.939 2.677 5.332 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.497 2.083 4.290 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.537 4.205 3.562 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.108 3.936 2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.968 1.389 2.726 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.506 2.192 2.972 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.246 0.589 0.685 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.513 1.601 -0.739 1.00 0.00 H new ATOM 452 N ARG A 33 -0.431 4.973 5.798 1.00 0.00 N ATOM 453 CA ARG A 33 0.443 6.045 6.260 1.00 0.00 C ATOM 454 C ARG A 33 1.765 5.484 6.776 1.00 0.00 C ATOM 455 O ARG A 33 2.828 6.061 6.546 1.00 0.00 O ATOM 456 CB ARG A 33 -0.245 6.854 7.362 1.00 0.00 C ATOM 457 CG ARG A 33 -1.380 7.729 6.856 1.00 0.00 C ATOM 458 CD ARG A 33 -0.863 9.055 6.318 1.00 0.00 C ATOM 459 NE ARG A 33 -0.802 10.080 7.356 1.00 0.00 N ATOM 460 CZ ARG A 33 -1.864 10.747 7.794 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.063 10.499 7.286 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.727 11.666 8.741 1.00 0.00 N ATOM 0 H ARG A 33 -1.365 4.985 6.207 1.00 0.00 H new ATOM 0 HA ARG A 33 0.651 6.700 5.414 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.634 6.169 8.115 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.496 7.483 7.855 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.924 7.204 6.071 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.087 7.914 7.665 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.130 8.911 5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.510 9.396 5.510 1.00 0.00 H new ATOM 0 HE ARG A 33 0.106 10.296 7.767 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.172 9.794 6.557 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.877 11.013 7.624 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.806 11.861 9.133 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.543 12.178 9.077 1.00 0.00 H new ATOM 476 N VAL A 34 1.691 4.356 7.476 1.00 0.00 N ATOM 477 CA VAL A 34 2.881 3.717 8.024 1.00 0.00 C ATOM 478 C VAL A 34 3.889 3.397 6.926 1.00 0.00 C ATOM 479 O VAL A 34 5.054 3.111 7.202 1.00 0.00 O ATOM 480 CB VAL A 34 2.526 2.419 8.773 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.460 2.684 9.826 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.066 1.348 7.795 1.00 0.00 C ATOM 0 H VAL A 34 0.819 3.866 7.677 1.00 0.00 H new ATOM 0 HA VAL A 34 3.325 4.424 8.725 1.00 0.00 H new ATOM 0 HB VAL A 34 3.421 2.056 9.279 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.222 1.755 10.345 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.831 3.416 10.544 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.562 3.071 9.345 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.819 0.438 8.342 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.184 1.699 7.259 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.864 1.138 7.083 1.00 0.00 H new ATOM 492 N HIS A 35 3.432 3.448 5.678 1.00 0.00 N ATOM 493 CA HIS A 35 4.295 3.165 4.537 1.00 0.00 C ATOM 494 C HIS A 35 4.398 4.380 3.619 1.00 0.00 C ATOM 495 O HIS A 35 5.382 4.546 2.899 1.00 0.00 O ATOM 496 CB HIS A 35 3.763 1.964 3.754 1.00 0.00 C ATOM 497 CG HIS A 35 3.474 0.771 4.612 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.461 0.016 5.210 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.299 0.203 4.973 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.906 -0.964 5.899 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.595 -0.873 5.772 1.00 0.00 N ATOM 0 H HIS A 35 2.470 3.682 5.432 1.00 0.00 H new ATOM 0 HA HIS A 35 5.290 2.931 4.915 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.851 2.256 3.232 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.491 1.686 2.992 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.312 0.535 4.686 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.435 -1.713 6.470 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.913 -1.500 6.198 1.00 0.00 H new