USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 130:sc= -1.95! USER MOD Set 1.2: A 16 CYS SG : rot -29:sc= -1.03 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.86! K(o=-15!,f=-16) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -7.82! C(o=-15!,f=-16!) USER MOD Single : A 9 LYS NZ :NH3+ -125:sc= 0.0506 (180deg=-0.144) USER MOD Single : A 11 TYR OH : rot 180:sc=-0.00539 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc=-0.000108 (180deg=-0.104) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.745) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0954 K(o=-0.095,f=-2.6!) USER MOD Single : A 30 GLN : amide:sc= -0.239 K(o=-0.24,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.746 5.266 -5.157 1.00 0.00 N ATOM 82 CA LYS A 9 4.819 5.346 -3.703 1.00 0.00 C ATOM 83 C LYS A 9 5.636 4.191 -3.135 1.00 0.00 C ATOM 84 O LYS A 9 5.596 3.066 -3.634 1.00 0.00 O ATOM 85 CB LYS A 9 3.412 5.335 -3.100 1.00 0.00 C ATOM 86 CG LYS A 9 2.525 6.460 -3.604 1.00 0.00 C ATOM 87 CD LYS A 9 1.870 6.103 -4.928 1.00 0.00 C ATOM 88 CE LYS A 9 0.528 6.800 -5.091 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.512 6.215 -4.201 1.00 0.00 N ATOM 0 HA LYS A 9 5.313 6.281 -3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.937 4.380 -3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.490 5.404 -2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.755 6.678 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.118 7.367 -3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.529 6.384 -5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.730 5.024 -4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.641 7.861 -4.869 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.203 6.724 -6.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.332 5.924 -4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.121 5.387 -3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.810 6.925 -3.502 1.00 0.00 H new ATOM 103 N PRO A 10 6.395 4.471 -2.065 1.00 0.00 N ATOM 104 CA PRO A 10 7.234 3.467 -1.404 1.00 0.00 C ATOM 105 C PRO A 10 6.411 2.417 -0.667 1.00 0.00 C ATOM 106 O PRO A 10 6.622 1.216 -0.837 1.00 0.00 O ATOM 107 CB PRO A 10 8.060 4.292 -0.413 1.00 0.00 C ATOM 108 CG PRO A 10 7.230 5.498 -0.140 1.00 0.00 C ATOM 109 CD PRO A 10 6.491 5.790 -1.417 1.00 0.00 C ATOM 0 HA PRO A 10 7.836 2.905 -2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.257 3.732 0.501 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.028 4.564 -0.835 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.535 5.316 0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.854 6.343 0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.506 6.215 -1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.030 6.505 -2.039 1.00 0.00 H new ATOM 117 N TYR A 11 5.471 2.877 0.152 1.00 0.00 N ATOM 118 CA TYR A 11 4.616 1.977 0.917 1.00 0.00 C ATOM 119 C TYR A 11 3.587 1.304 0.013 1.00 0.00 C ATOM 120 O TYR A 11 2.850 1.972 -0.713 1.00 0.00 O ATOM 121 CB TYR A 11 3.907 2.741 2.036 1.00 0.00 C ATOM 122 CG TYR A 11 4.835 3.601 2.864 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.111 4.913 2.496 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.435 3.103 4.014 1.00 0.00 C ATOM 125 CE1 TYR A 11 5.959 5.702 3.249 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.283 3.886 4.773 1.00 0.00 C ATOM 127 CZ TYR A 11 6.542 5.184 4.387 1.00 0.00 C ATOM 128 OH TYR A 11 7.386 5.967 5.140 1.00 0.00 O ATOM 0 H TYR A 11 5.282 3.868 0.303 1.00 0.00 H new ATOM 0 HA TYR A 11 5.246 1.205 1.357 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.133 3.372 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.406 2.028 2.690 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.655 5.322 1.607 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.235 2.087 4.320 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.164 6.719 2.948 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.741 3.483 5.664 1.00 0.00 H new ATOM 0 HH TYR A 11 7.711 5.453 5.908 1.00 0.00 H new ATOM 138 N VAL A 12 3.541 -0.023 0.065 1.00 0.00 N ATOM 139 CA VAL A 12 2.602 -0.788 -0.746 1.00 0.00 C ATOM 140 C VAL A 12 1.969 -1.916 0.062 1.00 0.00 C ATOM 141 O VAL A 12 2.664 -2.799 0.565 1.00 0.00 O ATOM 142 CB VAL A 12 3.289 -1.385 -1.989 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.309 -2.231 -2.787 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.879 -0.280 -2.852 1.00 0.00 C ATOM 0 H VAL A 12 4.144 -0.591 0.661 1.00 0.00 H new ATOM 0 HA VAL A 12 1.825 -0.095 -1.068 1.00 0.00 H new ATOM 0 HB VAL A 12 4.103 -2.031 -1.659 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.813 -2.644 -3.661 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.939 -3.045 -2.163 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.472 -1.611 -3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.361 -0.719 -3.726 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.085 0.393 -3.175 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.615 0.279 -2.274 1.00 0.00 H new ATOM 154 N CYS A 13 0.646 -1.880 0.182 1.00 0.00 N ATOM 155 CA CYS A 13 -0.082 -2.899 0.929 1.00 0.00 C ATOM 156 C CYS A 13 0.176 -4.287 0.349 1.00 0.00 C ATOM 157 O CYS A 13 0.585 -4.423 -0.804 1.00 0.00 O ATOM 158 CB CYS A 13 -1.582 -2.598 0.912 1.00 0.00 C ATOM 159 SG CYS A 13 -2.631 -4.024 1.343 1.00 0.00 S ATOM 0 H CYS A 13 0.056 -1.156 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 13 0.274 -2.883 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.787 -1.786 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.859 -2.243 -0.081 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.484 -3.674 2.260 1.00 0.00 H new ATOM 164 N SER A 14 -0.065 -5.314 1.158 1.00 0.00 N ATOM 165 CA SER A 14 0.144 -6.691 0.727 1.00 0.00 C ATOM 166 C SER A 14 -1.185 -7.369 0.409 1.00 0.00 C ATOM 167 O SER A 14 -1.279 -8.170 -0.521 1.00 0.00 O ATOM 168 CB SER A 14 0.885 -7.479 1.810 1.00 0.00 C ATOM 169 OG SER A 14 2.141 -6.890 2.100 1.00 0.00 O ATOM 0 H SER A 14 -0.405 -5.218 2.115 1.00 0.00 H new ATOM 0 HA SER A 14 0.749 -6.674 -0.179 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.280 -7.516 2.716 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.030 -8.508 1.481 1.00 0.00 H new ATOM 0 HG SER A 14 2.594 -7.411 2.796 1.00 0.00 H new ATOM 175 N ASP A 15 -2.210 -7.041 1.188 1.00 0.00 N ATOM 176 CA ASP A 15 -3.535 -7.617 0.990 1.00 0.00 C ATOM 177 C ASP A 15 -4.026 -7.373 -0.434 1.00 0.00 C ATOM 178 O ASP A 15 -4.133 -8.303 -1.233 1.00 0.00 O ATOM 179 CB ASP A 15 -4.527 -7.025 1.993 1.00 0.00 C ATOM 180 CG ASP A 15 -4.473 -7.720 3.339 1.00 0.00 C ATOM 181 OD1 ASP A 15 -4.925 -8.881 3.425 1.00 0.00 O ATOM 182 OD2 ASP A 15 -3.981 -7.103 4.306 1.00 0.00 O ATOM 0 H ASP A 15 -2.149 -6.380 1.962 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.465 -8.693 1.152 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.315 -5.964 2.126 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.536 -7.100 1.589 1.00 0.00 H new ATOM 187 N CYS A 16 -4.325 -6.116 -0.744 1.00 0.00 N ATOM 188 CA CYS A 16 -4.807 -5.749 -2.070 1.00 0.00 C ATOM 189 C CYS A 16 -3.666 -5.223 -2.937 1.00 0.00 C ATOM 190 O CYS A 16 -3.568 -5.551 -4.119 1.00 0.00 O ATOM 191 CB CYS A 16 -5.908 -4.692 -1.962 1.00 0.00 C ATOM 192 SG CYS A 16 -5.363 -3.125 -1.208 1.00 0.00 S ATOM 0 H CYS A 16 -4.242 -5.334 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.216 -6.643 -2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.299 -4.487 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.731 -5.099 -1.374 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.391 -3.358 -0.377 1.00 0.00 H new ATOM 197 N GLY A 17 -2.804 -4.406 -2.339 1.00 0.00 N ATOM 198 CA GLY A 17 -1.681 -3.848 -3.071 1.00 0.00 C ATOM 199 C GLY A 17 -1.779 -2.343 -3.223 1.00 0.00 C ATOM 200 O GLY A 17 -1.134 -1.756 -4.093 1.00 0.00 O ATOM 0 H GLY A 17 -2.863 -4.121 -1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.754 -4.098 -2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.630 -4.307 -4.058 1.00 0.00 H new ATOM 204 N LYS A 18 -2.588 -1.715 -2.377 1.00 0.00 N ATOM 205 CA LYS A 18 -2.769 -0.269 -2.420 1.00 0.00 C ATOM 206 C LYS A 18 -1.480 0.452 -2.041 1.00 0.00 C ATOM 207 O LYS A 18 -0.873 0.159 -1.011 1.00 0.00 O ATOM 208 CB LYS A 18 -3.898 0.153 -1.477 1.00 0.00 C ATOM 209 CG LYS A 18 -4.539 1.478 -1.851 1.00 0.00 C ATOM 210 CD LYS A 18 -5.995 1.534 -1.422 1.00 0.00 C ATOM 211 CE LYS A 18 -6.917 1.001 -2.509 1.00 0.00 C ATOM 212 NZ LYS A 18 -7.046 1.957 -3.644 1.00 0.00 N ATOM 0 H LYS A 18 -3.130 -2.186 -1.652 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.033 0.009 -3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.664 -0.623 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.506 0.222 -0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.989 2.294 -1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.470 1.625 -2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.130 0.951 -0.511 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.266 2.563 -1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.533 0.050 -2.877 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.902 0.804 -2.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.849 1.678 -4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.206 2.916 -3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.173 1.945 -4.209 1.00 0.00 H new ATOM 226 N ALA A 19 -1.067 1.398 -2.879 1.00 0.00 N ATOM 227 CA ALA A 19 0.148 2.163 -2.629 1.00 0.00 C ATOM 228 C ALA A 19 -0.164 3.467 -1.903 1.00 0.00 C ATOM 229 O ALA A 19 -1.169 4.120 -2.183 1.00 0.00 O ATOM 230 CB ALA A 19 0.871 2.446 -3.938 1.00 0.00 C ATOM 0 H ALA A 19 -1.557 1.653 -3.737 1.00 0.00 H new ATOM 0 HA ALA A 19 0.798 1.567 -1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.777 3.018 -3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.136 1.504 -4.418 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.219 3.019 -4.597 1.00 0.00 H new ATOM 236 N PHE A 20 0.703 3.840 -0.967 1.00 0.00 N ATOM 237 CA PHE A 20 0.518 5.065 -0.199 1.00 0.00 C ATOM 238 C PHE A 20 1.829 5.839 -0.086 1.00 0.00 C ATOM 239 O PHE A 20 2.896 5.253 0.103 1.00 0.00 O ATOM 240 CB PHE A 20 -0.017 4.741 1.197 1.00 0.00 C ATOM 241 CG PHE A 20 -1.389 4.129 1.186 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.516 4.926 1.068 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.551 2.758 1.294 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.780 4.366 1.057 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.812 2.192 1.283 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.928 2.998 1.165 1.00 0.00 C ATOM 0 H PHE A 20 1.540 3.311 -0.723 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.207 5.687 -0.723 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.673 4.058 1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.040 5.655 1.790 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.406 5.997 0.984 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.682 2.124 1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.651 4.998 0.964 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.925 1.121 1.367 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.914 2.558 1.157 1.00 0.00 H new ATOM 256 N THR A 21 1.741 7.160 -0.204 1.00 0.00 N ATOM 257 CA THR A 21 2.919 8.015 -0.117 1.00 0.00 C ATOM 258 C THR A 21 3.477 8.040 1.301 1.00 0.00 C ATOM 259 O THR A 21 4.689 7.969 1.503 1.00 0.00 O ATOM 260 CB THR A 21 2.600 9.456 -0.557 1.00 0.00 C ATOM 261 OG1 THR A 21 2.092 9.459 -1.896 1.00 0.00 O ATOM 262 CG2 THR A 21 3.840 10.333 -0.478 1.00 0.00 C ATOM 0 H THR A 21 0.866 7.661 -0.360 1.00 0.00 H new ATOM 0 HA THR A 21 3.666 7.594 -0.790 1.00 0.00 H new ATOM 0 HB THR A 21 1.845 9.859 0.118 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.890 10.379 -2.167 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.590 11.346 -0.794 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.207 10.353 0.548 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.613 9.930 -1.132 1.00 0.00 H new ATOM 270 N PHE A 22 2.585 8.141 2.281 1.00 0.00 N ATOM 271 CA PHE A 22 2.989 8.176 3.682 1.00 0.00 C ATOM 272 C PHE A 22 2.769 6.819 4.345 1.00 0.00 C ATOM 273 O PHE A 22 1.960 6.013 3.884 1.00 0.00 O ATOM 274 CB PHE A 22 2.208 9.256 4.433 1.00 0.00 C ATOM 275 CG PHE A 22 2.312 10.616 3.805 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.355 11.468 4.133 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.366 11.044 2.888 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.453 12.720 3.557 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.459 12.296 2.308 1.00 0.00 C ATOM 280 CZ PHE A 22 2.504 13.135 2.644 1.00 0.00 C ATOM 0 H PHE A 22 1.578 8.200 2.131 1.00 0.00 H new ATOM 0 HA PHE A 22 4.052 8.412 3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.158 8.966 4.482 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.572 9.309 5.459 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.100 11.149 4.847 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.546 10.392 2.623 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.271 13.374 3.821 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.716 12.617 1.593 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.578 14.114 2.193 1.00 0.00 H new ATOM 290 N LYS A 23 3.496 6.573 5.430 1.00 0.00 N ATOM 291 CA LYS A 23 3.381 5.316 6.159 1.00 0.00 C ATOM 292 C LYS A 23 2.070 5.254 6.935 1.00 0.00 C ATOM 293 O LYS A 23 1.340 4.265 6.863 1.00 0.00 O ATOM 294 CB LYS A 23 4.562 5.149 7.118 1.00 0.00 C ATOM 295 CG LYS A 23 4.542 3.839 7.886 1.00 0.00 C ATOM 296 CD LYS A 23 5.864 3.586 8.592 1.00 0.00 C ATOM 297 CE LYS A 23 5.975 4.396 9.874 1.00 0.00 C ATOM 298 NZ LYS A 23 6.589 5.732 9.634 1.00 0.00 N ATOM 0 H LYS A 23 4.171 7.228 5.824 1.00 0.00 H new ATOM 0 HA LYS A 23 3.392 4.503 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.491 5.214 6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.563 5.976 7.828 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.735 3.858 8.619 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.331 3.018 7.201 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.958 2.525 8.822 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.688 3.842 7.926 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.984 4.525 10.309 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.574 3.846 10.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.432 5.840 10.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.863 5.813 8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.901 6.477 9.866 1.00 0.00 H new ATOM 312 N SER A 24 1.776 6.317 7.677 1.00 0.00 N ATOM 313 CA SER A 24 0.553 6.382 8.469 1.00 0.00 C ATOM 314 C SER A 24 -0.671 6.111 7.600 1.00 0.00 C ATOM 315 O SER A 24 -1.704 5.656 8.091 1.00 0.00 O ATOM 316 CB SER A 24 0.425 7.753 9.136 1.00 0.00 C ATOM 317 OG SER A 24 0.249 8.776 8.171 1.00 0.00 O ATOM 0 H SER A 24 2.368 7.145 7.746 1.00 0.00 H new ATOM 0 HA SER A 24 0.607 5.614 9.240 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.420 7.749 9.824 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.317 7.957 9.728 1.00 0.00 H new ATOM 0 HG SER A 24 0.168 9.642 8.623 1.00 0.00 H new ATOM 323 N GLN A 25 -0.546 6.393 6.308 1.00 0.00 N ATOM 324 CA GLN A 25 -1.643 6.179 5.370 1.00 0.00 C ATOM 325 C GLN A 25 -1.890 4.691 5.151 1.00 0.00 C ATOM 326 O GLN A 25 -3.036 4.240 5.108 1.00 0.00 O ATOM 327 CB GLN A 25 -1.339 6.860 4.034 1.00 0.00 C ATOM 328 CG GLN A 25 -1.595 8.359 4.043 1.00 0.00 C ATOM 329 CD GLN A 25 -3.054 8.703 3.819 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.936 8.205 4.518 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.316 9.560 2.839 1.00 0.00 N ATOM 0 H GLN A 25 0.303 6.770 5.886 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.544 6.619 5.797 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.296 6.679 3.773 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.947 6.401 3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.270 8.773 4.997 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.991 8.832 3.268 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.554 9.949 2.284 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.280 9.829 2.641 1.00 0.00 H new ATOM 340 N LEU A 26 -0.809 3.931 5.013 1.00 0.00 N ATOM 341 CA LEU A 26 -0.909 2.491 4.798 1.00 0.00 C ATOM 342 C LEU A 26 -1.485 1.795 6.027 1.00 0.00 C ATOM 343 O LEU A 26 -2.444 1.030 5.926 1.00 0.00 O ATOM 344 CB LEU A 26 0.467 1.909 4.466 1.00 0.00 C ATOM 345 CG LEU A 26 0.563 0.383 4.446 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.350 -0.195 3.376 1.00 0.00 C ATOM 347 CD2 LEU A 26 2.001 -0.058 4.218 1.00 0.00 C ATOM 0 H LEU A 26 0.146 4.287 5.046 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.582 2.320 3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.772 2.285 3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.185 2.289 5.193 1.00 0.00 H new ATOM 0 HG LEU A 26 0.238 0.005 5.415 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.268 -1.282 3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.381 0.092 3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.056 0.190 2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.050 -1.147 4.207 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.354 0.331 3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.631 0.325 5.021 1.00 0.00 H new ATOM 359 N ILE A 27 -0.896 2.068 7.186 1.00 0.00 N ATOM 360 CA ILE A 27 -1.353 1.471 8.435 1.00 0.00 C ATOM 361 C ILE A 27 -2.872 1.541 8.554 1.00 0.00 C ATOM 362 O ILE A 27 -3.533 0.532 8.796 1.00 0.00 O ATOM 363 CB ILE A 27 -0.721 2.165 9.655 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.805 2.081 9.584 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.231 1.538 10.944 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.507 2.978 10.580 1.00 0.00 C ATOM 0 H ILE A 27 -0.101 2.699 7.286 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.040 0.427 8.419 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.009 3.216 9.646 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.112 1.050 9.757 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.129 2.346 8.578 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.775 2.039 11.798 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.314 1.645 10.997 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.969 0.480 10.962 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.586 2.867 10.473 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.229 4.015 10.394 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.212 2.699 11.592 1.00 0.00 H new ATOM 378 N VAL A 28 -3.419 2.740 8.379 1.00 0.00 N ATOM 379 CA VAL A 28 -4.860 2.942 8.464 1.00 0.00 C ATOM 380 C VAL A 28 -5.593 2.127 7.404 1.00 0.00 C ATOM 381 O VAL A 28 -6.602 1.482 7.689 1.00 0.00 O ATOM 382 CB VAL A 28 -5.229 4.429 8.299 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.740 4.603 8.260 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.618 5.256 9.419 1.00 0.00 C ATOM 0 H VAL A 28 -2.886 3.586 8.178 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.169 2.606 9.454 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.822 4.784 7.352 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.982 5.659 8.143 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.149 4.042 7.420 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.173 4.232 9.189 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.889 6.304 9.287 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.994 4.902 10.379 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.533 5.156 9.395 1.00 0.00 H new ATOM 394 N HIS A 29 -5.077 2.161 6.179 1.00 0.00 N ATOM 395 CA HIS A 29 -5.682 1.424 5.075 1.00 0.00 C ATOM 396 C HIS A 29 -5.831 -0.054 5.425 1.00 0.00 C ATOM 397 O HIS A 29 -6.895 -0.642 5.233 1.00 0.00 O ATOM 398 CB HIS A 29 -4.839 1.578 3.809 1.00 0.00 C ATOM 399 CG HIS A 29 -5.031 0.467 2.823 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.073 0.433 1.920 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.305 -0.654 2.599 1.00 0.00 C ATOM 402 CE1 HIS A 29 -5.980 -0.661 1.186 1.00 0.00 C ATOM 403 NE2 HIS A 29 -4.916 -1.338 1.578 1.00 0.00 N ATOM 0 H HIS A 29 -4.243 2.690 5.926 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.674 1.838 4.895 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.087 2.525 3.330 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.786 1.628 4.087 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.411 -0.954 3.126 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.659 -0.953 0.398 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.600 -2.225 1.186 1.00 0.00 H new ATOM 411 N GLN A 30 -4.757 -0.646 5.937 1.00 0.00 N ATOM 412 CA GLN A 30 -4.769 -2.055 6.312 1.00 0.00 C ATOM 413 C GLN A 30 -6.009 -2.390 7.134 1.00 0.00 C ATOM 414 O GLN A 30 -6.536 -3.499 7.058 1.00 0.00 O ATOM 415 CB GLN A 30 -3.508 -2.405 7.104 1.00 0.00 C ATOM 416 CG GLN A 30 -2.231 -2.321 6.284 1.00 0.00 C ATOM 417 CD GLN A 30 -1.126 -3.202 6.832 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.388 -4.236 7.447 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.119 -2.796 6.612 1.00 0.00 N ATOM 0 H GLN A 30 -3.869 -0.173 6.102 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.791 -2.647 5.397 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.427 -1.732 7.957 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.608 -3.415 7.503 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.445 -2.611 5.255 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.887 -1.287 6.259 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.290 -1.932 6.097 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.904 -3.348 6.958 1.00 0.00 H new ATOM 428 N GLY A 31 -6.470 -1.423 7.921 1.00 0.00 N ATOM 429 CA GLY A 31 -7.645 -1.634 8.747 1.00 0.00 C ATOM 430 C GLY A 31 -8.834 -2.128 7.947 1.00 0.00 C ATOM 431 O GLY A 31 -9.659 -2.888 8.455 1.00 0.00 O ATOM 0 H GLY A 31 -6.051 -0.497 8.002 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.411 -2.357 9.529 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.908 -0.701 9.245 1.00 0.00 H new ATOM 435 N ILE A 32 -8.924 -1.694 6.694 1.00 0.00 N ATOM 436 CA ILE A 32 -10.021 -2.097 5.824 1.00 0.00 C ATOM 437 C ILE A 32 -10.018 -3.605 5.596 1.00 0.00 C ATOM 438 O ILE A 32 -11.047 -4.196 5.268 1.00 0.00 O ATOM 439 CB ILE A 32 -9.950 -1.383 4.461 1.00 0.00 C ATOM 440 CG1 ILE A 32 -8.785 -1.930 3.634 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.808 0.119 4.657 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.177 -3.071 2.720 1.00 0.00 C ATOM 0 H ILE A 32 -8.250 -1.063 6.259 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.944 -1.810 6.328 1.00 0.00 H new ATOM 0 HB ILE A 32 -10.876 -1.573 3.919 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.365 -1.123 3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -7.999 -2.269 4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.759 0.610 3.685 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.667 0.496 5.211 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.896 0.328 5.215 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.302 -3.409 2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.570 -3.895 3.315 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.942 -2.731 2.021 1.00 0.00 H new ATOM 454 N HIS A 33 -8.853 -4.221 5.773 1.00 0.00 N ATOM 455 CA HIS A 33 -8.716 -5.662 5.589 1.00 0.00 C ATOM 456 C HIS A 33 -9.032 -6.408 6.882 1.00 0.00 C ATOM 457 O HIS A 33 -8.508 -7.495 7.128 1.00 0.00 O ATOM 458 CB HIS A 33 -7.301 -6.004 5.121 1.00 0.00 C ATOM 459 CG HIS A 33 -7.011 -5.566 3.719 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.688 -6.055 2.622 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.111 -4.676 3.238 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.216 -5.487 1.527 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.259 -4.646 1.873 1.00 0.00 N ATOM 0 H HIS A 33 -7.992 -3.746 6.043 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.429 -5.976 4.827 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.582 -5.538 5.794 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.154 -7.082 5.194 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.408 -4.098 3.819 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.555 -5.678 0.520 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.717 -4.068 1.231 1.00 0.00 H new