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 140:sc= -1.14! USER MOD Set 1.2: A 16 CYS SG : rot -24:sc= -0.532 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.79! C(o=-7.4!,f=-8.9!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.95! C(o=-7.4!,f=-8.9!) USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= -2.82! (180deg=-2.89!) USER MOD Single : A 11 TYR OH : rot 30:sc= -0.261 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0262 (180deg=-0.226) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.185 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 :FLIP amide:sc= -0.0104 F(o=-0.61,f=-0.01) USER MOD Single : A 30 GLN : amide:sc= -0.425 K(o=-0.42,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.438 4.644 -5.205 1.00 0.00 N ATOM 82 CA LYS A 9 5.345 4.752 -3.754 1.00 0.00 C ATOM 83 C LYS A 9 6.012 3.560 -3.075 1.00 0.00 C ATOM 84 O LYS A 9 5.906 2.419 -3.525 1.00 0.00 O ATOM 85 CB LYS A 9 3.880 4.844 -3.321 1.00 0.00 C ATOM 86 CG LYS A 9 3.312 6.251 -3.392 1.00 0.00 C ATOM 87 CD LYS A 9 1.793 6.238 -3.428 1.00 0.00 C ATOM 88 CE LYS A 9 1.270 6.200 -4.855 1.00 0.00 C ATOM 89 NZ LYS A 9 1.104 4.805 -5.348 1.00 0.00 N ATOM 0 HA LYS A 9 5.866 5.660 -3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.281 4.187 -3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.788 4.475 -2.299 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.651 6.825 -2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.694 6.754 -4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.422 5.371 -2.880 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.408 7.123 -2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.313 6.719 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.958 6.737 -5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.606 4.816 -6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.039 4.366 -5.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.551 4.257 -4.659 1.00 0.00 H new ATOM 103 N PRO A 10 6.716 3.828 -1.965 1.00 0.00 N ATOM 104 CA PRO A 10 7.413 2.790 -1.200 1.00 0.00 C ATOM 105 C PRO A 10 6.448 1.854 -0.480 1.00 0.00 C ATOM 106 O PRO A 10 6.547 0.633 -0.598 1.00 0.00 O ATOM 107 CB PRO A 10 8.238 3.588 -0.188 1.00 0.00 C ATOM 108 CG PRO A 10 7.504 4.875 -0.032 1.00 0.00 C ATOM 109 CD PRO A 10 6.886 5.165 -1.371 1.00 0.00 C ATOM 0 HA PRO A 10 8.011 2.143 -1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.318 3.060 0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.254 3.753 -0.547 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.740 4.797 0.742 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.180 5.676 0.267 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.933 5.684 -1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.530 5.797 -1.982 1.00 0.00 H new ATOM 117 N TYR A 11 5.514 2.435 0.266 1.00 0.00 N ATOM 118 CA TYR A 11 4.532 1.653 1.007 1.00 0.00 C ATOM 119 C TYR A 11 3.538 0.987 0.059 1.00 0.00 C ATOM 120 O TYR A 11 3.060 1.606 -0.892 1.00 0.00 O ATOM 121 CB TYR A 11 3.786 2.543 2.003 1.00 0.00 C ATOM 122 CG TYR A 11 4.701 3.354 2.892 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.176 4.595 2.487 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.090 2.880 4.139 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.012 5.339 3.296 1.00 0.00 C ATOM 126 CE2 TYR A 11 5.925 3.618 4.956 1.00 0.00 C ATOM 127 CZ TYR A 11 6.384 4.847 4.529 1.00 0.00 C ATOM 128 OH TYR A 11 7.215 5.586 5.339 1.00 0.00 O ATOM 0 H TYR A 11 5.417 3.445 0.373 1.00 0.00 H new ATOM 0 HA TYR A 11 5.063 0.874 1.554 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.132 3.221 1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.146 1.919 2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.886 4.985 1.522 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.733 1.918 4.476 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.373 6.302 2.964 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.217 3.235 5.923 1.00 0.00 H new ATOM 0 HH TYR A 11 7.074 6.541 5.168 1.00 0.00 H new ATOM 138 N VAL A 12 3.232 -0.278 0.327 1.00 0.00 N ATOM 139 CA VAL A 12 2.294 -1.029 -0.500 1.00 0.00 C ATOM 140 C VAL A 12 1.581 -2.103 0.315 1.00 0.00 C ATOM 141 O VAL A 12 2.219 -2.971 0.910 1.00 0.00 O ATOM 142 CB VAL A 12 3.005 -1.693 -1.694 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.018 -2.504 -2.519 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.695 -0.644 -2.553 1.00 0.00 C ATOM 0 H VAL A 12 3.620 -0.805 1.110 1.00 0.00 H new ATOM 0 HA VAL A 12 1.561 -0.315 -0.875 1.00 0.00 H new ATOM 0 HB VAL A 12 3.766 -2.373 -1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.538 -2.966 -3.358 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.574 -3.280 -1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.233 -1.848 -2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.192 -1.131 -3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.955 0.062 -2.930 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.433 -0.111 -1.954 1.00 0.00 H new ATOM 154 N CYS A 13 0.254 -2.038 0.336 1.00 0.00 N ATOM 155 CA CYS A 13 -0.547 -3.004 1.077 1.00 0.00 C ATOM 156 C CYS A 13 -0.430 -4.395 0.460 1.00 0.00 C ATOM 157 O CYS A 13 -0.064 -4.539 -0.707 1.00 0.00 O ATOM 158 CB CYS A 13 -2.013 -2.568 1.105 1.00 0.00 C ATOM 159 SG CYS A 13 -3.172 -3.885 1.596 1.00 0.00 S ATOM 0 H CYS A 13 -0.289 -1.326 -0.152 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.168 -3.046 2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.119 -1.730 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.291 -2.204 0.116 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.088 -3.389 2.375 1.00 0.00 H new ATOM 164 N SER A 14 -0.745 -5.416 1.251 1.00 0.00 N ATOM 165 CA SER A 14 -0.672 -6.795 0.784 1.00 0.00 C ATOM 166 C SER A 14 -2.066 -7.347 0.501 1.00 0.00 C ATOM 167 O SER A 14 -2.260 -8.124 -0.435 1.00 0.00 O ATOM 168 CB SER A 14 0.035 -7.670 1.821 1.00 0.00 C ATOM 169 OG SER A 14 1.380 -7.263 2.001 1.00 0.00 O ATOM 0 H SER A 14 -1.053 -5.314 2.218 1.00 0.00 H new ATOM 0 HA SER A 14 -0.100 -6.809 -0.143 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.496 -7.613 2.771 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.007 -8.712 1.502 1.00 0.00 H new ATOM 0 HG SER A 14 1.809 -7.837 2.670 1.00 0.00 H new ATOM 175 N ASP A 15 -3.033 -6.940 1.316 1.00 0.00 N ATOM 176 CA ASP A 15 -4.410 -7.392 1.154 1.00 0.00 C ATOM 177 C ASP A 15 -4.913 -7.105 -0.257 1.00 0.00 C ATOM 178 O ASP A 15 -5.151 -8.023 -1.042 1.00 0.00 O ATOM 179 CB ASP A 15 -5.317 -6.712 2.181 1.00 0.00 C ATOM 180 CG ASP A 15 -4.839 -6.923 3.604 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.793 -6.347 3.971 1.00 0.00 O ATOM 182 OD2 ASP A 15 -5.512 -7.663 4.351 1.00 0.00 O ATOM 0 H ASP A 15 -2.889 -6.298 2.095 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.435 -8.469 1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.362 -5.643 1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.331 -7.100 2.080 1.00 0.00 H new ATOM 187 N CYS A 16 -5.075 -5.824 -0.573 1.00 0.00 N ATOM 188 CA CYS A 16 -5.552 -5.415 -1.889 1.00 0.00 C ATOM 189 C CYS A 16 -4.387 -5.011 -2.788 1.00 0.00 C ATOM 190 O CYS A 16 -4.360 -5.341 -3.973 1.00 0.00 O ATOM 191 CB CYS A 16 -6.537 -4.251 -1.758 1.00 0.00 C ATOM 192 SG CYS A 16 -5.852 -2.789 -0.913 1.00 0.00 S ATOM 0 H CYS A 16 -4.883 -5.051 0.065 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.062 -6.264 -2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.872 -3.959 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.417 -4.593 -1.213 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.872 -3.154 -0.140 1.00 0.00 H new ATOM 197 N GLY A 17 -3.425 -4.294 -2.215 1.00 0.00 N ATOM 198 CA GLY A 17 -2.271 -3.856 -2.979 1.00 0.00 C ATOM 199 C GLY A 17 -2.255 -2.356 -3.198 1.00 0.00 C ATOM 200 O GLY A 17 -1.704 -1.871 -4.185 1.00 0.00 O ATOM 0 H GLY A 17 -3.424 -4.009 -1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.361 -4.154 -2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.266 -4.361 -3.945 1.00 0.00 H new ATOM 204 N LYS A 18 -2.863 -1.619 -2.275 1.00 0.00 N ATOM 205 CA LYS A 18 -2.918 -0.165 -2.370 1.00 0.00 C ATOM 206 C LYS A 18 -1.603 0.460 -1.915 1.00 0.00 C ATOM 207 O LYS A 18 -1.151 0.229 -0.795 1.00 0.00 O ATOM 208 CB LYS A 18 -4.073 0.379 -1.526 1.00 0.00 C ATOM 209 CG LYS A 18 -4.498 1.786 -1.911 1.00 0.00 C ATOM 210 CD LYS A 18 -5.874 2.123 -1.361 1.00 0.00 C ATOM 211 CE LYS A 18 -6.974 1.724 -2.332 1.00 0.00 C ATOM 212 NZ LYS A 18 -7.003 2.607 -3.531 1.00 0.00 N ATOM 0 H LYS A 18 -3.325 -2.005 -1.452 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.084 0.100 -3.414 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.929 -0.289 -1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.780 0.372 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.769 2.503 -1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.506 1.880 -2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.023 1.611 -0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.935 3.193 -1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.824 0.691 -2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.938 1.767 -1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.928 2.526 -3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.847 3.593 -3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.254 2.319 -4.192 1.00 0.00 H new ATOM 226 N ALA A 19 -0.996 1.253 -2.792 1.00 0.00 N ATOM 227 CA ALA A 19 0.265 1.914 -2.478 1.00 0.00 C ATOM 228 C ALA A 19 0.026 3.269 -1.820 1.00 0.00 C ATOM 229 O ALA A 19 -0.987 3.922 -2.072 1.00 0.00 O ATOM 230 CB ALA A 19 1.103 2.077 -3.738 1.00 0.00 C ATOM 0 H ALA A 19 -1.357 1.453 -3.725 1.00 0.00 H new ATOM 0 HA ALA A 19 0.809 1.288 -1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.042 2.572 -3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.312 1.096 -4.165 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.556 2.680 -4.463 1.00 0.00 H new ATOM 236 N PHE A 20 0.964 3.685 -0.976 1.00 0.00 N ATOM 237 CA PHE A 20 0.854 4.962 -0.281 1.00 0.00 C ATOM 238 C PHE A 20 2.224 5.616 -0.125 1.00 0.00 C ATOM 239 O PHE A 20 3.231 4.936 0.073 1.00 0.00 O ATOM 240 CB PHE A 20 0.211 4.764 1.094 1.00 0.00 C ATOM 241 CG PHE A 20 -1.201 4.257 1.028 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.263 5.138 0.910 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.465 2.898 1.085 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.564 4.674 0.848 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.764 2.428 1.023 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.814 3.317 0.906 1.00 0.00 C ATOM 0 H PHE A 20 1.809 3.157 -0.757 1.00 0.00 H new ATOM 0 HA PHE A 20 0.223 5.620 -0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.814 4.062 1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.223 5.712 1.632 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.073 6.200 0.866 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.648 2.198 1.179 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.383 5.371 0.754 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.957 1.366 1.066 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.829 2.952 0.860 1.00 0.00 H new ATOM 256 N THR A 21 2.254 6.942 -0.216 1.00 0.00 N ATOM 257 CA THR A 21 3.499 7.689 -0.087 1.00 0.00 C ATOM 258 C THR A 21 3.949 7.760 1.368 1.00 0.00 C ATOM 259 O THR A 21 5.137 7.638 1.667 1.00 0.00 O ATOM 260 CB THR A 21 3.355 9.120 -0.638 1.00 0.00 C ATOM 261 OG1 THR A 21 2.924 9.078 -2.003 1.00 0.00 O ATOM 262 CG2 THR A 21 4.673 9.873 -0.540 1.00 0.00 C ATOM 0 H THR A 21 1.430 7.521 -0.379 1.00 0.00 H new ATOM 0 HA THR A 21 4.249 7.156 -0.671 1.00 0.00 H new ATOM 0 HB THR A 21 2.611 9.644 -0.038 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.833 9.992 -2.346 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.546 10.881 -0.935 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.984 9.929 0.503 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.435 9.350 -1.118 1.00 0.00 H new ATOM 270 N PHE A 22 2.993 7.957 2.270 1.00 0.00 N ATOM 271 CA PHE A 22 3.293 8.045 3.694 1.00 0.00 C ATOM 272 C PHE A 22 2.980 6.727 4.397 1.00 0.00 C ATOM 273 O PHE A 22 2.184 5.924 3.911 1.00 0.00 O ATOM 274 CB PHE A 22 2.493 9.180 4.336 1.00 0.00 C ATOM 275 CG PHE A 22 2.785 10.529 3.743 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.387 10.832 2.450 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.456 11.493 4.477 1.00 0.00 C ATOM 278 CE1 PHE A 22 2.655 12.072 1.902 1.00 0.00 C ATOM 279 CE2 PHE A 22 3.726 12.735 3.933 1.00 0.00 C ATOM 280 CZ PHE A 22 3.324 13.025 2.644 1.00 0.00 C ATOM 0 H PHE A 22 2.004 8.059 2.040 1.00 0.00 H new ATOM 0 HA PHE A 22 4.357 8.252 3.804 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.429 8.968 4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.709 9.207 5.404 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.862 10.091 1.865 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.772 11.272 5.486 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.341 12.296 0.893 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.251 13.478 4.516 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.532 13.995 2.217 1.00 0.00 H new ATOM 290 N LYS A 23 3.614 6.511 5.545 1.00 0.00 N ATOM 291 CA LYS A 23 3.405 5.292 6.317 1.00 0.00 C ATOM 292 C LYS A 23 2.037 5.303 6.992 1.00 0.00 C ATOM 293 O LYS A 23 1.225 4.401 6.786 1.00 0.00 O ATOM 294 CB LYS A 23 4.504 5.137 7.371 1.00 0.00 C ATOM 295 CG LYS A 23 4.394 3.856 8.181 1.00 0.00 C ATOM 296 CD LYS A 23 5.573 3.690 9.125 1.00 0.00 C ATOM 297 CE LYS A 23 5.826 2.225 9.447 1.00 0.00 C ATOM 298 NZ LYS A 23 6.843 2.062 10.523 1.00 0.00 N ATOM 0 H LYS A 23 4.277 7.165 5.961 1.00 0.00 H new ATOM 0 HA LYS A 23 3.445 4.446 5.631 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.475 5.162 6.877 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.469 5.990 8.049 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.467 3.865 8.754 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.344 3.001 7.507 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.465 4.124 8.674 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.382 4.239 10.047 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.892 1.754 9.755 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.162 1.708 8.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.988 1.050 10.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.741 2.489 10.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.511 2.533 11.389 1.00 0.00 H new ATOM 312 N SER A 24 1.788 6.331 7.798 1.00 0.00 N ATOM 313 CA SER A 24 0.519 6.458 8.505 1.00 0.00 C ATOM 314 C SER A 24 -0.653 6.168 7.573 1.00 0.00 C ATOM 315 O SER A 24 -1.604 5.483 7.950 1.00 0.00 O ATOM 316 CB SER A 24 0.379 7.862 9.097 1.00 0.00 C ATOM 317 OG SER A 24 -0.690 7.920 10.025 1.00 0.00 O ATOM 0 H SER A 24 2.448 7.087 7.977 1.00 0.00 H new ATOM 0 HA SER A 24 0.507 5.727 9.314 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.309 8.146 9.590 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.209 8.582 8.297 1.00 0.00 H new ATOM 0 HG SER A 24 -0.757 8.827 10.390 1.00 0.00 H new ATOM 323 N GLN A 25 -0.577 6.694 6.355 1.00 0.00 N ATOM 324 CA GLN A 25 -1.632 6.492 5.369 1.00 0.00 C ATOM 325 C GLN A 25 -1.952 5.010 5.209 1.00 0.00 C ATOM 326 O GLN A 25 -3.116 4.608 5.245 1.00 0.00 O ATOM 327 CB GLN A 25 -1.219 7.085 4.020 1.00 0.00 C ATOM 328 CG GLN A 25 -1.624 8.540 3.845 1.00 0.00 C ATOM 329 CD GLN A 25 -3.086 8.698 3.475 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.955 8.687 4.478 1.00 0.00 O flip ATOM 331 NE2 GLN A 25 -3.430 8.828 2.300 1.00 0.00 N flip ATOM 0 H GLN A 25 0.204 7.263 6.027 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.528 7.002 5.724 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.138 7.002 3.912 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.665 6.494 3.221 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.427 9.082 4.770 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.006 8.995 3.071 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.728 8.831 1.560 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.417 8.933 2.066 1.00 0.00 H new ATOM 340 N LEU A 26 -0.913 4.201 5.034 1.00 0.00 N ATOM 341 CA LEU A 26 -1.083 2.762 4.869 1.00 0.00 C ATOM 342 C LEU A 26 -1.670 2.135 6.129 1.00 0.00 C ATOM 343 O LEU A 26 -2.732 1.511 6.088 1.00 0.00 O ATOM 344 CB LEU A 26 0.257 2.105 4.535 1.00 0.00 C ATOM 345 CG LEU A 26 0.276 0.576 4.544 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.577 0.025 3.411 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.703 0.059 4.439 1.00 0.00 C ATOM 0 H LEU A 26 0.056 4.517 5.003 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.777 2.595 4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.570 2.446 3.548 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.001 2.462 5.247 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.145 0.232 5.489 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.552 -1.064 3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.605 0.366 3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.186 0.378 2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.697 -1.031 4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.151 0.412 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.286 0.425 5.285 1.00 0.00 H new ATOM 359 N ILE A 27 -0.974 2.306 7.248 1.00 0.00 N ATOM 360 CA ILE A 27 -1.429 1.759 8.521 1.00 0.00 C ATOM 361 C ILE A 27 -2.938 1.910 8.676 1.00 0.00 C ATOM 362 O ILE A 27 -3.640 0.950 8.992 1.00 0.00 O ATOM 363 CB ILE A 27 -0.730 2.445 9.709 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.781 2.215 9.643 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.293 1.928 11.025 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.569 3.103 10.581 1.00 0.00 C ATOM 0 H ILE A 27 -0.094 2.818 7.299 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.171 0.700 8.521 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.918 3.517 9.652 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.992 1.172 9.880 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.122 2.386 8.622 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.789 2.422 11.856 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.361 2.139 11.072 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.132 0.852 11.092 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.632 2.885 10.481 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.387 4.148 10.331 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.256 2.916 11.608 1.00 0.00 H new ATOM 378 N VAL A 28 -3.432 3.124 8.451 1.00 0.00 N ATOM 379 CA VAL A 28 -4.859 3.401 8.563 1.00 0.00 C ATOM 380 C VAL A 28 -5.649 2.662 7.489 1.00 0.00 C ATOM 381 O VAL A 28 -6.755 2.181 7.737 1.00 0.00 O ATOM 382 CB VAL A 28 -5.148 4.910 8.451 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.642 5.176 8.553 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.387 5.679 9.520 1.00 0.00 C ATOM 0 H VAL A 28 -2.865 3.931 8.190 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.173 3.050 9.546 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.807 5.256 7.475 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.827 6.247 8.472 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.160 4.656 7.747 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.011 4.816 9.513 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.603 6.743 9.426 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.695 5.332 10.506 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.317 5.514 9.395 1.00 0.00 H new ATOM 394 N HIS A 29 -5.073 2.574 6.294 1.00 0.00 N ATOM 395 CA HIS A 29 -5.723 1.892 5.181 1.00 0.00 C ATOM 396 C HIS A 29 -5.943 0.417 5.502 1.00 0.00 C ATOM 397 O HIS A 29 -7.071 -0.075 5.459 1.00 0.00 O ATOM 398 CB HIS A 29 -4.883 2.030 3.911 1.00 0.00 C ATOM 399 CG HIS A 29 -5.110 0.929 2.920 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.035 1.014 1.900 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.525 -0.285 2.796 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.010 -0.102 1.193 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.102 -0.906 1.715 1.00 0.00 N ATOM 0 H HIS A 29 -4.158 2.966 6.072 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.694 2.359 5.018 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.109 2.986 3.438 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.828 2.051 4.184 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.749 -0.690 3.429 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.627 -0.320 0.334 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.867 -1.837 1.371 1.00 0.00 H new ATOM 411 N GLN A 30 -4.859 -0.283 5.822 1.00 0.00 N ATOM 412 CA GLN A 30 -4.935 -1.702 6.148 1.00 0.00 C ATOM 413 C GLN A 30 -6.191 -2.008 6.958 1.00 0.00 C ATOM 414 O GLN A 30 -6.721 -3.117 6.905 1.00 0.00 O ATOM 415 CB GLN A 30 -3.693 -2.134 6.929 1.00 0.00 C ATOM 416 CG GLN A 30 -2.409 -2.061 6.118 1.00 0.00 C ATOM 417 CD GLN A 30 -1.319 -2.960 6.668 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.589 -4.066 7.139 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.079 -2.490 6.612 1.00 0.00 N ATOM 0 H GLN A 30 -3.918 0.109 5.862 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.982 -2.262 5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.592 -1.503 7.812 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.833 -3.156 7.282 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.619 -2.341 5.086 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.052 -1.031 6.102 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.099 -1.568 6.213 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.695 -3.051 6.967 1.00 0.00 H new ATOM 428 N GLY A 31 -6.662 -1.016 7.708 1.00 0.00 N ATOM 429 CA GLY A 31 -7.852 -1.199 8.518 1.00 0.00 C ATOM 430 C GLY A 31 -9.060 -1.597 7.693 1.00 0.00 C ATOM 431 O GLY A 31 -9.794 -2.515 8.059 1.00 0.00 O ATOM 0 H GLY A 31 -6.241 -0.089 7.769 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.661 -1.965 9.270 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.070 -0.274 9.052 1.00 0.00 H new ATOM 435 N ILE A 32 -9.268 -0.903 6.579 1.00 0.00 N ATOM 436 CA ILE A 32 -10.396 -1.188 5.702 1.00 0.00 C ATOM 437 C ILE A 32 -10.636 -2.690 5.586 1.00 0.00 C ATOM 438 O ILE A 32 -11.762 -3.133 5.358 1.00 0.00 O ATOM 439 CB ILE A 32 -10.175 -0.605 4.293 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.140 -1.436 3.530 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.732 0.848 4.385 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.027 -1.065 2.068 1.00 0.00 C ATOM 0 H ILE A 32 -8.670 -0.140 6.263 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.271 -0.716 6.149 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.118 -0.643 3.747 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.166 -1.313 4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.403 -2.491 3.610 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.580 1.246 3.382 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.500 1.431 4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.799 0.909 4.945 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.276 -1.694 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.990 -1.215 1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -8.734 -0.019 1.980 1.00 0.00 H new ATOM 454 N HIS A 33 -9.571 -3.468 5.746 1.00 0.00 N ATOM 455 CA HIS A 33 -9.666 -4.921 5.663 1.00 0.00 C ATOM 456 C HIS A 33 -10.040 -5.520 7.015 1.00 0.00 C ATOM 457 O HIS A 33 -11.125 -6.079 7.181 1.00 0.00 O ATOM 458 CB HIS A 33 -8.342 -5.513 5.178 1.00 0.00 C ATOM 459 CG HIS A 33 -7.863 -4.929 3.885 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.502 -5.139 2.681 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.800 -4.137 3.612 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.853 -4.502 1.723 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.816 -3.885 2.262 1.00 0.00 N ATOM 0 H HIS A 33 -8.632 -3.117 5.934 1.00 0.00 H new ATOM 0 HA HIS A 33 -10.450 -5.168 4.947 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.581 -5.355 5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -8.457 -6.591 5.060 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -6.074 -3.771 4.323 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.124 -4.488 0.678 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.138 -3.314 1.757 1.00 0.00 H new