USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 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= -0.453 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -0.82 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.13 K(o=-2.7,f=-6.7!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.286 X(o=-2.7,f=-2.6) USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= -0.0657 (180deg=-0.363) USER MOD Single : A 11 TYR OH : rot 180:sc=-0.00258 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 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= -0.303 X(o=-0.3,f=-0.53) USER MOD Single : A 30 GLN : amide:sc= -1.12 K(o=-1.1,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.458 5.012 -4.705 1.00 0.00 N ATOM 82 CA LYS A 9 5.414 5.037 -3.248 1.00 0.00 C ATOM 83 C LYS A 9 6.097 3.805 -2.662 1.00 0.00 C ATOM 84 O LYS A 9 6.018 2.704 -3.207 1.00 0.00 O ATOM 85 CB LYS A 9 3.964 5.109 -2.763 1.00 0.00 C ATOM 86 CG LYS A 9 3.239 6.371 -3.197 1.00 0.00 C ATOM 87 CD LYS A 9 2.603 6.205 -4.567 1.00 0.00 C ATOM 88 CE LYS A 9 1.404 7.125 -4.740 1.00 0.00 C ATOM 89 NZ LYS A 9 0.260 6.710 -3.882 1.00 0.00 N ATOM 0 HA LYS A 9 5.949 5.924 -2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.421 4.241 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.950 5.048 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.470 6.620 -2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.940 7.205 -3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.341 6.418 -5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.291 5.169 -4.701 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.691 8.147 -4.493 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.094 7.125 -5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.624 7.092 -4.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.206 5.672 -3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.398 7.076 -2.918 1.00 0.00 H new ATOM 103 N PRO A 10 6.782 3.992 -1.525 1.00 0.00 N ATOM 104 CA PRO A 10 7.490 2.907 -0.839 1.00 0.00 C ATOM 105 C PRO A 10 6.535 1.896 -0.213 1.00 0.00 C ATOM 106 O PRO A 10 6.711 0.687 -0.360 1.00 0.00 O ATOM 107 CB PRO A 10 8.287 3.633 0.247 1.00 0.00 C ATOM 108 CG PRO A 10 7.525 4.888 0.500 1.00 0.00 C ATOM 109 CD PRO A 10 6.918 5.277 -0.819 1.00 0.00 C ATOM 0 HA PRO A 10 8.108 2.327 -1.524 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.366 3.029 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.303 3.847 -0.084 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.753 4.731 1.253 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.181 5.674 0.875 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.953 5.768 -0.688 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.557 5.970 -1.366 1.00 0.00 H new ATOM 117 N TYR A 11 5.523 2.400 0.486 1.00 0.00 N ATOM 118 CA TYR A 11 4.541 1.541 1.137 1.00 0.00 C ATOM 119 C TYR A 11 3.532 1.005 0.126 1.00 0.00 C ATOM 120 O TYR A 11 3.036 1.743 -0.726 1.00 0.00 O ATOM 121 CB TYR A 11 3.814 2.308 2.242 1.00 0.00 C ATOM 122 CG TYR A 11 4.743 3.063 3.167 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.120 4.371 2.889 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.242 2.467 4.319 1.00 0.00 C ATOM 125 CE1 TYR A 11 5.969 5.063 3.731 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.090 3.153 5.167 1.00 0.00 C ATOM 127 CZ TYR A 11 6.451 4.450 4.869 1.00 0.00 C ATOM 128 OH TYR A 11 7.295 5.137 5.711 1.00 0.00 O ATOM 0 H TYR A 11 5.362 3.399 0.616 1.00 0.00 H new ATOM 0 HA TYR A 11 5.070 0.696 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.117 3.012 1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.221 1.607 2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.743 4.855 2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.962 1.451 4.555 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.254 6.079 3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.468 2.676 6.059 1.00 0.00 H new ATOM 0 HH TYR A 11 7.542 4.563 6.466 1.00 0.00 H new ATOM 138 N VAL A 12 3.231 -0.286 0.228 1.00 0.00 N ATOM 139 CA VAL A 12 2.279 -0.923 -0.675 1.00 0.00 C ATOM 140 C VAL A 12 1.505 -2.029 0.033 1.00 0.00 C ATOM 141 O VAL A 12 2.071 -3.058 0.404 1.00 0.00 O ATOM 142 CB VAL A 12 2.986 -1.515 -1.909 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.985 -2.217 -2.813 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.731 -0.427 -2.669 1.00 0.00 C ATOM 0 H VAL A 12 3.633 -0.911 0.927 1.00 0.00 H new ATOM 0 HA VAL A 12 1.584 -0.149 -1.000 1.00 0.00 H new ATOM 0 HB VAL A 12 3.713 -2.253 -1.570 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.503 -2.629 -3.679 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.501 -3.024 -2.263 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.232 -1.503 -3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.225 -0.863 -3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.025 0.336 -2.998 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.478 0.026 -2.017 1.00 0.00 H new ATOM 154 N CYS A 13 0.208 -1.810 0.217 1.00 0.00 N ATOM 155 CA CYS A 13 -0.646 -2.788 0.881 1.00 0.00 C ATOM 156 C CYS A 13 -0.374 -4.194 0.355 1.00 0.00 C ATOM 157 O CYS A 13 -0.369 -4.426 -0.854 1.00 0.00 O ATOM 158 CB CYS A 13 -2.120 -2.432 0.676 1.00 0.00 C ATOM 159 SG CYS A 13 -3.250 -3.235 1.858 1.00 0.00 S ATOM 0 H CYS A 13 -0.275 -0.964 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.418 -2.767 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.236 -1.351 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.413 -2.710 -0.336 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.227 -3.797 1.211 1.00 0.00 H new ATOM 164 N SER A 14 -0.148 -5.130 1.271 1.00 0.00 N ATOM 165 CA SER A 14 0.129 -6.513 0.901 1.00 0.00 C ATOM 166 C SER A 14 -1.147 -7.348 0.929 1.00 0.00 C ATOM 167 O SER A 14 -1.097 -8.573 1.042 1.00 0.00 O ATOM 168 CB SER A 14 1.170 -7.117 1.844 1.00 0.00 C ATOM 169 OG SER A 14 2.486 -6.835 1.401 1.00 0.00 O ATOM 0 H SER A 14 -0.151 -4.956 2.276 1.00 0.00 H new ATOM 0 HA SER A 14 0.524 -6.520 -0.115 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.029 -6.719 2.849 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.027 -8.196 1.905 1.00 0.00 H new ATOM 0 HG SER A 14 3.132 -7.231 2.022 1.00 0.00 H new ATOM 175 N ASP A 15 -2.289 -6.677 0.827 1.00 0.00 N ATOM 176 CA ASP A 15 -3.579 -7.357 0.840 1.00 0.00 C ATOM 177 C ASP A 15 -4.331 -7.120 -0.466 1.00 0.00 C ATOM 178 O ASP A 15 -5.048 -7.997 -0.949 1.00 0.00 O ATOM 179 CB ASP A 15 -4.421 -6.875 2.022 1.00 0.00 C ATOM 180 CG ASP A 15 -4.178 -7.690 3.277 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.020 -7.731 3.743 1.00 0.00 O ATOM 182 OD2 ASP A 15 -5.146 -8.286 3.793 1.00 0.00 O ATOM 0 H ASP A 15 -2.348 -5.663 0.734 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.397 -8.427 0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.194 -5.828 2.223 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.477 -6.927 1.757 1.00 0.00 H new ATOM 187 N CYS A 16 -4.163 -5.930 -1.032 1.00 0.00 N ATOM 188 CA CYS A 16 -4.827 -5.577 -2.281 1.00 0.00 C ATOM 189 C CYS A 16 -3.818 -5.070 -3.309 1.00 0.00 C ATOM 190 O CYS A 16 -3.868 -5.445 -4.480 1.00 0.00 O ATOM 191 CB CYS A 16 -5.895 -4.511 -2.032 1.00 0.00 C ATOM 192 SG CYS A 16 -5.237 -2.926 -1.422 1.00 0.00 S ATOM 0 H CYS A 16 -3.573 -5.194 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.303 -6.474 -2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.439 -4.333 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.615 -4.895 -1.309 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.216 -2.090 -1.243 1.00 0.00 H new ATOM 197 N GLY A 17 -2.903 -4.216 -2.860 1.00 0.00 N ATOM 198 CA GLY A 17 -1.895 -3.673 -3.753 1.00 0.00 C ATOM 199 C GLY A 17 -1.959 -2.161 -3.847 1.00 0.00 C ATOM 200 O GLY A 17 -1.470 -1.570 -4.810 1.00 0.00 O ATOM 0 H GLY A 17 -2.842 -3.891 -1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.906 -3.971 -3.404 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.025 -4.102 -4.747 1.00 0.00 H new ATOM 204 N LYS A 18 -2.566 -1.533 -2.846 1.00 0.00 N ATOM 205 CA LYS A 18 -2.693 -0.081 -2.819 1.00 0.00 C ATOM 206 C LYS A 18 -1.418 0.568 -2.289 1.00 0.00 C ATOM 207 O LYS A 18 -0.949 0.238 -1.201 1.00 0.00 O ATOM 208 CB LYS A 18 -3.885 0.331 -1.952 1.00 0.00 C ATOM 209 CG LYS A 18 -4.477 1.678 -2.331 1.00 0.00 C ATOM 210 CD LYS A 18 -5.964 1.739 -2.026 1.00 0.00 C ATOM 211 CE LYS A 18 -6.683 2.713 -2.947 1.00 0.00 C ATOM 212 NZ LYS A 18 -6.618 4.110 -2.437 1.00 0.00 N ATOM 0 H LYS A 18 -2.978 -2.007 -2.042 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.857 0.263 -3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.660 -0.432 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.571 0.362 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.960 2.469 -1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.315 1.862 -3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.400 0.746 -2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.112 2.041 -0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.238 2.668 -3.941 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.726 2.412 -3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.119 4.743 -3.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.065 4.158 -1.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.624 4.406 -2.362 1.00 0.00 H new ATOM 226 N ALA A 19 -0.863 1.492 -3.067 1.00 0.00 N ATOM 227 CA ALA A 19 0.355 2.189 -2.674 1.00 0.00 C ATOM 228 C ALA A 19 0.037 3.411 -1.818 1.00 0.00 C ATOM 229 O ALA A 19 -1.052 3.977 -1.907 1.00 0.00 O ATOM 230 CB ALA A 19 1.150 2.598 -3.905 1.00 0.00 C ATOM 0 H ALA A 19 -1.238 1.775 -3.973 1.00 0.00 H new ATOM 0 HA ALA A 19 0.958 1.506 -2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.057 3.118 -3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.418 1.710 -4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.546 3.260 -4.525 1.00 0.00 H new ATOM 236 N PHE A 20 0.995 3.812 -0.989 1.00 0.00 N ATOM 237 CA PHE A 20 0.816 4.966 -0.115 1.00 0.00 C ATOM 238 C PHE A 20 2.145 5.678 0.124 1.00 0.00 C ATOM 239 O PHE A 20 3.151 5.048 0.452 1.00 0.00 O ATOM 240 CB PHE A 20 0.210 4.531 1.221 1.00 0.00 C ATOM 241 CG PHE A 20 -1.082 3.779 1.077 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.082 2.404 0.904 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.295 4.446 1.115 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.269 1.709 0.770 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.486 3.756 0.982 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.473 2.386 0.810 1.00 0.00 C ATOM 0 H PHE A 20 1.903 3.355 -0.904 1.00 0.00 H new ATOM 0 HA PHE A 20 0.135 5.661 -0.606 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.928 3.905 1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.041 5.413 1.838 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.144 1.870 0.874 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.311 5.517 1.250 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.256 0.638 0.634 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.425 4.288 1.013 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.402 1.845 0.707 1.00 0.00 H new ATOM 256 N THR A 21 2.140 6.997 -0.044 1.00 0.00 N ATOM 257 CA THR A 21 3.344 7.796 0.151 1.00 0.00 C ATOM 258 C THR A 21 3.790 7.771 1.609 1.00 0.00 C ATOM 259 O THR A 21 4.978 7.643 1.902 1.00 0.00 O ATOM 260 CB THR A 21 3.124 9.257 -0.282 1.00 0.00 C ATOM 261 OG1 THR A 21 2.701 9.305 -1.649 1.00 0.00 O ATOM 262 CG2 THR A 21 4.399 10.070 -0.111 1.00 0.00 C ATOM 0 H THR A 21 1.316 7.534 -0.314 1.00 0.00 H new ATOM 0 HA THR A 21 4.122 7.354 -0.471 1.00 0.00 H new ATOM 0 HB THR A 21 2.349 9.688 0.352 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.562 10.238 -1.916 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.219 11.099 -0.423 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.702 10.056 0.936 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.191 9.638 -0.723 1.00 0.00 H new ATOM 270 N PHE A 22 2.829 7.894 2.519 1.00 0.00 N ATOM 271 CA PHE A 22 3.123 7.886 3.947 1.00 0.00 C ATOM 272 C PHE A 22 2.666 6.580 4.589 1.00 0.00 C ATOM 273 O PHE A 22 1.661 5.995 4.186 1.00 0.00 O ATOM 274 CB PHE A 22 2.445 9.072 4.636 1.00 0.00 C ATOM 275 CG PHE A 22 2.617 10.371 3.901 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.830 11.040 3.925 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.565 10.923 3.188 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.992 12.235 3.250 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.722 12.118 2.510 1.00 0.00 C ATOM 280 CZ PHE A 22 2.936 12.775 2.542 1.00 0.00 C ATOM 0 H PHE A 22 1.840 8.000 2.293 1.00 0.00 H new ATOM 0 HA PHE A 22 4.203 7.972 4.071 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.381 8.861 4.741 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.850 9.177 5.643 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.659 10.623 4.478 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.612 10.415 3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.943 12.746 3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.895 12.537 1.956 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.060 13.709 2.015 1.00 0.00 H new ATOM 290 N LYS A 23 3.411 6.128 5.592 1.00 0.00 N ATOM 291 CA LYS A 23 3.084 4.892 6.293 1.00 0.00 C ATOM 292 C LYS A 23 1.703 4.980 6.935 1.00 0.00 C ATOM 293 O LYS A 23 0.823 4.168 6.650 1.00 0.00 O ATOM 294 CB LYS A 23 4.137 4.593 7.362 1.00 0.00 C ATOM 295 CG LYS A 23 3.975 3.230 8.011 1.00 0.00 C ATOM 296 CD LYS A 23 4.891 3.072 9.213 1.00 0.00 C ATOM 297 CE LYS A 23 4.943 1.628 9.688 1.00 0.00 C ATOM 298 NZ LYS A 23 5.971 0.839 8.955 1.00 0.00 N ATOM 0 H LYS A 23 4.246 6.600 5.938 1.00 0.00 H new ATOM 0 HA LYS A 23 3.076 4.082 5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.128 4.656 6.912 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.088 5.362 8.133 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.939 3.095 8.322 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.193 2.450 7.281 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.895 3.407 8.953 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.542 3.711 10.024 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.161 1.605 10.756 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.965 1.166 9.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.975 -0.139 9.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.750 0.839 7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.908 1.265 9.105 1.00 0.00 H new ATOM 312 N SER A 24 1.520 5.971 7.802 1.00 0.00 N ATOM 313 CA SER A 24 0.247 6.163 8.486 1.00 0.00 C ATOM 314 C SER A 24 -0.922 5.898 7.542 1.00 0.00 C ATOM 315 O SER A 24 -1.845 5.155 7.875 1.00 0.00 O ATOM 316 CB SER A 24 0.154 7.584 9.045 1.00 0.00 C ATOM 317 OG SER A 24 -0.753 7.646 10.132 1.00 0.00 O ATOM 0 H SER A 24 2.238 6.653 8.047 1.00 0.00 H new ATOM 0 HA SER A 24 0.194 5.452 9.310 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.140 7.915 9.371 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.168 8.267 8.259 1.00 0.00 H new ATOM 0 HG SER A 24 -0.793 8.564 10.473 1.00 0.00 H new ATOM 323 N GLN A 25 -0.875 6.512 6.364 1.00 0.00 N ATOM 324 CA GLN A 25 -1.930 6.343 5.372 1.00 0.00 C ATOM 325 C GLN A 25 -2.236 4.866 5.149 1.00 0.00 C ATOM 326 O GLN A 25 -3.398 4.467 5.065 1.00 0.00 O ATOM 327 CB GLN A 25 -1.526 6.998 4.050 1.00 0.00 C ATOM 328 CG GLN A 25 -1.668 8.512 4.053 1.00 0.00 C ATOM 329 CD GLN A 25 -3.095 8.963 4.297 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.489 9.225 5.434 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.878 9.056 3.229 1.00 0.00 N ATOM 0 H GLN A 25 -0.118 7.131 6.074 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.830 6.828 5.749 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.491 6.739 3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.138 6.586 3.248 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.021 8.932 4.823 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.324 8.907 3.097 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.510 8.829 2.305 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.848 9.355 3.332 1.00 0.00 H new ATOM 340 N LEU A 26 -1.186 4.058 5.053 1.00 0.00 N ATOM 341 CA LEU A 26 -1.342 2.623 4.839 1.00 0.00 C ATOM 342 C LEU A 26 -1.968 1.955 6.059 1.00 0.00 C ATOM 343 O LEU A 26 -2.995 1.284 5.952 1.00 0.00 O ATOM 344 CB LEU A 26 0.013 1.983 4.532 1.00 0.00 C ATOM 345 CG LEU A 26 0.038 0.455 4.482 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.843 -0.056 3.352 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.464 -0.050 4.319 1.00 0.00 C ATOM 0 H LEU A 26 -0.218 4.372 5.120 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.007 2.478 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.363 2.364 3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.728 2.314 5.286 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.356 0.073 5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.813 -1.145 3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.869 0.276 3.512 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.479 0.335 2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.463 -1.139 4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.885 0.341 3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.068 0.286 5.162 1.00 0.00 H new ATOM 359 N ILE A 27 -1.344 2.145 7.216 1.00 0.00 N ATOM 360 CA ILE A 27 -1.842 1.564 8.456 1.00 0.00 C ATOM 361 C ILE A 27 -3.359 1.694 8.554 1.00 0.00 C ATOM 362 O ILE A 27 -4.052 0.741 8.910 1.00 0.00 O ATOM 363 CB ILE A 27 -1.201 2.230 9.688 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.317 2.040 9.666 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.793 1.659 10.968 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.058 2.982 10.588 1.00 0.00 C ATOM 0 H ILE A 27 -0.493 2.697 7.321 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.570 0.509 8.441 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.415 3.298 9.657 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.550 1.013 9.946 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.678 2.183 8.647 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.330 2.140 11.829 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.867 1.842 10.985 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.607 0.586 11.008 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.129 2.790 10.520 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.855 4.012 10.295 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.725 2.824 11.614 1.00 0.00 H new ATOM 378 N VAL A 28 -3.868 2.879 8.234 1.00 0.00 N ATOM 379 CA VAL A 28 -5.302 3.134 8.282 1.00 0.00 C ATOM 380 C VAL A 28 -6.039 2.333 7.215 1.00 0.00 C ATOM 381 O VAL A 28 -7.093 1.752 7.475 1.00 0.00 O ATOM 382 CB VAL A 28 -5.614 4.630 8.092 1.00 0.00 C ATOM 383 CG1 VAL A 28 -7.117 4.862 8.056 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.966 5.453 9.195 1.00 0.00 C ATOM 0 H VAL A 28 -3.308 3.678 7.938 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.645 2.822 9.268 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.198 4.952 7.137 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.318 5.925 7.921 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.552 4.303 7.228 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.560 4.525 8.993 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.197 6.508 9.045 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.351 5.131 10.163 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.886 5.311 9.168 1.00 0.00 H new ATOM 394 N HIS A 29 -5.476 2.304 6.011 1.00 0.00 N ATOM 395 CA HIS A 29 -6.079 1.573 4.902 1.00 0.00 C ATOM 396 C HIS A 29 -6.141 0.079 5.206 1.00 0.00 C ATOM 397 O HIS A 29 -7.223 -0.504 5.280 1.00 0.00 O ATOM 398 CB HIS A 29 -5.287 1.810 3.616 1.00 0.00 C ATOM 399 CG HIS A 29 -5.631 0.855 2.515 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.694 1.046 1.657 1.00 0.00 N ATOM 401 CD2 HIS A 29 -5.045 -0.304 2.134 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.748 0.045 0.797 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.758 -0.788 1.064 1.00 0.00 N ATOM 0 H HIS A 29 -4.603 2.778 5.779 1.00 0.00 H new ATOM 0 HA HIS A 29 -7.096 1.942 4.767 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.466 2.828 3.271 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -4.222 1.730 3.835 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.178 -0.763 2.587 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.478 -0.073 0.009 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.556 -1.650 0.558 1.00 0.00 H new ATOM 411 N GLN A 30 -4.975 -0.533 5.382 1.00 0.00 N ATOM 412 CA GLN A 30 -4.898 -1.959 5.677 1.00 0.00 C ATOM 413 C GLN A 30 -6.059 -2.395 6.564 1.00 0.00 C ATOM 414 O GLN A 30 -6.513 -3.536 6.494 1.00 0.00 O ATOM 415 CB GLN A 30 -3.568 -2.290 6.357 1.00 0.00 C ATOM 416 CG GLN A 30 -2.350 -1.910 5.529 1.00 0.00 C ATOM 417 CD GLN A 30 -1.069 -2.519 6.063 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.203 -1.816 6.583 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.942 -3.835 5.937 1.00 0.00 N ATOM 0 H GLN A 30 -4.071 -0.064 5.326 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.961 -2.503 4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.521 -1.773 7.316 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.534 -3.359 6.569 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.500 -2.234 4.499 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.252 -0.825 5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.685 -4.379 5.499 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.101 -4.301 6.278 1.00 0.00 H new ATOM 428 N GLY A 31 -6.534 -1.478 7.401 1.00 0.00 N ATOM 429 CA GLY A 31 -7.638 -1.787 8.292 1.00 0.00 C ATOM 430 C GLY A 31 -8.858 -2.291 7.548 1.00 0.00 C ATOM 431 O GLY A 31 -9.453 -3.300 7.931 1.00 0.00 O ATOM 0 H GLY A 31 -6.174 -0.527 7.478 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.319 -2.539 9.013 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.904 -0.895 8.859 1.00 0.00 H new ATOM 435 N ILE A 32 -9.234 -1.589 6.485 1.00 0.00 N ATOM 436 CA ILE A 32 -10.392 -1.972 5.687 1.00 0.00 C ATOM 437 C ILE A 32 -10.434 -3.481 5.467 1.00 0.00 C ATOM 438 O ILE A 32 -11.495 -4.053 5.216 1.00 0.00 O ATOM 439 CB ILE A 32 -10.392 -1.265 4.319 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.271 -1.816 3.435 1.00 0.00 C ATOM 441 CG2 ILE A 32 -10.241 0.238 4.499 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.599 -1.797 1.959 1.00 0.00 C ATOM 0 H ILE A 32 -8.753 -0.752 6.156 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.276 -1.664 6.246 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.345 -1.458 3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.366 -1.233 3.605 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.052 -2.840 3.737 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -10.243 0.723 3.523 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -11.071 0.618 5.095 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.301 0.451 5.008 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.759 -2.202 1.394 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.486 -2.404 1.775 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.789 -0.772 1.642 1.00 0.00 H new ATOM 454 N HIS A 33 -9.272 -4.120 5.565 1.00 0.00 N ATOM 455 CA HIS A 33 -9.176 -5.563 5.380 1.00 0.00 C ATOM 456 C HIS A 33 -9.356 -6.295 6.706 1.00 0.00 C ATOM 457 O HIS A 33 -10.021 -7.329 6.773 1.00 0.00 O ATOM 458 CB HIS A 33 -7.827 -5.930 4.760 1.00 0.00 C ATOM 459 CG HIS A 33 -7.585 -5.288 3.429 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.417 -5.467 2.344 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.597 -4.462 3.012 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.950 -4.781 1.316 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.847 -4.161 1.695 1.00 0.00 N ATOM 0 H HIS A 33 -8.385 -3.661 5.771 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.974 -5.871 4.705 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.031 -5.639 5.445 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.771 -7.013 4.648 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.767 -4.106 3.604 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.395 -4.735 0.333 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.274 -3.557 1.106 1.00 0.00 H new