USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 180:sc= -0.13 USER MOD Set 1.2: A 16 CYS SG : rot -130:sc= -0.732 USER MOD Set 1.3: A 18 LYS NZ :NH3+ 155:sc= -1.12 (180deg=-2.1!) USER MOD Set 1.4: A 29 HIS : no HE2:sc= -3.65 K(o=-6.7,f=-9.8!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -1.06 X(o=-6.7,f=-6.9) USER MOD Set 2.1: A 22 SER OG : rot -129:sc= 0.00842 USER MOD Set 2.2: A 24 SER OG : rot 180:sc= -0.277 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 12.110 -1.187 0.279 1.00 0.00 N ATOM 104 CA PRO A 10 12.099 -0.226 -0.828 1.00 0.00 C ATOM 105 C PRO A 10 10.705 -0.033 -1.414 1.00 0.00 C ATOM 106 O PRO A 10 10.402 1.014 -1.987 1.00 0.00 O ATOM 107 CB PRO A 10 13.030 -0.866 -1.861 1.00 0.00 C ATOM 108 CG PRO A 10 12.977 -2.325 -1.567 1.00 0.00 C ATOM 109 CD PRO A 10 12.794 -2.441 -0.079 1.00 0.00 C ATOM 0 HA PRO A 10 12.413 0.768 -0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.698 -0.655 -2.878 1.00 0.00 H new ATOM 0 HB3 PRO A 10 14.046 -0.481 -1.771 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.154 -2.801 -2.100 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.893 -2.821 -1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 10 12.197 -3.314 0.186 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.749 -2.539 0.437 1.00 0.00 H new ATOM 117 N TYR A 11 9.860 -1.047 -1.267 1.00 0.00 N ATOM 118 CA TYR A 11 8.498 -0.989 -1.784 1.00 0.00 C ATOM 119 C TYR A 11 7.505 -0.680 -0.668 1.00 0.00 C ATOM 120 O TYR A 11 7.556 -1.276 0.407 1.00 0.00 O ATOM 121 CB TYR A 11 8.130 -2.311 -2.459 1.00 0.00 C ATOM 122 CG TYR A 11 9.226 -2.869 -3.338 1.00 0.00 C ATOM 123 CD1 TYR A 11 9.325 -2.503 -4.675 1.00 0.00 C ATOM 124 CD2 TYR A 11 10.163 -3.761 -2.832 1.00 0.00 C ATOM 125 CE1 TYR A 11 10.325 -3.010 -5.482 1.00 0.00 C ATOM 126 CE2 TYR A 11 11.167 -4.273 -3.631 1.00 0.00 C ATOM 127 CZ TYR A 11 11.244 -3.895 -4.955 1.00 0.00 C ATOM 128 OH TYR A 11 12.242 -4.403 -5.755 1.00 0.00 O ATOM 0 H TYR A 11 10.094 -1.920 -0.794 1.00 0.00 H new ATOM 0 HA TYR A 11 8.449 -0.187 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.883 -3.044 -1.691 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.233 -2.165 -3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.608 -1.810 -5.090 1.00 0.00 H new ATOM 0 HD2 TYR A 11 10.106 -4.060 -1.796 1.00 0.00 H new ATOM 0 HE1 TYR A 11 10.387 -2.716 -6.519 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.887 -4.965 -3.221 1.00 0.00 H new ATOM 0 HH TYR A 11 12.805 -5.010 -5.230 1.00 0.00 H new ATOM 138 N GLY A 12 6.599 0.257 -0.933 1.00 0.00 N ATOM 139 CA GLY A 12 5.606 0.629 0.057 1.00 0.00 C ATOM 140 C GLY A 12 4.330 1.156 -0.571 1.00 0.00 C ATOM 141 O GLY A 12 4.301 1.476 -1.760 1.00 0.00 O ATOM 0 H GLY A 12 6.536 0.765 -1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.372 -0.237 0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.023 1.389 0.718 1.00 0.00 H new ATOM 145 N CYS A 13 3.272 1.244 0.227 1.00 0.00 N ATOM 146 CA CYS A 13 1.987 1.732 -0.257 1.00 0.00 C ATOM 147 C CYS A 13 1.648 3.083 0.367 1.00 0.00 C ATOM 148 O CYS A 13 1.935 3.326 1.539 1.00 0.00 O ATOM 149 CB CYS A 13 0.882 0.722 0.057 1.00 0.00 C ATOM 150 SG CYS A 13 -0.729 1.125 -0.692 1.00 0.00 S ATOM 0 H CYS A 13 3.279 0.983 1.213 1.00 0.00 H new ATOM 0 HA CYS A 13 2.059 1.858 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.196 -0.263 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.762 0.656 1.138 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.597 0.212 -0.371 1.00 0.00 H new ATOM 155 N ASN A 14 1.036 3.958 -0.425 1.00 0.00 N ATOM 156 CA ASN A 14 0.659 5.285 0.050 1.00 0.00 C ATOM 157 C ASN A 14 -0.834 5.348 0.356 1.00 0.00 C ATOM 158 O ASN A 14 -1.269 6.112 1.217 1.00 0.00 O ATOM 159 CB ASN A 14 1.023 6.344 -0.992 1.00 0.00 C ATOM 160 CG ASN A 14 0.540 7.728 -0.602 1.00 0.00 C ATOM 161 OD1 ASN A 14 -0.500 8.190 -1.072 1.00 0.00 O ATOM 162 ND2 ASN A 14 1.295 8.397 0.261 1.00 0.00 N ATOM 0 H ASN A 14 0.791 3.772 -1.398 1.00 0.00 H new ATOM 0 HA ASN A 14 1.209 5.486 0.969 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.105 6.363 -1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.589 6.068 -1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.021 9.333 0.560 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.149 7.975 0.625 1.00 0.00 H new ATOM 169 N GLU A 15 -1.614 4.540 -0.356 1.00 0.00 N ATOM 170 CA GLU A 15 -3.058 4.505 -0.160 1.00 0.00 C ATOM 171 C GLU A 15 -3.403 4.255 1.306 1.00 0.00 C ATOM 172 O GLU A 15 -4.160 5.010 1.915 1.00 0.00 O ATOM 173 CB GLU A 15 -3.688 3.420 -1.036 1.00 0.00 C ATOM 174 CG GLU A 15 -3.497 3.653 -2.525 1.00 0.00 C ATOM 175 CD GLU A 15 -4.610 4.485 -3.132 1.00 0.00 C ATOM 176 OE1 GLU A 15 -4.609 5.717 -2.927 1.00 0.00 O ATOM 177 OE2 GLU A 15 -5.482 3.904 -3.813 1.00 0.00 O ATOM 0 H GLU A 15 -1.270 3.902 -1.073 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.461 5.475 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.258 2.455 -0.770 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.755 3.364 -0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.543 4.153 -2.691 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.447 2.692 -3.036 1.00 0.00 H new ATOM 184 N CYS A 16 -2.841 3.188 1.865 1.00 0.00 N ATOM 185 CA CYS A 16 -3.088 2.836 3.258 1.00 0.00 C ATOM 186 C CYS A 16 -1.878 3.168 4.126 1.00 0.00 C ATOM 187 O CYS A 16 -2.015 3.729 5.213 1.00 0.00 O ATOM 188 CB CYS A 16 -3.423 1.348 3.378 1.00 0.00 C ATOM 189 SG CYS A 16 -2.042 0.239 2.953 1.00 0.00 S ATOM 0 H CYS A 16 -2.212 2.553 1.375 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.937 3.422 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.741 1.139 4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.269 1.123 2.728 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.452 -0.660 2.109 1.00 0.00 H new ATOM 194 N GLY A 17 -0.692 2.817 3.638 1.00 0.00 N ATOM 195 CA GLY A 17 0.525 3.085 4.381 1.00 0.00 C ATOM 196 C GLY A 17 1.212 1.817 4.846 1.00 0.00 C ATOM 197 O GLY A 17 1.810 1.784 5.922 1.00 0.00 O ATOM 0 H GLY A 17 -0.553 2.352 2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.210 3.657 3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.290 3.705 5.246 1.00 0.00 H new ATOM 201 N LYS A 18 1.126 0.767 4.036 1.00 0.00 N ATOM 202 CA LYS A 18 1.743 -0.511 4.369 1.00 0.00 C ATOM 203 C LYS A 18 3.095 -0.659 3.679 1.00 0.00 C ATOM 204 O LYS A 18 3.387 0.040 2.708 1.00 0.00 O ATOM 205 CB LYS A 18 0.824 -1.665 3.966 1.00 0.00 C ATOM 206 CG LYS A 18 1.059 -2.937 4.763 1.00 0.00 C ATOM 207 CD LYS A 18 0.016 -3.996 4.444 1.00 0.00 C ATOM 208 CE LYS A 18 -1.203 -3.866 5.343 1.00 0.00 C ATOM 209 NZ LYS A 18 -1.958 -2.610 5.077 1.00 0.00 N ATOM 0 H LYS A 18 0.634 0.777 3.143 1.00 0.00 H new ATOM 0 HA LYS A 18 1.900 -0.540 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.213 -1.354 4.092 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.966 -1.879 2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.053 -3.326 4.544 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.034 -2.710 5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.288 -3.906 3.401 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.454 -4.987 4.564 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.859 -4.723 5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.888 -3.886 6.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.950 -2.734 5.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.537 -1.830 5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.915 -2.388 4.062 1.00 0.00 H new ATOM 223 N ASP A 19 3.916 -1.573 4.184 1.00 0.00 N ATOM 224 CA ASP A 19 5.236 -1.814 3.614 1.00 0.00 C ATOM 225 C ASP A 19 5.371 -3.261 3.149 1.00 0.00 C ATOM 226 O ASP A 19 4.851 -4.179 3.784 1.00 0.00 O ATOM 227 CB ASP A 19 6.324 -1.492 4.639 1.00 0.00 C ATOM 228 CG ASP A 19 5.903 -0.405 5.609 1.00 0.00 C ATOM 229 OD1 ASP A 19 6.035 0.787 5.259 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.439 -0.747 6.717 1.00 0.00 O ATOM 0 H ASP A 19 3.690 -2.159 4.987 1.00 0.00 H new ATOM 0 HA ASP A 19 5.356 -1.160 2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.573 -2.395 5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.229 -1.179 4.118 1.00 0.00 H new ATOM 235 N PHE A 20 6.071 -3.457 2.036 1.00 0.00 N ATOM 236 CA PHE A 20 6.272 -4.792 1.485 1.00 0.00 C ATOM 237 C PHE A 20 7.712 -4.974 1.014 1.00 0.00 C ATOM 238 O PHE A 20 8.225 -4.178 0.227 1.00 0.00 O ATOM 239 CB PHE A 20 5.308 -5.037 0.322 1.00 0.00 C ATOM 240 CG PHE A 20 3.881 -4.699 0.645 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.465 -3.379 0.708 1.00 0.00 C ATOM 242 CD2 PHE A 20 2.955 -5.702 0.885 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.152 -3.066 1.006 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.641 -5.395 1.183 1.00 0.00 C ATOM 245 CZ PHE A 20 1.239 -4.075 1.242 1.00 0.00 C ATOM 0 H PHE A 20 6.508 -2.709 1.498 1.00 0.00 H new ATOM 0 HA PHE A 20 6.071 -5.518 2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.628 -4.445 -0.536 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.367 -6.084 0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.174 -2.586 0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.264 -6.736 0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.840 -2.033 1.054 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.930 -6.186 1.369 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.212 -3.832 1.472 1.00 0.00 H new ATOM 255 N SER A 21 8.359 -6.028 1.502 1.00 0.00 N ATOM 256 CA SER A 21 9.741 -6.313 1.135 1.00 0.00 C ATOM 257 C SER A 21 9.852 -6.644 -0.350 1.00 0.00 C ATOM 258 O SER A 21 10.827 -6.280 -1.007 1.00 0.00 O ATOM 259 CB SER A 21 10.283 -7.475 1.970 1.00 0.00 C ATOM 260 OG SER A 21 11.633 -7.753 1.642 1.00 0.00 O ATOM 0 H SER A 21 7.948 -6.698 2.152 1.00 0.00 H new ATOM 0 HA SER A 21 10.335 -5.422 1.336 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.206 -7.232 3.030 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.674 -8.363 1.801 1.00 0.00 H new ATOM 0 HG SER A 21 11.956 -8.498 2.190 1.00 0.00 H new ATOM 266 N SER A 22 8.845 -7.338 -0.872 1.00 0.00 N ATOM 267 CA SER A 22 8.830 -7.722 -2.278 1.00 0.00 C ATOM 268 C SER A 22 7.976 -6.758 -3.096 1.00 0.00 C ATOM 269 O SER A 22 7.061 -6.122 -2.572 1.00 0.00 O ATOM 270 CB SER A 22 8.299 -9.149 -2.433 1.00 0.00 C ATOM 271 OG SER A 22 8.096 -9.472 -3.798 1.00 0.00 O ATOM 0 H SER A 22 8.030 -7.645 -0.342 1.00 0.00 H new ATOM 0 HA SER A 22 9.853 -7.680 -2.651 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.004 -9.853 -1.990 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.361 -9.252 -1.888 1.00 0.00 H new ATOM 0 HG SER A 22 7.194 -9.835 -3.918 1.00 0.00 H new ATOM 277 N LYS A 23 8.282 -6.654 -4.385 1.00 0.00 N ATOM 278 CA LYS A 23 7.543 -5.770 -5.278 1.00 0.00 C ATOM 279 C LYS A 23 6.220 -6.402 -5.699 1.00 0.00 C ATOM 280 O LYS A 23 5.260 -5.701 -6.017 1.00 0.00 O ATOM 281 CB LYS A 23 8.382 -5.445 -6.516 1.00 0.00 C ATOM 282 CG LYS A 23 7.759 -4.389 -7.413 1.00 0.00 C ATOM 283 CD LYS A 23 8.365 -4.413 -8.806 1.00 0.00 C ATOM 284 CE LYS A 23 7.647 -3.454 -9.743 1.00 0.00 C ATOM 285 NZ LYS A 23 8.249 -2.092 -9.711 1.00 0.00 N ATOM 0 H LYS A 23 9.037 -7.172 -4.835 1.00 0.00 H new ATOM 0 HA LYS A 23 7.329 -4.847 -4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.367 -5.104 -6.198 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.532 -6.358 -7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.684 -4.555 -7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.902 -3.403 -6.970 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.420 -4.146 -8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.313 -5.424 -9.209 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.685 -3.844 -10.760 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.595 -3.393 -9.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.732 -1.468 -10.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.190 -1.709 -8.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.246 -2.146 -10.002 1.00 0.00 H new ATOM 299 N SER A 24 6.178 -7.730 -5.697 1.00 0.00 N ATOM 300 CA SER A 24 4.973 -8.457 -6.081 1.00 0.00 C ATOM 301 C SER A 24 3.929 -8.404 -4.969 1.00 0.00 C ATOM 302 O SER A 24 2.758 -8.116 -5.216 1.00 0.00 O ATOM 303 CB SER A 24 5.312 -9.912 -6.408 1.00 0.00 C ATOM 304 OG SER A 24 5.426 -10.688 -5.228 1.00 0.00 O ATOM 0 H SER A 24 6.964 -8.325 -5.434 1.00 0.00 H new ATOM 0 HA SER A 24 4.558 -7.980 -6.969 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.539 -10.333 -7.050 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.247 -9.954 -6.966 1.00 0.00 H new ATOM 0 HG SER A 24 5.642 -11.614 -5.465 1.00 0.00 H new ATOM 310 N TYR A 25 4.363 -8.684 -3.745 1.00 0.00 N ATOM 311 CA TYR A 25 3.467 -8.671 -2.595 1.00 0.00 C ATOM 312 C TYR A 25 2.702 -7.354 -2.515 1.00 0.00 C ATOM 313 O TYR A 25 1.549 -7.317 -2.083 1.00 0.00 O ATOM 314 CB TYR A 25 4.257 -8.894 -1.304 1.00 0.00 C ATOM 315 CG TYR A 25 4.372 -10.348 -0.908 1.00 0.00 C ATOM 316 CD1 TYR A 25 3.268 -11.191 -0.956 1.00 0.00 C ATOM 317 CD2 TYR A 25 5.584 -10.880 -0.484 1.00 0.00 C ATOM 318 CE1 TYR A 25 3.368 -12.521 -0.595 1.00 0.00 C ATOM 319 CE2 TYR A 25 5.693 -12.208 -0.122 1.00 0.00 C ATOM 320 CZ TYR A 25 4.583 -13.025 -0.179 1.00 0.00 C ATOM 321 OH TYR A 25 4.688 -14.348 0.183 1.00 0.00 O ATOM 0 H TYR A 25 5.330 -8.923 -3.524 1.00 0.00 H new ATOM 0 HA TYR A 25 2.748 -9.481 -2.718 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.258 -8.479 -1.424 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.778 -8.343 -0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.315 -10.800 -1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.455 -10.244 -0.437 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.500 -13.162 -0.638 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.643 -12.605 0.204 1.00 0.00 H new ATOM 0 HH TYR A 25 5.611 -14.542 0.450 1.00 0.00 H new ATOM 331 N LEU A 26 3.350 -6.274 -2.937 1.00 0.00 N ATOM 332 CA LEU A 26 2.732 -4.953 -2.915 1.00 0.00 C ATOM 333 C LEU A 26 1.686 -4.822 -4.017 1.00 0.00 C ATOM 334 O LEU A 26 0.525 -4.511 -3.750 1.00 0.00 O ATOM 335 CB LEU A 26 3.798 -3.867 -3.076 1.00 0.00 C ATOM 336 CG LEU A 26 3.289 -2.483 -3.482 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.667 -1.772 -2.290 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.419 -1.652 -4.071 1.00 0.00 C ATOM 0 H LEU A 26 4.304 -6.287 -3.299 1.00 0.00 H new ATOM 0 HA LEU A 26 2.236 -4.827 -1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.337 -3.772 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.519 -4.201 -3.823 1.00 0.00 H new ATOM 0 HG LEU A 26 2.521 -2.608 -4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.311 -0.789 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.830 -2.359 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.414 -1.657 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.039 -0.670 -4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.209 -1.535 -3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.819 -2.154 -4.952 1.00 0.00 H new ATOM 350 N ILE A 27 2.105 -5.065 -5.254 1.00 0.00 N ATOM 351 CA ILE A 27 1.203 -4.978 -6.396 1.00 0.00 C ATOM 352 C ILE A 27 -0.077 -5.769 -6.147 1.00 0.00 C ATOM 353 O ILE A 27 -1.159 -5.371 -6.580 1.00 0.00 O ATOM 354 CB ILE A 27 1.872 -5.498 -7.682 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.107 -4.660 -8.016 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.883 -5.478 -8.839 1.00 0.00 C ATOM 357 CD1 ILE A 27 4.015 -5.302 -9.041 1.00 0.00 C ATOM 0 H ILE A 27 3.063 -5.324 -5.491 1.00 0.00 H new ATOM 0 HA ILE A 27 0.957 -3.924 -6.524 1.00 0.00 H new ATOM 0 HB ILE A 27 2.189 -6.528 -7.518 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.786 -3.686 -8.386 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.673 -4.482 -7.102 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.371 -5.848 -9.741 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.031 -6.114 -8.600 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.539 -4.457 -9.006 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.869 -4.652 -9.228 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.366 -6.263 -8.665 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.465 -5.455 -9.970 1.00 0.00 H new ATOM 369 N VAL A 28 0.053 -6.890 -5.445 1.00 0.00 N ATOM 370 CA VAL A 28 -1.094 -7.735 -5.135 1.00 0.00 C ATOM 371 C VAL A 28 -1.982 -7.090 -4.077 1.00 0.00 C ATOM 372 O VAL A 28 -3.207 -7.203 -4.127 1.00 0.00 O ATOM 373 CB VAL A 28 -0.649 -9.124 -4.638 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.857 -9.965 -4.252 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.183 -9.827 -5.700 1.00 0.00 C ATOM 0 H VAL A 28 0.941 -7.234 -5.080 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.661 -7.851 -6.059 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.029 -8.993 -3.751 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.523 -10.942 -3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.409 -9.465 -3.456 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.505 -10.091 -5.119 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.489 -10.807 -5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.411 -9.948 -6.606 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.068 -9.230 -5.923 1.00 0.00 H new ATOM 385 N HIS A 29 -1.357 -6.412 -3.120 1.00 0.00 N ATOM 386 CA HIS A 29 -2.091 -5.747 -2.050 1.00 0.00 C ATOM 387 C HIS A 29 -2.818 -4.513 -2.575 1.00 0.00 C ATOM 388 O HIS A 29 -4.033 -4.385 -2.421 1.00 0.00 O ATOM 389 CB HIS A 29 -1.140 -5.350 -0.920 1.00 0.00 C ATOM 390 CG HIS A 29 -1.645 -4.215 -0.083 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.572 -4.378 0.924 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.345 -2.895 -0.107 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.822 -3.207 1.483 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.090 -2.291 0.875 1.00 0.00 N ATOM 0 H HIS A 29 -0.344 -6.309 -3.064 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.832 -6.446 -1.663 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.969 -6.215 -0.279 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.176 -5.074 -1.348 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.998 -5.264 1.195 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.649 -2.408 -0.774 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.508 -3.029 2.298 1.00 0.00 H new ATOM 402 N GLN A 30 -2.068 -3.609 -3.196 1.00 0.00 N ATOM 403 CA GLN A 30 -2.642 -2.385 -3.742 1.00 0.00 C ATOM 404 C GLN A 30 -3.990 -2.662 -4.400 1.00 0.00 C ATOM 405 O GLN A 30 -4.833 -1.772 -4.509 1.00 0.00 O ATOM 406 CB GLN A 30 -1.685 -1.757 -4.758 1.00 0.00 C ATOM 407 CG GLN A 30 -0.471 -1.099 -4.124 1.00 0.00 C ATOM 408 CD GLN A 30 0.372 -0.338 -5.128 1.00 0.00 C ATOM 409 OE1 GLN A 30 0.485 -0.735 -6.288 1.00 0.00 O ATOM 410 NE2 GLN A 30 0.968 0.764 -4.687 1.00 0.00 N ATOM 0 H GLN A 30 -1.062 -3.701 -3.334 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.796 -1.687 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.349 -2.527 -5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.226 -1.014 -5.343 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.800 -0.416 -3.341 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.142 -1.862 -3.645 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.847 1.056 -3.717 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.547 1.318 -5.318 1.00 0.00 H new ATOM 419 N ARG A 31 -4.186 -3.902 -4.836 1.00 0.00 N ATOM 420 CA ARG A 31 -5.431 -4.296 -5.484 1.00 0.00 C ATOM 421 C ARG A 31 -6.621 -4.071 -4.557 1.00 0.00 C ATOM 422 O ARG A 31 -7.651 -3.538 -4.971 1.00 0.00 O ATOM 423 CB ARG A 31 -5.369 -5.766 -5.905 1.00 0.00 C ATOM 424 CG ARG A 31 -4.222 -6.081 -6.851 1.00 0.00 C ATOM 425 CD ARG A 31 -4.221 -7.546 -7.258 1.00 0.00 C ATOM 426 NE ARG A 31 -5.308 -7.858 -8.182 1.00 0.00 N ATOM 427 CZ ARG A 31 -6.533 -8.191 -7.791 1.00 0.00 C ATOM 428 NH1 ARG A 31 -6.826 -8.254 -6.499 1.00 0.00 N ATOM 429 NH2 ARG A 31 -7.469 -8.460 -8.692 1.00 0.00 N ATOM 0 H ARG A 31 -3.499 -4.651 -4.752 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.561 -3.676 -6.371 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.275 -6.387 -5.014 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.309 -6.038 -6.385 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.300 -5.455 -7.740 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.275 -5.835 -6.371 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.267 -7.792 -7.724 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.311 -8.169 -6.368 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.116 -7.818 -9.183 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.110 -8.046 -5.803 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.767 -8.510 -6.201 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.248 -8.411 -9.687 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.409 -8.716 -8.390 1.00 0.00 H new ATOM 443 N ILE A 32 -6.473 -4.482 -3.302 1.00 0.00 N ATOM 444 CA ILE A 32 -7.535 -4.325 -2.316 1.00 0.00 C ATOM 445 C ILE A 32 -8.139 -2.926 -2.377 1.00 0.00 C ATOM 446 O ILE A 32 -9.300 -2.723 -2.021 1.00 0.00 O ATOM 447 CB ILE A 32 -7.022 -4.589 -0.888 1.00 0.00 C ATOM 448 CG1 ILE A 32 -6.203 -3.397 -0.389 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.192 -5.863 -0.851 1.00 0.00 C ATOM 450 CD1 ILE A 32 -5.864 -3.471 1.083 1.00 0.00 C ATOM 0 H ILE A 32 -5.628 -4.926 -2.944 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.302 -5.060 -2.559 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.879 -4.718 -0.227 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -5.279 -3.335 -0.964 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.759 -2.479 -0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -5.836 -6.036 0.165 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -6.805 -6.706 -1.170 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.339 -5.761 -1.522 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.283 -2.594 1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.784 -3.502 1.667 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.281 -4.371 1.277 1.00 0.00 H new ATOM 462 N HIS A 33 -7.343 -1.963 -2.832 1.00 0.00 N ATOM 463 CA HIS A 33 -7.800 -0.583 -2.943 1.00 0.00 C ATOM 464 C HIS A 33 -8.605 -0.377 -4.222 1.00 0.00 C ATOM 465 O HIS A 33 -9.800 -0.084 -4.177 1.00 0.00 O ATOM 466 CB HIS A 33 -6.608 0.375 -2.917 1.00 0.00 C ATOM 467 CG HIS A 33 -5.919 0.439 -1.588 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.540 0.882 -0.440 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.656 0.111 -1.229 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.689 0.825 0.568 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.538 0.360 0.116 1.00 0.00 N ATOM 0 H HIS A 33 -6.379 -2.113 -3.129 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.446 -0.371 -2.091 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.888 0.067 -3.676 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.949 1.374 -3.188 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.885 -0.275 -1.879 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.898 1.110 1.588 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.698 0.210 0.675 1.00 0.00 H new