USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.163 K(o=-0.16,f=-2.3!) USER MOD Set 2.1: A 15 CYS SG : rot 18:sc= -1.6 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.152 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.38 K(o=-3.4,f=-5.1) USER MOD Set 2.4: A 32 GLN : amide:sc= 0 X(o=-3.4,f=-3.4) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.264 X(o=-3.4,f=-3.7) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.41 F(o=-2.1!,f=-0.41) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.611 F(o=-1.9,f=-0.61) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -73:sc= 0.358 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 10.896 -1.620 -1.973 1.00 0.00 N ATOM 103 CA ASN A 11 10.106 -0.983 -0.926 1.00 0.00 C ATOM 104 C ASN A 11 10.112 -1.825 0.347 1.00 0.00 C ATOM 105 O ASN A 11 9.367 -2.796 0.483 1.00 0.00 O ATOM 106 CB ASN A 11 8.668 -0.768 -1.401 1.00 0.00 C ATOM 107 CG ASN A 11 8.600 0.014 -2.699 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.666 1.336 -2.597 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 8.489 -0.565 -3.780 1.00 0.00 N flip ATOM 0 HA ASN A 11 10.556 -0.015 -0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.184 -1.735 -1.537 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.109 -0.237 -0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.442 -1.583 -3.811 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.444 -0.026 -4.645 1.00 0.00 H new ATOM 116 N PRO A 12 10.972 -1.445 1.304 1.00 0.00 N ATOM 117 CA PRO A 12 11.095 -2.150 2.583 1.00 0.00 C ATOM 118 C PRO A 12 9.870 -1.958 3.471 1.00 0.00 C ATOM 119 O PRO A 12 9.774 -2.547 4.548 1.00 0.00 O ATOM 120 CB PRO A 12 12.327 -1.507 3.225 1.00 0.00 C ATOM 121 CG PRO A 12 12.409 -0.151 2.614 1.00 0.00 C ATOM 122 CD PRO A 12 11.890 -0.297 1.210 1.00 0.00 C ATOM 0 HA PRO A 12 11.181 -3.228 2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.223 -1.447 4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.227 -2.087 3.023 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.814 0.567 3.177 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.435 0.216 2.614 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.375 0.604 0.876 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.696 -0.484 0.501 1.00 0.00 H new ATOM 130 N TYR A 13 8.937 -1.131 3.013 1.00 0.00 N ATOM 131 CA TYR A 13 7.719 -0.860 3.767 1.00 0.00 C ATOM 132 C TYR A 13 6.481 -1.175 2.933 1.00 0.00 C ATOM 133 O TYR A 13 6.092 -0.397 2.062 1.00 0.00 O ATOM 134 CB TYR A 13 7.687 0.602 4.216 1.00 0.00 C ATOM 135 CG TYR A 13 8.948 1.046 4.923 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.137 0.788 6.275 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.949 1.724 4.239 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.287 1.192 6.925 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.103 2.131 4.880 1.00 0.00 C ATOM 140 CZ TYR A 13 11.267 1.863 6.223 1.00 0.00 C ATOM 141 OH TYR A 13 12.415 2.268 6.866 1.00 0.00 O ATOM 0 H TYR A 13 9.001 -0.637 2.123 1.00 0.00 H new ATOM 0 HA TYR A 13 7.716 -1.503 4.647 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.526 1.237 3.345 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.836 0.751 4.881 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.372 0.263 6.827 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.823 1.937 3.188 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.418 0.984 7.977 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.872 2.656 4.333 1.00 0.00 H new ATOM 0 HH TYR A 13 13.003 2.725 6.229 1.00 0.00 H new ATOM 151 N GLU A 14 5.866 -2.321 3.208 1.00 0.00 N ATOM 152 CA GLU A 14 4.671 -2.739 2.483 1.00 0.00 C ATOM 153 C GLU A 14 3.464 -2.802 3.415 1.00 0.00 C ATOM 154 O GLU A 14 3.595 -3.113 4.599 1.00 0.00 O ATOM 155 CB GLU A 14 4.897 -4.104 1.829 1.00 0.00 C ATOM 156 CG GLU A 14 5.434 -4.017 0.410 1.00 0.00 C ATOM 157 CD GLU A 14 6.309 -5.201 0.045 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.069 -6.304 0.577 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.234 -5.022 -0.775 1.00 0.00 O ATOM 0 H GLU A 14 6.175 -2.976 3.926 1.00 0.00 H new ATOM 0 HA GLU A 14 4.470 -2.001 1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.595 -4.678 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.956 -4.653 1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.599 -3.958 -0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.008 -3.097 0.298 1.00 0.00 H new ATOM 166 N CYS A 15 2.289 -2.505 2.871 1.00 0.00 N ATOM 167 CA CYS A 15 1.057 -2.526 3.651 1.00 0.00 C ATOM 168 C CYS A 15 0.535 -3.952 3.804 1.00 0.00 C ATOM 169 O CYS A 15 0.057 -4.556 2.842 1.00 0.00 O ATOM 170 CB CYS A 15 -0.006 -1.649 2.988 1.00 0.00 C ATOM 171 SG CYS A 15 -1.409 -1.232 4.074 1.00 0.00 S ATOM 0 H CYS A 15 2.164 -2.247 1.892 1.00 0.00 H new ATOM 0 HA CYS A 15 1.277 -2.130 4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.462 -0.726 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.385 -2.161 2.104 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.074 -1.437 5.313 1.00 0.00 H new ATOM 176 N HIS A 16 0.628 -4.484 5.018 1.00 0.00 N ATOM 177 CA HIS A 16 0.164 -5.838 5.297 1.00 0.00 C ATOM 178 C HIS A 16 -1.359 -5.913 5.241 1.00 0.00 C ATOM 179 O HIS A 16 -1.944 -6.978 5.435 1.00 0.00 O ATOM 180 CB HIS A 16 0.659 -6.297 6.669 1.00 0.00 C ATOM 181 CG HIS A 16 0.179 -5.437 7.797 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.041 -4.908 8.051 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.995 -5.025 8.830 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -0.942 -4.196 9.220 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.297 -4.282 9.670 1.00 0.00 N flip ATOM 0 H HIS A 16 1.020 -3.998 5.824 1.00 0.00 H new ATOM 0 HA HIS A 16 0.571 -6.500 4.532 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.331 -7.322 6.840 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.749 -6.306 6.668 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.041 -5.271 8.936 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.746 -3.654 9.695 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.654 -3.848 10.521 1.00 0.00 H new ATOM 193 N GLU A 17 -1.993 -4.775 4.975 1.00 0.00 N ATOM 194 CA GLU A 17 -3.448 -4.713 4.896 1.00 0.00 C ATOM 195 C GLU A 17 -3.932 -5.076 3.495 1.00 0.00 C ATOM 196 O GLU A 17 -4.825 -5.907 3.330 1.00 0.00 O ATOM 197 CB GLU A 17 -3.942 -3.315 5.272 1.00 0.00 C ATOM 198 CG GLU A 17 -3.505 -2.867 6.657 1.00 0.00 C ATOM 199 CD GLU A 17 -4.432 -1.826 7.253 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.491 -2.211 7.790 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.097 -0.625 7.182 1.00 0.00 O ATOM 0 H GLU A 17 -1.523 -3.885 4.811 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.856 -5.436 5.602 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.576 -2.599 4.536 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.031 -3.297 5.220 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.464 -3.732 7.318 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.495 -2.460 6.601 1.00 0.00 H new ATOM 208 N CYS A 18 -3.336 -4.446 2.488 1.00 0.00 N ATOM 209 CA CYS A 18 -3.706 -4.699 1.100 1.00 0.00 C ATOM 210 C CYS A 18 -2.541 -5.316 0.331 1.00 0.00 C ATOM 211 O CYS A 18 -2.709 -6.300 -0.387 1.00 0.00 O ATOM 212 CB CYS A 18 -4.149 -3.401 0.423 1.00 0.00 C ATOM 213 SG CYS A 18 -2.901 -2.074 0.471 1.00 0.00 S ATOM 0 H CYS A 18 -2.594 -3.756 2.607 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.537 -5.405 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.399 -3.613 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.060 -3.046 0.904 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.516 -1.885 1.698 1.00 0.00 H new ATOM 218 N GLY A 19 -1.359 -4.728 0.488 1.00 0.00 N ATOM 219 CA GLY A 19 -0.183 -5.232 -0.198 1.00 0.00 C ATOM 220 C GLY A 19 0.569 -4.144 -0.937 1.00 0.00 C ATOM 221 O GLY A 19 1.293 -4.418 -1.894 1.00 0.00 O ATOM 0 H GLY A 19 -1.195 -3.912 1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.483 -5.701 0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.482 -6.006 -0.904 1.00 0.00 H new ATOM 225 N LYS A 20 0.396 -2.903 -0.495 1.00 0.00 N ATOM 226 CA LYS A 20 1.063 -1.767 -1.121 1.00 0.00 C ATOM 227 C LYS A 20 2.531 -1.705 -0.711 1.00 0.00 C ATOM 228 O LYS A 20 2.970 -2.439 0.174 1.00 0.00 O ATOM 229 CB LYS A 20 0.360 -0.462 -0.739 1.00 0.00 C ATOM 230 CG LYS A 20 0.592 0.666 -1.729 1.00 0.00 C ATOM 231 CD LYS A 20 -0.475 1.741 -1.609 1.00 0.00 C ATOM 232 CE LYS A 20 -0.717 2.437 -2.939 1.00 0.00 C ATOM 233 NZ LYS A 20 0.225 3.570 -3.153 1.00 0.00 N ATOM 0 H LYS A 20 -0.201 -2.658 0.295 1.00 0.00 H new ATOM 0 HA LYS A 20 1.011 -1.897 -2.202 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.711 -0.647 -0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.706 -0.147 0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.574 1.106 -1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.595 0.266 -2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.405 1.294 -1.256 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.171 2.475 -0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.609 1.717 -3.750 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.742 2.806 -2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.027 4.018 -4.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.105 4.270 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.203 3.215 -3.145 1.00 0.00 H new ATOM 247 N ALA A 21 3.285 -0.823 -1.359 1.00 0.00 N ATOM 248 CA ALA A 21 4.702 -0.662 -1.059 1.00 0.00 C ATOM 249 C ALA A 21 5.088 0.812 -1.004 1.00 0.00 C ATOM 250 O ALA A 21 4.560 1.631 -1.756 1.00 0.00 O ATOM 251 CB ALA A 21 5.546 -1.393 -2.093 1.00 0.00 C ATOM 0 H ALA A 21 2.938 -0.209 -2.096 1.00 0.00 H new ATOM 0 HA ALA A 21 4.892 -1.096 -0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.602 -1.265 -1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.298 -2.454 -2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.343 -0.984 -3.083 1.00 0.00 H new ATOM 257 N PHE A 22 6.013 1.143 -0.108 1.00 0.00 N ATOM 258 CA PHE A 22 6.468 2.520 0.046 1.00 0.00 C ATOM 259 C PHE A 22 7.974 2.570 0.291 1.00 0.00 C ATOM 260 O PHE A 22 8.568 1.605 0.770 1.00 0.00 O ATOM 261 CB PHE A 22 5.729 3.197 1.202 1.00 0.00 C ATOM 262 CG PHE A 22 4.240 3.009 1.154 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.674 1.781 1.458 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.406 4.059 0.805 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.304 1.605 1.414 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.035 3.888 0.760 1.00 0.00 C ATOM 267 CZ PHE A 22 1.483 2.660 1.066 1.00 0.00 C ATOM 0 H PHE A 22 6.461 0.477 0.521 1.00 0.00 H new ATOM 0 HA PHE A 22 6.250 3.055 -0.878 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.107 2.802 2.145 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.953 4.264 1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.310 0.953 1.732 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.832 5.022 0.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.875 0.643 1.652 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.396 4.714 0.486 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.412 2.525 1.033 1.00 0.00 H new ATOM 277 N SER A 23 8.584 3.703 -0.043 1.00 0.00 N ATOM 278 CA SER A 23 10.020 3.879 0.136 1.00 0.00 C ATOM 279 C SER A 23 10.366 4.061 1.611 1.00 0.00 C ATOM 280 O SER A 23 11.251 3.388 2.140 1.00 0.00 O ATOM 281 CB SER A 23 10.512 5.084 -0.667 1.00 0.00 C ATOM 282 OG SER A 23 10.133 4.979 -2.028 1.00 0.00 O ATOM 0 H SER A 23 8.106 4.512 -0.439 1.00 0.00 H new ATOM 0 HA SER A 23 10.519 2.981 -0.228 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.102 6.000 -0.242 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.597 5.156 -0.593 1.00 0.00 H new ATOM 0 HG SER A 23 10.458 5.762 -2.519 1.00 0.00 H new ATOM 288 N ARG A 24 9.660 4.975 2.269 1.00 0.00 N ATOM 289 CA ARG A 24 9.892 5.247 3.683 1.00 0.00 C ATOM 290 C ARG A 24 8.760 4.686 4.537 1.00 0.00 C ATOM 291 O ARG A 24 7.645 4.484 4.056 1.00 0.00 O ATOM 292 CB ARG A 24 10.025 6.753 3.919 1.00 0.00 C ATOM 293 CG ARG A 24 10.810 7.472 2.834 1.00 0.00 C ATOM 294 CD ARG A 24 11.541 8.685 3.387 1.00 0.00 C ATOM 295 NE ARG A 24 12.736 9.005 2.610 1.00 0.00 N ATOM 296 CZ ARG A 24 13.378 10.165 2.694 1.00 0.00 C ATOM 297 NH1 ARG A 24 12.943 11.110 3.516 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.458 10.382 1.955 1.00 0.00 N ATOM 0 H ARG A 24 8.923 5.539 1.846 1.00 0.00 H new ATOM 0 HA ARG A 24 10.821 4.757 3.974 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.029 7.191 3.986 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.512 6.920 4.880 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.529 6.785 2.387 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.132 7.785 2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.869 9.543 3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.822 8.498 4.423 1.00 0.00 H new ATOM 0 HE ARG A 24 13.097 8.299 1.968 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.113 10.947 4.086 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.438 12.000 3.578 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.796 9.658 1.321 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.950 11.273 2.020 1.00 0.00 H new ATOM 312 N LYS A 25 9.054 4.434 5.809 1.00 0.00 N ATOM 313 CA LYS A 25 8.061 3.897 6.732 1.00 0.00 C ATOM 314 C LYS A 25 6.820 4.782 6.772 1.00 0.00 C ATOM 315 O LYS A 25 5.696 4.298 6.631 1.00 0.00 O ATOM 316 CB LYS A 25 8.657 3.772 8.136 1.00 0.00 C ATOM 317 CG LYS A 25 7.684 3.216 9.162 1.00 0.00 C ATOM 318 CD LYS A 25 7.377 1.751 8.903 1.00 0.00 C ATOM 319 CE LYS A 25 6.648 1.118 10.079 1.00 0.00 C ATOM 320 NZ LYS A 25 5.752 0.011 9.644 1.00 0.00 N ATOM 0 H LYS A 25 9.972 4.593 6.224 1.00 0.00 H new ATOM 0 HA LYS A 25 7.769 2.909 6.378 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.535 3.127 8.093 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.998 4.753 8.466 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.104 3.329 10.162 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.759 3.792 9.137 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.768 1.659 8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.305 1.211 8.716 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.376 0.736 10.795 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.062 1.878 10.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.273 -0.395 10.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.041 0.380 8.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.315 -0.727 9.174 1.00 0.00 H new ATOM 334 N TYR A 26 7.029 6.079 6.963 1.00 0.00 N ATOM 335 CA TYR A 26 5.926 7.031 7.023 1.00 0.00 C ATOM 336 C TYR A 26 5.057 6.936 5.773 1.00 0.00 C ATOM 337 O TYR A 26 3.829 6.955 5.855 1.00 0.00 O ATOM 338 CB TYR A 26 6.462 8.455 7.177 1.00 0.00 C ATOM 339 CG TYR A 26 6.637 9.182 5.863 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.802 9.042 5.118 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.638 10.011 5.366 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.966 9.704 3.917 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.794 10.676 4.166 1.00 0.00 C ATOM 344 CZ TYR A 26 6.959 10.520 3.445 1.00 0.00 C ATOM 345 OH TYR A 26 7.118 11.183 2.250 1.00 0.00 O ATOM 0 H TYR A 26 7.953 6.496 7.079 1.00 0.00 H new ATOM 0 HA TYR A 26 5.313 6.785 7.890 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.781 9.024 7.809 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.421 8.419 7.693 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.593 8.404 5.485 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.724 10.137 5.928 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.878 9.583 3.351 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.007 11.315 3.794 1.00 0.00 H new ATOM 0 HH TYR A 26 6.316 11.714 2.062 1.00 0.00 H new ATOM 355 N GLN A 27 5.704 6.832 4.616 1.00 0.00 N ATOM 356 CA GLN A 27 4.990 6.733 3.349 1.00 0.00 C ATOM 357 C GLN A 27 3.930 5.638 3.404 1.00 0.00 C ATOM 358 O GLN A 27 2.925 5.695 2.695 1.00 0.00 O ATOM 359 CB GLN A 27 5.970 6.453 2.208 1.00 0.00 C ATOM 360 CG GLN A 27 6.869 7.633 1.875 1.00 0.00 C ATOM 361 CD GLN A 27 7.313 7.638 0.426 1.00 0.00 C ATOM 362 OE1 GLN A 27 6.806 6.872 -0.394 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.265 8.505 0.101 1.00 0.00 N ATOM 0 H GLN A 27 6.720 6.814 4.530 1.00 0.00 H new ATOM 0 HA GLN A 27 4.492 7.685 3.167 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.591 5.598 2.475 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.407 6.173 1.317 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.339 8.561 2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.747 7.609 2.520 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.658 9.122 0.812 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.603 8.554 -0.860 1.00 0.00 H new ATOM 372 N LEU A 28 4.162 4.640 4.250 1.00 0.00 N ATOM 373 CA LEU A 28 3.227 3.530 4.399 1.00 0.00 C ATOM 374 C LEU A 28 2.137 3.868 5.411 1.00 0.00 C ATOM 375 O LEU A 28 0.949 3.682 5.144 1.00 0.00 O ATOM 376 CB LEU A 28 3.970 2.266 4.835 1.00 0.00 C ATOM 377 CG LEU A 28 3.127 1.200 5.535 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.919 0.833 4.688 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.967 -0.034 5.832 1.00 0.00 C ATOM 0 H LEU A 28 4.989 4.577 4.843 1.00 0.00 H new ATOM 0 HA LEU A 28 2.756 3.352 3.432 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.430 1.817 3.955 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.780 2.557 5.504 1.00 0.00 H new ATOM 0 HG LEU A 28 2.771 1.609 6.480 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.331 0.073 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.305 1.719 4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.254 0.443 3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.351 -0.782 6.330 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.353 -0.445 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.800 0.240 6.480 1.00 0.00 H new ATOM 391 N ILE A 29 2.548 4.366 6.572 1.00 0.00 N ATOM 392 CA ILE A 29 1.607 4.732 7.623 1.00 0.00 C ATOM 393 C ILE A 29 0.501 5.632 7.080 1.00 0.00 C ATOM 394 O ILE A 29 -0.681 5.399 7.329 1.00 0.00 O ATOM 395 CB ILE A 29 2.314 5.451 8.787 1.00 0.00 C ATOM 396 CG1 ILE A 29 2.976 4.433 9.717 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.324 6.315 9.555 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.400 4.098 9.331 1.00 0.00 C ATOM 0 H ILE A 29 3.527 4.525 6.809 1.00 0.00 H new ATOM 0 HA ILE A 29 1.170 3.805 7.993 1.00 0.00 H new ATOM 0 HB ILE A 29 3.090 6.098 8.378 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.966 4.823 10.735 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.384 3.518 9.721 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.838 6.817 10.375 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.895 7.060 8.885 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.528 5.687 9.956 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.806 3.371 10.034 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.415 3.678 8.325 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.006 5.004 9.355 1.00 0.00 H new ATOM 410 N SER A 30 0.895 6.661 6.336 1.00 0.00 N ATOM 411 CA SER A 30 -0.062 7.598 5.760 1.00 0.00 C ATOM 412 C SER A 30 -1.134 6.858 4.965 1.00 0.00 C ATOM 413 O SER A 30 -2.303 7.246 4.967 1.00 0.00 O ATOM 414 CB SER A 30 0.656 8.603 4.857 1.00 0.00 C ATOM 415 OG SER A 30 -0.263 9.506 4.267 1.00 0.00 O ATOM 0 H SER A 30 1.870 6.867 6.118 1.00 0.00 H new ATOM 0 HA SER A 30 -0.545 8.135 6.577 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.393 9.157 5.438 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.200 8.071 4.076 1.00 0.00 H new ATOM 0 HG SER A 30 0.221 10.139 3.696 1.00 0.00 H new ATOM 421 N HIS A 31 -0.727 5.791 4.284 1.00 0.00 N ATOM 422 CA HIS A 31 -1.652 4.996 3.484 1.00 0.00 C ATOM 423 C HIS A 31 -2.610 4.214 4.379 1.00 0.00 C ATOM 424 O HIS A 31 -3.822 4.231 4.168 1.00 0.00 O ATOM 425 CB HIS A 31 -0.881 4.035 2.580 1.00 0.00 C ATOM 426 CG HIS A 31 -1.747 3.003 1.925 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.522 3.266 0.815 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.957 1.701 2.229 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.172 2.170 0.466 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.847 1.206 1.308 1.00 0.00 N ATOM 0 H HIS A 31 0.237 5.457 4.270 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.235 5.677 2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.367 4.608 1.809 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.113 3.533 3.169 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.508 1.153 3.044 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.854 2.078 -0.367 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.200 0.249 1.279 1.00 0.00 H new ATOM 438 N GLN A 32 -2.057 3.531 5.375 1.00 0.00 N ATOM 439 CA GLN A 32 -2.863 2.742 6.300 1.00 0.00 C ATOM 440 C GLN A 32 -4.051 3.550 6.812 1.00 0.00 C ATOM 441 O GLN A 32 -5.088 2.989 7.167 1.00 0.00 O ATOM 442 CB GLN A 32 -2.009 2.267 7.476 1.00 0.00 C ATOM 443 CG GLN A 32 -0.753 1.521 7.055 1.00 0.00 C ATOM 444 CD GLN A 32 -0.145 0.715 8.186 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.266 1.268 9.206 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.085 -0.600 8.011 1.00 0.00 N ATOM 0 H GLN A 32 -1.055 3.508 5.563 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.243 1.873 5.762 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.724 3.129 8.079 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.611 1.618 8.112 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.992 0.854 6.227 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.017 2.236 6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.438 -1.016 7.149 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.314 -1.194 8.738 1.00 0.00 H new ATOM 455 N ARG A 33 -3.892 4.869 6.847 1.00 0.00 N ATOM 456 CA ARG A 33 -4.952 5.753 7.317 1.00 0.00 C ATOM 457 C ARG A 33 -6.279 5.417 6.644 1.00 0.00 C ATOM 458 O ARG A 33 -7.333 5.430 7.282 1.00 0.00 O ATOM 459 CB ARG A 33 -4.584 7.213 7.046 1.00 0.00 C ATOM 460 CG ARG A 33 -3.244 7.624 7.634 1.00 0.00 C ATOM 461 CD ARG A 33 -3.368 7.978 9.107 1.00 0.00 C ATOM 462 NE ARG A 33 -2.190 8.687 9.600 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.008 9.995 9.462 1.00 0.00 C ATOM 464 NH1 ARG A 33 -2.922 10.734 8.849 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.909 10.567 9.938 1.00 0.00 N ATOM 0 H ARG A 33 -3.040 5.349 6.556 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.063 5.607 8.391 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.565 7.380 5.969 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.363 7.857 7.454 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.528 6.811 7.513 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.851 8.480 7.085 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.253 8.596 9.258 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.513 7.067 9.688 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.467 8.148 10.077 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.768 10.298 8.482 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.779 11.739 8.745 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.203 10.002 10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.770 11.572 9.832 1.00 0.00 H new ATOM 479 N THR A 34 -6.221 5.117 5.350 1.00 0.00 N ATOM 480 CA THR A 34 -7.418 4.780 4.589 1.00 0.00 C ATOM 481 C THR A 34 -8.103 3.545 5.162 1.00 0.00 C ATOM 482 O THR A 34 -9.331 3.462 5.193 1.00 0.00 O ATOM 483 CB THR A 34 -7.089 4.529 3.106 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.402 3.281 2.961 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.232 5.654 2.544 1.00 0.00 C ATOM 0 H THR A 34 -5.358 5.101 4.807 1.00 0.00 H new ATOM 0 HA THR A 34 -8.091 5.634 4.664 1.00 0.00 H new ATOM 0 HB THR A 34 -8.026 4.494 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.485 3.372 3.294 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.012 5.455 1.495 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.770 6.598 2.629 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.299 5.716 3.105 1.00 0.00 H new ATOM 493 N HIS A 35 -7.302 2.586 5.615 1.00 0.00 N ATOM 494 CA HIS A 35 -7.832 1.354 6.188 1.00 0.00 C ATOM 495 C HIS A 35 -8.489 1.622 7.539 1.00 0.00 C ATOM 496 O HIS A 35 -9.546 1.072 7.846 1.00 0.00 O ATOM 497 CB HIS A 35 -6.718 0.319 6.346 1.00 0.00 C ATOM 498 CG HIS A 35 -6.302 -0.316 5.055 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.084 -1.230 4.379 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.180 -0.162 4.314 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.459 -1.612 3.280 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.302 -0.979 3.216 1.00 0.00 N ATOM 0 H HIS A 35 -6.284 2.638 5.596 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.588 0.962 5.507 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.851 0.797 6.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.051 -0.459 7.033 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.344 0.483 4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.831 -2.322 2.556 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.611 -1.080 2.472 1.00 0.00 H new