USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 154:sc= 0.00281 (180deg=-0.505) USER MOD Set 2.1: A 13 CYS SG : rot 110:sc= -0.885 USER MOD Set 2.2: A 16 CYS SG : rot -58:sc= -0.946 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.24 K(o=-4,f=-6.9) USER MOD Set 2.4: A 33 HIS :FLIP no HE2:sc= -1.89 F(o=-5.3!,f=-4) USER MOD Single : A 14 SER OG : rot -53:sc= 0.758 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc=-0.00401 K(o=-0.004,f=-0.8) USER MOD Single : A 25 GLN : amide:sc= -0.511 K(o=-0.51,f=-2.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.284 K(o=-0.28,f=-3.2!) USER MOD Single : A 32 THR OG1 : rot -34:sc= 0.0721 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.156 10.923 5.323 1.00 0.00 N ATOM 96 CA PRO A 10 1.117 10.711 3.873 1.00 0.00 C ATOM 97 C PRO A 10 1.583 9.314 3.479 1.00 0.00 C ATOM 98 O PRO A 10 1.653 8.982 2.296 1.00 0.00 O ATOM 99 CB PRO A 10 2.083 11.769 3.334 1.00 0.00 C ATOM 100 CG PRO A 10 3.020 12.036 4.461 1.00 0.00 C ATOM 101 CD PRO A 10 2.212 11.870 5.719 1.00 0.00 C ATOM 0 HA PRO A 10 0.106 10.796 3.476 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.615 11.408 2.454 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.553 12.674 3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.860 11.342 4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.435 13.042 4.394 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.817 11.478 6.537 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.795 12.819 6.057 1.00 0.00 H new ATOM 109 N TYR A 11 1.901 8.498 4.478 1.00 0.00 N ATOM 110 CA TYR A 11 2.362 7.136 4.236 1.00 0.00 C ATOM 111 C TYR A 11 1.464 6.123 4.939 1.00 0.00 C ATOM 112 O TYR A 11 1.675 5.796 6.107 1.00 0.00 O ATOM 113 CB TYR A 11 3.806 6.972 4.713 1.00 0.00 C ATOM 114 CG TYR A 11 4.768 7.953 4.082 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.150 7.824 2.752 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.295 9.009 4.815 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.029 8.718 2.172 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.173 9.909 4.243 1.00 0.00 C ATOM 119 CZ TYR A 11 6.537 9.759 2.921 1.00 0.00 C ATOM 120 OH TYR A 11 7.413 10.652 2.347 1.00 0.00 O ATOM 0 H TYR A 11 1.848 8.756 5.463 1.00 0.00 H new ATOM 0 HA TYR A 11 2.317 6.950 3.163 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.838 7.091 5.796 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.139 5.958 4.494 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.753 7.011 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.013 9.128 5.851 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.317 8.602 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.572 10.725 4.827 1.00 0.00 H new ATOM 0 HH TYR A 11 7.675 11.325 3.010 1.00 0.00 H new ATOM 130 N GLU A 12 0.462 5.629 4.218 1.00 0.00 N ATOM 131 CA GLU A 12 -0.469 4.654 4.773 1.00 0.00 C ATOM 132 C GLU A 12 -0.085 3.237 4.355 1.00 0.00 C ATOM 133 O GLU A 12 0.325 3.003 3.217 1.00 0.00 O ATOM 134 CB GLU A 12 -1.897 4.962 4.319 1.00 0.00 C ATOM 135 CG GLU A 12 -2.856 3.796 4.491 1.00 0.00 C ATOM 136 CD GLU A 12 -2.912 2.902 3.268 1.00 0.00 C ATOM 137 OE1 GLU A 12 -1.952 2.928 2.470 1.00 0.00 O ATOM 138 OE2 GLU A 12 -3.916 2.176 3.108 1.00 0.00 O ATOM 0 H GLU A 12 0.275 5.888 3.249 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.420 4.720 5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.272 5.816 4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.880 5.256 3.269 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.552 3.205 5.355 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.854 4.179 4.702 1.00 0.00 H new ATOM 145 N CYS A 13 -0.222 2.295 5.282 1.00 0.00 N ATOM 146 CA CYS A 13 0.111 0.902 5.012 1.00 0.00 C ATOM 147 C CYS A 13 -1.023 0.207 4.263 1.00 0.00 C ATOM 148 O CYS A 13 -2.123 0.047 4.791 1.00 0.00 O ATOM 149 CB CYS A 13 0.401 0.162 6.320 1.00 0.00 C ATOM 150 SG CYS A 13 0.865 -1.585 6.099 1.00 0.00 S ATOM 0 H CYS A 13 -0.562 2.471 6.227 1.00 0.00 H new ATOM 0 HA CYS A 13 1.003 0.883 4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.205 0.677 6.845 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.481 0.215 6.958 1.00 0.00 H new ATOM 0 HG CYS A 13 2.123 -1.739 6.386 1.00 0.00 H new ATOM 155 N SER A 14 -0.745 -0.203 3.029 1.00 0.00 N ATOM 156 CA SER A 14 -1.742 -0.877 2.206 1.00 0.00 C ATOM 157 C SER A 14 -1.758 -2.376 2.490 1.00 0.00 C ATOM 158 O SER A 14 -1.930 -3.188 1.582 1.00 0.00 O ATOM 159 CB SER A 14 -1.459 -0.631 0.722 1.00 0.00 C ATOM 160 OG SER A 14 -2.476 -1.191 -0.090 1.00 0.00 O ATOM 0 H SER A 14 0.162 -0.080 2.578 1.00 0.00 H new ATOM 0 HA SER A 14 -2.721 -0.467 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.388 0.440 0.535 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.496 -1.066 0.455 1.00 0.00 H new ATOM 0 HG SER A 14 -2.603 -2.133 0.148 1.00 0.00 H new ATOM 166 N GLU A 15 -1.578 -2.733 3.758 1.00 0.00 N ATOM 167 CA GLU A 15 -1.571 -4.134 4.162 1.00 0.00 C ATOM 168 C GLU A 15 -2.527 -4.369 5.328 1.00 0.00 C ATOM 169 O GLU A 15 -3.213 -5.390 5.387 1.00 0.00 O ATOM 170 CB GLU A 15 -0.157 -4.568 4.554 1.00 0.00 C ATOM 171 CG GLU A 15 0.872 -4.349 3.457 1.00 0.00 C ATOM 172 CD GLU A 15 0.963 -5.521 2.499 1.00 0.00 C ATOM 173 OE1 GLU A 15 0.109 -5.612 1.593 1.00 0.00 O ATOM 174 OE2 GLU A 15 1.886 -6.347 2.656 1.00 0.00 O ATOM 0 H GLU A 15 -1.435 -2.072 4.522 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.905 -4.731 3.314 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.150 -4.018 5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.171 -5.624 4.822 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.617 -3.448 2.899 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.849 -4.178 3.909 1.00 0.00 H new ATOM 181 N CYS A 16 -2.568 -3.416 6.253 1.00 0.00 N ATOM 182 CA CYS A 16 -3.438 -3.518 7.418 1.00 0.00 C ATOM 183 C CYS A 16 -4.373 -2.314 7.505 1.00 0.00 C ATOM 184 O CYS A 16 -5.537 -2.445 7.880 1.00 0.00 O ATOM 185 CB CYS A 16 -2.604 -3.623 8.696 1.00 0.00 C ATOM 186 SG CYS A 16 -1.527 -2.187 9.002 1.00 0.00 S ATOM 0 H CYS A 16 -2.008 -2.564 6.218 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.042 -4.419 7.312 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.275 -3.748 9.546 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.988 -4.521 8.642 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.729 -2.020 7.990 1.00 0.00 H new ATOM 191 N GLY A 17 -3.852 -1.141 7.156 1.00 0.00 N ATOM 192 CA GLY A 17 -4.653 0.068 7.201 1.00 0.00 C ATOM 193 C GLY A 17 -4.112 1.085 8.187 1.00 0.00 C ATOM 194 O GLY A 17 -4.851 1.937 8.681 1.00 0.00 O ATOM 0 H GLY A 17 -2.890 -1.007 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.689 0.514 6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.677 -0.188 7.473 1.00 0.00 H new ATOM 198 N LYS A 18 -2.818 0.997 8.475 1.00 0.00 N ATOM 199 CA LYS A 18 -2.177 1.915 9.408 1.00 0.00 C ATOM 200 C LYS A 18 -1.617 3.131 8.677 1.00 0.00 C ATOM 201 O LYS A 18 -1.652 3.199 7.448 1.00 0.00 O ATOM 202 CB LYS A 18 -1.055 1.203 10.168 1.00 0.00 C ATOM 203 CG LYS A 18 -1.554 0.308 11.289 1.00 0.00 C ATOM 204 CD LYS A 18 -0.407 -0.403 11.987 1.00 0.00 C ATOM 205 CE LYS A 18 -0.804 -0.870 13.379 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.753 -2.016 13.330 1.00 0.00 N ATOM 0 H LYS A 18 -2.192 0.298 8.075 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.930 2.255 10.119 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.475 0.603 9.466 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.378 1.950 10.584 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.108 0.905 12.013 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.249 -0.429 10.886 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.092 -1.260 11.391 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.449 0.268 12.058 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.089 -1.161 13.933 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.261 -0.043 13.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.999 -2.305 14.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.616 -1.731 12.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.308 -2.814 12.833 1.00 0.00 H new ATOM 220 N ALA A 19 -1.099 4.088 9.439 1.00 0.00 N ATOM 221 CA ALA A 19 -0.528 5.299 8.863 1.00 0.00 C ATOM 222 C ALA A 19 0.661 5.790 9.682 1.00 0.00 C ATOM 223 O ALA A 19 0.601 5.844 10.911 1.00 0.00 O ATOM 224 CB ALA A 19 -1.588 6.387 8.764 1.00 0.00 C ATOM 0 H ALA A 19 -1.063 4.048 10.458 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.172 5.061 7.861 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.148 7.286 8.332 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.405 6.042 8.130 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.971 6.613 9.759 1.00 0.00 H new ATOM 230 N PHE A 20 1.741 6.145 8.995 1.00 0.00 N ATOM 231 CA PHE A 20 2.945 6.629 9.659 1.00 0.00 C ATOM 232 C PHE A 20 3.316 8.024 9.165 1.00 0.00 C ATOM 233 O PHE A 20 2.694 8.554 8.245 1.00 0.00 O ATOM 234 CB PHE A 20 4.109 5.665 9.419 1.00 0.00 C ATOM 235 CG PHE A 20 3.816 4.254 9.844 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.954 3.459 9.106 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.403 3.724 10.982 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.683 2.160 9.495 1.00 0.00 C ATOM 239 CE2 PHE A 20 4.136 2.426 11.375 1.00 0.00 C ATOM 240 CZ PHE A 20 3.274 1.644 10.631 1.00 0.00 C ATOM 0 H PHE A 20 1.807 6.107 7.978 1.00 0.00 H new ATOM 0 HA PHE A 20 2.742 6.683 10.729 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.363 5.671 8.359 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.985 6.024 9.959 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.489 3.858 8.217 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.076 4.332 11.568 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.010 1.550 8.911 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.601 2.024 12.263 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.063 0.630 10.938 1.00 0.00 H new ATOM 250 N ASN A 21 4.333 8.614 9.784 1.00 0.00 N ATOM 251 CA ASN A 21 4.787 9.949 9.408 1.00 0.00 C ATOM 252 C ASN A 21 5.965 9.871 8.442 1.00 0.00 C ATOM 253 O ASN A 21 6.005 10.582 7.438 1.00 0.00 O ATOM 254 CB ASN A 21 5.185 10.744 10.653 1.00 0.00 C ATOM 255 CG ASN A 21 5.168 12.241 10.413 1.00 0.00 C ATOM 256 OD1 ASN A 21 5.876 12.750 9.544 1.00 0.00 O ATOM 257 ND2 ASN A 21 4.356 12.954 11.185 1.00 0.00 N ATOM 0 H ASN A 21 4.859 8.189 10.548 1.00 0.00 H new ATOM 0 HA ASN A 21 3.963 10.459 8.908 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.504 10.502 11.469 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.183 10.441 10.971 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.301 13.966 11.070 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.787 12.490 11.893 1.00 0.00 H new ATOM 264 N ARG A 22 6.921 9.002 8.752 1.00 0.00 N ATOM 265 CA ARG A 22 8.100 8.831 7.912 1.00 0.00 C ATOM 266 C ARG A 22 7.966 7.592 7.032 1.00 0.00 C ATOM 267 O ARG A 22 7.673 6.500 7.520 1.00 0.00 O ATOM 268 CB ARG A 22 9.358 8.723 8.777 1.00 0.00 C ATOM 269 CG ARG A 22 9.868 10.063 9.281 1.00 0.00 C ATOM 270 CD ARG A 22 10.618 9.915 10.595 1.00 0.00 C ATOM 271 NE ARG A 22 11.441 11.084 10.890 1.00 0.00 N ATOM 272 CZ ARG A 22 12.559 11.380 10.236 1.00 0.00 C ATOM 273 NH1 ARG A 22 12.984 10.596 9.255 1.00 0.00 N ATOM 274 NH2 ARG A 22 13.254 12.462 10.563 1.00 0.00 N ATOM 0 H ARG A 22 6.902 8.405 9.579 1.00 0.00 H new ATOM 0 HA ARG A 22 8.185 9.705 7.267 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.147 8.080 9.631 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.145 8.238 8.200 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.525 10.508 8.534 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.029 10.746 9.415 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.904 9.761 11.404 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.250 9.028 10.554 1.00 0.00 H new ATOM 0 HE ARG A 22 11.141 11.708 11.639 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.452 9.763 9.001 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.843 10.825 8.754 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.930 13.068 11.317 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.112 12.688 10.060 1.00 0.00 H new ATOM 288 N LYS A 23 8.183 7.768 5.733 1.00 0.00 N ATOM 289 CA LYS A 23 8.087 6.666 4.784 1.00 0.00 C ATOM 290 C LYS A 23 8.792 5.424 5.321 1.00 0.00 C ATOM 291 O LYS A 23 8.197 4.350 5.409 1.00 0.00 O ATOM 292 CB LYS A 23 8.695 7.069 3.439 1.00 0.00 C ATOM 293 CG LYS A 23 8.620 5.977 2.386 1.00 0.00 C ATOM 294 CD LYS A 23 9.722 6.125 1.350 1.00 0.00 C ATOM 295 CE LYS A 23 9.290 7.026 0.202 1.00 0.00 C ATOM 296 NZ LYS A 23 9.380 8.467 0.564 1.00 0.00 N ATOM 0 H LYS A 23 8.427 8.665 5.313 1.00 0.00 H new ATOM 0 HA LYS A 23 7.032 6.432 4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.181 7.956 3.068 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.738 7.346 3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.699 5.001 2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.649 6.012 1.893 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.614 6.537 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.992 5.143 0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.916 6.830 -0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.265 6.786 -0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.515 9.034 -0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.502 8.761 1.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.186 8.614 1.205 1.00 0.00 H new ATOM 310 N ASP A 24 10.062 5.578 5.679 1.00 0.00 N ATOM 311 CA ASP A 24 10.847 4.470 6.209 1.00 0.00 C ATOM 312 C ASP A 24 10.046 3.681 7.241 1.00 0.00 C ATOM 313 O ASP A 24 9.916 2.462 7.139 1.00 0.00 O ATOM 314 CB ASP A 24 12.141 4.988 6.838 1.00 0.00 C ATOM 315 CG ASP A 24 13.079 3.867 7.241 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.429 3.044 6.369 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.463 3.813 8.428 1.00 0.00 O ATOM 0 H ASP A 24 10.570 6.460 5.612 1.00 0.00 H new ATOM 0 HA ASP A 24 11.095 3.805 5.382 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.648 5.645 6.131 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.900 5.589 7.715 1.00 0.00 H new ATOM 322 N GLN A 25 9.513 4.387 8.233 1.00 0.00 N ATOM 323 CA GLN A 25 8.727 3.752 9.284 1.00 0.00 C ATOM 324 C GLN A 25 7.740 2.749 8.696 1.00 0.00 C ATOM 325 O GLN A 25 7.657 1.606 9.146 1.00 0.00 O ATOM 326 CB GLN A 25 7.976 4.808 10.097 1.00 0.00 C ATOM 327 CG GLN A 25 8.888 5.709 10.914 1.00 0.00 C ATOM 328 CD GLN A 25 9.714 4.940 11.926 1.00 0.00 C ATOM 329 OE1 GLN A 25 9.436 3.776 12.216 1.00 0.00 O ATOM 330 NE2 GLN A 25 10.737 5.588 12.470 1.00 0.00 N ATOM 0 H GLN A 25 9.611 5.398 8.331 1.00 0.00 H new ATOM 0 HA GLN A 25 9.412 3.217 9.941 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.384 5.423 9.419 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.277 4.309 10.768 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.555 6.250 10.242 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.286 6.454 11.433 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.931 6.552 12.200 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.329 5.122 13.157 1.00 0.00 H new ATOM 339 N LEU A 26 6.992 3.185 7.688 1.00 0.00 N ATOM 340 CA LEU A 26 6.009 2.326 7.037 1.00 0.00 C ATOM 341 C LEU A 26 6.684 1.123 6.385 1.00 0.00 C ATOM 342 O LEU A 26 6.238 -0.014 6.546 1.00 0.00 O ATOM 343 CB LEU A 26 5.227 3.116 5.987 1.00 0.00 C ATOM 344 CG LEU A 26 4.389 2.290 5.011 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.211 1.650 5.729 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.905 3.156 3.857 1.00 0.00 C ATOM 0 H LEU A 26 7.048 4.128 7.304 1.00 0.00 H new ATOM 0 HA LEU A 26 5.319 1.964 7.799 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.566 3.812 6.503 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.933 3.715 5.412 1.00 0.00 H new ATOM 0 HG LEU A 26 5.016 1.497 4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.626 1.066 5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.579 0.997 6.520 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.583 2.428 6.163 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.310 2.551 3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.294 3.971 4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.763 3.567 3.326 1.00 0.00 H new ATOM 358 N ILE A 27 7.762 1.381 5.652 1.00 0.00 N ATOM 359 CA ILE A 27 8.500 0.319 4.980 1.00 0.00 C ATOM 360 C ILE A 27 8.895 -0.782 5.959 1.00 0.00 C ATOM 361 O ILE A 27 8.601 -1.957 5.740 1.00 0.00 O ATOM 362 CB ILE A 27 9.770 0.861 4.297 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.403 1.934 3.269 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.540 -0.272 3.636 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.601 2.664 2.704 1.00 0.00 C ATOM 0 H ILE A 27 8.143 2.316 5.509 1.00 0.00 H new ATOM 0 HA ILE A 27 7.836 -0.094 4.221 1.00 0.00 H new ATOM 0 HB ILE A 27 10.408 1.314 5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.852 1.469 2.451 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.733 2.657 3.734 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.435 0.127 3.158 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.827 -1.005 4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.910 -0.751 2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.266 3.409 1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.140 3.158 3.512 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.261 1.952 2.210 1.00 0.00 H new ATOM 377 N SER A 28 9.561 -0.392 7.042 1.00 0.00 N ATOM 378 CA SER A 28 9.997 -1.346 8.055 1.00 0.00 C ATOM 379 C SER A 28 8.806 -2.096 8.644 1.00 0.00 C ATOM 380 O SER A 28 8.887 -3.293 8.921 1.00 0.00 O ATOM 381 CB SER A 28 10.762 -0.626 9.167 1.00 0.00 C ATOM 382 OG SER A 28 11.250 -1.546 10.128 1.00 0.00 O ATOM 0 H SER A 28 9.810 0.577 7.240 1.00 0.00 H new ATOM 0 HA SER A 28 10.658 -2.069 7.578 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.594 -0.068 8.738 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.108 0.099 9.652 1.00 0.00 H new ATOM 0 HG SER A 28 11.736 -1.061 10.827 1.00 0.00 H new ATOM 388 N HIS A 29 7.701 -1.383 8.833 1.00 0.00 N ATOM 389 CA HIS A 29 6.491 -1.980 9.389 1.00 0.00 C ATOM 390 C HIS A 29 5.920 -3.031 8.442 1.00 0.00 C ATOM 391 O HIS A 29 5.588 -4.140 8.859 1.00 0.00 O ATOM 392 CB HIS A 29 5.444 -0.901 9.664 1.00 0.00 C ATOM 393 CG HIS A 29 4.046 -1.431 9.749 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.609 -2.239 10.777 1.00 0.00 N ATOM 395 CD2 HIS A 29 2.984 -1.262 8.927 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.338 -2.546 10.582 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.935 -1.965 9.467 1.00 0.00 N ATOM 0 H HIS A 29 7.618 -0.391 8.610 1.00 0.00 H new ATOM 0 HA HIS A 29 6.754 -2.467 10.328 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.690 -0.397 10.599 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.492 -0.150 8.875 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.965 -0.682 8.016 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.732 -3.167 11.226 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.997 -2.028 9.071 1.00 0.00 H new ATOM 405 N GLN A 30 5.807 -2.673 7.167 1.00 0.00 N ATOM 406 CA GLN A 30 5.274 -3.585 6.162 1.00 0.00 C ATOM 407 C GLN A 30 5.964 -4.942 6.238 1.00 0.00 C ATOM 408 O GLN A 30 5.403 -5.958 5.826 1.00 0.00 O ATOM 409 CB GLN A 30 5.444 -2.991 4.762 1.00 0.00 C ATOM 410 CG GLN A 30 4.458 -1.877 4.450 1.00 0.00 C ATOM 411 CD GLN A 30 4.781 -1.157 3.156 1.00 0.00 C ATOM 412 OE1 GLN A 30 5.760 -0.415 3.072 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.958 -1.373 2.137 1.00 0.00 N ATOM 0 H GLN A 30 6.077 -1.758 6.806 1.00 0.00 H new ATOM 0 HA GLN A 30 4.212 -3.726 6.363 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.459 -2.606 4.661 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.329 -3.784 4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.453 -2.294 4.388 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.456 -1.159 5.270 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.158 -1.996 2.250 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.125 -0.916 1.241 1.00 0.00 H new ATOM 422 N ARG A 31 7.183 -4.952 6.767 1.00 0.00 N ATOM 423 CA ARG A 31 7.950 -6.185 6.896 1.00 0.00 C ATOM 424 C ARG A 31 7.185 -7.218 7.718 1.00 0.00 C ATOM 425 O ARG A 31 7.292 -8.422 7.479 1.00 0.00 O ATOM 426 CB ARG A 31 9.306 -5.902 7.546 1.00 0.00 C ATOM 427 CG ARG A 31 10.177 -4.947 6.747 1.00 0.00 C ATOM 428 CD ARG A 31 11.424 -4.550 7.521 1.00 0.00 C ATOM 429 NE ARG A 31 12.342 -3.755 6.710 1.00 0.00 N ATOM 430 CZ ARG A 31 13.104 -4.266 5.750 1.00 0.00 C ATOM 431 NH1 ARG A 31 13.057 -5.564 5.481 1.00 0.00 N ATOM 432 NH2 ARG A 31 13.915 -3.478 5.055 1.00 0.00 N ATOM 0 H ARG A 31 7.661 -4.120 7.113 1.00 0.00 H new ATOM 0 HA ARG A 31 8.111 -6.589 5.897 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.143 -5.486 8.540 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.840 -6.843 7.678 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.465 -5.416 5.806 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.604 -4.054 6.495 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.136 -3.981 8.405 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.934 -5.447 7.871 1.00 0.00 H new ATOM 0 HE ARG A 31 12.401 -2.753 6.891 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.434 -6.173 6.012 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.644 -5.953 4.743 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.953 -2.479 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.500 -3.871 4.318 1.00 0.00 H new ATOM 446 N THR A 32 6.413 -6.740 8.689 1.00 0.00 N ATOM 447 CA THR A 32 5.632 -7.621 9.548 1.00 0.00 C ATOM 448 C THR A 32 4.538 -8.331 8.758 1.00 0.00 C ATOM 449 O THR A 32 3.993 -9.342 9.203 1.00 0.00 O ATOM 450 CB THR A 32 4.987 -6.844 10.711 1.00 0.00 C ATOM 451 OG1 THR A 32 4.455 -7.759 11.675 1.00 0.00 O ATOM 452 CG2 THR A 32 3.880 -5.932 10.205 1.00 0.00 C ATOM 0 H THR A 32 6.312 -5.747 8.900 1.00 0.00 H new ATOM 0 HA THR A 32 6.322 -8.361 9.953 1.00 0.00 H new ATOM 0 HB THR A 32 5.756 -6.229 11.179 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.116 -8.556 11.217 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.440 -5.394 11.044 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.294 -5.218 9.493 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.112 -6.530 9.714 1.00 0.00 H new ATOM 460 N HIS A 33 4.221 -7.796 7.583 1.00 0.00 N ATOM 461 CA HIS A 33 3.192 -8.380 6.730 1.00 0.00 C ATOM 462 C HIS A 33 3.804 -9.360 5.734 1.00 0.00 C ATOM 463 O HIS A 33 3.325 -10.484 5.580 1.00 0.00 O ATOM 464 CB HIS A 33 2.436 -7.281 5.982 1.00 0.00 C ATOM 465 CG HIS A 33 1.640 -6.384 6.880 1.00 0.00 C ATOM 466 ND1 HIS A 33 1.663 -5.040 7.034 1.00 0.00 N flip ATOM 467 CD2 HIS A 33 0.685 -6.853 7.757 1.00 0.00 C flip ATOM 468 CE1 HIS A 33 0.730 -4.724 7.991 1.00 0.00 C flip ATOM 469 NE2 HIS A 33 0.154 -5.835 8.411 1.00 0.00 N flip ATOM 0 H HIS A 33 4.662 -6.960 7.200 1.00 0.00 H new ATOM 0 HA HIS A 33 2.493 -8.924 7.366 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.150 -6.678 5.420 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.766 -7.742 5.256 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.262 -4.384 6.533 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.413 -7.890 7.889 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.504 -3.728 8.343 1.00 0.00 H new