USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 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 120:sc= 0.615 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= -0.953 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.134 K(o=-5.5,f=-7.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -5.04! C(o=-5.5!,f=-6.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.52 K(o=-1.5,f=-4.8!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 28 GLN : amide:sc= -0.912 K(o=-0.91,f=-2!) USER MOD Single : A 30 GLN : amide:sc=-0.00632 K(o=-0.0063,f=-0.89) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.962 -8.060 -4.532 1.00 0.00 N ATOM 82 CA LYS A 9 -7.351 -6.655 -4.505 1.00 0.00 C ATOM 83 C LYS A 9 -6.924 -5.948 -5.788 1.00 0.00 C ATOM 84 O LYS A 9 -5.873 -6.233 -6.362 1.00 0.00 O ATOM 85 CB LYS A 9 -6.730 -5.956 -3.294 1.00 0.00 C ATOM 86 CG LYS A 9 -7.587 -6.032 -2.042 1.00 0.00 C ATOM 87 CD LYS A 9 -7.324 -7.310 -1.264 1.00 0.00 C ATOM 88 CE LYS A 9 -8.505 -7.675 -0.377 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.578 -9.141 -0.126 1.00 0.00 N ATOM 0 HA LYS A 9 -8.437 -6.606 -4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.758 -6.403 -3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.554 -4.909 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.383 -5.170 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.640 -5.983 -2.317 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.124 -8.126 -1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.431 -7.187 -0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.422 -7.148 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.430 -7.341 -0.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.396 -9.349 0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.683 -9.643 -1.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.707 -9.456 0.346 1.00 0.00 H new ATOM 103 N PRO A 10 -7.756 -5.003 -6.249 1.00 0.00 N ATOM 104 CA PRO A 10 -7.485 -4.234 -7.467 1.00 0.00 C ATOM 105 C PRO A 10 -6.322 -3.263 -7.293 1.00 0.00 C ATOM 106 O PRO A 10 -5.925 -2.579 -8.237 1.00 0.00 O ATOM 107 CB PRO A 10 -8.790 -3.469 -7.702 1.00 0.00 C ATOM 108 CG PRO A 10 -9.412 -3.359 -6.353 1.00 0.00 C ATOM 109 CD PRO A 10 -9.027 -4.611 -5.615 1.00 0.00 C ATOM 0 HA PRO A 10 -7.196 -4.877 -8.299 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.601 -2.486 -8.132 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.441 -4.000 -8.396 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.054 -2.472 -5.830 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.496 -3.269 -6.429 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.904 -4.427 -4.548 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.784 -5.388 -5.719 1.00 0.00 H new ATOM 117 N TYR A 11 -5.780 -3.209 -6.082 1.00 0.00 N ATOM 118 CA TYR A 11 -4.663 -2.320 -5.784 1.00 0.00 C ATOM 119 C TYR A 11 -3.503 -3.092 -5.163 1.00 0.00 C ATOM 120 O TYR A 11 -3.634 -3.671 -4.084 1.00 0.00 O ATOM 121 CB TYR A 11 -5.111 -1.203 -4.839 1.00 0.00 C ATOM 122 CG TYR A 11 -6.281 -0.401 -5.362 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.107 0.546 -6.364 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.560 -0.589 -4.853 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.173 1.282 -6.844 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.632 0.142 -5.328 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.434 1.076 -6.323 1.00 0.00 C ATOM 128 OH TYR A 11 -9.499 1.806 -6.798 1.00 0.00 O ATOM 0 H TYR A 11 -6.096 -3.770 -5.291 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.322 -1.879 -6.721 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.381 -1.639 -3.877 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.272 -0.531 -4.660 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.122 0.709 -6.775 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.719 -1.319 -4.073 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.020 2.015 -7.623 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.620 -0.017 -4.922 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.315 1.538 -6.326 1.00 0.00 H new ATOM 138 N SER A 12 -2.366 -3.095 -5.852 1.00 0.00 N ATOM 139 CA SER A 12 -1.182 -3.798 -5.371 1.00 0.00 C ATOM 140 C SER A 12 0.068 -2.942 -5.551 1.00 0.00 C ATOM 141 O SER A 12 0.117 -2.067 -6.416 1.00 0.00 O ATOM 142 CB SER A 12 -1.016 -5.126 -6.112 1.00 0.00 C ATOM 143 OG SER A 12 -1.036 -4.933 -7.516 1.00 0.00 O ATOM 0 H SER A 12 -2.240 -2.619 -6.745 1.00 0.00 H new ATOM 0 HA SER A 12 -1.314 -3.998 -4.308 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.076 -5.594 -5.820 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.815 -5.809 -5.824 1.00 0.00 H new ATOM 0 HG SER A 12 -0.926 -5.796 -7.966 1.00 0.00 H new ATOM 149 N CYS A 13 1.077 -3.200 -4.726 1.00 0.00 N ATOM 150 CA CYS A 13 2.329 -2.455 -4.791 1.00 0.00 C ATOM 151 C CYS A 13 3.465 -3.343 -5.289 1.00 0.00 C ATOM 152 O CYS A 13 3.689 -4.434 -4.765 1.00 0.00 O ATOM 153 CB CYS A 13 2.678 -1.883 -3.416 1.00 0.00 C ATOM 154 SG CYS A 13 4.244 -0.953 -3.374 1.00 0.00 S ATOM 0 H CYS A 13 1.052 -3.920 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 13 2.198 -1.634 -5.496 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.870 -1.228 -3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.734 -2.701 -2.698 1.00 0.00 H new ATOM 0 HG CYS A 13 4.011 0.272 -3.007 1.00 0.00 H new ATOM 159 N ALA A 14 4.180 -2.867 -6.303 1.00 0.00 N ATOM 160 CA ALA A 14 5.295 -3.616 -6.870 1.00 0.00 C ATOM 161 C ALA A 14 6.591 -3.320 -6.123 1.00 0.00 C ATOM 162 O ALA A 14 7.682 -3.486 -6.667 1.00 0.00 O ATOM 163 CB ALA A 14 5.450 -3.295 -8.349 1.00 0.00 C ATOM 0 H ALA A 14 4.007 -1.966 -6.749 1.00 0.00 H new ATOM 0 HA ALA A 14 5.079 -4.679 -6.762 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.286 -3.862 -8.759 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.536 -3.564 -8.878 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.639 -2.229 -8.472 1.00 0.00 H new ATOM 169 N GLU A 15 6.463 -2.880 -4.876 1.00 0.00 N ATOM 170 CA GLU A 15 7.626 -2.559 -4.056 1.00 0.00 C ATOM 171 C GLU A 15 7.663 -3.426 -2.801 1.00 0.00 C ATOM 172 O GLU A 15 8.680 -4.046 -2.490 1.00 0.00 O ATOM 173 CB GLU A 15 7.611 -1.079 -3.667 1.00 0.00 C ATOM 174 CG GLU A 15 8.997 -0.485 -3.480 1.00 0.00 C ATOM 175 CD GLU A 15 8.958 0.911 -2.890 1.00 0.00 C ATOM 176 OE1 GLU A 15 8.023 1.669 -3.222 1.00 0.00 O ATOM 177 OE2 GLU A 15 9.862 1.245 -2.096 1.00 0.00 O ATOM 0 H GLU A 15 5.566 -2.737 -4.411 1.00 0.00 H new ATOM 0 HA GLU A 15 8.521 -2.763 -4.644 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.084 -0.515 -4.437 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.046 -0.961 -2.742 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.582 -1.135 -2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.508 -0.455 -4.442 1.00 0.00 H new ATOM 184 N CYS A 16 6.546 -3.463 -2.082 1.00 0.00 N ATOM 185 CA CYS A 16 6.449 -4.251 -0.859 1.00 0.00 C ATOM 186 C CYS A 16 5.426 -5.373 -1.016 1.00 0.00 C ATOM 187 O CYS A 16 5.248 -6.196 -0.117 1.00 0.00 O ATOM 188 CB CYS A 16 6.064 -3.357 0.321 1.00 0.00 C ATOM 189 SG CYS A 16 4.489 -2.469 0.098 1.00 0.00 S ATOM 0 H CYS A 16 5.695 -2.956 -2.325 1.00 0.00 H new ATOM 0 HA CYS A 16 7.425 -4.696 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.000 -3.969 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.859 -2.630 0.486 1.00 0.00 H new ATOM 0 HG CYS A 16 4.451 -1.946 -1.091 1.00 0.00 H new ATOM 194 N LYS A 17 4.755 -5.399 -2.163 1.00 0.00 N ATOM 195 CA LYS A 17 3.751 -6.420 -2.439 1.00 0.00 C ATOM 196 C LYS A 17 2.606 -6.342 -1.435 1.00 0.00 C ATOM 197 O LYS A 17 2.202 -7.354 -0.862 1.00 0.00 O ATOM 198 CB LYS A 17 4.385 -7.812 -2.400 1.00 0.00 C ATOM 199 CG LYS A 17 5.400 -8.050 -3.505 1.00 0.00 C ATOM 200 CD LYS A 17 6.705 -7.322 -3.228 1.00 0.00 C ATOM 201 CE LYS A 17 7.789 -7.727 -4.216 1.00 0.00 C ATOM 202 NZ LYS A 17 9.129 -7.225 -3.805 1.00 0.00 N ATOM 0 H LYS A 17 4.888 -4.725 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 17 3.349 -6.239 -3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.871 -7.953 -1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.598 -8.563 -2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.591 -9.119 -3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.989 -7.713 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.542 -6.246 -3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.036 -7.540 -2.213 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.818 -8.813 -4.298 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.543 -7.339 -5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.840 -7.522 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.109 -6.187 -3.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.375 -7.616 -2.873 1.00 0.00 H new ATOM 216 N GLU A 18 2.087 -5.136 -1.228 1.00 0.00 N ATOM 217 CA GLU A 18 0.987 -4.929 -0.292 1.00 0.00 C ATOM 218 C GLU A 18 -0.333 -4.748 -1.036 1.00 0.00 C ATOM 219 O GLU A 18 -0.366 -4.218 -2.148 1.00 0.00 O ATOM 220 CB GLU A 18 1.261 -3.707 0.588 1.00 0.00 C ATOM 221 CG GLU A 18 0.380 -3.639 1.824 1.00 0.00 C ATOM 222 CD GLU A 18 0.656 -4.766 2.801 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.665 -4.682 3.532 1.00 0.00 O ATOM 224 OE2 GLU A 18 -0.136 -5.730 2.833 1.00 0.00 O ATOM 0 H GLU A 18 2.410 -4.288 -1.695 1.00 0.00 H new ATOM 0 HA GLU A 18 0.910 -5.813 0.340 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.306 -3.719 0.897 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.114 -2.803 -0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.536 -2.683 2.324 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.667 -3.674 1.522 1.00 0.00 H new ATOM 231 N THR A 19 -1.421 -5.192 -0.415 1.00 0.00 N ATOM 232 CA THR A 19 -2.744 -5.081 -1.018 1.00 0.00 C ATOM 233 C THR A 19 -3.579 -4.014 -0.319 1.00 0.00 C ATOM 234 O THR A 19 -3.430 -3.783 0.881 1.00 0.00 O ATOM 235 CB THR A 19 -3.498 -6.423 -0.966 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.594 -6.879 0.388 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.794 -7.473 -1.812 1.00 0.00 C ATOM 0 H THR A 19 -1.412 -5.632 0.505 1.00 0.00 H new ATOM 0 HA THR A 19 -2.595 -4.796 -2.060 1.00 0.00 H new ATOM 0 HB THR A 19 -4.499 -6.268 -1.368 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.076 -7.732 0.413 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.345 -8.412 -1.759 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.749 -7.136 -2.848 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.782 -7.625 -1.436 1.00 0.00 H new ATOM 245 N PHE A 20 -4.457 -3.367 -1.077 1.00 0.00 N ATOM 246 CA PHE A 20 -5.316 -2.323 -0.530 1.00 0.00 C ATOM 247 C PHE A 20 -6.722 -2.414 -1.115 1.00 0.00 C ATOM 248 O PHE A 20 -6.894 -2.619 -2.317 1.00 0.00 O ATOM 249 CB PHE A 20 -4.721 -0.942 -0.814 1.00 0.00 C ATOM 250 CG PHE A 20 -3.315 -0.780 -0.311 1.00 0.00 C ATOM 251 CD1 PHE A 20 -3.073 -0.326 0.976 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.235 -1.082 -1.125 1.00 0.00 C ATOM 253 CE1 PHE A 20 -1.781 -0.176 1.442 1.00 0.00 C ATOM 254 CE2 PHE A 20 -0.941 -0.935 -0.664 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.713 -0.480 0.620 1.00 0.00 C ATOM 0 H PHE A 20 -4.593 -3.547 -2.072 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.380 -2.468 0.548 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.737 -0.763 -1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.353 -0.182 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.904 -0.087 1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.407 -1.436 -2.131 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.606 0.178 2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.108 -1.176 -1.308 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.298 -0.362 0.981 1.00 0.00 H new ATOM 265 N SER A 21 -7.725 -2.260 -0.257 1.00 0.00 N ATOM 266 CA SER A 21 -9.117 -2.328 -0.687 1.00 0.00 C ATOM 267 C SER A 21 -9.491 -1.102 -1.515 1.00 0.00 C ATOM 268 O SER A 21 -10.260 -1.197 -2.471 1.00 0.00 O ATOM 269 CB SER A 21 -10.043 -2.440 0.526 1.00 0.00 C ATOM 270 OG SER A 21 -9.874 -1.338 1.400 1.00 0.00 O ATOM 0 H SER A 21 -7.600 -2.087 0.740 1.00 0.00 H new ATOM 0 HA SER A 21 -9.236 -3.215 -1.309 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.080 -2.488 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.837 -3.367 1.061 1.00 0.00 H new ATOM 0 HG SER A 21 -10.478 -1.432 2.166 1.00 0.00 H new ATOM 276 N ASP A 22 -8.941 0.047 -1.139 1.00 0.00 N ATOM 277 CA ASP A 22 -9.215 1.293 -1.847 1.00 0.00 C ATOM 278 C ASP A 22 -7.938 1.864 -2.456 1.00 0.00 C ATOM 279 O ASP A 22 -6.836 1.414 -2.145 1.00 0.00 O ATOM 280 CB ASP A 22 -9.844 2.315 -0.899 1.00 0.00 C ATOM 281 CG ASP A 22 -10.776 3.272 -1.616 1.00 0.00 C ATOM 282 OD1 ASP A 22 -10.650 3.408 -2.850 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.630 3.886 -0.942 1.00 0.00 O ATOM 0 H ASP A 22 -8.303 0.142 -0.349 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.916 1.078 -2.654 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.396 1.791 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.055 2.882 -0.405 1.00 0.00 H new ATOM 288 N ASN A 23 -8.095 2.856 -3.325 1.00 0.00 N ATOM 289 CA ASN A 23 -6.955 3.488 -3.979 1.00 0.00 C ATOM 290 C ASN A 23 -6.251 4.454 -3.032 1.00 0.00 C ATOM 291 O ASN A 23 -5.034 4.398 -2.862 1.00 0.00 O ATOM 292 CB ASN A 23 -7.409 4.230 -5.238 1.00 0.00 C ATOM 293 CG ASN A 23 -6.427 5.305 -5.661 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.550 6.464 -5.266 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.445 4.924 -6.470 1.00 0.00 N ATOM 0 H ASN A 23 -9.001 3.240 -3.593 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.250 2.706 -4.261 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.535 3.516 -6.052 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.384 4.683 -5.058 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.754 5.603 -6.789 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.382 3.952 -6.773 1.00 0.00 H new ATOM 302 N ASN A 24 -7.027 5.341 -2.416 1.00 0.00 N ATOM 303 CA ASN A 24 -6.478 6.320 -1.485 1.00 0.00 C ATOM 304 C ASN A 24 -5.306 5.733 -0.706 1.00 0.00 C ATOM 305 O ASN A 24 -4.196 6.266 -0.738 1.00 0.00 O ATOM 306 CB ASN A 24 -7.562 6.797 -0.516 1.00 0.00 C ATOM 307 CG ASN A 24 -8.416 7.905 -1.102 1.00 0.00 C ATOM 308 OD1 ASN A 24 -7.925 8.999 -1.383 1.00 0.00 O ATOM 309 ND2 ASN A 24 -9.700 7.626 -1.289 1.00 0.00 N ATOM 0 H ASN A 24 -8.037 5.402 -2.545 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.117 7.171 -2.063 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.200 5.955 -0.246 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.094 7.150 0.403 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.324 8.332 -1.680 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.063 6.706 -1.041 1.00 0.00 H new ATOM 316 N ARG A 25 -5.559 4.631 -0.007 1.00 0.00 N ATOM 317 CA ARG A 25 -4.525 3.971 0.781 1.00 0.00 C ATOM 318 C ARG A 25 -3.271 3.736 -0.056 1.00 0.00 C ATOM 319 O ARG A 25 -2.162 4.071 0.361 1.00 0.00 O ATOM 320 CB ARG A 25 -5.043 2.640 1.328 1.00 0.00 C ATOM 321 CG ARG A 25 -5.714 2.760 2.687 1.00 0.00 C ATOM 322 CD ARG A 25 -7.202 3.045 2.551 1.00 0.00 C ATOM 323 NE ARG A 25 -7.483 4.477 2.508 1.00 0.00 N ATOM 324 CZ ARG A 25 -7.611 5.234 3.593 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.482 4.697 4.798 1.00 0.00 N ATOM 326 NH2 ARG A 25 -7.867 6.530 3.472 1.00 0.00 N ATOM 0 H ARG A 25 -6.471 4.176 0.030 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.267 4.623 1.615 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.753 2.217 0.618 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.211 1.939 1.403 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.569 1.837 3.248 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.240 3.558 3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.580 2.574 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.735 2.596 3.389 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.587 4.921 1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.284 3.701 4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.581 5.280 5.629 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.966 6.946 2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.965 7.110 4.305 1.00 0.00 H new ATOM 340 N LEU A 26 -3.455 3.157 -1.238 1.00 0.00 N ATOM 341 CA LEU A 26 -2.339 2.876 -2.134 1.00 0.00 C ATOM 342 C LEU A 26 -1.611 4.161 -2.518 1.00 0.00 C ATOM 343 O LEU A 26 -0.382 4.219 -2.500 1.00 0.00 O ATOM 344 CB LEU A 26 -2.836 2.163 -3.392 1.00 0.00 C ATOM 345 CG LEU A 26 -1.769 1.801 -4.425 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.973 0.588 -3.969 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.406 1.543 -5.783 1.00 0.00 C ATOM 0 H LEU A 26 -4.366 2.873 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.639 2.227 -1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.345 1.248 -3.089 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.580 2.797 -3.875 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.084 2.644 -4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.218 0.346 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.485 0.809 -3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.644 -0.261 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.631 1.287 -6.506 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.114 0.718 -5.702 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.930 2.439 -6.115 1.00 0.00 H new ATOM 359 N VAL A 27 -2.380 5.189 -2.862 1.00 0.00 N ATOM 360 CA VAL A 27 -1.809 6.475 -3.246 1.00 0.00 C ATOM 361 C VAL A 27 -0.897 7.020 -2.153 1.00 0.00 C ATOM 362 O VAL A 27 0.281 7.286 -2.391 1.00 0.00 O ATOM 363 CB VAL A 27 -2.909 7.510 -3.545 1.00 0.00 C ATOM 364 CG1 VAL A 27 -2.295 8.858 -3.891 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.810 7.021 -4.669 1.00 0.00 C ATOM 0 H VAL A 27 -3.399 5.157 -2.883 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.225 6.305 -4.150 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.519 7.635 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.088 9.576 -4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.696 9.211 -3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.660 8.754 -4.771 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.582 7.765 -4.867 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.216 6.866 -5.570 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.279 6.081 -4.377 1.00 0.00 H new ATOM 375 N GLN A 28 -1.449 7.183 -0.956 1.00 0.00 N ATOM 376 CA GLN A 28 -0.684 7.697 0.174 1.00 0.00 C ATOM 377 C GLN A 28 0.468 6.760 0.523 1.00 0.00 C ATOM 378 O GLN A 28 1.581 7.206 0.803 1.00 0.00 O ATOM 379 CB GLN A 28 -1.593 7.882 1.391 1.00 0.00 C ATOM 380 CG GLN A 28 -2.501 9.097 1.292 1.00 0.00 C ATOM 381 CD GLN A 28 -3.814 8.791 0.599 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.730 8.229 1.201 1.00 0.00 O ATOM 383 NE2 GLN A 28 -3.912 9.158 -0.673 1.00 0.00 N ATOM 0 H GLN A 28 -2.423 6.967 -0.743 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.269 8.664 -0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.206 6.989 1.515 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -0.976 7.972 2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.703 9.477 2.293 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.984 9.888 0.749 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.128 9.621 -1.132 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.772 8.977 -1.191 1.00 0.00 H new ATOM 392 N HIS A 29 0.193 5.460 0.505 1.00 0.00 N ATOM 393 CA HIS A 29 1.207 4.460 0.819 1.00 0.00 C ATOM 394 C HIS A 29 2.429 4.624 -0.079 1.00 0.00 C ATOM 395 O HIS A 29 3.553 4.752 0.405 1.00 0.00 O ATOM 396 CB HIS A 29 0.630 3.052 0.662 1.00 0.00 C ATOM 397 CG HIS A 29 1.673 1.999 0.441 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.382 1.415 1.469 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.122 1.425 -0.699 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.225 0.528 0.971 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.087 0.514 -0.343 1.00 0.00 N ATOM 0 H HIS A 29 -0.723 5.074 0.276 1.00 0.00 H new ATOM 0 HA HIS A 29 1.517 4.605 1.854 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.056 2.802 1.554 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.066 3.045 -0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.785 1.642 -1.702 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.910 -0.082 1.541 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.611 -0.077 -0.988 1.00 0.00 H new ATOM 409 N GLN A 30 2.201 4.619 -1.389 1.00 0.00 N ATOM 410 CA GLN A 30 3.284 4.766 -2.353 1.00 0.00 C ATOM 411 C GLN A 30 4.290 5.813 -1.886 1.00 0.00 C ATOM 412 O GLN A 30 5.501 5.600 -1.954 1.00 0.00 O ATOM 413 CB GLN A 30 2.726 5.154 -3.724 1.00 0.00 C ATOM 414 CG GLN A 30 2.068 4.000 -4.462 1.00 0.00 C ATOM 415 CD GLN A 30 1.358 4.443 -5.726 1.00 0.00 C ATOM 416 OE1 GLN A 30 0.842 5.559 -5.802 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.328 3.571 -6.726 1.00 0.00 N ATOM 0 H GLN A 30 1.276 4.515 -1.806 1.00 0.00 H new ATOM 0 HA GLN A 30 3.796 3.807 -2.435 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.998 5.955 -3.597 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.535 5.552 -4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.825 3.258 -4.716 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.353 3.512 -3.800 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.769 2.657 -6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.864 3.815 -7.601 1.00 0.00 H new ATOM 426 N LYS A 31 3.782 6.945 -1.412 1.00 0.00 N ATOM 427 CA LYS A 31 4.635 8.026 -0.933 1.00 0.00 C ATOM 428 C LYS A 31 5.449 7.580 0.278 1.00 0.00 C ATOM 429 O LYS A 31 6.626 7.916 0.404 1.00 0.00 O ATOM 430 CB LYS A 31 3.789 9.249 -0.570 1.00 0.00 C ATOM 431 CG LYS A 31 3.159 9.931 -1.772 1.00 0.00 C ATOM 432 CD LYS A 31 2.341 11.143 -1.359 1.00 0.00 C ATOM 433 CE LYS A 31 0.957 10.742 -0.872 1.00 0.00 C ATOM 434 NZ LYS A 31 0.094 11.928 -0.615 1.00 0.00 N ATOM 0 H LYS A 31 2.782 7.138 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 31 5.324 8.294 -1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.001 8.944 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.414 9.968 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.940 10.238 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.521 9.223 -2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.863 11.684 -0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.247 11.825 -2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.482 10.102 -1.615 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.050 10.155 0.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.840 11.612 -0.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.534 12.527 0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.016 12.474 -1.493 1.00 0.00 H new ATOM 448 N MET A 32 4.814 6.821 1.165 1.00 0.00 N ATOM 449 CA MET A 32 5.481 6.328 2.364 1.00 0.00 C ATOM 450 C MET A 32 6.852 5.752 2.026 1.00 0.00 C ATOM 451 O MET A 32 7.784 5.830 2.827 1.00 0.00 O ATOM 452 CB MET A 32 4.623 5.262 3.049 1.00 0.00 C ATOM 453 CG MET A 32 4.817 5.202 4.556 1.00 0.00 C ATOM 454 SD MET A 32 4.214 3.661 5.272 1.00 0.00 S ATOM 455 CE MET A 32 3.665 4.227 6.880 1.00 0.00 C ATOM 0 H MET A 32 3.839 6.534 1.076 1.00 0.00 H new ATOM 0 HA MET A 32 5.617 7.168 3.045 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.573 5.459 2.834 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.859 4.287 2.621 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.876 5.316 4.787 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.298 6.041 5.019 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.264 3.385 7.445 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.507 4.659 7.421 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.889 4.982 6.755 1.00 0.00 H new ATOM 465 N HIS A 33 6.969 5.174 0.834 1.00 0.00 N ATOM 466 CA HIS A 33 8.227 4.585 0.390 1.00 0.00 C ATOM 467 C HIS A 33 9.295 5.660 0.206 1.00 0.00 C ATOM 468 O HIS A 33 10.476 5.428 0.464 1.00 0.00 O ATOM 469 CB HIS A 33 8.024 3.823 -0.919 1.00 0.00 C ATOM 470 CG HIS A 33 7.488 2.437 -0.728 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.148 1.468 -0.002 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.346 1.861 -1.172 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.436 0.355 -0.009 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.338 0.567 -0.712 1.00 0.00 N ATOM 0 H HIS A 33 6.208 5.101 0.159 1.00 0.00 H new ATOM 0 HA HIS A 33 8.565 3.889 1.158 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.339 4.384 -1.554 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.975 3.766 -1.448 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.584 2.331 -1.775 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.706 -0.571 0.477 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.603 -0.119 -0.885 1.00 0.00 H new