USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 208 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 20 SER OG : rot 180:sc= 0.117 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.125 K(o=0.24,f=-0.54) USER MOD Set 2.1: A 12 CYS SG : rot 118:sc= 2.32 USER MOD Set 2.2: A 15 CYS SG : rot -38:sc= 2.32 USER MOD Set 2.3: A 17 LYS NZ :NH3+ 162:sc= 1.34 (180deg=-0.23) USER MOD Set 2.4: A 19 TYR OH : rot 51:sc= 0.172 USER MOD Set 2.5: A 28 HIS : no HE2:sc= 0.393 K(o=6.7,f=0.71) USER MOD Set 2.6: A 33 HIS : no HD1:sc= 0.141 K(o=6.7,f=-0.084) USER MOD Single : A 11 HIS : no HE2:sc= 0.779 K(o=0.78,f=-2.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0.825 (180deg=0.732) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 171:sc= 0 (180deg=-0.0383) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.986 -4.530 -1.030 1.00 0.00 N ATOM 127 CA HIS A 11 0.143 -4.926 -0.183 1.00 0.00 C ATOM 128 C HIS A 11 1.398 -4.119 -0.549 1.00 0.00 C ATOM 129 O HIS A 11 1.557 -3.683 -1.695 1.00 0.00 O ATOM 130 CB HIS A 11 0.393 -6.440 -0.261 1.00 0.00 C ATOM 131 CG HIS A 11 0.912 -6.921 -1.596 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.210 -6.833 -2.051 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.182 -7.528 -2.584 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.261 -7.361 -3.285 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.044 -7.804 -3.655 1.00 0.00 N ATOM 0 HA HIS A 11 -0.107 -4.699 0.853 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.107 -6.718 0.514 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.538 -6.961 -0.038 1.00 0.00 H new ATOM 0 HD1 HIS A 11 2.997 -6.435 -1.538 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.873 -7.754 -2.545 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.151 -7.422 -3.894 1.00 0.00 H new ATOM 143 N CYS A 12 2.302 -3.940 0.416 1.00 0.00 N ATOM 144 CA CYS A 12 3.592 -3.299 0.205 1.00 0.00 C ATOM 145 C CYS A 12 4.443 -4.074 -0.812 1.00 0.00 C ATOM 146 O CYS A 12 4.401 -5.307 -0.900 1.00 0.00 O ATOM 147 CB CYS A 12 4.278 -3.105 1.562 1.00 0.00 C ATOM 148 SG CYS A 12 5.810 -2.146 1.353 1.00 0.00 S ATOM 0 H CYS A 12 2.152 -4.242 1.379 1.00 0.00 H new ATOM 0 HA CYS A 12 3.453 -2.313 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.606 -2.588 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.504 -4.074 2.007 1.00 0.00 H new ATOM 0 HG CYS A 12 5.715 -1.028 2.009 1.00 0.00 H new ATOM 153 N ARG A 13 5.218 -3.317 -1.585 1.00 0.00 N ATOM 154 CA ARG A 13 6.115 -3.798 -2.647 1.00 0.00 C ATOM 155 C ARG A 13 7.586 -3.821 -2.199 1.00 0.00 C ATOM 156 O ARG A 13 8.460 -4.195 -2.981 1.00 0.00 O ATOM 157 CB ARG A 13 5.846 -2.968 -3.917 1.00 0.00 C ATOM 158 CG ARG A 13 4.458 -3.298 -4.509 1.00 0.00 C ATOM 159 CD ARG A 13 4.014 -2.250 -5.537 1.00 0.00 C ATOM 160 NE ARG A 13 2.782 -2.648 -6.253 1.00 0.00 N ATOM 161 CZ ARG A 13 1.528 -2.558 -5.834 1.00 0.00 C ATOM 162 NH1 ARG A 13 1.192 -2.200 -4.630 1.00 0.00 N ATOM 163 NH2 ARG A 13 0.539 -2.833 -6.632 1.00 0.00 N ATOM 0 H ARG A 13 5.243 -2.302 -1.488 1.00 0.00 H new ATOM 0 HA ARG A 13 5.904 -4.842 -2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.901 -1.906 -3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.619 -3.170 -4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.488 -4.280 -4.981 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.724 -3.353 -3.705 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.846 -1.299 -5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.815 -2.091 -6.259 1.00 0.00 H new ATOM 0 HE ARG A 13 2.914 -3.041 -7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.913 -1.969 -3.947 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.207 -2.150 -4.369 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.724 -3.122 -7.593 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.422 -2.760 -6.297 1.00 0.00 H new ATOM 177 N PHE A 14 7.846 -3.465 -0.934 1.00 0.00 N ATOM 178 CA PHE A 14 9.180 -3.406 -0.320 1.00 0.00 C ATOM 179 C PHE A 14 9.288 -4.211 0.992 1.00 0.00 C ATOM 180 O PHE A 14 10.371 -4.723 1.291 1.00 0.00 O ATOM 181 CB PHE A 14 9.551 -1.932 -0.088 1.00 0.00 C ATOM 182 CG PHE A 14 9.412 -1.041 -1.311 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.460 -0.957 -2.246 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.219 -0.323 -1.531 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.314 -0.167 -3.400 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.073 0.466 -2.687 1.00 0.00 C ATOM 187 CZ PHE A 14 9.118 0.539 -3.624 1.00 0.00 C ATOM 0 H PHE A 14 7.105 -3.200 -0.285 1.00 0.00 H new ATOM 0 HA PHE A 14 9.884 -3.874 -1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 14 8.921 -1.534 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.581 -1.882 0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.378 -1.500 -2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.416 -0.379 -0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.121 -0.102 -4.115 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.158 1.015 -2.854 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.003 1.137 -4.516 1.00 0.00 H new ATOM 197 N CYS A 15 8.189 -4.357 1.754 1.00 0.00 N ATOM 198 CA CYS A 15 8.127 -5.152 2.996 1.00 0.00 C ATOM 199 C CYS A 15 6.898 -6.095 3.119 1.00 0.00 C ATOM 200 O CYS A 15 6.690 -6.717 4.164 1.00 0.00 O ATOM 201 CB CYS A 15 8.361 -4.234 4.210 1.00 0.00 C ATOM 202 SG CYS A 15 6.951 -3.147 4.572 1.00 0.00 S ATOM 0 H CYS A 15 7.300 -3.916 1.519 1.00 0.00 H new ATOM 0 HA CYS A 15 8.943 -5.874 2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.572 -4.848 5.086 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.245 -3.623 4.029 1.00 0.00 H new ATOM 0 HG CYS A 15 6.416 -2.744 3.458 1.00 0.00 H new ATOM 207 N LYS A 16 6.116 -6.238 2.034 1.00 0.00 N ATOM 208 CA LYS A 16 5.025 -7.223 1.828 1.00 0.00 C ATOM 209 C LYS A 16 3.853 -7.215 2.831 1.00 0.00 C ATOM 210 O LYS A 16 3.022 -8.127 2.808 1.00 0.00 O ATOM 211 CB LYS A 16 5.617 -8.630 1.589 1.00 0.00 C ATOM 212 CG LYS A 16 6.569 -8.674 0.381 1.00 0.00 C ATOM 213 CD LYS A 16 7.054 -10.105 0.112 1.00 0.00 C ATOM 214 CE LYS A 16 7.993 -10.124 -1.099 1.00 0.00 C ATOM 215 NZ LYS A 16 8.480 -11.499 -1.393 1.00 0.00 N ATOM 0 H LYS A 16 6.232 -5.632 1.222 1.00 0.00 H new ATOM 0 HA LYS A 16 4.516 -6.880 0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.154 -8.951 2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.805 -9.340 1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.060 -8.287 -0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.425 -8.025 0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.572 -10.493 0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.201 -10.758 -0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.472 -9.728 -1.971 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.843 -9.469 -0.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.113 -11.474 -2.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.999 -11.867 -0.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.670 -12.118 -1.597 1.00 0.00 H new ATOM 229 N LYS A 17 3.726 -6.185 3.675 1.00 0.00 N ATOM 230 CA LYS A 17 2.592 -5.997 4.605 1.00 0.00 C ATOM 231 C LYS A 17 1.290 -5.694 3.856 1.00 0.00 C ATOM 232 O LYS A 17 1.302 -4.954 2.872 1.00 0.00 O ATOM 233 CB LYS A 17 2.896 -4.860 5.592 1.00 0.00 C ATOM 234 CG LYS A 17 4.098 -5.174 6.497 1.00 0.00 C ATOM 235 CD LYS A 17 4.498 -3.948 7.331 1.00 0.00 C ATOM 236 CE LYS A 17 5.766 -4.189 8.163 1.00 0.00 C ATOM 237 NZ LYS A 17 6.937 -4.530 7.315 1.00 0.00 N ATOM 0 H LYS A 17 4.420 -5.440 3.737 1.00 0.00 H new ATOM 0 HA LYS A 17 2.459 -6.930 5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.093 -3.943 5.036 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.018 -4.675 6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.851 -6.004 7.160 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.943 -5.494 5.887 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.659 -3.098 6.667 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.676 -3.682 7.996 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.990 -3.297 8.747 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.585 -4.997 8.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.812 -4.386 7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.873 -5.525 7.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.947 -3.918 6.474 1.00 0.00 H new ATOM 251 N LYS A 18 0.161 -6.217 4.339 1.00 0.00 N ATOM 252 CA LYS A 18 -1.183 -5.952 3.790 1.00 0.00 C ATOM 253 C LYS A 18 -1.704 -4.576 4.230 1.00 0.00 C ATOM 254 O LYS A 18 -1.527 -4.191 5.387 1.00 0.00 O ATOM 255 CB LYS A 18 -2.118 -7.097 4.212 1.00 0.00 C ATOM 256 CG LYS A 18 -3.489 -7.035 3.514 1.00 0.00 C ATOM 257 CD LYS A 18 -4.419 -8.193 3.907 1.00 0.00 C ATOM 258 CE LYS A 18 -3.899 -9.554 3.422 1.00 0.00 C ATOM 259 NZ LYS A 18 -4.839 -10.653 3.767 1.00 0.00 N ATOM 0 H LYS A 18 0.148 -6.850 5.139 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.140 -5.919 2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.642 -8.051 3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.263 -7.062 5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.972 -6.089 3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.341 -7.046 2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.529 -8.215 4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.410 -8.017 3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.753 -9.525 2.342 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.925 -9.753 3.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.456 -11.557 3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.959 -10.696 4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.760 -10.475 3.319 1.00 0.00 H new ATOM 273 N TYR A 19 -2.361 -3.858 3.318 1.00 0.00 N ATOM 274 CA TYR A 19 -2.913 -2.515 3.525 1.00 0.00 C ATOM 275 C TYR A 19 -4.368 -2.396 3.050 1.00 0.00 C ATOM 276 O TYR A 19 -4.759 -2.932 2.009 1.00 0.00 O ATOM 277 CB TYR A 19 -2.007 -1.463 2.862 1.00 0.00 C ATOM 278 CG TYR A 19 -1.012 -0.873 3.842 1.00 0.00 C ATOM 279 CD1 TYR A 19 0.172 -1.566 4.164 1.00 0.00 C ATOM 280 CD2 TYR A 19 -1.329 0.325 4.511 1.00 0.00 C ATOM 281 CE1 TYR A 19 1.013 -1.090 5.191 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.491 0.806 5.534 1.00 0.00 C ATOM 283 CZ TYR A 19 0.667 0.083 5.896 1.00 0.00 C ATOM 284 OH TYR A 19 1.428 0.507 6.942 1.00 0.00 O ATOM 0 H TYR A 19 -2.531 -4.209 2.376 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.934 -2.327 4.598 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.470 -1.919 2.030 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.622 -0.665 2.445 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.436 -2.463 3.623 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.217 0.876 4.238 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.920 -1.622 5.438 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.733 1.728 6.042 1.00 0.00 H new ATOM 0 HH TYR A 19 2.369 0.539 6.670 1.00 0.00 H new ATOM 294 N SER A 20 -5.169 -1.652 3.818 1.00 0.00 N ATOM 295 CA SER A 20 -6.608 -1.449 3.600 1.00 0.00 C ATOM 296 C SER A 20 -6.943 -0.586 2.377 1.00 0.00 C ATOM 297 O SER A 20 -8.024 -0.721 1.802 1.00 0.00 O ATOM 298 CB SER A 20 -7.207 -0.796 4.853 1.00 0.00 C ATOM 299 OG SER A 20 -6.496 0.389 5.202 1.00 0.00 O ATOM 0 H SER A 20 -4.823 -1.156 4.639 1.00 0.00 H new ATOM 0 HA SER A 20 -7.037 -2.432 3.406 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.256 -0.556 4.676 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.177 -1.500 5.684 1.00 0.00 H new ATOM 0 HG SER A 20 -6.897 0.788 6.002 1.00 0.00 H new ATOM 305 N ASP A 21 -6.027 0.296 1.972 1.00 0.00 N ATOM 306 CA ASP A 21 -6.217 1.260 0.888 1.00 0.00 C ATOM 307 C ASP A 21 -4.885 1.649 0.222 1.00 0.00 C ATOM 308 O ASP A 21 -3.852 1.743 0.891 1.00 0.00 O ATOM 309 CB ASP A 21 -6.923 2.497 1.453 1.00 0.00 C ATOM 310 CG ASP A 21 -7.188 3.510 0.348 1.00 0.00 C ATOM 311 OD1 ASP A 21 -8.078 3.284 -0.504 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.444 4.508 0.285 1.00 0.00 O ATOM 0 H ASP A 21 -5.105 0.360 2.403 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.829 0.800 0.112 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.864 2.205 1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.308 2.950 2.231 1.00 0.00 H new ATOM 317 N VAL A 22 -4.902 1.933 -1.085 1.00 0.00 N ATOM 318 CA VAL A 22 -3.704 2.323 -1.847 1.00 0.00 C ATOM 319 C VAL A 22 -3.107 3.650 -1.392 1.00 0.00 C ATOM 320 O VAL A 22 -1.884 3.781 -1.383 1.00 0.00 O ATOM 321 CB VAL A 22 -3.985 2.340 -3.359 1.00 0.00 C ATOM 322 CG1 VAL A 22 -4.963 3.424 -3.826 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.701 2.438 -4.190 1.00 0.00 C ATOM 0 H VAL A 22 -5.751 1.899 -1.650 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.955 1.559 -1.640 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.469 1.379 -3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.096 3.354 -4.906 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.925 3.284 -3.332 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.565 4.407 -3.572 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.954 2.446 -5.250 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.172 3.357 -3.936 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.063 1.581 -3.976 1.00 0.00 H new ATOM 333 N LYS A 23 -3.916 4.625 -0.957 1.00 0.00 N ATOM 334 CA LYS A 23 -3.384 5.916 -0.509 1.00 0.00 C ATOM 335 C LYS A 23 -2.749 5.781 0.880 1.00 0.00 C ATOM 336 O LYS A 23 -1.678 6.333 1.128 1.00 0.00 O ATOM 337 CB LYS A 23 -4.441 7.041 -0.534 1.00 0.00 C ATOM 338 CG LYS A 23 -5.063 7.339 -1.916 1.00 0.00 C ATOM 339 CD LYS A 23 -6.307 6.508 -2.277 1.00 0.00 C ATOM 340 CE LYS A 23 -7.518 6.841 -1.395 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.612 5.854 -1.582 1.00 0.00 N ATOM 0 H LYS A 23 -4.932 4.545 -0.906 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.612 6.208 -1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.242 6.778 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.982 7.955 -0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.330 8.395 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.303 7.174 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.565 6.682 -3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.072 5.448 -2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.215 6.856 -0.348 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.882 7.840 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.381 6.057 -0.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.974 5.918 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.248 4.895 -1.410 1.00 0.00 H new ATOM 355 N ASN A 24 -3.356 4.968 1.751 1.00 0.00 N ATOM 356 CA ASN A 24 -2.782 4.555 3.039 1.00 0.00 C ATOM 357 C ASN A 24 -1.439 3.818 2.836 1.00 0.00 C ATOM 358 O ASN A 24 -0.456 4.102 3.523 1.00 0.00 O ATOM 359 CB ASN A 24 -3.827 3.687 3.772 1.00 0.00 C ATOM 360 CG ASN A 24 -3.478 3.359 5.217 1.00 0.00 C ATOM 361 OD1 ASN A 24 -2.627 3.967 5.848 1.00 0.00 O ATOM 362 ND2 ASN A 24 -4.146 2.387 5.799 1.00 0.00 N ATOM 0 H ASN A 24 -4.279 4.570 1.578 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.554 5.427 3.652 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.787 4.203 3.752 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.955 2.754 3.222 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.952 2.145 6.771 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.858 1.875 5.279 1.00 0.00 H new ATOM 369 N LEU A 25 -1.356 2.942 1.826 1.00 0.00 N ATOM 370 CA LEU A 25 -0.108 2.281 1.444 1.00 0.00 C ATOM 371 C LEU A 25 0.941 3.263 0.889 1.00 0.00 C ATOM 372 O LEU A 25 2.110 3.161 1.251 1.00 0.00 O ATOM 373 CB LEU A 25 -0.406 1.144 0.452 1.00 0.00 C ATOM 374 CG LEU A 25 0.862 0.422 -0.037 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.633 -0.266 1.091 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.500 -0.634 -1.073 1.00 0.00 C ATOM 0 H LEU A 25 -2.155 2.674 1.252 1.00 0.00 H new ATOM 0 HA LEU A 25 0.335 1.857 2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.069 0.420 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.940 1.550 -0.407 1.00 0.00 H new ATOM 0 HG LEU A 25 1.501 1.194 -0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.516 -0.757 0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.939 0.476 1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.994 -1.009 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.406 -1.138 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.176 -1.364 -0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.011 -0.158 -1.923 1.00 0.00 H new ATOM 388 N ILE A 26 0.562 4.236 0.056 1.00 0.00 N ATOM 389 CA ILE A 26 1.493 5.258 -0.458 1.00 0.00 C ATOM 390 C ILE A 26 2.078 6.094 0.694 1.00 0.00 C ATOM 391 O ILE A 26 3.282 6.359 0.703 1.00 0.00 O ATOM 392 CB ILE A 26 0.809 6.110 -1.554 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.653 5.265 -2.842 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.610 7.387 -1.874 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.352 5.842 -3.847 1.00 0.00 C ATOM 0 H ILE A 26 -0.394 4.342 -0.283 1.00 0.00 H new ATOM 0 HA ILE A 26 2.342 4.767 -0.934 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.168 6.414 -1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.625 5.176 -3.326 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.340 4.258 -2.568 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.094 7.955 -2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.698 7.996 -0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.605 7.114 -2.226 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.405 5.194 -4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.336 5.905 -3.382 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.030 6.838 -4.152 1.00 0.00 H new ATOM 407 N LYS A 27 1.277 6.427 1.717 1.00 0.00 N ATOM 408 CA LYS A 27 1.761 7.074 2.951 1.00 0.00 C ATOM 409 C LYS A 27 2.758 6.186 3.713 1.00 0.00 C ATOM 410 O LYS A 27 3.806 6.682 4.120 1.00 0.00 O ATOM 411 CB LYS A 27 0.575 7.488 3.837 1.00 0.00 C ATOM 412 CG LYS A 27 -0.208 8.669 3.234 1.00 0.00 C ATOM 413 CD LYS A 27 -1.514 8.968 3.989 1.00 0.00 C ATOM 414 CE LYS A 27 -1.333 9.358 5.466 1.00 0.00 C ATOM 415 NZ LYS A 27 -0.649 10.672 5.630 1.00 0.00 N ATOM 0 H LYS A 27 0.272 6.256 1.714 1.00 0.00 H new ATOM 0 HA LYS A 27 2.305 7.975 2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.094 6.638 3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.940 7.762 4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.422 9.558 3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.439 8.451 2.191 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.036 9.776 3.476 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.157 8.089 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.309 9.397 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.756 8.586 5.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.551 10.889 6.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.294 10.630 5.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.211 11.416 5.169 1.00 0.00 H new ATOM 429 N HIS A 28 2.499 4.880 3.835 1.00 0.00 N ATOM 430 CA HIS A 28 3.462 3.913 4.390 1.00 0.00 C ATOM 431 C HIS A 28 4.772 3.865 3.583 1.00 0.00 C ATOM 432 O HIS A 28 5.855 3.923 4.167 1.00 0.00 O ATOM 433 CB HIS A 28 2.815 2.518 4.474 1.00 0.00 C ATOM 434 CG HIS A 28 3.808 1.391 4.641 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.453 1.045 5.802 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.306 0.582 3.653 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.314 0.053 5.534 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.275 -0.277 4.219 1.00 0.00 N ATOM 0 H HIS A 28 1.614 4.459 3.552 1.00 0.00 H new ATOM 0 HA HIS A 28 3.726 4.246 5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.118 2.502 5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.231 2.344 3.570 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.302 1.471 6.716 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.008 0.598 2.615 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.952 -0.419 6.266 1.00 0.00 H new ATOM 446 N ILE A 29 4.691 3.799 2.250 1.00 0.00 N ATOM 447 CA ILE A 29 5.861 3.750 1.363 1.00 0.00 C ATOM 448 C ILE A 29 6.709 5.017 1.530 1.00 0.00 C ATOM 449 O ILE A 29 7.912 4.910 1.758 1.00 0.00 O ATOM 450 CB ILE A 29 5.427 3.494 -0.102 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.873 2.058 -0.261 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.602 3.696 -1.078 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.122 1.821 -1.579 1.00 0.00 C ATOM 0 H ILE A 29 3.802 3.778 1.750 1.00 0.00 H new ATOM 0 HA ILE A 29 6.495 2.909 1.645 1.00 0.00 H new ATOM 0 HB ILE A 29 4.645 4.215 -0.341 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.700 1.351 -0.194 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.202 1.844 0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.265 3.509 -2.097 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.969 4.719 -0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.405 3.003 -0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.765 0.792 -1.614 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.273 2.502 -1.642 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.794 2.001 -2.418 1.00 0.00 H new ATOM 465 N ARG A 30 6.105 6.209 1.501 1.00 0.00 N ATOM 466 CA ARG A 30 6.812 7.494 1.674 1.00 0.00 C ATOM 467 C ARG A 30 7.385 7.695 3.082 1.00 0.00 C ATOM 468 O ARG A 30 8.388 8.391 3.230 1.00 0.00 O ATOM 469 CB ARG A 30 5.862 8.643 1.296 1.00 0.00 C ATOM 470 CG ARG A 30 5.567 8.677 -0.213 1.00 0.00 C ATOM 471 CD ARG A 30 4.510 9.739 -0.538 1.00 0.00 C ATOM 472 NE ARG A 30 4.227 9.787 -1.986 1.00 0.00 N ATOM 473 CZ ARG A 30 3.293 10.508 -2.583 1.00 0.00 C ATOM 474 NH1 ARG A 30 2.494 11.295 -1.921 1.00 0.00 N ATOM 475 NH2 ARG A 30 3.141 10.447 -3.874 1.00 0.00 N ATOM 0 H ARG A 30 5.101 6.316 1.356 1.00 0.00 H new ATOM 0 HA ARG A 30 7.676 7.484 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.927 8.535 1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.303 9.592 1.600 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.484 8.890 -0.763 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.218 7.698 -0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.592 9.520 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.857 10.716 -0.200 1.00 0.00 H new ATOM 0 HE ARG A 30 4.811 9.205 -2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.577 11.370 -0.907 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.785 11.836 -2.416 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.744 9.841 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.419 11.005 -4.329 1.00 0.00 H new ATOM 489 N ASP A 31 6.795 7.076 4.106 1.00 0.00 N ATOM 490 CA ASP A 31 7.277 7.150 5.492 1.00 0.00 C ATOM 491 C ASP A 31 8.412 6.151 5.805 1.00 0.00 C ATOM 492 O ASP A 31 9.357 6.506 6.512 1.00 0.00 O ATOM 493 CB ASP A 31 6.093 6.954 6.448 1.00 0.00 C ATOM 494 CG ASP A 31 6.497 7.173 7.916 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.742 8.340 8.306 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.549 6.187 8.687 1.00 0.00 O ATOM 0 H ASP A 31 5.959 6.502 3.998 1.00 0.00 H new ATOM 0 HA ASP A 31 7.714 8.139 5.633 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.295 7.648 6.184 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.693 5.947 6.328 1.00 0.00 H new ATOM 501 N MET A 32 8.342 4.919 5.278 1.00 0.00 N ATOM 502 CA MET A 32 9.243 3.812 5.658 1.00 0.00 C ATOM 503 C MET A 32 10.274 3.407 4.591 1.00 0.00 C ATOM 504 O MET A 32 11.270 2.768 4.939 1.00 0.00 O ATOM 505 CB MET A 32 8.420 2.584 6.090 1.00 0.00 C ATOM 506 CG MET A 32 7.493 2.889 7.276 1.00 0.00 C ATOM 507 SD MET A 32 6.934 1.449 8.233 1.00 0.00 S ATOM 508 CE MET A 32 8.461 1.021 9.119 1.00 0.00 C ATOM 0 H MET A 32 7.655 4.658 4.571 1.00 0.00 H new ATOM 0 HA MET A 32 9.831 4.198 6.490 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.824 2.234 5.247 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.097 1.773 6.360 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.010 3.572 7.951 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.615 3.415 6.901 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.246 0.259 9.868 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.197 0.637 8.412 1.00 0.00 H new ATOM 0 HE3 MET A 32 8.858 1.910 9.609 1.00 0.00 H new ATOM 518 N HIS A 33 10.064 3.748 3.313 1.00 0.00 N ATOM 519 CA HIS A 33 10.891 3.269 2.190 1.00 0.00 C ATOM 520 C HIS A 33 11.406 4.403 1.279 1.00 0.00 C ATOM 521 O HIS A 33 12.568 4.379 0.873 1.00 0.00 O ATOM 522 CB HIS A 33 10.089 2.230 1.382 1.00 0.00 C ATOM 523 CG HIS A 33 9.491 1.112 2.207 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.118 0.390 3.195 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.212 0.632 2.119 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.248 -0.496 3.698 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.052 -0.399 3.069 1.00 0.00 N ATOM 0 H HIS A 33 9.309 4.370 3.023 1.00 0.00 H new ATOM 0 HA HIS A 33 11.784 2.808 2.612 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.286 2.743 0.853 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.742 1.795 0.625 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.452 0.984 1.437 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.469 -1.191 4.494 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.214 -0.953 3.245 1.00 0.00 H new