USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 203 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 12 CYS SG : rot 20:sc= -1.12 USER MOD Set 1.2: A 15 CYS SG : rot -45:sc= -2.64 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -9.43! C(o=-23!,f=-21!) USER MOD Set 1.4: A 32 ASN : amide:sc= -6.19! C(o=-23!,f=-24!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -3.39! K(o=-23!,f=-24) USER MOD Set 2.1: A 11 SER OG : rot -86:sc= 0.369 USER MOD Set 2.2: A 18 SER OG : rot 180:sc= 0.331 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0185) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= -0.0531 (180deg=-0.35) USER MOD Single : A 27 SER OG : rot 97:sc= 0.564 USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= -0.0295 (180deg=-0.884) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.265 -7.472 -3.191 1.00 0.00 N ATOM 102 CA TYR A 10 -1.077 -6.693 -3.518 1.00 0.00 C ATOM 103 C TYR A 10 0.026 -6.924 -2.490 1.00 0.00 C ATOM 104 O TYR A 10 -0.232 -6.977 -1.287 1.00 0.00 O ATOM 105 CB TYR A 10 -1.421 -5.204 -3.588 1.00 0.00 C ATOM 106 CG TYR A 10 -1.919 -4.761 -4.945 1.00 0.00 C ATOM 107 CD1 TYR A 10 -1.114 -4.868 -6.072 1.00 0.00 C ATOM 108 CD2 TYR A 10 -3.197 -4.237 -5.101 1.00 0.00 C ATOM 109 CE1 TYR A 10 -1.565 -4.464 -7.313 1.00 0.00 C ATOM 110 CE2 TYR A 10 -3.656 -3.831 -6.339 1.00 0.00 C ATOM 111 CZ TYR A 10 -2.837 -3.946 -7.442 1.00 0.00 C ATOM 112 OH TYR A 10 -3.290 -3.544 -8.677 1.00 0.00 O ATOM 0 HA TYR A 10 -0.715 -7.022 -4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.182 -4.980 -2.840 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.537 -4.623 -3.327 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.118 -5.274 -5.976 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.842 -4.146 -4.240 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.925 -4.553 -8.178 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.652 -3.425 -6.442 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.206 -3.204 -8.595 1.00 0.00 H new ATOM 122 N SER A 11 1.257 -7.060 -2.972 1.00 0.00 N ATOM 123 CA SER A 11 2.400 -7.288 -2.097 1.00 0.00 C ATOM 124 C SER A 11 3.423 -6.164 -2.235 1.00 0.00 C ATOM 125 O SER A 11 3.665 -5.661 -3.333 1.00 0.00 O ATOM 126 CB SER A 11 3.056 -8.632 -2.419 1.00 0.00 C ATOM 127 OG SER A 11 2.107 -9.684 -2.382 1.00 0.00 O ATOM 0 H SER A 11 1.488 -7.016 -3.965 1.00 0.00 H new ATOM 0 HA SER A 11 2.041 -7.304 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.517 -8.588 -3.406 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.853 -8.832 -1.703 1.00 0.00 H new ATOM 0 HG SER A 11 2.018 -10.012 -1.463 1.00 0.00 H new ATOM 133 N CYS A 12 4.022 -5.776 -1.114 1.00 0.00 N ATOM 134 CA CYS A 12 5.018 -4.712 -1.108 1.00 0.00 C ATOM 135 C CYS A 12 6.362 -5.222 -1.621 1.00 0.00 C ATOM 136 O CYS A 12 7.003 -6.078 -1.011 1.00 0.00 O ATOM 137 CB CYS A 12 5.181 -4.145 0.304 1.00 0.00 C ATOM 138 SG CYS A 12 6.196 -2.635 0.387 1.00 0.00 S ATOM 0 H CYS A 12 3.835 -6.183 -0.198 1.00 0.00 H new ATOM 0 HA CYS A 12 4.672 -3.921 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.194 -3.929 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.630 -4.907 0.940 1.00 0.00 H new ATOM 0 HG CYS A 12 6.249 -2.082 -0.789 1.00 0.00 H new ATOM 143 N PRO A 13 6.799 -4.685 -2.769 1.00 0.00 N ATOM 144 CA PRO A 13 8.071 -5.070 -3.390 1.00 0.00 C ATOM 145 C PRO A 13 9.276 -4.586 -2.590 1.00 0.00 C ATOM 146 O PRO A 13 10.421 -4.778 -2.998 1.00 0.00 O ATOM 147 CB PRO A 13 8.022 -4.379 -4.755 1.00 0.00 C ATOM 148 CG PRO A 13 7.110 -3.218 -4.560 1.00 0.00 C ATOM 149 CD PRO A 13 6.087 -3.660 -3.551 1.00 0.00 C ATOM 0 HA PRO A 13 8.185 -6.152 -3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.014 -4.055 -5.070 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.647 -5.052 -5.526 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.659 -2.346 -4.203 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.635 -2.933 -5.499 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.758 -2.832 -2.923 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.198 -4.067 -4.032 1.00 0.00 H new ATOM 157 N VAL A 14 9.010 -3.958 -1.449 1.00 0.00 N ATOM 158 CA VAL A 14 10.073 -3.448 -0.592 1.00 0.00 C ATOM 159 C VAL A 14 10.318 -4.378 0.592 1.00 0.00 C ATOM 160 O VAL A 14 11.442 -4.826 0.822 1.00 0.00 O ATOM 161 CB VAL A 14 9.741 -2.040 -0.064 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.895 -1.494 0.764 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.412 -1.103 -1.217 1.00 0.00 C ATOM 0 H VAL A 14 8.067 -3.790 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 14 10.974 -3.396 -1.202 1.00 0.00 H new ATOM 0 HB VAL A 14 8.864 -2.110 0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.642 -0.498 1.129 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.079 -2.155 1.611 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.791 -1.437 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.180 -0.112 -0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.269 -1.037 -1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.552 -1.488 -1.764 1.00 0.00 H new ATOM 173 N CYS A 15 9.258 -4.665 1.341 1.00 0.00 N ATOM 174 CA CYS A 15 9.356 -5.541 2.502 1.00 0.00 C ATOM 175 C CYS A 15 8.636 -6.862 2.248 1.00 0.00 C ATOM 176 O CYS A 15 8.125 -7.489 3.175 1.00 0.00 O ATOM 177 CB CYS A 15 8.768 -4.855 3.736 1.00 0.00 C ATOM 178 SG CYS A 15 7.048 -4.295 3.526 1.00 0.00 S ATOM 0 H CYS A 15 8.321 -4.303 1.164 1.00 0.00 H new ATOM 0 HA CYS A 15 10.411 -5.751 2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.814 -5.545 4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.389 -3.997 3.992 1.00 0.00 H new ATOM 0 HG CYS A 15 6.920 -3.709 2.372 1.00 0.00 H new ATOM 183 N GLU A 16 8.600 -7.278 0.986 1.00 0.00 N ATOM 184 CA GLU A 16 7.941 -8.524 0.611 1.00 0.00 C ATOM 185 C GLU A 16 6.720 -8.779 1.490 1.00 0.00 C ATOM 186 O GLU A 16 6.510 -9.892 1.973 1.00 0.00 O ATOM 187 CB GLU A 16 8.918 -9.696 0.723 1.00 0.00 C ATOM 188 CG GLU A 16 8.433 -10.960 0.031 1.00 0.00 C ATOM 189 CD GLU A 16 9.227 -12.187 0.435 1.00 0.00 C ATOM 190 OE1 GLU A 16 10.426 -12.039 0.753 1.00 0.00 O ATOM 191 OE2 GLU A 16 8.651 -13.294 0.433 1.00 0.00 O ATOM 0 H GLU A 16 9.019 -6.771 0.206 1.00 0.00 H new ATOM 0 HA GLU A 16 7.610 -8.434 -0.424 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.876 -9.402 0.295 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.093 -9.913 1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.381 -11.118 0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.500 -10.827 -1.049 1.00 0.00 H new ATOM 198 N LYS A 17 5.917 -7.740 1.693 1.00 0.00 N ATOM 199 CA LYS A 17 4.716 -7.850 2.512 1.00 0.00 C ATOM 200 C LYS A 17 3.480 -8.052 1.642 1.00 0.00 C ATOM 201 O LYS A 17 3.534 -7.888 0.423 1.00 0.00 O ATOM 202 CB LYS A 17 4.546 -6.597 3.375 1.00 0.00 C ATOM 203 CG LYS A 17 5.245 -6.686 4.720 1.00 0.00 C ATOM 204 CD LYS A 17 4.756 -5.610 5.675 1.00 0.00 C ATOM 205 CE LYS A 17 5.457 -5.699 7.022 1.00 0.00 C ATOM 206 NZ LYS A 17 5.006 -6.883 7.805 1.00 0.00 N ATOM 0 H LYS A 17 6.076 -6.812 1.301 1.00 0.00 H new ATOM 0 HA LYS A 17 4.828 -8.719 3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.933 -5.736 2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.483 -6.420 3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.070 -7.669 5.158 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.321 -6.587 4.579 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.930 -4.627 5.237 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.680 -5.710 5.817 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.535 -5.755 6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.263 -4.791 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.443 -6.862 8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.971 -6.861 7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.289 -7.754 7.312 1.00 0.00 H new ATOM 220 N SER A 18 2.367 -8.407 2.275 1.00 0.00 N ATOM 221 CA SER A 18 1.118 -8.633 1.558 1.00 0.00 C ATOM 222 C SER A 18 -0.058 -8.009 2.303 1.00 0.00 C ATOM 223 O SER A 18 -0.122 -8.051 3.532 1.00 0.00 O ATOM 224 CB SER A 18 0.878 -10.133 1.368 1.00 0.00 C ATOM 225 OG SER A 18 1.833 -10.694 0.484 1.00 0.00 O ATOM 0 H SER A 18 2.305 -8.544 3.284 1.00 0.00 H new ATOM 0 HA SER A 18 1.199 -8.158 0.580 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.930 -10.638 2.333 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.126 -10.297 0.976 1.00 0.00 H new ATOM 0 HG SER A 18 1.659 -11.653 0.380 1.00 0.00 H new ATOM 231 N PHE A 19 -0.987 -7.430 1.551 1.00 0.00 N ATOM 232 CA PHE A 19 -2.161 -6.796 2.139 1.00 0.00 C ATOM 233 C PHE A 19 -3.439 -7.274 1.454 1.00 0.00 C ATOM 234 O PHE A 19 -3.393 -7.864 0.375 1.00 0.00 O ATOM 235 CB PHE A 19 -2.052 -5.273 2.032 1.00 0.00 C ATOM 236 CG PHE A 19 -0.899 -4.700 2.805 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.405 -5.045 2.488 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.118 -3.815 3.849 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.468 -4.519 3.198 1.00 0.00 C ATOM 240 CE2 PHE A 19 -0.060 -3.286 4.562 1.00 0.00 C ATOM 241 CZ PHE A 19 1.235 -3.638 4.236 1.00 0.00 C ATOM 0 H PHE A 19 -0.950 -7.387 0.533 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.206 -7.078 3.191 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.949 -4.997 0.983 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.978 -4.824 2.390 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.593 -5.733 1.677 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.129 -3.536 4.108 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.480 -4.797 2.941 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.245 -2.598 5.374 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.064 -3.225 4.792 1.00 0.00 H new ATOM 251 N SER A 20 -4.576 -7.015 2.091 1.00 0.00 N ATOM 252 CA SER A 20 -5.866 -7.423 1.546 1.00 0.00 C ATOM 253 C SER A 20 -6.477 -6.308 0.703 1.00 0.00 C ATOM 254 O SER A 20 -6.999 -6.553 -0.384 1.00 0.00 O ATOM 255 CB SER A 20 -6.823 -7.805 2.677 1.00 0.00 C ATOM 256 OG SER A 20 -8.148 -7.951 2.197 1.00 0.00 O ATOM 0 H SER A 20 -4.631 -6.525 2.984 1.00 0.00 H new ATOM 0 HA SER A 20 -5.704 -8.291 0.907 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.494 -8.737 3.136 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.796 -7.041 3.454 1.00 0.00 H new ATOM 0 HG SER A 20 -8.739 -8.197 2.939 1.00 0.00 H new ATOM 262 N GLU A 21 -6.407 -5.082 1.214 1.00 0.00 N ATOM 263 CA GLU A 21 -6.953 -3.929 0.508 1.00 0.00 C ATOM 264 C GLU A 21 -5.856 -3.179 -0.241 1.00 0.00 C ATOM 265 O GLU A 21 -4.668 -3.388 0.005 1.00 0.00 O ATOM 266 CB GLU A 21 -7.651 -2.986 1.490 1.00 0.00 C ATOM 267 CG GLU A 21 -9.030 -3.462 1.916 1.00 0.00 C ATOM 268 CD GLU A 21 -9.491 -2.827 3.214 1.00 0.00 C ATOM 269 OE1 GLU A 21 -8.958 -3.200 4.280 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.386 -1.957 3.162 1.00 0.00 O ATOM 0 H GLU A 21 -5.978 -4.862 2.113 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.681 -4.291 -0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.026 -2.870 2.376 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.741 -2.001 1.033 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.748 -3.233 1.129 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.017 -4.546 2.031 1.00 0.00 H new ATOM 277 N ASP A 22 -6.262 -2.308 -1.157 1.00 0.00 N ATOM 278 CA ASP A 22 -5.315 -1.526 -1.943 1.00 0.00 C ATOM 279 C ASP A 22 -4.951 -0.230 -1.225 1.00 0.00 C ATOM 280 O ASP A 22 -3.852 0.298 -1.395 1.00 0.00 O ATOM 281 CB ASP A 22 -5.899 -1.213 -3.322 1.00 0.00 C ATOM 282 CG ASP A 22 -6.745 -2.347 -3.863 1.00 0.00 C ATOM 283 OD1 ASP A 22 -6.198 -3.452 -4.066 1.00 0.00 O ATOM 284 OD2 ASP A 22 -7.955 -2.131 -4.083 1.00 0.00 O ATOM 0 H ASP A 22 -7.242 -2.125 -1.374 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.408 -2.118 -2.067 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.505 -0.309 -3.260 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.087 -1.005 -4.019 1.00 0.00 H new ATOM 289 N ARG A 23 -5.882 0.276 -0.422 1.00 0.00 N ATOM 290 CA ARG A 23 -5.660 1.511 0.320 1.00 0.00 C ATOM 291 C ARG A 23 -4.682 1.287 1.469 1.00 0.00 C ATOM 292 O ARG A 23 -3.995 2.212 1.904 1.00 0.00 O ATOM 293 CB ARG A 23 -6.985 2.050 0.863 1.00 0.00 C ATOM 294 CG ARG A 23 -7.539 1.246 2.027 1.00 0.00 C ATOM 295 CD ARG A 23 -8.633 2.006 2.760 1.00 0.00 C ATOM 296 NE ARG A 23 -9.909 1.945 2.053 1.00 0.00 N ATOM 297 CZ ARG A 23 -11.017 2.540 2.482 1.00 0.00 C ATOM 298 NH1 ARG A 23 -11.004 3.238 3.609 1.00 0.00 N ATOM 299 NH2 ARG A 23 -12.140 2.439 1.783 1.00 0.00 N ATOM 0 H ARG A 23 -6.796 -0.150 -0.269 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.230 2.243 -0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.844 3.083 1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.720 2.061 0.058 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.936 0.299 1.660 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.733 1.007 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.753 1.593 3.761 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.334 3.047 2.879 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.952 1.416 1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.142 3.319 4.149 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.856 3.694 3.936 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.154 1.904 0.915 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.990 2.896 2.114 1.00 0.00 H new ATOM 313 N LEU A 24 -4.623 0.052 1.957 1.00 0.00 N ATOM 314 CA LEU A 24 -3.729 -0.295 3.056 1.00 0.00 C ATOM 315 C LEU A 24 -2.287 -0.402 2.572 1.00 0.00 C ATOM 316 O LEU A 24 -1.375 0.163 3.176 1.00 0.00 O ATOM 317 CB LEU A 24 -4.164 -1.614 3.696 1.00 0.00 C ATOM 318 CG LEU A 24 -5.421 -1.557 4.565 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.818 -2.951 5.023 1.00 0.00 C ATOM 320 CD2 LEU A 24 -5.202 -0.642 5.761 1.00 0.00 C ATOM 0 H LEU A 24 -5.184 -0.725 1.609 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.784 0.499 3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.328 -2.343 2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.341 -1.987 4.306 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.235 -1.149 3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.714 -2.890 5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.018 -3.577 4.153 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.006 -3.388 5.605 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.107 -0.614 6.368 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.374 -1.020 6.361 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.968 0.364 5.412 1.00 0.00 H new ATOM 332 N ILE A 25 -2.089 -1.129 1.477 1.00 0.00 N ATOM 333 CA ILE A 25 -0.758 -1.308 0.910 1.00 0.00 C ATOM 334 C ILE A 25 -0.200 0.013 0.390 1.00 0.00 C ATOM 335 O ILE A 25 0.966 0.338 0.613 1.00 0.00 O ATOM 336 CB ILE A 25 -0.768 -2.336 -0.237 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.636 -2.488 -0.826 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.758 -1.918 -1.313 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.461 -3.562 -0.153 1.00 0.00 C ATOM 0 H ILE A 25 -2.833 -1.603 0.965 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.120 -1.678 1.713 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.081 -3.301 0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.553 -2.718 -1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.160 -1.535 -0.746 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.754 -2.654 -2.117 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.758 -1.856 -0.883 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.473 -0.944 -1.711 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.444 -3.613 -0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.576 -3.324 0.904 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.959 -4.524 -0.256 1.00 0.00 H new ATOM 351 N LYS A 26 -1.042 0.772 -0.304 1.00 0.00 N ATOM 352 CA LYS A 26 -0.636 2.059 -0.854 1.00 0.00 C ATOM 353 C LYS A 26 -0.298 3.045 0.260 1.00 0.00 C ATOM 354 O LYS A 26 0.643 3.829 0.143 1.00 0.00 O ATOM 355 CB LYS A 26 -1.747 2.632 -1.737 1.00 0.00 C ATOM 356 CG LYS A 26 -2.945 3.142 -0.954 1.00 0.00 C ATOM 357 CD LYS A 26 -2.783 4.605 -0.576 1.00 0.00 C ATOM 358 CE LYS A 26 -4.128 5.307 -0.476 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.778 5.454 -1.808 1.00 0.00 N ATOM 0 H LYS A 26 -2.010 0.517 -0.499 1.00 0.00 H new ATOM 0 HA LYS A 26 0.257 1.902 -1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.340 3.448 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.080 1.862 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.850 3.017 -1.549 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.072 2.544 -0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.261 4.680 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.164 5.107 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.783 4.743 0.188 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.991 6.291 -0.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.458 6.240 -1.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.054 5.651 -2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.276 4.574 -2.050 1.00 0.00 H new ATOM 373 N SER A 27 -1.072 2.999 1.339 1.00 0.00 N ATOM 374 CA SER A 27 -0.856 3.890 2.473 1.00 0.00 C ATOM 375 C SER A 27 0.329 3.422 3.314 1.00 0.00 C ATOM 376 O SER A 27 0.918 4.200 4.064 1.00 0.00 O ATOM 377 CB SER A 27 -2.114 3.961 3.340 1.00 0.00 C ATOM 378 OG SER A 27 -3.124 4.730 2.711 1.00 0.00 O ATOM 0 H SER A 27 -1.854 2.354 1.452 1.00 0.00 H new ATOM 0 HA SER A 27 -0.634 4.884 2.085 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.485 2.954 3.531 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.868 4.399 4.307 1.00 0.00 H new ATOM 0 HG SER A 27 -3.750 4.133 2.250 1.00 0.00 H new ATOM 384 N HIS A 28 0.672 2.144 3.182 1.00 0.00 N ATOM 385 CA HIS A 28 1.786 1.571 3.928 1.00 0.00 C ATOM 386 C HIS A 28 3.120 2.074 3.385 1.00 0.00 C ATOM 387 O HIS A 28 3.871 2.751 4.087 1.00 0.00 O ATOM 388 CB HIS A 28 1.739 0.044 3.863 1.00 0.00 C ATOM 389 CG HIS A 28 3.083 -0.603 4.005 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.585 -1.035 5.215 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.028 -0.892 3.081 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.783 -1.560 5.029 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.075 -1.487 3.743 1.00 0.00 N ATOM 0 H HIS A 28 0.194 1.486 2.566 1.00 0.00 H new ATOM 0 HA HIS A 28 1.695 1.886 4.967 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.082 -0.325 4.651 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.298 -0.258 2.913 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.106 -0.961 6.113 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.970 -0.692 2.021 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.416 -1.978 5.798 1.00 0.00 H new ATOM 401 N ILE A 29 3.407 1.739 2.132 1.00 0.00 N ATOM 402 CA ILE A 29 4.650 2.158 1.495 1.00 0.00 C ATOM 403 C ILE A 29 4.871 3.658 1.654 1.00 0.00 C ATOM 404 O ILE A 29 6.001 4.142 1.586 1.00 0.00 O ATOM 405 CB ILE A 29 4.662 1.804 -0.004 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.407 0.308 -0.199 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.987 2.208 -0.633 1.00 0.00 C ATOM 408 CD1 ILE A 29 4.447 -0.127 -1.647 1.00 0.00 C ATOM 0 H ILE A 29 2.796 1.179 1.538 1.00 0.00 H new ATOM 0 HA ILE A 29 5.457 1.620 1.993 1.00 0.00 H new ATOM 0 HB ILE A 29 3.864 2.357 -0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.152 -0.256 0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.433 0.056 0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.980 1.951 -1.692 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.130 3.283 -0.521 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.801 1.680 -0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.258 -1.199 -1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.683 0.410 -2.209 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.429 0.094 -2.066 1.00 0.00 H new ATOM 420 N LYS A 30 3.783 4.391 1.867 1.00 0.00 N ATOM 421 CA LYS A 30 3.856 5.837 2.039 1.00 0.00 C ATOM 422 C LYS A 30 4.773 6.201 3.203 1.00 0.00 C ATOM 423 O LYS A 30 5.836 6.791 3.008 1.00 0.00 O ATOM 424 CB LYS A 30 2.459 6.414 2.278 1.00 0.00 C ATOM 425 CG LYS A 30 2.444 7.924 2.442 1.00 0.00 C ATOM 426 CD LYS A 30 2.749 8.631 1.132 1.00 0.00 C ATOM 427 CE LYS A 30 1.480 8.910 0.342 1.00 0.00 C ATOM 428 NZ LYS A 30 1.117 7.771 -0.547 1.00 0.00 N ATOM 0 H LYS A 30 2.840 4.007 1.925 1.00 0.00 H new ATOM 0 HA LYS A 30 4.269 6.266 1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.815 6.141 1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.034 5.956 3.171 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.468 8.241 2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.177 8.216 3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.266 9.569 1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.424 8.018 0.535 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.659 9.108 1.032 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.616 9.810 -0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.635 8.132 -1.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.979 7.263 -0.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.483 7.122 -0.038 1.00 0.00 H new ATOM 442 N THR A 31 4.356 5.845 4.414 1.00 0.00 N ATOM 443 CA THR A 31 5.140 6.133 5.608 1.00 0.00 C ATOM 444 C THR A 31 6.252 5.108 5.797 1.00 0.00 C ATOM 445 O THR A 31 7.339 5.438 6.268 1.00 0.00 O ATOM 446 CB THR A 31 4.255 6.153 6.869 1.00 0.00 C ATOM 447 OG1 THR A 31 5.075 6.217 8.041 1.00 0.00 O ATOM 448 CG2 THR A 31 3.371 4.917 6.929 1.00 0.00 C ATOM 0 H THR A 31 3.479 5.356 4.593 1.00 0.00 H new ATOM 0 HA THR A 31 5.581 7.120 5.466 1.00 0.00 H new ATOM 0 HB THR A 31 3.616 7.035 6.824 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.505 6.231 8.838 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.755 4.953 7.828 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.728 4.887 6.049 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.995 4.024 6.953 1.00 0.00 H new ATOM 456 N ASN A 32 5.972 3.863 5.425 1.00 0.00 N ATOM 457 CA ASN A 32 6.950 2.789 5.554 1.00 0.00 C ATOM 458 C ASN A 32 8.184 3.072 4.703 1.00 0.00 C ATOM 459 O ASN A 32 9.310 3.066 5.202 1.00 0.00 O ATOM 460 CB ASN A 32 6.328 1.453 5.142 1.00 0.00 C ATOM 461 CG ASN A 32 5.432 0.875 6.220 1.00 0.00 C ATOM 462 OD1 ASN A 32 5.789 -0.100 6.882 1.00 0.00 O ATOM 463 ND2 ASN A 32 4.261 1.475 6.400 1.00 0.00 N ATOM 0 H ASN A 32 5.076 3.573 5.032 1.00 0.00 H new ATOM 0 HA ASN A 32 7.256 2.733 6.599 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.750 1.591 4.228 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.121 0.741 4.913 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.615 1.130 7.111 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.007 2.280 5.828 1.00 0.00 H new ATOM 470 N HIS A 33 7.965 3.321 3.416 1.00 0.00 N ATOM 471 CA HIS A 33 9.059 3.609 2.496 1.00 0.00 C ATOM 472 C HIS A 33 8.813 4.917 1.750 1.00 0.00 C ATOM 473 O HIS A 33 8.356 4.931 0.607 1.00 0.00 O ATOM 474 CB HIS A 33 9.228 2.463 1.498 1.00 0.00 C ATOM 475 CG HIS A 33 8.859 1.123 2.055 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.497 0.556 3.138 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.908 0.237 1.675 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.957 -0.621 3.399 1.00 0.00 C ATOM 479 NE2 HIS A 33 7.990 -0.838 2.526 1.00 0.00 N ATOM 0 H HIS A 33 7.040 3.329 2.987 1.00 0.00 H new ATOM 0 HA HIS A 33 9.974 3.712 3.079 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.614 2.664 0.620 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.265 2.435 1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.214 0.354 0.856 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.255 -1.292 4.191 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.400 -1.669 2.490 1.00 0.00 H new ATOM 487 N PRO A 34 9.121 6.043 2.411 1.00 0.00 N ATOM 488 CA PRO A 34 8.941 7.376 1.830 1.00 0.00 C ATOM 489 C PRO A 34 9.926 7.654 0.699 1.00 0.00 C ATOM 490 O PRO A 34 9.534 8.083 -0.385 1.00 0.00 O ATOM 491 CB PRO A 34 9.203 8.316 3.010 1.00 0.00 C ATOM 492 CG PRO A 34 10.085 7.538 3.925 1.00 0.00 C ATOM 493 CD PRO A 34 9.670 6.100 3.776 1.00 0.00 C ATOM 0 HA PRO A 34 7.954 7.495 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.686 9.237 2.683 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.274 8.601 3.503 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.134 7.671 3.662 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.970 7.873 4.956 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.516 5.423 3.898 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.926 5.817 4.521 1.00 0.00 H new ATOM 501 N GLU A 35 11.206 7.405 0.961 1.00 0.00 N ATOM 502 CA GLU A 35 12.246 7.629 -0.036 1.00 0.00 C ATOM 503 C GLU A 35 12.918 6.316 -0.426 1.00 0.00 C ATOM 504 O GLU A 35 13.464 6.186 -1.522 1.00 0.00 O ATOM 505 CB GLU A 35 13.291 8.611 0.497 1.00 0.00 C ATOM 506 CG GLU A 35 12.706 9.710 1.368 1.00 0.00 C ATOM 507 CD GLU A 35 11.553 10.432 0.699 1.00 0.00 C ATOM 508 OE1 GLU A 35 11.545 10.510 -0.547 1.00 0.00 O ATOM 509 OE2 GLU A 35 10.658 10.920 1.422 1.00 0.00 O ATOM 0 H GLU A 35 11.547 7.049 1.854 1.00 0.00 H new ATOM 0 HA GLU A 35 11.777 8.054 -0.923 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.035 8.060 1.073 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.813 9.066 -0.345 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.363 9.279 2.309 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.487 10.429 1.613 1.00 0.00 H new