USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 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= 0.367 USER MOD Set 1.2: A 24 ASN : amide:sc= 1.16 K(o=3.3,f=-4.6) USER MOD Set 1.3: A 27 LYS NZ :NH3+ 180:sc= 1.79 (180deg=0.919) USER MOD Set 2.1: A 12 CYS SG : rot -161:sc= 2.29 USER MOD Set 2.2: A 15 CYS SG : rot -113:sc= 2.23 USER MOD Set 2.3: A 17 LYS NZ :NH3+ 166:sc= 1.33 (180deg=-0.31) USER MOD Set 2.4: A 19 TYR OH : rot -138:sc= 1.02 USER MOD Set 2.5: A 28 HIS : no HD1:sc= 0.981 K(o=8.3,f=0.22) USER MOD Set 2.6: A 33 HIS : no HE2:sc= 0.451 K(o=8.3,f=0.59) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0.977 (180deg=0.922) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.19 (180deg=1.18) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00698) USER MOD Single : A 32 MET CE :methyl -174:sc= 0 (180deg=-0.0547) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.745 -4.290 -1.147 1.00 0.00 N ATOM 127 CA HIS A 11 0.440 -4.839 -0.494 1.00 0.00 C ATOM 128 C HIS A 11 1.690 -3.975 -0.722 1.00 0.00 C ATOM 129 O HIS A 11 1.879 -3.408 -1.802 1.00 0.00 O ATOM 130 CB HIS A 11 0.656 -6.298 -0.934 1.00 0.00 C ATOM 131 CG HIS A 11 1.216 -6.471 -2.327 1.00 0.00 C ATOM 132 ND1 HIS A 11 0.532 -6.363 -3.522 1.00 0.00 N ATOM 133 CD2 HIS A 11 2.513 -6.784 -2.639 1.00 0.00 C ATOM 134 CE1 HIS A 11 1.396 -6.608 -4.522 1.00 0.00 C ATOM 135 NE2 HIS A 11 2.621 -6.867 -4.034 1.00 0.00 N ATOM 0 HA HIS A 11 0.266 -4.827 0.582 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.331 -6.779 -0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.297 -6.824 -0.874 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.314 -6.940 -1.932 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.141 -6.598 -5.571 1.00 0.00 H new ATOM 0 HE2 HIS A 11 3.461 -7.081 -4.571 1.00 0.00 H new ATOM 143 N CYS A 12 2.576 -3.920 0.272 1.00 0.00 N ATOM 144 CA CYS A 12 3.896 -3.326 0.140 1.00 0.00 C ATOM 145 C CYS A 12 4.771 -4.191 -0.774 1.00 0.00 C ATOM 146 O CYS A 12 4.974 -5.387 -0.533 1.00 0.00 O ATOM 147 CB CYS A 12 4.498 -3.125 1.529 1.00 0.00 C ATOM 148 SG CYS A 12 6.089 -2.279 1.328 1.00 0.00 S ATOM 0 H CYS A 12 2.390 -4.293 1.203 1.00 0.00 H new ATOM 0 HA CYS A 12 3.830 -2.345 -0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.828 -2.534 2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.636 -4.084 2.028 1.00 0.00 H new ATOM 0 HG CYS A 12 6.808 -2.447 2.398 1.00 0.00 H new ATOM 153 N ARG A 13 5.316 -3.569 -1.818 1.00 0.00 N ATOM 154 CA ARG A 13 6.257 -4.209 -2.746 1.00 0.00 C ATOM 155 C ARG A 13 7.628 -4.442 -2.092 1.00 0.00 C ATOM 156 O ARG A 13 8.372 -5.312 -2.550 1.00 0.00 O ATOM 157 CB ARG A 13 6.361 -3.360 -4.028 1.00 0.00 C ATOM 158 CG ARG A 13 5.211 -3.568 -5.036 1.00 0.00 C ATOM 159 CD ARG A 13 3.792 -3.267 -4.521 1.00 0.00 C ATOM 160 NE ARG A 13 2.810 -3.290 -5.627 1.00 0.00 N ATOM 161 CZ ARG A 13 1.492 -3.280 -5.537 1.00 0.00 C ATOM 162 NH1 ARG A 13 0.856 -3.246 -4.402 1.00 0.00 N ATOM 163 NH2 ARG A 13 0.760 -3.307 -6.615 1.00 0.00 N ATOM 0 H ARG A 13 5.117 -2.596 -2.049 1.00 0.00 H new ATOM 0 HA ARG A 13 5.880 -5.196 -3.013 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.394 -2.307 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.305 -3.588 -4.523 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.400 -2.939 -5.906 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.239 -4.602 -5.379 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.512 -4.002 -3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.777 -2.291 -4.037 1.00 0.00 H new ATOM 0 HE ARG A 13 3.196 -3.317 -6.571 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.377 -3.226 -3.526 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.164 -3.240 -4.389 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.204 -3.336 -7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.257 -3.299 -6.541 1.00 0.00 H new ATOM 177 N PHE A 14 7.941 -3.725 -1.009 1.00 0.00 N ATOM 178 CA PHE A 14 9.274 -3.667 -0.393 1.00 0.00 C ATOM 179 C PHE A 14 9.400 -4.484 0.907 1.00 0.00 C ATOM 180 O PHE A 14 10.472 -5.040 1.160 1.00 0.00 O ATOM 181 CB PHE A 14 9.641 -2.192 -0.157 1.00 0.00 C ATOM 182 CG PHE A 14 9.417 -1.284 -1.356 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.371 -1.232 -2.392 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.238 -0.519 -1.457 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.142 -0.424 -3.522 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.010 0.286 -2.587 1.00 0.00 C ATOM 187 CZ PHE A 14 8.961 0.329 -3.622 1.00 0.00 C ATOM 0 H PHE A 14 7.254 -3.151 -0.520 1.00 0.00 H new ATOM 0 HA PHE A 14 9.976 -4.133 -1.085 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.056 -1.815 0.682 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.690 -2.134 0.135 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.279 -1.813 -2.319 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.506 -0.551 -0.663 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.876 -0.383 -4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.105 0.871 -2.660 1.00 0.00 H new ATOM 0 HZ PHE A 14 8.783 0.941 -4.494 1.00 0.00 H new ATOM 197 N CYS A 15 8.329 -4.587 1.712 1.00 0.00 N ATOM 198 CA CYS A 15 8.304 -5.335 2.986 1.00 0.00 C ATOM 199 C CYS A 15 7.074 -6.259 3.192 1.00 0.00 C ATOM 200 O CYS A 15 6.870 -6.806 4.281 1.00 0.00 O ATOM 201 CB CYS A 15 8.619 -4.386 4.156 1.00 0.00 C ATOM 202 SG CYS A 15 7.246 -3.265 4.546 1.00 0.00 S ATOM 0 H CYS A 15 7.437 -4.144 1.493 1.00 0.00 H new ATOM 0 HA CYS A 15 9.104 -6.074 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.862 -4.976 5.040 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.504 -3.798 3.912 1.00 0.00 H new ATOM 0 HG CYS A 15 7.589 -2.043 4.263 1.00 0.00 H new ATOM 207 N LYS A 16 6.285 -6.471 2.126 1.00 0.00 N ATOM 208 CA LYS A 16 5.210 -7.480 1.973 1.00 0.00 C ATOM 209 C LYS A 16 4.015 -7.409 2.947 1.00 0.00 C ATOM 210 O LYS A 16 3.221 -8.353 3.017 1.00 0.00 O ATOM 211 CB LYS A 16 5.814 -8.900 1.854 1.00 0.00 C ATOM 212 CG LYS A 16 7.083 -9.043 0.988 1.00 0.00 C ATOM 213 CD LYS A 16 6.962 -8.506 -0.449 1.00 0.00 C ATOM 214 CE LYS A 16 8.269 -8.790 -1.206 1.00 0.00 C ATOM 215 NZ LYS A 16 8.267 -8.203 -2.572 1.00 0.00 N ATOM 0 H LYS A 16 6.384 -5.903 1.284 1.00 0.00 H new ATOM 0 HA LYS A 16 4.724 -7.208 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.045 -9.257 2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.049 -9.562 1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.902 -8.523 1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.355 -10.098 0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.123 -8.980 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.762 -7.435 -0.434 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.109 -8.387 -0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.420 -9.867 -1.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.096 -8.545 -3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.399 -8.487 -3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.304 -7.166 -2.504 1.00 0.00 H new ATOM 229 N LYS A 17 3.846 -6.295 3.670 1.00 0.00 N ATOM 230 CA LYS A 17 2.664 -5.979 4.507 1.00 0.00 C ATOM 231 C LYS A 17 1.449 -5.598 3.644 1.00 0.00 C ATOM 232 O LYS A 17 1.599 -5.408 2.440 1.00 0.00 O ATOM 233 CB LYS A 17 3.025 -4.850 5.487 1.00 0.00 C ATOM 234 CG LYS A 17 4.141 -5.273 6.458 1.00 0.00 C ATOM 235 CD LYS A 17 4.680 -4.081 7.260 1.00 0.00 C ATOM 236 CE LYS A 17 5.942 -4.442 8.058 1.00 0.00 C ATOM 237 NZ LYS A 17 7.067 -4.845 7.172 1.00 0.00 N ATOM 0 H LYS A 17 4.550 -5.557 3.694 1.00 0.00 H new ATOM 0 HA LYS A 17 2.384 -6.868 5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.344 -3.971 4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.139 -4.563 6.054 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.759 -6.030 7.144 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.955 -5.732 5.898 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.905 -3.259 6.580 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.909 -3.727 7.944 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.245 -3.587 8.662 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.715 -5.255 8.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.953 -4.850 7.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.887 -5.797 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.148 -4.170 6.385 1.00 0.00 H new ATOM 251 N LYS A 18 0.255 -5.459 4.236 1.00 0.00 N ATOM 252 CA LYS A 18 -1.005 -5.112 3.542 1.00 0.00 C ATOM 253 C LYS A 18 -1.764 -3.982 4.253 1.00 0.00 C ATOM 254 O LYS A 18 -1.872 -3.989 5.481 1.00 0.00 O ATOM 255 CB LYS A 18 -1.858 -6.393 3.408 1.00 0.00 C ATOM 256 CG LYS A 18 -2.352 -6.675 1.979 1.00 0.00 C ATOM 257 CD LYS A 18 -3.502 -5.784 1.481 1.00 0.00 C ATOM 258 CE LYS A 18 -4.835 -6.104 2.172 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.898 -5.145 1.769 1.00 0.00 N ATOM 0 H LYS A 18 0.129 -5.587 5.240 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.776 -4.727 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.271 -7.245 3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.721 -6.312 4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.510 -6.565 1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.673 -7.715 1.924 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.248 -4.738 1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.615 -5.910 0.404 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.143 -7.119 1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.703 -6.071 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.802 -5.428 2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.644 -4.190 2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.992 -5.146 0.733 1.00 0.00 H new ATOM 273 N TYR A 19 -2.305 -3.037 3.480 1.00 0.00 N ATOM 274 CA TYR A 19 -3.050 -1.860 3.962 1.00 0.00 C ATOM 275 C TYR A 19 -4.534 -1.869 3.566 1.00 0.00 C ATOM 276 O TYR A 19 -4.968 -2.647 2.714 1.00 0.00 O ATOM 277 CB TYR A 19 -2.315 -0.582 3.522 1.00 0.00 C ATOM 278 CG TYR A 19 -1.161 -0.272 4.452 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.392 0.517 5.596 1.00 0.00 C ATOM 280 CD2 TYR A 19 0.099 -0.866 4.247 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.375 0.690 6.554 1.00 0.00 C ATOM 282 CE2 TYR A 19 1.116 -0.702 5.207 1.00 0.00 C ATOM 283 CZ TYR A 19 0.878 0.063 6.371 1.00 0.00 C ATOM 284 OH TYR A 19 1.851 0.199 7.315 1.00 0.00 O ATOM 0 H TYR A 19 -2.236 -3.067 2.463 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.071 -1.893 5.051 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.944 -0.704 2.504 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.012 0.256 3.509 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.352 0.991 5.739 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.285 -1.446 3.355 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.552 1.301 7.427 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.081 -1.162 5.053 1.00 0.00 H new ATOM 0 HH TYR A 19 2.715 0.345 6.876 1.00 0.00 H new ATOM 294 N SER A 20 -5.328 -1.009 4.208 1.00 0.00 N ATOM 295 CA SER A 20 -6.786 -0.906 4.026 1.00 0.00 C ATOM 296 C SER A 20 -7.209 -0.268 2.696 1.00 0.00 C ATOM 297 O SER A 20 -8.287 -0.573 2.178 1.00 0.00 O ATOM 298 CB SER A 20 -7.375 -0.111 5.198 1.00 0.00 C ATOM 299 OG SER A 20 -6.710 1.139 5.362 1.00 0.00 O ATOM 0 H SER A 20 -4.967 -0.343 4.891 1.00 0.00 H new ATOM 0 HA SER A 20 -7.175 -1.924 4.001 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.438 0.060 5.027 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.290 -0.694 6.115 1.00 0.00 H new ATOM 0 HG SER A 20 -7.107 1.625 6.115 1.00 0.00 H new ATOM 305 N ASP A 21 -6.366 0.592 2.123 1.00 0.00 N ATOM 306 CA ASP A 21 -6.582 1.290 0.850 1.00 0.00 C ATOM 307 C ASP A 21 -5.231 1.644 0.201 1.00 0.00 C ATOM 308 O ASP A 21 -4.235 1.838 0.907 1.00 0.00 O ATOM 309 CB ASP A 21 -7.417 2.556 1.109 1.00 0.00 C ATOM 310 CG ASP A 21 -7.924 3.178 -0.200 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.180 3.984 -0.800 1.00 0.00 O ATOM 312 OD2 ASP A 21 -9.045 2.832 -0.641 1.00 0.00 O ATOM 0 H ASP A 21 -5.472 0.834 2.551 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.123 0.642 0.160 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.265 2.308 1.747 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.814 3.286 1.649 1.00 0.00 H new ATOM 317 N VAL A 22 -5.177 1.779 -1.131 1.00 0.00 N ATOM 318 CA VAL A 22 -3.951 2.198 -1.839 1.00 0.00 C ATOM 319 C VAL A 22 -3.449 3.555 -1.347 1.00 0.00 C ATOM 320 O VAL A 22 -2.246 3.751 -1.182 1.00 0.00 O ATOM 321 CB VAL A 22 -4.157 2.207 -3.366 1.00 0.00 C ATOM 322 CG1 VAL A 22 -4.940 3.406 -3.915 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.824 2.112 -4.114 1.00 0.00 C ATOM 0 H VAL A 22 -5.971 1.604 -1.747 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.182 1.460 -1.610 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.768 1.323 -3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.030 3.317 -4.998 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.934 3.426 -3.469 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.413 4.328 -3.669 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.008 2.121 -5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.195 2.961 -3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.318 1.186 -3.840 1.00 0.00 H new ATOM 333 N LYS A 23 -4.357 4.475 -1.006 1.00 0.00 N ATOM 334 CA LYS A 23 -3.978 5.802 -0.517 1.00 0.00 C ATOM 335 C LYS A 23 -3.386 5.770 0.898 1.00 0.00 C ATOM 336 O LYS A 23 -2.807 6.765 1.327 1.00 0.00 O ATOM 337 CB LYS A 23 -5.166 6.778 -0.620 1.00 0.00 C ATOM 338 CG LYS A 23 -5.744 6.962 -2.037 1.00 0.00 C ATOM 339 CD LYS A 23 -4.737 7.545 -3.044 1.00 0.00 C ATOM 340 CE LYS A 23 -5.349 7.736 -4.441 1.00 0.00 C ATOM 341 NZ LYS A 23 -6.366 8.822 -4.479 1.00 0.00 N ATOM 0 H LYS A 23 -5.364 4.323 -1.061 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.180 6.166 -1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.962 6.427 0.037 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.849 7.751 -0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.095 5.998 -2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.612 7.619 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.373 8.504 -2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.874 6.883 -3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.555 7.962 -5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.809 6.802 -4.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.709 8.942 -5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.163 8.573 -3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.937 9.711 -4.151 1.00 0.00 H new ATOM 355 N ASN A 24 -3.497 4.649 1.617 1.00 0.00 N ATOM 356 CA ASN A 24 -2.808 4.385 2.888 1.00 0.00 C ATOM 357 C ASN A 24 -1.505 3.586 2.680 1.00 0.00 C ATOM 358 O ASN A 24 -0.527 3.819 3.389 1.00 0.00 O ATOM 359 CB ASN A 24 -3.788 3.695 3.854 1.00 0.00 C ATOM 360 CG ASN A 24 -4.941 4.597 4.276 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.869 5.820 4.223 1.00 0.00 O ATOM 362 ND2 ASN A 24 -6.037 4.029 4.717 1.00 0.00 N ATOM 0 H ASN A 24 -4.089 3.873 1.322 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.495 5.329 3.335 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.189 2.800 3.378 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.246 3.368 4.741 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.825 4.604 5.014 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.101 3.012 4.763 1.00 0.00 H new ATOM 369 N LEU A 25 -1.439 2.726 1.657 1.00 0.00 N ATOM 370 CA LEU A 25 -0.191 2.083 1.228 1.00 0.00 C ATOM 371 C LEU A 25 0.862 3.120 0.790 1.00 0.00 C ATOM 372 O LEU A 25 2.024 3.012 1.172 1.00 0.00 O ATOM 373 CB LEU A 25 -0.509 1.076 0.107 1.00 0.00 C ATOM 374 CG LEU A 25 0.735 0.423 -0.519 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.470 -0.465 0.482 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.335 -0.412 -1.732 1.00 0.00 C ATOM 0 H LEU A 25 -2.251 2.456 1.102 1.00 0.00 H new ATOM 0 HA LEU A 25 0.246 1.548 2.071 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.154 0.294 0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.072 1.585 -0.675 1.00 0.00 H new ATOM 0 HG LEU A 25 1.407 1.225 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.343 -0.908 0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.790 0.135 1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.803 -1.256 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.223 -0.870 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.361 -1.192 -1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.143 0.229 -2.473 1.00 0.00 H new ATOM 388 N ILE A 26 0.475 4.165 0.053 1.00 0.00 N ATOM 389 CA ILE A 26 1.390 5.251 -0.328 1.00 0.00 C ATOM 390 C ILE A 26 1.917 6.019 0.906 1.00 0.00 C ATOM 391 O ILE A 26 3.098 6.378 0.930 1.00 0.00 O ATOM 392 CB ILE A 26 0.701 6.136 -1.393 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.857 5.562 -2.823 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.272 7.563 -1.436 1.00 0.00 C ATOM 395 CD1 ILE A 26 0.542 4.083 -3.063 1.00 0.00 C ATOM 0 H ILE A 26 -0.476 4.284 -0.296 1.00 0.00 H new ATOM 0 HA ILE A 26 2.291 4.842 -0.785 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.347 6.153 -1.093 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.218 6.147 -3.485 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.886 5.735 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.752 8.140 -2.201 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.134 8.040 -0.465 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.335 7.522 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.702 3.843 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.197 3.467 -2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.497 3.885 -2.799 1.00 0.00 H new ATOM 407 N LYS A 27 1.110 6.195 1.967 1.00 0.00 N ATOM 408 CA LYS A 27 1.580 6.770 3.249 1.00 0.00 C ATOM 409 C LYS A 27 2.621 5.877 3.932 1.00 0.00 C ATOM 410 O LYS A 27 3.595 6.388 4.481 1.00 0.00 O ATOM 411 CB LYS A 27 0.420 7.023 4.232 1.00 0.00 C ATOM 412 CG LYS A 27 -0.628 8.028 3.739 1.00 0.00 C ATOM 413 CD LYS A 27 -1.722 8.208 4.807 1.00 0.00 C ATOM 414 CE LYS A 27 -2.879 9.099 4.340 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.804 8.383 3.422 1.00 0.00 N ATOM 0 H LYS A 27 0.121 5.946 1.965 1.00 0.00 H new ATOM 0 HA LYS A 27 2.041 7.723 2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.075 6.075 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.832 7.381 5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.154 8.986 3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.071 7.677 2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.114 7.230 5.085 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.278 8.640 5.704 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.434 9.455 5.208 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.478 9.978 3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.570 9.024 3.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.281 8.065 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.208 7.558 3.910 1.00 0.00 H new ATOM 429 N HIS A 28 2.462 4.554 3.857 1.00 0.00 N ATOM 430 CA HIS A 28 3.471 3.601 4.323 1.00 0.00 C ATOM 431 C HIS A 28 4.770 3.709 3.507 1.00 0.00 C ATOM 432 O HIS A 28 5.844 3.845 4.091 1.00 0.00 O ATOM 433 CB HIS A 28 2.888 2.181 4.302 1.00 0.00 C ATOM 434 CG HIS A 28 3.919 1.098 4.501 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.323 0.574 5.703 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.616 0.444 3.521 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.247 -0.366 5.469 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.479 -0.485 4.140 1.00 0.00 N ATOM 0 H HIS A 28 1.628 4.112 3.470 1.00 0.00 H new ATOM 0 HA HIS A 28 3.738 3.844 5.351 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.131 2.097 5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.383 2.019 3.349 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.522 0.610 2.458 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.739 -0.949 6.234 1.00 0.00 H new ATOM 0 HE2 HIS A 28 6.139 -1.114 3.683 1.00 0.00 H new ATOM 446 N ILE A 29 4.695 3.707 2.170 1.00 0.00 N ATOM 447 CA ILE A 29 5.882 3.777 1.299 1.00 0.00 C ATOM 448 C ILE A 29 6.668 5.072 1.544 1.00 0.00 C ATOM 449 O ILE A 29 7.882 5.010 1.749 1.00 0.00 O ATOM 450 CB ILE A 29 5.500 3.611 -0.190 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.888 2.216 -0.468 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.720 3.822 -1.112 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.116 2.163 -1.794 1.00 0.00 C ATOM 0 H ILE A 29 3.813 3.657 1.660 1.00 0.00 H new ATOM 0 HA ILE A 29 6.536 2.943 1.556 1.00 0.00 H new ATOM 0 HB ILE A 29 4.753 4.375 -0.407 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.684 1.471 -0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.218 1.948 0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.416 3.698 -2.151 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.116 4.827 -0.967 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.490 3.090 -0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.709 1.162 -1.938 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.301 2.887 -1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.789 2.402 -2.617 1.00 0.00 H new ATOM 465 N ARG A 30 6.002 6.235 1.580 1.00 0.00 N ATOM 466 CA ARG A 30 6.669 7.543 1.738 1.00 0.00 C ATOM 467 C ARG A 30 7.316 7.754 3.114 1.00 0.00 C ATOM 468 O ARG A 30 8.252 8.540 3.236 1.00 0.00 O ATOM 469 CB ARG A 30 5.696 8.672 1.361 1.00 0.00 C ATOM 470 CG ARG A 30 4.724 9.074 2.473 1.00 0.00 C ATOM 471 CD ARG A 30 3.671 10.035 1.920 1.00 0.00 C ATOM 472 NE ARG A 30 2.772 10.524 2.985 1.00 0.00 N ATOM 473 CZ ARG A 30 1.723 11.312 2.829 1.00 0.00 C ATOM 474 NH1 ARG A 30 1.331 11.722 1.657 1.00 0.00 N ATOM 475 NH2 ARG A 30 1.039 11.709 3.864 1.00 0.00 N ATOM 0 H ARG A 30 4.987 6.299 1.501 1.00 0.00 H new ATOM 0 HA ARG A 30 7.512 7.561 1.047 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.274 9.548 1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.121 8.362 0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.240 8.188 2.884 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.268 9.548 3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.164 10.881 1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.085 9.531 1.151 1.00 0.00 H new ATOM 0 HE ARG A 30 2.982 10.223 3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.839 11.435 0.820 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.516 12.330 1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.312 11.412 4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.230 12.317 3.738 1.00 0.00 H new ATOM 489 N ASP A 31 6.827 7.052 4.137 1.00 0.00 N ATOM 490 CA ASP A 31 7.334 7.129 5.514 1.00 0.00 C ATOM 491 C ASP A 31 8.405 6.066 5.836 1.00 0.00 C ATOM 492 O ASP A 31 9.358 6.357 6.564 1.00 0.00 O ATOM 493 CB ASP A 31 6.146 7.028 6.482 1.00 0.00 C ATOM 494 CG ASP A 31 6.545 7.372 7.927 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.940 8.535 8.185 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.433 6.495 8.817 1.00 0.00 O ATOM 0 H ASP A 31 6.051 6.399 4.033 1.00 0.00 H new ATOM 0 HA ASP A 31 7.838 8.088 5.631 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.354 7.702 6.155 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.738 6.018 6.450 1.00 0.00 H new ATOM 501 N MET A 32 8.276 4.850 5.288 1.00 0.00 N ATOM 502 CA MET A 32 9.125 3.693 5.623 1.00 0.00 C ATOM 503 C MET A 32 10.226 3.388 4.597 1.00 0.00 C ATOM 504 O MET A 32 11.236 2.785 4.966 1.00 0.00 O ATOM 505 CB MET A 32 8.250 2.440 5.813 1.00 0.00 C ATOM 506 CG MET A 32 7.239 2.563 6.962 1.00 0.00 C ATOM 507 SD MET A 32 7.938 2.806 8.623 1.00 0.00 S ATOM 508 CE MET A 32 8.776 1.217 8.882 1.00 0.00 C ATOM 0 H MET A 32 7.567 4.637 4.587 1.00 0.00 H new ATOM 0 HA MET A 32 9.636 3.965 6.547 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.712 2.240 4.887 1.00 0.00 H new ATOM 0 HB3 MET A 32 8.895 1.581 5.999 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.573 3.398 6.745 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.626 1.662 6.977 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.163 1.171 9.900 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.068 0.403 8.726 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.601 1.121 8.176 1.00 0.00 H new ATOM 518 N HIS A 33 10.048 3.769 3.324 1.00 0.00 N ATOM 519 CA HIS A 33 10.923 3.341 2.218 1.00 0.00 C ATOM 520 C HIS A 33 11.453 4.506 1.365 1.00 0.00 C ATOM 521 O HIS A 33 12.658 4.576 1.120 1.00 0.00 O ATOM 522 CB HIS A 33 10.172 2.309 1.357 1.00 0.00 C ATOM 523 CG HIS A 33 9.644 1.124 2.131 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.351 0.353 3.026 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.366 0.638 2.111 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.527 -0.569 3.540 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.286 -0.446 3.012 1.00 0.00 N ATOM 0 H HIS A 33 9.291 4.385 3.029 1.00 0.00 H new ATOM 0 HA HIS A 33 11.811 2.886 2.656 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.338 2.805 0.860 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.841 1.949 0.575 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.338 0.465 3.259 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.555 1.019 1.508 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.813 -1.308 4.274 1.00 0.00 H new