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 12 CYS SG : rot 128:sc= 2.57 USER MOD Set 1.2: A 15 CYS SG : rot -39:sc= 2.4 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 165:sc= 1.26 (180deg=-0.206) USER MOD Set 1.4: A 19 TYR OH : rot -173:sc= 0.0939 USER MOD Set 1.5: A 28 HIS : no HE2:sc= 0.668 K(o=7.4,f=1.1) USER MOD Set 1.6: A 33 HIS : no HD1:sc= 0.391 K(o=7.4,f=0.091) USER MOD Set 2.1: A 11 HIS : no HE2:sc= 0.535 K(o=1.5,f=-2.8) USER MOD Set 2.2: A 18 LYS NZ :NH3+ 156:sc= 1 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 1.08 (180deg=1.06) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.904 K(o=0.9,f=-0.0085) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -173:sc= 0 (180deg=-0.055) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.835 -4.001 -1.125 1.00 0.00 N ATOM 127 CA HIS A 11 0.299 -4.566 -0.375 1.00 0.00 C ATOM 128 C HIS A 11 1.614 -3.825 -0.675 1.00 0.00 C ATOM 129 O HIS A 11 1.832 -3.352 -1.795 1.00 0.00 O ATOM 130 CB HIS A 11 0.467 -6.065 -0.695 1.00 0.00 C ATOM 131 CG HIS A 11 -0.642 -7.005 -0.268 1.00 0.00 C ATOM 132 ND1 HIS A 11 -1.843 -6.694 0.336 1.00 0.00 N ATOM 133 CD2 HIS A 11 -0.627 -8.366 -0.423 1.00 0.00 C ATOM 134 CE1 HIS A 11 -2.537 -7.828 0.519 1.00 0.00 C ATOM 135 NE2 HIS A 11 -1.825 -8.885 0.090 1.00 0.00 N ATOM 0 HA HIS A 11 0.075 -4.442 0.684 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.595 -6.165 -1.773 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.393 -6.405 -0.231 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.152 -5.758 0.599 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.172 -8.942 -0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.526 -7.884 0.949 1.00 0.00 H new ATOM 143 N CYS A 12 2.509 -3.763 0.316 1.00 0.00 N ATOM 144 CA CYS A 12 3.846 -3.184 0.187 1.00 0.00 C ATOM 145 C CYS A 12 4.737 -4.013 -0.757 1.00 0.00 C ATOM 146 O CYS A 12 4.816 -5.242 -0.654 1.00 0.00 O ATOM 147 CB CYS A 12 4.447 -3.032 1.588 1.00 0.00 C ATOM 148 SG CYS A 12 6.070 -2.237 1.453 1.00 0.00 S ATOM 0 H CYS A 12 2.318 -4.123 1.251 1.00 0.00 H new ATOM 0 HA CYS A 12 3.779 -2.198 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.787 -2.435 2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.545 -4.008 2.063 1.00 0.00 H new ATOM 0 HG CYS A 12 6.118 -1.210 2.249 1.00 0.00 H new ATOM 153 N ARG A 13 5.448 -3.328 -1.658 1.00 0.00 N ATOM 154 CA ARG A 13 6.434 -3.937 -2.570 1.00 0.00 C ATOM 155 C ARG A 13 7.762 -4.255 -1.876 1.00 0.00 C ATOM 156 O ARG A 13 8.499 -5.127 -2.340 1.00 0.00 O ATOM 157 CB ARG A 13 6.663 -3.010 -3.779 1.00 0.00 C ATOM 158 CG ARG A 13 5.397 -2.838 -4.637 1.00 0.00 C ATOM 159 CD ARG A 13 5.688 -1.966 -5.864 1.00 0.00 C ATOM 160 NE ARG A 13 4.487 -1.807 -6.707 1.00 0.00 N ATOM 161 CZ ARG A 13 4.412 -1.164 -7.858 1.00 0.00 C ATOM 162 NH1 ARG A 13 5.442 -0.569 -8.391 1.00 0.00 N ATOM 163 NH2 ARG A 13 3.284 -1.106 -8.509 1.00 0.00 N ATOM 0 H ARG A 13 5.357 -2.319 -1.780 1.00 0.00 H new ATOM 0 HA ARG A 13 6.025 -4.889 -2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.995 -2.033 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.465 -3.415 -4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.033 -3.814 -4.957 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.606 -2.383 -4.040 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.040 -0.986 -5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.489 -2.416 -6.450 1.00 0.00 H new ATOM 0 HE ARG A 13 3.628 -2.238 -6.366 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.345 -0.590 -7.917 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.345 -0.082 -9.282 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.452 -1.559 -8.130 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.233 -0.608 -9.398 1.00 0.00 H new ATOM 177 N PHE A 14 8.059 -3.588 -0.761 1.00 0.00 N ATOM 178 CA PHE A 14 9.371 -3.606 -0.105 1.00 0.00 C ATOM 179 C PHE A 14 9.419 -4.492 1.152 1.00 0.00 C ATOM 180 O PHE A 14 10.445 -5.128 1.403 1.00 0.00 O ATOM 181 CB PHE A 14 9.772 -2.159 0.223 1.00 0.00 C ATOM 182 CG PHE A 14 9.693 -1.189 -0.944 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.800 -1.015 -1.798 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.508 -0.463 -1.187 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.723 -0.123 -2.883 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.429 0.422 -2.276 1.00 0.00 C ATOM 187 CZ PHE A 14 9.539 0.595 -3.122 1.00 0.00 C ATOM 0 H PHE A 14 7.378 -3.005 -0.275 1.00 0.00 H new ATOM 0 HA PHE A 14 10.085 -4.054 -0.796 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.130 -1.793 1.024 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.792 -2.159 0.607 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.710 -1.568 -1.619 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.658 -0.588 -0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.575 0.010 -3.533 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.517 0.969 -2.463 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.481 1.280 -3.955 1.00 0.00 H new ATOM 197 N CYS A 15 8.318 -4.563 1.917 1.00 0.00 N ATOM 198 CA CYS A 15 8.209 -5.348 3.160 1.00 0.00 C ATOM 199 C CYS A 15 6.935 -6.224 3.274 1.00 0.00 C ATOM 200 O CYS A 15 6.706 -6.861 4.306 1.00 0.00 O ATOM 201 CB CYS A 15 8.477 -4.433 4.369 1.00 0.00 C ATOM 202 SG CYS A 15 7.126 -3.264 4.692 1.00 0.00 S ATOM 0 H CYS A 15 7.459 -4.065 1.684 1.00 0.00 H new ATOM 0 HA CYS A 15 8.988 -6.110 3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.636 -5.048 5.254 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.398 -3.876 4.198 1.00 0.00 H new ATOM 0 HG CYS A 15 6.659 -2.818 3.564 1.00 0.00 H new ATOM 207 N LYS A 16 6.136 -6.302 2.194 1.00 0.00 N ATOM 208 CA LYS A 16 5.001 -7.232 1.989 1.00 0.00 C ATOM 209 C LYS A 16 3.860 -7.151 3.027 1.00 0.00 C ATOM 210 O LYS A 16 3.030 -8.061 3.114 1.00 0.00 O ATOM 211 CB LYS A 16 5.528 -8.662 1.715 1.00 0.00 C ATOM 212 CG LYS A 16 6.091 -8.894 0.298 1.00 0.00 C ATOM 213 CD LYS A 16 7.352 -8.095 -0.071 1.00 0.00 C ATOM 214 CE LYS A 16 7.920 -8.613 -1.399 1.00 0.00 C ATOM 215 NZ LYS A 16 9.139 -7.870 -1.814 1.00 0.00 N ATOM 0 H LYS A 16 6.269 -5.684 1.393 1.00 0.00 H new ATOM 0 HA LYS A 16 4.482 -6.888 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.309 -8.889 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.717 -9.370 1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.313 -9.955 0.187 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.310 -8.655 -0.424 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.111 -7.035 -0.156 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.099 -8.190 0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.157 -9.673 -1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.161 -8.526 -2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.527 -8.296 -2.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.894 -6.876 -1.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.849 -7.917 -1.056 1.00 0.00 H new ATOM 229 N LYS A 17 3.766 -6.046 3.775 1.00 0.00 N ATOM 230 CA LYS A 17 2.627 -5.723 4.660 1.00 0.00 C ATOM 231 C LYS A 17 1.359 -5.393 3.863 1.00 0.00 C ATOM 232 O LYS A 17 1.426 -5.068 2.675 1.00 0.00 O ATOM 233 CB LYS A 17 2.995 -4.574 5.610 1.00 0.00 C ATOM 234 CG LYS A 17 4.135 -4.969 6.561 1.00 0.00 C ATOM 235 CD LYS A 17 4.602 -3.774 7.404 1.00 0.00 C ATOM 236 CE LYS A 17 5.817 -4.107 8.282 1.00 0.00 C ATOM 237 NZ LYS A 17 6.986 -4.556 7.479 1.00 0.00 N ATOM 0 H LYS A 17 4.493 -5.331 3.786 1.00 0.00 H new ATOM 0 HA LYS A 17 2.409 -6.610 5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.292 -3.701 5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.119 -4.287 6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.800 -5.771 7.219 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.974 -5.359 5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.853 -2.944 6.743 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.781 -3.439 8.038 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.094 -3.228 8.864 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.546 -4.887 8.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.843 -4.525 8.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.827 -5.529 7.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.106 -3.928 6.659 1.00 0.00 H new ATOM 251 N LYS A 18 0.205 -5.473 4.530 1.00 0.00 N ATOM 252 CA LYS A 18 -1.141 -5.412 3.935 1.00 0.00 C ATOM 253 C LYS A 18 -1.912 -4.158 4.371 1.00 0.00 C ATOM 254 O LYS A 18 -1.849 -3.766 5.539 1.00 0.00 O ATOM 255 CB LYS A 18 -1.911 -6.681 4.337 1.00 0.00 C ATOM 256 CG LYS A 18 -1.236 -7.984 3.867 1.00 0.00 C ATOM 257 CD LYS A 18 -2.087 -9.210 4.232 1.00 0.00 C ATOM 258 CE LYS A 18 -1.425 -10.520 3.784 1.00 0.00 C ATOM 259 NZ LYS A 18 -1.657 -10.812 2.343 1.00 0.00 N ATOM 0 H LYS A 18 0.177 -5.587 5.543 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.039 -5.355 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.014 -6.705 5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.918 -6.632 3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.085 -7.950 2.788 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.250 -8.072 4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.246 -9.234 5.310 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.069 -9.122 3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.353 -10.464 3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.812 -11.343 4.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.903 -11.435 1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.577 -11.282 2.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.653 -9.923 1.804 1.00 0.00 H new ATOM 273 N TYR A 19 -2.676 -3.574 3.447 1.00 0.00 N ATOM 274 CA TYR A 19 -3.528 -2.393 3.650 1.00 0.00 C ATOM 275 C TYR A 19 -4.904 -2.564 2.985 1.00 0.00 C ATOM 276 O TYR A 19 -5.052 -3.306 2.014 1.00 0.00 O ATOM 277 CB TYR A 19 -2.810 -1.140 3.118 1.00 0.00 C ATOM 278 CG TYR A 19 -1.598 -0.760 3.947 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.780 -0.045 5.147 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.310 -1.193 3.572 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.683 0.210 5.988 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.791 -0.938 4.412 1.00 0.00 C ATOM 283 CZ TYR A 19 0.602 -0.252 5.633 1.00 0.00 C ATOM 284 OH TYR A 19 1.640 -0.054 6.488 1.00 0.00 O ATOM 0 H TYR A 19 -2.722 -3.925 2.490 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.704 -2.276 4.719 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.499 -1.315 2.088 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.510 -0.305 3.103 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.763 0.308 5.421 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.168 -1.720 2.640 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.824 0.760 6.907 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.779 -1.266 4.124 1.00 0.00 H new ATOM 0 HH TYR A 19 2.476 -0.328 6.056 1.00 0.00 H new ATOM 294 N SER A 20 -5.912 -1.857 3.501 1.00 0.00 N ATOM 295 CA SER A 20 -7.296 -1.902 2.989 1.00 0.00 C ATOM 296 C SER A 20 -7.574 -0.902 1.853 1.00 0.00 C ATOM 297 O SER A 20 -8.648 -0.930 1.252 1.00 0.00 O ATOM 298 CB SER A 20 -8.288 -1.667 4.135 1.00 0.00 C ATOM 299 OG SER A 20 -8.065 -2.585 5.196 1.00 0.00 O ATOM 0 H SER A 20 -5.795 -1.228 4.295 1.00 0.00 H new ATOM 0 HA SER A 20 -7.427 -2.897 2.564 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.187 -0.647 4.505 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.308 -1.773 3.766 1.00 0.00 H new ATOM 0 HG SER A 20 -8.708 -2.415 5.916 1.00 0.00 H new ATOM 305 N ASP A 21 -6.629 0.002 1.577 1.00 0.00 N ATOM 306 CA ASP A 21 -6.740 1.092 0.602 1.00 0.00 C ATOM 307 C ASP A 21 -5.360 1.534 0.081 1.00 0.00 C ATOM 308 O ASP A 21 -4.323 1.247 0.686 1.00 0.00 O ATOM 309 CB ASP A 21 -7.483 2.279 1.237 1.00 0.00 C ATOM 310 CG ASP A 21 -6.671 2.944 2.356 1.00 0.00 C ATOM 311 OD1 ASP A 21 -5.872 3.855 2.051 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.822 2.562 3.539 1.00 0.00 O ATOM 0 H ASP A 21 -5.725 -0.006 2.049 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.306 0.726 -0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.709 3.017 0.467 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.436 1.935 1.638 1.00 0.00 H new ATOM 317 N VAL A 22 -5.344 2.245 -1.052 1.00 0.00 N ATOM 318 CA VAL A 22 -4.104 2.686 -1.719 1.00 0.00 C ATOM 319 C VAL A 22 -3.414 3.851 -1.005 1.00 0.00 C ATOM 320 O VAL A 22 -2.194 3.988 -1.087 1.00 0.00 O ATOM 321 CB VAL A 22 -4.391 3.026 -3.196 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.126 4.359 -3.400 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.118 3.010 -4.044 1.00 0.00 C ATOM 0 H VAL A 22 -6.193 2.534 -1.538 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.402 1.854 -1.671 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.061 2.235 -3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.290 4.525 -4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.086 4.327 -2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.524 5.172 -2.995 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.366 3.255 -5.077 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.413 3.745 -3.656 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.667 2.019 -4.004 1.00 0.00 H new ATOM 333 N LYS A 23 -4.163 4.697 -0.289 1.00 0.00 N ATOM 334 CA LYS A 23 -3.633 5.945 0.275 1.00 0.00 C ATOM 335 C LYS A 23 -2.760 5.681 1.503 1.00 0.00 C ATOM 336 O LYS A 23 -1.667 6.238 1.606 1.00 0.00 O ATOM 337 CB LYS A 23 -4.781 6.921 0.586 1.00 0.00 C ATOM 338 CG LYS A 23 -5.539 7.346 -0.683 1.00 0.00 C ATOM 339 CD LYS A 23 -6.671 8.325 -0.345 1.00 0.00 C ATOM 340 CE LYS A 23 -7.404 8.746 -1.626 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.510 9.696 -1.335 1.00 0.00 N ATOM 0 H LYS A 23 -5.149 4.538 -0.084 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.989 6.411 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.476 6.452 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.380 7.805 1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.848 7.812 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.950 6.466 -1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.371 7.858 0.347 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.265 9.204 0.156 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.698 9.209 -2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.804 7.863 -2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.984 9.960 -2.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.196 9.245 -0.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.125 10.549 -0.882 1.00 0.00 H new ATOM 355 N ASN A 24 -3.181 4.769 2.381 1.00 0.00 N ATOM 356 CA ASN A 24 -2.370 4.287 3.502 1.00 0.00 C ATOM 357 C ASN A 24 -1.142 3.486 3.032 1.00 0.00 C ATOM 358 O ASN A 24 -0.072 3.612 3.629 1.00 0.00 O ATOM 359 CB ASN A 24 -3.254 3.479 4.467 1.00 0.00 C ATOM 360 CG ASN A 24 -4.110 4.382 5.340 1.00 0.00 C ATOM 361 OD1 ASN A 24 -3.612 5.134 6.169 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.414 4.358 5.193 1.00 0.00 N ATOM 0 H ASN A 24 -4.105 4.339 2.334 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.972 5.150 4.035 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.897 2.810 3.896 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.624 2.853 5.099 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.003 4.962 5.766 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.838 3.735 4.505 1.00 0.00 H new ATOM 369 N LEU A 25 -1.249 2.738 1.925 1.00 0.00 N ATOM 370 CA LEU A 25 -0.102 2.081 1.285 1.00 0.00 C ATOM 371 C LEU A 25 0.921 3.106 0.754 1.00 0.00 C ATOM 372 O LEU A 25 2.113 2.987 1.036 1.00 0.00 O ATOM 373 CB LEU A 25 -0.621 1.135 0.184 1.00 0.00 C ATOM 374 CG LEU A 25 0.479 0.524 -0.704 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.470 -0.320 0.095 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.151 -0.365 -1.773 1.00 0.00 C ATOM 0 H LEU A 25 -2.135 2.572 1.448 1.00 0.00 H new ATOM 0 HA LEU A 25 0.438 1.489 2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.183 0.327 0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.319 1.683 -0.449 1.00 0.00 H new ATOM 0 HG LEU A 25 1.019 1.357 -1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.225 -0.728 -0.577 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.953 0.302 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.940 -1.137 0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.633 -0.794 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.713 -1.167 -1.294 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.823 0.230 -2.391 1.00 0.00 H new ATOM 388 N ILE A 26 0.477 4.144 0.041 1.00 0.00 N ATOM 389 CA ILE A 26 1.362 5.213 -0.456 1.00 0.00 C ATOM 390 C ILE A 26 2.005 5.976 0.711 1.00 0.00 C ATOM 391 O ILE A 26 3.214 6.215 0.685 1.00 0.00 O ATOM 392 CB ILE A 26 0.602 6.128 -1.447 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.349 5.358 -2.765 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.392 7.418 -1.741 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.632 6.051 -3.720 1.00 0.00 C ATOM 0 H ILE A 26 -0.503 4.272 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 26 2.185 4.769 -1.016 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.347 6.412 -0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.300 5.217 -3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.034 4.366 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.830 8.037 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.548 7.968 -0.813 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.357 7.162 -2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.754 5.446 -4.619 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.598 6.168 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.243 7.032 -3.993 1.00 0.00 H new ATOM 407 N LYS A 27 1.252 6.290 1.774 1.00 0.00 N ATOM 408 CA LYS A 27 1.784 6.915 2.997 1.00 0.00 C ATOM 409 C LYS A 27 2.848 6.040 3.673 1.00 0.00 C ATOM 410 O LYS A 27 3.901 6.554 4.047 1.00 0.00 O ATOM 411 CB LYS A 27 0.612 7.247 3.940 1.00 0.00 C ATOM 412 CG LYS A 27 1.014 7.907 5.269 1.00 0.00 C ATOM 413 CD LYS A 27 1.745 9.249 5.100 1.00 0.00 C ATOM 414 CE LYS A 27 2.014 9.871 6.475 1.00 0.00 C ATOM 415 NZ LYS A 27 2.711 11.181 6.361 1.00 0.00 N ATOM 0 H LYS A 27 0.248 6.117 1.811 1.00 0.00 H new ATOM 0 HA LYS A 27 2.294 7.841 2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.079 7.909 3.417 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.069 6.327 4.158 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.119 8.065 5.871 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.655 7.222 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.685 9.097 4.569 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.143 9.928 4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.071 10.006 7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.619 9.188 7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.876 11.571 7.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.623 11.048 5.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.122 11.841 5.814 1.00 0.00 H new ATOM 429 N HIS A 28 2.626 4.728 3.761 1.00 0.00 N ATOM 430 CA HIS A 28 3.614 3.766 4.263 1.00 0.00 C ATOM 431 C HIS A 28 4.901 3.770 3.421 1.00 0.00 C ATOM 432 O HIS A 28 5.994 3.859 3.978 1.00 0.00 O ATOM 433 CB HIS A 28 2.978 2.370 4.314 1.00 0.00 C ATOM 434 CG HIS A 28 3.969 1.262 4.562 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.485 0.892 5.779 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.540 0.454 3.616 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.334 -0.125 5.589 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.415 -0.437 4.272 1.00 0.00 N ATOM 0 H HIS A 28 1.745 4.296 3.483 1.00 0.00 H new ATOM 0 HA HIS A 28 3.909 4.062 5.270 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.223 2.353 5.100 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.463 2.181 3.372 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.259 1.320 6.677 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.353 0.492 2.553 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.879 -0.627 6.375 1.00 0.00 H new ATOM 446 N ILE A 29 4.795 3.734 2.088 1.00 0.00 N ATOM 447 CA ILE A 29 5.958 3.776 1.185 1.00 0.00 C ATOM 448 C ILE A 29 6.726 5.098 1.349 1.00 0.00 C ATOM 449 O ILE A 29 7.948 5.077 1.498 1.00 0.00 O ATOM 450 CB ILE A 29 5.523 3.515 -0.275 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.960 2.082 -0.446 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.698 3.716 -1.250 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.130 1.905 -1.727 1.00 0.00 C ATOM 0 H ILE A 29 3.901 3.675 1.601 1.00 0.00 H new ATOM 0 HA ILE A 29 6.648 2.977 1.456 1.00 0.00 H new ATOM 0 HB ILE A 29 4.739 4.236 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.788 1.373 -0.456 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.341 1.837 0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.362 3.525 -2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.063 4.740 -1.174 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.502 3.025 -0.998 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.766 0.879 -1.786 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.283 2.591 -1.709 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.752 2.119 -2.596 1.00 0.00 H new ATOM 465 N ARG A 30 6.027 6.240 1.403 1.00 0.00 N ATOM 466 CA ARG A 30 6.631 7.573 1.598 1.00 0.00 C ATOM 467 C ARG A 30 7.309 7.743 2.964 1.00 0.00 C ATOM 468 O ARG A 30 8.290 8.479 3.065 1.00 0.00 O ATOM 469 CB ARG A 30 5.563 8.658 1.380 1.00 0.00 C ATOM 470 CG ARG A 30 5.195 8.810 -0.105 1.00 0.00 C ATOM 471 CD ARG A 30 4.070 9.836 -0.283 1.00 0.00 C ATOM 472 NE ARG A 30 3.723 10.008 -1.707 1.00 0.00 N ATOM 473 CZ ARG A 30 2.745 10.750 -2.197 1.00 0.00 C ATOM 474 NH1 ARG A 30 1.950 11.446 -1.433 1.00 0.00 N ATOM 475 NH2 ARG A 30 2.542 10.806 -3.483 1.00 0.00 N ATOM 0 H ARG A 30 5.012 6.268 1.312 1.00 0.00 H new ATOM 0 HA ARG A 30 7.425 7.677 0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.669 8.408 1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.930 9.611 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.072 9.123 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.882 7.847 -0.508 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.189 9.513 0.272 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.378 10.794 0.137 1.00 0.00 H new ATOM 0 HE ARG A 30 4.297 9.503 -2.382 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.072 11.429 -0.420 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.206 12.007 -1.848 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.139 10.276 -4.117 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.786 11.380 -3.855 1.00 0.00 H new ATOM 489 N ASP A 31 6.824 7.062 4.002 1.00 0.00 N ATOM 490 CA ASP A 31 7.377 7.135 5.360 1.00 0.00 C ATOM 491 C ASP A 31 8.523 6.135 5.621 1.00 0.00 C ATOM 492 O ASP A 31 9.458 6.455 6.359 1.00 0.00 O ATOM 493 CB ASP A 31 6.231 6.952 6.366 1.00 0.00 C ATOM 494 CG ASP A 31 6.661 7.268 7.808 1.00 0.00 C ATOM 495 OD1 ASP A 31 7.039 8.433 8.085 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.578 6.371 8.681 1.00 0.00 O ATOM 0 H ASP A 31 6.024 6.434 3.925 1.00 0.00 H new ATOM 0 HA ASP A 31 7.834 8.117 5.481 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.400 7.600 6.087 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.867 5.926 6.315 1.00 0.00 H new ATOM 501 N MET A 32 8.478 4.939 5.012 1.00 0.00 N ATOM 502 CA MET A 32 9.385 3.816 5.319 1.00 0.00 C ATOM 503 C MET A 32 10.379 3.446 4.203 1.00 0.00 C ATOM 504 O MET A 32 11.430 2.876 4.506 1.00 0.00 O ATOM 505 CB MET A 32 8.553 2.568 5.670 1.00 0.00 C ATOM 506 CG MET A 32 7.682 2.734 6.922 1.00 0.00 C ATOM 507 SD MET A 32 8.574 3.028 8.480 1.00 0.00 S ATOM 508 CE MET A 32 9.428 1.441 8.698 1.00 0.00 C ATOM 0 H MET A 32 7.801 4.720 4.281 1.00 0.00 H new ATOM 0 HA MET A 32 9.990 4.160 6.157 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.912 2.321 4.824 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.227 1.724 5.817 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.997 3.565 6.756 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.073 1.837 7.038 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.917 1.422 9.672 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.705 0.628 8.638 1.00 0.00 H new ATOM 0 HE3 MET A 32 10.176 1.320 7.914 1.00 0.00 H new ATOM 518 N HIS A 33 10.071 3.736 2.933 1.00 0.00 N ATOM 519 CA HIS A 33 10.811 3.217 1.768 1.00 0.00 C ATOM 520 C HIS A 33 11.208 4.278 0.718 1.00 0.00 C ATOM 521 O HIS A 33 11.751 3.929 -0.331 1.00 0.00 O ATOM 522 CB HIS A 33 9.988 2.089 1.123 1.00 0.00 C ATOM 523 CG HIS A 33 9.518 1.021 2.082 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.293 0.313 2.971 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.234 0.578 2.229 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.505 -0.537 3.644 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.224 -0.430 3.218 1.00 0.00 N ATOM 0 H HIS A 33 9.293 4.344 2.679 1.00 0.00 H new ATOM 0 HA HIS A 33 11.763 2.844 2.145 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.118 2.527 0.634 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.589 1.619 0.344 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.374 0.937 1.683 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.844 -1.212 4.416 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.419 -0.966 3.544 1.00 0.00 H new