USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 140:sc= -1.12 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.349 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.195 K(o=-4.3,f=-6.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.62! X(o=-4.3!,f=-4.5) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= -0.0436 (180deg=-0.342) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.04 K(o=-1,f=-3.9!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.0174 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.742 X(o=-0.74,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.731 -8.145 4.017 1.00 0.00 N ATOM 103 CA LYS A 11 -6.207 -6.774 3.875 1.00 0.00 C ATOM 104 C LYS A 11 -6.580 -6.475 2.426 1.00 0.00 C ATOM 105 O LYS A 11 -5.992 -7.010 1.486 1.00 0.00 O ATOM 106 CB LYS A 11 -5.136 -5.790 4.351 1.00 0.00 C ATOM 107 CG LYS A 11 -5.126 -5.584 5.856 1.00 0.00 C ATOM 108 CD LYS A 11 -3.756 -5.151 6.350 1.00 0.00 C ATOM 109 CE LYS A 11 -2.889 -6.347 6.710 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.392 -7.051 7.923 1.00 0.00 N ATOM 0 HA LYS A 11 -7.098 -6.659 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.157 -6.151 4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.294 -4.829 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.866 -4.831 6.126 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.417 -6.509 6.353 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.261 -4.560 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.869 -4.507 7.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.863 -7.042 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.865 -6.015 6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.623 -7.611 8.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.729 -6.352 8.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.175 -7.682 7.658 1.00 0.00 H new ATOM 124 N PRO A 12 -7.578 -5.598 2.241 1.00 0.00 N ATOM 125 CA PRO A 12 -8.049 -5.206 0.909 1.00 0.00 C ATOM 126 C PRO A 12 -7.030 -4.354 0.161 1.00 0.00 C ATOM 127 O PRO A 12 -6.762 -4.582 -1.019 1.00 0.00 O ATOM 128 CB PRO A 12 -9.312 -4.393 1.205 1.00 0.00 C ATOM 129 CG PRO A 12 -9.111 -3.870 2.585 1.00 0.00 C ATOM 130 CD PRO A 12 -8.322 -4.922 3.316 1.00 0.00 C ATOM 0 HA PRO A 12 -8.222 -6.070 0.267 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.437 -3.581 0.488 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.206 -5.014 1.143 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.575 -2.921 2.568 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.067 -3.687 3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.651 -4.481 4.053 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.973 -5.614 3.851 1.00 0.00 H new ATOM 138 N TYR A 13 -6.465 -3.372 0.854 1.00 0.00 N ATOM 139 CA TYR A 13 -5.476 -2.484 0.253 1.00 0.00 C ATOM 140 C TYR A 13 -4.093 -3.128 0.256 1.00 0.00 C ATOM 141 O TYR A 13 -3.632 -3.630 1.280 1.00 0.00 O ATOM 142 CB TYR A 13 -5.432 -1.153 1.005 1.00 0.00 C ATOM 143 CG TYR A 13 -6.789 -0.506 1.172 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.582 -0.786 2.278 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.278 0.383 0.223 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.823 -0.199 2.434 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.517 0.976 0.371 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.286 0.682 1.478 1.00 0.00 C ATOM 149 OH TYR A 13 -10.521 1.270 1.629 1.00 0.00 O ATOM 0 H TYR A 13 -6.674 -3.170 1.832 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.770 -2.301 -0.781 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.993 -1.316 1.989 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.774 -0.466 0.472 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.222 -1.474 3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.679 0.615 -0.645 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.427 -0.428 3.299 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.882 1.666 -0.376 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.696 1.864 0.869 1.00 0.00 H new ATOM 159 N ASN A 14 -3.436 -3.108 -0.899 1.00 0.00 N ATOM 160 CA ASN A 14 -2.105 -3.689 -1.032 1.00 0.00 C ATOM 161 C ASN A 14 -1.273 -2.916 -2.051 1.00 0.00 C ATOM 162 O ASN A 14 -1.769 -2.529 -3.109 1.00 0.00 O ATOM 163 CB ASN A 14 -2.207 -5.158 -1.449 1.00 0.00 C ATOM 164 CG ASN A 14 -0.876 -5.723 -1.906 1.00 0.00 C ATOM 165 OD1 ASN A 14 -0.324 -5.298 -2.922 1.00 0.00 O ATOM 166 ND2 ASN A 14 -0.352 -6.685 -1.156 1.00 0.00 N ATOM 0 H ASN A 14 -3.804 -2.696 -1.756 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.610 -3.626 -0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.579 -5.746 -0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.935 -5.255 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.542 -7.102 -1.413 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.844 -7.007 -0.322 1.00 0.00 H new ATOM 173 N CYS A 15 -0.004 -2.695 -1.724 1.00 0.00 N ATOM 174 CA CYS A 15 0.899 -1.969 -2.609 1.00 0.00 C ATOM 175 C CYS A 15 1.607 -2.923 -3.566 1.00 0.00 C ATOM 176 O CYS A 15 2.088 -3.982 -3.162 1.00 0.00 O ATOM 177 CB CYS A 15 1.931 -1.190 -1.791 1.00 0.00 C ATOM 178 SG CYS A 15 2.995 -0.095 -2.786 1.00 0.00 S ATOM 0 H CYS A 15 0.422 -3.009 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 15 0.306 -1.268 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.410 -0.592 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.560 -1.898 -1.251 1.00 0.00 H new ATOM 0 HG CYS A 15 3.179 1.025 -2.152 1.00 0.00 H new ATOM 183 N LYS A 16 1.667 -2.541 -4.837 1.00 0.00 N ATOM 184 CA LYS A 16 2.317 -3.360 -5.853 1.00 0.00 C ATOM 185 C LYS A 16 3.772 -2.943 -6.040 1.00 0.00 C ATOM 186 O LYS A 16 4.615 -3.753 -6.422 1.00 0.00 O ATOM 187 CB LYS A 16 1.569 -3.248 -7.183 1.00 0.00 C ATOM 188 CG LYS A 16 0.175 -3.850 -7.150 1.00 0.00 C ATOM 189 CD LYS A 16 0.210 -5.351 -7.384 1.00 0.00 C ATOM 190 CE LYS A 16 -1.078 -6.017 -6.927 1.00 0.00 C ATOM 191 NZ LYS A 16 -0.919 -7.490 -6.778 1.00 0.00 N ATOM 0 H LYS A 16 1.273 -1.668 -5.188 1.00 0.00 H new ATOM 0 HA LYS A 16 2.295 -4.396 -5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.495 -2.197 -7.461 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.151 -3.743 -7.960 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.289 -3.642 -6.186 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.445 -3.377 -7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.368 -5.551 -8.444 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.055 -5.784 -6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.391 -5.588 -5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.870 -5.808 -7.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.819 -7.906 -6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.645 -7.904 -7.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.181 -7.690 -6.073 1.00 0.00 H new ATOM 205 N GLU A 17 4.059 -1.674 -5.765 1.00 0.00 N ATOM 206 CA GLU A 17 5.413 -1.151 -5.902 1.00 0.00 C ATOM 207 C GLU A 17 6.406 -1.994 -5.107 1.00 0.00 C ATOM 208 O GLU A 17 7.336 -2.573 -5.669 1.00 0.00 O ATOM 209 CB GLU A 17 5.472 0.304 -5.432 1.00 0.00 C ATOM 210 CG GLU A 17 4.953 1.297 -6.458 1.00 0.00 C ATOM 211 CD GLU A 17 5.968 1.601 -7.542 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.146 0.755 -8.444 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.585 2.685 -7.489 1.00 0.00 O ATOM 0 H GLU A 17 3.372 -0.990 -5.446 1.00 0.00 H new ATOM 0 HA GLU A 17 5.687 -1.196 -6.956 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.891 0.405 -4.515 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.503 0.556 -5.185 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.047 0.901 -6.915 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.677 2.223 -5.954 1.00 0.00 H new ATOM 220 N CYS A 18 6.201 -2.058 -3.796 1.00 0.00 N ATOM 221 CA CYS A 18 7.077 -2.829 -2.922 1.00 0.00 C ATOM 222 C CYS A 18 6.448 -4.174 -2.570 1.00 0.00 C ATOM 223 O CYS A 18 7.117 -5.206 -2.584 1.00 0.00 O ATOM 224 CB CYS A 18 7.376 -2.043 -1.643 1.00 0.00 C ATOM 225 SG CYS A 18 5.899 -1.641 -0.656 1.00 0.00 S ATOM 0 H CYS A 18 5.436 -1.585 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 18 8.010 -3.013 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.065 -2.620 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.885 -1.117 -1.909 1.00 0.00 H new ATOM 0 HG CYS A 18 4.985 -1.134 -1.429 1.00 0.00 H new ATOM 230 N GLY A 19 5.156 -4.153 -2.256 1.00 0.00 N ATOM 231 CA GLY A 19 4.458 -5.376 -1.906 1.00 0.00 C ATOM 232 C GLY A 19 4.014 -5.395 -0.456 1.00 0.00 C ATOM 233 O GLY A 19 4.235 -6.375 0.256 1.00 0.00 O ATOM 0 H GLY A 19 4.581 -3.311 -2.238 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.587 -5.491 -2.551 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.109 -6.229 -2.095 1.00 0.00 H new ATOM 237 N LYS A 20 3.386 -4.309 -0.017 1.00 0.00 N ATOM 238 CA LYS A 20 2.910 -4.204 1.357 1.00 0.00 C ATOM 239 C LYS A 20 1.390 -4.310 1.416 1.00 0.00 C ATOM 240 O LYS A 20 0.733 -4.523 0.396 1.00 0.00 O ATOM 241 CB LYS A 20 3.364 -2.879 1.976 1.00 0.00 C ATOM 242 CG LYS A 20 4.755 -2.936 2.582 1.00 0.00 C ATOM 243 CD LYS A 20 5.060 -1.689 3.395 1.00 0.00 C ATOM 244 CE LYS A 20 4.430 -1.757 4.778 1.00 0.00 C ATOM 245 NZ LYS A 20 5.312 -2.451 5.756 1.00 0.00 N ATOM 0 H LYS A 20 3.195 -3.489 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 20 3.336 -5.030 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.342 -2.104 1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.652 -2.585 2.748 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.840 -3.817 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.494 -3.044 1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.139 -1.571 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.689 -0.810 2.868 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.220 -0.747 5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.475 -2.279 4.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.847 -2.476 6.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.492 -3.423 5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.214 -1.939 5.834 1.00 0.00 H new ATOM 259 N SER A 21 0.836 -4.159 2.615 1.00 0.00 N ATOM 260 CA SER A 21 -0.607 -4.241 2.806 1.00 0.00 C ATOM 261 C SER A 21 -1.098 -3.123 3.721 1.00 0.00 C ATOM 262 O SER A 21 -0.318 -2.524 4.462 1.00 0.00 O ATOM 263 CB SER A 21 -0.989 -5.601 3.393 1.00 0.00 C ATOM 264 OG SER A 21 -0.925 -6.617 2.408 1.00 0.00 O ATOM 0 H SER A 21 1.365 -3.979 3.468 1.00 0.00 H new ATOM 0 HA SER A 21 -1.085 -4.127 1.833 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.319 -5.846 4.217 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.997 -5.553 3.805 1.00 0.00 H new ATOM 0 HG SER A 21 -1.172 -7.477 2.808 1.00 0.00 H new ATOM 270 N PHE A 22 -2.397 -2.848 3.665 1.00 0.00 N ATOM 271 CA PHE A 22 -2.993 -1.802 4.487 1.00 0.00 C ATOM 272 C PHE A 22 -4.478 -2.068 4.713 1.00 0.00 C ATOM 273 O PHE A 22 -5.168 -2.583 3.834 1.00 0.00 O ATOM 274 CB PHE A 22 -2.803 -0.434 3.828 1.00 0.00 C ATOM 275 CG PHE A 22 -1.367 -0.001 3.748 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.562 -0.416 2.700 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.823 0.821 4.721 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.760 -0.020 2.625 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.499 1.221 4.651 1.00 0.00 C ATOM 280 CZ PHE A 22 1.291 0.801 3.601 1.00 0.00 C ATOM 0 H PHE A 22 -3.057 -3.335 3.059 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.490 -1.804 5.454 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.222 -0.463 2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.368 0.311 4.387 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.972 -1.056 1.933 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.438 1.153 5.544 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.378 -0.352 1.804 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.911 1.861 5.417 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.323 1.114 3.543 1.00 0.00 H new ATOM 290 N ARG A 23 -4.963 -1.714 5.899 1.00 0.00 N ATOM 291 CA ARG A 23 -6.365 -1.916 6.243 1.00 0.00 C ATOM 292 C ARG A 23 -7.237 -0.818 5.638 1.00 0.00 C ATOM 293 O ARG A 23 -8.309 -1.090 5.099 1.00 0.00 O ATOM 294 CB ARG A 23 -6.542 -1.943 7.762 1.00 0.00 C ATOM 295 CG ARG A 23 -7.797 -2.671 8.216 1.00 0.00 C ATOM 296 CD ARG A 23 -7.723 -3.041 9.689 1.00 0.00 C ATOM 297 NE ARG A 23 -6.625 -3.962 9.968 1.00 0.00 N ATOM 298 CZ ARG A 23 -6.534 -4.683 11.080 1.00 0.00 C ATOM 299 NH1 ARG A 23 -7.471 -4.589 12.013 1.00 0.00 N ATOM 300 NH2 ARG A 23 -5.503 -5.499 11.261 1.00 0.00 N ATOM 0 H ARG A 23 -4.405 -1.286 6.638 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.679 -2.875 5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.672 -2.421 8.212 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.571 -0.919 8.134 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.668 -2.040 8.041 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.932 -3.573 7.619 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.597 -2.136 10.284 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.665 -3.496 9.996 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.887 -4.057 9.270 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.264 -3.962 11.878 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.399 -5.144 12.866 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.779 -5.573 10.546 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.434 -6.052 12.115 1.00 0.00 H new ATOM 314 N TRP A 24 -6.768 0.421 5.734 1.00 0.00 N ATOM 315 CA TRP A 24 -7.505 1.559 5.197 1.00 0.00 C ATOM 316 C TRP A 24 -6.811 2.125 3.963 1.00 0.00 C ATOM 317 O TRP A 24 -5.635 1.852 3.722 1.00 0.00 O ATOM 318 CB TRP A 24 -7.648 2.649 6.262 1.00 0.00 C ATOM 319 CG TRP A 24 -8.614 2.293 7.350 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.332 2.129 8.676 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.019 2.054 7.205 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.476 1.804 9.364 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.524 1.753 8.484 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.898 2.069 6.119 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.869 1.467 8.704 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.233 1.784 6.339 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.708 1.488 7.623 1.00 0.00 C ATOM 0 H TRP A 24 -5.882 0.663 6.178 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.497 1.213 4.906 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.671 2.846 6.703 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.974 3.573 5.784 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.353 2.239 9.119 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.535 1.629 10.367 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.541 2.299 5.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.237 1.237 9.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.921 1.790 5.507 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.757 1.272 7.763 1.00 0.00 H new ATOM 338 N ALA A 25 -7.544 2.914 3.186 1.00 0.00 N ATOM 339 CA ALA A 25 -6.997 3.519 1.978 1.00 0.00 C ATOM 340 C ALA A 25 -5.927 4.552 2.318 1.00 0.00 C ATOM 341 O ALA A 25 -4.760 4.389 1.963 1.00 0.00 O ATOM 342 CB ALA A 25 -8.108 4.158 1.158 1.00 0.00 C ATOM 0 H ALA A 25 -8.519 3.150 3.371 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.530 2.732 1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.685 4.606 0.259 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.836 3.397 0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.600 4.929 1.751 1.00 0.00 H new ATOM 348 N SER A 26 -6.334 5.614 3.006 1.00 0.00 N ATOM 349 CA SER A 26 -5.410 6.675 3.389 1.00 0.00 C ATOM 350 C SER A 26 -4.083 6.094 3.869 1.00 0.00 C ATOM 351 O SER A 26 -3.023 6.411 3.329 1.00 0.00 O ATOM 352 CB SER A 26 -6.026 7.544 4.488 1.00 0.00 C ATOM 353 OG SER A 26 -7.263 8.094 4.069 1.00 0.00 O ATOM 0 H SER A 26 -7.296 5.762 3.309 1.00 0.00 H new ATOM 0 HA SER A 26 -5.220 7.292 2.511 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.176 6.947 5.387 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.337 8.347 4.750 1.00 0.00 H new ATOM 0 HG SER A 26 -7.637 8.644 4.789 1.00 0.00 H new ATOM 359 N CYS A 27 -4.151 5.242 4.886 1.00 0.00 N ATOM 360 CA CYS A 27 -2.956 4.617 5.440 1.00 0.00 C ATOM 361 C CYS A 27 -1.966 4.262 4.336 1.00 0.00 C ATOM 362 O CYS A 27 -0.784 4.602 4.414 1.00 0.00 O ATOM 363 CB CYS A 27 -3.331 3.360 6.227 1.00 0.00 C ATOM 364 SG CYS A 27 -4.104 3.695 7.827 1.00 0.00 S ATOM 0 H CYS A 27 -5.021 4.969 5.343 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.482 5.331 6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.012 2.757 5.626 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.433 2.763 6.387 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.387 2.571 8.416 1.00 0.00 H new ATOM 370 N LEU A 28 -2.454 3.576 3.308 1.00 0.00 N ATOM 371 CA LEU A 28 -1.612 3.174 2.187 1.00 0.00 C ATOM 372 C LEU A 28 -1.111 4.392 1.418 1.00 0.00 C ATOM 373 O LEU A 28 0.078 4.501 1.113 1.00 0.00 O ATOM 374 CB LEU A 28 -2.386 2.247 1.249 1.00 0.00 C ATOM 375 CG LEU A 28 -1.834 2.115 -0.171 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.427 1.537 -0.144 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.752 1.250 -1.022 1.00 0.00 C ATOM 0 H LEU A 28 -3.429 3.287 3.228 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.750 2.639 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.419 1.254 1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.414 2.603 1.186 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.789 3.109 -0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.050 1.450 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.226 2.195 0.430 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.447 0.551 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.343 1.167 -2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.830 0.257 -0.579 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.741 1.705 -1.068 1.00 0.00 H new ATOM 389 N LEU A 29 -2.023 5.306 1.109 1.00 0.00 N ATOM 390 CA LEU A 29 -1.674 6.519 0.377 1.00 0.00 C ATOM 391 C LEU A 29 -0.434 7.177 0.973 1.00 0.00 C ATOM 392 O LEU A 29 0.500 7.532 0.253 1.00 0.00 O ATOM 393 CB LEU A 29 -2.845 7.503 0.393 1.00 0.00 C ATOM 394 CG LEU A 29 -2.743 8.684 -0.573 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.033 9.490 -0.569 1.00 0.00 C ATOM 396 CD2 LEU A 29 -1.558 9.567 -0.212 1.00 0.00 C ATOM 0 H LEU A 29 -3.010 5.231 1.354 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.455 6.241 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.759 6.953 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.950 7.895 1.405 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.586 8.294 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.942 10.326 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.862 8.852 -0.877 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.221 9.870 0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.501 10.402 -0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.684 9.949 0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.639 8.984 -0.268 1.00 0.00 H new ATOM 408 N LYS A 30 -0.430 7.333 2.292 1.00 0.00 N ATOM 409 CA LYS A 30 0.697 7.945 2.987 1.00 0.00 C ATOM 410 C LYS A 30 1.985 7.173 2.719 1.00 0.00 C ATOM 411 O LYS A 30 3.058 7.763 2.589 1.00 0.00 O ATOM 412 CB LYS A 30 0.426 7.999 4.492 1.00 0.00 C ATOM 413 CG LYS A 30 1.616 8.474 5.308 1.00 0.00 C ATOM 414 CD LYS A 30 1.185 9.003 6.666 1.00 0.00 C ATOM 415 CE LYS A 30 0.995 7.875 7.668 1.00 0.00 C ATOM 416 NZ LYS A 30 0.398 8.361 8.943 1.00 0.00 N ATOM 0 H LYS A 30 -1.195 7.044 2.902 1.00 0.00 H new ATOM 0 HA LYS A 30 0.817 8.960 2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.419 8.663 4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.133 7.007 4.836 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.318 7.651 5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.144 9.256 4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.934 9.701 7.040 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.254 9.560 6.562 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.352 7.109 7.235 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.957 7.405 7.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.284 7.563 9.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.024 9.074 9.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.531 8.786 8.751 1.00 0.00 H new ATOM 430 N HIS A 31 1.872 5.851 2.635 1.00 0.00 N ATOM 431 CA HIS A 31 3.028 4.999 2.380 1.00 0.00 C ATOM 432 C HIS A 31 3.577 5.235 0.977 1.00 0.00 C ATOM 433 O HIS A 31 4.790 5.285 0.776 1.00 0.00 O ATOM 434 CB HIS A 31 2.651 3.528 2.552 1.00 0.00 C ATOM 435 CG HIS A 31 3.507 2.593 1.755 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.844 2.384 2.021 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.209 1.807 0.693 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.332 1.512 1.157 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.360 1.146 0.340 1.00 0.00 N ATOM 0 H HIS A 31 0.992 5.347 2.740 1.00 0.00 H new ATOM 0 HA HIS A 31 3.803 5.254 3.102 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.724 3.264 3.607 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.610 3.392 2.260 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.246 1.717 0.213 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.352 1.158 1.124 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.450 0.481 -0.428 1.00 0.00 H new ATOM 447 N GLN A 32 2.676 5.379 0.010 1.00 0.00 N ATOM 448 CA GLN A 32 3.072 5.607 -1.375 1.00 0.00 C ATOM 449 C GLN A 32 4.152 6.681 -1.462 1.00 0.00 C ATOM 450 O GLN A 32 4.951 6.696 -2.398 1.00 0.00 O ATOM 451 CB GLN A 32 1.860 6.018 -2.213 1.00 0.00 C ATOM 452 CG GLN A 32 0.817 4.920 -2.352 1.00 0.00 C ATOM 453 CD GLN A 32 -0.343 5.327 -3.240 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.165 6.050 -4.220 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.539 4.862 -2.901 1.00 0.00 N ATOM 0 H GLN A 32 1.668 5.342 0.160 1.00 0.00 H new ATOM 0 HA GLN A 32 3.478 4.675 -1.769 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.396 6.894 -1.760 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.199 6.314 -3.206 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.288 4.027 -2.762 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.439 4.656 -1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.640 4.265 -2.080 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.357 5.101 -3.462 1.00 0.00 H new ATOM 464 N ARG A 33 4.169 7.577 -0.480 1.00 0.00 N ATOM 465 CA ARG A 33 5.150 8.655 -0.447 1.00 0.00 C ATOM 466 C ARG A 33 6.550 8.125 -0.741 1.00 0.00 C ATOM 467 O ARG A 33 7.289 8.701 -1.540 1.00 0.00 O ATOM 468 CB ARG A 33 5.131 9.349 0.916 1.00 0.00 C ATOM 469 CG ARG A 33 3.875 10.167 1.165 1.00 0.00 C ATOM 470 CD ARG A 33 3.980 10.971 2.452 1.00 0.00 C ATOM 471 NE ARG A 33 4.339 10.133 3.593 1.00 0.00 N ATOM 472 CZ ARG A 33 4.184 10.509 4.858 1.00 0.00 C ATOM 473 NH1 ARG A 33 3.678 11.701 5.142 1.00 0.00 N ATOM 474 NH2 ARG A 33 4.534 9.690 5.842 1.00 0.00 N ATOM 0 H ARG A 33 3.515 7.578 0.303 1.00 0.00 H new ATOM 0 HA ARG A 33 4.885 9.378 -1.218 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.225 8.596 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.001 10.001 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.707 10.842 0.326 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.012 9.503 1.219 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.727 11.756 2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.028 11.465 2.650 1.00 0.00 H new ATOM 0 HE ARG A 33 4.730 9.209 3.409 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.406 12.332 4.388 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.560 11.987 6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.922 8.772 5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.415 9.979 6.813 1.00 0.00 H new ATOM 488 N VAL A 34 6.910 7.024 -0.089 1.00 0.00 N ATOM 489 CA VAL A 34 8.221 6.416 -0.280 1.00 0.00 C ATOM 490 C VAL A 34 8.499 6.161 -1.757 1.00 0.00 C ATOM 491 O VAL A 34 9.649 6.184 -2.196 1.00 0.00 O ATOM 492 CB VAL A 34 8.341 5.087 0.490 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.162 5.316 1.983 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.326 4.078 -0.028 1.00 0.00 C ATOM 0 H VAL A 34 6.311 6.535 0.576 1.00 0.00 H new ATOM 0 HA VAL A 34 8.956 7.121 0.109 1.00 0.00 H new ATOM 0 HB VAL A 34 9.339 4.682 0.326 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.250 4.366 2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.930 6.002 2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.177 5.745 2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.425 3.145 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.319 4.474 0.104 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.506 3.891 -1.087 1.00 0.00 H new ATOM 504 N HIS A 35 7.438 5.920 -2.520 1.00 0.00 N ATOM 505 CA HIS A 35 7.567 5.662 -3.950 1.00 0.00 C ATOM 506 C HIS A 35 7.471 6.960 -4.747 1.00 0.00 C ATOM 507 O HIS A 35 8.120 7.114 -5.781 1.00 0.00 O ATOM 508 CB HIS A 35 6.487 4.684 -4.413 1.00 0.00 C ATOM 509 CG HIS A 35 6.574 3.341 -3.757 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.678 2.522 -3.862 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.686 2.675 -2.983 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.465 1.410 -3.182 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.263 1.477 -2.638 1.00 0.00 N ATOM 0 H HIS A 35 6.479 5.898 -2.172 1.00 0.00 H new ATOM 0 HA HIS A 35 8.547 5.219 -4.127 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.507 5.115 -4.210 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.562 4.557 -5.493 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.706 3.021 -2.691 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.156 0.586 -3.087 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.834 0.757 -2.057 1.00 0.00 H new