USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 130:sc= -0.509 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.547 USER MOD Set 1.3: A 22 TYR OH : rot -163:sc= 0.18 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.601 K(o=0.25,f=-4.3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.525 K(o=0.25,f=-4.4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 120:sc= -0.575 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0249) USER MOD Single : A 23 ASN : amide:sc= -0.298 K(o=-0.3,f=-1.3) USER MOD Single : A 24 SER OG : rot -17:sc= 0.815 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.249 K(o=-0.25,f=-0.94) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0216 K(o=-0.022,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.198 -7.424 -1.638 1.00 0.00 N ATOM 103 CA LYS A 11 -6.328 -6.302 -1.306 1.00 0.00 C ATOM 104 C LYS A 11 -6.443 -5.197 -2.350 1.00 0.00 C ATOM 105 O LYS A 11 -5.607 -5.065 -3.245 1.00 0.00 O ATOM 106 CB LYS A 11 -4.874 -6.772 -1.203 1.00 0.00 C ATOM 107 CG LYS A 11 -4.666 -7.889 -0.195 1.00 0.00 C ATOM 108 CD LYS A 11 -3.421 -8.701 -0.512 1.00 0.00 C ATOM 109 CE LYS A 11 -2.947 -9.489 0.699 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.574 -10.838 0.763 1.00 0.00 N ATOM 0 HA LYS A 11 -6.644 -5.901 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.541 -7.112 -2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.246 -5.925 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.581 -7.466 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.537 -8.544 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.631 -9.386 -1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.626 -8.035 -0.848 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.863 -9.594 0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.183 -8.935 1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.225 -11.343 1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.607 -10.738 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.328 -11.376 -0.092 1.00 0.00 H new ATOM 124 N PRO A 12 -7.501 -4.381 -2.236 1.00 0.00 N ATOM 125 CA PRO A 12 -7.749 -3.271 -3.160 1.00 0.00 C ATOM 126 C PRO A 12 -6.738 -2.142 -2.995 1.00 0.00 C ATOM 127 O PRO A 12 -6.459 -1.402 -3.939 1.00 0.00 O ATOM 128 CB PRO A 12 -9.151 -2.794 -2.774 1.00 0.00 C ATOM 129 CG PRO A 12 -9.310 -3.199 -1.349 1.00 0.00 C ATOM 130 CD PRO A 12 -8.538 -4.480 -1.194 1.00 0.00 C ATOM 0 HA PRO A 12 -7.661 -3.581 -4.201 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.248 -1.715 -2.892 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.913 -3.254 -3.404 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.927 -2.429 -0.679 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.361 -3.344 -1.099 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.101 -4.568 -0.199 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.174 -5.353 -1.341 1.00 0.00 H new ATOM 138 N TYR A 13 -6.192 -2.015 -1.791 1.00 0.00 N ATOM 139 CA TYR A 13 -5.212 -0.974 -1.501 1.00 0.00 C ATOM 140 C TYR A 13 -3.884 -1.583 -1.061 1.00 0.00 C ATOM 141 O TYR A 13 -3.641 -1.778 0.130 1.00 0.00 O ATOM 142 CB TYR A 13 -5.740 -0.035 -0.415 1.00 0.00 C ATOM 143 CG TYR A 13 -7.047 0.635 -0.777 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.132 1.493 -1.866 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.196 0.409 -0.029 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.323 2.108 -2.199 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.392 1.018 -0.356 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.450 1.867 -1.441 1.00 0.00 C ATOM 149 OH TYR A 13 -10.639 2.477 -1.771 1.00 0.00 O ATOM 0 H TYR A 13 -6.411 -2.620 -1.000 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.044 -0.404 -2.415 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.874 -0.599 0.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.992 0.732 -0.214 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.252 1.682 -2.462 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.153 -0.254 0.822 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.372 2.774 -3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.276 0.830 0.235 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.314 1.794 -1.967 1.00 0.00 H new ATOM 159 N LYS A 14 -3.027 -1.881 -2.032 1.00 0.00 N ATOM 160 CA LYS A 14 -1.722 -2.466 -1.749 1.00 0.00 C ATOM 161 C LYS A 14 -0.614 -1.431 -1.919 1.00 0.00 C ATOM 162 O LYS A 14 -0.575 -0.707 -2.913 1.00 0.00 O ATOM 163 CB LYS A 14 -1.465 -3.661 -2.669 1.00 0.00 C ATOM 164 CG LYS A 14 -1.992 -3.466 -4.081 1.00 0.00 C ATOM 165 CD LYS A 14 -1.244 -4.333 -5.079 1.00 0.00 C ATOM 166 CE LYS A 14 0.244 -4.015 -5.089 1.00 0.00 C ATOM 167 NZ LYS A 14 0.890 -4.427 -6.366 1.00 0.00 N ATOM 0 H LYS A 14 -3.213 -1.727 -3.023 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.721 -2.807 -0.714 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.393 -3.851 -2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.928 -4.548 -2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.054 -3.709 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.897 -2.418 -4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.391 -5.384 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.656 -4.180 -6.076 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.388 -2.945 -4.938 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.730 -4.523 -4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.903 -4.194 -6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.775 -5.452 -6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.444 -3.923 -7.159 1.00 0.00 H new ATOM 181 N CYS A 15 0.286 -1.369 -0.943 1.00 0.00 N ATOM 182 CA CYS A 15 1.396 -0.425 -0.985 1.00 0.00 C ATOM 183 C CYS A 15 2.543 -0.970 -1.831 1.00 0.00 C ATOM 184 O CYS A 15 2.964 -2.113 -1.658 1.00 0.00 O ATOM 185 CB CYS A 15 1.890 -0.124 0.432 1.00 0.00 C ATOM 186 SG CYS A 15 3.217 1.122 0.507 1.00 0.00 S ATOM 0 H CYS A 15 0.268 -1.962 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 15 1.039 0.498 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.049 0.220 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.248 -1.049 0.885 1.00 0.00 H new ATOM 0 HG CYS A 15 2.912 2.028 1.387 1.00 0.00 H new ATOM 191 N GLU A 16 3.042 -0.144 -2.744 1.00 0.00 N ATOM 192 CA GLU A 16 4.139 -0.544 -3.617 1.00 0.00 C ATOM 193 C GLU A 16 5.486 -0.323 -2.934 1.00 0.00 C ATOM 194 O GLU A 16 6.437 -1.075 -3.152 1.00 0.00 O ATOM 195 CB GLU A 16 4.087 0.238 -4.931 1.00 0.00 C ATOM 196 CG GLU A 16 4.962 -0.350 -6.025 1.00 0.00 C ATOM 197 CD GLU A 16 5.201 0.620 -7.166 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.209 1.098 -7.755 1.00 0.00 O ATOM 199 OE2 GLU A 16 6.379 0.902 -7.469 1.00 0.00 O ATOM 0 H GLU A 16 2.704 0.806 -2.899 1.00 0.00 H new ATOM 0 HA GLU A 16 4.029 -1.607 -3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.056 0.273 -5.282 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.396 1.267 -4.744 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.920 -0.646 -5.598 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.493 -1.254 -6.414 1.00 0.00 H new ATOM 206 N LYS A 17 5.560 0.714 -2.107 1.00 0.00 N ATOM 207 CA LYS A 17 6.788 1.035 -1.390 1.00 0.00 C ATOM 208 C LYS A 17 7.370 -0.207 -0.723 1.00 0.00 C ATOM 209 O LYS A 17 8.565 -0.482 -0.834 1.00 0.00 O ATOM 210 CB LYS A 17 6.522 2.115 -0.339 1.00 0.00 C ATOM 211 CG LYS A 17 5.987 3.412 -0.922 1.00 0.00 C ATOM 212 CD LYS A 17 7.113 4.337 -1.351 1.00 0.00 C ATOM 213 CE LYS A 17 6.607 5.450 -2.256 1.00 0.00 C ATOM 214 NZ LYS A 17 7.718 6.119 -2.987 1.00 0.00 N ATOM 0 H LYS A 17 4.783 1.347 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 17 7.513 1.411 -2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.808 1.732 0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.447 2.322 0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.350 3.191 -1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.364 3.915 -0.182 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.585 4.770 -0.469 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.878 3.762 -1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.896 5.040 -2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.069 6.187 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.332 6.871 -3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.384 6.533 -2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.216 5.421 -3.576 1.00 0.00 H new ATOM 228 N CYS A 18 6.517 -0.954 -0.030 1.00 0.00 N ATOM 229 CA CYS A 18 6.946 -2.168 0.655 1.00 0.00 C ATOM 230 C CYS A 18 6.345 -3.406 -0.004 1.00 0.00 C ATOM 231 O CYS A 18 7.052 -4.364 -0.310 1.00 0.00 O ATOM 232 CB CYS A 18 6.543 -2.115 2.130 1.00 0.00 C ATOM 233 SG CYS A 18 4.819 -1.598 2.412 1.00 0.00 S ATOM 0 H CYS A 18 5.525 -0.740 0.072 1.00 0.00 H new ATOM 0 HA CYS A 18 8.032 -2.232 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.693 -3.100 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.207 -1.427 2.653 1.00 0.00 H new ATOM 0 HG CYS A 18 4.573 -0.519 1.731 1.00 0.00 H new ATOM 238 N GLY A 19 5.033 -3.377 -0.220 1.00 0.00 N ATOM 239 CA GLY A 19 4.358 -4.501 -0.841 1.00 0.00 C ATOM 240 C GLY A 19 3.357 -5.161 0.086 1.00 0.00 C ATOM 241 O GLY A 19 3.193 -6.381 0.068 1.00 0.00 O ATOM 0 H GLY A 19 4.426 -2.595 0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.846 -4.161 -1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.098 -5.237 -1.155 1.00 0.00 H new ATOM 245 N LYS A 20 2.686 -4.354 0.900 1.00 0.00 N ATOM 246 CA LYS A 20 1.695 -4.865 1.840 1.00 0.00 C ATOM 247 C LYS A 20 0.280 -4.592 1.341 1.00 0.00 C ATOM 248 O LYS A 20 0.065 -3.721 0.499 1.00 0.00 O ATOM 249 CB LYS A 20 1.893 -4.229 3.218 1.00 0.00 C ATOM 250 CG LYS A 20 2.838 -5.007 4.117 1.00 0.00 C ATOM 251 CD LYS A 20 4.269 -4.942 3.612 1.00 0.00 C ATOM 252 CE LYS A 20 5.173 -5.901 4.371 1.00 0.00 C ATOM 253 NZ LYS A 20 5.260 -5.554 5.817 1.00 0.00 N ATOM 0 H LYS A 20 2.810 -3.342 0.928 1.00 0.00 H new ATOM 0 HA LYS A 20 1.831 -5.943 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.277 -3.217 3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.925 -4.142 3.711 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.790 -4.607 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.517 -6.047 4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.292 -5.183 2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.647 -3.925 3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.795 -6.918 4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.171 -5.883 3.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.925 -6.199 6.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.596 -4.575 5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.320 -5.645 6.253 1.00 0.00 H new ATOM 267 N GLY A 21 -0.684 -5.342 1.868 1.00 0.00 N ATOM 268 CA GLY A 21 -2.066 -5.164 1.464 1.00 0.00 C ATOM 269 C GLY A 21 -2.910 -4.528 2.551 1.00 0.00 C ATOM 270 O GLY A 21 -2.562 -4.586 3.731 1.00 0.00 O ATOM 0 H GLY A 21 -0.532 -6.069 2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.103 -4.542 0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.491 -6.132 1.198 1.00 0.00 H new ATOM 274 N TYR A 22 -4.021 -3.917 2.154 1.00 0.00 N ATOM 275 CA TYR A 22 -4.915 -3.264 3.103 1.00 0.00 C ATOM 276 C TYR A 22 -6.369 -3.394 2.660 1.00 0.00 C ATOM 277 O TYR A 22 -6.658 -3.527 1.471 1.00 0.00 O ATOM 278 CB TYR A 22 -4.545 -1.786 3.249 1.00 0.00 C ATOM 279 CG TYR A 22 -3.476 -1.530 4.286 1.00 0.00 C ATOM 280 CD1 TYR A 22 -3.808 -1.324 5.619 1.00 0.00 C ATOM 281 CD2 TYR A 22 -2.133 -1.491 3.933 1.00 0.00 C ATOM 282 CE1 TYR A 22 -2.835 -1.089 6.570 1.00 0.00 C ATOM 283 CE2 TYR A 22 -1.152 -1.257 4.877 1.00 0.00 C ATOM 284 CZ TYR A 22 -1.508 -1.056 6.194 1.00 0.00 C ATOM 285 OH TYR A 22 -0.534 -0.822 7.138 1.00 0.00 O ATOM 0 H TYR A 22 -4.324 -3.860 1.182 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.803 -3.758 4.068 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.203 -1.409 2.285 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.439 -1.221 3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.846 -1.348 5.917 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.851 -1.646 2.902 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.111 -0.932 7.602 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.112 -1.232 4.585 1.00 0.00 H new ATOM 0 HH TYR A 22 0.299 -0.564 6.691 1.00 0.00 H new ATOM 295 N ASN A 23 -7.280 -3.356 3.626 1.00 0.00 N ATOM 296 CA ASN A 23 -8.706 -3.470 3.338 1.00 0.00 C ATOM 297 C ASN A 23 -9.441 -2.187 3.712 1.00 0.00 C ATOM 298 O ASN A 23 -10.573 -2.225 4.194 1.00 0.00 O ATOM 299 CB ASN A 23 -9.307 -4.655 4.096 1.00 0.00 C ATOM 300 CG ASN A 23 -8.451 -5.903 3.992 1.00 0.00 C ATOM 301 OD1 ASN A 23 -7.331 -5.945 4.501 1.00 0.00 O ATOM 302 ND2 ASN A 23 -8.976 -6.927 3.329 1.00 0.00 N ATOM 0 H ASN A 23 -7.057 -3.247 4.615 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.823 -3.635 2.267 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.428 -4.387 5.146 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.302 -4.867 3.704 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.447 -7.793 3.226 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.908 -6.848 2.923 1.00 0.00 H new ATOM 309 N SER A 24 -8.789 -1.050 3.486 1.00 0.00 N ATOM 310 CA SER A 24 -9.379 0.245 3.802 1.00 0.00 C ATOM 311 C SER A 24 -8.607 1.373 3.125 1.00 0.00 C ATOM 312 O SER A 24 -7.585 1.142 2.478 1.00 0.00 O ATOM 313 CB SER A 24 -9.401 0.464 5.316 1.00 0.00 C ATOM 314 OG SER A 24 -10.192 -0.519 5.962 1.00 0.00 O ATOM 0 H SER A 24 -7.852 -1.000 3.085 1.00 0.00 H new ATOM 0 HA SER A 24 -10.402 0.252 3.426 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.384 0.431 5.706 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.795 1.456 5.537 1.00 0.00 H new ATOM 0 HG SER A 24 -10.764 -0.964 5.302 1.00 0.00 H new ATOM 320 N LYS A 25 -9.103 2.596 3.278 1.00 0.00 N ATOM 321 CA LYS A 25 -8.461 3.763 2.684 1.00 0.00 C ATOM 322 C LYS A 25 -7.612 4.501 3.714 1.00 0.00 C ATOM 323 O LYS A 25 -6.446 4.809 3.467 1.00 0.00 O ATOM 324 CB LYS A 25 -9.514 4.710 2.104 1.00 0.00 C ATOM 325 CG LYS A 25 -10.456 4.040 1.118 1.00 0.00 C ATOM 326 CD LYS A 25 -11.665 3.444 1.819 1.00 0.00 C ATOM 327 CE LYS A 25 -12.666 2.880 0.822 1.00 0.00 C ATOM 328 NZ LYS A 25 -13.573 1.881 1.452 1.00 0.00 N ATOM 0 H LYS A 25 -9.948 2.805 3.809 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.809 3.418 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.098 5.135 2.921 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.011 5.539 1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.786 4.768 0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.923 3.256 0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.341 2.654 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.148 4.209 2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.257 3.693 0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.131 2.414 -0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.240 1.520 0.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.011 1.092 1.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.102 2.332 2.225 1.00 0.00 H new ATOM 342 N PHE A 26 -8.204 4.780 4.871 1.00 0.00 N ATOM 343 CA PHE A 26 -7.501 5.481 5.939 1.00 0.00 C ATOM 344 C PHE A 26 -6.212 4.755 6.311 1.00 0.00 C ATOM 345 O PHE A 26 -5.148 5.365 6.404 1.00 0.00 O ATOM 346 CB PHE A 26 -8.400 5.611 7.171 1.00 0.00 C ATOM 347 CG PHE A 26 -8.069 6.796 8.033 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.352 8.082 7.602 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.476 6.623 9.273 1.00 0.00 C ATOM 350 CE1 PHE A 26 -8.048 9.174 8.393 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.170 7.711 10.068 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.457 8.989 9.628 1.00 0.00 C ATOM 0 H PHE A 26 -9.168 4.531 5.093 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.245 6.477 5.578 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.438 5.686 6.847 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.318 4.703 7.768 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.815 8.233 6.638 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.250 5.626 9.622 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.272 10.172 8.046 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.707 7.563 11.032 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.220 9.841 10.248 1.00 0.00 H new ATOM 362 N ASN A 27 -6.317 3.447 6.523 1.00 0.00 N ATOM 363 CA ASN A 27 -5.160 2.636 6.886 1.00 0.00 C ATOM 364 C ASN A 27 -4.026 2.827 5.883 1.00 0.00 C ATOM 365 O ASN A 27 -2.899 3.151 6.259 1.00 0.00 O ATOM 366 CB ASN A 27 -5.550 1.158 6.957 1.00 0.00 C ATOM 367 CG ASN A 27 -6.268 0.811 8.247 1.00 0.00 C ATOM 368 OD1 ASN A 27 -5.939 1.330 9.313 1.00 0.00 O ATOM 369 ND2 ASN A 27 -7.256 -0.073 8.154 1.00 0.00 N ATOM 0 H ASN A 27 -7.191 2.926 6.450 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.812 2.961 7.867 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.191 0.913 6.110 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.654 0.544 6.866 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.776 -0.346 8.988 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.494 -0.478 7.249 1.00 0.00 H new ATOM 376 N LEU A 28 -4.332 2.625 4.607 1.00 0.00 N ATOM 377 CA LEU A 28 -3.339 2.775 3.549 1.00 0.00 C ATOM 378 C LEU A 28 -2.698 4.158 3.596 1.00 0.00 C ATOM 379 O LEU A 28 -1.481 4.294 3.475 1.00 0.00 O ATOM 380 CB LEU A 28 -3.984 2.545 2.181 1.00 0.00 C ATOM 381 CG LEU A 28 -3.081 2.772 0.967 1.00 0.00 C ATOM 382 CD1 LEU A 28 -2.081 1.635 0.826 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.915 2.912 -0.298 1.00 0.00 C ATOM 0 H LEU A 28 -5.260 2.357 4.279 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.560 2.029 3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.357 1.522 2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.849 3.203 2.094 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.527 3.699 1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.447 1.813 -0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.462 1.581 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.616 0.694 0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.257 3.073 -1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.495 2.003 -0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.591 3.761 -0.196 1.00 0.00 H new ATOM 395 N ASP A 29 -3.526 5.182 3.775 1.00 0.00 N ATOM 396 CA ASP A 29 -3.040 6.555 3.842 1.00 0.00 C ATOM 397 C ASP A 29 -1.998 6.710 4.945 1.00 0.00 C ATOM 398 O ASP A 29 -0.824 6.957 4.672 1.00 0.00 O ATOM 399 CB ASP A 29 -4.203 7.519 4.083 1.00 0.00 C ATOM 400 CG ASP A 29 -3.817 8.965 3.840 1.00 0.00 C ATOM 401 OD1 ASP A 29 -2.896 9.205 3.031 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.435 9.857 4.459 1.00 0.00 O ATOM 0 H ASP A 29 -4.536 5.087 3.876 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.571 6.795 2.888 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.033 7.253 3.429 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.557 7.408 5.108 1.00 0.00 H new ATOM 407 N MET A 30 -2.436 6.563 6.191 1.00 0.00 N ATOM 408 CA MET A 30 -1.540 6.686 7.335 1.00 0.00 C ATOM 409 C MET A 30 -0.275 5.861 7.126 1.00 0.00 C ATOM 410 O MET A 30 0.830 6.314 7.427 1.00 0.00 O ATOM 411 CB MET A 30 -2.249 6.240 8.615 1.00 0.00 C ATOM 412 CG MET A 30 -3.092 7.331 9.255 1.00 0.00 C ATOM 413 SD MET A 30 -2.112 8.470 10.253 1.00 0.00 S ATOM 414 CE MET A 30 -2.832 8.207 11.872 1.00 0.00 C ATOM 0 H MET A 30 -3.405 6.359 6.434 1.00 0.00 H new ATOM 0 HA MET A 30 -1.256 7.734 7.432 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.887 5.386 8.388 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.504 5.900 9.334 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.609 7.890 8.475 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.858 6.873 9.880 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.330 8.843 12.601 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.893 8.455 11.843 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.711 7.162 12.158 1.00 0.00 H new ATOM 424 N HIS A 31 -0.443 4.648 6.609 1.00 0.00 N ATOM 425 CA HIS A 31 0.687 3.760 6.359 1.00 0.00 C ATOM 426 C HIS A 31 1.756 4.462 5.528 1.00 0.00 C ATOM 427 O HIS A 31 2.944 4.390 5.841 1.00 0.00 O ATOM 428 CB HIS A 31 0.218 2.493 5.644 1.00 0.00 C ATOM 429 CG HIS A 31 1.340 1.659 5.106 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.016 0.727 5.865 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.902 1.619 3.875 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.947 0.151 5.125 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.898 0.674 3.913 1.00 0.00 N ATOM 0 H HIS A 31 -1.350 4.258 6.355 1.00 0.00 H new ATOM 0 HA HIS A 31 1.122 3.486 7.320 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.371 1.892 6.337 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.442 2.772 4.823 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.827 0.515 6.845 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.620 2.218 3.022 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.631 -0.617 5.455 1.00 0.00 H new ATOM 441 N GLN A 32 1.326 5.137 4.467 1.00 0.00 N ATOM 442 CA GLN A 32 2.248 5.850 3.591 1.00 0.00 C ATOM 443 C GLN A 32 3.291 6.612 4.401 1.00 0.00 C ATOM 444 O GLN A 32 4.492 6.485 4.163 1.00 0.00 O ATOM 445 CB GLN A 32 1.481 6.818 2.688 1.00 0.00 C ATOM 446 CG GLN A 32 0.553 6.125 1.703 1.00 0.00 C ATOM 447 CD GLN A 32 0.072 7.051 0.603 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.534 8.187 0.486 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.861 6.571 -0.210 1.00 0.00 N ATOM 0 H GLN A 32 0.346 5.205 4.193 1.00 0.00 H new ATOM 0 HA GLN A 32 2.762 5.115 2.972 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.896 7.496 3.310 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.195 7.428 2.134 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.071 5.276 1.257 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.308 5.727 2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.216 5.624 -0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.223 7.149 -0.968 1.00 0.00 H new ATOM 458 N LYS A 33 2.825 7.404 5.361 1.00 0.00 N ATOM 459 CA LYS A 33 3.717 8.186 6.209 1.00 0.00 C ATOM 460 C LYS A 33 4.919 7.355 6.646 1.00 0.00 C ATOM 461 O LYS A 33 6.044 7.854 6.702 1.00 0.00 O ATOM 462 CB LYS A 33 2.965 8.700 7.438 1.00 0.00 C ATOM 463 CG LYS A 33 2.174 9.971 7.180 1.00 0.00 C ATOM 464 CD LYS A 33 1.999 10.786 8.450 1.00 0.00 C ATOM 465 CE LYS A 33 0.750 10.370 9.213 1.00 0.00 C ATOM 466 NZ LYS A 33 0.533 11.211 10.422 1.00 0.00 N ATOM 0 H LYS A 33 1.834 7.521 5.571 1.00 0.00 H new ATOM 0 HA LYS A 33 4.077 9.036 5.629 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.285 7.924 7.788 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.680 8.883 8.240 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.685 10.572 6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.196 9.716 6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.874 10.661 9.087 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.937 11.845 8.198 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.118 10.445 8.558 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.836 9.324 9.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.327 10.896 10.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.350 11.120 11.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.425 12.206 10.138 1.00 0.00 H new ATOM 480 N VAL A 34 4.676 6.085 6.953 1.00 0.00 N ATOM 481 CA VAL A 34 5.739 5.185 7.382 1.00 0.00 C ATOM 482 C VAL A 34 6.989 5.364 6.528 1.00 0.00 C ATOM 483 O VAL A 34 8.106 5.409 7.044 1.00 0.00 O ATOM 484 CB VAL A 34 5.290 3.713 7.313 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.429 2.788 7.713 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.073 3.486 8.198 1.00 0.00 C ATOM 0 H VAL A 34 3.751 5.656 6.912 1.00 0.00 H new ATOM 0 HA VAL A 34 5.970 5.439 8.417 1.00 0.00 H new ATOM 0 HB VAL A 34 5.012 3.484 6.284 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.093 1.752 7.658 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.270 2.933 7.035 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.741 3.015 8.732 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.769 2.441 8.138 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.323 3.732 9.230 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.254 4.122 7.861 1.00 0.00 H new ATOM 496 N HIS A 35 6.794 5.465 5.217 1.00 0.00 N ATOM 497 CA HIS A 35 7.906 5.640 4.290 1.00 0.00 C ATOM 498 C HIS A 35 8.237 7.119 4.112 1.00 0.00 C ATOM 499 O HIS A 35 7.582 7.987 4.690 1.00 0.00 O ATOM 500 CB HIS A 35 7.571 5.015 2.935 1.00 0.00 C ATOM 501 CG HIS A 35 6.928 3.666 3.041 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.631 2.518 3.338 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.638 3.286 2.888 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.802 1.490 3.362 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.586 1.929 3.093 1.00 0.00 N ATOM 0 H HIS A 35 5.876 5.429 4.773 1.00 0.00 H new ATOM 0 HA HIS A 35 8.778 5.138 4.708 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.905 5.684 2.390 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.485 4.928 2.348 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.805 3.930 2.649 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.073 0.465 3.567 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.745 1.354 3.045 1.00 0.00 H new