USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 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 -177:sc= -0.186 USER MOD Set 1.2: A 18 CYS SG : rot -109:sc= -0.0414 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.751 K(o=-4.4,f=-8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.47! K(o=-4.4!,f=-5.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.366 K(o=-0.37,f=1) 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= -0.0865 USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= -0.0149 (180deg=-0.188) USER MOD Single : A 32 GLN : amide:sc= -7.74! C(o=-7.7!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.842 -7.655 4.545 1.00 0.00 N ATOM 103 CA LYS A 11 -6.227 -6.291 4.204 1.00 0.00 C ATOM 104 C LYS A 11 -6.653 -6.196 2.742 1.00 0.00 C ATOM 105 O LYS A 11 -6.103 -6.863 1.866 1.00 0.00 O ATOM 106 CB LYS A 11 -5.067 -5.329 4.471 1.00 0.00 C ATOM 107 CG LYS A 11 -4.750 -5.155 5.946 1.00 0.00 C ATOM 108 CD LYS A 11 -3.294 -4.777 6.163 1.00 0.00 C ATOM 109 CE LYS A 11 -2.921 -4.818 7.637 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.847 -3.840 7.964 1.00 0.00 N ATOM 0 HA LYS A 11 -7.074 -6.012 4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.178 -5.694 3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.306 -4.356 4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.394 -4.384 6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.970 -6.081 6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.653 -5.460 5.605 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.114 -3.777 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.803 -4.605 8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.590 -5.823 7.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.621 -3.899 8.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.997 -4.059 7.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.172 -2.879 7.737 1.00 0.00 H new ATOM 124 N PRO A 12 -7.655 -5.346 2.470 1.00 0.00 N ATOM 125 CA PRO A 12 -8.175 -5.142 1.115 1.00 0.00 C ATOM 126 C PRO A 12 -7.181 -4.412 0.217 1.00 0.00 C ATOM 127 O PRO A 12 -7.045 -4.734 -0.964 1.00 0.00 O ATOM 128 CB PRO A 12 -9.423 -4.285 1.339 1.00 0.00 C ATOM 129 CG PRO A 12 -9.168 -3.574 2.623 1.00 0.00 C ATOM 130 CD PRO A 12 -8.356 -4.518 3.466 1.00 0.00 C ATOM 0 HA PRO A 12 -8.375 -6.086 0.609 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.573 -3.582 0.520 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.321 -4.901 1.399 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.629 -2.642 2.452 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.104 -3.315 3.118 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.656 -3.983 4.108 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.989 -5.121 4.117 1.00 0.00 H new ATOM 138 N TYR A 13 -6.490 -3.430 0.783 1.00 0.00 N ATOM 139 CA TYR A 13 -5.510 -2.654 0.033 1.00 0.00 C ATOM 140 C TYR A 13 -4.126 -3.288 0.125 1.00 0.00 C ATOM 141 O TYR A 13 -3.729 -3.788 1.176 1.00 0.00 O ATOM 142 CB TYR A 13 -5.460 -1.216 0.553 1.00 0.00 C ATOM 143 CG TYR A 13 -6.823 -0.577 0.697 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.419 0.083 -0.370 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.515 -0.634 1.901 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.663 0.669 -0.242 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.760 -0.052 2.037 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.330 0.599 0.963 1.00 0.00 C ATOM 149 OH TYR A 13 -10.570 1.181 1.094 1.00 0.00 O ATOM 0 H TYR A 13 -6.590 -3.152 1.759 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.816 -2.645 -1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.959 -1.206 1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.855 -0.614 -0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.901 0.139 -1.316 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.072 -1.142 2.745 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.111 1.180 -1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.285 -0.106 2.979 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.903 1.040 2.005 1.00 0.00 H new ATOM 159 N ASN A 14 -3.395 -3.263 -0.985 1.00 0.00 N ATOM 160 CA ASN A 14 -2.055 -3.835 -1.031 1.00 0.00 C ATOM 161 C ASN A 14 -1.174 -3.079 -2.022 1.00 0.00 C ATOM 162 O ASN A 14 -1.488 -2.995 -3.210 1.00 0.00 O ATOM 163 CB ASN A 14 -2.122 -5.314 -1.417 1.00 0.00 C ATOM 164 CG ASN A 14 -3.162 -5.586 -2.487 1.00 0.00 C ATOM 165 OD1 ASN A 14 -3.135 -4.986 -3.561 1.00 0.00 O ATOM 166 ND2 ASN A 14 -4.086 -6.495 -2.196 1.00 0.00 N ATOM 0 H ASN A 14 -3.709 -2.853 -1.865 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.615 -3.745 -0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.144 -5.638 -1.774 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.351 -5.908 -0.532 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.812 -6.720 -2.876 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.069 -6.968 -1.292 1.00 0.00 H new ATOM 173 N CYS A 15 -0.070 -2.531 -1.525 1.00 0.00 N ATOM 174 CA CYS A 15 0.856 -1.782 -2.365 1.00 0.00 C ATOM 175 C CYS A 15 1.586 -2.711 -3.332 1.00 0.00 C ATOM 176 O CYS A 15 2.188 -3.703 -2.922 1.00 0.00 O ATOM 177 CB CYS A 15 1.870 -1.032 -1.499 1.00 0.00 C ATOM 178 SG CYS A 15 2.865 0.192 -2.410 1.00 0.00 S ATOM 0 H CYS A 15 0.205 -2.592 -0.545 1.00 0.00 H new ATOM 0 HA CYS A 15 0.280 -1.061 -2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.339 -0.525 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.540 -1.755 -1.034 1.00 0.00 H new ATOM 0 HG CYS A 15 3.731 0.733 -1.605 1.00 0.00 H new ATOM 183 N LYS A 16 1.528 -2.381 -4.618 1.00 0.00 N ATOM 184 CA LYS A 16 2.183 -3.182 -5.644 1.00 0.00 C ATOM 185 C LYS A 16 3.640 -2.763 -5.814 1.00 0.00 C ATOM 186 O LYS A 16 4.501 -3.589 -6.115 1.00 0.00 O ATOM 187 CB LYS A 16 1.444 -3.045 -6.977 1.00 0.00 C ATOM 188 CG LYS A 16 0.056 -3.662 -6.969 1.00 0.00 C ATOM 189 CD LYS A 16 -0.458 -3.898 -8.379 1.00 0.00 C ATOM 190 CE LYS A 16 -1.882 -4.433 -8.371 1.00 0.00 C ATOM 191 NZ LYS A 16 -2.537 -4.285 -9.700 1.00 0.00 N ATOM 0 H LYS A 16 1.033 -1.563 -4.974 1.00 0.00 H new ATOM 0 HA LYS A 16 2.157 -4.224 -5.326 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.361 -1.988 -7.230 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.037 -3.515 -7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.080 -4.607 -6.427 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.632 -3.006 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.422 -2.965 -8.941 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.194 -4.605 -8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.873 -5.485 -8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.465 -3.903 -7.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.506 -4.661 -9.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.568 -3.279 -9.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.995 -4.812 -10.415 1.00 0.00 H new ATOM 205 N GLU A 17 3.908 -1.476 -5.617 1.00 0.00 N ATOM 206 CA GLU A 17 5.262 -0.949 -5.748 1.00 0.00 C ATOM 207 C GLU A 17 6.266 -1.845 -5.027 1.00 0.00 C ATOM 208 O GLU A 17 7.165 -2.413 -5.648 1.00 0.00 O ATOM 209 CB GLU A 17 5.336 0.472 -5.188 1.00 0.00 C ATOM 210 CG GLU A 17 4.797 1.530 -6.137 1.00 0.00 C ATOM 211 CD GLU A 17 5.507 1.526 -7.477 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.689 1.927 -7.523 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.881 1.122 -8.480 1.00 0.00 O ATOM 0 H GLU A 17 3.206 -0.779 -5.366 1.00 0.00 H new ATOM 0 HA GLU A 17 5.516 -0.927 -6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.776 0.515 -4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.373 0.705 -4.949 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.731 1.363 -6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.902 2.513 -5.677 1.00 0.00 H new ATOM 220 N CYS A 18 6.106 -1.964 -3.714 1.00 0.00 N ATOM 221 CA CYS A 18 6.998 -2.789 -2.907 1.00 0.00 C ATOM 222 C CYS A 18 6.369 -4.148 -2.617 1.00 0.00 C ATOM 223 O CYS A 18 7.037 -5.179 -2.677 1.00 0.00 O ATOM 224 CB CYS A 18 7.333 -2.079 -1.593 1.00 0.00 C ATOM 225 SG CYS A 18 5.873 -1.584 -0.622 1.00 0.00 S ATOM 0 H CYS A 18 5.367 -1.500 -3.186 1.00 0.00 H new ATOM 0 HA CYS A 18 7.917 -2.947 -3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.954 -2.737 -0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.928 -1.192 -1.813 1.00 0.00 H new ATOM 0 HG CYS A 18 5.746 -0.291 -0.658 1.00 0.00 H new ATOM 230 N GLY A 19 5.077 -4.141 -2.303 1.00 0.00 N ATOM 231 CA GLY A 19 4.378 -5.379 -2.009 1.00 0.00 C ATOM 232 C GLY A 19 3.944 -5.469 -0.560 1.00 0.00 C ATOM 233 O GLY A 19 4.146 -6.492 0.095 1.00 0.00 O ATOM 0 H GLY A 19 4.502 -3.300 -2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.502 -5.460 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.026 -6.223 -2.244 1.00 0.00 H new ATOM 237 N LYS A 20 3.345 -4.395 -0.055 1.00 0.00 N ATOM 238 CA LYS A 20 2.881 -4.356 1.327 1.00 0.00 C ATOM 239 C LYS A 20 1.357 -4.362 1.389 1.00 0.00 C ATOM 240 O LYS A 20 0.685 -4.398 0.358 1.00 0.00 O ATOM 241 CB LYS A 20 3.426 -3.113 2.034 1.00 0.00 C ATOM 242 CG LYS A 20 4.822 -3.300 2.603 1.00 0.00 C ATOM 243 CD LYS A 20 5.320 -2.037 3.284 1.00 0.00 C ATOM 244 CE LYS A 20 4.766 -1.909 4.695 1.00 0.00 C ATOM 245 NZ LYS A 20 5.208 -0.647 5.352 1.00 0.00 N ATOM 0 H LYS A 20 3.170 -3.540 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 20 3.251 -5.247 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.438 -2.281 1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.747 -2.838 2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.817 -4.122 3.318 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.508 -3.578 1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.409 -2.047 3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.028 -1.166 2.697 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.677 -1.939 4.662 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.090 -2.762 5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.810 -0.597 6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.246 -0.629 5.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.877 0.168 4.797 1.00 0.00 H new ATOM 259 N SER A 21 0.819 -4.326 2.603 1.00 0.00 N ATOM 260 CA SER A 21 -0.626 -4.329 2.800 1.00 0.00 C ATOM 261 C SER A 21 -1.051 -3.198 3.731 1.00 0.00 C ATOM 262 O SER A 21 -0.256 -2.708 4.534 1.00 0.00 O ATOM 263 CB SER A 21 -1.081 -5.674 3.371 1.00 0.00 C ATOM 264 OG SER A 21 -0.989 -6.699 2.397 1.00 0.00 O ATOM 0 H SER A 21 1.362 -4.294 3.466 1.00 0.00 H new ATOM 0 HA SER A 21 -1.100 -4.174 1.831 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.468 -5.932 4.234 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.109 -5.594 3.723 1.00 0.00 H new ATOM 0 HG SER A 21 -1.284 -7.548 2.787 1.00 0.00 H new ATOM 270 N PHE A 22 -2.310 -2.788 3.618 1.00 0.00 N ATOM 271 CA PHE A 22 -2.841 -1.713 4.448 1.00 0.00 C ATOM 272 C PHE A 22 -4.337 -1.898 4.684 1.00 0.00 C ATOM 273 O PHE A 22 -5.094 -2.172 3.753 1.00 0.00 O ATOM 274 CB PHE A 22 -2.581 -0.356 3.792 1.00 0.00 C ATOM 275 CG PHE A 22 -1.128 0.023 3.755 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.264 -0.576 2.853 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.626 0.979 4.624 1.00 0.00 C ATOM 278 CE1 PHE A 22 1.073 -0.229 2.818 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.711 1.330 4.593 1.00 0.00 C ATOM 280 CZ PHE A 22 1.561 0.726 3.688 1.00 0.00 C ATOM 0 H PHE A 22 -2.981 -3.184 2.960 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.331 -1.746 5.411 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.970 -0.373 2.774 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.135 0.412 4.332 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.640 -1.323 2.169 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.287 1.455 5.333 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.736 -0.704 2.111 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.090 2.076 5.276 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.605 1.000 3.661 1.00 0.00 H new ATOM 290 N ARG A 23 -4.756 -1.746 5.936 1.00 0.00 N ATOM 291 CA ARG A 23 -6.161 -1.898 6.296 1.00 0.00 C ATOM 292 C ARG A 23 -6.897 -0.567 6.184 1.00 0.00 C ATOM 293 O ARG A 23 -7.799 -0.276 6.970 1.00 0.00 O ATOM 294 CB ARG A 23 -6.289 -2.446 7.719 1.00 0.00 C ATOM 295 CG ARG A 23 -7.543 -3.275 7.942 1.00 0.00 C ATOM 296 CD ARG A 23 -7.816 -3.485 9.423 1.00 0.00 C ATOM 297 NE ARG A 23 -8.479 -2.332 10.026 1.00 0.00 N ATOM 298 CZ ARG A 23 -8.505 -2.100 11.334 1.00 0.00 C ATOM 299 NH1 ARG A 23 -7.907 -2.937 12.171 1.00 0.00 N ATOM 300 NH2 ARG A 23 -9.129 -1.029 11.806 1.00 0.00 N ATOM 0 H ARG A 23 -4.143 -1.518 6.718 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.614 -2.604 5.600 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.415 -3.057 7.944 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.285 -1.613 8.422 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.396 -2.778 7.481 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.434 -4.242 7.450 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.438 -4.371 9.555 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.876 -3.675 9.942 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.948 -1.668 9.409 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.426 -3.761 11.811 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.928 -2.757 13.175 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.589 -0.383 11.165 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.149 -0.851 12.810 1.00 0.00 H new ATOM 314 N TRP A 24 -6.507 0.238 5.202 1.00 0.00 N ATOM 315 CA TRP A 24 -7.130 1.540 4.988 1.00 0.00 C ATOM 316 C TRP A 24 -6.621 2.182 3.702 1.00 0.00 C ATOM 317 O TRP A 24 -5.467 1.994 3.319 1.00 0.00 O ATOM 318 CB TRP A 24 -6.856 2.462 6.177 1.00 0.00 C ATOM 319 CG TRP A 24 -7.887 2.357 7.259 1.00 0.00 C ATOM 320 CD1 TRP A 24 -7.688 1.936 8.543 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.279 2.678 7.152 1.00 0.00 C ATOM 322 NE1 TRP A 24 -8.872 1.976 9.240 1.00 0.00 N ATOM 323 CE2 TRP A 24 -9.862 2.428 8.409 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.087 3.153 6.116 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.217 2.637 8.655 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -11.431 3.360 6.362 1.00 0.00 C ATOM 327 CH2 TRP A 24 -11.985 3.103 7.623 1.00 0.00 C ATOM 0 H TRP A 24 -5.763 0.013 4.542 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.206 1.389 4.896 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.877 2.225 6.593 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -6.812 3.493 5.826 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.740 1.618 8.951 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.993 1.712 10.218 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -9.669 3.355 5.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.646 2.438 9.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.065 3.726 5.568 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.039 3.276 7.784 1.00 0.00 H new ATOM 338 N ALA A 25 -7.488 2.941 3.041 1.00 0.00 N ATOM 339 CA ALA A 25 -7.124 3.613 1.800 1.00 0.00 C ATOM 340 C ALA A 25 -6.103 4.718 2.052 1.00 0.00 C ATOM 341 O ALA A 25 -5.131 4.859 1.311 1.00 0.00 O ATOM 342 CB ALA A 25 -8.363 4.181 1.124 1.00 0.00 C ATOM 0 H ALA A 25 -8.448 3.106 3.344 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.668 2.877 1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.076 4.680 0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.058 3.372 0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.844 4.898 1.789 1.00 0.00 H new ATOM 348 N SER A 26 -6.332 5.499 3.103 1.00 0.00 N ATOM 349 CA SER A 26 -5.435 6.595 3.450 1.00 0.00 C ATOM 350 C SER A 26 -4.068 6.064 3.871 1.00 0.00 C ATOM 351 O SER A 26 -3.037 6.492 3.351 1.00 0.00 O ATOM 352 CB SER A 26 -6.037 7.437 4.577 1.00 0.00 C ATOM 353 OG SER A 26 -7.198 8.121 4.138 1.00 0.00 O ATOM 0 H SER A 26 -7.131 5.393 3.729 1.00 0.00 H new ATOM 0 HA SER A 26 -5.307 7.221 2.567 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.287 6.795 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.299 8.157 4.931 1.00 0.00 H new ATOM 0 HG SER A 26 -7.565 8.650 4.877 1.00 0.00 H new ATOM 359 N CYS A 27 -4.068 5.131 4.817 1.00 0.00 N ATOM 360 CA CYS A 27 -2.828 4.542 5.309 1.00 0.00 C ATOM 361 C CYS A 27 -1.909 4.162 4.153 1.00 0.00 C ATOM 362 O CYS A 27 -0.731 4.521 4.138 1.00 0.00 O ATOM 363 CB CYS A 27 -3.129 3.310 6.164 1.00 0.00 C ATOM 364 SG CYS A 27 -1.912 2.998 7.465 1.00 0.00 S ATOM 0 H CYS A 27 -4.912 4.767 5.258 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.320 5.286 5.922 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.111 3.430 6.621 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.184 2.436 5.515 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.255 1.937 8.134 1.00 0.00 H new ATOM 370 N LEU A 28 -2.455 3.432 3.186 1.00 0.00 N ATOM 371 CA LEU A 28 -1.685 3.001 2.025 1.00 0.00 C ATOM 372 C LEU A 28 -1.150 4.201 1.250 1.00 0.00 C ATOM 373 O LEU A 28 0.014 4.225 0.847 1.00 0.00 O ATOM 374 CB LEU A 28 -2.548 2.131 1.109 1.00 0.00 C ATOM 375 CG LEU A 28 -2.086 2.022 -0.344 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.687 1.430 -0.417 1.00 0.00 C ATOM 377 CD2 LEU A 28 -3.065 1.184 -1.154 1.00 0.00 C ATOM 0 H LEU A 28 -3.428 3.126 3.183 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.838 2.414 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.593 1.127 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.564 2.526 1.118 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.057 3.024 -0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.375 1.360 -1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.008 2.070 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.689 0.435 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.720 1.117 -2.186 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.127 0.183 -0.727 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.050 1.651 -1.130 1.00 0.00 H new ATOM 389 N LEU A 29 -2.006 5.196 1.047 1.00 0.00 N ATOM 390 CA LEU A 29 -1.620 6.401 0.322 1.00 0.00 C ATOM 391 C LEU A 29 -0.373 7.031 0.937 1.00 0.00 C ATOM 392 O LEU A 29 0.657 7.168 0.276 1.00 0.00 O ATOM 393 CB LEU A 29 -2.768 7.411 0.323 1.00 0.00 C ATOM 394 CG LEU A 29 -3.940 7.096 -0.607 1.00 0.00 C ATOM 395 CD1 LEU A 29 -5.073 8.088 -0.394 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.486 7.108 -2.060 1.00 0.00 C ATOM 0 H LEU A 29 -2.972 5.192 1.374 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.393 6.119 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.150 7.496 1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.367 8.387 0.051 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.308 6.098 -0.369 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.898 7.848 -1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.417 8.031 0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.717 9.097 -0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.333 6.882 -2.708 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.091 8.093 -2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.708 6.358 -2.204 1.00 0.00 H new ATOM 408 N LYS A 30 -0.474 7.410 2.206 1.00 0.00 N ATOM 409 CA LYS A 30 0.646 8.021 2.913 1.00 0.00 C ATOM 410 C LYS A 30 1.941 7.263 2.641 1.00 0.00 C ATOM 411 O LYS A 30 2.997 7.866 2.453 1.00 0.00 O ATOM 412 CB LYS A 30 0.368 8.055 4.418 1.00 0.00 C ATOM 413 CG LYS A 30 -0.781 8.970 4.804 1.00 0.00 C ATOM 414 CD LYS A 30 -0.897 9.114 6.312 1.00 0.00 C ATOM 415 CE LYS A 30 0.213 9.988 6.876 1.00 0.00 C ATOM 416 NZ LYS A 30 0.041 11.417 6.493 1.00 0.00 N ATOM 0 H LYS A 30 -1.320 7.305 2.766 1.00 0.00 H new ATOM 0 HA LYS A 30 0.760 9.042 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.147 7.044 4.761 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.270 8.379 4.938 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.632 9.952 4.354 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.714 8.573 4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.865 9.546 6.564 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.857 8.129 6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.227 9.902 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.177 9.629 6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.639 12.013 7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.319 11.546 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.955 11.691 6.612 1.00 0.00 H new ATOM 430 N HIS A 31 1.851 5.936 2.621 1.00 0.00 N ATOM 431 CA HIS A 31 3.016 5.096 2.370 1.00 0.00 C ATOM 432 C HIS A 31 3.563 5.330 0.965 1.00 0.00 C ATOM 433 O HIS A 31 4.770 5.472 0.775 1.00 0.00 O ATOM 434 CB HIS A 31 2.656 3.621 2.550 1.00 0.00 C ATOM 435 CG HIS A 31 3.522 2.691 1.758 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.821 2.390 2.109 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.268 1.993 0.626 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.330 1.548 1.226 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.407 1.291 0.317 1.00 0.00 N ATOM 0 H HIS A 31 0.984 5.421 2.775 1.00 0.00 H new ATOM 0 HA HIS A 31 3.788 5.365 3.091 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.732 3.364 3.606 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.616 3.471 2.260 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.313 2.759 2.923 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.342 1.989 0.070 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.330 1.140 1.245 1.00 0.00 H new ATOM 447 N GLN A 32 2.666 5.368 -0.015 1.00 0.00 N ATOM 448 CA GLN A 32 3.059 5.583 -1.402 1.00 0.00 C ATOM 449 C GLN A 32 4.138 6.656 -1.502 1.00 0.00 C ATOM 450 O GLN A 32 4.919 6.679 -2.453 1.00 0.00 O ATOM 451 CB GLN A 32 1.845 5.984 -2.242 1.00 0.00 C ATOM 452 CG GLN A 32 0.780 4.903 -2.327 1.00 0.00 C ATOM 453 CD GLN A 32 -0.396 5.309 -3.193 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.221 5.898 -4.260 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.603 4.995 -2.739 1.00 0.00 N ATOM 0 H GLN A 32 1.662 5.253 0.126 1.00 0.00 H new ATOM 0 HA GLN A 32 3.465 4.648 -1.787 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.403 6.886 -1.819 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.177 6.235 -3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.224 3.992 -2.728 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.424 4.669 -1.324 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.702 4.506 -1.849 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.432 5.242 -3.280 1.00 0.00 H new ATOM 464 N ARG A 33 4.175 7.545 -0.514 1.00 0.00 N ATOM 465 CA ARG A 33 5.157 8.622 -0.491 1.00 0.00 C ATOM 466 C ARG A 33 6.572 8.070 -0.641 1.00 0.00 C ATOM 467 O ARG A 33 7.384 8.610 -1.393 1.00 0.00 O ATOM 468 CB ARG A 33 5.044 9.417 0.810 1.00 0.00 C ATOM 469 CG ARG A 33 3.912 10.431 0.807 1.00 0.00 C ATOM 470 CD ARG A 33 4.036 11.409 1.966 1.00 0.00 C ATOM 471 NE ARG A 33 3.029 12.465 1.902 1.00 0.00 N ATOM 472 CZ ARG A 33 3.041 13.438 0.998 1.00 0.00 C ATOM 473 NH1 ARG A 33 4.002 13.489 0.086 1.00 0.00 N ATOM 474 NH2 ARG A 33 2.089 14.362 1.004 1.00 0.00 N ATOM 0 H ARG A 33 3.536 7.540 0.281 1.00 0.00 H new ATOM 0 HA ARG A 33 4.952 9.285 -1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.897 8.724 1.638 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.985 9.936 0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.916 10.979 -0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.956 9.911 0.869 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.936 10.869 2.908 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.030 11.856 1.959 1.00 0.00 H new ATOM 0 HE ARG A 33 2.275 12.455 2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.735 12.780 0.077 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.008 14.238 -0.607 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.347 14.325 1.703 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.099 15.109 0.309 1.00 0.00 H new ATOM 488 N VAL A 34 6.861 6.992 0.080 1.00 0.00 N ATOM 489 CA VAL A 34 8.177 6.366 0.028 1.00 0.00 C ATOM 490 C VAL A 34 8.599 6.095 -1.412 1.00 0.00 C ATOM 491 O VAL A 34 9.790 6.014 -1.716 1.00 0.00 O ATOM 492 CB VAL A 34 8.202 5.044 0.817 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.996 5.303 2.301 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.148 4.086 0.283 1.00 0.00 C ATOM 0 H VAL A 34 6.201 6.533 0.708 1.00 0.00 H new ATOM 0 HA VAL A 34 8.878 7.065 0.484 1.00 0.00 H new ATOM 0 HB VAL A 34 9.180 4.582 0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.017 4.357 2.842 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.791 5.950 2.671 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.032 5.788 2.455 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.179 3.157 0.852 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.161 4.539 0.382 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.347 3.875 -0.768 1.00 0.00 H new ATOM 504 N HIS A 35 7.616 5.955 -2.295 1.00 0.00 N ATOM 505 CA HIS A 35 7.885 5.694 -3.704 1.00 0.00 C ATOM 506 C HIS A 35 7.926 6.995 -4.500 1.00 0.00 C ATOM 507 O HIS A 35 8.645 7.104 -5.493 1.00 0.00 O ATOM 508 CB HIS A 35 6.821 4.761 -4.284 1.00 0.00 C ATOM 509 CG HIS A 35 6.795 3.409 -3.640 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.845 2.518 -3.716 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.837 2.798 -2.903 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.533 1.417 -3.055 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.321 1.562 -2.552 1.00 0.00 N ATOM 0 H HIS A 35 6.626 6.018 -2.060 1.00 0.00 H new ATOM 0 HA HIS A 35 8.860 5.212 -3.779 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.842 5.226 -4.173 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.998 4.642 -5.353 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.724 2.683 -4.206 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.872 3.207 -2.640 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.163 0.546 -2.945 1.00 0.00 H new