USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 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 162:sc= -1.22 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.666 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.22 K(o=-9.8,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.66! C(o=-9.8!,f=-14!) 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= -0.138 X(o=-0.14,f=-0.52) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -1.47 (180deg=-1.96) 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 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.950 -8.003 4.014 1.00 0.00 N ATOM 103 CA LYS A 11 -6.372 -6.621 3.820 1.00 0.00 C ATOM 104 C LYS A 11 -6.720 -6.359 2.358 1.00 0.00 C ATOM 105 O LYS A 11 -6.126 -6.928 1.442 1.00 0.00 O ATOM 106 CB LYS A 11 -5.269 -5.662 4.272 1.00 0.00 C ATOM 107 CG LYS A 11 -5.159 -5.530 5.781 1.00 0.00 C ATOM 108 CD LYS A 11 -3.769 -5.084 6.203 1.00 0.00 C ATOM 109 CE LYS A 11 -3.512 -5.376 7.673 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.975 -6.749 7.880 1.00 0.00 N ATOM 0 HA LYS A 11 -7.263 -6.451 4.424 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.314 -6.007 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.456 -4.678 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.897 -4.812 6.139 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.393 -6.486 6.249 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.022 -5.593 5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.657 -4.016 6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.806 -4.646 8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.440 -5.260 8.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.813 -6.909 8.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.659 -7.447 7.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.077 -6.852 7.366 1.00 0.00 H new ATOM 124 N PRO A 12 -7.705 -5.477 2.132 1.00 0.00 N ATOM 125 CA PRO A 12 -8.152 -5.118 0.783 1.00 0.00 C ATOM 126 C PRO A 12 -7.112 -4.300 0.026 1.00 0.00 C ATOM 127 O PRO A 12 -6.907 -4.494 -1.173 1.00 0.00 O ATOM 128 CB PRO A 12 -9.409 -4.282 1.037 1.00 0.00 C ATOM 129 CG PRO A 12 -9.221 -3.721 2.404 1.00 0.00 C ATOM 130 CD PRO A 12 -8.456 -4.761 3.176 1.00 0.00 C ATOM 0 HA PRO A 12 -8.326 -5.998 0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.514 -3.490 0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.309 -4.894 0.980 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.672 -2.780 2.368 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.181 -3.512 2.876 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.790 -4.307 3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.123 -5.429 3.721 1.00 0.00 H new ATOM 138 N TYR A 13 -6.457 -3.385 0.732 1.00 0.00 N ATOM 139 CA TYR A 13 -5.438 -2.536 0.125 1.00 0.00 C ATOM 140 C TYR A 13 -4.070 -3.208 0.172 1.00 0.00 C ATOM 141 O TYR A 13 -3.631 -3.676 1.222 1.00 0.00 O ATOM 142 CB TYR A 13 -5.380 -1.184 0.840 1.00 0.00 C ATOM 143 CG TYR A 13 -6.729 -0.518 0.987 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.219 0.329 0.001 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.515 -0.738 2.112 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.451 0.940 0.132 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.749 -0.132 2.251 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.212 0.706 1.259 1.00 0.00 C ATOM 149 OH TYR A 13 -10.440 1.312 1.392 1.00 0.00 O ATOM 0 H TYR A 13 -6.613 -3.212 1.725 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.708 -2.377 -0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.944 -1.324 1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.714 -0.520 0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.627 0.513 -0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.155 -1.394 2.891 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.816 1.597 -0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.347 -0.314 3.132 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.848 1.042 2.241 1.00 0.00 H new ATOM 159 N ASN A 14 -3.400 -3.251 -0.975 1.00 0.00 N ATOM 160 CA ASN A 14 -2.080 -3.866 -1.066 1.00 0.00 C ATOM 161 C ASN A 14 -1.207 -3.131 -2.079 1.00 0.00 C ATOM 162 O ASN A 14 -1.530 -3.070 -3.265 1.00 0.00 O ATOM 163 CB ASN A 14 -2.207 -5.339 -1.459 1.00 0.00 C ATOM 164 CG ASN A 14 -3.051 -5.535 -2.704 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.274 -5.398 -2.667 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.399 -5.857 -3.816 1.00 0.00 N ATOM 0 H ASN A 14 -3.749 -2.868 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.606 -3.798 -0.087 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.213 -5.754 -1.628 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.649 -5.896 -0.633 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.913 -6.001 -4.685 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.384 -5.960 -3.801 1.00 0.00 H new ATOM 173 N CYS A 15 -0.098 -2.575 -1.603 1.00 0.00 N ATOM 174 CA CYS A 15 0.823 -1.845 -2.465 1.00 0.00 C ATOM 175 C CYS A 15 1.452 -2.773 -3.499 1.00 0.00 C ATOM 176 O CYS A 15 1.677 -3.955 -3.235 1.00 0.00 O ATOM 177 CB CYS A 15 1.918 -1.178 -1.628 1.00 0.00 C ATOM 178 SG CYS A 15 3.120 -0.219 -2.605 1.00 0.00 S ATOM 0 H CYS A 15 0.185 -2.616 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 15 0.257 -1.076 -2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.451 -0.518 -0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.451 -1.946 -1.068 1.00 0.00 H new ATOM 0 HG CYS A 15 3.756 0.603 -1.824 1.00 0.00 H new ATOM 183 N LYS A 16 1.736 -2.231 -4.678 1.00 0.00 N ATOM 184 CA LYS A 16 2.341 -3.008 -5.753 1.00 0.00 C ATOM 185 C LYS A 16 3.819 -2.666 -5.907 1.00 0.00 C ATOM 186 O LYS A 16 4.609 -3.485 -6.375 1.00 0.00 O ATOM 187 CB LYS A 16 1.607 -2.750 -7.072 1.00 0.00 C ATOM 188 CG LYS A 16 2.254 -3.425 -8.269 1.00 0.00 C ATOM 189 CD LYS A 16 2.102 -4.935 -8.208 1.00 0.00 C ATOM 190 CE LYS A 16 2.098 -5.552 -9.598 1.00 0.00 C ATOM 191 NZ LYS A 16 1.439 -6.887 -9.611 1.00 0.00 N ATOM 0 H LYS A 16 1.557 -1.255 -4.914 1.00 0.00 H new ATOM 0 HA LYS A 16 2.255 -4.064 -5.496 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.579 -3.099 -6.980 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.564 -1.676 -7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.802 -3.050 -9.187 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.312 -3.166 -8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.917 -5.360 -7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.175 -5.188 -7.694 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.582 -4.886 -10.289 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.123 -5.650 -9.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.457 -7.274 -10.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.946 -7.531 -8.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.453 -6.790 -9.295 1.00 0.00 H new ATOM 205 N GLU A 17 4.186 -1.451 -5.508 1.00 0.00 N ATOM 206 CA GLU A 17 5.570 -1.003 -5.602 1.00 0.00 C ATOM 207 C GLU A 17 6.503 -1.963 -4.870 1.00 0.00 C ATOM 208 O GLU A 17 7.411 -2.541 -5.468 1.00 0.00 O ATOM 209 CB GLU A 17 5.713 0.406 -5.023 1.00 0.00 C ATOM 210 CG GLU A 17 5.295 1.505 -5.985 1.00 0.00 C ATOM 211 CD GLU A 17 6.359 1.806 -7.024 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.552 1.575 -6.734 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.999 2.273 -8.124 1.00 0.00 O ATOM 0 H GLU A 17 3.544 -0.761 -5.117 1.00 0.00 H new ATOM 0 HA GLU A 17 5.849 -0.985 -6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.112 0.480 -4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.751 0.566 -4.731 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.374 1.211 -6.488 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.075 2.412 -5.422 1.00 0.00 H new ATOM 220 N CYS A 18 6.274 -2.126 -3.571 1.00 0.00 N ATOM 221 CA CYS A 18 7.094 -3.014 -2.755 1.00 0.00 C ATOM 222 C CYS A 18 6.367 -4.328 -2.483 1.00 0.00 C ATOM 223 O CYS A 18 6.973 -5.398 -2.489 1.00 0.00 O ATOM 224 CB CYS A 18 7.457 -2.336 -1.433 1.00 0.00 C ATOM 225 SG CYS A 18 6.023 -1.703 -0.503 1.00 0.00 S ATOM 0 H CYS A 18 5.527 -1.655 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 18 8.009 -3.232 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.996 -3.048 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.138 -1.510 -1.636 1.00 0.00 H new ATOM 0 HG CYS A 18 5.185 -1.144 -1.325 1.00 0.00 H new ATOM 230 N GLY A 19 5.062 -4.237 -2.244 1.00 0.00 N ATOM 231 CA GLY A 19 4.273 -5.425 -1.972 1.00 0.00 C ATOM 232 C GLY A 19 3.813 -5.498 -0.530 1.00 0.00 C ATOM 233 O GLY A 19 3.867 -6.558 0.094 1.00 0.00 O ATOM 0 H GLY A 19 4.537 -3.362 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.403 -5.438 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.863 -6.311 -2.207 1.00 0.00 H new ATOM 237 N LYS A 20 3.359 -4.369 0.002 1.00 0.00 N ATOM 238 CA LYS A 20 2.887 -4.307 1.381 1.00 0.00 C ATOM 239 C LYS A 20 1.364 -4.356 1.437 1.00 0.00 C ATOM 240 O LYS A 20 0.699 -4.471 0.408 1.00 0.00 O ATOM 241 CB LYS A 20 3.393 -3.032 2.059 1.00 0.00 C ATOM 242 CG LYS A 20 4.806 -3.151 2.602 1.00 0.00 C ATOM 243 CD LYS A 20 5.117 -2.043 3.594 1.00 0.00 C ATOM 244 CE LYS A 20 4.725 -2.436 5.010 1.00 0.00 C ATOM 245 NZ LYS A 20 3.261 -2.676 5.134 1.00 0.00 N ATOM 0 H LYS A 20 3.308 -3.483 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 20 3.281 -5.173 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.356 -2.211 1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.719 -2.773 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.930 -4.120 3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.518 -3.113 1.778 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.182 -1.812 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.585 -1.136 3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.266 -3.337 5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.024 -1.648 5.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.981 -2.606 6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.744 -1.964 4.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.033 -3.626 4.777 1.00 0.00 H new ATOM 259 N SER A 21 0.817 -4.266 2.645 1.00 0.00 N ATOM 260 CA SER A 21 -0.628 -4.302 2.835 1.00 0.00 C ATOM 261 C SER A 21 -1.089 -3.145 3.717 1.00 0.00 C ATOM 262 O SER A 21 -0.284 -2.508 4.397 1.00 0.00 O ATOM 263 CB SER A 21 -1.048 -5.633 3.461 1.00 0.00 C ATOM 264 OG SER A 21 -0.354 -5.868 4.674 1.00 0.00 O ATOM 0 H SER A 21 1.353 -4.168 3.507 1.00 0.00 H new ATOM 0 HA SER A 21 -1.101 -4.202 1.858 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.122 -5.628 3.648 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.850 -6.446 2.762 1.00 0.00 H new ATOM 0 HG SER A 21 -0.642 -6.724 5.055 1.00 0.00 H new ATOM 270 N PHE A 22 -2.390 -2.877 3.698 1.00 0.00 N ATOM 271 CA PHE A 22 -2.960 -1.797 4.494 1.00 0.00 C ATOM 272 C PHE A 22 -4.456 -2.009 4.709 1.00 0.00 C ATOM 273 O PHE A 22 -5.173 -2.416 3.795 1.00 0.00 O ATOM 274 CB PHE A 22 -2.718 -0.449 3.811 1.00 0.00 C ATOM 275 CG PHE A 22 -1.265 -0.139 3.594 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.578 -0.691 2.524 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.586 0.703 4.459 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.760 -0.408 2.323 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.752 0.990 4.263 1.00 0.00 C ATOM 280 CZ PHE A 22 1.426 0.434 3.193 1.00 0.00 C ATOM 0 H PHE A 22 -3.070 -3.393 3.140 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.468 -1.798 5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.230 -0.441 2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.163 0.341 4.416 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.094 -1.349 1.840 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.108 1.141 5.297 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.285 -0.845 1.486 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.270 1.648 4.945 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.471 0.657 3.037 1.00 0.00 H new ATOM 290 N ARG A 23 -4.919 -1.732 5.923 1.00 0.00 N ATOM 291 CA ARG A 23 -6.328 -1.894 6.260 1.00 0.00 C ATOM 292 C ARG A 23 -7.167 -0.784 5.635 1.00 0.00 C ATOM 293 O ARG A 23 -8.196 -1.045 5.011 1.00 0.00 O ATOM 294 CB ARG A 23 -6.515 -1.898 7.778 1.00 0.00 C ATOM 295 CG ARG A 23 -5.797 -3.040 8.478 1.00 0.00 C ATOM 296 CD ARG A 23 -5.590 -2.747 9.955 1.00 0.00 C ATOM 297 NE ARG A 23 -4.532 -3.570 10.534 1.00 0.00 N ATOM 298 CZ ARG A 23 -3.868 -3.245 11.637 1.00 0.00 C ATOM 299 NH1 ARG A 23 -4.151 -2.119 12.278 1.00 0.00 N ATOM 300 NH2 ARG A 23 -2.918 -4.046 12.102 1.00 0.00 N ATOM 0 H ARG A 23 -4.338 -1.394 6.690 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.664 -2.850 5.858 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.155 -0.952 8.182 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.580 -1.957 8.004 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.375 -3.957 8.366 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.832 -3.211 8.001 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.341 -1.694 10.084 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.521 -2.923 10.493 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.290 -4.443 10.065 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.880 -1.500 11.924 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.639 -1.872 13.125 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.697 -4.913 11.612 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.409 -3.795 12.949 1.00 0.00 H new ATOM 314 N TRP A 24 -6.722 0.455 5.809 1.00 0.00 N ATOM 315 CA TRP A 24 -7.433 1.606 5.263 1.00 0.00 C ATOM 316 C TRP A 24 -6.706 2.167 4.046 1.00 0.00 C ATOM 317 O TRP A 24 -5.526 1.889 3.832 1.00 0.00 O ATOM 318 CB TRP A 24 -7.581 2.693 6.329 1.00 0.00 C ATOM 319 CG TRP A 24 -8.803 2.526 7.181 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.854 2.507 8.546 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.149 2.351 6.725 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.151 2.332 8.965 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.964 2.235 7.867 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.744 2.285 5.462 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.342 2.054 7.782 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.112 2.105 5.380 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.899 1.992 6.534 1.00 0.00 C ATOM 0 H TRP A 24 -5.873 0.689 6.323 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.424 1.275 4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.698 2.688 6.968 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.617 3.667 5.842 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.001 2.614 9.199 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.458 2.282 9.936 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.146 2.373 4.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.950 1.966 8.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.583 2.050 4.409 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.966 1.853 6.436 1.00 0.00 H new ATOM 338 N ALA A 25 -7.417 2.960 3.250 1.00 0.00 N ATOM 339 CA ALA A 25 -6.839 3.561 2.055 1.00 0.00 C ATOM 340 C ALA A 25 -5.771 4.587 2.420 1.00 0.00 C ATOM 341 O ALA A 25 -4.612 4.457 2.027 1.00 0.00 O ATOM 342 CB ALA A 25 -7.926 4.207 1.210 1.00 0.00 C ATOM 0 H ALA A 25 -8.395 3.201 3.412 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.364 2.770 1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.479 4.652 0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.652 3.451 0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.426 4.982 1.791 1.00 0.00 H new ATOM 348 N SER A 26 -6.169 5.608 3.173 1.00 0.00 N ATOM 349 CA SER A 26 -5.247 6.658 3.586 1.00 0.00 C ATOM 350 C SER A 26 -3.926 6.064 4.067 1.00 0.00 C ATOM 351 O SER A 26 -2.850 6.534 3.696 1.00 0.00 O ATOM 352 CB SER A 26 -5.871 7.507 4.696 1.00 0.00 C ATOM 353 OG SER A 26 -6.282 6.699 5.786 1.00 0.00 O ATOM 0 H SER A 26 -7.124 5.730 3.509 1.00 0.00 H new ATOM 0 HA SER A 26 -5.047 7.292 2.722 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.150 8.248 5.040 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.727 8.054 4.302 1.00 0.00 H new ATOM 0 HG SER A 26 -6.676 7.265 6.483 1.00 0.00 H new ATOM 359 N CYS A 27 -4.018 5.029 4.895 1.00 0.00 N ATOM 360 CA CYS A 27 -2.831 4.370 5.428 1.00 0.00 C ATOM 361 C CYS A 27 -1.864 4.000 4.307 1.00 0.00 C ATOM 362 O CYS A 27 -0.648 4.120 4.457 1.00 0.00 O ATOM 363 CB CYS A 27 -3.226 3.117 6.211 1.00 0.00 C ATOM 364 SG CYS A 27 -3.537 3.412 7.967 1.00 0.00 S ATOM 0 H CYS A 27 -4.901 4.629 5.211 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.330 5.067 6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.121 2.688 5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.433 2.375 6.113 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.866 2.294 8.543 1.00 0.00 H new ATOM 370 N LEU A 28 -2.413 3.549 3.185 1.00 0.00 N ATOM 371 CA LEU A 28 -1.600 3.159 2.038 1.00 0.00 C ATOM 372 C LEU A 28 -1.163 4.383 1.240 1.00 0.00 C ATOM 373 O LEU A 28 0.010 4.524 0.891 1.00 0.00 O ATOM 374 CB LEU A 28 -2.380 2.200 1.137 1.00 0.00 C ATOM 375 CG LEU A 28 -1.871 2.065 -0.299 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.459 1.500 -0.314 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.808 1.187 -1.116 1.00 0.00 C ATOM 0 H LEU A 28 -3.418 3.444 3.045 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.709 2.653 2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.372 1.212 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.419 2.528 1.104 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.848 3.057 -0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.114 1.411 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.206 2.167 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.456 0.517 0.156 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.431 1.102 -2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.863 0.196 -0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.802 1.634 -1.133 1.00 0.00 H new ATOM 389 N LEU A 29 -2.112 5.267 0.955 1.00 0.00 N ATOM 390 CA LEU A 29 -1.825 6.482 0.199 1.00 0.00 C ATOM 391 C LEU A 29 -0.641 7.231 0.802 1.00 0.00 C ATOM 392 O LEU A 29 0.155 7.835 0.084 1.00 0.00 O ATOM 393 CB LEU A 29 -3.056 7.390 0.169 1.00 0.00 C ATOM 394 CG LEU A 29 -2.795 8.862 -0.150 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.446 9.037 -1.619 1.00 0.00 C ATOM 396 CD2 LEU A 29 -4.006 9.710 0.216 1.00 0.00 C ATOM 0 H LEU A 29 -3.087 5.166 1.236 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.568 6.194 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.755 6.997 -0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.550 7.331 1.139 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.946 9.197 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.264 10.091 -1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.550 8.461 -1.851 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.274 8.684 -2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.802 10.755 -0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.872 9.373 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.211 9.610 1.282 1.00 0.00 H new ATOM 408 N LYS A 30 -0.530 7.184 2.125 1.00 0.00 N ATOM 409 CA LYS A 30 0.559 7.855 2.826 1.00 0.00 C ATOM 410 C LYS A 30 1.890 7.161 2.554 1.00 0.00 C ATOM 411 O LYS A 30 2.909 7.816 2.334 1.00 0.00 O ATOM 412 CB LYS A 30 0.284 7.882 4.331 1.00 0.00 C ATOM 413 CG LYS A 30 1.177 8.845 5.095 1.00 0.00 C ATOM 414 CD LYS A 30 0.650 9.101 6.496 1.00 0.00 C ATOM 415 CE LYS A 30 1.193 8.087 7.491 1.00 0.00 C ATOM 416 NZ LYS A 30 0.605 8.270 8.847 1.00 0.00 N ATOM 0 H LYS A 30 -1.181 6.688 2.734 1.00 0.00 H new ATOM 0 HA LYS A 30 0.620 8.878 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.758 8.156 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.417 6.878 4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.186 8.438 5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.245 9.788 4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.928 10.107 6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.439 9.058 6.489 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.979 7.079 7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.277 8.181 7.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.001 7.560 9.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.831 9.223 9.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.427 8.155 8.796 1.00 0.00 H new ATOM 430 N HIS A 31 1.874 5.832 2.569 1.00 0.00 N ATOM 431 CA HIS A 31 3.079 5.050 2.321 1.00 0.00 C ATOM 432 C HIS A 31 3.574 5.251 0.892 1.00 0.00 C ATOM 433 O HIS A 31 4.773 5.175 0.624 1.00 0.00 O ATOM 434 CB HIS A 31 2.812 3.566 2.576 1.00 0.00 C ATOM 435 CG HIS A 31 3.717 2.653 1.808 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.044 2.462 2.132 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.479 1.875 0.727 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.583 1.607 1.281 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.654 1.235 0.419 1.00 0.00 N ATOM 0 H HIS A 31 1.039 5.274 2.750 1.00 0.00 H new ATOM 0 HA HIS A 31 3.853 5.396 3.007 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.924 3.363 3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.778 3.342 2.316 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.533 2.910 2.907 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.539 1.776 0.204 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.609 1.270 1.289 1.00 0.00 H new ATOM 447 N GLN A 32 2.642 5.506 -0.021 1.00 0.00 N ATOM 448 CA GLN A 32 2.984 5.717 -1.423 1.00 0.00 C ATOM 449 C GLN A 32 4.005 6.840 -1.571 1.00 0.00 C ATOM 450 O GLN A 32 4.618 6.999 -2.627 1.00 0.00 O ATOM 451 CB GLN A 32 1.728 6.043 -2.233 1.00 0.00 C ATOM 452 CG GLN A 32 0.898 4.819 -2.586 1.00 0.00 C ATOM 453 CD GLN A 32 -0.127 5.102 -3.667 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.216 5.546 -4.763 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.394 4.845 -3.364 1.00 0.00 N ATOM 0 H GLN A 32 1.645 5.571 0.185 1.00 0.00 H new ATOM 0 HA GLN A 32 3.425 4.797 -1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.110 6.739 -1.666 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.020 6.551 -3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.560 4.019 -2.918 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.388 4.460 -1.692 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.634 4.477 -2.443 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.128 5.015 -4.052 1.00 0.00 H new ATOM 464 N ARG A 33 4.183 7.616 -0.507 1.00 0.00 N ATOM 465 CA ARG A 33 5.128 8.726 -0.520 1.00 0.00 C ATOM 466 C ARG A 33 6.555 8.222 -0.714 1.00 0.00 C ATOM 467 O ARG A 33 7.401 8.919 -1.275 1.00 0.00 O ATOM 468 CB ARG A 33 5.030 9.523 0.782 1.00 0.00 C ATOM 469 CG ARG A 33 3.918 10.559 0.779 1.00 0.00 C ATOM 470 CD ARG A 33 4.074 11.547 1.925 1.00 0.00 C ATOM 471 NE ARG A 33 5.167 12.487 1.692 1.00 0.00 N ATOM 472 CZ ARG A 33 5.582 13.369 2.595 1.00 0.00 C ATOM 473 NH1 ARG A 33 4.998 13.430 3.784 1.00 0.00 N ATOM 474 NH2 ARG A 33 6.583 14.192 2.309 1.00 0.00 N ATOM 0 H ARG A 33 3.685 7.496 0.375 1.00 0.00 H new ATOM 0 HA ARG A 33 4.874 9.377 -1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.869 8.832 1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.981 10.023 0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.922 11.096 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.953 10.059 0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.143 12.099 2.057 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.256 11.002 2.851 1.00 0.00 H new ATOM 0 HE ARG A 33 5.637 12.465 0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.228 12.799 4.007 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.318 14.108 4.475 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.034 14.148 1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.901 14.869 3.003 1.00 0.00 H new ATOM 488 N VAL A 34 6.817 7.005 -0.245 1.00 0.00 N ATOM 489 CA VAL A 34 8.141 6.407 -0.367 1.00 0.00 C ATOM 490 C VAL A 34 8.448 6.042 -1.815 1.00 0.00 C ATOM 491 O VAL A 34 9.606 6.034 -2.232 1.00 0.00 O ATOM 492 CB VAL A 34 8.269 5.146 0.507 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.045 5.486 1.973 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.293 4.075 0.044 1.00 0.00 C ATOM 0 H VAL A 34 6.129 6.415 0.223 1.00 0.00 H new ATOM 0 HA VAL A 34 8.858 7.153 -0.024 1.00 0.00 H new ATOM 0 HB VAL A 34 9.280 4.753 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.139 4.582 2.575 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.788 6.216 2.295 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.047 5.904 2.101 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.398 3.191 0.673 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.274 4.455 0.118 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.507 3.811 -0.992 1.00 0.00 H new ATOM 504 N HIS A 35 7.402 5.741 -2.578 1.00 0.00 N ATOM 505 CA HIS A 35 7.559 5.375 -3.982 1.00 0.00 C ATOM 506 C HIS A 35 7.420 6.600 -4.881 1.00 0.00 C ATOM 507 O HIS A 35 7.098 6.481 -6.063 1.00 0.00 O ATOM 508 CB HIS A 35 6.525 4.320 -4.375 1.00 0.00 C ATOM 509 CG HIS A 35 6.568 3.091 -3.519 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.686 2.292 -3.405 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.623 2.528 -2.731 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.426 1.289 -2.586 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.180 1.409 -2.163 1.00 0.00 N ATOM 0 H HIS A 35 6.437 5.743 -2.248 1.00 0.00 H new ATOM 0 HA HIS A 35 8.558 4.960 -4.114 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.529 4.759 -4.316 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.686 4.035 -5.415 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.618 2.891 -2.577 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.115 0.504 -2.309 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.709 0.774 -1.519 1.00 0.00 H new