USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 26 SER OG : rot 180:sc= -0.0329 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.34 X(o=-0.37,f=-0.15) USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= 0.147 USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= -1.18 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.48 K(o=-5.4,f=-6.5) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.92 K(o=-5.4,f=-8.3) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.591 USER MOD Single : A 16 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.172 (180deg=-0.585) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.62 K(o=-1.6,f=-2.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.42 K(o=-1.4,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.641 -8.210 -7.872 1.00 0.00 N ATOM 125 CA PRO A 12 8.331 -7.613 -9.175 1.00 0.00 C ATOM 126 C PRO A 12 7.599 -6.282 -9.043 1.00 0.00 C ATOM 127 O PRO A 12 7.904 -5.322 -9.751 1.00 0.00 O ATOM 128 CB PRO A 12 7.429 -8.657 -9.838 1.00 0.00 C ATOM 129 CG PRO A 12 6.809 -9.397 -8.703 1.00 0.00 C ATOM 130 CD PRO A 12 7.841 -9.418 -7.609 1.00 0.00 C ATOM 0 HA PRO A 12 9.232 -7.386 -9.744 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.672 -8.185 -10.464 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.003 -9.325 -10.480 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.896 -8.905 -8.369 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.535 -10.409 -9.000 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.381 -9.388 -6.621 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.451 -10.321 -7.649 1.00 0.00 H new ATOM 138 N TYR A 13 6.633 -6.231 -8.132 1.00 0.00 N ATOM 139 CA TYR A 13 5.856 -5.018 -7.909 1.00 0.00 C ATOM 140 C TYR A 13 6.381 -4.249 -6.701 1.00 0.00 C ATOM 141 O TYR A 13 6.391 -4.762 -5.581 1.00 0.00 O ATOM 142 CB TYR A 13 4.380 -5.363 -7.707 1.00 0.00 C ATOM 143 CG TYR A 13 3.795 -6.199 -8.822 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.591 -5.661 -10.087 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.446 -7.527 -8.611 1.00 0.00 C ATOM 146 CE1 TYR A 13 3.056 -6.421 -11.109 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.911 -8.295 -9.627 1.00 0.00 C ATOM 148 CZ TYR A 13 2.718 -7.738 -10.874 1.00 0.00 C ATOM 149 OH TYR A 13 2.186 -8.499 -11.890 1.00 0.00 O ATOM 0 H TYR A 13 6.370 -7.016 -7.536 1.00 0.00 H new ATOM 0 HA TYR A 13 5.957 -4.385 -8.791 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.267 -5.899 -6.765 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.808 -4.439 -7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.855 -4.631 -10.274 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.596 -7.967 -7.636 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.903 -5.987 -12.086 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.645 -9.326 -9.446 1.00 0.00 H new ATOM 0 HH TYR A 13 2.004 -9.404 -11.560 1.00 0.00 H new ATOM 159 N ILE A 14 6.817 -3.016 -6.936 1.00 0.00 N ATOM 160 CA ILE A 14 7.342 -2.175 -5.867 1.00 0.00 C ATOM 161 C ILE A 14 6.964 -0.713 -6.082 1.00 0.00 C ATOM 162 O ILE A 14 7.284 -0.123 -7.114 1.00 0.00 O ATOM 163 CB ILE A 14 8.874 -2.287 -5.764 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.282 -3.729 -5.452 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.404 -1.339 -4.698 1.00 0.00 C ATOM 166 CD1 ILE A 14 8.934 -4.165 -4.046 1.00 0.00 C ATOM 0 H ILE A 14 6.817 -2.577 -7.857 1.00 0.00 H new ATOM 0 HA ILE A 14 6.896 -2.531 -4.938 1.00 0.00 H new ATOM 0 HB ILE A 14 9.309 -2.005 -6.723 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.795 -4.397 -6.162 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.357 -3.834 -5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.489 -1.430 -4.637 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.140 -0.314 -4.959 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.964 -1.593 -3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.252 -5.197 -3.896 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.442 -3.520 -3.329 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.856 -4.093 -3.899 1.00 0.00 H new ATOM 178 N CYS A 15 6.281 -0.134 -5.099 1.00 0.00 N ATOM 179 CA CYS A 15 5.860 1.259 -5.178 1.00 0.00 C ATOM 180 C CYS A 15 7.013 2.197 -4.832 1.00 0.00 C ATOM 181 O CYS A 15 7.364 2.361 -3.664 1.00 0.00 O ATOM 182 CB CYS A 15 4.682 1.512 -4.236 1.00 0.00 C ATOM 183 SG CYS A 15 3.735 3.021 -4.617 1.00 0.00 S ATOM 0 H CYS A 15 6.008 -0.609 -4.239 1.00 0.00 H new ATOM 0 HA CYS A 15 5.547 1.460 -6.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.010 0.655 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.056 1.579 -3.214 1.00 0.00 H new ATOM 0 HG CYS A 15 2.527 2.904 -4.151 1.00 0.00 H new ATOM 188 N ASN A 16 7.598 2.810 -5.856 1.00 0.00 N ATOM 189 CA ASN A 16 8.712 3.731 -5.660 1.00 0.00 C ATOM 190 C ASN A 16 8.257 4.985 -4.921 1.00 0.00 C ATOM 191 O ASN A 16 9.045 5.631 -4.231 1.00 0.00 O ATOM 192 CB ASN A 16 9.327 4.113 -7.008 1.00 0.00 C ATOM 193 CG ASN A 16 9.664 2.901 -7.855 1.00 0.00 C ATOM 194 OD1 ASN A 16 10.000 1.839 -7.332 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.576 3.056 -9.171 1.00 0.00 N ATOM 0 H ASN A 16 7.319 2.686 -6.829 1.00 0.00 H new ATOM 0 HA ASN A 16 9.466 3.228 -5.054 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.632 4.752 -7.553 1.00 0.00 H new ATOM 0 HB3 ASN A 16 10.231 4.697 -6.839 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.791 2.276 -9.792 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.293 3.955 -9.561 1.00 0.00 H new ATOM 202 N GLU A 17 6.980 5.324 -5.072 1.00 0.00 N ATOM 203 CA GLU A 17 6.421 6.502 -4.419 1.00 0.00 C ATOM 204 C GLU A 17 6.643 6.444 -2.910 1.00 0.00 C ATOM 205 O GLU A 17 7.117 7.405 -2.304 1.00 0.00 O ATOM 206 CB GLU A 17 4.926 6.618 -4.721 1.00 0.00 C ATOM 207 CG GLU A 17 4.625 7.085 -6.136 1.00 0.00 C ATOM 208 CD GLU A 17 5.465 6.370 -7.177 1.00 0.00 C ATOM 209 OE1 GLU A 17 5.482 5.122 -7.169 1.00 0.00 O ATOM 210 OE2 GLU A 17 6.104 7.059 -7.998 1.00 0.00 O ATOM 0 H GLU A 17 6.314 4.800 -5.640 1.00 0.00 H new ATOM 0 HA GLU A 17 6.933 7.381 -4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.455 5.648 -4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.474 7.314 -4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.569 6.922 -6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.802 8.158 -6.206 1.00 0.00 H new ATOM 217 N CYS A 18 6.297 5.310 -2.310 1.00 0.00 N ATOM 218 CA CYS A 18 6.457 5.125 -0.873 1.00 0.00 C ATOM 219 C CYS A 18 7.574 4.131 -0.573 1.00 0.00 C ATOM 220 O CYS A 18 8.440 4.387 0.263 1.00 0.00 O ATOM 221 CB CYS A 18 5.146 4.639 -0.251 1.00 0.00 C ATOM 222 SG CYS A 18 4.426 3.185 -1.079 1.00 0.00 S ATOM 0 H CYS A 18 5.904 4.505 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 18 6.724 6.087 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.321 4.397 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.421 5.453 -0.274 1.00 0.00 H new ATOM 0 HG CYS A 18 4.335 3.413 -2.356 1.00 0.00 H new ATOM 227 N GLY A 19 7.548 2.994 -1.262 1.00 0.00 N ATOM 228 CA GLY A 19 8.564 1.978 -1.056 1.00 0.00 C ATOM 229 C GLY A 19 7.990 0.689 -0.503 1.00 0.00 C ATOM 230 O GLY A 19 8.639 -0.002 0.284 1.00 0.00 O ATOM 0 H GLY A 19 6.842 2.758 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.065 1.773 -2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.321 2.359 -0.370 1.00 0.00 H new ATOM 234 N LYS A 20 6.770 0.362 -0.914 1.00 0.00 N ATOM 235 CA LYS A 20 6.107 -0.853 -0.456 1.00 0.00 C ATOM 236 C LYS A 20 6.109 -1.919 -1.547 1.00 0.00 C ATOM 237 O LYS A 20 5.999 -1.607 -2.733 1.00 0.00 O ATOM 238 CB LYS A 20 4.670 -0.545 -0.031 1.00 0.00 C ATOM 239 CG LYS A 20 4.534 -0.179 1.437 1.00 0.00 C ATOM 240 CD LYS A 20 4.881 1.280 1.682 1.00 0.00 C ATOM 241 CE LYS A 20 4.909 1.604 3.168 1.00 0.00 C ATOM 242 NZ LYS A 20 5.859 0.728 3.908 1.00 0.00 N ATOM 0 H LYS A 20 6.219 0.922 -1.565 1.00 0.00 H new ATOM 0 HA LYS A 20 6.659 -1.236 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.289 0.276 -0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.045 -1.413 -0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.514 -0.372 1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.188 -0.815 2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.853 1.503 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.151 1.918 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.193 2.647 3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.908 1.488 3.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.096 1.166 4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.419 -0.200 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.726 0.605 3.348 1.00 0.00 H new ATOM 256 N SER A 21 6.232 -3.178 -1.139 1.00 0.00 N ATOM 257 CA SER A 21 6.250 -4.289 -2.083 1.00 0.00 C ATOM 258 C SER A 21 4.919 -5.034 -2.070 1.00 0.00 C ATOM 259 O SER A 21 4.146 -4.932 -1.117 1.00 0.00 O ATOM 260 CB SER A 21 7.390 -5.253 -1.747 1.00 0.00 C ATOM 261 OG SER A 21 7.150 -5.919 -0.519 1.00 0.00 O ATOM 0 H SER A 21 6.321 -3.454 -0.161 1.00 0.00 H new ATOM 0 HA SER A 21 6.410 -3.883 -3.082 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.498 -5.986 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.330 -4.704 -1.689 1.00 0.00 H new ATOM 0 HG SER A 21 7.892 -6.530 -0.328 1.00 0.00 H new ATOM 267 N PHE A 22 4.658 -5.784 -3.135 1.00 0.00 N ATOM 268 CA PHE A 22 3.420 -6.547 -3.249 1.00 0.00 C ATOM 269 C PHE A 22 3.629 -7.802 -4.090 1.00 0.00 C ATOM 270 O PHE A 22 4.449 -7.816 -5.009 1.00 0.00 O ATOM 271 CB PHE A 22 2.319 -5.683 -3.866 1.00 0.00 C ATOM 272 CG PHE A 22 2.223 -4.311 -3.262 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.438 -4.086 -2.143 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.919 -3.247 -3.813 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.348 -2.824 -1.586 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.833 -1.983 -3.260 1.00 0.00 C ATOM 277 CZ PHE A 22 2.047 -1.772 -2.144 1.00 0.00 C ATOM 0 H PHE A 22 5.287 -5.880 -3.932 1.00 0.00 H new ATOM 0 HA PHE A 22 3.116 -6.850 -2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.500 -5.588 -4.937 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.362 -6.191 -3.749 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.890 -4.905 -1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.536 -3.407 -4.685 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.731 -2.661 -0.715 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.379 -1.162 -3.700 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.979 -0.786 -1.709 1.00 0.00 H new ATOM 287 N ILE A 23 2.883 -8.853 -3.770 1.00 0.00 N ATOM 288 CA ILE A 23 2.986 -10.113 -4.496 1.00 0.00 C ATOM 289 C ILE A 23 1.980 -10.171 -5.641 1.00 0.00 C ATOM 290 O ILE A 23 2.278 -10.694 -6.715 1.00 0.00 O ATOM 291 CB ILE A 23 2.759 -11.319 -3.566 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.740 -11.278 -2.393 1.00 0.00 C ATOM 293 CG2 ILE A 23 2.905 -12.620 -4.341 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.353 -12.191 -1.250 1.00 0.00 C ATOM 0 H ILE A 23 2.200 -8.857 -3.012 1.00 0.00 H new ATOM 0 HA ILE A 23 3.997 -10.163 -4.901 1.00 0.00 H new ATOM 0 HB ILE A 23 1.745 -11.267 -3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.732 -11.556 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.809 -10.255 -2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.742 -13.463 -3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.170 -12.649 -5.145 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.908 -12.681 -4.763 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.093 -12.111 -0.454 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.375 -11.900 -0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.312 -13.221 -1.605 1.00 0.00 H new ATOM 306 N GLN A 24 0.790 -9.630 -5.404 1.00 0.00 N ATOM 307 CA GLN A 24 -0.260 -9.619 -6.416 1.00 0.00 C ATOM 308 C GLN A 24 -0.262 -8.302 -7.184 1.00 0.00 C ATOM 309 O GLN A 24 0.004 -7.241 -6.619 1.00 0.00 O ATOM 310 CB GLN A 24 -1.626 -9.848 -5.767 1.00 0.00 C ATOM 311 CG GLN A 24 -1.963 -11.315 -5.560 1.00 0.00 C ATOM 312 CD GLN A 24 -0.805 -12.105 -4.983 1.00 0.00 C ATOM 313 OE1 GLN A 24 -0.144 -12.866 -5.690 1.00 0.00 O ATOM 314 NE2 GLN A 24 -0.552 -11.928 -3.692 1.00 0.00 N ATOM 0 H GLN A 24 0.528 -9.193 -4.520 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.060 -10.428 -7.119 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.651 -9.339 -4.804 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.396 -9.391 -6.389 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.821 -11.396 -4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.258 -11.754 -6.513 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.125 -11.287 -3.143 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.216 -12.433 -3.249 1.00 0.00 H new ATOM 323 N LYS A 25 -0.564 -8.376 -8.476 1.00 0.00 N ATOM 324 CA LYS A 25 -0.602 -7.190 -9.323 1.00 0.00 C ATOM 325 C LYS A 25 -1.710 -6.240 -8.879 1.00 0.00 C ATOM 326 O LYS A 25 -1.506 -5.029 -8.794 1.00 0.00 O ATOM 327 CB LYS A 25 -0.813 -7.589 -10.785 1.00 0.00 C ATOM 328 CG LYS A 25 -2.085 -8.383 -11.021 1.00 0.00 C ATOM 329 CD LYS A 25 -2.297 -8.671 -12.498 1.00 0.00 C ATOM 330 CE LYS A 25 -1.575 -9.938 -12.929 1.00 0.00 C ATOM 331 NZ LYS A 25 -2.358 -11.162 -12.601 1.00 0.00 N ATOM 0 H LYS A 25 -0.786 -9.246 -8.960 1.00 0.00 H new ATOM 0 HA LYS A 25 0.354 -6.675 -9.228 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.838 -6.688 -11.399 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.041 -8.179 -11.119 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.036 -9.322 -10.470 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.939 -7.828 -10.631 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.363 -8.772 -12.700 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.939 -7.828 -13.089 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.389 -9.903 -14.002 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.603 -9.987 -12.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.832 -12.004 -12.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.514 -11.210 -11.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.276 -11.128 -13.089 1.00 0.00 H new ATOM 345 N SER A 26 -2.883 -6.798 -8.595 1.00 0.00 N ATOM 346 CA SER A 26 -4.024 -6.000 -8.162 1.00 0.00 C ATOM 347 C SER A 26 -3.711 -5.265 -6.863 1.00 0.00 C ATOM 348 O SER A 26 -3.995 -4.074 -6.725 1.00 0.00 O ATOM 349 CB SER A 26 -5.254 -6.890 -7.974 1.00 0.00 C ATOM 350 OG SER A 26 -5.023 -7.876 -6.983 1.00 0.00 O ATOM 0 H SER A 26 -3.068 -7.799 -8.657 1.00 0.00 H new ATOM 0 HA SER A 26 -4.234 -5.261 -8.936 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.110 -6.278 -7.690 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.506 -7.372 -8.919 1.00 0.00 H new ATOM 0 HG SER A 26 -5.824 -8.431 -6.880 1.00 0.00 H new ATOM 356 N HIS A 27 -3.123 -5.983 -5.911 1.00 0.00 N ATOM 357 CA HIS A 27 -2.770 -5.400 -4.621 1.00 0.00 C ATOM 358 C HIS A 27 -2.034 -4.076 -4.807 1.00 0.00 C ATOM 359 O HIS A 27 -2.362 -3.076 -4.166 1.00 0.00 O ATOM 360 CB HIS A 27 -1.903 -6.371 -3.819 1.00 0.00 C ATOM 361 CG HIS A 27 -2.690 -7.426 -3.105 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.427 -7.811 -1.807 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.738 -8.178 -3.514 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.280 -8.755 -1.449 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.086 -8.995 -2.467 1.00 0.00 N ATOM 0 H HIS A 27 -2.881 -6.969 -6.008 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.692 -5.209 -4.071 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.193 -6.852 -4.492 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.320 -5.808 -3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.212 -8.142 -4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.312 -9.246 -0.488 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.844 -9.677 -2.474 1.00 0.00 H new ATOM 373 N LEU A 28 -1.037 -4.077 -5.685 1.00 0.00 N ATOM 374 CA LEU A 28 -0.254 -2.876 -5.954 1.00 0.00 C ATOM 375 C LEU A 28 -1.122 -1.789 -6.580 1.00 0.00 C ATOM 376 O LEU A 28 -1.312 -0.722 -5.998 1.00 0.00 O ATOM 377 CB LEU A 28 0.918 -3.205 -6.881 1.00 0.00 C ATOM 378 CG LEU A 28 1.580 -2.014 -7.574 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.408 -1.212 -6.582 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.445 -2.486 -8.734 1.00 0.00 C ATOM 0 H LEU A 28 -0.752 -4.896 -6.223 1.00 0.00 H new ATOM 0 HA LEU A 28 0.134 -2.505 -5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.677 -3.731 -6.302 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.566 -3.896 -7.647 1.00 0.00 H new ATOM 0 HG LEU A 28 0.797 -1.367 -7.970 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.872 -0.368 -7.093 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.763 -0.843 -5.784 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.183 -1.849 -6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.909 -1.625 -9.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.221 -3.154 -8.361 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.826 -3.017 -9.457 1.00 0.00 H new ATOM 392 N ASN A 29 -1.648 -2.069 -7.768 1.00 0.00 N ATOM 393 CA ASN A 29 -2.497 -1.115 -8.472 1.00 0.00 C ATOM 394 C ASN A 29 -3.531 -0.508 -7.528 1.00 0.00 C ATOM 395 O ASN A 29 -3.878 0.667 -7.644 1.00 0.00 O ATOM 396 CB ASN A 29 -3.200 -1.797 -9.647 1.00 0.00 C ATOM 397 CG ASN A 29 -3.979 -0.817 -10.502 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.517 0.171 -10.001 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.044 -1.086 -11.801 1.00 0.00 N ATOM 0 H ASN A 29 -1.501 -2.949 -8.263 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.864 -0.314 -8.852 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.459 -2.305 -10.265 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.877 -2.562 -9.267 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.555 -0.462 -12.426 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.583 -1.916 -12.174 1.00 0.00 H new ATOM 406 N ARG A 30 -4.020 -1.318 -6.595 1.00 0.00 N ATOM 407 CA ARG A 30 -5.015 -0.862 -5.632 1.00 0.00 C ATOM 408 C ARG A 30 -4.377 0.035 -4.575 1.00 0.00 C ATOM 409 O ARG A 30 -4.862 1.135 -4.304 1.00 0.00 O ATOM 410 CB ARG A 30 -5.691 -2.058 -4.960 1.00 0.00 C ATOM 411 CG ARG A 30 -7.127 -1.789 -4.539 1.00 0.00 C ATOM 412 CD ARG A 30 -7.199 -1.238 -3.124 1.00 0.00 C ATOM 413 NE ARG A 30 -8.570 -0.932 -2.725 1.00 0.00 N ATOM 414 CZ ARG A 30 -8.956 -0.802 -1.460 1.00 0.00 C ATOM 415 NH1 ARG A 30 -8.078 -0.950 -0.477 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.222 -0.522 -1.177 1.00 0.00 N ATOM 0 H ARG A 30 -3.743 -2.294 -6.485 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.766 -0.284 -6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.675 -2.906 -5.645 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.112 -2.346 -4.083 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.583 -1.080 -5.230 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.704 -2.711 -4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.773 -1.963 -2.431 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.591 -0.336 -3.055 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.270 -0.811 -3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.104 -1.164 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.377 -0.850 0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.900 -0.406 -1.931 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.517 -0.422 -0.206 1.00 0.00 H new ATOM 430 N HIS A 31 -3.288 -0.441 -3.981 1.00 0.00 N ATOM 431 CA HIS A 31 -2.583 0.318 -2.954 1.00 0.00 C ATOM 432 C HIS A 31 -2.342 1.754 -3.409 1.00 0.00 C ATOM 433 O HIS A 31 -2.553 2.700 -2.649 1.00 0.00 O ATOM 434 CB HIS A 31 -1.251 -0.353 -2.617 1.00 0.00 C ATOM 435 CG HIS A 31 -0.206 0.602 -2.129 1.00 0.00 C ATOM 436 ND1 HIS A 31 0.070 0.797 -0.792 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.635 1.417 -2.808 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.033 1.693 -0.670 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.394 2.084 -1.879 1.00 0.00 N ATOM 0 H HIS A 31 -2.874 -1.349 -4.193 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.207 0.338 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.420 -1.114 -1.856 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.877 -0.866 -3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.697 1.523 -3.881 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.454 2.046 0.260 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.119 2.770 -2.088 1.00 0.00 H new ATOM 447 N ARG A 32 -1.899 1.909 -4.652 1.00 0.00 N ATOM 448 CA ARG A 32 -1.627 3.230 -5.207 1.00 0.00 C ATOM 449 C ARG A 32 -2.760 4.199 -4.883 1.00 0.00 C ATOM 450 O ARG A 32 -2.555 5.412 -4.824 1.00 0.00 O ATOM 451 CB ARG A 32 -1.436 3.140 -6.722 1.00 0.00 C ATOM 452 CG ARG A 32 -0.080 2.590 -7.134 1.00 0.00 C ATOM 453 CD ARG A 32 -0.066 2.180 -8.598 1.00 0.00 C ATOM 454 NE ARG A 32 0.075 3.329 -9.487 1.00 0.00 N ATOM 455 CZ ARG A 32 0.456 3.234 -10.756 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.731 2.048 -11.282 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.561 4.326 -11.503 1.00 0.00 N ATOM 0 H ARG A 32 -1.721 1.137 -5.294 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.710 3.606 -4.754 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.218 2.507 -7.141 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.563 4.132 -7.155 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.688 3.344 -6.959 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.169 1.730 -6.512 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.755 1.484 -8.772 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.988 1.650 -8.835 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.130 4.256 -9.113 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.650 1.206 -10.712 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.023 1.978 -12.257 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.349 5.240 -11.103 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.854 4.251 -12.477 1.00 0.00 H new ATOM 471 N ARG A 33 -3.955 3.656 -4.675 1.00 0.00 N ATOM 472 CA ARG A 33 -5.121 4.473 -4.359 1.00 0.00 C ATOM 473 C ARG A 33 -4.781 5.519 -3.301 1.00 0.00 C ATOM 474 O ARG A 33 -5.368 6.601 -3.273 1.00 0.00 O ATOM 475 CB ARG A 33 -6.270 3.591 -3.868 1.00 0.00 C ATOM 476 CG ARG A 33 -6.083 3.081 -2.448 1.00 0.00 C ATOM 477 CD ARG A 33 -7.418 2.846 -1.760 1.00 0.00 C ATOM 478 NE ARG A 33 -7.884 4.034 -1.050 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.938 4.041 -0.241 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.631 2.928 -0.041 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.300 5.162 0.369 1.00 0.00 N ATOM 0 H ARG A 33 -4.141 2.654 -4.720 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.430 4.988 -5.269 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.200 4.157 -3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.376 2.739 -4.540 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.513 2.152 -2.466 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.499 3.802 -1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.161 2.552 -2.501 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.323 2.018 -1.058 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.372 4.906 -1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.355 2.064 -0.509 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.440 2.936 0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.769 6.020 0.217 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.109 5.166 0.990 1.00 0.00 H new ATOM 495 N ILE A 34 -3.830 5.189 -2.434 1.00 0.00 N ATOM 496 CA ILE A 34 -3.412 6.100 -1.376 1.00 0.00 C ATOM 497 C ILE A 34 -2.747 7.345 -1.953 1.00 0.00 C ATOM 498 O ILE A 34 -2.939 8.454 -1.452 1.00 0.00 O ATOM 499 CB ILE A 34 -2.437 5.418 -0.398 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.083 5.188 -1.071 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.019 4.102 0.098 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.045 4.587 -0.150 1.00 0.00 C ATOM 0 H ILE A 34 -3.334 4.298 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.313 6.390 -0.835 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.288 6.073 0.460 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.220 4.530 -1.929 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.711 6.138 -1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.319 3.632 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.962 4.292 0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.194 3.439 -0.749 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.890 4.452 -0.694 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.121 5.254 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.396 3.621 0.213 1.00 0.00 H new ATOM 514 N HIS A 35 -1.965 7.155 -3.011 1.00 0.00 N ATOM 515 CA HIS A 35 -1.273 8.263 -3.659 1.00 0.00 C ATOM 516 C HIS A 35 -2.213 9.021 -4.592 1.00 0.00 C ATOM 517 O HIS A 35 -2.180 10.250 -4.661 1.00 0.00 O ATOM 518 CB HIS A 35 -0.064 7.749 -4.442 1.00 0.00 C ATOM 519 CG HIS A 35 0.854 6.889 -3.630 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.289 7.235 -2.368 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.419 5.691 -3.905 1.00 0.00 C ATOM 522 CE1 HIS A 35 2.083 6.288 -1.903 1.00 0.00 C ATOM 523 NE2 HIS A 35 2.178 5.338 -2.817 1.00 0.00 N ATOM 0 H HIS A 35 -1.795 6.244 -3.438 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.930 8.948 -2.883 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.414 7.180 -5.303 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.496 8.600 -4.829 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.296 5.118 -4.812 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.572 6.289 -0.940 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.726 4.482 -2.728 1.00 0.00 H new