USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 13 CYS SG : rot -153:sc= -3.86 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -2.23 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -4.05 X(o=-15,f=-15) USER MOD Set 1.4: A 30 GLN : amide:sc= -3.71 K(o=-15,f=-17!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -1.48 K(o=-15,f=-17!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.558 -8.689 -0.042 1.00 0.00 N ATOM 111 CA PRO A 10 -9.006 -7.621 0.797 1.00 0.00 C ATOM 112 C PRO A 10 -7.753 -6.998 0.193 1.00 0.00 C ATOM 113 O PRO A 10 -7.155 -7.552 -0.731 1.00 0.00 O ATOM 114 CB PRO A 10 -8.668 -8.338 2.107 1.00 0.00 C ATOM 115 CG PRO A 10 -8.454 -9.760 1.716 1.00 0.00 C ATOM 116 CD PRO A 10 -9.389 -10.019 0.568 1.00 0.00 C ATOM 0 HA PRO A 10 -9.706 -6.794 0.916 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.776 -7.916 2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.478 -8.244 2.830 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.419 -9.932 1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.665 -10.430 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.969 -10.735 -0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.340 -10.428 0.909 1.00 0.00 H new ATOM 124 N LEU A 11 -7.360 -5.843 0.719 1.00 0.00 N ATOM 125 CA LEU A 11 -6.176 -5.144 0.231 1.00 0.00 C ATOM 126 C LEU A 11 -5.013 -5.296 1.206 1.00 0.00 C ATOM 127 O LEU A 11 -4.968 -4.635 2.243 1.00 0.00 O ATOM 128 CB LEU A 11 -6.487 -3.661 0.018 1.00 0.00 C ATOM 129 CG LEU A 11 -7.705 -3.349 -0.852 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.960 -1.851 -0.896 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.512 -3.900 -2.257 1.00 0.00 C ATOM 0 H LEU A 11 -7.844 -5.371 1.483 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.888 -5.589 -0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.634 -3.197 0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.614 -3.188 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.576 -3.832 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.831 -1.648 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.143 -1.483 0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.089 -1.346 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.389 -3.669 -2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.630 -3.446 -2.708 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.379 -4.981 -2.209 1.00 0.00 H new ATOM 143 N VAL A 12 -4.072 -6.171 0.865 1.00 0.00 N ATOM 144 CA VAL A 12 -2.907 -6.408 1.708 1.00 0.00 C ATOM 145 C VAL A 12 -1.622 -6.000 0.997 1.00 0.00 C ATOM 146 O VAL A 12 -1.486 -6.176 -0.214 1.00 0.00 O ATOM 147 CB VAL A 12 -2.804 -7.889 2.120 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.332 -8.789 1.014 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.367 -8.246 2.469 1.00 0.00 C ATOM 0 H VAL A 12 -4.094 -6.727 0.010 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.034 -5.797 2.602 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.419 -8.045 3.007 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.251 -9.831 1.323 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.377 -8.549 0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.747 -8.633 0.108 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.313 -9.296 2.758 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.729 -8.075 1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.028 -7.624 3.298 1.00 0.00 H new ATOM 159 N CYS A 13 -0.679 -5.453 1.758 1.00 0.00 N ATOM 160 CA CYS A 13 0.596 -5.018 1.202 1.00 0.00 C ATOM 161 C CYS A 13 1.448 -6.217 0.794 1.00 0.00 C ATOM 162 O CYS A 13 1.927 -6.969 1.642 1.00 0.00 O ATOM 163 CB CYS A 13 1.354 -4.162 2.219 1.00 0.00 C ATOM 164 SG CYS A 13 2.763 -3.247 1.516 1.00 0.00 S ATOM 0 H CYS A 13 -0.775 -5.301 2.762 1.00 0.00 H new ATOM 0 HA CYS A 13 0.392 -4.420 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.661 -3.451 2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.716 -4.805 3.021 1.00 0.00 H new ATOM 0 HG CYS A 13 3.647 -3.031 2.444 1.00 0.00 H new ATOM 169 N ASN A 14 1.633 -6.387 -0.511 1.00 0.00 N ATOM 170 CA ASN A 14 2.427 -7.494 -1.032 1.00 0.00 C ATOM 171 C ASN A 14 3.883 -7.375 -0.590 1.00 0.00 C ATOM 172 O ASN A 14 4.670 -8.305 -0.760 1.00 0.00 O ATOM 173 CB ASN A 14 2.348 -7.531 -2.560 1.00 0.00 C ATOM 174 CG ASN A 14 0.926 -7.695 -3.061 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.267 -8.695 -2.777 1.00 0.00 O ATOM 176 ND2 ASN A 14 0.446 -6.710 -3.811 1.00 0.00 N ATOM 0 H ASN A 14 1.244 -5.773 -1.227 1.00 0.00 H new ATOM 0 HA ASN A 14 2.018 -8.422 -0.631 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.769 -6.611 -2.965 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.959 -8.353 -2.933 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.505 -6.764 -4.177 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.028 -5.899 -4.021 1.00 0.00 H new ATOM 183 N GLU A 15 4.231 -6.224 -0.023 1.00 0.00 N ATOM 184 CA GLU A 15 5.592 -5.984 0.443 1.00 0.00 C ATOM 185 C GLU A 15 5.790 -6.538 1.851 1.00 0.00 C ATOM 186 O GLU A 15 6.722 -7.302 2.105 1.00 0.00 O ATOM 187 CB GLU A 15 5.904 -4.487 0.423 1.00 0.00 C ATOM 188 CG GLU A 15 5.820 -3.866 -0.961 1.00 0.00 C ATOM 189 CD GLU A 15 4.823 -4.573 -1.858 1.00 0.00 C ATOM 190 OE1 GLU A 15 5.199 -5.589 -2.478 1.00 0.00 O ATOM 191 OE2 GLU A 15 3.666 -4.110 -1.940 1.00 0.00 O ATOM 0 H GLU A 15 3.590 -5.444 0.125 1.00 0.00 H new ATOM 0 HA GLU A 15 6.276 -6.499 -0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.210 -3.971 1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.905 -4.328 0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.539 -2.817 -0.868 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.805 -3.892 -1.427 1.00 0.00 H new ATOM 198 N CYS A 16 4.908 -6.146 2.765 1.00 0.00 N ATOM 199 CA CYS A 16 4.985 -6.601 4.148 1.00 0.00 C ATOM 200 C CYS A 16 3.868 -7.593 4.457 1.00 0.00 C ATOM 201 O CYS A 16 4.071 -8.566 5.182 1.00 0.00 O ATOM 202 CB CYS A 16 4.903 -5.409 5.103 1.00 0.00 C ATOM 203 SG CYS A 16 3.330 -4.493 5.016 1.00 0.00 S ATOM 0 H CYS A 16 4.131 -5.514 2.572 1.00 0.00 H new ATOM 0 HA CYS A 16 5.942 -7.104 4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.048 -5.764 6.123 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.722 -4.724 4.884 1.00 0.00 H new ATOM 0 HG CYS A 16 3.356 -3.505 5.860 1.00 0.00 H new ATOM 208 N GLY A 17 2.688 -7.340 3.900 1.00 0.00 N ATOM 209 CA GLY A 17 1.556 -8.219 4.128 1.00 0.00 C ATOM 210 C GLY A 17 0.569 -7.647 5.126 1.00 0.00 C ATOM 211 O GLY A 17 0.062 -8.364 5.990 1.00 0.00 O ATOM 0 H GLY A 17 2.496 -6.542 3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.046 -8.403 3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.915 -9.183 4.489 1.00 0.00 H new ATOM 215 N LYS A 18 0.296 -6.352 5.011 1.00 0.00 N ATOM 216 CA LYS A 18 -0.636 -5.683 5.911 1.00 0.00 C ATOM 217 C LYS A 18 -1.963 -5.407 5.211 1.00 0.00 C ATOM 218 O LYS A 18 -2.014 -4.684 4.215 1.00 0.00 O ATOM 219 CB LYS A 18 -0.033 -4.372 6.420 1.00 0.00 C ATOM 220 CG LYS A 18 -0.617 -3.908 7.743 1.00 0.00 C ATOM 221 CD LYS A 18 -0.076 -2.545 8.144 1.00 0.00 C ATOM 222 CE LYS A 18 -0.863 -1.952 9.303 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.457 -2.543 10.608 1.00 0.00 N ATOM 0 H LYS A 18 0.707 -5.744 4.303 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.822 -6.343 6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.044 -4.496 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.189 -3.595 5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.703 -3.861 7.666 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.384 -4.636 8.520 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.973 -2.637 8.425 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.119 -1.869 7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.712 -0.873 9.330 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.928 -2.121 9.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.016 -2.113 11.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.625 -3.569 10.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.553 -2.360 10.773 1.00 0.00 H new ATOM 237 N THR A 19 -3.037 -5.985 5.740 1.00 0.00 N ATOM 238 CA THR A 19 -4.365 -5.800 5.167 1.00 0.00 C ATOM 239 C THR A 19 -4.922 -4.422 5.504 1.00 0.00 C ATOM 240 O THR A 19 -4.631 -3.865 6.563 1.00 0.00 O ATOM 241 CB THR A 19 -5.347 -6.875 5.668 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.557 -6.729 7.077 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.820 -8.271 5.371 1.00 0.00 C ATOM 0 H THR A 19 -3.013 -6.585 6.564 1.00 0.00 H new ATOM 0 HA THR A 19 -4.259 -5.891 4.086 1.00 0.00 H new ATOM 0 HB THR A 19 -6.294 -6.742 5.144 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.184 -7.415 7.387 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.531 -9.013 5.734 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.690 -8.389 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.861 -8.412 5.870 1.00 0.00 H new ATOM 251 N PHE A 20 -5.726 -3.876 4.597 1.00 0.00 N ATOM 252 CA PHE A 20 -6.325 -2.562 4.799 1.00 0.00 C ATOM 253 C PHE A 20 -7.808 -2.580 4.442 1.00 0.00 C ATOM 254 O PHE A 20 -8.307 -3.544 3.861 1.00 0.00 O ATOM 255 CB PHE A 20 -5.598 -1.513 3.955 1.00 0.00 C ATOM 256 CG PHE A 20 -4.194 -1.241 4.414 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.134 -1.986 3.922 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.934 -0.242 5.337 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.841 -1.739 4.342 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.643 0.010 5.761 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.595 -0.740 5.263 1.00 0.00 C ATOM 0 H PHE A 20 -5.977 -4.323 3.715 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.227 -2.303 5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.574 -1.846 2.917 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.166 -0.583 3.978 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.321 -2.769 3.202 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.749 0.347 5.730 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.024 -2.327 3.950 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.454 0.792 6.481 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.585 -0.545 5.593 1.00 0.00 H new ATOM 271 N ARG A 21 -8.508 -1.506 4.795 1.00 0.00 N ATOM 272 CA ARG A 21 -9.935 -1.399 4.515 1.00 0.00 C ATOM 273 C ARG A 21 -10.174 -0.732 3.163 1.00 0.00 C ATOM 274 O ARG A 21 -10.745 -1.337 2.255 1.00 0.00 O ATOM 275 CB ARG A 21 -10.635 -0.603 5.618 1.00 0.00 C ATOM 276 CG ARG A 21 -10.673 -1.323 6.957 1.00 0.00 C ATOM 277 CD ARG A 21 -9.433 -1.024 7.785 1.00 0.00 C ATOM 278 NE ARG A 21 -9.588 -1.448 9.174 1.00 0.00 N ATOM 279 CZ ARG A 21 -9.348 -2.684 9.596 1.00 0.00 C ATOM 280 NH1 ARG A 21 -8.943 -3.614 8.742 1.00 0.00 N ATOM 281 NH2 ARG A 21 -9.511 -2.993 10.876 1.00 0.00 N ATOM 0 H ARG A 21 -8.110 -0.699 5.275 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.350 -2.406 4.484 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.127 0.353 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.655 -0.383 5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.563 -1.020 7.509 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.751 -2.398 6.792 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.573 -1.529 7.345 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.225 0.045 7.753 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.898 -0.757 9.857 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.815 -3.381 7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.760 -4.562 9.070 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.821 -2.281 11.537 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.326 -3.943 11.199 1.00 0.00 H new ATOM 295 N GLN A 22 -9.735 0.516 3.038 1.00 0.00 N ATOM 296 CA GLN A 22 -9.903 1.264 1.797 1.00 0.00 C ATOM 297 C GLN A 22 -8.649 1.174 0.934 1.00 0.00 C ATOM 298 O GLN A 22 -7.636 0.611 1.349 1.00 0.00 O ATOM 299 CB GLN A 22 -10.224 2.728 2.100 1.00 0.00 C ATOM 300 CG GLN A 22 -11.433 2.912 3.004 1.00 0.00 C ATOM 301 CD GLN A 22 -12.740 2.604 2.300 1.00 0.00 C ATOM 302 OE1 GLN A 22 -13.303 3.456 1.611 1.00 0.00 O ATOM 303 NE2 GLN A 22 -13.231 1.382 2.470 1.00 0.00 N ATOM 0 H GLN A 22 -9.261 1.031 3.780 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.734 0.824 1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.356 3.192 2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.399 3.255 1.162 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.333 2.265 3.875 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.455 3.938 3.370 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.731 0.708 3.049 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.108 1.118 2.021 1.00 0.00 H new ATOM 312 N SER A 23 -8.725 1.732 -0.270 1.00 0.00 N ATOM 313 CA SER A 23 -7.597 1.711 -1.195 1.00 0.00 C ATOM 314 C SER A 23 -6.543 2.737 -0.789 1.00 0.00 C ATOM 315 O SER A 23 -5.366 2.408 -0.640 1.00 0.00 O ATOM 316 CB SER A 23 -8.074 1.991 -2.621 1.00 0.00 C ATOM 317 OG SER A 23 -9.108 1.098 -2.997 1.00 0.00 O ATOM 0 H SER A 23 -9.555 2.204 -0.628 1.00 0.00 H new ATOM 0 HA SER A 23 -7.147 0.719 -1.158 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.432 3.018 -2.693 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.237 1.896 -3.313 1.00 0.00 H new ATOM 0 HG SER A 23 -9.397 1.299 -3.912 1.00 0.00 H new ATOM 323 N SER A 24 -6.975 3.982 -0.612 1.00 0.00 N ATOM 324 CA SER A 24 -6.069 5.057 -0.227 1.00 0.00 C ATOM 325 C SER A 24 -5.209 4.644 0.964 1.00 0.00 C ATOM 326 O SER A 24 -4.041 5.021 1.061 1.00 0.00 O ATOM 327 CB SER A 24 -6.861 6.321 0.116 1.00 0.00 C ATOM 328 OG SER A 24 -6.004 7.349 0.581 1.00 0.00 O ATOM 0 H SER A 24 -7.946 4.270 -0.729 1.00 0.00 H new ATOM 0 HA SER A 24 -5.412 5.265 -1.072 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.402 6.665 -0.765 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.606 6.092 0.878 1.00 0.00 H new ATOM 0 HG SER A 24 -6.534 8.146 0.792 1.00 0.00 H new ATOM 334 N CYS A 25 -5.796 3.867 1.867 1.00 0.00 N ATOM 335 CA CYS A 25 -5.085 3.402 3.053 1.00 0.00 C ATOM 336 C CYS A 25 -3.873 2.561 2.666 1.00 0.00 C ATOM 337 O CYS A 25 -2.731 2.936 2.937 1.00 0.00 O ATOM 338 CB CYS A 25 -6.021 2.587 3.948 1.00 0.00 C ATOM 339 SG CYS A 25 -7.191 3.587 4.896 1.00 0.00 S ATOM 0 H CYS A 25 -6.762 3.546 1.801 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.737 4.276 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.578 1.885 3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.421 1.995 4.640 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.940 2.809 5.620 1.00 0.00 H new ATOM 345 N LEU A 26 -4.128 1.422 2.031 1.00 0.00 N ATOM 346 CA LEU A 26 -3.057 0.527 1.607 1.00 0.00 C ATOM 347 C LEU A 26 -2.025 1.272 0.767 1.00 0.00 C ATOM 348 O LEU A 26 -0.831 1.245 1.066 1.00 0.00 O ATOM 349 CB LEU A 26 -3.632 -0.645 0.808 1.00 0.00 C ATOM 350 CG LEU A 26 -2.646 -1.394 -0.088 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.809 -2.363 0.734 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.385 -2.131 -1.195 1.00 0.00 C ATOM 0 H LEU A 26 -5.066 1.097 1.799 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.563 0.143 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.068 -1.357 1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.445 -0.271 0.186 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.977 -0.667 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.113 -2.888 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.251 -1.811 1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.463 -3.086 1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.667 -2.659 -1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.078 -2.848 -0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.940 -1.415 -1.801 1.00 0.00 H new ATOM 364 N SER A 27 -2.493 1.937 -0.284 1.00 0.00 N ATOM 365 CA SER A 27 -1.610 2.689 -1.168 1.00 0.00 C ATOM 366 C SER A 27 -0.774 3.691 -0.378 1.00 0.00 C ATOM 367 O SER A 27 0.456 3.667 -0.426 1.00 0.00 O ATOM 368 CB SER A 27 -2.425 3.419 -2.238 1.00 0.00 C ATOM 369 OG SER A 27 -1.606 4.296 -2.992 1.00 0.00 O ATOM 0 H SER A 27 -3.479 1.970 -0.544 1.00 0.00 H new ATOM 0 HA SER A 27 -0.936 1.983 -1.653 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.893 2.692 -2.902 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.229 3.983 -1.765 1.00 0.00 H new ATOM 0 HG SER A 27 -2.149 4.749 -3.670 1.00 0.00 H new ATOM 375 N LYS A 28 -1.451 4.572 0.351 1.00 0.00 N ATOM 376 CA LYS A 28 -0.773 5.583 1.154 1.00 0.00 C ATOM 377 C LYS A 28 0.228 4.939 2.108 1.00 0.00 C ATOM 378 O LYS A 28 1.088 5.617 2.672 1.00 0.00 O ATOM 379 CB LYS A 28 -1.794 6.402 1.947 1.00 0.00 C ATOM 380 CG LYS A 28 -1.168 7.303 2.997 1.00 0.00 C ATOM 381 CD LYS A 28 -1.054 6.600 4.339 1.00 0.00 C ATOM 382 CE LYS A 28 -2.418 6.404 4.983 1.00 0.00 C ATOM 383 NZ LYS A 28 -2.304 6.042 6.423 1.00 0.00 N ATOM 0 H LYS A 28 -2.469 4.606 0.402 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.231 6.244 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.373 7.013 1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.493 5.722 2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.179 7.617 2.665 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.769 8.206 3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.572 5.632 4.204 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.417 7.184 5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.002 7.319 4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.961 5.621 4.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.255 5.917 6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.769 5.155 6.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.809 6.801 6.934 1.00 0.00 H new ATOM 397 N HIS A 29 0.112 3.626 2.283 1.00 0.00 N ATOM 398 CA HIS A 29 1.009 2.891 3.167 1.00 0.00 C ATOM 399 C HIS A 29 2.170 2.286 2.382 1.00 0.00 C ATOM 400 O HIS A 29 3.297 2.224 2.873 1.00 0.00 O ATOM 401 CB HIS A 29 0.245 1.789 3.901 1.00 0.00 C ATOM 402 CG HIS A 29 1.096 0.611 4.265 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.574 0.393 5.539 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.551 -0.418 3.512 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.289 -0.718 5.555 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.290 -1.230 4.337 1.00 0.00 N ATOM 0 H HIS A 29 -0.594 3.050 1.824 1.00 0.00 H new ATOM 0 HA HIS A 29 1.414 3.591 3.898 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.193 2.205 4.808 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.580 1.451 3.274 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.367 -0.572 2.459 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.788 -1.136 6.417 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.763 -2.089 4.055 1.00 0.00 H new ATOM 414 N GLN A 30 1.885 1.840 1.163 1.00 0.00 N ATOM 415 CA GLN A 30 2.905 1.239 0.312 1.00 0.00 C ATOM 416 C GLN A 30 4.064 2.204 0.087 1.00 0.00 C ATOM 417 O GLN A 30 5.223 1.793 0.020 1.00 0.00 O ATOM 418 CB GLN A 30 2.301 0.827 -1.031 1.00 0.00 C ATOM 419 CG GLN A 30 1.429 -0.416 -0.950 1.00 0.00 C ATOM 420 CD GLN A 30 2.216 -1.696 -1.151 1.00 0.00 C ATOM 421 OE1 GLN A 30 3.442 -1.672 -1.264 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.515 -2.822 -1.198 1.00 0.00 N ATOM 0 H GLN A 30 0.957 1.883 0.743 1.00 0.00 H new ATOM 0 HA GLN A 30 3.287 0.352 0.818 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.706 1.653 -1.421 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.107 0.650 -1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.936 -0.446 0.022 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.644 -0.354 -1.704 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.500 -2.795 -1.100 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.991 -3.714 -1.332 1.00 0.00 H new ATOM 431 N ARG A 31 3.744 3.489 -0.031 1.00 0.00 N ATOM 432 CA ARG A 31 4.758 4.512 -0.250 1.00 0.00 C ATOM 433 C ARG A 31 5.900 4.370 0.753 1.00 0.00 C ATOM 434 O ARG A 31 7.006 4.860 0.522 1.00 0.00 O ATOM 435 CB ARG A 31 4.139 5.907 -0.141 1.00 0.00 C ATOM 436 CG ARG A 31 3.295 6.101 1.108 1.00 0.00 C ATOM 437 CD ARG A 31 3.318 7.548 1.576 1.00 0.00 C ATOM 438 NE ARG A 31 4.511 7.851 2.360 1.00 0.00 N ATOM 439 CZ ARG A 31 4.600 7.653 3.671 1.00 0.00 C ATOM 440 NH1 ARG A 31 3.569 7.154 4.340 1.00 0.00 N ATOM 441 NH2 ARG A 31 5.720 7.954 4.314 1.00 0.00 N ATOM 0 H ARG A 31 2.790 3.846 0.022 1.00 0.00 H new ATOM 0 HA ARG A 31 5.161 4.379 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.936 6.651 -0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.521 6.091 -1.020 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.267 5.799 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.666 5.454 1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.275 8.209 0.711 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.430 7.749 2.175 1.00 0.00 H new ATOM 0 HE ARG A 31 5.321 8.236 1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.706 6.922 3.848 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.639 7.003 5.346 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.514 8.338 3.802 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.787 7.802 5.320 1.00 0.00 H new ATOM 455 N ILE A 32 5.622 3.699 1.865 1.00 0.00 N ATOM 456 CA ILE A 32 6.625 3.493 2.902 1.00 0.00 C ATOM 457 C ILE A 32 7.743 2.578 2.413 1.00 0.00 C ATOM 458 O ILE A 32 8.905 2.745 2.785 1.00 0.00 O ATOM 459 CB ILE A 32 6.003 2.889 4.175 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.757 1.391 3.987 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.707 3.605 4.522 1.00 0.00 C ATOM 462 CD1 ILE A 32 4.980 0.759 5.121 1.00 0.00 C ATOM 0 H ILE A 32 4.711 3.289 2.071 1.00 0.00 H new ATOM 0 HA ILE A 32 7.039 4.473 3.139 1.00 0.00 H new ATOM 0 HB ILE A 32 6.701 3.022 5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.215 1.234 3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.716 0.883 3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.279 3.167 5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.910 4.662 4.693 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.001 3.500 3.698 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.843 -0.304 4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.531 0.884 6.053 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.006 1.241 5.207 1.00 0.00 H new ATOM 474 N HIS A 33 7.383 1.611 1.574 1.00 0.00 N ATOM 475 CA HIS A 33 8.356 0.670 1.031 1.00 0.00 C ATOM 476 C HIS A 33 8.982 1.215 -0.250 1.00 0.00 C ATOM 477 O HIS A 33 10.193 1.120 -0.449 1.00 0.00 O ATOM 478 CB HIS A 33 7.693 -0.679 0.754 1.00 0.00 C ATOM 479 CG HIS A 33 6.929 -1.222 1.922 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.535 -1.662 3.080 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.599 -1.393 2.108 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.612 -2.081 3.926 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.428 -1.929 3.360 1.00 0.00 N ATOM 0 H HIS A 33 6.426 1.459 1.256 1.00 0.00 H new ATOM 0 HA HIS A 33 9.145 0.533 1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.017 -0.575 -0.095 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.459 -1.399 0.465 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.540 -1.664 3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.818 -1.152 1.402 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.794 -2.480 4.913 1.00 0.00 H new