USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 205 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 154:sc= -1.39 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.305 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.79 K(o=-3.6,f=-5.6) USER MOD Set 1.4: A 32 GLN :FLIP amide:sc= 1 F(o=-4.2,f=-3.6) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.69 K(o=-3.6,f=-6.9) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= -1.16 (180deg=-1.68) USER MOD Single : A 16 ASN : amide:sc= 0.00213 K(o=0.0021,f=-0.57) USER MOD Single : A 19 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -39:sc= 0.961 USER MOD Single : A 24 GLN : amide:sc= -0.525 K(o=-0.53,f=-1) USER MOD Single : A 25 SER OG : rot 180:sc= -0.193 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -170:sc= -0.954 USER MOD Single : A 29 THR OG1 : rot 78:sc= 0.538 USER MOD Single : A 36 THR OG1 : rot -26:sc= 0.775 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.532 -8.145 -6.570 1.00 0.00 N ATOM 128 CA LEU A 12 -2.810 -7.421 -7.805 1.00 0.00 C ATOM 129 C LEU A 12 -1.692 -6.433 -8.121 1.00 0.00 C ATOM 130 O LEU A 12 -1.368 -6.196 -9.285 1.00 0.00 O ATOM 131 CB LEU A 12 -4.144 -6.680 -7.696 1.00 0.00 C ATOM 132 CG LEU A 12 -4.738 -6.570 -6.291 1.00 0.00 C ATOM 133 CD1 LEU A 12 -5.035 -7.951 -5.727 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.793 -5.809 -5.372 1.00 0.00 C ATOM 0 HA LEU A 12 -2.869 -8.147 -8.616 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.011 -5.673 -8.092 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.869 -7.182 -8.337 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.675 -6.017 -6.355 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.457 -7.853 -4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.749 -8.462 -6.373 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.113 -8.529 -5.676 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.231 -5.740 -4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.840 -6.335 -5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.630 -4.806 -5.767 1.00 0.00 H new ATOM 146 N PHE A 13 -1.104 -5.859 -7.076 1.00 0.00 N ATOM 147 CA PHE A 13 -0.020 -4.897 -7.242 1.00 0.00 C ATOM 148 C PHE A 13 1.123 -5.194 -6.275 1.00 0.00 C ATOM 149 O PHE A 13 0.902 -5.677 -5.164 1.00 0.00 O ATOM 150 CB PHE A 13 -0.535 -3.474 -7.020 1.00 0.00 C ATOM 151 CG PHE A 13 -1.545 -3.368 -5.913 1.00 0.00 C ATOM 152 CD1 PHE A 13 -1.194 -3.663 -4.606 1.00 0.00 C ATOM 153 CD2 PHE A 13 -2.846 -2.973 -6.181 1.00 0.00 C ATOM 154 CE1 PHE A 13 -2.121 -3.566 -3.585 1.00 0.00 C ATOM 155 CE2 PHE A 13 -3.777 -2.873 -5.164 1.00 0.00 C ATOM 156 CZ PHE A 13 -3.414 -3.171 -3.865 1.00 0.00 C ATOM 0 H PHE A 13 -1.360 -6.043 -6.106 1.00 0.00 H new ATOM 0 HA PHE A 13 0.358 -4.984 -8.261 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.309 -2.822 -6.795 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.982 -3.109 -7.945 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.184 -3.973 -4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.136 -2.741 -7.195 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.834 -3.799 -2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.787 -2.562 -5.385 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.141 -3.095 -3.070 1.00 0.00 H new ATOM 166 N LYS A 14 2.345 -4.900 -6.705 1.00 0.00 N ATOM 167 CA LYS A 14 3.524 -5.134 -5.880 1.00 0.00 C ATOM 168 C LYS A 14 4.464 -3.933 -5.922 1.00 0.00 C ATOM 169 O LYS A 14 4.782 -3.417 -6.994 1.00 0.00 O ATOM 170 CB LYS A 14 4.262 -6.389 -6.351 1.00 0.00 C ATOM 171 CG LYS A 14 5.767 -6.315 -6.164 1.00 0.00 C ATOM 172 CD LYS A 14 6.143 -6.212 -4.696 1.00 0.00 C ATOM 173 CE LYS A 14 6.353 -7.584 -4.076 1.00 0.00 C ATOM 174 NZ LYS A 14 5.145 -8.445 -4.211 1.00 0.00 N ATOM 0 H LYS A 14 2.545 -4.499 -7.621 1.00 0.00 H new ATOM 0 HA LYS A 14 3.193 -5.280 -4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.879 -7.252 -5.806 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.043 -6.555 -7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.232 -7.200 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.159 -5.452 -6.702 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.054 -5.622 -4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.358 -5.683 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.202 -8.072 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.603 -7.471 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.234 -9.269 -3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.299 -7.900 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.058 -8.769 -5.195 1.00 0.00 H new ATOM 188 N CYS A 15 4.906 -3.492 -4.748 1.00 0.00 N ATOM 189 CA CYS A 15 5.810 -2.353 -4.650 1.00 0.00 C ATOM 190 C CYS A 15 7.266 -2.810 -4.681 1.00 0.00 C ATOM 191 O CYS A 15 7.794 -3.302 -3.685 1.00 0.00 O ATOM 192 CB CYS A 15 5.538 -1.568 -3.366 1.00 0.00 C ATOM 193 SG CYS A 15 6.729 -0.228 -3.046 1.00 0.00 S ATOM 0 H CYS A 15 4.652 -3.907 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 15 5.632 -1.705 -5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.535 -1.143 -3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.549 -2.258 -2.522 1.00 0.00 H new ATOM 0 HG CYS A 15 6.164 0.691 -2.320 1.00 0.00 H new ATOM 198 N ASN A 16 7.909 -2.641 -5.832 1.00 0.00 N ATOM 199 CA ASN A 16 9.303 -3.036 -5.994 1.00 0.00 C ATOM 200 C ASN A 16 10.235 -2.021 -5.340 1.00 0.00 C ATOM 201 O ASN A 16 11.222 -1.595 -5.939 1.00 0.00 O ATOM 202 CB ASN A 16 9.646 -3.179 -7.478 1.00 0.00 C ATOM 203 CG ASN A 16 8.674 -4.082 -8.212 1.00 0.00 C ATOM 204 OD1 ASN A 16 7.568 -3.669 -8.561 1.00 0.00 O ATOM 205 ND2 ASN A 16 9.083 -5.323 -8.448 1.00 0.00 N ATOM 0 H ASN A 16 7.487 -2.233 -6.666 1.00 0.00 H new ATOM 0 HA ASN A 16 9.441 -3.999 -5.503 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.646 -2.194 -7.945 1.00 0.00 H new ATOM 0 HB3 ASN A 16 10.655 -3.579 -7.578 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.472 -5.977 -8.937 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.008 -5.622 -8.140 1.00 0.00 H new ATOM 212 N GLU A 17 9.914 -1.637 -4.108 1.00 0.00 N ATOM 213 CA GLU A 17 10.723 -0.672 -3.374 1.00 0.00 C ATOM 214 C GLU A 17 11.000 -1.160 -1.955 1.00 0.00 C ATOM 215 O GLU A 17 12.124 -1.066 -1.462 1.00 0.00 O ATOM 216 CB GLU A 17 10.020 0.687 -3.330 1.00 0.00 C ATOM 217 CG GLU A 17 9.444 1.118 -4.668 1.00 0.00 C ATOM 218 CD GLU A 17 9.419 2.625 -4.834 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.507 3.236 -4.875 1.00 0.00 O ATOM 220 OE2 GLU A 17 8.310 3.193 -4.922 1.00 0.00 O ATOM 0 H GLU A 17 9.100 -1.980 -3.598 1.00 0.00 H new ATOM 0 HA GLU A 17 11.675 -0.565 -3.894 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.217 0.647 -2.594 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.728 1.442 -2.989 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.034 0.677 -5.472 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.431 0.729 -4.765 1.00 0.00 H new ATOM 227 N CYS A 18 9.966 -1.682 -1.304 1.00 0.00 N ATOM 228 CA CYS A 18 10.095 -2.185 0.058 1.00 0.00 C ATOM 229 C CYS A 18 9.711 -3.660 0.132 1.00 0.00 C ATOM 230 O CYS A 18 10.003 -4.341 1.116 1.00 0.00 O ATOM 231 CB CYS A 18 9.218 -1.370 1.011 1.00 0.00 C ATOM 232 SG CYS A 18 7.465 -1.290 0.522 1.00 0.00 S ATOM 0 H CYS A 18 9.029 -1.768 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 18 11.138 -2.083 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.286 -1.802 2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.613 -0.356 1.074 1.00 0.00 H new ATOM 0 HG CYS A 18 7.377 -0.913 -0.719 1.00 0.00 H new ATOM 237 N LYS A 19 9.053 -4.148 -0.914 1.00 0.00 N ATOM 238 CA LYS A 19 8.629 -5.542 -0.971 1.00 0.00 C ATOM 239 C LYS A 19 7.442 -5.787 -0.045 1.00 0.00 C ATOM 240 O LYS A 19 7.462 -6.703 0.777 1.00 0.00 O ATOM 241 CB LYS A 19 9.788 -6.464 -0.587 1.00 0.00 C ATOM 242 CG LYS A 19 11.114 -6.068 -1.213 1.00 0.00 C ATOM 243 CD LYS A 19 11.074 -6.188 -2.727 1.00 0.00 C ATOM 244 CE LYS A 19 12.472 -6.154 -3.326 1.00 0.00 C ATOM 245 NZ LYS A 19 12.495 -6.696 -4.713 1.00 0.00 N ATOM 0 H LYS A 19 8.801 -3.598 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 19 8.321 -5.762 -1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.895 -6.467 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.545 -7.483 -0.886 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.357 -5.042 -0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.908 -6.702 -0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.580 -7.119 -3.006 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.479 -5.374 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.840 -5.128 -3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.150 -6.733 -2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.465 -6.655 -5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.168 -7.683 -4.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.868 -6.128 -5.318 1.00 0.00 H new ATOM 259 N LYS A 20 6.409 -4.963 -0.184 1.00 0.00 N ATOM 260 CA LYS A 20 5.211 -5.092 0.638 1.00 0.00 C ATOM 261 C LYS A 20 3.974 -4.632 -0.127 1.00 0.00 C ATOM 262 O LYS A 20 4.062 -3.790 -1.022 1.00 0.00 O ATOM 263 CB LYS A 20 5.360 -4.277 1.924 1.00 0.00 C ATOM 264 CG LYS A 20 4.197 -4.441 2.887 1.00 0.00 C ATOM 265 CD LYS A 20 4.169 -3.330 3.923 1.00 0.00 C ATOM 266 CE LYS A 20 5.246 -3.526 4.979 1.00 0.00 C ATOM 267 NZ LYS A 20 5.115 -2.547 6.093 1.00 0.00 N ATOM 0 H LYS A 20 6.377 -4.198 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 20 5.088 -6.144 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.281 -4.572 2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.461 -3.223 1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.260 -4.444 2.330 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.272 -5.406 3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.311 -2.368 3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.190 -3.301 4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.185 -4.539 5.377 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.229 -3.423 4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.867 -2.714 6.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.199 -1.581 5.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.187 -2.662 6.549 1.00 0.00 H new ATOM 281 N THR A 21 2.821 -5.189 0.230 1.00 0.00 N ATOM 282 CA THR A 21 1.567 -4.836 -0.422 1.00 0.00 C ATOM 283 C THR A 21 0.480 -4.532 0.603 1.00 0.00 C ATOM 284 O THR A 21 0.715 -4.600 1.810 1.00 0.00 O ATOM 285 CB THR A 21 1.080 -5.964 -1.350 1.00 0.00 C ATOM 286 OG1 THR A 21 1.098 -7.215 -0.653 1.00 0.00 O ATOM 287 CG2 THR A 21 1.953 -6.058 -2.593 1.00 0.00 C ATOM 0 H THR A 21 2.730 -5.887 0.968 1.00 0.00 H new ATOM 0 HA THR A 21 1.761 -3.944 -1.017 1.00 0.00 H new ATOM 0 HB THR A 21 0.060 -5.735 -1.658 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.785 -7.927 -1.250 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.589 -6.862 -3.233 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.914 -5.115 -3.137 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.982 -6.265 -2.300 1.00 0.00 H new ATOM 295 N PHE A 22 -0.710 -4.197 0.115 1.00 0.00 N ATOM 296 CA PHE A 22 -1.833 -3.882 0.990 1.00 0.00 C ATOM 297 C PHE A 22 -3.133 -4.458 0.435 1.00 0.00 C ATOM 298 O PHE A 22 -3.273 -4.655 -0.773 1.00 0.00 O ATOM 299 CB PHE A 22 -1.965 -2.368 1.161 1.00 0.00 C ATOM 300 CG PHE A 22 -0.669 -1.687 1.499 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.322 -1.542 0.542 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.442 -1.193 2.773 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.516 -0.917 0.849 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.749 -0.566 3.086 1.00 0.00 C ATOM 305 CZ PHE A 22 1.730 -0.429 2.123 1.00 0.00 C ATOM 0 H PHE A 22 -0.921 -4.137 -0.881 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.641 -4.335 1.963 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.362 -1.940 0.241 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.691 -2.161 1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.160 -1.922 -0.456 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.205 -1.299 3.530 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.280 -0.810 0.094 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.913 -0.183 4.083 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.662 0.059 2.366 1.00 0.00 H new ATOM 315 N THR A 23 -4.082 -4.727 1.326 1.00 0.00 N ATOM 316 CA THR A 23 -5.369 -5.282 0.927 1.00 0.00 C ATOM 317 C THR A 23 -6.310 -4.188 0.433 1.00 0.00 C ATOM 318 O THR A 23 -7.513 -4.407 0.298 1.00 0.00 O ATOM 319 CB THR A 23 -6.042 -6.034 2.091 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.230 -6.688 1.630 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.389 -5.080 3.223 1.00 0.00 C ATOM 0 H THR A 23 -3.983 -4.569 2.329 1.00 0.00 H new ATOM 0 HA THR A 23 -5.173 -5.983 0.116 1.00 0.00 H new ATOM 0 HB THR A 23 -5.341 -6.779 2.467 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.695 -6.109 0.990 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.863 -5.634 4.033 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.479 -4.606 3.591 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.074 -4.315 2.857 1.00 0.00 H new ATOM 329 N GLN A 24 -5.753 -3.012 0.164 1.00 0.00 N ATOM 330 CA GLN A 24 -6.543 -1.884 -0.315 1.00 0.00 C ATOM 331 C GLN A 24 -5.779 -1.093 -1.371 1.00 0.00 C ATOM 332 O GLN A 24 -4.747 -0.488 -1.081 1.00 0.00 O ATOM 333 CB GLN A 24 -6.923 -0.969 0.850 1.00 0.00 C ATOM 334 CG GLN A 24 -8.205 -1.382 1.556 1.00 0.00 C ATOM 335 CD GLN A 24 -9.361 -1.581 0.596 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.457 -0.903 -0.428 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.248 -2.514 0.922 1.00 0.00 N ATOM 0 H GLN A 24 -4.758 -2.815 0.270 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.452 -2.277 -0.770 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.107 -0.958 1.573 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.034 0.050 0.479 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.031 -2.307 2.106 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.473 -0.621 2.289 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.130 -3.053 1.780 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.048 -2.692 0.314 1.00 0.00 H new ATOM 346 N SER A 25 -6.292 -1.102 -2.597 1.00 0.00 N ATOM 347 CA SER A 25 -5.655 -0.388 -3.697 1.00 0.00 C ATOM 348 C SER A 25 -5.214 1.005 -3.259 1.00 0.00 C ATOM 349 O SER A 25 -4.189 1.516 -3.711 1.00 0.00 O ATOM 350 CB SER A 25 -6.611 -0.282 -4.886 1.00 0.00 C ATOM 351 OG SER A 25 -6.785 -1.540 -5.515 1.00 0.00 O ATOM 0 H SER A 25 -7.147 -1.596 -2.853 1.00 0.00 H new ATOM 0 HA SER A 25 -4.772 -0.951 -3.999 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.576 0.096 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.222 0.437 -5.606 1.00 0.00 H new ATOM 0 HG SER A 25 -7.402 -1.445 -6.271 1.00 0.00 H new ATOM 357 N SER A 26 -5.997 1.615 -2.374 1.00 0.00 N ATOM 358 CA SER A 26 -5.691 2.951 -1.876 1.00 0.00 C ATOM 359 C SER A 26 -4.504 2.916 -0.920 1.00 0.00 C ATOM 360 O SER A 26 -3.719 3.861 -0.852 1.00 0.00 O ATOM 361 CB SER A 26 -6.911 3.547 -1.171 1.00 0.00 C ATOM 362 OG SER A 26 -6.800 4.955 -1.062 1.00 0.00 O ATOM 0 H SER A 26 -6.847 1.205 -1.988 1.00 0.00 H new ATOM 0 HA SER A 26 -5.430 3.578 -2.728 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.815 3.292 -1.724 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.011 3.109 -0.178 1.00 0.00 H new ATOM 0 HG SER A 26 -7.593 5.312 -0.609 1.00 0.00 H new ATOM 368 N SER A 27 -4.379 1.817 -0.181 1.00 0.00 N ATOM 369 CA SER A 27 -3.290 1.659 0.775 1.00 0.00 C ATOM 370 C SER A 27 -1.937 1.741 0.076 1.00 0.00 C ATOM 371 O SER A 27 -1.030 2.438 0.532 1.00 0.00 O ATOM 372 CB SER A 27 -3.418 0.322 1.508 1.00 0.00 C ATOM 373 OG SER A 27 -4.496 0.345 2.427 1.00 0.00 O ATOM 0 H SER A 27 -5.019 1.024 -0.227 1.00 0.00 H new ATOM 0 HA SER A 27 -3.354 2.471 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.570 -0.480 0.785 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.490 0.103 2.037 1.00 0.00 H new ATOM 0 HG SER A 27 -4.461 -0.455 2.992 1.00 0.00 H new ATOM 379 N LEU A 28 -1.807 1.023 -1.035 1.00 0.00 N ATOM 380 CA LEU A 28 -0.565 1.014 -1.799 1.00 0.00 C ATOM 381 C LEU A 28 -0.293 2.383 -2.413 1.00 0.00 C ATOM 382 O LEU A 28 0.819 2.906 -2.325 1.00 0.00 O ATOM 383 CB LEU A 28 -0.628 -0.048 -2.899 1.00 0.00 C ATOM 384 CG LEU A 28 0.479 0.012 -3.953 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.839 -0.209 -3.311 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.229 -1.018 -5.046 1.00 0.00 C ATOM 0 H LEU A 28 -2.547 0.440 -1.426 1.00 0.00 H new ATOM 0 HA LEU A 28 0.251 0.774 -1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.602 -1.031 -2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.589 0.038 -3.405 1.00 0.00 H new ATOM 0 HG LEU A 28 0.471 1.003 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.614 -0.163 -4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.019 0.565 -2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.860 -1.188 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.026 -0.962 -5.788 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.210 -2.016 -4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.728 -0.814 -5.526 1.00 0.00 H new ATOM 398 N THR A 29 -1.316 2.961 -3.035 1.00 0.00 N ATOM 399 CA THR A 29 -1.188 4.270 -3.663 1.00 0.00 C ATOM 400 C THR A 29 -0.599 5.289 -2.694 1.00 0.00 C ATOM 401 O THR A 29 0.475 5.842 -2.936 1.00 0.00 O ATOM 402 CB THR A 29 -2.549 4.787 -4.168 1.00 0.00 C ATOM 403 OG1 THR A 29 -3.086 3.882 -5.140 1.00 0.00 O ATOM 404 CG2 THR A 29 -2.408 6.172 -4.780 1.00 0.00 C ATOM 0 H THR A 29 -2.243 2.543 -3.117 1.00 0.00 H new ATOM 0 HA THR A 29 -0.516 4.148 -4.512 1.00 0.00 H new ATOM 0 HB THR A 29 -3.228 4.851 -3.317 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.467 3.102 -4.685 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.381 6.516 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.026 6.864 -4.030 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.715 6.130 -5.620 1.00 0.00 H new ATOM 412 N VAL A 30 -1.307 5.534 -1.596 1.00 0.00 N ATOM 413 CA VAL A 30 -0.852 6.486 -0.590 1.00 0.00 C ATOM 414 C VAL A 30 0.485 6.060 0.005 1.00 0.00 C ATOM 415 O VAL A 30 1.240 6.886 0.519 1.00 0.00 O ATOM 416 CB VAL A 30 -1.882 6.636 0.546 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.928 5.376 1.396 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.559 7.853 1.400 1.00 0.00 C ATOM 0 H VAL A 30 -2.198 5.086 -1.381 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.733 7.446 -1.093 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.867 6.782 0.102 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.661 5.501 2.193 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.210 4.527 0.773 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.946 5.195 1.832 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.296 7.944 2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.566 7.739 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.583 8.749 0.780 1.00 0.00 H new ATOM 428 N HIS A 31 0.774 4.764 -0.068 1.00 0.00 N ATOM 429 CA HIS A 31 2.022 4.228 0.463 1.00 0.00 C ATOM 430 C HIS A 31 3.175 4.476 -0.505 1.00 0.00 C ATOM 431 O HIS A 31 4.316 4.674 -0.088 1.00 0.00 O ATOM 432 CB HIS A 31 1.883 2.730 0.735 1.00 0.00 C ATOM 433 CG HIS A 31 3.176 1.981 0.637 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.038 1.824 1.702 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.752 1.341 -0.408 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.088 1.123 1.317 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.940 0.817 0.040 1.00 0.00 N ATOM 0 H HIS A 31 0.161 4.066 -0.490 1.00 0.00 H new ATOM 0 HA HIS A 31 2.240 4.741 1.400 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.465 2.587 1.731 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.172 2.305 0.027 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.888 2.192 2.641 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.352 1.258 -1.408 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.926 0.846 1.940 1.00 0.00 H new ATOM 445 N GLN A 32 2.869 4.464 -1.799 1.00 0.00 N ATOM 446 CA GLN A 32 3.880 4.687 -2.825 1.00 0.00 C ATOM 447 C GLN A 32 4.566 6.035 -2.629 1.00 0.00 C ATOM 448 O GLN A 32 5.738 6.201 -2.970 1.00 0.00 O ATOM 449 CB GLN A 32 3.249 4.619 -4.216 1.00 0.00 C ATOM 450 CG GLN A 32 4.201 4.124 -5.293 1.00 0.00 C ATOM 451 CD GLN A 32 4.526 2.650 -5.151 1.00 0.00 C ATOM 452 OE1 GLN A 32 3.559 1.797 -5.469 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 5.634 2.281 -4.761 1.00 0.00 N flip ATOM 0 H GLN A 32 1.929 4.302 -2.161 1.00 0.00 H new ATOM 0 HA GLN A 32 4.631 3.902 -2.737 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.381 3.961 -4.180 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.887 5.610 -4.490 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.759 4.302 -6.273 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.124 4.702 -5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.348 2.971 -4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.838 1.286 -4.672 1.00 0.00 H new ATOM 462 N ARG A 33 3.829 6.994 -2.080 1.00 0.00 N ATOM 463 CA ARG A 33 4.366 8.328 -1.841 1.00 0.00 C ATOM 464 C ARG A 33 5.631 8.261 -0.990 1.00 0.00 C ATOM 465 O ARG A 33 6.580 9.013 -1.211 1.00 0.00 O ATOM 466 CB ARG A 33 3.320 9.206 -1.151 1.00 0.00 C ATOM 467 CG ARG A 33 2.010 9.307 -1.915 1.00 0.00 C ATOM 468 CD ARG A 33 0.860 9.694 -0.999 1.00 0.00 C ATOM 469 NE ARG A 33 0.894 11.112 -0.647 1.00 0.00 N ATOM 470 CZ ARG A 33 0.585 12.087 -1.495 1.00 0.00 C ATOM 471 NH1 ARG A 33 0.221 11.799 -2.737 1.00 0.00 N ATOM 472 NH2 ARG A 33 0.640 13.352 -1.100 1.00 0.00 N ATOM 0 H ARG A 33 2.858 6.872 -1.792 1.00 0.00 H new ATOM 0 HA ARG A 33 4.621 8.768 -2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.121 8.806 -0.157 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.730 10.207 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.107 10.046 -2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.791 8.352 -2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.086 9.465 -1.489 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.903 9.094 -0.090 1.00 0.00 H new ATOM 0 HE ARG A 33 1.170 11.367 0.301 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.178 10.827 -3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.016 12.549 -3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.920 13.576 -0.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.403 14.100 -1.751 1.00 0.00 H new ATOM 486 N ILE A 34 5.635 7.356 -0.017 1.00 0.00 N ATOM 487 CA ILE A 34 6.783 7.191 0.867 1.00 0.00 C ATOM 488 C ILE A 34 8.074 7.047 0.069 1.00 0.00 C ATOM 489 O ILE A 34 9.148 7.436 0.530 1.00 0.00 O ATOM 490 CB ILE A 34 6.617 5.962 1.780 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.648 6.275 2.922 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.967 5.524 2.329 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.194 6.096 2.546 1.00 0.00 C ATOM 0 H ILE A 34 4.857 6.726 0.179 1.00 0.00 H new ATOM 0 HA ILE A 34 6.838 8.088 1.484 1.00 0.00 H new ATOM 0 HB ILE A 34 6.203 5.144 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.878 5.630 3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.806 7.302 3.251 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.833 4.654 2.972 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.629 5.266 1.503 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.407 6.338 2.906 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.564 6.335 3.403 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.948 6.761 1.718 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.020 5.063 2.245 1.00 0.00 H new ATOM 505 N HIS A 35 7.963 6.487 -1.131 1.00 0.00 N ATOM 506 CA HIS A 35 9.122 6.293 -1.995 1.00 0.00 C ATOM 507 C HIS A 35 9.300 7.479 -2.939 1.00 0.00 C ATOM 508 O HIS A 35 10.378 7.686 -3.497 1.00 0.00 O ATOM 509 CB HIS A 35 8.974 5.003 -2.802 1.00 0.00 C ATOM 510 CG HIS A 35 8.625 3.810 -1.966 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.551 3.130 -1.203 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.444 3.178 -1.774 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.954 2.130 -0.579 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.675 2.138 -0.908 1.00 0.00 N ATOM 0 H HIS A 35 7.082 6.159 -1.527 1.00 0.00 H new ATOM 0 HA HIS A 35 10.007 6.217 -1.363 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.202 5.144 -3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.907 4.806 -3.330 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.496 3.442 -2.219 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.431 1.426 0.087 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.973 1.478 -0.573 1.00 0.00 H new ATOM 522 N THR A 36 8.236 8.256 -3.112 1.00 0.00 N ATOM 523 CA THR A 36 8.274 9.420 -3.989 1.00 0.00 C ATOM 524 C THR A 36 9.074 10.555 -3.361 1.00 0.00 C ATOM 525 O THR A 36 9.823 11.252 -4.045 1.00 0.00 O ATOM 526 CB THR A 36 6.855 9.926 -4.313 1.00 0.00 C ATOM 527 OG1 THR A 36 6.253 10.482 -3.139 1.00 0.00 O ATOM 528 CG2 THR A 36 5.987 8.797 -4.848 1.00 0.00 C ATOM 0 H THR A 36 7.337 8.101 -2.656 1.00 0.00 H new ATOM 0 HA THR A 36 8.759 9.104 -4.913 1.00 0.00 H new ATOM 0 HB THR A 36 6.934 10.697 -5.080 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.649 10.071 -2.342 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.990 9.178 -5.070 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.433 8.395 -5.758 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.916 8.007 -4.100 1.00 0.00 H new