USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 12 ASN : amide:sc= 0.476 K(o=0.88,f=-3.8!) USER MOD Set 1.2: A 15 THR OG1 : rot -7:sc= 0.399 USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0.169 USER MOD Set 2.2: A 3 LYS NZ :NH3+ 143:sc= -4.98! (180deg=-5.95!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -111:sc= 0.951 (180deg=-1.04) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 145:sc=-0.00992 (180deg=-0.409) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.889 2.448 -0.631 1.00 0.00 N ATOM 2 CA GLY A 1 7.466 2.039 -0.411 1.00 0.00 C ATOM 3 C GLY A 1 6.540 3.236 -0.671 1.00 0.00 C ATOM 4 O GLY A 1 6.253 3.964 0.252 1.00 0.00 O ATOM 0 H1 GLY A 1 9.515 1.636 -0.455 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.010 2.771 -1.612 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.133 3.221 0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.207 1.215 -1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.334 1.679 0.609 1.00 0.00 H new ATOM 10 N SER A 2 6.109 3.426 -1.895 1.00 0.00 N ATOM 11 CA SER A 2 5.198 4.580 -2.220 1.00 0.00 C ATOM 12 C SER A 2 3.908 4.026 -2.830 1.00 0.00 C ATOM 13 O SER A 2 2.813 4.287 -2.371 1.00 0.00 O ATOM 14 CB SER A 2 5.902 5.532 -3.230 1.00 0.00 C ATOM 15 OG SER A 2 4.930 6.526 -3.555 1.00 0.00 O ATOM 0 H SER A 2 6.347 2.832 -2.689 1.00 0.00 H new ATOM 0 HA SER A 2 4.965 5.142 -1.316 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.792 5.982 -2.791 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.224 4.992 -4.120 1.00 0.00 H new ATOM 0 HG SER A 2 5.315 7.164 -4.192 1.00 0.00 H new ATOM 21 N LYS A 3 4.063 3.276 -3.885 1.00 0.00 N ATOM 22 CA LYS A 3 2.905 2.654 -4.595 1.00 0.00 C ATOM 23 C LYS A 3 3.209 1.150 -4.537 1.00 0.00 C ATOM 24 O LYS A 3 4.214 0.752 -3.979 1.00 0.00 O ATOM 25 CB LYS A 3 2.857 3.173 -6.077 1.00 0.00 C ATOM 26 CG LYS A 3 1.503 3.907 -6.418 1.00 0.00 C ATOM 27 CD LYS A 3 1.697 5.438 -6.730 1.00 0.00 C ATOM 28 CE LYS A 3 1.653 6.331 -5.459 1.00 0.00 C ATOM 29 NZ LYS A 3 2.513 5.723 -4.415 1.00 0.00 N ATOM 0 H LYS A 3 4.971 3.061 -4.298 1.00 0.00 H new ATOM 0 HA LYS A 3 1.938 2.893 -4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.689 3.856 -6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.992 2.332 -6.757 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.039 3.422 -7.277 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.815 3.797 -5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.653 5.581 -7.234 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.920 5.763 -7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.999 7.338 -5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.629 6.422 -5.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.997 6.474 -3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.926 5.162 -3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.220 5.106 -4.864 1.00 0.00 H new ATOM 43 N LYS A 4 2.339 0.368 -5.111 1.00 0.00 N ATOM 44 CA LYS A 4 2.536 -1.106 -5.116 1.00 0.00 C ATOM 45 C LYS A 4 3.807 -1.465 -5.912 1.00 0.00 C ATOM 46 O LYS A 4 4.301 -0.656 -6.676 1.00 0.00 O ATOM 47 CB LYS A 4 1.291 -1.733 -5.761 1.00 0.00 C ATOM 48 CG LYS A 4 1.170 -1.266 -7.236 1.00 0.00 C ATOM 49 CD LYS A 4 0.261 -2.256 -7.995 1.00 0.00 C ATOM 50 CE LYS A 4 0.365 -1.981 -9.499 1.00 0.00 C ATOM 51 NZ LYS A 4 1.768 -2.203 -9.992 1.00 0.00 N ATOM 0 H LYS A 4 1.493 0.691 -5.581 1.00 0.00 H new ATOM 0 HA LYS A 4 2.665 -1.486 -4.103 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.357 -2.820 -5.719 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.399 -1.446 -5.205 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.753 -0.260 -7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.155 -1.224 -7.701 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.559 -3.282 -7.779 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.772 -2.148 -7.664 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.322 -2.633 -10.040 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.061 -0.955 -9.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.191 -1.291 -10.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.335 -2.642 -9.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.749 -2.830 -10.822 1.00 0.00 H new ATOM 65 N PRO A 5 4.294 -2.668 -5.717 1.00 0.00 N ATOM 66 CA PRO A 5 5.392 -3.219 -6.553 1.00 0.00 C ATOM 67 C PRO A 5 5.014 -3.431 -8.039 1.00 0.00 C ATOM 68 O PRO A 5 3.904 -3.167 -8.483 1.00 0.00 O ATOM 69 CB PRO A 5 5.785 -4.512 -5.803 1.00 0.00 C ATOM 70 CG PRO A 5 4.461 -4.948 -5.119 1.00 0.00 C ATOM 71 CD PRO A 5 3.837 -3.617 -4.660 1.00 0.00 C ATOM 0 HA PRO A 5 6.228 -2.527 -6.654 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.155 -5.276 -6.486 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.573 -4.329 -5.073 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.808 -5.480 -5.811 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.645 -5.616 -4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.750 -3.675 -4.608 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.188 -3.323 -3.671 1.00 0.00 H new ATOM 79 N VAL A 6 5.999 -3.918 -8.746 1.00 0.00 N ATOM 80 CA VAL A 6 5.913 -4.216 -10.206 1.00 0.00 C ATOM 81 C VAL A 6 6.180 -5.728 -10.374 1.00 0.00 C ATOM 82 O VAL A 6 7.321 -6.144 -10.387 1.00 0.00 O ATOM 83 CB VAL A 6 6.989 -3.354 -10.938 1.00 0.00 C ATOM 84 CG1 VAL A 6 6.937 -3.560 -12.432 1.00 0.00 C ATOM 85 CG2 VAL A 6 6.791 -1.890 -10.626 1.00 0.00 C ATOM 0 H VAL A 6 6.912 -4.133 -8.344 1.00 0.00 H new ATOM 0 HA VAL A 6 4.938 -3.975 -10.630 1.00 0.00 H new ATOM 0 HB VAL A 6 7.967 -3.675 -10.578 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.699 -2.945 -12.911 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.121 -4.610 -12.661 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.953 -3.274 -12.805 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.549 -1.302 -11.144 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.801 -1.578 -10.958 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.880 -1.732 -9.551 1.00 0.00 H new ATOM 95 N PRO A 7 5.133 -6.516 -10.479 1.00 0.00 N ATOM 96 CA PRO A 7 5.243 -7.963 -10.828 1.00 0.00 C ATOM 97 C PRO A 7 6.073 -8.258 -12.085 1.00 0.00 C ATOM 98 O PRO A 7 6.438 -7.382 -12.846 1.00 0.00 O ATOM 99 CB PRO A 7 3.800 -8.433 -10.977 1.00 0.00 C ATOM 100 CG PRO A 7 3.035 -7.482 -10.035 1.00 0.00 C ATOM 101 CD PRO A 7 3.719 -6.114 -10.260 1.00 0.00 C ATOM 0 HA PRO A 7 5.789 -8.497 -10.050 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.451 -8.350 -12.006 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.681 -9.476 -10.683 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.974 -7.444 -10.280 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.111 -7.801 -8.996 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.306 -5.586 -11.120 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.610 -5.455 -9.399 1.00 0.00 H new ATOM 109 N ILE A 8 6.318 -9.520 -12.268 1.00 0.00 N ATOM 110 CA ILE A 8 7.105 -9.991 -13.429 1.00 0.00 C ATOM 111 C ILE A 8 6.116 -10.372 -14.484 1.00 0.00 C ATOM 112 O ILE A 8 5.535 -11.437 -14.417 1.00 0.00 O ATOM 113 CB ILE A 8 7.965 -11.203 -13.026 1.00 0.00 C ATOM 114 CG1 ILE A 8 9.156 -10.605 -12.255 1.00 0.00 C ATOM 115 CG2 ILE A 8 8.429 -12.035 -14.205 1.00 0.00 C ATOM 116 CD1 ILE A 8 10.271 -10.132 -13.159 1.00 0.00 C ATOM 0 H ILE A 8 5.997 -10.261 -11.645 1.00 0.00 H new ATOM 0 HA ILE A 8 7.783 -9.219 -13.793 1.00 0.00 H new ATOM 0 HB ILE A 8 7.384 -11.902 -12.425 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.806 -9.768 -11.651 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.548 -11.353 -11.566 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.029 -12.871 -13.846 1.00 0.00 H new ATOM 0 HG22 ILE A 8 7.562 -12.416 -14.745 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.030 -11.417 -14.872 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.080 -9.721 -12.555 1.00 0.00 H new ATOM 0 HD12 ILE A 8 10.646 -10.972 -13.745 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.893 -9.361 -13.831 1.00 0.00 H new ATOM 128 N ILE A 9 5.894 -9.506 -15.431 1.00 0.00 N ATOM 129 CA ILE A 9 4.926 -9.931 -16.461 1.00 0.00 C ATOM 130 C ILE A 9 5.677 -11.021 -17.180 1.00 0.00 C ATOM 131 O ILE A 9 6.859 -10.962 -17.462 1.00 0.00 O ATOM 132 CB ILE A 9 4.594 -8.773 -17.424 1.00 0.00 C ATOM 133 CG1 ILE A 9 3.347 -8.047 -16.883 1.00 0.00 C ATOM 134 CG2 ILE A 9 4.411 -9.213 -18.862 1.00 0.00 C ATOM 135 CD1 ILE A 9 2.118 -8.802 -17.338 1.00 0.00 C ATOM 0 H ILE A 9 6.313 -8.581 -15.532 1.00 0.00 H new ATOM 0 HA ILE A 9 3.969 -10.252 -16.049 1.00 0.00 H new ATOM 0 HB ILE A 9 5.446 -8.094 -17.455 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.380 -7.997 -15.795 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.318 -7.020 -17.248 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.180 -8.346 -19.481 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.329 -9.680 -19.219 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.592 -9.930 -18.922 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.225 -8.302 -16.964 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.090 -8.828 -18.427 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.153 -9.820 -16.951 1.00 0.00 H new ATOM 147 N TYR A 10 4.885 -11.987 -17.462 1.00 0.00 N ATOM 148 CA TYR A 10 5.357 -13.180 -18.150 1.00 0.00 C ATOM 149 C TYR A 10 4.424 -13.293 -19.321 1.00 0.00 C ATOM 150 O TYR A 10 3.226 -13.382 -19.123 1.00 0.00 O ATOM 151 CB TYR A 10 5.225 -14.345 -17.182 1.00 0.00 C ATOM 152 CG TYR A 10 6.240 -15.371 -17.617 1.00 0.00 C ATOM 153 CD1 TYR A 10 6.013 -16.170 -18.716 1.00 0.00 C ATOM 154 CD2 TYR A 10 7.413 -15.479 -16.906 1.00 0.00 C ATOM 155 CE1 TYR A 10 6.965 -17.077 -19.100 1.00 0.00 C ATOM 156 CE2 TYR A 10 8.361 -16.384 -17.290 1.00 0.00 C ATOM 157 CZ TYR A 10 8.132 -17.178 -18.385 1.00 0.00 C ATOM 158 OH TYR A 10 9.085 -18.096 -18.777 1.00 0.00 O ATOM 0 H TYR A 10 3.891 -11.996 -17.233 1.00 0.00 H new ATOM 0 HA TYR A 10 6.395 -13.158 -18.481 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.412 -14.023 -16.158 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.217 -14.760 -17.207 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.091 -16.082 -19.271 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.584 -14.849 -16.046 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.798 -17.709 -19.960 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.284 -16.474 -16.736 1.00 0.00 H new ATOM 0 HH TYR A 10 9.855 -18.047 -18.172 1.00 0.00 H new ATOM 168 N CYS A 11 4.976 -13.265 -20.498 1.00 0.00 N ATOM 169 CA CYS A 11 4.152 -13.379 -21.702 1.00 0.00 C ATOM 170 C CYS A 11 4.691 -14.512 -22.544 1.00 0.00 C ATOM 171 O CYS A 11 5.879 -14.595 -22.803 1.00 0.00 O ATOM 172 CB CYS A 11 4.234 -12.137 -22.480 1.00 0.00 C ATOM 173 SG CYS A 11 3.555 -10.597 -21.833 1.00 0.00 S ATOM 0 H CYS A 11 5.977 -13.166 -20.667 1.00 0.00 H new ATOM 0 HA CYS A 11 3.115 -13.564 -21.421 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.289 -11.959 -22.689 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.746 -12.325 -23.437 1.00 0.00 H new ATOM 178 N ASN A 12 3.795 -15.350 -22.963 1.00 0.00 N ATOM 179 CA ASN A 12 4.183 -16.508 -23.806 1.00 0.00 C ATOM 180 C ASN A 12 3.724 -16.161 -25.195 1.00 0.00 C ATOM 181 O ASN A 12 2.788 -16.728 -25.734 1.00 0.00 O ATOM 182 CB ASN A 12 3.512 -17.787 -23.342 1.00 0.00 C ATOM 183 CG ASN A 12 3.978 -18.944 -24.247 1.00 0.00 C ATOM 184 OD1 ASN A 12 5.140 -19.159 -24.539 1.00 0.00 O ATOM 185 ND2 ASN A 12 3.099 -19.750 -24.740 1.00 0.00 N ATOM 0 H ASN A 12 2.798 -15.283 -22.756 1.00 0.00 H new ATOM 0 HA ASN A 12 5.257 -16.687 -23.753 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.768 -17.993 -22.303 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.428 -17.684 -23.388 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.393 -20.520 -25.341 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.110 -19.617 -24.529 1.00 0.00 H new ATOM 192 N ARG A 13 4.450 -15.185 -25.677 1.00 0.00 N ATOM 193 CA ARG A 13 4.263 -14.601 -27.037 1.00 0.00 C ATOM 194 C ARG A 13 3.866 -15.664 -28.065 1.00 0.00 C ATOM 195 O ARG A 13 3.028 -15.407 -28.902 1.00 0.00 O ATOM 196 CB ARG A 13 5.576 -13.902 -27.458 1.00 0.00 C ATOM 197 CG ARG A 13 6.011 -12.831 -26.402 1.00 0.00 C ATOM 198 CD ARG A 13 4.845 -11.845 -26.089 1.00 0.00 C ATOM 199 NE ARG A 13 5.353 -10.757 -25.191 1.00 0.00 N ATOM 200 CZ ARG A 13 5.175 -9.506 -25.499 1.00 0.00 C ATOM 201 NH1 ARG A 13 6.018 -8.946 -26.312 1.00 0.00 N ATOM 202 NH2 ARG A 13 4.158 -8.893 -24.972 1.00 0.00 N ATOM 0 H ARG A 13 5.206 -14.748 -25.150 1.00 0.00 H new ATOM 0 HA ARG A 13 3.447 -13.879 -27.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.366 -14.645 -27.573 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.442 -13.426 -28.429 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.327 -13.328 -25.485 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.871 -12.275 -26.776 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.454 -11.419 -27.013 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.022 -12.375 -25.610 1.00 0.00 H new ATOM 0 HE ARG A 13 5.843 -11.000 -24.330 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.796 -9.486 -26.692 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.903 -7.966 -26.571 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.532 -9.393 -24.341 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.985 -7.912 -25.190 1.00 0.00 H new ATOM 216 N ARG A 14 4.485 -16.815 -27.960 1.00 0.00 N ATOM 217 CA ARG A 14 4.202 -17.959 -28.890 1.00 0.00 C ATOM 218 C ARG A 14 2.673 -18.145 -28.999 1.00 0.00 C ATOM 219 O ARG A 14 2.130 -18.317 -30.068 1.00 0.00 O ATOM 220 CB ARG A 14 4.901 -19.238 -28.318 1.00 0.00 C ATOM 221 CG ARG A 14 6.433 -18.969 -28.237 1.00 0.00 C ATOM 222 CD ARG A 14 7.227 -20.186 -27.708 1.00 0.00 C ATOM 223 NE ARG A 14 6.732 -20.562 -26.341 1.00 0.00 N ATOM 224 CZ ARG A 14 7.041 -21.709 -25.812 1.00 0.00 C ATOM 225 NH1 ARG A 14 6.642 -22.792 -26.411 1.00 0.00 N ATOM 226 NH2 ARG A 14 7.732 -21.677 -24.712 1.00 0.00 N ATOM 0 H ARG A 14 5.192 -17.016 -27.252 1.00 0.00 H new ATOM 0 HA ARG A 14 4.591 -17.767 -29.890 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.505 -19.476 -27.331 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.701 -20.097 -28.958 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.803 -18.701 -29.227 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.613 -18.113 -27.587 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.115 -21.029 -28.390 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.290 -19.948 -27.667 1.00 0.00 H new ATOM 0 HE ARG A 14 6.146 -19.909 -25.821 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.101 -22.728 -27.273 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.870 -23.705 -26.019 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.004 -20.781 -24.307 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.002 -22.547 -24.254 1.00 0.00 H new ATOM 240 N THR A 15 2.034 -18.106 -27.864 1.00 0.00 N ATOM 241 CA THR A 15 0.545 -18.258 -27.781 1.00 0.00 C ATOM 242 C THR A 15 -0.083 -16.884 -27.477 1.00 0.00 C ATOM 243 O THR A 15 -1.260 -16.777 -27.197 1.00 0.00 O ATOM 244 CB THR A 15 0.232 -19.251 -26.657 1.00 0.00 C ATOM 245 OG1 THR A 15 0.822 -18.728 -25.469 1.00 0.00 O ATOM 246 CG2 THR A 15 1.008 -20.526 -26.873 1.00 0.00 C ATOM 0 H THR A 15 2.491 -17.971 -26.962 1.00 0.00 H new ATOM 0 HA THR A 15 0.135 -18.628 -28.721 1.00 0.00 H new ATOM 0 HB THR A 15 -0.845 -19.412 -26.615 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.363 -17.942 -25.691 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.783 -21.229 -26.071 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.728 -20.965 -27.831 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.076 -20.306 -26.873 1.00 0.00 H new ATOM 254 N GLY A 16 0.769 -15.895 -27.556 1.00 0.00 N ATOM 255 CA GLY A 16 0.402 -14.465 -27.303 1.00 0.00 C ATOM 256 C GLY A 16 -0.509 -14.350 -26.102 1.00 0.00 C ATOM 257 O GLY A 16 -1.577 -13.773 -26.174 1.00 0.00 O ATOM 0 H GLY A 16 1.751 -16.026 -27.797 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.305 -13.877 -27.138 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.093 -14.051 -28.182 1.00 0.00 H new ATOM 261 N LYS A 17 -0.032 -14.910 -25.018 1.00 0.00 N ATOM 262 CA LYS A 17 -0.813 -14.884 -23.764 1.00 0.00 C ATOM 263 C LYS A 17 0.097 -14.460 -22.629 1.00 0.00 C ATOM 264 O LYS A 17 1.105 -15.081 -22.358 1.00 0.00 O ATOM 265 CB LYS A 17 -1.369 -16.277 -23.515 1.00 0.00 C ATOM 266 CG LYS A 17 -2.233 -16.289 -22.239 1.00 0.00 C ATOM 267 CD LYS A 17 -2.967 -17.655 -22.140 1.00 0.00 C ATOM 268 CE LYS A 17 -3.718 -17.770 -20.803 1.00 0.00 C ATOM 269 NZ LYS A 17 -4.609 -16.583 -20.622 1.00 0.00 N ATOM 0 H LYS A 17 0.869 -15.384 -24.957 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.639 -14.176 -23.833 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.966 -16.595 -24.369 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.551 -16.990 -23.415 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.608 -16.132 -21.360 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.956 -15.474 -22.266 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.669 -17.758 -22.968 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.247 -18.468 -22.230 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.308 -18.686 -20.784 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.007 -17.832 -19.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.479 -16.873 -20.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.117 -15.862 -20.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.852 -16.186 -21.552 1.00 0.00 H new ATOM 283 N CYS A 18 -0.290 -13.400 -22.003 1.00 0.00 N ATOM 284 CA CYS A 18 0.473 -12.844 -20.858 1.00 0.00 C ATOM 285 C CYS A 18 -0.321 -12.977 -19.554 1.00 0.00 C ATOM 286 O CYS A 18 -1.537 -13.014 -19.506 1.00 0.00 O ATOM 287 CB CYS A 18 0.747 -11.371 -21.071 1.00 0.00 C ATOM 288 SG CYS A 18 1.657 -10.745 -22.504 1.00 0.00 S ATOM 0 H CYS A 18 -1.131 -12.875 -22.242 1.00 0.00 H new ATOM 0 HA CYS A 18 1.405 -13.405 -20.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.222 -10.872 -21.075 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.281 -11.023 -20.187 1.00 0.00 H new ATOM 293 N GLN A 19 0.476 -13.036 -18.533 1.00 0.00 N ATOM 294 CA GLN A 19 0.058 -13.165 -17.118 1.00 0.00 C ATOM 295 C GLN A 19 1.197 -12.509 -16.346 1.00 0.00 C ATOM 296 O GLN A 19 2.188 -12.135 -16.936 1.00 0.00 O ATOM 297 CB GLN A 19 -0.069 -14.661 -16.807 1.00 0.00 C ATOM 298 CG GLN A 19 1.208 -15.424 -17.314 1.00 0.00 C ATOM 299 CD GLN A 19 0.912 -16.909 -17.508 1.00 0.00 C ATOM 300 OE1 GLN A 19 0.501 -17.597 -16.600 1.00 0.00 O ATOM 301 NE2 GLN A 19 1.097 -17.463 -18.667 1.00 0.00 N ATOM 0 H GLN A 19 1.490 -12.996 -18.638 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.897 -12.703 -16.870 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.189 -14.809 -15.734 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.960 -15.067 -17.287 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.546 -14.990 -18.255 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.019 -15.301 -16.596 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.442 -16.907 -19.449 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.897 -18.455 -18.796 1.00 0.00 H new ATOM 310 N ARG A 20 1.071 -12.364 -15.063 1.00 0.00 N ATOM 311 CA ARG A 20 2.110 -11.763 -14.261 1.00 0.00 C ATOM 312 C ARG A 20 2.430 -12.683 -13.102 1.00 0.00 C ATOM 313 O ARG A 20 1.529 -13.271 -12.535 1.00 0.00 O ATOM 314 CB ARG A 20 1.631 -10.420 -13.772 1.00 0.00 C ATOM 315 CG ARG A 20 0.231 -10.443 -13.114 1.00 0.00 C ATOM 316 CD ARG A 20 -0.806 -9.775 -14.029 1.00 0.00 C ATOM 317 NE ARG A 20 -0.342 -8.373 -14.325 1.00 0.00 N ATOM 318 CZ ARG A 20 -0.669 -7.762 -15.431 1.00 0.00 C ATOM 319 NH1 ARG A 20 -1.752 -8.124 -16.049 1.00 0.00 N ATOM 320 NH2 ARG A 20 0.111 -6.813 -15.863 1.00 0.00 N ATOM 0 H ARG A 20 0.248 -12.656 -14.536 1.00 0.00 H new ATOM 0 HA ARG A 20 3.017 -11.617 -14.848 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.351 -10.031 -13.052 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.613 -9.726 -14.612 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.065 -11.472 -12.911 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.265 -9.926 -12.155 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.917 -10.341 -14.954 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.783 -9.758 -13.546 1.00 0.00 H new ATOM 0 HE ARG A 20 0.243 -7.889 -13.644 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.330 -8.873 -15.669 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.025 -7.659 -16.915 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.951 -6.566 -15.340 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.118 -6.317 -16.724 1.00 0.00 H new ATOM 334 N MET A 21 3.695 -12.753 -12.818 1.00 0.00 N ATOM 335 CA MET A 21 4.188 -13.618 -11.695 1.00 0.00 C ATOM 336 C MET A 21 4.771 -12.752 -10.560 1.00 0.00 C ATOM 337 O MET A 21 5.097 -11.614 -10.851 1.00 0.00 O ATOM 338 CB MET A 21 5.284 -14.560 -12.224 1.00 0.00 C ATOM 339 CG MET A 21 4.785 -15.342 -13.455 1.00 0.00 C ATOM 340 SD MET A 21 3.339 -16.411 -13.250 1.00 0.00 S ATOM 341 CE MET A 21 4.198 -17.913 -12.712 1.00 0.00 C ATOM 342 OXT MET A 21 4.867 -13.278 -9.465 1.00 0.00 O ATOM 0 H MET A 21 4.425 -12.245 -13.317 1.00 0.00 H new ATOM 0 HA MET A 21 3.351 -14.196 -11.304 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.170 -13.983 -12.489 1.00 0.00 H new ATOM 0 HB3 MET A 21 5.580 -15.257 -11.440 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.559 -14.621 -14.240 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.608 -15.959 -13.816 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.470 -18.704 -12.531 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.894 -18.232 -13.488 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.748 -17.709 -11.793 1.00 0.00 H new TER 352 MET A 21