USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 150:sc= 0.798 (180deg=0.321) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -1.06 USER MOD Single : A 13 THR OG1 : rot 82:sc= 0.527 USER MOD Single : A 14 SER OG : rot -51:sc= 1.08 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.704 -10.461 18.837 1.00 0.00 N ATOM 2 CA MET A 1 3.245 -9.921 17.563 1.00 0.00 C ATOM 3 C MET A 1 2.261 -8.957 16.910 1.00 0.00 C ATOM 4 O MET A 1 1.197 -8.674 17.460 1.00 0.00 O ATOM 5 CB MET A 1 3.541 -11.092 16.624 1.00 0.00 C ATOM 6 CG MET A 1 4.816 -11.844 16.970 1.00 0.00 C ATOM 7 SD MET A 1 4.567 -13.072 18.266 1.00 0.00 S ATOM 8 CE MET A 1 6.229 -13.714 18.447 1.00 0.00 C ATOM 0 H1 MET A 1 3.082 -11.416 18.998 1.00 0.00 H new ATOM 0 H2 MET A 1 2.984 -9.841 19.624 1.00 0.00 H new ATOM 0 H3 MET A 1 1.666 -10.504 18.783 1.00 0.00 H new ATOM 0 HA MET A 1 4.159 -9.365 17.770 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.702 -11.787 16.648 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.616 -10.718 15.603 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.196 -12.337 16.076 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.577 -11.133 17.290 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.239 -14.486 19.216 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.559 -14.141 17.500 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.902 -12.906 18.735 1.00 0.00 H new ATOM 20 N ALA A 2 2.622 -8.456 15.734 1.00 0.00 N ATOM 21 CA ALA A 2 1.770 -7.525 15.005 1.00 0.00 C ATOM 22 C ALA A 2 0.793 -8.268 14.098 1.00 0.00 C ATOM 23 O ALA A 2 1.113 -9.330 13.565 1.00 0.00 O ATOM 24 CB ALA A 2 2.619 -6.559 14.191 1.00 0.00 C ATOM 0 H ALA A 2 3.500 -8.679 15.265 1.00 0.00 H new ATOM 0 HA ALA A 2 1.189 -6.957 15.732 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.970 -5.869 13.652 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.271 -5.996 14.859 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.225 -7.119 13.479 1.00 0.00 H new ATOM 30 N PRO A 3 -0.419 -7.716 13.908 1.00 0.00 N ATOM 31 CA PRO A 3 -1.443 -8.333 13.060 1.00 0.00 C ATOM 32 C PRO A 3 -1.112 -8.218 11.576 1.00 0.00 C ATOM 33 O PRO A 3 -0.387 -7.312 11.157 1.00 0.00 O ATOM 34 CB PRO A 3 -2.702 -7.532 13.391 1.00 0.00 C ATOM 35 CG PRO A 3 -2.200 -6.198 13.818 1.00 0.00 C ATOM 36 CD PRO A 3 -0.885 -6.449 14.506 1.00 0.00 C ATOM 0 HA PRO A 3 -1.539 -9.403 13.247 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.358 -7.449 12.524 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.279 -8.010 14.183 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.072 -5.537 12.961 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.906 -5.713 14.492 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.178 -5.638 14.329 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.007 -6.536 15.586 1.00 0.00 H new ATOM 44 N ARG A 4 -1.645 -9.142 10.781 1.00 0.00 N ATOM 45 CA ARG A 4 -1.399 -9.141 9.344 1.00 0.00 C ATOM 46 C ARG A 4 -2.210 -8.080 8.623 1.00 0.00 C ATOM 47 O ARG A 4 -2.141 -7.939 7.403 1.00 0.00 O ATOM 48 CB ARG A 4 -1.699 -10.510 8.753 1.00 0.00 C ATOM 49 CG ARG A 4 -3.014 -11.105 9.227 1.00 0.00 C ATOM 50 CD ARG A 4 -3.474 -12.235 8.318 1.00 0.00 C ATOM 51 NE ARG A 4 -3.192 -13.548 8.893 1.00 0.00 N ATOM 52 CZ ARG A 4 -3.883 -14.080 9.898 1.00 0.00 C ATOM 53 NH1 ARG A 4 -4.897 -13.418 10.440 1.00 0.00 N ATOM 54 NH2 ARG A 4 -3.559 -15.280 10.362 1.00 0.00 N ATOM 0 H ARG A 4 -2.248 -9.898 11.107 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.345 -8.905 9.201 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.717 -10.431 7.666 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.888 -11.192 9.009 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.900 -11.479 10.245 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.777 -10.327 9.257 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.545 -12.141 8.136 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.978 -12.148 7.352 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.421 -14.088 8.501 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.151 -12.496 10.087 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.423 -13.832 11.210 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.781 -15.794 9.948 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.088 -15.689 11.132 1.00 0.00 H new ATOM 68 N GLY A 5 -2.966 -7.321 9.411 1.00 0.00 N ATOM 69 CA GLY A 5 -3.783 -6.255 8.875 1.00 0.00 C ATOM 70 C GLY A 5 -2.955 -5.035 8.548 1.00 0.00 C ATOM 71 O GLY A 5 -3.077 -4.457 7.469 1.00 0.00 O ATOM 0 H GLY A 5 -3.025 -7.430 10.423 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.292 -6.602 7.976 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.556 -5.989 9.596 1.00 0.00 H new ATOM 75 N PHE A 6 -2.095 -4.656 9.484 1.00 0.00 N ATOM 76 CA PHE A 6 -1.217 -3.510 9.302 1.00 0.00 C ATOM 77 C PHE A 6 0.060 -3.940 8.593 1.00 0.00 C ATOM 78 O PHE A 6 0.650 -3.174 7.830 1.00 0.00 O ATOM 79 CB PHE A 6 -0.880 -2.874 10.652 1.00 0.00 C ATOM 80 CG PHE A 6 -0.146 -1.568 10.534 1.00 0.00 C ATOM 81 CD1 PHE A 6 1.202 -1.543 10.215 1.00 0.00 C ATOM 82 CD2 PHE A 6 -0.805 -0.367 10.743 1.00 0.00 C ATOM 83 CE1 PHE A 6 1.880 -0.344 10.107 1.00 0.00 C ATOM 84 CE2 PHE A 6 -0.132 0.835 10.636 1.00 0.00 C ATOM 85 CZ PHE A 6 1.212 0.847 10.317 1.00 0.00 C ATOM 0 H PHE A 6 -1.987 -5.129 10.381 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.732 -2.770 8.689 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.803 -2.714 11.209 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.274 -3.571 11.232 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.729 -2.471 10.049 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.856 -0.371 10.992 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.931 -0.338 9.859 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.656 1.765 10.802 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.740 1.786 10.232 1.00 0.00 H new ATOM 95 N SER A 7 0.479 -5.179 8.845 1.00 0.00 N ATOM 96 CA SER A 7 1.684 -5.718 8.226 1.00 0.00 C ATOM 97 C SER A 7 1.488 -5.888 6.723 1.00 0.00 C ATOM 98 O SER A 7 2.411 -5.672 5.939 1.00 0.00 O ATOM 99 CB SER A 7 2.051 -7.061 8.861 1.00 0.00 C ATOM 100 OG SER A 7 2.979 -7.769 8.057 1.00 0.00 O ATOM 0 H SER A 7 0.001 -5.826 9.473 1.00 0.00 H new ATOM 0 HA SER A 7 2.498 -5.013 8.392 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.476 -6.895 9.851 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.151 -7.661 8.997 1.00 0.00 H new ATOM 0 HG SER A 7 3.198 -8.623 8.485 1.00 0.00 H new ATOM 106 N CYS A 8 0.278 -6.276 6.326 1.00 0.00 N ATOM 107 CA CYS A 8 -0.035 -6.472 4.916 1.00 0.00 C ATOM 108 C CYS A 8 -0.510 -5.171 4.275 1.00 0.00 C ATOM 109 O CYS A 8 -0.299 -4.940 3.085 1.00 0.00 O ATOM 110 CB CYS A 8 -1.106 -7.553 4.753 1.00 0.00 C ATOM 111 SG CYS A 8 -0.591 -9.194 5.309 1.00 0.00 S ATOM 0 H CYS A 8 -0.499 -6.460 6.961 1.00 0.00 H new ATOM 0 HA CYS A 8 0.876 -6.793 4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.995 -7.255 5.309 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.392 -7.610 3.703 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.565 -10.037 5.133 1.00 0.00 H new ATOM 117 N LEU A 9 -1.155 -4.326 5.074 1.00 0.00 N ATOM 118 CA LEU A 9 -1.662 -3.049 4.582 1.00 0.00 C ATOM 119 C LEU A 9 -0.524 -2.158 4.093 1.00 0.00 C ATOM 120 O LEU A 9 -0.672 -1.432 3.109 1.00 0.00 O ATOM 121 CB LEU A 9 -2.451 -2.333 5.681 1.00 0.00 C ATOM 122 CG LEU A 9 -3.958 -2.595 5.671 1.00 0.00 C ATOM 123 CD1 LEU A 9 -4.606 -2.040 6.931 1.00 0.00 C ATOM 124 CD2 LEU A 9 -4.596 -1.988 4.431 1.00 0.00 C ATOM 0 H LEU A 9 -1.339 -4.502 6.062 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.324 -3.251 3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.052 -2.635 6.649 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.283 -1.260 5.587 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.119 -3.673 5.649 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.678 -2.236 6.905 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.170 -2.521 7.807 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.435 -0.965 6.985 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.668 -2.184 4.440 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.424 -0.912 4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.154 -2.433 3.540 1.00 0.00 H new ATOM 136 N LEU A 10 0.610 -2.217 4.785 1.00 0.00 N ATOM 137 CA LEU A 10 1.771 -1.412 4.417 1.00 0.00 C ATOM 138 C LEU A 10 2.213 -1.713 2.989 1.00 0.00 C ATOM 139 O LEU A 10 2.742 -0.843 2.297 1.00 0.00 O ATOM 140 CB LEU A 10 2.925 -1.668 5.390 1.00 0.00 C ATOM 141 CG LEU A 10 3.566 -3.053 5.287 1.00 0.00 C ATOM 142 CD1 LEU A 10 4.763 -3.019 4.349 1.00 0.00 C ATOM 143 CD2 LEU A 10 3.982 -3.552 6.664 1.00 0.00 C ATOM 0 H LEU A 10 0.750 -2.812 5.602 1.00 0.00 H new ATOM 0 HA LEU A 10 1.486 -0.361 4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.695 -0.915 5.222 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.559 -1.529 6.407 1.00 0.00 H new ATOM 0 HG LEU A 10 2.828 -3.744 4.878 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.206 -4.013 4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.439 -2.705 3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.503 -2.315 4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.436 -4.539 6.572 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.703 -2.860 7.099 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.105 -3.615 7.308 1.00 0.00 H new ATOM 155 N LEU A 11 1.991 -2.949 2.552 1.00 0.00 N ATOM 156 CA LEU A 11 2.365 -3.361 1.205 1.00 0.00 C ATOM 157 C LEU A 11 1.226 -3.107 0.223 1.00 0.00 C ATOM 158 O LEU A 11 1.445 -2.632 -0.891 1.00 0.00 O ATOM 159 CB LEU A 11 2.746 -4.843 1.189 1.00 0.00 C ATOM 160 CG LEU A 11 4.106 -5.170 1.809 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.391 -6.660 1.718 1.00 0.00 C ATOM 162 CD2 LEU A 11 5.206 -4.372 1.126 1.00 0.00 C ATOM 0 H LEU A 11 1.554 -3.682 3.111 1.00 0.00 H new ATOM 0 HA LEU A 11 3.226 -2.768 0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.978 -5.406 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.741 -5.192 0.157 1.00 0.00 H new ATOM 0 HG LEU A 11 4.081 -4.891 2.862 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.363 -6.873 2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.618 -7.212 2.253 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.397 -6.966 0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.167 -4.616 1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.231 -4.621 0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.009 -3.306 1.244 1.00 0.00 H new ATOM 174 N LEU A 12 0.007 -3.425 0.648 1.00 0.00 N ATOM 175 CA LEU A 12 -1.170 -3.228 -0.191 1.00 0.00 C ATOM 176 C LEU A 12 -1.458 -1.744 -0.388 1.00 0.00 C ATOM 177 O LEU A 12 -2.013 -1.340 -1.411 1.00 0.00 O ATOM 178 CB LEU A 12 -2.386 -3.917 0.433 1.00 0.00 C ATOM 179 CG LEU A 12 -3.358 -4.546 -0.566 1.00 0.00 C ATOM 180 CD1 LEU A 12 -4.010 -5.783 0.030 1.00 0.00 C ATOM 181 CD2 LEU A 12 -4.413 -3.535 -0.989 1.00 0.00 C ATOM 0 H LEU A 12 -0.191 -3.820 1.567 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.968 -3.672 -1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.035 -4.693 1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.929 -3.188 1.034 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.797 -4.848 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.698 -6.217 -0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.241 -6.513 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.559 -5.507 0.931 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.097 -3.999 -1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.970 -3.203 -0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.929 -2.678 -1.457 1.00 0.00 H new ATOM 193 N THR A 13 -1.075 -0.935 0.595 1.00 0.00 N ATOM 194 CA THR A 13 -1.291 0.505 0.527 1.00 0.00 C ATOM 195 C THR A 13 -0.030 1.224 0.057 1.00 0.00 C ATOM 196 O THR A 13 0.207 2.379 0.413 1.00 0.00 O ATOM 197 CB THR A 13 -1.717 1.042 1.895 1.00 0.00 C ATOM 198 OG1 THR A 13 -2.800 0.269 2.427 1.00 0.00 O ATOM 199 CG2 THR A 13 -2.146 2.488 1.786 1.00 0.00 C ATOM 0 H THR A 13 -0.614 -1.253 1.448 1.00 0.00 H new ATOM 0 HA THR A 13 -2.085 0.694 -0.195 1.00 0.00 H new ATOM 0 HB THR A 13 -0.860 0.968 2.565 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.447 -0.546 2.842 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.446 2.854 2.768 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.315 3.087 1.414 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.987 2.567 1.097 1.00 0.00 H new ATOM 207 N SER A 14 0.776 0.534 -0.744 1.00 0.00 N ATOM 208 CA SER A 14 2.012 1.108 -1.262 1.00 0.00 C ATOM 209 C SER A 14 2.132 0.878 -2.765 1.00 0.00 C ATOM 210 O SER A 14 2.461 1.794 -3.519 1.00 0.00 O ATOM 211 CB SER A 14 3.220 0.504 -0.545 1.00 0.00 C ATOM 212 OG SER A 14 3.444 -0.832 -0.959 1.00 0.00 O ATOM 0 H SER A 14 0.595 -0.423 -1.048 1.00 0.00 H new ATOM 0 HA SER A 14 1.988 2.182 -1.078 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.106 1.105 -0.750 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.058 0.532 0.533 1.00 0.00 H new ATOM 0 HG SER A 14 2.611 -1.342 -0.883 1.00 0.00 H new ATOM 218 N GLU A 15 1.862 -0.350 -3.194 1.00 0.00 N ATOM 219 CA GLU A 15 1.939 -0.702 -4.607 1.00 0.00 C ATOM 220 C GLU A 15 0.662 -0.300 -5.341 1.00 0.00 C ATOM 221 O GLU A 15 0.688 -0.003 -6.535 1.00 0.00 O ATOM 222 CB GLU A 15 2.181 -2.203 -4.768 1.00 0.00 C ATOM 223 CG GLU A 15 3.433 -2.697 -4.061 1.00 0.00 C ATOM 224 CD GLU A 15 4.706 -2.199 -4.714 1.00 0.00 C ATOM 225 OE1 GLU A 15 5.048 -2.700 -5.805 1.00 0.00 O ATOM 226 OE2 GLU A 15 5.361 -1.307 -4.134 1.00 0.00 O ATOM 0 H GLU A 15 1.588 -1.119 -2.583 1.00 0.00 H new ATOM 0 HA GLU A 15 2.775 -0.156 -5.045 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.318 -2.745 -4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.256 -2.439 -5.830 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.411 -2.371 -3.021 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.435 -3.787 -4.053 1.00 0.00 H new ATOM 233 N ILE A 16 -0.454 -0.293 -4.618 1.00 0.00 N ATOM 234 CA ILE A 16 -1.740 0.071 -5.200 1.00 0.00 C ATOM 235 C ILE A 16 -1.869 1.584 -5.361 1.00 0.00 C ATOM 236 O ILE A 16 -2.638 2.064 -6.192 1.00 0.00 O ATOM 237 CB ILE A 16 -2.910 -0.443 -4.340 1.00 0.00 C ATOM 238 CG1 ILE A 16 -2.710 -1.922 -4.001 1.00 0.00 C ATOM 239 CG2 ILE A 16 -4.232 -0.234 -5.064 1.00 0.00 C ATOM 240 CD1 ILE A 16 -2.747 -2.831 -5.210 1.00 0.00 C ATOM 0 H ILE A 16 -0.493 -0.535 -3.628 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.784 -0.399 -6.183 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.935 0.124 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.753 -2.044 -3.495 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.484 -2.233 -3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.049 -0.602 -4.443 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.376 0.829 -5.260 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.220 -0.778 -6.008 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.598 -3.863 -4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.714 -2.739 -5.705 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.956 -2.547 -5.903 1.00 0.00 H new ATOM 252 N ASP A 17 -1.115 2.331 -4.560 1.00 0.00 N ATOM 253 CA ASP A 17 -1.150 3.788 -4.615 1.00 0.00 C ATOM 254 C ASP A 17 0.002 4.333 -5.448 1.00 0.00 C ATOM 255 O ASP A 17 0.459 5.456 -5.242 1.00 0.00 O ATOM 256 CB ASP A 17 -1.090 4.361 -3.204 1.00 0.00 C ATOM 257 CG ASP A 17 -1.961 5.590 -3.038 1.00 0.00 C ATOM 258 OD1 ASP A 17 -3.194 5.432 -2.915 1.00 0.00 O ATOM 259 OD2 ASP A 17 -1.410 6.712 -3.031 1.00 0.00 O ATOM 0 H ASP A 17 -0.472 1.951 -3.865 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.084 4.090 -5.089 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.405 3.598 -2.492 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.058 4.616 -2.963 1.00 0.00 H new ATOM 264 N LEU A 18 0.465 3.524 -6.388 1.00 0.00 N ATOM 265 CA LEU A 18 1.567 3.912 -7.263 1.00 0.00 C ATOM 266 C LEU A 18 1.125 4.972 -8.271 1.00 0.00 C ATOM 267 O LEU A 18 1.708 6.054 -8.338 1.00 0.00 O ATOM 268 CB LEU A 18 2.120 2.689 -7.998 1.00 0.00 C ATOM 269 CG LEU A 18 3.049 1.800 -7.171 1.00 0.00 C ATOM 270 CD1 LEU A 18 3.635 0.693 -8.034 1.00 0.00 C ATOM 271 CD2 LEU A 18 4.158 2.627 -6.538 1.00 0.00 C ATOM 0 H LEU A 18 0.095 2.591 -6.567 1.00 0.00 H new ATOM 0 HA LEU A 18 2.353 4.340 -6.641 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.282 2.086 -8.348 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.660 3.029 -8.882 1.00 0.00 H new ATOM 0 HG LEU A 18 2.465 1.342 -6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.294 0.070 -7.429 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.828 0.082 -8.439 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.203 1.133 -8.854 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.809 1.976 -5.954 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.740 3.114 -7.320 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.721 3.383 -5.886 1.00 0.00 H new ATOM 283 N PRO A 19 0.087 4.678 -9.078 1.00 0.00 N ATOM 284 CA PRO A 19 -0.416 5.619 -10.083 1.00 0.00 C ATOM 285 C PRO A 19 -1.085 6.837 -9.457 1.00 0.00 C ATOM 286 O PRO A 19 -0.727 7.976 -9.753 1.00 0.00 O ATOM 287 CB PRO A 19 -1.436 4.797 -10.875 1.00 0.00 C ATOM 288 CG PRO A 19 -1.854 3.702 -9.954 1.00 0.00 C ATOM 289 CD PRO A 19 -0.669 3.410 -9.075 1.00 0.00 C ATOM 0 HA PRO A 19 0.391 6.021 -10.696 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.288 5.408 -11.173 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.996 4.397 -11.788 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.715 4.004 -9.357 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.150 2.815 -10.514 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.977 3.129 -8.068 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.072 2.587 -9.467 1.00 0.00 H new ATOM 297 N VAL A 20 -2.060 6.586 -8.591 1.00 0.00 N ATOM 298 CA VAL A 20 -2.786 7.659 -7.918 1.00 0.00 C ATOM 299 C VAL A 20 -1.827 8.658 -7.275 1.00 0.00 C ATOM 300 O VAL A 20 -2.135 9.845 -7.162 1.00 0.00 O ATOM 301 CB VAL A 20 -3.736 7.102 -6.839 1.00 0.00 C ATOM 302 CG1 VAL A 20 -2.954 6.365 -5.762 1.00 0.00 C ATOM 303 CG2 VAL A 20 -4.571 8.220 -6.231 1.00 0.00 C ATOM 0 H VAL A 20 -2.367 5.647 -8.337 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.374 8.170 -8.680 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.413 6.391 -7.313 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.644 5.980 -5.011 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.408 5.536 -6.212 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.249 7.050 -5.291 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.235 7.807 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.912 8.959 -5.774 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.164 8.697 -7.011 1.00 0.00 H new ATOM 313 N LYS A 21 -0.663 8.171 -6.858 1.00 0.00 N ATOM 314 CA LYS A 21 0.341 9.020 -6.229 1.00 0.00 C ATOM 315 C LYS A 21 -0.224 9.711 -4.991 1.00 0.00 C ATOM 316 O LYS A 21 -1.356 9.450 -4.585 1.00 0.00 O ATOM 317 CB LYS A 21 0.851 10.066 -7.223 1.00 0.00 C ATOM 318 CG LYS A 21 2.166 9.685 -7.886 1.00 0.00 C ATOM 319 CD LYS A 21 1.949 9.168 -9.299 1.00 0.00 C ATOM 320 CE LYS A 21 3.044 9.644 -10.239 1.00 0.00 C ATOM 321 NZ LYS A 21 2.687 9.421 -11.668 1.00 0.00 N ATOM 0 H LYS A 21 -0.392 7.192 -6.945 1.00 0.00 H new ATOM 0 HA LYS A 21 1.172 8.386 -5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.096 10.221 -7.994 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.977 11.017 -6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.826 10.552 -7.912 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.667 8.921 -7.291 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.924 8.078 -9.289 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.980 9.506 -9.667 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.229 10.705 -10.073 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.972 9.119 -10.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.460 9.759 -12.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.535 8.406 -11.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.816 9.942 -11.894 1.00 0.00 H new ATOM 335 N ARG A 22 0.574 10.592 -4.397 1.00 0.00 N ATOM 336 CA ARG A 22 0.154 11.322 -3.205 1.00 0.00 C ATOM 337 C ARG A 22 0.432 12.814 -3.355 1.00 0.00 C ATOM 338 O ARG A 22 -0.421 13.648 -3.051 1.00 0.00 O ATOM 339 CB ARG A 22 0.874 10.778 -1.970 1.00 0.00 C ATOM 340 CG ARG A 22 0.252 9.507 -1.414 1.00 0.00 C ATOM 341 CD ARG A 22 0.374 9.444 0.100 1.00 0.00 C ATOM 342 NE ARG A 22 -0.292 8.267 0.655 1.00 0.00 N ATOM 343 CZ ARG A 22 0.233 7.045 0.645 1.00 0.00 C ATOM 344 NH1 ARG A 22 1.429 6.833 0.111 1.00 0.00 N ATOM 345 NH2 ARG A 22 -0.440 6.030 1.170 1.00 0.00 N ATOM 0 H ARG A 22 1.514 10.818 -4.721 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.920 11.182 -3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.916 10.582 -2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.874 11.543 -1.193 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.799 9.461 -1.698 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.740 8.638 -1.856 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.428 9.429 0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.058 10.344 0.536 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.214 8.390 1.075 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.951 7.610 -0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.826 5.894 0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.360 6.187 1.581 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.037 5.093 1.162 1.00 0.00 H new ATOM 359 N ARG A 23 1.630 13.143 -3.827 1.00 0.00 N ATOM 360 CA ARG A 23 2.020 14.536 -4.018 1.00 0.00 C ATOM 361 C ARG A 23 3.377 14.632 -4.708 1.00 0.00 C ATOM 362 O ARG A 23 3.524 15.327 -5.714 1.00 0.00 O ATOM 363 CB ARG A 23 2.067 15.262 -2.672 1.00 0.00 C ATOM 364 CG ARG A 23 2.321 16.755 -2.797 1.00 0.00 C ATOM 365 CD ARG A 23 1.141 17.469 -3.437 1.00 0.00 C ATOM 366 NE ARG A 23 -0.042 17.445 -2.582 1.00 0.00 N ATOM 367 CZ ARG A 23 -1.229 17.927 -2.944 1.00 0.00 C ATOM 368 NH1 ARG A 23 -1.394 18.471 -4.143 1.00 0.00 N ATOM 369 NH2 ARG A 23 -2.253 17.865 -2.104 1.00 0.00 N ATOM 0 H ARG A 23 2.347 12.465 -4.084 1.00 0.00 H new ATOM 0 HA ARG A 23 1.275 15.012 -4.655 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.123 15.105 -2.150 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.850 14.819 -2.056 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.511 17.177 -1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.217 16.924 -3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.414 18.503 -3.649 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.907 16.999 -4.392 1.00 0.00 H new ATOM 0 HE ARG A 23 0.046 17.035 -1.652 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.609 18.521 -4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.306 18.839 -4.415 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.131 17.448 -1.181 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.163 18.234 -2.381 1.00 0.00 H new ATOM 383 N ALA A 24 4.365 13.930 -4.163 1.00 0.00 N ATOM 384 CA ALA A 24 5.709 13.937 -4.726 1.00 0.00 C ATOM 385 C ALA A 24 6.295 15.345 -4.731 1.00 0.00 C ATOM 386 O ALA A 24 7.417 15.553 -4.274 1.00 0.00 O ATOM 387 CB ALA A 24 5.693 13.365 -6.135 1.00 0.00 C ATOM 0 H ALA A 24 4.259 13.349 -3.331 1.00 0.00 H new ATOM 0 HA ALA A 24 6.343 13.311 -4.098 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.703 13.376 -6.544 1.00 0.00 H new ATOM 0 HB2 ALA A 24 5.324 12.340 -6.107 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.040 13.969 -6.765 1.00 0.00 H new TER 393 ALA A 24