USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 211 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 3 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.011) USER MOD Single : A 8 SER OG : rot 180:sc= -0.127 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00905 X(o=-0.0091,f=-0.17) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -2.89! C(o=-2.9!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.373 -3.666 0.661 1.00 0.00 N ATOM 14 CA CYS A 2 12.128 -2.967 1.093 1.00 0.00 C ATOM 15 C CYS A 2 11.493 -3.703 2.278 1.00 0.00 C ATOM 16 O CYS A 2 11.546 -4.913 2.370 1.00 0.00 O ATOM 17 CB CYS A 2 11.207 -2.995 -0.133 1.00 0.00 C ATOM 18 SG CYS A 2 10.467 -4.640 -0.322 1.00 0.00 S ATOM 0 HA CYS A 2 12.318 -1.947 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.423 -2.246 -0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.773 -2.738 -1.028 1.00 0.00 H new ATOM 23 N ASN A 3 10.895 -2.982 3.188 1.00 0.00 N ATOM 24 CA ASN A 3 10.262 -3.644 4.364 1.00 0.00 C ATOM 25 C ASN A 3 8.749 -3.413 4.352 1.00 0.00 C ATOM 26 O ASN A 3 8.260 -2.466 3.769 1.00 0.00 O ATOM 27 CB ASN A 3 10.893 -2.972 5.583 1.00 0.00 C ATOM 28 CG ASN A 3 11.877 -3.938 6.245 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.967 -3.997 7.455 1.00 0.00 O ATOM 30 ND2 ASN A 3 12.625 -4.703 5.497 1.00 0.00 N ATOM 0 H ASN A 3 10.818 -1.965 3.168 1.00 0.00 H new ATOM 0 HA ASN A 3 10.419 -4.723 4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.409 -2.060 5.283 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.119 -2.681 6.293 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.285 -5.350 5.929 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.550 -4.654 4.481 1.00 0.00 H new ATOM 37 N ASP A 4 8.003 -4.271 4.995 1.00 0.00 N ATOM 38 CA ASP A 4 6.522 -4.095 5.024 1.00 0.00 C ATOM 39 C ASP A 4 6.167 -2.775 5.711 1.00 0.00 C ATOM 40 O ASP A 4 5.218 -2.110 5.349 1.00 0.00 O ATOM 41 CB ASP A 4 5.997 -5.283 5.831 1.00 0.00 C ATOM 42 CG ASP A 4 6.009 -6.538 4.958 1.00 0.00 C ATOM 43 OD1 ASP A 4 6.592 -6.485 3.887 1.00 0.00 O ATOM 44 OD2 ASP A 4 5.432 -7.531 5.372 1.00 0.00 O ATOM 0 H ASP A 4 8.354 -5.084 5.500 1.00 0.00 H new ATOM 0 HA ASP A 4 6.087 -4.062 4.025 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.615 -5.437 6.716 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.985 -5.080 6.180 1.00 0.00 H new ATOM 49 N ARG A 5 6.929 -2.388 6.697 1.00 0.00 N ATOM 50 CA ARG A 5 6.643 -1.109 7.406 1.00 0.00 C ATOM 51 C ARG A 5 7.167 0.071 6.582 1.00 0.00 C ATOM 52 O ARG A 5 6.550 1.114 6.507 1.00 0.00 O ATOM 53 CB ARG A 5 7.397 -1.216 8.733 1.00 0.00 C ATOM 54 CG ARG A 5 6.667 -0.407 9.805 1.00 0.00 C ATOM 55 CD ARG A 5 7.440 -0.494 11.123 1.00 0.00 C ATOM 56 NE ARG A 5 6.686 0.375 12.069 1.00 0.00 N ATOM 57 CZ ARG A 5 7.223 0.729 13.206 1.00 0.00 C ATOM 58 NH1 ARG A 5 8.428 0.329 13.517 1.00 0.00 N ATOM 59 NH2 ARG A 5 6.556 1.488 14.033 1.00 0.00 N ATOM 0 H ARG A 5 7.739 -2.903 7.043 1.00 0.00 H new ATOM 0 HA ARG A 5 5.576 -0.945 7.558 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.470 -2.260 9.038 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.416 -0.846 8.615 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.576 0.633 9.492 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.655 -0.789 9.938 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.490 -1.521 11.484 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.467 -0.148 11.002 1.00 0.00 H new ATOM 0 HE ARG A 5 5.748 0.695 11.828 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.952 -0.261 12.871 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.844 0.607 14.406 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.617 1.804 13.791 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.974 1.765 14.921 1.00 0.00 H new ATOM 73 N ASP A 6 8.303 -0.093 5.958 1.00 0.00 N ATOM 74 CA ASP A 6 8.871 1.012 5.135 1.00 0.00 C ATOM 75 C ASP A 6 8.174 1.065 3.773 1.00 0.00 C ATOM 76 O ASP A 6 8.314 2.014 3.030 1.00 0.00 O ATOM 77 CB ASP A 6 10.349 0.663 4.969 1.00 0.00 C ATOM 78 CG ASP A 6 11.059 1.787 4.214 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.807 2.938 4.530 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.844 1.478 3.332 1.00 0.00 O ATOM 0 H ASP A 6 8.862 -0.946 5.983 1.00 0.00 H new ATOM 0 HA ASP A 6 8.734 1.988 5.601 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.811 0.519 5.946 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.453 -0.276 4.425 1.00 0.00 H new ATOM 85 N CYS A 7 7.424 0.051 3.443 1.00 0.00 N ATOM 86 CA CYS A 7 6.717 0.041 2.130 1.00 0.00 C ATOM 87 C CYS A 7 5.279 0.537 2.301 1.00 0.00 C ATOM 88 O CYS A 7 4.733 1.196 1.440 1.00 0.00 O ATOM 89 CB CYS A 7 6.729 -1.421 1.684 1.00 0.00 C ATOM 90 SG CYS A 7 5.706 -1.605 0.203 1.00 0.00 S ATOM 0 H CYS A 7 7.269 -0.772 4.025 1.00 0.00 H new ATOM 0 HA CYS A 7 7.194 0.694 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.750 -1.741 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.351 -2.060 2.482 1.00 0.00 H new ATOM 95 N SER A 8 4.662 0.223 3.408 1.00 0.00 N ATOM 96 CA SER A 8 3.261 0.673 3.634 1.00 0.00 C ATOM 97 C SER A 8 3.238 2.147 4.048 1.00 0.00 C ATOM 98 O SER A 8 2.347 2.889 3.684 1.00 0.00 O ATOM 99 CB SER A 8 2.742 -0.208 4.768 1.00 0.00 C ATOM 100 OG SER A 8 3.155 0.337 6.014 1.00 0.00 O ATOM 0 H SER A 8 5.069 -0.326 4.165 1.00 0.00 H new ATOM 0 HA SER A 8 2.650 0.586 2.736 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.654 -0.269 4.728 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.123 -1.223 4.658 1.00 0.00 H new ATOM 0 HG SER A 8 2.822 -0.226 6.744 1.00 0.00 H new ATOM 106 N LEU A 9 4.209 2.577 4.807 1.00 0.00 N ATOM 107 CA LEU A 9 4.236 4.004 5.240 1.00 0.00 C ATOM 108 C LEU A 9 4.135 4.929 4.026 1.00 0.00 C ATOM 109 O LEU A 9 3.396 5.894 4.029 1.00 0.00 O ATOM 110 CB LEU A 9 5.584 4.178 5.941 1.00 0.00 C ATOM 111 CG LEU A 9 5.416 3.908 7.437 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.788 3.680 8.074 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.742 5.112 8.099 1.00 0.00 C ATOM 0 H LEU A 9 4.982 2.004 5.145 1.00 0.00 H new ATOM 0 HA LEU A 9 3.401 4.253 5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.318 3.493 5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.961 5.188 5.782 1.00 0.00 H new ATOM 0 HG LEU A 9 4.799 3.021 7.578 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.667 3.488 9.140 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.270 2.823 7.603 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.406 4.567 7.933 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.622 4.921 9.165 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.360 5.999 7.957 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.764 5.275 7.647 1.00 0.00 H new ATOM 125 N ASP A 10 4.868 4.643 2.984 1.00 0.00 N ATOM 126 CA ASP A 10 4.808 5.506 1.771 1.00 0.00 C ATOM 127 C ASP A 10 3.479 5.295 1.040 1.00 0.00 C ATOM 128 O ASP A 10 2.947 6.198 0.425 1.00 0.00 O ATOM 129 CB ASP A 10 5.977 5.050 0.899 1.00 0.00 C ATOM 130 CG ASP A 10 5.975 5.839 -0.412 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.577 6.991 -0.387 1.00 0.00 O ATOM 132 OD2 ASP A 10 6.373 5.276 -1.420 1.00 0.00 O ATOM 0 H ASP A 10 5.505 3.849 2.921 1.00 0.00 H new ATOM 0 HA ASP A 10 4.873 6.566 2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.919 5.203 1.426 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.896 3.983 0.693 1.00 0.00 H new ATOM 137 N CYS A 11 2.941 4.109 1.102 1.00 0.00 N ATOM 138 CA CYS A 11 1.646 3.839 0.411 1.00 0.00 C ATOM 139 C CYS A 11 0.517 4.634 1.073 1.00 0.00 C ATOM 140 O CYS A 11 -0.370 5.138 0.414 1.00 0.00 O ATOM 141 CB CYS A 11 1.416 2.337 0.578 1.00 0.00 C ATOM 142 SG CYS A 11 2.505 1.433 -0.549 1.00 0.00 S ATOM 0 H CYS A 11 3.341 3.314 1.601 1.00 0.00 H new ATOM 0 HA CYS A 11 1.667 4.134 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.613 2.040 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.375 2.092 0.370 1.00 0.00 H new ATOM 147 N ILE A 12 0.543 4.750 2.373 1.00 0.00 N ATOM 148 CA ILE A 12 -0.529 5.512 3.074 1.00 0.00 C ATOM 149 C ILE A 12 -0.371 7.011 2.805 1.00 0.00 C ATOM 150 O ILE A 12 -1.327 7.702 2.511 1.00 0.00 O ATOM 151 CB ILE A 12 -0.324 5.209 4.559 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.670 3.744 4.832 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.234 6.110 5.397 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.689 3.498 6.342 1.00 0.00 C ATOM 0 H ILE A 12 1.259 4.350 2.979 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.526 5.231 2.735 1.00 0.00 H new ATOM 0 HB ILE A 12 0.716 5.395 4.826 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.642 3.502 4.401 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.062 3.091 4.355 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.087 5.893 6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.990 7.155 5.204 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.275 5.925 5.130 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.935 2.454 6.538 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.292 3.724 6.760 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.437 4.141 6.806 1.00 0.00 H new ATOM 166 N MET A 13 0.826 7.519 2.902 1.00 0.00 N ATOM 167 CA MET A 13 1.043 8.971 2.650 1.00 0.00 C ATOM 168 C MET A 13 0.706 9.309 1.195 1.00 0.00 C ATOM 169 O MET A 13 0.302 10.410 0.881 1.00 0.00 O ATOM 170 CB MET A 13 2.528 9.205 2.928 1.00 0.00 C ATOM 171 CG MET A 13 2.695 10.464 3.782 1.00 0.00 C ATOM 172 SD MET A 13 4.457 10.808 4.011 1.00 0.00 S ATOM 173 CE MET A 13 4.274 12.458 4.729 1.00 0.00 C ATOM 0 H MET A 13 1.664 6.991 3.145 1.00 0.00 H new ATOM 0 HA MET A 13 0.410 9.599 3.276 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.952 8.344 3.444 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.072 9.314 1.990 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.208 11.311 3.299 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.211 10.327 4.749 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.259 12.869 4.953 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.762 13.109 4.020 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.691 12.392 5.647 1.00 0.00 H new ATOM 183 N LYS A 14 0.870 8.366 0.306 1.00 0.00 N ATOM 184 CA LYS A 14 0.556 8.632 -1.126 1.00 0.00 C ATOM 185 C LYS A 14 -0.952 8.814 -1.310 1.00 0.00 C ATOM 186 O LYS A 14 -1.404 9.386 -2.282 1.00 0.00 O ATOM 187 CB LYS A 14 1.042 7.390 -1.875 1.00 0.00 C ATOM 188 CG LYS A 14 2.521 7.552 -2.229 1.00 0.00 C ATOM 189 CD LYS A 14 2.788 6.936 -3.602 1.00 0.00 C ATOM 190 CE LYS A 14 4.247 7.180 -3.998 1.00 0.00 C ATOM 191 NZ LYS A 14 4.260 7.102 -5.484 1.00 0.00 N ATOM 0 H LYS A 14 1.207 7.425 0.510 1.00 0.00 H new ATOM 0 HA LYS A 14 1.033 9.541 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.900 6.502 -1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.454 7.246 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.791 8.608 -2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.141 7.068 -1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.581 5.866 -3.579 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.121 7.374 -4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.593 8.154 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.906 6.432 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.228 7.259 -5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.932 6.162 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.629 7.830 -5.875 1.00 0.00 H new ATOM 205 N GLY A 15 -1.733 8.333 -0.383 1.00 0.00 N ATOM 206 CA GLY A 15 -3.212 8.478 -0.502 1.00 0.00 C ATOM 207 C GLY A 15 -3.863 7.094 -0.534 1.00 0.00 C ATOM 208 O GLY A 15 -5.071 6.967 -0.534 1.00 0.00 O ATOM 0 H GLY A 15 -1.411 7.845 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.600 9.054 0.338 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.462 9.029 -1.409 1.00 0.00 H new ATOM 212 N TYR A 16 -3.073 6.055 -0.561 1.00 0.00 N ATOM 213 CA TYR A 16 -3.651 4.682 -0.592 1.00 0.00 C ATOM 214 C TYR A 16 -3.926 4.196 0.831 1.00 0.00 C ATOM 215 O TYR A 16 -4.104 4.978 1.743 1.00 0.00 O ATOM 216 CB TYR A 16 -2.578 3.822 -1.258 1.00 0.00 C ATOM 217 CG TYR A 16 -2.340 4.312 -2.666 1.00 0.00 C ATOM 218 CD1 TYR A 16 -3.375 4.272 -3.608 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.081 4.807 -3.028 1.00 0.00 C ATOM 220 CE1 TYR A 16 -3.151 4.729 -4.913 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.857 5.263 -4.332 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.893 5.224 -5.275 1.00 0.00 C ATOM 223 OH TYR A 16 -1.672 5.672 -6.561 1.00 0.00 O ATOM 0 H TYR A 16 -2.054 6.098 -0.563 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.599 4.640 -1.129 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.652 3.868 -0.684 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.892 2.778 -1.273 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.345 3.889 -3.329 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.283 4.837 -2.301 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.949 4.699 -5.640 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.114 5.645 -4.611 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.747 5.983 -6.644 1.00 0.00 H new ATOM 233 N ASN A 17 -3.963 2.907 1.031 1.00 0.00 N ATOM 234 CA ASN A 17 -4.227 2.372 2.397 1.00 0.00 C ATOM 235 C ASN A 17 -3.165 1.336 2.775 1.00 0.00 C ATOM 236 O ASN A 17 -2.390 1.532 3.689 1.00 0.00 O ATOM 237 CB ASN A 17 -5.606 1.720 2.308 1.00 0.00 C ATOM 238 CG ASN A 17 -6.486 2.224 3.453 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.054 2.286 4.586 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.713 2.592 3.202 1.00 0.00 N ATOM 0 H ASN A 17 -3.822 2.201 0.308 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.194 3.151 3.159 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.069 1.954 1.350 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.511 0.635 2.359 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.308 2.931 3.958 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.076 2.540 2.250 1.00 0.00 H new ATOM 247 N PHE A 18 -3.125 0.233 2.077 1.00 0.00 N ATOM 248 CA PHE A 18 -2.113 -0.815 2.398 1.00 0.00 C ATOM 249 C PHE A 18 -1.358 -1.230 1.132 1.00 0.00 C ATOM 250 O PHE A 18 -1.933 -1.365 0.070 1.00 0.00 O ATOM 251 CB PHE A 18 -2.920 -1.988 2.949 1.00 0.00 C ATOM 252 CG PHE A 18 -3.974 -2.391 1.946 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.648 -3.261 0.899 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.277 -1.893 2.062 1.00 0.00 C ATOM 255 CE1 PHE A 18 -4.625 -3.635 -0.031 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.255 -2.267 1.133 1.00 0.00 C ATOM 257 CZ PHE A 18 -5.929 -3.137 0.086 1.00 0.00 C ATOM 0 H PHE A 18 -3.748 0.012 1.300 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.367 -0.463 3.110 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.261 -2.830 3.158 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.389 -1.709 3.893 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.642 -3.644 0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.528 -1.220 2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.374 -4.307 -0.838 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.261 -1.884 1.224 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.683 -3.424 -0.632 1.00 0.00 H new ATOM 267 N GLY A 19 -0.073 -1.436 1.238 1.00 0.00 N ATOM 268 CA GLY A 19 0.718 -1.842 0.042 1.00 0.00 C ATOM 269 C GLY A 19 1.408 -3.181 0.314 1.00 0.00 C ATOM 270 O GLY A 19 1.047 -3.903 1.221 1.00 0.00 O ATOM 0 H GLY A 19 0.463 -1.341 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.065 -1.928 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.461 -1.079 -0.191 1.00 0.00 H new ATOM 274 N LYS A 20 2.397 -3.517 -0.469 1.00 0.00 N ATOM 275 CA LYS A 20 3.111 -4.810 -0.258 1.00 0.00 C ATOM 276 C LYS A 20 4.464 -4.790 -0.975 1.00 0.00 C ATOM 277 O LYS A 20 4.638 -4.118 -1.972 1.00 0.00 O ATOM 278 CB LYS A 20 2.198 -5.873 -0.870 1.00 0.00 C ATOM 279 CG LYS A 20 2.241 -7.138 -0.013 1.00 0.00 C ATOM 280 CD LYS A 20 0.818 -7.529 0.392 1.00 0.00 C ATOM 281 CE LYS A 20 0.080 -8.098 -0.821 1.00 0.00 C ATOM 282 NZ LYS A 20 -1.170 -7.293 -0.922 1.00 0.00 N ATOM 0 H LYS A 20 2.742 -2.953 -1.246 1.00 0.00 H new ATOM 0 HA LYS A 20 3.311 -5.003 0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.176 -5.498 -0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.517 -6.099 -1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.709 -7.951 -0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.849 -6.968 0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.847 -8.268 1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.287 -6.659 0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.681 -8.010 -1.726 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.142 -9.157 -0.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.732 -7.624 -1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.725 -7.402 -0.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.927 -6.290 -1.055 1.00 0.00 H new ATOM 296 N CYS A 21 5.422 -5.525 -0.478 1.00 0.00 N ATOM 297 CA CYS A 21 6.761 -5.549 -1.135 1.00 0.00 C ATOM 298 C CYS A 21 6.781 -6.595 -2.251 1.00 0.00 C ATOM 299 O CYS A 21 6.226 -7.668 -2.121 1.00 0.00 O ATOM 300 CB CYS A 21 7.743 -5.930 -0.025 1.00 0.00 C ATOM 301 SG CYS A 21 8.641 -4.457 0.523 1.00 0.00 S ATOM 0 H CYS A 21 5.336 -6.109 0.354 1.00 0.00 H new ATOM 0 HA CYS A 21 7.015 -4.592 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.206 -6.374 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.444 -6.682 -0.388 1.00 0.00 H new ATOM 306 N VAL A 22 7.418 -6.293 -3.350 1.00 0.00 N ATOM 307 CA VAL A 22 7.474 -7.270 -4.475 1.00 0.00 C ATOM 308 C VAL A 22 8.890 -7.329 -5.051 1.00 0.00 C ATOM 309 O VAL A 22 9.269 -6.522 -5.876 1.00 0.00 O ATOM 310 CB VAL A 22 6.493 -6.731 -5.516 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.275 -7.785 -6.604 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.157 -6.413 -4.840 1.00 0.00 C ATOM 0 H VAL A 22 7.902 -5.411 -3.517 1.00 0.00 H new ATOM 0 HA VAL A 22 7.217 -8.281 -4.159 1.00 0.00 H new ATOM 0 HB VAL A 22 6.899 -5.824 -5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.576 -7.402 -7.347 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.226 -8.014 -7.085 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.868 -8.691 -6.156 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.457 -6.028 -5.581 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.750 -7.320 -4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.311 -5.664 -4.064 1.00 0.00 H new ATOM 322 N ARG A 23 9.677 -8.279 -4.623 1.00 0.00 N ATOM 323 CA ARG A 23 11.068 -8.386 -5.146 1.00 0.00 C ATOM 324 C ARG A 23 11.787 -7.042 -5.010 1.00 0.00 C ATOM 325 O ARG A 23 11.815 -6.246 -5.928 1.00 0.00 O ATOM 326 CB ARG A 23 10.910 -8.762 -6.621 1.00 0.00 C ATOM 327 CG ARG A 23 10.020 -10.000 -6.738 1.00 0.00 C ATOM 328 CD ARG A 23 10.103 -10.557 -8.162 1.00 0.00 C ATOM 329 NE ARG A 23 8.704 -10.925 -8.514 1.00 0.00 N ATOM 330 CZ ARG A 23 8.471 -11.756 -9.494 1.00 0.00 C ATOM 331 NH1 ARG A 23 9.463 -12.269 -10.170 1.00 0.00 N ATOM 332 NH2 ARG A 23 7.243 -12.075 -9.798 1.00 0.00 N ATOM 0 H ARG A 23 9.416 -8.985 -3.934 1.00 0.00 H new ATOM 0 HA ARG A 23 11.659 -9.121 -4.600 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.471 -7.932 -7.174 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.886 -8.959 -7.064 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.337 -10.757 -6.021 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.989 -9.743 -6.496 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.502 -9.815 -8.853 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.763 -11.423 -8.209 1.00 0.00 H new ATOM 0 HE ARG A 23 7.926 -10.527 -7.988 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.424 -12.021 -9.933 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.277 -12.918 -10.935 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.467 -11.675 -9.271 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.059 -12.724 -10.563 1.00 0.00 H new ATOM 346 N GLY A 24 12.365 -6.781 -3.870 1.00 0.00 N ATOM 347 CA GLY A 24 13.077 -5.486 -3.676 1.00 0.00 C ATOM 348 C GLY A 24 12.217 -4.348 -4.224 1.00 0.00 C ATOM 349 O GLY A 24 12.719 -3.365 -4.733 1.00 0.00 O ATOM 0 H GLY A 24 12.375 -7.407 -3.065 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.281 -5.325 -2.617 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.040 -5.507 -4.186 1.00 0.00 H new ATOM 353 N SER A 25 10.922 -4.472 -4.125 1.00 0.00 N ATOM 354 CA SER A 25 10.026 -3.398 -4.642 1.00 0.00 C ATOM 355 C SER A 25 8.880 -3.149 -3.659 1.00 0.00 C ATOM 356 O SER A 25 8.627 -3.940 -2.773 1.00 0.00 O ATOM 357 CB SER A 25 9.491 -3.933 -5.968 1.00 0.00 C ATOM 358 OG SER A 25 9.269 -2.847 -6.857 1.00 0.00 O ATOM 0 H SER A 25 10.445 -5.271 -3.708 1.00 0.00 H new ATOM 0 HA SER A 25 10.547 -2.449 -4.768 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.202 -4.635 -6.404 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.562 -4.480 -5.805 1.00 0.00 H new ATOM 0 HG SER A 25 8.927 -3.187 -7.710 1.00 0.00 H new ATOM 364 N CYS A 26 8.183 -2.055 -3.808 1.00 0.00 N ATOM 365 CA CYS A 26 7.055 -1.759 -2.880 1.00 0.00 C ATOM 366 C CYS A 26 5.830 -1.282 -3.667 1.00 0.00 C ATOM 367 O CYS A 26 5.908 -0.367 -4.463 1.00 0.00 O ATOM 368 CB CYS A 26 7.571 -0.642 -1.973 1.00 0.00 C ATOM 369 SG CYS A 26 6.215 -0.024 -0.947 1.00 0.00 S ATOM 0 H CYS A 26 8.346 -1.355 -4.531 1.00 0.00 H new ATOM 0 HA CYS A 26 6.748 -2.638 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.378 -1.015 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.985 0.168 -2.574 1.00 0.00 H new ATOM 374 N GLN A 27 4.699 -1.895 -3.446 1.00 0.00 N ATOM 375 CA GLN A 27 3.468 -1.476 -4.177 1.00 0.00 C ATOM 376 C GLN A 27 2.407 -0.997 -3.183 1.00 0.00 C ATOM 377 O GLN A 27 2.451 -1.317 -2.012 1.00 0.00 O ATOM 378 CB GLN A 27 2.993 -2.732 -4.907 1.00 0.00 C ATOM 379 CG GLN A 27 3.929 -3.024 -6.082 1.00 0.00 C ATOM 380 CD GLN A 27 3.327 -4.129 -6.952 1.00 0.00 C ATOM 381 OE1 GLN A 27 4.011 -5.058 -7.335 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.067 -4.069 -7.283 1.00 0.00 N ATOM 0 H GLN A 27 4.574 -2.667 -2.792 1.00 0.00 H new ATOM 0 HA GLN A 27 3.654 -0.653 -4.867 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.977 -3.580 -4.222 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.973 -2.593 -5.266 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.079 -2.121 -6.674 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.908 -3.330 -5.713 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.492 -3.290 -6.962 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.657 -4.801 -7.863 1.00 0.00 H new ATOM 391 N CYS A 28 1.454 -0.232 -3.639 1.00 0.00 N ATOM 392 CA CYS A 28 0.395 0.267 -2.716 1.00 0.00 C ATOM 393 C CYS A 28 -0.985 -0.200 -3.190 1.00 0.00 C ATOM 394 O CYS A 28 -1.300 -0.144 -4.362 1.00 0.00 O ATOM 395 CB CYS A 28 0.499 1.790 -2.783 1.00 0.00 C ATOM 396 SG CYS A 28 2.181 2.298 -2.346 1.00 0.00 S ATOM 0 H CYS A 28 1.362 0.069 -4.609 1.00 0.00 H new ATOM 0 HA CYS A 28 0.523 -0.106 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.251 2.139 -3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.219 2.245 -2.101 1.00 0.00 H new ATOM 401 N ARG A 29 -1.808 -0.659 -2.288 1.00 0.00 N ATOM 402 CA ARG A 29 -3.166 -1.129 -2.691 1.00 0.00 C ATOM 403 C ARG A 29 -4.243 -0.384 -1.897 1.00 0.00 C ATOM 404 O ARG A 29 -4.127 -0.194 -0.702 1.00 0.00 O ATOM 405 CB ARG A 29 -3.185 -2.620 -2.356 1.00 0.00 C ATOM 406 CG ARG A 29 -2.471 -3.402 -3.460 1.00 0.00 C ATOM 407 CD ARG A 29 -3.459 -4.359 -4.129 1.00 0.00 C ATOM 408 NE ARG A 29 -2.706 -4.954 -5.268 1.00 0.00 N ATOM 409 CZ ARG A 29 -3.221 -5.941 -5.951 1.00 0.00 C ATOM 410 NH1 ARG A 29 -4.401 -6.409 -5.643 1.00 0.00 N ATOM 411 NH2 ARG A 29 -2.553 -6.461 -6.946 1.00 0.00 N ATOM 0 H ARG A 29 -1.601 -0.729 -1.292 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.369 -0.947 -3.746 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.695 -2.794 -1.398 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.213 -2.968 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.058 -2.715 -4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.634 -3.961 -3.041 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.796 -5.128 -3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.347 -3.831 -4.476 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.786 -4.590 -5.515 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.924 -6.004 -4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.800 -7.180 -6.179 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.632 -6.096 -7.188 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.953 -7.232 -7.481 1.00 0.00 H new ATOM 425 N ARG A 30 -5.289 0.038 -2.554 1.00 0.00 N ATOM 426 CA ARG A 30 -6.375 0.769 -1.837 1.00 0.00 C ATOM 427 C ARG A 30 -7.601 -0.133 -1.675 1.00 0.00 C ATOM 428 O ARG A 30 -7.623 -1.255 -2.141 1.00 0.00 O ATOM 429 CB ARG A 30 -6.702 1.964 -2.733 1.00 0.00 C ATOM 430 CG ARG A 30 -6.800 3.232 -1.881 1.00 0.00 C ATOM 431 CD ARG A 30 -8.178 3.869 -2.072 1.00 0.00 C ATOM 432 NE ARG A 30 -8.202 4.313 -3.494 1.00 0.00 N ATOM 433 CZ ARG A 30 -9.325 4.688 -4.046 1.00 0.00 C ATOM 434 NH1 ARG A 30 -10.434 4.674 -3.356 1.00 0.00 N ATOM 435 NH2 ARG A 30 -9.340 5.077 -5.291 1.00 0.00 N ATOM 0 H ARG A 30 -5.439 -0.091 -3.555 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.076 1.079 -0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.930 2.083 -3.493 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.642 1.792 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.642 2.990 -0.830 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.019 3.937 -2.167 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.975 3.154 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.322 4.710 -1.393 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.339 4.324 -4.038 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.425 4.370 -2.383 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.309 4.968 -3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.476 5.088 -5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.216 5.370 -5.723 1.00 0.00 H new