USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 11 GLN : amide:sc= 1.05 K(o=2.3,f=1.4) USER MOD Set 1.2: A 13 SER OG : rot 126:sc= 1.29 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0578 (180deg=0) USER MOD Single : A 7 MET CE :methyl 169:sc= 0 (180deg=-0.145) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.436 K(o=0.44,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.234 0.142 -5.878 1.00 0.00 N ATOM 2 CA GLY A 1 -10.880 0.739 -5.951 1.00 0.00 C ATOM 3 C GLY A 1 -10.111 0.610 -4.642 1.00 0.00 C ATOM 4 O GLY A 1 -10.614 0.065 -3.656 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.377 -0.493 -6.689 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.328 -0.398 -4.994 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.948 0.898 -5.900 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.316 0.255 -6.748 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.966 1.793 -6.215 1.00 0.00 H new ATOM 10 N CYS A 2 -8.874 1.120 -4.609 1.00 0.00 N ATOM 11 CA CYS A 2 -7.992 1.062 -3.430 1.00 0.00 C ATOM 12 C CYS A 2 -8.545 1.881 -2.237 1.00 0.00 C ATOM 13 O CYS A 2 -8.910 3.047 -2.440 1.00 0.00 O ATOM 14 CB CYS A 2 -6.599 1.571 -3.832 1.00 0.00 C ATOM 15 SG CYS A 2 -5.360 1.565 -2.505 1.00 0.00 S ATOM 0 H CYS A 2 -8.449 1.591 -5.408 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.936 0.027 -3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.230 0.959 -4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.697 2.588 -4.211 1.00 0.00 H new ATOM 20 N PRO A 3 -8.573 1.334 -0.999 1.00 0.00 N ATOM 21 CA PRO A 3 -8.932 2.087 0.205 1.00 0.00 C ATOM 22 C PRO A 3 -7.889 3.164 0.541 1.00 0.00 C ATOM 23 O PRO A 3 -6.789 3.181 -0.011 1.00 0.00 O ATOM 24 CB PRO A 3 -9.069 1.040 1.320 1.00 0.00 C ATOM 25 CG PRO A 3 -8.131 -0.078 0.872 1.00 0.00 C ATOM 26 CD PRO A 3 -8.282 -0.051 -0.646 1.00 0.00 C ATOM 0 HA PRO A 3 -9.862 2.639 0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.778 1.445 2.289 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.096 0.688 1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.102 0.108 1.180 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.420 -1.042 1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.370 -0.394 -1.135 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.085 -0.713 -0.970 1.00 0.00 H new ATOM 34 N ARG A 4 -8.241 4.082 1.450 1.00 0.00 N ATOM 35 CA ARG A 4 -7.380 5.191 1.911 1.00 0.00 C ATOM 36 C ARG A 4 -6.715 4.914 3.275 1.00 0.00 C ATOM 37 O ARG A 4 -6.250 5.834 3.954 1.00 0.00 O ATOM 38 CB ARG A 4 -8.186 6.508 1.902 1.00 0.00 C ATOM 39 CG ARG A 4 -8.824 6.898 0.550 1.00 0.00 C ATOM 40 CD ARG A 4 -7.835 7.228 -0.582 1.00 0.00 C ATOM 41 NE ARG A 4 -7.161 6.025 -1.100 1.00 0.00 N ATOM 42 CZ ARG A 4 -6.208 5.968 -2.021 1.00 0.00 C ATOM 43 NH1 ARG A 4 -5.805 7.022 -2.696 1.00 0.00 N ATOM 44 NH2 ARG A 4 -5.635 4.814 -2.262 1.00 0.00 N ATOM 0 H ARG A 4 -9.156 4.078 1.900 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.549 5.286 1.212 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.978 6.432 2.647 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.527 7.317 2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.464 6.079 0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.468 7.763 0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.367 7.723 -1.395 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.088 7.932 -0.216 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.461 5.134 -0.705 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.229 7.933 -2.520 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.068 6.929 -3.395 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.924 3.983 -1.746 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.900 4.747 -2.966 1.00 0.00 H new ATOM 58 N ILE A 5 -6.662 3.643 3.686 1.00 0.00 N ATOM 59 CA ILE A 5 -5.933 3.168 4.880 1.00 0.00 C ATOM 60 C ILE A 5 -4.408 3.269 4.673 1.00 0.00 C ATOM 61 O ILE A 5 -3.905 3.001 3.577 1.00 0.00 O ATOM 62 CB ILE A 5 -6.403 1.736 5.250 1.00 0.00 C ATOM 63 CG1 ILE A 5 -5.901 1.339 6.657 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.993 0.685 4.196 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.497 0.028 7.186 1.00 0.00 C ATOM 0 H ILE A 5 -7.136 2.890 3.187 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.165 3.813 5.728 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.493 1.754 5.263 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.815 1.248 6.632 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.138 2.142 7.356 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.347 -0.298 4.506 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.435 0.943 3.234 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.907 0.667 4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.095 -0.180 8.178 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.582 0.119 7.246 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.238 -0.788 6.511 1.00 0.00 H new ATOM 77 N LEU A 6 -3.663 3.643 5.721 1.00 0.00 N ATOM 78 CA LEU A 6 -2.195 3.644 5.706 1.00 0.00 C ATOM 79 C LEU A 6 -1.673 2.213 5.923 1.00 0.00 C ATOM 80 O LEU A 6 -2.086 1.533 6.865 1.00 0.00 O ATOM 81 CB LEU A 6 -1.678 4.632 6.771 1.00 0.00 C ATOM 82 CG LEU A 6 -0.153 4.877 6.729 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.283 5.571 5.428 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.260 5.743 7.928 1.00 0.00 C ATOM 0 H LEU A 6 -4.063 3.954 6.606 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.821 3.977 4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.190 5.586 6.643 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.946 4.256 7.758 1.00 0.00 H new ATOM 0 HG LEU A 6 0.340 3.906 6.772 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.362 5.724 5.441 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.015 4.947 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.219 6.535 5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.336 5.916 7.899 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.262 6.699 7.884 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.000 5.230 8.854 1.00 0.00 H new ATOM 96 N MET A 7 -0.757 1.761 5.061 1.00 0.00 N ATOM 97 CA MET A 7 -0.245 0.382 5.040 1.00 0.00 C ATOM 98 C MET A 7 1.167 0.351 4.446 1.00 0.00 C ATOM 99 O MET A 7 1.389 0.937 3.386 1.00 0.00 O ATOM 100 CB MET A 7 -1.217 -0.488 4.217 1.00 0.00 C ATOM 101 CG MET A 7 -0.874 -1.984 4.238 1.00 0.00 C ATOM 102 SD MET A 7 -0.977 -2.794 5.858 1.00 0.00 S ATOM 103 CE MET A 7 -2.769 -2.726 6.124 1.00 0.00 C ATOM 0 H MET A 7 -0.341 2.353 4.343 1.00 0.00 H new ATOM 0 HA MET A 7 -0.182 -0.013 6.054 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.228 -0.351 4.601 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.218 -0.139 3.184 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.544 -2.501 3.551 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.138 -2.111 3.853 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.034 -3.350 6.978 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.069 -1.697 6.320 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.283 -3.091 5.235 1.00 0.00 H new ATOM 113 N ARG A 8 2.114 -0.315 5.116 1.00 0.00 N ATOM 114 CA ARG A 8 3.502 -0.469 4.646 1.00 0.00 C ATOM 115 C ARG A 8 3.631 -1.595 3.610 1.00 0.00 C ATOM 116 O ARG A 8 2.855 -2.555 3.620 1.00 0.00 O ATOM 117 CB ARG A 8 4.447 -0.726 5.833 1.00 0.00 C ATOM 118 CG ARG A 8 4.604 0.519 6.718 1.00 0.00 C ATOM 119 CD ARG A 8 5.565 0.253 7.882 1.00 0.00 C ATOM 120 NE ARG A 8 5.733 1.455 8.717 1.00 0.00 N ATOM 121 CZ ARG A 8 6.480 1.553 9.812 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.176 0.535 10.274 1.00 0.00 N ATOM 123 NH2 ARG A 8 6.537 2.694 10.466 1.00 0.00 N ATOM 0 H ARG A 8 1.939 -0.770 6.012 1.00 0.00 H new ATOM 0 HA ARG A 8 3.788 0.463 4.159 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.062 -1.551 6.432 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.424 -1.032 5.460 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.976 1.350 6.119 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.630 0.817 7.107 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.185 -0.567 8.492 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.533 -0.062 7.493 1.00 0.00 H new ATOM 0 HE ARG A 8 5.228 2.292 8.427 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.152 -0.362 9.789 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.740 0.643 11.117 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.009 3.500 10.132 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.109 2.772 11.307 1.00 0.00 H new ATOM 137 N CYS A 9 4.639 -1.503 2.739 1.00 0.00 N ATOM 138 CA CYS A 9 4.866 -2.440 1.629 1.00 0.00 C ATOM 139 C CYS A 9 6.314 -2.451 1.113 1.00 0.00 C ATOM 140 O CYS A 9 7.059 -1.476 1.242 1.00 0.00 O ATOM 141 CB CYS A 9 3.896 -2.088 0.489 1.00 0.00 C ATOM 142 SG CYS A 9 4.109 -0.426 -0.205 1.00 0.00 S ATOM 0 H CYS A 9 5.337 -0.760 2.784 1.00 0.00 H new ATOM 0 HA CYS A 9 4.682 -3.446 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.017 -2.819 -0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.875 -2.185 0.857 1.00 0.00 H new ATOM 147 N LYS A 10 6.697 -3.572 0.495 1.00 0.00 N ATOM 148 CA LYS A 10 7.936 -3.750 -0.280 1.00 0.00 C ATOM 149 C LYS A 10 7.629 -3.915 -1.784 1.00 0.00 C ATOM 150 O LYS A 10 8.454 -3.558 -2.630 1.00 0.00 O ATOM 151 CB LYS A 10 8.695 -4.979 0.257 1.00 0.00 C ATOM 152 CG LYS A 10 9.177 -4.790 1.704 1.00 0.00 C ATOM 153 CD LYS A 10 9.979 -6.010 2.176 1.00 0.00 C ATOM 154 CE LYS A 10 10.450 -5.803 3.621 1.00 0.00 C ATOM 155 NZ LYS A 10 11.235 -6.965 4.116 1.00 0.00 N ATOM 0 H LYS A 10 6.130 -4.419 0.520 1.00 0.00 H new ATOM 0 HA LYS A 10 8.557 -2.862 -0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.046 -5.853 0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.553 -5.180 -0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.795 -3.895 1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.320 -4.637 2.360 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.363 -6.907 2.111 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.838 -6.165 1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.059 -4.901 3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.586 -5.646 4.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.536 -6.789 5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.646 -7.821 4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.073 -7.099 3.515 1.00 0.00 H new ATOM 169 N GLN A 11 6.432 -4.408 -2.116 1.00 0.00 N ATOM 170 CA GLN A 11 5.879 -4.524 -3.467 1.00 0.00 C ATOM 171 C GLN A 11 4.341 -4.424 -3.430 1.00 0.00 C ATOM 172 O GLN A 11 3.727 -4.478 -2.365 1.00 0.00 O ATOM 173 CB GLN A 11 6.360 -5.833 -4.127 1.00 0.00 C ATOM 174 CG GLN A 11 5.958 -7.108 -3.363 1.00 0.00 C ATOM 175 CD GLN A 11 6.330 -8.374 -4.136 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.507 -8.988 -4.809 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.575 -8.809 -4.097 1.00 0.00 N ATOM 0 H GLN A 11 5.786 -4.757 -1.407 1.00 0.00 H new ATOM 0 HA GLN A 11 6.241 -3.696 -4.077 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.957 -5.886 -5.138 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.446 -5.804 -4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.449 -7.119 -2.390 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.884 -7.097 -3.178 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.272 -8.311 -3.543 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.840 -9.643 -4.621 1.00 0.00 H new ATOM 186 N ASP A 12 3.705 -4.296 -4.598 1.00 0.00 N ATOM 187 CA ASP A 12 2.247 -4.112 -4.740 1.00 0.00 C ATOM 188 C ASP A 12 1.435 -5.296 -4.174 1.00 0.00 C ATOM 189 O ASP A 12 0.289 -5.130 -3.759 1.00 0.00 O ATOM 190 CB ASP A 12 1.909 -3.936 -6.230 1.00 0.00 C ATOM 191 CG ASP A 12 2.816 -2.925 -6.953 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.652 -1.702 -6.746 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.703 -3.368 -7.724 1.00 0.00 O ATOM 0 H ASP A 12 4.194 -4.317 -5.493 1.00 0.00 H new ATOM 0 HA ASP A 12 1.972 -3.228 -4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.987 -4.902 -6.728 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.872 -3.612 -6.323 1.00 0.00 H new ATOM 198 N SER A 13 2.039 -6.486 -4.127 1.00 0.00 N ATOM 199 CA SER A 13 1.463 -7.710 -3.545 1.00 0.00 C ATOM 200 C SER A 13 1.231 -7.619 -2.020 1.00 0.00 C ATOM 201 O SER A 13 0.450 -8.401 -1.473 1.00 0.00 O ATOM 202 CB SER A 13 2.389 -8.910 -3.814 1.00 0.00 C ATOM 203 OG SER A 13 2.824 -8.988 -5.167 1.00 0.00 O ATOM 0 H SER A 13 2.975 -6.633 -4.505 1.00 0.00 H new ATOM 0 HA SER A 13 0.493 -7.837 -4.025 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.260 -8.842 -3.162 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.866 -9.830 -3.553 1.00 0.00 H new ATOM 0 HG SER A 13 3.803 -9.027 -5.194 1.00 0.00 H new ATOM 209 N ASP A 14 1.888 -6.679 -1.324 1.00 0.00 N ATOM 210 CA ASP A 14 1.669 -6.413 0.107 1.00 0.00 C ATOM 211 C ASP A 14 0.442 -5.512 0.355 1.00 0.00 C ATOM 212 O ASP A 14 -0.080 -5.462 1.473 1.00 0.00 O ATOM 213 CB ASP A 14 2.907 -5.732 0.711 1.00 0.00 C ATOM 214 CG ASP A 14 4.207 -6.533 0.555 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.251 -7.713 0.985 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.201 -5.950 0.057 1.00 0.00 O ATOM 0 H ASP A 14 2.595 -6.075 -1.743 1.00 0.00 H new ATOM 0 HA ASP A 14 1.488 -7.377 0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.036 -4.757 0.242 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.728 -5.554 1.771 1.00 0.00 H new ATOM 221 N CYS A 15 -0.013 -4.791 -0.676 1.00 0.00 N ATOM 222 CA CYS A 15 -1.096 -3.810 -0.604 1.00 0.00 C ATOM 223 C CYS A 15 -2.499 -4.421 -0.793 1.00 0.00 C ATOM 224 O CYS A 15 -2.655 -5.577 -1.206 1.00 0.00 O ATOM 225 CB CYS A 15 -0.809 -2.689 -1.619 1.00 0.00 C ATOM 226 SG CYS A 15 0.698 -1.745 -1.271 1.00 0.00 S ATOM 0 H CYS A 15 0.377 -4.879 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.116 -3.399 0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.729 -3.126 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.657 -2.005 -1.638 1.00 0.00 H new ATOM 231 N LEU A 16 -3.531 -3.624 -0.482 1.00 0.00 N ATOM 232 CA LEU A 16 -4.943 -3.992 -0.639 1.00 0.00 C ATOM 233 C LEU A 16 -5.348 -4.015 -2.132 1.00 0.00 C ATOM 234 O LEU A 16 -4.559 -3.672 -3.017 1.00 0.00 O ATOM 235 CB LEU A 16 -5.838 -3.053 0.213 1.00 0.00 C ATOM 236 CG LEU A 16 -5.605 -2.979 1.743 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.473 -4.366 2.386 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.414 -2.093 2.150 1.00 0.00 C ATOM 0 H LEU A 16 -3.403 -2.685 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.092 -5.005 -0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.730 -2.044 -0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.874 -3.350 0.052 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.506 -2.502 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.311 -4.256 3.458 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.386 -4.935 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.628 -4.893 1.944 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.316 -2.092 3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.500 -2.484 1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.582 -1.075 1.800 1.00 0.00 H new ATOM 250 N ALA A 17 -6.583 -4.427 -2.431 1.00 0.00 N ATOM 251 CA ALA A 17 -7.076 -4.579 -3.804 1.00 0.00 C ATOM 252 C ALA A 17 -7.052 -3.265 -4.606 1.00 0.00 C ATOM 253 O ALA A 17 -7.498 -2.221 -4.126 1.00 0.00 O ATOM 254 CB ALA A 17 -8.496 -5.135 -3.756 1.00 0.00 C ATOM 0 H ALA A 17 -7.275 -4.667 -1.721 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.406 -5.265 -4.321 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.875 -5.253 -4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.491 -6.103 -3.256 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.138 -4.446 -3.207 1.00 0.00 H new ATOM 260 N GLY A 18 -6.537 -3.325 -5.840 1.00 0.00 N ATOM 261 CA GLY A 18 -6.423 -2.182 -6.759 1.00 0.00 C ATOM 262 C GLY A 18 -5.310 -1.188 -6.404 1.00 0.00 C ATOM 263 O GLY A 18 -5.036 -0.279 -7.189 1.00 0.00 O ATOM 0 H GLY A 18 -6.178 -4.192 -6.239 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.248 -2.559 -7.767 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.375 -1.651 -6.778 1.00 0.00 H new ATOM 267 N CYS A 19 -4.671 -1.340 -5.240 1.00 0.00 N ATOM 268 CA CYS A 19 -3.597 -0.449 -4.771 1.00 0.00 C ATOM 269 C CYS A 19 -2.240 -0.688 -5.458 1.00 0.00 C ATOM 270 O CYS A 19 -1.996 -1.752 -6.035 1.00 0.00 O ATOM 271 CB CYS A 19 -3.407 -0.639 -3.262 1.00 0.00 C ATOM 272 SG CYS A 19 -4.870 -0.383 -2.229 1.00 0.00 S ATOM 0 H CYS A 19 -4.885 -2.093 -4.587 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.913 0.563 -5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.039 -1.650 -3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.628 0.046 -2.927 1.00 0.00 H new ATOM 277 N VAL A 20 -1.336 0.286 -5.326 1.00 0.00 N ATOM 278 CA VAL A 20 0.090 0.189 -5.683 1.00 0.00 C ATOM 279 C VAL A 20 0.969 0.475 -4.464 1.00 0.00 C ATOM 280 O VAL A 20 0.576 1.226 -3.573 1.00 0.00 O ATOM 281 CB VAL A 20 0.506 1.142 -6.829 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.164 0.717 -8.147 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.208 2.628 -6.563 1.00 0.00 C ATOM 0 H VAL A 20 -1.583 1.203 -4.953 1.00 0.00 H new ATOM 0 HA VAL A 20 0.236 -0.832 -6.034 1.00 0.00 H new ATOM 0 HB VAL A 20 1.590 1.053 -6.897 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.138 1.396 -8.944 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.142 -0.298 -8.400 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.247 0.751 -8.032 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.532 3.223 -7.417 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.863 2.763 -6.412 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.744 2.953 -5.671 1.00 0.00 H new ATOM 293 N CYS A 21 2.173 -0.099 -4.438 1.00 0.00 N ATOM 294 CA CYS A 21 3.214 0.239 -3.468 1.00 0.00 C ATOM 295 C CYS A 21 4.076 1.392 -4.009 1.00 0.00 C ATOM 296 O CYS A 21 4.902 1.202 -4.909 1.00 0.00 O ATOM 297 CB CYS A 21 4.053 -1.005 -3.153 1.00 0.00 C ATOM 298 SG CYS A 21 5.275 -0.732 -1.845 1.00 0.00 S ATOM 0 H CYS A 21 2.456 -0.822 -5.100 1.00 0.00 H new ATOM 0 HA CYS A 21 2.759 0.576 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.389 -1.817 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.566 -1.327 -4.059 1.00 0.00 H new ATOM 303 N GLY A 22 3.859 2.602 -3.484 1.00 0.00 N ATOM 304 CA GLY A 22 4.565 3.824 -3.897 1.00 0.00 C ATOM 305 C GLY A 22 6.039 3.884 -3.441 1.00 0.00 C ATOM 306 O GLY A 22 6.439 3.101 -2.570 1.00 0.00 O ATOM 0 H GLY A 22 3.175 2.765 -2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.528 3.902 -4.984 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.036 4.689 -3.497 1.00 0.00 H new ATOM 310 N PRO A 23 6.848 4.817 -3.993 1.00 0.00 N ATOM 311 CA PRO A 23 8.274 4.974 -3.673 1.00 0.00 C ATOM 312 C PRO A 23 8.576 5.236 -2.190 1.00 0.00 C ATOM 313 O PRO A 23 9.657 4.892 -1.713 1.00 0.00 O ATOM 314 CB PRO A 23 8.762 6.155 -4.521 1.00 0.00 C ATOM 315 CG PRO A 23 7.798 6.174 -5.703 1.00 0.00 C ATOM 316 CD PRO A 23 6.482 5.737 -5.065 1.00 0.00 C ATOM 0 HA PRO A 23 8.786 4.037 -3.892 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.729 7.090 -3.962 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.793 6.015 -4.847 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.723 7.166 -6.149 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.112 5.492 -6.493 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.933 6.594 -4.675 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.836 5.250 -5.795 1.00 0.00 H new ATOM 324 N ASN A 24 7.624 5.818 -1.451 1.00 0.00 N ATOM 325 CA ASN A 24 7.712 6.060 -0.004 1.00 0.00 C ATOM 326 C ASN A 24 7.670 4.783 0.871 1.00 0.00 C ATOM 327 O ASN A 24 7.901 4.866 2.080 1.00 0.00 O ATOM 328 CB ASN A 24 6.601 7.047 0.408 1.00 0.00 C ATOM 329 CG ASN A 24 5.168 6.562 0.179 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.910 5.483 -0.340 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.187 7.358 0.563 1.00 0.00 N ATOM 0 H ASN A 24 6.745 6.143 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 24 8.698 6.486 0.182 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.722 7.281 1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.743 7.977 -0.143 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.217 7.074 0.427 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.399 8.257 0.995 1.00 0.00 H new ATOM 338 N GLY A 25 7.361 3.614 0.292 1.00 0.00 N ATOM 339 CA GLY A 25 7.219 2.338 1.009 1.00 0.00 C ATOM 340 C GLY A 25 5.838 2.130 1.643 1.00 0.00 C ATOM 341 O GLY A 25 5.689 1.231 2.473 1.00 0.00 O ATOM 0 H GLY A 25 7.199 3.527 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.417 1.520 0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.978 2.285 1.790 1.00 0.00 H new ATOM 345 N PHE A 26 4.843 2.944 1.269 1.00 0.00 N ATOM 346 CA PHE A 26 3.441 2.794 1.670 1.00 0.00 C ATOM 347 C PHE A 26 2.513 2.575 0.461 1.00 0.00 C ATOM 348 O PHE A 26 2.800 2.973 -0.671 1.00 0.00 O ATOM 349 CB PHE A 26 2.982 4.016 2.480 1.00 0.00 C ATOM 350 CG PHE A 26 3.674 4.199 3.819 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.859 4.954 3.908 1.00 0.00 C ATOM 352 CD2 PHE A 26 3.113 3.642 4.984 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.478 5.151 5.156 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.721 3.857 6.234 1.00 0.00 C ATOM 355 CZ PHE A 26 4.906 4.608 6.320 1.00 0.00 C ATOM 0 H PHE A 26 4.997 3.748 0.661 1.00 0.00 H new ATOM 0 HA PHE A 26 3.376 1.904 2.296 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.143 4.912 1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.909 3.936 2.651 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.293 5.383 3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.213 3.048 4.918 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.394 5.720 5.220 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.277 3.445 7.128 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.377 4.768 7.279 1.00 0.00 H new ATOM 365 N CYS A 27 1.367 1.945 0.718 1.00 0.00 N ATOM 366 CA CYS A 27 0.317 1.684 -0.269 1.00 0.00 C ATOM 367 C CYS A 27 -0.523 2.931 -0.603 1.00 0.00 C ATOM 368 O CYS A 27 -0.701 3.824 0.232 1.00 0.00 O ATOM 369 CB CYS A 27 -0.578 0.556 0.251 1.00 0.00 C ATOM 370 SG CYS A 27 0.315 -0.986 0.582 1.00 0.00 S ATOM 0 H CYS A 27 1.136 1.591 1.646 1.00 0.00 H new ATOM 0 HA CYS A 27 0.800 1.390 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.068 0.886 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.364 0.361 -0.479 1.00 0.00 H new ATOM 375 N GLY A 28 -1.087 2.960 -1.816 1.00 0.00 N ATOM 376 CA GLY A 28 -1.999 4.001 -2.317 1.00 0.00 C ATOM 377 C GLY A 28 -2.671 3.639 -3.642 1.00 0.00 C ATOM 378 O GLY A 28 -3.529 4.439 -4.078 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.352 2.571 -4.212 1.00 0.00 O ATOM 0 H GLY A 28 -0.915 2.229 -2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.768 4.189 -1.568 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.443 4.930 -2.443 1.00 0.00 H new TER 383 GLY A 28