USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -153:sc= -0.285 (180deg=-1.15) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= 0.912 (180deg=0.253) USER MOD Single : A 15 SER OG : rot -28:sc= 0.293 USER MOD Single : A 24 LYS NZ :NH3+ -154:sc= 1.9 (180deg=-0.923) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.8! C(o=-4!,f=-2.8!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.258 8.124 5.761 1.00 0.00 N HETATM 2 CA PCA A 1 2.986 8.397 6.994 1.00 0.00 C HETATM 3 CB PCA A 1 2.021 7.920 8.091 1.00 0.00 C HETATM 4 CG PCA A 1 0.749 7.467 7.387 1.00 0.00 C HETATM 5 CD PCA A 1 1.019 7.704 5.920 1.00 0.00 C HETATM 6 OE PCA A 1 0.126 7.553 5.053 1.00 0.00 O HETATM 7 C PCA A 1 4.305 7.636 7.044 1.00 0.00 C HETATM 8 O PCA A 1 5.330 8.175 7.457 1.00 0.00 O HETATM 0 H2 PCA A 1 1.365 8.658 5.760 1.00 0.00 H new HETATM 0 HA PCA A 1 3.261 9.446 7.099 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.459 7.102 8.663 1.00 0.00 H new HETATM 0 HB3 PCA A 1 1.808 8.724 8.796 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.539 6.416 7.586 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -0.116 8.036 7.728 1.00 0.00 H new ATOM 15 N ARG A 2 4.276 6.385 6.613 1.00 0.00 N ATOM 16 CA ARG A 2 5.471 5.559 6.593 1.00 0.00 C ATOM 17 C ARG A 2 6.109 5.594 5.212 1.00 0.00 C ATOM 18 O ARG A 2 5.441 5.911 4.226 1.00 0.00 O ATOM 19 CB ARG A 2 5.148 4.121 7.006 1.00 0.00 C ATOM 20 CG ARG A 2 4.707 3.997 8.457 1.00 0.00 C ATOM 21 CD ARG A 2 5.712 4.645 9.402 1.00 0.00 C ATOM 22 NE ARG A 2 7.033 4.029 9.310 1.00 0.00 N ATOM 23 CZ ARG A 2 8.147 4.539 9.833 1.00 0.00 C ATOM 24 NH1 ARG A 2 8.108 5.682 10.515 1.00 0.00 N ATOM 25 NH2 ARG A 2 9.300 3.901 9.669 1.00 0.00 N ATOM 0 H ARG A 2 3.435 5.919 6.272 1.00 0.00 H new ATOM 0 HA ARG A 2 6.182 5.962 7.315 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.361 3.733 6.360 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.028 3.498 6.846 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.731 4.467 8.584 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.590 2.944 8.714 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.792 5.707 9.172 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.347 4.567 10.426 1.00 0.00 H new ATOM 0 HE ARG A 2 7.108 3.144 8.809 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.222 6.172 10.639 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.964 6.068 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.329 3.026 9.145 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.157 4.286 10.067 1.00 0.00 H new ATOM 39 N ALA A 3 7.400 5.284 5.142 1.00 0.00 N ATOM 40 CA ALA A 3 8.112 5.291 3.872 1.00 0.00 C ATOM 41 C ALA A 3 7.530 4.254 2.926 1.00 0.00 C ATOM 42 O ALA A 3 7.290 3.111 3.312 1.00 0.00 O ATOM 43 CB ALA A 3 9.595 5.039 4.078 1.00 0.00 C ATOM 0 H ALA A 3 7.971 5.026 5.947 1.00 0.00 H new ATOM 0 HA ALA A 3 7.991 6.278 3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.103 5.049 3.114 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.011 5.819 4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.737 4.068 4.552 1.00 0.00 H new ATOM 49 N CYS A 4 7.294 4.663 1.695 1.00 0.00 N ATOM 50 CA CYS A 4 6.721 3.777 0.697 1.00 0.00 C ATOM 51 C CYS A 4 6.885 4.347 -0.706 1.00 0.00 C ATOM 52 O CYS A 4 6.584 5.520 -0.949 1.00 0.00 O ATOM 53 CB CYS A 4 5.229 3.560 0.988 1.00 0.00 C ATOM 54 SG CYS A 4 4.338 2.665 -0.326 1.00 0.00 S ATOM 0 H CYS A 4 7.490 5.606 1.360 1.00 0.00 H new ATOM 0 HA CYS A 4 7.251 2.826 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.129 3.007 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.754 4.530 1.139 1.00 0.00 H new ATOM 59 N PRO A 5 7.352 3.518 -1.654 1.00 0.00 N ATOM 60 CA PRO A 5 7.522 3.934 -3.043 1.00 0.00 C ATOM 61 C PRO A 5 6.165 4.230 -3.672 1.00 0.00 C ATOM 62 O PRO A 5 5.182 3.552 -3.377 1.00 0.00 O ATOM 63 CB PRO A 5 8.183 2.727 -3.712 1.00 0.00 C ATOM 64 CG PRO A 5 7.824 1.566 -2.850 1.00 0.00 C ATOM 65 CD PRO A 5 7.716 2.105 -1.451 1.00 0.00 C ATOM 0 HA PRO A 5 8.115 4.842 -3.148 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.818 2.591 -4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.264 2.853 -3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.882 1.119 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.583 0.786 -2.910 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.959 1.574 -0.874 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.657 2.007 -0.909 1.00 0.00 H new ATOM 73 N ARG A 6 6.099 5.252 -4.511 1.00 0.00 N ATOM 74 CA ARG A 6 4.839 5.628 -5.137 1.00 0.00 C ATOM 75 C ARG A 6 4.446 4.659 -6.254 1.00 0.00 C ATOM 76 O ARG A 6 4.330 5.036 -7.421 1.00 0.00 O ATOM 77 CB ARG A 6 4.903 7.072 -5.645 1.00 0.00 C ATOM 78 CG ARG A 6 3.545 7.663 -6.011 1.00 0.00 C ATOM 79 CD ARG A 6 2.464 7.302 -4.991 1.00 0.00 C ATOM 80 NE ARG A 6 2.871 7.559 -3.604 1.00 0.00 N ATOM 81 CZ ARG A 6 3.044 8.771 -3.068 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.820 9.866 -3.791 1.00 0.00 N ATOM 83 NH2 ARG A 6 3.428 8.882 -1.800 1.00 0.00 N ATOM 0 H ARG A 6 6.896 5.832 -4.773 1.00 0.00 H new ATOM 0 HA ARG A 6 4.059 5.567 -4.379 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.364 7.695 -4.879 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.552 7.110 -6.520 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.629 8.748 -6.080 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.248 7.303 -6.996 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.561 7.873 -5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.209 6.248 -5.099 1.00 0.00 H new ATOM 0 HE ARG A 6 3.034 6.751 -3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.514 9.783 -4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.954 10.788 -3.375 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.589 8.044 -1.241 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.561 9.805 -1.386 1.00 0.00 H new ATOM 97 N ILE A 7 4.221 3.417 -5.867 1.00 0.00 N ATOM 98 CA ILE A 7 3.810 2.378 -6.790 1.00 0.00 C ATOM 99 C ILE A 7 2.300 2.203 -6.688 1.00 0.00 C ATOM 100 O ILE A 7 1.705 2.509 -5.655 1.00 0.00 O ATOM 101 CB ILE A 7 4.519 1.034 -6.495 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.310 0.047 -7.651 1.00 0.00 C ATOM 103 CG2 ILE A 7 4.011 0.438 -5.189 1.00 0.00 C ATOM 104 CD1 ILE A 7 5.044 -1.266 -7.472 1.00 0.00 C ATOM 0 H ILE A 7 4.319 3.101 -4.902 1.00 0.00 H new ATOM 0 HA ILE A 7 4.092 2.678 -7.799 1.00 0.00 H new ATOM 0 HB ILE A 7 5.587 1.226 -6.396 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.244 -0.154 -7.757 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.640 0.514 -8.579 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.520 -0.506 -4.998 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.211 1.130 -4.371 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.938 0.263 -5.262 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.848 -1.912 -8.328 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.115 -1.077 -7.397 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.698 -1.755 -6.562 1.00 0.00 H new ATOM 116 N LEU A 8 1.675 1.734 -7.746 1.00 0.00 N ATOM 117 CA LEU A 8 0.236 1.548 -7.730 1.00 0.00 C ATOM 118 C LEU A 8 -0.133 0.073 -7.723 1.00 0.00 C ATOM 119 O LEU A 8 -0.004 -0.618 -8.730 1.00 0.00 O ATOM 120 CB LEU A 8 -0.426 2.251 -8.917 1.00 0.00 C ATOM 121 CG LEU A 8 -0.699 3.745 -8.719 1.00 0.00 C ATOM 122 CD1 LEU A 8 0.587 4.552 -8.797 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.712 4.237 -9.738 1.00 0.00 C ATOM 0 H LEU A 8 2.132 1.476 -8.621 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.136 1.998 -6.810 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.210 2.127 -9.793 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.370 1.751 -9.135 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.117 3.886 -7.722 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.363 5.609 -8.653 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.274 4.218 -8.020 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.048 4.409 -9.774 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.896 5.300 -9.584 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.323 4.077 -10.744 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.645 3.687 -9.618 1.00 0.00 H new ATOM 135 N LYS A 9 -0.605 -0.396 -6.578 1.00 0.00 N ATOM 136 CA LYS A 9 -1.015 -1.780 -6.425 1.00 0.00 C ATOM 137 C LYS A 9 -2.169 -1.855 -5.436 1.00 0.00 C ATOM 138 O LYS A 9 -2.056 -1.353 -4.318 1.00 0.00 O ATOM 139 CB LYS A 9 0.171 -2.634 -5.948 1.00 0.00 C ATOM 140 CG LYS A 9 -0.147 -4.117 -5.797 1.00 0.00 C ATOM 141 CD LYS A 9 -0.383 -4.498 -4.342 1.00 0.00 C ATOM 142 CE LYS A 9 -0.863 -5.933 -4.210 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.996 -6.350 -2.794 1.00 0.00 N ATOM 0 H LYS A 9 -0.713 0.169 -5.736 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.347 -2.172 -7.386 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.993 -2.520 -6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.519 -2.249 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.032 -4.361 -6.385 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.676 -4.708 -6.199 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.540 -4.369 -3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.121 -3.825 -3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.825 -6.040 -4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.164 -6.597 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.871 -7.380 -2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.270 -5.873 -2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.940 -6.090 -2.443 1.00 0.00 H new ATOM 157 N LYS A 10 -3.278 -2.470 -5.846 1.00 0.00 N ATOM 158 CA LYS A 10 -4.436 -2.594 -4.969 1.00 0.00 C ATOM 159 C LYS A 10 -4.119 -3.507 -3.803 1.00 0.00 C ATOM 160 O LYS A 10 -3.574 -4.592 -3.984 1.00 0.00 O ATOM 161 CB LYS A 10 -5.668 -3.113 -5.715 1.00 0.00 C ATOM 162 CG LYS A 10 -6.433 -2.020 -6.439 1.00 0.00 C ATOM 163 CD LYS A 10 -7.893 -2.390 -6.641 1.00 0.00 C ATOM 164 CE LYS A 10 -8.643 -2.425 -5.316 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.541 -1.130 -4.582 1.00 0.00 N ATOM 0 H LYS A 10 -3.396 -2.885 -6.770 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.668 -1.596 -4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.356 -3.868 -6.436 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.334 -3.605 -5.006 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.369 -1.093 -5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.969 -1.832 -7.407 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.364 -1.669 -7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.960 -3.364 -7.125 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.692 -2.656 -5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.244 -3.227 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.267 -1.094 -3.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.598 -1.049 -4.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.686 -0.342 -5.246 1.00 0.00 H new ATOM 179 N CYS A 11 -4.442 -3.052 -2.612 1.00 0.00 N ATOM 180 CA CYS A 11 -4.165 -3.820 -1.414 1.00 0.00 C ATOM 181 C CYS A 11 -5.434 -4.357 -0.772 1.00 0.00 C ATOM 182 O CYS A 11 -6.449 -3.663 -0.689 1.00 0.00 O ATOM 183 CB CYS A 11 -3.412 -2.949 -0.414 1.00 0.00 C ATOM 184 SG CYS A 11 -4.107 -1.272 -0.233 1.00 0.00 S ATOM 0 H CYS A 11 -4.897 -2.154 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.555 -4.676 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.416 -3.441 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.371 -2.869 -0.727 1.00 0.00 H new ATOM 189 N ARG A 12 -5.360 -5.592 -0.301 1.00 0.00 N ATOM 190 CA ARG A 12 -6.482 -6.229 0.371 1.00 0.00 C ATOM 191 C ARG A 12 -6.296 -6.103 1.883 1.00 0.00 C ATOM 192 O ARG A 12 -7.130 -6.552 2.668 1.00 0.00 O ATOM 193 CB ARG A 12 -6.598 -7.703 -0.037 1.00 0.00 C ATOM 194 CG ARG A 12 -5.414 -8.556 0.389 1.00 0.00 C ATOM 195 CD ARG A 12 -5.521 -9.973 -0.148 1.00 0.00 C ATOM 196 NE ARG A 12 -6.725 -10.656 0.330 1.00 0.00 N ATOM 197 CZ ARG A 12 -7.045 -11.913 0.010 1.00 0.00 C ATOM 198 NH1 ARG A 12 -6.249 -12.620 -0.786 1.00 0.00 N ATOM 199 NH2 ARG A 12 -8.162 -12.458 0.486 1.00 0.00 N ATOM 0 H ARG A 12 -4.528 -6.177 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.406 -5.731 0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.507 -8.119 0.396 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.705 -7.763 -1.120 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.490 -8.100 0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.357 -8.582 1.477 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.528 -9.947 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.640 -10.541 0.152 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.357 -10.141 0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.393 -12.203 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.494 -13.580 -1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.774 -11.916 1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.406 -13.418 0.241 1.00 0.00 H new ATOM 213 N ARG A 13 -5.181 -5.477 2.264 1.00 0.00 N ATOM 214 CA ARG A 13 -4.819 -5.245 3.661 1.00 0.00 C ATOM 215 C ARG A 13 -3.466 -4.552 3.727 1.00 0.00 C ATOM 216 O ARG A 13 -2.730 -4.531 2.745 1.00 0.00 O ATOM 217 CB ARG A 13 -4.761 -6.546 4.473 1.00 0.00 C ATOM 218 CG ARG A 13 -3.796 -7.587 3.930 1.00 0.00 C ATOM 219 CD ARG A 13 -3.813 -8.860 4.762 1.00 0.00 C ATOM 220 NE ARG A 13 -3.653 -8.591 6.196 1.00 0.00 N ATOM 221 CZ ARG A 13 -3.464 -9.538 7.119 1.00 0.00 C ATOM 222 NH1 ARG A 13 -3.360 -10.814 6.759 1.00 0.00 N ATOM 223 NH2 ARG A 13 -3.374 -9.203 8.405 1.00 0.00 N ATOM 0 H ARG A 13 -4.496 -5.113 1.602 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.594 -4.616 4.098 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.478 -6.307 5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.760 -6.980 4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.058 -7.823 2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.787 -7.175 3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.753 -9.387 4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.013 -9.521 4.427 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.688 -7.620 6.507 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.424 -11.073 5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.216 -11.534 7.467 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.449 -8.225 8.684 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.230 -9.925 9.111 1.00 0.00 H new ATOM 237 N ASP A 14 -3.152 -3.985 4.879 1.00 0.00 N ATOM 238 CA ASP A 14 -1.885 -3.278 5.080 1.00 0.00 C ATOM 239 C ASP A 14 -0.709 -4.202 4.809 1.00 0.00 C ATOM 240 O ASP A 14 0.234 -3.841 4.112 1.00 0.00 O ATOM 241 CB ASP A 14 -1.785 -2.758 6.513 1.00 0.00 C ATOM 242 CG ASP A 14 -3.095 -2.195 7.017 1.00 0.00 C ATOM 243 OD1 ASP A 14 -4.046 -2.994 7.192 1.00 0.00 O ATOM 244 OD2 ASP A 14 -3.178 -0.971 7.217 1.00 0.00 O ATOM 0 H ASP A 14 -3.758 -3.997 5.699 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.856 -2.439 4.384 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.465 -3.568 7.169 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.018 -1.985 6.563 1.00 0.00 H new ATOM 249 N SER A 15 -0.785 -5.402 5.371 1.00 0.00 N ATOM 250 CA SER A 15 0.261 -6.406 5.213 1.00 0.00 C ATOM 251 C SER A 15 0.387 -6.863 3.757 1.00 0.00 C ATOM 252 O SER A 15 1.346 -7.537 3.392 1.00 0.00 O ATOM 253 CB SER A 15 -0.035 -7.604 6.119 1.00 0.00 C ATOM 254 OG SER A 15 0.965 -8.598 6.017 1.00 0.00 O ATOM 0 H SER A 15 -1.570 -5.706 5.947 1.00 0.00 H new ATOM 0 HA SER A 15 1.211 -5.956 5.501 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.110 -7.268 7.153 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.001 -8.032 5.852 1.00 0.00 H new ATOM 0 HG SER A 15 1.374 -8.560 5.127 1.00 0.00 H new ATOM 260 N ASP A 16 -0.588 -6.490 2.936 1.00 0.00 N ATOM 261 CA ASP A 16 -0.592 -6.850 1.520 1.00 0.00 C ATOM 262 C ASP A 16 0.278 -5.869 0.723 1.00 0.00 C ATOM 263 O ASP A 16 0.438 -5.983 -0.495 1.00 0.00 O ATOM 264 CB ASP A 16 -2.032 -6.829 1.004 1.00 0.00 C ATOM 265 CG ASP A 16 -2.190 -7.357 -0.403 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.391 -8.213 -0.827 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.133 -6.918 -1.092 1.00 0.00 O ATOM 0 H ASP A 16 -1.392 -5.934 3.228 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.179 -7.851 1.395 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.656 -7.420 1.675 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.405 -5.805 1.041 1.00 0.00 H new ATOM 272 N CYS A 17 0.831 -4.893 1.424 1.00 0.00 N ATOM 273 CA CYS A 17 1.676 -3.885 0.807 1.00 0.00 C ATOM 274 C CYS A 17 3.152 -4.134 1.115 1.00 0.00 C ATOM 275 O CYS A 17 3.506 -4.557 2.212 1.00 0.00 O ATOM 276 CB CYS A 17 1.243 -2.498 1.266 1.00 0.00 C ATOM 277 SG CYS A 17 -0.376 -1.990 0.607 1.00 0.00 S ATOM 0 H CYS A 17 0.708 -4.778 2.430 1.00 0.00 H new ATOM 0 HA CYS A 17 1.559 -3.947 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.206 -2.479 2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.996 -1.771 0.960 1.00 0.00 H new ATOM 282 N PRO A 18 4.032 -3.894 0.127 1.00 0.00 N ATOM 283 CA PRO A 18 5.478 -4.110 0.274 1.00 0.00 C ATOM 284 C PRO A 18 6.162 -3.083 1.180 1.00 0.00 C ATOM 285 O PRO A 18 5.777 -1.914 1.219 1.00 0.00 O ATOM 286 CB PRO A 18 6.002 -3.986 -1.159 1.00 0.00 C ATOM 287 CG PRO A 18 5.012 -3.118 -1.855 1.00 0.00 C ATOM 288 CD PRO A 18 3.679 -3.409 -1.224 1.00 0.00 C ATOM 0 HA PRO A 18 5.686 -5.069 0.748 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.998 -3.544 -1.179 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.077 -4.962 -1.638 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.273 -2.065 -1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.991 -3.331 -2.924 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.054 -2.517 -1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.124 -4.160 -1.787 1.00 0.00 H new ATOM 296 N GLY A 19 7.187 -3.532 1.900 1.00 0.00 N ATOM 297 CA GLY A 19 7.922 -2.650 2.789 1.00 0.00 C ATOM 298 C GLY A 19 7.035 -2.038 3.850 1.00 0.00 C ATOM 299 O GLY A 19 6.252 -2.739 4.486 1.00 0.00 O ATOM 0 H GLY A 19 7.522 -4.495 1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.726 -3.208 3.268 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.389 -1.856 2.206 1.00 0.00 H new ATOM 303 N GLU A 20 7.149 -0.729 4.033 1.00 0.00 N ATOM 304 CA GLU A 20 6.334 -0.035 5.017 1.00 0.00 C ATOM 305 C GLU A 20 5.110 0.594 4.363 1.00 0.00 C ATOM 306 O GLU A 20 4.488 1.495 4.931 1.00 0.00 O ATOM 307 CB GLU A 20 7.142 1.042 5.738 1.00 0.00 C ATOM 308 CG GLU A 20 8.286 0.502 6.576 1.00 0.00 C ATOM 309 CD GLU A 20 8.637 1.435 7.715 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.766 1.670 8.573 1.00 0.00 O ATOM 311 OE2 GLU A 20 9.769 1.956 7.751 1.00 0.00 O ATOM 0 H GLU A 20 7.794 -0.131 3.516 1.00 0.00 H new ATOM 0 HA GLU A 20 6.004 -0.773 5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.543 1.736 4.999 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.473 1.613 6.381 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.014 -0.474 6.977 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.162 0.354 5.944 1.00 0.00 H new ATOM 318 N CYS A 21 4.752 0.110 3.181 1.00 0.00 N ATOM 319 CA CYS A 21 3.585 0.625 2.484 1.00 0.00 C ATOM 320 C CYS A 21 2.328 0.217 3.232 1.00 0.00 C ATOM 321 O CYS A 21 2.225 -0.912 3.713 1.00 0.00 O ATOM 322 CB CYS A 21 3.533 0.103 1.047 1.00 0.00 C ATOM 323 SG CYS A 21 4.860 0.729 -0.029 1.00 0.00 S ATOM 0 H CYS A 21 5.249 -0.632 2.689 1.00 0.00 H new ATOM 0 HA CYS A 21 3.651 1.712 2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.581 -0.986 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.571 0.371 0.610 1.00 0.00 H new ATOM 328 N ILE A 22 1.374 1.122 3.332 1.00 0.00 N ATOM 329 CA ILE A 22 0.138 0.824 4.025 1.00 0.00 C ATOM 330 C ILE A 22 -1.038 0.940 3.074 1.00 0.00 C ATOM 331 O ILE A 22 -0.971 1.654 2.070 1.00 0.00 O ATOM 332 CB ILE A 22 -0.075 1.731 5.257 1.00 0.00 C ATOM 333 CG1 ILE A 22 0.051 3.208 4.878 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.922 1.373 6.353 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.193 4.153 6.037 1.00 0.00 C ATOM 0 H ILE A 22 1.431 2.064 2.945 1.00 0.00 H new ATOM 0 HA ILE A 22 0.208 -0.201 4.388 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.084 1.566 5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.048 3.388 4.477 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.658 3.432 4.081 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.762 2.019 7.216 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.781 0.333 6.647 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.937 1.510 5.980 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.087 5.183 5.695 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.200 4.001 6.425 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.533 3.956 6.826 1.00 0.00 H new ATOM 347 N CYS A 23 -2.104 0.223 3.372 1.00 0.00 N ATOM 348 CA CYS A 23 -3.278 0.244 2.522 1.00 0.00 C ATOM 349 C CYS A 23 -4.059 1.519 2.740 1.00 0.00 C ATOM 350 O CYS A 23 -4.741 1.695 3.749 1.00 0.00 O ATOM 351 CB CYS A 23 -4.154 -0.984 2.781 1.00 0.00 C ATOM 352 SG CYS A 23 -5.287 -1.391 1.415 1.00 0.00 S ATOM 0 H CYS A 23 -2.181 -0.378 4.192 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.955 0.213 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.510 -1.842 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.738 -0.816 3.686 1.00 0.00 H new ATOM 357 N LYS A 24 -3.935 2.417 1.786 1.00 0.00 N ATOM 358 CA LYS A 24 -4.609 3.691 1.856 1.00 0.00 C ATOM 359 C LYS A 24 -6.084 3.538 1.481 1.00 0.00 C ATOM 360 O LYS A 24 -6.448 2.587 0.799 1.00 0.00 O ATOM 361 CB LYS A 24 -3.895 4.684 0.945 1.00 0.00 C ATOM 362 CG LYS A 24 -3.790 6.073 1.537 1.00 0.00 C ATOM 363 CD LYS A 24 -3.358 6.041 3.001 1.00 0.00 C ATOM 364 CE LYS A 24 -1.940 5.509 3.178 1.00 0.00 C ATOM 365 NZ LYS A 24 -0.908 6.531 2.861 1.00 0.00 N ATOM 0 H LYS A 24 -3.369 2.284 0.948 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.576 4.071 2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.893 4.312 0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.426 4.741 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.074 6.659 0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.754 6.576 1.454 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.420 7.046 3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.050 5.418 3.568 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.808 5.169 4.205 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.798 4.641 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.030 6.058 2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.249 7.141 2.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.722 7.110 3.705 1.00 0.00 H new ATOM 379 N GLY A 25 -6.920 4.471 1.954 1.00 0.00 N ATOM 380 CA GLY A 25 -8.363 4.433 1.689 1.00 0.00 C ATOM 381 C GLY A 25 -8.716 4.196 0.229 1.00 0.00 C ATOM 382 O GLY A 25 -9.727 3.568 -0.077 1.00 0.00 O ATOM 0 H GLY A 25 -6.621 5.263 2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.813 3.645 2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.806 5.375 2.011 1.00 0.00 H new ATOM 386 N ASN A 26 -7.869 4.691 -0.663 1.00 0.00 N ATOM 387 CA ASN A 26 -8.056 4.535 -2.108 1.00 0.00 C ATOM 388 C ASN A 26 -8.016 3.049 -2.511 1.00 0.00 C ATOM 389 O ASN A 26 -8.461 2.660 -3.592 1.00 0.00 O ATOM 390 CB ASN A 26 -6.971 5.359 -2.829 1.00 0.00 C ATOM 391 CG ASN A 26 -6.588 4.839 -4.203 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.308 4.545 -4.370 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.415 4.729 -5.103 1.00 0.00 N flip ATOM 0 H ASN A 26 -7.030 5.213 -0.410 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.038 4.906 -2.402 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.321 6.387 -2.929 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.079 5.385 -2.204 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.392 4.967 -4.930 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.126 4.400 -6.024 1.00 0.00 H new ATOM 400 N GLY A 27 -7.497 2.217 -1.621 1.00 0.00 N ATOM 401 CA GLY A 27 -7.417 0.796 -1.878 1.00 0.00 C ATOM 402 C GLY A 27 -6.145 0.435 -2.603 1.00 0.00 C ATOM 403 O GLY A 27 -6.057 -0.615 -3.249 1.00 0.00 O ATOM 0 H GLY A 27 -7.126 2.506 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.466 0.252 -0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.276 0.484 -2.472 1.00 0.00 H new ATOM 407 N TYR A 28 -5.157 1.305 -2.475 1.00 0.00 N ATOM 408 CA TYR A 28 -3.856 1.106 -3.087 1.00 0.00 C ATOM 409 C TYR A 28 -2.774 1.227 -2.039 1.00 0.00 C ATOM 410 O TYR A 28 -2.971 1.838 -0.982 1.00 0.00 O ATOM 411 CB TYR A 28 -3.576 2.120 -4.201 1.00 0.00 C ATOM 412 CG TYR A 28 -4.136 1.757 -5.562 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.453 1.353 -5.721 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.335 1.830 -6.696 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.954 1.029 -6.965 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.830 1.507 -7.943 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.141 1.108 -8.071 1.00 0.00 C ATOM 418 OH TYR A 28 -5.640 0.782 -9.309 1.00 0.00 O ATOM 0 H TYR A 28 -5.236 2.171 -1.942 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.859 0.109 -3.527 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.986 3.085 -3.903 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.497 2.247 -4.292 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.097 1.291 -4.857 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.307 2.145 -6.599 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.982 0.714 -7.070 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.193 1.567 -8.813 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.938 0.892 -9.984 1.00 0.00 H new ATOM 428 N CYS A 29 -1.644 0.649 -2.353 1.00 0.00 N ATOM 429 CA CYS A 29 -0.493 0.671 -1.472 1.00 0.00 C ATOM 430 C CYS A 29 0.209 2.016 -1.545 1.00 0.00 C ATOM 431 O CYS A 29 0.650 2.435 -2.615 1.00 0.00 O ATOM 432 CB CYS A 29 0.468 -0.451 -1.860 1.00 0.00 C ATOM 433 SG CYS A 29 -0.130 -2.112 -1.408 1.00 0.00 S ATOM 0 H CYS A 29 -1.490 0.147 -3.228 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.828 0.518 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.639 -0.416 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.430 -0.277 -1.378 1.00 0.00 H new ATOM 438 N GLY A 30 0.304 2.691 -0.412 1.00 0.00 N ATOM 439 CA GLY A 30 0.955 3.981 -0.378 1.00 0.00 C ATOM 440 C GLY A 30 0.969 4.564 1.012 1.00 0.00 C ATOM 441 O GLY A 30 1.076 3.785 1.983 1.00 0.00 O ATOM 442 OXT GLY A 30 0.844 5.800 1.140 1.00 0.00 O ATOM 0 H GLY A 30 -0.058 2.368 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.978 3.882 -0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.442 4.665 -1.054 1.00 0.00 H new TER 446 GLY A 30