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 Single : A 1 GLY N :NH3+ -137:sc= 0.0676 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= 0.433 (180deg=0.432) USER MOD Single : A 11 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.59) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00453 USER MOD Single : A 24 ASN : amide:sc= -0.0187 K(o=-0.019,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.220 5.267 -0.831 1.00 0.00 N ATOM 2 CA GLY A 1 9.038 4.176 0.169 1.00 0.00 C ATOM 3 C GLY A 1 7.569 3.756 0.235 1.00 0.00 C ATOM 4 O GLY A 1 6.798 4.015 -0.669 1.00 0.00 O ATOM 0 H1 GLY A 1 10.073 5.081 -1.396 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.391 5.305 -1.458 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.323 6.177 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.656 3.320 -0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.371 4.514 1.150 1.00 0.00 H new ATOM 10 N CYS A 2 7.238 3.113 1.326 1.00 0.00 N ATOM 11 CA CYS A 2 5.839 2.635 1.547 1.00 0.00 C ATOM 12 C CYS A 2 4.773 3.756 1.510 1.00 0.00 C ATOM 13 O CYS A 2 3.715 3.544 0.946 1.00 0.00 O ATOM 14 CB CYS A 2 5.782 1.901 2.903 1.00 0.00 C ATOM 15 SG CYS A 2 4.359 0.820 3.192 1.00 0.00 S ATOM 0 H CYS A 2 7.886 2.896 2.083 1.00 0.00 H new ATOM 0 HA CYS A 2 5.593 1.970 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.688 1.303 3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.805 2.650 3.695 1.00 0.00 H new ATOM 20 N PRO A 3 5.050 4.905 2.092 1.00 0.00 N ATOM 21 CA PRO A 3 4.082 6.029 2.136 1.00 0.00 C ATOM 22 C PRO A 3 3.929 6.635 0.734 1.00 0.00 C ATOM 23 O PRO A 3 4.905 6.945 0.077 1.00 0.00 O ATOM 24 CB PRO A 3 4.651 7.023 3.163 1.00 0.00 C ATOM 25 CG PRO A 3 5.982 6.408 3.693 1.00 0.00 C ATOM 26 CD PRO A 3 6.329 5.231 2.767 1.00 0.00 C ATOM 0 HA PRO A 3 3.080 5.721 2.435 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.830 7.995 2.703 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.946 7.182 3.979 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.779 7.151 3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.868 6.069 4.723 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.100 5.506 2.047 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.709 4.380 3.332 1.00 0.00 H new ATOM 34 N ARG A 4 2.693 6.779 0.331 1.00 0.00 N ATOM 35 CA ARG A 4 2.357 7.348 -1.000 1.00 0.00 C ATOM 36 C ARG A 4 0.860 7.692 -1.041 1.00 0.00 C ATOM 37 O ARG A 4 0.180 7.628 -0.034 1.00 0.00 O ATOM 38 CB ARG A 4 2.702 6.301 -2.112 1.00 0.00 C ATOM 39 CG ARG A 4 3.952 6.710 -2.926 1.00 0.00 C ATOM 40 CD ARG A 4 3.772 8.114 -3.561 1.00 0.00 C ATOM 41 NE ARG A 4 4.760 8.287 -4.673 1.00 0.00 N ATOM 42 CZ ARG A 4 6.035 8.058 -4.489 1.00 0.00 C ATOM 43 NH1 ARG A 4 6.603 8.418 -3.370 1.00 0.00 N ATOM 44 NH2 ARG A 4 6.702 7.472 -5.444 1.00 0.00 N ATOM 0 H ARG A 4 1.881 6.516 0.890 1.00 0.00 H new ATOM 0 HA ARG A 4 2.936 8.255 -1.174 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.871 5.327 -1.653 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.851 6.193 -2.784 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.828 6.711 -2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.136 5.974 -3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.757 8.226 -3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.917 8.888 -2.807 1.00 0.00 H new ATOM 0 HE ARG A 4 4.433 8.589 -5.591 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.053 8.876 -2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.597 8.241 -3.223 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.229 7.205 -6.307 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.697 7.281 -5.328 1.00 0.00 H new ATOM 58 N LEU A 5 0.398 8.052 -2.212 1.00 0.00 N ATOM 59 CA LEU A 5 -1.031 8.416 -2.423 1.00 0.00 C ATOM 60 C LEU A 5 -1.975 7.238 -2.099 1.00 0.00 C ATOM 61 O LEU A 5 -1.528 6.178 -1.709 1.00 0.00 O ATOM 62 CB LEU A 5 -1.201 8.861 -3.900 1.00 0.00 C ATOM 63 CG LEU A 5 -0.902 10.379 -4.042 1.00 0.00 C ATOM 64 CD1 LEU A 5 0.612 10.650 -3.867 1.00 0.00 C ATOM 65 CD2 LEU A 5 -1.337 10.845 -5.447 1.00 0.00 C ATOM 0 H LEU A 5 0.972 8.109 -3.053 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.299 9.228 -1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.528 8.289 -4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.216 8.650 -4.236 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.450 10.923 -3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.805 11.718 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.929 10.317 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.170 10.106 -4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.131 11.910 -5.557 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.783 10.288 -6.203 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.405 10.667 -5.575 1.00 0.00 H new ATOM 77 N LEU A 6 -3.251 7.485 -2.278 1.00 0.00 N ATOM 78 CA LEU A 6 -4.337 6.484 -2.024 1.00 0.00 C ATOM 79 C LEU A 6 -4.069 5.103 -2.670 1.00 0.00 C ATOM 80 O LEU A 6 -4.575 4.805 -3.735 1.00 0.00 O ATOM 81 CB LEU A 6 -5.667 7.096 -2.564 1.00 0.00 C ATOM 82 CG LEU A 6 -6.354 8.069 -1.555 1.00 0.00 C ATOM 83 CD1 LEU A 6 -7.000 7.280 -0.397 1.00 0.00 C ATOM 84 CD2 LEU A 6 -5.362 9.118 -0.997 1.00 0.00 C ATOM 0 H LEU A 6 -3.599 8.386 -2.606 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.389 6.291 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.462 7.631 -3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.358 6.289 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.131 8.605 -2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.474 7.975 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.750 6.597 -0.796 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.233 6.710 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.881 9.775 -0.299 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.548 8.610 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.957 9.709 -1.819 1.00 0.00 H new ATOM 96 N MET A 7 -3.284 4.303 -1.991 1.00 0.00 N ATOM 97 CA MET A 7 -2.927 2.937 -2.489 1.00 0.00 C ATOM 98 C MET A 7 -3.797 1.840 -1.852 1.00 0.00 C ATOM 99 O MET A 7 -3.645 1.518 -0.687 1.00 0.00 O ATOM 100 CB MET A 7 -1.429 2.693 -2.175 1.00 0.00 C ATOM 101 CG MET A 7 -0.980 1.308 -2.690 1.00 0.00 C ATOM 102 SD MET A 7 0.796 0.954 -2.658 1.00 0.00 S ATOM 103 CE MET A 7 1.253 1.722 -4.232 1.00 0.00 C ATOM 0 H MET A 7 -2.866 4.545 -1.092 1.00 0.00 H new ATOM 0 HA MET A 7 -3.111 2.890 -3.562 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.824 3.472 -2.639 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.263 2.758 -1.100 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.488 0.546 -2.099 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.328 1.199 -3.717 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.325 1.607 -4.395 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.709 1.240 -5.044 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.001 2.782 -4.206 1.00 0.00 H new ATOM 113 N ARG A 8 -4.681 1.307 -2.659 1.00 0.00 N ATOM 114 CA ARG A 8 -5.605 0.221 -2.199 1.00 0.00 C ATOM 115 C ARG A 8 -4.849 -1.112 -2.172 1.00 0.00 C ATOM 116 O ARG A 8 -3.929 -1.316 -2.943 1.00 0.00 O ATOM 117 CB ARG A 8 -6.800 0.092 -3.167 1.00 0.00 C ATOM 118 CG ARG A 8 -7.594 1.416 -3.244 1.00 0.00 C ATOM 119 CD ARG A 8 -7.252 2.180 -4.547 1.00 0.00 C ATOM 120 NE ARG A 8 -7.304 3.649 -4.271 1.00 0.00 N ATOM 121 CZ ARG A 8 -8.441 4.284 -4.130 1.00 0.00 C ATOM 122 NH1 ARG A 8 -9.575 3.654 -4.283 1.00 0.00 N ATOM 123 NH2 ARG A 8 -8.406 5.552 -3.833 1.00 0.00 N ATOM 0 H ARG A 8 -4.804 1.583 -3.633 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.970 0.469 -1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.441 -0.180 -4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.457 -0.712 -2.835 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.663 1.208 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.361 2.037 -2.379 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.261 1.897 -4.901 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.959 1.919 -5.335 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.431 4.170 -4.190 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.579 2.660 -4.514 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.456 4.156 -4.172 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.509 6.024 -3.717 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.275 6.073 -3.717 1.00 0.00 H new ATOM 137 N CYS A 9 -5.261 -1.978 -1.282 1.00 0.00 N ATOM 138 CA CYS A 9 -4.612 -3.317 -1.155 1.00 0.00 C ATOM 139 C CYS A 9 -5.503 -4.419 -1.727 1.00 0.00 C ATOM 140 O CYS A 9 -6.710 -4.293 -1.800 1.00 0.00 O ATOM 141 CB CYS A 9 -4.328 -3.621 0.328 1.00 0.00 C ATOM 142 SG CYS A 9 -5.632 -4.420 1.299 1.00 0.00 S ATOM 0 H CYS A 9 -6.028 -1.812 -0.631 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.679 -3.293 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.442 -4.254 0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.075 -2.681 0.819 1.00 0.00 H new ATOM 147 N LYS A 10 -4.833 -5.470 -2.112 1.00 0.00 N ATOM 148 CA LYS A 10 -5.448 -6.682 -2.698 1.00 0.00 C ATOM 149 C LYS A 10 -5.008 -7.882 -1.841 1.00 0.00 C ATOM 150 O LYS A 10 -5.618 -8.933 -1.856 1.00 0.00 O ATOM 151 CB LYS A 10 -4.969 -6.836 -4.162 1.00 0.00 C ATOM 152 CG LYS A 10 -3.445 -6.570 -4.277 1.00 0.00 C ATOM 153 CD LYS A 10 -2.992 -6.713 -5.746 1.00 0.00 C ATOM 154 CE LYS A 10 -3.242 -5.394 -6.511 1.00 0.00 C ATOM 155 NZ LYS A 10 -2.079 -4.477 -6.346 1.00 0.00 N ATOM 0 H LYS A 10 -3.818 -5.533 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.536 -6.617 -2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.195 -7.841 -4.519 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.513 -6.141 -4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.214 -5.569 -3.913 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.897 -7.272 -3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.933 -6.970 -5.785 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.535 -7.528 -6.224 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.403 -5.603 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.148 -4.915 -6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.265 -3.587 -6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.934 -4.279 -5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.226 -4.925 -6.737 1.00 0.00 H new ATOM 169 N GLN A 11 -3.943 -7.642 -1.120 1.00 0.00 N ATOM 170 CA GLN A 11 -3.313 -8.634 -0.200 1.00 0.00 C ATOM 171 C GLN A 11 -2.665 -7.783 0.899 1.00 0.00 C ATOM 172 O GLN A 11 -2.333 -6.638 0.661 1.00 0.00 O ATOM 173 CB GLN A 11 -2.219 -9.440 -0.927 1.00 0.00 C ATOM 174 CG GLN A 11 -2.840 -10.489 -1.885 1.00 0.00 C ATOM 175 CD GLN A 11 -2.787 -9.983 -3.334 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.791 -9.870 -4.008 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.630 -9.668 -3.847 1.00 0.00 N ATOM 0 H GLN A 11 -3.459 -6.744 -1.135 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.042 -9.349 0.181 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.578 -8.762 -1.491 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.586 -9.942 -0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.300 -11.432 -1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.873 -10.687 -1.599 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.782 -9.760 -3.288 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.573 -9.330 -4.808 1.00 0.00 H new ATOM 186 N ASP A 12 -2.496 -8.341 2.070 1.00 0.00 N ATOM 187 CA ASP A 12 -1.870 -7.568 3.180 1.00 0.00 C ATOM 188 C ASP A 12 -0.512 -6.993 2.727 1.00 0.00 C ATOM 189 O ASP A 12 -0.198 -5.845 2.976 1.00 0.00 O ATOM 190 CB ASP A 12 -1.694 -8.508 4.382 1.00 0.00 C ATOM 191 CG ASP A 12 -1.232 -7.683 5.592 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.100 -7.100 6.223 1.00 0.00 O ATOM 193 OD2 ASP A 12 -0.032 -7.684 5.812 1.00 0.00 O ATOM 0 H ASP A 12 -2.764 -9.297 2.304 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.506 -6.729 3.463 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.633 -9.014 4.606 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.962 -9.282 4.152 1.00 0.00 H new ATOM 198 N SER A 13 0.241 -7.836 2.065 1.00 0.00 N ATOM 199 CA SER A 13 1.583 -7.479 1.540 1.00 0.00 C ATOM 200 C SER A 13 1.533 -6.664 0.225 1.00 0.00 C ATOM 201 O SER A 13 2.493 -6.653 -0.522 1.00 0.00 O ATOM 202 CB SER A 13 2.366 -8.792 1.330 1.00 0.00 C ATOM 203 OG SER A 13 1.620 -9.496 0.345 1.00 0.00 O ATOM 0 H SER A 13 -0.038 -8.796 1.862 1.00 0.00 H new ATOM 0 HA SER A 13 2.075 -6.831 2.265 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.384 -8.598 0.993 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.440 -9.363 2.256 1.00 0.00 H new ATOM 0 HG SER A 13 2.058 -10.351 0.152 1.00 0.00 H new ATOM 209 N ASP A 14 0.423 -6.009 -0.023 1.00 0.00 N ATOM 210 CA ASP A 14 0.254 -5.185 -1.267 1.00 0.00 C ATOM 211 C ASP A 14 1.403 -4.177 -1.450 1.00 0.00 C ATOM 212 O ASP A 14 1.826 -3.921 -2.560 1.00 0.00 O ATOM 213 CB ASP A 14 -1.103 -4.451 -1.167 1.00 0.00 C ATOM 214 CG ASP A 14 -1.255 -3.393 -2.279 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.511 -3.807 -3.396 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.107 -2.228 -1.951 1.00 0.00 O ATOM 0 H ASP A 14 -0.389 -6.010 0.595 1.00 0.00 H new ATOM 0 HA ASP A 14 0.275 -5.839 -2.139 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.915 -5.174 -1.238 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.187 -3.971 -0.192 1.00 0.00 H new ATOM 221 N CYS A 15 1.863 -3.644 -0.346 1.00 0.00 N ATOM 222 CA CYS A 15 2.979 -2.649 -0.372 1.00 0.00 C ATOM 223 C CYS A 15 4.340 -3.347 -0.180 1.00 0.00 C ATOM 224 O CYS A 15 4.414 -4.561 -0.145 1.00 0.00 O ATOM 225 CB CYS A 15 2.705 -1.621 0.740 1.00 0.00 C ATOM 226 SG CYS A 15 1.715 -0.186 0.259 1.00 0.00 S ATOM 0 H CYS A 15 1.507 -3.859 0.585 1.00 0.00 H new ATOM 0 HA CYS A 15 3.025 -2.146 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.199 -2.129 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.661 -1.267 1.125 1.00 0.00 H new ATOM 231 N LEU A 16 5.375 -2.552 -0.060 1.00 0.00 N ATOM 232 CA LEU A 16 6.764 -3.084 0.130 1.00 0.00 C ATOM 233 C LEU A 16 6.889 -3.990 1.367 1.00 0.00 C ATOM 234 O LEU A 16 6.219 -3.784 2.360 1.00 0.00 O ATOM 235 CB LEU A 16 7.737 -1.893 0.264 1.00 0.00 C ATOM 236 CG LEU A 16 7.938 -1.191 -1.116 1.00 0.00 C ATOM 237 CD1 LEU A 16 6.915 -0.042 -1.287 1.00 0.00 C ATOM 238 CD2 LEU A 16 9.362 -0.601 -1.183 1.00 0.00 C ATOM 0 H LEU A 16 5.315 -1.534 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 16 7.008 -3.695 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.348 -1.178 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.697 -2.242 0.644 1.00 0.00 H new ATOM 0 HG LEU A 16 7.793 -1.924 -1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.066 0.439 -2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.903 -0.445 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.054 0.690 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.507 -0.110 -2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.493 0.125 -0.381 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.093 -1.401 -1.070 1.00 0.00 H new ATOM 250 N ALA A 17 7.759 -4.966 1.259 1.00 0.00 N ATOM 251 CA ALA A 17 7.999 -5.937 2.378 1.00 0.00 C ATOM 252 C ALA A 17 8.228 -5.215 3.719 1.00 0.00 C ATOM 253 O ALA A 17 9.257 -4.604 3.935 1.00 0.00 O ATOM 254 CB ALA A 17 9.226 -6.794 2.022 1.00 0.00 C ATOM 0 H ALA A 17 8.324 -5.135 0.427 1.00 0.00 H new ATOM 0 HA ALA A 17 7.116 -6.565 2.497 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.417 -7.507 2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.036 -7.334 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.096 -6.149 1.895 1.00 0.00 H new ATOM 260 N GLY A 18 7.239 -5.319 4.570 1.00 0.00 N ATOM 261 CA GLY A 18 7.286 -4.677 5.922 1.00 0.00 C ATOM 262 C GLY A 18 5.926 -4.038 6.224 1.00 0.00 C ATOM 263 O GLY A 18 5.499 -3.988 7.361 1.00 0.00 O ATOM 0 H GLY A 18 6.379 -5.834 4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.529 -5.419 6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.071 -3.921 5.952 1.00 0.00 H new ATOM 267 N CYS A 19 5.292 -3.566 5.180 1.00 0.00 N ATOM 268 CA CYS A 19 3.961 -2.912 5.291 1.00 0.00 C ATOM 269 C CYS A 19 2.858 -3.974 5.366 1.00 0.00 C ATOM 270 O CYS A 19 3.082 -5.132 5.063 1.00 0.00 O ATOM 271 CB CYS A 19 3.786 -2.025 4.064 1.00 0.00 C ATOM 272 SG CYS A 19 5.186 -0.978 3.595 1.00 0.00 S ATOM 0 H CYS A 19 5.657 -3.611 4.229 1.00 0.00 H new ATOM 0 HA CYS A 19 3.895 -2.311 6.198 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.544 -2.665 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.924 -1.380 4.233 1.00 0.00 H new ATOM 277 N VAL A 20 1.696 -3.530 5.766 1.00 0.00 N ATOM 278 CA VAL A 20 0.514 -4.414 5.901 1.00 0.00 C ATOM 279 C VAL A 20 -0.751 -3.622 5.559 1.00 0.00 C ATOM 280 O VAL A 20 -0.766 -2.413 5.693 1.00 0.00 O ATOM 281 CB VAL A 20 0.415 -4.952 7.362 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.657 -5.802 7.719 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.304 -3.781 8.373 1.00 0.00 C ATOM 0 H VAL A 20 1.518 -2.556 6.012 1.00 0.00 H new ATOM 0 HA VAL A 20 0.615 -5.258 5.218 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.480 -5.572 7.423 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.566 -6.167 8.742 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.727 -6.649 7.037 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.555 -5.190 7.630 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.236 -4.179 9.385 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.186 -3.145 8.292 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.588 -3.194 8.154 1.00 0.00 H new ATOM 293 N CYS A 21 -1.772 -4.317 5.128 1.00 0.00 N ATOM 294 CA CYS A 21 -3.049 -3.618 4.778 1.00 0.00 C ATOM 295 C CYS A 21 -3.858 -3.435 6.066 1.00 0.00 C ATOM 296 O CYS A 21 -3.893 -4.316 6.904 1.00 0.00 O ATOM 297 CB CYS A 21 -3.858 -4.458 3.781 1.00 0.00 C ATOM 298 SG CYS A 21 -5.390 -3.708 3.175 1.00 0.00 S ATOM 0 H CYS A 21 -1.780 -5.329 5.003 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.831 -2.653 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.222 -4.682 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.104 -5.409 4.253 1.00 0.00 H new ATOM 303 N GLY A 22 -4.484 -2.291 6.177 1.00 0.00 N ATOM 304 CA GLY A 22 -5.309 -1.952 7.357 1.00 0.00 C ATOM 305 C GLY A 22 -6.792 -2.240 7.078 1.00 0.00 C ATOM 306 O GLY A 22 -7.154 -2.467 5.941 1.00 0.00 O ATOM 0 H GLY A 22 -4.450 -1.558 5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.976 -2.530 8.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.178 -0.900 7.609 1.00 0.00 H new ATOM 310 N PRO A 23 -7.622 -2.217 8.099 1.00 0.00 N ATOM 311 CA PRO A 23 -9.085 -2.460 7.937 1.00 0.00 C ATOM 312 C PRO A 23 -9.700 -1.544 6.862 1.00 0.00 C ATOM 313 O PRO A 23 -10.673 -1.895 6.224 1.00 0.00 O ATOM 314 CB PRO A 23 -9.699 -2.229 9.328 1.00 0.00 C ATOM 315 CG PRO A 23 -8.524 -1.948 10.312 1.00 0.00 C ATOM 316 CD PRO A 23 -7.211 -1.949 9.503 1.00 0.00 C ATOM 0 HA PRO A 23 -9.288 -3.472 7.586 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.392 -1.388 9.307 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.267 -3.103 9.647 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.665 -0.988 10.808 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.491 -2.708 11.092 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.695 -0.992 9.587 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.525 -2.714 9.866 1.00 0.00 H new ATOM 324 N ASN A 24 -9.094 -0.392 6.708 1.00 0.00 N ATOM 325 CA ASN A 24 -9.540 0.625 5.715 1.00 0.00 C ATOM 326 C ASN A 24 -9.506 0.127 4.255 1.00 0.00 C ATOM 327 O ASN A 24 -10.102 0.738 3.390 1.00 0.00 O ATOM 328 CB ASN A 24 -8.634 1.877 5.861 1.00 0.00 C ATOM 329 CG ASN A 24 -7.134 1.534 5.722 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.737 0.410 5.491 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.261 2.495 5.858 1.00 0.00 N ATOM 0 H ASN A 24 -8.279 -0.109 7.252 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.584 0.854 5.929 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.908 2.612 5.104 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.810 2.339 6.832 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.265 2.295 5.770 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.575 3.446 6.052 1.00 0.00 H new ATOM 338 N GLY A 25 -8.813 -0.962 4.026 1.00 0.00 N ATOM 339 CA GLY A 25 -8.688 -1.553 2.674 1.00 0.00 C ATOM 340 C GLY A 25 -7.478 -0.969 1.931 1.00 0.00 C ATOM 341 O GLY A 25 -7.207 -1.329 0.804 1.00 0.00 O ATOM 0 H GLY A 25 -8.315 -1.477 4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.583 -2.635 2.754 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.597 -1.362 2.104 1.00 0.00 H new ATOM 345 N PHE A 26 -6.785 -0.080 2.596 1.00 0.00 N ATOM 346 CA PHE A 26 -5.580 0.594 2.036 1.00 0.00 C ATOM 347 C PHE A 26 -4.331 0.089 2.770 1.00 0.00 C ATOM 348 O PHE A 26 -4.431 -0.491 3.835 1.00 0.00 O ATOM 349 CB PHE A 26 -5.732 2.098 2.242 1.00 0.00 C ATOM 350 CG PHE A 26 -6.670 2.699 1.186 1.00 0.00 C ATOM 351 CD1 PHE A 26 -8.034 2.501 1.278 1.00 0.00 C ATOM 352 CD2 PHE A 26 -6.169 3.444 0.134 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.887 3.038 0.339 1.00 0.00 C ATOM 354 CE2 PHE A 26 -7.020 3.982 -0.806 1.00 0.00 C ATOM 355 CZ PHE A 26 -8.381 3.780 -0.705 1.00 0.00 C ATOM 0 H PHE A 26 -7.018 0.216 3.544 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.479 0.375 0.973 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.125 2.295 3.239 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.755 2.578 2.184 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.436 1.919 2.094 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.104 3.605 0.049 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.952 2.877 0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.621 4.563 -1.624 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.048 4.202 -1.442 1.00 0.00 H new ATOM 365 N CYS A 27 -3.190 0.328 2.175 1.00 0.00 N ATOM 366 CA CYS A 27 -1.893 -0.106 2.786 1.00 0.00 C ATOM 367 C CYS A 27 -1.686 0.503 4.187 1.00 0.00 C ATOM 368 O CYS A 27 -2.447 1.333 4.645 1.00 0.00 O ATOM 369 CB CYS A 27 -0.737 0.332 1.886 1.00 0.00 C ATOM 370 SG CYS A 27 -0.199 -0.764 0.553 1.00 0.00 S ATOM 0 H CYS A 27 -3.099 0.811 1.281 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.920 -1.191 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.013 1.286 1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.125 0.519 2.526 1.00 0.00 H new ATOM 375 N GLY A 28 -0.632 0.046 4.808 1.00 0.00 N ATOM 376 CA GLY A 28 -0.262 0.515 6.176 1.00 0.00 C ATOM 377 C GLY A 28 0.346 1.921 6.090 1.00 0.00 C ATOM 378 O GLY A 28 1.521 1.980 5.767 1.00 0.00 O ATOM 379 OXT GLY A 28 -0.401 2.851 6.349 1.00 0.00 O ATOM 0 H GLY A 28 0.003 -0.649 4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.143 0.527 6.818 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.452 -0.174 6.627 1.00 0.00 H new TER 383 GLY A 28