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 125:sc= 1.28 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0487 (180deg=0) USER MOD Single : A 7 MET CE :methyl 168:sc= 0 (180deg=-0.156) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.388 K(o=0.39,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.899 0.770 -6.073 1.00 0.00 N ATOM 2 CA GLY A 1 -10.433 0.962 -6.156 1.00 0.00 C ATOM 3 C GLY A 1 -9.747 0.782 -4.808 1.00 0.00 C ATOM 4 O GLY A 1 -10.302 0.173 -3.890 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.198 0.069 -6.780 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.152 0.432 -5.122 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.379 1.674 -6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.016 0.252 -6.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.221 1.961 -6.538 1.00 0.00 H new ATOM 10 N CYS A 2 -8.526 1.311 -4.669 1.00 0.00 N ATOM 11 CA CYS A 2 -7.713 1.212 -3.442 1.00 0.00 C ATOM 12 C CYS A 2 -8.402 1.884 -2.227 1.00 0.00 C ATOM 13 O CYS A 2 -8.789 3.055 -2.344 1.00 0.00 O ATOM 14 CB CYS A 2 -6.342 1.847 -3.714 1.00 0.00 C ATOM 15 SG CYS A 2 -5.148 1.740 -2.352 1.00 0.00 S ATOM 0 H CYS A 2 -8.064 1.829 -5.416 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.595 0.160 -3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.908 1.370 -4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.491 2.898 -3.962 1.00 0.00 H new ATOM 20 N PRO A 3 -8.560 1.195 -1.071 1.00 0.00 N ATOM 21 CA PRO A 3 -9.141 1.784 0.136 1.00 0.00 C ATOM 22 C PRO A 3 -8.202 2.819 0.772 1.00 0.00 C ATOM 23 O PRO A 3 -6.983 2.757 0.614 1.00 0.00 O ATOM 24 CB PRO A 3 -9.426 0.609 1.079 1.00 0.00 C ATOM 25 CG PRO A 3 -8.392 -0.435 0.665 1.00 0.00 C ATOM 26 CD PRO A 3 -8.273 -0.218 -0.842 1.00 0.00 C ATOM 0 HA PRO A 3 -10.055 2.333 -0.091 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.311 0.896 2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.443 0.236 0.960 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.439 -0.283 1.172 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.721 -1.446 0.903 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.274 -0.475 -1.195 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.976 -0.851 -1.384 1.00 0.00 H new ATOM 34 N ARG A 4 -8.782 3.764 1.526 1.00 0.00 N ATOM 35 CA ARG A 4 -8.083 4.930 2.102 1.00 0.00 C ATOM 36 C ARG A 4 -7.191 4.650 3.328 1.00 0.00 C ATOM 37 O ARG A 4 -6.672 5.575 3.958 1.00 0.00 O ATOM 38 CB ARG A 4 -9.096 6.074 2.346 1.00 0.00 C ATOM 39 CG ARG A 4 -10.382 5.734 3.132 1.00 0.00 C ATOM 40 CD ARG A 4 -10.207 5.057 4.499 1.00 0.00 C ATOM 41 NE ARG A 4 -9.411 5.874 5.432 1.00 0.00 N ATOM 42 CZ ARG A 4 -9.014 5.517 6.650 1.00 0.00 C ATOM 43 NH1 ARG A 4 -9.343 4.355 7.178 1.00 0.00 N ATOM 44 NH2 ARG A 4 -8.269 6.336 7.360 1.00 0.00 N ATOM 0 H ARG A 4 -9.775 3.741 1.760 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.353 5.238 1.354 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.579 6.873 2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.391 6.474 1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.942 6.657 3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.998 5.085 2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.188 4.865 4.934 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.723 4.090 4.363 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.138 6.803 5.113 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.918 3.699 6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.022 4.111 8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.998 7.241 6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.962 6.066 8.295 1.00 0.00 H new ATOM 58 N ILE A 5 -7.024 3.380 3.692 1.00 0.00 N ATOM 59 CA ILE A 5 -6.221 2.922 4.842 1.00 0.00 C ATOM 60 C ILE A 5 -4.709 3.038 4.553 1.00 0.00 C ATOM 61 O ILE A 5 -4.254 2.728 3.447 1.00 0.00 O ATOM 62 CB ILE A 5 -6.661 1.491 5.256 1.00 0.00 C ATOM 63 CG1 ILE A 5 -6.024 0.992 6.571 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.388 0.443 4.160 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.353 1.853 7.798 1.00 0.00 C ATOM 0 H ILE A 5 -7.456 2.609 3.182 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.406 3.575 5.695 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.735 1.592 5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.357 -0.029 6.758 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.942 0.956 6.446 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.716 -0.538 4.505 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.935 0.711 3.256 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.320 0.413 3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.867 1.433 8.678 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.995 2.870 7.636 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.432 1.869 7.953 1.00 0.00 H new ATOM 77 N LEU A 6 -3.924 3.481 5.543 1.00 0.00 N ATOM 78 CA LEU A 6 -2.460 3.539 5.457 1.00 0.00 C ATOM 79 C LEU A 6 -1.856 2.153 5.745 1.00 0.00 C ATOM 80 O LEU A 6 -2.279 1.468 6.681 1.00 0.00 O ATOM 81 CB LEU A 6 -1.941 4.621 6.428 1.00 0.00 C ATOM 82 CG LEU A 6 -0.439 4.955 6.284 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.119 5.577 4.915 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.023 5.930 7.394 1.00 0.00 C ATOM 0 H LEU A 6 -4.291 3.812 6.435 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.150 3.815 4.449 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.518 5.533 6.275 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.129 4.292 7.450 1.00 0.00 H new ATOM 0 HG LEU A 6 0.119 4.022 6.368 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.947 5.797 4.855 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.390 4.877 4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.687 6.499 4.793 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.036 6.166 7.293 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.608 6.846 7.312 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.201 5.472 8.367 1.00 0.00 H new ATOM 96 N MET A 7 -0.862 1.744 4.951 1.00 0.00 N ATOM 97 CA MET A 7 -0.276 0.394 4.980 1.00 0.00 C ATOM 98 C MET A 7 1.125 0.433 4.369 1.00 0.00 C ATOM 99 O MET A 7 1.289 1.052 3.317 1.00 0.00 O ATOM 100 CB MET A 7 -1.198 -0.556 4.186 1.00 0.00 C ATOM 101 CG MET A 7 -0.765 -2.027 4.233 1.00 0.00 C ATOM 102 SD MET A 7 -0.841 -2.818 5.863 1.00 0.00 S ATOM 103 CE MET A 7 -2.639 -2.878 6.087 1.00 0.00 C ATOM 0 H MET A 7 -0.431 2.352 4.255 1.00 0.00 H new ATOM 0 HA MET A 7 -0.189 0.035 6.005 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.212 -0.473 4.577 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.230 -0.230 3.146 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.393 -2.593 3.545 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.258 -2.097 3.863 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.879 -3.521 6.934 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.016 -1.873 6.276 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.105 -3.276 5.186 1.00 0.00 H new ATOM 113 N ARG A 8 2.124 -0.206 4.993 1.00 0.00 N ATOM 114 CA ARG A 8 3.485 -0.304 4.436 1.00 0.00 C ATOM 115 C ARG A 8 3.690 -1.562 3.588 1.00 0.00 C ATOM 116 O ARG A 8 3.018 -2.580 3.767 1.00 0.00 O ATOM 117 CB ARG A 8 4.570 -0.174 5.521 1.00 0.00 C ATOM 118 CG ARG A 8 4.670 1.285 5.989 1.00 0.00 C ATOM 119 CD ARG A 8 5.945 1.613 6.776 1.00 0.00 C ATOM 120 NE ARG A 8 7.165 1.539 5.942 1.00 0.00 N ATOM 121 CZ ARG A 8 7.580 2.417 5.031 1.00 0.00 C ATOM 122 NH1 ARG A 8 6.887 3.487 4.700 1.00 0.00 N ATOM 123 NH2 ARG A 8 8.736 2.229 4.428 1.00 0.00 N ATOM 0 H ARG A 8 2.015 -0.669 5.895 1.00 0.00 H new ATOM 0 HA ARG A 8 3.593 0.548 3.765 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.331 -0.820 6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.531 -0.505 5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.618 1.938 5.117 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.805 1.514 6.611 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.859 2.614 7.199 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.039 0.921 7.613 1.00 0.00 H new ATOM 0 HE ARG A 8 7.757 0.720 6.081 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.990 3.672 5.148 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.248 4.130 3.996 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.306 1.416 4.660 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.061 2.897 3.729 1.00 0.00 H new ATOM 137 N CYS A 9 4.641 -1.474 2.656 1.00 0.00 N ATOM 138 CA CYS A 9 4.877 -2.460 1.595 1.00 0.00 C ATOM 139 C CYS A 9 6.326 -2.476 1.078 1.00 0.00 C ATOM 140 O CYS A 9 7.067 -1.496 1.192 1.00 0.00 O ATOM 141 CB CYS A 9 3.912 -2.140 0.443 1.00 0.00 C ATOM 142 SG CYS A 9 4.093 -0.473 -0.251 1.00 0.00 S ATOM 0 H CYS A 9 5.291 -0.689 2.616 1.00 0.00 H new ATOM 0 HA CYS A 9 4.702 -3.453 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.062 -2.869 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.889 -2.263 0.798 1.00 0.00 H new ATOM 147 N LYS A 10 6.710 -3.604 0.478 1.00 0.00 N ATOM 148 CA LYS A 10 7.947 -3.791 -0.296 1.00 0.00 C ATOM 149 C LYS A 10 7.631 -3.937 -1.802 1.00 0.00 C ATOM 150 O LYS A 10 8.424 -3.519 -2.650 1.00 0.00 O ATOM 151 CB LYS A 10 8.674 -5.026 0.270 1.00 0.00 C ATOM 152 CG LYS A 10 10.070 -5.228 -0.340 1.00 0.00 C ATOM 153 CD LYS A 10 10.793 -6.405 0.327 1.00 0.00 C ATOM 154 CE LYS A 10 12.185 -6.586 -0.293 1.00 0.00 C ATOM 155 NZ LYS A 10 12.926 -7.712 0.333 1.00 0.00 N ATOM 0 H LYS A 10 6.145 -4.452 0.518 1.00 0.00 H new ATOM 0 HA LYS A 10 8.596 -2.920 -0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.767 -4.923 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.070 -5.914 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.981 -5.411 -1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.659 -4.319 -0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.884 -6.227 1.398 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.210 -7.318 0.204 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.085 -6.767 -1.363 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.757 -5.665 -0.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.861 -7.802 -0.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.043 -7.528 1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.393 -8.595 0.200 1.00 0.00 H new ATOM 169 N GLN A 11 6.453 -4.475 -2.133 1.00 0.00 N ATOM 170 CA GLN A 11 5.895 -4.587 -3.483 1.00 0.00 C ATOM 171 C GLN A 11 4.357 -4.482 -3.448 1.00 0.00 C ATOM 172 O GLN A 11 3.742 -4.531 -2.384 1.00 0.00 O ATOM 173 CB GLN A 11 6.373 -5.897 -4.142 1.00 0.00 C ATOM 174 CG GLN A 11 5.962 -7.170 -3.379 1.00 0.00 C ATOM 175 CD GLN A 11 6.328 -8.438 -4.155 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.502 -9.045 -4.829 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.569 -8.881 -4.115 1.00 0.00 N ATOM 0 H GLN A 11 5.829 -4.865 -1.427 1.00 0.00 H new ATOM 0 HA GLN A 11 6.256 -3.758 -4.091 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.974 -5.948 -5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.459 -5.873 -4.228 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.452 -7.185 -2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.888 -7.153 -3.195 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.269 -8.389 -3.560 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.830 -9.716 -4.639 1.00 0.00 H new ATOM 186 N ASP A 12 3.723 -4.356 -4.616 1.00 0.00 N ATOM 187 CA ASP A 12 2.264 -4.169 -4.760 1.00 0.00 C ATOM 188 C ASP A 12 1.450 -5.348 -4.189 1.00 0.00 C ATOM 189 O ASP A 12 0.306 -5.176 -3.768 1.00 0.00 O ATOM 190 CB ASP A 12 1.927 -4.002 -6.253 1.00 0.00 C ATOM 191 CG ASP A 12 2.847 -3.014 -6.988 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.706 -1.787 -6.788 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.723 -3.478 -7.758 1.00 0.00 O ATOM 0 H ASP A 12 4.213 -4.381 -5.510 1.00 0.00 H new ATOM 0 HA ASP A 12 1.991 -3.281 -4.190 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.989 -4.975 -6.741 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.895 -3.663 -6.348 1.00 0.00 H new ATOM 198 N SER A 13 2.047 -6.541 -4.145 1.00 0.00 N ATOM 199 CA SER A 13 1.467 -7.762 -3.560 1.00 0.00 C ATOM 200 C SER A 13 1.240 -7.666 -2.036 1.00 0.00 C ATOM 201 O SER A 13 0.458 -8.445 -1.484 1.00 0.00 O ATOM 202 CB SER A 13 2.386 -8.967 -3.829 1.00 0.00 C ATOM 203 OG SER A 13 2.817 -9.049 -5.184 1.00 0.00 O ATOM 0 H SER A 13 2.980 -6.694 -4.528 1.00 0.00 H new ATOM 0 HA SER A 13 0.495 -7.887 -4.038 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.259 -8.903 -3.179 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.859 -9.884 -3.565 1.00 0.00 H new ATOM 0 HG SER A 13 3.796 -9.087 -5.214 1.00 0.00 H new ATOM 209 N ASP A 14 1.902 -6.727 -1.344 1.00 0.00 N ATOM 210 CA ASP A 14 1.689 -6.457 0.087 1.00 0.00 C ATOM 211 C ASP A 14 0.468 -5.547 0.337 1.00 0.00 C ATOM 212 O ASP A 14 -0.042 -5.486 1.459 1.00 0.00 O ATOM 213 CB ASP A 14 2.934 -5.781 0.685 1.00 0.00 C ATOM 214 CG ASP A 14 4.231 -6.587 0.521 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.269 -7.773 0.931 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.228 -6.000 0.035 1.00 0.00 O ATOM 0 H ASP A 14 2.609 -6.126 -1.767 1.00 0.00 H new ATOM 0 HA ASP A 14 1.504 -7.418 0.566 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.064 -4.806 0.216 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.762 -5.604 1.747 1.00 0.00 H new ATOM 221 N CYS A 15 0.008 -4.830 -0.694 1.00 0.00 N ATOM 222 CA CYS A 15 -1.061 -3.835 -0.611 1.00 0.00 C ATOM 223 C CYS A 15 -2.474 -4.425 -0.783 1.00 0.00 C ATOM 224 O CYS A 15 -2.654 -5.575 -1.200 1.00 0.00 O ATOM 225 CB CYS A 15 -0.773 -2.722 -1.634 1.00 0.00 C ATOM 226 SG CYS A 15 0.744 -1.791 -1.309 1.00 0.00 S ATOM 0 H CYS A 15 0.383 -4.931 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.062 -3.423 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.708 -3.165 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.615 -2.030 -1.648 1.00 0.00 H new ATOM 231 N LEU A 16 -3.487 -3.613 -0.452 1.00 0.00 N ATOM 232 CA LEU A 16 -4.906 -3.952 -0.601 1.00 0.00 C ATOM 233 C LEU A 16 -5.318 -3.963 -2.091 1.00 0.00 C ATOM 234 O LEU A 16 -4.545 -3.579 -2.974 1.00 0.00 O ATOM 235 CB LEU A 16 -5.776 -2.985 0.247 1.00 0.00 C ATOM 236 CG LEU A 16 -5.565 -2.939 1.781 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.544 -4.338 2.411 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.321 -2.146 2.219 1.00 0.00 C ATOM 0 H LEU A 16 -3.338 -2.681 -0.065 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.074 -4.961 -0.224 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.619 -1.977 -0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.821 -3.236 0.065 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.435 -2.399 2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.393 -4.250 3.487 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.493 -4.839 2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.731 -4.920 1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.244 -2.161 3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.429 -2.599 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.407 -1.115 1.876 1.00 0.00 H new ATOM 250 N ALA A 17 -6.543 -4.407 -2.387 1.00 0.00 N ATOM 251 CA ALA A 17 -7.044 -4.532 -3.760 1.00 0.00 C ATOM 252 C ALA A 17 -7.061 -3.194 -4.520 1.00 0.00 C ATOM 253 O ALA A 17 -7.500 -2.171 -3.991 1.00 0.00 O ATOM 254 CB ALA A 17 -8.449 -5.125 -3.716 1.00 0.00 C ATOM 0 H ALA A 17 -7.219 -4.691 -1.678 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.362 -5.186 -4.304 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.834 -5.224 -4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.415 -6.107 -3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.103 -4.469 -3.142 1.00 0.00 H new ATOM 260 N GLY A 18 -6.584 -3.208 -5.770 1.00 0.00 N ATOM 261 CA GLY A 18 -6.498 -2.031 -6.648 1.00 0.00 C ATOM 262 C GLY A 18 -5.354 -1.069 -6.306 1.00 0.00 C ATOM 263 O GLY A 18 -5.092 -0.143 -7.074 1.00 0.00 O ATOM 0 H GLY A 18 -6.238 -4.059 -6.212 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.377 -2.369 -7.677 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.441 -1.487 -6.599 1.00 0.00 H new ATOM 267 N CYS A 19 -4.673 -1.267 -5.173 1.00 0.00 N ATOM 268 CA CYS A 19 -3.550 -0.419 -4.737 1.00 0.00 C ATOM 269 C CYS A 19 -2.215 -0.731 -5.439 1.00 0.00 C ATOM 270 O CYS A 19 -2.011 -1.829 -5.965 1.00 0.00 O ATOM 271 CB CYS A 19 -3.332 -0.577 -3.228 1.00 0.00 C ATOM 272 SG CYS A 19 -4.752 -0.247 -2.155 1.00 0.00 S ATOM 0 H CYS A 19 -4.884 -2.026 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.835 0.598 -5.006 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.994 -1.596 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.521 0.088 -2.931 1.00 0.00 H new ATOM 277 N VAL A 20 -1.286 0.224 -5.376 1.00 0.00 N ATOM 278 CA VAL A 20 0.135 0.085 -5.742 1.00 0.00 C ATOM 279 C VAL A 20 1.018 0.400 -4.534 1.00 0.00 C ATOM 280 O VAL A 20 0.630 1.178 -3.663 1.00 0.00 O ATOM 281 CB VAL A 20 0.564 0.990 -6.921 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.114 0.527 -8.222 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.292 2.490 -6.711 1.00 0.00 C ATOM 0 H VAL A 20 -1.510 1.165 -5.053 1.00 0.00 H new ATOM 0 HA VAL A 20 0.263 -0.948 -6.064 1.00 0.00 H new ATOM 0 HB VAL A 20 1.647 0.883 -6.985 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.196 1.172 -9.044 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.177 -0.501 -8.438 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.197 0.581 -8.107 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.625 3.046 -7.587 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.776 2.649 -6.564 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.835 2.839 -5.832 1.00 0.00 H new ATOM 293 N CYS A 21 2.222 -0.172 -4.495 1.00 0.00 N ATOM 294 CA CYS A 21 3.257 0.191 -3.526 1.00 0.00 C ATOM 295 C CYS A 21 4.109 1.352 -4.066 1.00 0.00 C ATOM 296 O CYS A 21 4.949 1.171 -4.954 1.00 0.00 O ATOM 297 CB CYS A 21 4.108 -1.040 -3.196 1.00 0.00 C ATOM 298 SG CYS A 21 5.300 -0.747 -1.866 1.00 0.00 S ATOM 0 H CYS A 21 2.509 -0.907 -5.141 1.00 0.00 H new ATOM 0 HA CYS A 21 2.791 0.534 -2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.451 -1.862 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.643 -1.355 -4.092 1.00 0.00 H new ATOM 303 N GLY A 22 3.875 2.559 -3.539 1.00 0.00 N ATOM 304 CA GLY A 22 4.603 3.788 -3.893 1.00 0.00 C ATOM 305 C GLY A 22 6.060 3.827 -3.383 1.00 0.00 C ATOM 306 O GLY A 22 6.449 2.992 -2.559 1.00 0.00 O ATOM 0 H GLY A 22 3.154 2.715 -2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.606 3.896 -4.978 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.065 4.645 -3.489 1.00 0.00 H new ATOM 310 N PRO A 23 6.870 4.801 -3.850 1.00 0.00 N ATOM 311 CA PRO A 23 8.304 4.896 -3.549 1.00 0.00 C ATOM 312 C PRO A 23 8.604 5.283 -2.091 1.00 0.00 C ATOM 313 O PRO A 23 9.691 4.994 -1.594 1.00 0.00 O ATOM 314 CB PRO A 23 8.850 5.939 -4.532 1.00 0.00 C ATOM 315 CG PRO A 23 7.649 6.847 -4.791 1.00 0.00 C ATOM 316 CD PRO A 23 6.477 5.868 -4.762 1.00 0.00 C ATOM 0 HA PRO A 23 8.782 3.923 -3.664 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.687 6.492 -4.106 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.209 5.476 -5.451 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.552 7.618 -4.027 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.727 7.358 -5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.566 6.359 -4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.272 5.475 -5.758 1.00 0.00 H new ATOM 324 N ASN A 24 7.639 5.886 -1.386 1.00 0.00 N ATOM 325 CA ASN A 24 7.687 6.137 0.064 1.00 0.00 C ATOM 326 C ASN A 24 7.543 4.862 0.931 1.00 0.00 C ATOM 327 O ASN A 24 7.642 4.925 2.162 1.00 0.00 O ATOM 328 CB ASN A 24 6.610 7.184 0.414 1.00 0.00 C ATOM 329 CG ASN A 24 5.169 6.770 0.099 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.880 5.659 -0.327 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.219 7.664 0.303 1.00 0.00 N ATOM 0 H ASN A 24 6.779 6.223 -1.818 1.00 0.00 H new ATOM 0 HA ASN A 24 8.680 6.517 0.303 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.681 7.413 1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.833 8.105 -0.126 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.246 7.429 0.106 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.458 8.590 0.658 1.00 0.00 H new ATOM 338 N GLY A 25 7.286 3.702 0.311 1.00 0.00 N ATOM 339 CA GLY A 25 7.093 2.410 0.981 1.00 0.00 C ATOM 340 C GLY A 25 5.701 2.227 1.590 1.00 0.00 C ATOM 341 O GLY A 25 5.514 1.282 2.354 1.00 0.00 O ATOM 0 H GLY A 25 7.204 3.636 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.272 1.610 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.840 2.305 1.768 1.00 0.00 H new ATOM 345 N PHE A 26 4.740 3.105 1.272 1.00 0.00 N ATOM 346 CA PHE A 26 3.324 2.946 1.615 1.00 0.00 C ATOM 347 C PHE A 26 2.471 2.599 0.383 1.00 0.00 C ATOM 348 O PHE A 26 2.792 2.942 -0.758 1.00 0.00 O ATOM 349 CB PHE A 26 2.768 4.211 2.286 1.00 0.00 C ATOM 350 CG PHE A 26 3.401 4.600 3.609 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.976 3.976 4.796 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.359 5.630 3.670 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.488 4.394 6.038 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.879 6.041 4.910 1.00 0.00 C ATOM 355 CZ PHE A 26 4.439 5.427 6.096 1.00 0.00 C ATOM 0 H PHE A 26 4.932 3.964 0.757 1.00 0.00 H new ATOM 0 HA PHE A 26 3.266 2.115 2.318 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.882 5.045 1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.699 4.073 2.445 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.254 3.174 4.754 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.696 6.106 2.761 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.150 3.920 6.948 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.617 6.829 4.952 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.831 5.749 7.050 1.00 0.00 H new ATOM 365 N CYS A 27 1.337 1.948 0.634 1.00 0.00 N ATOM 366 CA CYS A 27 0.307 1.642 -0.357 1.00 0.00 C ATOM 367 C CYS A 27 -0.562 2.865 -0.702 1.00 0.00 C ATOM 368 O CYS A 27 -0.849 3.705 0.159 1.00 0.00 O ATOM 369 CB CYS A 27 -0.562 0.504 0.185 1.00 0.00 C ATOM 370 SG CYS A 27 0.367 -1.011 0.536 1.00 0.00 S ATOM 0 H CYS A 27 1.102 1.607 1.566 1.00 0.00 H new ATOM 0 HA CYS A 27 0.797 1.343 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.056 0.838 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.346 0.280 -0.538 1.00 0.00 H new ATOM 375 N GLY A 28 -1.022 2.936 -1.956 1.00 0.00 N ATOM 376 CA GLY A 28 -1.954 3.951 -2.473 1.00 0.00 C ATOM 377 C GLY A 28 -2.324 3.736 -3.940 1.00 0.00 C ATOM 378 O GLY A 28 -2.668 4.736 -4.608 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.264 2.576 -4.408 1.00 0.00 O ATOM 0 H GLY A 28 -0.745 2.262 -2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.862 3.941 -1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.506 4.938 -2.359 1.00 0.00 H new TER 383 GLY A 28