USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc=-0.00892 X(o=-0.0089,f=-0.0089) USER MOD Single : A 10 SER OG : rot 67:sc= -2.57! USER MOD Single : A 14 GLN : amide:sc= -1.4 K(o=-1.4,f=-6.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 0.968 (180deg=0.956) USER MOD Single : A 28 THR OG1 : rot 47:sc= 0.233 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.198 -1.584 -1.091 1.00 0.00 N ATOM 2 CA ARG A 1 10.271 -1.071 -0.060 1.00 0.00 C ATOM 3 C ARG A 1 8.845 -1.105 -0.566 1.00 0.00 C ATOM 4 O ARG A 1 8.515 -0.454 -1.558 1.00 0.00 O ATOM 5 CB ARG A 1 10.636 0.359 0.331 1.00 0.00 C ATOM 6 CG ARG A 1 9.620 1.014 1.255 1.00 0.00 C ATOM 7 CD ARG A 1 9.869 2.506 1.407 1.00 0.00 C ATOM 8 NE ARG A 1 9.724 3.217 0.138 1.00 0.00 N ATOM 9 CZ ARG A 1 9.520 4.530 0.035 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.429 5.286 1.126 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.407 5.087 -1.164 1.00 0.00 N ATOM 0 H1 ARG A 1 12.172 -1.554 -0.728 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.946 -2.565 -1.327 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.128 -0.994 -1.945 1.00 0.00 H new ATOM 0 HA ARG A 1 10.357 -1.712 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.610 0.356 0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.734 0.960 -0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 1 8.616 0.852 0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.661 0.538 2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.170 2.918 2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.872 2.668 1.801 1.00 0.00 H new ATOM 0 HE ARG A 1 9.783 2.674 -0.723 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.515 4.861 2.049 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.273 6.290 1.039 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.476 4.511 -2.003 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.251 6.092 -1.247 1.00 0.00 H new ATOM 27 N CYS A 2 8.005 -1.856 0.118 1.00 0.00 N ATOM 28 CA CYS A 2 6.602 -1.922 -0.239 1.00 0.00 C ATOM 29 C CYS A 2 5.754 -2.346 0.952 1.00 0.00 C ATOM 30 O CYS A 2 6.205 -3.083 1.829 1.00 0.00 O ATOM 31 CB CYS A 2 6.378 -2.865 -1.428 1.00 0.00 C ATOM 32 SG CYS A 2 6.680 -4.629 -1.086 1.00 0.00 S ATOM 0 H CYS A 2 8.268 -2.427 0.921 1.00 0.00 H new ATOM 0 HA CYS A 2 6.289 -0.922 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.351 -2.749 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.028 -2.553 -2.246 1.00 0.00 H new ATOM 37 N LEU A 3 4.534 -1.840 0.978 1.00 0.00 N ATOM 38 CA LEU A 3 3.578 -2.137 2.033 1.00 0.00 C ATOM 39 C LEU A 3 2.839 -3.435 1.734 1.00 0.00 C ATOM 40 O LEU A 3 2.452 -3.681 0.592 1.00 0.00 O ATOM 41 CB LEU A 3 2.575 -0.992 2.137 1.00 0.00 C ATOM 42 CG LEU A 3 3.161 0.365 2.534 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.105 1.454 2.429 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.725 0.318 3.941 1.00 0.00 C ATOM 0 H LEU A 3 4.175 -1.207 0.263 1.00 0.00 H new ATOM 0 HA LEU A 3 4.114 -2.250 2.975 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.073 -0.884 1.176 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.812 -1.266 2.866 1.00 0.00 H new ATOM 0 HG LEU A 3 3.973 0.597 1.844 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.540 2.412 2.715 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.743 1.512 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.274 1.220 3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.136 1.294 4.201 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.932 0.060 4.643 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.513 -0.433 3.992 1.00 0.00 H new ATOM 56 N HIS A 4 2.633 -4.259 2.755 1.00 0.00 N ATOM 57 CA HIS A 4 1.955 -5.538 2.565 1.00 0.00 C ATOM 58 C HIS A 4 0.444 -5.377 2.715 1.00 0.00 C ATOM 59 O HIS A 4 -0.049 -4.269 2.933 1.00 0.00 O ATOM 60 CB HIS A 4 2.491 -6.608 3.536 1.00 0.00 C ATOM 61 CG HIS A 4 1.903 -6.576 4.920 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.139 -7.604 5.436 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.986 -5.651 5.899 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.781 -7.309 6.671 1.00 0.00 C ATOM 65 NE2 HIS A 4 1.283 -6.130 6.976 1.00 0.00 N ATOM 0 H HIS A 4 2.922 -4.068 3.714 1.00 0.00 H new ATOM 0 HA HIS A 4 2.165 -5.877 1.551 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.306 -7.592 3.104 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.572 -6.493 3.616 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.509 -4.708 5.845 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.180 -7.928 7.320 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.168 -5.650 7.869 1.00 0.00 H new ATOM 74 N ALA A 5 -0.277 -6.483 2.609 1.00 0.00 N ATOM 75 CA ALA A 5 -1.727 -6.471 2.683 1.00 0.00 C ATOM 76 C ALA A 5 -2.213 -5.986 4.042 1.00 0.00 C ATOM 77 O ALA A 5 -1.835 -6.518 5.085 1.00 0.00 O ATOM 78 CB ALA A 5 -2.284 -7.854 2.388 1.00 0.00 C ATOM 0 H ALA A 5 0.126 -7.410 2.470 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.091 -5.773 1.929 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.372 -7.828 2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.982 -8.162 1.387 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.897 -8.565 3.118 1.00 0.00 H new ATOM 84 N GLY A 6 -3.037 -4.959 4.009 1.00 0.00 N ATOM 85 CA GLY A 6 -3.634 -4.436 5.218 1.00 0.00 C ATOM 86 C GLY A 6 -2.990 -3.144 5.676 1.00 0.00 C ATOM 87 O GLY A 6 -3.223 -2.697 6.800 1.00 0.00 O ATOM 0 H GLY A 6 -3.308 -4.470 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.698 -4.267 5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.551 -5.180 6.011 1.00 0.00 H new ATOM 91 N ALA A 7 -2.187 -2.533 4.814 1.00 0.00 N ATOM 92 CA ALA A 7 -1.494 -1.296 5.183 1.00 0.00 C ATOM 93 C ALA A 7 -2.215 -0.088 4.601 1.00 0.00 C ATOM 94 O ALA A 7 -2.383 0.000 3.400 1.00 0.00 O ATOM 95 CB ALA A 7 -0.051 -1.337 4.707 1.00 0.00 C ATOM 0 H ALA A 7 -1.998 -2.864 3.868 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.497 -1.207 6.269 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.451 -0.411 4.988 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.460 -2.182 5.168 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.029 -1.447 3.623 1.00 0.00 H new ATOM 101 N ALA A 8 -2.641 0.840 5.447 1.00 0.00 N ATOM 102 CA ALA A 8 -3.464 1.960 4.989 1.00 0.00 C ATOM 103 C ALA A 8 -2.776 2.777 3.897 1.00 0.00 C ATOM 104 O ALA A 8 -1.680 3.307 4.092 1.00 0.00 O ATOM 105 CB ALA A 8 -3.873 2.853 6.148 1.00 0.00 C ATOM 0 H ALA A 8 -2.435 0.844 6.446 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.364 1.527 4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.483 3.676 5.776 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.448 2.272 6.869 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.982 3.253 6.632 1.00 0.00 H new ATOM 111 N CYS A 9 -3.433 2.867 2.744 1.00 0.00 N ATOM 112 CA CYS A 9 -2.894 3.595 1.600 1.00 0.00 C ATOM 113 C CYS A 9 -4.028 4.188 0.757 1.00 0.00 C ATOM 114 O CYS A 9 -5.204 3.965 1.047 1.00 0.00 O ATOM 115 CB CYS A 9 -2.029 2.671 0.739 1.00 0.00 C ATOM 116 SG CYS A 9 -2.973 1.579 -0.373 1.00 0.00 S ATOM 0 H CYS A 9 -4.345 2.442 2.577 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.274 4.410 1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.351 3.280 0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.411 2.057 1.394 1.00 0.00 H new ATOM 121 N SER A 10 -3.667 4.934 -0.292 1.00 0.00 N ATOM 122 CA SER A 10 -4.637 5.646 -1.139 1.00 0.00 C ATOM 123 C SER A 10 -5.223 6.832 -0.382 1.00 0.00 C ATOM 124 O SER A 10 -6.209 7.439 -0.798 1.00 0.00 O ATOM 125 CB SER A 10 -5.762 4.718 -1.612 1.00 0.00 C ATOM 126 OG SER A 10 -5.235 3.547 -2.200 1.00 0.00 O ATOM 0 H SER A 10 -2.697 5.063 -0.580 1.00 0.00 H new ATOM 0 HA SER A 10 -4.107 6.005 -2.021 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.398 4.451 -0.768 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.391 5.240 -2.333 1.00 0.00 H new ATOM 0 HG SER A 10 -4.781 3.013 -1.515 1.00 0.00 H new ATOM 132 N GLY A 11 -4.599 7.142 0.738 1.00 0.00 N ATOM 133 CA GLY A 11 -5.020 8.258 1.555 1.00 0.00 C ATOM 134 C GLY A 11 -4.148 9.473 1.326 1.00 0.00 C ATOM 135 O GLY A 11 -3.409 9.516 0.339 1.00 0.00 O ATOM 0 H GLY A 11 -3.794 6.632 1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.057 8.505 1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.982 7.975 2.607 1.00 0.00 H new ATOM 139 N PRO A 12 -4.249 10.492 2.200 1.00 0.00 N ATOM 140 CA PRO A 12 -3.386 11.675 2.162 1.00 0.00 C ATOM 141 C PRO A 12 -1.917 11.325 1.956 1.00 0.00 C ATOM 142 O PRO A 12 -1.502 10.214 2.296 1.00 0.00 O ATOM 143 CB PRO A 12 -3.589 12.298 3.539 1.00 0.00 C ATOM 144 CG PRO A 12 -4.975 11.918 3.921 1.00 0.00 C ATOM 145 CD PRO A 12 -5.240 10.580 3.285 1.00 0.00 C ATOM 0 HA PRO A 12 -3.639 12.333 1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.862 11.919 4.257 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.470 13.381 3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.077 11.860 5.005 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.691 12.662 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.119 9.768 4.002 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.258 10.517 2.900 1.00 0.00 H new ATOM 153 N ILE A 13 -1.159 12.306 1.453 1.00 0.00 N ATOM 154 CA ILE A 13 0.234 12.136 0.996 1.00 0.00 C ATOM 155 C ILE A 13 0.902 10.856 1.512 1.00 0.00 C ATOM 156 O ILE A 13 1.296 10.743 2.676 1.00 0.00 O ATOM 157 CB ILE A 13 1.105 13.365 1.352 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.549 13.153 0.876 1.00 0.00 C ATOM 159 CG2 ILE A 13 1.054 13.655 2.846 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.478 14.297 1.219 1.00 0.00 C ATOM 0 H ILE A 13 -1.500 13.262 1.348 1.00 0.00 H new ATOM 0 HA ILE A 13 0.167 12.044 -0.088 1.00 0.00 H new ATOM 0 HB ILE A 13 0.701 14.235 0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.937 12.236 1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.548 13.009 -0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.674 14.523 3.070 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.025 13.858 3.142 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.426 12.791 3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.480 14.075 0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.115 15.213 0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.510 14.428 2.301 1.00 0.00 H new ATOM 172 N GLN A 14 1.001 9.884 0.628 1.00 0.00 N ATOM 173 CA GLN A 14 1.575 8.598 0.963 1.00 0.00 C ATOM 174 C GLN A 14 2.451 8.122 -0.171 1.00 0.00 C ATOM 175 O GLN A 14 1.988 7.420 -1.073 1.00 0.00 O ATOM 176 CB GLN A 14 0.471 7.567 1.238 1.00 0.00 C ATOM 177 CG GLN A 14 0.977 6.132 1.365 1.00 0.00 C ATOM 178 CD GLN A 14 0.349 5.198 0.336 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.792 5.398 -0.086 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.089 4.176 -0.076 1.00 0.00 N ATOM 0 H GLN A 14 0.687 9.963 -0.339 1.00 0.00 H new ATOM 0 HA GLN A 14 2.176 8.708 1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.047 7.841 2.157 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.263 7.612 0.433 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.061 6.121 1.248 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.761 5.761 2.367 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.029 4.044 0.297 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.717 3.523 -0.766 1.00 0.00 H new ATOM 189 N LYS A 15 3.704 8.531 -0.175 1.00 0.00 N ATOM 190 CA LYS A 15 4.601 7.962 -1.143 1.00 0.00 C ATOM 191 C LYS A 15 5.311 6.768 -0.519 1.00 0.00 C ATOM 192 O LYS A 15 6.304 6.919 0.190 1.00 0.00 O ATOM 193 CB LYS A 15 5.597 9.028 -1.626 1.00 0.00 C ATOM 194 CG LYS A 15 6.293 9.786 -0.502 1.00 0.00 C ATOM 195 CD LYS A 15 7.259 10.827 -1.043 1.00 0.00 C ATOM 196 CE LYS A 15 7.901 11.620 0.084 1.00 0.00 C ATOM 197 NZ LYS A 15 8.872 12.623 -0.423 1.00 0.00 N ATOM 0 H LYS A 15 4.106 9.226 0.455 1.00 0.00 H new ATOM 0 HA LYS A 15 4.045 7.616 -2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.353 8.548 -2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.070 9.742 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.547 10.273 0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.833 9.083 0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.033 10.337 -1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.730 11.505 -1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.125 12.125 0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.408 10.936 0.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.286 13.141 0.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.627 12.140 -0.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.384 13.292 -1.052 1.00 0.00 H new ATOM 211 N ILE A 16 4.812 5.593 -0.886 1.00 0.00 N ATOM 212 CA ILE A 16 5.330 4.278 -0.506 1.00 0.00 C ATOM 213 C ILE A 16 4.521 3.255 -1.285 1.00 0.00 C ATOM 214 O ILE A 16 3.379 2.984 -0.922 1.00 0.00 O ATOM 215 CB ILE A 16 5.159 3.903 0.994 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.860 4.888 1.920 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.698 2.497 1.234 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.900 4.454 3.365 1.00 0.00 C ATOM 0 H ILE A 16 3.992 5.525 -1.489 1.00 0.00 H new ATOM 0 HA ILE A 16 6.400 4.295 -0.712 1.00 0.00 H new ATOM 0 HB ILE A 16 4.094 3.942 1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.881 5.037 1.568 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.356 5.852 1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.578 2.236 2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.147 1.786 0.618 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.755 2.463 0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.416 5.210 3.958 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.883 4.333 3.737 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.431 3.505 3.445 1.00 0.00 H new ATOM 230 N PRO A 17 5.043 2.688 -2.361 1.00 0.00 N ATOM 231 CA PRO A 17 4.272 1.728 -3.136 1.00 0.00 C ATOM 232 C PRO A 17 4.070 0.428 -2.367 1.00 0.00 C ATOM 233 O PRO A 17 5.007 -0.108 -1.782 1.00 0.00 O ATOM 234 CB PRO A 17 5.122 1.504 -4.387 1.00 0.00 C ATOM 235 CG PRO A 17 6.513 1.871 -3.988 1.00 0.00 C ATOM 236 CD PRO A 17 6.394 2.906 -2.898 1.00 0.00 C ATOM 0 HA PRO A 17 3.269 2.086 -3.367 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.068 0.467 -4.719 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.774 2.122 -5.215 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.057 0.996 -3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.068 2.267 -4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.157 2.771 -2.131 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.512 3.916 -3.290 1.00 0.00 H new ATOM 244 N CYS A 18 2.841 -0.058 -2.337 1.00 0.00 N ATOM 245 CA CYS A 18 2.545 -1.317 -1.679 1.00 0.00 C ATOM 246 C CYS A 18 2.810 -2.462 -2.619 1.00 0.00 C ATOM 247 O CYS A 18 2.707 -2.304 -3.837 1.00 0.00 O ATOM 248 CB CYS A 18 1.084 -1.384 -1.255 1.00 0.00 C ATOM 249 SG CYS A 18 0.416 0.151 -0.548 1.00 0.00 S ATOM 0 H CYS A 18 2.034 0.400 -2.760 1.00 0.00 H new ATOM 0 HA CYS A 18 3.183 -1.386 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.482 -1.659 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.971 -2.183 -0.522 1.00 0.00 H new ATOM 254 N CYS A 19 3.156 -3.615 -2.080 1.00 0.00 N ATOM 255 CA CYS A 19 3.154 -4.799 -2.886 1.00 0.00 C ATOM 256 C CYS A 19 1.733 -5.328 -2.861 1.00 0.00 C ATOM 257 O CYS A 19 1.395 -6.255 -2.128 1.00 0.00 O ATOM 258 CB CYS A 19 4.131 -5.812 -2.303 1.00 0.00 C ATOM 259 SG CYS A 19 4.823 -5.348 -0.678 1.00 0.00 S ATOM 0 H CYS A 19 3.435 -3.747 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 19 3.468 -4.600 -3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.625 -6.773 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.952 -5.953 -3.006 1.00 0.00 H new ATOM 264 N GLY A 20 0.908 -4.685 -3.660 1.00 0.00 N ATOM 265 CA GLY A 20 -0.510 -4.931 -3.635 1.00 0.00 C ATOM 266 C GLY A 20 -1.240 -3.911 -4.472 1.00 0.00 C ATOM 267 O GLY A 20 -0.612 -3.048 -5.090 1.00 0.00 O ATOM 0 H GLY A 20 1.203 -3.983 -4.339 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.717 -5.933 -4.010 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.873 -4.894 -2.608 1.00 0.00 H new ATOM 271 N THR A 21 -2.551 -3.998 -4.499 1.00 0.00 N ATOM 272 CA THR A 21 -3.365 -2.936 -5.058 1.00 0.00 C ATOM 273 C THR A 21 -3.754 -1.969 -3.937 1.00 0.00 C ATOM 274 O THR A 21 -3.993 -2.394 -2.814 1.00 0.00 O ATOM 275 CB THR A 21 -4.629 -3.513 -5.714 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.262 -4.548 -6.638 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.413 -2.435 -6.445 1.00 0.00 C ATOM 0 H THR A 21 -3.079 -4.793 -4.140 1.00 0.00 H new ATOM 0 HA THR A 21 -2.794 -2.409 -5.823 1.00 0.00 H new ATOM 0 HB THR A 21 -5.263 -3.923 -4.928 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.069 -4.916 -7.054 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.301 -2.875 -6.898 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.712 -1.660 -5.739 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.789 -1.995 -7.223 1.00 0.00 H new ATOM 285 N CYS A 22 -3.782 -0.677 -4.215 1.00 0.00 N ATOM 286 CA CYS A 22 -4.156 0.291 -3.201 1.00 0.00 C ATOM 287 C CYS A 22 -5.655 0.568 -3.258 1.00 0.00 C ATOM 288 O CYS A 22 -6.154 1.148 -4.226 1.00 0.00 O ATOM 289 CB CYS A 22 -3.352 1.577 -3.380 1.00 0.00 C ATOM 290 SG CYS A 22 -2.024 1.791 -2.157 1.00 0.00 S ATOM 0 H CYS A 22 -3.553 -0.278 -5.125 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.927 -0.120 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.917 1.586 -4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.029 2.429 -3.319 1.00 0.00 H new ATOM 295 N SER A 23 -6.372 0.136 -2.227 1.00 0.00 N ATOM 296 CA SER A 23 -7.820 0.259 -2.205 1.00 0.00 C ATOM 297 C SER A 23 -8.326 0.430 -0.777 1.00 0.00 C ATOM 298 O SER A 23 -7.878 -0.268 0.119 1.00 0.00 O ATOM 299 CB SER A 23 -8.451 -0.994 -2.820 1.00 0.00 C ATOM 300 OG SER A 23 -9.791 -0.757 -3.218 1.00 0.00 O ATOM 0 H SER A 23 -5.972 -0.302 -1.397 1.00 0.00 H new ATOM 0 HA SER A 23 -8.101 1.139 -2.784 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.865 -1.313 -3.682 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.423 -1.809 -2.097 1.00 0.00 H new ATOM 0 HG SER A 23 -10.166 -1.574 -3.608 1.00 0.00 H new ATOM 306 N ARG A 24 -9.249 1.370 -0.575 1.00 0.00 N ATOM 307 CA ARG A 24 -9.947 1.528 0.707 1.00 0.00 C ATOM 308 C ARG A 24 -8.972 1.720 1.870 1.00 0.00 C ATOM 309 O ARG A 24 -9.044 0.982 2.857 1.00 0.00 O ATOM 310 CB ARG A 24 -10.817 0.298 0.987 1.00 0.00 C ATOM 311 CG ARG A 24 -11.702 -0.114 -0.174 1.00 0.00 C ATOM 312 CD ARG A 24 -12.386 -1.440 0.104 1.00 0.00 C ATOM 313 NE ARG A 24 -13.146 -1.915 -1.053 1.00 0.00 N ATOM 314 CZ ARG A 24 -14.251 -2.654 -0.966 1.00 0.00 C ATOM 315 NH1 ARG A 24 -14.719 -3.018 0.221 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.883 -3.035 -2.070 1.00 0.00 N ATOM 0 H ARG A 24 -9.535 2.041 -1.288 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.567 2.421 0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.170 -0.539 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.445 0.501 1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.453 0.655 -0.354 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.103 -0.193 -1.081 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.638 -2.184 0.377 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.055 -1.332 0.958 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.809 -1.665 -1.983 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.232 -2.732 1.071 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.565 -3.584 0.284 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.522 -2.762 -2.984 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.729 -3.601 -2.004 1.00 0.00 H new ATOM 330 N ARG A 25 -8.068 2.701 1.746 1.00 0.00 N ATOM 331 CA ARG A 25 -7.041 2.983 2.746 1.00 0.00 C ATOM 332 C ARG A 25 -6.386 1.703 3.258 1.00 0.00 C ATOM 333 O ARG A 25 -6.196 1.515 4.455 1.00 0.00 O ATOM 334 CB ARG A 25 -7.579 3.852 3.891 1.00 0.00 C ATOM 335 CG ARG A 25 -8.605 3.168 4.760 1.00 0.00 C ATOM 336 CD ARG A 25 -9.233 4.120 5.762 1.00 0.00 C ATOM 337 NE ARG A 25 -10.131 3.415 6.672 1.00 0.00 N ATOM 338 CZ ARG A 25 -10.986 4.005 7.501 1.00 0.00 C ATOM 339 NH1 ARG A 25 -11.068 5.329 7.558 1.00 0.00 N ATOM 340 NH2 ARG A 25 -11.769 3.266 8.274 1.00 0.00 N ATOM 0 H ARG A 25 -8.033 3.324 0.939 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.262 3.563 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.743 4.168 4.516 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.021 4.755 3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.385 2.740 4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.135 2.341 5.292 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.450 4.618 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.785 4.897 5.233 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.100 2.395 6.671 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.472 5.903 6.962 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.728 5.772 8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.714 2.248 8.231 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.427 3.715 8.912 1.00 0.00 H new ATOM 354 N LYS A 26 -6.057 0.819 2.330 1.00 0.00 N ATOM 355 CA LYS A 26 -5.301 -0.380 2.635 1.00 0.00 C ATOM 356 C LYS A 26 -4.657 -0.953 1.382 1.00 0.00 C ATOM 357 O LYS A 26 -5.244 -0.954 0.299 1.00 0.00 O ATOM 358 CB LYS A 26 -6.186 -1.432 3.304 1.00 0.00 C ATOM 359 CG LYS A 26 -7.425 -1.804 2.503 1.00 0.00 C ATOM 360 CD LYS A 26 -8.278 -2.852 3.202 1.00 0.00 C ATOM 361 CE LYS A 26 -8.734 -2.388 4.577 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.578 -1.166 4.508 1.00 0.00 N ATOM 0 H LYS A 26 -6.307 0.914 1.346 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.510 -0.102 3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.595 -2.331 3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.496 -1.062 4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.024 -0.910 2.330 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.122 -2.180 1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.150 -3.079 2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.709 -3.776 3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.295 -3.188 5.060 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.861 -2.190 5.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.823 -0.858 5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.054 -0.409 4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.449 -1.375 3.980 1.00 0.00 H new ATOM 376 N CYS A 27 -3.428 -1.390 1.536 1.00 0.00 N ATOM 377 CA CYS A 27 -2.728 -2.098 0.497 1.00 0.00 C ATOM 378 C CYS A 27 -3.251 -3.517 0.472 1.00 0.00 C ATOM 379 O CYS A 27 -3.265 -4.180 1.510 1.00 0.00 O ATOM 380 CB CYS A 27 -1.227 -2.096 0.778 1.00 0.00 C ATOM 381 SG CYS A 27 -0.526 -0.450 1.150 1.00 0.00 S ATOM 0 H CYS A 27 -2.886 -1.262 2.391 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.891 -1.616 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.027 -2.760 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.708 -2.511 -0.086 1.00 0.00 H new ATOM 386 N THR A 28 -3.697 -3.962 -0.688 1.00 0.00 N ATOM 387 CA THR A 28 -4.356 -5.250 -0.813 1.00 0.00 C ATOM 388 C THR A 28 -3.481 -6.225 -1.602 1.00 0.00 C ATOM 389 O THR A 28 -3.469 -6.146 -2.853 1.00 0.00 O ATOM 390 CB THR A 28 -5.741 -5.103 -1.499 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.584 -4.691 -2.862 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.611 -4.083 -0.778 1.00 0.00 C ATOM 393 OXT THR A 28 -2.803 -7.063 -0.977 1.00 0.00 O ATOM 0 H THR A 28 -3.614 -3.446 -1.564 1.00 0.00 H new ATOM 0 HA THR A 28 -4.510 -5.646 0.191 1.00 0.00 H new ATOM 0 HB THR A 28 -6.227 -6.078 -1.458 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.897 -5.241 -3.293 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.574 -4.004 -1.283 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.767 -4.402 0.253 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.116 -3.112 -0.786 1.00 0.00 H new TER 401 THR A 28