USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 8 CYS SG : rot 74:sc= -20.5! USER MOD Set 1.2: A 27 CYS SG : rot 54:sc= -20! USER MOD Set 2.1: A 3 CYS SG : rot -73:sc= -21.3! USER MOD Set 2.2: A 22 CYS SG : rot -101:sc= -21.8! USER MOD Single : A 1 PHE N :NH3+ 146:sc= 0.596 (180deg=0.172) USER MOD Single : A 2 SER OG : rot 180:sc= -0.379 USER MOD Single : A 5 HIS : no HD1:sc= -0.649 X(o=-0.65,f=-0.7) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0579 X(o=-0.058,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -141:sc=-0.00964 (180deg=-1.58!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.490 -1.243 0.727 1.00 20.41 N ATOM 2 CA PHE A 1 2.919 -1.137 -0.663 1.00 14.33 C ATOM 3 C PHE A 1 2.549 -2.394 -1.444 1.00 73.00 C ATOM 4 O PHE A 1 2.621 -3.506 -0.922 1.00 23.32 O ATOM 5 CB PHE A 1 4.429 -0.903 -0.736 1.00 51.22 C ATOM 6 CG PHE A 1 4.916 0.169 0.197 1.00 72.31 C ATOM 7 CD1 PHE A 1 4.642 1.503 -0.057 1.00 4.23 C ATOM 8 CD2 PHE A 1 5.646 -0.158 1.328 1.00 62.41 C ATOM 9 CE1 PHE A 1 5.090 2.491 0.800 1.00 11.10 C ATOM 10 CE2 PHE A 1 6.096 0.825 2.189 1.00 40.25 C ATOM 11 CZ PHE A 1 5.817 2.152 1.925 1.00 75.34 C ATOM 0 H1 PHE A 1 3.173 -0.753 1.339 1.00 20.41 H new ATOM 0 H2 PHE A 1 1.552 -0.806 0.835 1.00 20.41 H new ATOM 0 H3 PHE A 1 2.439 -2.245 0.999 1.00 20.41 H new ATOM 0 HA PHE A 1 2.405 -0.287 -1.112 1.00 14.33 H new ATOM 0 HB2 PHE A 1 4.945 -1.835 -0.506 1.00 51.22 H new ATOM 0 HB3 PHE A 1 4.698 -0.634 -1.757 1.00 51.22 H new ATOM 0 HD1 PHE A 1 4.072 1.774 -0.934 1.00 4.23 H new ATOM 0 HD2 PHE A 1 5.866 -1.194 1.540 1.00 62.41 H new ATOM 0 HE1 PHE A 1 4.872 3.528 0.590 1.00 11.10 H new ATOM 0 HE2 PHE A 1 6.665 0.556 3.067 1.00 40.25 H new ATOM 0 HZ PHE A 1 6.166 2.923 2.596 1.00 75.34 H new ATOM 21 N SER A 2 2.151 -2.208 -2.699 1.00 21.23 N ATOM 22 CA SER A 2 1.765 -3.326 -3.552 1.00 21.22 C ATOM 23 C SER A 2 1.925 -2.965 -5.026 1.00 33.35 C ATOM 24 O SER A 2 1.183 -2.140 -5.559 1.00 12.34 O ATOM 25 CB SER A 2 0.318 -3.735 -3.269 1.00 23.21 C ATOM 26 OG SER A 2 -0.065 -3.376 -1.953 1.00 31.43 O ATOM 0 H SER A 2 2.088 -1.294 -3.147 1.00 21.23 H new ATOM 0 HA SER A 2 2.423 -4.166 -3.328 1.00 21.22 H new ATOM 0 HB2 SER A 2 -0.346 -3.255 -3.988 1.00 23.21 H new ATOM 0 HB3 SER A 2 0.208 -4.811 -3.402 1.00 23.21 H new ATOM 0 HG SER A 2 -0.994 -3.647 -1.797 1.00 31.43 H new ATOM 32 N CYS A 3 2.899 -3.590 -5.679 1.00 34.10 N ATOM 33 CA CYS A 3 3.158 -3.336 -7.091 1.00 21.31 C ATOM 34 C CYS A 3 1.977 -3.780 -7.949 1.00 62.44 C ATOM 35 O CYS A 3 1.885 -4.943 -8.343 1.00 31.44 O ATOM 36 CB CYS A 3 4.428 -4.063 -7.536 1.00 65.42 C ATOM 37 SG CYS A 3 5.022 -3.579 -9.189 1.00 1.41 S ATOM 0 H CYS A 3 3.522 -4.276 -5.253 1.00 34.10 H new ATOM 0 HA CYS A 3 3.296 -2.263 -7.223 1.00 21.31 H new ATOM 0 HB2 CYS A 3 5.217 -3.873 -6.808 1.00 65.42 H new ATOM 0 HB3 CYS A 3 4.240 -5.137 -7.529 1.00 65.42 H new ATOM 0 HG CYS A 3 4.238 -4.081 -10.096 1.00 1.41 H new ATOM 42 N ASP A 4 1.077 -2.846 -8.236 1.00 63.33 N ATOM 43 CA ASP A 4 -0.097 -3.140 -9.049 1.00 72.12 C ATOM 44 C ASP A 4 0.255 -3.137 -10.534 1.00 32.45 C ATOM 45 O ASP A 4 0.376 -2.079 -11.152 1.00 23.24 O ATOM 46 CB ASP A 4 -1.203 -2.121 -8.773 1.00 12.53 C ATOM 47 CG ASP A 4 -2.055 -2.500 -7.577 1.00 60.14 C ATOM 48 OD1 ASP A 4 -1.603 -3.337 -6.768 1.00 4.22 O ATOM 49 OD2 ASP A 4 -3.174 -1.960 -7.451 1.00 44.00 O ATOM 0 H ASP A 4 1.138 -1.879 -7.918 1.00 63.33 H new ATOM 0 HA ASP A 4 -0.454 -4.134 -8.781 1.00 72.12 H new ATOM 0 HB2 ASP A 4 -0.756 -1.142 -8.601 1.00 12.53 H new ATOM 0 HB3 ASP A 4 -1.838 -2.031 -9.654 1.00 12.53 H new ATOM 54 N HIS A 5 0.418 -4.329 -11.100 1.00 4.20 N ATOM 55 CA HIS A 5 0.757 -4.464 -12.512 1.00 42.23 C ATOM 56 C HIS A 5 -0.310 -3.818 -13.391 1.00 61.21 C ATOM 57 O HIS A 5 -0.030 -3.391 -14.511 1.00 12.40 O ATOM 58 CB HIS A 5 0.915 -5.939 -12.882 1.00 12.01 C ATOM 59 CG HIS A 5 1.115 -6.171 -14.348 1.00 23.01 C ATOM 60 ND1 HIS A 5 2.359 -6.324 -14.922 1.00 64.53 N ATOM 61 CD2 HIS A 5 0.220 -6.277 -15.358 1.00 25.31 C ATOM 62 CE1 HIS A 5 2.221 -6.513 -16.222 1.00 63.35 C ATOM 63 NE2 HIS A 5 0.933 -6.490 -16.512 1.00 51.44 N ATOM 0 H HIS A 5 0.321 -5.214 -10.603 1.00 4.20 H new ATOM 0 HA HIS A 5 1.703 -3.951 -12.684 1.00 42.23 H new ATOM 0 HB2 HIS A 5 1.764 -6.353 -12.338 1.00 12.01 H new ATOM 0 HB3 HIS A 5 0.030 -6.484 -12.554 1.00 12.01 H new ATOM 0 HD2 HIS A 5 -0.854 -6.207 -15.272 1.00 25.31 H new ATOM 0 HE1 HIS A 5 3.025 -6.661 -16.928 1.00 63.35 H new ATOM 0 HE2 HIS A 5 0.533 -6.611 -17.442 1.00 51.44 H new ATOM 71 N SER A 6 -1.533 -3.752 -12.876 1.00 14.22 N ATOM 72 CA SER A 6 -2.643 -3.163 -13.616 1.00 14.35 C ATOM 73 C SER A 6 -2.428 -1.666 -13.818 1.00 1.14 C ATOM 74 O SER A 6 -2.400 -1.179 -14.947 1.00 52.33 O ATOM 75 CB SER A 6 -3.961 -3.405 -12.877 1.00 54.43 C ATOM 76 OG SER A 6 -4.204 -4.790 -12.708 1.00 31.40 O ATOM 0 H SER A 6 -1.781 -4.099 -11.949 1.00 14.22 H new ATOM 0 HA SER A 6 -2.690 -3.641 -14.595 1.00 14.35 H new ATOM 0 HB2 SER A 6 -3.930 -2.917 -11.903 1.00 54.43 H new ATOM 0 HB3 SER A 6 -4.782 -2.954 -13.434 1.00 54.43 H new ATOM 0 HG SER A 6 -5.051 -4.918 -12.232 1.00 31.40 H new ATOM 82 N ALA A 7 -2.276 -0.942 -12.714 1.00 1.05 N ATOM 83 CA ALA A 7 -2.061 0.499 -12.768 1.00 61.42 C ATOM 84 C ALA A 7 -0.912 0.847 -13.709 1.00 31.05 C ATOM 85 O ALA A 7 -1.015 1.771 -14.515 1.00 52.45 O ATOM 86 CB ALA A 7 -1.789 1.045 -11.374 1.00 62.14 C ATOM 0 H ALA A 7 -2.298 -1.330 -11.771 1.00 1.05 H new ATOM 0 HA ALA A 7 -2.968 0.963 -13.157 1.00 61.42 H new ATOM 0 HB1 ALA A 7 -1.630 2.122 -11.430 1.00 62.14 H new ATOM 0 HB2 ALA A 7 -2.642 0.837 -10.729 1.00 62.14 H new ATOM 0 HB3 ALA A 7 -0.899 0.568 -10.964 1.00 62.14 H new ATOM 92 N CYS A 8 0.183 0.102 -13.599 1.00 74.10 N ATOM 93 CA CYS A 8 1.352 0.332 -14.438 1.00 41.25 C ATOM 94 C CYS A 8 1.057 -0.026 -15.892 1.00 63.22 C ATOM 95 O CYS A 8 1.381 0.731 -16.807 1.00 22.32 O ATOM 96 CB CYS A 8 2.540 -0.487 -13.930 1.00 71.44 C ATOM 97 SG CYS A 8 4.164 0.175 -14.421 1.00 25.01 S ATOM 0 H CYS A 8 0.285 -0.667 -12.936 1.00 74.10 H new ATOM 0 HA CYS A 8 1.602 1.392 -14.387 1.00 41.25 H new ATOM 0 HB2 CYS A 8 2.494 -0.537 -12.842 1.00 71.44 H new ATOM 0 HB3 CYS A 8 2.449 -1.508 -14.301 1.00 71.44 H new ATOM 0 HG CYS A 8 4.425 1.244 -13.728 1.00 25.01 H new ATOM 102 N ALA A 9 0.441 -1.186 -16.097 1.00 14.44 N ATOM 103 CA ALA A 9 0.100 -1.644 -17.438 1.00 11.43 C ATOM 104 C ALA A 9 -0.660 -0.569 -18.208 1.00 61.23 C ATOM 105 O ALA A 9 -0.331 -0.263 -19.354 1.00 61.25 O ATOM 106 CB ALA A 9 -0.720 -2.924 -17.366 1.00 43.50 C ATOM 0 H ALA A 9 0.168 -1.826 -15.351 1.00 14.44 H new ATOM 0 HA ALA A 9 1.028 -1.850 -17.972 1.00 11.43 H new ATOM 0 HB1 ALA A 9 -0.968 -3.255 -18.375 1.00 43.50 H new ATOM 0 HB2 ALA A 9 -0.142 -3.699 -16.862 1.00 43.50 H new ATOM 0 HB3 ALA A 9 -1.639 -2.737 -16.810 1.00 43.50 H new ATOM 112 N VAL A 10 -1.679 0.000 -17.572 1.00 5.31 N ATOM 113 CA VAL A 10 -2.485 1.041 -18.198 1.00 12.33 C ATOM 114 C VAL A 10 -1.690 2.333 -18.355 1.00 32.42 C ATOM 115 O VAL A 10 -1.675 2.937 -19.427 1.00 3.40 O ATOM 116 CB VAL A 10 -3.759 1.331 -17.381 1.00 44.43 C ATOM 117 CG1 VAL A 10 -4.575 2.433 -18.039 1.00 13.30 C ATOM 118 CG2 VAL A 10 -4.587 0.066 -17.220 1.00 54.10 C ATOM 0 H VAL A 10 -1.966 -0.242 -16.624 1.00 5.31 H new ATOM 0 HA VAL A 10 -2.770 0.672 -19.183 1.00 12.33 H new ATOM 0 HB VAL A 10 -3.465 1.673 -16.389 1.00 44.43 H new ATOM 0 HG11 VAL A 10 -5.471 2.624 -17.448 1.00 13.30 H new ATOM 0 HG12 VAL A 10 -3.978 3.343 -18.097 1.00 13.30 H new ATOM 0 HG13 VAL A 10 -4.862 2.123 -19.044 1.00 13.30 H new ATOM 0 HG21 VAL A 10 -5.483 0.289 -16.641 1.00 54.10 H new ATOM 0 HG22 VAL A 10 -4.874 -0.308 -18.203 1.00 54.10 H new ATOM 0 HG23 VAL A 10 -3.998 -0.691 -16.701 1.00 54.10 H new ATOM 128 N ARG A 11 -1.030 2.749 -17.279 1.00 54.41 N ATOM 129 CA ARG A 11 -0.233 3.970 -17.297 1.00 71.21 C ATOM 130 C ARG A 11 0.862 3.888 -18.356 1.00 43.12 C ATOM 131 O ARG A 11 1.376 4.909 -18.813 1.00 44.52 O ATOM 132 CB ARG A 11 0.390 4.218 -15.922 1.00 33.20 C ATOM 133 CG ARG A 11 1.350 5.395 -15.892 1.00 3.42 C ATOM 134 CD ARG A 11 1.838 5.681 -14.480 1.00 33.31 C ATOM 135 NE ARG A 11 3.107 5.018 -14.195 1.00 22.54 N ATOM 136 CZ ARG A 11 3.744 5.118 -13.033 1.00 71.31 C ATOM 137 NH1 ARG A 11 3.232 5.850 -12.054 1.00 33.14 N ATOM 138 NH2 ARG A 11 4.895 4.484 -12.849 1.00 42.25 N ATOM 0 H ARG A 11 -1.031 2.259 -16.384 1.00 54.41 H new ATOM 0 HA ARG A 11 -0.893 4.802 -17.544 1.00 71.21 H new ATOM 0 HB2 ARG A 11 -0.406 4.391 -15.198 1.00 33.20 H new ATOM 0 HB3 ARG A 11 0.920 3.320 -15.605 1.00 33.20 H new ATOM 0 HG2 ARG A 11 2.203 5.186 -16.538 1.00 3.42 H new ATOM 0 HG3 ARG A 11 0.855 6.280 -16.293 1.00 3.42 H new ATOM 0 HD2 ARG A 11 1.953 6.757 -14.347 1.00 33.31 H new ATOM 0 HD3 ARG A 11 1.087 5.350 -13.763 1.00 33.31 H new ATOM 0 HE ARG A 11 3.528 4.447 -14.928 1.00 22.54 H new ATOM 0 HH11 ARG A 11 2.347 6.338 -12.191 1.00 33.14 H new ATOM 0 HH12 ARG A 11 3.723 5.925 -11.163 1.00 33.14 H new ATOM 0 HH21 ARG A 11 5.292 3.919 -13.600 1.00 42.25 H new ATOM 0 HH22 ARG A 11 5.383 4.562 -11.957 1.00 42.25 H new ATOM 152 N CYS A 12 1.215 2.666 -18.742 1.00 2.51 N ATOM 153 CA CYS A 12 2.250 2.450 -19.746 1.00 12.00 C ATOM 154 C CYS A 12 1.659 2.488 -21.153 1.00 2.35 C ATOM 155 O CYS A 12 2.154 3.202 -22.026 1.00 71.45 O ATOM 156 CB CYS A 12 2.946 1.108 -19.510 1.00 3.52 C ATOM 157 SG CYS A 12 4.154 1.128 -18.146 1.00 63.23 S ATOM 0 H CYS A 12 0.799 1.810 -18.374 1.00 2.51 H new ATOM 0 HA CYS A 12 2.982 3.253 -19.656 1.00 12.00 H new ATOM 0 HB2 CYS A 12 2.191 0.351 -19.301 1.00 3.52 H new ATOM 0 HB3 CYS A 12 3.454 0.808 -20.427 1.00 3.52 H new ATOM 162 N LEU A 13 0.599 1.717 -21.364 1.00 33.32 N ATOM 163 CA LEU A 13 -0.061 1.662 -22.664 1.00 23.10 C ATOM 164 C LEU A 13 -0.630 3.025 -23.044 1.00 11.13 C ATOM 165 O LEU A 13 -0.792 3.334 -24.224 1.00 1.32 O ATOM 166 CB LEU A 13 -1.177 0.617 -22.648 1.00 34.42 C ATOM 167 CG LEU A 13 -2.582 1.139 -22.342 1.00 5.12 C ATOM 168 CD1 LEU A 13 -3.283 1.566 -23.622 1.00 1.12 C ATOM 169 CD2 LEU A 13 -3.397 0.081 -21.612 1.00 42.50 C ATOM 0 H LEU A 13 0.177 1.121 -20.652 1.00 33.32 H new ATOM 0 HA LEU A 13 0.682 1.379 -23.409 1.00 23.10 H new ATOM 0 HB2 LEU A 13 -1.198 0.123 -23.619 1.00 34.42 H new ATOM 0 HB3 LEU A 13 -0.925 -0.143 -21.909 1.00 34.42 H new ATOM 0 HG LEU A 13 -2.492 2.010 -21.694 1.00 5.12 H new ATOM 0 HD11 LEU A 13 -4.281 1.934 -23.385 1.00 1.12 H new ATOM 0 HD12 LEU A 13 -2.709 2.357 -24.104 1.00 1.12 H new ATOM 0 HD13 LEU A 13 -3.362 0.713 -24.296 1.00 1.12 H new ATOM 0 HD21 LEU A 13 -4.394 0.470 -21.402 1.00 42.50 H new ATOM 0 HD22 LEU A 13 -3.479 -0.810 -22.235 1.00 42.50 H new ATOM 0 HD23 LEU A 13 -2.903 -0.176 -20.675 1.00 42.50 H new ATOM 181 N ALA A 14 -0.930 3.837 -22.035 1.00 72.02 N ATOM 182 CA ALA A 14 -1.477 5.169 -22.263 1.00 72.44 C ATOM 183 C ALA A 14 -0.374 6.164 -22.606 1.00 0.00 C ATOM 184 O ALA A 14 -0.626 7.190 -23.236 1.00 52.44 O ATOM 185 CB ALA A 14 -2.253 5.637 -21.041 1.00 43.21 C ATOM 0 H ALA A 14 -0.803 3.596 -21.052 1.00 72.02 H new ATOM 0 HA ALA A 14 -2.158 5.115 -23.113 1.00 72.44 H new ATOM 0 HB1 ALA A 14 -2.656 6.633 -21.225 1.00 43.21 H new ATOM 0 HB2 ALA A 14 -3.072 4.945 -20.843 1.00 43.21 H new ATOM 0 HB3 ALA A 14 -1.588 5.669 -20.178 1.00 43.21 H new ATOM 191 N GLN A 15 0.848 5.854 -22.186 1.00 21.42 N ATOM 192 CA GLN A 15 1.989 6.723 -22.448 1.00 22.24 C ATOM 193 C GLN A 15 2.713 6.302 -23.723 1.00 13.14 C ATOM 194 O GLN A 15 3.861 6.683 -23.951 1.00 21.34 O ATOM 195 CB GLN A 15 2.959 6.697 -21.265 1.00 12.12 C ATOM 196 CG GLN A 15 2.967 7.985 -20.457 1.00 64.11 C ATOM 197 CD GLN A 15 4.145 8.070 -19.507 1.00 23.24 C ATOM 198 OE1 GLN A 15 4.840 9.085 -19.449 1.00 72.04 O ATOM 199 NE2 GLN A 15 4.377 7.001 -18.753 1.00 72.14 N ATOM 0 H GLN A 15 1.073 5.008 -21.663 1.00 21.42 H new ATOM 0 HA GLN A 15 1.617 7.739 -22.582 1.00 22.24 H new ATOM 0 HB2 GLN A 15 2.696 5.868 -20.608 1.00 12.12 H new ATOM 0 HB3 GLN A 15 3.966 6.504 -21.635 1.00 12.12 H new ATOM 0 HG2 GLN A 15 2.992 8.836 -21.137 1.00 64.11 H new ATOM 0 HG3 GLN A 15 2.040 8.058 -19.888 1.00 64.11 H new ATOM 0 HE21 GLN A 15 3.776 6.181 -18.833 1.00 72.14 H new ATOM 0 HE22 GLN A 15 5.156 7.001 -18.094 1.00 72.14 H new ATOM 208 N ARG A 16 2.033 5.515 -24.550 1.00 65.32 N ATOM 209 CA ARG A 16 2.612 5.041 -25.802 1.00 24.04 C ATOM 210 C ARG A 16 3.824 4.152 -25.538 1.00 30.32 C ATOM 211 O ARG A 16 4.903 4.377 -26.086 1.00 50.21 O ATOM 212 CB ARG A 16 3.017 6.225 -26.681 1.00 43.24 C ATOM 213 CG ARG A 16 1.957 7.310 -26.768 1.00 13.42 C ATOM 214 CD ARG A 16 2.243 8.280 -27.904 1.00 0.03 C ATOM 215 NE ARG A 16 1.127 8.370 -28.841 1.00 15.42 N ATOM 216 CZ ARG A 16 1.124 9.162 -29.907 1.00 44.52 C ATOM 217 NH1 ARG A 16 2.174 9.928 -30.171 1.00 3.14 N ATOM 218 NH2 ARG A 16 0.071 9.189 -30.713 1.00 54.31 N ATOM 0 H ARG A 16 1.081 5.192 -24.376 1.00 65.32 H new ATOM 0 HA ARG A 16 1.857 4.452 -26.323 1.00 24.04 H new ATOM 0 HB2 ARG A 16 3.937 6.659 -26.290 1.00 43.24 H new ATOM 0 HB3 ARG A 16 3.237 5.863 -27.685 1.00 43.24 H new ATOM 0 HG2 ARG A 16 0.979 6.853 -26.916 1.00 13.42 H new ATOM 0 HG3 ARG A 16 1.915 7.855 -25.825 1.00 13.42 H new ATOM 0 HD2 ARG A 16 2.452 9.268 -27.493 1.00 0.03 H new ATOM 0 HD3 ARG A 16 3.139 7.960 -28.437 1.00 0.03 H new ATOM 0 HE ARG A 16 0.304 7.793 -28.667 1.00 15.42 H new ATOM 0 HH11 ARG A 16 2.986 9.910 -29.555 1.00 3.14 H new ATOM 0 HH12 ARG A 16 2.169 10.535 -30.990 1.00 3.14 H new ATOM 0 HH21 ARG A 16 -0.738 8.601 -30.515 1.00 54.31 H new ATOM 0 HH22 ARG A 16 0.071 9.798 -31.531 1.00 54.31 H new ATOM 232 N ARG A 17 3.638 3.141 -24.695 1.00 13.43 N ATOM 233 CA ARG A 17 4.715 2.220 -24.357 1.00 25.41 C ATOM 234 C ARG A 17 4.246 0.772 -24.465 1.00 22.41 C ATOM 235 O ARG A 17 4.904 -0.144 -23.971 1.00 21.31 O ATOM 236 CB ARG A 17 5.228 2.497 -22.942 1.00 72.24 C ATOM 237 CG ARG A 17 5.526 3.964 -22.679 1.00 65.34 C ATOM 238 CD ARG A 17 6.681 4.459 -23.535 1.00 44.35 C ATOM 239 NE ARG A 17 7.775 4.989 -22.726 1.00 23.35 N ATOM 240 CZ ARG A 17 9.008 5.171 -23.185 1.00 2.41 C ATOM 241 NH1 ARG A 17 9.302 4.869 -24.442 1.00 4.31 N ATOM 242 NH2 ARG A 17 9.950 5.658 -22.386 1.00 73.24 N ATOM 0 H ARG A 17 2.751 2.940 -24.234 1.00 13.43 H new ATOM 0 HA ARG A 17 5.527 2.375 -25.067 1.00 25.41 H new ATOM 0 HB2 ARG A 17 4.487 2.151 -22.222 1.00 72.24 H new ATOM 0 HB3 ARG A 17 6.134 1.915 -22.772 1.00 72.24 H new ATOM 0 HG2 ARG A 17 4.637 4.560 -22.886 1.00 65.34 H new ATOM 0 HG3 ARG A 17 5.766 4.105 -21.625 1.00 65.34 H new ATOM 0 HD2 ARG A 17 7.051 3.641 -24.153 1.00 44.35 H new ATOM 0 HD3 ARG A 17 6.323 5.234 -24.213 1.00 44.35 H new ATOM 0 HE ARG A 17 7.582 5.233 -21.755 1.00 23.35 H new ATOM 0 HH11 ARG A 17 8.581 4.496 -25.059 1.00 4.31 H new ATOM 0 HH12 ARG A 17 10.250 5.010 -24.792 1.00 4.31 H new ATOM 0 HH21 ARG A 17 9.727 5.893 -21.419 1.00 73.24 H new ATOM 0 HH22 ARG A 17 10.897 5.797 -22.739 1.00 73.24 H new ATOM 256 N LYS A 18 3.104 0.572 -25.114 1.00 0.22 N ATOM 257 CA LYS A 18 2.546 -0.763 -25.288 1.00 73.50 C ATOM 258 C LYS A 18 2.455 -1.494 -23.952 1.00 41.10 C ATOM 259 O LYS A 18 2.548 -2.719 -23.896 1.00 24.30 O ATOM 260 CB LYS A 18 3.400 -1.572 -26.267 1.00 23.24 C ATOM 261 CG LYS A 18 2.617 -2.623 -27.034 1.00 33.13 C ATOM 262 CD LYS A 18 2.606 -2.332 -28.525 1.00 72.41 C ATOM 263 CE LYS A 18 1.245 -2.622 -29.140 1.00 21.54 C ATOM 264 NZ LYS A 18 1.348 -2.940 -30.591 1.00 1.12 N ATOM 0 H LYS A 18 2.546 1.319 -25.529 1.00 0.22 H new ATOM 0 HA LYS A 18 1.540 -0.658 -25.694 1.00 73.50 H new ATOM 0 HB2 LYS A 18 3.868 -0.890 -26.977 1.00 23.24 H new ATOM 0 HB3 LYS A 18 4.204 -2.060 -25.717 1.00 23.24 H new ATOM 0 HG2 LYS A 18 3.055 -3.605 -26.857 1.00 33.13 H new ATOM 0 HG3 LYS A 18 1.593 -2.659 -26.662 1.00 33.13 H new ATOM 0 HD2 LYS A 18 2.868 -1.288 -28.695 1.00 72.41 H new ATOM 0 HD3 LYS A 18 3.366 -2.936 -29.020 1.00 72.41 H new ATOM 0 HE2 LYS A 18 0.781 -3.458 -28.617 1.00 21.54 H new ATOM 0 HE3 LYS A 18 0.593 -1.759 -29.003 1.00 21.54 H new ATOM 0 HZ1 LYS A 18 0.400 -3.131 -30.973 1.00 1.12 H new ATOM 0 HZ2 LYS A 18 1.767 -2.132 -31.094 1.00 1.12 H new ATOM 0 HZ3 LYS A 18 1.949 -3.779 -30.721 1.00 1.12 H new ATOM 278 N GLY A 19 2.271 -0.733 -22.877 1.00 42.45 N ATOM 279 CA GLY A 19 2.170 -1.326 -21.557 1.00 14.42 C ATOM 280 C GLY A 19 3.526 -1.620 -20.948 1.00 20.23 C ATOM 281 O GLY A 19 4.560 -1.289 -21.527 1.00 74.41 O ATOM 0 H GLY A 19 2.190 0.284 -22.897 1.00 42.45 H new ATOM 0 HA2 GLY A 19 1.619 -0.652 -20.901 1.00 14.42 H new ATOM 0 HA3 GLY A 19 1.596 -2.250 -21.620 1.00 14.42 H new ATOM 285 N GLY A 20 3.523 -2.243 -19.773 1.00 60.30 N ATOM 286 CA GLY A 20 4.768 -2.570 -19.104 1.00 24.15 C ATOM 287 C GLY A 20 4.604 -3.676 -18.080 1.00 15.22 C ATOM 288 O GLY A 20 3.729 -4.532 -18.215 1.00 22.13 O ATOM 0 H GLY A 20 2.680 -2.527 -19.273 1.00 60.30 H new ATOM 0 HA2 GLY A 20 5.507 -2.873 -19.846 1.00 24.15 H new ATOM 0 HA3 GLY A 20 5.157 -1.679 -18.612 1.00 24.15 H new ATOM 292 N LYS A 21 5.447 -3.660 -17.053 1.00 52.11 N ATOM 293 CA LYS A 21 5.392 -4.669 -16.002 1.00 10.43 C ATOM 294 C LYS A 21 6.074 -4.169 -14.732 1.00 64.03 C ATOM 295 O LYS A 21 6.742 -3.135 -14.740 1.00 44.53 O ATOM 296 CB LYS A 21 6.056 -5.964 -16.474 1.00 73.02 C ATOM 297 CG LYS A 21 7.526 -5.804 -16.819 1.00 3.54 C ATOM 298 CD LYS A 21 7.810 -6.209 -18.255 1.00 61.12 C ATOM 299 CE LYS A 21 9.137 -6.942 -18.375 1.00 62.54 C ATOM 300 NZ LYS A 21 9.685 -6.876 -19.759 1.00 15.52 N ATOM 0 H LYS A 21 6.177 -2.959 -16.926 1.00 52.11 H new ATOM 0 HA LYS A 21 4.344 -4.867 -15.777 1.00 10.43 H new ATOM 0 HB2 LYS A 21 5.955 -6.719 -15.695 1.00 73.02 H new ATOM 0 HB3 LYS A 21 5.525 -6.336 -17.350 1.00 73.02 H new ATOM 0 HG2 LYS A 21 7.825 -4.767 -16.667 1.00 3.54 H new ATOM 0 HG3 LYS A 21 8.127 -6.412 -16.143 1.00 3.54 H new ATOM 0 HD2 LYS A 21 7.006 -6.848 -18.620 1.00 61.12 H new ATOM 0 HD3 LYS A 21 7.824 -5.322 -18.888 1.00 61.12 H new ATOM 0 HE2 LYS A 21 9.855 -6.509 -17.679 1.00 62.54 H new ATOM 0 HE3 LYS A 21 9.003 -7.985 -18.087 1.00 62.54 H new ATOM 0 HZ1 LYS A 21 10.116 -7.790 -20.005 1.00 15.52 H new ATOM 0 HZ2 LYS A 21 8.916 -6.665 -20.427 1.00 15.52 H new ATOM 0 HZ3 LYS A 21 10.405 -6.128 -19.812 1.00 15.52 H new ATOM 314 N CYS A 22 5.904 -4.911 -13.643 1.00 54.41 N ATOM 315 CA CYS A 22 6.504 -4.544 -12.366 1.00 35.11 C ATOM 316 C CYS A 22 7.932 -5.071 -12.265 1.00 42.20 C ATOM 317 O CYS A 22 8.275 -6.088 -12.868 1.00 43.34 O ATOM 318 CB CYS A 22 5.664 -5.090 -11.209 1.00 42.10 C ATOM 319 SG CYS A 22 5.160 -3.828 -9.996 1.00 3.31 S ATOM 0 H CYS A 22 5.355 -5.771 -13.619 1.00 54.41 H new ATOM 0 HA CYS A 22 6.532 -3.456 -12.305 1.00 35.11 H new ATOM 0 HB2 CYS A 22 4.771 -5.565 -11.615 1.00 42.10 H new ATOM 0 HB3 CYS A 22 6.233 -5.865 -10.696 1.00 42.10 H new ATOM 0 HG CYS A 22 5.931 -3.898 -8.951 1.00 3.31 H new ATOM 324 N LYS A 23 8.762 -4.372 -11.498 1.00 13.32 N ATOM 325 CA LYS A 23 10.153 -4.768 -11.315 1.00 50.21 C ATOM 326 C LYS A 23 10.557 -4.674 -9.847 1.00 42.33 C ATOM 327 O LYS A 23 11.023 -3.632 -9.388 1.00 13.22 O ATOM 328 CB LYS A 23 11.071 -3.887 -12.165 1.00 63.25 C ATOM 329 CG LYS A 23 12.532 -4.299 -12.109 1.00 22.11 C ATOM 330 CD LYS A 23 13.342 -3.361 -11.230 1.00 64.00 C ATOM 331 CE LYS A 23 14.768 -3.213 -11.739 1.00 23.34 C ATOM 332 NZ LYS A 23 15.686 -4.204 -11.111 1.00 4.51 N ATOM 0 H LYS A 23 8.495 -3.527 -10.993 1.00 13.32 H new ATOM 0 HA LYS A 23 10.255 -5.805 -11.636 1.00 50.21 H new ATOM 0 HB2 LYS A 23 10.733 -3.918 -13.201 1.00 63.25 H new ATOM 0 HB3 LYS A 23 10.981 -2.854 -11.831 1.00 63.25 H new ATOM 0 HG2 LYS A 23 12.610 -5.316 -11.726 1.00 22.11 H new ATOM 0 HG3 LYS A 23 12.948 -4.305 -13.116 1.00 22.11 H new ATOM 0 HD2 LYS A 23 12.862 -2.383 -11.200 1.00 64.00 H new ATOM 0 HD3 LYS A 23 13.357 -3.740 -10.208 1.00 64.00 H new ATOM 0 HE2 LYS A 23 14.782 -3.340 -12.822 1.00 23.34 H new ATOM 0 HE3 LYS A 23 15.125 -2.204 -11.531 1.00 23.34 H new ATOM 0 HZ1 LYS A 23 16.648 -4.071 -11.484 1.00 4.51 H new ATOM 0 HZ2 LYS A 23 15.692 -4.067 -10.080 1.00 4.51 H new ATOM 0 HZ3 LYS A 23 15.360 -5.167 -11.330 1.00 4.51 H new ATOM 346 N ASN A 24 10.377 -5.770 -9.117 1.00 43.42 N ATOM 347 CA ASN A 24 10.724 -5.810 -7.701 1.00 65.33 C ATOM 348 C ASN A 24 10.085 -4.646 -6.951 1.00 3.12 C ATOM 349 O ASN A 24 10.675 -4.093 -6.023 1.00 73.03 O ATOM 350 CB ASN A 24 12.244 -5.772 -7.526 1.00 51.11 C ATOM 351 CG ASN A 24 12.907 -7.070 -7.944 1.00 61.03 C ATOM 352 OD1 ASN A 24 12.937 -7.412 -9.127 1.00 1.14 O ATOM 353 ND2 ASN A 24 13.443 -7.800 -6.973 1.00 74.41 N ATOM 0 H ASN A 24 9.993 -6.642 -9.482 1.00 43.42 H new ATOM 0 HA ASN A 24 10.340 -6.741 -7.284 1.00 65.33 H new ATOM 0 HB2 ASN A 24 12.654 -4.952 -8.115 1.00 51.11 H new ATOM 0 HB3 ASN A 24 12.482 -5.565 -6.482 1.00 51.11 H new ATOM 0 HD21 ASN A 24 13.903 -8.683 -7.194 1.00 74.41 H new ATOM 0 HD22 ASN A 24 13.395 -7.478 -6.007 1.00 74.41 H new ATOM 360 N GLY A 25 8.874 -4.279 -7.359 1.00 42.12 N ATOM 361 CA GLY A 25 8.174 -3.183 -6.715 1.00 5.12 C ATOM 362 C GLY A 25 8.118 -1.941 -7.582 1.00 75.45 C ATOM 363 O GLY A 25 7.256 -1.082 -7.393 1.00 61.41 O ATOM 0 H GLY A 25 8.365 -4.721 -8.124 1.00 42.12 H new ATOM 0 HA2 GLY A 25 7.159 -3.498 -6.471 1.00 5.12 H new ATOM 0 HA3 GLY A 25 8.669 -2.943 -5.774 1.00 5.12 H new ATOM 367 N ASP A 26 9.038 -1.845 -8.536 1.00 11.05 N ATOM 368 CA ASP A 26 9.090 -0.699 -9.435 1.00 55.45 C ATOM 369 C ASP A 26 8.148 -0.894 -10.620 1.00 32.55 C ATOM 370 O ASP A 26 7.544 -1.956 -10.777 1.00 61.04 O ATOM 371 CB ASP A 26 10.518 -0.479 -9.935 1.00 64.41 C ATOM 372 CG ASP A 26 11.525 -0.418 -8.803 1.00 33.32 C ATOM 373 OD1 ASP A 26 11.193 0.155 -7.744 1.00 51.40 O ATOM 374 OD2 ASP A 26 12.644 -0.945 -8.975 1.00 54.10 O ATOM 0 H ASP A 26 9.758 -2.547 -8.706 1.00 11.05 H new ATOM 0 HA ASP A 26 8.769 0.182 -8.879 1.00 55.45 H new ATOM 0 HB2 ASP A 26 10.790 -1.286 -10.616 1.00 64.41 H new ATOM 0 HB3 ASP A 26 10.561 0.448 -10.506 1.00 64.41 H new ATOM 379 N CYS A 27 8.026 0.136 -11.449 1.00 42.50 N ATOM 380 CA CYS A 27 7.157 0.080 -12.618 1.00 61.51 C ATOM 381 C CYS A 27 7.939 0.385 -13.893 1.00 0.05 C ATOM 382 O CYS A 27 8.373 1.516 -14.111 1.00 64.03 O ATOM 383 CB CYS A 27 5.999 1.068 -12.468 1.00 4.44 C ATOM 384 SG CYS A 27 4.906 1.161 -13.922 1.00 65.51 S ATOM 0 H CYS A 27 8.519 1.021 -11.333 1.00 42.50 H new ATOM 0 HA CYS A 27 6.755 -0.931 -12.692 1.00 61.51 H new ATOM 0 HB2 CYS A 27 5.405 0.786 -11.598 1.00 4.44 H new ATOM 0 HB3 CYS A 27 6.405 2.060 -12.269 1.00 4.44 H new ATOM 0 HG CYS A 27 4.492 -0.032 -14.231 1.00 65.51 H new ATOM 389 N VAL A 28 8.114 -0.632 -14.731 1.00 2.42 N ATOM 390 CA VAL A 28 8.842 -0.472 -15.984 1.00 60.41 C ATOM 391 C VAL A 28 7.899 -0.546 -17.180 1.00 45.51 C ATOM 392 O VAL A 28 6.995 -1.380 -17.222 1.00 23.40 O ATOM 393 CB VAL A 28 9.935 -1.547 -16.139 1.00 34.00 C ATOM 394 CG1 VAL A 28 10.794 -1.263 -17.361 1.00 52.25 C ATOM 395 CG2 VAL A 28 10.789 -1.623 -14.883 1.00 12.45 C ATOM 0 H VAL A 28 7.762 -1.575 -14.565 1.00 2.42 H new ATOM 0 HA VAL A 28 9.311 0.511 -15.955 1.00 60.41 H new ATOM 0 HB VAL A 28 9.452 -2.514 -16.281 1.00 34.00 H new ATOM 0 HG11 VAL A 28 11.560 -2.033 -17.454 1.00 52.25 H new ATOM 0 HG12 VAL A 28 10.168 -1.264 -18.254 1.00 52.25 H new ATOM 0 HG13 VAL A 28 11.270 -0.288 -17.253 1.00 52.25 H new ATOM 0 HG21 VAL A 28 11.556 -2.387 -15.010 1.00 12.45 H new ATOM 0 HG22 VAL A 28 11.264 -0.658 -14.707 1.00 12.45 H new ATOM 0 HG23 VAL A 28 10.160 -1.878 -14.030 1.00 12.45 H new ATOM 405 N CYS A 29 8.117 0.334 -18.152 1.00 72.02 N ATOM 406 CA CYS A 29 7.287 0.370 -19.351 1.00 5.44 C ATOM 407 C CYS A 29 8.061 -0.141 -20.563 1.00 15.21 C ATOM 408 O CYS A 29 9.119 0.387 -20.905 1.00 11.12 O ATOM 409 CB CYS A 29 6.793 1.795 -19.611 1.00 30.32 C ATOM 410 SG CYS A 29 5.453 2.331 -18.499 1.00 44.40 S ATOM 0 H CYS A 29 8.861 1.031 -18.133 1.00 72.02 H new ATOM 0 HA CYS A 29 6.428 -0.282 -19.189 1.00 5.44 H new ATOM 0 HB2 CYS A 29 7.632 2.483 -19.510 1.00 30.32 H new ATOM 0 HB3 CYS A 29 6.446 1.865 -20.642 1.00 30.32 H new ATOM 415 N ARG A 30 7.524 -1.171 -21.208 1.00 71.15 N ATOM 416 CA ARG A 30 8.163 -1.754 -22.382 1.00 21.43 C ATOM 417 C ARG A 30 7.345 -1.479 -23.640 1.00 31.20 C ATOM 418 O ARG A 30 7.793 -0.770 -24.541 1.00 3.12 O ATOM 419 CB ARG A 30 8.340 -3.262 -22.196 1.00 24.55 C ATOM 420 CG ARG A 30 9.708 -3.653 -21.659 1.00 72.42 C ATOM 421 CD ARG A 30 10.638 -4.100 -22.777 1.00 35.04 C ATOM 422 NE ARG A 30 11.400 -2.985 -23.333 1.00 31.43 N ATOM 423 CZ ARG A 30 12.353 -3.130 -24.246 1.00 64.32 C ATOM 424 NH1 ARG A 30 12.659 -4.336 -24.704 1.00 63.43 N ATOM 425 NH2 ARG A 30 13.003 -2.067 -24.704 1.00 34.43 N ATOM 0 H ARG A 30 6.648 -1.619 -20.938 1.00 71.15 H new ATOM 0 HA ARG A 30 9.143 -1.291 -22.498 1.00 21.43 H new ATOM 0 HB2 ARG A 30 7.573 -3.628 -21.513 1.00 24.55 H new ATOM 0 HB3 ARG A 30 8.179 -3.759 -23.153 1.00 24.55 H new ATOM 0 HG2 ARG A 30 10.150 -2.806 -21.134 1.00 72.42 H new ATOM 0 HG3 ARG A 30 9.598 -4.457 -20.932 1.00 72.42 H new ATOM 0 HD2 ARG A 30 11.326 -4.855 -22.396 1.00 35.04 H new ATOM 0 HD3 ARG A 30 10.054 -4.570 -23.568 1.00 35.04 H new ATOM 0 HE ARG A 30 11.189 -2.044 -23.002 1.00 31.43 H new ATOM 0 HH11 ARG A 30 12.162 -5.155 -24.355 1.00 63.43 H new ATOM 0 HH12 ARG A 30 13.392 -4.444 -25.405 1.00 63.43 H new ATOM 0 HH21 ARG A 30 12.771 -1.137 -24.354 1.00 34.43 H new ATOM 0 HH22 ARG A 30 13.735 -2.180 -25.405 1.00 34.43 H new TER 439 ARG A 30