USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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 18 LYS NZ :NH3+ -119:sc= -1.12 (180deg=-3.17!) USER MOD Single : A 22 GLN : amide:sc= -0.0849 K(o=-0.085,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.13) USER MOD Single : A 30 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -11.816 -2.502 -0.078 1.00 0.00 N ATOM 2 CA GLY A 16 -12.292 -1.301 -0.821 1.00 0.00 C ATOM 3 C GLY A 16 -11.196 -0.817 -1.763 1.00 0.00 C ATOM 4 O GLY A 16 -10.027 -1.164 -1.600 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.191 -1.544 -1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.560 -0.510 -0.121 1.00 0.00 H new ATOM 7 N PHE A 17 -11.581 -0.012 -2.748 1.00 0.00 N ATOM 8 CA PHE A 17 -10.622 0.516 -3.712 1.00 0.00 C ATOM 9 C PHE A 17 -9.519 1.285 -2.993 1.00 0.00 C ATOM 10 O PHE A 17 -8.356 1.238 -3.392 1.00 0.00 O ATOM 11 CB PHE A 17 -11.339 1.438 -4.701 1.00 0.00 C ATOM 12 CG PHE A 17 -10.329 2.107 -5.603 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.928 1.483 -6.790 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.796 3.354 -5.251 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.993 2.106 -7.627 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.862 3.976 -6.088 1.00 0.00 C ATOM 17 CZ PHE A 17 -8.459 3.352 -7.277 1.00 0.00 C ATOM 0 H PHE A 17 -12.544 0.288 -2.899 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.173 -0.316 -4.255 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.049 0.865 -5.297 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.912 2.191 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.339 0.522 -7.061 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.105 3.835 -4.335 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.684 1.625 -8.543 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.451 4.938 -5.817 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.738 3.832 -7.922 1.00 0.00 H new ATOM 27 N LYS A 18 -9.891 1.985 -1.928 1.00 0.00 N ATOM 28 CA LYS A 18 -8.924 2.755 -1.155 1.00 0.00 C ATOM 29 C LYS A 18 -8.085 1.823 -0.290 1.00 0.00 C ATOM 30 O LYS A 18 -6.928 2.110 0.018 1.00 0.00 O ATOM 31 CB LYS A 18 -9.656 3.762 -0.267 1.00 0.00 C ATOM 32 CG LYS A 18 -10.311 4.827 -1.148 1.00 0.00 C ATOM 33 CD LYS A 18 -11.012 5.866 -0.268 1.00 0.00 C ATOM 34 CE LYS A 18 -12.088 5.185 0.587 1.00 0.00 C ATOM 35 NZ LYS A 18 -11.486 4.734 1.874 1.00 0.00 N ATOM 0 H LYS A 18 -10.849 2.036 -1.581 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.268 3.290 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.411 3.254 0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.957 4.227 0.428 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.558 5.312 -1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.031 4.363 -1.822 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.284 6.362 0.375 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.465 6.637 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.908 5.877 0.779 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.509 4.334 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.572 3.701 1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.481 5.001 1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.985 5.185 2.667 1.00 0.00 H new ATOM 49 N ARG A 19 -8.682 0.703 0.096 1.00 0.00 N ATOM 50 CA ARG A 19 -7.990 -0.274 0.924 1.00 0.00 C ATOM 51 C ARG A 19 -6.797 -0.855 0.172 1.00 0.00 C ATOM 52 O ARG A 19 -5.663 -0.801 0.647 1.00 0.00 O ATOM 53 CB ARG A 19 -8.950 -1.403 1.312 1.00 0.00 C ATOM 54 CG ARG A 19 -8.289 -2.319 2.354 1.00 0.00 C ATOM 55 CD ARG A 19 -8.798 -3.752 2.177 1.00 0.00 C ATOM 56 NE ARG A 19 -8.220 -4.349 0.978 1.00 0.00 N ATOM 57 CZ ARG A 19 -8.252 -5.663 0.779 1.00 0.00 C ATOM 58 NH1 ARG A 19 -8.806 -6.444 1.666 1.00 0.00 N ATOM 59 NH2 ARG A 19 -7.728 -6.173 -0.302 1.00 0.00 N ATOM 0 H ARG A 19 -9.639 0.450 -0.150 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.633 0.224 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.872 -0.985 1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.222 -1.980 0.428 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.205 -2.291 2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.514 -1.964 3.360 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.537 -4.349 3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.886 -3.753 2.104 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.783 -3.747 0.280 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.214 -6.046 2.512 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.831 -7.452 1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.294 -5.563 -0.995 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.753 -7.181 -0.454 1.00 0.00 H new ATOM 73 N ILE A 20 -7.067 -1.412 -1.004 1.00 0.00 N ATOM 74 CA ILE A 20 -6.012 -2.005 -1.816 1.00 0.00 C ATOM 75 C ILE A 20 -4.876 -1.012 -2.035 1.00 0.00 C ATOM 76 O ILE A 20 -3.704 -1.388 -2.032 1.00 0.00 O ATOM 77 CB ILE A 20 -6.581 -2.444 -3.167 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.423 -1.311 -3.758 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.460 -3.682 -2.974 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.996 -1.752 -5.104 1.00 0.00 C ATOM 0 H ILE A 20 -8.000 -1.465 -1.413 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.617 -2.873 -1.288 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.761 -2.682 -3.845 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.231 -1.049 -3.075 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.812 -0.418 -3.886 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.865 -3.994 -3.937 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.863 -4.490 -2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.279 -3.444 -2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.596 -0.946 -5.526 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.180 -1.992 -5.786 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.621 -2.633 -4.962 1.00 0.00 H new ATOM 92 N VAL A 21 -5.224 0.258 -2.224 1.00 0.00 N ATOM 93 CA VAL A 21 -4.214 1.288 -2.441 1.00 0.00 C ATOM 94 C VAL A 21 -3.184 1.265 -1.317 1.00 0.00 C ATOM 95 O VAL A 21 -1.982 1.362 -1.560 1.00 0.00 O ATOM 96 CB VAL A 21 -4.873 2.670 -2.507 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.795 3.756 -2.496 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.697 2.781 -3.794 1.00 0.00 C ATOM 0 H VAL A 21 -6.187 0.595 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.712 1.085 -3.387 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.525 2.801 -1.644 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.267 4.737 -2.543 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.210 3.678 -1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.140 3.627 -3.357 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.166 3.764 -3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.044 2.648 -4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.468 2.010 -3.800 1.00 0.00 H new ATOM 108 N GLN A 22 -3.665 1.136 -0.085 1.00 0.00 N ATOM 109 CA GLN A 22 -2.803 1.101 1.068 1.00 0.00 C ATOM 110 C GLN A 22 -1.840 -0.083 0.993 1.00 0.00 C ATOM 111 O GLN A 22 -0.740 -0.034 1.545 1.00 0.00 O ATOM 112 CB GLN A 22 -3.697 0.987 2.302 1.00 0.00 C ATOM 113 CG GLN A 22 -3.524 2.210 3.204 1.00 0.00 C ATOM 114 CD GLN A 22 -2.288 2.050 4.080 1.00 0.00 C ATOM 115 OE1 GLN A 22 -1.965 0.941 4.505 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.574 3.099 4.375 1.00 0.00 N ATOM 0 H GLN A 22 -4.658 1.054 0.131 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.196 2.005 1.114 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.739 0.898 1.996 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.449 0.081 2.856 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.433 3.109 2.595 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.408 2.337 3.830 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.845 4.016 4.021 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.744 3.003 4.960 1.00 0.00 H new ATOM 125 N ARG A 23 -2.260 -1.147 0.317 1.00 0.00 N ATOM 126 CA ARG A 23 -1.423 -2.334 0.193 1.00 0.00 C ATOM 127 C ARG A 23 -0.148 -2.026 -0.587 1.00 0.00 C ATOM 128 O ARG A 23 0.905 -2.597 -0.304 1.00 0.00 O ATOM 129 CB ARG A 23 -2.217 -3.475 -0.475 1.00 0.00 C ATOM 130 CG ARG A 23 -1.808 -3.637 -1.944 1.00 0.00 C ATOM 131 CD ARG A 23 -2.805 -4.559 -2.649 1.00 0.00 C ATOM 132 NE ARG A 23 -3.227 -5.627 -1.750 1.00 0.00 N ATOM 133 CZ ARG A 23 -4.294 -6.372 -2.019 1.00 0.00 C ATOM 134 NH1 ARG A 23 -4.979 -6.162 -3.110 1.00 0.00 N ATOM 135 NH2 ARG A 23 -4.656 -7.316 -1.193 1.00 0.00 N ATOM 0 H ARG A 23 -3.165 -1.212 -0.149 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.128 -2.655 1.192 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.042 -4.408 0.061 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.285 -3.267 -0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.784 -2.665 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.802 -4.052 -2.010 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.672 -3.986 -2.977 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.348 -4.985 -3.542 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.693 -5.805 -0.899 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.695 -5.426 -3.757 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.798 -6.734 -3.316 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.120 -7.482 -0.341 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.475 -7.888 -1.399 1.00 0.00 H new ATOM 149 N ILE A 24 -0.231 -1.117 -1.556 1.00 0.00 N ATOM 150 CA ILE A 24 0.947 -0.767 -2.324 1.00 0.00 C ATOM 151 C ILE A 24 1.849 0.128 -1.495 1.00 0.00 C ATOM 152 O ILE A 24 3.069 -0.011 -1.507 1.00 0.00 O ATOM 153 CB ILE A 24 0.592 -0.043 -3.615 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.287 -0.942 -4.490 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.889 0.277 -4.354 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.754 -0.707 -4.144 1.00 0.00 C ATOM 0 H ILE A 24 -1.084 -0.623 -1.819 1.00 0.00 H new ATOM 0 HA ILE A 24 1.456 -1.696 -2.581 1.00 0.00 H new ATOM 0 HB ILE A 24 0.045 0.873 -3.392 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.111 -0.726 -5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.028 -1.989 -4.331 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.659 0.797 -5.284 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.517 0.912 -3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.418 -0.649 -4.577 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.381 -1.346 -4.766 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.923 -0.944 -3.094 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.008 0.337 -4.325 1.00 0.00 H new ATOM 168 N LYS A 25 1.230 1.047 -0.767 1.00 0.00 N ATOM 169 CA LYS A 25 1.984 1.966 0.075 1.00 0.00 C ATOM 170 C LYS A 25 3.004 1.180 0.876 1.00 0.00 C ATOM 171 O LYS A 25 4.097 1.658 1.175 1.00 0.00 O ATOM 172 CB LYS A 25 1.038 2.705 1.027 1.00 0.00 C ATOM 173 CG LYS A 25 0.112 3.629 0.227 1.00 0.00 C ATOM 174 CD LYS A 25 0.797 4.978 0.016 1.00 0.00 C ATOM 175 CE LYS A 25 0.033 5.781 -1.038 1.00 0.00 C ATOM 176 NZ LYS A 25 -1.325 6.114 -0.521 1.00 0.00 N ATOM 0 H LYS A 25 0.218 1.176 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 25 2.492 2.698 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.447 1.988 1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.614 3.287 1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.128 3.177 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.830 3.766 0.758 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.831 5.531 0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.828 4.828 -0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.576 6.695 -1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.048 5.206 -1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.768 6.823 -1.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.911 5.255 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.245 6.497 0.443 1.00 0.00 H new ATOM 190 N ASP A 26 2.626 -0.041 1.203 1.00 0.00 N ATOM 191 CA ASP A 26 3.489 -0.934 1.955 1.00 0.00 C ATOM 192 C ASP A 26 4.601 -1.471 1.060 1.00 0.00 C ATOM 193 O ASP A 26 5.687 -1.807 1.533 1.00 0.00 O ATOM 194 CB ASP A 26 2.661 -2.099 2.486 1.00 0.00 C ATOM 195 CG ASP A 26 3.449 -2.868 3.541 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.230 -2.244 4.239 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.259 -4.069 3.635 1.00 0.00 O ATOM 0 H ASP A 26 1.720 -0.440 0.958 1.00 0.00 H new ATOM 0 HA ASP A 26 3.936 -0.385 2.784 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.731 -1.727 2.916 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.390 -2.765 1.667 1.00 0.00 H new ATOM 202 N PHE A 27 4.321 -1.549 -0.239 1.00 0.00 N ATOM 203 CA PHE A 27 5.305 -2.051 -1.188 1.00 0.00 C ATOM 204 C PHE A 27 6.375 -0.997 -1.443 1.00 0.00 C ATOM 205 O PHE A 27 7.565 -1.308 -1.496 1.00 0.00 O ATOM 206 CB PHE A 27 4.613 -2.440 -2.506 1.00 0.00 C ATOM 207 CG PHE A 27 5.256 -1.714 -3.667 1.00 0.00 C ATOM 208 CD1 PHE A 27 5.005 -0.352 -3.867 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.108 -2.400 -4.534 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.603 0.324 -4.931 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.707 -1.724 -5.599 1.00 0.00 C ATOM 212 CZ PHE A 27 6.457 -0.361 -5.799 1.00 0.00 C ATOM 0 H PHE A 27 3.430 -1.274 -0.653 1.00 0.00 H new ATOM 0 HA PHE A 27 5.783 -2.936 -0.768 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.682 -3.517 -2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.553 -2.193 -2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.346 0.178 -3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.304 -3.451 -4.382 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.406 1.375 -5.083 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.365 -2.254 -6.271 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.923 0.160 -6.622 1.00 0.00 H new ATOM 222 N LEU A 28 5.950 0.250 -1.607 1.00 0.00 N ATOM 223 CA LEU A 28 6.897 1.321 -1.857 1.00 0.00 C ATOM 224 C LEU A 28 7.665 1.616 -0.580 1.00 0.00 C ATOM 225 O LEU A 28 8.841 1.975 -0.617 1.00 0.00 O ATOM 226 CB LEU A 28 6.180 2.570 -2.392 1.00 0.00 C ATOM 227 CG LEU A 28 5.621 3.399 -1.235 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.727 4.275 -0.616 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.490 4.294 -1.754 1.00 0.00 C ATOM 0 H LEU A 28 4.972 0.538 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 28 7.606 1.010 -2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.874 3.173 -2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.371 2.275 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 28 5.239 2.724 -0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.312 4.858 0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.528 3.638 -0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.125 4.949 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.089 4.887 -0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.877 4.959 -2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.698 3.673 -2.174 1.00 0.00 H new ATOM 241 N ARG A 29 7.002 1.412 0.556 1.00 0.00 N ATOM 242 CA ARG A 29 7.649 1.608 1.843 1.00 0.00 C ATOM 243 C ARG A 29 8.700 0.524 1.997 1.00 0.00 C ATOM 244 O ARG A 29 9.720 0.704 2.661 1.00 0.00 O ATOM 245 CB ARG A 29 6.624 1.501 2.978 1.00 0.00 C ATOM 246 CG ARG A 29 5.792 2.787 3.061 1.00 0.00 C ATOM 247 CD ARG A 29 6.507 3.815 3.945 1.00 0.00 C ATOM 248 NE ARG A 29 6.504 3.377 5.337 1.00 0.00 N ATOM 249 CZ ARG A 29 7.318 3.925 6.233 1.00 0.00 C ATOM 250 NH1 ARG A 29 8.144 4.870 5.873 1.00 0.00 N ATOM 251 NH2 ARG A 29 7.294 3.517 7.473 1.00 0.00 N ATOM 0 H ARG A 29 6.028 1.114 0.608 1.00 0.00 H new ATOM 0 HA ARG A 29 8.103 2.598 1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.970 0.646 2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.135 1.328 3.925 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.639 3.197 2.063 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.806 2.567 3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.533 3.949 3.601 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.013 4.783 3.860 1.00 0.00 H new ATOM 0 HE ARG A 29 5.865 2.637 5.628 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.164 5.188 4.904 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.769 5.291 6.561 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.650 2.777 7.754 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.919 3.938 8.161 1.00 0.00 H new ATOM 265 N ASN A 30 8.429 -0.604 1.346 1.00 0.00 N ATOM 266 CA ASN A 30 9.333 -1.740 1.367 1.00 0.00 C ATOM 267 C ASN A 30 10.443 -1.542 0.342 1.00 0.00 C ATOM 268 O ASN A 30 11.599 -1.883 0.588 1.00 0.00 O ATOM 269 CB ASN A 30 8.556 -3.019 1.043 1.00 0.00 C ATOM 270 CG ASN A 30 9.515 -4.166 0.746 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.279 -4.581 1.618 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.518 -4.706 -0.442 1.00 0.00 N ATOM 0 H ASN A 30 7.583 -0.752 0.795 1.00 0.00 H new ATOM 0 HA ASN A 30 9.776 -1.825 2.359 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.913 -3.283 1.882 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.906 -2.849 0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.155 -5.475 -0.651 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.884 -4.359 -1.161 1.00 0.00 H new ATOM 279 N LEU A 31 10.081 -0.986 -0.815 1.00 0.00 N ATOM 280 CA LEU A 31 11.055 -0.748 -1.871 1.00 0.00 C ATOM 281 C LEU A 31 11.823 0.543 -1.610 1.00 0.00 C ATOM 282 O LEU A 31 13.040 0.524 -1.431 1.00 0.00 O ATOM 283 CB LEU A 31 10.353 -0.675 -3.232 1.00 0.00 C ATOM 284 CG LEU A 31 10.480 -2.022 -3.950 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.720 -3.094 -3.165 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.896 -1.906 -5.360 1.00 0.00 C ATOM 0 H LEU A 31 9.129 -0.696 -1.040 1.00 0.00 H new ATOM 0 HA LEU A 31 11.762 -1.577 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.302 -0.422 -3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.796 0.115 -3.839 1.00 0.00 H new ATOM 0 HG LEU A 31 11.532 -2.301 -4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.811 -4.052 -3.676 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.139 -3.177 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.668 -2.817 -3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.986 -2.864 -5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.844 -1.626 -5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.441 -1.144 -5.918 1.00 0.00 H new ATOM 298 N VAL A 32 11.109 1.664 -1.576 1.00 0.00 N ATOM 299 CA VAL A 32 11.754 2.944 -1.320 1.00 0.00 C ATOM 300 C VAL A 32 12.538 2.858 -0.019 1.00 0.00 C ATOM 301 O VAL A 32 13.484 3.617 0.198 1.00 0.00 O ATOM 302 CB VAL A 32 10.700 4.062 -1.242 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.274 4.296 0.212 1.00 0.00 C ATOM 304 CG2 VAL A 32 11.287 5.358 -1.809 1.00 0.00 C ATOM 0 H VAL A 32 10.100 1.712 -1.720 1.00 0.00 H new ATOM 0 HA VAL A 32 12.439 3.177 -2.135 1.00 0.00 H new ATOM 0 HB VAL A 32 9.828 3.762 -1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.528 5.090 0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.848 3.379 0.619 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.142 4.586 0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.540 6.150 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.164 5.645 -1.229 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.575 5.203 -2.849 1.00 0.00 H new HETATM 314 N NH2 A 33 12.198 1.956 0.858 1.00 0.00 N TER 317 NH2 A 33