USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 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 1 ALA N :NH3+ -167:sc= -0.0207 (180deg=-0.212) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.205 X(o=-0.2,f=-0.13) USER MOD Single : A 19 LYS NZ :NH3+ 153:sc= 0.00455 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.124 -7.862 -6.356 1.00 0.00 N ATOM 2 CA ALA A 1 9.730 -9.265 -6.061 1.00 0.00 C ATOM 3 C ALA A 1 10.178 -9.676 -4.663 1.00 0.00 C ATOM 4 O ALA A 1 9.516 -10.471 -3.996 1.00 0.00 O ATOM 5 CB ALA A 1 10.316 -10.207 -7.101 1.00 0.00 C ATOM 0 H1 ALA A 1 9.626 -7.533 -7.208 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.871 -7.254 -5.551 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.151 -7.816 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 1 8.643 -9.328 -6.101 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.020 -11.231 -6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.946 -9.934 -8.089 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.403 -10.133 -7.088 1.00 0.00 H new ATOM 13 N LYS A 2 11.308 -9.130 -4.225 1.00 0.00 N ATOM 14 CA LYS A 2 11.847 -9.440 -2.905 1.00 0.00 C ATOM 15 C LYS A 2 11.386 -8.422 -1.863 1.00 0.00 C ATOM 16 O LYS A 2 11.896 -8.397 -0.743 1.00 0.00 O ATOM 17 CB LYS A 2 13.376 -9.475 -2.954 1.00 0.00 C ATOM 18 CG LYS A 2 14.004 -8.137 -3.312 1.00 0.00 C ATOM 19 CD LYS A 2 15.496 -8.272 -3.578 1.00 0.00 C ATOM 20 CE LYS A 2 16.322 -7.648 -2.464 1.00 0.00 C ATOM 21 NZ LYS A 2 16.880 -6.326 -2.861 1.00 0.00 N ATOM 0 H LYS A 2 11.868 -8.471 -4.765 1.00 0.00 H new ATOM 0 HA LYS A 2 11.471 -10.421 -2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.755 -9.797 -1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.691 -10.222 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.512 -7.728 -4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.841 -7.429 -2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.755 -9.326 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.742 -7.793 -4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.702 -7.528 -1.576 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.137 -8.320 -2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.436 -5.934 -2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.492 -6.443 -3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.102 -5.676 -3.092 1.00 0.00 H new ATOM 35 N LYS A 3 10.420 -7.585 -2.234 1.00 0.00 N ATOM 36 CA LYS A 3 9.898 -6.571 -1.324 1.00 0.00 C ATOM 37 C LYS A 3 8.751 -5.812 -1.956 1.00 0.00 C ATOM 38 O LYS A 3 8.588 -4.611 -1.736 1.00 0.00 O ATOM 39 CB LYS A 3 11.005 -5.602 -0.903 1.00 0.00 C ATOM 40 CG LYS A 3 10.642 -4.752 0.304 1.00 0.00 C ATOM 41 CD LYS A 3 10.976 -5.463 1.606 1.00 0.00 C ATOM 42 CE LYS A 3 11.308 -4.474 2.712 1.00 0.00 C ATOM 43 NZ LYS A 3 10.928 -4.996 4.054 1.00 0.00 N ATOM 0 H LYS A 3 9.984 -7.589 -3.156 1.00 0.00 H new ATOM 0 HA LYS A 3 9.523 -7.080 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.908 -6.170 -0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.241 -4.946 -1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.178 -3.804 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.578 -4.518 0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.132 -6.081 1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.822 -6.133 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.376 -4.256 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.788 -3.534 2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.170 -4.293 4.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.905 -5.180 4.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.443 -5.880 4.241 1.00 0.00 H new ATOM 57 N VAL A 4 7.913 -6.535 -2.687 1.00 0.00 N ATOM 58 CA VAL A 4 6.729 -5.933 -3.282 1.00 0.00 C ATOM 59 C VAL A 4 5.831 -5.457 -2.149 1.00 0.00 C ATOM 60 O VAL A 4 4.919 -4.652 -2.337 1.00 0.00 O ATOM 61 CB VAL A 4 5.960 -6.926 -4.174 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.874 -6.208 -4.961 1.00 0.00 C ATOM 63 CG2 VAL A 4 6.914 -7.653 -5.110 1.00 0.00 C ATOM 0 H VAL A 4 8.030 -7.530 -2.881 1.00 0.00 H new ATOM 0 HA VAL A 4 7.035 -5.104 -3.920 1.00 0.00 H new ATOM 0 HB VAL A 4 5.482 -7.666 -3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.342 -6.926 -5.585 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.174 -5.739 -4.270 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.327 -5.444 -5.593 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.353 -8.350 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.423 -6.928 -5.745 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.651 -8.202 -4.524 1.00 0.00 H new ATOM 73 N PHE A 5 6.145 -5.965 -0.958 1.00 0.00 N ATOM 74 CA PHE A 5 5.450 -5.634 0.269 1.00 0.00 C ATOM 75 C PHE A 5 5.266 -4.132 0.411 1.00 0.00 C ATOM 76 O PHE A 5 4.328 -3.661 1.055 1.00 0.00 O ATOM 77 CB PHE A 5 6.262 -6.190 1.441 1.00 0.00 C ATOM 78 CG PHE A 5 5.530 -6.178 2.752 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.660 -7.203 3.085 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.714 -5.141 3.652 1.00 0.00 C ATOM 81 CE1 PHE A 5 3.986 -7.195 4.292 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.044 -5.127 4.860 1.00 0.00 C ATOM 83 CZ PHE A 5 4.179 -6.156 5.181 1.00 0.00 C ATOM 0 H PHE A 5 6.906 -6.631 -0.825 1.00 0.00 H new ATOM 0 HA PHE A 5 4.455 -6.078 0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.558 -7.214 1.211 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.178 -5.609 1.543 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.506 -8.018 2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.389 -4.334 3.406 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.310 -8.000 4.539 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.196 -4.313 5.553 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.655 -6.148 6.125 1.00 0.00 H new ATOM 93 N LYS A 6 6.164 -3.395 -0.207 1.00 0.00 N ATOM 94 CA LYS A 6 6.119 -1.941 -0.177 1.00 0.00 C ATOM 95 C LYS A 6 4.894 -1.440 -0.928 1.00 0.00 C ATOM 96 O LYS A 6 4.260 -0.467 -0.523 1.00 0.00 O ATOM 97 CB LYS A 6 7.390 -1.352 -0.791 1.00 0.00 C ATOM 98 CG LYS A 6 7.783 -0.006 -0.203 1.00 0.00 C ATOM 99 CD LYS A 6 8.264 -0.144 1.233 1.00 0.00 C ATOM 100 CE LYS A 6 9.522 0.673 1.481 1.00 0.00 C ATOM 101 NZ LYS A 6 9.810 0.822 2.934 1.00 0.00 N ATOM 0 H LYS A 6 6.943 -3.779 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 6 6.054 -1.618 0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.211 -2.055 -0.649 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.247 -1.242 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.570 0.441 -0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.929 0.671 -0.238 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.478 0.181 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.461 -1.193 1.452 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.369 0.193 0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.409 1.659 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.675 1.385 3.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.013 1.303 3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.943 -0.118 3.360 1.00 0.00 H new ATOM 115 N ARG A 7 4.557 -2.123 -2.018 1.00 0.00 N ATOM 116 CA ARG A 7 3.395 -1.751 -2.812 1.00 0.00 C ATOM 117 C ARG A 7 2.131 -1.863 -1.971 1.00 0.00 C ATOM 118 O ARG A 7 1.195 -1.080 -2.130 1.00 0.00 O ATOM 119 CB ARG A 7 3.279 -2.640 -4.051 1.00 0.00 C ATOM 120 CG ARG A 7 4.137 -2.175 -5.216 1.00 0.00 C ATOM 121 CD ARG A 7 5.550 -2.728 -5.124 1.00 0.00 C ATOM 122 NE ARG A 7 6.489 -1.975 -5.953 1.00 0.00 N ATOM 123 CZ ARG A 7 6.612 -2.138 -7.268 1.00 0.00 C ATOM 124 NH1 ARG A 7 5.858 -3.024 -7.908 1.00 0.00 N ATOM 125 NH2 ARG A 7 7.490 -1.412 -7.946 1.00 0.00 N ATOM 0 H ARG A 7 5.070 -2.932 -2.369 1.00 0.00 H new ATOM 0 HA ARG A 7 3.517 -0.718 -3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.563 -3.658 -3.785 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.237 -2.672 -4.368 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.681 -2.492 -6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.172 -1.086 -5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.882 -2.703 -4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.551 -3.773 -5.434 1.00 0.00 H new ATOM 0 HE ARG A 7 7.085 -1.284 -5.497 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.180 -3.584 -7.392 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.957 -3.144 -8.916 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.071 -0.729 -7.460 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.585 -1.537 -8.954 1.00 0.00 H new ATOM 139 N LEU A 8 2.114 -2.839 -1.065 1.00 0.00 N ATOM 140 CA LEU A 8 0.967 -3.042 -0.191 1.00 0.00 C ATOM 141 C LEU A 8 0.748 -1.817 0.685 1.00 0.00 C ATOM 142 O LEU A 8 -0.387 -1.393 0.905 1.00 0.00 O ATOM 143 CB LEU A 8 1.169 -4.283 0.680 1.00 0.00 C ATOM 144 CG LEU A 8 -0.119 -4.934 1.189 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.020 -6.448 1.212 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.469 -4.408 2.573 1.00 0.00 C ATOM 0 H LEU A 8 2.879 -3.497 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 8 0.084 -3.193 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.730 -5.022 0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.784 -4.010 1.538 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.929 -4.675 0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.906 -6.893 1.577 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.224 -6.810 0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.841 -6.728 1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.388 -4.881 2.920 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.341 -4.637 3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.612 -3.328 2.527 1.00 0.00 H new ATOM 158 N GLU A 9 1.843 -1.242 1.173 1.00 0.00 N ATOM 159 CA GLU A 9 1.764 -0.054 2.011 1.00 0.00 C ATOM 160 C GLU A 9 1.173 1.103 1.218 1.00 0.00 C ATOM 161 O GLU A 9 0.469 1.952 1.766 1.00 0.00 O ATOM 162 CB GLU A 9 3.149 0.321 2.542 1.00 0.00 C ATOM 163 CG GLU A 9 3.108 1.230 3.759 1.00 0.00 C ATOM 164 CD GLU A 9 4.432 1.924 4.011 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.389 1.243 4.437 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.513 3.150 3.783 1.00 0.00 O ATOM 0 H GLU A 9 2.791 -1.579 1.003 1.00 0.00 H new ATOM 0 HA GLU A 9 1.116 -0.269 2.861 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.690 -0.590 2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.712 0.814 1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.329 1.980 3.622 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.836 0.644 4.637 1.00 0.00 H new ATOM 173 N LYS A 10 1.453 1.121 -0.081 1.00 0.00 N ATOM 174 CA LYS A 10 0.936 2.162 -0.956 1.00 0.00 C ATOM 175 C LYS A 10 -0.581 2.070 -1.037 1.00 0.00 C ATOM 176 O LYS A 10 -1.278 3.084 -0.991 1.00 0.00 O ATOM 177 CB LYS A 10 1.546 2.039 -2.354 1.00 0.00 C ATOM 178 CG LYS A 10 1.154 3.172 -3.291 1.00 0.00 C ATOM 179 CD LYS A 10 0.452 2.655 -4.540 1.00 0.00 C ATOM 180 CE LYS A 10 1.084 3.211 -5.806 1.00 0.00 C ATOM 181 NZ LYS A 10 0.328 4.378 -6.340 1.00 0.00 N ATOM 0 H LYS A 10 2.035 0.426 -0.549 1.00 0.00 H new ATOM 0 HA LYS A 10 1.211 3.132 -0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.632 2.010 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.237 1.091 -2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.498 3.867 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.045 3.730 -3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.496 1.566 -4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.602 2.931 -4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.112 3.509 -5.598 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.126 2.429 -6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.792 4.727 -7.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.646 4.088 -6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.309 5.135 -5.627 1.00 0.00 H new ATOM 195 N LEU A 11 -1.089 0.845 -1.143 1.00 0.00 N ATOM 196 CA LEU A 11 -2.527 0.626 -1.211 1.00 0.00 C ATOM 197 C LEU A 11 -3.196 1.149 0.052 1.00 0.00 C ATOM 198 O LEU A 11 -4.323 1.643 0.012 1.00 0.00 O ATOM 199 CB LEU A 11 -2.835 -0.862 -1.398 1.00 0.00 C ATOM 200 CG LEU A 11 -3.146 -1.283 -2.836 1.00 0.00 C ATOM 201 CD1 LEU A 11 -1.882 -1.750 -3.541 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.204 -2.377 -2.854 1.00 0.00 C ATOM 0 H LEU A 11 -0.528 -0.006 -1.183 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.922 1.170 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.983 -1.441 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.684 -1.124 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.537 -0.418 -3.371 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.123 -2.045 -4.562 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.155 -0.938 -3.560 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.461 -2.602 -3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.413 -2.664 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.840 -3.244 -2.302 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.117 -2.007 -2.388 1.00 0.00 H new ATOM 214 N PHE A 12 -2.485 1.053 1.173 1.00 0.00 N ATOM 215 CA PHE A 12 -3.007 1.535 2.444 1.00 0.00 C ATOM 216 C PHE A 12 -3.216 3.042 2.385 1.00 0.00 C ATOM 217 O PHE A 12 -4.125 3.580 3.018 1.00 0.00 O ATOM 218 CB PHE A 12 -2.051 1.180 3.585 1.00 0.00 C ATOM 219 CG PHE A 12 -2.544 1.613 4.936 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.626 0.981 5.528 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.926 2.651 5.614 1.00 0.00 C ATOM 222 CE1 PHE A 12 -4.082 1.376 6.771 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.378 3.051 6.857 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.458 2.413 7.437 1.00 0.00 C ATOM 0 H PHE A 12 -1.551 0.647 1.225 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.966 1.051 2.632 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.892 0.102 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.083 1.643 3.395 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.119 0.170 5.012 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.081 3.153 5.166 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.926 0.874 7.222 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.887 3.862 7.375 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.813 2.724 8.408 1.00 0.00 H new ATOM 234 N SER A 13 -2.373 3.719 1.609 1.00 0.00 N ATOM 235 CA SER A 13 -2.473 5.163 1.456 1.00 0.00 C ATOM 236 C SER A 13 -3.805 5.536 0.819 1.00 0.00 C ATOM 237 O SER A 13 -4.399 6.562 1.153 1.00 0.00 O ATOM 238 CB SER A 13 -1.318 5.693 0.605 1.00 0.00 C ATOM 239 OG SER A 13 -1.389 7.101 0.467 1.00 0.00 O ATOM 0 H SER A 13 -1.615 3.289 1.078 1.00 0.00 H new ATOM 0 HA SER A 13 -2.415 5.618 2.445 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.368 5.417 1.063 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.344 5.226 -0.380 1.00 0.00 H new ATOM 0 HG SER A 13 -0.639 7.414 -0.080 1.00 0.00 H new ATOM 245 N LYS A 14 -4.276 4.691 -0.093 1.00 0.00 N ATOM 246 CA LYS A 14 -5.546 4.933 -0.764 1.00 0.00 C ATOM 247 C LYS A 14 -6.685 4.930 0.245 1.00 0.00 C ATOM 248 O LYS A 14 -7.659 5.670 0.101 1.00 0.00 O ATOM 249 CB LYS A 14 -5.794 3.875 -1.842 1.00 0.00 C ATOM 250 CG LYS A 14 -5.224 4.246 -3.201 1.00 0.00 C ATOM 251 CD LYS A 14 -6.239 5.000 -4.043 1.00 0.00 C ATOM 252 CE LYS A 14 -5.995 6.500 -3.999 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.256 7.274 -4.173 1.00 0.00 N ATOM 0 H LYS A 14 -3.799 3.837 -0.382 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.502 5.912 -1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.356 2.930 -1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.867 3.712 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.333 4.859 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.914 3.342 -3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.188 4.652 -5.075 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.245 4.783 -3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.535 6.765 -3.047 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.289 6.776 -4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.046 8.292 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.682 7.041 -5.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.921 7.030 -3.411 1.00 0.00 H new ATOM 267 N ILE A 15 -6.551 4.103 1.277 1.00 0.00 N ATOM 268 CA ILE A 15 -7.565 4.019 2.318 1.00 0.00 C ATOM 269 C ILE A 15 -7.673 5.345 3.058 1.00 0.00 C ATOM 270 O ILE A 15 -8.758 5.747 3.479 1.00 0.00 O ATOM 271 CB ILE A 15 -7.253 2.896 3.326 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.999 1.577 2.593 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.395 2.743 4.320 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.677 0.423 3.518 1.00 0.00 C ATOM 0 H ILE A 15 -5.752 3.484 1.413 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.513 3.790 1.831 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.351 3.164 3.876 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.879 1.324 2.002 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.174 1.712 1.894 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.159 1.946 5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.533 3.678 4.862 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.312 2.495 3.785 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.509 -0.479 2.930 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.779 0.655 4.091 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.511 0.260 4.201 1.00 0.00 H new ATOM 286 N GLN A 16 -6.540 6.027 3.202 1.00 0.00 N ATOM 287 CA GLN A 16 -6.511 7.316 3.879 1.00 0.00 C ATOM 288 C GLN A 16 -7.353 8.330 3.116 1.00 0.00 C ATOM 289 O GLN A 16 -7.965 9.218 3.710 1.00 0.00 O ATOM 290 CB GLN A 16 -5.073 7.821 4.009 1.00 0.00 C ATOM 291 CG GLN A 16 -4.257 7.075 5.051 1.00 0.00 C ATOM 292 CD GLN A 16 -2.824 7.563 5.127 1.00 0.00 C ATOM 293 OE1 GLN A 16 -1.883 6.771 5.088 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.650 8.875 5.236 1.00 0.00 N ATOM 0 H GLN A 16 -5.634 5.708 2.859 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.928 7.190 4.878 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.578 7.734 3.042 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.091 8.881 4.264 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.728 7.190 6.027 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.263 6.010 4.818 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.459 9.496 5.265 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.708 9.262 5.291 1.00 0.00 H new ATOM 303 N ASN A 17 -7.385 8.186 1.794 1.00 0.00 N ATOM 304 CA ASN A 17 -8.160 9.085 0.950 1.00 0.00 C ATOM 305 C ASN A 17 -9.651 8.927 1.232 1.00 0.00 C ATOM 306 O ASN A 17 -10.424 9.873 1.085 1.00 0.00 O ATOM 307 CB ASN A 17 -7.873 8.809 -0.528 1.00 0.00 C ATOM 308 CG ASN A 17 -6.884 9.796 -1.118 1.00 0.00 C ATOM 309 OD1 ASN A 17 -7.088 11.008 -1.057 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.806 9.279 -1.695 1.00 0.00 N ATOM 0 H ASN A 17 -6.884 7.457 1.287 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.867 10.110 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.482 7.797 -0.637 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.805 8.852 -1.091 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.106 9.893 -2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.678 8.267 -1.722 1.00 0.00 H new ATOM 317 N TRP A 18 -10.047 7.724 1.641 1.00 0.00 N ATOM 318 CA TRP A 18 -11.444 7.442 1.947 1.00 0.00 C ATOM 319 C TRP A 18 -11.798 7.907 3.356 1.00 0.00 C ATOM 320 O TRP A 18 -12.817 8.565 3.565 1.00 0.00 O ATOM 321 CB TRP A 18 -11.727 5.946 1.806 1.00 0.00 C ATOM 322 CG TRP A 18 -12.028 5.530 0.399 1.00 0.00 C ATOM 323 CD1 TRP A 18 -11.456 4.501 -0.292 1.00 0.00 C ATOM 324 CD2 TRP A 18 -12.972 6.136 -0.491 1.00 0.00 C ATOM 325 NE1 TRP A 18 -11.988 4.429 -1.557 1.00 0.00 N ATOM 326 CE2 TRP A 18 -12.921 5.423 -1.703 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.856 7.213 -0.379 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -13.721 5.752 -2.795 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -14.649 7.539 -1.464 1.00 0.00 C ATOM 330 CH2 TRP A 18 -14.577 6.810 -2.657 1.00 0.00 C ATOM 0 H TRP A 18 -9.419 6.930 1.768 1.00 0.00 H new ATOM 0 HA TRP A 18 -12.063 7.991 1.237 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.865 5.385 2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.570 5.681 2.444 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.696 3.840 0.098 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -11.731 3.747 -2.271 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.919 7.780 0.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -13.667 5.192 -3.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -15.335 8.370 -1.390 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -15.211 7.089 -3.486 1.00 0.00 H new ATOM 341 N LYS A 19 -10.950 7.562 4.320 1.00 0.00 N ATOM 342 CA LYS A 19 -11.175 7.946 5.709 1.00 0.00 C ATOM 343 C LYS A 19 -10.632 9.345 5.981 1.00 0.00 C ATOM 344 O LYS A 19 -9.486 9.652 5.655 1.00 0.00 O ATOM 345 CB LYS A 19 -10.517 6.938 6.652 1.00 0.00 C ATOM 346 CG LYS A 19 -9.003 6.891 6.529 1.00 0.00 C ATOM 347 CD LYS A 19 -8.406 5.806 7.410 1.00 0.00 C ATOM 348 CE LYS A 19 -7.000 5.438 6.963 1.00 0.00 C ATOM 349 NZ LYS A 19 -6.204 4.839 8.070 1.00 0.00 N ATOM 0 H LYS A 19 -10.101 7.018 4.165 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.250 7.952 5.889 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.782 7.187 7.679 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.921 5.946 6.450 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.727 6.711 5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.584 7.858 6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.382 6.148 8.445 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.042 4.921 7.381 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.056 4.733 6.133 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.493 6.328 6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.479 4.208 7.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.744 5.596 8.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.833 4.295 8.695 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.460 10.191 6.581 1.00 0.00 N TER 366 NH2 A 20