USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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+ -179:sc= 0 (180deg=-0.000451) USER MOD Single : A 2 LYS NZ :NH3+ -121:sc= -0.991 (180deg=-2.57!) 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 11 SER OG : rot 180:sc= 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= -0.261 K(o=-0.26,f=-2.1!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.486 4.657 9.414 1.00 0.00 N ATOM 2 CA ALA A 1 -11.348 4.959 8.242 1.00 0.00 C ATOM 3 C ALA A 1 -10.635 5.886 7.264 1.00 0.00 C ATOM 4 O ALA A 1 -10.628 5.644 6.057 1.00 0.00 O ATOM 5 CB ALA A 1 -12.659 5.582 8.699 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.987 4.011 10.056 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.605 4.209 9.091 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.262 5.539 9.916 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.562 4.022 7.727 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.281 5.798 7.831 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.182 4.888 9.356 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.454 6.507 9.238 1.00 0.00 H new ATOM 13 N LYS A 2 -10.037 6.949 7.793 1.00 0.00 N ATOM 14 CA LYS A 2 -9.322 7.913 6.966 1.00 0.00 C ATOM 15 C LYS A 2 -7.818 7.652 6.997 1.00 0.00 C ATOM 16 O LYS A 2 -7.016 8.569 6.820 1.00 0.00 O ATOM 17 CB LYS A 2 -9.613 9.338 7.441 1.00 0.00 C ATOM 18 CG LYS A 2 -9.487 10.384 6.344 1.00 0.00 C ATOM 19 CD LYS A 2 -8.329 11.334 6.604 1.00 0.00 C ATOM 20 CE LYS A 2 -8.511 12.088 7.912 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.725 11.480 9.022 1.00 0.00 N ATOM 0 H LYS A 2 -10.034 7.164 8.790 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.670 7.800 5.939 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.621 9.376 7.853 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.928 9.589 8.251 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.343 9.889 5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.415 10.952 6.274 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.395 10.772 6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.248 12.044 5.781 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.205 13.126 7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.568 12.099 8.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.368 11.200 9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.219 10.642 8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.038 12.173 9.382 1.00 0.00 H new ATOM 35 N LYS A 3 -7.443 6.397 7.221 1.00 0.00 N ATOM 36 CA LYS A 3 -6.034 6.018 7.274 1.00 0.00 C ATOM 37 C LYS A 3 -5.809 4.637 6.681 1.00 0.00 C ATOM 38 O LYS A 3 -4.746 4.046 6.867 1.00 0.00 O ATOM 39 CB LYS A 3 -5.522 6.063 8.715 1.00 0.00 C ATOM 40 CG LYS A 3 -4.102 6.593 8.839 1.00 0.00 C ATOM 41 CD LYS A 3 -4.089 8.072 9.192 1.00 0.00 C ATOM 42 CE LYS A 3 -4.219 8.287 10.692 1.00 0.00 C ATOM 43 NZ LYS A 3 -3.874 9.681 11.085 1.00 0.00 N ATOM 0 H LYS A 3 -8.093 5.625 7.369 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.474 6.737 6.676 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.188 6.689 9.309 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.565 5.060 9.139 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.568 6.030 9.605 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.571 6.437 7.900 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.163 8.524 8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.907 8.577 8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.239 8.064 11.004 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.566 7.590 11.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.975 9.787 12.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.892 9.886 10.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.514 10.346 10.604 1.00 0.00 H new ATOM 57 N VAL A 4 -6.783 4.140 5.917 1.00 0.00 N ATOM 58 CA VAL A 4 -6.623 2.850 5.258 1.00 0.00 C ATOM 59 C VAL A 4 -5.370 2.902 4.393 1.00 0.00 C ATOM 60 O VAL A 4 -4.789 1.879 4.030 1.00 0.00 O ATOM 61 CB VAL A 4 -7.843 2.490 4.387 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.071 3.549 3.318 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.667 1.116 3.758 1.00 0.00 C ATOM 0 H VAL A 4 -7.675 4.604 5.743 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.535 2.079 6.023 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.724 2.460 5.028 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.936 3.276 2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.250 4.513 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.190 3.617 2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.539 0.881 3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.774 1.114 3.132 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.561 0.367 4.543 1.00 0.00 H new ATOM 73 N PHE A 5 -4.955 4.135 4.106 1.00 0.00 N ATOM 74 CA PHE A 5 -3.765 4.422 3.328 1.00 0.00 C ATOM 75 C PHE A 5 -2.616 3.512 3.727 1.00 0.00 C ATOM 76 O PHE A 5 -1.767 3.162 2.909 1.00 0.00 O ATOM 77 CB PHE A 5 -3.375 5.880 3.556 1.00 0.00 C ATOM 78 CG PHE A 5 -2.411 6.419 2.538 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.765 6.493 1.201 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.152 6.853 2.919 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.881 6.989 0.262 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.263 7.350 1.985 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.628 7.418 0.654 1.00 0.00 C ATOM 0 H PHE A 5 -5.449 4.972 4.416 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.978 4.246 2.274 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.277 6.492 3.548 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.933 5.977 4.548 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.743 6.159 0.889 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.862 6.802 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.170 7.041 -0.777 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.716 7.685 2.295 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.065 7.806 -0.078 1.00 0.00 H new ATOM 93 N LYS A 6 -2.606 3.133 4.991 1.00 0.00 N ATOM 94 CA LYS A 6 -1.572 2.256 5.521 1.00 0.00 C ATOM 95 C LYS A 6 -1.610 0.915 4.805 1.00 0.00 C ATOM 96 O LYS A 6 -0.591 0.440 4.303 1.00 0.00 O ATOM 97 CB LYS A 6 -1.753 2.062 7.029 1.00 0.00 C ATOM 98 CG LYS A 6 -0.606 2.623 7.855 1.00 0.00 C ATOM 99 CD LYS A 6 -1.103 3.582 8.925 1.00 0.00 C ATOM 100 CE LYS A 6 -0.256 3.498 10.185 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.053 3.783 11.410 1.00 0.00 N ATOM 0 H LYS A 6 -3.306 3.419 5.676 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.600 2.719 5.350 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.682 2.540 7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.856 0.998 7.241 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.061 1.804 8.324 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.096 3.140 7.200 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.083 4.601 8.539 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.141 3.353 9.167 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.184 2.504 10.261 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.569 4.207 10.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.439 3.716 12.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.452 4.742 11.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.825 3.091 11.490 1.00 0.00 H new ATOM 115 N ARG A 7 -2.795 0.317 4.740 1.00 0.00 N ATOM 116 CA ARG A 7 -2.953 -0.956 4.056 1.00 0.00 C ATOM 117 C ARG A 7 -2.636 -0.779 2.581 1.00 0.00 C ATOM 118 O ARG A 7 -2.025 -1.645 1.954 1.00 0.00 O ATOM 119 CB ARG A 7 -4.373 -1.493 4.229 1.00 0.00 C ATOM 120 CG ARG A 7 -4.657 -2.029 5.624 1.00 0.00 C ATOM 121 CD ARG A 7 -5.177 -3.457 5.581 1.00 0.00 C ATOM 122 NE ARG A 7 -4.757 -4.227 6.750 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.344 -5.355 7.144 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.374 -5.848 6.468 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.899 -5.992 8.219 1.00 0.00 N ATOM 0 H ARG A 7 -3.651 0.691 5.149 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.263 -1.678 4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.083 -0.697 4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.543 -2.287 3.502 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.746 -1.991 6.221 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.389 -1.390 6.118 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.266 -3.445 5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.818 -3.947 4.676 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.968 -3.880 7.296 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.721 -5.362 5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.819 -6.713 6.776 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.108 -5.617 8.743 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.348 -6.856 8.522 1.00 0.00 H new ATOM 139 N LEU A 8 -3.035 0.367 2.040 1.00 0.00 N ATOM 140 CA LEU A 8 -2.772 0.681 0.646 1.00 0.00 C ATOM 141 C LEU A 8 -1.274 0.831 0.436 1.00 0.00 C ATOM 142 O LEU A 8 -0.719 0.328 -0.541 1.00 0.00 O ATOM 143 CB LEU A 8 -3.493 1.966 0.236 1.00 0.00 C ATOM 144 CG LEU A 8 -4.990 1.811 -0.038 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.747 3.050 0.414 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.234 1.544 -1.516 1.00 0.00 C ATOM 0 H LEU A 8 -3.542 1.092 2.548 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.147 -0.132 0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.358 2.707 1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.015 2.363 -0.660 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.359 0.958 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.810 2.921 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.597 3.198 1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.377 3.920 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.304 1.436 -1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.850 2.377 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.723 0.627 -1.809 1.00 0.00 H new ATOM 158 N GLU A 9 -0.620 1.513 1.374 1.00 0.00 N ATOM 159 CA GLU A 9 0.819 1.708 1.299 1.00 0.00 C ATOM 160 C GLU A 9 1.536 0.364 1.350 1.00 0.00 C ATOM 161 O GLU A 9 2.637 0.217 0.819 1.00 0.00 O ATOM 162 CB GLU A 9 1.298 2.605 2.443 1.00 0.00 C ATOM 163 CG GLU A 9 1.342 4.080 2.081 1.00 0.00 C ATOM 164 CD GLU A 9 2.740 4.555 1.738 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.711 3.973 2.267 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.865 5.508 0.941 1.00 0.00 O ATOM 0 H GLU A 9 -1.064 1.936 2.189 1.00 0.00 H new ATOM 0 HA GLU A 9 1.053 2.196 0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.639 2.469 3.300 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.293 2.285 2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.682 4.262 1.233 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.958 4.667 2.915 1.00 0.00 H new ATOM 173 N LYS A 10 0.900 -0.621 1.983 1.00 0.00 N ATOM 174 CA LYS A 10 1.478 -1.953 2.087 1.00 0.00 C ATOM 175 C LYS A 10 1.477 -2.637 0.725 1.00 0.00 C ATOM 176 O LYS A 10 2.432 -3.323 0.361 1.00 0.00 O ATOM 177 CB LYS A 10 0.699 -2.796 3.098 1.00 0.00 C ATOM 178 CG LYS A 10 1.576 -3.732 3.913 1.00 0.00 C ATOM 179 CD LYS A 10 0.770 -4.478 4.964 1.00 0.00 C ATOM 180 CE LYS A 10 1.542 -4.612 6.267 1.00 0.00 C ATOM 181 NZ LYS A 10 0.782 -5.390 7.285 1.00 0.00 N ATOM 0 H LYS A 10 -0.012 -0.519 2.429 1.00 0.00 H new ATOM 0 HA LYS A 10 2.507 -1.857 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.163 -2.132 3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.051 -3.383 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.061 -4.448 3.249 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.367 -3.160 4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.167 -3.951 5.147 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.511 -5.468 4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.497 -5.101 6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.765 -3.620 6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.342 -5.459 8.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.118 -4.910 7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.591 -6.345 6.920 1.00 0.00 H new ATOM 195 N SER A 11 0.398 -2.439 -0.027 1.00 0.00 N ATOM 196 CA SER A 11 0.270 -3.029 -1.353 1.00 0.00 C ATOM 197 C SER A 11 1.232 -2.368 -2.335 1.00 0.00 C ATOM 198 O SER A 11 1.788 -3.027 -3.213 1.00 0.00 O ATOM 199 CB SER A 11 -1.168 -2.893 -1.859 1.00 0.00 C ATOM 200 OG SER A 11 -1.563 -4.042 -2.588 1.00 0.00 O ATOM 0 H SER A 11 -0.401 -1.874 0.261 1.00 0.00 H new ATOM 0 HA SER A 11 0.522 -4.087 -1.280 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.841 -2.745 -1.015 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.252 -2.010 -2.492 1.00 0.00 H new ATOM 0 HG SER A 11 -2.486 -3.931 -2.899 1.00 0.00 H new ATOM 206 N PHE A 12 1.424 -1.061 -2.180 1.00 0.00 N ATOM 207 CA PHE A 12 2.321 -0.312 -3.054 1.00 0.00 C ATOM 208 C PHE A 12 3.739 -0.869 -2.984 1.00 0.00 C ATOM 209 O PHE A 12 4.411 -1.012 -4.006 1.00 0.00 O ATOM 210 CB PHE A 12 2.322 1.169 -2.671 1.00 0.00 C ATOM 211 CG PHE A 12 2.728 2.078 -3.796 1.00 0.00 C ATOM 212 CD1 PHE A 12 4.045 2.126 -4.224 1.00 0.00 C ATOM 213 CD2 PHE A 12 1.793 2.884 -4.424 1.00 0.00 C ATOM 214 CE1 PHE A 12 4.422 2.960 -5.258 1.00 0.00 C ATOM 215 CE2 PHE A 12 2.164 3.721 -5.459 1.00 0.00 C ATOM 216 CZ PHE A 12 3.480 3.759 -5.877 1.00 0.00 C ATOM 0 H PHE A 12 0.971 -0.500 -1.459 1.00 0.00 H new ATOM 0 HA PHE A 12 1.960 -0.414 -4.077 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.325 1.449 -2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.000 1.318 -1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.785 1.504 -3.743 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.763 2.858 -4.101 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.452 2.988 -5.582 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.426 4.345 -5.941 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.772 4.412 -6.686 1.00 0.00 H new ATOM 226 N SER A 13 4.187 -1.184 -1.773 1.00 0.00 N ATOM 227 CA SER A 13 5.525 -1.727 -1.572 1.00 0.00 C ATOM 228 C SER A 13 5.696 -3.040 -2.330 1.00 0.00 C ATOM 229 O SER A 13 6.793 -3.370 -2.780 1.00 0.00 O ATOM 230 CB SER A 13 5.790 -1.946 -0.082 1.00 0.00 C ATOM 231 OG SER A 13 7.172 -2.134 0.169 1.00 0.00 O ATOM 0 H SER A 13 3.644 -1.073 -0.917 1.00 0.00 H new ATOM 0 HA SER A 13 6.246 -1.007 -1.959 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.428 -1.088 0.485 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.233 -2.816 0.265 1.00 0.00 H new ATOM 0 HG SER A 13 7.315 -2.270 1.129 1.00 0.00 H new ATOM 237 N LYS A 14 4.602 -3.782 -2.470 1.00 0.00 N ATOM 238 CA LYS A 14 4.629 -5.058 -3.175 1.00 0.00 C ATOM 239 C LYS A 14 4.795 -4.843 -4.677 1.00 0.00 C ATOM 240 O LYS A 14 5.394 -5.666 -5.369 1.00 0.00 O ATOM 241 CB LYS A 14 3.346 -5.844 -2.896 1.00 0.00 C ATOM 242 CG LYS A 14 3.594 -7.293 -2.510 1.00 0.00 C ATOM 243 CD LYS A 14 3.459 -8.220 -3.707 1.00 0.00 C ATOM 244 CE LYS A 14 3.624 -9.677 -3.305 1.00 0.00 C ATOM 245 NZ LYS A 14 2.312 -10.368 -3.170 1.00 0.00 N ATOM 0 H LYS A 14 3.686 -3.521 -2.105 1.00 0.00 H new ATOM 0 HA LYS A 14 5.482 -5.631 -2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.795 -5.352 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.712 -5.816 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.592 -7.391 -2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.886 -7.591 -1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.483 -8.078 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.208 -7.961 -4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.231 -10.192 -4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.163 -9.734 -2.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.468 -11.359 -2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.742 -9.892 -2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.808 -10.337 -4.079 1.00 0.00 H new ATOM 259 N ILE A 15 4.262 -3.731 -5.173 1.00 0.00 N ATOM 260 CA ILE A 15 4.351 -3.407 -6.591 1.00 0.00 C ATOM 261 C ILE A 15 5.692 -2.760 -6.925 1.00 0.00 C ATOM 262 O ILE A 15 6.180 -2.868 -8.050 1.00 0.00 O ATOM 263 CB ILE A 15 3.216 -2.460 -7.025 1.00 0.00 C ATOM 264 CG1 ILE A 15 1.867 -2.985 -6.530 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.206 -2.302 -8.538 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.700 -2.092 -6.892 1.00 0.00 C ATOM 0 H ILE A 15 3.764 -3.039 -4.613 1.00 0.00 H new ATOM 0 HA ILE A 15 4.258 -4.347 -7.135 1.00 0.00 H new ATOM 0 HB ILE A 15 3.390 -1.481 -6.579 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.697 -3.978 -6.947 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.906 -3.097 -5.446 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.398 -1.630 -8.828 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.159 -1.887 -8.867 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.054 -3.275 -9.004 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.223 -2.527 -6.509 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.846 -1.106 -6.452 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.635 -2.000 -7.976 1.00 0.00 H new ATOM 278 N GLN A 16 6.282 -2.087 -5.942 1.00 0.00 N ATOM 279 CA GLN A 16 7.567 -1.423 -6.134 1.00 0.00 C ATOM 280 C GLN A 16 8.636 -2.418 -6.574 1.00 0.00 C ATOM 281 O GLN A 16 9.469 -2.112 -7.428 1.00 0.00 O ATOM 282 CB GLN A 16 8.003 -0.728 -4.843 1.00 0.00 C ATOM 283 CG GLN A 16 7.226 0.545 -4.544 1.00 0.00 C ATOM 284 CD GLN A 16 8.103 1.782 -4.554 1.00 0.00 C ATOM 285 OE1 GLN A 16 7.759 2.796 -5.161 1.00 0.00 O ATOM 286 NE2 GLN A 16 9.245 1.702 -3.881 1.00 0.00 N ATOM 0 H GLN A 16 5.891 -1.987 -5.005 1.00 0.00 H new ATOM 0 HA GLN A 16 7.447 -0.677 -6.919 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.884 -1.420 -4.010 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.064 -0.489 -4.910 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.431 0.662 -5.281 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.746 0.453 -3.570 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.490 0.841 -3.392 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.878 2.502 -3.853 1.00 0.00 H new ATOM 295 N ASN A 17 8.605 -3.610 -5.987 1.00 0.00 N ATOM 296 CA ASN A 17 9.572 -4.650 -6.321 1.00 0.00 C ATOM 297 C ASN A 17 9.380 -5.130 -7.755 1.00 0.00 C ATOM 298 O ASN A 17 10.349 -5.410 -8.462 1.00 0.00 O ATOM 299 CB ASN A 17 9.439 -5.828 -5.354 1.00 0.00 C ATOM 300 CG ASN A 17 10.564 -6.832 -5.507 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.738 -6.496 -5.349 1.00 0.00 O ATOM 302 ND2 ASN A 17 10.211 -8.074 -5.818 1.00 0.00 N ATOM 0 H ASN A 17 7.922 -3.880 -5.279 1.00 0.00 H new ATOM 0 HA ASN A 17 10.572 -4.225 -6.230 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.426 -5.454 -4.330 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.485 -6.327 -5.523 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.925 -8.793 -5.935 1.00 0.00 H new ATOM 0 HD22 ASN A 17 9.226 -8.309 -5.940 1.00 0.00 H new ATOM 309 N ASP A 18 8.124 -5.224 -8.179 1.00 0.00 N ATOM 310 CA ASP A 18 7.805 -5.670 -9.530 1.00 0.00 C ATOM 311 C ASP A 18 8.176 -4.605 -10.556 1.00 0.00 C ATOM 312 O ASP A 18 7.619 -3.507 -10.555 1.00 0.00 O ATOM 313 CB ASP A 18 6.317 -6.006 -9.641 1.00 0.00 C ATOM 314 CG ASP A 18 6.030 -7.466 -9.350 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.905 -8.311 -9.633 1.00 0.00 O ATOM 316 OD2 ASP A 18 4.930 -7.765 -8.840 1.00 0.00 O ATOM 0 H ASP A 18 7.311 -4.997 -7.607 1.00 0.00 H new ATOM 0 HA ASP A 18 8.389 -6.567 -9.737 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.754 -5.383 -8.946 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.966 -5.763 -10.644 1.00 0.00 H new ATOM 321 N LYS A 19 9.119 -4.936 -11.432 1.00 0.00 N ATOM 322 CA LYS A 19 9.564 -4.007 -12.464 1.00 0.00 C ATOM 323 C LYS A 19 8.443 -3.721 -13.459 1.00 0.00 C ATOM 324 O LYS A 19 8.317 -2.606 -13.965 1.00 0.00 O ATOM 325 CB LYS A 19 10.782 -4.572 -13.197 1.00 0.00 C ATOM 326 CG LYS A 19 11.831 -3.524 -13.532 1.00 0.00 C ATOM 327 CD LYS A 19 12.915 -3.462 -12.468 1.00 0.00 C ATOM 328 CE LYS A 19 12.407 -2.813 -11.191 1.00 0.00 C ATOM 329 NZ LYS A 19 13.453 -1.980 -10.537 1.00 0.00 N ATOM 0 H LYS A 19 9.590 -5.841 -11.448 1.00 0.00 H new ATOM 0 HA LYS A 19 9.842 -3.071 -11.980 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.239 -5.347 -12.582 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.451 -5.050 -14.119 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.281 -3.753 -14.498 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.355 -2.548 -13.626 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.269 -4.469 -12.249 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.768 -2.900 -12.849 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.540 -2.193 -11.419 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.073 -3.586 -10.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.067 -1.555 -9.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.271 -2.576 -10.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.753 -1.226 -11.188 1.00 0.00 H new HETATM 343 N NH2 A 20 7.630 -4.733 -13.737 1.00 0.00 N TER 346 NH2 A 20