USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 162 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.129) USER MOD Single : A 13 SER OG : rot 72:sc= 0.0248 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.316 10.119 3.555 1.00 0.00 N ATOM 58 CA VAL A 4 0.878 9.217 2.563 1.00 0.00 C ATOM 59 C VAL A 4 0.349 7.818 2.852 1.00 0.00 C ATOM 60 O VAL A 4 0.433 6.909 2.026 1.00 0.00 O ATOM 61 CB VAL A 4 2.420 9.209 2.597 1.00 0.00 C ATOM 62 CG1 VAL A 4 2.925 8.805 3.974 1.00 0.00 C ATOM 63 CG2 VAL A 4 2.973 8.282 1.525 1.00 0.00 C ATOM 0 HA VAL A 4 0.582 9.554 1.569 1.00 0.00 H new ATOM 0 HB VAL A 4 2.773 10.219 2.390 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.015 8.806 3.976 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.560 9.513 4.718 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.562 7.806 4.216 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.062 8.289 1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.610 7.269 1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.643 8.623 0.544 1.00 0.00 H new ATOM 73 N PHE A 5 -0.220 7.686 4.053 1.00 0.00 N ATOM 74 CA PHE A 5 -0.813 6.454 4.537 1.00 0.00 C ATOM 75 C PHE A 5 -1.598 5.740 3.449 1.00 0.00 C ATOM 76 O PHE A 5 -1.685 4.513 3.423 1.00 0.00 O ATOM 77 CB PHE A 5 -1.723 6.794 5.720 1.00 0.00 C ATOM 78 CG PHE A 5 -2.308 5.592 6.405 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.490 5.028 5.952 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.677 5.028 7.502 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.031 3.923 6.581 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.214 3.923 8.135 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.393 3.370 7.674 1.00 0.00 C ATOM 0 H PHE A 5 -0.278 8.453 4.723 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.020 5.775 4.850 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.155 7.374 6.448 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.535 7.431 5.369 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.994 5.457 5.098 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.755 5.457 7.867 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.952 3.492 6.218 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.712 3.492 8.989 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.815 2.507 8.167 1.00 0.00 H new ATOM 93 N LYS A 6 -2.153 6.525 2.552 1.00 0.00 N ATOM 94 CA LYS A 6 -2.927 5.992 1.440 1.00 0.00 C ATOM 95 C LYS A 6 -2.029 5.180 0.519 1.00 0.00 C ATOM 96 O LYS A 6 -2.343 4.041 0.175 1.00 0.00 O ATOM 97 CB LYS A 6 -3.597 7.125 0.660 1.00 0.00 C ATOM 98 CG LYS A 6 -4.619 6.642 -0.357 1.00 0.00 C ATOM 99 CD LYS A 6 -4.015 6.540 -1.748 1.00 0.00 C ATOM 100 CE LYS A 6 -4.942 5.808 -2.705 1.00 0.00 C ATOM 101 NZ LYS A 6 -6.175 6.590 -2.991 1.00 0.00 N ATOM 0 H LYS A 6 -2.085 7.543 2.567 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.705 5.341 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.087 7.799 1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.830 7.704 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.003 5.668 -0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.466 7.327 -0.376 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.810 7.540 -2.131 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.060 6.018 -1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.415 5.607 -3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.215 4.843 -2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.780 6.056 -3.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.691 6.760 -2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.916 7.501 -3.422 1.00 0.00 H new ATOM 115 N ARG A 7 -0.898 5.765 0.139 1.00 0.00 N ATOM 116 CA ARG A 7 0.052 5.079 -0.723 1.00 0.00 C ATOM 117 C ARG A 7 0.574 3.831 -0.027 1.00 0.00 C ATOM 118 O ARG A 7 0.845 2.815 -0.666 1.00 0.00 O ATOM 119 CB ARG A 7 1.218 5.999 -1.084 1.00 0.00 C ATOM 120 CG ARG A 7 0.895 6.985 -2.195 1.00 0.00 C ATOM 121 CD ARG A 7 2.135 7.346 -2.997 1.00 0.00 C ATOM 122 NE ARG A 7 2.741 8.594 -2.538 1.00 0.00 N ATOM 123 CZ ARG A 7 3.640 9.283 -3.237 1.00 0.00 C ATOM 124 NH1 ARG A 7 4.040 8.850 -4.427 1.00 0.00 N ATOM 125 NH2 ARG A 7 4.140 10.408 -2.746 1.00 0.00 N ATOM 0 H ARG A 7 -0.620 6.707 0.413 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.459 4.793 -1.642 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.521 6.553 -0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.070 5.390 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.144 6.555 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.462 7.889 -1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.864 6.539 -2.920 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.871 7.437 -4.051 1.00 0.00 H new ATOM 0 HE ARG A 7 2.458 8.959 -1.628 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.658 7.985 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.729 9.382 -4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.836 10.745 -1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.829 10.936 -3.281 1.00 0.00 H new ATOM 139 N LEU A 8 0.699 3.913 1.296 1.00 0.00 N ATOM 140 CA LEU A 8 1.172 2.788 2.086 1.00 0.00 C ATOM 141 C LEU A 8 0.166 1.649 2.028 1.00 0.00 C ATOM 142 O LEU A 8 0.539 0.476 2.006 1.00 0.00 O ATOM 143 CB LEU A 8 1.404 3.214 3.537 1.00 0.00 C ATOM 144 CG LEU A 8 2.825 3.681 3.854 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.952 5.182 3.649 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.208 3.299 5.276 1.00 0.00 C ATOM 0 H LEU A 8 0.479 4.748 1.839 1.00 0.00 H new ATOM 0 HA LEU A 8 2.119 2.444 1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.711 4.020 3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.159 2.376 4.190 1.00 0.00 H new ATOM 0 HG LEU A 8 3.512 3.183 3.169 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.970 5.496 3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.722 5.428 2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.255 5.699 4.308 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.222 3.639 5.484 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.517 3.768 5.977 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.159 2.216 5.388 1.00 0.00 H new ATOM 158 N GLU A 9 -1.115 2.004 1.988 1.00 0.00 N ATOM 159 CA GLU A 9 -2.174 1.008 1.915 1.00 0.00 C ATOM 160 C GLU A 9 -2.139 0.305 0.565 1.00 0.00 C ATOM 161 O GLU A 9 -2.468 -0.877 0.460 1.00 0.00 O ATOM 162 CB GLU A 9 -3.540 1.660 2.137 1.00 0.00 C ATOM 163 CG GLU A 9 -3.915 1.802 3.602 1.00 0.00 C ATOM 164 CD GLU A 9 -4.200 0.467 4.263 1.00 0.00 C ATOM 165 OE1 GLU A 9 -5.310 -0.069 4.063 1.00 0.00 O ATOM 166 OE2 GLU A 9 -3.314 -0.041 4.981 1.00 0.00 O ATOM 0 H GLU A 9 -1.442 2.970 2.005 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.012 0.270 2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.542 2.646 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.303 1.068 1.631 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.105 2.301 4.134 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.794 2.441 3.688 1.00 0.00 H new ATOM 173 N LYS A 10 -1.724 1.037 -0.465 1.00 0.00 N ATOM 174 CA LYS A 10 -1.630 0.476 -1.804 1.00 0.00 C ATOM 175 C LYS A 10 -0.488 -0.527 -1.869 1.00 0.00 C ATOM 176 O LYS A 10 -0.600 -1.573 -2.508 1.00 0.00 O ATOM 177 CB LYS A 10 -1.417 1.584 -2.837 1.00 0.00 C ATOM 178 CG LYS A 10 -2.641 2.460 -3.051 1.00 0.00 C ATOM 179 CD LYS A 10 -2.647 3.078 -4.439 1.00 0.00 C ATOM 180 CE LYS A 10 -1.945 4.426 -4.452 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.469 4.282 -4.590 1.00 0.00 N ATOM 0 H LYS A 10 -1.449 2.017 -0.396 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.565 -0.035 -2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.583 2.210 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.133 1.133 -3.788 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.544 1.866 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.661 3.250 -2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.156 2.404 -5.141 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.675 3.199 -4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.330 5.028 -5.275 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.173 4.963 -3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.053 5.200 -4.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.066 3.961 -3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.256 3.585 -5.332 1.00 0.00 H new ATOM 195 N LEU A 11 0.609 -0.206 -1.189 1.00 0.00 N ATOM 196 CA LEU A 11 1.766 -1.087 -1.158 1.00 0.00 C ATOM 197 C LEU A 11 1.426 -2.374 -0.419 1.00 0.00 C ATOM 198 O LEU A 11 1.932 -3.445 -0.752 1.00 0.00 O ATOM 199 CB LEU A 11 2.952 -0.391 -0.486 1.00 0.00 C ATOM 200 CG LEU A 11 4.217 -1.241 -0.362 1.00 0.00 C ATOM 201 CD1 LEU A 11 5.459 -0.385 -0.557 1.00 0.00 C ATOM 202 CD2 LEU A 11 4.256 -1.942 0.988 1.00 0.00 C ATOM 0 H LEU A 11 0.718 0.656 -0.654 1.00 0.00 H new ATOM 0 HA LEU A 11 2.043 -1.331 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.192 0.510 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.649 -0.071 0.511 1.00 0.00 H new ATOM 0 HG LEU A 11 4.200 -2.000 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.349 -1.008 -0.465 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.436 0.070 -1.547 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.484 0.398 0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.163 -2.543 1.060 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.249 -1.198 1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.384 -2.588 1.088 1.00 0.00 H new ATOM 214 N PHE A 12 0.553 -2.263 0.579 1.00 0.00 N ATOM 215 CA PHE A 12 0.136 -3.423 1.351 1.00 0.00 C ATOM 216 C PHE A 12 -0.701 -4.355 0.485 1.00 0.00 C ATOM 217 O PHE A 12 -0.636 -5.576 0.625 1.00 0.00 O ATOM 218 CB PHE A 12 -0.658 -2.989 2.586 1.00 0.00 C ATOM 219 CG PHE A 12 -0.126 -3.557 3.871 1.00 0.00 C ATOM 220 CD1 PHE A 12 0.959 -2.973 4.504 1.00 0.00 C ATOM 221 CD2 PHE A 12 -0.712 -4.674 4.446 1.00 0.00 C ATOM 222 CE1 PHE A 12 1.451 -3.493 5.687 1.00 0.00 C ATOM 223 CE2 PHE A 12 -0.224 -5.198 5.628 1.00 0.00 C ATOM 224 CZ PHE A 12 0.859 -4.606 6.249 1.00 0.00 C ATOM 0 H PHE A 12 0.124 -1.384 0.869 1.00 0.00 H new ATOM 0 HA PHE A 12 1.026 -3.957 1.684 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.651 -1.901 2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.697 -3.295 2.466 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.426 -2.102 4.069 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.559 -5.140 3.965 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.298 -3.029 6.171 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.689 -6.069 6.066 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.242 -5.014 7.173 1.00 0.00 H new ATOM 234 N SER A 13 -1.477 -3.769 -0.423 1.00 0.00 N ATOM 235 CA SER A 13 -2.312 -4.550 -1.323 1.00 0.00 C ATOM 236 C SER A 13 -1.440 -5.364 -2.269 1.00 0.00 C ATOM 237 O SER A 13 -1.802 -6.470 -2.668 1.00 0.00 O ATOM 238 CB SER A 13 -3.244 -3.635 -2.120 1.00 0.00 C ATOM 239 OG SER A 13 -4.219 -3.043 -1.279 1.00 0.00 O ATOM 0 H SER A 13 -1.543 -2.759 -0.553 1.00 0.00 H new ATOM 0 HA SER A 13 -2.922 -5.231 -0.729 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.661 -2.856 -2.611 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.736 -4.208 -2.906 1.00 0.00 H new ATOM 0 HG SER A 13 -3.793 -2.371 -0.707 1.00 0.00 H new ATOM 245 N LYS A 14 -0.280 -4.812 -2.615 1.00 0.00 N ATOM 246 CA LYS A 14 0.651 -5.494 -3.502 1.00 0.00 C ATOM 247 C LYS A 14 1.185 -6.755 -2.836 1.00 0.00 C ATOM 248 O LYS A 14 1.464 -7.752 -3.503 1.00 0.00 O ATOM 249 CB LYS A 14 1.808 -4.567 -3.880 1.00 0.00 C ATOM 250 CG LYS A 14 1.494 -3.647 -5.048 1.00 0.00 C ATOM 251 CD LYS A 14 2.763 -3.110 -5.692 1.00 0.00 C ATOM 252 CE LYS A 14 2.647 -3.071 -7.208 1.00 0.00 C ATOM 253 NZ LYS A 14 3.526 -4.082 -7.858 1.00 0.00 N ATOM 0 H LYS A 14 0.035 -3.896 -2.294 1.00 0.00 H new ATOM 0 HA LYS A 14 0.120 -5.774 -4.411 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.076 -3.962 -3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.680 -5.171 -4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.908 -4.188 -5.791 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.880 -2.815 -4.702 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.967 -2.107 -5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.609 -3.735 -5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.612 -3.250 -7.498 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.911 -2.076 -7.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.418 -4.023 -8.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.517 -3.896 -7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.258 -5.034 -7.535 1.00 0.00 H new ATOM 267 N ILE A 15 1.313 -6.709 -1.513 1.00 0.00 N ATOM 268 CA ILE A 15 1.801 -7.854 -0.758 1.00 0.00 C ATOM 269 C ILE A 15 0.811 -9.007 -0.843 1.00 0.00 C ATOM 270 O ILE A 15 1.201 -10.175 -0.853 1.00 0.00 O ATOM 271 CB ILE A 15 2.039 -7.498 0.723 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.917 -6.250 0.838 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.678 -8.670 1.455 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.165 -5.815 2.265 1.00 0.00 C ATOM 0 H ILE A 15 1.086 -5.893 -0.945 1.00 0.00 H new ATOM 0 HA ILE A 15 2.752 -8.151 -1.200 1.00 0.00 H new ATOM 0 HB ILE A 15 1.076 -7.285 1.187 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.874 -6.443 0.354 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.445 -5.432 0.294 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.839 -8.402 2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.019 -9.536 1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.634 -8.912 0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.794 -4.925 2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.214 -5.589 2.747 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.666 -6.617 2.808 1.00 0.00 H new ATOM 286 N TRP A 16 -0.474 -8.671 -0.916 1.00 0.00 N ATOM 287 CA TRP A 16 -1.519 -9.681 -1.013 1.00 0.00 C ATOM 288 C TRP A 16 -1.421 -10.417 -2.343 1.00 0.00 C ATOM 289 O TRP A 16 -1.726 -11.607 -2.431 1.00 0.00 O ATOM 290 CB TRP A 16 -2.900 -9.037 -0.870 1.00 0.00 C ATOM 291 CG TRP A 16 -3.908 -9.932 -0.217 1.00 0.00 C ATOM 292 CD1 TRP A 16 -4.106 -10.102 1.123 1.00 0.00 C ATOM 293 CD2 TRP A 16 -4.855 -10.781 -0.875 1.00 0.00 C ATOM 294 NE1 TRP A 16 -5.119 -11.005 1.338 1.00 0.00 N ATOM 295 CE2 TRP A 16 -5.595 -11.436 0.127 1.00 0.00 C ATOM 296 CE3 TRP A 16 -5.150 -11.050 -2.215 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -6.610 -12.342 -0.168 1.00 0.00 C ATOM 298 CZ3 TRP A 16 -6.158 -11.950 -2.507 1.00 0.00 C ATOM 299 CH2 TRP A 16 -6.877 -12.586 -1.488 1.00 0.00 C ATOM 0 H TRP A 16 -0.814 -7.709 -0.910 1.00 0.00 H new ATOM 0 HA TRP A 16 -1.382 -10.398 -0.203 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.807 -8.121 -0.287 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.264 -8.751 -1.857 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.548 -9.600 1.900 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.461 -11.306 2.251 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -4.601 -10.564 -3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.166 -12.834 0.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.395 -12.166 -3.538 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -7.659 -13.284 -1.749 1.00 0.00 H new ATOM 310 N ASN A 17 -0.985 -9.702 -3.376 1.00 0.00 N ATOM 311 CA ASN A 17 -0.836 -10.288 -4.701 1.00 0.00 C ATOM 312 C ASN A 17 0.308 -11.296 -4.714 1.00 0.00 C ATOM 313 O ASN A 17 0.284 -12.268 -5.469 1.00 0.00 O ATOM 314 CB ASN A 17 -0.583 -9.195 -5.741 1.00 0.00 C ATOM 315 CG ASN A 17 -1.796 -8.312 -5.958 1.00 0.00 C ATOM 316 OD1 ASN A 17 -1.857 -7.188 -5.460 1.00 0.00 O ATOM 317 ND2 ASN A 17 -2.771 -8.819 -6.705 1.00 0.00 N ATOM 0 H ASN A 17 -0.729 -8.716 -3.319 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.761 -10.806 -4.953 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.258 -8.580 -5.421 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.299 -9.656 -6.687 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.612 -8.272 -6.885 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.678 -9.756 -7.098 1.00 0.00 H new ATOM 324 N TRP A 18 1.309 -11.059 -3.870 1.00 0.00 N ATOM 325 CA TRP A 18 2.461 -11.948 -3.781 1.00 0.00 C ATOM 326 C TRP A 18 2.106 -13.218 -3.015 1.00 0.00 C ATOM 327 O TRP A 18 2.569 -14.307 -3.352 1.00 0.00 O ATOM 328 CB TRP A 18 3.630 -11.236 -3.098 1.00 0.00 C ATOM 329 CG TRP A 18 4.463 -10.420 -4.039 1.00 0.00 C ATOM 330 CD1 TRP A 18 4.013 -9.531 -4.971 1.00 0.00 C ATOM 331 CD2 TRP A 18 5.892 -10.419 -4.139 1.00 0.00 C ATOM 332 NE1 TRP A 18 5.074 -8.976 -5.645 1.00 0.00 N ATOM 333 CE2 TRP A 18 6.238 -9.505 -5.152 1.00 0.00 C ATOM 334 CE3 TRP A 18 6.912 -11.101 -3.469 1.00 0.00 C ATOM 335 CZ2 TRP A 18 7.561 -9.257 -5.511 1.00 0.00 C ATOM 336 CZ3 TRP A 18 8.224 -10.854 -3.826 1.00 0.00 C ATOM 337 CH2 TRP A 18 8.539 -9.938 -4.839 1.00 0.00 C ATOM 0 H TRP A 18 1.344 -10.259 -3.239 1.00 0.00 H new ATOM 0 HA TRP A 18 2.756 -12.224 -4.793 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.242 -10.587 -2.313 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.264 -11.978 -2.613 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.974 -9.298 -5.153 1.00 0.00 H new ATOM 0 HE1 TRP A 18 5.006 -8.283 -6.391 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.679 -11.808 -2.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.806 -8.552 -6.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.020 -11.376 -3.316 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.574 -9.766 -5.094 1.00 0.00 H new ATOM 348 N LYS A 19 1.281 -13.070 -1.983 1.00 0.00 N ATOM 349 CA LYS A 19 0.864 -14.207 -1.170 1.00 0.00 C ATOM 350 C LYS A 19 -0.335 -14.913 -1.795 1.00 0.00 C ATOM 351 O LYS A 19 -0.242 -16.067 -2.214 1.00 0.00 O ATOM 352 CB LYS A 19 0.523 -13.748 0.250 1.00 0.00 C ATOM 353 CG LYS A 19 1.279 -14.505 1.331 1.00 0.00 C ATOM 354 CD LYS A 19 0.636 -14.319 2.695 1.00 0.00 C ATOM 355 CE LYS A 19 1.369 -13.274 3.520 1.00 0.00 C ATOM 356 NZ LYS A 19 1.213 -13.510 4.982 1.00 0.00 N ATOM 0 H LYS A 19 0.889 -12.175 -1.690 1.00 0.00 H new ATOM 0 HA LYS A 19 1.693 -14.914 -1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.742 -12.684 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.548 -13.868 0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.306 -15.566 1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.312 -14.159 1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.405 -14.020 2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.633 -15.269 3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.428 -13.285 3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.990 -12.283 3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.728 -12.776 5.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.205 -13.474 5.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.598 -14.445 5.226 1.00 0.00 H new