USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 LYS N :NH3+ -121:sc= -0.0088 (180deg=-0.474) USER MOD Single : A 1 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -155:sc= 0.783 (180deg=0.217) USER MOD Single : A 15 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.49) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= -0.429 (180deg=-2.67!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.676 -2.029 3.990 1.00 0.00 N ATOM 2 CA LYS A 1 16.657 -1.260 2.711 1.00 0.00 C ATOM 3 C LYS A 1 15.550 -0.202 2.743 1.00 0.00 C ATOM 4 O LYS A 1 15.174 0.287 3.790 1.00 0.00 O ATOM 5 CB LYS A 1 16.385 -2.300 1.620 1.00 0.00 C ATOM 6 CG LYS A 1 14.916 -2.731 1.663 1.00 0.00 C ATOM 7 CD LYS A 1 14.687 -3.862 0.658 1.00 0.00 C ATOM 8 CE LYS A 1 14.840 -3.319 -0.764 1.00 0.00 C ATOM 9 NZ LYS A 1 15.463 -4.430 -1.537 1.00 0.00 N ATOM 0 H1 LYS A 1 17.607 -1.928 4.442 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.940 -1.662 4.627 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.494 -3.034 3.794 1.00 0.00 H new ATOM 0 HA LYS A 1 17.593 -0.729 2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.622 -1.883 0.641 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.031 -3.166 1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.653 -3.063 2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.271 -1.885 1.428 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.402 -4.666 0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.692 -4.286 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.875 -3.038 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.466 -2.427 -0.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.600 -4.132 -2.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.384 -4.671 -1.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.841 -5.263 -1.510 1.00 0.00 H new ATOM 25 N TRP A 2 15.030 0.158 1.603 1.00 0.00 N ATOM 26 CA TRP A 2 13.952 1.187 1.566 1.00 0.00 C ATOM 27 C TRP A 2 12.581 0.527 1.736 1.00 0.00 C ATOM 28 O TRP A 2 12.439 -0.673 1.606 1.00 0.00 O ATOM 29 CB TRP A 2 14.070 1.827 0.183 1.00 0.00 C ATOM 30 CG TRP A 2 13.488 3.203 0.214 1.00 0.00 C ATOM 31 CD1 TRP A 2 12.367 3.586 -0.439 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.974 4.383 0.920 1.00 0.00 C ATOM 33 NE1 TRP A 2 12.134 4.924 -0.182 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.096 5.460 0.651 1.00 0.00 C ATOM 35 CE3 TRP A 2 15.079 4.622 1.758 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.306 6.728 1.194 1.00 0.00 C ATOM 37 CZ3 TRP A 2 15.293 5.898 2.306 1.00 0.00 C ATOM 38 CH2 TRP A 2 14.408 6.948 2.024 1.00 0.00 C ATOM 0 H TRP A 2 15.305 -0.216 0.694 1.00 0.00 H new ATOM 0 HA TRP A 2 14.051 1.919 2.367 1.00 0.00 H new ATOM 0 HB2 TRP A 2 15.116 1.871 -0.120 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.549 1.218 -0.556 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.754 2.950 -1.060 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.347 5.451 -0.561 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.767 3.820 1.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.621 7.534 0.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 16.144 6.071 2.948 1.00 0.00 H new ATOM 0 HH2 TRP A 2 14.578 7.927 2.448 1.00 0.00 H new ATOM 49 N LYS A 3 11.570 1.301 2.020 1.00 0.00 N ATOM 50 CA LYS A 3 10.210 0.717 2.193 1.00 0.00 C ATOM 51 C LYS A 3 9.527 0.580 0.830 1.00 0.00 C ATOM 52 O LYS A 3 8.382 0.947 0.654 1.00 0.00 O ATOM 53 CB LYS A 3 9.461 1.712 3.080 1.00 0.00 C ATOM 54 CG LYS A 3 10.181 1.828 4.425 1.00 0.00 C ATOM 55 CD LYS A 3 10.062 3.259 4.951 1.00 0.00 C ATOM 56 CE LYS A 3 10.691 4.229 3.947 1.00 0.00 C ATOM 57 NZ LYS A 3 11.470 5.197 4.773 1.00 0.00 N ATOM 0 H LYS A 3 11.627 2.312 2.140 1.00 0.00 H new ATOM 0 HA LYS A 3 10.234 -0.278 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.414 2.687 2.594 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.434 1.381 3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.748 1.130 5.141 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.231 1.558 4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.014 3.513 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.561 3.345 5.916 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.336 3.703 3.243 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.927 4.738 3.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.929 5.893 4.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.829 5.688 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.195 4.686 5.316 1.00 0.00 H new ATOM 71 N LEU A 4 10.230 0.056 -0.137 1.00 0.00 N ATOM 72 CA LEU A 4 9.638 -0.106 -1.494 1.00 0.00 C ATOM 73 C LEU A 4 8.301 -0.838 -1.414 1.00 0.00 C ATOM 74 O LEU A 4 7.296 -0.382 -1.922 1.00 0.00 O ATOM 75 CB LEU A 4 10.665 -0.929 -2.274 1.00 0.00 C ATOM 76 CG LEU A 4 10.015 -1.522 -3.525 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.199 -0.445 -4.242 1.00 0.00 C ATOM 78 CD2 LEU A 4 11.105 -2.040 -4.464 1.00 0.00 C ATOM 0 H LEU A 4 11.193 -0.268 -0.044 1.00 0.00 H new ATOM 0 HA LEU A 4 9.435 0.852 -1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.510 -0.300 -2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.058 -1.727 -1.645 1.00 0.00 H new ATOM 0 HG LEU A 4 9.357 -2.342 -3.237 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.737 -0.871 -5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.423 -0.072 -3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.855 0.376 -4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.645 -2.463 -5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.761 -1.217 -4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.687 -2.809 -3.956 1.00 0.00 H new ATOM 90 N PHE A 5 8.286 -1.968 -0.785 1.00 0.00 N ATOM 91 CA PHE A 5 7.015 -2.741 -0.673 1.00 0.00 C ATOM 92 C PHE A 5 5.916 -1.868 -0.082 1.00 0.00 C ATOM 93 O PHE A 5 4.746 -2.051 -0.352 1.00 0.00 O ATOM 94 CB PHE A 5 7.325 -3.915 0.253 1.00 0.00 C ATOM 95 CG PHE A 5 7.033 -5.203 -0.476 1.00 0.00 C ATOM 96 CD1 PHE A 5 7.936 -5.686 -1.430 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.854 -5.909 -0.207 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.661 -6.875 -2.116 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.579 -7.099 -0.891 1.00 0.00 C ATOM 100 CZ PHE A 5 6.483 -7.582 -1.846 1.00 0.00 C ATOM 0 H PHE A 5 9.097 -2.398 -0.340 1.00 0.00 H new ATOM 0 HA PHE A 5 6.662 -3.082 -1.646 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.370 -3.885 0.562 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.722 -3.850 1.159 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.845 -5.141 -1.637 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.157 -5.535 0.528 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.357 -7.247 -2.853 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.670 -7.644 -0.683 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.271 -8.500 -2.374 1.00 0.00 H new ATOM 110 N LYS A 6 6.286 -0.914 0.711 1.00 0.00 N ATOM 111 CA LYS A 6 5.264 -0.016 1.313 1.00 0.00 C ATOM 112 C LYS A 6 4.774 0.985 0.266 1.00 0.00 C ATOM 113 O LYS A 6 3.899 1.789 0.519 1.00 0.00 O ATOM 114 CB LYS A 6 5.980 0.702 2.456 1.00 0.00 C ATOM 115 CG LYS A 6 4.964 1.519 3.258 1.00 0.00 C ATOM 116 CD LYS A 6 4.982 1.063 4.717 1.00 0.00 C ATOM 117 CE LYS A 6 6.427 1.022 5.217 1.00 0.00 C ATOM 118 NZ LYS A 6 6.340 1.329 6.672 1.00 0.00 N ATOM 0 H LYS A 6 7.251 -0.713 0.972 1.00 0.00 H new ATOM 0 HA LYS A 6 4.390 -0.561 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.473 -0.023 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.757 1.355 2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.203 2.580 3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.966 1.392 2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.392 1.745 5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.526 0.077 4.807 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.876 0.044 5.046 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.046 1.752 4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.294 1.319 7.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.915 2.269 6.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.750 0.613 7.143 1.00 0.00 H new ATOM 132 N LYS A 7 5.330 0.935 -0.914 1.00 0.00 N ATOM 133 CA LYS A 7 4.896 1.876 -1.985 1.00 0.00 C ATOM 134 C LYS A 7 4.162 1.110 -3.088 1.00 0.00 C ATOM 135 O LYS A 7 3.629 1.690 -4.013 1.00 0.00 O ATOM 136 CB LYS A 7 6.190 2.488 -2.525 1.00 0.00 C ATOM 137 CG LYS A 7 6.239 3.974 -2.164 1.00 0.00 C ATOM 138 CD LYS A 7 7.309 4.670 -3.007 1.00 0.00 C ATOM 139 CE LYS A 7 6.908 4.619 -4.483 1.00 0.00 C ATOM 140 NZ LYS A 7 7.401 5.901 -5.060 1.00 0.00 N ATOM 0 H LYS A 7 6.067 0.283 -1.183 1.00 0.00 H new ATOM 0 HA LYS A 7 4.211 2.639 -1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.053 1.972 -2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.240 2.363 -3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.267 4.434 -2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.461 4.094 -1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.424 5.705 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.274 4.183 -2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.357 3.762 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.828 4.525 -4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.163 5.940 -6.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.952 6.699 -4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.433 5.960 -4.944 1.00 0.00 H new ATOM 154 N ILE A 8 4.133 -0.190 -2.996 1.00 0.00 N ATOM 155 CA ILE A 8 3.437 -0.999 -4.038 1.00 0.00 C ATOM 156 C ILE A 8 1.942 -1.102 -3.724 1.00 0.00 C ATOM 157 O ILE A 8 1.132 -1.337 -4.597 1.00 0.00 O ATOM 158 CB ILE A 8 4.093 -2.377 -3.968 1.00 0.00 C ATOM 159 CG1 ILE A 8 5.615 -2.220 -4.017 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.632 -3.224 -5.154 1.00 0.00 C ATOM 161 CD1 ILE A 8 6.045 -1.813 -5.428 1.00 0.00 C ATOM 0 H ILE A 8 4.562 -0.729 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 8 3.521 -0.553 -5.029 1.00 0.00 H new ATOM 0 HB ILE A 8 3.806 -2.868 -3.038 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.936 -1.467 -3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.096 -3.157 -3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.101 -4.207 -5.103 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.548 -3.337 -5.121 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.918 -2.733 -6.084 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.129 -1.702 -5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.738 -2.581 -6.138 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.575 -0.866 -5.693 1.00 0.00 H new ATOM 173 N GLY A 9 1.570 -0.932 -2.485 1.00 0.00 N ATOM 174 CA GLY A 9 0.128 -1.025 -2.125 1.00 0.00 C ATOM 175 C GLY A 9 -0.289 0.222 -1.348 1.00 0.00 C ATOM 176 O GLY A 9 -0.178 0.280 -0.140 1.00 0.00 O ATOM 0 H GLY A 9 2.201 -0.733 -1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.476 -1.123 -3.027 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.050 -1.917 -1.524 1.00 0.00 H new ATOM 180 N ILE A 10 -0.774 1.222 -2.032 1.00 0.00 N ATOM 181 CA ILE A 10 -1.204 2.463 -1.329 1.00 0.00 C ATOM 182 C ILE A 10 -2.339 3.132 -2.092 1.00 0.00 C ATOM 183 O ILE A 10 -3.331 3.546 -1.524 1.00 0.00 O ATOM 184 CB ILE A 10 0.035 3.357 -1.296 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.324 4.701 -0.656 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.538 3.590 -2.722 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.932 5.566 -0.543 1.00 0.00 C ATOM 0 H ILE A 10 -0.891 1.233 -3.045 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.577 2.261 -0.325 1.00 0.00 H new ATOM 0 HB ILE A 10 0.817 2.872 -0.712 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.077 5.212 -1.256 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.758 4.541 0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.422 4.228 -2.696 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.794 2.634 -3.178 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.242 4.075 -3.308 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.675 6.522 -0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.671 5.056 0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.347 5.737 -1.536 1.00 0.00 H new ATOM 199 N GLY A 11 -2.208 3.221 -3.375 1.00 0.00 N ATOM 200 CA GLY A 11 -3.287 3.840 -4.191 1.00 0.00 C ATOM 201 C GLY A 11 -4.437 2.856 -4.267 1.00 0.00 C ATOM 202 O GLY A 11 -5.592 3.200 -4.112 1.00 0.00 O ATOM 0 H GLY A 11 -1.399 2.892 -3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.616 4.777 -3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.921 4.077 -5.190 1.00 0.00 H new ATOM 206 N LYS A 12 -4.110 1.624 -4.480 1.00 0.00 N ATOM 207 CA LYS A 12 -5.153 0.569 -4.543 1.00 0.00 C ATOM 208 C LYS A 12 -5.545 0.180 -3.120 1.00 0.00 C ATOM 209 O LYS A 12 -6.536 -0.485 -2.893 1.00 0.00 O ATOM 210 CB LYS A 12 -4.497 -0.604 -5.272 1.00 0.00 C ATOM 211 CG LYS A 12 -5.553 -1.368 -6.074 1.00 0.00 C ATOM 212 CD LYS A 12 -5.308 -2.871 -5.937 1.00 0.00 C ATOM 213 CE LYS A 12 -6.400 -3.488 -5.059 1.00 0.00 C ATOM 214 NZ LYS A 12 -5.958 -3.255 -3.654 1.00 0.00 N ATOM 0 H LYS A 12 -3.154 1.294 -4.615 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.058 0.891 -5.058 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.714 -0.239 -5.937 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.020 -1.270 -4.553 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.551 -1.117 -5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.510 -1.076 -7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.308 -3.341 -6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.327 -3.052 -5.497 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.367 -3.022 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.514 -4.553 -5.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.383 -3.972 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.921 -3.321 -3.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.260 -2.308 -3.347 1.00 0.00 H new ATOM 228 N PHE A 13 -4.775 0.610 -2.156 1.00 0.00 N ATOM 229 CA PHE A 13 -5.104 0.287 -0.743 1.00 0.00 C ATOM 230 C PHE A 13 -6.470 0.860 -0.410 1.00 0.00 C ATOM 231 O PHE A 13 -7.195 0.343 0.417 1.00 0.00 O ATOM 232 CB PHE A 13 -4.015 0.969 0.090 1.00 0.00 C ATOM 233 CG PHE A 13 -3.126 -0.070 0.733 1.00 0.00 C ATOM 234 CD1 PHE A 13 -2.627 -1.133 -0.028 1.00 0.00 C ATOM 235 CD2 PHE A 13 -2.797 0.037 2.089 1.00 0.00 C ATOM 236 CE1 PHE A 13 -1.796 -2.090 0.570 1.00 0.00 C ATOM 237 CE2 PHE A 13 -1.968 -0.920 2.687 1.00 0.00 C ATOM 238 CZ PHE A 13 -1.467 -1.984 1.926 1.00 0.00 C ATOM 0 H PHE A 13 -3.933 1.171 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.138 -0.785 -0.550 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.420 1.626 -0.544 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.471 1.594 0.858 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.882 -1.216 -1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.183 0.858 2.675 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.409 -2.910 -0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.715 -0.838 3.734 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.827 -2.722 2.386 1.00 0.00 H new ATOM 248 N LEU A 14 -6.830 1.919 -1.063 1.00 0.00 N ATOM 249 CA LEU A 14 -8.161 2.524 -0.802 1.00 0.00 C ATOM 250 C LEU A 14 -9.225 1.706 -1.509 1.00 0.00 C ATOM 251 O LEU A 14 -10.369 1.663 -1.102 1.00 0.00 O ATOM 252 CB LEU A 14 -8.083 3.950 -1.349 1.00 0.00 C ATOM 253 CG LEU A 14 -8.213 4.957 -0.197 1.00 0.00 C ATOM 254 CD1 LEU A 14 -7.453 4.451 1.035 1.00 0.00 C ATOM 255 CD2 LEU A 14 -7.629 6.302 -0.634 1.00 0.00 C ATOM 0 H LEU A 14 -6.264 2.394 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.421 2.539 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.137 4.099 -1.869 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.876 4.113 -2.078 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.266 5.074 0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.552 5.173 1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.867 3.493 1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.399 4.327 0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.719 7.020 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.577 6.176 -0.891 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.174 6.670 -1.504 1.00 0.00 H new ATOM 267 N HIS A 15 -8.845 1.016 -2.537 1.00 0.00 N ATOM 268 CA HIS A 15 -9.826 0.154 -3.235 1.00 0.00 C ATOM 269 C HIS A 15 -10.123 -1.027 -2.327 1.00 0.00 C ATOM 270 O HIS A 15 -11.166 -1.647 -2.399 1.00 0.00 O ATOM 271 CB HIS A 15 -9.145 -0.296 -4.527 1.00 0.00 C ATOM 272 CG HIS A 15 -9.363 0.742 -5.594 1.00 0.00 C ATOM 273 ND1 HIS A 15 -10.591 1.356 -5.785 1.00 0.00 N ATOM 274 CD2 HIS A 15 -8.523 1.283 -6.535 1.00 0.00 C ATOM 275 CE1 HIS A 15 -10.456 2.222 -6.806 1.00 0.00 C ATOM 276 NE2 HIS A 15 -9.215 2.217 -7.299 1.00 0.00 N ATOM 0 H HIS A 15 -7.901 1.010 -2.924 1.00 0.00 H new ATOM 0 HA HIS A 15 -10.765 0.658 -3.465 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -8.078 -0.441 -4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -9.550 -1.255 -4.849 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.483 1.023 -6.663 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.254 2.845 -7.181 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.852 2.778 -8.070 1.00 0.00 H new ATOM 284 N SER A 16 -9.211 -1.314 -1.441 1.00 0.00 N ATOM 285 CA SER A 16 -9.428 -2.423 -0.482 1.00 0.00 C ATOM 286 C SER A 16 -10.229 -1.886 0.690 1.00 0.00 C ATOM 287 O SER A 16 -11.075 -2.559 1.246 1.00 0.00 O ATOM 288 CB SER A 16 -8.033 -2.863 -0.040 1.00 0.00 C ATOM 289 OG SER A 16 -8.128 -3.549 1.202 1.00 0.00 O ATOM 0 H SER A 16 -8.322 -0.824 -1.342 1.00 0.00 H new ATOM 0 HA SER A 16 -9.976 -3.263 -0.909 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.588 -3.512 -0.794 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.380 -1.996 0.059 1.00 0.00 H new ATOM 0 HG SER A 16 -7.235 -3.834 1.487 1.00 0.00 H new ATOM 295 N ALA A 17 -9.989 -0.660 1.046 1.00 0.00 N ATOM 296 CA ALA A 17 -10.761 -0.056 2.158 1.00 0.00 C ATOM 297 C ALA A 17 -12.135 0.351 1.636 1.00 0.00 C ATOM 298 O ALA A 17 -13.043 0.636 2.392 1.00 0.00 O ATOM 299 CB ALA A 17 -9.958 1.165 2.601 1.00 0.00 C ATOM 0 H ALA A 17 -9.293 -0.051 0.616 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.913 -0.741 2.992 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.474 1.661 3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.968 0.849 2.931 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.858 1.858 1.765 1.00 0.00 H new ATOM 305 N LYS A 18 -12.297 0.355 0.340 1.00 0.00 N ATOM 306 CA LYS A 18 -13.615 0.713 -0.243 1.00 0.00 C ATOM 307 C LYS A 18 -14.511 -0.518 -0.223 1.00 0.00 C ATOM 308 O LYS A 18 -15.720 -0.428 -0.141 1.00 0.00 O ATOM 309 CB LYS A 18 -13.323 1.156 -1.679 1.00 0.00 C ATOM 310 CG LYS A 18 -13.811 2.593 -1.879 1.00 0.00 C ATOM 311 CD LYS A 18 -13.236 3.156 -3.181 1.00 0.00 C ATOM 312 CE LYS A 18 -11.753 3.482 -2.989 1.00 0.00 C ATOM 313 NZ LYS A 18 -11.707 4.390 -1.809 1.00 0.00 N ATOM 0 H LYS A 18 -11.571 0.125 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.124 1.503 0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.254 1.092 -1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.820 0.490 -2.385 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.900 2.616 -1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.504 3.212 -1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.358 2.433 -3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.781 4.054 -3.473 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.170 2.578 -2.814 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.337 3.964 -3.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.919 5.060 -1.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.602 4.916 -1.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.569 3.829 -0.944 1.00 0.00 H new ATOM 327 N LYS A 19 -13.913 -1.672 -0.281 1.00 0.00 N ATOM 328 CA LYS A 19 -14.710 -2.931 -0.247 1.00 0.00 C ATOM 329 C LYS A 19 -14.989 -3.328 1.203 1.00 0.00 C ATOM 330 O LYS A 19 -15.713 -4.266 1.474 1.00 0.00 O ATOM 331 CB LYS A 19 -13.834 -3.981 -0.933 1.00 0.00 C ATOM 332 CG LYS A 19 -14.399 -5.376 -0.655 1.00 0.00 C ATOM 333 CD LYS A 19 -13.756 -6.388 -1.606 1.00 0.00 C ATOM 334 CE LYS A 19 -14.635 -7.639 -1.695 1.00 0.00 C ATOM 335 NZ LYS A 19 -15.621 -7.345 -2.775 1.00 0.00 N ATOM 0 H LYS A 19 -12.904 -1.800 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.674 -2.825 -0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.801 -3.798 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.810 -3.912 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.204 -5.659 0.379 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.481 -5.374 -0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.633 -5.946 -2.595 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.761 -6.655 -1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.041 -8.522 -1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.136 -7.837 -0.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.258 -8.158 -2.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.177 -6.504 -2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.116 -7.167 -3.667 1.00 0.00 H new ATOM 349 N PHE A 20 -14.417 -2.621 2.138 1.00 0.00 N ATOM 350 CA PHE A 20 -14.644 -2.954 3.572 1.00 0.00 C ATOM 351 C PHE A 20 -15.160 -1.725 4.329 1.00 0.00 C ATOM 352 O PHE A 20 -16.126 -1.108 3.929 1.00 0.00 O ATOM 353 CB PHE A 20 -13.272 -3.377 4.100 1.00 0.00 C ATOM 354 CG PHE A 20 -12.774 -4.562 3.311 1.00 0.00 C ATOM 355 CD1 PHE A 20 -13.628 -5.640 3.059 1.00 0.00 C ATOM 356 CD2 PHE A 20 -11.458 -4.584 2.834 1.00 0.00 C ATOM 357 CE1 PHE A 20 -13.167 -6.742 2.330 1.00 0.00 C ATOM 358 CE2 PHE A 20 -10.996 -5.686 2.105 1.00 0.00 C ATOM 359 CZ PHE A 20 -11.851 -6.766 1.852 1.00 0.00 C ATOM 0 H PHE A 20 -13.801 -1.826 1.970 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.390 -3.738 3.702 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.568 -2.549 4.017 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.340 -3.633 5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.643 -5.622 3.427 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.799 -3.751 3.029 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.827 -7.575 2.136 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -9.981 -5.703 1.738 1.00 0.00 H new ATOM 0 HZ PHE A 20 -11.496 -7.616 1.289 1.00 0.00 H new HETATM 369 N NH2 A 21 -14.554 -1.342 5.420 1.00 0.00 N TER 372 NH2 A 21