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 Set 1.1: A 15 HIS : no HD1:sc= -0.99 X(o=-0.99,f=-1.2!) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -115:sc= 0 (180deg=-0.0567) 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+ -106:sc= -3.91! (180deg=-4.79!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.452) USER MOD Single : A 16 SER OG : rot -28:sc= 0.24 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.636 4.857 9.551 1.00 0.00 N ATOM 2 CA LYS A 1 -12.134 5.423 8.265 1.00 0.00 C ATOM 3 C LYS A 1 -11.435 6.752 7.966 1.00 0.00 C ATOM 4 O LYS A 1 -12.073 7.759 7.727 1.00 0.00 O ATOM 5 CB LYS A 1 -13.632 5.642 8.482 1.00 0.00 C ATOM 6 CG LYS A 1 -14.370 4.313 8.322 1.00 0.00 C ATOM 7 CD LYS A 1 -15.053 4.266 6.954 1.00 0.00 C ATOM 8 CE LYS A 1 -16.003 3.067 6.897 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.472 3.014 5.485 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.134 3.965 9.366 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.986 5.534 10.000 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.440 4.676 10.185 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.937 4.764 7.420 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.810 6.052 9.476 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.012 6.370 7.765 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.670 3.483 8.419 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.111 4.199 9.114 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.605 5.189 6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.305 4.188 6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.493 2.146 7.178 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.838 3.192 7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.128 2.216 5.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.959 3.901 5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.656 2.887 4.853 1.00 0.00 H new ATOM 25 N TRP A 2 -10.131 6.766 7.979 1.00 0.00 N ATOM 26 CA TRP A 2 -9.400 8.034 7.697 1.00 0.00 C ATOM 27 C TRP A 2 -7.985 7.741 7.197 1.00 0.00 C ATOM 28 O TRP A 2 -7.674 6.646 6.774 1.00 0.00 O ATOM 29 CB TRP A 2 -9.350 8.767 9.038 1.00 0.00 C ATOM 30 CG TRP A 2 -9.342 10.244 8.800 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.500 11.120 9.394 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.197 11.031 7.918 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.783 12.393 8.935 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.820 12.391 8.024 1.00 0.00 C ATOM 35 CE3 TRP A 2 -11.252 10.701 7.046 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -10.466 13.388 7.291 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.904 11.703 6.308 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.512 13.043 6.430 1.00 0.00 C ATOM 0 H TRP A 2 -9.541 5.957 8.172 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.890 8.624 6.922 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.210 8.491 9.648 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.459 8.473 9.592 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.732 10.867 10.110 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.286 13.232 9.233 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.562 9.671 6.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.160 14.419 7.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.712 11.439 5.642 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.017 13.808 5.860 1.00 0.00 H new ATOM 49 N LYS A 3 -7.131 8.724 7.243 1.00 0.00 N ATOM 50 CA LYS A 3 -5.725 8.536 6.771 1.00 0.00 C ATOM 51 C LYS A 3 -5.136 7.216 7.283 1.00 0.00 C ATOM 52 O LYS A 3 -4.199 6.684 6.721 1.00 0.00 O ATOM 53 CB LYS A 3 -4.960 9.728 7.352 1.00 0.00 C ATOM 54 CG LYS A 3 -5.460 11.022 6.705 1.00 0.00 C ATOM 55 CD LYS A 3 -4.354 12.077 6.752 1.00 0.00 C ATOM 56 CE LYS A 3 -4.536 12.954 7.993 1.00 0.00 C ATOM 57 NZ LYS A 3 -3.164 13.126 8.544 1.00 0.00 N ATOM 0 H LYS A 3 -7.346 9.659 7.590 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.665 8.490 5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.100 9.772 8.432 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.891 9.609 7.174 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.755 10.834 5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.345 11.384 7.228 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.377 11.594 6.775 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.385 12.691 5.852 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.982 13.915 7.736 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.197 12.480 8.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.205 13.717 9.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.768 12.195 8.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.560 13.586 7.833 1.00 0.00 H new ATOM 71 N LEU A 4 -5.675 6.692 8.340 1.00 0.00 N ATOM 72 CA LEU A 4 -5.156 5.407 8.903 1.00 0.00 C ATOM 73 C LEU A 4 -4.911 4.382 7.790 1.00 0.00 C ATOM 74 O LEU A 4 -4.124 3.468 7.931 1.00 0.00 O ATOM 75 CB LEU A 4 -6.263 4.942 9.857 1.00 0.00 C ATOM 76 CG LEU A 4 -6.272 3.415 9.973 1.00 0.00 C ATOM 77 CD1 LEU A 4 -4.877 2.918 10.355 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.273 2.997 11.050 1.00 0.00 C ATOM 0 H LEU A 4 -6.461 7.097 8.848 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.198 5.526 9.409 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.112 5.385 10.841 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.231 5.290 9.496 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.559 2.980 9.015 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.888 1.831 10.437 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.162 3.217 9.589 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.586 3.351 11.312 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.283 1.910 11.136 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.983 3.434 12.006 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.268 3.348 10.778 1.00 0.00 H new ATOM 90 N PHE A 5 -5.590 4.527 6.698 1.00 0.00 N ATOM 91 CA PHE A 5 -5.420 3.566 5.570 1.00 0.00 C ATOM 92 C PHE A 5 -4.023 3.673 4.965 1.00 0.00 C ATOM 93 O PHE A 5 -3.556 2.780 4.286 1.00 0.00 O ATOM 94 CB PHE A 5 -6.471 3.983 4.554 1.00 0.00 C ATOM 95 CG PHE A 5 -7.508 2.893 4.430 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.344 2.595 5.514 1.00 0.00 C ATOM 97 CD2 PHE A 5 -7.633 2.180 3.233 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.306 1.585 5.398 1.00 0.00 C ATOM 99 CE2 PHE A 5 -8.596 1.170 3.117 1.00 0.00 C ATOM 100 CZ PHE A 5 -9.433 0.872 4.199 1.00 0.00 C ATOM 0 H PHE A 5 -6.263 5.274 6.530 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.535 2.531 5.893 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.943 4.915 4.864 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.004 4.168 3.587 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.246 3.144 6.439 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.987 2.408 2.398 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.951 1.355 6.233 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.693 0.621 2.192 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.176 0.093 4.109 1.00 0.00 H new ATOM 110 N LYS A 6 -3.358 4.758 5.205 1.00 0.00 N ATOM 111 CA LYS A 6 -1.985 4.935 4.647 1.00 0.00 C ATOM 112 C LYS A 6 -1.067 3.799 5.109 1.00 0.00 C ATOM 113 O LYS A 6 0.011 3.605 4.583 1.00 0.00 O ATOM 114 CB LYS A 6 -1.497 6.282 5.187 1.00 0.00 C ATOM 115 CG LYS A 6 -1.128 7.197 4.017 1.00 0.00 C ATOM 116 CD LYS A 6 -0.382 8.426 4.538 1.00 0.00 C ATOM 117 CE LYS A 6 -1.334 9.624 4.583 1.00 0.00 C ATOM 118 NZ LYS A 6 -2.233 9.368 5.745 1.00 0.00 N ATOM 0 H LYS A 6 -3.701 5.538 5.765 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.983 4.914 3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.274 6.746 5.794 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.632 6.135 5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.505 6.657 3.303 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.029 7.505 3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.016 8.227 5.533 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.468 8.648 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.786 10.558 4.708 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.903 9.710 3.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.173 9.084 5.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.834 8.607 6.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.320 10.234 6.314 1.00 0.00 H new ATOM 132 N LYS A 7 -1.488 3.044 6.085 1.00 0.00 N ATOM 133 CA LYS A 7 -0.643 1.914 6.580 1.00 0.00 C ATOM 134 C LYS A 7 -1.383 0.583 6.403 1.00 0.00 C ATOM 135 O LYS A 7 -1.055 -0.408 7.025 1.00 0.00 O ATOM 136 CB LYS A 7 -0.426 2.195 8.068 1.00 0.00 C ATOM 137 CG LYS A 7 0.346 3.502 8.247 1.00 0.00 C ATOM 138 CD LYS A 7 1.196 3.421 9.518 1.00 0.00 C ATOM 139 CE LYS A 7 2.278 2.352 9.344 1.00 0.00 C ATOM 140 NZ LYS A 7 2.184 1.505 10.566 1.00 0.00 N ATOM 0 H LYS A 7 -2.381 3.158 6.564 1.00 0.00 H new ATOM 0 HA LYS A 7 0.297 1.840 6.034 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.387 2.258 8.578 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.124 1.373 8.525 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.983 3.682 7.381 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.347 4.341 8.313 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.655 4.388 9.723 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.566 3.180 10.374 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.110 1.763 8.442 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.266 2.802 9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.896 0.748 10.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.355 2.091 11.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.235 1.084 10.624 1.00 0.00 H new ATOM 154 N ILE A 8 -2.384 0.555 5.569 1.00 0.00 N ATOM 155 CA ILE A 8 -3.150 -0.707 5.363 1.00 0.00 C ATOM 156 C ILE A 8 -2.347 -1.690 4.504 1.00 0.00 C ATOM 157 O ILE A 8 -2.341 -2.879 4.756 1.00 0.00 O ATOM 158 CB ILE A 8 -4.437 -0.269 4.654 1.00 0.00 C ATOM 159 CG1 ILE A 8 -5.460 0.183 5.701 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.021 -1.434 3.844 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.016 -1.037 6.442 1.00 0.00 C ATOM 0 H ILE A 8 -2.706 1.352 5.020 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.360 -1.226 6.298 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.208 0.553 3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.992 0.868 6.408 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.271 0.728 5.219 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.934 -1.109 3.346 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.296 -1.758 3.097 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.248 -2.264 4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.743 -0.711 7.186 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.500 -1.706 5.730 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.201 -1.564 6.938 1.00 0.00 H new ATOM 173 N GLY A 9 -1.672 -1.219 3.488 1.00 0.00 N ATOM 174 CA GLY A 9 -0.892 -2.160 2.636 1.00 0.00 C ATOM 175 C GLY A 9 0.147 -1.403 1.804 1.00 0.00 C ATOM 176 O GLY A 9 1.245 -1.880 1.592 1.00 0.00 O ATOM 0 H GLY A 9 -1.628 -0.237 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.394 -2.899 3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.567 -2.705 1.976 1.00 0.00 H new ATOM 180 N ILE A 10 -0.184 -0.239 1.316 1.00 0.00 N ATOM 181 CA ILE A 10 0.788 0.517 0.487 1.00 0.00 C ATOM 182 C ILE A 10 2.037 0.861 1.289 1.00 0.00 C ATOM 183 O ILE A 10 3.150 0.757 0.813 1.00 0.00 O ATOM 184 CB ILE A 10 0.048 1.777 0.062 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.645 2.430 1.264 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.997 1.418 -0.995 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.066 3.740 1.609 1.00 0.00 C ATOM 0 H ILE A 10 -1.085 0.218 1.457 1.00 0.00 H new ATOM 0 HA ILE A 10 1.130 -0.063 -0.370 1.00 0.00 H new ATOM 0 HB ILE A 10 0.768 2.484 -0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.693 2.622 1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.625 1.756 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.529 2.319 -1.301 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.503 0.976 -1.860 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.706 0.703 -0.578 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.425 4.206 2.463 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.107 3.535 1.856 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.023 4.414 0.753 1.00 0.00 H new ATOM 199 N GLY A 11 1.866 1.255 2.500 1.00 0.00 N ATOM 200 CA GLY A 11 3.049 1.591 3.336 1.00 0.00 C ATOM 201 C GLY A 11 4.035 0.434 3.268 1.00 0.00 C ATOM 202 O GLY A 11 5.224 0.612 3.096 1.00 0.00 O ATOM 0 H GLY A 11 0.961 1.363 2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.517 2.508 2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.745 1.769 4.368 1.00 0.00 H new ATOM 206 N LYS A 12 3.530 -0.752 3.388 1.00 0.00 N ATOM 207 CA LYS A 12 4.401 -1.959 3.318 1.00 0.00 C ATOM 208 C LYS A 12 4.869 -2.154 1.875 1.00 0.00 C ATOM 209 O LYS A 12 5.837 -2.835 1.602 1.00 0.00 O ATOM 210 CB LYS A 12 3.505 -3.114 3.791 1.00 0.00 C ATOM 211 CG LYS A 12 3.861 -4.414 3.059 1.00 0.00 C ATOM 212 CD LYS A 12 2.896 -4.620 1.889 1.00 0.00 C ATOM 213 CE LYS A 12 2.728 -6.117 1.622 1.00 0.00 C ATOM 214 NZ LYS A 12 4.093 -6.597 1.265 1.00 0.00 N ATOM 0 H LYS A 12 2.539 -0.945 3.534 1.00 0.00 H new ATOM 0 HA LYS A 12 5.299 -1.887 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.620 -3.253 4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.459 -2.865 3.612 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.887 -4.370 2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.803 -5.259 3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.930 -4.170 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.277 -4.122 0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.344 -6.635 2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.021 -6.297 0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.018 -7.462 0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.588 -5.863 0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.627 -6.802 2.134 1.00 0.00 H new ATOM 228 N PHE A 13 4.182 -1.544 0.956 1.00 0.00 N ATOM 229 CA PHE A 13 4.562 -1.657 -0.477 1.00 0.00 C ATOM 230 C PHE A 13 5.720 -0.720 -0.773 1.00 0.00 C ATOM 231 O PHE A 13 6.797 -1.126 -1.164 1.00 0.00 O ATOM 232 CB PHE A 13 3.321 -1.210 -1.245 1.00 0.00 C ATOM 233 CG PHE A 13 3.576 -1.326 -2.725 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.672 -2.586 -3.323 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.721 -0.169 -3.497 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.913 -2.690 -4.698 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.962 -0.271 -4.871 1.00 0.00 C ATOM 238 CZ PHE A 13 4.058 -1.531 -5.472 1.00 0.00 C ATOM 0 H PHE A 13 3.363 -0.964 1.138 1.00 0.00 H new ATOM 0 HA PHE A 13 4.875 -2.665 -0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.466 -1.824 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.073 -0.180 -0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.560 -3.478 -2.725 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.647 0.803 -3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.987 -3.663 -5.162 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.074 0.622 -5.468 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.244 -1.610 -6.533 1.00 0.00 H new ATOM 248 N LEU A 14 5.485 0.534 -0.585 1.00 0.00 N ATOM 249 CA LEU A 14 6.547 1.547 -0.845 1.00 0.00 C ATOM 250 C LEU A 14 7.749 1.302 0.066 1.00 0.00 C ATOM 251 O LEU A 14 8.816 1.847 -0.137 1.00 0.00 O ATOM 252 CB LEU A 14 5.900 2.895 -0.534 1.00 0.00 C ATOM 253 CG LEU A 14 6.686 4.006 -1.231 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.674 3.771 -2.744 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.042 5.359 -0.922 1.00 0.00 C ATOM 0 H LEU A 14 4.596 0.914 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 14 6.915 1.502 -1.870 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.864 2.900 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.885 3.065 0.543 1.00 0.00 H new ATOM 0 HG LEU A 14 7.715 4.001 -0.871 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.235 4.564 -3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.133 2.808 -2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.645 3.774 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.603 6.151 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.013 5.363 -1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.051 5.529 0.155 1.00 0.00 H new ATOM 267 N HIS A 15 7.585 0.482 1.064 1.00 0.00 N ATOM 268 CA HIS A 15 8.722 0.195 1.988 1.00 0.00 C ATOM 269 C HIS A 15 9.921 -0.296 1.187 1.00 0.00 C ATOM 270 O HIS A 15 11.061 -0.090 1.553 1.00 0.00 O ATOM 271 CB HIS A 15 8.215 -0.904 2.925 1.00 0.00 C ATOM 272 CG HIS A 15 7.852 -0.334 4.277 1.00 0.00 C ATOM 273 ND1 HIS A 15 8.067 0.996 4.628 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.290 -0.921 5.384 1.00 0.00 C ATOM 275 CE1 HIS A 15 7.643 1.155 5.894 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.160 0.019 6.402 1.00 0.00 N ATOM 0 H HIS A 15 6.715 -0.003 1.282 1.00 0.00 H new ATOM 0 HA HIS A 15 9.040 1.078 2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.344 -1.390 2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.982 -1.670 3.043 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.993 -1.957 5.454 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.688 2.089 6.435 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.778 -0.128 7.336 1.00 0.00 H new ATOM 284 N SER A 16 9.663 -0.931 0.086 1.00 0.00 N ATOM 285 CA SER A 16 10.774 -1.433 -0.768 1.00 0.00 C ATOM 286 C SER A 16 11.398 -0.266 -1.519 1.00 0.00 C ATOM 287 O SER A 16 12.561 -0.276 -1.871 1.00 0.00 O ATOM 288 CB SER A 16 10.113 -2.405 -1.742 1.00 0.00 C ATOM 289 OG SER A 16 11.118 -3.066 -2.502 1.00 0.00 O ATOM 0 H SER A 16 8.725 -1.127 -0.265 1.00 0.00 H new ATOM 0 HA SER A 16 11.566 -1.914 -0.194 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.515 -3.135 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.434 -1.868 -2.405 1.00 0.00 H new ATOM 0 HG SER A 16 11.906 -2.488 -2.575 1.00 0.00 H new ATOM 295 N ALA A 17 10.620 0.742 -1.759 1.00 0.00 N ATOM 296 CA ALA A 17 11.131 1.936 -2.487 1.00 0.00 C ATOM 297 C ALA A 17 12.194 2.648 -1.653 1.00 0.00 C ATOM 298 O ALA A 17 13.026 3.367 -2.169 1.00 0.00 O ATOM 299 CB ALA A 17 9.906 2.829 -2.685 1.00 0.00 C ATOM 0 H ALA A 17 9.640 0.795 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 17 11.601 1.676 -3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.198 3.735 -3.217 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.155 2.293 -3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.490 3.097 -1.714 1.00 0.00 H new ATOM 305 N LYS A 18 12.176 2.443 -0.371 1.00 0.00 N ATOM 306 CA LYS A 18 13.192 3.102 0.500 1.00 0.00 C ATOM 307 C LYS A 18 14.546 2.418 0.318 1.00 0.00 C ATOM 308 O LYS A 18 15.576 2.932 0.705 1.00 0.00 O ATOM 309 CB LYS A 18 12.676 2.923 1.929 1.00 0.00 C ATOM 310 CG LYS A 18 12.325 4.293 2.518 1.00 0.00 C ATOM 311 CD LYS A 18 11.954 4.138 3.994 1.00 0.00 C ATOM 312 CE LYS A 18 10.604 3.428 4.113 1.00 0.00 C ATOM 313 NZ LYS A 18 10.057 3.862 5.430 1.00 0.00 N ATOM 0 H LYS A 18 11.504 1.849 0.116 1.00 0.00 H new ATOM 0 HA LYS A 18 13.330 4.156 0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.798 2.278 1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.433 2.434 2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.171 4.972 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.494 4.734 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.723 3.568 4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.905 5.117 4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.937 3.707 3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.722 2.345 4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.130 3.416 5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.709 3.577 6.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.949 4.896 5.437 1.00 0.00 H new ATOM 327 N LYS A 19 14.545 1.263 -0.279 1.00 0.00 N ATOM 328 CA LYS A 19 15.822 0.531 -0.506 1.00 0.00 C ATOM 329 C LYS A 19 16.472 1.007 -1.800 1.00 0.00 C ATOM 330 O LYS A 19 17.663 0.874 -2.005 1.00 0.00 O ATOM 331 CB LYS A 19 15.412 -0.936 -0.612 1.00 0.00 C ATOM 332 CG LYS A 19 14.469 -1.274 0.541 1.00 0.00 C ATOM 333 CD LYS A 19 15.223 -1.162 1.869 1.00 0.00 C ATOM 334 CE LYS A 19 14.478 -0.204 2.803 1.00 0.00 C ATOM 335 NZ LYS A 19 15.546 0.513 3.557 1.00 0.00 N ATOM 0 H LYS A 19 13.710 0.789 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 19 16.549 0.694 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.920 -1.121 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.293 -1.577 -0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.616 -0.596 0.537 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.075 -2.283 0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.310 -2.144 2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.236 -0.801 1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.858 0.493 2.240 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.816 -0.747 3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.111 1.188 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.116 -0.175 4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.157 1.027 2.890 1.00 0.00 H new ATOM 349 N PHE A 20 15.688 1.566 -2.669 1.00 0.00 N ATOM 350 CA PHE A 20 16.235 2.067 -3.964 1.00 0.00 C ATOM 351 C PHE A 20 16.296 3.597 -3.951 1.00 0.00 C ATOM 352 O PHE A 20 17.361 4.179 -3.991 1.00 0.00 O ATOM 353 CB PHE A 20 15.255 1.573 -5.033 1.00 0.00 C ATOM 354 CG PHE A 20 14.851 0.148 -4.733 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.825 -0.856 -4.654 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.501 -0.168 -4.532 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.447 -2.175 -4.374 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.126 -1.487 -4.251 1.00 0.00 C ATOM 359 CZ PHE A 20 14.098 -2.491 -4.173 1.00 0.00 C ATOM 0 H PHE A 20 14.685 1.701 -2.543 1.00 0.00 H new ATOM 0 HA PHE A 20 17.248 1.710 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.374 2.214 -5.056 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.717 1.631 -6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.866 -0.613 -4.809 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.750 0.606 -4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.197 -2.950 -4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.085 -1.730 -4.094 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.808 -3.509 -3.958 1.00 0.00 H new HETATM 369 N NH2 A 21 15.185 4.281 -3.890 1.00 0.00 N TER 372 NH2 A 21