USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 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 7 LYS NZ :NH3+ -155:sc=-0.00471 (180deg=0) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 180:sc=-0.00138 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) 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 13 HIS : no HD1:sc= -2.6! C(o=-2.6!,f=-4.6!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.080 -0.836 2.529 1.00 0.00 N ATOM 2 CA LYS A 1 15.209 0.360 2.716 1.00 0.00 C ATOM 3 C LYS A 1 14.481 0.695 1.411 1.00 0.00 C ATOM 4 O LYS A 1 14.997 1.397 0.564 1.00 0.00 O ATOM 5 CB LYS A 1 16.164 1.490 3.103 1.00 0.00 C ATOM 6 CG LYS A 1 15.451 2.834 2.946 1.00 0.00 C ATOM 7 CD LYS A 1 16.217 3.917 3.707 1.00 0.00 C ATOM 8 CE LYS A 1 15.245 4.689 4.603 1.00 0.00 C ATOM 9 NZ LYS A 1 14.623 5.708 3.711 1.00 0.00 N ATOM 0 H1 LYS A 1 16.568 -1.053 3.421 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.497 -1.650 2.247 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.783 -0.641 1.788 1.00 0.00 H new ATOM 0 HA LYS A 1 14.442 0.197 3.474 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.499 1.362 4.132 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.053 1.462 2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.381 3.098 1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.432 2.762 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.005 3.466 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.701 4.597 3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.492 4.027 5.031 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.766 5.160 5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.944 6.277 4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.363 6.328 3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.128 5.231 2.931 1.00 0.00 H new ATOM 25 N TRP A 2 13.283 0.205 1.244 1.00 0.00 N ATOM 26 CA TRP A 2 12.524 0.504 -0.004 1.00 0.00 C ATOM 27 C TRP A 2 11.146 1.067 0.343 1.00 0.00 C ATOM 28 O TRP A 2 10.359 0.435 1.019 1.00 0.00 O ATOM 29 CB TRP A 2 12.379 -0.840 -0.721 1.00 0.00 C ATOM 30 CG TRP A 2 13.423 -0.981 -1.790 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.096 0.037 -2.379 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.913 -2.204 -2.413 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.969 -0.486 -3.315 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.893 -1.863 -3.374 1.00 0.00 C ATOM 35 CE3 TRP A 2 13.605 -3.565 -2.235 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.544 -2.837 -4.133 1.00 0.00 C ATOM 37 CZ3 TRP A 2 14.258 -4.548 -2.997 1.00 0.00 C ATOM 38 CH2 TRP A 2 15.225 -4.184 -3.944 1.00 0.00 C ATOM 0 H TRP A 2 12.797 -0.389 1.916 1.00 0.00 H new ATOM 0 HA TRP A 2 13.031 1.243 -0.624 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.474 -1.654 -0.002 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.385 -0.918 -1.162 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.971 1.086 -2.154 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.594 0.077 -3.892 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.862 -3.856 -1.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.289 -2.551 -4.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 14.014 -5.590 -2.852 1.00 0.00 H new ATOM 0 HH2 TRP A 2 15.723 -4.944 -4.527 1.00 0.00 H new ATOM 49 N LYS A 3 10.847 2.250 -0.117 1.00 0.00 N ATOM 50 CA LYS A 3 9.517 2.853 0.185 1.00 0.00 C ATOM 51 C LYS A 3 8.402 1.957 -0.349 1.00 0.00 C ATOM 52 O LYS A 3 7.252 2.087 0.020 1.00 0.00 O ATOM 53 CB LYS A 3 9.517 4.200 -0.540 1.00 0.00 C ATOM 54 CG LYS A 3 10.274 5.232 0.297 1.00 0.00 C ATOM 55 CD LYS A 3 11.489 5.733 -0.488 1.00 0.00 C ATOM 56 CE LYS A 3 11.096 6.966 -1.307 1.00 0.00 C ATOM 57 NZ LYS A 3 11.429 6.614 -2.716 1.00 0.00 N ATOM 0 H LYS A 3 11.465 2.826 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 3 9.348 2.968 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.984 4.097 -1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.493 4.534 -0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.618 6.067 0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.594 4.788 1.239 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.300 5.981 0.196 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.858 4.948 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.035 7.192 -1.197 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.646 7.849 -0.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.188 7.411 -3.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.446 6.411 -2.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.886 5.774 -3.002 1.00 0.00 H new ATOM 71 N LEU A 4 8.739 1.050 -1.218 1.00 0.00 N ATOM 72 CA LEU A 4 7.709 0.136 -1.790 1.00 0.00 C ATOM 73 C LEU A 4 7.395 -0.990 -0.809 1.00 0.00 C ATOM 74 O LEU A 4 6.314 -1.542 -0.802 1.00 0.00 O ATOM 75 CB LEU A 4 8.343 -0.431 -3.062 1.00 0.00 C ATOM 76 CG LEU A 4 8.025 0.480 -4.247 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.327 1.043 -4.820 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.297 -0.325 -5.328 1.00 0.00 C ATOM 0 H LEU A 4 9.688 0.899 -1.560 1.00 0.00 H new ATOM 0 HA LEU A 4 6.771 0.653 -1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.422 -0.515 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.965 -1.436 -3.252 1.00 0.00 H new ATOM 0 HG LEU A 4 7.389 1.301 -3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.101 1.693 -5.665 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.846 1.615 -4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.963 0.223 -5.153 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.070 0.324 -6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.933 -1.145 -5.661 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.370 -0.727 -4.920 1.00 0.00 H new ATOM 90 N PHE A 5 8.340 -1.331 0.011 1.00 0.00 N ATOM 91 CA PHE A 5 8.123 -2.431 0.996 1.00 0.00 C ATOM 92 C PHE A 5 6.882 -2.162 1.843 1.00 0.00 C ATOM 93 O PHE A 5 6.334 -3.051 2.463 1.00 0.00 O ATOM 94 CB PHE A 5 9.379 -2.443 1.868 1.00 0.00 C ATOM 95 CG PHE A 5 9.905 -3.854 1.955 1.00 0.00 C ATOM 96 CD1 PHE A 5 9.023 -4.914 2.193 1.00 0.00 C ATOM 97 CD2 PHE A 5 11.273 -4.103 1.790 1.00 0.00 C ATOM 98 CE1 PHE A 5 9.508 -6.225 2.268 1.00 0.00 C ATOM 99 CE2 PHE A 5 11.758 -5.414 1.864 1.00 0.00 C ATOM 100 CZ PHE A 5 10.876 -6.475 2.103 1.00 0.00 C ATOM 0 H PHE A 5 9.262 -0.896 0.046 1.00 0.00 H new ATOM 0 HA PHE A 5 7.960 -3.390 0.503 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.137 -1.784 1.445 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.149 -2.065 2.864 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.968 -4.721 2.319 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.953 -3.285 1.606 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.828 -7.043 2.453 1.00 0.00 H new ATOM 0 HE2 PHE A 5 12.813 -5.607 1.737 1.00 0.00 H new ATOM 0 HZ PHE A 5 11.251 -7.486 2.160 1.00 0.00 H new ATOM 110 N LYS A 6 6.431 -0.947 1.866 1.00 0.00 N ATOM 111 CA LYS A 6 5.218 -0.615 2.666 1.00 0.00 C ATOM 112 C LYS A 6 4.187 0.088 1.778 1.00 0.00 C ATOM 113 O LYS A 6 3.481 0.974 2.216 1.00 0.00 O ATOM 114 CB LYS A 6 5.709 0.330 3.766 1.00 0.00 C ATOM 115 CG LYS A 6 6.532 -0.451 4.793 1.00 0.00 C ATOM 116 CD LYS A 6 6.867 0.461 5.977 1.00 0.00 C ATOM 117 CE LYS A 6 8.366 0.388 6.276 1.00 0.00 C ATOM 118 NZ LYS A 6 8.471 0.510 7.759 1.00 0.00 N ATOM 0 H LYS A 6 6.848 -0.162 1.365 1.00 0.00 H new ATOM 0 HA LYS A 6 4.738 -1.502 3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.314 1.126 3.331 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.859 0.807 4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.973 -1.321 5.137 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.449 -0.822 4.335 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.581 1.488 5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.296 0.158 6.855 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.793 -0.552 5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.908 1.190 5.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.471 0.468 8.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.063 1.417 8.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.952 -0.271 8.209 1.00 0.00 H new ATOM 132 N LYS A 7 4.110 -0.283 0.528 1.00 0.00 N ATOM 133 CA LYS A 7 3.144 0.381 -0.384 1.00 0.00 C ATOM 134 C LYS A 7 2.417 -0.645 -1.266 1.00 0.00 C ATOM 135 O LYS A 7 1.296 -0.431 -1.682 1.00 0.00 O ATOM 136 CB LYS A 7 4.022 1.293 -1.236 1.00 0.00 C ATOM 137 CG LYS A 7 3.143 2.149 -2.135 1.00 0.00 C ATOM 138 CD LYS A 7 3.306 3.621 -1.747 1.00 0.00 C ATOM 139 CE LYS A 7 3.114 4.502 -2.984 1.00 0.00 C ATOM 140 NZ LYS A 7 1.786 5.151 -2.794 1.00 0.00 N ATOM 0 H LYS A 7 4.676 -1.017 0.102 1.00 0.00 H new ATOM 0 HA LYS A 7 2.363 0.918 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.633 1.929 -0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.706 0.697 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.420 2.003 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.100 1.848 -2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.578 3.888 -0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.295 3.788 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.908 5.244 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.136 3.909 -3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.391 5.412 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.141 4.489 -2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.897 6.006 -2.212 1.00 0.00 H new ATOM 154 N ILE A 8 3.048 -1.749 -1.567 1.00 0.00 N ATOM 155 CA ILE A 8 2.390 -2.772 -2.435 1.00 0.00 C ATOM 156 C ILE A 8 1.098 -3.301 -1.796 1.00 0.00 C ATOM 157 O ILE A 8 0.051 -3.262 -2.412 1.00 0.00 O ATOM 158 CB ILE A 8 3.416 -3.896 -2.579 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.488 -3.482 -3.589 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.719 -5.167 -3.072 1.00 0.00 C ATOM 161 CD1 ILE A 8 5.790 -3.175 -2.848 1.00 0.00 C ATOM 0 H ILE A 8 3.988 -1.987 -1.251 1.00 0.00 H new ATOM 0 HA ILE A 8 2.102 -2.350 -3.398 1.00 0.00 H new ATOM 0 HB ILE A 8 3.880 -4.088 -1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.648 -4.280 -4.314 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.159 -2.606 -4.147 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.452 -5.967 -3.174 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.954 -5.464 -2.354 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.254 -4.975 -4.039 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.556 -2.880 -3.565 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.623 -2.363 -2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.120 -4.063 -2.310 1.00 0.00 H new ATOM 173 N PRO A 9 1.209 -3.796 -0.589 1.00 0.00 N ATOM 174 CA PRO A 9 0.022 -4.354 0.115 1.00 0.00 C ATOM 175 C PRO A 9 -0.995 -3.254 0.435 1.00 0.00 C ATOM 176 O PRO A 9 -1.383 -3.070 1.571 1.00 0.00 O ATOM 177 CB PRO A 9 0.613 -4.940 1.396 1.00 0.00 C ATOM 178 CG PRO A 9 1.878 -4.178 1.608 1.00 0.00 C ATOM 179 CD PRO A 9 2.421 -3.886 0.236 1.00 0.00 C ATOM 0 HA PRO A 9 -0.518 -5.090 -0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.068 -4.820 2.238 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.806 -6.008 1.292 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.690 -3.256 2.158 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.590 -4.759 2.194 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.991 -2.957 0.217 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.087 -4.676 -0.111 1.00 0.00 H new ATOM 187 N LYS A 10 -1.440 -2.533 -0.559 1.00 0.00 N ATOM 188 CA LYS A 10 -2.443 -1.458 -0.308 1.00 0.00 C ATOM 189 C LYS A 10 -3.830 -1.933 -0.744 1.00 0.00 C ATOM 190 O LYS A 10 -4.732 -1.145 -0.951 1.00 0.00 O ATOM 191 CB LYS A 10 -1.992 -0.269 -1.161 1.00 0.00 C ATOM 192 CG LYS A 10 -2.159 1.027 -0.362 1.00 0.00 C ATOM 193 CD LYS A 10 -2.653 2.141 -1.288 1.00 0.00 C ATOM 194 CE LYS A 10 -1.554 3.192 -1.459 1.00 0.00 C ATOM 195 NZ LYS A 10 -1.340 3.290 -2.929 1.00 0.00 N ATOM 0 H LYS A 10 -1.153 -2.642 -1.532 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.506 -1.192 0.747 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.950 -0.395 -1.457 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.580 -0.222 -2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.868 0.876 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.209 1.311 0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.928 1.726 -2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.549 2.602 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.857 4.151 -1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.640 2.894 -0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.599 3.993 -3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.046 2.364 -3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.225 3.582 -3.390 1.00 0.00 H new ATOM 209 N PHE A 11 -4.011 -3.220 -0.880 1.00 0.00 N ATOM 210 CA PHE A 11 -5.345 -3.740 -1.295 1.00 0.00 C ATOM 211 C PHE A 11 -6.398 -3.328 -0.265 1.00 0.00 C ATOM 212 O PHE A 11 -7.538 -3.064 -0.594 1.00 0.00 O ATOM 213 CB PHE A 11 -5.195 -5.262 -1.328 1.00 0.00 C ATOM 214 CG PHE A 11 -6.553 -5.894 -1.526 1.00 0.00 C ATOM 215 CD1 PHE A 11 -7.384 -5.450 -2.560 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.982 -6.920 -0.674 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.644 -6.032 -2.745 1.00 0.00 C ATOM 218 CE2 PHE A 11 -8.243 -7.502 -0.860 1.00 0.00 C ATOM 219 CZ PHE A 11 -9.073 -7.057 -1.896 1.00 0.00 C ATOM 0 H PHE A 11 -3.296 -3.930 -0.722 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.661 -3.348 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.524 -5.555 -2.135 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.749 -5.615 -0.398 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.054 -4.658 -3.216 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.341 -7.262 0.125 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.285 -5.689 -3.544 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.575 -8.294 -0.204 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.045 -7.506 -2.040 1.00 0.00 H new ATOM 229 N LEU A 12 -6.020 -3.267 0.982 1.00 0.00 N ATOM 230 CA LEU A 12 -6.990 -2.869 2.039 1.00 0.00 C ATOM 231 C LEU A 12 -7.436 -1.422 1.822 1.00 0.00 C ATOM 232 O LEU A 12 -8.520 -1.031 2.207 1.00 0.00 O ATOM 233 CB LEU A 12 -6.215 -3.000 3.349 1.00 0.00 C ATOM 234 CG LEU A 12 -6.795 -4.149 4.174 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.200 -5.475 3.695 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.449 -3.937 5.650 1.00 0.00 C ATOM 0 H LEU A 12 -5.079 -3.476 1.315 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.890 -3.484 2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.160 -3.183 3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.273 -2.069 3.912 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.878 -4.175 4.052 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.614 -6.293 4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.444 -5.625 2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.117 -5.453 3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.861 -4.755 6.241 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.366 -3.912 5.770 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.873 -2.993 5.991 1.00 0.00 H new ATOM 248 N HIS A 13 -6.608 -0.622 1.208 1.00 0.00 N ATOM 249 CA HIS A 13 -6.987 0.799 0.968 1.00 0.00 C ATOM 250 C HIS A 13 -8.102 0.881 -0.079 1.00 0.00 C ATOM 251 O HIS A 13 -8.913 1.784 -0.063 1.00 0.00 O ATOM 252 CB HIS A 13 -5.714 1.469 0.453 1.00 0.00 C ATOM 253 CG HIS A 13 -5.989 2.922 0.186 1.00 0.00 C ATOM 254 ND1 HIS A 13 -6.912 3.337 -0.760 1.00 0.00 N ATOM 255 CD2 HIS A 13 -5.476 4.069 0.737 1.00 0.00 C ATOM 256 CE1 HIS A 13 -6.925 4.682 -0.752 1.00 0.00 C ATOM 257 NE2 HIS A 13 -6.069 5.180 0.144 1.00 0.00 N ATOM 0 H HIS A 13 -5.687 -0.890 0.863 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.364 1.283 1.869 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.914 1.368 1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.375 0.978 -0.459 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.726 4.105 1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.551 5.286 -1.392 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.889 6.163 0.350 1.00 0.00 H new ATOM 265 N SER A 14 -8.149 -0.053 -0.988 1.00 0.00 N ATOM 266 CA SER A 14 -9.214 -0.024 -2.033 1.00 0.00 C ATOM 267 C SER A 14 -10.597 -0.126 -1.393 1.00 0.00 C ATOM 268 O SER A 14 -11.477 0.672 -1.647 1.00 0.00 O ATOM 269 CB SER A 14 -8.939 -1.245 -2.911 1.00 0.00 C ATOM 270 OG SER A 14 -10.089 -1.527 -3.696 1.00 0.00 O ATOM 0 H SER A 14 -7.497 -0.835 -1.054 1.00 0.00 H new ATOM 0 HA SER A 14 -9.201 0.904 -2.605 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.081 -1.057 -3.556 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.689 -2.105 -2.290 1.00 0.00 H new ATOM 0 HG SER A 14 -9.916 -2.308 -4.261 1.00 0.00 H new ATOM 276 N ALA A 15 -10.788 -1.108 -0.572 1.00 0.00 N ATOM 277 CA ALA A 15 -12.112 -1.291 0.094 1.00 0.00 C ATOM 278 C ALA A 15 -12.417 -0.109 1.021 1.00 0.00 C ATOM 279 O ALA A 15 -13.559 0.167 1.334 1.00 0.00 O ATOM 280 CB ALA A 15 -11.978 -2.585 0.898 1.00 0.00 C ATOM 0 H ALA A 15 -10.082 -1.802 -0.326 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.928 -1.341 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.914 -2.789 1.418 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.751 -3.411 0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -11.174 -2.479 1.626 1.00 0.00 H new ATOM 286 N LYS A 16 -11.407 0.589 1.465 1.00 0.00 N ATOM 287 CA LYS A 16 -11.641 1.750 2.371 1.00 0.00 C ATOM 288 C LYS A 16 -12.648 2.719 1.744 1.00 0.00 C ATOM 289 O LYS A 16 -13.261 3.517 2.424 1.00 0.00 O ATOM 290 CB LYS A 16 -10.273 2.416 2.513 1.00 0.00 C ATOM 291 CG LYS A 16 -10.401 3.670 3.376 1.00 0.00 C ATOM 292 CD LYS A 16 -10.051 3.331 4.827 1.00 0.00 C ATOM 293 CE LYS A 16 -8.721 3.992 5.200 1.00 0.00 C ATOM 294 NZ LYS A 16 -7.932 2.917 5.864 1.00 0.00 N ATOM 0 H LYS A 16 -10.429 0.405 1.239 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.052 1.448 3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.565 1.722 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.881 2.677 1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.737 4.450 3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.416 4.062 3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.841 3.678 5.493 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.980 2.251 4.952 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.207 4.371 4.317 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.875 4.839 5.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.005 3.293 6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.443 2.580 6.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.796 2.127 5.202 1.00 0.00 H new ATOM 308 N LYS A 17 -12.821 2.657 0.450 1.00 0.00 N ATOM 309 CA LYS A 17 -13.786 3.578 -0.220 1.00 0.00 C ATOM 310 C LYS A 17 -15.203 3.001 -0.155 1.00 0.00 C ATOM 311 O LYS A 17 -16.153 3.694 0.150 1.00 0.00 O ATOM 312 CB LYS A 17 -13.310 3.664 -1.671 1.00 0.00 C ATOM 313 CG LYS A 17 -13.895 4.916 -2.328 1.00 0.00 C ATOM 314 CD LYS A 17 -13.832 4.767 -3.849 1.00 0.00 C ATOM 315 CE LYS A 17 -13.930 6.145 -4.505 1.00 0.00 C ATOM 316 NZ LYS A 17 -13.696 5.892 -5.954 1.00 0.00 N ATOM 0 H LYS A 17 -12.337 2.009 -0.171 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.820 4.557 0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.221 3.697 -1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.620 2.774 -2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -14.927 5.060 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.338 5.799 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.900 4.281 -4.138 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.645 4.129 -4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.908 6.596 -4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.187 6.831 -4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.747 6.790 -6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.755 5.468 -6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.422 5.241 -6.314 1.00 0.00 H new ATOM 330 N PHE A 18 -15.353 1.738 -0.442 1.00 0.00 N ATOM 331 CA PHE A 18 -16.709 1.118 -0.399 1.00 0.00 C ATOM 332 C PHE A 18 -16.704 -0.104 0.524 1.00 0.00 C ATOM 333 O PHE A 18 -17.647 -0.339 1.252 1.00 0.00 O ATOM 334 CB PHE A 18 -16.996 0.702 -1.842 1.00 0.00 C ATOM 335 CG PHE A 18 -18.226 -0.173 -1.883 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.106 -1.557 -1.711 1.00 0.00 C ATOM 337 CD2 PHE A 18 -19.485 0.399 -2.098 1.00 0.00 C ATOM 338 CE1 PHE A 18 -19.246 -2.369 -1.753 1.00 0.00 C ATOM 339 CE2 PHE A 18 -20.625 -0.412 -2.139 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.505 -1.797 -1.968 1.00 0.00 C ATOM 0 H PHE A 18 -14.596 1.107 -0.705 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.465 1.801 -0.013 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -17.145 1.585 -2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.141 0.164 -2.253 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.134 -1.998 -1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.577 1.467 -2.232 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.154 -3.437 -1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -21.597 0.030 -2.302 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.384 -2.423 -2.002 1.00 0.00 H new HETATM 350 N NH2 A 19 -15.669 -0.899 0.523 1.00 0.00 N TER 353 NH2 A 19