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+ 171:sc= -0.0949 (180deg=-0.177) 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+ 162:sc= 0 (180deg=-0.000966) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -5.26! K(o=-5.3!,f=-1.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 0.377 (180deg=0.224) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.514 6.075 -1.011 1.00 0.00 N ATOM 2 CA LYS A 1 5.349 6.237 -2.484 1.00 0.00 C ATOM 3 C LYS A 1 6.495 5.542 -3.224 1.00 0.00 C ATOM 4 O LYS A 1 6.786 5.851 -4.361 1.00 0.00 O ATOM 5 CB LYS A 1 5.394 7.748 -2.725 1.00 0.00 C ATOM 6 CG LYS A 1 4.361 8.127 -3.789 1.00 0.00 C ATOM 7 CD LYS A 1 3.463 9.246 -3.257 1.00 0.00 C ATOM 8 CE LYS A 1 2.080 8.678 -2.928 1.00 0.00 C ATOM 9 NZ LYS A 1 1.548 9.558 -1.849 1.00 0.00 N ATOM 0 H1 LYS A 1 4.823 6.674 -0.516 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.358 5.080 -0.752 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.476 6.358 -0.736 1.00 0.00 H new ATOM 0 HA LYS A 1 4.421 5.794 -2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.188 8.281 -1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.391 8.046 -3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.864 8.453 -4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.759 7.257 -4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.907 9.690 -2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.375 10.040 -3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.430 8.690 -3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.148 7.642 -2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.601 9.231 -1.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.183 9.521 -1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.488 10.536 -2.197 1.00 0.00 H new ATOM 25 N TRP A 2 7.150 4.605 -2.589 1.00 0.00 N ATOM 26 CA TRP A 2 8.279 3.897 -3.262 1.00 0.00 C ATOM 27 C TRP A 2 8.099 2.381 -3.183 1.00 0.00 C ATOM 28 O TRP A 2 7.004 1.874 -3.038 1.00 0.00 O ATOM 29 CB TRP A 2 9.532 4.318 -2.494 1.00 0.00 C ATOM 30 CG TRP A 2 9.605 5.809 -2.423 1.00 0.00 C ATOM 31 CD1 TRP A 2 9.864 6.512 -1.299 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.428 6.790 -3.489 1.00 0.00 C ATOM 33 NE1 TRP A 2 9.852 7.863 -1.601 1.00 0.00 N ATOM 34 CE2 TRP A 2 9.588 8.085 -2.938 1.00 0.00 C ATOM 35 CE3 TRP A 2 9.144 6.686 -4.863 1.00 0.00 C ATOM 36 CZ2 TRP A 2 9.472 9.233 -3.723 1.00 0.00 C ATOM 37 CZ3 TRP A 2 9.027 7.840 -5.655 1.00 0.00 C ATOM 38 CH2 TRP A 2 9.189 9.111 -5.086 1.00 0.00 C ATOM 0 H TRP A 2 6.953 4.300 -1.636 1.00 0.00 H new ATOM 0 HA TRP A 2 8.336 4.152 -4.320 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.512 3.897 -1.489 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.421 3.924 -2.987 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.050 6.089 -0.323 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.018 8.604 -0.919 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.015 5.712 -5.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 9.600 10.210 -3.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.811 7.748 -6.709 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.095 9.994 -5.700 1.00 0.00 H new ATOM 49 N LYS A 3 9.179 1.665 -3.293 1.00 0.00 N ATOM 50 CA LYS A 3 9.117 0.172 -3.245 1.00 0.00 C ATOM 51 C LYS A 3 8.719 -0.321 -1.851 1.00 0.00 C ATOM 52 O LYS A 3 8.456 -1.489 -1.649 1.00 0.00 O ATOM 53 CB LYS A 3 10.537 -0.283 -3.584 1.00 0.00 C ATOM 54 CG LYS A 3 11.452 -0.008 -2.388 1.00 0.00 C ATOM 55 CD LYS A 3 12.914 -0.044 -2.839 1.00 0.00 C ATOM 56 CE LYS A 3 13.440 1.386 -2.987 1.00 0.00 C ATOM 57 NZ LYS A 3 14.886 1.234 -3.316 1.00 0.00 N ATOM 0 H LYS A 3 10.115 2.051 -3.416 1.00 0.00 H new ATOM 0 HA LYS A 3 8.372 -0.226 -3.934 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.543 -1.346 -3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.901 0.246 -4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.219 0.965 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.283 -0.752 -1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.516 -0.591 -2.113 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.000 -0.574 -3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.910 1.922 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.302 1.954 -2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.316 2.174 -3.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.366 0.727 -2.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.986 0.695 -4.200 1.00 0.00 H new ATOM 71 N LEU A 4 8.675 0.555 -0.892 1.00 0.00 N ATOM 72 CA LEU A 4 8.296 0.128 0.488 1.00 0.00 C ATOM 73 C LEU A 4 6.855 -0.371 0.510 1.00 0.00 C ATOM 74 O LEU A 4 6.586 -1.557 0.509 1.00 0.00 O ATOM 75 CB LEU A 4 8.442 1.386 1.349 1.00 0.00 C ATOM 76 CG LEU A 4 7.851 1.132 2.739 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.882 0.413 3.613 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.478 2.469 3.385 1.00 0.00 C ATOM 0 H LEU A 4 8.884 1.548 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 4 8.920 -0.689 0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.494 1.659 1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.932 2.224 0.874 1.00 0.00 H new ATOM 0 HG LEU A 4 6.961 0.510 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.459 0.233 4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.148 -0.539 3.154 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.774 1.032 3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.057 2.290 4.374 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.369 3.090 3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.742 2.980 2.765 1.00 0.00 H new ATOM 90 N PHE A 5 5.936 0.535 0.539 1.00 0.00 N ATOM 91 CA PHE A 5 4.498 0.161 0.570 1.00 0.00 C ATOM 92 C PHE A 5 4.186 -0.884 -0.499 1.00 0.00 C ATOM 93 O PHE A 5 3.254 -1.655 -0.386 1.00 0.00 O ATOM 94 CB PHE A 5 3.772 1.464 0.264 1.00 0.00 C ATOM 95 CG PHE A 5 3.261 2.076 1.544 1.00 0.00 C ATOM 96 CD1 PHE A 5 2.474 1.317 2.417 1.00 0.00 C ATOM 97 CD2 PHE A 5 3.581 3.402 1.859 1.00 0.00 C ATOM 98 CE1 PHE A 5 2.004 1.886 3.606 1.00 0.00 C ATOM 99 CE2 PHE A 5 3.110 3.971 3.047 1.00 0.00 C ATOM 100 CZ PHE A 5 2.322 3.211 3.922 1.00 0.00 C ATOM 0 H PHE A 5 6.117 1.539 0.543 1.00 0.00 H new ATOM 0 HA PHE A 5 4.202 -0.277 1.523 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.447 2.158 -0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.942 1.277 -0.417 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.230 0.294 2.174 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.191 3.985 1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.395 1.302 4.280 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.353 4.995 3.290 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.960 3.649 4.841 1.00 0.00 H new ATOM 110 N LYS A 6 4.957 -0.899 -1.538 1.00 0.00 N ATOM 111 CA LYS A 6 4.722 -1.874 -2.641 1.00 0.00 C ATOM 112 C LYS A 6 4.913 -3.311 -2.152 1.00 0.00 C ATOM 113 O LYS A 6 4.619 -4.258 -2.854 1.00 0.00 O ATOM 114 CB LYS A 6 5.764 -1.522 -3.701 1.00 0.00 C ATOM 115 CG LYS A 6 5.066 -0.924 -4.923 1.00 0.00 C ATOM 116 CD LYS A 6 5.868 -1.256 -6.183 1.00 0.00 C ATOM 117 CE LYS A 6 5.093 -2.270 -7.027 1.00 0.00 C ATOM 118 NZ LYS A 6 4.162 -1.451 -7.851 1.00 0.00 N ATOM 0 H LYS A 6 5.750 -0.274 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 6 3.704 -1.816 -3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.484 -0.811 -3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.322 -2.413 -3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.055 -1.321 -5.008 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.976 0.156 -4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.050 -0.350 -6.760 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.842 -1.662 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.764 -2.857 -7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.548 -2.974 -6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.594 -2.076 -8.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.531 -0.909 -7.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.709 -0.795 -8.445 1.00 0.00 H new ATOM 132 N LYS A 7 5.402 -3.484 -0.958 1.00 0.00 N ATOM 133 CA LYS A 7 5.609 -4.866 -0.433 1.00 0.00 C ATOM 134 C LYS A 7 5.205 -4.954 1.043 1.00 0.00 C ATOM 135 O LYS A 7 5.340 -5.988 1.668 1.00 0.00 O ATOM 136 CB LYS A 7 7.108 -5.130 -0.590 1.00 0.00 C ATOM 137 CG LYS A 7 7.563 -4.709 -1.989 1.00 0.00 C ATOM 138 CD LYS A 7 8.993 -5.200 -2.229 1.00 0.00 C ATOM 139 CE LYS A 7 9.378 -4.960 -3.690 1.00 0.00 C ATOM 140 NZ LYS A 7 8.903 -6.171 -4.417 1.00 0.00 N ATOM 0 H LYS A 7 5.668 -2.732 -0.322 1.00 0.00 H new ATOM 0 HA LYS A 7 5.002 -5.597 -0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.665 -4.577 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.319 -6.188 -0.431 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.893 -5.125 -2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.518 -3.624 -2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.684 -4.676 -1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.069 -6.261 -1.992 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.908 -4.057 -4.079 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.455 -4.831 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.847 -5.965 -5.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.568 -6.955 -4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.962 -6.440 -4.066 1.00 0.00 H new ATOM 154 N ILE A 8 4.710 -3.885 1.606 1.00 0.00 N ATOM 155 CA ILE A 8 4.300 -3.919 3.041 1.00 0.00 C ATOM 156 C ILE A 8 2.866 -4.444 3.166 1.00 0.00 C ATOM 157 O ILE A 8 2.570 -5.286 3.992 1.00 0.00 O ATOM 158 CB ILE A 8 4.386 -2.465 3.509 1.00 0.00 C ATOM 159 CG1 ILE A 8 5.849 -2.016 3.510 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.819 -2.347 4.925 1.00 0.00 C ATOM 161 CD1 ILE A 8 6.633 -2.852 4.524 1.00 0.00 C ATOM 0 H ILE A 8 4.572 -2.990 1.136 1.00 0.00 H new ATOM 0 HA ILE A 8 4.931 -4.576 3.639 1.00 0.00 H new ATOM 0 HB ILE A 8 3.810 -1.833 2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.278 -2.133 2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.917 -0.958 3.764 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.881 -1.311 5.257 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.777 -2.667 4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.394 -2.979 5.601 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.676 -2.535 4.528 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.208 -2.712 5.518 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.575 -3.905 4.250 1.00 0.00 H new ATOM 173 N GLY A 9 1.977 -3.955 2.347 1.00 0.00 N ATOM 174 CA GLY A 9 0.563 -4.423 2.409 1.00 0.00 C ATOM 175 C GLY A 9 -0.067 -4.301 1.023 1.00 0.00 C ATOM 176 O GLY A 9 -1.239 -4.015 0.885 1.00 0.00 O ATOM 0 H GLY A 9 2.169 -3.250 1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.524 -5.458 2.749 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.002 -3.829 3.130 1.00 0.00 H new ATOM 180 N ILE A 10 0.702 -4.521 -0.008 1.00 0.00 N ATOM 181 CA ILE A 10 0.150 -4.422 -1.388 1.00 0.00 C ATOM 182 C ILE A 10 -1.177 -5.162 -1.460 1.00 0.00 C ATOM 183 O ILE A 10 -2.086 -4.779 -2.169 1.00 0.00 O ATOM 184 CB ILE A 10 1.185 -5.102 -2.276 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.603 -5.310 -3.677 1.00 0.00 C ATOM 186 CG2 ILE A 10 1.545 -6.454 -1.666 1.00 0.00 C ATOM 187 CD1 ILE A 10 1.739 -5.562 -4.670 1.00 0.00 C ATOM 0 H ILE A 10 1.691 -4.766 0.046 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.033 -3.392 -1.694 1.00 0.00 H new ATOM 0 HB ILE A 10 2.076 -4.479 -2.349 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.086 -6.155 -3.674 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.030 -4.433 -3.978 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.285 -6.951 -2.293 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.956 -6.305 -0.668 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.651 -7.074 -1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.324 -5.710 -5.667 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.411 -4.704 -4.680 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.293 -6.452 -4.371 1.00 0.00 H new ATOM 199 N GLY A 11 -1.292 -6.211 -0.711 1.00 0.00 N ATOM 200 CA GLY A 11 -2.564 -6.985 -0.702 1.00 0.00 C ATOM 201 C GLY A 11 -3.587 -6.175 0.060 1.00 0.00 C ATOM 202 O GLY A 11 -4.742 -6.079 -0.306 1.00 0.00 O ATOM 0 H GLY A 11 -0.560 -6.572 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.905 -7.172 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.417 -7.957 -0.231 1.00 0.00 H new ATOM 206 N LYS A 12 -3.141 -5.563 1.104 1.00 0.00 N ATOM 207 CA LYS A 12 -4.041 -4.702 1.914 1.00 0.00 C ATOM 208 C LYS A 12 -4.171 -3.345 1.223 1.00 0.00 C ATOM 209 O LYS A 12 -4.966 -2.509 1.604 1.00 0.00 O ATOM 210 CB LYS A 12 -3.344 -4.557 3.263 1.00 0.00 C ATOM 211 CG LYS A 12 -3.784 -5.688 4.191 1.00 0.00 C ATOM 212 CD LYS A 12 -2.829 -5.766 5.381 1.00 0.00 C ATOM 213 CE LYS A 12 -1.842 -6.913 5.166 1.00 0.00 C ATOM 214 NZ LYS A 12 -1.130 -7.058 6.467 1.00 0.00 N ATOM 0 H LYS A 12 -2.180 -5.619 1.441 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.043 -5.115 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.262 -4.582 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.588 -3.592 3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.802 -5.513 4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.789 -6.635 3.652 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.291 -4.825 5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.390 -5.923 6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.359 -7.833 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.146 -6.688 4.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.434 -7.828 6.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.641 -6.169 6.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.817 -7.278 7.216 1.00 0.00 H new ATOM 228 N PHE A 13 -3.386 -3.133 0.200 1.00 0.00 N ATOM 229 CA PHE A 13 -3.436 -1.845 -0.543 1.00 0.00 C ATOM 230 C PHE A 13 -4.738 -1.750 -1.324 1.00 0.00 C ATOM 231 O PHE A 13 -5.255 -0.681 -1.575 1.00 0.00 O ATOM 232 CB PHE A 13 -2.245 -1.903 -1.501 1.00 0.00 C ATOM 233 CG PHE A 13 -1.327 -0.734 -1.244 1.00 0.00 C ATOM 234 CD1 PHE A 13 -0.788 -0.535 0.032 1.00 0.00 C ATOM 235 CD2 PHE A 13 -1.018 0.151 -2.282 1.00 0.00 C ATOM 236 CE1 PHE A 13 0.062 0.552 0.269 1.00 0.00 C ATOM 237 CE2 PHE A 13 -0.168 1.238 -2.045 1.00 0.00 C ATOM 238 CZ PHE A 13 0.371 1.439 -0.770 1.00 0.00 C ATOM 0 H PHE A 13 -2.706 -3.806 -0.154 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.391 -0.978 0.117 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.703 -2.839 -1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.595 -1.883 -2.533 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.027 -1.219 0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.435 -0.004 -3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.479 0.707 1.253 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.071 1.921 -2.846 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.026 2.278 -0.587 1.00 0.00 H new ATOM 248 N LEU A 14 -5.267 -2.868 -1.705 1.00 0.00 N ATOM 249 CA LEU A 14 -6.540 -2.863 -2.471 1.00 0.00 C ATOM 250 C LEU A 14 -7.689 -2.518 -1.545 1.00 0.00 C ATOM 251 O LEU A 14 -8.701 -1.991 -1.960 1.00 0.00 O ATOM 252 CB LEU A 14 -6.656 -4.274 -3.052 1.00 0.00 C ATOM 253 CG LEU A 14 -6.069 -4.318 -4.480 1.00 0.00 C ATOM 254 CD1 LEU A 14 -5.098 -3.147 -4.714 1.00 0.00 C ATOM 255 CD2 LEU A 14 -5.317 -5.638 -4.671 1.00 0.00 C ATOM 0 H LEU A 14 -4.874 -3.791 -1.520 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.564 -2.119 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.128 -4.982 -2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.702 -4.581 -3.072 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.888 -4.238 -5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.699 -3.202 -5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.628 -2.203 -4.583 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.278 -3.205 -3.998 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.900 -5.677 -5.677 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.511 -5.706 -3.941 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.005 -6.472 -4.531 1.00 0.00 H new ATOM 267 N HIS A 15 -7.519 -2.753 -0.286 1.00 0.00 N ATOM 268 CA HIS A 15 -8.584 -2.370 0.669 1.00 0.00 C ATOM 269 C HIS A 15 -8.488 -0.866 0.879 1.00 0.00 C ATOM 270 O HIS A 15 -9.428 -0.216 1.288 1.00 0.00 O ATOM 271 CB HIS A 15 -8.291 -3.142 1.956 1.00 0.00 C ATOM 272 CG HIS A 15 -8.153 -4.604 1.636 1.00 0.00 C ATOM 273 ND1 HIS A 15 -9.147 -5.524 1.928 1.00 0.00 N ATOM 274 CD2 HIS A 15 -7.142 -5.317 1.043 1.00 0.00 C ATOM 275 CE1 HIS A 15 -8.717 -6.730 1.513 1.00 0.00 C ATOM 276 NE2 HIS A 15 -7.501 -6.660 0.967 1.00 0.00 N ATOM 0 H HIS A 15 -6.695 -3.191 0.125 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.591 -2.603 0.323 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.376 -2.770 2.416 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -9.095 -2.990 2.676 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.210 -4.900 0.689 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.286 -7.643 1.610 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.952 -7.426 0.577 1.00 0.00 H new ATOM 284 N SER A 16 -7.357 -0.308 0.551 1.00 0.00 N ATOM 285 CA SER A 16 -7.185 1.160 0.672 1.00 0.00 C ATOM 286 C SER A 16 -7.817 1.806 -0.550 1.00 0.00 C ATOM 287 O SER A 16 -8.456 2.836 -0.470 1.00 0.00 O ATOM 288 CB SER A 16 -5.677 1.399 0.699 1.00 0.00 C ATOM 289 OG SER A 16 -5.379 2.398 1.665 1.00 0.00 O ATOM 0 H SER A 16 -6.541 -0.811 0.202 1.00 0.00 H new ATOM 0 HA SER A 16 -7.653 1.579 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.154 0.474 0.942 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.329 1.713 -0.285 1.00 0.00 H new ATOM 0 HG SER A 16 -4.412 2.554 1.687 1.00 0.00 H new ATOM 295 N ALA A 17 -7.667 1.179 -1.681 1.00 0.00 N ATOM 296 CA ALA A 17 -8.290 1.729 -2.912 1.00 0.00 C ATOM 297 C ALA A 17 -9.806 1.708 -2.742 1.00 0.00 C ATOM 298 O ALA A 17 -10.535 2.397 -3.428 1.00 0.00 O ATOM 299 CB ALA A 17 -7.851 0.797 -4.044 1.00 0.00 C ATOM 0 H ALA A 17 -7.142 0.313 -1.805 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.993 2.757 -3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.276 1.144 -4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.763 0.797 -4.114 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.201 -0.215 -3.839 1.00 0.00 H new ATOM 305 N LYS A 18 -10.282 0.924 -1.815 1.00 0.00 N ATOM 306 CA LYS A 18 -11.749 0.855 -1.573 1.00 0.00 C ATOM 307 C LYS A 18 -12.208 2.114 -0.845 1.00 0.00 C ATOM 308 O LYS A 18 -13.339 2.544 -0.962 1.00 0.00 O ATOM 309 CB LYS A 18 -11.946 -0.376 -0.690 1.00 0.00 C ATOM 310 CG LYS A 18 -13.191 -1.143 -1.138 1.00 0.00 C ATOM 311 CD LYS A 18 -12.781 -2.536 -1.621 1.00 0.00 C ATOM 312 CE LYS A 18 -12.619 -2.519 -3.142 1.00 0.00 C ATOM 313 NZ LYS A 18 -11.167 -2.758 -3.377 1.00 0.00 N ATOM 0 H LYS A 18 -9.716 0.326 -1.213 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.324 0.787 -2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.070 -1.021 -0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.049 -0.074 0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.898 -1.225 -0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.697 -0.602 -1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.846 -2.836 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.534 -3.269 -1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.227 -3.291 -3.613 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.935 -1.564 -3.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.926 -2.496 -4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.609 -2.181 -2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.952 -3.764 -3.225 1.00 0.00 H new ATOM 327 N LYS A 19 -11.328 2.705 -0.097 1.00 0.00 N ATOM 328 CA LYS A 19 -11.686 3.945 0.652 1.00 0.00 C ATOM 329 C LYS A 19 -11.633 5.152 -0.276 1.00 0.00 C ATOM 330 O LYS A 19 -12.340 6.124 -0.098 1.00 0.00 O ATOM 331 CB LYS A 19 -10.634 4.062 1.752 1.00 0.00 C ATOM 332 CG LYS A 19 -10.540 2.734 2.501 1.00 0.00 C ATOM 333 CD LYS A 19 -11.882 2.439 3.170 1.00 0.00 C ATOM 334 CE LYS A 19 -11.755 1.202 4.059 1.00 0.00 C ATOM 335 NZ LYS A 19 -13.083 1.075 4.719 1.00 0.00 N ATOM 0 H LYS A 19 -10.368 2.385 0.032 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.696 3.905 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.667 4.319 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.899 4.864 2.441 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.280 1.931 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.749 2.780 3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.198 3.295 3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.649 2.277 2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.518 0.315 3.472 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.958 1.321 4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.080 0.247 5.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.278 1.932 5.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.820 0.957 3.995 1.00 0.00 H new ATOM 349 N PHE A 20 -10.801 5.088 -1.265 1.00 0.00 N ATOM 350 CA PHE A 20 -10.691 6.223 -2.226 1.00 0.00 C ATOM 351 C PHE A 20 -11.321 5.830 -3.565 1.00 0.00 C ATOM 352 O PHE A 20 -10.698 5.176 -4.379 1.00 0.00 O ATOM 353 CB PHE A 20 -9.188 6.481 -2.396 1.00 0.00 C ATOM 354 CG PHE A 20 -8.476 6.295 -1.075 1.00 0.00 C ATOM 355 CD1 PHE A 20 -8.804 7.104 0.022 1.00 0.00 C ATOM 356 CD2 PHE A 20 -7.489 5.310 -0.948 1.00 0.00 C ATOM 357 CE1 PHE A 20 -8.144 6.925 1.244 1.00 0.00 C ATOM 358 CE2 PHE A 20 -6.831 5.131 0.274 1.00 0.00 C ATOM 359 CZ PHE A 20 -7.158 5.938 1.370 1.00 0.00 C ATOM 0 H PHE A 20 -10.186 4.297 -1.456 1.00 0.00 H new ATOM 0 HA PHE A 20 -11.209 7.113 -1.869 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -8.776 5.799 -3.139 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -9.024 7.493 -2.767 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -9.565 7.864 -0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.235 4.688 -1.794 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -8.395 7.548 2.090 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.071 4.370 0.371 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.650 5.800 2.313 1.00 0.00 H new HETATM 369 N NH2 A 21 -12.547 6.195 -3.827 1.00 0.00 N TER 372 NH2 A 21