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+ 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 7 LYS NZ :NH3+ -166:sc= -0.0579 (180deg=-0.453) USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.477) USER MOD Single : A 15 HIS : no HD1:sc= -0.857 X(o=-0.86,f=-0.46) USER MOD Single : A 16 SER OG : rot 20:sc= -0.74! USER MOD Single : A 18 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.176) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.352 0.923 0.926 1.00 0.00 N ATOM 2 CA LYS A 1 14.663 0.514 -0.333 1.00 0.00 C ATOM 3 C LYS A 1 13.863 -0.772 -0.104 1.00 0.00 C ATOM 4 O LYS A 1 14.404 -1.793 0.275 1.00 0.00 O ATOM 5 CB LYS A 1 15.787 0.279 -1.346 1.00 0.00 C ATOM 6 CG LYS A 1 15.542 1.134 -2.593 1.00 0.00 C ATOM 7 CD LYS A 1 16.404 2.397 -2.526 1.00 0.00 C ATOM 8 CE LYS A 1 17.626 2.231 -3.433 1.00 0.00 C ATOM 9 NZ LYS A 1 17.771 3.541 -4.127 1.00 0.00 N ATOM 0 H1 LYS A 1 15.891 1.796 0.759 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.645 1.090 1.670 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.001 0.168 1.228 1.00 0.00 H new ATOM 0 HA LYS A 1 13.957 1.268 -0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.749 0.533 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.830 -0.776 -1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.783 0.564 -3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.488 1.404 -2.660 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.822 3.264 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.722 2.579 -1.499 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.518 1.990 -2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.481 1.420 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.589 3.506 -4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.910 3.740 -4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.915 4.293 -3.423 1.00 0.00 H new ATOM 25 N TRP A 2 12.578 -0.728 -0.335 1.00 0.00 N ATOM 26 CA TRP A 2 11.734 -1.942 -0.137 1.00 0.00 C ATOM 27 C TRP A 2 10.775 -2.104 -1.318 1.00 0.00 C ATOM 28 O TRP A 2 10.942 -1.493 -2.355 1.00 0.00 O ATOM 29 CB TRP A 2 10.952 -1.677 1.153 1.00 0.00 C ATOM 30 CG TRP A 2 11.165 -2.784 2.144 1.00 0.00 C ATOM 31 CD1 TRP A 2 11.718 -3.994 1.881 1.00 0.00 C ATOM 32 CD2 TRP A 2 10.826 -2.793 3.560 1.00 0.00 C ATOM 33 NE1 TRP A 2 11.742 -4.738 3.048 1.00 0.00 N ATOM 34 CE2 TRP A 2 11.202 -4.041 4.111 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.235 -1.846 4.411 1.00 0.00 C ATOM 36 CZ2 TRP A 2 10.999 -4.337 5.459 1.00 0.00 C ATOM 37 CZ3 TRP A 2 10.028 -2.138 5.768 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.409 -3.382 6.292 1.00 0.00 C ATOM 0 H TRP A 2 12.075 0.100 -0.654 1.00 0.00 H new ATOM 0 HA TRP A 2 12.326 -2.855 -0.072 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.269 -0.729 1.587 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.890 -1.585 0.927 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.080 -4.323 0.918 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.113 -5.686 3.115 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.937 -0.885 4.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.295 -5.297 5.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.573 -1.401 6.412 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.247 -3.602 7.337 1.00 0.00 H new ATOM 49 N LYS A 3 9.777 -2.927 -1.170 1.00 0.00 N ATOM 50 CA LYS A 3 8.808 -3.136 -2.288 1.00 0.00 C ATOM 51 C LYS A 3 7.700 -2.085 -2.263 1.00 0.00 C ATOM 52 O LYS A 3 7.197 -1.667 -3.287 1.00 0.00 O ATOM 53 CB LYS A 3 8.218 -4.524 -2.051 1.00 0.00 C ATOM 54 CG LYS A 3 9.338 -5.564 -2.010 1.00 0.00 C ATOM 55 CD LYS A 3 8.890 -6.754 -1.160 1.00 0.00 C ATOM 56 CE LYS A 3 10.117 -7.442 -0.551 1.00 0.00 C ATOM 57 NZ LYS A 3 10.191 -8.787 -1.197 1.00 0.00 N ATOM 0 H LYS A 3 9.587 -3.466 -0.325 1.00 0.00 H new ATOM 0 HA LYS A 3 9.297 -3.050 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.662 -4.538 -1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.511 -4.769 -2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.581 -5.894 -3.020 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.244 -5.124 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.220 -6.417 -0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.331 -7.461 -1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.023 -6.866 -0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.018 -7.532 0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.010 -9.307 -0.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.321 -9.318 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.294 -8.673 -2.226 1.00 0.00 H new ATOM 71 N LEU A 4 7.307 -1.675 -1.100 1.00 0.00 N ATOM 72 CA LEU A 4 6.212 -0.667 -0.986 1.00 0.00 C ATOM 73 C LEU A 4 6.597 0.647 -1.668 1.00 0.00 C ATOM 74 O LEU A 4 5.767 1.503 -1.898 1.00 0.00 O ATOM 75 CB LEU A 4 6.023 -0.463 0.514 1.00 0.00 C ATOM 76 CG LEU A 4 7.316 0.076 1.123 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.082 1.500 1.630 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.736 -0.822 2.290 1.00 0.00 C ATOM 0 H LEU A 4 7.695 -1.993 -0.212 1.00 0.00 H new ATOM 0 HA LEU A 4 5.298 -1.004 -1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.205 0.234 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.751 -1.406 0.988 1.00 0.00 H new ATOM 0 HG LEU A 4 8.103 0.085 0.369 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.003 1.887 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.778 2.137 0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.298 1.492 2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.659 -0.441 2.728 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.951 -0.828 3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.898 -1.837 1.928 1.00 0.00 H new ATOM 90 N PHE A 5 7.843 0.813 -1.998 1.00 0.00 N ATOM 91 CA PHE A 5 8.268 2.074 -2.670 1.00 0.00 C ATOM 92 C PHE A 5 7.998 1.976 -4.165 1.00 0.00 C ATOM 93 O PHE A 5 7.704 2.952 -4.826 1.00 0.00 O ATOM 94 CB PHE A 5 9.766 2.196 -2.392 1.00 0.00 C ATOM 95 CG PHE A 5 9.995 3.217 -1.303 1.00 0.00 C ATOM 96 CD1 PHE A 5 9.975 2.823 0.041 1.00 0.00 C ATOM 97 CD2 PHE A 5 10.230 4.557 -1.636 1.00 0.00 C ATOM 98 CE1 PHE A 5 10.189 3.769 1.051 1.00 0.00 C ATOM 99 CE2 PHE A 5 10.443 5.503 -0.625 1.00 0.00 C ATOM 100 CZ PHE A 5 10.423 5.108 0.718 1.00 0.00 C ATOM 0 H PHE A 5 8.586 0.134 -1.834 1.00 0.00 H new ATOM 0 HA PHE A 5 7.725 2.945 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.170 1.230 -2.090 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.292 2.492 -3.299 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.795 1.790 0.298 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.247 4.861 -2.672 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.173 3.465 2.087 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.623 6.537 -0.881 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.588 5.837 1.497 1.00 0.00 H new ATOM 110 N LYS A 6 8.075 0.798 -4.692 1.00 0.00 N ATOM 111 CA LYS A 6 7.803 0.611 -6.142 1.00 0.00 C ATOM 112 C LYS A 6 6.291 0.518 -6.367 1.00 0.00 C ATOM 113 O LYS A 6 5.827 0.262 -7.461 1.00 0.00 O ATOM 114 CB LYS A 6 8.490 -0.706 -6.510 1.00 0.00 C ATOM 115 CG LYS A 6 9.962 -0.438 -6.822 1.00 0.00 C ATOM 116 CD LYS A 6 10.844 -1.086 -5.751 1.00 0.00 C ATOM 117 CE LYS A 6 12.208 -0.394 -5.733 1.00 0.00 C ATOM 118 NZ LYS A 6 13.187 -1.454 -6.102 1.00 0.00 N ATOM 0 H LYS A 6 8.316 -0.052 -4.183 1.00 0.00 H new ATOM 0 HA LYS A 6 8.172 1.436 -6.751 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.404 -1.416 -5.688 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.000 -1.157 -7.373 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.214 -0.837 -7.804 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.146 0.636 -6.858 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.369 -1.004 -4.774 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.965 -2.149 -5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.239 0.434 -6.441 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.427 0.019 -4.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.146 -1.053 -6.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.141 -2.226 -5.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.958 -1.824 -7.047 1.00 0.00 H new ATOM 132 N LYS A 7 5.521 0.723 -5.330 1.00 0.00 N ATOM 133 CA LYS A 7 4.041 0.647 -5.468 1.00 0.00 C ATOM 134 C LYS A 7 3.370 1.473 -4.366 1.00 0.00 C ATOM 135 O LYS A 7 2.246 1.215 -3.991 1.00 0.00 O ATOM 136 CB LYS A 7 3.706 -0.837 -5.302 1.00 0.00 C ATOM 137 CG LYS A 7 3.005 -1.350 -6.562 1.00 0.00 C ATOM 138 CD LYS A 7 1.991 -2.432 -6.180 1.00 0.00 C ATOM 139 CE LYS A 7 2.656 -3.808 -6.257 1.00 0.00 C ATOM 140 NZ LYS A 7 2.612 -4.333 -4.865 1.00 0.00 N ATOM 0 H LYS A 7 5.857 0.940 -4.392 1.00 0.00 H new ATOM 0 HA LYS A 7 3.691 1.040 -6.422 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.617 -1.408 -5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.064 -0.980 -4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.501 -0.528 -7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.738 -1.754 -7.260 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.616 -2.254 -5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.133 -2.394 -6.851 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.124 -4.466 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.682 -3.732 -6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.248 -5.152 -4.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.917 -3.590 -4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.641 -4.624 -4.634 1.00 0.00 H new ATOM 154 N ILE A 8 4.044 2.467 -3.846 1.00 0.00 N ATOM 155 CA ILE A 8 3.425 3.297 -2.770 1.00 0.00 C ATOM 156 C ILE A 8 2.007 3.692 -3.180 1.00 0.00 C ATOM 157 O ILE A 8 1.162 3.969 -2.352 1.00 0.00 O ATOM 158 CB ILE A 8 4.310 4.538 -2.645 1.00 0.00 C ATOM 159 CG1 ILE A 8 5.731 4.121 -2.253 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.733 5.459 -1.568 1.00 0.00 C ATOM 161 CD1 ILE A 8 6.585 5.371 -2.035 1.00 0.00 C ATOM 0 H ILE A 8 4.989 2.738 -4.118 1.00 0.00 H new ATOM 0 HA ILE A 8 3.357 2.761 -1.824 1.00 0.00 H new ATOM 0 HB ILE A 8 4.341 5.062 -3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.708 3.520 -1.344 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.168 3.500 -3.035 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.360 6.346 -1.474 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.722 5.757 -1.847 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.706 4.931 -0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.597 5.076 -1.756 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.618 5.954 -2.955 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.150 5.974 -1.238 1.00 0.00 H new ATOM 173 N GLY A 9 1.742 3.711 -4.455 1.00 0.00 N ATOM 174 CA GLY A 9 0.376 4.077 -4.926 1.00 0.00 C ATOM 175 C GLY A 9 -0.608 3.003 -4.465 1.00 0.00 C ATOM 176 O GLY A 9 -1.805 3.208 -4.439 1.00 0.00 O ATOM 0 H GLY A 9 2.411 3.489 -5.192 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.087 5.050 -4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.361 4.161 -6.013 1.00 0.00 H new ATOM 180 N ILE A 10 -0.103 1.859 -4.097 1.00 0.00 N ATOM 181 CA ILE A 10 -0.993 0.761 -3.630 1.00 0.00 C ATOM 182 C ILE A 10 -1.660 1.152 -2.314 1.00 0.00 C ATOM 183 O ILE A 10 -2.723 0.675 -1.973 1.00 0.00 O ATOM 184 CB ILE A 10 -0.062 -0.415 -3.402 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.876 -1.664 -3.046 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.861 -0.059 -2.244 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.075 -2.810 -2.689 1.00 0.00 C ATOM 0 H ILE A 10 0.892 1.637 -4.100 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.785 0.537 -4.345 1.00 0.00 H new ATOM 0 HB ILE A 10 0.515 -0.623 -4.303 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.538 -1.452 -2.207 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.508 -1.951 -3.886 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.544 -0.887 -2.055 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.434 0.834 -2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.267 0.132 -1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.504 -3.698 -2.436 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.719 -3.027 -3.541 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.688 -2.521 -1.835 1.00 0.00 H new ATOM 199 N GLY A 11 -1.035 2.016 -1.576 1.00 0.00 N ATOM 200 CA GLY A 11 -1.620 2.451 -0.278 1.00 0.00 C ATOM 201 C GLY A 11 -3.071 2.822 -0.507 1.00 0.00 C ATOM 202 O GLY A 11 -3.920 2.684 0.352 1.00 0.00 O ATOM 0 H GLY A 11 -0.140 2.444 -1.813 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.545 1.651 0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.069 3.303 0.120 1.00 0.00 H new ATOM 206 N LYS A 12 -3.344 3.279 -1.680 1.00 0.00 N ATOM 207 CA LYS A 12 -4.741 3.666 -2.041 1.00 0.00 C ATOM 208 C LYS A 12 -5.491 2.430 -2.521 1.00 0.00 C ATOM 209 O LYS A 12 -6.698 2.336 -2.443 1.00 0.00 O ATOM 210 CB LYS A 12 -4.599 4.690 -3.167 1.00 0.00 C ATOM 211 CG LYS A 12 -5.872 5.534 -3.257 1.00 0.00 C ATOM 212 CD LYS A 12 -5.564 6.970 -2.827 1.00 0.00 C ATOM 213 CE LYS A 12 -5.709 7.906 -4.030 1.00 0.00 C ATOM 214 NZ LYS A 12 -4.655 7.468 -4.986 1.00 0.00 N ATOM 0 H LYS A 12 -2.658 3.407 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.297 4.082 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.738 5.332 -2.982 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.420 4.181 -4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.257 5.523 -4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.648 5.111 -2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.243 7.276 -2.031 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.553 7.031 -2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.702 7.828 -4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.571 8.947 -3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.372 8.271 -5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.829 7.122 -4.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.026 6.704 -5.586 1.00 0.00 H new ATOM 228 N PHE A 13 -4.761 1.476 -3.002 1.00 0.00 N ATOM 229 CA PHE A 13 -5.376 0.213 -3.483 1.00 0.00 C ATOM 230 C PHE A 13 -6.088 -0.470 -2.333 1.00 0.00 C ATOM 231 O PHE A 13 -7.203 -0.938 -2.454 1.00 0.00 O ATOM 232 CB PHE A 13 -4.195 -0.634 -3.944 1.00 0.00 C ATOM 233 CG PHE A 13 -4.657 -1.656 -4.949 1.00 0.00 C ATOM 234 CD1 PHE A 13 -4.870 -1.281 -6.279 1.00 0.00 C ATOM 235 CD2 PHE A 13 -4.871 -2.979 -4.549 1.00 0.00 C ATOM 236 CE1 PHE A 13 -5.299 -2.232 -7.213 1.00 0.00 C ATOM 237 CE2 PHE A 13 -5.300 -3.930 -5.482 1.00 0.00 C ATOM 238 CZ PHE A 13 -5.514 -3.556 -6.814 1.00 0.00 C ATOM 0 H PHE A 13 -3.745 1.515 -3.085 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.107 0.371 -4.276 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.430 0.004 -4.387 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.739 -1.133 -3.089 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.704 -0.259 -6.586 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.705 -3.266 -3.521 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.464 -1.944 -8.241 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.466 -4.952 -5.174 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.845 -4.290 -7.534 1.00 0.00 H new ATOM 248 N LEU A 14 -5.441 -0.523 -1.218 1.00 0.00 N ATOM 249 CA LEU A 14 -6.066 -1.173 -0.036 1.00 0.00 C ATOM 250 C LEU A 14 -7.301 -0.391 0.380 1.00 0.00 C ATOM 251 O LEU A 14 -8.217 -0.925 0.974 1.00 0.00 O ATOM 252 CB LEU A 14 -5.001 -1.168 1.063 1.00 0.00 C ATOM 253 CG LEU A 14 -5.132 -2.442 1.905 1.00 0.00 C ATOM 254 CD1 LEU A 14 -5.229 -3.659 0.982 1.00 0.00 C ATOM 255 CD2 LEU A 14 -3.905 -2.588 2.807 1.00 0.00 C ATOM 0 H LEU A 14 -4.505 -0.146 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.390 -2.192 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.006 -1.112 0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.119 -0.288 1.695 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.031 -2.377 2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.322 -4.564 1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.103 -3.559 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.331 -3.722 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.999 -3.494 3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.007 -2.651 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.834 -1.723 3.467 1.00 0.00 H new ATOM 267 N HIS A 15 -7.356 0.860 0.039 1.00 0.00 N ATOM 268 CA HIS A 15 -8.565 1.654 0.381 1.00 0.00 C ATOM 269 C HIS A 15 -9.689 1.186 -0.519 1.00 0.00 C ATOM 270 O HIS A 15 -10.852 1.256 -0.181 1.00 0.00 O ATOM 271 CB HIS A 15 -8.209 3.114 0.107 1.00 0.00 C ATOM 272 CG HIS A 15 -7.392 3.653 1.245 1.00 0.00 C ATOM 273 ND1 HIS A 15 -7.668 3.338 2.566 1.00 0.00 N ATOM 274 CD2 HIS A 15 -6.302 4.487 1.278 1.00 0.00 C ATOM 275 CE1 HIS A 15 -6.762 3.974 3.332 1.00 0.00 C ATOM 276 NE2 HIS A 15 -5.907 4.688 2.596 1.00 0.00 N ATOM 0 H HIS A 15 -6.623 1.366 -0.458 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.879 1.538 1.418 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.650 3.194 -0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -9.117 3.704 -0.014 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.824 4.921 0.412 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.731 3.914 4.410 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -5.130 5.259 2.929 1.00 0.00 H new ATOM 284 N SER A 16 -9.335 0.667 -1.652 1.00 0.00 N ATOM 285 CA SER A 16 -10.365 0.137 -2.573 1.00 0.00 C ATOM 286 C SER A 16 -10.744 -1.250 -2.082 1.00 0.00 C ATOM 287 O SER A 16 -11.854 -1.713 -2.252 1.00 0.00 O ATOM 288 CB SER A 16 -9.689 0.065 -3.938 1.00 0.00 C ATOM 289 OG SER A 16 -10.446 -0.780 -4.793 1.00 0.00 O ATOM 0 H SER A 16 -8.373 0.586 -1.982 1.00 0.00 H new ATOM 0 HA SER A 16 -11.267 0.747 -2.624 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.610 1.062 -4.370 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.674 -0.319 -3.834 1.00 0.00 H new ATOM 0 HG SER A 16 -11.357 -0.869 -4.442 1.00 0.00 H new ATOM 295 N ALA A 17 -9.812 -1.901 -1.448 1.00 0.00 N ATOM 296 CA ALA A 17 -10.082 -3.256 -0.904 1.00 0.00 C ATOM 297 C ALA A 17 -11.125 -3.155 0.202 1.00 0.00 C ATOM 298 O ALA A 17 -11.887 -4.071 0.440 1.00 0.00 O ATOM 299 CB ALA A 17 -8.742 -3.739 -0.349 1.00 0.00 C ATOM 0 H ALA A 17 -8.869 -1.549 -1.283 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.470 -3.944 -1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.861 -4.737 0.072 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.005 -3.769 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.403 -3.055 0.429 1.00 0.00 H new ATOM 305 N LYS A 18 -11.172 -2.038 0.868 1.00 0.00 N ATOM 306 CA LYS A 18 -12.181 -1.865 1.952 1.00 0.00 C ATOM 307 C LYS A 18 -13.576 -1.780 1.331 1.00 0.00 C ATOM 308 O LYS A 18 -14.569 -2.131 1.937 1.00 0.00 O ATOM 309 CB LYS A 18 -11.794 -0.556 2.668 1.00 0.00 C ATOM 310 CG LYS A 18 -12.610 0.622 2.114 1.00 0.00 C ATOM 311 CD LYS A 18 -12.201 1.916 2.818 1.00 0.00 C ATOM 312 CE LYS A 18 -12.327 3.087 1.839 1.00 0.00 C ATOM 313 NZ LYS A 18 -13.791 3.344 1.716 1.00 0.00 N ATOM 0 H LYS A 18 -10.559 -1.238 0.711 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.197 -2.696 2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.969 -0.655 3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.729 -0.363 2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.447 0.715 1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.674 0.439 2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.834 2.085 3.689 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.176 1.838 3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.803 3.968 2.210 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.889 2.840 0.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.067 3.306 0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.316 2.621 2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.012 4.285 2.101 1.00 0.00 H new ATOM 327 N LYS A 19 -13.644 -1.313 0.119 1.00 0.00 N ATOM 328 CA LYS A 19 -14.963 -1.195 -0.571 1.00 0.00 C ATOM 329 C LYS A 19 -15.424 -2.562 -1.059 1.00 0.00 C ATOM 330 O LYS A 19 -16.597 -2.805 -1.259 1.00 0.00 O ATOM 331 CB LYS A 19 -14.721 -0.260 -1.757 1.00 0.00 C ATOM 332 CG LYS A 19 -14.172 1.073 -1.254 1.00 0.00 C ATOM 333 CD LYS A 19 -14.969 2.222 -1.879 1.00 0.00 C ATOM 334 CE LYS A 19 -14.082 2.982 -2.869 1.00 0.00 C ATOM 335 NZ LYS A 19 -14.193 2.234 -4.155 1.00 0.00 N ATOM 0 H LYS A 19 -12.841 -1.005 -0.429 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.738 -0.812 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.017 -0.715 -2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.651 -0.099 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.239 1.119 -0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.117 1.165 -1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.850 1.832 -2.389 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.324 2.897 -1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.416 4.013 -2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.049 3.018 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.610 2.700 -4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.861 1.258 -4.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.186 2.222 -4.465 1.00 0.00 H new ATOM 349 N PHE A 20 -14.504 -3.453 -1.251 1.00 0.00 N ATOM 350 CA PHE A 20 -14.872 -4.816 -1.730 1.00 0.00 C ATOM 351 C PHE A 20 -14.730 -5.830 -0.590 1.00 0.00 C ATOM 352 O PHE A 20 -13.654 -6.030 -0.064 1.00 0.00 O ATOM 353 CB PHE A 20 -13.881 -5.134 -2.853 1.00 0.00 C ATOM 354 CG PHE A 20 -13.665 -3.913 -3.721 1.00 0.00 C ATOM 355 CD1 PHE A 20 -14.675 -2.950 -3.852 1.00 0.00 C ATOM 356 CD2 PHE A 20 -12.453 -3.750 -4.400 1.00 0.00 C ATOM 357 CE1 PHE A 20 -14.469 -1.824 -4.660 1.00 0.00 C ATOM 358 CE2 PHE A 20 -12.247 -2.626 -5.209 1.00 0.00 C ATOM 359 CZ PHE A 20 -13.255 -1.663 -5.339 1.00 0.00 C ATOM 0 H PHE A 20 -13.507 -3.302 -1.098 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.904 -4.863 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.931 -5.460 -2.428 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.259 -5.958 -3.459 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.612 -3.076 -3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.675 -4.492 -4.300 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -15.246 -1.081 -4.759 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.311 -2.502 -5.733 1.00 0.00 H new ATOM 0 HZ PHE A 20 -13.096 -0.796 -5.963 1.00 0.00 H new HETATM 369 N NH2 A 21 -15.783 -6.484 -0.181 1.00 0.00 N TER 372 NH2 A 21