USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 167 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 14 ASN : amide:sc= -0.0298 K(o=-0.071,f=-1.2) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.0414 X(o=-0.071,f=-0.45) USER MOD Single : A 1 PHE N :NH3+ 144:sc= 0.028 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.08 K(o=0.08,f=-7.9!) 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 PHE A 1 3.231 7.982 -6.453 1.00 0.00 N ATOM 2 CA PHE A 1 3.015 6.749 -5.658 1.00 0.00 C ATOM 3 C PHE A 1 1.537 6.597 -5.329 1.00 0.00 C ATOM 4 O PHE A 1 0.864 7.581 -5.031 1.00 0.00 O ATOM 5 CB PHE A 1 3.843 6.804 -4.368 1.00 0.00 C ATOM 6 CG PHE A 1 3.676 5.599 -3.481 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.272 4.392 -3.810 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.924 5.675 -2.319 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.118 3.285 -2.999 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.767 4.571 -1.505 1.00 0.00 C ATOM 11 CZ PHE A 1 3.365 3.374 -1.845 1.00 0.00 C ATOM 0 H1 PHE A 1 4.136 8.416 -6.182 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.251 7.743 -7.465 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.457 8.653 -6.271 1.00 0.00 H new ATOM 0 HA PHE A 1 3.336 5.887 -6.243 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.896 6.907 -4.629 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.564 7.696 -3.807 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.863 4.316 -4.711 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.455 6.609 -2.047 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.587 2.350 -3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.177 4.644 -0.603 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.244 2.509 -1.210 1.00 0.00 H new ATOM 23 N ASN A 2 1.032 5.372 -5.398 1.00 0.00 N ATOM 24 CA ASN A 2 -0.371 5.112 -5.097 1.00 0.00 C ATOM 25 C ASN A 2 -0.535 4.754 -3.627 1.00 0.00 C ATOM 26 O ASN A 2 -0.605 3.577 -3.267 1.00 0.00 O ATOM 27 CB ASN A 2 -0.919 3.980 -5.971 1.00 0.00 C ATOM 28 CG ASN A 2 -2.431 3.849 -5.869 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.143 4.840 -5.680 1.00 0.00 O ATOM 30 ND2 ASN A 2 -2.931 2.629 -5.989 1.00 0.00 N ATOM 0 H ASN A 2 1.570 4.545 -5.659 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.936 6.019 -5.312 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.642 4.160 -7.010 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.455 3.039 -5.676 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.938 2.482 -5.926 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.309 1.836 -6.145 1.00 0.00 H new ATOM 37 N TRP A 3 -0.596 5.779 -2.784 1.00 0.00 N ATOM 38 CA TRP A 3 -0.750 5.594 -1.341 1.00 0.00 C ATOM 39 C TRP A 3 -2.051 4.868 -1.020 1.00 0.00 C ATOM 40 O TRP A 3 -2.202 4.281 0.050 1.00 0.00 O ATOM 41 CB TRP A 3 -0.703 6.946 -0.619 1.00 0.00 C ATOM 42 CG TRP A 3 -1.566 8.001 -1.249 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.194 8.895 -2.213 1.00 0.00 C ATOM 44 CD2 TRP A 3 -2.941 8.280 -0.953 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.254 9.704 -2.541 1.00 0.00 N ATOM 46 CE2 TRP A 3 -3.337 9.348 -1.781 1.00 0.00 C ATOM 47 CE3 TRP A 3 -3.877 7.728 -0.073 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -4.626 9.873 -1.752 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.155 8.252 -0.045 1.00 0.00 C ATOM 50 CH2 TRP A 3 -5.520 9.314 -0.880 1.00 0.00 C ATOM 0 H TRP A 3 -0.541 6.755 -3.076 1.00 0.00 H new ATOM 0 HA TRP A 3 0.079 4.980 -0.989 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.015 6.805 0.416 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.328 7.299 -0.596 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.210 8.956 -2.653 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.238 10.449 -3.237 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.606 6.906 0.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.910 10.693 -2.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.885 7.835 0.633 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.528 9.700 -0.835 1.00 0.00 H new ATOM 61 N ARG A 4 -2.976 4.894 -1.971 1.00 0.00 N ATOM 62 CA ARG A 4 -4.269 4.241 -1.814 1.00 0.00 C ATOM 63 C ARG A 4 -4.102 2.752 -1.603 1.00 0.00 C ATOM 64 O ARG A 4 -4.943 2.098 -0.991 1.00 0.00 O ATOM 65 CB ARG A 4 -5.143 4.495 -3.035 1.00 0.00 C ATOM 66 CG ARG A 4 -5.925 5.795 -2.972 1.00 0.00 C ATOM 67 CD ARG A 4 -6.615 6.091 -4.294 1.00 0.00 C ATOM 68 NE ARG A 4 -5.676 6.077 -5.417 1.00 0.00 N ATOM 69 CZ ARG A 4 -5.910 6.650 -6.597 1.00 0.00 C ATOM 70 NH1 ARG A 4 -7.056 7.290 -6.817 1.00 0.00 N ATOM 71 NH2 ARG A 4 -4.995 6.579 -7.558 1.00 0.00 N ATOM 0 H ARG A 4 -2.852 5.365 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.754 4.663 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.513 4.504 -3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.843 3.667 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.668 5.736 -2.177 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.252 6.614 -2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.399 5.353 -4.467 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.101 7.065 -4.239 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.785 5.598 -5.288 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.760 7.343 -6.081 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.230 7.727 -7.722 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.117 6.087 -7.391 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.171 7.016 -8.463 1.00 0.00 H new ATOM 85 N CYS A 5 -3.012 2.232 -2.119 1.00 0.00 N ATOM 86 CA CYS A 5 -2.691 0.823 -1.977 1.00 0.00 C ATOM 87 C CYS A 5 -2.573 0.456 -0.510 1.00 0.00 C ATOM 88 O CYS A 5 -2.949 -0.636 -0.097 1.00 0.00 O ATOM 89 CB CYS A 5 -1.374 0.507 -2.671 1.00 0.00 C ATOM 90 SG CYS A 5 -1.544 0.000 -4.410 1.00 0.00 S ATOM 0 H CYS A 5 -2.323 2.768 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.493 0.245 -2.436 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.732 1.386 -2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.869 -0.287 -2.121 1.00 0.00 H new ATOM 95 N CYS A 6 -2.092 1.401 0.280 1.00 0.00 N ATOM 96 CA CYS A 6 -1.896 1.176 1.705 1.00 0.00 C ATOM 97 C CYS A 6 -3.229 1.166 2.442 1.00 0.00 C ATOM 98 O CYS A 6 -3.307 0.772 3.604 1.00 0.00 O ATOM 99 CB CYS A 6 -0.954 2.235 2.272 1.00 0.00 C ATOM 100 SG CYS A 6 0.607 2.376 1.341 1.00 0.00 S ATOM 0 H CYS A 6 -1.829 2.333 -0.040 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.439 0.197 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.460 3.201 2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.730 1.994 3.311 1.00 0.00 H new ATOM 105 N LEU A 7 -4.280 1.588 1.757 1.00 0.00 N ATOM 106 CA LEU A 7 -5.612 1.586 2.335 1.00 0.00 C ATOM 107 C LEU A 7 -6.312 0.294 1.949 1.00 0.00 C ATOM 108 O LEU A 7 -7.366 -0.050 2.478 1.00 0.00 O ATOM 109 CB LEU A 7 -6.427 2.799 1.862 1.00 0.00 C ATOM 110 CG LEU A 7 -6.157 4.113 2.607 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.168 3.893 4.112 1.00 0.00 C ATOM 112 CD2 LEU A 7 -4.839 4.729 2.163 1.00 0.00 C ATOM 0 H LEU A 7 -4.235 1.936 0.799 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.528 1.653 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.228 2.956 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.486 2.561 1.956 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.957 4.811 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.974 4.838 4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.142 3.511 4.417 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.395 3.172 4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.671 5.659 2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.025 4.035 2.371 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.876 4.935 1.093 1.00 0.00 H new ATOM 124 N ILE A 8 -5.679 -0.433 1.039 1.00 0.00 N ATOM 125 CA ILE A 8 -6.204 -1.695 0.550 1.00 0.00 C ATOM 126 C ILE A 8 -5.324 -2.841 1.037 1.00 0.00 C ATOM 127 O ILE A 8 -4.174 -2.972 0.614 1.00 0.00 O ATOM 128 CB ILE A 8 -6.275 -1.719 -0.995 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.057 -0.508 -1.520 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.907 -3.014 -1.487 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.499 -0.457 -1.056 1.00 0.00 C ATOM 0 H ILE A 8 -4.789 -0.163 0.621 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.216 -1.811 0.938 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.257 -1.666 -1.381 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.551 0.404 -1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.037 -0.520 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.947 -3.009 -2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.310 -3.861 -1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.918 -3.100 -1.088 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.983 0.428 -1.470 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -9.023 -1.350 -1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.530 -0.412 0.033 1.00 0.00 H new ATOM 143 N PRO A 9 -5.863 -3.698 1.922 1.00 0.00 N ATOM 144 CA PRO A 9 -5.131 -4.841 2.501 1.00 0.00 C ATOM 145 C PRO A 9 -4.497 -5.767 1.458 1.00 0.00 C ATOM 146 O PRO A 9 -3.680 -6.622 1.796 1.00 0.00 O ATOM 147 CB PRO A 9 -6.210 -5.592 3.285 1.00 0.00 C ATOM 148 CG PRO A 9 -7.234 -4.559 3.606 1.00 0.00 C ATOM 149 CD PRO A 9 -7.242 -3.613 2.440 1.00 0.00 C ATOM 0 HA PRO A 9 -4.288 -4.498 3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.637 -6.402 2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.802 -6.039 4.191 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.215 -5.012 3.748 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.987 -4.038 4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.973 -3.909 1.687 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.494 -2.598 2.748 1.00 0.00 H new ATOM 157 N ALA A 10 -4.882 -5.604 0.201 1.00 0.00 N ATOM 158 CA ALA A 10 -4.343 -6.421 -0.877 1.00 0.00 C ATOM 159 C ALA A 10 -3.101 -5.784 -1.502 1.00 0.00 C ATOM 160 O ALA A 10 -2.164 -6.484 -1.878 1.00 0.00 O ATOM 161 CB ALA A 10 -5.406 -6.657 -1.939 1.00 0.00 C ATOM 0 H ALA A 10 -5.568 -4.911 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.044 -7.378 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.991 -7.269 -2.740 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.258 -7.171 -1.493 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.732 -5.700 -2.346 1.00 0.00 H new ATOM 167 N CYS A 11 -3.076 -4.455 -1.578 1.00 0.00 N ATOM 168 CA CYS A 11 -1.949 -3.754 -2.192 1.00 0.00 C ATOM 169 C CYS A 11 -0.945 -3.294 -1.136 1.00 0.00 C ATOM 170 O CYS A 11 0.233 -3.077 -1.432 1.00 0.00 O ATOM 171 CB CYS A 11 -2.447 -2.555 -3.010 1.00 0.00 C ATOM 172 SG CYS A 11 -1.303 -2.016 -4.330 1.00 0.00 S ATOM 0 H CYS A 11 -3.815 -3.846 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.443 -4.451 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.407 -2.810 -3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.624 -1.718 -2.335 1.00 0.00 H new ATOM 177 N ARG A 12 -1.417 -3.157 0.098 1.00 0.00 N ATOM 178 CA ARG A 12 -0.569 -2.731 1.207 1.00 0.00 C ATOM 179 C ARG A 12 0.544 -3.739 1.451 1.00 0.00 C ATOM 180 O ARG A 12 1.612 -3.391 1.932 1.00 0.00 O ATOM 181 CB ARG A 12 -1.405 -2.578 2.475 1.00 0.00 C ATOM 182 CG ARG A 12 -0.669 -1.901 3.622 1.00 0.00 C ATOM 183 CD ARG A 12 -1.392 -2.104 4.946 1.00 0.00 C ATOM 184 NE ARG A 12 -2.682 -1.418 4.977 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.738 -1.821 5.683 1.00 0.00 C ATOM 186 NH1 ARG A 12 -3.665 -2.916 6.434 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.866 -1.120 5.636 1.00 0.00 N ATOM 0 H ARG A 12 -2.387 -3.336 0.357 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.123 -1.771 0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.300 -2.002 2.241 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.737 -3.564 2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.342 -2.301 3.693 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.576 -0.835 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.544 -3.170 5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.767 -1.737 5.760 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.781 -0.570 4.418 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.798 -3.452 6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.476 -3.220 6.972 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.920 -0.279 5.062 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.678 -1.423 6.174 1.00 0.00 H new ATOM 201 N ARG A 13 0.270 -4.986 1.108 1.00 0.00 N ATOM 202 CA ARG A 13 1.235 -6.074 1.280 1.00 0.00 C ATOM 203 C ARG A 13 2.539 -5.795 0.533 1.00 0.00 C ATOM 204 O ARG A 13 3.623 -6.092 1.028 1.00 0.00 O ATOM 205 CB ARG A 13 0.648 -7.394 0.773 1.00 0.00 C ATOM 206 CG ARG A 13 -0.724 -7.718 1.334 1.00 0.00 C ATOM 207 CD ARG A 13 -1.317 -8.946 0.662 1.00 0.00 C ATOM 208 NE ARG A 13 -2.734 -9.113 0.978 1.00 0.00 N ATOM 209 CZ ARG A 13 -3.486 -10.120 0.533 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.958 -11.045 -0.264 1.00 0.00 N ATOM 211 NH2 ARG A 13 -4.767 -10.197 0.879 1.00 0.00 N ATOM 0 H ARG A 13 -0.620 -5.278 0.704 1.00 0.00 H new ATOM 0 HA ARG A 13 1.450 -6.146 2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.585 -7.357 -0.315 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.332 -8.204 1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.650 -7.888 2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.388 -6.866 1.192 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.194 -8.863 -0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.768 -9.833 0.978 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.176 -8.415 1.577 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.977 -10.984 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.535 -11.815 -0.604 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.175 -9.485 1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.342 -10.968 0.538 1.00 0.00 H new ATOM 225 N ASN A 14 2.423 -5.205 -0.649 1.00 0.00 N ATOM 226 CA ASN A 14 3.587 -4.914 -1.480 1.00 0.00 C ATOM 227 C ASN A 14 4.177 -3.541 -1.160 1.00 0.00 C ATOM 228 O ASN A 14 5.339 -3.267 -1.450 1.00 0.00 O ATOM 229 CB ASN A 14 3.190 -4.996 -2.962 1.00 0.00 C ATOM 230 CG ASN A 14 4.259 -4.469 -3.906 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.233 -3.302 -4.300 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.197 -5.324 -4.281 1.00 0.00 N ATOM 0 H ASN A 14 1.533 -4.917 -1.056 1.00 0.00 H new ATOM 0 HA ASN A 14 4.357 -5.656 -1.267 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.973 -6.034 -3.215 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.270 -4.431 -3.115 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.934 -5.025 -4.919 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.183 -6.282 -3.932 1.00 0.00 H new ATOM 239 N HIS A 15 3.388 -2.684 -0.534 1.00 0.00 N ATOM 240 CA HIS A 15 3.854 -1.343 -0.207 1.00 0.00 C ATOM 241 C HIS A 15 3.927 -1.145 1.299 1.00 0.00 C ATOM 242 O HIS A 15 3.838 -0.023 1.798 1.00 0.00 O ATOM 243 CB HIS A 15 2.946 -0.291 -0.847 1.00 0.00 C ATOM 244 CG HIS A 15 2.867 -0.404 -2.340 1.00 0.00 C ATOM 245 ND1 HIS A 15 3.902 -0.051 -3.179 1.00 0.00 N ATOM 246 CD2 HIS A 15 1.873 -0.850 -3.142 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.545 -0.275 -4.430 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.318 -0.761 -4.437 1.00 0.00 N ATOM 0 H HIS A 15 2.432 -2.888 -0.244 1.00 0.00 H new ATOM 0 HA HIS A 15 4.859 -1.224 -0.611 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.944 -0.384 -0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.310 0.702 -0.584 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.906 -1.210 -2.822 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.155 -0.091 -5.302 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.788 -1.026 -5.267 1.00 0.00 H new ATOM 257 N LYS A 16 4.123 -2.244 2.012 1.00 0.00 N ATOM 258 CA LYS A 16 4.209 -2.217 3.468 1.00 0.00 C ATOM 259 C LYS A 16 5.543 -1.634 3.917 1.00 0.00 C ATOM 260 O LYS A 16 5.708 -1.240 5.070 1.00 0.00 O ATOM 261 CB LYS A 16 4.037 -3.631 4.032 1.00 0.00 C ATOM 262 CG LYS A 16 3.803 -3.668 5.534 1.00 0.00 C ATOM 263 CD LYS A 16 3.825 -5.091 6.064 1.00 0.00 C ATOM 264 CE LYS A 16 3.715 -5.121 7.579 1.00 0.00 C ATOM 265 NZ LYS A 16 3.831 -6.505 8.116 1.00 0.00 N ATOM 0 H LYS A 16 4.226 -3.173 1.604 1.00 0.00 H new ATOM 0 HA LYS A 16 3.409 -1.582 3.849 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.197 -4.112 3.531 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.926 -4.216 3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.569 -3.079 6.038 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.843 -3.207 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.002 -5.656 5.627 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.748 -5.582 5.755 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.496 -4.497 8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.760 -4.693 7.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.751 -6.483 9.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.070 -7.095 7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.753 -6.905 7.848 1.00 0.00 H new ATOM 279 N LYS A 17 6.498 -1.590 2.999 1.00 0.00 N ATOM 280 CA LYS A 17 7.812 -1.050 3.306 1.00 0.00 C ATOM 281 C LYS A 17 7.792 0.466 3.270 1.00 0.00 C ATOM 282 O LYS A 17 8.602 1.121 3.921 1.00 0.00 O ATOM 283 CB LYS A 17 8.860 -1.590 2.334 1.00 0.00 C ATOM 284 CG LYS A 17 9.744 -2.671 2.936 1.00 0.00 C ATOM 285 CD LYS A 17 10.492 -2.154 4.156 1.00 0.00 C ATOM 286 CE LYS A 17 11.271 -3.260 4.848 1.00 0.00 C ATOM 287 NZ LYS A 17 11.926 -2.778 6.094 1.00 0.00 N ATOM 0 H LYS A 17 6.387 -1.920 2.040 1.00 0.00 H new ATOM 0 HA LYS A 17 8.080 -1.368 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.356 -1.991 1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.487 -0.766 1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.133 -3.529 3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.458 -3.019 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.176 -1.361 3.854 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.784 -1.714 4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.598 -4.084 5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.027 -3.652 4.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.448 -3.561 6.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.587 -2.009 5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.202 -2.427 6.753 1.00 0.00 H new ATOM 301 N PHE A 18 6.870 1.010 2.500 1.00 0.00 N ATOM 302 CA PHE A 18 6.727 2.449 2.391 1.00 0.00 C ATOM 303 C PHE A 18 5.755 2.932 3.455 1.00 0.00 C ATOM 304 O PHE A 18 6.021 3.893 4.176 1.00 0.00 O ATOM 305 CB PHE A 18 6.220 2.832 0.998 1.00 0.00 C ATOM 306 CG PHE A 18 6.357 4.296 0.684 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.538 4.797 0.159 1.00 0.00 C ATOM 308 CD2 PHE A 18 5.306 5.170 0.912 1.00 0.00 C ATOM 309 CE1 PHE A 18 7.667 6.142 -0.132 1.00 0.00 C ATOM 310 CE2 PHE A 18 5.430 6.516 0.623 1.00 0.00 C ATOM 311 CZ PHE A 18 6.612 7.002 0.101 1.00 0.00 C ATOM 0 H PHE A 18 6.207 0.476 1.939 1.00 0.00 H new ATOM 0 HA PHE A 18 7.698 2.921 2.541 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.768 2.257 0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.171 2.548 0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 18 8.367 4.129 -0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.379 4.795 1.320 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.592 6.520 -0.541 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.603 7.187 0.805 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.711 8.053 -0.125 1.00 0.00 H new ATOM 321 N CYS A 19 4.628 2.247 3.547 1.00 0.00 N ATOM 322 CA CYS A 19 3.602 2.592 4.517 1.00 0.00 C ATOM 323 C CYS A 19 3.786 1.795 5.804 1.00 0.00 C ATOM 324 O CYS A 19 2.982 0.919 6.126 1.00 0.00 O ATOM 325 CB CYS A 19 2.211 2.360 3.925 1.00 0.00 C ATOM 326 SG CYS A 19 1.804 3.483 2.546 1.00 0.00 S ATOM 0 H CYS A 19 4.399 1.445 2.959 1.00 0.00 H new ATOM 0 HA CYS A 19 3.698 3.650 4.761 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.142 1.330 3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.466 2.480 4.712 1.00 0.00 H new HETATM 331 N NH2 A 20 4.849 2.094 6.535 1.00 0.00 N TER 334 NH2 A 20