USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 164 hydrogens (0 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 1 PHE N :NH3+ -114:sc= 0.174 (180deg=0) USER MOD Set 1.2: A 2 ASN :FLIP amide:sc= 0.147 F(o=-0.95,f=0.32) USER MOD Single : A 14 ASN : amide:sc= -2.41 X(o=-2.4,f=-2.1) USER MOD Single : A 15 HIS : no HE2:sc= -4.35 X(o=-4.3,f=-4.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= -0.0119 (180deg=-0.281) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.962 -5.153 18.311 1.00 0.00 N ATOM 2 CA PHE A 1 -7.738 -4.509 17.762 1.00 0.00 C ATOM 3 C PHE A 1 -7.651 -4.818 16.275 1.00 0.00 C ATOM 4 O PHE A 1 -7.932 -3.950 15.477 1.00 0.00 O ATOM 5 CB PHE A 1 -6.490 -5.052 18.510 1.00 0.00 C ATOM 6 CG PHE A 1 -5.204 -4.422 17.941 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.856 -3.123 18.263 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.379 -5.149 17.102 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.704 -2.560 17.753 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.227 -4.586 16.592 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.887 -3.292 16.917 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.632 -4.419 18.619 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.405 -5.739 17.575 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.706 -5.751 19.122 1.00 0.00 H new ATOM 0 HA PHE A 1 -7.780 -3.429 17.901 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.571 -4.830 19.574 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.444 -6.137 18.414 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.490 -2.545 18.918 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.638 -6.165 16.844 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.442 -1.544 18.009 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.591 -5.162 15.936 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.984 -2.852 16.519 1.00 0.00 H new ATOM 23 N ASN A 2 -7.272 -6.024 15.929 1.00 0.00 N ATOM 24 CA ASN A 2 -7.167 -6.389 14.476 1.00 0.00 C ATOM 25 C ASN A 2 -6.280 -5.347 13.769 1.00 0.00 C ATOM 26 O ASN A 2 -5.343 -4.817 14.332 1.00 0.00 O ATOM 27 CB ASN A 2 -8.615 -6.423 13.885 1.00 0.00 C ATOM 28 CG ASN A 2 -9.500 -7.346 14.731 1.00 0.00 C ATOM 29 OD1 ASN A 2 -10.023 -6.882 15.833 1.00 0.00 O flip ATOM 30 ND2 ASN A 2 -9.722 -8.494 14.398 1.00 0.00 N flip ATOM 0 H ASN A 2 -7.032 -6.769 16.583 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.709 -7.368 14.334 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.034 -5.417 13.868 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.588 -6.775 12.854 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.316 -8.863 13.538 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -10.314 -9.088 14.979 1.00 0.00 H new ATOM 37 N TRP A 3 -6.628 -5.101 12.545 1.00 0.00 N ATOM 38 CA TRP A 3 -5.904 -4.119 11.679 1.00 0.00 C ATOM 39 C TRP A 3 -6.512 -2.726 11.878 1.00 0.00 C ATOM 40 O TRP A 3 -6.163 -1.804 11.167 1.00 0.00 O ATOM 41 CB TRP A 3 -6.028 -4.543 10.170 1.00 0.00 C ATOM 42 CG TRP A 3 -6.722 -5.910 10.054 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.126 -7.101 9.756 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.051 -6.135 10.260 1.00 0.00 C ATOM 45 NE1 TRP A 3 -7.106 -7.970 9.798 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.298 -7.495 10.093 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.091 -5.269 10.601 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.586 -7.991 10.265 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.378 -5.768 10.773 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.623 -7.129 10.607 1.00 0.00 C ATOM 0 H TRP A 3 -7.416 -5.555 12.084 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.850 -4.100 11.955 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.595 -3.792 9.620 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.038 -4.591 9.716 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.085 -7.285 9.536 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.954 -8.961 9.612 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.897 -4.215 10.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.781 -9.045 10.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.186 -5.101 11.035 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.622 -7.517 10.744 1.00 0.00 H new ATOM 61 N ARG A 4 -7.402 -2.609 12.836 1.00 0.00 N ATOM 62 CA ARG A 4 -8.056 -1.292 13.116 1.00 0.00 C ATOM 63 C ARG A 4 -7.003 -0.196 13.284 1.00 0.00 C ATOM 64 O ARG A 4 -7.165 0.911 12.813 1.00 0.00 O ATOM 65 CB ARG A 4 -8.887 -1.377 14.401 1.00 0.00 C ATOM 66 CG ARG A 4 -10.073 -2.351 14.190 1.00 0.00 C ATOM 67 CD ARG A 4 -10.867 -2.508 15.505 1.00 0.00 C ATOM 68 NE ARG A 4 -11.395 -1.170 15.925 1.00 0.00 N ATOM 69 CZ ARG A 4 -12.440 -0.624 15.352 1.00 0.00 C ATOM 70 NH1 ARG A 4 -13.067 -1.236 14.382 1.00 0.00 N ATOM 71 NH2 ARG A 4 -12.831 0.545 15.780 1.00 0.00 N ATOM 0 H ARG A 4 -7.704 -3.374 13.439 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.702 -1.050 12.272 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.264 -1.720 15.227 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.259 -0.389 14.672 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.727 -1.976 13.403 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.703 -3.322 13.861 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.690 -3.209 15.365 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.226 -2.920 16.284 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.927 -0.669 16.680 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.744 -2.149 14.063 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.879 -0.800 13.945 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.327 1.005 16.538 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.641 0.999 15.356 1.00 0.00 H new ATOM 85 N CYS A 5 -5.944 -0.565 13.953 1.00 0.00 N ATOM 86 CA CYS A 5 -4.823 0.389 14.208 1.00 0.00 C ATOM 87 C CYS A 5 -4.154 0.753 12.886 1.00 0.00 C ATOM 88 O CYS A 5 -3.842 1.900 12.633 1.00 0.00 O ATOM 89 CB CYS A 5 -3.836 -0.283 15.139 1.00 0.00 C ATOM 90 SG CYS A 5 -2.468 0.709 15.786 1.00 0.00 S ATOM 0 H CYS A 5 -5.805 -1.499 14.339 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.192 1.306 14.667 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.394 -0.677 15.989 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.410 -1.137 14.613 1.00 0.00 H new ATOM 95 N CYS A 6 -3.963 -0.267 12.088 1.00 0.00 N ATOM 96 CA CYS A 6 -3.324 -0.091 10.744 1.00 0.00 C ATOM 97 C CYS A 6 -4.140 0.920 9.902 1.00 0.00 C ATOM 98 O CYS A 6 -3.598 1.570 9.029 1.00 0.00 O ATOM 99 CB CYS A 6 -3.298 -1.422 9.976 1.00 0.00 C ATOM 100 SG CYS A 6 -2.645 -2.938 10.717 1.00 0.00 S ATOM 0 H CYS A 6 -4.225 -1.227 12.312 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.307 0.268 10.903 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.325 -1.634 9.678 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.730 -1.248 9.062 1.00 0.00 H new ATOM 105 N LEU A 7 -5.417 1.017 10.199 1.00 0.00 N ATOM 106 CA LEU A 7 -6.318 1.956 9.456 1.00 0.00 C ATOM 107 C LEU A 7 -6.179 3.404 9.936 1.00 0.00 C ATOM 108 O LEU A 7 -6.113 4.302 9.118 1.00 0.00 O ATOM 109 CB LEU A 7 -7.789 1.499 9.625 1.00 0.00 C ATOM 110 CG LEU A 7 -8.015 0.069 9.053 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.463 -0.370 9.360 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.813 0.050 7.518 1.00 0.00 C ATOM 0 H LEU A 7 -5.877 0.479 10.933 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.024 1.929 8.407 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.056 1.515 10.682 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.450 2.203 9.118 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.295 -0.607 9.515 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.632 -1.371 8.963 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.620 -0.376 10.439 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.161 0.327 8.895 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.976 -0.960 7.142 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.523 0.731 7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.797 0.366 7.281 1.00 0.00 H new ATOM 124 N ILE A 8 -6.137 3.605 11.231 1.00 0.00 N ATOM 125 CA ILE A 8 -5.999 5.006 11.750 1.00 0.00 C ATOM 126 C ILE A 8 -4.506 5.352 11.607 1.00 0.00 C ATOM 127 O ILE A 8 -3.678 4.538 11.957 1.00 0.00 O ATOM 128 CB ILE A 8 -6.410 5.106 13.266 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.950 4.939 13.463 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.045 6.516 13.809 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.425 3.503 13.228 1.00 0.00 C ATOM 0 H ILE A 8 -6.191 2.875 11.942 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.648 5.685 11.198 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.881 4.311 13.792 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.218 5.245 14.474 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.474 5.607 12.779 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.329 6.586 14.859 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.971 6.676 13.712 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.578 7.275 13.237 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.503 3.447 13.379 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.185 3.203 12.208 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.925 2.835 13.930 1.00 0.00 H new ATOM 143 N PRO A 9 -4.186 6.526 11.110 1.00 0.00 N ATOM 144 CA PRO A 9 -2.779 6.936 10.823 1.00 0.00 C ATOM 145 C PRO A 9 -2.054 7.145 12.155 1.00 0.00 C ATOM 146 O PRO A 9 -0.912 6.765 12.323 1.00 0.00 O ATOM 147 CB PRO A 9 -2.893 8.216 10.013 1.00 0.00 C ATOM 148 CG PRO A 9 -4.259 8.800 10.413 1.00 0.00 C ATOM 149 CD PRO A 9 -5.146 7.614 10.765 1.00 0.00 C ATOM 0 HA PRO A 9 -2.207 6.194 10.266 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.082 8.907 10.245 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.845 8.015 8.943 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.159 9.476 11.262 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.689 9.378 9.595 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.804 7.844 11.603 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.783 7.331 9.927 1.00 0.00 H new ATOM 157 N ALA A 10 -2.788 7.755 13.050 1.00 0.00 N ATOM 158 CA ALA A 10 -2.275 8.063 14.421 1.00 0.00 C ATOM 159 C ALA A 10 -1.923 6.807 15.235 1.00 0.00 C ATOM 160 O ALA A 10 -1.205 6.907 16.211 1.00 0.00 O ATOM 161 CB ALA A 10 -3.344 8.876 15.164 1.00 0.00 C ATOM 0 H ALA A 10 -3.747 8.061 12.884 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.349 8.627 14.310 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.990 9.112 16.168 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.540 9.801 14.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.263 8.293 15.231 1.00 0.00 H new ATOM 167 N CYS A 11 -2.432 5.674 14.816 1.00 0.00 N ATOM 168 CA CYS A 11 -2.153 4.387 15.535 1.00 0.00 C ATOM 169 C CYS A 11 -1.159 3.576 14.699 1.00 0.00 C ATOM 170 O CYS A 11 -0.244 2.965 15.212 1.00 0.00 O ATOM 171 CB CYS A 11 -3.448 3.584 15.694 1.00 0.00 C ATOM 172 SG CYS A 11 -3.358 2.184 16.842 1.00 0.00 S ATOM 0 H CYS A 11 -3.035 5.583 13.998 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.743 4.597 16.523 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.235 4.259 16.031 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.747 3.210 14.715 1.00 0.00 H new ATOM 177 N ARG A 12 -1.410 3.622 13.416 1.00 0.00 N ATOM 178 CA ARG A 12 -0.583 2.912 12.393 1.00 0.00 C ATOM 179 C ARG A 12 0.891 3.332 12.462 1.00 0.00 C ATOM 180 O ARG A 12 1.775 2.531 12.224 1.00 0.00 O ATOM 181 CB ARG A 12 -1.218 3.227 11.010 1.00 0.00 C ATOM 182 CG ARG A 12 -0.337 2.773 9.822 1.00 0.00 C ATOM 183 CD ARG A 12 0.539 3.957 9.364 1.00 0.00 C ATOM 184 NE ARG A 12 1.461 3.483 8.287 1.00 0.00 N ATOM 185 CZ ARG A 12 2.740 3.282 8.494 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.276 3.483 9.670 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.455 2.877 7.481 1.00 0.00 N ATOM 0 H ARG A 12 -2.190 4.147 13.019 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.582 1.837 12.574 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.189 2.737 10.943 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.396 4.300 10.934 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.291 1.933 10.119 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.963 2.428 8.999 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.087 4.769 8.995 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.111 4.351 10.204 1.00 0.00 H new ATOM 0 HE ARG A 12 1.081 3.309 7.356 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.697 3.802 10.447 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.273 3.321 9.810 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.015 2.729 6.573 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.454 2.708 7.597 1.00 0.00 H new ATOM 201 N ARG A 13 1.105 4.580 12.792 1.00 0.00 N ATOM 202 CA ARG A 13 2.497 5.119 12.892 1.00 0.00 C ATOM 203 C ARG A 13 3.279 4.583 14.105 1.00 0.00 C ATOM 204 O ARG A 13 4.466 4.819 14.216 1.00 0.00 O ATOM 205 CB ARG A 13 2.395 6.674 12.928 1.00 0.00 C ATOM 206 CG ARG A 13 1.555 7.225 14.121 1.00 0.00 C ATOM 207 CD ARG A 13 2.329 7.198 15.451 1.00 0.00 C ATOM 208 NE ARG A 13 3.614 7.950 15.285 1.00 0.00 N ATOM 209 CZ ARG A 13 4.723 7.576 15.879 1.00 0.00 C ATOM 210 NH1 ARG A 13 4.759 6.521 16.649 1.00 0.00 N ATOM 211 NH2 ARG A 13 5.792 8.294 15.675 1.00 0.00 N ATOM 0 H ARG A 13 0.369 5.255 12.998 1.00 0.00 H new ATOM 0 HA ARG A 13 3.065 4.782 12.025 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.400 7.093 12.980 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.953 7.021 11.994 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.249 8.248 13.903 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.644 6.635 14.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.730 7.647 16.244 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.531 6.169 15.748 1.00 0.00 H new ATOM 0 HE ARG A 13 3.627 8.779 14.691 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.914 5.970 16.798 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.632 6.249 17.101 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.747 9.115 15.071 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.673 8.035 16.119 1.00 0.00 H new ATOM 225 N ASN A 14 2.591 3.880 14.973 1.00 0.00 N ATOM 226 CA ASN A 14 3.239 3.303 16.196 1.00 0.00 C ATOM 227 C ASN A 14 3.680 1.858 15.950 1.00 0.00 C ATOM 228 O ASN A 14 4.725 1.445 16.416 1.00 0.00 O ATOM 229 CB ASN A 14 2.251 3.310 17.374 1.00 0.00 C ATOM 230 CG ASN A 14 1.822 4.742 17.698 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.487 5.460 18.418 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.713 5.195 17.181 1.00 0.00 N ATOM 0 H ASN A 14 1.595 3.679 14.885 1.00 0.00 H new ATOM 0 HA ASN A 14 4.109 3.917 16.428 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.376 2.708 17.128 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.715 2.855 18.249 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.408 6.147 17.382 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.151 4.597 16.576 1.00 0.00 H new ATOM 239 N HIS A 15 2.861 1.141 15.221 1.00 0.00 N ATOM 240 CA HIS A 15 3.159 -0.291 14.902 1.00 0.00 C ATOM 241 C HIS A 15 3.252 -0.430 13.367 1.00 0.00 C ATOM 242 O HIS A 15 2.724 -1.343 12.759 1.00 0.00 O ATOM 243 CB HIS A 15 2.009 -1.144 15.541 1.00 0.00 C ATOM 244 CG HIS A 15 0.731 -1.132 14.694 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.017 -2.173 14.419 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.078 -0.095 14.061 1.00 0.00 C ATOM 247 CE1 HIS A 15 -0.989 -1.829 13.682 1.00 0.00 C ATOM 248 NE2 HIS A 15 -0.991 -0.543 13.434 1.00 0.00 N ATOM 0 H HIS A 15 1.987 1.491 14.828 1.00 0.00 H new ATOM 0 HA HIS A 15 4.108 -0.642 15.308 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.349 -2.172 15.665 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.785 -0.760 16.536 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.216 -3.122 14.735 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.397 0.937 14.077 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.736 -2.518 13.316 1.00 0.00 H new ATOM 256 N LYS A 16 3.951 0.529 12.811 1.00 0.00 N ATOM 257 CA LYS A 16 4.201 0.637 11.336 1.00 0.00 C ATOM 258 C LYS A 16 4.351 -0.715 10.614 1.00 0.00 C ATOM 259 O LYS A 16 3.424 -1.172 9.972 1.00 0.00 O ATOM 260 CB LYS A 16 5.472 1.517 11.173 1.00 0.00 C ATOM 261 CG LYS A 16 5.947 1.582 9.695 1.00 0.00 C ATOM 262 CD LYS A 16 7.106 2.593 9.538 1.00 0.00 C ATOM 263 CE LYS A 16 8.357 2.116 10.308 1.00 0.00 C ATOM 264 NZ LYS A 16 9.476 3.077 10.098 1.00 0.00 N ATOM 0 H LYS A 16 4.381 1.281 13.349 1.00 0.00 H new ATOM 0 HA LYS A 16 3.329 1.084 10.859 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.264 2.525 11.532 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.273 1.116 11.794 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.273 0.594 9.369 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.115 1.872 9.053 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.348 2.715 8.482 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.795 3.570 9.909 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.131 2.033 11.371 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.649 1.123 9.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.316 2.751 10.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.698 3.135 9.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.196 4.017 10.445 1.00 0.00 H new ATOM 278 N LYS A 17 5.509 -1.309 10.744 1.00 0.00 N ATOM 279 CA LYS A 17 5.771 -2.627 10.083 1.00 0.00 C ATOM 280 C LYS A 17 5.162 -3.773 10.892 1.00 0.00 C ATOM 281 O LYS A 17 5.001 -4.869 10.388 1.00 0.00 O ATOM 282 CB LYS A 17 7.305 -2.782 9.941 1.00 0.00 C ATOM 283 CG LYS A 17 7.660 -4.078 9.165 1.00 0.00 C ATOM 284 CD LYS A 17 9.181 -4.151 8.869 1.00 0.00 C ATOM 285 CE LYS A 17 10.013 -4.208 10.169 1.00 0.00 C ATOM 286 NZ LYS A 17 9.627 -5.396 10.981 1.00 0.00 N ATOM 0 H LYS A 17 6.291 -0.937 11.283 1.00 0.00 H new ATOM 0 HA LYS A 17 5.303 -2.661 9.099 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.715 -1.917 9.420 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.765 -2.807 10.929 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.357 -4.949 9.747 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.102 -4.110 8.229 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.392 -5.032 8.263 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.480 -3.282 8.283 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.075 -4.254 9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.858 -3.298 10.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.340 -5.558 11.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.701 -5.228 11.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.570 -6.233 10.366 1.00 0.00 H new ATOM 300 N PHE A 18 4.839 -3.481 12.126 1.00 0.00 N ATOM 301 CA PHE A 18 4.227 -4.503 13.031 1.00 0.00 C ATOM 302 C PHE A 18 2.944 -5.013 12.369 1.00 0.00 C ATOM 303 O PHE A 18 2.566 -6.160 12.514 1.00 0.00 O ATOM 304 CB PHE A 18 3.887 -3.844 14.342 1.00 0.00 C ATOM 305 CG PHE A 18 3.508 -4.885 15.407 1.00 0.00 C ATOM 306 CD1 PHE A 18 4.483 -5.488 16.182 1.00 0.00 C ATOM 307 CD2 PHE A 18 2.182 -5.230 15.605 1.00 0.00 C ATOM 308 CE1 PHE A 18 4.137 -6.421 17.138 1.00 0.00 C ATOM 309 CE2 PHE A 18 1.836 -6.162 16.561 1.00 0.00 C ATOM 310 CZ PHE A 18 2.814 -6.758 17.328 1.00 0.00 C ATOM 0 H PHE A 18 4.975 -2.564 12.552 1.00 0.00 H new ATOM 0 HA PHE A 18 4.915 -5.330 13.206 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.738 -3.259 14.689 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.060 -3.149 14.199 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.521 -5.227 16.038 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.412 -4.766 15.006 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.904 -6.888 17.738 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.799 -6.425 16.709 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.544 -7.488 18.077 1.00 0.00 H new ATOM 320 N CYS A 19 2.328 -4.103 11.657 1.00 0.00 N ATOM 321 CA CYS A 19 1.058 -4.430 10.940 1.00 0.00 C ATOM 322 C CYS A 19 1.349 -5.385 9.773 1.00 0.00 C ATOM 323 O CYS A 19 2.382 -5.320 9.134 1.00 0.00 O ATOM 324 CB CYS A 19 0.407 -3.156 10.374 1.00 0.00 C ATOM 325 SG CYS A 19 -1.137 -3.486 9.489 1.00 0.00 S ATOM 0 H CYS A 19 2.652 -3.143 11.541 1.00 0.00 H new ATOM 0 HA CYS A 19 0.380 -4.898 11.653 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.210 -2.461 11.191 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.108 -2.665 9.700 1.00 0.00 H new