USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 17 HIS : no HD1:sc= -0.758 K(o=0.48,f=1.1) USER MOD Set 1.2: A 21 THR OG1 : rot 92:sc= 1.24 USER MOD Single : A 1 PHE N :NH3+ -170:sc= 0.577 (180deg=0.337) USER MOD Single : A 3 HIS : no HD1:sc= -0.137 X(o=-0.14,f=-0.38) USER MOD Single : A 4 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.021) USER MOD Single : A 11 HIS : no HD1:sc= -0.325 X(o=-0.33,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 96:sc= 0.764 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.688 15.092 -2.179 1.00 0.00 N ATOM 2 CA PHE A 1 -1.237 13.681 -2.354 1.00 0.00 C ATOM 3 C PHE A 1 -0.673 13.138 -1.039 1.00 0.00 C ATOM 4 O PHE A 1 -0.168 12.034 -0.978 1.00 0.00 O ATOM 5 CB PHE A 1 -0.145 13.745 -3.422 1.00 0.00 C ATOM 6 CG PHE A 1 0.871 14.795 -3.042 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.745 14.569 -1.972 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.940 15.996 -3.759 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.688 15.542 -1.619 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.882 16.968 -3.407 1.00 0.00 C ATOM 11 CZ PHE A 1 2.756 16.742 -2.337 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.220 15.393 -3.021 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.300 15.160 -1.341 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.860 15.708 -2.054 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.053 13.019 -2.645 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.340 12.774 -3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.583 13.982 -4.391 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.692 13.643 -1.418 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.266 16.172 -4.584 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.362 15.367 -0.794 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.935 17.894 -3.961 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.483 17.493 -2.065 1.00 0.00 H new ATOM 23 N PHE A 2 -0.752 13.903 0.015 1.00 0.00 N ATOM 24 CA PHE A 2 -0.218 13.426 1.325 1.00 0.00 C ATOM 25 C PHE A 2 -0.832 12.074 1.689 1.00 0.00 C ATOM 26 O PHE A 2 -0.216 11.040 1.526 1.00 0.00 O ATOM 27 CB PHE A 2 -0.632 14.495 2.338 1.00 0.00 C ATOM 28 CG PHE A 2 0.598 15.060 3.007 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.508 15.825 2.270 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.826 14.820 4.368 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.647 16.350 2.892 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.965 15.345 4.990 1.00 0.00 C ATOM 33 CZ PHE A 2 2.876 16.109 4.251 1.00 0.00 C ATOM 0 H PHE A 2 -1.162 14.837 0.027 1.00 0.00 H new ATOM 0 HA PHE A 2 0.863 13.285 1.301 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.184 15.290 1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.299 14.064 3.085 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.332 16.011 1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.123 14.230 4.937 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.349 16.941 2.323 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.141 15.161 6.040 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.756 16.512 4.730 1.00 0.00 H new ATOM 43 N HIS A 3 -2.038 12.074 2.180 1.00 0.00 N ATOM 44 CA HIS A 3 -2.693 10.789 2.558 1.00 0.00 C ATOM 45 C HIS A 3 -2.408 9.715 1.508 1.00 0.00 C ATOM 46 O HIS A 3 -2.064 8.594 1.829 1.00 0.00 O ATOM 47 CB HIS A 3 -4.186 11.112 2.607 1.00 0.00 C ATOM 48 CG HIS A 3 -4.504 11.825 3.892 1.00 0.00 C ATOM 49 ND1 HIS A 3 -3.831 11.554 5.074 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.419 12.802 4.198 1.00 0.00 C ATOM 51 CE1 HIS A 3 -4.346 12.353 6.026 1.00 0.00 C ATOM 52 NE2 HIS A 3 -5.318 13.134 5.545 1.00 0.00 N ATOM 0 H HIS A 3 -2.601 12.910 2.337 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.326 10.401 3.508 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.462 11.734 1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.770 10.194 2.534 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.112 13.246 3.499 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.014 12.362 7.054 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.868 13.825 6.056 1.00 0.00 H new ATOM 60 N HIS A 4 -2.551 10.050 0.258 1.00 0.00 N ATOM 61 CA HIS A 4 -2.294 9.053 -0.821 1.00 0.00 C ATOM 62 C HIS A 4 -1.049 8.224 -0.503 1.00 0.00 C ATOM 63 O HIS A 4 -1.054 7.014 -0.606 1.00 0.00 O ATOM 64 CB HIS A 4 -2.068 9.882 -2.083 1.00 0.00 C ATOM 65 CG HIS A 4 -3.247 9.729 -3.005 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.116 9.766 -4.385 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.584 9.534 -2.760 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.343 9.598 -4.913 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.274 9.452 -3.965 1.00 0.00 N ATOM 0 H HIS A 4 -2.836 10.974 -0.066 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.121 8.352 -0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.932 10.931 -1.821 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.156 9.558 -2.585 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.032 9.456 -1.780 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.550 9.583 -5.973 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.276 9.311 -4.097 1.00 0.00 H new ATOM 77 N ILE A 5 0.016 8.865 -0.115 1.00 0.00 N ATOM 78 CA ILE A 5 1.259 8.101 0.212 1.00 0.00 C ATOM 79 C ILE A 5 0.987 7.202 1.413 1.00 0.00 C ATOM 80 O ILE A 5 1.522 6.120 1.533 1.00 0.00 O ATOM 81 CB ILE A 5 2.340 9.148 0.544 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.212 9.607 2.003 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.188 10.361 -0.372 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.905 8.598 2.921 1.00 0.00 C ATOM 0 H ILE A 5 0.084 9.877 -0.009 1.00 0.00 H new ATOM 0 HA ILE A 5 1.584 7.468 -0.614 1.00 0.00 H new ATOM 0 HB ILE A 5 3.318 8.690 0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.660 10.593 2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.160 9.699 2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.955 11.097 -0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.297 10.049 -1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.203 10.804 -0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.813 8.925 3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.437 7.620 2.807 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.960 8.528 2.655 1.00 0.00 H new ATOM 96 N PHE A 6 0.152 7.655 2.301 1.00 0.00 N ATOM 97 CA PHE A 6 -0.174 6.842 3.506 1.00 0.00 C ATOM 98 C PHE A 6 -1.049 5.644 3.121 1.00 0.00 C ATOM 99 O PHE A 6 -1.113 4.661 3.832 1.00 0.00 O ATOM 100 CB PHE A 6 -0.942 7.792 4.426 1.00 0.00 C ATOM 101 CG PHE A 6 -0.325 7.769 5.803 1.00 0.00 C ATOM 102 CD1 PHE A 6 -0.597 6.707 6.673 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.516 8.812 6.212 1.00 0.00 C ATOM 104 CE1 PHE A 6 -0.027 6.686 7.952 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.085 8.791 7.492 1.00 0.00 C ATOM 106 CZ PHE A 6 0.814 7.728 8.361 1.00 0.00 C ATOM 0 H PHE A 6 -0.322 8.557 2.246 1.00 0.00 H new ATOM 0 HA PHE A 6 0.719 6.439 3.985 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.918 8.804 4.022 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.989 7.495 4.480 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.246 5.904 6.358 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.726 9.632 5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.236 5.866 8.623 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.733 9.595 7.808 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.254 7.711 9.347 1.00 0.00 H new ATOM 116 N ARG A 7 -1.723 5.716 2.004 1.00 0.00 N ATOM 117 CA ARG A 7 -2.592 4.574 1.588 1.00 0.00 C ATOM 118 C ARG A 7 -1.774 3.527 0.829 1.00 0.00 C ATOM 119 O ARG A 7 -1.555 2.429 1.302 1.00 0.00 O ATOM 120 CB ARG A 7 -3.647 5.189 0.668 1.00 0.00 C ATOM 121 CG ARG A 7 -4.244 6.429 1.333 1.00 0.00 C ATOM 122 CD ARG A 7 -5.564 6.794 0.649 1.00 0.00 C ATOM 123 NE ARG A 7 -6.352 5.530 0.629 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.849 5.089 -0.495 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.053 4.684 -1.446 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.143 5.054 -0.668 1.00 0.00 N ATOM 0 H ARG A 7 -1.711 6.510 1.364 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.038 4.069 2.445 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.199 5.457 -0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.432 4.462 0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.412 6.240 2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.545 7.263 1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.089 7.577 1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.395 7.169 -0.360 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.503 5.009 1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.042 4.712 -1.311 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.441 4.339 -2.324 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.766 5.371 0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.531 4.709 -1.546 1.00 0.00 H new ATOM 140 N ALA A 8 -1.327 3.857 -0.351 1.00 0.00 N ATOM 141 CA ALA A 8 -0.531 2.880 -1.151 1.00 0.00 C ATOM 142 C ALA A 8 0.615 2.301 -0.314 1.00 0.00 C ATOM 143 O ALA A 8 0.936 1.134 -0.413 1.00 0.00 O ATOM 144 CB ALA A 8 0.022 3.691 -2.323 1.00 0.00 C ATOM 0 H ALA A 8 -1.478 4.762 -0.798 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.134 2.035 -1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.622 3.044 -2.963 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.804 4.106 -2.900 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.643 4.502 -1.943 1.00 0.00 H new ATOM 150 N ILE A 9 1.235 3.105 0.505 1.00 0.00 N ATOM 151 CA ILE A 9 2.364 2.595 1.339 1.00 0.00 C ATOM 152 C ILE A 9 1.849 1.640 2.420 1.00 0.00 C ATOM 153 O ILE A 9 2.046 0.443 2.347 1.00 0.00 O ATOM 154 CB ILE A 9 2.981 3.840 1.975 1.00 0.00 C ATOM 155 CG1 ILE A 9 3.610 4.711 0.884 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.059 3.422 2.975 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.368 5.872 1.529 1.00 0.00 C ATOM 0 H ILE A 9 1.011 4.092 0.634 1.00 0.00 H new ATOM 0 HA ILE A 9 3.088 2.035 0.747 1.00 0.00 H new ATOM 0 HB ILE A 9 2.206 4.405 2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.288 4.114 0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.836 5.094 0.219 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.499 4.310 3.428 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.613 2.801 3.752 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.835 2.856 2.459 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.815 6.491 0.751 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.677 6.474 2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.152 5.480 2.176 1.00 0.00 H new ATOM 169 N VAL A 10 1.198 2.159 3.427 1.00 0.00 N ATOM 170 CA VAL A 10 0.679 1.278 4.515 1.00 0.00 C ATOM 171 C VAL A 10 0.069 0.004 3.925 1.00 0.00 C ATOM 172 O VAL A 10 0.286 -1.085 4.421 1.00 0.00 O ATOM 173 CB VAL A 10 -0.392 2.111 5.224 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.640 2.200 4.344 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.758 1.449 6.555 1.00 0.00 C ATOM 0 H VAL A 10 1.003 3.153 3.544 1.00 0.00 H new ATOM 0 HA VAL A 10 1.467 0.961 5.198 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.004 3.113 5.408 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.401 2.793 4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.384 2.672 3.396 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.026 1.198 4.158 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.521 2.043 7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.143 0.446 6.369 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.129 1.386 7.186 1.00 0.00 H new ATOM 185 N HIS A 11 -0.691 0.128 2.872 1.00 0.00 N ATOM 186 CA HIS A 11 -1.310 -1.080 2.256 1.00 0.00 C ATOM 187 C HIS A 11 -0.235 -2.126 1.952 1.00 0.00 C ATOM 188 O HIS A 11 -0.403 -3.298 2.219 1.00 0.00 O ATOM 189 CB HIS A 11 -1.955 -0.580 0.963 1.00 0.00 C ATOM 190 CG HIS A 11 -3.389 -0.219 1.229 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.443 -0.867 0.602 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.962 0.718 2.053 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.584 -0.316 1.055 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.348 0.655 1.942 1.00 0.00 N ATOM 0 H HIS A 11 -0.910 1.012 2.412 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.037 -1.554 2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.414 0.288 0.585 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.899 -1.350 0.194 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.420 1.400 2.691 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.571 -0.622 0.740 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.036 1.227 2.432 1.00 0.00 H new ATOM 202 N VAL A 12 0.871 -1.710 1.398 1.00 0.00 N ATOM 203 CA VAL A 12 1.954 -2.685 1.084 1.00 0.00 C ATOM 204 C VAL A 12 2.457 -3.343 2.368 1.00 0.00 C ATOM 205 O VAL A 12 2.198 -4.500 2.630 1.00 0.00 O ATOM 206 CB VAL A 12 3.066 -1.857 0.441 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.097 -2.792 -0.188 1.00 0.00 C ATOM 208 CG2 VAL A 12 2.473 -0.951 -0.634 1.00 0.00 C ATOM 0 H VAL A 12 1.071 -0.741 1.150 1.00 0.00 H new ATOM 0 HA VAL A 12 1.609 -3.483 0.427 1.00 0.00 H new ATOM 0 HB VAL A 12 3.549 -1.244 1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.891 -2.202 -0.647 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.522 -3.436 0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.615 -3.406 -0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.267 -0.361 -1.092 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.988 -1.560 -1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.739 -0.283 -0.183 1.00 0.00 H new ATOM 218 N ALA A 13 3.178 -2.610 3.169 1.00 0.00 N ATOM 219 CA ALA A 13 3.705 -3.188 4.440 1.00 0.00 C ATOM 220 C ALA A 13 2.582 -3.891 5.210 1.00 0.00 C ATOM 221 O ALA A 13 2.823 -4.785 5.996 1.00 0.00 O ATOM 222 CB ALA A 13 4.231 -1.991 5.233 1.00 0.00 C ATOM 0 H ALA A 13 3.426 -1.635 3.000 1.00 0.00 H new ATOM 0 HA ALA A 13 4.481 -3.932 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.637 -2.335 6.184 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.015 -1.493 4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.416 -1.291 5.418 1.00 0.00 H new ATOM 228 N LYS A 14 1.359 -3.494 4.992 1.00 0.00 N ATOM 229 CA LYS A 14 0.227 -4.142 5.715 1.00 0.00 C ATOM 230 C LYS A 14 -0.139 -5.470 5.046 1.00 0.00 C ATOM 231 O LYS A 14 -0.139 -6.512 5.670 1.00 0.00 O ATOM 232 CB LYS A 14 -0.931 -3.148 5.605 1.00 0.00 C ATOM 233 CG LYS A 14 -2.210 -3.792 6.147 1.00 0.00 C ATOM 234 CD LYS A 14 -2.667 -3.043 7.400 1.00 0.00 C ATOM 235 CE LYS A 14 -3.946 -2.261 7.091 1.00 0.00 C ATOM 236 NZ LYS A 14 -4.338 -1.639 8.386 1.00 0.00 N ATOM 0 H LYS A 14 1.094 -2.750 4.346 1.00 0.00 H new ATOM 0 HA LYS A 14 0.474 -4.368 6.752 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.701 -2.242 6.166 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.073 -2.852 4.566 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.993 -3.765 5.389 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.030 -4.841 6.383 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.846 -3.747 8.212 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.884 -2.362 7.735 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.771 -1.504 6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.730 -2.919 6.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.208 -1.085 8.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.504 -2.384 9.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.575 -1.013 8.716 1.00 0.00 H new ATOM 250 N THR A 15 -0.453 -5.439 3.779 1.00 0.00 N ATOM 251 CA THR A 15 -0.820 -6.698 3.070 1.00 0.00 C ATOM 252 C THR A 15 0.409 -7.588 2.889 1.00 0.00 C ATOM 253 O THR A 15 0.425 -8.725 3.311 1.00 0.00 O ATOM 254 CB THR A 15 -1.324 -6.244 1.713 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.976 -4.989 1.843 1.00 0.00 O ATOM 256 CG2 THR A 15 -2.297 -7.281 1.154 1.00 0.00 C ATOM 0 H THR A 15 -0.471 -4.596 3.205 1.00 0.00 H new ATOM 0 HA THR A 15 -1.560 -7.276 3.624 1.00 0.00 H new ATOM 0 HB THR A 15 -0.482 -6.140 1.029 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.349 -4.270 1.620 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.658 -6.953 0.179 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.787 -8.239 1.049 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.141 -7.392 1.835 1.00 0.00 H new ATOM 264 N ILE A 16 1.442 -7.083 2.268 1.00 0.00 N ATOM 265 CA ILE A 16 2.661 -7.916 2.082 1.00 0.00 C ATOM 266 C ILE A 16 2.989 -8.596 3.408 1.00 0.00 C ATOM 267 O ILE A 16 3.279 -9.774 3.461 1.00 0.00 O ATOM 268 CB ILE A 16 3.765 -6.934 1.672 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.693 -6.689 0.163 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.138 -7.516 2.021 1.00 0.00 C ATOM 271 CD1 ILE A 16 2.412 -5.923 -0.172 1.00 0.00 C ATOM 0 H ILE A 16 1.493 -6.139 1.886 1.00 0.00 H new ATOM 0 HA ILE A 16 2.541 -8.696 1.330 1.00 0.00 H new ATOM 0 HB ILE A 16 3.624 -5.995 2.207 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.564 -6.122 -0.166 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.711 -7.639 -0.371 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.917 -6.813 1.727 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.196 -7.693 3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.280 -8.457 1.490 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.362 -5.749 -1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.546 -6.507 0.142 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.413 -4.966 0.350 1.00 0.00 H new ATOM 283 N HIS A 17 2.916 -7.863 4.483 1.00 0.00 N ATOM 284 CA HIS A 17 3.195 -8.472 5.809 1.00 0.00 C ATOM 285 C HIS A 17 2.056 -9.426 6.161 1.00 0.00 C ATOM 286 O HIS A 17 2.230 -10.371 6.905 1.00 0.00 O ATOM 287 CB HIS A 17 3.249 -7.302 6.790 1.00 0.00 C ATOM 288 CG HIS A 17 3.776 -7.783 8.113 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.966 -7.315 8.647 1.00 0.00 N ATOM 290 CD2 HIS A 17 3.289 -8.689 9.022 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.154 -7.935 9.826 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.160 -8.784 10.103 1.00 0.00 N ATOM 0 H HIS A 17 2.676 -6.872 4.499 1.00 0.00 H new ATOM 0 HA HIS A 17 4.124 -9.042 5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.889 -6.513 6.396 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.255 -6.873 6.916 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.369 -9.244 8.914 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.005 -7.767 10.470 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.061 -9.374 10.929 1.00 0.00 H new ATOM 300 N ARG A 18 0.892 -9.198 5.611 1.00 0.00 N ATOM 301 CA ARG A 18 -0.249 -10.110 5.897 1.00 0.00 C ATOM 302 C ARG A 18 -0.118 -11.356 5.024 1.00 0.00 C ATOM 303 O ARG A 18 -0.274 -12.470 5.483 1.00 0.00 O ATOM 304 CB ARG A 18 -1.503 -9.316 5.529 1.00 0.00 C ATOM 305 CG ARG A 18 -2.747 -10.124 5.904 1.00 0.00 C ATOM 306 CD ARG A 18 -3.706 -10.169 4.712 1.00 0.00 C ATOM 307 NE ARG A 18 -5.029 -9.774 5.269 1.00 0.00 N ATOM 308 CZ ARG A 18 -6.010 -9.469 4.463 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.766 -8.835 3.349 1.00 0.00 N ATOM 310 NH2 ARG A 18 -7.234 -9.799 4.771 1.00 0.00 N ATOM 0 H ARG A 18 0.685 -8.424 4.980 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.282 -10.437 6.936 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.507 -8.359 6.051 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.507 -9.097 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.463 -11.136 6.194 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.241 -9.673 6.765 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.389 -9.486 3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.744 -11.166 4.273 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.169 -9.742 6.279 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.809 -8.578 3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.532 -8.597 2.719 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.425 -10.295 5.641 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.000 -9.561 4.141 1.00 0.00 H new ATOM 324 N LEU A 19 0.192 -11.173 3.769 1.00 0.00 N ATOM 325 CA LEU A 19 0.361 -12.345 2.869 1.00 0.00 C ATOM 326 C LEU A 19 1.670 -13.055 3.212 1.00 0.00 C ATOM 327 O LEU A 19 1.774 -14.263 3.135 1.00 0.00 O ATOM 328 CB LEU A 19 0.413 -11.760 1.457 1.00 0.00 C ATOM 329 CG LEU A 19 0.601 -12.891 0.443 1.00 0.00 C ATOM 330 CD1 LEU A 19 -0.690 -13.081 -0.355 1.00 0.00 C ATOM 331 CD2 LEU A 19 1.742 -12.534 -0.511 1.00 0.00 C ATOM 0 H LEU A 19 0.335 -10.263 3.330 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.443 -13.075 2.966 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.506 -11.215 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.233 -11.046 1.378 1.00 0.00 H new ATOM 0 HG LEU A 19 0.842 -13.815 0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.556 -13.886 -1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.504 -13.334 0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.931 -12.158 -0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.877 -13.339 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.501 -11.610 -1.037 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.662 -12.398 0.057 1.00 0.00 H new ATOM 343 N VAL A 20 2.669 -12.309 3.601 1.00 0.00 N ATOM 344 CA VAL A 20 3.970 -12.938 3.964 1.00 0.00 C ATOM 345 C VAL A 20 3.824 -13.713 5.275 1.00 0.00 C ATOM 346 O VAL A 20 4.508 -14.689 5.510 1.00 0.00 O ATOM 347 CB VAL A 20 4.946 -11.773 4.134 1.00 0.00 C ATOM 348 CG1 VAL A 20 6.186 -12.250 4.892 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.361 -11.250 2.758 1.00 0.00 C ATOM 0 H VAL A 20 2.640 -11.293 3.683 1.00 0.00 H new ATOM 0 HA VAL A 20 4.314 -13.644 3.209 1.00 0.00 H new ATOM 0 HB VAL A 20 4.462 -10.975 4.696 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.881 -11.419 5.013 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.892 -12.622 5.873 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.670 -13.049 4.331 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.057 -10.420 2.879 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.844 -12.049 2.196 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.478 -10.908 2.217 1.00 0.00 H new ATOM 359 N THR A 21 2.935 -13.285 6.130 1.00 0.00 N ATOM 360 CA THR A 21 2.746 -13.999 7.426 1.00 0.00 C ATOM 361 C THR A 21 1.930 -15.277 7.210 1.00 0.00 C ATOM 362 O THR A 21 2.063 -16.241 7.939 1.00 0.00 O ATOM 363 CB THR A 21 1.980 -13.015 8.312 1.00 0.00 C ATOM 364 OG1 THR A 21 2.867 -12.004 8.770 1.00 0.00 O ATOM 365 CG2 THR A 21 1.387 -13.758 9.511 1.00 0.00 C ATOM 0 H THR A 21 2.333 -12.474 5.988 1.00 0.00 H new ATOM 0 HA THR A 21 3.693 -14.299 7.876 1.00 0.00 H new ATOM 0 HB THR A 21 1.174 -12.559 7.737 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.853 -11.249 8.146 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.842 -13.055 10.141 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.706 -14.533 9.158 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.190 -14.216 10.089 1.00 0.00 H new ATOM 373 N GLY A 22 1.087 -15.291 6.215 1.00 0.00 N ATOM 374 CA GLY A 22 0.264 -16.506 5.952 1.00 0.00 C ATOM 375 C GLY A 22 -1.218 -16.130 5.954 1.00 0.00 C ATOM 376 O GLY A 22 -1.627 -15.421 6.858 1.00 0.00 O ATOM 377 OXT GLY A 22 -1.918 -16.558 5.052 1.00 0.00 O ATOM 0 H GLY A 22 0.932 -14.514 5.572 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.538 -16.942 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.459 -17.262 6.713 1.00 0.00 H new TER 381 GLY A 22