USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 Single : A 2 TYR OH : rot 30:sc= -2.47! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 79:sc= -0.993 USER MOD Single : A 8 HIS : no HD1:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.82 K(o=-1.8,f=-6.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -32:sc= -0.214 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.160 -1.299 -1.937 1.00 62.05 N ATOM 24 CA TYR A 2 -0.573 -1.978 -2.999 1.00 50.03 C ATOM 25 C TYR A 2 -1.541 -1.022 -3.690 1.00 60.21 C ATOM 26 O TYR A 2 -2.683 -1.379 -3.977 1.00 60.23 O ATOM 27 CB TYR A 2 -1.338 -3.176 -2.434 1.00 41.11 C ATOM 28 CG TYR A 2 -1.474 -4.323 -3.410 1.00 54.53 C ATOM 29 CD1 TYR A 2 -1.690 -4.088 -4.763 1.00 0.24 C ATOM 30 CD2 TYR A 2 -1.387 -5.641 -2.980 1.00 45.11 C ATOM 31 CE1 TYR A 2 -1.816 -5.132 -5.658 1.00 20.44 C ATOM 32 CE2 TYR A 2 -1.510 -6.692 -3.868 1.00 42.24 C ATOM 33 CZ TYR A 2 -1.725 -6.432 -5.206 1.00 20.51 C ATOM 34 OH TYR A 2 -1.849 -7.476 -6.095 1.00 5.24 O ATOM 0 HA TYR A 2 0.149 -2.331 -3.736 1.00 50.03 H new ATOM 0 HB2 TYR A 2 -0.829 -3.531 -1.538 1.00 41.11 H new ATOM 0 HB3 TYR A 2 -2.332 -2.850 -2.128 1.00 41.11 H new ATOM 0 HD1 TYR A 2 -1.760 -3.071 -5.120 1.00 0.24 H new ATOM 0 HD2 TYR A 2 -1.220 -5.848 -1.933 1.00 45.11 H new ATOM 0 HE1 TYR A 2 -1.985 -4.932 -6.706 1.00 20.44 H new ATOM 0 HE2 TYR A 2 -1.438 -7.711 -3.517 1.00 42.24 H new ATOM 0 HH TYR A 2 -1.525 -7.195 -6.976 1.00 5.24 H new ATOM 44 N GLU A 3 -1.074 0.194 -3.954 1.00 11.20 N ATOM 45 CA GLU A 3 -1.898 1.202 -4.611 1.00 51.00 C ATOM 46 C GLU A 3 -1.315 1.580 -5.970 1.00 35.31 C ATOM 47 O GLU A 3 -1.947 1.373 -7.007 1.00 11.34 O ATOM 48 CB GLU A 3 -2.018 2.448 -3.731 1.00 5.00 C ATOM 49 CG GLU A 3 -2.575 2.164 -2.346 1.00 64.02 C ATOM 50 CD GLU A 3 -3.516 3.250 -1.862 1.00 60.30 C ATOM 51 OE1 GLU A 3 -3.354 4.411 -2.292 1.00 31.15 O ATOM 52 OE2 GLU A 3 -4.415 2.937 -1.053 1.00 50.24 O ATOM 0 H GLU A 3 -0.130 0.505 -3.723 1.00 11.20 H new ATOM 0 HA GLU A 3 -2.890 0.778 -4.766 1.00 51.00 H new ATOM 0 HB2 GLU A 3 -1.035 2.908 -3.631 1.00 5.00 H new ATOM 0 HB3 GLU A 3 -2.660 3.174 -4.230 1.00 5.00 H new ATOM 0 HG2 GLU A 3 -3.103 1.210 -2.359 1.00 64.02 H new ATOM 0 HG3 GLU A 3 -1.750 2.062 -1.641 1.00 64.02 H new ATOM 59 N ILE A 4 -0.108 2.134 -5.956 1.00 30.01 N ATOM 60 CA ILE A 4 0.560 2.540 -7.186 1.00 70.01 C ATOM 61 C ILE A 4 1.969 1.963 -7.263 1.00 24.04 C ATOM 62 O ILE A 4 2.785 2.392 -8.079 1.00 43.41 O ATOM 63 CB ILE A 4 0.638 4.074 -7.305 1.00 20.53 C ATOM 64 CG1 ILE A 4 -0.688 4.708 -6.881 1.00 32.25 C ATOM 65 CG2 ILE A 4 0.993 4.477 -8.728 1.00 4.32 C ATOM 66 CD1 ILE A 4 -1.872 4.235 -7.695 1.00 41.11 C ATOM 0 H ILE A 4 0.428 2.312 -5.106 1.00 30.01 H new ATOM 0 HA ILE A 4 -0.035 2.150 -8.011 1.00 70.01 H new ATOM 0 HB ILE A 4 1.421 4.436 -6.639 1.00 20.53 H new ATOM 0 HG12 ILE A 4 -0.868 4.485 -5.829 1.00 32.25 H new ATOM 0 HG13 ILE A 4 -0.607 5.792 -6.968 1.00 32.25 H new ATOM 0 HG21 ILE A 4 1.044 5.564 -8.796 1.00 4.32 H new ATOM 0 HG22 ILE A 4 1.959 4.050 -8.997 1.00 4.32 H new ATOM 0 HG23 ILE A 4 0.230 4.106 -9.412 1.00 4.32 H new ATOM 0 HD11 ILE A 4 -2.778 4.726 -7.339 1.00 41.11 H new ATOM 0 HD12 ILE A 4 -1.714 4.482 -8.745 1.00 41.11 H new ATOM 0 HD13 ILE A 4 -1.979 3.155 -7.589 1.00 41.11 H new ATOM 78 N THR A 5 2.250 0.985 -6.407 1.00 31.20 N ATOM 79 CA THR A 5 3.560 0.348 -6.377 1.00 63.44 C ATOM 80 C THR A 5 3.483 -1.091 -6.876 1.00 24.03 C ATOM 81 O THR A 5 4.120 -1.451 -7.866 1.00 70.35 O ATOM 82 CB THR A 5 4.157 0.356 -4.957 1.00 60.24 C ATOM 83 OG1 THR A 5 4.609 1.673 -4.623 1.00 52.05 O ATOM 84 CG2 THR A 5 5.315 -0.625 -4.851 1.00 40.03 C ATOM 0 H THR A 5 1.587 0.617 -5.725 1.00 31.20 H new ATOM 0 HA THR A 5 4.207 0.925 -7.038 1.00 63.44 H new ATOM 0 HB THR A 5 3.378 0.051 -4.258 1.00 60.24 H new ATOM 0 HG1 THR A 5 4.986 1.670 -3.718 1.00 52.05 H new ATOM 0 HG21 THR A 5 5.720 -0.602 -3.839 1.00 40.03 H new ATOM 0 HG22 THR A 5 4.961 -1.631 -5.077 1.00 40.03 H new ATOM 0 HG23 THR A 5 6.094 -0.346 -5.560 1.00 40.03 H new ATOM 92 N THR A 6 2.699 -1.911 -6.183 1.00 62.31 N ATOM 93 CA THR A 6 2.539 -3.311 -6.555 1.00 64.41 C ATOM 94 C THR A 6 1.299 -3.513 -7.417 1.00 75.02 C ATOM 95 O THR A 6 1.143 -4.549 -8.064 1.00 53.04 O ATOM 96 CB THR A 6 2.439 -4.215 -5.312 1.00 22.12 C ATOM 97 OG1 THR A 6 1.174 -4.025 -4.668 1.00 43.43 O ATOM 98 CG2 THR A 6 3.563 -3.914 -4.332 1.00 10.32 C ATOM 0 H THR A 6 2.165 -1.629 -5.361 1.00 62.31 H new ATOM 0 HA THR A 6 3.424 -3.589 -7.127 1.00 64.41 H new ATOM 0 HB THR A 6 2.529 -5.252 -5.636 1.00 22.12 H new ATOM 0 HG1 THR A 6 0.481 -4.516 -5.157 1.00 43.43 H new ATOM 0 HG21 THR A 6 3.471 -4.565 -3.462 1.00 10.32 H new ATOM 0 HG22 THR A 6 4.524 -4.088 -4.816 1.00 10.32 H new ATOM 0 HG23 THR A 6 3.500 -2.873 -4.015 1.00 10.32 H new ATOM 106 N ILE A 7 0.419 -2.517 -7.422 1.00 31.10 N ATOM 107 CA ILE A 7 -0.807 -2.586 -8.207 1.00 15.52 C ATOM 108 C ILE A 7 -0.501 -2.738 -9.693 1.00 14.41 C ATOM 109 O ILE A 7 -1.288 -3.315 -10.444 1.00 31.10 O ATOM 110 CB ILE A 7 -1.679 -1.333 -7.999 1.00 73.02 C ATOM 111 CG1 ILE A 7 -3.145 -1.730 -7.813 1.00 71.35 C ATOM 112 CG2 ILE A 7 -1.528 -0.381 -9.176 1.00 62.23 C ATOM 113 CD1 ILE A 7 -3.995 -0.637 -7.203 1.00 63.55 C ATOM 0 H ILE A 7 0.532 -1.653 -6.891 1.00 31.10 H new ATOM 0 HA ILE A 7 -1.355 -3.462 -7.860 1.00 15.52 H new ATOM 0 HB ILE A 7 -1.343 -0.821 -7.097 1.00 73.02 H new ATOM 0 HG12 ILE A 7 -3.563 -2.007 -8.781 1.00 71.35 H new ATOM 0 HG13 ILE A 7 -3.196 -2.615 -7.179 1.00 71.35 H new ATOM 0 HG21 ILE A 7 -2.150 0.499 -9.014 1.00 62.23 H new ATOM 0 HG22 ILE A 7 -0.485 -0.077 -9.266 1.00 62.23 H new ATOM 0 HG23 ILE A 7 -1.840 -0.883 -10.092 1.00 62.23 H new ATOM 0 HD11 ILE A 7 -5.022 -0.989 -7.101 1.00 63.55 H new ATOM 0 HD12 ILE A 7 -3.601 -0.376 -6.221 1.00 63.55 H new ATOM 0 HD13 ILE A 7 -3.975 0.242 -7.847 1.00 63.55 H new ATOM 125 N HIS A 8 0.648 -2.217 -10.111 1.00 50.21 N ATOM 126 CA HIS A 8 1.060 -2.297 -11.508 1.00 0.30 C ATOM 127 C HIS A 8 2.181 -3.316 -11.686 1.00 61.23 C ATOM 128 O HIS A 8 2.740 -3.454 -12.773 1.00 62.23 O ATOM 129 CB HIS A 8 1.518 -0.926 -12.006 1.00 10.52 C ATOM 130 CG HIS A 8 0.630 -0.345 -13.062 1.00 54.44 C ATOM 131 ND1 HIS A 8 0.034 0.894 -12.948 1.00 31.34 N ATOM 132 CD2 HIS A 8 0.238 -0.839 -14.260 1.00 62.11 C ATOM 133 CE1 HIS A 8 -0.687 1.135 -14.028 1.00 41.00 C ATOM 134 NE2 HIS A 8 -0.579 0.099 -14.841 1.00 14.25 N ATOM 0 H HIS A 8 1.310 -1.735 -9.503 1.00 50.21 H new ATOM 0 HA HIS A 8 0.201 -2.621 -12.096 1.00 0.30 H new ATOM 0 HB2 HIS A 8 1.562 -0.238 -11.162 1.00 10.52 H new ATOM 0 HB3 HIS A 8 2.530 -1.012 -12.401 1.00 10.52 H new ATOM 0 HD2 HIS A 8 0.516 -1.794 -14.681 1.00 62.11 H new ATOM 0 HE1 HIS A 8 -1.266 2.027 -14.215 1.00 41.00 H new ATOM 0 HE2 HIS A 8 -1.029 0.011 -15.752 1.00 14.25 H new ATOM 142 N ASN A 9 2.504 -4.027 -10.611 1.00 24.21 N ATOM 143 CA ASN A 9 3.560 -5.033 -10.649 1.00 33.04 C ATOM 144 C ASN A 9 2.977 -6.437 -10.521 1.00 64.55 C ATOM 145 O ASN A 9 3.474 -7.385 -11.132 1.00 70.01 O ATOM 146 CB ASN A 9 4.570 -4.784 -9.527 1.00 22.41 C ATOM 147 CG ASN A 9 5.171 -3.393 -9.588 1.00 31.22 C ATOM 148 OD1 ASN A 9 4.817 -2.589 -10.450 1.00 72.34 O ATOM 149 ND2 ASN A 9 6.085 -3.103 -8.670 1.00 23.14 N ATOM 0 H ASN A 9 2.050 -3.926 -9.703 1.00 24.21 H new ATOM 0 HA ASN A 9 4.068 -4.955 -11.610 1.00 33.04 H new ATOM 0 HB2 ASN A 9 4.080 -4.923 -8.563 1.00 22.41 H new ATOM 0 HB3 ASN A 9 5.368 -5.524 -9.589 1.00 22.41 H new ATOM 0 HD21 ASN A 9 6.524 -2.182 -8.661 1.00 23.14 H new ATOM 0 HD22 ASN A 9 6.348 -3.801 -7.974 1.00 23.14 H new ATOM 156 N LEU A 10 1.922 -6.564 -9.725 1.00 74.23 N ATOM 157 CA LEU A 10 1.270 -7.853 -9.518 1.00 40.10 C ATOM 158 C LEU A 10 -0.068 -7.910 -10.248 1.00 31.11 C ATOM 159 O LEU A 10 -0.745 -8.939 -10.246 1.00 1.44 O ATOM 160 CB LEU A 10 1.060 -8.106 -8.024 1.00 63.11 C ATOM 161 CG LEU A 10 0.211 -9.325 -7.663 1.00 24.44 C ATOM 162 CD1 LEU A 10 0.746 -10.571 -8.352 1.00 32.21 C ATOM 163 CD2 LEU A 10 0.176 -9.522 -6.154 1.00 75.11 C ATOM 0 H LEU A 10 1.499 -5.790 -9.212 1.00 74.23 H new ATOM 0 HA LEU A 10 1.918 -8.630 -9.924 1.00 40.10 H new ATOM 0 HB2 LEU A 10 2.037 -8.217 -7.554 1.00 63.11 H new ATOM 0 HB3 LEU A 10 0.595 -7.222 -7.588 1.00 63.11 H new ATOM 0 HG LEU A 10 -0.807 -9.151 -8.011 1.00 24.44 H new ATOM 0 HD11 LEU A 10 0.129 -11.429 -8.083 1.00 32.21 H new ATOM 0 HD12 LEU A 10 0.719 -10.429 -9.432 1.00 32.21 H new ATOM 0 HD13 LEU A 10 1.773 -10.749 -8.035 1.00 32.21 H new ATOM 0 HD21 LEU A 10 -0.433 -10.394 -5.915 1.00 75.11 H new ATOM 0 HD22 LEU A 10 1.190 -9.674 -5.783 1.00 75.11 H new ATOM 0 HD23 LEU A 10 -0.254 -8.639 -5.682 1.00 75.11 H new ATOM 175 N PHE A 11 -0.443 -6.799 -10.874 1.00 21.34 N ATOM 176 CA PHE A 11 -1.700 -6.723 -11.609 1.00 62.22 C ATOM 177 C PHE A 11 -1.454 -6.356 -13.070 1.00 2.34 C ATOM 178 O PHE A 11 -2.383 -6.317 -13.876 1.00 71.21 O ATOM 179 CB PHE A 11 -2.632 -5.696 -10.963 1.00 61.12 C ATOM 180 CG PHE A 11 -4.009 -6.228 -10.685 1.00 3.24 C ATOM 181 CD1 PHE A 11 -4.262 -6.966 -9.540 1.00 13.45 C ATOM 182 CD2 PHE A 11 -5.049 -5.990 -11.568 1.00 73.31 C ATOM 183 CE1 PHE A 11 -5.528 -7.456 -9.280 1.00 32.11 C ATOM 184 CE2 PHE A 11 -6.317 -6.478 -11.314 1.00 12.24 C ATOM 185 CZ PHE A 11 -6.557 -7.213 -10.169 1.00 3.42 C ATOM 0 H PHE A 11 0.106 -5.939 -10.887 1.00 21.34 H new ATOM 0 HA PHE A 11 -2.173 -7.704 -11.574 1.00 62.22 H new ATOM 0 HB2 PHE A 11 -2.189 -5.352 -10.029 1.00 61.12 H new ATOM 0 HB3 PHE A 11 -2.712 -4.828 -11.617 1.00 61.12 H new ATOM 0 HD1 PHE A 11 -3.461 -7.161 -8.843 1.00 13.45 H new ATOM 0 HD2 PHE A 11 -4.867 -5.417 -12.465 1.00 73.31 H new ATOM 0 HE1 PHE A 11 -5.713 -8.028 -8.383 1.00 32.11 H new ATOM 0 HE2 PHE A 11 -7.120 -6.285 -12.010 1.00 12.24 H new ATOM 0 HZ PHE A 11 -7.547 -7.597 -9.969 1.00 3.42 H new ATOM 195 N ARG A 12 -0.196 -6.086 -13.402 1.00 5.02 N ATOM 196 CA ARG A 12 0.173 -5.720 -14.764 1.00 3.31 C ATOM 197 C ARG A 12 -0.409 -6.709 -15.769 1.00 64.14 C ATOM 198 O ARG A 12 -0.805 -6.330 -16.872 1.00 21.22 O ATOM 199 CB ARG A 12 1.696 -5.668 -14.906 1.00 54.51 C ATOM 200 CG ARG A 12 2.411 -6.822 -14.224 1.00 60.22 C ATOM 201 CD ARG A 12 3.685 -7.202 -14.962 1.00 5.40 C ATOM 202 NE ARG A 12 4.882 -6.880 -14.189 1.00 11.02 N ATOM 203 CZ ARG A 12 6.115 -7.176 -14.585 1.00 53.13 C ATOM 204 NH1 ARG A 12 6.312 -7.797 -15.740 1.00 42.41 N ATOM 205 NH2 ARG A 12 7.153 -6.850 -13.826 1.00 62.31 N ATOM 0 H ARG A 12 0.585 -6.114 -12.746 1.00 5.02 H new ATOM 0 HA ARG A 12 -0.238 -4.732 -14.972 1.00 3.31 H new ATOM 0 HB2 ARG A 12 1.954 -5.667 -15.965 1.00 54.51 H new ATOM 0 HB3 ARG A 12 2.059 -4.729 -14.489 1.00 54.51 H new ATOM 0 HG2 ARG A 12 2.652 -6.546 -13.197 1.00 60.22 H new ATOM 0 HG3 ARG A 12 1.747 -7.685 -14.175 1.00 60.22 H new ATOM 0 HD2 ARG A 12 3.672 -8.269 -15.182 1.00 5.40 H new ATOM 0 HD3 ARG A 12 3.720 -6.680 -15.918 1.00 5.40 H new ATOM 0 HE ARG A 12 4.765 -6.401 -13.296 1.00 11.02 H new ATOM 0 HH11 ARG A 12 5.516 -8.048 -16.326 1.00 42.41 H new ATOM 0 HH12 ARG A 12 7.260 -8.023 -16.042 1.00 42.41 H new ATOM 0 HH21 ARG A 12 7.005 -6.372 -12.937 1.00 62.31 H new ATOM 0 HH22 ARG A 12 8.099 -7.078 -14.131 1.00 62.31 H new ATOM 219 N LYS A 13 -0.456 -7.979 -15.382 1.00 35.10 N ATOM 220 CA LYS A 13 -0.990 -9.024 -16.248 1.00 11.03 C ATOM 221 C LYS A 13 -2.465 -8.778 -16.552 1.00 24.45 C ATOM 222 O LYS A 13 -2.906 -8.920 -17.693 1.00 22.12 O ATOM 223 CB LYS A 13 -0.815 -10.396 -15.593 1.00 70.10 C ATOM 224 CG LYS A 13 0.624 -10.718 -15.231 1.00 25.02 C ATOM 225 CD LYS A 13 0.751 -11.152 -13.780 1.00 72.32 C ATOM 226 CE LYS A 13 1.780 -12.261 -13.618 1.00 14.21 C ATOM 227 NZ LYS A 13 3.130 -11.721 -13.298 1.00 22.43 N ATOM 0 H LYS A 13 -0.131 -8.310 -14.474 1.00 35.10 H new ATOM 0 HA LYS A 13 -0.436 -9.003 -17.186 1.00 11.03 H new ATOM 0 HB2 LYS A 13 -1.426 -10.439 -14.691 1.00 70.10 H new ATOM 0 HB3 LYS A 13 -1.191 -11.163 -16.270 1.00 70.10 H new ATOM 0 HG2 LYS A 13 0.995 -11.509 -15.882 1.00 25.02 H new ATOM 0 HG3 LYS A 13 1.249 -9.842 -15.406 1.00 25.02 H new ATOM 0 HD2 LYS A 13 1.036 -10.297 -13.167 1.00 72.32 H new ATOM 0 HD3 LYS A 13 -0.217 -11.496 -13.416 1.00 72.32 H new ATOM 0 HE2 LYS A 13 1.462 -12.938 -12.825 1.00 14.21 H new ATOM 0 HE3 LYS A 13 1.831 -12.846 -14.536 1.00 14.21 H new ATOM 0 HZ1 LYS A 13 3.803 -12.507 -13.195 1.00 22.43 H new ATOM 0 HZ2 LYS A 13 3.444 -11.094 -14.066 1.00 22.43 H new ATOM 0 HZ3 LYS A 13 3.087 -11.184 -12.409 1.00 22.43 H new ATOM 241 N LEU A 14 -3.222 -8.409 -15.525 1.00 2.53 N ATOM 242 CA LEU A 14 -4.647 -8.141 -15.682 1.00 73.43 C ATOM 243 C LEU A 14 -4.878 -6.780 -16.331 1.00 63.43 C ATOM 244 O LEU A 14 -5.654 -6.655 -17.279 1.00 63.23 O ATOM 245 CB LEU A 14 -5.350 -8.197 -14.325 1.00 21.23 C ATOM 246 CG LEU A 14 -5.390 -9.567 -13.646 1.00 11.34 C ATOM 247 CD1 LEU A 14 -6.208 -9.504 -12.365 1.00 52.31 C ATOM 248 CD2 LEU A 14 -5.957 -10.615 -14.592 1.00 13.21 C ATOM 0 H LEU A 14 -2.873 -8.289 -14.574 1.00 2.53 H new ATOM 0 HA LEU A 14 -5.065 -8.909 -16.333 1.00 73.43 H new ATOM 0 HB2 LEU A 14 -4.856 -7.495 -13.653 1.00 21.23 H new ATOM 0 HB3 LEU A 14 -6.374 -7.848 -14.454 1.00 21.23 H new ATOM 0 HG LEU A 14 -4.370 -9.853 -13.388 1.00 11.34 H new ATOM 0 HD11 LEU A 14 -6.225 -10.488 -11.896 1.00 52.31 H new ATOM 0 HD12 LEU A 14 -5.759 -8.784 -11.681 1.00 52.31 H new ATOM 0 HD13 LEU A 14 -7.227 -9.195 -12.599 1.00 52.31 H new ATOM 0 HD21 LEU A 14 -5.978 -11.583 -14.092 1.00 13.21 H new ATOM 0 HD22 LEU A 14 -6.970 -10.334 -14.881 1.00 13.21 H new ATOM 0 HD23 LEU A 14 -5.330 -10.679 -15.481 1.00 13.21 H new ATOM 260 N THR A 15 -4.197 -5.762 -15.816 1.00 4.42 N ATOM 261 CA THR A 15 -4.326 -4.410 -16.345 1.00 42.12 C ATOM 262 C THR A 15 -4.146 -4.393 -17.859 1.00 4.32 C ATOM 263 O THR A 15 -4.809 -3.632 -18.564 1.00 72.35 O ATOM 264 CB THR A 15 -3.299 -3.456 -15.706 1.00 42.15 C ATOM 265 OG1 THR A 15 -1.981 -3.773 -16.169 1.00 74.14 O ATOM 266 CG2 THR A 15 -3.345 -3.549 -14.189 1.00 3.12 C ATOM 0 H THR A 15 -3.550 -5.848 -15.032 1.00 4.42 H new ATOM 0 HA THR A 15 -5.331 -4.068 -16.097 1.00 42.12 H new ATOM 0 HB THR A 15 -3.551 -2.437 -15.999 1.00 42.15 H new ATOM 0 HG1 THR A 15 -1.918 -4.735 -16.344 1.00 74.14 H new ATOM 0 HG21 THR A 15 -2.611 -2.867 -13.760 1.00 3.12 H new ATOM 0 HG22 THR A 15 -4.341 -3.278 -13.838 1.00 3.12 H new ATOM 0 HG23 THR A 15 -3.116 -4.569 -13.880 1.00 3.12 H new ATOM 274 N HIS A 16 -3.244 -5.236 -18.353 1.00 14.15 N ATOM 275 CA HIS A 16 -2.978 -5.318 -19.784 1.00 71.13 C ATOM 276 C HIS A 16 -3.931 -6.300 -20.459 1.00 34.24 C ATOM 277 O HIS A 16 -4.222 -6.180 -21.649 1.00 22.11 O ATOM 278 CB HIS A 16 -1.530 -5.743 -20.032 1.00 34.24 C ATOM 279 CG HIS A 16 -1.199 -5.927 -21.481 1.00 13.23 C ATOM 280 ND1 HIS A 16 -1.017 -7.165 -22.060 1.00 40.20 N ATOM 281 CD2 HIS A 16 -1.020 -5.020 -22.470 1.00 24.24 C ATOM 282 CE1 HIS A 16 -0.738 -7.012 -23.342 1.00 44.31 C ATOM 283 NE2 HIS A 16 -0.734 -5.720 -23.616 1.00 45.42 N ATOM 0 H HIS A 16 -2.686 -5.871 -17.783 1.00 14.15 H new ATOM 0 HA HIS A 16 -3.138 -4.330 -20.215 1.00 71.13 H new ATOM 0 HB2 HIS A 16 -0.862 -4.993 -19.608 1.00 34.24 H new ATOM 0 HB3 HIS A 16 -1.338 -6.676 -19.503 1.00 34.24 H new ATOM 0 HD2 HIS A 16 -1.089 -3.946 -22.375 1.00 24.24 H new ATOM 0 HE1 HIS A 16 -0.546 -7.808 -24.046 1.00 44.31 H new ATOM 0 HE2 HIS A 16 -0.548 -5.309 -24.531 1.00 45.42 H new ATOM 291 N ARG A 17 -4.414 -7.271 -19.690 1.00 60.22 N ATOM 292 CA ARG A 17 -5.333 -8.275 -20.214 1.00 44.21 C ATOM 293 C ARG A 17 -6.768 -7.971 -19.793 1.00 45.24 C ATOM 294 O ARG A 17 -7.500 -7.278 -20.501 1.00 3.50 O ATOM 295 CB ARG A 17 -4.931 -9.668 -19.727 1.00 33.24 C ATOM 296 CG ARG A 17 -3.635 -10.177 -20.336 1.00 51.21 C ATOM 297 CD ARG A 17 -3.150 -11.439 -19.641 1.00 32.24 C ATOM 298 NE ARG A 17 -3.196 -12.602 -20.523 1.00 20.11 N ATOM 299 CZ ARG A 17 -2.738 -13.802 -20.182 1.00 51.41 C ATOM 300 NH1 ARG A 17 -2.203 -13.995 -18.984 1.00 73.05 N ATOM 301 NH2 ARG A 17 -2.815 -14.811 -21.040 1.00 52.11 N ATOM 0 H ARG A 17 -4.184 -7.384 -18.703 1.00 60.22 H new ATOM 0 HA ARG A 17 -5.279 -8.249 -21.302 1.00 44.21 H new ATOM 0 HB2 ARG A 17 -4.829 -9.649 -18.642 1.00 33.24 H new ATOM 0 HB3 ARG A 17 -5.732 -10.370 -19.960 1.00 33.24 H new ATOM 0 HG2 ARG A 17 -3.785 -10.379 -21.396 1.00 51.21 H new ATOM 0 HG3 ARG A 17 -2.870 -9.404 -20.264 1.00 51.21 H new ATOM 0 HD2 ARG A 17 -2.129 -11.290 -19.291 1.00 32.24 H new ATOM 0 HD3 ARG A 17 -3.765 -11.627 -18.761 1.00 32.24 H new ATOM 0 HE ARG A 17 -3.602 -12.487 -21.452 1.00 20.11 H new ATOM 0 HH11 ARG A 17 -2.142 -13.221 -18.322 1.00 73.05 H new ATOM 0 HH12 ARG A 17 -1.852 -14.917 -18.725 1.00 73.05 H new ATOM 0 HH21 ARG A 17 -3.226 -14.666 -21.962 1.00 52.11 H new ATOM 0 HH22 ARG A 17 -2.463 -15.732 -20.777 1.00 52.11 H new ATOM 315 N LEU A 18 -7.163 -8.494 -18.638 1.00 72.03 N ATOM 316 CA LEU A 18 -8.511 -8.279 -18.123 1.00 20.31 C ATOM 317 C LEU A 18 -8.469 -7.646 -16.736 1.00 31.01 C ATOM 318 O LEU A 18 -8.689 -8.318 -15.728 1.00 64.31 O ATOM 319 CB LEU A 18 -9.274 -9.604 -18.069 1.00 14.35 C ATOM 320 CG LEU A 18 -8.599 -10.736 -17.294 1.00 72.45 C ATOM 321 CD1 LEU A 18 -9.580 -11.380 -16.326 1.00 5.40 C ATOM 322 CD2 LEU A 18 -8.035 -11.775 -18.253 1.00 4.20 C ATOM 0 H LEU A 18 -6.570 -9.070 -18.040 1.00 72.03 H new ATOM 0 HA LEU A 18 -9.027 -7.596 -18.798 1.00 20.31 H new ATOM 0 HB2 LEU A 18 -10.252 -9.419 -17.625 1.00 14.35 H new ATOM 0 HB3 LEU A 18 -9.447 -9.943 -19.091 1.00 14.35 H new ATOM 0 HG LEU A 18 -7.775 -10.315 -16.718 1.00 72.45 H new ATOM 0 HD11 LEU A 18 -9.082 -12.183 -15.784 1.00 5.40 H new ATOM 0 HD12 LEU A 18 -9.937 -10.632 -15.619 1.00 5.40 H new ATOM 0 HD13 LEU A 18 -10.425 -11.787 -16.881 1.00 5.40 H new ATOM 0 HD21 LEU A 18 -7.558 -12.574 -17.685 1.00 4.20 H new ATOM 0 HD22 LEU A 18 -8.843 -12.191 -18.855 1.00 4.20 H new ATOM 0 HD23 LEU A 18 -7.300 -11.306 -18.907 1.00 4.20 H new ATOM 334 N PHE A 19 -8.188 -6.348 -16.692 1.00 42.00 N ATOM 335 CA PHE A 19 -8.118 -5.623 -15.429 1.00 35.04 C ATOM 336 C PHE A 19 -9.356 -5.893 -14.578 1.00 20.42 C ATOM 337 O PHE A 19 -9.276 -6.544 -13.536 1.00 2.13 O ATOM 338 CB PHE A 19 -7.980 -4.121 -15.685 1.00 53.11 C ATOM 339 CG PHE A 19 -7.527 -3.346 -14.481 1.00 22.42 C ATOM 340 CD1 PHE A 19 -6.479 -3.806 -13.699 1.00 70.23 C ATOM 341 CD2 PHE A 19 -8.148 -2.158 -14.130 1.00 63.44 C ATOM 342 CE1 PHE A 19 -6.060 -3.096 -12.590 1.00 54.22 C ATOM 343 CE2 PHE A 19 -7.733 -1.443 -13.023 1.00 31.44 C ATOM 344 CZ PHE A 19 -6.687 -1.912 -12.252 1.00 73.31 C ATOM 0 H PHE A 19 -8.005 -5.777 -17.517 1.00 42.00 H new ATOM 0 HA PHE A 19 -7.241 -5.974 -14.886 1.00 35.04 H new ATOM 0 HB2 PHE A 19 -7.270 -3.963 -16.497 1.00 53.11 H new ATOM 0 HB3 PHE A 19 -8.940 -3.728 -16.020 1.00 53.11 H new ATOM 0 HD1 PHE A 19 -5.984 -4.730 -13.959 1.00 70.23 H new ATOM 0 HD2 PHE A 19 -8.966 -1.787 -14.729 1.00 63.44 H new ATOM 0 HE1 PHE A 19 -5.243 -3.466 -11.988 1.00 54.22 H new ATOM 0 HE2 PHE A 19 -8.226 -0.518 -12.761 1.00 31.44 H new ATOM 0 HZ PHE A 19 -6.360 -1.354 -11.387 1.00 73.31 H new