USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 ASN : amide:sc= -1.86! C(o=-1.9!,f=-6.9!) USER MOD Single : A 1 GLU N :NH3+ -145:sc= 0.0024 (180deg=-0.66) USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= -0.249 (180deg=-0.989) USER MOD Single : A 14 HIS : no HE2:sc= 0.118 K(o=0.12,f=-2.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= -0.66 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= -0.267 (180deg=-0.995) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.350 0.631 10.391 1.00 1.00 N ATOM 2 CA GLU A 1 -14.004 0.144 10.793 1.00 1.00 C ATOM 3 C GLU A 1 -12.904 0.985 10.159 1.00 1.00 C ATOM 4 O GLU A 1 -12.726 0.977 8.939 1.00 1.00 O ATOM 5 CB GLU A 1 -13.864 -1.315 10.359 1.00 1.00 C ATOM 6 CG GLU A 1 -15.050 -2.177 10.735 1.00 1.00 C ATOM 7 CD GLU A 1 -16.062 -2.297 9.613 1.00 1.00 C ATOM 8 OE1 GLU A 1 -16.946 -1.423 9.512 1.00 1.00 O ATOM 9 OE2 GLU A 1 -15.973 -3.276 8.837 1.00 1.00 O ATOM 0 H1 GLU A 1 -16.013 0.513 11.184 1.00 1.00 H new ATOM 0 H2 GLU A 1 -15.293 1.637 10.135 1.00 1.00 H new ATOM 0 H3 GLU A 1 -15.687 0.084 9.573 1.00 1.00 H new ATOM 0 HA GLU A 1 -13.902 0.227 11.875 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -13.727 -1.352 9.278 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -12.964 -1.734 10.809 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -14.699 -3.171 11.011 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -15.536 -1.756 11.615 1.00 1.00 H new ATOM 18 N ASP A 2 -12.170 1.709 10.993 1.00 1.00 N ATOM 19 CA ASP A 2 -11.086 2.559 10.515 1.00 1.00 C ATOM 20 C ASP A 2 -9.959 1.722 9.915 1.00 1.00 C ATOM 21 O ASP A 2 -8.926 1.513 10.549 1.00 1.00 O ATOM 22 CB ASP A 2 -10.545 3.421 11.657 1.00 1.00 C ATOM 23 CG ASP A 2 -11.242 4.764 11.750 1.00 1.00 C ATOM 24 OD1 ASP A 2 -12.477 4.783 11.924 1.00 1.00 O ATOM 25 OD2 ASP A 2 -10.550 5.800 11.642 1.00 1.00 O ATOM 0 H ASP A 2 -12.305 1.725 12.004 1.00 1.00 H new ATOM 0 HA ASP A 2 -11.485 3.208 9.736 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -10.665 2.887 12.600 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -9.476 3.579 11.514 1.00 1.00 H new ATOM 30 N CYS A 3 -10.167 1.249 8.693 1.00 1.00 N ATOM 31 CA CYS A 3 -9.165 0.441 8.009 1.00 1.00 C ATOM 32 C CYS A 3 -7.860 1.208 7.849 1.00 1.00 C ATOM 33 O CYS A 3 -7.791 2.399 8.151 1.00 1.00 O ATOM 34 CB CYS A 3 -9.688 -0.002 6.642 1.00 1.00 C ATOM 35 SG CYS A 3 -10.345 -1.702 6.616 1.00 1.00 S ATOM 0 H CYS A 3 -11.019 1.410 8.156 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.967 -0.442 8.617 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -10.473 0.685 6.324 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.882 0.076 5.913 1.00 1.00 H new ATOM 40 N ILE A 4 -6.822 0.526 7.375 1.00 1.00 N ATOM 41 CA ILE A 4 -5.523 1.154 7.183 1.00 1.00 C ATOM 42 C ILE A 4 -5.556 2.154 6.027 1.00 1.00 C ATOM 43 O ILE A 4 -6.183 1.899 4.998 1.00 1.00 O ATOM 44 CB ILE A 4 -4.419 0.114 6.922 1.00 1.00 C ATOM 45 CG1 ILE A 4 -4.653 -0.594 5.593 1.00 1.00 C ATOM 46 CG2 ILE A 4 -4.358 -0.886 8.065 1.00 1.00 C ATOM 47 CD1 ILE A 4 -3.716 -0.144 4.494 1.00 1.00 C ATOM 0 H ILE A 4 -6.857 -0.460 7.118 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.294 1.682 8.108 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.460 0.630 6.865 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -4.540 -1.668 5.738 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -5.681 -0.422 5.275 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -3.573 -1.616 7.868 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -4.141 -0.362 8.996 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -5.316 -1.398 8.152 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.941 -0.690 3.578 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.845 0.924 4.320 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -2.686 -0.341 4.791 1.00 1.00 H new ATOM 59 N PRO A 5 -4.876 3.305 6.176 1.00 1.00 N ATOM 60 CA PRO A 5 -4.836 4.335 5.132 1.00 1.00 C ATOM 61 C PRO A 5 -4.187 3.825 3.850 1.00 1.00 C ATOM 62 O PRO A 5 -3.314 2.955 3.886 1.00 1.00 O ATOM 63 CB PRO A 5 -3.988 5.455 5.746 1.00 1.00 C ATOM 64 CG PRO A 5 -3.957 5.179 7.207 1.00 1.00 C ATOM 65 CD PRO A 5 -4.098 3.696 7.360 1.00 1.00 C ATOM 0 HA PRO A 5 -5.837 4.657 4.846 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -2.982 5.460 5.327 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -4.423 6.433 5.541 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -3.023 5.528 7.648 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -4.766 5.701 7.718 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -3.128 3.200 7.385 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -4.613 3.434 8.284 1.00 1.00 H new ATOM 73 N LYS A 6 -4.617 4.369 2.716 1.00 1.00 N ATOM 74 CA LYS A 6 -4.072 3.968 1.425 1.00 1.00 C ATOM 75 C LYS A 6 -2.574 4.244 1.356 1.00 1.00 C ATOM 76 O LYS A 6 -2.027 4.965 2.190 1.00 1.00 O ATOM 77 CB LYS A 6 -4.791 4.701 0.294 1.00 1.00 C ATOM 78 CG LYS A 6 -6.221 4.235 0.077 1.00 1.00 C ATOM 79 CD LYS A 6 -6.970 5.155 -0.873 1.00 1.00 C ATOM 80 CE LYS A 6 -7.793 6.185 -0.119 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.810 5.546 0.760 1.00 1.00 N ATOM 0 H LYS A 6 -5.340 5.087 2.665 1.00 1.00 H new ATOM 0 HA LYS A 6 -4.230 2.896 1.310 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.795 5.769 0.510 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.229 4.565 -0.630 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -6.217 3.221 -0.324 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -6.741 4.197 1.034 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -6.259 5.663 -1.525 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.624 4.563 -1.514 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.132 6.808 0.484 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -8.290 6.844 -0.831 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.641 6.166 0.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.096 4.633 0.353 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.404 5.392 1.705 1.00 1.00 H new ATOM 95 N TRP A 7 -1.915 3.661 0.361 1.00 1.00 N ATOM 96 CA TRP A 7 -0.476 3.835 0.177 1.00 1.00 C ATOM 97 C TRP A 7 0.272 3.648 1.494 1.00 1.00 C ATOM 98 O TRP A 7 0.800 4.605 2.063 1.00 1.00 O ATOM 99 CB TRP A 7 -0.158 5.214 -0.420 1.00 1.00 C ATOM 100 CG TRP A 7 -1.337 6.125 -0.541 1.00 1.00 C ATOM 101 CD1 TRP A 7 -2.404 5.978 -1.381 1.00 1.00 C ATOM 102 CD2 TRP A 7 -1.574 7.328 0.195 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.289 7.014 -1.206 1.00 1.00 N ATOM 104 CE2 TRP A 7 -2.801 7.857 -0.246 1.00 1.00 C ATOM 105 CE3 TRP A 7 -0.868 8.010 1.189 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -3.337 9.033 0.273 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -1.398 9.178 1.703 1.00 1.00 C ATOM 108 CH2 TRP A 7 -2.624 9.678 1.244 1.00 1.00 C ATOM 0 H TRP A 7 -2.356 3.060 -0.335 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.141 3.070 -0.523 1.00 1.00 H new ATOM 0 HB2 TRP A 7 0.597 5.698 0.199 1.00 1.00 H new ATOM 0 HB3 TRP A 7 0.281 5.075 -1.408 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -2.533 5.166 -2.081 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.167 7.135 -1.710 1.00 1.00 H new ATOM 0 HE3 TRP A 7 0.077 7.631 1.550 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -4.281 9.421 -0.079 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -0.859 9.714 2.470 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -3.014 10.592 1.667 1.00 1.00 H new ATOM 119 N LYS A 8 0.310 2.410 1.975 1.00 1.00 N ATOM 120 CA LYS A 8 0.987 2.095 3.223 1.00 1.00 C ATOM 121 C LYS A 8 1.945 0.917 3.040 1.00 1.00 C ATOM 122 O LYS A 8 1.576 -0.104 2.462 1.00 1.00 O ATOM 123 CB LYS A 8 -0.045 1.773 4.304 1.00 1.00 C ATOM 124 CG LYS A 8 0.503 1.863 5.715 1.00 1.00 C ATOM 125 CD LYS A 8 1.230 0.590 6.103 1.00 1.00 C ATOM 126 CE LYS A 8 1.657 0.611 7.562 1.00 1.00 C ATOM 127 NZ LYS A 8 3.093 0.977 7.721 1.00 1.00 N ATOM 0 H LYS A 8 -0.122 1.608 1.516 1.00 1.00 H new ATOM 0 HA LYS A 8 1.571 2.963 3.530 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.887 2.458 4.206 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -0.432 0.768 4.137 1.00 1.00 H new ATOM 0 HG2 LYS A 8 1.184 2.711 5.790 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.313 2.046 6.414 1.00 1.00 H new ATOM 0 HD2 LYS A 8 0.582 -0.268 5.925 1.00 1.00 H new ATOM 0 HD3 LYS A 8 2.107 0.464 5.468 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.039 1.323 8.110 1.00 1.00 H new ATOM 0 HE3 LYS A 8 1.482 -0.370 8.005 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 3.341 0.979 8.731 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 3.685 0.284 7.220 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 3.256 1.924 7.323 1.00 1.00 H new ATOM 141 N GLY A 9 3.172 1.071 3.529 1.00 1.00 N ATOM 142 CA GLY A 9 4.168 0.018 3.412 1.00 1.00 C ATOM 143 C GLY A 9 3.645 -1.336 3.846 1.00 1.00 C ATOM 144 O GLY A 9 2.923 -1.443 4.837 1.00 1.00 O ATOM 0 H GLY A 9 3.497 1.911 4.007 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.506 -0.043 2.377 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.037 0.277 4.017 1.00 1.00 H new ATOM 148 N CYS A 10 4.016 -2.374 3.106 1.00 1.00 N ATOM 149 CA CYS A 10 3.582 -3.731 3.420 1.00 1.00 C ATOM 150 C CYS A 10 4.721 -4.556 4.022 1.00 1.00 C ATOM 151 O CYS A 10 4.525 -5.711 4.397 1.00 1.00 O ATOM 152 CB CYS A 10 3.047 -4.421 2.162 1.00 1.00 C ATOM 153 SG CYS A 10 4.327 -4.846 0.938 1.00 1.00 S ATOM 0 H CYS A 10 4.616 -2.303 2.284 1.00 1.00 H new ATOM 0 HA CYS A 10 2.785 -3.662 4.160 1.00 1.00 H new ATOM 0 HB2 CYS A 10 2.525 -5.332 2.456 1.00 1.00 H new ATOM 0 HB3 CYS A 10 2.311 -3.770 1.690 1.00 1.00 H new ATOM 158 N VAL A 11 5.909 -3.962 4.104 1.00 1.00 N ATOM 159 CA VAL A 11 7.069 -4.652 4.656 1.00 1.00 C ATOM 160 C VAL A 11 7.090 -4.573 6.179 1.00 1.00 C ATOM 161 O VAL A 11 7.987 -3.969 6.767 1.00 1.00 O ATOM 162 CB VAL A 11 8.381 -4.076 4.096 1.00 1.00 C ATOM 163 CG1 VAL A 11 9.566 -4.927 4.525 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.313 -3.963 2.580 1.00 1.00 C ATOM 0 H VAL A 11 6.092 -3.007 3.796 1.00 1.00 H new ATOM 0 HA VAL A 11 6.986 -5.697 4.358 1.00 1.00 H new ATOM 0 HB VAL A 11 8.519 -3.075 4.504 1.00 1.00 H new ATOM 0 HG11 VAL A 11 10.484 -4.503 4.119 1.00 1.00 H new ATOM 0 HG12 VAL A 11 9.625 -4.946 5.613 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.439 -5.943 4.151 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.250 -3.554 2.203 1.00 1.00 H new ATOM 0 HG22 VAL A 11 8.149 -4.950 2.149 1.00 1.00 H new ATOM 0 HG23 VAL A 11 7.491 -3.304 2.301 1.00 1.00 H new ATOM 174 N ASN A 12 6.096 -5.187 6.812 1.00 1.00 N ATOM 175 CA ASN A 12 5.995 -5.194 8.258 1.00 1.00 C ATOM 176 C ASN A 12 5.221 -6.421 8.744 1.00 1.00 C ATOM 177 O ASN A 12 5.816 -7.452 9.053 1.00 1.00 O ATOM 178 CB ASN A 12 5.344 -3.902 8.759 1.00 1.00 C ATOM 179 CG ASN A 12 4.252 -3.381 7.838 1.00 1.00 C ATOM 180 OD1 ASN A 12 3.847 -4.057 6.892 1.00 1.00 O ATOM 181 ND2 ASN A 12 3.768 -2.181 8.124 1.00 1.00 N ATOM 0 H ASN A 12 5.346 -5.689 6.337 1.00 1.00 H new ATOM 0 HA ASN A 12 7.002 -5.249 8.670 1.00 1.00 H new ATOM 0 HB2 ASN A 12 4.922 -4.076 9.749 1.00 1.00 H new ATOM 0 HB3 ASN A 12 6.112 -3.136 8.870 1.00 1.00 H new ATOM 0 HD21 ASN A 12 3.027 -1.780 7.549 1.00 1.00 H new ATOM 0 HD22 ASN A 12 4.136 -1.659 8.919 1.00 1.00 H new ATOM 188 N ARG A 13 3.896 -6.311 8.806 1.00 1.00 N ATOM 189 CA ARG A 13 3.061 -7.420 9.246 1.00 1.00 C ATOM 190 C ARG A 13 2.680 -8.324 8.079 1.00 1.00 C ATOM 191 O ARG A 13 2.162 -9.426 8.281 1.00 1.00 O ATOM 192 CB ARG A 13 1.799 -6.884 9.917 1.00 1.00 C ATOM 193 CG ARG A 13 0.981 -7.951 10.615 1.00 1.00 C ATOM 194 CD ARG A 13 0.638 -7.540 12.028 1.00 1.00 C ATOM 195 NE ARG A 13 -0.006 -8.572 12.762 1.00 1.00 N ATOM 196 CZ ARG A 13 -1.301 -8.649 12.952 1.00 1.00 C ATOM 197 NH1 ARG A 13 -2.154 -7.874 12.296 1.00 1.00 N ATOM 198 NH2 ARG A 13 -1.712 -9.528 13.807 1.00 1.00 N ATOM 0 H ARG A 13 3.381 -5.466 8.557 1.00 1.00 H new ATOM 0 HA ARG A 13 3.634 -8.011 9.961 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.080 -6.121 10.643 1.00 1.00 H new ATOM 0 HB3 ARG A 13 1.178 -6.396 9.166 1.00 1.00 H new ATOM 0 HG2 ARG A 13 0.064 -8.135 10.054 1.00 1.00 H new ATOM 0 HG3 ARG A 13 1.538 -8.888 10.631 1.00 1.00 H new ATOM 0 HD2 ARG A 13 1.550 -7.246 12.547 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -0.009 -6.663 11.999 1.00 1.00 H new ATOM 0 HE ARG A 13 0.579 -9.302 13.169 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -1.808 -7.193 11.620 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -3.156 -7.959 12.467 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -1.039 -10.119 14.295 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -2.710 -9.630 13.994 1.00 1.00 H new ATOM 212 N HIS A 14 2.934 -7.859 6.856 1.00 1.00 N ATOM 213 CA HIS A 14 2.613 -8.632 5.661 1.00 1.00 C ATOM 214 C HIS A 14 1.147 -9.057 5.664 1.00 1.00 C ATOM 215 O HIS A 14 0.819 -10.195 5.989 1.00 1.00 O ATOM 216 CB HIS A 14 3.522 -9.858 5.572 1.00 1.00 C ATOM 217 CG HIS A 14 4.480 -9.801 4.423 1.00 1.00 C ATOM 218 ND1 HIS A 14 4.915 -8.619 3.862 1.00 1.00 N ATOM 219 CD2 HIS A 14 5.090 -10.793 3.729 1.00 1.00 C ATOM 220 CE1 HIS A 14 5.749 -8.883 2.873 1.00 1.00 C ATOM 221 NE2 HIS A 14 5.873 -10.194 2.772 1.00 1.00 N ATOM 0 H HIS A 14 3.361 -6.952 6.669 1.00 1.00 H new ATOM 0 HA HIS A 14 2.780 -8.002 4.788 1.00 1.00 H new ATOM 0 HB2 HIS A 14 4.084 -9.953 6.501 1.00 1.00 H new ATOM 0 HB3 HIS A 14 2.906 -10.753 5.479 1.00 1.00 H new ATOM 0 HD1 HIS A 14 4.636 -7.686 4.164 1.00 1.00 H new ATOM 0 HD2 HIS A 14 4.981 -11.854 3.897 1.00 1.00 H new ATOM 0 HE1 HIS A 14 6.245 -8.152 2.252 1.00 1.00 H new ATOM 230 N GLY A 15 0.272 -8.124 5.298 1.00 1.00 N ATOM 231 CA GLY A 15 -1.149 -8.411 5.263 1.00 1.00 C ATOM 232 C GLY A 15 -1.963 -7.444 6.100 1.00 1.00 C ATOM 233 O GLY A 15 -3.167 -7.628 6.269 1.00 1.00 O ATOM 0 H GLY A 15 0.524 -7.174 5.025 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -1.497 -8.374 4.231 1.00 1.00 H new ATOM 0 HA3 GLY A 15 -1.319 -9.427 5.621 1.00 1.00 H new ATOM 237 N ASP A 16 -1.317 -6.409 6.624 1.00 1.00 N ATOM 238 CA ASP A 16 -1.997 -5.413 7.443 1.00 1.00 C ATOM 239 C ASP A 16 -2.939 -4.561 6.599 1.00 1.00 C ATOM 240 O ASP A 16 -3.786 -3.846 7.135 1.00 1.00 O ATOM 241 CB ASP A 16 -0.983 -4.519 8.149 1.00 1.00 C ATOM 242 CG ASP A 16 -1.533 -3.915 9.427 1.00 1.00 C ATOM 243 OD1 ASP A 16 -2.477 -4.494 9.998 1.00 1.00 O ATOM 244 OD2 ASP A 16 -1.014 -2.863 9.857 1.00 1.00 O ATOM 0 H ASP A 16 -0.320 -6.237 6.496 1.00 1.00 H new ATOM 0 HA ASP A 16 -2.586 -5.943 8.191 1.00 1.00 H new ATOM 0 HB2 ASP A 16 -0.090 -5.100 8.380 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -0.677 -3.719 7.475 1.00 1.00 H new ATOM 249 N CYS A 17 -2.791 -4.639 5.279 1.00 1.00 N ATOM 250 CA CYS A 17 -3.639 -3.875 4.370 1.00 1.00 C ATOM 251 C CYS A 17 -5.108 -4.241 4.574 1.00 1.00 C ATOM 252 O CYS A 17 -5.435 -5.398 4.834 1.00 1.00 O ATOM 253 CB CYS A 17 -3.216 -4.127 2.922 1.00 1.00 C ATOM 254 SG CYS A 17 -1.489 -3.660 2.564 1.00 1.00 S ATOM 0 H CYS A 17 -2.094 -5.222 4.816 1.00 1.00 H new ATOM 0 HA CYS A 17 -3.520 -2.814 4.588 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -3.351 -5.184 2.693 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.878 -3.570 2.258 1.00 1.00 H new ATOM 259 N CYS A 18 -5.990 -3.248 4.476 1.00 1.00 N ATOM 260 CA CYS A 18 -7.420 -3.478 4.668 1.00 1.00 C ATOM 261 C CYS A 18 -7.951 -4.544 3.701 1.00 1.00 C ATOM 262 O CYS A 18 -7.722 -5.734 3.906 1.00 1.00 O ATOM 263 CB CYS A 18 -8.190 -2.165 4.529 1.00 1.00 C ATOM 264 SG CYS A 18 -9.996 -2.332 4.719 1.00 1.00 S ATOM 0 H CYS A 18 -5.741 -2.281 4.266 1.00 1.00 H new ATOM 0 HA CYS A 18 -7.573 -3.859 5.678 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -7.821 -1.460 5.274 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.977 -1.734 3.551 1.00 1.00 H new ATOM 269 N GLU A 19 -8.650 -4.122 2.646 1.00 1.00 N ATOM 270 CA GLU A 19 -9.191 -5.063 1.671 1.00 1.00 C ATOM 271 C GLU A 19 -8.053 -5.795 0.961 1.00 1.00 C ATOM 272 O GLU A 19 -6.946 -5.890 1.491 1.00 1.00 O ATOM 273 CB GLU A 19 -10.068 -4.324 0.655 1.00 1.00 C ATOM 274 CG GLU A 19 -11.129 -3.440 1.295 1.00 1.00 C ATOM 275 CD GLU A 19 -12.370 -4.216 1.695 1.00 1.00 C ATOM 276 OE1 GLU A 19 -12.938 -4.916 0.831 1.00 1.00 O ATOM 277 OE2 GLU A 19 -12.773 -4.124 2.875 1.00 1.00 O ATOM 0 H GLU A 19 -8.852 -3.142 2.448 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.806 -5.797 2.191 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.432 -3.710 0.017 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.556 -5.054 0.010 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.709 -2.954 2.176 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.408 -2.650 0.598 1.00 1.00 H new ATOM 284 N GLY A 20 -8.323 -6.315 -0.233 1.00 1.00 N ATOM 285 CA GLY A 20 -7.303 -7.023 -0.973 1.00 1.00 C ATOM 286 C GLY A 20 -6.313 -6.094 -1.653 1.00 1.00 C ATOM 287 O GLY A 20 -5.936 -6.314 -2.804 1.00 1.00 O ATOM 0 H GLY A 20 -9.229 -6.257 -0.697 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.765 -7.686 -0.296 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.778 -7.653 -1.725 1.00 1.00 H new ATOM 291 N LEU A 21 -5.895 -5.054 -0.942 1.00 1.00 N ATOM 292 CA LEU A 21 -4.955 -4.087 -1.463 1.00 1.00 C ATOM 293 C LEU A 21 -3.556 -4.689 -1.567 1.00 1.00 C ATOM 294 O LEU A 21 -3.182 -5.555 -0.776 1.00 1.00 O ATOM 295 CB LEU A 21 -4.932 -2.861 -0.561 1.00 1.00 C ATOM 296 CG LEU A 21 -6.241 -2.549 0.174 1.00 1.00 C ATOM 297 CD1 LEU A 21 -6.101 -2.840 1.658 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.651 -1.100 -0.043 1.00 1.00 C ATOM 0 H LEU A 21 -6.202 -4.863 0.012 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.273 -3.795 -2.464 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.144 -2.993 0.180 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.660 -1.995 -1.164 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.021 -3.191 -0.235 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.040 -2.613 2.163 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.858 -3.893 1.801 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.305 -2.224 2.076 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.582 -0.902 0.488 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.870 -0.440 0.336 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.795 -0.918 -1.108 1.00 1.00 H new ATOM 310 N GLU A 22 -2.788 -4.229 -2.550 1.00 1.00 N ATOM 311 CA GLU A 22 -1.428 -4.725 -2.754 1.00 1.00 C ATOM 312 C GLU A 22 -0.425 -3.581 -2.731 1.00 1.00 C ATOM 313 O GLU A 22 -0.736 -2.454 -3.111 1.00 1.00 O ATOM 314 CB GLU A 22 -1.325 -5.486 -4.083 1.00 1.00 C ATOM 315 CG GLU A 22 -2.385 -5.098 -5.106 1.00 1.00 C ATOM 316 CD GLU A 22 -2.202 -3.687 -5.628 1.00 1.00 C ATOM 317 OE1 GLU A 22 -1.099 -3.127 -5.457 1.00 1.00 O ATOM 318 OE2 GLU A 22 -3.163 -3.142 -6.212 1.00 1.00 O ATOM 0 H GLU A 22 -3.082 -3.515 -3.217 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.194 -5.408 -1.938 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.339 -5.312 -4.514 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.402 -6.555 -3.884 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.352 -5.798 -5.941 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -3.372 -5.189 -4.653 1.00 1.00 H new ATOM 325 N CYS A 23 0.786 -3.875 -2.271 1.00 1.00 N ATOM 326 CA CYS A 23 1.838 -2.866 -2.189 1.00 1.00 C ATOM 327 C CYS A 23 2.671 -2.824 -3.464 1.00 1.00 C ATOM 328 O CYS A 23 3.311 -3.806 -3.837 1.00 1.00 O ATOM 329 CB CYS A 23 2.740 -3.121 -0.980 1.00 1.00 C ATOM 330 SG CYS A 23 3.331 -4.837 -0.827 1.00 1.00 S ATOM 0 H CYS A 23 1.064 -4.802 -1.949 1.00 1.00 H new ATOM 0 HA CYS A 23 1.353 -1.897 -2.069 1.00 1.00 H new ATOM 0 HB2 CYS A 23 3.602 -2.457 -1.040 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.195 -2.856 -0.074 1.00 1.00 H new ATOM 335 N TRP A 24 2.657 -1.668 -4.120 1.00 1.00 N ATOM 336 CA TRP A 24 3.413 -1.475 -5.351 1.00 1.00 C ATOM 337 C TRP A 24 4.700 -0.711 -5.078 1.00 1.00 C ATOM 338 O TRP A 24 4.676 0.375 -4.507 1.00 1.00 O ATOM 339 CB TRP A 24 2.568 -0.718 -6.378 1.00 1.00 C ATOM 340 CG TRP A 24 1.545 -1.570 -7.066 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.245 -2.875 -6.794 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.691 -1.182 -8.145 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.259 -3.320 -7.636 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.096 -2.296 -8.475 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.517 0.000 -8.864 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.047 -2.261 -9.491 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.424 0.034 -9.872 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.199 -1.087 -10.177 1.00 1.00 C ATOM 0 H TRP A 24 2.129 -0.849 -3.818 1.00 1.00 H new ATOM 0 HA TRP A 24 3.668 -2.456 -5.752 1.00 1.00 H new ATOM 0 HB2 TRP A 24 2.062 0.109 -5.880 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.228 -0.283 -7.128 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.717 -3.470 -6.026 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.143 -4.257 -7.638 1.00 1.00 H new ATOM 0 HE3 TRP A 24 1.109 0.874 -8.636 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.643 -3.129 -9.729 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -0.564 0.944 -10.436 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -1.931 -1.026 -10.968 1.00 1.00 H new ATOM 359 N LYS A 25 5.826 -1.280 -5.491 1.00 1.00 N ATOM 360 CA LYS A 25 7.122 -0.651 -5.292 1.00 1.00 C ATOM 361 C LYS A 25 7.297 0.522 -6.247 1.00 1.00 C ATOM 362 O LYS A 25 6.969 0.426 -7.430 1.00 1.00 O ATOM 363 CB LYS A 25 8.247 -1.663 -5.500 1.00 1.00 C ATOM 364 CG LYS A 25 9.284 -1.658 -4.388 1.00 1.00 C ATOM 365 CD LYS A 25 9.969 -3.004 -4.253 1.00 1.00 C ATOM 366 CE LYS A 25 11.100 -2.954 -3.240 1.00 1.00 C ATOM 367 NZ LYS A 25 10.599 -3.061 -1.842 1.00 1.00 N ATOM 0 H LYS A 25 5.865 -2.181 -5.968 1.00 1.00 H new ATOM 0 HA LYS A 25 7.167 -0.281 -4.268 1.00 1.00 H new ATOM 0 HB2 LYS A 25 7.816 -2.661 -5.579 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.742 -1.453 -6.448 1.00 1.00 H new ATOM 0 HG2 LYS A 25 10.030 -0.889 -4.589 1.00 1.00 H new ATOM 0 HG3 LYS A 25 8.804 -1.398 -3.444 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.240 -3.755 -3.949 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.361 -3.313 -5.222 1.00 1.00 H new ATOM 0 HE2 LYS A 25 11.800 -3.765 -3.438 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.652 -2.021 -3.358 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 11.402 -3.023 -1.182 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 9.950 -2.273 -1.644 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 10.095 -3.963 -1.722 1.00 1.00 H new ATOM 381 N ARG A 26 7.820 1.628 -5.729 1.00 1.00 N ATOM 382 CA ARG A 26 8.039 2.815 -6.534 1.00 1.00 C ATOM 383 C ARG A 26 9.305 2.662 -7.370 1.00 1.00 C ATOM 384 O ARG A 26 9.868 1.573 -7.472 1.00 1.00 O ATOM 385 CB ARG A 26 8.139 4.048 -5.632 1.00 1.00 C ATOM 386 CG ARG A 26 6.868 4.877 -5.590 1.00 1.00 C ATOM 387 CD ARG A 26 6.027 4.547 -4.366 1.00 1.00 C ATOM 388 NE ARG A 26 5.067 5.604 -4.063 1.00 1.00 N ATOM 389 CZ ARG A 26 3.905 5.754 -4.693 1.00 1.00 C ATOM 390 NH1 ARG A 26 3.557 4.923 -5.665 1.00 1.00 N ATOM 391 NH2 ARG A 26 3.089 6.743 -4.350 1.00 1.00 N ATOM 0 H ARG A 26 8.099 1.723 -4.753 1.00 1.00 H new ATOM 0 HA ARG A 26 7.194 2.943 -7.210 1.00 1.00 H new ATOM 0 HB2 ARG A 26 8.387 3.728 -4.620 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.960 4.675 -5.978 1.00 1.00 H new ATOM 0 HG2 ARG A 26 7.124 5.937 -5.582 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.285 4.697 -6.493 1.00 1.00 H new ATOM 0 HD2 ARG A 26 5.495 3.611 -4.533 1.00 1.00 H new ATOM 0 HD3 ARG A 26 6.681 4.393 -3.507 1.00 1.00 H new ATOM 0 HE ARG A 26 5.301 6.267 -3.324 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.182 4.163 -5.934 1.00 1.00 H new ATOM 0 HH12 ARG A 26 2.665 5.044 -6.144 1.00 1.00 H new ATOM 0 HH21 ARG A 26 3.353 7.387 -3.604 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.198 6.859 -4.832 1.00 1.00 H new ATOM 405 N ARG A 27 9.742 3.759 -7.963 1.00 1.00 N ATOM 406 CA ARG A 27 10.941 3.757 -8.790 1.00 1.00 C ATOM 407 C ARG A 27 12.162 3.363 -7.965 1.00 1.00 C ATOM 408 O ARG A 27 12.963 2.523 -8.380 1.00 1.00 O ATOM 409 CB ARG A 27 11.154 5.135 -9.424 1.00 1.00 C ATOM 410 CG ARG A 27 11.235 5.101 -10.941 1.00 1.00 C ATOM 411 CD ARG A 27 12.641 5.409 -11.435 1.00 1.00 C ATOM 412 NE ARG A 27 12.688 5.580 -12.884 1.00 1.00 N ATOM 413 CZ ARG A 27 12.695 4.570 -13.750 1.00 1.00 C ATOM 414 NH1 ARG A 27 12.660 3.314 -13.318 1.00 1.00 N ATOM 415 NH2 ARG A 27 12.738 4.813 -15.053 1.00 1.00 N ATOM 0 H ARG A 27 9.284 4.667 -7.888 1.00 1.00 H new ATOM 0 HA ARG A 27 10.808 3.022 -9.584 1.00 1.00 H new ATOM 0 HB2 ARG A 27 10.337 5.793 -9.127 1.00 1.00 H new ATOM 0 HB3 ARG A 27 12.072 5.569 -9.029 1.00 1.00 H new ATOM 0 HG2 ARG A 27 10.930 4.118 -11.300 1.00 1.00 H new ATOM 0 HG3 ARG A 27 10.535 5.824 -11.359 1.00 1.00 H new ATOM 0 HD2 ARG A 27 13.004 6.316 -10.951 1.00 1.00 H new ATOM 0 HD3 ARG A 27 13.312 4.601 -11.144 1.00 1.00 H new ATOM 0 HE ARG A 27 12.717 6.530 -13.254 1.00 1.00 H new ATOM 0 HH11 ARG A 27 12.628 3.120 -12.317 1.00 1.00 H new ATOM 0 HH12 ARG A 27 12.666 2.544 -13.987 1.00 1.00 H new ATOM 0 HH21 ARG A 27 12.766 5.775 -15.392 1.00 1.00 H new ATOM 0 HH22 ARG A 27 12.743 4.038 -15.716 1.00 1.00 H new ATOM 429 N ARG A 28 12.294 3.973 -6.792 1.00 1.00 N ATOM 430 CA ARG A 28 13.410 3.688 -5.902 1.00 1.00 C ATOM 431 C ARG A 28 12.919 3.487 -4.471 1.00 1.00 C ATOM 432 O ARG A 28 13.372 2.582 -3.770 1.00 1.00 O ATOM 433 CB ARG A 28 14.432 4.828 -5.950 1.00 1.00 C ATOM 434 CG ARG A 28 15.828 4.376 -6.347 1.00 1.00 C ATOM 435 CD ARG A 28 16.504 3.609 -5.222 1.00 1.00 C ATOM 436 NE ARG A 28 17.838 3.143 -5.600 1.00 1.00 N ATOM 437 CZ ARG A 28 18.920 3.918 -5.604 1.00 1.00 C ATOM 438 NH1 ARG A 28 18.833 5.194 -5.254 1.00 1.00 N ATOM 439 NH2 ARG A 28 20.094 3.412 -5.958 1.00 1.00 N ATOM 0 H ARG A 28 11.639 4.670 -6.436 1.00 1.00 H new ATOM 0 HA ARG A 28 13.889 2.768 -6.237 1.00 1.00 H new ATOM 0 HB2 ARG A 28 14.089 5.583 -6.657 1.00 1.00 H new ATOM 0 HB3 ARG A 28 14.478 5.305 -4.971 1.00 1.00 H new ATOM 0 HG2 ARG A 28 15.769 3.746 -7.235 1.00 1.00 H new ATOM 0 HG3 ARG A 28 16.432 5.244 -6.611 1.00 1.00 H new ATOM 0 HD2 ARG A 28 16.579 4.248 -4.342 1.00 1.00 H new ATOM 0 HD3 ARG A 28 15.887 2.755 -4.944 1.00 1.00 H new ATOM 0 HE ARG A 28 17.945 2.167 -5.877 1.00 1.00 H new ATOM 0 HH11 ARG A 28 17.933 5.587 -4.979 1.00 1.00 H new ATOM 0 HH12 ARG A 28 19.666 5.782 -5.259 1.00 1.00 H new ATOM 0 HH21 ARG A 28 20.166 2.431 -6.227 1.00 1.00 H new ATOM 0 HH22 ARG A 28 20.924 4.004 -5.962 1.00 1.00 H new ATOM 453 N SER A 29 11.989 4.336 -4.045 1.00 1.00 N ATOM 454 CA SER A 29 11.433 4.252 -2.700 1.00 1.00 C ATOM 455 C SER A 29 10.780 2.891 -2.461 1.00 1.00 C ATOM 456 O SER A 29 10.659 2.077 -3.378 1.00 1.00 O ATOM 457 CB SER A 29 10.412 5.375 -2.478 1.00 1.00 C ATOM 458 OG SER A 29 9.511 5.052 -1.429 1.00 1.00 O ATOM 0 H SER A 29 11.604 5.091 -4.613 1.00 1.00 H new ATOM 0 HA SER A 29 12.249 4.368 -1.987 1.00 1.00 H new ATOM 0 HB2 SER A 29 10.934 6.302 -2.240 1.00 1.00 H new ATOM 0 HB3 SER A 29 9.855 5.550 -3.398 1.00 1.00 H new ATOM 0 HG SER A 29 8.873 5.786 -1.308 1.00 1.00 H new ATOM 464 N PHE A 30 10.369 2.656 -1.221 1.00 1.00 N ATOM 465 CA PHE A 30 9.732 1.403 -0.844 1.00 1.00 C ATOM 466 C PHE A 30 8.426 1.190 -1.609 1.00 1.00 C ATOM 467 O PHE A 30 8.136 1.894 -2.577 1.00 1.00 O ATOM 468 CB PHE A 30 9.472 1.399 0.661 1.00 1.00 C ATOM 469 CG PHE A 30 10.334 0.432 1.411 1.00 1.00 C ATOM 470 CD1 PHE A 30 9.975 -0.896 1.505 1.00 1.00 C ATOM 471 CD2 PHE A 30 11.503 0.853 2.021 1.00 1.00 C ATOM 472 CE1 PHE A 30 10.768 -1.793 2.194 1.00 1.00 C ATOM 473 CE2 PHE A 30 12.300 -0.036 2.712 1.00 1.00 C ATOM 474 CZ PHE A 30 11.931 -1.361 2.799 1.00 1.00 C ATOM 0 H PHE A 30 10.467 3.323 -0.455 1.00 1.00 H new ATOM 0 HA PHE A 30 10.402 0.583 -1.102 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.638 2.402 1.053 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.425 1.156 0.841 1.00 1.00 H new ATOM 0 HD1 PHE A 30 9.065 -1.238 1.035 1.00 1.00 H new ATOM 0 HD2 PHE A 30 11.795 1.891 1.955 1.00 1.00 H new ATOM 0 HE1 PHE A 30 10.478 -2.831 2.259 1.00 1.00 H new ATOM 0 HE2 PHE A 30 13.210 0.305 3.183 1.00 1.00 H new ATOM 0 HZ PHE A 30 12.551 -2.060 3.340 1.00 1.00 H new ATOM 484 N GLU A 31 7.642 0.216 -1.157 1.00 1.00 N ATOM 485 CA GLU A 31 6.361 -0.097 -1.784 1.00 1.00 C ATOM 486 C GLU A 31 5.211 0.275 -0.859 1.00 1.00 C ATOM 487 O GLU A 31 5.330 0.179 0.361 1.00 1.00 O ATOM 488 CB GLU A 31 6.288 -1.581 -2.136 1.00 1.00 C ATOM 489 CG GLU A 31 6.795 -2.493 -1.032 1.00 1.00 C ATOM 490 CD GLU A 31 6.759 -3.957 -1.425 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.122 -4.283 -2.451 1.00 1.00 O ATOM 492 OE2 GLU A 31 7.364 -4.781 -0.707 1.00 1.00 O ATOM 0 H GLU A 31 7.872 -0.372 -0.356 1.00 1.00 H new ATOM 0 HA GLU A 31 6.277 0.486 -2.701 1.00 1.00 H new ATOM 0 HB2 GLU A 31 5.255 -1.841 -2.365 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.870 -1.761 -3.040 1.00 1.00 H new ATOM 0 HG2 GLU A 31 7.817 -2.214 -0.776 1.00 1.00 H new ATOM 0 HG3 GLU A 31 6.190 -2.346 -0.137 1.00 1.00 H new ATOM 499 N VAL A 32 4.097 0.709 -1.442 1.00 1.00 N ATOM 500 CA VAL A 32 2.934 1.102 -0.658 1.00 1.00 C ATOM 501 C VAL A 32 1.671 0.399 -1.146 1.00 1.00 C ATOM 502 O VAL A 32 1.439 0.277 -2.348 1.00 1.00 O ATOM 503 CB VAL A 32 2.717 2.624 -0.720 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.717 3.342 0.174 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.817 3.127 -2.152 1.00 1.00 C ATOM 0 H VAL A 32 3.977 0.797 -2.451 1.00 1.00 H new ATOM 0 HA VAL A 32 3.130 0.805 0.372 1.00 1.00 H new ATOM 0 HB VAL A 32 1.713 2.841 -0.356 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.549 4.417 0.118 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.590 3.008 1.204 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.730 3.115 -0.158 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.660 4.205 -2.171 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.805 2.897 -2.550 1.00 1.00 H new ATOM 0 HG23 VAL A 32 2.057 2.639 -2.763 1.00 1.00 H new ATOM 515 N CYS A 33 0.853 -0.063 -0.200 1.00 1.00 N ATOM 516 CA CYS A 33 -0.385 -0.754 -0.532 1.00 1.00 C ATOM 517 C CYS A 33 -1.334 0.144 -1.304 1.00 1.00 C ATOM 518 O CYS A 33 -1.380 1.353 -1.083 1.00 1.00 O ATOM 519 CB CYS A 33 -1.060 -1.276 0.723 1.00 1.00 C ATOM 520 SG CYS A 33 -1.534 -3.036 0.632 1.00 1.00 S ATOM 0 H CYS A 33 1.029 0.031 0.800 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.128 -1.599 -1.171 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.389 -1.134 1.570 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.951 -0.680 0.919 1.00 1.00 H new ATOM 525 N VAL A 34 -2.091 -0.456 -2.206 1.00 1.00 N ATOM 526 CA VAL A 34 -3.056 0.269 -3.020 1.00 1.00 C ATOM 527 C VAL A 34 -4.267 -0.602 -3.329 1.00 1.00 C ATOM 528 O VAL A 34 -4.120 -1.726 -3.809 1.00 1.00 O ATOM 529 CB VAL A 34 -2.420 0.744 -4.345 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.920 -0.436 -5.158 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.416 1.575 -5.146 1.00 1.00 C ATOM 0 H VAL A 34 -2.056 -1.458 -2.396 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.375 1.140 -2.447 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.562 1.374 -4.108 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.476 -0.076 -6.086 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.170 -0.981 -4.585 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.754 -1.099 -5.387 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.952 1.902 -6.077 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.295 0.971 -5.371 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.714 2.447 -4.564 1.00 1.00 H new ATOM 541 N PRO A 35 -5.487 -0.112 -3.047 1.00 1.00 N ATOM 542 CA PRO A 35 -6.720 -0.862 -3.290 1.00 1.00 C ATOM 543 C PRO A 35 -6.875 -1.293 -4.739 1.00 1.00 C ATOM 544 O PRO A 35 -6.720 -0.491 -5.660 1.00 1.00 O ATOM 545 CB PRO A 35 -7.825 0.118 -2.901 1.00 1.00 C ATOM 546 CG PRO A 35 -7.175 1.451 -2.930 1.00 1.00 C ATOM 547 CD PRO A 35 -5.781 1.202 -2.463 1.00 1.00 C ATOM 0 HA PRO A 35 -6.738 -1.792 -2.721 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.661 0.070 -3.599 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.223 -0.107 -1.912 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.187 1.876 -3.934 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.691 2.157 -2.279 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -5.091 1.968 -2.816 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.713 1.188 -1.375 1.00 1.00 H new ATOM 555 N LYS A 36 -7.187 -2.567 -4.931 1.00 1.00 N ATOM 556 CA LYS A 36 -7.373 -3.115 -6.266 1.00 1.00 C ATOM 557 C LYS A 36 -8.656 -2.570 -6.902 1.00 1.00 C ATOM 558 O LYS A 36 -8.673 -1.444 -7.399 1.00 1.00 O ATOM 559 CB LYS A 36 -7.377 -4.649 -6.234 1.00 1.00 C ATOM 560 CG LYS A 36 -7.981 -5.247 -4.969 1.00 1.00 C ATOM 561 CD LYS A 36 -8.293 -6.725 -5.150 1.00 1.00 C ATOM 562 CE LYS A 36 -9.523 -6.934 -6.020 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.785 -6.839 -5.233 1.00 1.00 N ATOM 0 H LYS A 36 -7.317 -3.241 -4.177 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.532 -2.799 -6.884 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.932 -5.018 -7.097 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -6.352 -5.006 -6.337 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -7.288 -5.119 -4.137 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -8.893 -4.710 -4.710 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -7.437 -7.226 -5.603 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.453 -7.186 -4.175 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -9.535 -6.189 -6.816 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -9.467 -7.912 -6.499 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -11.599 -6.987 -5.863 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.786 -7.566 -4.489 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -10.852 -5.897 -4.797 1.00 1.00 H new ATOM 577 N THR A 37 -9.729 -3.360 -6.877 1.00 1.00 N ATOM 578 CA THR A 37 -11.002 -2.934 -7.448 1.00 1.00 C ATOM 579 C THR A 37 -11.635 -1.835 -6.595 1.00 1.00 C ATOM 580 O THR A 37 -11.433 -1.792 -5.382 1.00 1.00 O ATOM 581 CB THR A 37 -11.958 -4.125 -7.558 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.381 -5.159 -8.337 1.00 1.00 O ATOM 583 CG2 THR A 37 -13.291 -3.771 -8.179 1.00 1.00 C ATOM 0 H THR A 37 -9.740 -4.295 -6.469 1.00 1.00 H new ATOM 0 HA THR A 37 -10.814 -2.536 -8.445 1.00 1.00 H new ATOM 0 HB THR A 37 -12.131 -4.451 -6.532 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.005 -5.912 -8.395 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.918 -4.661 -8.226 1.00 1.00 H new ATOM 0 HG22 THR A 37 -13.784 -3.011 -7.573 1.00 1.00 H new ATOM 0 HG23 THR A 37 -13.132 -3.385 -9.186 1.00 1.00 H new ATOM 591 N PRO A 38 -12.411 -0.927 -7.215 1.00 1.00 N ATOM 592 CA PRO A 38 -13.070 0.164 -6.512 1.00 1.00 C ATOM 593 C PRO A 38 -14.404 -0.251 -5.891 1.00 1.00 C ATOM 594 O PRO A 38 -15.387 0.484 -5.961 1.00 1.00 O ATOM 595 CB PRO A 38 -13.298 1.216 -7.612 1.00 1.00 C ATOM 596 CG PRO A 38 -12.825 0.593 -8.894 1.00 1.00 C ATOM 597 CD PRO A 38 -12.716 -0.878 -8.642 1.00 1.00 C ATOM 0 HA PRO A 38 -12.470 0.521 -5.675 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -14.351 1.488 -7.677 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -12.745 2.130 -7.397 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -13.525 0.796 -9.704 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -11.862 1.007 -9.193 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -13.643 -1.401 -8.878 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -11.930 -1.336 -9.242 1.00 1.00 H new ATOM 605 N LYS A 39 -14.433 -1.433 -5.286 1.00 1.00 N ATOM 606 CA LYS A 39 -15.646 -1.942 -4.658 1.00 1.00 C ATOM 607 C LYS A 39 -15.978 -1.147 -3.400 1.00 1.00 C ATOM 608 O LYS A 39 -15.275 -1.235 -2.394 1.00 1.00 O ATOM 609 CB LYS A 39 -15.482 -3.424 -4.314 1.00 1.00 C ATOM 610 CG LYS A 39 -16.735 -4.249 -4.562 1.00 1.00 C ATOM 611 CD LYS A 39 -16.407 -5.579 -5.230 1.00 1.00 C ATOM 612 CE LYS A 39 -15.957 -6.616 -4.214 1.00 1.00 C ATOM 613 NZ LYS A 39 -16.980 -6.833 -3.154 1.00 1.00 N ATOM 0 H LYS A 39 -13.629 -2.057 -5.217 1.00 1.00 H new ATOM 0 HA LYS A 39 -16.469 -1.830 -5.364 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -14.663 -3.837 -4.903 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -15.198 -3.516 -3.266 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -17.244 -4.432 -3.616 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -17.424 -3.685 -5.191 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -17.284 -5.946 -5.762 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -15.623 -5.431 -5.972 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -15.755 -7.559 -4.722 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -15.022 -6.294 -3.756 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -16.897 -7.801 -2.784 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -16.829 -6.153 -2.382 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -17.930 -6.696 -3.555 1.00 1.00 H new ATOM 627 N THR A 40 -17.057 -0.372 -3.463 1.00 1.00 N ATOM 628 CA THR A 40 -17.480 0.434 -2.329 1.00 1.00 C ATOM 629 C THR A 40 -18.996 0.601 -2.321 1.00 1.00 C ATOM 630 O THR A 40 -19.679 -0.229 -1.694 1.00 1.00 O ATOM 631 CB THR A 40 -16.806 1.804 -2.373 1.00 1.00 C ATOM 632 OG1 THR A 40 -17.413 2.691 -1.454 1.00 1.00 O ATOM 633 CG2 THR A 40 -16.855 2.453 -3.737 1.00 1.00 C ATOM 634 OXT THR A 40 -19.489 1.569 -2.937 1.00 1.00 O ATOM 0 H THR A 40 -17.652 -0.287 -4.287 1.00 1.00 H new ATOM 0 HA THR A 40 -17.182 -0.080 -1.415 1.00 1.00 H new ATOM 0 HB THR A 40 -15.763 1.620 -2.114 1.00 1.00 H new ATOM 0 HG1 THR A 40 -16.966 3.562 -1.496 1.00 1.00 H new ATOM 0 HG21 THR A 40 -16.358 3.423 -3.697 1.00 1.00 H new ATOM 0 HG22 THR A 40 -16.348 1.816 -4.462 1.00 1.00 H new ATOM 0 HG23 THR A 40 -17.894 2.590 -4.038 1.00 1.00 H new TER 642 THR A 40