USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 300 ZNZN :(H bumps) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0944) USER MOD Single : A 12 SER OG : rot 180:sc= -0.221 USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.025 (180deg=-0.445) USER MOD Single : A 22 THR OG1 : rot 110:sc= -0.154 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.174 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.0241 (180deg=-0.281) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00156 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -11.116 -3.759 3.978 1.00 0.00 N ATOM 2 CA LYS A 9 -12.558 -3.946 3.654 1.00 0.00 C ATOM 3 C LYS A 9 -12.718 -4.134 2.149 1.00 0.00 C ATOM 4 O LYS A 9 -12.874 -5.256 1.667 1.00 0.00 O ATOM 5 CB LYS A 9 -13.347 -2.713 4.111 1.00 0.00 C ATOM 6 CG LYS A 9 -13.168 -2.502 5.625 1.00 0.00 C ATOM 7 CD LYS A 9 -14.134 -3.404 6.405 1.00 0.00 C ATOM 8 CE LYS A 9 -14.054 -3.067 7.895 1.00 0.00 C ATOM 9 NZ LYS A 9 -12.755 -3.548 8.444 1.00 0.00 N ATOM 0 HA LYS A 9 -12.939 -4.828 4.169 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.004 -1.831 3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.404 -2.840 3.876 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.140 -2.725 5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.350 -1.458 5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.153 -3.263 6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.881 -4.452 6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.146 -1.991 8.041 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.882 -3.533 8.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.762 -3.458 9.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.616 -4.545 8.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.980 -2.977 8.052 1.00 0.00 H new ATOM 23 N ILE A 10 -12.684 -3.025 1.411 1.00 0.00 N ATOM 24 CA ILE A 10 -12.829 -3.067 -0.040 1.00 0.00 C ATOM 25 C ILE A 10 -11.947 -2.007 -0.694 1.00 0.00 C ATOM 26 O ILE A 10 -12.093 -0.812 -0.434 1.00 0.00 O ATOM 27 CB ILE A 10 -14.301 -2.838 -0.410 1.00 0.00 C ATOM 28 CG1 ILE A 10 -14.533 -3.256 -1.867 1.00 0.00 C ATOM 29 CG2 ILE A 10 -14.676 -1.361 -0.231 1.00 0.00 C ATOM 30 CD1 ILE A 10 -16.019 -3.116 -2.207 1.00 0.00 C ATOM 0 H ILE A 10 -12.557 -2.089 1.795 1.00 0.00 H new ATOM 0 HA ILE A 10 -12.513 -4.045 -0.404 1.00 0.00 H new ATOM 0 HB ILE A 10 -14.927 -3.439 0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.936 -2.634 -2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.210 -4.286 -2.017 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -15.723 -1.217 -0.498 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -14.523 -1.070 0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -14.049 -0.746 -0.876 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -16.185 -3.413 -3.243 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -16.605 -3.756 -1.548 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -16.327 -2.079 -2.073 1.00 0.00 H new ATOM 42 N VAL A 11 -11.026 -2.456 -1.538 1.00 0.00 N ATOM 43 CA VAL A 11 -10.118 -1.543 -2.224 1.00 0.00 C ATOM 44 C VAL A 11 -10.801 -0.894 -3.412 1.00 0.00 C ATOM 45 O VAL A 11 -11.422 -1.563 -4.236 1.00 0.00 O ATOM 46 CB VAL A 11 -8.869 -2.289 -2.694 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.270 -3.450 -3.606 1.00 0.00 C ATOM 48 CG2 VAL A 11 -7.960 -1.328 -3.465 1.00 0.00 C ATOM 0 H VAL A 11 -10.888 -3.441 -1.764 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.827 -0.764 -1.519 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.337 -2.680 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.376 -3.978 -3.938 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.915 -4.137 -3.058 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.806 -3.063 -4.473 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.069 -1.860 -3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.495 -0.936 -4.330 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.667 -0.504 -2.815 1.00 0.00 H new ATOM 58 N SER A 12 -10.666 0.421 -3.487 1.00 0.00 N ATOM 59 CA SER A 12 -11.254 1.185 -4.574 1.00 0.00 C ATOM 60 C SER A 12 -10.456 2.454 -4.816 1.00 0.00 C ATOM 61 O SER A 12 -10.295 3.290 -3.927 1.00 0.00 O ATOM 62 CB SER A 12 -12.698 1.552 -4.258 1.00 0.00 C ATOM 63 OG SER A 12 -13.398 0.393 -3.828 1.00 0.00 O ATOM 0 H SER A 12 -10.153 0.981 -2.806 1.00 0.00 H new ATOM 0 HA SER A 12 -11.234 0.565 -5.470 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.729 2.317 -3.482 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.179 1.974 -5.141 1.00 0.00 H new ATOM 0 HG SER A 12 -14.327 0.629 -3.623 1.00 0.00 H new ATOM 69 N CYS A 13 -9.962 2.577 -6.030 1.00 0.00 N ATOM 70 CA CYS A 13 -9.173 3.736 -6.422 1.00 0.00 C ATOM 71 C CYS A 13 -10.033 4.997 -6.399 1.00 0.00 C ATOM 72 O CYS A 13 -11.257 4.919 -6.301 1.00 0.00 O ATOM 73 CB CYS A 13 -8.605 3.516 -7.825 1.00 0.00 C ATOM 74 SG CYS A 13 -7.291 4.715 -8.151 1.00 0.00 S ATOM 0 H CYS A 13 -10.092 1.887 -6.770 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.353 3.863 -5.715 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.215 2.502 -7.914 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.396 3.619 -8.568 1.00 0.00 H new ATOM 79 N ARG A 14 -9.384 6.161 -6.482 1.00 0.00 N ATOM 80 CA ARG A 14 -10.098 7.444 -6.462 1.00 0.00 C ATOM 81 C ARG A 14 -9.796 8.250 -7.721 1.00 0.00 C ATOM 82 O ARG A 14 -9.979 9.467 -7.750 1.00 0.00 O ATOM 83 CB ARG A 14 -9.676 8.251 -5.232 1.00 0.00 C ATOM 84 CG ARG A 14 -10.099 7.508 -3.963 1.00 0.00 C ATOM 85 CD ARG A 14 -9.695 8.326 -2.735 1.00 0.00 C ATOM 86 NE ARG A 14 -10.156 7.668 -1.518 1.00 0.00 N ATOM 87 CZ ARG A 14 -10.126 8.294 -0.345 1.00 0.00 C ATOM 88 NH1 ARG A 14 -9.682 9.519 -0.269 1.00 0.00 N ATOM 89 NH2 ARG A 14 -10.543 7.684 0.731 1.00 0.00 N ATOM 0 H ARG A 14 -8.371 6.244 -6.563 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.168 7.241 -6.422 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.596 8.401 -5.235 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.135 9.239 -5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.177 7.345 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.628 6.526 -3.930 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.612 8.442 -2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.121 9.327 -2.800 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.507 6.712 -1.567 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.358 9.997 -1.110 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.659 9.998 0.631 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.892 6.727 0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.520 8.164 1.631 1.00 0.00 H new ATOM 103 N ILE A 15 -9.333 7.562 -8.765 1.00 0.00 N ATOM 104 CA ILE A 15 -9.003 8.214 -10.035 1.00 0.00 C ATOM 105 C ILE A 15 -9.646 7.466 -11.196 1.00 0.00 C ATOM 106 O ILE A 15 -10.111 8.072 -12.161 1.00 0.00 O ATOM 107 CB ILE A 15 -7.485 8.235 -10.234 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.818 8.944 -9.052 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.150 8.978 -11.528 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.320 8.636 -9.053 1.00 0.00 C ATOM 0 H ILE A 15 -9.178 6.554 -8.757 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.384 9.235 -10.007 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.116 7.211 -10.295 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.979 10.020 -9.121 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.267 8.614 -8.115 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.069 8.993 -11.670 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.619 8.471 -12.371 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.522 10.001 -11.467 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.844 9.140 -8.212 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.170 7.560 -8.963 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.877 8.988 -9.985 1.00 0.00 H new ATOM 122 N CYS A 16 -9.657 6.138 -11.097 1.00 0.00 N ATOM 123 CA CYS A 16 -10.232 5.288 -12.138 1.00 0.00 C ATOM 124 C CYS A 16 -11.168 4.250 -11.525 1.00 0.00 C ATOM 125 O CYS A 16 -11.970 3.635 -12.228 1.00 0.00 O ATOM 126 CB CYS A 16 -9.104 4.585 -12.890 1.00 0.00 C ATOM 127 SG CYS A 16 -8.214 3.493 -11.755 1.00 0.00 S ATOM 0 H CYS A 16 -9.273 5.626 -10.303 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.807 5.907 -12.827 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.510 4.010 -13.722 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.421 5.321 -13.314 1.00 0.00 H new ATOM 132 N LYS A 17 -11.065 4.064 -10.210 1.00 0.00 N ATOM 133 CA LYS A 17 -11.912 3.106 -9.514 1.00 0.00 C ATOM 134 C LYS A 17 -11.681 1.694 -10.043 1.00 0.00 C ATOM 135 O LYS A 17 -12.628 0.988 -10.387 1.00 0.00 O ATOM 136 CB LYS A 17 -13.381 3.491 -9.684 1.00 0.00 C ATOM 137 CG LYS A 17 -13.555 4.992 -9.428 1.00 0.00 C ATOM 138 CD LYS A 17 -15.020 5.379 -9.644 1.00 0.00 C ATOM 139 CE LYS A 17 -15.276 6.764 -9.046 1.00 0.00 C ATOM 140 NZ LYS A 17 -14.250 7.720 -9.549 1.00 0.00 N ATOM 0 H LYS A 17 -10.407 4.562 -9.611 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.654 3.124 -8.455 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.718 3.243 -10.690 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.999 2.920 -8.991 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.249 5.236 -8.411 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.914 5.563 -10.099 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.253 5.382 -10.709 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.674 4.643 -9.177 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.274 7.110 -9.316 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.240 6.714 -7.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.597 8.694 -9.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.369 7.600 -9.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.067 7.534 -10.556 1.00 0.00 H new ATOM 154 N GLY A 18 -10.413 1.289 -10.099 1.00 0.00 N ATOM 155 CA GLY A 18 -10.056 -0.045 -10.584 1.00 0.00 C ATOM 156 C GLY A 18 -9.874 -1.012 -9.418 1.00 0.00 C ATOM 157 O GLY A 18 -10.759 -1.156 -8.575 1.00 0.00 O ATOM 0 H GLY A 18 -9.618 1.862 -9.816 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.834 -0.415 -11.252 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.136 0.008 -11.166 1.00 0.00 H new ATOM 161 N ASP A 19 -8.717 -1.674 -9.379 1.00 0.00 N ATOM 162 CA ASP A 19 -8.411 -2.634 -8.315 1.00 0.00 C ATOM 163 C ASP A 19 -7.097 -2.268 -7.630 1.00 0.00 C ATOM 164 O ASP A 19 -6.124 -3.019 -7.690 1.00 0.00 O ATOM 165 CB ASP A 19 -8.304 -4.039 -8.908 1.00 0.00 C ATOM 166 CG ASP A 19 -7.111 -4.118 -9.854 1.00 0.00 C ATOM 167 OD1 ASP A 19 -7.139 -3.442 -10.869 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.185 -4.853 -9.550 1.00 0.00 O ATOM 0 H ASP A 19 -7.976 -1.564 -10.071 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.212 -2.607 -7.577 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.194 -4.772 -8.109 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.220 -4.287 -9.444 1.00 0.00 H new ATOM 173 N HIS A 20 -7.078 -1.108 -6.979 1.00 0.00 N ATOM 174 CA HIS A 20 -5.884 -0.646 -6.285 1.00 0.00 C ATOM 175 C HIS A 20 -6.137 0.722 -5.660 1.00 0.00 C ATOM 176 O HIS A 20 -6.816 1.567 -6.242 1.00 0.00 O ATOM 177 CB HIS A 20 -4.707 -0.559 -7.263 1.00 0.00 C ATOM 178 CG HIS A 20 -5.175 0.032 -8.564 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.241 -0.710 -9.732 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.601 1.294 -8.898 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.690 0.104 -10.705 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.925 1.337 -10.250 1.00 0.00 N ATOM 0 H HIS A 20 -7.875 -0.474 -6.919 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.640 -1.358 -5.497 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.913 0.055 -6.838 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.288 -1.551 -7.432 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -4.994 -1.694 -9.836 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.673 2.127 -8.214 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.842 -0.203 -11.729 1.00 0.00 H new ATOM 189 N TRP A 21 -5.587 0.931 -4.471 1.00 0.00 N ATOM 190 CA TRP A 21 -5.757 2.202 -3.774 1.00 0.00 C ATOM 191 C TRP A 21 -5.412 3.366 -4.700 1.00 0.00 C ATOM 192 O TRP A 21 -5.109 3.167 -5.876 1.00 0.00 O ATOM 193 CB TRP A 21 -4.858 2.246 -2.534 1.00 0.00 C ATOM 194 CG TRP A 21 -5.424 1.360 -1.468 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.101 0.060 -1.285 1.00 0.00 C ATOM 196 CD2 TRP A 21 -6.402 1.688 -0.438 1.00 0.00 C ATOM 197 NE1 TRP A 21 -5.818 -0.432 -0.209 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.635 0.533 0.347 1.00 0.00 C ATOM 199 CE3 TRP A 21 -7.104 2.863 -0.112 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -7.530 0.543 1.416 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -8.007 2.876 0.965 1.00 0.00 C ATOM 202 CH2 TRP A 21 -8.219 1.718 1.727 1.00 0.00 C ATOM 0 H TRP A 21 -5.023 0.244 -3.971 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.799 2.291 -3.466 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.850 1.922 -2.792 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.779 3.269 -2.166 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -4.398 -0.503 -1.881 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -5.751 -1.391 0.132 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -6.948 3.760 -0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.690 -0.352 2.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.541 3.783 1.207 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -8.914 1.734 2.553 1.00 0.00 H new ATOM 213 N THR A 22 -5.465 4.580 -4.161 1.00 0.00 N ATOM 214 CA THR A 22 -5.161 5.771 -4.948 1.00 0.00 C ATOM 215 C THR A 22 -3.653 5.974 -5.068 1.00 0.00 C ATOM 216 O THR A 22 -3.180 6.668 -5.967 1.00 0.00 O ATOM 217 CB THR A 22 -5.790 7.003 -4.294 1.00 0.00 C ATOM 218 OG1 THR A 22 -7.158 6.740 -4.014 1.00 0.00 O ATOM 219 CG2 THR A 22 -5.680 8.198 -5.241 1.00 0.00 C ATOM 0 H THR A 22 -5.714 4.765 -3.189 1.00 0.00 H new ATOM 0 HA THR A 22 -5.576 5.634 -5.947 1.00 0.00 H new ATOM 0 HB THR A 22 -5.266 7.231 -3.366 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.285 6.664 -3.045 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.128 9.075 -4.774 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.630 8.398 -5.454 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.203 7.975 -6.171 1.00 0.00 H new ATOM 227 N THR A 23 -2.902 5.367 -4.154 1.00 0.00 N ATOM 228 CA THR A 23 -1.449 5.493 -4.168 1.00 0.00 C ATOM 229 C THR A 23 -0.836 4.593 -5.237 1.00 0.00 C ATOM 230 O THR A 23 0.020 5.024 -6.009 1.00 0.00 O ATOM 231 CB THR A 23 -0.879 5.120 -2.798 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.164 3.755 -2.524 1.00 0.00 O ATOM 233 CG2 THR A 23 -1.514 6.001 -1.722 1.00 0.00 C ATOM 0 H THR A 23 -3.272 4.788 -3.400 1.00 0.00 H new ATOM 0 HA THR A 23 -1.199 6.529 -4.398 1.00 0.00 H new ATOM 0 HB THR A 23 0.200 5.273 -2.799 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.798 3.514 -1.647 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.107 5.734 -0.747 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.295 7.048 -1.933 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.593 5.850 -1.718 1.00 0.00 H new ATOM 241 N ARG A 24 -1.278 3.338 -5.271 1.00 0.00 N ATOM 242 CA ARG A 24 -0.766 2.373 -6.246 1.00 0.00 C ATOM 243 C ARG A 24 -1.603 2.412 -7.526 1.00 0.00 C ATOM 244 O ARG A 24 -1.777 1.395 -8.199 1.00 0.00 O ATOM 245 CB ARG A 24 -0.798 0.962 -5.632 1.00 0.00 C ATOM 246 CG ARG A 24 -2.023 0.826 -4.718 1.00 0.00 C ATOM 247 CD ARG A 24 -2.333 -0.655 -4.486 1.00 0.00 C ATOM 248 NE ARG A 24 -1.230 -1.295 -3.778 1.00 0.00 N ATOM 249 CZ ARG A 24 -1.188 -2.614 -3.621 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.144 -3.359 -4.105 1.00 0.00 N ATOM 251 NH2 ARG A 24 -0.191 -3.164 -2.983 1.00 0.00 N ATOM 0 H ARG A 24 -1.986 2.965 -4.639 1.00 0.00 H new ATOM 0 HA ARG A 24 0.261 2.633 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.836 0.212 -6.422 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.114 0.781 -5.064 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.835 1.321 -3.766 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.883 1.321 -5.170 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.252 -0.756 -3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.500 -1.153 -5.441 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.478 -0.721 -3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.923 -2.929 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.112 -4.371 -3.985 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.556 -2.581 -2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.159 -4.176 -2.863 1.00 0.00 H new ATOM 265 N CYS A 25 -2.119 3.592 -7.860 1.00 0.00 N ATOM 266 CA CYS A 25 -2.933 3.748 -9.063 1.00 0.00 C ATOM 267 C CYS A 25 -2.034 3.940 -10.294 1.00 0.00 C ATOM 268 O CYS A 25 -1.068 4.700 -10.235 1.00 0.00 O ATOM 269 CB CYS A 25 -3.851 4.963 -8.908 1.00 0.00 C ATOM 270 SG CYS A 25 -4.642 5.332 -10.495 1.00 0.00 S ATOM 0 H CYS A 25 -1.990 4.448 -7.320 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.534 2.849 -9.200 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.609 4.765 -8.150 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.277 5.824 -8.567 1.00 0.00 H new ATOM 275 N PRO A 26 -2.318 3.286 -11.404 1.00 0.00 N ATOM 276 CA PRO A 26 -1.490 3.430 -12.640 1.00 0.00 C ATOM 277 C PRO A 26 -1.725 4.775 -13.327 1.00 0.00 C ATOM 278 O PRO A 26 -1.341 4.970 -14.480 1.00 0.00 O ATOM 279 CB PRO A 26 -1.954 2.263 -13.520 1.00 0.00 C ATOM 280 CG PRO A 26 -3.373 2.026 -13.114 1.00 0.00 C ATOM 281 CD PRO A 26 -3.440 2.347 -11.616 1.00 0.00 C ATOM 0 HA PRO A 26 -0.420 3.406 -12.432 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.881 2.511 -14.579 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.342 1.376 -13.358 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.053 2.662 -13.681 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.667 0.994 -13.306 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.395 2.798 -11.346 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.329 1.448 -11.009 1.00 0.00 H new ATOM 289 N TYR A 27 -2.359 5.699 -12.607 1.00 0.00 N ATOM 290 CA TYR A 27 -2.644 7.027 -13.149 1.00 0.00 C ATOM 291 C TYR A 27 -2.651 8.066 -12.032 1.00 0.00 C ATOM 292 O TYR A 27 -3.585 8.860 -11.915 1.00 0.00 O ATOM 293 CB TYR A 27 -4.005 7.025 -13.851 1.00 0.00 C ATOM 294 CG TYR A 27 -4.020 5.964 -14.929 1.00 0.00 C ATOM 295 CD1 TYR A 27 -3.154 6.072 -16.025 1.00 0.00 C ATOM 296 CD2 TYR A 27 -4.898 4.875 -14.837 1.00 0.00 C ATOM 297 CE1 TYR A 27 -3.166 5.093 -17.027 1.00 0.00 C ATOM 298 CE2 TYR A 27 -4.908 3.897 -15.838 1.00 0.00 C ATOM 299 CZ TYR A 27 -4.042 4.006 -16.933 1.00 0.00 C ATOM 300 OH TYR A 27 -4.054 3.042 -17.920 1.00 0.00 O ATOM 0 H TYR A 27 -2.684 5.554 -11.651 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.865 7.282 -13.868 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.798 6.834 -13.128 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.201 8.004 -14.288 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.477 6.910 -16.097 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.567 4.791 -13.993 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.499 5.177 -17.872 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.584 3.058 -15.766 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.719 2.357 -17.700 1.00 0.00 H new ATOM 310 N LYS A 28 -1.601 8.056 -11.215 1.00 0.00 N ATOM 311 CA LYS A 28 -1.493 9.005 -10.108 1.00 0.00 C ATOM 312 C LYS A 28 -0.953 10.341 -10.610 1.00 0.00 C ATOM 313 O LYS A 28 -0.456 11.155 -9.832 1.00 0.00 O ATOM 314 CB LYS A 28 -0.576 8.440 -9.007 1.00 0.00 C ATOM 315 CG LYS A 28 0.582 7.652 -9.629 1.00 0.00 C ATOM 316 CD LYS A 28 1.317 8.518 -10.655 1.00 0.00 C ATOM 317 CE LYS A 28 2.666 7.879 -10.990 1.00 0.00 C ATOM 318 NZ LYS A 28 3.607 8.081 -9.853 1.00 0.00 N ATOM 0 H LYS A 28 -0.818 7.407 -11.296 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.486 9.164 -9.687 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.184 9.254 -8.398 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.150 7.793 -8.343 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.274 7.332 -8.850 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.202 6.750 -10.109 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.716 8.619 -11.559 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.467 9.522 -10.258 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.538 6.814 -11.185 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.075 8.322 -11.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.585 7.964 -10.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.485 9.039 -9.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.409 7.381 -9.110 1.00 0.00 H new ATOM 332 N ASP A 29 -1.051 10.551 -11.916 1.00 0.00 N ATOM 333 CA ASP A 29 -0.577 11.772 -12.530 1.00 0.00 C ATOM 334 C ASP A 29 -1.308 12.989 -11.971 1.00 0.00 C ATOM 335 O ASP A 29 -1.050 14.126 -12.367 1.00 0.00 O ATOM 336 CB ASP A 29 -0.776 11.651 -14.046 1.00 0.00 C ATOM 337 CG ASP A 29 -2.183 12.087 -14.461 1.00 0.00 C ATOM 338 OD1 ASP A 29 -2.423 13.283 -14.501 1.00 0.00 O ATOM 339 OD2 ASP A 29 -2.995 11.218 -14.733 1.00 0.00 O ATOM 0 H ASP A 29 -1.459 9.883 -12.570 1.00 0.00 H new ATOM 0 HA ASP A 29 0.480 11.914 -12.307 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.037 12.264 -14.562 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.607 10.620 -14.356 1.00 0.00 H new ATOM 344 N THR A 30 -2.219 12.731 -11.050 1.00 0.00 N ATOM 345 CA THR A 30 -2.998 13.796 -10.428 1.00 0.00 C ATOM 346 C THR A 30 -2.189 14.490 -9.337 1.00 0.00 C ATOM 347 O THR A 30 -2.750 15.112 -8.434 1.00 0.00 O ATOM 348 CB THR A 30 -4.281 13.221 -9.824 1.00 0.00 C ATOM 349 OG1 THR A 30 -3.949 12.189 -8.907 1.00 0.00 O ATOM 350 CG2 THR A 30 -5.162 12.653 -10.937 1.00 0.00 C ATOM 0 H THR A 30 -2.440 11.794 -10.713 1.00 0.00 H new ATOM 0 HA THR A 30 -3.252 14.527 -11.196 1.00 0.00 H new ATOM 0 HB THR A 30 -4.823 14.010 -9.303 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.770 11.821 -8.518 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.075 12.244 -10.505 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.417 13.446 -11.640 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.623 11.863 -11.461 1.00 0.00 H new ATOM 358 N LEU A 31 -0.866 14.380 -9.425 1.00 0.00 N ATOM 359 CA LEU A 31 0.008 15.003 -8.438 1.00 0.00 C ATOM 360 C LEU A 31 0.091 16.508 -8.676 1.00 0.00 C ATOM 361 O LEU A 31 -0.122 17.303 -7.760 1.00 0.00 O ATOM 362 CB LEU A 31 1.413 14.389 -8.521 1.00 0.00 C ATOM 363 CG LEU A 31 1.416 12.974 -7.904 1.00 0.00 C ATOM 364 CD1 LEU A 31 2.560 12.151 -8.503 1.00 0.00 C ATOM 365 CD2 LEU A 31 1.609 13.056 -6.383 1.00 0.00 C ATOM 0 H LEU A 31 -0.380 13.870 -10.163 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.406 14.825 -7.446 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.735 14.340 -9.561 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.126 15.024 -7.996 1.00 0.00 H new ATOM 0 HG LEU A 31 0.460 12.499 -8.123 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.559 11.153 -8.065 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.426 12.074 -9.582 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.511 12.640 -8.289 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.609 12.051 -5.962 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.559 13.542 -6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.796 13.634 -5.944 1.00 0.00 H new ATOM 377 N GLY A 32 0.401 16.892 -9.910 1.00 0.00 N ATOM 378 CA GLY A 32 0.509 18.304 -10.256 1.00 0.00 C ATOM 379 C GLY A 32 1.800 18.902 -9.708 1.00 0.00 C ATOM 380 O GLY A 32 1.921 20.117 -9.724 1.00 0.00 O ATOM 0 H GLY A 32 0.581 16.250 -10.682 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.481 18.420 -11.339 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.347 18.847 -9.855 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.499 3.630 -10.340 1.00 0.00 ZN