USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 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 40 LYS NZ :NH3+ 164:sc= -0.182! (180deg=-1.99!) USER MOD Set 1.2: A 42 THR OG1 : rot 130:sc= 0.58 USER MOD Set 2.1: A 24 ASN :FLIP amide:sc= -3.29! C(o=-4.8!,f=-3.9!) USER MOD Set 2.2: A 26 ASN : amide:sc= -0.638 K(o=-3.9,f=-13!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -76:sc= 0.163 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0716 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0361 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.23 X(o=0.23,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0361 USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0.518 (180deg=0.414) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0323 USER MOD Single : A 32 SER OG : rot -94:sc= 1.2 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.666 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.295 15.140 0.032 1.00 0.00 N ATOM 2 CA GLY A 1 14.506 15.275 -0.813 1.00 0.00 C ATOM 3 C GLY A 1 14.868 16.723 -1.046 1.00 0.00 C ATOM 4 O GLY A 1 14.001 17.537 -1.367 1.00 0.00 O ATOM 0 H1 GLY A 1 13.078 14.132 0.170 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.465 15.587 0.956 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.492 15.606 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.342 14.764 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.337 14.784 -1.771 1.00 0.00 H new ATOM 10 N SER A 2 16.145 17.047 -0.880 1.00 0.00 N ATOM 11 CA SER A 2 16.621 18.412 -1.048 1.00 0.00 C ATOM 12 C SER A 2 16.434 18.879 -2.488 1.00 0.00 C ATOM 13 O SER A 2 16.992 18.279 -3.411 1.00 0.00 O ATOM 14 CB SER A 2 18.097 18.485 -0.661 1.00 0.00 C ATOM 15 OG SER A 2 18.612 17.184 -0.400 1.00 0.00 O ATOM 0 H SER A 2 16.872 16.378 -0.628 1.00 0.00 H new ATOM 0 HA SER A 2 16.040 19.069 -0.401 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.666 18.953 -1.464 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.216 19.113 0.222 1.00 0.00 H new ATOM 0 HG SER A 2 18.301 16.879 0.478 1.00 0.00 H new ATOM 21 N MET A 3 15.627 19.930 -2.661 1.00 0.00 N ATOM 22 CA MET A 3 15.350 20.530 -3.973 1.00 0.00 C ATOM 23 C MET A 3 14.431 19.640 -4.816 1.00 0.00 C ATOM 24 O MET A 3 13.403 20.094 -5.317 1.00 0.00 O ATOM 25 CB MET A 3 16.653 20.826 -4.733 1.00 0.00 C ATOM 26 CG MET A 3 16.442 21.332 -6.151 1.00 0.00 C ATOM 27 SD MET A 3 16.918 20.117 -7.397 1.00 0.00 S ATOM 28 CE MET A 3 18.569 20.681 -7.806 1.00 0.00 C ATOM 0 H MET A 3 15.144 20.393 -1.891 1.00 0.00 H new ATOM 0 HA MET A 3 14.834 21.473 -3.794 1.00 0.00 H new ATOM 0 HB2 MET A 3 17.226 21.567 -4.176 1.00 0.00 H new ATOM 0 HB3 MET A 3 17.255 19.918 -4.768 1.00 0.00 H new ATOM 0 HG2 MET A 3 15.393 21.595 -6.287 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.021 22.244 -6.298 1.00 0.00 H new ATOM 0 HE1 MET A 3 18.998 20.029 -8.567 1.00 0.00 H new ATOM 0 HE2 MET A 3 18.521 21.701 -8.188 1.00 0.00 H new ATOM 0 HE3 MET A 3 19.193 20.657 -6.913 1.00 0.00 H new ATOM 38 N SER A 4 14.802 18.379 -4.969 1.00 0.00 N ATOM 39 CA SER A 4 14.029 17.440 -5.768 1.00 0.00 C ATOM 40 C SER A 4 12.843 16.885 -4.978 1.00 0.00 C ATOM 41 O SER A 4 12.887 15.762 -4.471 1.00 0.00 O ATOM 42 CB SER A 4 14.937 16.302 -6.235 1.00 0.00 C ATOM 43 OG SER A 4 16.282 16.548 -5.858 1.00 0.00 O ATOM 0 H SER A 4 15.640 17.979 -4.547 1.00 0.00 H new ATOM 0 HA SER A 4 13.630 17.967 -6.635 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.599 15.360 -5.803 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.871 16.198 -7.318 1.00 0.00 H new ATOM 0 HG SER A 4 16.848 15.809 -6.164 1.00 0.00 H new ATOM 49 N THR A 5 11.780 17.676 -4.874 1.00 0.00 N ATOM 50 CA THR A 5 10.571 17.240 -4.190 1.00 0.00 C ATOM 51 C THR A 5 9.700 16.371 -5.099 1.00 0.00 C ATOM 52 O THR A 5 8.577 16.013 -4.747 1.00 0.00 O ATOM 53 CB THR A 5 9.751 18.437 -3.680 1.00 0.00 C ATOM 54 OG1 THR A 5 10.574 19.612 -3.656 1.00 0.00 O ATOM 55 CG2 THR A 5 9.207 18.165 -2.284 1.00 0.00 C ATOM 0 H THR A 5 11.733 18.621 -5.255 1.00 0.00 H new ATOM 0 HA THR A 5 10.889 16.644 -3.334 1.00 0.00 H new ATOM 0 HB THR A 5 8.910 18.592 -4.356 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.048 20.373 -3.332 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.631 19.025 -1.944 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.565 17.285 -2.309 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.036 17.990 -1.598 1.00 0.00 H new ATOM 63 N LYS A 6 10.218 16.042 -6.272 1.00 0.00 N ATOM 64 CA LYS A 6 9.560 15.093 -7.159 1.00 0.00 C ATOM 65 C LYS A 6 9.987 13.678 -6.781 1.00 0.00 C ATOM 66 O LYS A 6 10.655 12.988 -7.549 1.00 0.00 O ATOM 67 CB LYS A 6 9.917 15.391 -8.620 1.00 0.00 C ATOM 68 CG LYS A 6 9.059 14.642 -9.633 1.00 0.00 C ATOM 69 CD LYS A 6 7.581 14.946 -9.457 1.00 0.00 C ATOM 70 CE LYS A 6 6.733 14.204 -10.478 1.00 0.00 C ATOM 71 NZ LYS A 6 5.429 14.880 -10.709 1.00 0.00 N ATOM 0 H LYS A 6 11.094 16.419 -6.633 1.00 0.00 H new ATOM 0 HA LYS A 6 8.479 15.184 -7.051 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.818 16.462 -8.796 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.964 15.136 -8.787 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.368 14.914 -10.642 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.224 13.570 -9.527 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.268 14.666 -8.451 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.415 16.019 -9.556 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.277 14.133 -11.420 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.558 13.185 -10.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.880 14.344 -11.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.898 14.925 -9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.595 15.844 -11.062 1.00 0.00 H new ATOM 85 N ASN A 7 9.607 13.257 -5.584 1.00 0.00 N ATOM 86 CA ASN A 7 10.064 11.985 -5.043 1.00 0.00 C ATOM 87 C ASN A 7 9.003 10.897 -5.196 1.00 0.00 C ATOM 88 O ASN A 7 8.155 10.961 -6.092 1.00 0.00 O ATOM 89 CB ASN A 7 10.459 12.150 -3.573 1.00 0.00 C ATOM 90 CG ASN A 7 11.929 11.862 -3.337 1.00 0.00 C ATOM 91 OD1 ASN A 7 12.298 10.771 -2.905 1.00 0.00 O ATOM 92 ND2 ASN A 7 12.780 12.841 -3.620 1.00 0.00 N ATOM 0 H ASN A 7 8.983 13.778 -4.968 1.00 0.00 H new ATOM 0 HA ASN A 7 10.939 11.671 -5.612 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.234 13.166 -3.250 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.857 11.480 -2.960 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.781 12.703 -3.481 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.433 13.731 -3.977 1.00 0.00 H new ATOM 99 N PHE A 8 9.045 9.911 -4.311 1.00 0.00 N ATOM 100 CA PHE A 8 8.174 8.757 -4.388 1.00 0.00 C ATOM 101 C PHE A 8 6.865 9.018 -3.672 1.00 0.00 C ATOM 102 O PHE A 8 6.844 9.302 -2.473 1.00 0.00 O ATOM 103 CB PHE A 8 8.850 7.538 -3.760 1.00 0.00 C ATOM 104 CG PHE A 8 10.006 7.002 -4.550 1.00 0.00 C ATOM 105 CD1 PHE A 8 9.804 6.057 -5.542 1.00 0.00 C ATOM 106 CD2 PHE A 8 11.297 7.437 -4.298 1.00 0.00 C ATOM 107 CE1 PHE A 8 10.867 5.557 -6.267 1.00 0.00 C ATOM 108 CE2 PHE A 8 12.363 6.938 -5.018 1.00 0.00 C ATOM 109 CZ PHE A 8 12.148 5.997 -6.004 1.00 0.00 C ATOM 0 H PHE A 8 9.687 9.893 -3.519 1.00 0.00 H new ATOM 0 HA PHE A 8 7.972 8.564 -5.442 1.00 0.00 H new ATOM 0 HB2 PHE A 8 9.198 7.804 -2.762 1.00 0.00 H new ATOM 0 HB3 PHE A 8 8.109 6.748 -3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.804 5.707 -5.751 1.00 0.00 H new ATOM 0 HD2 PHE A 8 11.471 8.175 -3.529 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.696 4.822 -7.040 1.00 0.00 H new ATOM 0 HE2 PHE A 8 13.365 7.284 -4.810 1.00 0.00 H new ATOM 0 HZ PHE A 8 12.981 5.606 -6.569 1.00 0.00 H new ATOM 119 N ARG A 9 5.784 8.929 -4.414 1.00 0.00 N ATOM 120 CA ARG A 9 4.449 8.998 -3.833 1.00 0.00 C ATOM 121 C ARG A 9 4.110 7.670 -3.158 1.00 0.00 C ATOM 122 O ARG A 9 3.302 6.887 -3.655 1.00 0.00 O ATOM 123 CB ARG A 9 3.404 9.333 -4.898 1.00 0.00 C ATOM 124 CG ARG A 9 3.308 10.821 -5.212 1.00 0.00 C ATOM 125 CD ARG A 9 3.745 11.123 -6.637 1.00 0.00 C ATOM 126 NE ARG A 9 3.418 10.032 -7.555 1.00 0.00 N ATOM 127 CZ ARG A 9 2.311 9.992 -8.300 1.00 0.00 C ATOM 128 NH1 ARG A 9 1.452 11.005 -8.279 1.00 0.00 N ATOM 129 NH2 ARG A 9 2.063 8.940 -9.068 1.00 0.00 N ATOM 0 H ARG A 9 5.797 8.808 -5.427 1.00 0.00 H new ATOM 0 HA ARG A 9 4.437 9.794 -3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.644 8.792 -5.813 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.430 8.977 -4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.282 11.158 -5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.930 11.381 -4.514 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.263 12.039 -6.977 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.820 11.302 -6.656 1.00 0.00 H new ATOM 0 HE ARG A 9 4.075 9.255 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.637 11.818 -7.692 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.608 10.970 -8.850 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.719 8.159 -9.090 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.216 8.912 -9.636 1.00 0.00 H new ATOM 143 N VAL A 10 4.771 7.421 -2.038 1.00 0.00 N ATOM 144 CA VAL A 10 4.591 6.195 -1.275 1.00 0.00 C ATOM 145 C VAL A 10 4.885 6.487 0.202 1.00 0.00 C ATOM 146 O VAL A 10 5.257 5.611 0.991 1.00 0.00 O ATOM 147 CB VAL A 10 5.506 5.067 -1.826 1.00 0.00 C ATOM 148 CG1 VAL A 10 6.975 5.333 -1.514 1.00 0.00 C ATOM 149 CG2 VAL A 10 5.074 3.702 -1.308 1.00 0.00 C ATOM 0 H VAL A 10 5.449 8.065 -1.631 1.00 0.00 H new ATOM 0 HA VAL A 10 3.563 5.846 -1.370 1.00 0.00 H new ATOM 0 HB VAL A 10 5.397 5.062 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.585 4.523 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.279 6.275 -1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.113 5.391 -0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.734 2.934 -1.712 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.129 3.692 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.050 3.501 -1.622 1.00 0.00 H new ATOM 159 N SER A 11 4.699 7.747 0.553 1.00 0.00 N ATOM 160 CA SER A 11 5.030 8.255 1.872 1.00 0.00 C ATOM 161 C SER A 11 3.768 8.401 2.725 1.00 0.00 C ATOM 162 O SER A 11 2.885 7.542 2.701 1.00 0.00 O ATOM 163 CB SER A 11 5.724 9.608 1.715 1.00 0.00 C ATOM 164 OG SER A 11 5.160 10.343 0.632 1.00 0.00 O ATOM 0 H SER A 11 4.311 8.452 -0.074 1.00 0.00 H new ATOM 0 HA SER A 11 5.695 7.554 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.628 10.180 2.638 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.790 9.457 1.542 1.00 0.00 H new ATOM 0 HG SER A 11 5.617 11.206 0.549 1.00 0.00 H new ATOM 170 N ASP A 12 3.698 9.496 3.477 1.00 0.00 N ATOM 171 CA ASP A 12 2.488 9.868 4.187 1.00 0.00 C ATOM 172 C ASP A 12 1.571 10.623 3.241 1.00 0.00 C ATOM 173 O ASP A 12 2.029 11.226 2.270 1.00 0.00 O ATOM 174 CB ASP A 12 2.806 10.727 5.417 1.00 0.00 C ATOM 175 CG ASP A 12 3.589 11.987 5.090 1.00 0.00 C ATOM 176 OD1 ASP A 12 4.563 11.908 4.311 1.00 0.00 O ATOM 177 OD2 ASP A 12 3.250 13.060 5.628 1.00 0.00 O ATOM 0 H ASP A 12 4.475 10.143 3.608 1.00 0.00 H new ATOM 0 HA ASP A 12 1.994 8.962 4.538 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.873 11.005 5.907 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.375 10.130 6.130 1.00 0.00 H new ATOM 182 N GLY A 13 0.281 10.585 3.515 1.00 0.00 N ATOM 183 CA GLY A 13 -0.688 11.101 2.572 1.00 0.00 C ATOM 184 C GLY A 13 -1.114 10.021 1.615 1.00 0.00 C ATOM 185 O GLY A 13 -2.299 9.849 1.331 1.00 0.00 O ATOM 0 H GLY A 13 -0.116 10.206 4.375 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.557 11.485 3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.258 11.937 2.020 1.00 0.00 H new ATOM 189 N ASP A 14 -0.130 9.298 1.135 1.00 0.00 N ATOM 190 CA ASP A 14 -0.347 8.119 0.314 1.00 0.00 C ATOM 191 C ASP A 14 -0.364 6.892 1.216 1.00 0.00 C ATOM 192 O ASP A 14 -0.178 7.009 2.432 1.00 0.00 O ATOM 193 CB ASP A 14 0.755 7.974 -0.751 1.00 0.00 C ATOM 194 CG ASP A 14 1.610 9.222 -0.916 1.00 0.00 C ATOM 195 OD1 ASP A 14 1.214 10.126 -1.681 1.00 0.00 O ATOM 196 OD2 ASP A 14 2.684 9.308 -0.277 1.00 0.00 O ATOM 0 H ASP A 14 0.854 9.509 1.302 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.300 8.218 -0.205 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.398 7.135 -0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.294 7.730 -1.708 1.00 0.00 H new ATOM 201 N TRP A 15 -0.607 5.725 0.638 1.00 0.00 N ATOM 202 CA TRP A 15 -0.574 4.484 1.397 1.00 0.00 C ATOM 203 C TRP A 15 -0.418 3.293 0.468 1.00 0.00 C ATOM 204 O TRP A 15 -0.854 3.332 -0.683 1.00 0.00 O ATOM 205 CB TRP A 15 -1.835 4.322 2.271 1.00 0.00 C ATOM 206 CG TRP A 15 -3.125 4.160 1.515 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.855 5.149 0.927 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.847 2.938 1.283 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.980 4.621 0.341 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.997 3.264 0.545 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.629 1.603 1.625 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.930 2.300 0.145 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.543 0.645 1.226 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.687 0.994 0.491 1.00 0.00 C ATOM 0 H TRP A 15 -0.829 5.611 -0.351 1.00 0.00 H new ATOM 0 HA TRP A 15 0.289 4.527 2.061 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.700 3.454 2.917 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.921 5.193 2.921 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.588 6.196 0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.689 5.152 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.756 1.321 2.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.811 2.574 -0.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.374 -0.390 1.484 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.385 0.225 0.194 1.00 0.00 H new ATOM 225 N ILE A 16 0.247 2.261 0.962 1.00 0.00 N ATOM 226 CA ILE A 16 0.289 0.986 0.281 1.00 0.00 C ATOM 227 C ILE A 16 -0.715 0.054 0.934 1.00 0.00 C ATOM 228 O ILE A 16 -1.083 0.264 2.094 1.00 0.00 O ATOM 229 CB ILE A 16 1.689 0.341 0.321 1.00 0.00 C ATOM 230 CG1 ILE A 16 2.176 0.182 1.764 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.677 1.163 -0.491 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.493 -1.251 2.142 1.00 0.00 C ATOM 0 H ILE A 16 0.767 2.287 1.839 1.00 0.00 H new ATOM 0 HA ILE A 16 0.043 1.156 -0.767 1.00 0.00 H new ATOM 0 HB ILE A 16 1.619 -0.652 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.067 0.793 1.907 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.413 0.567 2.441 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.660 0.693 -0.452 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.341 1.216 -1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.739 2.170 -0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.832 -1.288 3.177 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.598 -1.863 2.031 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.278 -1.634 1.490 1.00 0.00 H new ATOM 243 N CYS A 17 -1.152 -0.953 0.191 1.00 0.00 N ATOM 244 CA CYS A 17 -2.178 -1.874 0.649 1.00 0.00 C ATOM 245 C CYS A 17 -1.898 -2.383 2.067 1.00 0.00 C ATOM 246 O CYS A 17 -0.745 -2.606 2.443 1.00 0.00 O ATOM 247 CB CYS A 17 -2.284 -3.022 -0.332 1.00 0.00 C ATOM 248 SG CYS A 17 -3.384 -2.671 -1.739 1.00 0.00 S ATOM 0 H CYS A 17 -0.804 -1.153 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.129 -1.344 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.290 -3.261 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.648 -3.906 0.192 1.00 0.00 H new ATOM 253 N PRO A 18 -2.961 -2.592 2.860 1.00 0.00 N ATOM 254 CA PRO A 18 -2.843 -2.749 4.307 1.00 0.00 C ATOM 255 C PRO A 18 -2.171 -4.050 4.737 1.00 0.00 C ATOM 256 O PRO A 18 -1.500 -4.099 5.769 1.00 0.00 O ATOM 257 CB PRO A 18 -4.289 -2.728 4.806 1.00 0.00 C ATOM 258 CG PRO A 18 -5.112 -2.291 3.644 1.00 0.00 C ATOM 259 CD PRO A 18 -4.356 -2.709 2.420 1.00 0.00 C ATOM 0 HA PRO A 18 -2.212 -1.962 4.719 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.597 -3.714 5.155 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.403 -2.043 5.646 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.099 -2.753 3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.265 -1.212 3.658 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.603 -3.726 2.117 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.570 -2.062 1.569 1.00 0.00 H new ATOM 267 N ASP A 19 -2.351 -5.103 3.955 1.00 0.00 N ATOM 268 CA ASP A 19 -1.858 -6.417 4.345 1.00 0.00 C ATOM 269 C ASP A 19 -0.787 -6.920 3.386 1.00 0.00 C ATOM 270 O ASP A 19 -0.546 -6.329 2.336 1.00 0.00 O ATOM 271 CB ASP A 19 -3.013 -7.422 4.422 1.00 0.00 C ATOM 272 CG ASP A 19 -2.697 -8.587 5.342 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.088 -9.572 4.876 1.00 0.00 O ATOM 274 OD2 ASP A 19 -3.021 -8.512 6.541 1.00 0.00 O ATOM 0 H ASP A 19 -2.830 -5.076 3.055 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.405 -6.319 5.332 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.911 -6.915 4.775 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.232 -7.799 3.423 1.00 0.00 H new ATOM 279 N LYS A 20 -0.167 -8.034 3.754 1.00 0.00 N ATOM 280 CA LYS A 20 0.899 -8.634 2.963 1.00 0.00 C ATOM 281 C LYS A 20 0.308 -9.387 1.779 1.00 0.00 C ATOM 282 O LYS A 20 0.961 -9.565 0.751 1.00 0.00 O ATOM 283 CB LYS A 20 1.740 -9.581 3.830 1.00 0.00 C ATOM 284 CG LYS A 20 0.915 -10.594 4.611 1.00 0.00 C ATOM 285 CD LYS A 20 1.307 -10.625 6.082 1.00 0.00 C ATOM 286 CE LYS A 20 0.478 -9.650 6.909 1.00 0.00 C ATOM 287 NZ LYS A 20 -0.811 -10.244 7.353 1.00 0.00 N ATOM 0 H LYS A 20 -0.389 -8.546 4.608 1.00 0.00 H new ATOM 0 HA LYS A 20 1.547 -7.841 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.444 -10.115 3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.330 -8.990 4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.143 -10.348 4.521 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.050 -11.585 4.177 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.177 -11.635 6.472 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.364 -10.379 6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.052 -9.337 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.280 -8.754 6.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.279 -9.599 8.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.426 -10.394 6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.631 -11.155 7.821 1.00 0.00 H new ATOM 301 N LYS A 21 -0.943 -9.823 1.932 1.00 0.00 N ATOM 302 CA LYS A 21 -1.667 -10.489 0.851 1.00 0.00 C ATOM 303 C LYS A 21 -2.028 -9.481 -0.233 1.00 0.00 C ATOM 304 O LYS A 21 -2.385 -9.843 -1.355 1.00 0.00 O ATOM 305 CB LYS A 21 -2.936 -11.153 1.391 1.00 0.00 C ATOM 306 CG LYS A 21 -2.682 -12.090 2.558 1.00 0.00 C ATOM 307 CD LYS A 21 -2.830 -13.545 2.147 1.00 0.00 C ATOM 308 CE LYS A 21 -1.848 -14.431 2.892 1.00 0.00 C ATOM 309 NZ LYS A 21 -0.723 -14.864 2.018 1.00 0.00 N ATOM 0 H LYS A 21 -1.476 -9.726 2.796 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.025 -11.258 0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.636 -10.379 1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.415 -11.710 0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.679 -11.922 2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.380 -11.866 3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.848 -13.880 2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.667 -13.640 1.073 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.453 -13.892 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.369 -15.308 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.073 -15.467 2.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.098 -15.400 1.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.211 -14.028 1.672 1.00 0.00 H new ATOM 323 N CYS A 22 -1.945 -8.214 0.130 1.00 0.00 N ATOM 324 CA CYS A 22 -2.168 -7.122 -0.789 1.00 0.00 C ATOM 325 C CYS A 22 -0.823 -6.612 -1.315 1.00 0.00 C ATOM 326 O CYS A 22 -0.353 -7.026 -2.378 1.00 0.00 O ATOM 327 CB CYS A 22 -2.894 -5.996 -0.060 1.00 0.00 C ATOM 328 SG CYS A 22 -4.692 -5.938 -0.287 1.00 0.00 S ATOM 0 H CYS A 22 -1.719 -7.916 1.079 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.774 -7.465 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.684 -6.084 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.474 -5.046 -0.390 1.00 0.00 H new ATOM 333 N GLY A 23 -0.223 -5.704 -0.549 1.00 0.00 N ATOM 334 CA GLY A 23 1.102 -5.190 -0.857 1.00 0.00 C ATOM 335 C GLY A 23 1.143 -4.317 -2.097 1.00 0.00 C ATOM 336 O GLY A 23 2.220 -4.020 -2.620 1.00 0.00 O ATOM 0 H GLY A 23 -0.640 -5.309 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.466 -4.615 -0.006 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.786 -6.028 -0.991 1.00 0.00 H new ATOM 340 N ASN A 24 -0.020 -3.897 -2.560 1.00 0.00 N ATOM 341 CA ASN A 24 -0.131 -3.096 -3.765 1.00 0.00 C ATOM 342 C ASN A 24 0.184 -1.628 -3.484 1.00 0.00 C ATOM 343 O ASN A 24 0.033 -1.153 -2.360 1.00 0.00 O ATOM 344 CB ASN A 24 -1.548 -3.248 -4.327 1.00 0.00 C ATOM 345 CG ASN A 24 -1.976 -2.092 -5.206 1.00 0.00 C ATOM 346 OD1 ASN A 24 -2.630 -1.116 -4.604 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -1.721 -2.075 -6.410 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.913 -4.101 -2.112 1.00 0.00 H new ATOM 0 HA ASN A 24 0.596 -3.447 -4.498 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.605 -4.172 -4.902 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.250 -3.344 -3.499 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.213 -2.851 -6.835 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.018 -1.285 -6.983 1.00 0.00 H new ATOM 354 N VAL A 25 0.642 -0.921 -4.510 1.00 0.00 N ATOM 355 CA VAL A 25 0.864 0.513 -4.411 1.00 0.00 C ATOM 356 C VAL A 25 -0.373 1.269 -4.890 1.00 0.00 C ATOM 357 O VAL A 25 -0.671 1.313 -6.086 1.00 0.00 O ATOM 358 CB VAL A 25 2.098 0.968 -5.218 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.364 0.771 -4.401 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.201 0.230 -6.547 1.00 0.00 C ATOM 0 H VAL A 25 0.867 -1.320 -5.421 1.00 0.00 H new ATOM 0 HA VAL A 25 1.053 0.740 -3.362 1.00 0.00 H new ATOM 0 HB VAL A 25 1.980 2.029 -5.438 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.227 1.096 -4.983 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.301 1.359 -3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.473 -0.284 -4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.082 0.576 -7.088 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.286 -0.841 -6.363 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.309 0.426 -7.142 1.00 0.00 H new ATOM 370 N ASN A 26 -1.102 1.844 -3.951 1.00 0.00 N ATOM 371 CA ASN A 26 -2.368 2.500 -4.253 1.00 0.00 C ATOM 372 C ASN A 26 -2.151 3.957 -4.632 1.00 0.00 C ATOM 373 O ASN A 26 -1.022 4.448 -4.622 1.00 0.00 O ATOM 374 CB ASN A 26 -3.328 2.398 -3.055 1.00 0.00 C ATOM 375 CG ASN A 26 -3.146 1.106 -2.281 1.00 0.00 C ATOM 376 OD1 ASN A 26 -2.116 0.891 -1.662 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.146 0.238 -2.306 1.00 0.00 N ATOM 0 H ASN A 26 -0.840 1.872 -2.966 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.816 1.989 -5.105 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.165 3.245 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.357 2.465 -3.409 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.070 -0.643 -1.797 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.993 0.450 -2.834 1.00 0.00 H new ATOM 384 N PHE A 27 -3.241 4.623 -4.999 1.00 0.00 N ATOM 385 CA PHE A 27 -3.215 6.035 -5.376 1.00 0.00 C ATOM 386 C PHE A 27 -2.747 6.917 -4.211 1.00 0.00 C ATOM 387 O PHE A 27 -1.556 7.184 -4.067 1.00 0.00 O ATOM 388 CB PHE A 27 -4.617 6.458 -5.846 1.00 0.00 C ATOM 389 CG PHE A 27 -4.669 7.799 -6.527 1.00 0.00 C ATOM 390 CD1 PHE A 27 -4.076 7.987 -7.766 1.00 0.00 C ATOM 391 CD2 PHE A 27 -5.323 8.869 -5.932 1.00 0.00 C ATOM 392 CE1 PHE A 27 -4.132 9.216 -8.397 1.00 0.00 C ATOM 393 CE2 PHE A 27 -5.383 10.099 -6.561 1.00 0.00 C ATOM 394 CZ PHE A 27 -4.786 10.272 -7.794 1.00 0.00 C ATOM 0 H PHE A 27 -4.168 4.200 -5.044 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.501 6.168 -6.189 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.000 5.702 -6.531 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.285 6.476 -4.985 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.565 7.164 -8.244 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.790 8.739 -4.967 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.664 9.350 -9.361 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.896 10.923 -6.088 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.831 11.232 -8.286 1.00 0.00 H new ATOM 404 N ALA A 28 -3.700 7.361 -3.395 1.00 0.00 N ATOM 405 CA ALA A 28 -3.433 8.203 -2.235 1.00 0.00 C ATOM 406 C ALA A 28 -4.749 8.516 -1.548 1.00 0.00 C ATOM 407 O ALA A 28 -4.999 8.069 -0.433 1.00 0.00 O ATOM 408 CB ALA A 28 -2.723 9.496 -2.622 1.00 0.00 C ATOM 0 H ALA A 28 -4.688 7.143 -3.523 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.770 7.663 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.543 10.094 -1.728 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.771 9.260 -3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.346 10.060 -3.316 1.00 0.00 H new ATOM 414 N ARG A 29 -5.608 9.251 -2.251 1.00 0.00 N ATOM 415 CA ARG A 29 -6.945 9.566 -1.755 1.00 0.00 C ATOM 416 C ARG A 29 -7.874 8.369 -1.948 1.00 0.00 C ATOM 417 O ARG A 29 -8.907 8.459 -2.608 1.00 0.00 O ATOM 418 CB ARG A 29 -7.514 10.791 -2.478 1.00 0.00 C ATOM 419 CG ARG A 29 -6.912 12.116 -2.030 1.00 0.00 C ATOM 420 CD ARG A 29 -6.846 12.228 -0.514 1.00 0.00 C ATOM 421 NE ARG A 29 -5.620 12.894 -0.077 1.00 0.00 N ATOM 422 CZ ARG A 29 -4.561 12.253 0.416 1.00 0.00 C ATOM 423 NH1 ARG A 29 -4.635 10.956 0.691 1.00 0.00 N ATOM 424 NH2 ARG A 29 -3.438 12.913 0.678 1.00 0.00 N ATOM 0 H ARG A 29 -5.400 9.641 -3.170 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.872 9.793 -0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.351 10.675 -3.549 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.592 10.823 -2.321 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.909 12.217 -2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.507 12.938 -2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.711 12.783 -0.151 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.898 11.233 -0.072 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.573 13.910 -0.154 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.504 10.448 0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.823 10.468 1.068 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.383 13.916 0.502 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.631 12.417 1.055 1.00 0.00 H new ATOM 438 N ARG A 30 -7.476 7.238 -1.392 1.00 0.00 N ATOM 439 CA ARG A 30 -8.242 6.011 -1.506 1.00 0.00 C ATOM 440 C ARG A 30 -8.516 5.421 -0.130 1.00 0.00 C ATOM 441 O ARG A 30 -7.605 5.295 0.684 1.00 0.00 O ATOM 442 CB ARG A 30 -7.473 4.996 -2.353 1.00 0.00 C ATOM 443 CG ARG A 30 -7.784 5.071 -3.832 1.00 0.00 C ATOM 444 CD ARG A 30 -9.045 4.297 -4.170 1.00 0.00 C ATOM 445 NE ARG A 30 -9.539 4.610 -5.507 1.00 0.00 N ATOM 446 CZ ARG A 30 -10.351 5.631 -5.783 1.00 0.00 C ATOM 447 NH1 ARG A 30 -10.756 6.445 -4.812 1.00 0.00 N ATOM 448 NH2 ARG A 30 -10.752 5.846 -7.028 1.00 0.00 N ATOM 0 H ARG A 30 -6.616 7.145 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.193 6.241 -1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.404 5.152 -2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.700 3.992 -1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.904 6.113 -4.128 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.946 4.672 -4.403 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.844 3.228 -4.099 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.818 4.525 -3.436 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.245 4.011 -6.278 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.445 6.289 -3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.377 7.225 -5.026 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.439 5.230 -7.778 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.373 6.628 -7.236 1.00 0.00 H new ATOM 462 N THR A 31 -9.767 5.091 0.139 1.00 0.00 N ATOM 463 CA THR A 31 -10.109 4.368 1.351 1.00 0.00 C ATOM 464 C THR A 31 -10.214 2.880 1.053 1.00 0.00 C ATOM 465 O THR A 31 -10.433 2.059 1.945 1.00 0.00 O ATOM 466 CB THR A 31 -11.432 4.879 1.944 1.00 0.00 C ATOM 467 OG1 THR A 31 -11.945 5.943 1.128 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.231 5.369 3.370 1.00 0.00 C ATOM 0 H THR A 31 -10.560 5.311 -0.463 1.00 0.00 H new ATOM 0 HA THR A 31 -9.320 4.536 2.084 1.00 0.00 H new ATOM 0 HB THR A 31 -12.147 4.057 1.963 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.789 6.267 1.506 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.180 5.726 3.769 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.862 4.550 3.988 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.506 6.183 3.376 1.00 0.00 H new ATOM 476 N SER A 32 -10.048 2.551 -0.217 1.00 0.00 N ATOM 477 CA SER A 32 -10.051 1.174 -0.669 1.00 0.00 C ATOM 478 C SER A 32 -8.837 0.928 -1.560 1.00 0.00 C ATOM 479 O SER A 32 -8.181 1.883 -1.985 1.00 0.00 O ATOM 480 CB SER A 32 -11.347 0.870 -1.429 1.00 0.00 C ATOM 481 OG SER A 32 -12.455 1.528 -0.832 1.00 0.00 O ATOM 0 H SER A 32 -9.907 3.233 -0.962 1.00 0.00 H new ATOM 0 HA SER A 32 -9.997 0.510 0.194 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.247 1.188 -2.467 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.522 -0.206 -1.441 1.00 0.00 H new ATOM 0 HG SER A 32 -12.892 0.923 -0.197 1.00 0.00 H new ATOM 487 N CYS A 33 -8.539 -0.340 -1.829 1.00 0.00 N ATOM 488 CA CYS A 33 -7.399 -0.719 -2.621 1.00 0.00 C ATOM 489 C CYS A 33 -7.396 -0.086 -4.013 1.00 0.00 C ATOM 490 O CYS A 33 -8.394 0.471 -4.480 1.00 0.00 O ATOM 491 CB CYS A 33 -7.402 -2.218 -2.786 1.00 0.00 C ATOM 492 SG CYS A 33 -7.014 -3.175 -1.293 1.00 0.00 S ATOM 0 H CYS A 33 -9.092 -1.130 -1.496 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.512 -0.365 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.384 -2.523 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.682 -2.481 -3.561 1.00 0.00 H new ATOM 497 N ASP A 34 -6.268 -0.231 -4.688 1.00 0.00 N ATOM 498 CA ASP A 34 -6.111 0.280 -6.040 1.00 0.00 C ATOM 499 C ASP A 34 -6.295 -0.840 -7.057 1.00 0.00 C ATOM 500 O ASP A 34 -6.939 -0.656 -8.087 1.00 0.00 O ATOM 501 CB ASP A 34 -4.730 0.905 -6.209 1.00 0.00 C ATOM 502 CG ASP A 34 -4.693 1.967 -7.285 1.00 0.00 C ATOM 503 OD1 ASP A 34 -4.957 3.144 -6.969 1.00 0.00 O ATOM 504 OD2 ASP A 34 -4.383 1.631 -8.445 1.00 0.00 O ATOM 0 H ASP A 34 -5.442 -0.702 -4.319 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.872 1.041 -6.211 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.417 1.344 -5.262 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.010 0.123 -6.452 1.00 0.00 H new ATOM 509 N ARG A 35 -5.738 -2.006 -6.752 1.00 0.00 N ATOM 510 CA ARG A 35 -5.796 -3.143 -7.667 1.00 0.00 C ATOM 511 C ARG A 35 -6.787 -4.195 -7.183 1.00 0.00 C ATOM 512 O ARG A 35 -7.632 -4.665 -7.946 1.00 0.00 O ATOM 513 CB ARG A 35 -4.416 -3.792 -7.808 1.00 0.00 C ATOM 514 CG ARG A 35 -3.464 -3.111 -8.788 1.00 0.00 C ATOM 515 CD ARG A 35 -4.146 -2.098 -9.702 1.00 0.00 C ATOM 516 NE ARG A 35 -3.609 -0.747 -9.514 1.00 0.00 N ATOM 517 CZ ARG A 35 -2.389 -0.358 -9.894 1.00 0.00 C ATOM 518 NH1 ARG A 35 -1.589 -1.189 -10.553 1.00 0.00 N ATOM 519 NH2 ARG A 35 -1.983 0.876 -9.629 1.00 0.00 N ATOM 0 H ARG A 35 -5.242 -2.190 -5.880 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.126 -2.762 -8.634 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.943 -3.815 -6.826 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.551 -4.827 -8.121 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.677 -2.608 -8.226 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.981 -3.873 -9.401 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.015 -2.400 -10.741 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.218 -2.094 -9.504 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.208 -0.056 -9.062 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.905 -2.134 -10.773 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.659 -0.882 -10.839 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.601 1.522 -9.138 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.053 1.180 -9.916 1.00 0.00 H new ATOM 533 N CYS A 36 -6.684 -4.541 -5.909 1.00 0.00 N ATOM 534 CA CYS A 36 -7.428 -5.653 -5.331 1.00 0.00 C ATOM 535 C CYS A 36 -8.898 -5.314 -5.080 1.00 0.00 C ATOM 536 O CYS A 36 -9.788 -6.124 -5.360 1.00 0.00 O ATOM 537 CB CYS A 36 -6.729 -5.997 -4.033 1.00 0.00 C ATOM 538 SG CYS A 36 -5.165 -5.073 -3.858 1.00 0.00 S ATOM 0 H CYS A 36 -6.081 -4.058 -5.244 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.440 -6.494 -6.025 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.385 -5.769 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.527 -7.068 -3.999 1.00 0.00 H new ATOM 543 N GLY A 37 -9.149 -4.131 -4.551 1.00 0.00 N ATOM 544 CA GLY A 37 -10.513 -3.708 -4.312 1.00 0.00 C ATOM 545 C GLY A 37 -10.997 -4.084 -2.930 1.00 0.00 C ATOM 546 O GLY A 37 -12.153 -4.473 -2.750 1.00 0.00 O ATOM 0 H GLY A 37 -8.435 -3.454 -4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.583 -2.628 -4.438 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.167 -4.159 -5.059 1.00 0.00 H new ATOM 550 N ARG A 38 -10.109 -3.987 -1.956 1.00 0.00 N ATOM 551 CA ARG A 38 -10.451 -4.254 -0.571 1.00 0.00 C ATOM 552 C ARG A 38 -10.663 -2.943 0.159 1.00 0.00 C ATOM 553 O ARG A 38 -10.381 -1.874 -0.383 1.00 0.00 O ATOM 554 CB ARG A 38 -9.335 -5.035 0.099 1.00 0.00 C ATOM 555 CG ARG A 38 -8.865 -6.216 -0.719 1.00 0.00 C ATOM 556 CD ARG A 38 -8.442 -7.352 0.173 1.00 0.00 C ATOM 557 NE ARG A 38 -7.045 -7.710 -0.049 1.00 0.00 N ATOM 558 CZ ARG A 38 -6.631 -8.923 -0.388 1.00 0.00 C ATOM 559 NH1 ARG A 38 -7.498 -9.929 -0.460 1.00 0.00 N ATOM 560 NH2 ARG A 38 -5.346 -9.130 -0.640 1.00 0.00 N ATOM 0 H ARG A 38 -9.135 -3.722 -2.102 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.367 -4.843 -0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.492 -4.369 0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.679 -5.388 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.665 -6.547 -1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.031 -5.916 -1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.586 -7.071 1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.076 -8.219 -0.014 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.342 -6.980 0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.484 -9.768 -0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.177 -10.861 -0.721 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.682 -8.358 -0.573 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.021 -10.061 -0.901 1.00 0.00 H new ATOM 574 N GLU A 39 -11.169 -3.013 1.377 1.00 0.00 N ATOM 575 CA GLU A 39 -11.255 -1.833 2.214 1.00 0.00 C ATOM 576 C GLU A 39 -9.987 -1.731 3.048 1.00 0.00 C ATOM 577 O GLU A 39 -9.378 -2.753 3.369 1.00 0.00 O ATOM 578 CB GLU A 39 -12.488 -1.892 3.119 1.00 0.00 C ATOM 579 CG GLU A 39 -13.800 -1.880 2.352 1.00 0.00 C ATOM 580 CD GLU A 39 -14.309 -0.479 2.085 1.00 0.00 C ATOM 581 OE1 GLU A 39 -13.816 0.173 1.139 1.00 0.00 O ATOM 582 OE2 GLU A 39 -15.201 -0.016 2.828 1.00 0.00 O ATOM 0 H GLU A 39 -11.524 -3.868 1.805 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.353 -0.950 1.582 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.440 -2.795 3.728 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.468 -1.044 3.804 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.666 -2.400 1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.551 -2.433 2.916 1.00 0.00 H new ATOM 589 N LYS A 40 -9.581 -0.511 3.375 1.00 0.00 N ATOM 590 CA LYS A 40 -8.369 -0.291 4.156 1.00 0.00 C ATOM 591 C LYS A 40 -8.435 -1.026 5.493 1.00 0.00 C ATOM 592 O LYS A 40 -9.117 -0.594 6.425 1.00 0.00 O ATOM 593 CB LYS A 40 -8.145 1.205 4.386 1.00 0.00 C ATOM 594 CG LYS A 40 -6.739 1.538 4.856 1.00 0.00 C ATOM 595 CD LYS A 40 -6.383 2.990 4.578 1.00 0.00 C ATOM 596 CE LYS A 40 -6.413 3.832 5.846 1.00 0.00 C ATOM 597 NZ LYS A 40 -6.013 3.057 7.054 1.00 0.00 N ATOM 0 H LYS A 40 -10.073 0.343 3.112 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.528 -0.690 3.589 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.347 1.742 3.459 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.862 1.563 5.125 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.656 1.341 5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.024 0.885 4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.390 3.042 4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.082 3.403 3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.745 4.685 5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.417 4.231 5.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.787 3.713 7.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.796 2.437 7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.177 2.479 6.835 1.00 0.00 H new ATOM 611 N THR A 41 -7.743 -2.151 5.566 1.00 0.00 N ATOM 612 CA THR A 41 -7.671 -2.938 6.780 1.00 0.00 C ATOM 613 C THR A 41 -6.890 -2.201 7.861 1.00 0.00 C ATOM 614 O THR A 41 -5.665 -2.097 7.797 1.00 0.00 O ATOM 615 CB THR A 41 -7.010 -4.294 6.496 1.00 0.00 C ATOM 616 OG1 THR A 41 -6.844 -4.462 5.081 1.00 0.00 O ATOM 617 CG2 THR A 41 -7.851 -5.430 7.038 1.00 0.00 C ATOM 0 H THR A 41 -7.217 -2.542 4.785 1.00 0.00 H new ATOM 0 HA THR A 41 -8.688 -3.101 7.137 1.00 0.00 H new ATOM 0 HB THR A 41 -6.039 -4.312 6.991 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.420 -5.327 4.902 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.361 -6.380 6.824 1.00 0.00 H new ATOM 0 HG22 THR A 41 -7.966 -5.316 8.116 1.00 0.00 H new ATOM 0 HG23 THR A 41 -8.833 -5.414 6.565 1.00 0.00 H new ATOM 625 N THR A 42 -7.612 -1.675 8.841 1.00 0.00 N ATOM 626 CA THR A 42 -6.999 -0.953 9.940 1.00 0.00 C ATOM 627 C THR A 42 -7.614 -1.390 11.264 1.00 0.00 C ATOM 628 O THR A 42 -8.755 -1.047 11.574 1.00 0.00 O ATOM 629 CB THR A 42 -7.153 0.573 9.774 1.00 0.00 C ATOM 630 OG1 THR A 42 -7.389 0.894 8.394 1.00 0.00 O ATOM 631 CG2 THR A 42 -5.907 1.297 10.261 1.00 0.00 C ATOM 0 H THR A 42 -8.629 -1.737 8.894 1.00 0.00 H new ATOM 0 HA THR A 42 -5.935 -1.188 9.936 1.00 0.00 H new ATOM 0 HB THR A 42 -8.003 0.899 10.374 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.169 1.484 8.324 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.038 2.372 10.134 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.745 1.073 11.315 1.00 0.00 H new ATOM 0 HG23 THR A 42 -5.044 0.966 9.683 1.00 0.00 H new ATOM 639 N GLY A 43 -6.856 -2.157 12.031 1.00 0.00 N ATOM 640 CA GLY A 43 -7.355 -2.690 13.281 1.00 0.00 C ATOM 641 C GLY A 43 -6.639 -3.968 13.672 1.00 0.00 C ATOM 642 O GLY A 43 -5.818 -3.962 14.590 1.00 0.00 O ATOM 0 H GLY A 43 -5.897 -2.422 11.808 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -7.230 -1.947 14.069 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.424 -2.884 13.193 1.00 0.00 H new ATOM 646 N PRO A 44 -6.935 -5.089 12.995 1.00 0.00 N ATOM 647 CA PRO A 44 -6.261 -6.367 13.237 1.00 0.00 C ATOM 648 C PRO A 44 -4.812 -6.344 12.760 1.00 0.00 C ATOM 649 O PRO A 44 -4.507 -5.803 11.694 1.00 0.00 O ATOM 650 CB PRO A 44 -7.078 -7.381 12.422 1.00 0.00 C ATOM 651 CG PRO A 44 -8.323 -6.661 12.020 1.00 0.00 C ATOM 652 CD PRO A 44 -7.955 -5.209 11.948 1.00 0.00 C ATOM 0 HA PRO A 44 -6.217 -6.607 14.299 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -6.522 -7.721 11.548 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -7.310 -8.265 13.016 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.688 -7.019 11.057 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.121 -6.826 12.744 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.564 -4.937 10.967 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.812 -4.563 12.140 1.00 0.00 H new ATOM 660 N ILE A 45 -3.926 -6.923 13.550 1.00 0.00 N ATOM 661 CA ILE A 45 -2.512 -6.969 13.214 1.00 0.00 C ATOM 662 C ILE A 45 -2.020 -8.411 13.247 1.00 0.00 C ATOM 663 O ILE A 45 -1.039 -8.739 12.543 1.00 0.00 O ATOM 664 CB ILE A 45 -1.675 -6.093 14.182 1.00 0.00 C ATOM 665 CG1 ILE A 45 -0.238 -5.947 13.676 1.00 0.00 C ATOM 666 CG2 ILE A 45 -1.688 -6.673 15.589 1.00 0.00 C ATOM 667 CD1 ILE A 45 0.011 -4.652 12.935 1.00 0.00 C ATOM 668 OXT ILE A 45 -2.637 -9.220 13.970 1.00 0.00 O ATOM 0 H ILE A 45 -4.162 -7.371 14.435 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.386 -6.568 12.208 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.130 -5.103 14.217 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.445 -6.009 14.523 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.006 -6.784 13.017 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.094 -6.041 16.249 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -2.714 -6.717 15.955 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -1.266 -7.678 15.572 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.049 -4.615 12.605 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.648 -4.596 12.068 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.189 -3.810 13.597 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -5.068 -4.224 -1.758 1.00 0.00 ZN