USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 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 Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0148) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0838 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.15 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.44) USER MOD Single : A 11 SER OG : rot 79:sc= 1.39 USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= 1.13 (180deg=0.446) USER MOD Single : A 21 LYS NZ :NH3+ -129:sc= 1.45 (180deg=-1.23!) USER MOD Single : A 24 ASN : amide:sc= -0.385 X(o=-0.38,f=-0.36) USER MOD Single : A 26 ASN : amide:sc= -0.776 K(o=-0.78,f=-1.3!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0219 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -135:sc= 0.723 (180deg=-0.114) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00419 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.854 -7.788 -11.432 1.00 0.00 N ATOM 2 CA GLY A 1 12.399 -6.905 -10.372 1.00 0.00 C ATOM 3 C GLY A 1 11.519 -6.868 -9.140 1.00 0.00 C ATOM 4 O GLY A 1 11.277 -5.796 -8.581 1.00 0.00 O ATOM 0 H1 GLY A 1 12.446 -7.714 -12.284 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.852 -8.772 -11.097 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.882 -7.498 -11.660 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.395 -7.249 -10.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.510 -5.895 -10.766 1.00 0.00 H new ATOM 10 N SER A 2 11.045 -8.045 -8.723 1.00 0.00 N ATOM 11 CA SER A 2 10.189 -8.195 -7.544 1.00 0.00 C ATOM 12 C SER A 2 9.020 -7.201 -7.552 1.00 0.00 C ATOM 13 O SER A 2 8.071 -7.354 -8.325 1.00 0.00 O ATOM 14 CB SER A 2 11.019 -8.057 -6.263 1.00 0.00 C ATOM 15 OG SER A 2 12.411 -8.145 -6.536 1.00 0.00 O ATOM 0 H SER A 2 11.246 -8.926 -9.197 1.00 0.00 H new ATOM 0 HA SER A 2 9.756 -9.195 -7.575 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.800 -7.102 -5.787 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.735 -8.838 -5.557 1.00 0.00 H new ATOM 0 HG SER A 2 12.915 -8.052 -5.701 1.00 0.00 H new ATOM 21 N MET A 3 9.093 -6.184 -6.699 1.00 0.00 N ATOM 22 CA MET A 3 8.035 -5.188 -6.605 1.00 0.00 C ATOM 23 C MET A 3 8.595 -3.790 -6.847 1.00 0.00 C ATOM 24 O MET A 3 9.732 -3.494 -6.475 1.00 0.00 O ATOM 25 CB MET A 3 7.361 -5.247 -5.233 1.00 0.00 C ATOM 26 CG MET A 3 5.843 -5.180 -5.300 1.00 0.00 C ATOM 27 SD MET A 3 5.167 -3.816 -4.330 1.00 0.00 S ATOM 28 CE MET A 3 3.987 -3.127 -5.488 1.00 0.00 C ATOM 0 H MET A 3 9.875 -6.029 -6.063 1.00 0.00 H new ATOM 0 HA MET A 3 7.292 -5.409 -7.371 1.00 0.00 H new ATOM 0 HB2 MET A 3 7.654 -6.170 -4.732 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.727 -4.422 -4.621 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.533 -5.071 -6.339 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.425 -6.120 -4.940 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.486 -2.273 -5.032 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.508 -2.804 -6.389 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.248 -3.884 -5.748 1.00 0.00 H new ATOM 38 N SER A 4 7.792 -2.936 -7.462 1.00 0.00 N ATOM 39 CA SER A 4 8.208 -1.577 -7.781 1.00 0.00 C ATOM 40 C SER A 4 7.949 -0.632 -6.605 1.00 0.00 C ATOM 41 O SER A 4 7.376 0.442 -6.774 1.00 0.00 O ATOM 42 CB SER A 4 7.450 -1.106 -9.022 1.00 0.00 C ATOM 43 OG SER A 4 6.431 -2.035 -9.373 1.00 0.00 O ATOM 0 H SER A 4 6.841 -3.162 -7.753 1.00 0.00 H new ATOM 0 HA SER A 4 9.280 -1.569 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.008 -0.128 -8.834 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.144 -0.988 -9.855 1.00 0.00 H new ATOM 0 HG SER A 4 5.956 -1.715 -10.168 1.00 0.00 H new ATOM 49 N THR A 5 8.384 -1.035 -5.417 1.00 0.00 N ATOM 50 CA THR A 5 8.148 -0.257 -4.208 1.00 0.00 C ATOM 51 C THR A 5 8.923 1.063 -4.229 1.00 0.00 C ATOM 52 O THR A 5 8.339 2.140 -4.128 1.00 0.00 O ATOM 53 CB THR A 5 8.539 -1.066 -2.961 1.00 0.00 C ATOM 54 OG1 THR A 5 8.918 -2.400 -3.348 1.00 0.00 O ATOM 55 CG2 THR A 5 7.386 -1.124 -1.972 1.00 0.00 C ATOM 0 H THR A 5 8.904 -1.899 -5.266 1.00 0.00 H new ATOM 0 HA THR A 5 7.083 -0.028 -4.171 1.00 0.00 H new ATOM 0 HB THR A 5 9.382 -0.573 -2.478 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.168 -2.913 -2.551 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.686 -1.702 -1.097 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.119 -0.113 -1.665 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.526 -1.599 -2.443 1.00 0.00 H new ATOM 63 N LYS A 6 10.236 0.974 -4.388 1.00 0.00 N ATOM 64 CA LYS A 6 11.082 2.162 -4.399 1.00 0.00 C ATOM 65 C LYS A 6 11.284 2.666 -5.823 1.00 0.00 C ATOM 66 O LYS A 6 12.280 3.325 -6.129 1.00 0.00 O ATOM 67 CB LYS A 6 12.435 1.866 -3.745 1.00 0.00 C ATOM 68 CG LYS A 6 12.824 2.875 -2.676 1.00 0.00 C ATOM 69 CD LYS A 6 14.186 3.491 -2.958 1.00 0.00 C ATOM 70 CE LYS A 6 14.086 4.992 -3.194 1.00 0.00 C ATOM 71 NZ LYS A 6 15.265 5.518 -3.931 1.00 0.00 N ATOM 0 H LYS A 6 10.739 0.095 -4.511 1.00 0.00 H new ATOM 0 HA LYS A 6 10.581 2.941 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 6 12.405 0.871 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.206 1.849 -4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 6 12.071 3.662 -2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.839 2.386 -1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 6 14.854 3.298 -2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 6 14.628 3.013 -3.833 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.179 5.211 -3.757 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.998 5.505 -2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 15.158 6.543 -4.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.129 5.332 -3.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.334 5.048 -4.856 1.00 0.00 H new ATOM 85 N ASN A 7 10.332 2.353 -6.694 1.00 0.00 N ATOM 86 CA ASN A 7 10.406 2.777 -8.087 1.00 0.00 C ATOM 87 C ASN A 7 10.000 4.234 -8.212 1.00 0.00 C ATOM 88 O ASN A 7 10.376 4.928 -9.156 1.00 0.00 O ATOM 89 CB ASN A 7 9.506 1.907 -8.961 1.00 0.00 C ATOM 90 CG ASN A 7 10.233 1.353 -10.170 1.00 0.00 C ATOM 91 OD1 ASN A 7 11.374 0.902 -10.070 1.00 0.00 O ATOM 92 ND2 ASN A 7 9.576 1.373 -11.317 1.00 0.00 N ATOM 0 H ASN A 7 9.502 1.808 -6.461 1.00 0.00 H new ATOM 0 HA ASN A 7 11.435 2.664 -8.428 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.115 1.082 -8.366 1.00 0.00 H new ATOM 0 HB3 ASN A 7 8.650 2.494 -9.293 1.00 0.00 H new ATOM 0 HD21 ASN A 7 10.014 1.006 -12.162 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.631 1.756 -11.357 1.00 0.00 H new ATOM 99 N PHE A 8 9.231 4.680 -7.238 1.00 0.00 N ATOM 100 CA PHE A 8 8.789 6.057 -7.156 1.00 0.00 C ATOM 101 C PHE A 8 8.935 6.544 -5.723 1.00 0.00 C ATOM 102 O PHE A 8 9.688 5.968 -4.938 1.00 0.00 O ATOM 103 CB PHE A 8 7.332 6.197 -7.623 1.00 0.00 C ATOM 104 CG PHE A 8 6.544 4.921 -7.575 1.00 0.00 C ATOM 105 CD1 PHE A 8 6.102 4.407 -6.368 1.00 0.00 C ATOM 106 CD2 PHE A 8 6.245 4.238 -8.742 1.00 0.00 C ATOM 107 CE1 PHE A 8 5.375 3.236 -6.325 1.00 0.00 C ATOM 108 CE2 PHE A 8 5.520 3.065 -8.706 1.00 0.00 C ATOM 109 CZ PHE A 8 5.084 2.561 -7.496 1.00 0.00 C ATOM 0 H PHE A 8 8.893 4.092 -6.476 1.00 0.00 H new ATOM 0 HA PHE A 8 9.408 6.667 -7.814 1.00 0.00 H new ATOM 0 HB2 PHE A 8 6.834 6.942 -7.003 1.00 0.00 H new ATOM 0 HB3 PHE A 8 7.325 6.577 -8.645 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.329 4.929 -5.450 1.00 0.00 H new ATOM 0 HD2 PHE A 8 6.583 4.628 -9.691 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.033 2.847 -5.377 1.00 0.00 H new ATOM 0 HE2 PHE A 8 5.293 2.541 -9.623 1.00 0.00 H new ATOM 0 HZ PHE A 8 4.517 1.642 -7.465 1.00 0.00 H new ATOM 119 N ARG A 9 8.229 7.603 -5.391 1.00 0.00 N ATOM 120 CA ARG A 9 8.277 8.152 -4.044 1.00 0.00 C ATOM 121 C ARG A 9 7.052 7.730 -3.239 1.00 0.00 C ATOM 122 O ARG A 9 5.915 7.986 -3.639 1.00 0.00 O ATOM 123 CB ARG A 9 8.377 9.682 -4.081 1.00 0.00 C ATOM 124 CG ARG A 9 7.720 10.317 -5.295 1.00 0.00 C ATOM 125 CD ARG A 9 6.392 10.967 -4.940 1.00 0.00 C ATOM 126 NE ARG A 9 5.696 11.473 -6.121 1.00 0.00 N ATOM 127 CZ ARG A 9 4.366 11.543 -6.233 1.00 0.00 C ATOM 128 NH1 ARG A 9 3.590 11.147 -5.230 1.00 0.00 N ATOM 129 NH2 ARG A 9 3.822 12.017 -7.348 1.00 0.00 N ATOM 0 H ARG A 9 7.614 8.104 -6.032 1.00 0.00 H new ATOM 0 HA ARG A 9 9.167 7.755 -3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.918 10.087 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.429 9.967 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.389 11.065 -5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.561 9.558 -6.061 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.759 10.242 -4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.565 11.786 -4.242 1.00 0.00 H new ATOM 0 HE ARG A 9 6.260 11.793 -6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.009 10.789 -4.372 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.575 11.201 -5.318 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.419 12.326 -8.115 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.807 12.072 -7.437 1.00 0.00 H new ATOM 143 N VAL A 10 7.282 7.075 -2.111 1.00 0.00 N ATOM 144 CA VAL A 10 6.207 6.777 -1.179 1.00 0.00 C ATOM 145 C VAL A 10 6.044 7.958 -0.231 1.00 0.00 C ATOM 146 O VAL A 10 6.577 7.962 0.880 1.00 0.00 O ATOM 147 CB VAL A 10 6.480 5.488 -0.371 1.00 0.00 C ATOM 148 CG1 VAL A 10 5.218 5.024 0.342 1.00 0.00 C ATOM 149 CG2 VAL A 10 7.023 4.387 -1.273 1.00 0.00 C ATOM 0 H VAL A 10 8.201 6.741 -1.820 1.00 0.00 H new ATOM 0 HA VAL A 10 5.293 6.612 -1.749 1.00 0.00 H new ATOM 0 HB VAL A 10 7.236 5.713 0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.431 4.115 0.905 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.879 5.803 1.025 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.439 4.821 -0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.207 3.490 -0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 10 6.295 4.164 -2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.955 4.718 -1.730 1.00 0.00 H new ATOM 159 N SER A 11 5.338 8.974 -0.699 1.00 0.00 N ATOM 160 CA SER A 11 5.250 10.242 0.004 1.00 0.00 C ATOM 161 C SER A 11 4.192 10.221 1.114 1.00 0.00 C ATOM 162 O SER A 11 4.090 9.260 1.876 1.00 0.00 O ATOM 163 CB SER A 11 4.961 11.352 -1.008 1.00 0.00 C ATOM 164 OG SER A 11 4.625 10.808 -2.275 1.00 0.00 O ATOM 0 H SER A 11 4.812 8.943 -1.573 1.00 0.00 H new ATOM 0 HA SER A 11 6.204 10.430 0.496 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.143 11.975 -0.647 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.834 11.997 -1.105 1.00 0.00 H new ATOM 0 HG SER A 11 3.693 10.506 -2.264 1.00 0.00 H new ATOM 170 N ASP A 12 3.408 11.289 1.187 1.00 0.00 N ATOM 171 CA ASP A 12 2.477 11.503 2.291 1.00 0.00 C ATOM 172 C ASP A 12 1.259 10.597 2.193 1.00 0.00 C ATOM 173 O ASP A 12 1.078 9.684 3.003 1.00 0.00 O ATOM 174 CB ASP A 12 2.026 12.964 2.311 1.00 0.00 C ATOM 175 CG ASP A 12 1.950 13.530 3.710 1.00 0.00 C ATOM 176 OD1 ASP A 12 3.015 13.767 4.317 1.00 0.00 O ATOM 177 OD2 ASP A 12 0.828 13.757 4.209 1.00 0.00 O ATOM 0 H ASP A 12 3.398 12.030 0.486 1.00 0.00 H new ATOM 0 HA ASP A 12 3.001 11.259 3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.718 13.562 1.718 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.048 13.045 1.837 1.00 0.00 H new ATOM 182 N GLY A 13 0.433 10.852 1.186 1.00 0.00 N ATOM 183 CA GLY A 13 -0.827 10.146 1.061 1.00 0.00 C ATOM 184 C GLY A 13 -0.679 8.800 0.397 1.00 0.00 C ATOM 185 O GLY A 13 -1.602 7.995 0.408 1.00 0.00 O ATOM 0 H GLY A 13 0.614 11.537 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.263 10.012 2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.524 10.755 0.486 1.00 0.00 H new ATOM 189 N ASP A 14 0.482 8.561 -0.186 1.00 0.00 N ATOM 190 CA ASP A 14 0.750 7.297 -0.857 1.00 0.00 C ATOM 191 C ASP A 14 0.859 6.174 0.162 1.00 0.00 C ATOM 192 O ASP A 14 1.884 6.026 0.834 1.00 0.00 O ATOM 193 CB ASP A 14 2.041 7.368 -1.680 1.00 0.00 C ATOM 194 CG ASP A 14 2.121 8.593 -2.571 1.00 0.00 C ATOM 195 OD1 ASP A 14 2.312 9.709 -2.040 1.00 0.00 O ATOM 196 OD2 ASP A 14 2.018 8.451 -3.808 1.00 0.00 O ATOM 0 H ASP A 14 1.256 9.225 -0.210 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.081 7.097 -1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.895 7.364 -1.003 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.119 6.473 -2.297 1.00 0.00 H new ATOM 201 N TRP A 15 -0.201 5.395 0.291 1.00 0.00 N ATOM 202 CA TRP A 15 -0.202 4.274 1.210 1.00 0.00 C ATOM 203 C TRP A 15 -0.139 2.965 0.449 1.00 0.00 C ATOM 204 O TRP A 15 -0.328 2.932 -0.770 1.00 0.00 O ATOM 205 CB TRP A 15 -1.431 4.296 2.135 1.00 0.00 C ATOM 206 CG TRP A 15 -2.769 4.374 1.443 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.384 5.499 0.983 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.671 3.289 1.166 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.612 5.185 0.452 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.810 3.835 0.547 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.627 1.908 1.382 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.892 3.049 0.146 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.697 1.131 0.981 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.817 1.703 0.371 1.00 0.00 C ATOM 0 H TRP A 15 -1.070 5.519 -0.229 1.00 0.00 H new ATOM 0 HA TRP A 15 0.685 4.363 1.837 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.414 3.398 2.753 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.341 5.148 2.809 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.967 6.494 1.029 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.271 5.852 0.051 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.769 1.455 1.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.758 3.489 -0.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.667 0.063 1.142 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.639 1.069 0.072 1.00 0.00 H new ATOM 225 N ILE A 16 0.156 1.900 1.169 1.00 0.00 N ATOM 226 CA ILE A 16 0.165 0.578 0.592 1.00 0.00 C ATOM 227 C ILE A 16 -1.055 -0.198 1.065 1.00 0.00 C ATOM 228 O ILE A 16 -1.570 0.054 2.167 1.00 0.00 O ATOM 229 CB ILE A 16 1.448 -0.197 0.955 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.644 -0.246 2.473 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.653 0.440 0.282 1.00 0.00 C ATOM 232 CD1 ILE A 16 1.655 -1.650 3.039 1.00 0.00 C ATOM 0 H ILE A 16 0.393 1.930 2.161 1.00 0.00 H new ATOM 0 HA ILE A 16 0.138 0.688 -0.492 1.00 0.00 H new ATOM 0 HB ILE A 16 1.346 -1.221 0.595 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.584 0.246 2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.848 0.323 2.952 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.553 -0.116 0.546 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.518 0.421 -0.799 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.753 1.473 0.617 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.798 -1.606 4.119 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.706 -2.139 2.818 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.469 -2.218 2.588 1.00 0.00 H new ATOM 243 N CYS A 17 -1.508 -1.112 0.216 1.00 0.00 N ATOM 244 CA CYS A 17 -2.689 -1.929 0.461 1.00 0.00 C ATOM 245 C CYS A 17 -2.792 -2.430 1.910 1.00 0.00 C ATOM 246 O CYS A 17 -1.784 -2.651 2.586 1.00 0.00 O ATOM 247 CB CYS A 17 -2.670 -3.109 -0.496 1.00 0.00 C ATOM 248 SG CYS A 17 -3.109 -2.700 -2.212 1.00 0.00 S ATOM 0 H CYS A 17 -1.057 -1.309 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.564 -1.302 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.674 -3.552 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.361 -3.868 -0.129 1.00 0.00 H new ATOM 253 N PRO A 18 -4.035 -2.630 2.387 1.00 0.00 N ATOM 254 CA PRO A 18 -4.316 -2.991 3.781 1.00 0.00 C ATOM 255 C PRO A 18 -3.656 -4.297 4.226 1.00 0.00 C ATOM 256 O PRO A 18 -3.302 -4.456 5.399 1.00 0.00 O ATOM 257 CB PRO A 18 -5.838 -3.148 3.823 1.00 0.00 C ATOM 258 CG PRO A 18 -6.347 -2.429 2.627 1.00 0.00 C ATOM 259 CD PRO A 18 -5.268 -2.520 1.590 1.00 0.00 C ATOM 0 HA PRO A 18 -3.919 -2.232 4.456 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.124 -4.199 3.800 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.250 -2.726 4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.272 -2.880 2.267 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.571 -1.389 2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.406 -3.386 0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.254 -1.640 0.947 1.00 0.00 H new ATOM 267 N ASP A 19 -3.488 -5.227 3.298 1.00 0.00 N ATOM 268 CA ASP A 19 -2.995 -6.555 3.644 1.00 0.00 C ATOM 269 C ASP A 19 -1.635 -6.823 3.021 1.00 0.00 C ATOM 270 O ASP A 19 -1.186 -6.091 2.139 1.00 0.00 O ATOM 271 CB ASP A 19 -3.988 -7.632 3.202 1.00 0.00 C ATOM 272 CG ASP A 19 -3.989 -8.829 4.133 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.930 -9.477 4.284 1.00 0.00 O ATOM 274 OD2 ASP A 19 -5.047 -9.121 4.725 1.00 0.00 O ATOM 0 H ASP A 19 -3.684 -5.090 2.306 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.888 -6.590 4.728 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.990 -7.205 3.161 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.740 -7.960 2.192 1.00 0.00 H new ATOM 279 N LYS A 20 -0.995 -7.892 3.475 1.00 0.00 N ATOM 280 CA LYS A 20 0.310 -8.289 2.971 1.00 0.00 C ATOM 281 C LYS A 20 0.146 -8.978 1.627 1.00 0.00 C ATOM 282 O LYS A 20 0.966 -8.813 0.725 1.00 0.00 O ATOM 283 CB LYS A 20 1.004 -9.231 3.959 1.00 0.00 C ATOM 284 CG LYS A 20 0.691 -8.931 5.415 1.00 0.00 C ATOM 285 CD LYS A 20 -0.111 -10.048 6.058 1.00 0.00 C ATOM 286 CE LYS A 20 -1.009 -9.522 7.165 1.00 0.00 C ATOM 287 NZ LYS A 20 -2.443 -9.777 6.885 1.00 0.00 N ATOM 0 H LYS A 20 -1.365 -8.506 4.201 1.00 0.00 H new ATOM 0 HA LYS A 20 0.928 -7.399 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.709 -10.257 3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.082 -9.170 3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.621 -8.787 5.965 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.133 -7.997 5.482 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.718 -10.544 5.301 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.568 -10.798 6.464 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.735 -9.993 8.109 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.848 -8.451 7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.005 -8.950 7.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.573 -9.950 5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.758 -10.611 7.421 1.00 0.00 H new ATOM 301 N LYS A 21 -0.938 -9.745 1.498 1.00 0.00 N ATOM 302 CA LYS A 21 -1.272 -10.396 0.233 1.00 0.00 C ATOM 303 C LYS A 21 -1.546 -9.342 -0.829 1.00 0.00 C ATOM 304 O LYS A 21 -1.285 -9.545 -2.016 1.00 0.00 O ATOM 305 CB LYS A 21 -2.493 -11.315 0.400 1.00 0.00 C ATOM 306 CG LYS A 21 -3.762 -10.596 0.849 1.00 0.00 C ATOM 307 CD LYS A 21 -4.860 -10.680 -0.204 1.00 0.00 C ATOM 308 CE LYS A 21 -5.683 -9.400 -0.266 1.00 0.00 C ATOM 309 NZ LYS A 21 -5.444 -8.644 -1.525 1.00 0.00 N ATOM 0 H LYS A 21 -1.598 -9.930 2.254 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.427 -11.009 -0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.689 -11.816 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.253 -12.091 1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.118 -11.034 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.534 -9.550 1.055 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.414 -10.873 -1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.514 -11.523 0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.742 -9.646 -0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.437 -8.769 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.220 -7.654 -1.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.647 -9.070 -2.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.297 -8.679 -2.118 1.00 0.00 H new ATOM 323 N CYS A 22 -2.047 -8.203 -0.372 1.00 0.00 N ATOM 324 CA CYS A 22 -2.328 -7.073 -1.222 1.00 0.00 C ATOM 325 C CYS A 22 -1.011 -6.366 -1.557 1.00 0.00 C ATOM 326 O CYS A 22 -0.382 -6.644 -2.581 1.00 0.00 O ATOM 327 CB CYS A 22 -3.283 -6.142 -0.463 1.00 0.00 C ATOM 328 SG CYS A 22 -4.890 -5.826 -1.261 1.00 0.00 S ATOM 0 H CYS A 22 -2.269 -8.044 0.611 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.795 -7.380 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.467 -6.568 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.782 -5.186 -0.309 1.00 0.00 H new ATOM 333 N GLY A 23 -0.587 -5.501 -0.646 1.00 0.00 N ATOM 334 CA GLY A 23 0.686 -4.801 -0.765 1.00 0.00 C ATOM 335 C GLY A 23 0.896 -4.091 -2.096 1.00 0.00 C ATOM 336 O GLY A 23 1.999 -4.122 -2.649 1.00 0.00 O ATOM 0 H GLY A 23 -1.114 -5.265 0.195 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.759 -4.068 0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.495 -5.517 -0.618 1.00 0.00 H new ATOM 340 N ASN A 24 -0.145 -3.464 -2.618 1.00 0.00 N ATOM 341 CA ASN A 24 -0.047 -2.692 -3.844 1.00 0.00 C ATOM 342 C ASN A 24 0.052 -1.204 -3.516 1.00 0.00 C ATOM 343 O ASN A 24 -0.327 -0.779 -2.428 1.00 0.00 O ATOM 344 CB ASN A 24 -1.276 -2.980 -4.712 1.00 0.00 C ATOM 345 CG ASN A 24 -1.505 -1.962 -5.812 1.00 0.00 C ATOM 346 OD1 ASN A 24 -0.826 -1.957 -6.839 1.00 0.00 O ATOM 347 ND2 ASN A 24 -2.461 -1.077 -5.585 1.00 0.00 N ATOM 0 H ASN A 24 -1.078 -3.476 -2.205 1.00 0.00 H new ATOM 0 HA ASN A 24 0.851 -2.976 -4.393 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.168 -3.967 -5.161 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.159 -3.015 -4.074 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.660 -0.353 -6.275 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.999 -1.118 -4.720 1.00 0.00 H new ATOM 354 N VAL A 25 0.581 -0.420 -4.444 1.00 0.00 N ATOM 355 CA VAL A 25 0.675 1.020 -4.260 1.00 0.00 C ATOM 356 C VAL A 25 -0.605 1.705 -4.728 1.00 0.00 C ATOM 357 O VAL A 25 -1.013 1.577 -5.886 1.00 0.00 O ATOM 358 CB VAL A 25 1.887 1.611 -5.009 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.139 1.483 -4.155 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.086 0.928 -6.354 1.00 0.00 C ATOM 0 H VAL A 25 0.952 -0.757 -5.332 1.00 0.00 H new ATOM 0 HA VAL A 25 0.812 1.203 -3.194 1.00 0.00 H new ATOM 0 HB VAL A 25 1.693 2.667 -5.197 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.990 1.903 -4.692 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.998 2.023 -3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.328 0.431 -3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.947 1.365 -6.860 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.258 -0.137 -6.199 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.196 1.067 -6.968 1.00 0.00 H new ATOM 370 N ASN A 26 -1.251 2.412 -3.818 1.00 0.00 N ATOM 371 CA ASN A 26 -2.518 3.066 -4.116 1.00 0.00 C ATOM 372 C ASN A 26 -2.313 4.560 -4.319 1.00 0.00 C ATOM 373 O ASN A 26 -1.196 5.060 -4.192 1.00 0.00 O ATOM 374 CB ASN A 26 -3.524 2.802 -2.991 1.00 0.00 C ATOM 375 CG ASN A 26 -3.343 1.429 -2.368 1.00 0.00 C ATOM 376 OD1 ASN A 26 -2.535 1.252 -1.465 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.098 0.449 -2.843 1.00 0.00 N ATOM 0 H ASN A 26 -0.920 2.550 -2.863 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.918 2.652 -5.042 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.414 3.566 -2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.537 2.890 -3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.017 -0.491 -2.455 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.760 0.635 -3.596 1.00 0.00 H new ATOM 384 N PHE A 27 -3.394 5.257 -4.649 1.00 0.00 N ATOM 385 CA PHE A 27 -3.339 6.691 -4.946 1.00 0.00 C ATOM 386 C PHE A 27 -2.877 7.505 -3.730 1.00 0.00 C ATOM 387 O PHE A 27 -1.682 7.693 -3.516 1.00 0.00 O ATOM 388 CB PHE A 27 -4.720 7.169 -5.422 1.00 0.00 C ATOM 389 CG PHE A 27 -4.755 8.597 -5.895 1.00 0.00 C ATOM 390 CD1 PHE A 27 -3.810 9.073 -6.791 1.00 0.00 C ATOM 391 CD2 PHE A 27 -5.742 9.460 -5.449 1.00 0.00 C ATOM 392 CE1 PHE A 27 -3.849 10.383 -7.229 1.00 0.00 C ATOM 393 CE2 PHE A 27 -5.784 10.771 -5.883 1.00 0.00 C ATOM 394 CZ PHE A 27 -4.839 11.232 -6.775 1.00 0.00 C ATOM 0 H PHE A 27 -4.328 4.852 -4.719 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.606 6.849 -5.737 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.055 6.522 -6.233 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.433 7.052 -4.606 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.035 8.413 -7.151 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.488 9.104 -4.754 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.106 10.742 -7.926 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -6.557 11.434 -5.524 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.873 12.255 -7.118 1.00 0.00 H new ATOM 404 N ALA A 28 -3.830 7.993 -2.949 1.00 0.00 N ATOM 405 CA ALA A 28 -3.526 8.790 -1.771 1.00 0.00 C ATOM 406 C ALA A 28 -4.744 8.859 -0.870 1.00 0.00 C ATOM 407 O ALA A 28 -4.855 8.111 0.093 1.00 0.00 O ATOM 408 CB ALA A 28 -3.072 10.188 -2.170 1.00 0.00 C ATOM 0 H ALA A 28 -4.827 7.849 -3.112 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.710 8.316 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.850 10.768 -1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.177 10.117 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.864 10.681 -2.734 1.00 0.00 H new ATOM 414 N ARG A 29 -5.681 9.728 -1.212 1.00 0.00 N ATOM 415 CA ARG A 29 -6.921 9.840 -0.464 1.00 0.00 C ATOM 416 C ARG A 29 -7.933 8.807 -0.946 1.00 0.00 C ATOM 417 O ARG A 29 -9.119 9.096 -1.112 1.00 0.00 O ATOM 418 CB ARG A 29 -7.474 11.256 -0.584 1.00 0.00 C ATOM 419 CG ARG A 29 -6.958 12.168 0.512 1.00 0.00 C ATOM 420 CD ARG A 29 -5.863 13.091 0.007 1.00 0.00 C ATOM 421 NE ARG A 29 -4.677 13.044 0.862 1.00 0.00 N ATOM 422 CZ ARG A 29 -3.437 13.261 0.430 1.00 0.00 C ATOM 423 NH1 ARG A 29 -3.211 13.508 -0.855 1.00 0.00 N ATOM 424 NH2 ARG A 29 -2.418 13.232 1.284 1.00 0.00 N ATOM 0 H ARG A 29 -5.606 10.367 -2.004 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.721 9.639 0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.203 11.669 -1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.563 11.223 -0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.781 12.763 0.908 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.575 11.566 1.336 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.590 12.809 -1.010 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.240 14.113 -0.036 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.809 12.832 1.851 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.989 13.532 -1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.259 13.674 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.586 13.043 2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.468 13.399 0.951 1.00 0.00 H new ATOM 438 N ARG A 30 -7.436 7.601 -1.175 1.00 0.00 N ATOM 439 CA ARG A 30 -8.258 6.475 -1.578 1.00 0.00 C ATOM 440 C ARG A 30 -8.707 5.704 -0.353 1.00 0.00 C ATOM 441 O ARG A 30 -7.930 5.515 0.580 1.00 0.00 O ATOM 442 CB ARG A 30 -7.462 5.546 -2.498 1.00 0.00 C ATOM 443 CG ARG A 30 -7.608 5.868 -3.969 1.00 0.00 C ATOM 444 CD ARG A 30 -7.984 4.631 -4.763 1.00 0.00 C ATOM 445 NE ARG A 30 -9.296 4.746 -5.386 1.00 0.00 N ATOM 446 CZ ARG A 30 -9.685 4.013 -6.424 1.00 0.00 C ATOM 447 NH1 ARG A 30 -8.853 3.142 -6.981 1.00 0.00 N ATOM 448 NH2 ARG A 30 -10.910 4.155 -6.903 1.00 0.00 N ATOM 0 H ARG A 30 -6.445 7.377 -1.085 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.130 6.850 -2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.407 5.599 -2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.784 4.519 -2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.370 6.636 -4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.672 6.278 -4.350 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.233 4.456 -5.534 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.973 3.763 -4.104 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.952 5.427 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.908 3.032 -6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.158 2.583 -7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.550 4.824 -6.476 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.214 3.595 -7.700 1.00 0.00 H new ATOM 462 N THR A 31 -9.954 5.276 -0.347 1.00 0.00 N ATOM 463 CA THR A 31 -10.470 4.487 0.753 1.00 0.00 C ATOM 464 C THR A 31 -10.225 3.003 0.517 1.00 0.00 C ATOM 465 O THR A 31 -10.012 2.243 1.461 1.00 0.00 O ATOM 466 CB THR A 31 -11.978 4.736 0.954 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.420 5.778 0.067 1.00 0.00 O ATOM 468 CG2 THR A 31 -12.276 5.132 2.392 1.00 0.00 C ATOM 0 H THR A 31 -10.627 5.461 -1.090 1.00 0.00 H new ATOM 0 HA THR A 31 -9.940 4.796 1.654 1.00 0.00 H new ATOM 0 HB THR A 31 -12.511 3.812 0.731 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.379 5.933 0.196 1.00 0.00 H new ATOM 0 HG21 THR A 31 -13.346 5.302 2.508 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.961 4.332 3.062 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.735 6.046 2.637 1.00 0.00 H new ATOM 476 N SER A 32 -10.234 2.598 -0.747 1.00 0.00 N ATOM 477 CA SER A 32 -10.111 1.190 -1.084 1.00 0.00 C ATOM 478 C SER A 32 -8.823 0.893 -1.839 1.00 0.00 C ATOM 479 O SER A 32 -8.200 1.791 -2.416 1.00 0.00 O ATOM 480 CB SER A 32 -11.321 0.736 -1.905 1.00 0.00 C ATOM 481 OG SER A 32 -12.413 1.630 -1.741 1.00 0.00 O ATOM 0 H SER A 32 -10.325 3.222 -1.549 1.00 0.00 H new ATOM 0 HA SER A 32 -10.077 0.632 -0.148 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.049 0.679 -2.959 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.618 -0.267 -1.597 1.00 0.00 H new ATOM 0 HG SER A 32 -13.173 1.320 -2.276 1.00 0.00 H new ATOM 487 N CYS A 33 -8.428 -0.378 -1.802 1.00 0.00 N ATOM 488 CA CYS A 33 -7.276 -0.862 -2.531 1.00 0.00 C ATOM 489 C CYS A 33 -7.465 -0.623 -4.023 1.00 0.00 C ATOM 490 O CYS A 33 -8.589 -0.474 -4.509 1.00 0.00 O ATOM 491 CB CYS A 33 -7.063 -2.353 -2.228 1.00 0.00 C ATOM 492 SG CYS A 33 -6.432 -3.349 -3.610 1.00 0.00 S ATOM 0 H CYS A 33 -8.906 -1.098 -1.260 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.387 -0.317 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.368 -2.441 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.011 -2.778 -1.900 1.00 0.00 H new ATOM 497 N ASP A 34 -6.364 -0.611 -4.746 1.00 0.00 N ATOM 498 CA ASP A 34 -6.378 -0.201 -6.136 1.00 0.00 C ATOM 499 C ASP A 34 -6.445 -1.396 -7.080 1.00 0.00 C ATOM 500 O ASP A 34 -6.855 -1.246 -8.228 1.00 0.00 O ATOM 501 CB ASP A 34 -5.128 0.623 -6.448 1.00 0.00 C ATOM 502 CG ASP A 34 -5.449 2.011 -6.958 1.00 0.00 C ATOM 503 OD1 ASP A 34 -6.309 2.684 -6.361 1.00 0.00 O ATOM 504 OD2 ASP A 34 -4.827 2.440 -7.952 1.00 0.00 O ATOM 0 H ASP A 34 -5.446 -0.881 -4.393 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.273 0.402 -6.291 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.519 0.704 -5.548 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.529 0.098 -7.192 1.00 0.00 H new ATOM 509 N ARG A 35 -6.048 -2.581 -6.615 1.00 0.00 N ATOM 510 CA ARG A 35 -5.862 -3.700 -7.537 1.00 0.00 C ATOM 511 C ARG A 35 -6.286 -5.065 -6.983 1.00 0.00 C ATOM 512 O ARG A 35 -6.721 -5.928 -7.749 1.00 0.00 O ATOM 513 CB ARG A 35 -4.388 -3.786 -7.952 1.00 0.00 C ATOM 514 CG ARG A 35 -3.923 -2.623 -8.806 1.00 0.00 C ATOM 515 CD ARG A 35 -2.775 -3.022 -9.718 1.00 0.00 C ATOM 516 NE ARG A 35 -2.130 -1.857 -10.323 1.00 0.00 N ATOM 517 CZ ARG A 35 -1.442 -1.895 -11.465 1.00 0.00 C ATOM 518 NH1 ARG A 35 -1.273 -3.045 -12.109 1.00 0.00 N ATOM 519 NH2 ARG A 35 -0.911 -0.783 -11.959 1.00 0.00 N ATOM 0 H ARG A 35 -5.854 -2.788 -5.635 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.515 -3.488 -8.383 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.770 -3.836 -7.055 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.228 -4.714 -8.501 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.755 -2.257 -9.407 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.608 -1.801 -8.163 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.039 -3.590 -9.148 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.147 -3.680 -10.503 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.211 -0.961 -9.842 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.670 -3.905 -11.730 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.746 -3.068 -12.982 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.029 0.102 -11.465 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.385 -0.813 -12.832 1.00 0.00 H new ATOM 533 N CYS A 36 -6.180 -5.280 -5.682 1.00 0.00 N ATOM 534 CA CYS A 36 -6.118 -6.651 -5.184 1.00 0.00 C ATOM 535 C CYS A 36 -7.051 -6.955 -4.005 1.00 0.00 C ATOM 536 O CYS A 36 -7.286 -8.126 -3.694 1.00 0.00 O ATOM 537 CB CYS A 36 -4.673 -6.948 -4.787 1.00 0.00 C ATOM 538 SG CYS A 36 -3.635 -5.451 -4.656 1.00 0.00 S ATOM 0 H CYS A 36 -6.136 -4.552 -4.969 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.465 -7.294 -5.993 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.667 -7.470 -3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.233 -7.623 -5.522 1.00 0.00 H new ATOM 543 N GLY A 37 -7.565 -5.939 -3.334 1.00 0.00 N ATOM 544 CA GLY A 37 -8.323 -6.198 -2.127 1.00 0.00 C ATOM 545 C GLY A 37 -9.555 -5.336 -1.960 1.00 0.00 C ATOM 546 O GLY A 37 -10.511 -5.446 -2.728 1.00 0.00 O ATOM 0 H GLY A 37 -7.475 -4.957 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.625 -7.245 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.672 -6.049 -1.266 1.00 0.00 H new ATOM 550 N ARG A 38 -9.516 -4.468 -0.963 1.00 0.00 N ATOM 551 CA ARG A 38 -10.704 -3.751 -0.505 1.00 0.00 C ATOM 552 C ARG A 38 -10.309 -2.501 0.277 1.00 0.00 C ATOM 553 O ARG A 38 -9.183 -2.031 0.163 1.00 0.00 O ATOM 554 CB ARG A 38 -11.557 -4.665 0.378 1.00 0.00 C ATOM 555 CG ARG A 38 -12.673 -5.369 -0.374 1.00 0.00 C ATOM 556 CD ARG A 38 -13.775 -4.400 -0.757 1.00 0.00 C ATOM 557 NE ARG A 38 -13.970 -4.341 -2.202 1.00 0.00 N ATOM 558 CZ ARG A 38 -14.538 -3.321 -2.840 1.00 0.00 C ATOM 559 NH1 ARG A 38 -14.952 -2.259 -2.160 1.00 0.00 N ATOM 560 NH2 ARG A 38 -14.694 -3.366 -4.159 1.00 0.00 N ATOM 0 H ARG A 38 -8.666 -4.238 -0.448 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.283 -3.448 -1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -10.913 -5.413 0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.990 -4.075 1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.270 -5.838 -1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.085 -6.166 0.245 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.706 -4.701 -0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.530 -3.406 -0.383 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.650 -5.133 -2.759 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.835 -2.224 -1.147 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.387 -1.478 -2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -14.378 -4.183 -4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.130 -2.584 -4.648 1.00 0.00 H new ATOM 574 N GLU A 39 -11.226 -1.980 1.088 1.00 0.00 N ATOM 575 CA GLU A 39 -10.979 -0.754 1.846 1.00 0.00 C ATOM 576 C GLU A 39 -9.861 -0.942 2.865 1.00 0.00 C ATOM 577 O GLU A 39 -9.671 -2.043 3.391 1.00 0.00 O ATOM 578 CB GLU A 39 -12.246 -0.295 2.555 1.00 0.00 C ATOM 579 CG GLU A 39 -12.926 0.880 1.870 1.00 0.00 C ATOM 580 CD GLU A 39 -14.409 0.944 2.149 1.00 0.00 C ATOM 581 OE1 GLU A 39 -14.983 -0.076 2.579 1.00 0.00 O ATOM 582 OE2 GLU A 39 -15.010 2.013 1.935 1.00 0.00 O ATOM 0 H GLU A 39 -12.149 -2.388 1.238 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.669 0.010 1.133 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.946 -1.129 2.610 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.000 -0.017 3.580 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -12.459 1.807 2.201 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.766 0.809 0.794 1.00 0.00 H new ATOM 589 N LYS A 40 -9.138 0.141 3.141 1.00 0.00 N ATOM 590 CA LYS A 40 -8.007 0.098 4.060 1.00 0.00 C ATOM 591 C LYS A 40 -8.471 -0.217 5.472 1.00 0.00 C ATOM 592 O LYS A 40 -9.076 0.617 6.146 1.00 0.00 O ATOM 593 CB LYS A 40 -7.220 1.409 4.052 1.00 0.00 C ATOM 594 CG LYS A 40 -5.718 1.188 4.016 1.00 0.00 C ATOM 595 CD LYS A 40 -4.997 1.902 5.151 1.00 0.00 C ATOM 596 CE LYS A 40 -3.491 1.938 4.918 1.00 0.00 C ATOM 597 NZ LYS A 40 -2.919 0.584 4.673 1.00 0.00 N ATOM 0 H LYS A 40 -9.317 1.061 2.739 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.345 -0.697 3.716 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.517 2.002 3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.477 1.988 4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.510 0.120 4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.325 1.539 3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.377 2.920 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.209 1.397 6.093 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.274 2.580 4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.003 2.384 5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.048 0.469 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.609 -0.141 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.701 0.477 3.662 1.00 0.00 H new ATOM 611 N THR A 41 -8.178 -1.428 5.901 1.00 0.00 N ATOM 612 CA THR A 41 -8.579 -1.903 7.207 1.00 0.00 C ATOM 613 C THR A 41 -7.628 -1.404 8.289 1.00 0.00 C ATOM 614 O THR A 41 -6.513 -0.959 7.995 1.00 0.00 O ATOM 615 CB THR A 41 -8.598 -3.438 7.211 1.00 0.00 C ATOM 616 OG1 THR A 41 -7.479 -3.938 6.461 1.00 0.00 O ATOM 617 CG2 THR A 41 -9.883 -3.952 6.592 1.00 0.00 C ATOM 0 H THR A 41 -7.655 -2.110 5.352 1.00 0.00 H new ATOM 0 HA THR A 41 -9.576 -1.517 7.421 1.00 0.00 H new ATOM 0 HB THR A 41 -8.536 -3.784 8.243 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.493 -4.918 6.467 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.881 -5.042 6.602 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.735 -3.585 7.165 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.958 -3.599 5.563 1.00 0.00 H new ATOM 625 N THR A 42 -8.082 -1.458 9.531 1.00 0.00 N ATOM 626 CA THR A 42 -7.246 -1.130 10.669 1.00 0.00 C ATOM 627 C THR A 42 -6.632 -2.400 11.244 1.00 0.00 C ATOM 628 O THR A 42 -7.321 -3.202 11.874 1.00 0.00 O ATOM 629 CB THR A 42 -8.059 -0.405 11.758 1.00 0.00 C ATOM 630 OG1 THR A 42 -9.288 0.093 11.200 1.00 0.00 O ATOM 631 CG2 THR A 42 -7.262 0.747 12.347 1.00 0.00 C ATOM 0 H THR A 42 -9.035 -1.729 9.775 1.00 0.00 H new ATOM 0 HA THR A 42 -6.453 -0.464 10.330 1.00 0.00 H new ATOM 0 HB THR A 42 -8.282 -1.117 12.553 1.00 0.00 H new ATOM 0 HG1 THR A 42 -9.802 0.552 11.897 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.855 1.245 13.114 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.343 0.364 12.791 1.00 0.00 H new ATOM 0 HG23 THR A 42 -7.016 1.459 11.559 1.00 0.00 H new ATOM 639 N GLY A 43 -5.345 -2.586 11.005 1.00 0.00 N ATOM 640 CA GLY A 43 -4.676 -3.793 11.440 1.00 0.00 C ATOM 641 C GLY A 43 -4.144 -3.684 12.856 1.00 0.00 C ATOM 642 O GLY A 43 -4.776 -3.064 13.713 1.00 0.00 O ATOM 0 H GLY A 43 -4.748 -1.919 10.515 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.370 -4.631 11.380 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.852 -4.012 10.761 1.00 0.00 H new ATOM 646 N PRO A 44 -2.974 -4.278 13.131 1.00 0.00 N ATOM 647 CA PRO A 44 -2.355 -4.249 14.457 1.00 0.00 C ATOM 648 C PRO A 44 -1.652 -2.924 14.736 1.00 0.00 C ATOM 649 O PRO A 44 -1.161 -2.687 15.841 1.00 0.00 O ATOM 650 CB PRO A 44 -1.326 -5.392 14.405 1.00 0.00 C ATOM 651 CG PRO A 44 -1.500 -6.052 13.072 1.00 0.00 C ATOM 652 CD PRO A 44 -2.159 -5.038 12.183 1.00 0.00 C ATOM 0 HA PRO A 44 -3.095 -4.360 15.250 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -0.312 -5.008 14.520 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.492 -6.102 15.215 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.538 -6.361 12.663 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.113 -6.949 13.159 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.430 -4.407 11.676 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.766 -5.508 11.410 1.00 0.00 H new ATOM 660 N ILE A 45 -1.603 -2.069 13.727 1.00 0.00 N ATOM 661 CA ILE A 45 -0.956 -0.773 13.846 1.00 0.00 C ATOM 662 C ILE A 45 -1.828 0.302 13.221 1.00 0.00 C ATOM 663 O ILE A 45 -1.514 1.498 13.378 1.00 0.00 O ATOM 664 CB ILE A 45 0.431 -0.748 13.166 1.00 0.00 C ATOM 665 CG1 ILE A 45 0.471 -1.712 11.978 1.00 0.00 C ATOM 666 CG2 ILE A 45 1.522 -1.098 14.166 1.00 0.00 C ATOM 667 CD1 ILE A 45 0.487 -1.021 10.631 1.00 0.00 C ATOM 668 OXT ILE A 45 -2.837 -0.057 12.581 1.00 0.00 O ATOM 0 H ILE A 45 -2.008 -2.252 12.809 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.817 -0.582 14.910 1.00 0.00 H new ATOM 0 HB ILE A 45 0.609 0.262 12.796 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.356 -2.342 12.063 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.396 -2.371 12.028 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.492 -1.075 13.669 1.00 0.00 H new ATOM 0 HG22 ILE A 45 1.515 -0.374 14.981 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.342 -2.096 14.566 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.515 -1.769 9.839 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.411 -0.413 10.524 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.368 -0.383 10.560 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -4.500 -4.317 -2.920 1.00 0.00 ZN