USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 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 THR N :NH3+ -110:sc= 0.971 (180deg=-0.0251) USER MOD Single : A 1 THR OG1 : rot 179:sc= 1.91 USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 2.25 (180deg=2.03) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 170:sc= 0.293 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 1.27 K(o=1.3,f=-8.4!) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 2.54 (180deg=2.41) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= 1.24 (180deg=1.14) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.564 K(o=0.56,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= 1.35 (180deg=1.02) USER MOD Single : A 35 LYS NZ :NH3+ -126:sc= 2.31 (180deg=0.235) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -1.33 X(o=-1.3,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.480 0.327 0.387 1.00 1.00 N ATOM 2 CA THR A 1 2.142 0.443 -0.958 1.00 1.00 C ATOM 3 C THR A 1 2.042 1.844 -1.502 1.00 1.00 C ATOM 4 O THR A 1 1.472 2.729 -0.872 1.00 1.00 O ATOM 5 CB THR A 1 1.524 -0.550 -1.942 1.00 1.00 C ATOM 6 OG1 THR A 1 0.109 -0.457 -1.913 1.00 1.00 O ATOM 7 CG2 THR A 1 1.884 -1.981 -1.517 1.00 1.00 C ATOM 0 H1 THR A 1 2.205 0.192 1.120 1.00 1.00 H new ATOM 0 H2 THR A 1 0.944 1.196 0.586 1.00 1.00 H new ATOM 0 H3 THR A 1 0.832 -0.487 0.386 1.00 1.00 H new ATOM 0 HA THR A 1 3.198 0.207 -0.830 1.00 1.00 H new ATOM 0 HB THR A 1 1.904 -0.321 -2.938 1.00 1.00 H new ATOM 0 HG1 THR A 1 -0.273 -1.082 -2.564 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.444 -2.690 -2.218 1.00 1.00 H new ATOM 0 HG22 THR A 1 2.968 -2.098 -1.515 1.00 1.00 H new ATOM 0 HG23 THR A 1 1.496 -2.172 -0.516 1.00 1.00 H new ATOM 17 N VAL A 2 2.640 2.104 -2.670 1.00 1.00 N ATOM 18 CA VAL A 2 2.647 3.385 -3.324 1.00 1.00 C ATOM 19 C VAL A 2 2.582 2.989 -4.776 1.00 1.00 C ATOM 20 O VAL A 2 3.265 2.066 -5.202 1.00 1.00 O ATOM 21 CB VAL A 2 3.923 4.190 -3.089 1.00 1.00 C ATOM 22 CG1 VAL A 2 3.886 5.524 -3.853 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.133 4.461 -1.587 1.00 1.00 C ATOM 0 H VAL A 2 3.147 1.390 -3.193 1.00 1.00 H new ATOM 0 HA VAL A 2 1.842 4.025 -2.961 1.00 1.00 H new ATOM 0 HB VAL A 2 4.757 3.595 -3.463 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.807 6.076 -3.667 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.789 5.329 -4.921 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.035 6.114 -3.514 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.048 5.036 -1.445 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.286 5.026 -1.197 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.214 3.514 -1.054 1.00 1.00 H new ATOM 33 N ILE A 3 1.706 3.644 -5.530 1.00 1.00 N ATOM 34 CA ILE A 3 1.494 3.483 -6.941 1.00 1.00 C ATOM 35 C ILE A 3 2.209 4.632 -7.663 1.00 1.00 C ATOM 36 O ILE A 3 3.249 5.145 -7.241 1.00 1.00 O ATOM 37 CB ILE A 3 -0.011 3.479 -7.242 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.868 2.998 -6.035 1.00 1.00 C ATOM 39 CG2 ILE A 3 -0.225 2.583 -8.478 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.339 2.719 -6.389 1.00 1.00 C ATOM 0 H ILE A 3 1.087 4.349 -5.130 1.00 1.00 H new ATOM 0 HA ILE A 3 1.900 2.533 -7.290 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.345 4.498 -7.437 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.424 2.091 -5.625 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.830 3.754 -5.250 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -1.286 2.553 -8.726 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.334 2.988 -9.322 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.125 1.574 -8.261 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.871 2.388 -5.497 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.801 3.630 -6.770 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.389 1.941 -7.151 1.00 1.00 H new ATOM 52 N ASP A 4 1.609 5.137 -8.747 1.00 1.00 N ATOM 53 CA ASP A 4 1.942 6.402 -9.343 1.00 1.00 C ATOM 54 C ASP A 4 0.679 7.127 -9.771 1.00 1.00 C ATOM 55 O ASP A 4 0.538 7.721 -10.841 1.00 1.00 O ATOM 56 CB ASP A 4 3.038 6.297 -10.435 1.00 1.00 C ATOM 57 CG ASP A 4 3.654 7.662 -10.643 1.00 1.00 C ATOM 58 OD1 ASP A 4 3.961 8.310 -9.609 1.00 1.00 O ATOM 59 OD2 ASP A 4 3.752 8.131 -11.796 1.00 1.00 O ATOM 0 H ASP A 4 0.858 4.649 -9.236 1.00 1.00 H new ATOM 0 HA ASP A 4 2.416 7.026 -8.585 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.802 5.580 -10.134 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.607 5.932 -11.367 1.00 1.00 H new ATOM 64 N VAL A 5 -0.257 7.155 -8.825 1.00 1.00 N ATOM 65 CA VAL A 5 -1.381 8.059 -8.850 1.00 1.00 C ATOM 66 C VAL A 5 -0.913 9.336 -8.193 1.00 1.00 C ATOM 67 O VAL A 5 -0.512 9.329 -7.025 1.00 1.00 O ATOM 68 CB VAL A 5 -2.606 7.537 -8.114 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.749 8.565 -8.235 1.00 1.00 C ATOM 70 CG2 VAL A 5 -3.038 6.194 -8.728 1.00 1.00 C ATOM 0 H VAL A 5 -0.247 6.538 -8.013 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.695 8.196 -9.885 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.368 7.387 -7.061 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.629 8.195 -7.709 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.435 9.512 -7.795 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.992 8.716 -9.287 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.916 5.819 -8.202 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -3.280 6.337 -9.781 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -2.225 5.474 -8.637 1.00 1.00 H new ATOM 80 N LYS A 6 -0.915 10.448 -8.950 1.00 1.00 N ATOM 81 CA LYS A 6 -0.569 11.753 -8.433 1.00 1.00 C ATOM 82 C LYS A 6 -1.863 12.442 -8.064 1.00 1.00 C ATOM 83 O LYS A 6 -2.894 12.269 -8.712 1.00 1.00 O ATOM 84 CB LYS A 6 0.228 12.655 -9.402 1.00 1.00 C ATOM 85 CG LYS A 6 1.710 12.264 -9.620 1.00 1.00 C ATOM 86 CD LYS A 6 1.987 10.947 -10.372 1.00 1.00 C ATOM 87 CE LYS A 6 1.584 10.955 -11.853 1.00 1.00 C ATOM 88 NZ LYS A 6 1.757 9.613 -12.432 1.00 1.00 N ATOM 0 H LYS A 6 -1.160 10.450 -9.940 1.00 1.00 H new ATOM 0 HA LYS A 6 0.096 11.596 -7.584 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.275 12.651 -10.369 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.193 13.678 -9.028 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.196 13.073 -10.165 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.191 12.203 -8.644 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.051 10.721 -10.301 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.455 10.139 -9.869 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.546 11.272 -11.954 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.192 11.676 -12.399 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 1.629 9.661 -13.463 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.712 9.263 -12.217 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.052 8.966 -12.026 1.00 1.00 H new ATOM 102 N CYS A 7 -1.846 13.189 -6.960 1.00 1.00 N ATOM 103 CA CYS A 7 -3.057 13.611 -6.324 1.00 1.00 C ATOM 104 C CYS A 7 -2.929 14.831 -5.448 1.00 1.00 C ATOM 105 O CYS A 7 -1.855 15.238 -5.013 1.00 1.00 O ATOM 106 CB CYS A 7 -3.598 12.455 -5.441 1.00 1.00 C ATOM 107 SG CYS A 7 -2.348 11.511 -4.499 1.00 1.00 S ATOM 0 H CYS A 7 -0.993 13.507 -6.499 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.730 13.877 -7.139 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.318 12.870 -4.736 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.142 11.760 -6.081 1.00 1.00 H new ATOM 112 N THR A 8 -4.103 15.388 -5.116 1.00 1.00 N ATOM 113 CA THR A 8 -4.338 16.133 -3.887 1.00 1.00 C ATOM 114 C THR A 8 -5.158 15.295 -2.924 1.00 1.00 C ATOM 115 O THR A 8 -4.997 15.312 -1.705 1.00 1.00 O ATOM 116 CB THR A 8 -4.948 17.516 -4.136 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.161 18.247 -2.937 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.306 17.431 -4.853 1.00 1.00 C ATOM 0 H THR A 8 -4.928 15.327 -5.712 1.00 1.00 H new ATOM 0 HA THR A 8 -3.371 16.333 -3.425 1.00 1.00 H new ATOM 0 HB THR A 8 -4.215 18.028 -4.760 1.00 1.00 H new ATOM 0 HG1 THR A 8 -5.549 19.121 -3.151 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.699 18.436 -5.008 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.178 16.939 -5.817 1.00 1.00 H new ATOM 0 HG23 THR A 8 -7.004 16.858 -4.243 1.00 1.00 H new ATOM 126 N SER A 9 -6.045 14.466 -3.479 1.00 1.00 N ATOM 127 CA SER A 9 -7.102 13.790 -2.748 1.00 1.00 C ATOM 128 C SER A 9 -6.770 12.331 -2.493 1.00 1.00 C ATOM 129 O SER A 9 -6.064 11.718 -3.294 1.00 1.00 O ATOM 130 CB SER A 9 -8.436 13.808 -3.554 1.00 1.00 C ATOM 131 OG SER A 9 -9.579 13.421 -2.781 1.00 1.00 O ATOM 0 H SER A 9 -6.042 14.245 -4.475 1.00 1.00 H new ATOM 0 HA SER A 9 -7.203 14.326 -1.804 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.598 14.811 -3.950 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.343 13.139 -4.409 1.00 1.00 H new ATOM 0 HG SER A 9 -10.396 13.606 -3.290 1.00 1.00 H new ATOM 137 N PRO A 10 -7.291 11.676 -1.458 1.00 1.00 N ATOM 138 CA PRO A 10 -7.361 10.219 -1.427 1.00 1.00 C ATOM 139 C PRO A 10 -8.249 9.652 -2.510 1.00 1.00 C ATOM 140 O PRO A 10 -7.978 8.559 -3.001 1.00 1.00 O ATOM 141 CB PRO A 10 -7.968 9.930 -0.043 1.00 1.00 C ATOM 142 CG PRO A 10 -8.746 11.192 0.327 1.00 1.00 C ATOM 143 CD PRO A 10 -7.874 12.292 -0.258 1.00 1.00 C ATOM 0 HA PRO A 10 -6.385 9.764 -1.596 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -8.623 9.059 -0.075 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -7.191 9.718 0.691 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.747 11.194 -0.104 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.863 11.296 1.406 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.460 13.177 -0.507 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -7.103 12.607 0.445 1.00 1.00 H new ATOM 151 N LYS A 11 -9.316 10.367 -2.919 1.00 1.00 N ATOM 152 CA LYS A 11 -10.338 9.807 -3.792 1.00 1.00 C ATOM 153 C LYS A 11 -9.799 9.400 -5.149 1.00 1.00 C ATOM 154 O LYS A 11 -10.126 8.341 -5.676 1.00 1.00 O ATOM 155 CB LYS A 11 -11.572 10.731 -3.949 1.00 1.00 C ATOM 156 CG LYS A 11 -12.390 10.876 -2.651 1.00 1.00 C ATOM 157 CD LYS A 11 -13.765 11.530 -2.890 1.00 1.00 C ATOM 158 CE LYS A 11 -14.653 11.553 -1.637 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.996 12.099 -1.952 1.00 1.00 N ATOM 0 H LYS A 11 -9.483 11.337 -2.651 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.670 8.900 -3.287 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.241 11.717 -4.274 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -12.216 10.336 -4.735 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.532 9.893 -2.203 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.826 11.474 -1.935 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.618 12.551 -3.241 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -14.283 10.992 -3.684 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -14.751 10.544 -1.237 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -14.182 12.159 -0.863 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -16.579 12.105 -1.091 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.900 13.070 -2.312 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -16.452 11.505 -2.674 1.00 1.00 H new ATOM 173 N GLN A 12 -8.864 10.208 -5.671 1.00 1.00 N ATOM 174 CA GLN A 12 -8.137 9.983 -6.908 1.00 1.00 C ATOM 175 C GLN A 12 -7.377 8.670 -6.945 1.00 1.00 C ATOM 176 O GLN A 12 -7.155 8.080 -7.996 1.00 1.00 O ATOM 177 CB GLN A 12 -7.127 11.136 -7.139 1.00 1.00 C ATOM 178 CG GLN A 12 -7.791 12.509 -7.390 1.00 1.00 C ATOM 179 CD GLN A 12 -6.747 13.625 -7.400 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.371 14.156 -6.351 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.249 13.989 -8.600 1.00 1.00 N ATOM 0 H GLN A 12 -8.588 11.076 -5.212 1.00 1.00 H new ATOM 0 HA GLN A 12 -8.892 9.944 -7.693 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.473 11.213 -6.270 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -6.496 10.887 -7.992 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -8.321 12.493 -8.342 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -8.533 12.706 -6.616 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.580 13.531 -9.449 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.542 14.722 -8.658 1.00 1.00 H new ATOM 190 N CYS A 13 -6.970 8.174 -5.769 1.00 1.00 N ATOM 191 CA CYS A 13 -6.230 6.938 -5.659 1.00 1.00 C ATOM 192 C CYS A 13 -7.126 5.760 -5.344 1.00 1.00 C ATOM 193 O CYS A 13 -6.719 4.607 -5.459 1.00 1.00 O ATOM 194 CB CYS A 13 -5.164 7.094 -4.561 1.00 1.00 C ATOM 195 SG CYS A 13 -3.976 5.715 -4.472 1.00 1.00 S ATOM 0 H CYS A 13 -7.151 8.629 -4.874 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.762 6.735 -6.622 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.616 8.021 -4.731 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.663 7.192 -3.597 1.00 1.00 H new ATOM 200 N LEU A 14 -8.382 6.008 -4.931 1.00 1.00 N ATOM 201 CA LEU A 14 -9.194 4.981 -4.302 1.00 1.00 C ATOM 202 C LEU A 14 -9.548 3.816 -5.228 1.00 1.00 C ATOM 203 O LEU A 14 -9.338 2.681 -4.798 1.00 1.00 O ATOM 204 CB LEU A 14 -10.392 5.618 -3.534 1.00 1.00 C ATOM 205 CG LEU A 14 -11.135 4.739 -2.495 1.00 1.00 C ATOM 206 CD1 LEU A 14 -12.106 3.726 -3.121 1.00 1.00 C ATOM 207 CD2 LEU A 14 -10.182 4.053 -1.502 1.00 1.00 C ATOM 0 H LEU A 14 -8.845 6.912 -5.026 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.583 4.490 -3.545 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.026 6.507 -3.020 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.121 5.954 -4.271 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.746 5.443 -1.930 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -12.588 3.148 -2.332 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -12.864 4.257 -3.697 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -11.556 3.053 -3.779 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -10.759 3.452 -0.800 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -9.490 3.410 -2.046 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -9.620 4.810 -0.955 1.00 1.00 H new ATOM 219 N PRO A 15 -10.006 3.962 -6.475 1.00 1.00 N ATOM 220 CA PRO A 15 -10.217 2.825 -7.372 1.00 1.00 C ATOM 221 C PRO A 15 -8.984 1.955 -7.653 1.00 1.00 C ATOM 222 O PRO A 15 -9.170 0.748 -7.503 1.00 1.00 O ATOM 223 CB PRO A 15 -10.852 3.440 -8.636 1.00 1.00 C ATOM 224 CG PRO A 15 -11.489 4.743 -8.137 1.00 1.00 C ATOM 225 CD PRO A 15 -10.527 5.208 -7.046 1.00 1.00 C ATOM 0 HA PRO A 15 -10.866 2.087 -6.900 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.104 3.631 -9.406 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.596 2.774 -9.073 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.578 5.479 -8.936 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.492 4.576 -7.745 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.727 5.824 -7.456 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.038 5.809 -6.293 1.00 1.00 H new ATOM 233 N PRO A 16 -7.761 2.372 -8.015 1.00 1.00 N ATOM 234 CA PRO A 16 -6.636 1.446 -8.147 1.00 1.00 C ATOM 235 C PRO A 16 -6.184 0.888 -6.820 1.00 1.00 C ATOM 236 O PRO A 16 -5.834 -0.276 -6.709 1.00 1.00 O ATOM 237 CB PRO A 16 -5.518 2.278 -8.796 1.00 1.00 C ATOM 238 CG PRO A 16 -5.916 3.741 -8.583 1.00 1.00 C ATOM 239 CD PRO A 16 -7.441 3.694 -8.555 1.00 1.00 C ATOM 0 HA PRO A 16 -6.915 0.575 -8.740 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.553 2.064 -8.337 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.424 2.048 -9.857 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.509 4.136 -7.652 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.549 4.378 -9.387 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.850 4.487 -7.929 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.860 3.827 -9.553 1.00 1.00 H new ATOM 247 N CYS A 17 -6.189 1.697 -5.761 1.00 1.00 N ATOM 248 CA CYS A 17 -5.793 1.267 -4.445 1.00 1.00 C ATOM 249 C CYS A 17 -6.648 0.121 -3.935 1.00 1.00 C ATOM 250 O CYS A 17 -6.184 -0.825 -3.325 1.00 1.00 O ATOM 251 CB CYS A 17 -5.815 2.421 -3.428 1.00 1.00 C ATOM 252 SG CYS A 17 -4.783 2.089 -1.977 1.00 1.00 S ATOM 0 H CYS A 17 -6.473 2.676 -5.806 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.767 0.913 -4.545 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -5.471 3.335 -3.913 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.841 2.598 -3.107 1.00 1.00 H new ATOM 257 N LYS A 18 -7.945 0.173 -4.257 1.00 1.00 N ATOM 258 CA LYS A 18 -8.876 -0.886 -3.959 1.00 1.00 C ATOM 259 C LYS A 18 -8.698 -2.153 -4.766 1.00 1.00 C ATOM 260 O LYS A 18 -9.065 -3.250 -4.351 1.00 1.00 O ATOM 261 CB LYS A 18 -10.325 -0.345 -4.121 1.00 1.00 C ATOM 262 CG LYS A 18 -11.402 -1.121 -3.345 1.00 1.00 C ATOM 263 CD LYS A 18 -11.823 -0.457 -2.019 1.00 1.00 C ATOM 264 CE LYS A 18 -10.652 -0.064 -1.108 1.00 1.00 C ATOM 265 NZ LYS A 18 -11.078 -0.034 0.292 1.00 1.00 N ATOM 0 H LYS A 18 -8.369 0.967 -4.737 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.671 -1.184 -2.931 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.346 0.696 -3.798 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.584 -0.355 -5.180 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.282 -1.232 -3.979 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.031 -2.124 -3.135 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.409 0.435 -2.243 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.477 -1.140 -1.476 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -9.834 -0.775 -1.230 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.270 0.915 -1.399 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.316 0.363 0.878 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.929 0.557 0.383 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.292 -1.001 0.610 1.00 1.00 H new ATOM 279 N ALA A 19 -8.136 -1.992 -5.960 1.00 1.00 N ATOM 280 CA ALA A 19 -7.925 -3.028 -6.938 1.00 1.00 C ATOM 281 C ALA A 19 -6.836 -3.993 -6.552 1.00 1.00 C ATOM 282 O ALA A 19 -7.005 -5.186 -6.330 1.00 1.00 O ATOM 283 CB ALA A 19 -7.508 -2.358 -8.257 1.00 1.00 C ATOM 0 H ALA A 19 -7.801 -1.083 -6.278 1.00 1.00 H new ATOM 0 HA ALA A 19 -8.854 -3.591 -7.023 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.342 -3.122 -9.016 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -8.298 -1.683 -8.588 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.589 -1.793 -8.103 1.00 1.00 H new ATOM 289 N GLN A 20 -5.638 -3.402 -6.552 1.00 1.00 N ATOM 290 CA GLN A 20 -4.371 -4.042 -6.509 1.00 1.00 C ATOM 291 C GLN A 20 -4.005 -4.333 -5.082 1.00 1.00 C ATOM 292 O GLN A 20 -3.349 -5.317 -4.753 1.00 1.00 O ATOM 293 CB GLN A 20 -3.276 -3.113 -7.101 1.00 1.00 C ATOM 294 CG GLN A 20 -3.534 -2.615 -8.539 1.00 1.00 C ATOM 295 CD GLN A 20 -2.410 -1.683 -8.991 1.00 1.00 C ATOM 296 OE1 GLN A 20 -2.424 -0.472 -8.774 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.376 -2.264 -9.642 1.00 1.00 N ATOM 0 H GLN A 20 -5.550 -2.386 -6.585 1.00 1.00 H new ATOM 0 HA GLN A 20 -4.432 -4.963 -7.089 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.168 -2.246 -6.449 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -2.325 -3.645 -7.084 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.605 -3.465 -9.218 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -4.489 -2.091 -8.583 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -1.381 -3.270 -9.813 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -0.591 -1.696 -9.962 1.00 1.00 H new ATOM 306 N PHE A 21 -4.373 -3.380 -4.213 1.00 1.00 N ATOM 307 CA PHE A 21 -3.783 -3.265 -2.916 1.00 1.00 C ATOM 308 C PHE A 21 -4.705 -3.568 -1.752 1.00 1.00 C ATOM 309 O PHE A 21 -4.224 -3.762 -0.637 1.00 1.00 O ATOM 310 CB PHE A 21 -3.167 -1.854 -2.847 1.00 1.00 C ATOM 311 CG PHE A 21 -1.987 -1.739 -3.785 1.00 1.00 C ATOM 312 CD1 PHE A 21 -0.960 -2.703 -3.796 1.00 1.00 C ATOM 313 CD2 PHE A 21 -1.940 -0.697 -4.726 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.054 -2.651 -4.751 1.00 1.00 C ATOM 315 CE2 PHE A 21 -0.929 -0.654 -5.693 1.00 1.00 C ATOM 316 CZ PHE A 21 0.062 -1.630 -5.708 1.00 1.00 C ATOM 0 H PHE A 21 -5.088 -2.680 -4.410 1.00 1.00 H new ATOM 0 HA PHE A 21 -3.025 -4.040 -2.801 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.920 -1.110 -3.109 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -2.849 -1.640 -1.827 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.958 -3.490 -3.057 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.691 0.078 -4.703 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.833 -3.399 -4.752 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.918 0.137 -6.428 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.838 -1.600 -6.459 1.00 1.00 H new ATOM 326 N GLY A 22 -6.034 -3.674 -1.954 1.00 1.00 N ATOM 327 CA GLY A 22 -6.865 -4.402 -1.011 1.00 1.00 C ATOM 328 C GLY A 22 -8.281 -3.929 -0.934 1.00 1.00 C ATOM 329 O GLY A 22 -8.592 -2.753 -1.079 1.00 1.00 O ATOM 0 H GLY A 22 -6.533 -3.270 -2.747 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -6.863 -5.457 -1.284 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.417 -4.328 -0.020 1.00 1.00 H new ATOM 333 N ILE A 23 -9.223 -4.837 -0.634 1.00 1.00 N ATOM 334 CA ILE A 23 -10.634 -4.546 -0.613 1.00 1.00 C ATOM 335 C ILE A 23 -11.032 -3.656 0.541 1.00 1.00 C ATOM 336 O ILE A 23 -11.797 -2.698 0.414 1.00 1.00 O ATOM 337 CB ILE A 23 -11.429 -5.848 -0.695 1.00 1.00 C ATOM 338 CG1 ILE A 23 -12.930 -5.543 -0.834 1.00 1.00 C ATOM 339 CG2 ILE A 23 -11.127 -6.796 0.482 1.00 1.00 C ATOM 340 CD1 ILE A 23 -13.781 -6.766 -1.199 1.00 1.00 C ATOM 0 H ILE A 23 -9.005 -5.805 -0.398 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.882 -3.956 -1.495 1.00 1.00 H new ATOM 0 HB ILE A 23 -11.110 -6.384 -1.589 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -13.295 -5.126 0.105 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -13.066 -4.777 -1.597 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -11.717 -7.706 0.377 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -10.067 -7.049 0.483 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -11.383 -6.304 1.420 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -14.827 -6.471 -1.279 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -13.445 -7.172 -2.153 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -13.677 -7.526 -0.425 1.00 1.00 H new ATOM 352 N ARG A 24 -10.455 -3.892 1.726 1.00 1.00 N ATOM 353 CA ARG A 24 -10.724 -3.069 2.886 1.00 1.00 C ATOM 354 C ARG A 24 -9.839 -1.826 2.888 1.00 1.00 C ATOM 355 O ARG A 24 -10.216 -0.791 3.426 1.00 1.00 O ATOM 356 CB ARG A 24 -10.579 -3.934 4.154 1.00 1.00 C ATOM 357 CG ARG A 24 -11.355 -3.410 5.388 1.00 1.00 C ATOM 358 CD ARG A 24 -10.618 -2.422 6.302 1.00 1.00 C ATOM 359 NE ARG A 24 -9.376 -3.119 6.720 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.275 -4.036 7.685 1.00 1.00 C ATOM 361 NH1 ARG A 24 -10.029 -4.007 8.773 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.368 -4.988 7.571 1.00 1.00 N ATOM 0 H ARG A 24 -9.797 -4.653 1.895 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.747 -2.694 2.859 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.921 -4.944 3.929 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.522 -4.005 4.410 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.268 -2.930 5.036 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.657 -4.268 5.989 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.390 -1.495 5.775 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.228 -2.156 7.165 1.00 1.00 H new ATOM 0 HE ARG A 24 -8.519 -2.874 6.223 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -10.718 -3.265 8.896 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.921 -4.727 9.488 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -7.757 -5.015 6.755 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.278 -5.696 8.299 1.00 1.00 H new ATOM 376 N ALA A 25 -8.700 -1.904 2.166 1.00 1.00 N ATOM 377 CA ALA A 25 -7.563 -0.990 2.182 1.00 1.00 C ATOM 378 C ALA A 25 -7.844 0.491 2.016 1.00 1.00 C ATOM 379 O ALA A 25 -8.882 0.913 1.499 1.00 1.00 O ATOM 380 CB ALA A 25 -6.540 -1.422 1.112 1.00 1.00 C ATOM 0 H ALA A 25 -8.551 -2.671 1.510 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.186 -1.078 3.201 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.691 -0.739 1.124 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.195 -2.434 1.326 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.010 -1.399 0.129 1.00 1.00 H new ATOM 386 N GLY A 26 -6.891 1.342 2.453 1.00 1.00 N ATOM 387 CA GLY A 26 -7.065 2.780 2.470 1.00 1.00 C ATOM 388 C GLY A 26 -6.107 3.401 1.528 1.00 1.00 C ATOM 389 O GLY A 26 -5.135 2.791 1.103 1.00 1.00 O ATOM 0 H GLY A 26 -5.983 1.034 2.801 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.086 3.037 2.190 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.904 3.165 3.477 1.00 1.00 H new ATOM 393 N ALA A 27 -6.337 4.664 1.186 1.00 1.00 N ATOM 394 CA ALA A 27 -5.532 5.358 0.231 1.00 1.00 C ATOM 395 C ALA A 27 -5.492 6.794 0.679 1.00 1.00 C ATOM 396 O ALA A 27 -6.517 7.362 1.042 1.00 1.00 O ATOM 397 CB ALA A 27 -6.191 5.296 -1.153 1.00 1.00 C ATOM 0 H ALA A 27 -7.096 5.224 1.575 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.537 4.917 0.165 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -5.571 5.827 -1.875 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.295 4.255 -1.460 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.176 5.761 -1.108 1.00 1.00 H new ATOM 403 N LYS A 28 -4.313 7.421 0.704 1.00 1.00 N ATOM 404 CA LYS A 28 -4.237 8.799 1.109 1.00 1.00 C ATOM 405 C LYS A 28 -3.102 9.419 0.333 1.00 1.00 C ATOM 406 O LYS A 28 -2.194 8.732 -0.117 1.00 1.00 O ATOM 407 CB LYS A 28 -4.153 8.855 2.663 1.00 1.00 C ATOM 408 CG LYS A 28 -3.478 10.051 3.348 1.00 1.00 C ATOM 409 CD LYS A 28 -1.951 9.865 3.410 1.00 1.00 C ATOM 410 CE LYS A 28 -1.216 10.847 4.329 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.546 12.239 3.956 1.00 1.00 N ATOM 0 H LYS A 28 -3.422 6.994 0.451 1.00 1.00 H new ATOM 0 HA LYS A 28 -5.118 9.396 0.873 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -5.172 8.793 3.046 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -3.633 7.956 2.993 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.714 10.966 2.805 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.874 10.168 4.357 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -1.737 8.849 3.743 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -1.547 9.962 2.402 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -1.496 10.665 5.367 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -0.140 10.689 4.257 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -0.856 12.887 4.387 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -1.515 12.338 2.921 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -2.500 12.473 4.298 1.00 1.00 H new ATOM 425 N CYS A 29 -3.125 10.743 0.107 1.00 1.00 N ATOM 426 CA CYS A 29 -2.122 11.400 -0.702 1.00 1.00 C ATOM 427 C CYS A 29 -1.041 12.052 0.144 1.00 1.00 C ATOM 428 O CYS A 29 -1.302 12.547 1.245 1.00 1.00 O ATOM 429 CB CYS A 29 -2.763 12.441 -1.650 1.00 1.00 C ATOM 430 SG CYS A 29 -1.690 12.796 -3.072 1.00 1.00 S ATOM 0 H CYS A 29 -3.837 11.370 0.482 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.648 10.625 -1.304 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.725 12.070 -2.003 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -2.959 13.362 -1.101 1.00 1.00 H new ATOM 435 N MET A 30 0.213 12.042 -0.318 1.00 1.00 N ATOM 436 CA MET A 30 1.301 12.779 0.277 1.00 1.00 C ATOM 437 C MET A 30 2.463 12.895 -0.683 1.00 1.00 C ATOM 438 O MET A 30 2.745 11.980 -1.460 1.00 1.00 O ATOM 439 CB MET A 30 1.797 12.050 1.538 1.00 1.00 C ATOM 440 CG MET A 30 2.743 12.842 2.454 1.00 1.00 C ATOM 441 SD MET A 30 3.021 11.982 4.028 1.00 1.00 S ATOM 442 CE MET A 30 4.230 13.186 4.650 1.00 1.00 C ATOM 0 H MET A 30 0.493 11.503 -1.138 1.00 1.00 H new ATOM 0 HA MET A 30 0.932 13.774 0.527 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.928 11.748 2.123 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.306 11.137 1.228 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.697 12.995 1.949 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.322 13.829 2.647 1.00 1.00 H new ATOM 0 HE1 MET A 30 4.572 12.881 5.639 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.081 13.232 3.970 1.00 1.00 H new ATOM 0 HE3 MET A 30 3.764 14.169 4.715 1.00 1.00 H new ATOM 452 N ASN A 31 3.170 14.040 -0.666 1.00 1.00 N ATOM 453 CA ASN A 31 4.337 14.323 -1.495 1.00 1.00 C ATOM 454 C ASN A 31 3.968 14.259 -2.972 1.00 1.00 C ATOM 455 O ASN A 31 4.693 13.744 -3.818 1.00 1.00 O ATOM 456 CB ASN A 31 5.523 13.394 -1.116 1.00 1.00 C ATOM 457 CG ASN A 31 6.887 14.032 -1.371 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.612 14.295 -0.416 1.00 1.00 O ATOM 459 ND2 ASN A 31 7.249 14.284 -2.644 1.00 1.00 N ATOM 0 H ASN A 31 2.929 14.816 -0.049 1.00 1.00 H new ATOM 0 HA ASN A 31 4.677 15.341 -1.303 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.445 13.126 -0.062 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.449 12.468 -1.687 1.00 1.00 H new ATOM 0 HD21 ASN A 31 8.155 14.709 -2.842 1.00 1.00 H new ATOM 0 HD22 ASN A 31 6.617 14.050 -3.410 1.00 1.00 H new ATOM 466 N GLY A 32 2.748 14.735 -3.264 1.00 1.00 N ATOM 467 CA GLY A 32 2.164 14.723 -4.598 1.00 1.00 C ATOM 468 C GLY A 32 1.568 13.414 -5.043 1.00 1.00 C ATOM 469 O GLY A 32 0.922 13.367 -6.084 1.00 1.00 O ATOM 0 H GLY A 32 2.134 15.145 -2.560 1.00 1.00 H new ATOM 0 HA2 GLY A 32 1.387 15.487 -4.641 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.934 15.011 -5.313 1.00 1.00 H new ATOM 473 N LYS A 33 1.744 12.288 -4.314 1.00 1.00 N ATOM 474 CA LYS A 33 1.268 11.026 -4.827 1.00 1.00 C ATOM 475 C LYS A 33 0.805 10.112 -3.716 1.00 1.00 C ATOM 476 O LYS A 33 0.977 10.346 -2.520 1.00 1.00 O ATOM 477 CB LYS A 33 2.291 10.334 -5.781 1.00 1.00 C ATOM 478 CG LYS A 33 3.729 10.164 -5.256 1.00 1.00 C ATOM 479 CD LYS A 33 4.653 9.507 -6.307 1.00 1.00 C ATOM 480 CE LYS A 33 4.507 7.981 -6.393 1.00 1.00 C ATOM 481 NZ LYS A 33 5.214 7.410 -7.555 1.00 1.00 N ATOM 0 H LYS A 33 2.199 12.246 -3.402 1.00 1.00 H new ATOM 0 HA LYS A 33 0.396 11.249 -5.442 1.00 1.00 H new ATOM 0 HB2 LYS A 33 1.904 9.347 -6.035 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.333 10.908 -6.707 1.00 1.00 H new ATOM 0 HG2 LYS A 33 4.131 11.138 -4.977 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.716 9.554 -4.353 1.00 1.00 H new ATOM 0 HD2 LYS A 33 4.440 9.939 -7.285 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.689 9.751 -6.070 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.894 7.530 -5.479 1.00 1.00 H new ATOM 0 HE3 LYS A 33 3.450 7.723 -6.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 4.936 6.415 -7.676 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 4.965 7.946 -8.411 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.241 7.466 -7.398 1.00 1.00 H new ATOM 495 N CYS A 34 0.142 9.023 -4.091 1.00 1.00 N ATOM 496 CA CYS A 34 -0.578 8.171 -3.165 1.00 1.00 C ATOM 497 C CYS A 34 0.264 7.429 -2.135 1.00 1.00 C ATOM 498 O CYS A 34 1.489 7.322 -2.233 1.00 1.00 O ATOM 499 CB CYS A 34 -1.468 7.183 -3.950 1.00 1.00 C ATOM 500 SG CYS A 34 -2.753 6.319 -2.999 1.00 1.00 S ATOM 0 H CYS A 34 0.092 8.708 -5.060 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.179 8.856 -2.567 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.952 7.729 -4.760 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.823 6.435 -4.411 1.00 1.00 H new ATOM 505 N LYS A 35 -0.392 6.948 -1.082 1.00 1.00 N ATOM 506 CA LYS A 35 0.085 6.216 0.036 1.00 1.00 C ATOM 507 C LYS A 35 -1.069 5.295 0.349 1.00 1.00 C ATOM 508 O LYS A 35 -2.009 5.643 1.053 1.00 1.00 O ATOM 509 CB LYS A 35 0.414 7.118 1.265 1.00 1.00 C ATOM 510 CG LYS A 35 1.431 8.248 1.005 1.00 1.00 C ATOM 511 CD LYS A 35 2.850 7.740 0.678 1.00 1.00 C ATOM 512 CE LYS A 35 3.792 8.779 0.053 1.00 1.00 C ATOM 513 NZ LYS A 35 3.292 9.197 -1.264 1.00 1.00 N ATOM 0 H LYS A 35 -1.399 7.095 -1.007 1.00 1.00 H new ATOM 0 HA LYS A 35 1.023 5.706 -0.183 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.513 7.563 1.626 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.797 6.485 2.066 1.00 1.00 H new ATOM 0 HG2 LYS A 35 1.075 8.862 0.178 1.00 1.00 H new ATOM 0 HG3 LYS A 35 1.478 8.892 1.883 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.305 7.367 1.596 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.767 6.893 -0.003 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.875 9.645 0.709 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.792 8.358 -0.048 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.039 9.068 -1.976 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 2.466 8.620 -1.521 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 3.017 10.199 -1.229 1.00 1.00 H new ATOM 527 N CYS A 36 -1.064 4.116 -0.265 1.00 1.00 N ATOM 528 CA CYS A 36 -1.983 3.035 -0.033 1.00 1.00 C ATOM 529 C CYS A 36 -1.656 2.269 1.225 1.00 1.00 C ATOM 530 O CYS A 36 -0.504 1.884 1.453 1.00 1.00 O ATOM 531 CB CYS A 36 -1.919 2.072 -1.219 1.00 1.00 C ATOM 532 SG CYS A 36 -2.932 2.589 -2.620 1.00 1.00 S ATOM 0 H CYS A 36 -0.372 3.888 -0.979 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.979 3.463 0.081 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -0.883 1.977 -1.545 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -2.242 1.084 -0.892 1.00 1.00 H new ATOM 537 N TYR A 37 -2.670 2.004 2.061 1.00 1.00 N ATOM 538 CA TYR A 37 -2.543 1.301 3.311 1.00 1.00 C ATOM 539 C TYR A 37 -3.180 -0.055 3.112 1.00 1.00 C ATOM 540 O TYR A 37 -4.408 -0.130 3.181 1.00 1.00 O ATOM 541 CB TYR A 37 -3.322 2.059 4.411 1.00 1.00 C ATOM 542 CG TYR A 37 -2.618 3.356 4.736 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.817 4.508 3.957 1.00 1.00 C ATOM 544 CD2 TYR A 37 -1.693 3.408 5.795 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.077 5.671 4.205 1.00 1.00 C ATOM 546 CE2 TYR A 37 -0.970 4.583 6.057 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.157 5.713 5.253 1.00 1.00 C ATOM 548 OH TYR A 37 -0.412 6.889 5.484 1.00 1.00 O ATOM 0 H TYR A 37 -3.629 2.291 1.863 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.498 1.217 3.609 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.339 2.261 4.075 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.398 1.442 5.306 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.546 4.497 3.161 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -1.538 2.536 6.412 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.219 6.541 3.581 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -0.270 4.615 6.879 1.00 1.00 H new ATOM 0 HH TYR A 37 0.183 6.754 6.251 1.00 1.00 H new ATOM 558 N PRO A 38 -2.449 -1.130 2.819 1.00 1.00 N ATOM 559 CA PRO A 38 -3.034 -2.429 2.520 1.00 1.00 C ATOM 560 C PRO A 38 -3.437 -3.158 3.788 1.00 1.00 C ATOM 561 O PRO A 38 -2.813 -4.149 4.161 1.00 1.00 O ATOM 562 CB PRO A 38 -1.891 -3.131 1.769 1.00 1.00 C ATOM 563 CG PRO A 38 -0.621 -2.618 2.459 1.00 1.00 C ATOM 564 CD PRO A 38 -0.987 -1.181 2.835 1.00 1.00 C ATOM 0 HA PRO A 38 -3.956 -2.382 1.941 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -1.974 -4.215 1.841 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.898 -2.880 0.708 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.371 -3.213 3.337 1.00 1.00 H new ATOM 0 HG3 PRO A 38 0.242 -2.653 1.794 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.597 -0.922 3.819 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.562 -0.470 2.126 1.00 1.00 H new ATOM 572 N HIS A 39 -4.478 -2.668 4.467 1.00 1.00 N ATOM 573 CA HIS A 39 -5.100 -3.349 5.571 1.00 1.00 C ATOM 574 C HIS A 39 -6.611 -3.455 5.301 1.00 1.00 C ATOM 575 O HIS A 39 -7.290 -2.405 5.170 1.00 1.00 O ATOM 576 CB HIS A 39 -4.864 -2.589 6.899 1.00 1.00 C ATOM 577 CG HIS A 39 -5.485 -3.246 8.104 1.00 1.00 C ATOM 578 ND1 HIS A 39 -6.099 -2.545 9.120 1.00 1.00 N ATOM 579 CD2 HIS A 39 -5.597 -4.559 8.442 1.00 1.00 C ATOM 580 CE1 HIS A 39 -6.567 -3.452 10.008 1.00 1.00 C ATOM 581 NE2 HIS A 39 -6.312 -4.689 9.629 1.00 1.00 N ATOM 582 OXT HIS A 39 -7.153 -4.591 5.280 1.00 1.00 O ATOM 0 H HIS A 39 -4.909 -1.769 4.249 1.00 1.00 H new ATOM 0 HA HIS A 39 -4.660 -4.342 5.665 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -3.791 -2.493 7.064 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -5.264 -1.579 6.803 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -5.190 -5.381 7.872 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -7.087 -3.194 10.919 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -6.580 -5.552 10.102 1.00 1.00 H new TER 590 HIS A 39