USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 373 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 10 SER OG : rot 180:sc= 0.704 USER MOD Set 1.2: A 12 THR OG1 : rot 38:sc= 0.862 USER MOD Single : A 1 ASP N :NH3+ -132:sc= 0.23 (180deg=-0.0353) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0861) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.52) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -43:sc= 0.376 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= -0.0833 (180deg=-0.455) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0355 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.5) USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 0.652 (180deg=0.621) USER MOD Single : A 32 HIS : no HE2:sc= -1.1! C(o=-1.1!,f=-5.3!) USER MOD Single : A 35 TYR OH : rot 180:sc= -0.0492 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 54:sc= 1.13 USER MOD Single : A 42 GLN : amide:sc= -0.908 K(o=-0.91,f=-3.3!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -162:sc= -0.0679 (180deg=-0.389) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.853 K(o=-0.85,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 10.223 -5.765 -10.960 1.00 0.00 N ATOM 2 CA ASP A 1 11.339 -4.910 -10.568 1.00 0.00 C ATOM 3 C ASP A 1 12.561 -5.765 -10.378 1.00 0.00 C ATOM 4 O ASP A 1 12.522 -6.967 -10.667 1.00 0.00 O ATOM 5 CB ASP A 1 11.014 -4.155 -9.275 1.00 0.00 C ATOM 6 CG ASP A 1 9.854 -3.219 -9.440 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.699 -3.673 -9.391 1.00 0.00 O ATOM 8 OD2 ASP A 1 10.071 -2.006 -9.644 1.00 0.00 O ATOM 0 H1 ASP A 1 9.740 -5.350 -11.782 1.00 0.00 H new ATOM 0 H2 ASP A 1 10.580 -6.710 -11.209 1.00 0.00 H new ATOM 0 H3 ASP A 1 9.553 -5.846 -10.169 1.00 0.00 H new ATOM 0 HA ASP A 1 11.522 -4.173 -11.350 1.00 0.00 H new ATOM 0 HB2 ASP A 1 10.790 -4.872 -8.485 1.00 0.00 H new ATOM 0 HB3 ASP A 1 11.891 -3.591 -8.956 1.00 0.00 H new ATOM 15 N GLY A 2 13.646 -5.173 -9.936 1.00 0.00 N ATOM 16 CA GLY A 2 14.842 -5.928 -9.654 1.00 0.00 C ATOM 17 C GLY A 2 14.785 -6.486 -8.261 1.00 0.00 C ATOM 18 O GLY A 2 15.127 -7.644 -8.023 1.00 0.00 O ATOM 0 H GLY A 2 13.724 -4.171 -9.764 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.948 -6.739 -10.375 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.718 -5.289 -9.762 1.00 0.00 H new ATOM 22 N VAL A 3 14.333 -5.669 -7.352 1.00 0.00 N ATOM 23 CA VAL A 3 14.154 -6.066 -5.980 1.00 0.00 C ATOM 24 C VAL A 3 12.786 -6.713 -5.851 1.00 0.00 C ATOM 25 O VAL A 3 11.826 -6.265 -6.484 1.00 0.00 O ATOM 26 CB VAL A 3 14.251 -4.835 -5.020 1.00 0.00 C ATOM 27 CG1 VAL A 3 14.013 -5.228 -3.567 1.00 0.00 C ATOM 28 CG2 VAL A 3 15.605 -4.171 -5.147 1.00 0.00 C ATOM 0 H VAL A 3 14.076 -4.700 -7.542 1.00 0.00 H new ATOM 0 HA VAL A 3 14.940 -6.767 -5.700 1.00 0.00 H new ATOM 0 HB VAL A 3 13.470 -4.135 -5.315 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.089 -4.344 -2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 3 13.018 -5.662 -3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.761 -5.959 -3.261 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.656 -3.316 -4.472 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.386 -4.885 -4.887 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.749 -3.832 -6.173 1.00 0.00 H new ATOM 38 N LYS A 4 12.706 -7.778 -5.087 1.00 0.00 N ATOM 39 CA LYS A 4 11.449 -8.441 -4.862 1.00 0.00 C ATOM 40 C LYS A 4 10.694 -7.694 -3.798 1.00 0.00 C ATOM 41 O LYS A 4 11.157 -7.573 -2.652 1.00 0.00 O ATOM 42 CB LYS A 4 11.613 -9.924 -4.449 1.00 0.00 C ATOM 43 CG LYS A 4 12.110 -10.882 -5.540 1.00 0.00 C ATOM 44 CD LYS A 4 13.563 -10.653 -5.927 1.00 0.00 C ATOM 45 CE LYS A 4 14.028 -11.662 -6.969 1.00 0.00 C ATOM 46 NZ LYS A 4 13.301 -11.537 -8.253 1.00 0.00 N ATOM 0 H LYS A 4 13.502 -8.203 -4.611 1.00 0.00 H new ATOM 0 HA LYS A 4 10.900 -8.441 -5.803 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.307 -9.971 -3.610 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.651 -10.287 -4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.991 -11.909 -5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.484 -10.770 -6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.682 -9.643 -6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.193 -10.727 -5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 4 15.095 -11.529 -7.146 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.894 -12.670 -6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.756 -12.138 -8.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.314 -11.839 -8.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.321 -10.546 -8.568 1.00 0.00 H new ATOM 60 N LEU A 5 9.577 -7.162 -4.166 1.00 0.00 N ATOM 61 CA LEU A 5 8.777 -6.430 -3.250 1.00 0.00 C ATOM 62 C LEU A 5 7.540 -7.207 -2.932 1.00 0.00 C ATOM 63 O LEU A 5 6.891 -7.790 -3.819 1.00 0.00 O ATOM 64 CB LEU A 5 8.403 -5.064 -3.799 1.00 0.00 C ATOM 65 CG LEU A 5 9.562 -4.200 -4.287 1.00 0.00 C ATOM 66 CD1 LEU A 5 9.044 -2.940 -4.953 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.487 -3.849 -3.134 1.00 0.00 C ATOM 0 H LEU A 5 9.195 -7.224 -5.110 1.00 0.00 H new ATOM 0 HA LEU A 5 9.360 -6.274 -2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.707 -5.205 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.869 -4.516 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 5 10.129 -4.770 -5.023 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.885 -2.337 -5.294 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.421 -3.209 -5.806 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.453 -2.367 -4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.308 -3.233 -3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.930 -3.298 -2.376 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.887 -4.764 -2.697 1.00 0.00 H new ATOM 79 N CYS A 6 7.228 -7.237 -1.694 1.00 0.00 N ATOM 80 CA CYS A 6 6.072 -7.926 -1.222 1.00 0.00 C ATOM 81 C CYS A 6 5.027 -6.893 -0.855 1.00 0.00 C ATOM 82 O CYS A 6 5.339 -5.896 -0.189 1.00 0.00 O ATOM 83 CB CYS A 6 6.440 -8.766 -0.008 1.00 0.00 C ATOM 84 SG CYS A 6 7.912 -9.815 -0.251 1.00 0.00 S ATOM 0 H CYS A 6 7.771 -6.780 -0.962 1.00 0.00 H new ATOM 0 HA CYS A 6 5.679 -8.591 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.614 -8.104 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.593 -9.401 0.252 1.00 0.00 H new ATOM 89 N ASP A 7 3.822 -7.096 -1.307 1.00 0.00 N ATOM 90 CA ASP A 7 2.738 -6.167 -1.043 1.00 0.00 C ATOM 91 C ASP A 7 2.252 -6.358 0.378 1.00 0.00 C ATOM 92 O ASP A 7 1.668 -7.400 0.714 1.00 0.00 O ATOM 93 CB ASP A 7 1.578 -6.380 -2.031 1.00 0.00 C ATOM 94 CG ASP A 7 1.974 -6.189 -3.478 1.00 0.00 C ATOM 95 OD1 ASP A 7 1.897 -5.069 -3.998 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.358 -7.184 -4.133 1.00 0.00 O ATOM 0 H ASP A 7 3.555 -7.905 -1.868 1.00 0.00 H new ATOM 0 HA ASP A 7 3.107 -5.150 -1.172 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.181 -7.387 -1.901 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.773 -5.686 -1.788 1.00 0.00 H new ATOM 101 N VAL A 8 2.536 -5.404 1.225 1.00 0.00 N ATOM 102 CA VAL A 8 2.140 -5.474 2.611 1.00 0.00 C ATOM 103 C VAL A 8 0.925 -4.570 2.838 1.00 0.00 C ATOM 104 O VAL A 8 0.957 -3.385 2.482 1.00 0.00 O ATOM 105 CB VAL A 8 3.336 -5.128 3.597 1.00 0.00 C ATOM 106 CG1 VAL A 8 3.890 -3.731 3.404 1.00 0.00 C ATOM 107 CG2 VAL A 8 2.954 -5.331 5.048 1.00 0.00 C ATOM 0 H VAL A 8 3.047 -4.557 0.976 1.00 0.00 H new ATOM 0 HA VAL A 8 1.859 -6.502 2.841 1.00 0.00 H new ATOM 0 HB VAL A 8 4.126 -5.832 3.337 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.704 -3.562 4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.265 -3.626 2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.101 -2.999 3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.802 -5.082 5.686 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.112 -4.685 5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.673 -6.372 5.208 1.00 0.00 H new ATOM 117 N PRO A 9 -0.186 -5.139 3.354 1.00 0.00 N ATOM 118 CA PRO A 9 -1.418 -4.387 3.619 1.00 0.00 C ATOM 119 C PRO A 9 -1.144 -3.155 4.465 1.00 0.00 C ATOM 120 O PRO A 9 -0.659 -3.263 5.594 1.00 0.00 O ATOM 121 CB PRO A 9 -2.277 -5.381 4.399 1.00 0.00 C ATOM 122 CG PRO A 9 -1.806 -6.713 3.956 1.00 0.00 C ATOM 123 CD PRO A 9 -0.335 -6.566 3.713 1.00 0.00 C ATOM 0 HA PRO A 9 -1.889 -4.024 2.706 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.152 -5.254 5.474 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.337 -5.244 4.183 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.003 -7.470 4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.322 -7.029 3.050 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.246 -6.820 4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.007 -7.220 2.910 1.00 0.00 H new ATOM 131 N SER A 10 -1.412 -2.001 3.914 1.00 0.00 N ATOM 132 CA SER A 10 -1.163 -0.768 4.591 1.00 0.00 C ATOM 133 C SER A 10 -2.196 -0.565 5.688 1.00 0.00 C ATOM 134 O SER A 10 -3.368 -0.265 5.413 1.00 0.00 O ATOM 135 CB SER A 10 -1.195 0.390 3.585 1.00 0.00 C ATOM 136 OG SER A 10 -0.858 1.635 4.174 1.00 0.00 O ATOM 0 H SER A 10 -1.810 -1.895 2.981 1.00 0.00 H new ATOM 0 HA SER A 10 -0.176 -0.796 5.052 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.502 0.178 2.771 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.191 0.458 3.146 1.00 0.00 H new ATOM 0 HG SER A 10 -0.891 2.339 3.493 1.00 0.00 H new ATOM 142 N GLY A 11 -1.767 -0.749 6.927 1.00 0.00 N ATOM 143 CA GLY A 11 -2.637 -0.547 8.060 1.00 0.00 C ATOM 144 C GLY A 11 -2.887 0.919 8.266 1.00 0.00 C ATOM 145 O GLY A 11 -3.898 1.323 8.855 1.00 0.00 O ATOM 0 H GLY A 11 -0.819 -1.038 7.167 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.582 -1.066 7.899 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.186 -0.976 8.955 1.00 0.00 H new ATOM 149 N THR A 12 -1.962 1.721 7.771 1.00 0.00 N ATOM 150 CA THR A 12 -2.068 3.148 7.810 1.00 0.00 C ATOM 151 C THR A 12 -3.197 3.648 6.904 1.00 0.00 C ATOM 152 O THR A 12 -3.826 4.661 7.186 1.00 0.00 O ATOM 153 CB THR A 12 -0.722 3.799 7.417 1.00 0.00 C ATOM 154 OG1 THR A 12 -0.087 3.027 6.380 1.00 0.00 O ATOM 155 CG2 THR A 12 0.214 3.896 8.606 1.00 0.00 C ATOM 0 H THR A 12 -1.108 1.384 7.327 1.00 0.00 H new ATOM 0 HA THR A 12 -2.311 3.440 8.832 1.00 0.00 H new ATOM 0 HB THR A 12 -0.933 4.806 7.058 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.767 2.689 5.761 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.151 4.358 8.295 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.249 4.502 9.385 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.414 2.897 8.994 1.00 0.00 H new ATOM 163 N TRP A 13 -3.492 2.900 5.866 1.00 0.00 N ATOM 164 CA TRP A 13 -4.510 3.299 4.926 1.00 0.00 C ATOM 165 C TRP A 13 -5.860 2.781 5.387 1.00 0.00 C ATOM 166 O TRP A 13 -5.963 1.658 5.889 1.00 0.00 O ATOM 167 CB TRP A 13 -4.191 2.762 3.538 1.00 0.00 C ATOM 168 CG TRP A 13 -5.108 3.279 2.476 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.269 2.713 2.034 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.930 4.471 1.716 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.824 3.494 1.061 1.00 0.00 N ATOM 172 CE2 TRP A 13 -6.021 4.575 0.845 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.953 5.464 1.694 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -6.165 5.632 -0.038 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -4.098 6.512 0.818 1.00 0.00 C ATOM 176 CH2 TRP A 13 -5.197 6.590 -0.039 1.00 0.00 C ATOM 0 H TRP A 13 -3.040 2.011 5.652 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.539 4.388 4.877 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.165 3.026 3.282 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.245 1.674 3.556 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.686 1.786 2.399 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.699 3.300 0.574 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.099 5.411 2.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -7.014 5.694 -0.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.349 7.289 0.792 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.281 7.427 -0.716 1.00 0.00 H new ATOM 187 N SER A 14 -6.877 3.573 5.224 1.00 0.00 N ATOM 188 CA SER A 14 -8.198 3.187 5.626 1.00 0.00 C ATOM 189 C SER A 14 -9.167 3.355 4.457 1.00 0.00 C ATOM 190 O SER A 14 -9.369 4.468 3.969 1.00 0.00 O ATOM 191 CB SER A 14 -8.634 4.054 6.810 1.00 0.00 C ATOM 192 OG SER A 14 -7.635 4.040 7.844 1.00 0.00 O ATOM 0 H SER A 14 -6.816 4.503 4.810 1.00 0.00 H new ATOM 0 HA SER A 14 -8.200 2.140 5.928 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.804 5.077 6.475 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.581 3.687 7.207 1.00 0.00 H new ATOM 0 HG SER A 14 -7.930 4.601 8.592 1.00 0.00 H new ATOM 198 N GLY A 15 -9.699 2.259 3.976 1.00 0.00 N ATOM 199 CA GLY A 15 -10.692 2.320 2.939 1.00 0.00 C ATOM 200 C GLY A 15 -10.159 1.959 1.576 1.00 0.00 C ATOM 201 O GLY A 15 -9.163 1.231 1.449 1.00 0.00 O ATOM 0 H GLY A 15 -9.460 1.317 4.287 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.511 1.646 3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.107 3.327 2.903 1.00 0.00 H new ATOM 205 N HIS A 16 -10.819 2.474 0.565 1.00 0.00 N ATOM 206 CA HIS A 16 -10.476 2.221 -0.822 1.00 0.00 C ATOM 207 C HIS A 16 -9.260 3.037 -1.247 1.00 0.00 C ATOM 208 O HIS A 16 -9.155 4.228 -0.953 1.00 0.00 O ATOM 209 CB HIS A 16 -11.704 2.506 -1.734 1.00 0.00 C ATOM 210 CG HIS A 16 -11.443 2.500 -3.229 1.00 0.00 C ATOM 211 ND1 HIS A 16 -11.548 1.390 -4.041 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.082 3.522 -4.049 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.245 1.761 -5.291 1.00 0.00 C ATOM 214 NE2 HIS A 16 -10.958 3.047 -5.351 1.00 0.00 N ATOM 0 H HIS A 16 -11.623 3.091 0.681 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.207 1.170 -0.929 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.472 1.763 -1.517 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.115 3.478 -1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.917 4.543 -3.739 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.237 1.094 -6.140 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.699 3.582 -6.180 1.00 0.00 H new ATOM 222 N CYS A 17 -8.345 2.382 -1.900 1.00 0.00 N ATOM 223 CA CYS A 17 -7.171 3.011 -2.432 1.00 0.00 C ATOM 224 C CYS A 17 -7.491 3.532 -3.815 1.00 0.00 C ATOM 225 O CYS A 17 -7.528 2.768 -4.791 1.00 0.00 O ATOM 226 CB CYS A 17 -6.011 2.014 -2.506 1.00 0.00 C ATOM 227 SG CYS A 17 -4.381 2.736 -2.926 1.00 0.00 S ATOM 0 H CYS A 17 -8.394 1.379 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.871 3.831 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.928 1.507 -1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.255 1.253 -3.248 1.00 0.00 H new ATOM 232 N GLY A 18 -7.820 4.790 -3.884 1.00 0.00 N ATOM 233 CA GLY A 18 -8.088 5.402 -5.151 1.00 0.00 C ATOM 234 C GLY A 18 -6.938 6.265 -5.562 1.00 0.00 C ATOM 235 O GLY A 18 -6.604 6.363 -6.743 1.00 0.00 O ATOM 0 H GLY A 18 -7.909 5.410 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.263 4.634 -5.904 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.997 6.000 -5.089 1.00 0.00 H new ATOM 239 N SER A 19 -6.333 6.892 -4.589 1.00 0.00 N ATOM 240 CA SER A 19 -5.187 7.702 -4.804 1.00 0.00 C ATOM 241 C SER A 19 -3.914 6.886 -4.567 1.00 0.00 C ATOM 242 O SER A 19 -3.490 6.694 -3.419 1.00 0.00 O ATOM 243 CB SER A 19 -5.235 8.908 -3.885 1.00 0.00 C ATOM 244 OG SER A 19 -6.412 9.672 -4.116 1.00 0.00 O ATOM 0 H SER A 19 -6.634 6.847 -3.616 1.00 0.00 H new ATOM 0 HA SER A 19 -5.179 8.051 -5.836 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.207 8.580 -2.846 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.355 9.530 -4.047 1.00 0.00 H new ATOM 0 HG SER A 19 -6.425 10.444 -3.512 1.00 0.00 H new ATOM 250 N SER A 20 -3.332 6.398 -5.642 1.00 0.00 N ATOM 251 CA SER A 20 -2.136 5.583 -5.593 1.00 0.00 C ATOM 252 C SER A 20 -0.951 6.370 -5.000 1.00 0.00 C ATOM 253 O SER A 20 -0.137 5.821 -4.249 1.00 0.00 O ATOM 254 CB SER A 20 -1.825 5.101 -7.005 1.00 0.00 C ATOM 255 OG SER A 20 -2.993 4.515 -7.585 1.00 0.00 O ATOM 0 H SER A 20 -3.681 6.558 -6.587 1.00 0.00 H new ATOM 0 HA SER A 20 -2.303 4.725 -4.941 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.484 5.936 -7.617 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.015 4.372 -6.980 1.00 0.00 H new ATOM 0 HG SER A 20 -3.438 3.947 -6.922 1.00 0.00 H new ATOM 261 N SER A 21 -0.896 7.656 -5.296 1.00 0.00 N ATOM 262 CA SER A 21 0.157 8.510 -4.808 1.00 0.00 C ATOM 263 C SER A 21 0.038 8.721 -3.302 1.00 0.00 C ATOM 264 O SER A 21 1.035 8.763 -2.597 1.00 0.00 O ATOM 265 CB SER A 21 0.110 9.825 -5.551 1.00 0.00 C ATOM 266 OG SER A 21 0.167 9.581 -6.952 1.00 0.00 O ATOM 0 H SER A 21 -1.582 8.132 -5.882 1.00 0.00 H new ATOM 0 HA SER A 21 1.120 8.033 -4.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.805 10.363 -5.302 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.945 10.457 -5.247 1.00 0.00 H new ATOM 0 HG SER A 21 0.135 10.434 -7.434 1.00 0.00 H new ATOM 272 N LYS A 22 -1.189 8.817 -2.805 1.00 0.00 N ATOM 273 CA LYS A 22 -1.393 8.972 -1.376 1.00 0.00 C ATOM 274 C LYS A 22 -1.093 7.679 -0.662 1.00 0.00 C ATOM 275 O LYS A 22 -0.558 7.696 0.425 1.00 0.00 O ATOM 276 CB LYS A 22 -2.794 9.470 -1.029 1.00 0.00 C ATOM 277 CG LYS A 22 -3.069 10.894 -1.461 1.00 0.00 C ATOM 278 CD LYS A 22 -4.420 11.371 -0.955 1.00 0.00 C ATOM 279 CE LYS A 22 -4.645 12.842 -1.272 1.00 0.00 C ATOM 280 NZ LYS A 22 -3.609 13.703 -0.654 1.00 0.00 N ATOM 0 H LYS A 22 -2.043 8.791 -3.362 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.698 9.740 -1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.527 8.812 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.938 9.395 0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.284 11.549 -1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.042 10.958 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.211 10.774 -1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.482 11.216 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.640 12.986 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.629 13.144 -0.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.947 14.686 -0.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.417 13.375 0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.736 13.653 -1.216 1.00 0.00 H new ATOM 294 N CYS A 23 -1.436 6.571 -1.305 1.00 0.00 N ATOM 295 CA CYS A 23 -1.148 5.227 -0.800 1.00 0.00 C ATOM 296 C CYS A 23 0.326 5.099 -0.444 1.00 0.00 C ATOM 297 O CYS A 23 0.689 4.837 0.719 1.00 0.00 O ATOM 298 CB CYS A 23 -1.527 4.198 -1.878 1.00 0.00 C ATOM 299 SG CYS A 23 -0.978 2.479 -1.582 1.00 0.00 S ATOM 0 H CYS A 23 -1.926 6.575 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.732 5.044 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.612 4.198 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.113 4.531 -2.830 1.00 0.00 H new ATOM 304 N SER A 24 1.161 5.363 -1.419 1.00 0.00 N ATOM 305 CA SER A 24 2.565 5.260 -1.262 1.00 0.00 C ATOM 306 C SER A 24 3.106 6.299 -0.288 1.00 0.00 C ATOM 307 O SER A 24 3.753 5.949 0.715 1.00 0.00 O ATOM 308 CB SER A 24 3.208 5.394 -2.628 1.00 0.00 C ATOM 309 OG SER A 24 2.640 6.474 -3.355 1.00 0.00 O ATOM 0 H SER A 24 0.867 5.658 -2.350 1.00 0.00 H new ATOM 0 HA SER A 24 2.809 4.288 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.281 5.551 -2.515 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.079 4.467 -3.187 1.00 0.00 H new ATOM 0 HG SER A 24 3.072 6.541 -4.232 1.00 0.00 H new ATOM 315 N GLN A 25 2.785 7.559 -0.561 1.00 0.00 N ATOM 316 CA GLN A 25 3.282 8.682 0.199 1.00 0.00 C ATOM 317 C GLN A 25 2.942 8.559 1.667 1.00 0.00 C ATOM 318 O GLN A 25 3.792 8.734 2.480 1.00 0.00 O ATOM 319 CB GLN A 25 2.737 9.994 -0.370 1.00 0.00 C ATOM 320 CG GLN A 25 3.273 11.251 0.289 1.00 0.00 C ATOM 321 CD GLN A 25 2.808 12.501 -0.421 1.00 0.00 C ATOM 322 OE1 GLN A 25 1.770 13.088 -0.095 1.00 0.00 O ATOM 323 NE2 GLN A 25 3.551 12.908 -1.411 1.00 0.00 N ATOM 0 H GLN A 25 2.165 7.824 -1.326 1.00 0.00 H new ATOM 0 HA GLN A 25 4.369 8.684 0.113 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.967 10.034 -1.435 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.651 9.989 -0.278 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.949 11.282 1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.363 11.221 0.296 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.402 12.400 -1.653 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.282 13.735 -1.944 1.00 0.00 H new ATOM 332 N GLN A 26 1.719 8.182 1.982 1.00 0.00 N ATOM 333 CA GLN A 26 1.269 8.122 3.368 1.00 0.00 C ATOM 334 C GLN A 26 2.058 7.120 4.199 1.00 0.00 C ATOM 335 O GLN A 26 2.598 7.477 5.250 1.00 0.00 O ATOM 336 CB GLN A 26 -0.223 7.825 3.455 1.00 0.00 C ATOM 337 CG GLN A 26 -0.774 7.849 4.866 1.00 0.00 C ATOM 338 CD GLN A 26 -2.249 7.542 4.927 1.00 0.00 C ATOM 339 OE1 GLN A 26 -3.010 7.826 4.005 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.668 6.986 6.011 1.00 0.00 N ATOM 0 H GLN A 26 1.013 7.911 1.298 1.00 0.00 H new ATOM 0 HA GLN A 26 1.454 9.110 3.790 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.764 8.554 2.852 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.414 6.845 3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.232 7.125 5.474 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.594 8.831 5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.009 6.763 6.757 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.658 6.769 6.123 1.00 0.00 H new ATOM 349 N CYS A 27 2.173 5.887 3.742 1.00 0.00 N ATOM 350 CA CYS A 27 2.841 4.909 4.581 1.00 0.00 C ATOM 351 C CYS A 27 4.352 5.130 4.596 1.00 0.00 C ATOM 352 O CYS A 27 5.025 4.916 5.641 1.00 0.00 O ATOM 353 CB CYS A 27 2.447 3.453 4.262 1.00 0.00 C ATOM 354 SG CYS A 27 2.954 2.776 2.650 1.00 0.00 S ATOM 0 H CYS A 27 1.832 5.549 2.842 1.00 0.00 H new ATOM 0 HA CYS A 27 2.482 5.074 5.597 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.864 2.814 5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.362 3.375 4.333 1.00 0.00 H new ATOM 359 N LYS A 28 4.864 5.617 3.472 1.00 0.00 N ATOM 360 CA LYS A 28 6.268 5.961 3.306 1.00 0.00 C ATOM 361 C LYS A 28 6.631 7.169 4.185 1.00 0.00 C ATOM 362 O LYS A 28 7.673 7.176 4.856 1.00 0.00 O ATOM 363 CB LYS A 28 6.517 6.237 1.819 1.00 0.00 C ATOM 364 CG LYS A 28 7.861 6.800 1.431 1.00 0.00 C ATOM 365 CD LYS A 28 7.940 6.915 -0.086 1.00 0.00 C ATOM 366 CE LYS A 28 9.143 7.710 -0.524 1.00 0.00 C ATOM 367 NZ LYS A 28 9.334 7.679 -1.999 1.00 0.00 N ATOM 0 H LYS A 28 4.304 5.786 2.637 1.00 0.00 H new ATOM 0 HA LYS A 28 6.907 5.138 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.374 5.303 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.750 6.929 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.004 7.779 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.659 6.155 1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.984 5.918 -0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.034 7.389 -0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.032 8.744 -0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.034 7.315 -0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.099 8.332 -2.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.584 6.714 -2.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.453 7.969 -2.469 1.00 0.00 H new ATOM 381 N ASP A 29 5.758 8.160 4.194 1.00 0.00 N ATOM 382 CA ASP A 29 5.920 9.370 5.009 1.00 0.00 C ATOM 383 C ASP A 29 5.901 9.003 6.471 1.00 0.00 C ATOM 384 O ASP A 29 6.668 9.550 7.266 1.00 0.00 O ATOM 385 CB ASP A 29 4.794 10.368 4.714 1.00 0.00 C ATOM 386 CG ASP A 29 4.911 11.660 5.467 1.00 0.00 C ATOM 387 OD1 ASP A 29 5.610 12.582 4.982 1.00 0.00 O ATOM 388 OD2 ASP A 29 4.268 11.810 6.527 1.00 0.00 O ATOM 0 H ASP A 29 4.906 8.156 3.634 1.00 0.00 H new ATOM 0 HA ASP A 29 6.875 9.834 4.762 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.783 10.582 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.838 9.904 4.956 1.00 0.00 H new ATOM 393 N ARG A 30 5.020 8.064 6.818 1.00 0.00 N ATOM 394 CA ARG A 30 4.926 7.541 8.136 1.00 0.00 C ATOM 395 C ARG A 30 6.239 6.858 8.555 1.00 0.00 C ATOM 396 O ARG A 30 7.059 7.489 9.190 1.00 0.00 O ATOM 397 CB ARG A 30 3.731 6.581 8.219 1.00 0.00 C ATOM 398 CG ARG A 30 3.560 5.876 9.538 1.00 0.00 C ATOM 399 CD ARG A 30 3.463 6.837 10.713 1.00 0.00 C ATOM 400 NE ARG A 30 2.358 7.785 10.593 1.00 0.00 N ATOM 401 CZ ARG A 30 1.920 8.568 11.586 1.00 0.00 C ATOM 402 NH1 ARG A 30 2.513 8.521 12.784 1.00 0.00 N ATOM 403 NH2 ARG A 30 0.902 9.401 11.374 1.00 0.00 N ATOM 0 H ARG A 30 4.352 7.655 6.165 1.00 0.00 H new ATOM 0 HA ARG A 30 4.761 8.359 8.837 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.821 7.141 8.005 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.835 5.830 7.436 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.660 5.262 9.502 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.401 5.201 9.695 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.344 6.265 11.633 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.399 7.389 10.800 1.00 0.00 H new ATOM 0 HE ARG A 30 1.888 7.855 9.690 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.298 7.889 12.940 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.180 9.117 13.542 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.458 9.441 10.456 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.566 9.999 12.129 1.00 0.00 H new ATOM 417 N GLU A 31 6.425 5.604 8.139 1.00 0.00 N ATOM 418 CA GLU A 31 7.587 4.741 8.470 1.00 0.00 C ATOM 419 C GLU A 31 7.399 3.397 7.822 1.00 0.00 C ATOM 420 O GLU A 31 6.856 2.486 8.448 1.00 0.00 O ATOM 421 CB GLU A 31 7.795 4.491 9.993 1.00 0.00 C ATOM 422 CG GLU A 31 8.530 5.568 10.757 1.00 0.00 C ATOM 423 CD GLU A 31 8.662 5.237 12.211 1.00 0.00 C ATOM 424 OE1 GLU A 31 9.614 4.519 12.588 1.00 0.00 O ATOM 425 OE2 GLU A 31 7.805 5.661 13.005 1.00 0.00 O ATOM 0 H GLU A 31 5.750 5.132 7.538 1.00 0.00 H new ATOM 0 HA GLU A 31 8.463 5.276 8.103 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.817 4.353 10.453 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.339 3.554 10.114 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.521 5.705 10.326 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.001 6.515 10.648 1.00 0.00 H new ATOM 432 N HIS A 32 7.744 3.280 6.576 1.00 0.00 N ATOM 433 CA HIS A 32 7.628 2.010 5.893 1.00 0.00 C ATOM 434 C HIS A 32 8.796 1.760 4.982 1.00 0.00 C ATOM 435 O HIS A 32 9.855 1.335 5.438 1.00 0.00 O ATOM 436 CB HIS A 32 6.271 1.804 5.149 1.00 0.00 C ATOM 437 CG HIS A 32 5.096 1.460 6.036 1.00 0.00 C ATOM 438 ND1 HIS A 32 4.349 2.390 6.722 1.00 0.00 N ATOM 439 CD2 HIS A 32 4.548 0.254 6.335 1.00 0.00 C ATOM 440 CE1 HIS A 32 3.394 1.748 7.406 1.00 0.00 C ATOM 441 NE2 HIS A 32 3.468 0.442 7.206 1.00 0.00 N ATOM 0 H HIS A 32 8.109 4.042 6.005 1.00 0.00 H new ATOM 0 HA HIS A 32 7.643 1.260 6.684 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.035 2.714 4.598 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.395 1.009 4.413 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.498 3.399 6.711 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.891 -0.699 5.960 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.662 2.231 8.036 1.00 0.00 H new ATOM 449 N PHE A 33 8.631 2.073 3.711 1.00 0.00 N ATOM 450 CA PHE A 33 9.625 1.774 2.706 1.00 0.00 C ATOM 451 C PHE A 33 9.614 2.862 1.660 1.00 0.00 C ATOM 452 O PHE A 33 8.544 3.393 1.327 1.00 0.00 O ATOM 453 CB PHE A 33 9.329 0.392 2.051 1.00 0.00 C ATOM 454 CG PHE A 33 9.348 -0.750 3.041 1.00 0.00 C ATOM 455 CD1 PHE A 33 10.554 -1.307 3.432 1.00 0.00 C ATOM 456 CD2 PHE A 33 8.168 -1.221 3.632 1.00 0.00 C ATOM 457 CE1 PHE A 33 10.594 -2.312 4.374 1.00 0.00 C ATOM 458 CE2 PHE A 33 8.213 -2.217 4.583 1.00 0.00 C ATOM 459 CZ PHE A 33 9.425 -2.764 4.950 1.00 0.00 C ATOM 0 H PHE A 33 7.801 2.543 3.349 1.00 0.00 H new ATOM 0 HA PHE A 33 10.610 1.729 3.171 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.354 0.428 1.566 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.066 0.201 1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.474 -0.950 2.994 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.217 -0.801 3.340 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.540 -2.746 4.661 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.300 -2.569 5.041 1.00 0.00 H new ATOM 0 HZ PHE A 33 9.459 -3.549 5.691 1.00 0.00 H new ATOM 469 N ALA A 34 10.784 3.165 1.115 1.00 0.00 N ATOM 470 CA ALA A 34 10.952 4.229 0.120 1.00 0.00 C ATOM 471 C ALA A 34 10.205 3.914 -1.168 1.00 0.00 C ATOM 472 O ALA A 34 9.897 4.811 -1.955 1.00 0.00 O ATOM 473 CB ALA A 34 12.422 4.452 -0.174 1.00 0.00 C ATOM 0 H ALA A 34 11.651 2.681 1.348 1.00 0.00 H new ATOM 0 HA ALA A 34 10.529 5.141 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.529 5.245 -0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.937 4.740 0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.859 3.532 -0.562 1.00 0.00 H new ATOM 479 N TYR A 35 9.904 2.642 -1.357 1.00 0.00 N ATOM 480 CA TYR A 35 9.168 2.164 -2.516 1.00 0.00 C ATOM 481 C TYR A 35 7.730 2.657 -2.483 1.00 0.00 C ATOM 482 O TYR A 35 7.076 2.766 -3.520 1.00 0.00 O ATOM 483 CB TYR A 35 9.186 0.630 -2.568 1.00 0.00 C ATOM 484 CG TYR A 35 10.564 0.037 -2.744 1.00 0.00 C ATOM 485 CD1 TYR A 35 11.095 -0.138 -4.006 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.333 -0.341 -1.651 1.00 0.00 C ATOM 487 CE1 TYR A 35 12.352 -0.673 -4.186 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.593 -0.874 -1.818 1.00 0.00 C ATOM 489 CZ TYR A 35 13.098 -1.037 -3.087 1.00 0.00 C ATOM 490 OH TYR A 35 14.352 -1.568 -3.257 1.00 0.00 O ATOM 0 H TYR A 35 10.166 1.903 -0.704 1.00 0.00 H new ATOM 0 HA TYR A 35 9.654 2.558 -3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.749 0.240 -1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 35 8.551 0.297 -3.389 1.00 0.00 H new ATOM 0 HD1 TYR A 35 10.514 0.150 -4.869 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.937 -0.215 -0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 35 12.749 -0.806 -5.181 1.00 0.00 H new ATOM 0 HE2 TYR A 35 13.180 -1.162 -0.958 1.00 0.00 H new ATOM 0 HH TYR A 35 14.743 -1.770 -2.381 1.00 0.00 H new ATOM 500 N GLY A 36 7.250 2.972 -1.298 1.00 0.00 N ATOM 501 CA GLY A 36 5.906 3.418 -1.160 1.00 0.00 C ATOM 502 C GLY A 36 4.944 2.267 -1.215 1.00 0.00 C ATOM 503 O GLY A 36 5.062 1.326 -0.431 1.00 0.00 O ATOM 0 H GLY A 36 7.779 2.923 -0.427 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.791 3.947 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.673 4.129 -1.953 1.00 0.00 H new ATOM 507 N GLY A 37 4.058 2.294 -2.173 1.00 0.00 N ATOM 508 CA GLY A 37 3.057 1.295 -2.267 1.00 0.00 C ATOM 509 C GLY A 37 2.215 1.473 -3.486 1.00 0.00 C ATOM 510 O GLY A 37 2.471 2.372 -4.295 1.00 0.00 O ATOM 0 H GLY A 37 4.019 3.008 -2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.525 0.311 -2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.425 1.328 -1.380 1.00 0.00 H new ATOM 514 N ALA A 38 1.226 0.633 -3.616 1.00 0.00 N ATOM 515 CA ALA A 38 0.318 0.658 -4.725 1.00 0.00 C ATOM 516 C ALA A 38 -1.027 0.113 -4.279 1.00 0.00 C ATOM 517 O ALA A 38 -1.126 -0.542 -3.236 1.00 0.00 O ATOM 518 CB ALA A 38 0.873 -0.168 -5.873 1.00 0.00 C ATOM 0 H ALA A 38 1.026 -0.103 -2.939 1.00 0.00 H new ATOM 0 HA ALA A 38 0.192 1.683 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.175 -0.142 -6.710 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.832 0.244 -6.187 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.010 -1.199 -5.547 1.00 0.00 H new ATOM 524 N CYS A 39 -2.039 0.376 -5.046 1.00 0.00 N ATOM 525 CA CYS A 39 -3.377 -0.066 -4.732 1.00 0.00 C ATOM 526 C CYS A 39 -3.577 -1.503 -5.227 1.00 0.00 C ATOM 527 O CYS A 39 -3.310 -1.810 -6.393 1.00 0.00 O ATOM 528 CB CYS A 39 -4.396 0.868 -5.388 1.00 0.00 C ATOM 529 SG CYS A 39 -4.219 2.644 -4.959 1.00 0.00 S ATOM 0 H CYS A 39 -1.968 0.906 -5.915 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.522 -0.043 -3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.317 0.763 -6.470 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.397 0.541 -5.108 1.00 0.00 H new ATOM 534 N HIS A 40 -4.032 -2.368 -4.347 1.00 0.00 N ATOM 535 CA HIS A 40 -4.237 -3.776 -4.651 1.00 0.00 C ATOM 536 C HIS A 40 -5.522 -4.242 -3.942 1.00 0.00 C ATOM 537 O HIS A 40 -5.830 -3.771 -2.854 1.00 0.00 O ATOM 538 CB HIS A 40 -2.989 -4.548 -4.183 1.00 0.00 C ATOM 539 CG HIS A 40 -2.973 -6.014 -4.450 1.00 0.00 C ATOM 540 ND1 HIS A 40 -2.601 -6.570 -5.651 1.00 0.00 N ATOM 541 CD2 HIS A 40 -3.248 -7.048 -3.625 1.00 0.00 C ATOM 542 CE1 HIS A 40 -2.655 -7.892 -5.529 1.00 0.00 C ATOM 543 NE2 HIS A 40 -3.044 -8.240 -4.308 1.00 0.00 N ATOM 0 H HIS A 40 -4.274 -2.115 -3.389 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.365 -3.956 -5.718 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.115 -4.105 -4.661 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.877 -4.396 -3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.574 -6.962 -2.599 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.415 -8.590 -6.317 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.167 -9.186 -3.947 1.00 0.00 H new ATOM 551 N TYR A 41 -6.278 -5.124 -4.549 1.00 0.00 N ATOM 552 CA TYR A 41 -7.575 -5.499 -4.001 1.00 0.00 C ATOM 553 C TYR A 41 -7.453 -6.629 -2.992 1.00 0.00 C ATOM 554 O TYR A 41 -6.895 -7.692 -3.290 1.00 0.00 O ATOM 555 CB TYR A 41 -8.561 -5.898 -5.123 1.00 0.00 C ATOM 556 CG TYR A 41 -10.040 -5.815 -4.731 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.585 -6.618 -3.735 1.00 0.00 C ATOM 558 CD2 TYR A 41 -10.876 -4.904 -5.348 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.909 -6.514 -3.377 1.00 0.00 C ATOM 560 CE2 TYR A 41 -12.200 -4.791 -4.993 1.00 0.00 C ATOM 561 CZ TYR A 41 -12.713 -5.598 -4.010 1.00 0.00 C ATOM 562 OH TYR A 41 -14.031 -5.480 -3.652 1.00 0.00 O ATOM 0 H TYR A 41 -6.027 -5.597 -5.417 1.00 0.00 H new ATOM 0 HA TYR A 41 -7.967 -4.622 -3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.390 -5.253 -5.985 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -8.339 -6.917 -5.439 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -9.956 -7.338 -3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.481 -4.267 -6.126 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -12.314 -7.149 -2.603 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.834 -4.069 -5.487 1.00 0.00 H new ATOM 0 HH TYR A 41 -14.095 -5.333 -2.685 1.00 0.00 H new ATOM 572 N GLN A 42 -7.979 -6.400 -1.807 1.00 0.00 N ATOM 573 CA GLN A 42 -8.050 -7.428 -0.808 1.00 0.00 C ATOM 574 C GLN A 42 -9.412 -7.476 -0.181 1.00 0.00 C ATOM 575 O GLN A 42 -10.290 -8.213 -0.634 1.00 0.00 O ATOM 576 CB GLN A 42 -6.922 -7.347 0.232 1.00 0.00 C ATOM 577 CG GLN A 42 -7.010 -8.432 1.307 1.00 0.00 C ATOM 578 CD GLN A 42 -5.853 -8.424 2.278 1.00 0.00 C ATOM 579 OE1 GLN A 42 -4.742 -8.065 1.937 1.00 0.00 O ATOM 580 NE2 GLN A 42 -6.105 -8.805 3.487 1.00 0.00 N ATOM 0 H GLN A 42 -8.365 -5.501 -1.517 1.00 0.00 H new ATOM 0 HA GLN A 42 -7.890 -8.376 -1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.962 -7.427 -0.277 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -6.948 -6.368 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.939 -8.305 1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.059 -9.407 0.823 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.047 -9.101 3.743 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -5.362 -8.810 4.186 1.00 0.00 H new ATOM 589 N PHE A 43 -9.598 -6.664 0.783 1.00 0.00 N ATOM 590 CA PHE A 43 -10.831 -6.618 1.518 1.00 0.00 C ATOM 591 C PHE A 43 -10.952 -5.266 2.206 1.00 0.00 C ATOM 592 O PHE A 43 -9.960 -4.753 2.727 1.00 0.00 O ATOM 593 CB PHE A 43 -10.855 -7.751 2.567 1.00 0.00 C ATOM 594 CG PHE A 43 -12.160 -7.912 3.300 1.00 0.00 C ATOM 595 CD1 PHE A 43 -13.205 -8.609 2.720 1.00 0.00 C ATOM 596 CD2 PHE A 43 -12.342 -7.374 4.565 1.00 0.00 C ATOM 597 CE1 PHE A 43 -14.404 -8.766 3.381 1.00 0.00 C ATOM 598 CE2 PHE A 43 -13.540 -7.529 5.231 1.00 0.00 C ATOM 599 CZ PHE A 43 -14.573 -8.225 4.639 1.00 0.00 C ATOM 0 H PHE A 43 -8.897 -5.995 1.102 1.00 0.00 H new ATOM 0 HA PHE A 43 -11.671 -6.753 0.836 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.617 -8.691 2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.066 -7.567 3.296 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.079 -9.036 1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.537 -6.828 5.034 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.211 -9.312 2.915 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.669 -7.105 6.216 1.00 0.00 H new ATOM 0 HZ PHE A 43 -15.512 -8.346 5.159 1.00 0.00 H new ATOM 609 N PRO A 44 -12.134 -4.630 2.165 1.00 0.00 N ATOM 610 CA PRO A 44 -13.294 -5.114 1.405 1.00 0.00 C ATOM 611 C PRO A 44 -13.268 -4.565 -0.022 1.00 0.00 C ATOM 612 O PRO A 44 -13.996 -5.021 -0.906 1.00 0.00 O ATOM 613 CB PRO A 44 -14.496 -4.509 2.174 1.00 0.00 C ATOM 614 CG PRO A 44 -13.908 -3.682 3.288 1.00 0.00 C ATOM 615 CD PRO A 44 -12.475 -3.429 2.926 1.00 0.00 C ATOM 0 HA PRO A 44 -13.325 -6.201 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -15.110 -3.895 1.516 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -15.140 -5.294 2.570 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.450 -2.743 3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -13.980 -4.208 4.240 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -12.359 -2.523 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -11.846 -3.314 3.809 1.00 0.00 H new ATOM 623 N SER A 45 -12.385 -3.635 -0.224 1.00 0.00 N ATOM 624 CA SER A 45 -12.249 -2.890 -1.435 1.00 0.00 C ATOM 625 C SER A 45 -10.784 -2.887 -1.842 1.00 0.00 C ATOM 626 O SER A 45 -9.958 -3.575 -1.198 1.00 0.00 O ATOM 627 CB SER A 45 -12.712 -1.458 -1.153 1.00 0.00 C ATOM 628 OG SER A 45 -14.040 -1.447 -0.650 1.00 0.00 O ATOM 0 H SER A 45 -11.707 -3.363 0.488 1.00 0.00 H new ATOM 0 HA SER A 45 -12.843 -3.326 -2.238 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.042 -0.990 -0.432 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.660 -0.867 -2.068 1.00 0.00 H new ATOM 0 HG SER A 45 -14.316 -0.523 -0.475 1.00 0.00 H new ATOM 634 N VAL A 46 -10.470 -2.204 -2.945 1.00 0.00 N ATOM 635 CA VAL A 46 -9.084 -1.975 -3.324 1.00 0.00 C ATOM 636 C VAL A 46 -8.393 -1.291 -2.149 1.00 0.00 C ATOM 637 O VAL A 46 -8.829 -0.245 -1.705 1.00 0.00 O ATOM 638 CB VAL A 46 -8.956 -1.073 -4.584 1.00 0.00 C ATOM 639 CG1 VAL A 46 -7.499 -0.876 -4.951 1.00 0.00 C ATOM 640 CG2 VAL A 46 -9.694 -1.673 -5.760 1.00 0.00 C ATOM 0 H VAL A 46 -11.156 -1.804 -3.585 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.625 -2.933 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.402 -0.108 -4.345 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -7.429 -0.242 -5.835 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.976 -0.401 -4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.043 -1.843 -5.161 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -9.588 -1.021 -6.627 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -9.277 -2.653 -5.990 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -10.750 -1.777 -5.512 1.00 0.00 H new ATOM 650 N LYS A 47 -7.354 -1.881 -1.664 1.00 0.00 N ATOM 651 CA LYS A 47 -6.685 -1.422 -0.478 1.00 0.00 C ATOM 652 C LYS A 47 -5.266 -0.990 -0.850 1.00 0.00 C ATOM 653 O LYS A 47 -4.767 -1.343 -1.909 1.00 0.00 O ATOM 654 CB LYS A 47 -6.676 -2.589 0.538 1.00 0.00 C ATOM 655 CG LYS A 47 -6.044 -2.316 1.898 1.00 0.00 C ATOM 656 CD LYS A 47 -6.798 -1.261 2.687 1.00 0.00 C ATOM 657 CE LYS A 47 -6.221 -1.116 4.089 1.00 0.00 C ATOM 658 NZ LYS A 47 -6.386 -2.349 4.888 1.00 0.00 N ATOM 0 H LYS A 47 -6.933 -2.711 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.192 -0.566 -0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.706 -2.905 0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.152 -3.430 0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -6.012 -3.242 2.473 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.013 -1.992 1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.745 -0.305 2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.852 -1.532 2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.162 -0.868 4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.711 -0.286 4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.269 -2.127 5.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.335 -2.742 4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.670 -3.047 4.602 1.00 0.00 H new ATOM 672 N CYS A 48 -4.661 -0.193 -0.031 1.00 0.00 N ATOM 673 CA CYS A 48 -3.303 0.233 -0.263 1.00 0.00 C ATOM 674 C CYS A 48 -2.346 -0.813 0.267 1.00 0.00 C ATOM 675 O CYS A 48 -2.530 -1.337 1.379 1.00 0.00 O ATOM 676 CB CYS A 48 -3.055 1.576 0.411 1.00 0.00 C ATOM 677 SG CYS A 48 -1.336 2.157 0.377 1.00 0.00 S ATOM 0 H CYS A 48 -5.084 0.185 0.817 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.138 0.351 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.684 2.326 -0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.377 1.507 1.450 1.00 0.00 H new ATOM 682 N PHE A 49 -1.383 -1.156 -0.531 1.00 0.00 N ATOM 683 CA PHE A 49 -0.362 -2.092 -0.161 1.00 0.00 C ATOM 684 C PHE A 49 0.974 -1.470 -0.365 1.00 0.00 C ATOM 685 O PHE A 49 1.333 -1.120 -1.484 1.00 0.00 O ATOM 686 CB PHE A 49 -0.446 -3.375 -0.984 1.00 0.00 C ATOM 687 CG PHE A 49 -1.553 -4.300 -0.597 1.00 0.00 C ATOM 688 CD1 PHE A 49 -2.869 -4.006 -0.881 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.265 -5.481 0.042 1.00 0.00 C ATOM 690 CE1 PHE A 49 -3.870 -4.874 -0.529 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.256 -6.346 0.394 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.559 -6.042 0.110 1.00 0.00 C ATOM 0 H PHE A 49 -1.281 -0.787 -1.477 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.509 -2.351 0.888 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.565 -3.108 -2.034 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.501 -3.908 -0.896 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.114 -3.083 -1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.238 -5.727 0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -4.899 -4.636 -0.755 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.014 -7.271 0.897 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.345 -6.727 0.392 1.00 0.00 H new ATOM 702 N CYS A 50 1.697 -1.319 0.690 1.00 0.00 N ATOM 703 CA CYS A 50 3.012 -0.769 0.617 1.00 0.00 C ATOM 704 C CYS A 50 3.938 -1.871 0.138 1.00 0.00 C ATOM 705 O CYS A 50 3.721 -3.046 0.445 1.00 0.00 O ATOM 706 CB CYS A 50 3.425 -0.221 1.986 1.00 0.00 C ATOM 707 SG CYS A 50 2.168 0.894 2.725 1.00 0.00 S ATOM 0 H CYS A 50 1.396 -1.573 1.631 1.00 0.00 H new ATOM 0 HA CYS A 50 3.058 0.067 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.606 -1.055 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.367 0.319 1.886 1.00 0.00 H new ATOM 712 N LYS A 51 4.911 -1.541 -0.646 1.00 0.00 N ATOM 713 CA LYS A 51 5.772 -2.559 -1.173 1.00 0.00 C ATOM 714 C LYS A 51 7.008 -2.711 -0.341 1.00 0.00 C ATOM 715 O LYS A 51 7.881 -1.838 -0.323 1.00 0.00 O ATOM 716 CB LYS A 51 6.058 -2.349 -2.659 1.00 0.00 C ATOM 717 CG LYS A 51 4.793 -2.487 -3.499 1.00 0.00 C ATOM 718 CD LYS A 51 5.078 -2.569 -4.982 1.00 0.00 C ATOM 719 CE LYS A 51 3.793 -2.832 -5.754 1.00 0.00 C ATOM 720 NZ LYS A 51 4.036 -3.042 -7.192 1.00 0.00 N ATOM 0 H LYS A 51 5.132 -0.588 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 51 5.246 -3.512 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.490 -1.360 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.799 -3.075 -2.994 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.252 -3.381 -3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.140 -1.636 -3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.532 -1.639 -5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.797 -3.365 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.297 -3.710 -5.340 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.114 -1.990 -5.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.132 -3.217 -7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.486 -2.195 -7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.662 -3.862 -7.322 1.00 0.00 H new ATOM 734 N ARG A 52 7.059 -3.803 0.390 1.00 0.00 N ATOM 735 CA ARG A 52 8.153 -4.045 1.271 1.00 0.00 C ATOM 736 C ARG A 52 9.277 -4.751 0.587 1.00 0.00 C ATOM 737 O ARG A 52 9.065 -5.636 -0.245 1.00 0.00 O ATOM 738 CB ARG A 52 7.744 -4.735 2.586 1.00 0.00 C ATOM 739 CG ARG A 52 7.111 -6.103 2.485 1.00 0.00 C ATOM 740 CD ARG A 52 6.767 -6.615 3.880 1.00 0.00 C ATOM 741 NE ARG A 52 6.085 -7.913 3.865 1.00 0.00 N ATOM 742 CZ ARG A 52 5.884 -8.686 4.947 1.00 0.00 C ATOM 743 NH1 ARG A 52 6.215 -8.239 6.159 1.00 0.00 N ATOM 744 NH2 ARG A 52 5.305 -9.879 4.820 1.00 0.00 N ATOM 0 H ARG A 52 6.347 -4.533 0.383 1.00 0.00 H new ATOM 0 HA ARG A 52 8.520 -3.061 1.562 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.632 -4.820 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.047 -4.079 3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.210 -6.053 1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.794 -6.795 1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.683 -6.699 4.465 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.133 -5.884 4.383 1.00 0.00 H new ATOM 0 HE ARG A 52 5.738 -8.254 2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.621 -7.310 6.266 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.062 -8.827 6.979 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.013 -10.209 3.900 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.154 -10.463 5.643 1.00 0.00 H new ATOM 758 N GLN A 53 10.454 -4.338 0.944 1.00 0.00 N ATOM 759 CA GLN A 53 11.677 -4.836 0.392 1.00 0.00 C ATOM 760 C GLN A 53 11.928 -6.232 0.938 1.00 0.00 C ATOM 761 O GLN A 53 12.083 -6.411 2.153 1.00 0.00 O ATOM 762 CB GLN A 53 12.801 -3.896 0.809 1.00 0.00 C ATOM 763 CG GLN A 53 14.134 -4.159 0.149 1.00 0.00 C ATOM 764 CD GLN A 53 15.242 -3.287 0.706 1.00 0.00 C ATOM 765 OE1 GLN A 53 16.405 -3.681 0.722 1.00 0.00 O ATOM 766 NE2 GLN A 53 14.905 -2.108 1.174 1.00 0.00 N ATOM 0 H GLN A 53 10.595 -3.619 1.653 1.00 0.00 H new ATOM 0 HA GLN A 53 11.625 -4.886 -0.696 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.499 -2.872 0.587 1.00 0.00 H new ATOM 0 HB3 GLN A 53 12.928 -3.964 1.889 1.00 0.00 H new ATOM 0 HG2 GLN A 53 14.400 -5.208 0.282 1.00 0.00 H new ATOM 0 HG3 GLN A 53 14.045 -3.986 -0.923 1.00 0.00 H new ATOM 0 HE21 GLN A 53 13.930 -1.808 1.147 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.618 -1.492 1.565 1.00 0.00 H new ATOM 775 N CYS A 54 11.923 -7.202 0.080 1.00 0.00 N ATOM 776 CA CYS A 54 12.133 -8.555 0.496 1.00 0.00 C ATOM 777 C CYS A 54 13.422 -9.076 -0.110 1.00 0.00 C ATOM 778 O CYS A 54 13.380 -9.816 -1.112 1.00 0.00 O ATOM 779 CB CYS A 54 10.924 -9.425 0.105 1.00 0.00 C ATOM 780 SG CYS A 54 9.341 -8.907 0.873 1.00 0.00 S ATOM 781 OXT CYS A 54 14.508 -8.679 0.368 1.00 0.00 O ATOM 0 H CYS A 54 11.775 -7.082 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 54 12.227 -8.598 1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.812 -9.405 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.129 -10.458 0.385 1.00 0.00 H new TER 786 CYS A 54