USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 390 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -154:sc= -0.0435 (180deg=-0.503) USER MOD Set 1.2: A 54 THR OG1 : rot -91:sc= 0.583 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.305 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0147 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0193) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -3.58! C(o=-3.6!,f=-2.4!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 57:sc= 0.708 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.02 X(o=-1,f=-1.3) USER MOD Single : A 31 THR OG1 : rot 163:sc= -0.398 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 179:sc= -4.78! (180deg=-4.98!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -32:sc= 1.18 USER MOD Single : A 49 SER OG : rot 180:sc= -0.339 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -2.1 K(o=-2.1,f=-0.55) USER MOD Single : A 59 SER OG : rot 65:sc= 0.386 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -49.144 18.706 -16.339 1.00 0.00 N ATOM 2 CA GLY A 1 -50.312 17.936 -15.950 1.00 0.00 C ATOM 3 C GLY A 1 -49.947 16.611 -15.312 1.00 0.00 C ATOM 4 O GLY A 1 -49.512 16.567 -14.162 1.00 0.00 O ATOM 0 H1 GLY A 1 -49.447 19.603 -16.770 1.00 0.00 H new ATOM 0 H2 GLY A 1 -48.563 18.904 -15.499 1.00 0.00 H new ATOM 0 H3 GLY A 1 -48.584 18.163 -17.027 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -50.911 18.519 -15.251 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -50.932 17.754 -16.828 1.00 0.00 H new ATOM 8 N SER A 2 -50.126 15.527 -16.060 1.00 0.00 N ATOM 9 CA SER A 2 -49.817 14.192 -15.558 1.00 0.00 C ATOM 10 C SER A 2 -49.877 13.162 -16.682 1.00 0.00 C ATOM 11 O SER A 2 -50.828 12.385 -16.777 1.00 0.00 O ATOM 12 CB SER A 2 -50.792 13.806 -14.444 1.00 0.00 C ATOM 13 OG SER A 2 -50.304 12.702 -13.701 1.00 0.00 O ATOM 0 H SER A 2 -50.483 15.546 -17.015 1.00 0.00 H new ATOM 0 HA SER A 2 -48.804 14.206 -15.156 1.00 0.00 H new ATOM 0 HB2 SER A 2 -50.946 14.656 -13.780 1.00 0.00 H new ATOM 0 HB3 SER A 2 -51.762 13.559 -14.875 1.00 0.00 H new ATOM 0 HG SER A 2 -50.944 12.475 -12.994 1.00 0.00 H new ATOM 18 N SER A 3 -48.855 13.162 -17.532 1.00 0.00 N ATOM 19 CA SER A 3 -48.792 12.231 -18.652 1.00 0.00 C ATOM 20 C SER A 3 -47.713 11.178 -18.423 1.00 0.00 C ATOM 21 O SER A 3 -46.869 10.939 -19.285 1.00 0.00 O ATOM 22 CB SER A 3 -48.516 12.984 -19.955 1.00 0.00 C ATOM 23 OG SER A 3 -49.723 13.325 -20.613 1.00 0.00 O ATOM 0 H SER A 3 -48.059 13.797 -17.466 1.00 0.00 H new ATOM 0 HA SER A 3 -49.756 11.728 -18.728 1.00 0.00 H new ATOM 0 HB2 SER A 3 -47.946 13.889 -19.742 1.00 0.00 H new ATOM 0 HB3 SER A 3 -47.902 12.368 -20.612 1.00 0.00 H new ATOM 0 HG SER A 3 -49.519 13.807 -21.442 1.00 0.00 H new ATOM 28 N GLY A 4 -47.749 10.549 -17.252 1.00 0.00 N ATOM 29 CA GLY A 4 -46.770 9.528 -16.928 1.00 0.00 C ATOM 30 C GLY A 4 -45.613 10.071 -16.111 1.00 0.00 C ATOM 31 O GLY A 4 -45.787 10.453 -14.955 1.00 0.00 O ATOM 0 H GLY A 4 -48.439 10.728 -16.522 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -47.257 8.725 -16.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -46.386 9.092 -17.850 1.00 0.00 H new ATOM 35 N SER A 5 -44.429 10.105 -16.715 1.00 0.00 N ATOM 36 CA SER A 5 -43.238 10.600 -16.035 1.00 0.00 C ATOM 37 C SER A 5 -42.881 9.709 -14.848 1.00 0.00 C ATOM 38 O SER A 5 -43.671 8.862 -14.433 1.00 0.00 O ATOM 39 CB SER A 5 -43.457 12.038 -15.561 1.00 0.00 C ATOM 40 OG SER A 5 -42.931 12.231 -14.259 1.00 0.00 O ATOM 0 H SER A 5 -44.269 9.796 -17.674 1.00 0.00 H new ATOM 0 HA SER A 5 -42.410 10.581 -16.743 1.00 0.00 H new ATOM 0 HB2 SER A 5 -42.980 12.730 -16.256 1.00 0.00 H new ATOM 0 HB3 SER A 5 -44.523 12.267 -15.564 1.00 0.00 H new ATOM 0 HG SER A 5 -43.082 13.158 -13.979 1.00 0.00 H new ATOM 45 N SER A 6 -41.683 9.908 -14.308 1.00 0.00 N ATOM 46 CA SER A 6 -41.218 9.122 -13.171 1.00 0.00 C ATOM 47 C SER A 6 -40.443 9.994 -12.188 1.00 0.00 C ATOM 48 O SER A 6 -40.283 11.195 -12.399 1.00 0.00 O ATOM 49 CB SER A 6 -40.335 7.967 -13.650 1.00 0.00 C ATOM 50 OG SER A 6 -39.238 8.444 -14.409 1.00 0.00 O ATOM 0 H SER A 6 -41.017 10.606 -14.639 1.00 0.00 H new ATOM 0 HA SER A 6 -42.091 8.716 -12.660 1.00 0.00 H new ATOM 0 HB2 SER A 6 -39.970 7.404 -12.791 1.00 0.00 H new ATOM 0 HB3 SER A 6 -40.927 7.279 -14.254 1.00 0.00 H new ATOM 0 HG SER A 6 -38.689 7.687 -14.702 1.00 0.00 H new ATOM 55 N GLY A 7 -39.964 9.379 -11.110 1.00 0.00 N ATOM 56 CA GLY A 7 -39.213 10.113 -10.109 1.00 0.00 C ATOM 57 C GLY A 7 -37.722 10.107 -10.384 1.00 0.00 C ATOM 58 O GLY A 7 -37.226 9.275 -11.143 1.00 0.00 O ATOM 0 H GLY A 7 -40.083 8.385 -10.913 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -39.569 11.143 -10.075 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -39.400 9.678 -9.127 1.00 0.00 H new ATOM 62 N PHE A 8 -37.005 11.039 -9.765 1.00 0.00 N ATOM 63 CA PHE A 8 -35.561 11.140 -9.949 1.00 0.00 C ATOM 64 C PHE A 8 -34.825 10.208 -8.991 1.00 0.00 C ATOM 65 O PHE A 8 -35.402 9.713 -8.024 1.00 0.00 O ATOM 66 CB PHE A 8 -35.098 12.583 -9.733 1.00 0.00 C ATOM 67 CG PHE A 8 -36.208 13.589 -9.830 1.00 0.00 C ATOM 68 CD1 PHE A 8 -37.047 13.612 -10.933 1.00 0.00 C ATOM 69 CD2 PHE A 8 -36.412 14.515 -8.820 1.00 0.00 C ATOM 70 CE1 PHE A 8 -38.069 14.537 -11.026 1.00 0.00 C ATOM 71 CE2 PHE A 8 -37.433 15.442 -8.906 1.00 0.00 C ATOM 72 CZ PHE A 8 -38.263 15.454 -10.011 1.00 0.00 C ATOM 0 H PHE A 8 -37.399 11.735 -9.132 1.00 0.00 H new ATOM 0 HA PHE A 8 -35.327 10.840 -10.971 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -34.631 12.663 -8.752 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -34.333 12.825 -10.471 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -36.900 12.898 -11.730 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -35.765 14.512 -7.955 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -38.715 14.543 -11.891 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -37.582 16.157 -8.110 1.00 0.00 H new ATOM 0 HZ PHE A 8 -39.061 16.178 -10.081 1.00 0.00 H new ATOM 81 N VAL A 9 -33.546 9.975 -9.268 1.00 0.00 N ATOM 82 CA VAL A 9 -32.729 9.104 -8.432 1.00 0.00 C ATOM 83 C VAL A 9 -31.621 9.889 -7.739 1.00 0.00 C ATOM 84 O VAL A 9 -31.016 10.784 -8.329 1.00 0.00 O ATOM 85 CB VAL A 9 -32.099 7.965 -9.256 1.00 0.00 C ATOM 86 CG1 VAL A 9 -31.268 8.529 -10.399 1.00 0.00 C ATOM 87 CG2 VAL A 9 -31.253 7.068 -8.363 1.00 0.00 C ATOM 0 H VAL A 9 -33.053 10.378 -10.065 1.00 0.00 H new ATOM 0 HA VAL A 9 -33.391 8.675 -7.680 1.00 0.00 H new ATOM 0 HB VAL A 9 -32.900 7.363 -9.684 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -30.831 7.710 -10.970 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -31.905 9.127 -11.051 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -30.472 9.155 -9.996 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -30.815 6.268 -8.961 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -30.458 7.656 -7.905 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -31.880 6.636 -7.583 1.00 0.00 H new ATOM 97 N LYS A 10 -31.361 9.548 -6.481 1.00 0.00 N ATOM 98 CA LYS A 10 -30.323 10.218 -5.705 1.00 0.00 C ATOM 99 C LYS A 10 -29.420 9.203 -5.013 1.00 0.00 C ATOM 100 O LYS A 10 -29.843 8.506 -4.090 1.00 0.00 O ATOM 101 CB LYS A 10 -30.956 11.146 -4.666 1.00 0.00 C ATOM 102 CG LYS A 10 -31.024 12.598 -5.108 1.00 0.00 C ATOM 103 CD LYS A 10 -32.307 12.890 -5.867 1.00 0.00 C ATOM 104 CE LYS A 10 -32.830 14.286 -5.564 1.00 0.00 C ATOM 105 NZ LYS A 10 -34.292 14.282 -5.283 1.00 0.00 N ATOM 0 H LYS A 10 -31.855 8.812 -5.977 1.00 0.00 H new ATOM 0 HA LYS A 10 -29.715 10.809 -6.390 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -31.964 10.795 -4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -30.385 11.083 -3.740 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -30.960 13.248 -4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -30.166 12.828 -5.740 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -32.128 12.792 -6.938 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -33.064 12.152 -5.602 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -32.297 14.695 -4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -32.625 14.942 -6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -34.609 15.252 -5.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -34.804 13.915 -6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -34.486 13.676 -4.460 1.00 0.00 H new ATOM 115 N THR A 11 -28.171 9.125 -5.464 1.00 0.00 N ATOM 116 CA THR A 11 -27.208 8.196 -4.888 1.00 0.00 C ATOM 117 C THR A 11 -26.423 8.849 -3.754 1.00 0.00 C ATOM 118 O THR A 11 -25.941 9.974 -3.888 1.00 0.00 O ATOM 119 CB THR A 11 -26.219 7.681 -5.951 1.00 0.00 C ATOM 120 OG1 THR A 11 -26.630 8.113 -7.252 1.00 0.00 O ATOM 121 CG2 THR A 11 -26.133 6.163 -5.919 1.00 0.00 C ATOM 0 H THR A 11 -27.804 9.694 -6.226 1.00 0.00 H new ATOM 0 HA THR A 11 -27.778 7.354 -4.494 1.00 0.00 H new ATOM 0 HB THR A 11 -25.234 8.090 -5.727 1.00 0.00 H new ATOM 0 HG1 THR A 11 -25.995 7.783 -7.922 1.00 0.00 H new ATOM 0 HG21 THR A 11 -25.429 5.822 -6.678 1.00 0.00 H new ATOM 0 HG22 THR A 11 -25.792 5.839 -4.936 1.00 0.00 H new ATOM 0 HG23 THR A 11 -27.117 5.739 -6.120 1.00 0.00 H new ATOM 129 N VAL A 12 -26.299 8.136 -2.640 1.00 0.00 N ATOM 130 CA VAL A 12 -25.572 8.646 -1.484 1.00 0.00 C ATOM 131 C VAL A 12 -24.073 8.705 -1.760 1.00 0.00 C ATOM 132 O VAL A 12 -23.360 7.720 -1.577 1.00 0.00 O ATOM 133 CB VAL A 12 -25.819 7.775 -0.236 1.00 0.00 C ATOM 134 CG1 VAL A 12 -25.028 8.307 0.950 1.00 0.00 C ATOM 135 CG2 VAL A 12 -27.304 7.717 0.086 1.00 0.00 C ATOM 0 H VAL A 12 -26.692 7.204 -2.513 1.00 0.00 H new ATOM 0 HA VAL A 12 -25.944 9.653 -1.295 1.00 0.00 H new ATOM 0 HB VAL A 12 -25.476 6.762 -0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -25.214 7.680 1.822 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -23.964 8.293 0.714 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -25.338 9.330 1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -27.461 7.098 0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -27.674 8.724 0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -27.843 7.287 -0.758 1.00 0.00 H new ATOM 145 N GLU A 13 -23.604 9.869 -2.201 1.00 0.00 N ATOM 146 CA GLU A 13 -22.190 10.057 -2.501 1.00 0.00 C ATOM 147 C GLU A 13 -21.407 10.407 -1.240 1.00 0.00 C ATOM 148 O GLU A 13 -21.603 11.468 -0.648 1.00 0.00 O ATOM 149 CB GLU A 13 -22.010 11.158 -3.548 1.00 0.00 C ATOM 150 CG GLU A 13 -22.728 10.875 -4.858 1.00 0.00 C ATOM 151 CD GLU A 13 -21.772 10.513 -5.980 1.00 0.00 C ATOM 152 OE1 GLU A 13 -20.608 10.174 -5.681 1.00 0.00 O ATOM 153 OE2 GLU A 13 -22.191 10.569 -7.155 1.00 0.00 O ATOM 0 H GLU A 13 -24.182 10.694 -2.358 1.00 0.00 H new ATOM 0 HA GLU A 13 -21.802 9.119 -2.899 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -22.375 12.100 -3.139 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -20.946 11.288 -3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -23.436 10.059 -4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -23.307 11.752 -5.148 1.00 0.00 H new ATOM 158 N ASP A 14 -20.518 9.506 -0.833 1.00 0.00 N ATOM 159 CA ASP A 14 -19.704 9.719 0.358 1.00 0.00 C ATOM 160 C ASP A 14 -18.221 9.552 0.039 1.00 0.00 C ATOM 161 O ASP A 14 -17.808 9.646 -1.117 1.00 0.00 O ATOM 162 CB ASP A 14 -20.113 8.745 1.462 1.00 0.00 C ATOM 163 CG ASP A 14 -19.316 7.456 1.423 1.00 0.00 C ATOM 164 OD1 ASP A 14 -19.343 6.771 0.379 1.00 0.00 O ATOM 165 OD2 ASP A 14 -18.662 7.134 2.437 1.00 0.00 O ATOM 0 H ASP A 14 -20.343 8.622 -1.311 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.871 10.739 0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -19.978 9.223 2.432 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -21.174 8.515 1.365 1.00 0.00 H new ATOM 169 N LYS A 15 -17.424 9.304 1.072 1.00 0.00 N ATOM 170 CA LYS A 15 -15.986 9.124 0.904 1.00 0.00 C ATOM 171 C LYS A 15 -15.418 8.232 2.003 1.00 0.00 C ATOM 172 O LYS A 15 -16.149 7.764 2.876 1.00 0.00 O ATOM 173 CB LYS A 15 -15.276 10.480 0.915 1.00 0.00 C ATOM 174 CG LYS A 15 -15.659 11.357 2.094 1.00 0.00 C ATOM 175 CD LYS A 15 -15.457 12.830 1.782 1.00 0.00 C ATOM 176 CE LYS A 15 -15.436 13.671 3.050 1.00 0.00 C ATOM 177 NZ LYS A 15 -14.957 15.056 2.788 1.00 0.00 N ATOM 0 H LYS A 15 -17.749 9.223 2.035 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.816 8.640 -0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.198 10.316 0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.506 11.009 -0.010 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.702 11.180 2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.060 11.083 2.962 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.521 12.963 1.240 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.256 13.177 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.438 13.708 3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.791 13.197 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.812 15.550 3.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.059 15.020 2.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.666 15.568 2.224 1.00 0.00 H new ATOM 187 N TYR A 16 -14.111 8.001 1.954 1.00 0.00 N ATOM 188 CA TYR A 16 -13.445 7.165 2.945 1.00 0.00 C ATOM 189 C TYR A 16 -12.426 7.971 3.744 1.00 0.00 C ATOM 190 O TYR A 16 -12.104 9.108 3.394 1.00 0.00 O ATOM 191 CB TYR A 16 -12.755 5.981 2.264 1.00 0.00 C ATOM 192 CG TYR A 16 -13.649 5.228 1.306 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.802 5.648 -0.009 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.341 4.095 1.717 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.619 4.962 -0.888 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.159 3.402 0.845 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.295 3.840 -0.455 1.00 0.00 C ATOM 198 OH TYR A 16 -16.109 3.154 -1.328 1.00 0.00 O ATOM 0 H TYR A 16 -13.492 8.381 1.238 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.203 6.789 3.633 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.881 6.343 1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.395 5.293 3.028 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.274 6.526 -0.351 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.238 3.750 2.735 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.727 5.302 -1.907 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.689 2.522 1.180 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.511 2.388 -0.867 1.00 0.00 H new ATOM 207 N LYS A 17 -11.921 7.377 4.819 1.00 0.00 N ATOM 208 CA LYS A 17 -10.936 8.037 5.668 1.00 0.00 C ATOM 209 C LYS A 17 -10.027 7.014 6.343 1.00 0.00 C ATOM 210 O LYS A 17 -10.480 5.950 6.766 1.00 0.00 O ATOM 211 CB LYS A 17 -11.638 8.890 6.729 1.00 0.00 C ATOM 212 CG LYS A 17 -10.784 9.156 7.956 1.00 0.00 C ATOM 213 CD LYS A 17 -11.279 8.373 9.160 1.00 0.00 C ATOM 214 CE LYS A 17 -12.213 9.208 10.023 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.530 8.543 10.223 1.00 0.00 N ATOM 0 H LYS A 17 -12.178 6.438 5.124 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.323 8.682 5.038 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.928 9.842 6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.556 8.389 7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.749 8.886 7.746 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.795 10.222 8.184 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.798 7.476 8.823 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.428 8.044 9.756 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.747 9.389 10.992 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.365 10.181 9.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.136 9.145 10.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.987 8.393 9.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.388 7.626 10.692 1.00 0.00 H new ATOM 225 N CYS A 18 -8.744 7.345 6.442 1.00 0.00 N ATOM 226 CA CYS A 18 -7.772 6.457 7.066 1.00 0.00 C ATOM 227 C CYS A 18 -8.095 6.247 8.543 1.00 0.00 C ATOM 228 O CYS A 18 -8.487 7.183 9.241 1.00 0.00 O ATOM 229 CB CYS A 18 -6.360 7.028 6.919 1.00 0.00 C ATOM 230 SG CYS A 18 -5.092 6.134 7.874 1.00 0.00 S ATOM 0 H CYS A 18 -8.354 8.222 6.098 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.822 5.493 6.560 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.082 7.014 5.865 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.367 8.072 7.233 1.00 0.00 H new ATOM 234 N GLU A 19 -7.927 5.014 9.011 1.00 0.00 N ATOM 235 CA GLU A 19 -8.202 4.683 10.404 1.00 0.00 C ATOM 236 C GLU A 19 -6.993 4.988 11.284 1.00 0.00 C ATOM 237 O GLU A 19 -6.805 4.375 12.336 1.00 0.00 O ATOM 238 CB GLU A 19 -8.582 3.206 10.534 1.00 0.00 C ATOM 239 CG GLU A 19 -10.068 2.943 10.356 1.00 0.00 C ATOM 240 CD GLU A 19 -10.932 3.951 11.089 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.570 4.332 12.221 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.970 4.361 10.528 1.00 0.00 O ATOM 0 H GLU A 19 -7.602 4.229 8.447 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.038 5.297 10.739 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.028 2.630 9.793 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.272 2.845 11.515 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.312 2.965 9.294 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.301 1.941 10.716 1.00 0.00 H new ATOM 247 N LYS A 20 -6.175 5.938 10.847 1.00 0.00 N ATOM 248 CA LYS A 20 -4.984 6.326 11.593 1.00 0.00 C ATOM 249 C LYS A 20 -4.868 7.846 11.681 1.00 0.00 C ATOM 250 O LYS A 20 -4.900 8.419 12.770 1.00 0.00 O ATOM 251 CB LYS A 20 -3.731 5.746 10.932 1.00 0.00 C ATOM 252 CG LYS A 20 -2.913 4.860 11.855 1.00 0.00 C ATOM 253 CD LYS A 20 -2.000 3.931 11.071 1.00 0.00 C ATOM 254 CE LYS A 20 -1.331 2.911 11.978 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.280 3.375 13.393 1.00 0.00 N ATOM 0 H LYS A 20 -6.315 6.455 9.979 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.072 5.926 12.603 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.026 5.169 10.056 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.105 6.565 10.578 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.315 5.481 12.522 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.582 4.271 12.482 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.577 3.414 10.304 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.238 4.517 10.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.873 1.967 11.925 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.319 2.718 11.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.481 2.920 13.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.156 4.407 13.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.167 3.122 13.873 1.00 0.00 H new ATOM 265 N CYS A 21 -4.734 8.492 10.528 1.00 0.00 N ATOM 266 CA CYS A 21 -4.614 9.943 10.474 1.00 0.00 C ATOM 267 C CYS A 21 -5.944 10.585 10.087 1.00 0.00 C ATOM 268 O CYS A 21 -6.035 11.802 9.929 1.00 0.00 O ATOM 269 CB CYS A 21 -3.530 10.350 9.476 1.00 0.00 C ATOM 270 SG CYS A 21 -3.699 9.573 7.836 1.00 0.00 S ATOM 0 H CYS A 21 -4.706 8.033 9.618 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.335 10.296 11.467 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.549 11.433 9.357 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.555 10.092 9.890 1.00 0.00 H new ATOM 274 N HIS A 22 -6.972 9.756 9.935 1.00 0.00 N ATOM 275 CA HIS A 22 -8.297 10.242 9.567 1.00 0.00 C ATOM 276 C HIS A 22 -8.259 10.959 8.221 1.00 0.00 C ATOM 277 O HIS A 22 -9.102 11.811 7.936 1.00 0.00 O ATOM 278 CB HIS A 22 -8.836 11.184 10.645 1.00 0.00 C ATOM 279 CG HIS A 22 -8.001 11.212 11.887 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.560 12.381 12.471 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.526 10.206 12.659 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.850 12.093 13.548 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.813 10.779 13.683 1.00 0.00 N ATOM 0 H HIS A 22 -6.913 8.746 10.061 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.961 9.382 9.482 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.899 12.193 10.236 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.850 10.882 10.906 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.680 9.149 12.499 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.380 12.809 14.206 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.333 10.273 14.427 1.00 0.00 H new ATOM 290 N LEU A 23 -7.276 10.610 7.399 1.00 0.00 N ATOM 291 CA LEU A 23 -7.127 11.221 6.082 1.00 0.00 C ATOM 292 C LEU A 23 -8.253 10.785 5.149 1.00 0.00 C ATOM 293 O LEU A 23 -8.359 9.611 4.795 1.00 0.00 O ATOM 294 CB LEU A 23 -5.773 10.849 5.476 1.00 0.00 C ATOM 295 CG LEU A 23 -4.652 11.871 5.660 1.00 0.00 C ATOM 296 CD1 LEU A 23 -4.549 12.776 4.442 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.881 12.693 6.921 1.00 0.00 C ATOM 0 H LEU A 23 -6.570 9.908 7.620 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.179 12.303 6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.450 9.903 5.911 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.910 10.678 4.408 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.710 11.333 5.767 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.745 13.497 4.591 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.337 12.174 3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.491 13.306 4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.073 13.416 7.036 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.832 13.221 6.844 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.903 12.032 7.787 1.00 0.00 H new ATOM 308 N VAL A 24 -9.088 11.739 4.752 1.00 0.00 N ATOM 309 CA VAL A 24 -10.203 11.455 3.858 1.00 0.00 C ATOM 310 C VAL A 24 -9.710 11.118 2.455 1.00 0.00 C ATOM 311 O VAL A 24 -9.109 11.954 1.778 1.00 0.00 O ATOM 312 CB VAL A 24 -11.176 12.646 3.775 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.316 12.341 2.816 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.708 12.996 5.157 1.00 0.00 C ATOM 0 H VAL A 24 -9.013 12.716 5.036 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.729 10.595 4.273 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.633 13.509 3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.992 13.195 2.771 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.913 12.145 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.861 11.464 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.394 13.840 5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.235 12.137 5.572 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.877 13.263 5.810 1.00 0.00 H new ATOM 324 N LEU A 25 -9.968 9.888 2.022 1.00 0.00 N ATOM 325 CA LEU A 25 -9.551 9.439 0.699 1.00 0.00 C ATOM 326 C LEU A 25 -10.745 8.941 -0.109 1.00 0.00 C ATOM 327 O LEU A 25 -11.839 8.760 0.427 1.00 0.00 O ATOM 328 CB LEU A 25 -8.505 8.330 0.820 1.00 0.00 C ATOM 329 CG LEU A 25 -8.120 7.925 2.243 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.741 6.452 2.295 1.00 0.00 C ATOM 331 CD2 LEU A 25 -6.976 8.788 2.754 1.00 0.00 C ATOM 0 H LEU A 25 -10.464 9.184 2.569 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.111 10.289 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.878 7.447 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.603 8.650 0.298 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.984 8.081 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.470 6.182 3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.588 5.847 1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.893 6.271 1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.716 8.485 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.109 8.664 2.105 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.282 9.834 2.755 1.00 0.00 H new ATOM 342 N CYS A 26 -10.527 8.720 -1.401 1.00 0.00 N ATOM 343 CA CYS A 26 -11.584 8.240 -2.284 1.00 0.00 C ATOM 344 C CYS A 26 -11.410 6.755 -2.586 1.00 0.00 C ATOM 345 O CYS A 26 -12.384 6.040 -2.825 1.00 0.00 O ATOM 346 CB CYS A 26 -11.590 9.040 -3.588 1.00 0.00 C ATOM 347 SG CYS A 26 -13.208 9.762 -4.011 1.00 0.00 S ATOM 0 H CYS A 26 -9.628 8.866 -1.860 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.538 8.379 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.855 9.841 -3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.271 8.389 -4.402 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.111 10.421 -5.128 1.00 0.00 H new ATOM 351 N SER A 27 -10.162 6.297 -2.570 1.00 0.00 N ATOM 352 CA SER A 27 -9.858 4.898 -2.846 1.00 0.00 C ATOM 353 C SER A 27 -8.853 4.351 -1.836 1.00 0.00 C ATOM 354 O SER A 27 -7.668 4.192 -2.127 1.00 0.00 O ATOM 355 CB SER A 27 -9.309 4.742 -4.265 1.00 0.00 C ATOM 356 OG SER A 27 -8.109 5.478 -4.431 1.00 0.00 O ATOM 0 H SER A 27 -9.346 6.874 -2.369 1.00 0.00 H new ATOM 0 HA SER A 27 -10.783 4.327 -2.758 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.125 3.688 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.052 5.084 -4.985 1.00 0.00 H new ATOM 0 HG SER A 27 -7.454 5.192 -3.760 1.00 0.00 H new ATOM 361 N PRO A 28 -9.337 4.057 -0.620 1.00 0.00 N ATOM 362 CA PRO A 28 -8.498 3.524 0.457 1.00 0.00 C ATOM 363 C PRO A 28 -8.044 2.094 0.184 1.00 0.00 C ATOM 364 O PRO A 28 -8.120 1.612 -0.946 1.00 0.00 O ATOM 365 CB PRO A 28 -9.420 3.568 1.678 1.00 0.00 C ATOM 366 CG PRO A 28 -10.798 3.505 1.115 1.00 0.00 C ATOM 367 CD PRO A 28 -10.740 4.222 -0.204 1.00 0.00 C ATOM 0 HA PRO A 28 -7.578 4.096 0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.228 2.731 2.349 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.269 4.480 2.255 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.119 2.472 0.983 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.515 3.979 1.785 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.428 3.787 -0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.008 5.274 -0.102 1.00 0.00 H new ATOM 372 N LYS A 29 -7.572 1.419 1.227 1.00 0.00 N ATOM 373 CA LYS A 29 -7.107 0.043 1.102 1.00 0.00 C ATOM 374 C LYS A 29 -7.864 -0.877 2.055 1.00 0.00 C ATOM 375 O LYS A 29 -7.258 -1.584 2.859 1.00 0.00 O ATOM 376 CB LYS A 29 -5.605 -0.037 1.385 1.00 0.00 C ATOM 377 CG LYS A 29 -4.793 1.025 0.664 1.00 0.00 C ATOM 378 CD LYS A 29 -4.924 0.900 -0.845 1.00 0.00 C ATOM 379 CE LYS A 29 -3.727 1.507 -1.561 1.00 0.00 C ATOM 380 NZ LYS A 29 -2.563 0.578 -1.579 1.00 0.00 N ATOM 0 H LYS A 29 -7.502 1.803 2.169 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.297 -0.286 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.440 0.058 2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.241 -1.022 1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.126 2.014 0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.744 0.937 0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.017 -0.151 -1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.837 1.397 -1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.006 1.760 -2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.442 2.437 -1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.768 1.028 -2.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.281 0.356 -0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.827 -0.299 -2.071 1.00 0.00 H new ATOM 390 N GLN A 30 -9.189 -0.861 1.957 1.00 0.00 N ATOM 391 CA GLN A 30 -10.027 -1.695 2.809 1.00 0.00 C ATOM 392 C GLN A 30 -9.346 -3.027 3.108 1.00 0.00 C ATOM 393 O GLN A 30 -9.188 -3.868 2.222 1.00 0.00 O ATOM 394 CB GLN A 30 -11.383 -1.940 2.146 1.00 0.00 C ATOM 395 CG GLN A 30 -12.561 -1.806 3.099 1.00 0.00 C ATOM 396 CD GLN A 30 -13.894 -1.777 2.379 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.952 -1.592 1.163 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.975 -1.960 3.128 1.00 0.00 N ATOM 0 H GLN A 30 -9.705 -0.280 1.296 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.181 -1.167 3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.509 -1.235 1.325 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.390 -2.940 1.711 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.551 -2.638 3.803 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.448 -0.893 3.684 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.880 -2.110 4.132 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.900 -1.951 2.699 1.00 0.00 H new ATOM 405 N THR A 31 -8.944 -3.212 4.361 1.00 0.00 N ATOM 406 CA THR A 31 -8.278 -4.442 4.776 1.00 0.00 C ATOM 407 C THR A 31 -9.235 -5.627 4.732 1.00 0.00 C ATOM 408 O THR A 31 -10.311 -5.546 4.139 1.00 0.00 O ATOM 409 CB THR A 31 -7.701 -4.315 6.198 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.764 -4.310 7.160 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.879 -3.043 6.339 1.00 0.00 C ATOM 0 H THR A 31 -9.067 -2.527 5.106 1.00 0.00 H new ATOM 0 HA THR A 31 -7.462 -4.612 4.074 1.00 0.00 H new ATOM 0 HB THR A 31 -7.050 -5.171 6.379 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.401 -4.500 8.050 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.482 -2.976 7.352 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.054 -3.062 5.627 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.511 -2.178 6.139 1.00 0.00 H new ATOM 419 N GLU A 32 -8.837 -6.727 5.362 1.00 0.00 N ATOM 420 CA GLU A 32 -9.660 -7.930 5.394 1.00 0.00 C ATOM 421 C GLU A 32 -10.603 -7.913 6.593 1.00 0.00 C ATOM 422 O GLU A 32 -11.200 -8.932 6.944 1.00 0.00 O ATOM 423 CB GLU A 32 -8.778 -9.178 5.441 1.00 0.00 C ATOM 424 CG GLU A 32 -9.247 -10.292 4.521 1.00 0.00 C ATOM 425 CD GLU A 32 -10.158 -11.282 5.221 1.00 0.00 C ATOM 426 OE1 GLU A 32 -9.940 -11.544 6.422 1.00 0.00 O ATOM 427 OE2 GLU A 32 -11.091 -11.794 4.566 1.00 0.00 O ATOM 0 H GLU A 32 -7.949 -6.810 5.857 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.259 -7.953 4.484 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.758 -8.902 5.172 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.748 -9.552 6.464 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -9.773 -9.858 3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.380 -10.820 4.124 1.00 0.00 H new ATOM 432 N CYS A 33 -10.732 -6.749 7.221 1.00 0.00 N ATOM 433 CA CYS A 33 -11.600 -6.597 8.382 1.00 0.00 C ATOM 434 C CYS A 33 -12.700 -5.576 8.109 1.00 0.00 C ATOM 435 O CYS A 33 -13.794 -5.663 8.665 1.00 0.00 O ATOM 436 CB CYS A 33 -10.783 -6.169 9.603 1.00 0.00 C ATOM 437 SG CYS A 33 -10.268 -4.422 9.578 1.00 0.00 S ATOM 0 H CYS A 33 -10.245 -5.896 6.945 1.00 0.00 H new ATOM 0 HA CYS A 33 -12.066 -7.561 8.585 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.372 -6.350 10.502 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.895 -6.797 9.671 1.00 0.00 H new ATOM 441 N GLY A 34 -12.401 -4.608 7.248 1.00 0.00 N ATOM 442 CA GLY A 34 -13.375 -3.584 6.915 1.00 0.00 C ATOM 443 C GLY A 34 -12.787 -2.188 6.963 1.00 0.00 C ATOM 444 O GLY A 34 -12.933 -1.412 6.017 1.00 0.00 O ATOM 0 H GLY A 34 -11.502 -4.514 6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.771 -3.774 5.917 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.214 -3.646 7.608 1.00 0.00 H new ATOM 448 N HIS A 35 -12.119 -1.864 8.066 1.00 0.00 N ATOM 449 CA HIS A 35 -11.508 -0.551 8.233 1.00 0.00 C ATOM 450 C HIS A 35 -10.714 -0.159 6.989 1.00 0.00 C ATOM 451 O HIS A 35 -10.539 -0.965 6.074 1.00 0.00 O ATOM 452 CB HIS A 35 -10.594 -0.543 9.459 1.00 0.00 C ATOM 453 CG HIS A 35 -11.329 -0.706 10.754 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.431 -1.912 11.413 1.00 0.00 N ATOM 455 CD2 HIS A 35 -11.997 0.194 11.512 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.132 -1.748 12.521 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.488 -0.479 12.604 1.00 0.00 N ATOM 0 H HIS A 35 -11.987 -2.494 8.858 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.305 0.178 8.379 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.863 -1.345 9.362 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.038 0.394 9.482 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.121 1.245 11.298 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.373 -2.520 13.237 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.038 -0.066 13.357 1.00 0.00 H new ATOM 464 N ARG A 36 -10.237 1.081 6.964 1.00 0.00 N ATOM 465 CA ARG A 36 -9.464 1.579 5.832 1.00 0.00 C ATOM 466 C ARG A 36 -8.298 2.439 6.308 1.00 0.00 C ATOM 467 O ARG A 36 -8.314 2.967 7.420 1.00 0.00 O ATOM 468 CB ARG A 36 -10.360 2.389 4.893 1.00 0.00 C ATOM 469 CG ARG A 36 -11.284 1.533 4.043 1.00 0.00 C ATOM 470 CD ARG A 36 -12.600 2.241 3.764 1.00 0.00 C ATOM 471 NE ARG A 36 -13.743 1.342 3.894 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.303 1.027 5.056 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.827 1.537 6.184 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.341 0.202 5.093 1.00 0.00 N ATOM 0 H ARG A 36 -10.372 1.759 7.714 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.064 0.722 5.291 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.961 3.080 5.484 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.733 2.993 4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.793 1.291 3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.478 0.589 4.552 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.716 3.077 4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.580 2.659 2.758 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.133 0.933 3.045 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.029 2.172 6.160 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.259 1.294 7.076 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.711 -0.192 4.228 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.770 -0.039 5.987 1.00 0.00 H new ATOM 485 N PHE A 37 -7.285 2.576 5.459 1.00 0.00 N ATOM 486 CA PHE A 37 -6.108 3.370 5.793 1.00 0.00 C ATOM 487 C PHE A 37 -5.582 4.105 4.564 1.00 0.00 C ATOM 488 O PHE A 37 -6.024 3.857 3.440 1.00 0.00 O ATOM 489 CB PHE A 37 -5.012 2.477 6.375 1.00 0.00 C ATOM 490 CG PHE A 37 -5.278 2.043 7.788 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.100 0.959 8.051 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.708 2.720 8.854 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.348 0.558 9.349 1.00 0.00 C ATOM 494 CE2 PHE A 37 -4.952 2.324 10.155 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.772 1.241 10.403 1.00 0.00 C ATOM 0 H PHE A 37 -7.255 2.147 4.534 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.399 4.109 6.540 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.903 1.593 5.747 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.063 3.012 6.340 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.552 0.421 7.231 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.065 3.567 8.666 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.991 -0.288 9.540 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.502 2.861 10.977 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.963 0.928 11.419 1.00 0.00 H new ATOM 504 N CYS A 38 -4.636 5.012 4.784 1.00 0.00 N ATOM 505 CA CYS A 38 -4.049 5.785 3.696 1.00 0.00 C ATOM 506 C CYS A 38 -2.774 5.121 3.183 1.00 0.00 C ATOM 507 O CYS A 38 -2.164 4.309 3.878 1.00 0.00 O ATOM 508 CB CYS A 38 -3.743 7.210 4.163 1.00 0.00 C ATOM 509 SG CYS A 38 -2.337 7.329 5.314 1.00 0.00 S ATOM 0 H CYS A 38 -4.259 5.230 5.707 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.771 5.824 2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.538 7.831 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.630 7.621 4.646 1.00 0.00 H new ATOM 513 N GLU A 39 -2.379 5.474 1.963 1.00 0.00 N ATOM 514 CA GLU A 39 -1.177 4.911 1.359 1.00 0.00 C ATOM 515 C GLU A 39 -0.052 4.802 2.383 1.00 0.00 C ATOM 516 O GLU A 39 0.550 3.740 2.548 1.00 0.00 O ATOM 517 CB GLU A 39 -0.724 5.772 0.177 1.00 0.00 C ATOM 518 CG GLU A 39 -1.271 5.306 -1.162 1.00 0.00 C ATOM 519 CD GLU A 39 -0.284 5.503 -2.295 1.00 0.00 C ATOM 520 OE1 GLU A 39 -0.018 6.668 -2.655 1.00 0.00 O ATOM 521 OE2 GLU A 39 0.222 4.490 -2.823 1.00 0.00 O ATOM 0 H GLU A 39 -2.873 6.146 1.375 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.416 3.910 1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.036 6.802 0.348 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.365 5.772 0.135 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.536 4.251 -1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.188 5.851 -1.385 1.00 0.00 H new ATOM 526 N SER A 40 0.225 5.905 3.069 1.00 0.00 N ATOM 527 CA SER A 40 1.281 5.935 4.075 1.00 0.00 C ATOM 528 C SER A 40 1.027 4.893 5.160 1.00 0.00 C ATOM 529 O SER A 40 1.545 3.778 5.101 1.00 0.00 O ATOM 530 CB SER A 40 1.378 7.328 4.702 1.00 0.00 C ATOM 531 OG SER A 40 2.254 8.160 3.962 1.00 0.00 O ATOM 0 H SER A 40 -0.267 6.790 2.947 1.00 0.00 H new ATOM 0 HA SER A 40 2.225 5.699 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.388 7.782 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.732 7.244 5.729 1.00 0.00 H new ATOM 0 HG SER A 40 2.297 9.045 4.382 1.00 0.00 H new ATOM 536 N CYS A 41 0.224 5.265 6.152 1.00 0.00 N ATOM 537 CA CYS A 41 -0.100 4.365 7.252 1.00 0.00 C ATOM 538 C CYS A 41 -0.180 2.920 6.768 1.00 0.00 C ATOM 539 O CYS A 41 0.279 2.001 7.444 1.00 0.00 O ATOM 540 CB CYS A 41 -1.426 4.772 7.899 1.00 0.00 C ATOM 541 SG CYS A 41 -1.412 6.439 8.634 1.00 0.00 S ATOM 0 H CYS A 41 -0.214 6.184 6.216 1.00 0.00 H new ATOM 0 HA CYS A 41 0.696 4.438 7.993 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.215 4.724 7.148 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.678 4.047 8.673 1.00 0.00 H new ATOM 545 N MET A 42 -0.769 2.729 5.590 1.00 0.00 N ATOM 546 CA MET A 42 -0.909 1.397 5.014 1.00 0.00 C ATOM 547 C MET A 42 0.456 0.748 4.808 1.00 0.00 C ATOM 548 O MET A 42 0.714 -0.348 5.303 1.00 0.00 O ATOM 549 CB MET A 42 -1.658 1.470 3.683 1.00 0.00 C ATOM 550 CG MET A 42 -1.671 0.155 2.919 1.00 0.00 C ATOM 551 SD MET A 42 -3.144 -0.828 3.255 1.00 0.00 S ATOM 552 CE MET A 42 -3.273 -0.650 5.033 1.00 0.00 C ATOM 0 H MET A 42 -1.156 3.479 5.018 1.00 0.00 H new ATOM 0 HA MET A 42 -1.481 0.785 5.711 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.685 1.782 3.870 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.200 2.238 3.060 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.611 0.360 1.850 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.785 -0.423 3.183 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.150 -1.190 5.390 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.379 -1.058 5.505 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.368 0.406 5.287 1.00 0.00 H new ATOM 560 N ALA A 43 1.327 1.432 4.073 1.00 0.00 N ATOM 561 CA ALA A 43 2.666 0.923 3.802 1.00 0.00 C ATOM 562 C ALA A 43 3.456 0.745 5.094 1.00 0.00 C ATOM 563 O ALA A 43 4.478 0.059 5.118 1.00 0.00 O ATOM 564 CB ALA A 43 3.403 1.855 2.853 1.00 0.00 C ATOM 0 H ALA A 43 1.129 2.341 3.654 1.00 0.00 H new ATOM 0 HA ALA A 43 2.569 -0.054 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.401 1.462 2.660 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.854 1.927 1.914 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.483 2.844 3.304 1.00 0.00 H new ATOM 570 N ALA A 44 2.978 1.368 6.166 1.00 0.00 N ATOM 571 CA ALA A 44 3.640 1.278 7.461 1.00 0.00 C ATOM 572 C ALA A 44 3.269 -0.016 8.178 1.00 0.00 C ATOM 573 O ALA A 44 4.134 -0.836 8.489 1.00 0.00 O ATOM 574 CB ALA A 44 3.284 2.481 8.321 1.00 0.00 C ATOM 0 H ALA A 44 2.134 1.941 6.163 1.00 0.00 H new ATOM 0 HA ALA A 44 4.717 1.273 7.291 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.786 2.400 9.285 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.605 3.394 7.820 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.205 2.512 8.475 1.00 0.00 H new ATOM 580 N LEU A 45 1.979 -0.192 8.441 1.00 0.00 N ATOM 581 CA LEU A 45 1.493 -1.387 9.122 1.00 0.00 C ATOM 582 C LEU A 45 2.023 -2.650 8.453 1.00 0.00 C ATOM 583 O LEU A 45 2.632 -3.501 9.102 1.00 0.00 O ATOM 584 CB LEU A 45 -0.037 -1.404 9.133 1.00 0.00 C ATOM 585 CG LEU A 45 -0.718 -0.200 9.783 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.224 -0.263 9.577 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.383 -0.133 11.266 1.00 0.00 C ATOM 0 H LEU A 45 1.251 0.478 8.193 1.00 0.00 H new ATOM 0 HA LEU A 45 1.858 -1.364 10.149 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.387 -1.482 8.104 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.366 -2.305 9.650 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.344 0.706 9.306 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.692 0.602 10.047 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.446 -0.261 8.510 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.615 -1.176 10.027 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.877 0.731 11.712 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.728 -1.042 11.758 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.696 -0.039 11.391 1.00 0.00 H new ATOM 598 N LEU A 46 1.790 -2.765 7.150 1.00 0.00 N ATOM 599 CA LEU A 46 2.246 -3.924 6.391 1.00 0.00 C ATOM 600 C LEU A 46 3.730 -4.182 6.630 1.00 0.00 C ATOM 601 O LEU A 46 4.191 -5.321 6.558 1.00 0.00 O ATOM 602 CB LEU A 46 1.989 -3.713 4.897 1.00 0.00 C ATOM 603 CG LEU A 46 0.547 -3.384 4.505 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.495 -2.819 3.094 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.333 -4.620 4.619 1.00 0.00 C ATOM 0 H LEU A 46 1.288 -2.070 6.597 1.00 0.00 H new ATOM 0 HA LEU A 46 1.685 -4.794 6.732 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.633 -2.905 4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.292 -4.615 4.365 1.00 0.00 H new ATOM 0 HG LEU A 46 0.167 -2.628 5.192 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.538 -2.591 2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.092 -1.908 3.045 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.894 -3.553 2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.355 -4.367 4.336 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.045 -5.398 3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.320 -4.982 5.647 1.00 0.00 H new ATOM 616 N SER A 47 4.472 -3.118 6.918 1.00 0.00 N ATOM 617 CA SER A 47 5.904 -3.229 7.168 1.00 0.00 C ATOM 618 C SER A 47 6.181 -3.477 8.647 1.00 0.00 C ATOM 619 O SER A 47 7.254 -3.151 9.153 1.00 0.00 O ATOM 620 CB SER A 47 6.624 -1.959 6.709 1.00 0.00 C ATOM 621 OG SER A 47 7.788 -2.272 5.967 1.00 0.00 O ATOM 0 H SER A 47 4.105 -2.169 6.984 1.00 0.00 H new ATOM 0 HA SER A 47 6.281 -4.078 6.599 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.951 -1.356 6.099 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.893 -1.356 7.576 1.00 0.00 H new ATOM 0 HG SER A 47 8.228 -1.443 5.684 1.00 0.00 H new ATOM 626 N SER A 48 5.202 -4.057 9.336 1.00 0.00 N ATOM 627 CA SER A 48 5.337 -4.347 10.759 1.00 0.00 C ATOM 628 C SER A 48 5.441 -5.849 11.000 1.00 0.00 C ATOM 629 O SER A 48 5.294 -6.320 12.128 1.00 0.00 O ATOM 630 CB SER A 48 4.146 -3.776 11.532 1.00 0.00 C ATOM 631 OG SER A 48 4.212 -4.129 12.903 1.00 0.00 O ATOM 0 H SER A 48 4.308 -4.335 8.932 1.00 0.00 H new ATOM 0 HA SER A 48 6.253 -3.876 11.116 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.131 -2.691 11.433 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.217 -4.149 11.102 1.00 0.00 H new ATOM 0 HG SER A 48 4.634 -5.009 12.994 1.00 0.00 H new ATOM 636 N SER A 49 5.697 -6.598 9.931 1.00 0.00 N ATOM 637 CA SER A 49 5.817 -8.048 10.025 1.00 0.00 C ATOM 638 C SER A 49 4.450 -8.695 10.224 1.00 0.00 C ATOM 639 O SER A 49 3.982 -9.456 9.378 1.00 0.00 O ATOM 640 CB SER A 49 6.749 -8.431 11.177 1.00 0.00 C ATOM 641 OG SER A 49 7.770 -7.463 11.350 1.00 0.00 O ATOM 0 H SER A 49 5.825 -6.224 8.991 1.00 0.00 H new ATOM 0 HA SER A 49 6.239 -8.414 9.089 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.174 -8.526 12.098 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.197 -9.405 10.979 1.00 0.00 H new ATOM 0 HG SER A 49 8.351 -7.730 12.093 1.00 0.00 H new ATOM 646 N SER A 50 3.815 -8.386 11.350 1.00 0.00 N ATOM 647 CA SER A 50 2.503 -8.939 11.663 1.00 0.00 C ATOM 648 C SER A 50 1.435 -7.849 11.650 1.00 0.00 C ATOM 649 O SER A 50 0.866 -7.489 12.681 1.00 0.00 O ATOM 650 CB SER A 50 2.530 -9.626 13.030 1.00 0.00 C ATOM 651 OG SER A 50 2.516 -11.037 12.892 1.00 0.00 O ATOM 0 H SER A 50 4.188 -7.756 12.060 1.00 0.00 H new ATOM 0 HA SER A 50 2.254 -9.675 10.898 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.422 -9.320 13.577 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.670 -9.306 13.618 1.00 0.00 H new ATOM 0 HG SER A 50 2.536 -11.453 13.779 1.00 0.00 H new ATOM 656 N PRO A 51 1.157 -7.310 10.454 1.00 0.00 N ATOM 657 CA PRO A 51 0.156 -6.253 10.276 1.00 0.00 C ATOM 658 C PRO A 51 -1.266 -6.760 10.489 1.00 0.00 C ATOM 659 O PRO A 51 -1.707 -7.699 9.826 1.00 0.00 O ATOM 660 CB PRO A 51 0.357 -5.816 8.822 1.00 0.00 C ATOM 661 CG PRO A 51 0.948 -7.005 8.148 1.00 0.00 C ATOM 662 CD PRO A 51 1.796 -7.690 9.184 1.00 0.00 C ATOM 0 HA PRO A 51 0.281 -5.447 10.999 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.588 -5.528 8.361 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.020 -4.953 8.756 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.169 -7.672 7.779 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.547 -6.708 7.287 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.804 -8.771 9.046 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.832 -7.356 9.140 1.00 0.00 H new ATOM 667 N LYS A 52 -1.980 -6.131 11.416 1.00 0.00 N ATOM 668 CA LYS A 52 -3.355 -6.517 11.715 1.00 0.00 C ATOM 669 C LYS A 52 -4.332 -5.429 11.282 1.00 0.00 C ATOM 670 O LYS A 52 -5.079 -5.600 10.318 1.00 0.00 O ATOM 671 CB LYS A 52 -3.514 -6.792 13.212 1.00 0.00 C ATOM 672 CG LYS A 52 -2.293 -7.437 13.845 1.00 0.00 C ATOM 673 CD LYS A 52 -2.257 -7.208 15.348 1.00 0.00 C ATOM 674 CE LYS A 52 -0.878 -7.490 15.922 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.784 -8.863 16.491 1.00 0.00 N ATOM 0 H LYS A 52 -1.630 -5.352 11.973 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.580 -7.426 11.158 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.726 -5.854 13.725 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.377 -7.440 13.364 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.298 -8.507 13.639 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.389 -7.029 13.392 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.540 -6.178 15.567 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.992 -7.850 15.833 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.128 -7.369 15.141 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.651 -6.759 16.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.171 -9.016 16.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.483 -8.971 17.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.975 -9.562 15.745 1.00 0.00 H new ATOM 685 N CYS A 53 -4.320 -4.309 11.997 1.00 0.00 N ATOM 686 CA CYS A 53 -5.203 -3.192 11.686 1.00 0.00 C ATOM 687 C CYS A 53 -5.362 -2.271 12.892 1.00 0.00 C ATOM 688 O CYS A 53 -6.153 -2.544 13.796 1.00 0.00 O ATOM 689 CB CYS A 53 -6.572 -3.708 11.240 1.00 0.00 C ATOM 690 SG CYS A 53 -7.924 -2.504 11.448 1.00 0.00 S ATOM 0 H CYS A 53 -3.707 -4.151 12.797 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.754 -2.621 10.873 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.515 -3.997 10.191 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.811 -4.608 11.806 1.00 0.00 H new ATOM 694 N THR A 54 -4.604 -1.180 12.899 1.00 0.00 N ATOM 695 CA THR A 54 -4.660 -0.218 13.995 1.00 0.00 C ATOM 696 C THR A 54 -6.067 -0.126 14.574 1.00 0.00 C ATOM 697 O THR A 54 -6.247 -0.096 15.790 1.00 0.00 O ATOM 698 CB THR A 54 -4.213 1.182 13.536 1.00 0.00 C ATOM 699 OG1 THR A 54 -2.990 1.544 14.190 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.283 2.219 13.841 1.00 0.00 C ATOM 0 H THR A 54 -3.944 -0.939 12.159 1.00 0.00 H new ATOM 0 HA THR A 54 -3.976 -0.575 14.765 1.00 0.00 H new ATOM 0 HB THR A 54 -4.054 1.154 12.458 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.193 2.022 15.021 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.944 3.200 13.508 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.203 1.956 13.320 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.469 2.245 14.915 1.00 0.00 H new ATOM 708 N ALA A 55 -7.062 -0.080 13.694 1.00 0.00 N ATOM 709 CA ALA A 55 -8.454 0.007 14.119 1.00 0.00 C ATOM 710 C ALA A 55 -8.779 -1.064 15.156 1.00 0.00 C ATOM 711 O ALA A 55 -8.842 -0.785 16.353 1.00 0.00 O ATOM 712 CB ALA A 55 -9.381 -0.119 12.919 1.00 0.00 C ATOM 0 H ALA A 55 -6.930 -0.102 12.683 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.607 0.982 14.581 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.417 -0.052 13.251 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.174 0.685 12.213 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.217 -1.080 12.432 1.00 0.00 H new ATOM 718 N CYS A 56 -8.987 -2.291 14.688 1.00 0.00 N ATOM 719 CA CYS A 56 -9.306 -3.403 15.573 1.00 0.00 C ATOM 720 C CYS A 56 -8.166 -4.417 15.607 1.00 0.00 C ATOM 721 O CYS A 56 -7.965 -5.105 16.607 1.00 0.00 O ATOM 722 CB CYS A 56 -10.598 -4.087 15.120 1.00 0.00 C ATOM 723 SG CYS A 56 -10.539 -4.734 13.418 1.00 0.00 S ATOM 0 H CYS A 56 -8.940 -2.539 13.700 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.445 -3.006 16.579 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.820 -4.908 15.802 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.420 -3.376 15.199 1.00 0.00 H new ATOM 727 N GLN A 57 -7.424 -4.501 14.508 1.00 0.00 N ATOM 728 CA GLN A 57 -6.304 -5.430 14.413 1.00 0.00 C ATOM 729 C GLN A 57 -6.784 -6.820 14.004 1.00 0.00 C ATOM 730 O GLN A 57 -7.308 -7.572 14.826 1.00 0.00 O ATOM 731 CB GLN A 57 -5.561 -5.505 15.747 1.00 0.00 C ATOM 732 CG GLN A 57 -5.502 -4.179 16.486 1.00 0.00 C ATOM 733 CD GLN A 57 -4.082 -3.730 16.768 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.785 -3.210 17.844 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.195 -3.929 15.800 1.00 0.00 N ATOM 0 H GLN A 57 -7.578 -3.938 13.672 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.622 -5.061 13.647 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.047 -6.245 16.383 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.545 -5.857 15.568 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -6.010 -3.416 15.896 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.045 -4.268 17.427 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.485 -4.364 14.924 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.224 -3.647 15.933 1.00 0.00 H new ATOM 742 N GLU A 58 -6.601 -7.154 12.731 1.00 0.00 N ATOM 743 CA GLU A 58 -7.015 -8.453 12.216 1.00 0.00 C ATOM 744 C GLU A 58 -5.973 -9.014 11.252 1.00 0.00 C ATOM 745 O GLU A 58 -5.422 -10.092 11.476 1.00 0.00 O ATOM 746 CB GLU A 58 -8.369 -8.338 11.510 1.00 0.00 C ATOM 747 CG GLU A 58 -9.543 -8.766 12.373 1.00 0.00 C ATOM 748 CD GLU A 58 -10.457 -9.749 11.667 1.00 0.00 C ATOM 749 OE1 GLU A 58 -9.958 -10.527 10.828 1.00 0.00 O ATOM 750 OE2 GLU A 58 -11.673 -9.740 11.953 1.00 0.00 O ATOM 0 H GLU A 58 -6.169 -6.543 12.038 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.109 -9.137 13.060 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.518 -7.305 11.194 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.351 -8.948 10.607 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.168 -9.219 13.291 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.117 -7.886 12.663 1.00 0.00 H new ATOM 755 N SER A 59 -5.710 -8.276 10.179 1.00 0.00 N ATOM 756 CA SER A 59 -4.737 -8.700 9.179 1.00 0.00 C ATOM 757 C SER A 59 -4.724 -7.741 7.992 1.00 0.00 C ATOM 758 O SER A 59 -5.763 -7.467 7.391 1.00 0.00 O ATOM 759 CB SER A 59 -5.054 -10.118 8.699 1.00 0.00 C ATOM 760 OG SER A 59 -4.111 -11.049 9.201 1.00 0.00 O ATOM 0 H SER A 59 -6.157 -7.381 9.979 1.00 0.00 H new ATOM 0 HA SER A 59 -3.750 -8.691 9.642 1.00 0.00 H new ATOM 0 HB2 SER A 59 -6.056 -10.400 9.023 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.052 -10.145 7.609 1.00 0.00 H new ATOM 0 HG SER A 59 -4.182 -11.092 10.178 1.00 0.00 H new ATOM 765 N ILE A 60 -3.541 -7.236 7.661 1.00 0.00 N ATOM 766 CA ILE A 60 -3.392 -6.308 6.546 1.00 0.00 C ATOM 767 C ILE A 60 -2.391 -6.836 5.523 1.00 0.00 C ATOM 768 O ILE A 60 -1.251 -7.154 5.861 1.00 0.00 O ATOM 769 CB ILE A 60 -2.932 -4.919 7.028 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.382 -4.681 8.471 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.478 -3.835 6.110 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.758 -3.457 9.104 1.00 0.00 C ATOM 0 H ILE A 60 -2.672 -7.453 8.148 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.372 -6.215 6.078 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.843 -4.880 6.997 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.467 -4.578 8.493 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.133 -5.557 9.070 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.145 -2.859 6.462 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.113 -3.999 5.096 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.567 -3.870 6.113 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.122 -3.350 10.126 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.673 -3.566 9.115 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.028 -2.572 8.528 1.00 0.00 H new ATOM 783 N VAL A 61 -2.826 -6.924 4.270 1.00 0.00 N ATOM 784 CA VAL A 61 -1.968 -7.410 3.196 1.00 0.00 C ATOM 785 C VAL A 61 -2.309 -6.735 1.873 1.00 0.00 C ATOM 786 O VAL A 61 -3.465 -6.725 1.446 1.00 0.00 O ATOM 787 CB VAL A 61 -2.091 -8.937 3.027 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.383 -9.392 1.760 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.532 -9.654 4.247 1.00 0.00 C ATOM 0 H VAL A 61 -3.767 -6.665 3.974 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.943 -7.164 3.473 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.147 -9.192 2.936 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.480 -10.473 1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.833 -8.903 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.327 -9.127 1.818 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.627 -10.731 4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.481 -9.395 4.371 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.088 -9.350 5.134 1.00 0.00 H new ATOM 799 N LYS A 62 -1.296 -6.169 1.225 1.00 0.00 N ATOM 800 CA LYS A 62 -1.485 -5.492 -0.052 1.00 0.00 C ATOM 801 C LYS A 62 -2.218 -6.392 -1.043 1.00 0.00 C ATOM 802 O LYS A 62 -3.067 -5.931 -1.805 1.00 0.00 O ATOM 803 CB LYS A 62 -0.135 -5.068 -0.634 1.00 0.00 C ATOM 804 CG LYS A 62 0.864 -6.208 -0.745 1.00 0.00 C ATOM 805 CD LYS A 62 2.260 -5.696 -1.055 1.00 0.00 C ATOM 806 CE LYS A 62 3.259 -6.837 -1.170 1.00 0.00 C ATOM 807 NZ LYS A 62 4.204 -6.636 -2.302 1.00 0.00 N ATOM 0 H LYS A 62 -0.334 -6.166 1.564 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.093 -4.604 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.294 -4.638 -1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.290 -4.283 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.881 -6.771 0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.546 -6.897 -1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.243 -5.131 -1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.579 -5.009 -0.271 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.820 -6.923 -0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.723 -7.776 -1.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.868 -7.435 -2.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.671 -6.579 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.734 -5.753 -2.159 1.00 0.00 H new ATOM 817 N ASP A 63 -1.885 -7.678 -1.023 1.00 0.00 N ATOM 818 CA ASP A 63 -2.512 -8.644 -1.918 1.00 0.00 C ATOM 819 C ASP A 63 -4.014 -8.726 -1.661 1.00 0.00 C ATOM 820 O ASP A 63 -4.810 -8.829 -2.594 1.00 0.00 O ATOM 821 CB ASP A 63 -1.875 -10.023 -1.742 1.00 0.00 C ATOM 822 CG ASP A 63 -0.369 -9.950 -1.585 1.00 0.00 C ATOM 823 OD1 ASP A 63 0.240 -9.010 -2.137 1.00 0.00 O ATOM 824 OD2 ASP A 63 0.199 -10.831 -0.908 1.00 0.00 O ATOM 0 H ASP A 63 -1.185 -8.076 -0.397 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.355 -8.309 -2.943 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.305 -10.510 -0.867 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.118 -10.645 -2.604 1.00 0.00 H new ATOM 828 N LYS A 64 -4.394 -8.681 -0.389 1.00 0.00 N ATOM 829 CA LYS A 64 -5.800 -8.751 -0.007 1.00 0.00 C ATOM 830 C LYS A 64 -6.428 -7.361 0.012 1.00 0.00 C ATOM 831 O LYS A 64 -7.642 -7.220 0.159 1.00 0.00 O ATOM 832 CB LYS A 64 -5.944 -9.406 1.368 1.00 0.00 C ATOM 833 CG LYS A 64 -5.008 -10.582 1.584 1.00 0.00 C ATOM 834 CD LYS A 64 -5.350 -11.743 0.665 1.00 0.00 C ATOM 835 CE LYS A 64 -4.108 -12.306 -0.009 1.00 0.00 C ATOM 836 NZ LYS A 64 -4.297 -13.724 -0.426 1.00 0.00 N ATOM 0 H LYS A 64 -3.748 -8.596 0.396 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.322 -9.357 -0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.757 -8.658 2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.973 -9.744 1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.980 -10.267 1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.067 -10.909 2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.842 -12.529 1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.058 -11.411 -0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.862 -11.701 -0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.262 -12.238 0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.429 -14.071 -0.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -4.506 -14.307 0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.088 -13.786 -1.098 1.00 0.00 H new ATOM 846 N VAL A 65 -5.594 -6.337 -0.141 1.00 0.00 N ATOM 847 CA VAL A 65 -6.068 -4.959 -0.144 1.00 0.00 C ATOM 848 C VAL A 65 -6.453 -4.514 -1.551 1.00 0.00 C ATOM 849 O VAL A 65 -5.826 -4.910 -2.532 1.00 0.00 O ATOM 850 CB VAL A 65 -5.001 -3.998 0.413 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.847 -2.787 -0.495 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.357 -3.571 1.829 1.00 0.00 C ATOM 0 H VAL A 65 -4.586 -6.436 -0.264 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.948 -4.925 0.498 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.046 -4.522 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.089 -2.119 -0.086 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.543 -3.114 -1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.798 -2.259 -0.561 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.593 -2.892 2.207 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.322 -3.064 1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.412 -4.450 2.471 1.00 0.00 H new ATOM 862 N PHE A 66 -7.489 -3.685 -1.640 1.00 0.00 N ATOM 863 CA PHE A 66 -7.959 -3.186 -2.927 1.00 0.00 C ATOM 864 C PHE A 66 -7.799 -1.670 -3.012 1.00 0.00 C ATOM 865 O PHE A 66 -6.853 -1.198 -3.640 1.00 0.00 O ATOM 866 CB PHE A 66 -9.424 -3.568 -3.142 1.00 0.00 C ATOM 867 CG PHE A 66 -9.615 -5.004 -3.543 1.00 0.00 C ATOM 868 CD1 PHE A 66 -9.334 -5.420 -4.834 1.00 0.00 C ATOM 869 CD2 PHE A 66 -10.078 -5.936 -2.627 1.00 0.00 C ATOM 870 CE1 PHE A 66 -9.508 -6.740 -5.205 1.00 0.00 C ATOM 871 CE2 PHE A 66 -10.255 -7.257 -2.992 1.00 0.00 C ATOM 872 CZ PHE A 66 -9.971 -7.659 -4.283 1.00 0.00 C ATOM 0 H PHE A 66 -8.018 -3.345 -0.837 1.00 0.00 H new ATOM 0 HA PHE A 66 -7.354 -3.643 -3.710 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -9.980 -3.378 -2.224 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -9.850 -2.924 -3.911 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -8.975 -4.705 -5.559 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -10.303 -5.626 -1.617 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -9.282 -7.053 -6.214 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -10.615 -7.974 -2.269 1.00 0.00 H new ATOM 0 HZ PHE A 66 -10.111 -8.690 -4.571 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.194 7.470 7.499 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.043 -3.459 11.710 1.00 0.00 ZN