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+ -170:sc= -0.0131 (180deg=-0.275) USER MOD Set 1.2: A 54 THR OG1 : rot -164:sc= -0.069 USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.0619 (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 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= -0.267 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 :FLIP no HD1:sc= -2.8! C(o=-3.6!,f=-2.8!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0.0292 USER MOD Single : A 27 SER OG : rot 48:sc= 0.787 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.029 K(o=0.029,f=-1.2) USER MOD Single : A 31 THR OG1 : rot -116:sc= 0.0203 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= -8.52! (180deg=-8.52!) USER MOD Single : A 47 SER OG : rot -44:sc= 0.644 USER MOD Single : A 48 SER OG : rot -41:sc= 0.996 USER MOD Single : A 49 SER OG : rot 180:sc= 0 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= -0.75 K(o=-0.75,f=-3.4!) USER MOD Single : A 59 SER OG : rot 62:sc= 0.0738 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 -30.198 -4.252 21.865 1.00 0.00 N ATOM 2 CA GLY A 1 -30.207 -4.054 20.428 1.00 0.00 C ATOM 3 C GLY A 1 -31.119 -2.919 20.004 1.00 0.00 C ATOM 4 O GLY A 1 -31.997 -2.506 20.760 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.277 -3.960 22.250 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.952 -3.681 22.299 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.359 -5.257 22.078 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.193 -3.848 20.087 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.527 -4.975 19.940 1.00 0.00 H new ATOM 8 N SER A 2 -30.909 -2.415 18.793 1.00 0.00 N ATOM 9 CA SER A 2 -31.715 -1.317 18.272 1.00 0.00 C ATOM 10 C SER A 2 -32.730 -1.824 17.253 1.00 0.00 C ATOM 11 O SER A 2 -32.649 -2.964 16.794 1.00 0.00 O ATOM 12 CB SER A 2 -30.817 -0.256 17.631 1.00 0.00 C ATOM 13 OG SER A 2 -30.324 -0.696 16.378 1.00 0.00 O ATOM 0 H SER A 2 -30.188 -2.749 18.154 1.00 0.00 H new ATOM 0 HA SER A 2 -32.256 -0.869 19.105 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.378 0.669 17.500 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.983 -0.031 18.295 1.00 0.00 H new ATOM 0 HG SER A 2 -29.755 -0.000 15.988 1.00 0.00 H new ATOM 18 N SER A 3 -33.685 -0.969 16.903 1.00 0.00 N ATOM 19 CA SER A 3 -34.719 -1.331 15.940 1.00 0.00 C ATOM 20 C SER A 3 -34.544 -0.556 14.638 1.00 0.00 C ATOM 21 O SER A 3 -34.963 -1.007 13.573 1.00 0.00 O ATOM 22 CB SER A 3 -36.107 -1.061 16.525 1.00 0.00 C ATOM 23 OG SER A 3 -36.569 0.230 16.166 1.00 0.00 O ATOM 0 H SER A 3 -33.765 -0.021 17.271 1.00 0.00 H new ATOM 0 HA SER A 3 -34.624 -2.395 15.724 1.00 0.00 H new ATOM 0 HB2 SER A 3 -36.809 -1.814 16.167 1.00 0.00 H new ATOM 0 HB3 SER A 3 -36.071 -1.149 17.611 1.00 0.00 H new ATOM 0 HG SER A 3 -37.458 0.378 16.550 1.00 0.00 H new ATOM 28 N GLY A 4 -33.921 0.615 14.732 1.00 0.00 N ATOM 29 CA GLY A 4 -33.701 1.436 13.555 1.00 0.00 C ATOM 30 C GLY A 4 -34.862 2.368 13.273 1.00 0.00 C ATOM 31 O GLY A 4 -35.985 2.123 13.714 1.00 0.00 O ATOM 0 H GLY A 4 -33.565 1.010 15.602 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -32.792 2.023 13.690 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -33.539 0.791 12.691 1.00 0.00 H new ATOM 35 N SER A 5 -34.593 3.440 12.535 1.00 0.00 N ATOM 36 CA SER A 5 -35.623 4.415 12.199 1.00 0.00 C ATOM 37 C SER A 5 -35.673 4.655 10.693 1.00 0.00 C ATOM 38 O SER A 5 -35.578 5.791 10.230 1.00 0.00 O ATOM 39 CB SER A 5 -35.364 5.735 12.928 1.00 0.00 C ATOM 40 OG SER A 5 -35.192 5.524 14.319 1.00 0.00 O ATOM 0 H SER A 5 -33.670 3.655 12.158 1.00 0.00 H new ATOM 0 HA SER A 5 -36.585 4.014 12.518 1.00 0.00 H new ATOM 0 HB2 SER A 5 -34.475 6.213 12.517 1.00 0.00 H new ATOM 0 HB3 SER A 5 -36.198 6.416 12.761 1.00 0.00 H new ATOM 0 HG SER A 5 -35.026 6.382 14.762 1.00 0.00 H new ATOM 45 N SER A 6 -35.823 3.573 9.933 1.00 0.00 N ATOM 46 CA SER A 6 -35.883 3.665 8.478 1.00 0.00 C ATOM 47 C SER A 6 -37.243 4.182 8.021 1.00 0.00 C ATOM 48 O SER A 6 -38.269 3.897 8.639 1.00 0.00 O ATOM 49 CB SER A 6 -35.607 2.298 7.850 1.00 0.00 C ATOM 50 OG SER A 6 -36.167 2.212 6.550 1.00 0.00 O ATOM 0 H SER A 6 -35.905 2.625 10.300 1.00 0.00 H new ATOM 0 HA SER A 6 -35.119 4.370 8.151 1.00 0.00 H new ATOM 0 HB2 SER A 6 -34.532 2.128 7.798 1.00 0.00 H new ATOM 0 HB3 SER A 6 -36.023 1.513 8.482 1.00 0.00 H new ATOM 0 HG SER A 6 -35.976 1.330 6.169 1.00 0.00 H new ATOM 55 N GLY A 7 -37.243 4.947 6.934 1.00 0.00 N ATOM 56 CA GLY A 7 -38.482 5.495 6.412 1.00 0.00 C ATOM 57 C GLY A 7 -38.270 6.311 5.152 1.00 0.00 C ATOM 58 O GLY A 7 -39.156 6.395 4.302 1.00 0.00 O ATOM 0 H GLY A 7 -36.407 5.197 6.405 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -39.175 4.681 6.201 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -38.948 6.122 7.173 1.00 0.00 H new ATOM 62 N PHE A 8 -37.092 6.916 5.033 1.00 0.00 N ATOM 63 CA PHE A 8 -36.767 7.732 3.869 1.00 0.00 C ATOM 64 C PHE A 8 -35.272 7.683 3.571 1.00 0.00 C ATOM 65 O PHE A 8 -34.522 8.584 3.949 1.00 0.00 O ATOM 66 CB PHE A 8 -37.207 9.180 4.097 1.00 0.00 C ATOM 67 CG PHE A 8 -38.647 9.313 4.500 1.00 0.00 C ATOM 68 CD1 PHE A 8 -39.035 9.097 5.812 1.00 0.00 C ATOM 69 CD2 PHE A 8 -39.613 9.655 3.567 1.00 0.00 C ATOM 70 CE1 PHE A 8 -40.361 9.217 6.186 1.00 0.00 C ATOM 71 CE2 PHE A 8 -40.939 9.779 3.935 1.00 0.00 C ATOM 72 CZ PHE A 8 -41.314 9.560 5.246 1.00 0.00 C ATOM 0 H PHE A 8 -36.348 6.856 5.728 1.00 0.00 H new ATOM 0 HA PHE A 8 -37.303 7.327 3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -36.579 9.625 4.869 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -37.040 9.750 3.183 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -38.294 8.832 6.551 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -39.326 9.827 2.540 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -40.651 9.043 7.212 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -41.682 10.047 3.198 1.00 0.00 H new ATOM 0 HZ PHE A 8 -42.350 9.657 5.536 1.00 0.00 H new ATOM 81 N VAL A 9 -34.844 6.624 2.890 1.00 0.00 N ATOM 82 CA VAL A 9 -33.439 6.458 2.540 1.00 0.00 C ATOM 83 C VAL A 9 -32.895 7.698 1.841 1.00 0.00 C ATOM 84 O VAL A 9 -33.580 8.316 1.027 1.00 0.00 O ATOM 85 CB VAL A 9 -33.229 5.235 1.627 1.00 0.00 C ATOM 86 CG1 VAL A 9 -33.709 5.534 0.216 1.00 0.00 C ATOM 87 CG2 VAL A 9 -31.766 4.816 1.625 1.00 0.00 C ATOM 0 H VAL A 9 -35.451 5.869 2.570 1.00 0.00 H new ATOM 0 HA VAL A 9 -32.897 6.304 3.473 1.00 0.00 H new ATOM 0 HB VAL A 9 -33.819 4.406 2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -33.553 4.659 -0.415 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -34.770 5.781 0.237 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -33.148 6.377 -0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -31.636 3.951 0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -31.152 5.639 1.260 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -31.460 4.557 2.639 1.00 0.00 H new ATOM 97 N LYS A 10 -31.658 8.058 2.166 1.00 0.00 N ATOM 98 CA LYS A 10 -31.019 9.225 1.569 1.00 0.00 C ATOM 99 C LYS A 10 -29.534 8.968 1.328 1.00 0.00 C ATOM 100 O LYS A 10 -28.768 8.760 2.269 1.00 0.00 O ATOM 101 CB LYS A 10 -31.195 10.447 2.472 1.00 0.00 C ATOM 102 CG LYS A 10 -30.854 11.762 1.791 1.00 0.00 C ATOM 103 CD LYS A 10 -29.757 12.505 2.534 1.00 0.00 C ATOM 104 CE LYS A 10 -29.140 13.596 1.672 1.00 0.00 C ATOM 105 NZ LYS A 10 -29.142 14.916 2.360 1.00 0.00 N ATOM 0 H LYS A 10 -31.078 7.558 2.840 1.00 0.00 H new ATOM 0 HA LYS A 10 -31.498 9.419 0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -32.227 10.485 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -30.565 10.330 3.354 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -30.536 11.571 0.766 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -31.746 12.387 1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -30.166 12.946 3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -28.983 11.801 2.841 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -28.116 13.321 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -29.692 13.674 0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -28.713 15.632 1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -30.120 15.191 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -28.594 14.849 3.241 1.00 0.00 H new ATOM 115 N THR A 11 -29.133 8.986 0.060 1.00 0.00 N ATOM 116 CA THR A 11 -27.741 8.757 -0.305 1.00 0.00 C ATOM 117 C THR A 11 -26.795 9.428 0.684 1.00 0.00 C ATOM 118 O THR A 11 -27.185 10.345 1.407 1.00 0.00 O ATOM 119 CB THR A 11 -27.438 9.277 -1.722 1.00 0.00 C ATOM 120 OG1 THR A 11 -26.141 9.885 -1.754 1.00 0.00 O ATOM 121 CG2 THR A 11 -28.488 10.286 -2.164 1.00 0.00 C ATOM 0 H THR A 11 -29.754 9.157 -0.731 1.00 0.00 H new ATOM 0 HA THR A 11 -27.582 7.679 -0.281 1.00 0.00 H new ATOM 0 HB THR A 11 -27.459 8.430 -2.408 1.00 0.00 H new ATOM 0 HG1 THR A 11 -25.955 10.212 -2.659 1.00 0.00 H new ATOM 0 HG21 THR A 11 -28.253 10.639 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 11 -29.470 9.812 -2.167 1.00 0.00 H new ATOM 0 HG23 THR A 11 -28.494 11.130 -1.474 1.00 0.00 H new ATOM 129 N VAL A 12 -25.549 8.966 0.711 1.00 0.00 N ATOM 130 CA VAL A 12 -24.547 9.524 1.611 1.00 0.00 C ATOM 131 C VAL A 12 -23.332 10.025 0.838 1.00 0.00 C ATOM 132 O VAL A 12 -22.236 9.480 0.965 1.00 0.00 O ATOM 133 CB VAL A 12 -24.087 8.485 2.652 1.00 0.00 C ATOM 134 CG1 VAL A 12 -23.076 9.100 3.609 1.00 0.00 C ATOM 135 CG2 VAL A 12 -25.281 7.927 3.411 1.00 0.00 C ATOM 0 H VAL A 12 -25.210 8.207 0.120 1.00 0.00 H new ATOM 0 HA VAL A 12 -25.016 10.362 2.127 1.00 0.00 H new ATOM 0 HB VAL A 12 -23.602 7.661 2.128 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -22.762 8.352 4.337 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -22.208 9.447 3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -23.532 9.943 4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -24.938 7.195 4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -25.797 8.738 3.925 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -25.965 7.448 2.711 1.00 0.00 H new ATOM 145 N GLU A 13 -23.535 11.066 0.037 1.00 0.00 N ATOM 146 CA GLU A 13 -22.456 11.640 -0.758 1.00 0.00 C ATOM 147 C GLU A 13 -21.257 11.985 0.122 1.00 0.00 C ATOM 148 O GLU A 13 -21.246 13.013 0.799 1.00 0.00 O ATOM 149 CB GLU A 13 -22.943 12.893 -1.490 1.00 0.00 C ATOM 150 CG GLU A 13 -24.179 12.658 -2.341 1.00 0.00 C ATOM 151 CD GLU A 13 -24.910 13.944 -2.674 1.00 0.00 C ATOM 152 OE1 GLU A 13 -25.145 14.750 -1.750 1.00 0.00 O ATOM 153 OE2 GLU A 13 -25.246 14.144 -3.860 1.00 0.00 O ATOM 0 H GLU A 13 -24.436 11.529 -0.079 1.00 0.00 H new ATOM 0 HA GLU A 13 -22.145 10.897 -1.492 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -23.159 13.671 -0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -22.140 13.268 -2.125 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -23.889 12.159 -3.266 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -24.856 11.985 -1.814 1.00 0.00 H new ATOM 158 N ASP A 14 -20.251 11.118 0.105 1.00 0.00 N ATOM 159 CA ASP A 14 -19.047 11.330 0.900 1.00 0.00 C ATOM 160 C ASP A 14 -17.992 10.274 0.580 1.00 0.00 C ATOM 161 O ASP A 14 -18.311 9.188 0.099 1.00 0.00 O ATOM 162 CB ASP A 14 -19.382 11.297 2.392 1.00 0.00 C ATOM 163 CG ASP A 14 -19.323 12.671 3.030 1.00 0.00 C ATOM 164 OD1 ASP A 14 -18.375 13.425 2.726 1.00 0.00 O ATOM 165 OD2 ASP A 14 -20.225 12.993 3.832 1.00 0.00 O ATOM 0 H ASP A 14 -20.245 10.262 -0.450 1.00 0.00 H new ATOM 0 HA ASP A 14 -18.643 12.311 0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -20.379 10.879 2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -18.685 10.632 2.903 1.00 0.00 H new ATOM 169 N LYS A 15 -16.733 10.604 0.851 1.00 0.00 N ATOM 170 CA LYS A 15 -15.630 9.685 0.593 1.00 0.00 C ATOM 171 C LYS A 15 -15.280 8.888 1.845 1.00 0.00 C ATOM 172 O LYS A 15 -16.010 8.922 2.837 1.00 0.00 O ATOM 173 CB LYS A 15 -14.401 10.456 0.106 1.00 0.00 C ATOM 174 CG LYS A 15 -14.731 11.816 -0.485 1.00 0.00 C ATOM 175 CD LYS A 15 -14.801 12.889 0.589 1.00 0.00 C ATOM 176 CE LYS A 15 -13.773 13.984 0.350 1.00 0.00 C ATOM 177 NZ LYS A 15 -14.188 14.905 -0.745 1.00 0.00 N ATOM 0 H LYS A 15 -16.451 11.500 1.249 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.946 8.987 -0.183 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.712 10.589 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.882 9.859 -0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.975 12.087 -1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.684 11.764 -1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.800 13.324 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.633 12.438 1.567 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.629 14.553 1.268 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.813 13.533 0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.461 15.637 -0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.301 14.366 -1.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.092 15.355 -0.496 1.00 0.00 H new ATOM 187 N TYR A 16 -14.162 8.176 1.794 1.00 0.00 N ATOM 188 CA TYR A 16 -13.716 7.370 2.925 1.00 0.00 C ATOM 189 C TYR A 16 -12.665 8.114 3.744 1.00 0.00 C ATOM 190 O TYR A 16 -12.358 9.275 3.474 1.00 0.00 O ATOM 191 CB TYR A 16 -13.146 6.037 2.435 1.00 0.00 C ATOM 192 CG TYR A 16 -14.138 5.205 1.654 1.00 0.00 C ATOM 193 CD1 TYR A 16 -15.445 5.640 1.468 1.00 0.00 C ATOM 194 CD2 TYR A 16 -13.770 3.986 1.101 1.00 0.00 C ATOM 195 CE1 TYR A 16 -16.356 4.884 0.756 1.00 0.00 C ATOM 196 CE2 TYR A 16 -14.672 3.223 0.386 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.964 3.677 0.216 1.00 0.00 C ATOM 198 OH TYR A 16 -16.866 2.919 -0.495 1.00 0.00 O ATOM 0 H TYR A 16 -13.546 8.140 0.982 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.578 7.177 3.563 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -12.275 6.232 1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.799 5.462 3.294 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.754 6.586 1.888 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.760 3.628 1.232 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -17.368 5.236 0.623 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.368 2.277 -0.037 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.430 2.099 -0.808 1.00 0.00 H new ATOM 207 N LYS A 17 -12.117 7.436 4.746 1.00 0.00 N ATOM 208 CA LYS A 17 -11.099 8.030 5.605 1.00 0.00 C ATOM 209 C LYS A 17 -10.206 6.953 6.215 1.00 0.00 C ATOM 210 O LYS A 17 -10.681 5.886 6.604 1.00 0.00 O ATOM 211 CB LYS A 17 -11.756 8.851 6.717 1.00 0.00 C ATOM 212 CG LYS A 17 -10.882 9.020 7.946 1.00 0.00 C ATOM 213 CD LYS A 17 -11.389 8.186 9.111 1.00 0.00 C ATOM 214 CE LYS A 17 -12.293 8.998 10.025 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.595 8.315 10.268 1.00 0.00 N ATOM 0 H LYS A 17 -12.361 6.474 4.984 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.481 8.687 4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.013 9.836 6.326 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.690 8.370 7.009 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.859 8.730 7.708 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.857 10.071 8.234 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.935 7.322 8.731 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.543 7.803 9.681 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.789 9.168 10.976 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.474 9.977 9.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.182 8.901 10.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.088 8.175 9.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.425 7.392 10.715 1.00 0.00 H new ATOM 225 N CYS A 18 -8.911 7.241 6.295 1.00 0.00 N ATOM 226 CA CYS A 18 -7.952 6.298 6.858 1.00 0.00 C ATOM 227 C CYS A 18 -8.275 6.000 8.319 1.00 0.00 C ATOM 228 O CYS A 18 -8.656 6.893 9.075 1.00 0.00 O ATOM 229 CB CYS A 18 -6.532 6.854 6.742 1.00 0.00 C ATOM 230 SG CYS A 18 -5.289 5.924 7.697 1.00 0.00 S ATOM 0 H CYS A 18 -8.502 8.120 5.977 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.019 5.368 6.293 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.239 6.858 5.692 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.531 7.891 7.077 1.00 0.00 H new ATOM 234 N GLU A 19 -8.121 4.738 8.709 1.00 0.00 N ATOM 235 CA GLU A 19 -8.397 4.323 10.079 1.00 0.00 C ATOM 236 C GLU A 19 -7.188 4.568 10.976 1.00 0.00 C ATOM 237 O GLU A 19 -6.985 3.870 11.969 1.00 0.00 O ATOM 238 CB GLU A 19 -8.784 2.843 10.119 1.00 0.00 C ATOM 239 CG GLU A 19 -10.253 2.590 9.825 1.00 0.00 C ATOM 240 CD GLU A 19 -11.165 3.590 10.510 1.00 0.00 C ATOM 241 OE1 GLU A 19 -11.040 3.761 11.740 1.00 0.00 O ATOM 242 OE2 GLU A 19 -12.004 4.200 9.816 1.00 0.00 O ATOM 0 H GLU A 19 -7.807 3.986 8.096 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.230 4.919 10.451 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.178 2.298 9.395 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.544 2.440 11.103 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.417 2.632 8.748 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.516 1.583 10.148 1.00 0.00 H new ATOM 247 N LYS A 20 -6.385 5.565 10.618 1.00 0.00 N ATOM 248 CA LYS A 20 -5.195 5.905 11.389 1.00 0.00 C ATOM 249 C LYS A 20 -5.074 7.415 11.565 1.00 0.00 C ATOM 250 O LYS A 20 -5.197 7.933 12.675 1.00 0.00 O ATOM 251 CB LYS A 20 -3.943 5.358 10.700 1.00 0.00 C ATOM 252 CG LYS A 20 -3.116 4.437 11.580 1.00 0.00 C ATOM 253 CD LYS A 20 -2.138 3.612 10.762 1.00 0.00 C ATOM 254 CE LYS A 20 -1.395 2.607 11.627 1.00 0.00 C ATOM 255 NZ LYS A 20 -0.732 3.259 12.791 1.00 0.00 N ATOM 0 H LYS A 20 -6.537 6.152 9.798 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.288 5.449 12.375 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.240 4.817 9.801 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.321 6.194 10.378 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.569 5.029 12.314 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.778 3.773 12.136 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.675 3.087 9.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.422 4.273 10.274 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.093 1.849 11.984 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.647 2.092 11.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.101 2.577 13.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.177 4.075 12.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.454 3.581 13.466 1.00 0.00 H new ATOM 265 N CYS A 21 -4.832 8.116 10.464 1.00 0.00 N ATOM 266 CA CYS A 21 -4.695 9.568 10.495 1.00 0.00 C ATOM 267 C CYS A 21 -6.022 10.246 10.169 1.00 0.00 C ATOM 268 O CYS A 21 -6.111 11.475 10.130 1.00 0.00 O ATOM 269 CB CYS A 21 -3.621 10.021 9.504 1.00 0.00 C ATOM 270 SG CYS A 21 -3.817 9.335 7.828 1.00 0.00 S ATOM 0 H CYS A 21 -4.726 7.703 9.538 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.396 9.859 11.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.634 11.109 9.443 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.642 9.735 9.890 1.00 0.00 H new ATOM 274 N HIS A 22 -7.052 9.440 9.937 1.00 0.00 N ATOM 275 CA HIS A 22 -8.376 9.961 9.617 1.00 0.00 C ATOM 276 C HIS A 22 -8.337 10.790 8.335 1.00 0.00 C ATOM 277 O HIS A 22 -9.140 11.705 8.151 1.00 0.00 O ATOM 278 CB HIS A 22 -8.906 10.812 10.771 1.00 0.00 C ATOM 279 CG HIS A 22 -8.068 10.729 12.010 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.616 9.657 12.703 1.00 0.00 N flip ATOM 281 CD2 HIS A 22 -7.600 11.840 12.678 1.00 0.00 C flip ATOM 282 CE1 HIS A 22 -6.889 10.136 13.765 1.00 0.00 C flip ATOM 283 NE2 HIS A 22 -6.895 11.456 13.728 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.996 8.422 9.965 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.045 9.114 9.463 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.962 11.852 10.449 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.922 10.496 11.008 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.781 12.865 12.389 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.393 9.531 14.510 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.434 12.074 14.396 1.00 0.00 H new ATOM 290 N LEU A 23 -7.398 10.464 7.455 1.00 0.00 N ATOM 291 CA LEU A 23 -7.254 11.177 6.191 1.00 0.00 C ATOM 292 C LEU A 23 -8.382 10.817 5.229 1.00 0.00 C ATOM 293 O LEU A 23 -8.528 9.660 4.834 1.00 0.00 O ATOM 294 CB LEU A 23 -5.901 10.857 5.552 1.00 0.00 C ATOM 295 CG LEU A 23 -4.808 11.911 5.727 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.431 11.282 5.582 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.990 13.040 4.723 1.00 0.00 C ATOM 0 H LEU A 23 -6.725 9.710 7.593 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.307 12.246 6.399 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.540 9.916 5.967 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.055 10.697 4.485 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.890 12.328 6.731 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.666 12.048 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.302 10.510 6.341 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.337 10.837 4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.203 13.781 4.862 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.936 12.639 3.711 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.962 13.510 4.876 1.00 0.00 H new ATOM 308 N VAL A 24 -9.176 11.815 4.855 1.00 0.00 N ATOM 309 CA VAL A 24 -10.288 11.603 3.937 1.00 0.00 C ATOM 310 C VAL A 24 -9.789 11.269 2.535 1.00 0.00 C ATOM 311 O VAL A 24 -9.188 12.108 1.862 1.00 0.00 O ATOM 312 CB VAL A 24 -11.199 12.844 3.864 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.037 12.817 2.594 1.00 0.00 C ATOM 314 CG2 VAL A 24 -12.085 12.927 5.096 1.00 0.00 C ATOM 0 H VAL A 24 -9.070 12.778 5.174 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.862 10.761 4.324 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.570 13.734 3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.674 13.701 2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.380 12.809 1.724 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.658 11.921 2.587 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.722 13.809 5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.707 12.034 5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.462 12.997 5.988 1.00 0.00 H new ATOM 324 N LEU A 25 -10.041 10.039 2.102 1.00 0.00 N ATOM 325 CA LEU A 25 -9.617 9.593 0.779 1.00 0.00 C ATOM 326 C LEU A 25 -10.821 9.244 -0.090 1.00 0.00 C ATOM 327 O LEU A 25 -11.968 9.443 0.312 1.00 0.00 O ATOM 328 CB LEU A 25 -8.693 8.381 0.900 1.00 0.00 C ATOM 329 CG LEU A 25 -8.219 8.036 2.312 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.899 6.553 2.421 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.006 8.873 2.687 1.00 0.00 C ATOM 0 H LEU A 25 -10.536 9.333 2.647 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.074 10.410 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.210 7.513 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.816 8.554 0.276 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.024 8.265 3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.563 6.327 3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.792 5.971 2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.112 6.298 1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.683 8.614 3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.196 8.676 1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.268 9.930 2.651 1.00 0.00 H new ATOM 342 N CYS A 26 -10.554 8.721 -1.282 1.00 0.00 N ATOM 343 CA CYS A 26 -11.615 8.342 -2.207 1.00 0.00 C ATOM 344 C CYS A 26 -11.525 6.861 -2.560 1.00 0.00 C ATOM 345 O CYS A 26 -12.430 6.305 -3.182 1.00 0.00 O ATOM 346 CB CYS A 26 -11.535 9.188 -3.480 1.00 0.00 C ATOM 347 SG CYS A 26 -9.838 9.629 -3.975 1.00 0.00 S ATOM 0 H CYS A 26 -9.611 8.550 -1.630 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.572 8.523 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.010 8.643 -4.296 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.108 10.103 -3.332 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.874 10.341 -5.062 1.00 0.00 H new ATOM 351 N SER A 27 -10.427 6.228 -2.158 1.00 0.00 N ATOM 352 CA SER A 27 -10.216 4.812 -2.435 1.00 0.00 C ATOM 353 C SER A 27 -9.034 4.271 -1.636 1.00 0.00 C ATOM 354 O SER A 27 -7.916 4.153 -2.137 1.00 0.00 O ATOM 355 CB SER A 27 -9.979 4.593 -3.931 1.00 0.00 C ATOM 356 OG SER A 27 -8.823 5.285 -4.370 1.00 0.00 O ATOM 0 H SER A 27 -9.670 6.674 -1.639 1.00 0.00 H new ATOM 0 HA SER A 27 -11.113 4.271 -2.133 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.868 3.528 -4.133 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.847 4.935 -4.494 1.00 0.00 H new ATOM 0 HG SER A 27 -8.082 5.107 -3.754 1.00 0.00 H new ATOM 361 N PRO A 28 -9.287 3.937 -0.362 1.00 0.00 N ATOM 362 CA PRO A 28 -8.256 3.403 0.534 1.00 0.00 C ATOM 363 C PRO A 28 -7.823 1.994 0.146 1.00 0.00 C ATOM 364 O PRO A 28 -8.086 1.536 -0.967 1.00 0.00 O ATOM 365 CB PRO A 28 -8.946 3.393 1.901 1.00 0.00 C ATOM 366 CG PRO A 28 -10.401 3.302 1.590 1.00 0.00 C ATOM 367 CD PRO A 28 -10.596 4.051 0.301 1.00 0.00 C ATOM 0 HA PRO A 28 -7.343 3.998 0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.616 2.547 2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.718 4.296 2.466 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.714 2.263 1.489 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.999 3.739 2.390 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.391 3.613 -0.302 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.867 5.092 0.478 1.00 0.00 H new ATOM 372 N LYS A 29 -7.158 1.308 1.071 1.00 0.00 N ATOM 373 CA LYS A 29 -6.690 -0.050 0.826 1.00 0.00 C ATOM 374 C LYS A 29 -7.396 -1.044 1.744 1.00 0.00 C ATOM 375 O LYS A 29 -6.750 -1.796 2.473 1.00 0.00 O ATOM 376 CB LYS A 29 -5.176 -0.136 1.035 1.00 0.00 C ATOM 377 CG LYS A 29 -4.392 0.881 0.223 1.00 0.00 C ATOM 378 CD LYS A 29 -4.609 0.690 -1.269 1.00 0.00 C ATOM 379 CE LYS A 29 -3.960 1.805 -2.074 1.00 0.00 C ATOM 380 NZ LYS A 29 -4.630 2.000 -3.390 1.00 0.00 N ATOM 0 H LYS A 29 -6.932 1.671 1.997 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.924 -0.306 -0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.955 0.007 2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.837 -1.138 0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.695 1.888 0.510 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.330 0.790 0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.196 -0.271 -1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.678 0.661 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.999 2.734 -1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.907 1.573 -2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.159 2.768 -3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.571 1.121 -3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.629 2.247 -3.238 1.00 0.00 H new ATOM 390 N GLN A 30 -8.725 -1.040 1.701 1.00 0.00 N ATOM 391 CA GLN A 30 -9.518 -1.942 2.528 1.00 0.00 C ATOM 392 C GLN A 30 -8.803 -3.275 2.720 1.00 0.00 C ATOM 393 O GLN A 30 -8.442 -3.944 1.751 1.00 0.00 O ATOM 394 CB GLN A 30 -10.892 -2.172 1.897 1.00 0.00 C ATOM 395 CG GLN A 30 -12.038 -2.101 2.892 1.00 0.00 C ATOM 396 CD GLN A 30 -13.397 -2.123 2.219 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.528 -1.772 1.047 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.418 -2.537 2.961 1.00 0.00 N ATOM 0 H GLN A 30 -9.274 -0.423 1.103 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.649 -1.477 3.505 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.053 -1.428 1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.902 -3.149 1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.966 -2.940 3.584 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.944 -1.191 3.484 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.264 -2.819 3.929 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.356 -2.573 2.563 1.00 0.00 H new ATOM 405 N THR A 31 -8.600 -3.656 3.977 1.00 0.00 N ATOM 406 CA THR A 31 -7.927 -4.910 4.296 1.00 0.00 C ATOM 407 C THR A 31 -8.893 -6.087 4.222 1.00 0.00 C ATOM 408 O THR A 31 -9.875 -6.049 3.481 1.00 0.00 O ATOM 409 CB THR A 31 -7.297 -4.867 5.700 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.305 -5.066 6.697 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.597 -3.537 5.939 1.00 0.00 C ATOM 0 H THR A 31 -8.892 -3.115 4.791 1.00 0.00 H new ATOM 0 HA THR A 31 -7.139 -5.043 3.555 1.00 0.00 H new ATOM 0 HB THR A 31 -6.559 -5.666 5.766 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.384 -4.259 7.248 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.160 -3.530 6.937 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.810 -3.402 5.197 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.319 -2.725 5.854 1.00 0.00 H new ATOM 419 N GLU A 32 -8.606 -7.131 4.992 1.00 0.00 N ATOM 420 CA GLU A 32 -9.451 -8.320 5.012 1.00 0.00 C ATOM 421 C GLU A 32 -10.382 -8.306 6.222 1.00 0.00 C ATOM 422 O GLU A 32 -10.992 -9.320 6.560 1.00 0.00 O ATOM 423 CB GLU A 32 -8.590 -9.585 5.032 1.00 0.00 C ATOM 424 CG GLU A 32 -9.115 -10.692 4.134 1.00 0.00 C ATOM 425 CD GLU A 32 -9.776 -11.811 4.914 1.00 0.00 C ATOM 426 OE1 GLU A 32 -10.981 -11.694 5.215 1.00 0.00 O ATOM 427 OE2 GLU A 32 -9.086 -12.806 5.225 1.00 0.00 O ATOM 0 H GLU A 32 -7.796 -7.178 5.610 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.059 -8.317 4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.576 -9.329 4.724 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.529 -9.957 6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -9.832 -10.273 3.428 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.292 -11.100 3.547 1.00 0.00 H new ATOM 432 N CYS A 33 -10.484 -7.150 6.869 1.00 0.00 N ATOM 433 CA CYS A 33 -11.338 -7.002 8.041 1.00 0.00 C ATOM 434 C CYS A 33 -12.506 -6.065 7.748 1.00 0.00 C ATOM 435 O CYS A 33 -13.588 -6.208 8.317 1.00 0.00 O ATOM 436 CB CYS A 33 -10.528 -6.471 9.224 1.00 0.00 C ATOM 437 SG CYS A 33 -10.126 -4.698 9.114 1.00 0.00 S ATOM 0 H CYS A 33 -9.985 -6.301 6.601 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.738 -7.984 8.295 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.087 -6.650 10.143 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.601 -7.039 9.300 1.00 0.00 H new ATOM 441 N GLY A 34 -12.279 -5.105 6.856 1.00 0.00 N ATOM 442 CA GLY A 34 -13.320 -4.158 6.503 1.00 0.00 C ATOM 443 C GLY A 34 -12.849 -2.720 6.586 1.00 0.00 C ATOM 444 O GLY A 34 -13.128 -1.915 5.697 1.00 0.00 O ATOM 0 H GLY A 34 -11.392 -4.967 6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.667 -4.365 5.491 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.173 -4.296 7.167 1.00 0.00 H new ATOM 448 N HIS A 35 -12.132 -2.395 7.657 1.00 0.00 N ATOM 449 CA HIS A 35 -11.621 -1.043 7.855 1.00 0.00 C ATOM 450 C HIS A 35 -10.883 -0.555 6.612 1.00 0.00 C ATOM 451 O HIS A 35 -10.824 -1.253 5.599 1.00 0.00 O ATOM 452 CB HIS A 35 -10.690 -0.998 9.065 1.00 0.00 C ATOM 453 CG HIS A 35 -11.401 -1.159 10.374 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.475 -2.360 11.047 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.071 -0.262 11.134 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.161 -2.195 12.165 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.534 -0.929 12.241 1.00 0.00 N ATOM 0 H HIS A 35 -11.892 -3.050 8.401 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.470 -0.383 8.036 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.943 -1.785 8.968 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.155 -0.049 9.066 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.215 0.785 10.911 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.379 -2.963 12.892 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.077 -0.515 12.999 1.00 0.00 H new ATOM 464 N ARG A 36 -10.322 0.647 6.696 1.00 0.00 N ATOM 465 CA ARG A 36 -9.590 1.228 5.578 1.00 0.00 C ATOM 466 C ARG A 36 -8.417 2.069 6.074 1.00 0.00 C ATOM 467 O ARG A 36 -8.415 2.541 7.212 1.00 0.00 O ATOM 468 CB ARG A 36 -10.522 2.089 4.722 1.00 0.00 C ATOM 469 CG ARG A 36 -11.622 1.297 4.034 1.00 0.00 C ATOM 470 CD ARG A 36 -12.879 2.132 3.852 1.00 0.00 C ATOM 471 NE ARG A 36 -14.027 1.316 3.466 1.00 0.00 N ATOM 472 CZ ARG A 36 -15.256 1.800 3.322 1.00 0.00 C ATOM 473 NH1 ARG A 36 -15.496 3.087 3.530 1.00 0.00 N ATOM 474 NH2 ARG A 36 -16.250 0.994 2.969 1.00 0.00 N ATOM 0 H ARG A 36 -10.361 1.237 7.527 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.199 0.412 4.970 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.976 2.854 5.352 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.932 2.607 3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.270 0.951 3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.855 0.410 4.622 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.103 2.657 4.781 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.702 2.892 3.091 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.877 0.321 3.298 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.736 3.710 3.802 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.441 3.454 3.418 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.070 0.003 2.808 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -17.193 1.366 2.859 1.00 0.00 H new ATOM 485 N PHE A 37 -7.421 2.252 5.214 1.00 0.00 N ATOM 486 CA PHE A 37 -6.242 3.034 5.566 1.00 0.00 C ATOM 487 C PHE A 37 -5.677 3.748 4.341 1.00 0.00 C ATOM 488 O PHE A 37 -6.016 3.417 3.205 1.00 0.00 O ATOM 489 CB PHE A 37 -5.170 2.132 6.183 1.00 0.00 C ATOM 490 CG PHE A 37 -5.467 1.732 7.599 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.294 0.653 7.869 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.920 2.433 8.661 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.569 0.282 9.171 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.192 2.067 9.966 1.00 0.00 C ATOM 495 CZ PHE A 37 -6.017 0.989 10.221 1.00 0.00 C ATOM 0 H PHE A 37 -7.407 1.870 4.269 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.541 3.785 6.298 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.068 1.234 5.574 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.211 2.649 6.153 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.728 0.096 7.052 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.273 3.276 8.467 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.215 -0.561 9.368 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.760 2.623 10.785 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.230 0.700 11.239 1.00 0.00 H new ATOM 504 N CYS A 38 -4.815 4.730 4.581 1.00 0.00 N ATOM 505 CA CYS A 38 -4.203 5.493 3.499 1.00 0.00 C ATOM 506 C CYS A 38 -2.919 4.824 3.020 1.00 0.00 C ATOM 507 O CYS A 38 -2.416 3.897 3.655 1.00 0.00 O ATOM 508 CB CYS A 38 -3.906 6.922 3.959 1.00 0.00 C ATOM 509 SG CYS A 38 -2.553 7.046 5.173 1.00 0.00 S ATOM 0 H CYS A 38 -4.524 5.017 5.516 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.907 5.525 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.655 7.528 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.810 7.348 4.394 1.00 0.00 H new ATOM 513 N GLU A 39 -2.393 5.300 1.896 1.00 0.00 N ATOM 514 CA GLU A 39 -1.168 4.747 1.332 1.00 0.00 C ATOM 515 C GLU A 39 -0.077 4.647 2.394 1.00 0.00 C ATOM 516 O GLU A 39 0.403 3.557 2.705 1.00 0.00 O ATOM 517 CB GLU A 39 -0.681 5.610 0.165 1.00 0.00 C ATOM 518 CG GLU A 39 -1.219 5.168 -1.185 1.00 0.00 C ATOM 519 CD GLU A 39 -0.302 5.548 -2.331 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.282 6.651 -2.281 1.00 0.00 O ATOM 521 OE2 GLU A 39 -0.169 4.745 -3.277 1.00 0.00 O ATOM 0 H GLU A 39 -2.796 6.067 1.358 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.388 3.744 0.966 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.974 6.645 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.408 5.588 0.137 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.359 4.087 -1.180 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.200 5.616 -1.345 1.00 0.00 H new ATOM 526 N SER A 40 0.310 5.793 2.946 1.00 0.00 N ATOM 527 CA SER A 40 1.347 5.836 3.971 1.00 0.00 C ATOM 528 C SER A 40 1.082 4.797 5.056 1.00 0.00 C ATOM 529 O SER A 40 1.650 3.704 5.040 1.00 0.00 O ATOM 530 CB SER A 40 1.423 7.231 4.592 1.00 0.00 C ATOM 531 OG SER A 40 2.125 8.128 3.748 1.00 0.00 O ATOM 0 H SER A 40 -0.079 6.704 2.701 1.00 0.00 H new ATOM 0 HA SER A 40 2.301 5.605 3.497 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.416 7.608 4.771 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.919 7.175 5.561 1.00 0.00 H new ATOM 0 HG SER A 40 2.158 9.013 4.167 1.00 0.00 H new ATOM 536 N CYS A 41 0.213 5.146 6.000 1.00 0.00 N ATOM 537 CA CYS A 41 -0.129 4.246 7.095 1.00 0.00 C ATOM 538 C CYS A 41 -0.119 2.794 6.629 1.00 0.00 C ATOM 539 O CYS A 41 0.513 1.937 7.247 1.00 0.00 O ATOM 540 CB CYS A 41 -1.504 4.602 7.664 1.00 0.00 C ATOM 541 SG CYS A 41 -1.571 6.224 8.491 1.00 0.00 S ATOM 0 H CYS A 41 -0.267 6.046 6.028 1.00 0.00 H new ATOM 0 HA CYS A 41 0.622 4.363 7.877 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.234 4.588 6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.801 3.831 8.375 1.00 0.00 H new ATOM 545 N MET A 42 -0.824 2.524 5.535 1.00 0.00 N ATOM 546 CA MET A 42 -0.895 1.175 4.986 1.00 0.00 C ATOM 547 C MET A 42 0.500 0.580 4.824 1.00 0.00 C ATOM 548 O MET A 42 0.763 -0.538 5.266 1.00 0.00 O ATOM 549 CB MET A 42 -1.616 1.188 3.636 1.00 0.00 C ATOM 550 CG MET A 42 -1.545 -0.137 2.896 1.00 0.00 C ATOM 551 SD MET A 42 -2.971 -1.192 3.220 1.00 0.00 S ATOM 552 CE MET A 42 -3.211 -0.908 4.973 1.00 0.00 C ATOM 0 H MET A 42 -1.354 3.221 5.012 1.00 0.00 H new ATOM 0 HA MET A 42 -1.457 0.555 5.684 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.662 1.450 3.795 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.183 1.968 3.010 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.475 0.053 1.825 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.636 -0.663 3.187 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.061 -1.494 5.324 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.315 -1.208 5.516 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.404 0.151 5.147 1.00 0.00 H new ATOM 560 N ALA A 43 1.390 1.334 4.187 1.00 0.00 N ATOM 561 CA ALA A 43 2.758 0.881 3.968 1.00 0.00 C ATOM 562 C ALA A 43 3.502 0.722 5.290 1.00 0.00 C ATOM 563 O ALA A 43 4.455 -0.049 5.388 1.00 0.00 O ATOM 564 CB ALA A 43 3.496 1.853 3.059 1.00 0.00 C ATOM 0 H ALA A 43 1.188 2.261 3.814 1.00 0.00 H new ATOM 0 HA ALA A 43 2.719 -0.095 3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.516 1.503 2.904 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.983 1.914 2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.518 2.839 3.522 1.00 0.00 H new ATOM 570 N ALA A 44 3.059 1.457 6.305 1.00 0.00 N ATOM 571 CA ALA A 44 3.681 1.396 7.621 1.00 0.00 C ATOM 572 C ALA A 44 3.322 0.100 8.339 1.00 0.00 C ATOM 573 O ALA A 44 4.200 -0.628 8.807 1.00 0.00 O ATOM 574 CB ALA A 44 3.266 2.597 8.458 1.00 0.00 C ATOM 0 H ALA A 44 2.271 2.102 6.240 1.00 0.00 H new ATOM 0 HA ALA A 44 4.762 1.418 7.485 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.738 2.538 9.439 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.579 3.514 7.959 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.183 2.601 8.577 1.00 0.00 H new ATOM 580 N LEU A 45 2.027 -0.186 8.423 1.00 0.00 N ATOM 581 CA LEU A 45 1.552 -1.396 9.086 1.00 0.00 C ATOM 582 C LEU A 45 2.156 -2.641 8.443 1.00 0.00 C ATOM 583 O LEU A 45 2.759 -3.472 9.123 1.00 0.00 O ATOM 584 CB LEU A 45 0.025 -1.467 9.025 1.00 0.00 C ATOM 585 CG LEU A 45 -0.727 -0.309 9.683 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.221 -0.428 9.423 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.444 -0.270 11.178 1.00 0.00 C ATOM 0 H LEU A 45 1.287 0.403 8.040 1.00 0.00 H new ATOM 0 HA LEU A 45 1.867 -1.358 10.129 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.275 -1.521 7.978 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.295 -2.396 9.496 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.376 0.625 9.244 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.740 0.404 9.898 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.406 -0.406 8.349 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.588 -1.368 9.835 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.987 0.560 11.630 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.767 -1.206 11.634 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.625 -0.136 11.343 1.00 0.00 H new ATOM 598 N LEU A 46 1.992 -2.761 7.130 1.00 0.00 N ATOM 599 CA LEU A 46 2.524 -3.904 6.396 1.00 0.00 C ATOM 600 C LEU A 46 4.003 -4.112 6.706 1.00 0.00 C ATOM 601 O LEU A 46 4.498 -5.238 6.692 1.00 0.00 O ATOM 602 CB LEU A 46 2.331 -3.702 4.892 1.00 0.00 C ATOM 603 CG LEU A 46 0.890 -3.501 4.421 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.863 -2.926 3.014 1.00 0.00 C ATOM 605 CD2 LEU A 46 0.121 -4.812 4.479 1.00 0.00 C ATOM 0 H LEU A 46 1.496 -2.082 6.553 1.00 0.00 H new ATOM 0 HA LEU A 46 1.978 -4.793 6.712 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.917 -2.836 4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.744 -4.567 4.374 1.00 0.00 H new ATOM 0 HG LEU A 46 0.406 -2.790 5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.171 -2.790 2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.375 -1.964 3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.365 -3.611 2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.902 -4.649 4.140 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.604 -5.546 3.834 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.109 -5.182 5.504 1.00 0.00 H new ATOM 616 N SER A 47 4.702 -3.018 6.989 1.00 0.00 N ATOM 617 CA SER A 47 6.125 -3.079 7.303 1.00 0.00 C ATOM 618 C SER A 47 6.343 -3.318 8.793 1.00 0.00 C ATOM 619 O SER A 47 7.400 -2.998 9.336 1.00 0.00 O ATOM 620 CB SER A 47 6.819 -1.785 6.875 1.00 0.00 C ATOM 621 OG SER A 47 8.227 -1.900 6.989 1.00 0.00 O ATOM 0 H SER A 47 4.306 -2.078 7.007 1.00 0.00 H new ATOM 0 HA SER A 47 6.558 -3.914 6.752 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.552 -1.549 5.845 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.467 -0.958 7.492 1.00 0.00 H new ATOM 0 HG SER A 47 8.452 -2.336 7.838 1.00 0.00 H new ATOM 626 N SER A 48 5.335 -3.883 9.449 1.00 0.00 N ATOM 627 CA SER A 48 5.414 -4.163 10.878 1.00 0.00 C ATOM 628 C SER A 48 5.564 -5.660 11.131 1.00 0.00 C ATOM 629 O SER A 48 5.424 -6.127 12.262 1.00 0.00 O ATOM 630 CB SER A 48 4.166 -3.637 11.591 1.00 0.00 C ATOM 631 OG SER A 48 4.253 -3.845 12.991 1.00 0.00 O ATOM 0 H SER A 48 4.454 -4.156 9.014 1.00 0.00 H new ATOM 0 HA SER A 48 6.293 -3.655 11.275 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.047 -2.573 11.385 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.281 -4.139 11.200 1.00 0.00 H new ATOM 0 HG SER A 48 4.629 -4.733 13.167 1.00 0.00 H new ATOM 636 N SER A 49 5.852 -6.407 10.070 1.00 0.00 N ATOM 637 CA SER A 49 6.018 -7.852 10.176 1.00 0.00 C ATOM 638 C SER A 49 4.670 -8.543 10.352 1.00 0.00 C ATOM 639 O SER A 49 4.261 -9.351 9.518 1.00 0.00 O ATOM 640 CB SER A 49 6.938 -8.196 11.350 1.00 0.00 C ATOM 641 OG SER A 49 7.626 -9.413 11.118 1.00 0.00 O ATOM 0 H SER A 49 5.975 -6.036 9.128 1.00 0.00 H new ATOM 0 HA SER A 49 6.471 -8.209 9.251 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.657 -7.391 11.501 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.351 -8.275 12.265 1.00 0.00 H new ATOM 0 HG SER A 49 8.208 -9.610 11.881 1.00 0.00 H new ATOM 646 N SER A 50 3.984 -8.220 11.443 1.00 0.00 N ATOM 647 CA SER A 50 2.682 -8.811 11.732 1.00 0.00 C ATOM 648 C SER A 50 1.578 -7.762 11.646 1.00 0.00 C ATOM 649 O SER A 50 0.949 -7.402 12.642 1.00 0.00 O ATOM 650 CB SER A 50 2.687 -9.451 13.121 1.00 0.00 C ATOM 651 OG SER A 50 2.001 -10.691 13.113 1.00 0.00 O ATOM 0 H SER A 50 4.308 -7.552 12.142 1.00 0.00 H new ATOM 0 HA SER A 50 2.486 -9.581 10.986 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.715 -9.602 13.452 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.218 -8.777 13.837 1.00 0.00 H new ATOM 0 HG SER A 50 2.020 -11.081 14.012 1.00 0.00 H new ATOM 656 N PRO A 51 1.334 -7.258 10.428 1.00 0.00 N ATOM 657 CA PRO A 51 0.305 -6.244 10.181 1.00 0.00 C ATOM 658 C PRO A 51 -1.106 -6.800 10.341 1.00 0.00 C ATOM 659 O PRO A 51 -1.482 -7.769 9.681 1.00 0.00 O ATOM 660 CB PRO A 51 0.555 -5.830 8.729 1.00 0.00 C ATOM 661 CG PRO A 51 1.220 -7.010 8.108 1.00 0.00 C ATOM 662 CD PRO A 51 2.044 -7.641 9.195 1.00 0.00 C ATOM 0 HA PRO A 51 0.368 -5.419 10.890 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.378 -5.588 8.220 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.188 -4.944 8.673 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.483 -7.713 7.719 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.847 -6.708 7.269 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.097 -8.724 9.082 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.069 -7.269 9.189 1.00 0.00 H new ATOM 667 N LYS A 52 -1.885 -6.179 11.220 1.00 0.00 N ATOM 668 CA LYS A 52 -3.256 -6.609 11.467 1.00 0.00 C ATOM 669 C LYS A 52 -4.250 -5.542 11.020 1.00 0.00 C ATOM 670 O LYS A 52 -4.959 -5.716 10.028 1.00 0.00 O ATOM 671 CB LYS A 52 -3.457 -6.918 12.952 1.00 0.00 C ATOM 672 CG LYS A 52 -2.281 -7.641 13.587 1.00 0.00 C ATOM 673 CD LYS A 52 -2.183 -7.346 15.074 1.00 0.00 C ATOM 674 CE LYS A 52 -0.792 -7.649 15.612 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.844 -8.473 16.851 1.00 0.00 N ATOM 0 H LYS A 52 -1.590 -5.375 11.774 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.436 -7.514 10.887 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.632 -5.985 13.488 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.354 -7.527 13.070 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.387 -8.715 13.434 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.357 -7.339 13.093 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.424 -6.298 15.255 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.920 -7.941 15.613 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.215 -8.174 14.851 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.271 -6.714 15.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.123 -8.658 17.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.373 -7.962 17.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.318 -9.376 16.648 1.00 0.00 H new ATOM 685 N CYS A 53 -4.296 -4.437 11.756 1.00 0.00 N ATOM 686 CA CYS A 53 -5.201 -3.340 11.436 1.00 0.00 C ATOM 687 C CYS A 53 -5.432 -2.451 12.654 1.00 0.00 C ATOM 688 O CYS A 53 -6.247 -2.765 13.522 1.00 0.00 O ATOM 689 CB CYS A 53 -6.538 -3.887 10.929 1.00 0.00 C ATOM 690 SG CYS A 53 -7.930 -2.724 11.101 1.00 0.00 S ATOM 0 H CYS A 53 -3.716 -4.277 12.580 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.740 -2.739 10.652 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.433 -4.158 9.879 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.774 -4.802 11.472 1.00 0.00 H new ATOM 694 N THR A 54 -4.706 -1.338 12.712 1.00 0.00 N ATOM 695 CA THR A 54 -4.830 -0.403 13.824 1.00 0.00 C ATOM 696 C THR A 54 -6.261 -0.359 14.349 1.00 0.00 C ATOM 697 O THR A 54 -6.486 -0.263 15.554 1.00 0.00 O ATOM 698 CB THR A 54 -4.402 1.019 13.412 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.238 1.412 14.145 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.525 2.014 13.661 1.00 0.00 C ATOM 0 H THR A 54 -4.027 -1.063 12.003 1.00 0.00 H new ATOM 0 HA THR A 54 -4.168 -0.760 14.613 1.00 0.00 H new ATOM 0 HB THR A 54 -4.173 1.012 12.346 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.120 2.382 14.075 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.201 3.011 13.363 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.400 1.728 13.078 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.780 2.017 14.721 1.00 0.00 H new ATOM 708 N ALA A 55 -7.224 -0.431 13.436 1.00 0.00 N ATOM 709 CA ALA A 55 -8.632 -0.402 13.808 1.00 0.00 C ATOM 710 C ALA A 55 -8.957 -1.500 14.815 1.00 0.00 C ATOM 711 O ALA A 55 -9.119 -1.236 16.007 1.00 0.00 O ATOM 712 CB ALA A 55 -9.509 -0.543 12.571 1.00 0.00 C ATOM 0 H ALA A 55 -7.054 -0.510 12.433 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.837 0.560 14.278 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.558 -0.520 12.864 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.306 0.279 11.885 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.291 -1.490 12.077 1.00 0.00 H new ATOM 718 N CYS A 56 -9.051 -2.734 14.330 1.00 0.00 N ATOM 719 CA CYS A 56 -9.357 -3.873 15.187 1.00 0.00 C ATOM 720 C CYS A 56 -8.169 -4.826 15.270 1.00 0.00 C ATOM 721 O CYS A 56 -8.001 -5.538 16.258 1.00 0.00 O ATOM 722 CB CYS A 56 -10.587 -4.617 14.661 1.00 0.00 C ATOM 723 SG CYS A 56 -10.429 -5.191 12.939 1.00 0.00 S ATOM 0 H CYS A 56 -8.919 -2.970 13.347 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.568 -3.497 16.188 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.780 -5.476 15.303 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.455 -3.961 14.736 1.00 0.00 H new ATOM 727 N GLN A 57 -7.348 -4.832 14.224 1.00 0.00 N ATOM 728 CA GLN A 57 -6.175 -5.698 14.179 1.00 0.00 C ATOM 729 C GLN A 57 -6.551 -7.098 13.705 1.00 0.00 C ATOM 730 O GLN A 57 -6.904 -7.961 14.508 1.00 0.00 O ATOM 731 CB GLN A 57 -5.517 -5.772 15.557 1.00 0.00 C ATOM 732 CG GLN A 57 -5.556 -4.459 16.322 1.00 0.00 C ATOM 733 CD GLN A 57 -4.173 -3.936 16.655 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.215 -4.703 16.756 1.00 0.00 O ATOM 735 NE2 GLN A 57 -4.062 -2.625 16.829 1.00 0.00 N ATOM 0 H GLN A 57 -7.473 -4.248 13.397 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.466 -5.272 13.469 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.015 -6.541 16.147 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.479 -6.083 15.438 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -6.089 -3.714 15.731 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.120 -4.597 17.245 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.883 -2.027 16.736 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.156 -2.216 17.056 1.00 0.00 H new ATOM 742 N GLU A 58 -6.473 -7.316 12.396 1.00 0.00 N ATOM 743 CA GLU A 58 -6.806 -8.612 11.816 1.00 0.00 C ATOM 744 C GLU A 58 -5.686 -9.104 10.906 1.00 0.00 C ATOM 745 O GLU A 58 -5.007 -10.085 11.212 1.00 0.00 O ATOM 746 CB GLU A 58 -8.115 -8.522 11.030 1.00 0.00 C ATOM 747 CG GLU A 58 -9.253 -9.316 11.650 1.00 0.00 C ATOM 748 CD GLU A 58 -9.876 -10.299 10.678 1.00 0.00 C ATOM 749 OE1 GLU A 58 -9.121 -11.070 10.049 1.00 0.00 O ATOM 750 OE2 GLU A 58 -11.118 -10.298 10.547 1.00 0.00 O ATOM 0 H GLU A 58 -6.182 -6.612 11.717 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.928 -9.326 12.631 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.412 -7.476 10.954 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -7.945 -8.880 10.015 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -8.881 -9.857 12.520 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.019 -8.628 12.006 1.00 0.00 H new ATOM 755 N SER A 59 -5.497 -8.417 9.783 1.00 0.00 N ATOM 756 CA SER A 59 -4.462 -8.787 8.825 1.00 0.00 C ATOM 757 C SER A 59 -4.428 -7.805 7.657 1.00 0.00 C ATOM 758 O SER A 59 -5.424 -7.625 6.955 1.00 0.00 O ATOM 759 CB SER A 59 -4.701 -10.207 8.306 1.00 0.00 C ATOM 760 OG SER A 59 -3.681 -11.087 8.744 1.00 0.00 O ATOM 0 H SER A 59 -6.047 -7.601 9.515 1.00 0.00 H new ATOM 0 HA SER A 59 -3.499 -8.752 9.335 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.670 -10.566 8.653 1.00 0.00 H new ATOM 0 HB3 SER A 59 -4.736 -10.199 7.217 1.00 0.00 H new ATOM 0 HG SER A 59 -3.683 -11.129 9.723 1.00 0.00 H new ATOM 765 N ILE A 60 -3.276 -7.175 7.456 1.00 0.00 N ATOM 766 CA ILE A 60 -3.111 -6.213 6.373 1.00 0.00 C ATOM 767 C ILE A 60 -2.069 -6.691 5.368 1.00 0.00 C ATOM 768 O ILE A 60 -0.901 -6.876 5.708 1.00 0.00 O ATOM 769 CB ILE A 60 -2.696 -4.830 6.908 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.206 -4.637 8.337 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.224 -3.731 5.998 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.622 -3.425 9.029 1.00 0.00 C ATOM 0 H ILE A 60 -2.443 -7.313 8.028 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.078 -6.126 5.877 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.608 -4.773 6.921 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.292 -4.546 8.317 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.971 -5.527 8.921 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -2.923 -2.759 6.389 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -2.816 -3.861 4.996 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.312 -3.784 5.957 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.028 -3.351 10.038 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.538 -3.523 9.081 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.879 -2.527 8.468 1.00 0.00 H new ATOM 783 N VAL A 61 -2.500 -6.889 4.125 1.00 0.00 N ATOM 784 CA VAL A 61 -1.604 -7.342 3.068 1.00 0.00 C ATOM 785 C VAL A 61 -1.941 -6.677 1.739 1.00 0.00 C ATOM 786 O VAL A 61 -3.107 -6.597 1.350 1.00 0.00 O ATOM 787 CB VAL A 61 -1.668 -8.872 2.895 1.00 0.00 C ATOM 788 CG1 VAL A 61 -0.845 -9.309 1.693 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.193 -9.571 4.160 1.00 0.00 C ATOM 0 H VAL A 61 -3.464 -6.743 3.826 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.594 -7.059 3.366 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.705 -9.157 2.717 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.902 -10.392 1.587 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.236 -8.835 0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.194 -9.013 1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.245 -10.651 4.020 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.164 -9.281 4.371 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.830 -9.282 4.996 1.00 0.00 H new ATOM 799 N LYS A 62 -0.914 -6.202 1.044 1.00 0.00 N ATOM 800 CA LYS A 62 -1.100 -5.544 -0.244 1.00 0.00 C ATOM 801 C LYS A 62 -1.818 -6.463 -1.225 1.00 0.00 C ATOM 802 O LYS A 62 -2.788 -6.063 -1.870 1.00 0.00 O ATOM 803 CB LYS A 62 0.251 -5.120 -0.823 1.00 0.00 C ATOM 804 CG LYS A 62 1.280 -6.237 -0.849 1.00 0.00 C ATOM 805 CD LYS A 62 2.684 -5.709 -0.602 1.00 0.00 C ATOM 806 CE LYS A 62 3.477 -6.637 0.305 1.00 0.00 C ATOM 807 NZ LYS A 62 4.737 -6.002 0.782 1.00 0.00 N ATOM 0 H LYS A 62 0.057 -6.260 1.351 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.715 -4.658 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.102 -4.751 -1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.644 -4.289 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.031 -6.980 -0.091 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.245 -6.743 -1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.204 -5.596 -1.553 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.627 -4.718 -0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.865 -6.918 1.162 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.714 -7.555 -0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.249 -6.666 1.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.333 -5.757 -0.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.510 -5.139 1.317 1.00 0.00 H new ATOM 817 N ASP A 63 -1.339 -7.698 -1.334 1.00 0.00 N ATOM 818 CA ASP A 63 -1.937 -8.675 -2.235 1.00 0.00 C ATOM 819 C ASP A 63 -3.426 -8.842 -1.945 1.00 0.00 C ATOM 820 O ASP A 63 -4.239 -8.954 -2.862 1.00 0.00 O ATOM 821 CB ASP A 63 -1.225 -10.023 -2.106 1.00 0.00 C ATOM 822 CG ASP A 63 -0.342 -10.328 -3.298 1.00 0.00 C ATOM 823 OD1 ASP A 63 -0.623 -9.802 -4.395 1.00 0.00 O ATOM 824 OD2 ASP A 63 0.633 -11.093 -3.136 1.00 0.00 O ATOM 0 H ASP A 63 -0.537 -8.046 -0.808 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.823 -8.309 -3.255 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.620 -10.025 -1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.967 -10.813 -1.996 1.00 0.00 H new ATOM 828 N LYS A 64 -3.774 -8.858 -0.663 1.00 0.00 N ATOM 829 CA LYS A 64 -5.165 -9.011 -0.251 1.00 0.00 C ATOM 830 C LYS A 64 -5.861 -7.655 -0.171 1.00 0.00 C ATOM 831 O LYS A 64 -7.064 -7.578 0.077 1.00 0.00 O ATOM 832 CB LYS A 64 -5.241 -9.715 1.106 1.00 0.00 C ATOM 833 CG LYS A 64 -4.293 -10.896 1.233 1.00 0.00 C ATOM 834 CD LYS A 64 -5.045 -12.216 1.240 1.00 0.00 C ATOM 835 CE LYS A 64 -4.090 -13.400 1.237 1.00 0.00 C ATOM 836 NZ LYS A 64 -4.737 -14.635 1.761 1.00 0.00 N ATOM 0 H LYS A 64 -3.113 -8.767 0.108 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.675 -9.618 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.018 -8.994 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.262 -10.060 1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.583 -10.885 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.713 -10.801 2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.686 -12.266 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.696 -12.270 0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.736 -13.578 0.222 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.215 -13.163 1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.054 -15.419 1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.053 -14.473 2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.557 -14.876 1.168 1.00 0.00 H new ATOM 846 N VAL A 65 -5.097 -6.589 -0.384 1.00 0.00 N ATOM 847 CA VAL A 65 -5.641 -5.238 -0.340 1.00 0.00 C ATOM 848 C VAL A 65 -6.064 -4.770 -1.728 1.00 0.00 C ATOM 849 O VAL A 65 -5.521 -5.217 -2.739 1.00 0.00 O ATOM 850 CB VAL A 65 -4.619 -4.240 0.237 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.458 -3.045 -0.691 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.038 -3.792 1.628 1.00 0.00 C ATOM 0 H VAL A 65 -4.099 -6.635 -0.589 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.515 -5.270 0.311 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.654 -4.741 0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.732 -2.351 -0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.108 -3.386 -1.666 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.418 -2.542 -0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.304 -3.087 2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.014 -3.309 1.576 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.097 -4.658 2.287 1.00 0.00 H new ATOM 862 N PHE A 66 -7.037 -3.866 -1.770 1.00 0.00 N ATOM 863 CA PHE A 66 -7.535 -3.336 -3.035 1.00 0.00 C ATOM 864 C PHE A 66 -7.705 -1.822 -2.962 1.00 0.00 C ATOM 865 O PHE A 66 -6.772 -1.094 -3.294 1.00 0.00 O ATOM 866 CB PHE A 66 -8.868 -3.994 -3.398 1.00 0.00 C ATOM 867 CG PHE A 66 -9.250 -5.121 -2.482 1.00 0.00 C ATOM 868 CD1 PHE A 66 -9.875 -4.866 -1.272 1.00 0.00 C ATOM 869 CD2 PHE A 66 -8.983 -6.435 -2.830 1.00 0.00 C ATOM 870 CE1 PHE A 66 -10.228 -5.901 -0.426 1.00 0.00 C ATOM 871 CE2 PHE A 66 -9.335 -7.474 -1.989 1.00 0.00 C ATOM 872 CZ PHE A 66 -9.957 -7.206 -0.785 1.00 0.00 C ATOM 0 H PHE A 66 -7.497 -3.485 -0.943 1.00 0.00 H new ATOM 0 HA PHE A 66 -6.802 -3.564 -3.809 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -9.654 -3.239 -3.379 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -8.812 -4.370 -4.420 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.089 -3.847 -0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -8.494 -6.650 -3.769 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -10.715 -5.689 0.514 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -9.124 -8.494 -2.273 1.00 0.00 H new ATOM 0 HZ PHE A 66 -10.231 -8.016 -0.126 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.368 7.243 7.370 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.002 -3.816 11.293 1.00 0.00 ZN