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+ -149:sc= -0.192 (180deg=-0.644) USER MOD Set 1.2: A 54 THR OG1 : rot -92:sc= 0.539 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -0.174 (180deg=-0.61) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.91 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 : no HD1:sc= -3.58! C(o=-3.6!,f=-2.6!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 31 THR OG1 : rot -165:sc= 0.124 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 156:sc= -3.99! (180deg=-5.92!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -40:sc= 0.593 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 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 53:sc= 0.00319 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 -26.769 24.147 -5.014 1.00 0.00 N ATOM 2 CA GLY A 1 -27.991 24.903 -4.807 1.00 0.00 C ATOM 3 C GLY A 1 -28.067 26.135 -5.685 1.00 0.00 C ATOM 4 O GLY A 1 -27.723 26.087 -6.867 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.766 23.315 -4.390 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.716 23.837 -6.005 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.948 24.747 -4.795 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.849 24.263 -5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.057 25.202 -3.761 1.00 0.00 H new ATOM 8 N SER A 2 -28.520 27.243 -5.109 1.00 0.00 N ATOM 9 CA SER A 2 -28.646 28.494 -5.850 1.00 0.00 C ATOM 10 C SER A 2 -29.579 28.326 -7.045 1.00 0.00 C ATOM 11 O SER A 2 -29.902 27.208 -7.442 1.00 0.00 O ATOM 12 CB SER A 2 -27.272 28.970 -6.323 1.00 0.00 C ATOM 13 OG SER A 2 -26.931 30.214 -5.734 1.00 0.00 O ATOM 0 H SER A 2 -28.806 27.301 -4.132 1.00 0.00 H new ATOM 0 HA SER A 2 -29.072 29.243 -5.182 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.518 28.225 -6.068 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.271 29.066 -7.409 1.00 0.00 H new ATOM 0 HG SER A 2 -26.048 30.495 -6.052 1.00 0.00 H new ATOM 18 N SER A 3 -30.009 29.448 -7.613 1.00 0.00 N ATOM 19 CA SER A 3 -30.909 29.427 -8.761 1.00 0.00 C ATOM 20 C SER A 3 -30.258 28.723 -9.948 1.00 0.00 C ATOM 21 O SER A 3 -29.386 29.280 -10.613 1.00 0.00 O ATOM 22 CB SER A 3 -31.303 30.853 -9.152 1.00 0.00 C ATOM 23 OG SER A 3 -31.649 30.927 -10.525 1.00 0.00 O ATOM 0 H SER A 3 -29.749 30.383 -7.298 1.00 0.00 H new ATOM 0 HA SER A 3 -31.805 28.874 -8.480 1.00 0.00 H new ATOM 0 HB2 SER A 3 -32.145 31.181 -8.543 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.476 31.532 -8.945 1.00 0.00 H new ATOM 0 HG SER A 3 -31.898 31.848 -10.750 1.00 0.00 H new ATOM 28 N GLY A 4 -30.690 27.493 -10.207 1.00 0.00 N ATOM 29 CA GLY A 4 -30.140 26.731 -11.313 1.00 0.00 C ATOM 30 C GLY A 4 -31.214 26.186 -12.233 1.00 0.00 C ATOM 31 O GLY A 4 -32.388 26.536 -12.103 1.00 0.00 O ATOM 0 H GLY A 4 -31.411 27.010 -9.671 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -29.463 27.365 -11.886 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -29.548 25.904 -10.921 1.00 0.00 H new ATOM 35 N SER A 5 -30.814 25.329 -13.167 1.00 0.00 N ATOM 36 CA SER A 5 -31.750 24.740 -14.116 1.00 0.00 C ATOM 37 C SER A 5 -32.530 23.598 -13.472 1.00 0.00 C ATOM 38 O SER A 5 -33.722 23.726 -13.192 1.00 0.00 O ATOM 39 CB SER A 5 -31.004 24.229 -15.351 1.00 0.00 C ATOM 40 OG SER A 5 -31.873 23.516 -16.213 1.00 0.00 O ATOM 0 H SER A 5 -29.847 25.027 -13.286 1.00 0.00 H new ATOM 0 HA SER A 5 -32.455 25.514 -14.420 1.00 0.00 H new ATOM 0 HB2 SER A 5 -30.564 25.070 -15.887 1.00 0.00 H new ATOM 0 HB3 SER A 5 -30.183 23.583 -15.042 1.00 0.00 H new ATOM 0 HG SER A 5 -31.373 23.202 -16.995 1.00 0.00 H new ATOM 45 N SER A 6 -31.849 22.481 -13.239 1.00 0.00 N ATOM 46 CA SER A 6 -32.478 21.315 -12.631 1.00 0.00 C ATOM 47 C SER A 6 -31.431 20.395 -12.009 1.00 0.00 C ATOM 48 O SER A 6 -30.286 20.350 -12.454 1.00 0.00 O ATOM 49 CB SER A 6 -33.293 20.546 -13.674 1.00 0.00 C ATOM 50 OG SER A 6 -32.448 19.810 -14.539 1.00 0.00 O ATOM 0 H SER A 6 -30.861 22.359 -13.462 1.00 0.00 H new ATOM 0 HA SER A 6 -33.146 21.663 -11.843 1.00 0.00 H new ATOM 0 HB2 SER A 6 -33.984 19.869 -13.173 1.00 0.00 H new ATOM 0 HB3 SER A 6 -33.896 21.243 -14.256 1.00 0.00 H new ATOM 0 HG SER A 6 -32.993 19.326 -15.195 1.00 0.00 H new ATOM 55 N GLY A 7 -31.836 19.662 -10.976 1.00 0.00 N ATOM 56 CA GLY A 7 -30.922 18.753 -10.309 1.00 0.00 C ATOM 57 C GLY A 7 -30.688 19.127 -8.859 1.00 0.00 C ATOM 58 O GLY A 7 -31.636 19.280 -8.089 1.00 0.00 O ATOM 0 H GLY A 7 -32.780 19.681 -10.590 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -31.320 17.740 -10.360 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -29.969 18.748 -10.838 1.00 0.00 H new ATOM 62 N PHE A 8 -29.421 19.273 -8.485 1.00 0.00 N ATOM 63 CA PHE A 8 -29.064 19.628 -7.116 1.00 0.00 C ATOM 64 C PHE A 8 -29.969 18.915 -6.116 1.00 0.00 C ATOM 65 O PHE A 8 -30.278 19.450 -5.051 1.00 0.00 O ATOM 66 CB PHE A 8 -29.160 21.143 -6.919 1.00 0.00 C ATOM 67 CG PHE A 8 -29.266 21.909 -8.206 1.00 0.00 C ATOM 68 CD1 PHE A 8 -28.196 21.964 -9.085 1.00 0.00 C ATOM 69 CD2 PHE A 8 -30.436 22.575 -8.537 1.00 0.00 C ATOM 70 CE1 PHE A 8 -28.291 22.669 -10.270 1.00 0.00 C ATOM 71 CE2 PHE A 8 -30.536 23.282 -9.721 1.00 0.00 C ATOM 72 CZ PHE A 8 -29.462 23.328 -10.588 1.00 0.00 C ATOM 0 H PHE A 8 -28.625 19.151 -9.110 1.00 0.00 H new ATOM 0 HA PHE A 8 -28.036 19.310 -6.940 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -30.029 21.367 -6.300 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -28.282 21.487 -6.372 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -27.278 21.450 -8.841 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -31.279 22.541 -7.862 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -27.450 22.704 -10.947 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -31.453 23.797 -9.967 1.00 0.00 H new ATOM 0 HZ PHE A 8 -29.538 23.879 -11.514 1.00 0.00 H new ATOM 81 N VAL A 9 -30.391 17.705 -6.466 1.00 0.00 N ATOM 82 CA VAL A 9 -31.260 16.917 -5.600 1.00 0.00 C ATOM 83 C VAL A 9 -30.966 15.428 -5.736 1.00 0.00 C ATOM 84 O VAL A 9 -30.357 14.989 -6.711 1.00 0.00 O ATOM 85 CB VAL A 9 -32.746 17.167 -5.918 1.00 0.00 C ATOM 86 CG1 VAL A 9 -33.127 16.512 -7.237 1.00 0.00 C ATOM 87 CG2 VAL A 9 -33.625 16.658 -4.786 1.00 0.00 C ATOM 0 H VAL A 9 -30.145 17.248 -7.344 1.00 0.00 H new ATOM 0 HA VAL A 9 -31.058 17.233 -4.577 1.00 0.00 H new ATOM 0 HB VAL A 9 -32.904 18.241 -6.015 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -34.180 16.699 -7.445 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -32.519 16.929 -8.040 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -32.955 15.438 -7.173 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -34.672 16.843 -5.027 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -33.466 15.588 -4.655 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -33.368 17.178 -3.863 1.00 0.00 H new ATOM 97 N LYS A 10 -31.405 14.651 -4.750 1.00 0.00 N ATOM 98 CA LYS A 10 -31.191 13.209 -4.758 1.00 0.00 C ATOM 99 C LYS A 10 -29.702 12.880 -4.786 1.00 0.00 C ATOM 100 O LYS A 10 -28.857 13.769 -4.691 1.00 0.00 O ATOM 101 CB LYS A 10 -31.888 12.577 -5.965 1.00 0.00 C ATOM 102 CG LYS A 10 -32.752 11.380 -5.610 1.00 0.00 C ATOM 103 CD LYS A 10 -33.977 11.794 -4.812 1.00 0.00 C ATOM 104 CE LYS A 10 -34.812 10.589 -4.405 1.00 0.00 C ATOM 105 NZ LYS A 10 -33.973 9.504 -3.824 1.00 0.00 N ATOM 0 H LYS A 10 -31.911 14.997 -3.935 1.00 0.00 H new ATOM 0 HA LYS A 10 -31.618 12.798 -3.843 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -32.508 13.330 -6.452 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -31.134 12.268 -6.689 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -33.065 10.873 -6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -32.165 10.665 -5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -33.665 12.339 -3.921 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -34.586 12.476 -5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -35.563 10.897 -3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -35.348 10.208 -5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -34.585 8.802 -3.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -33.428 9.044 -4.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -33.319 9.908 -3.123 1.00 0.00 H new ATOM 115 N THR A 11 -29.387 11.595 -4.920 1.00 0.00 N ATOM 116 CA THR A 11 -28.000 11.148 -4.961 1.00 0.00 C ATOM 117 C THR A 11 -27.311 11.372 -3.621 1.00 0.00 C ATOM 118 O THR A 11 -27.631 12.314 -2.896 1.00 0.00 O ATOM 119 CB THR A 11 -27.208 11.878 -6.062 1.00 0.00 C ATOM 120 OG1 THR A 11 -28.106 12.577 -6.931 1.00 0.00 O ATOM 121 CG2 THR A 11 -26.374 10.895 -6.871 1.00 0.00 C ATOM 0 H THR A 11 -30.074 10.846 -5.002 1.00 0.00 H new ATOM 0 HA THR A 11 -28.017 10.081 -5.183 1.00 0.00 H new ATOM 0 HB THR A 11 -26.538 12.592 -5.583 1.00 0.00 H new ATOM 0 HG1 THR A 11 -27.594 13.040 -7.627 1.00 0.00 H new ATOM 0 HG21 THR A 11 -25.824 11.434 -7.642 1.00 0.00 H new ATOM 0 HG22 THR A 11 -25.671 10.386 -6.212 1.00 0.00 H new ATOM 0 HG23 THR A 11 -27.030 10.161 -7.339 1.00 0.00 H new ATOM 129 N VAL A 12 -26.361 10.500 -3.297 1.00 0.00 N ATOM 130 CA VAL A 12 -25.623 10.605 -2.043 1.00 0.00 C ATOM 131 C VAL A 12 -24.118 10.607 -2.289 1.00 0.00 C ATOM 132 O VAL A 12 -23.588 9.722 -2.959 1.00 0.00 O ATOM 133 CB VAL A 12 -25.974 9.448 -1.088 1.00 0.00 C ATOM 134 CG1 VAL A 12 -25.246 8.177 -1.499 1.00 0.00 C ATOM 135 CG2 VAL A 12 -25.640 9.822 0.347 1.00 0.00 C ATOM 0 H VAL A 12 -26.084 9.714 -3.885 1.00 0.00 H new ATOM 0 HA VAL A 12 -25.914 11.549 -1.582 1.00 0.00 H new ATOM 0 HB VAL A 12 -27.046 9.261 -1.151 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -25.506 7.371 -0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -25.540 7.901 -2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -24.170 8.348 -1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -25.894 8.993 1.008 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -24.575 10.037 0.428 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -26.211 10.704 0.635 1.00 0.00 H new ATOM 145 N GLU A 13 -23.437 11.610 -1.742 1.00 0.00 N ATOM 146 CA GLU A 13 -21.993 11.728 -1.903 1.00 0.00 C ATOM 147 C GLU A 13 -21.274 11.445 -0.587 1.00 0.00 C ATOM 148 O GLU A 13 -21.504 12.121 0.416 1.00 0.00 O ATOM 149 CB GLU A 13 -21.626 13.124 -2.408 1.00 0.00 C ATOM 150 CG GLU A 13 -22.089 13.400 -3.828 1.00 0.00 C ATOM 151 CD GLU A 13 -21.082 12.948 -4.868 1.00 0.00 C ATOM 152 OE1 GLU A 13 -19.948 12.594 -4.480 1.00 0.00 O ATOM 153 OE2 GLU A 13 -21.426 12.946 -6.068 1.00 0.00 O ATOM 0 H GLU A 13 -23.862 12.351 -1.185 1.00 0.00 H new ATOM 0 HA GLU A 13 -21.674 10.989 -2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -22.062 13.868 -1.742 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -20.544 13.246 -2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -23.038 12.893 -4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -22.272 14.468 -3.945 1.00 0.00 H new ATOM 158 N ASP A 14 -20.403 10.442 -0.599 1.00 0.00 N ATOM 159 CA ASP A 14 -19.649 10.069 0.593 1.00 0.00 C ATOM 160 C ASP A 14 -18.160 9.961 0.282 1.00 0.00 C ATOM 161 O ASP A 14 -17.698 10.416 -0.765 1.00 0.00 O ATOM 162 CB ASP A 14 -20.164 8.743 1.154 1.00 0.00 C ATOM 163 CG ASP A 14 -20.766 8.893 2.537 1.00 0.00 C ATOM 164 OD1 ASP A 14 -20.289 9.759 3.300 1.00 0.00 O ATOM 165 OD2 ASP A 14 -21.713 8.145 2.856 1.00 0.00 O ATOM 0 H ASP A 14 -20.201 9.872 -1.421 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.789 10.849 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -20.914 8.333 0.477 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -19.344 8.026 1.194 1.00 0.00 H new ATOM 169 N LYS A 15 -17.412 9.355 1.198 1.00 0.00 N ATOM 170 CA LYS A 15 -15.974 9.186 1.023 1.00 0.00 C ATOM 171 C LYS A 15 -15.385 8.346 2.152 1.00 0.00 C ATOM 172 O LYS A 15 -16.052 8.072 3.149 1.00 0.00 O ATOM 173 CB LYS A 15 -15.282 10.549 0.973 1.00 0.00 C ATOM 174 CG LYS A 15 -15.780 11.524 2.025 1.00 0.00 C ATOM 175 CD LYS A 15 -15.534 12.966 1.612 1.00 0.00 C ATOM 176 CE LYS A 15 -15.733 13.922 2.778 1.00 0.00 C ATOM 177 NZ LYS A 15 -17.094 14.527 2.772 1.00 0.00 N ATOM 0 H LYS A 15 -17.778 8.972 2.070 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.806 8.666 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.209 10.407 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.430 10.986 -0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.846 11.369 2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.279 11.326 2.972 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.519 13.067 1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.211 13.234 0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.577 13.389 3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.984 14.712 2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -17.191 15.172 3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.234 15.057 1.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.809 13.775 2.842 1.00 0.00 H new ATOM 187 N TYR A 16 -14.130 7.940 1.988 1.00 0.00 N ATOM 188 CA TYR A 16 -13.451 7.131 2.992 1.00 0.00 C ATOM 189 C TYR A 16 -12.419 7.959 3.752 1.00 0.00 C ATOM 190 O TYR A 16 -12.079 9.071 3.349 1.00 0.00 O ATOM 191 CB TYR A 16 -12.772 5.928 2.334 1.00 0.00 C ATOM 192 CG TYR A 16 -13.670 5.173 1.379 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.763 5.543 0.044 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.424 4.091 1.814 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.583 4.857 -0.831 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.245 3.397 0.946 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.322 3.785 -0.376 1.00 0.00 C ATOM 198 OH TYR A 16 -16.138 3.098 -1.245 1.00 0.00 O ATOM 0 H TYR A 16 -13.563 8.158 1.169 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.198 6.775 3.701 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.888 6.270 1.795 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.427 5.246 3.111 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.185 6.381 -0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.368 3.787 2.849 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.645 5.159 -1.866 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.823 2.556 1.300 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.587 2.371 -0.766 1.00 0.00 H new ATOM 207 N LYS A 17 -11.923 7.407 4.854 1.00 0.00 N ATOM 208 CA LYS A 17 -10.928 8.091 5.672 1.00 0.00 C ATOM 209 C LYS A 17 -10.019 7.087 6.375 1.00 0.00 C ATOM 210 O LYS A 17 -10.475 6.041 6.838 1.00 0.00 O ATOM 211 CB LYS A 17 -11.616 8.985 6.706 1.00 0.00 C ATOM 212 CG LYS A 17 -10.751 9.290 7.917 1.00 0.00 C ATOM 213 CD LYS A 17 -11.237 8.548 9.150 1.00 0.00 C ATOM 214 CE LYS A 17 -12.159 9.413 9.995 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.426 8.709 10.333 1.00 0.00 N ATOM 0 H LYS A 17 -12.194 6.487 5.202 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.316 8.710 5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.903 9.922 6.230 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.535 8.501 7.038 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.718 9.011 7.707 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.759 10.363 8.110 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.763 7.642 8.847 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.381 8.235 9.748 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.647 9.700 10.914 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.387 10.333 9.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.026 9.332 10.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.928 8.458 9.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.210 7.844 10.869 1.00 0.00 H new ATOM 225 N CYS A 18 -8.734 7.414 6.453 1.00 0.00 N ATOM 226 CA CYS A 18 -7.761 6.543 7.102 1.00 0.00 C ATOM 227 C CYS A 18 -8.069 6.396 8.589 1.00 0.00 C ATOM 228 O CYS A 18 -8.436 7.364 9.255 1.00 0.00 O ATOM 229 CB CYS A 18 -6.346 7.094 6.914 1.00 0.00 C ATOM 230 SG CYS A 18 -5.070 6.205 7.863 1.00 0.00 S ATOM 0 H CYS A 18 -8.342 8.276 6.075 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.825 5.559 6.637 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.090 7.054 5.855 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.335 8.144 7.206 1.00 0.00 H new ATOM 234 N GLU A 19 -7.914 5.180 9.103 1.00 0.00 N ATOM 235 CA GLU A 19 -8.176 4.907 10.511 1.00 0.00 C ATOM 236 C GLU A 19 -6.956 5.239 11.366 1.00 0.00 C ATOM 237 O GLU A 19 -6.774 4.686 12.450 1.00 0.00 O ATOM 238 CB GLU A 19 -8.565 3.440 10.706 1.00 0.00 C ATOM 239 CG GLU A 19 -10.066 3.201 10.701 1.00 0.00 C ATOM 240 CD GLU A 19 -10.810 4.148 11.622 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.450 4.222 12.816 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.754 4.816 11.150 1.00 0.00 O ATOM 0 H GLU A 19 -7.608 4.369 8.566 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.004 5.540 10.829 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.108 2.844 9.916 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.153 3.086 11.651 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.445 3.315 9.685 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.268 2.173 11.003 1.00 0.00 H new ATOM 247 N LYS A 20 -6.122 6.147 10.868 1.00 0.00 N ATOM 248 CA LYS A 20 -4.920 6.555 11.584 1.00 0.00 C ATOM 249 C LYS A 20 -4.801 8.075 11.625 1.00 0.00 C ATOM 250 O LYS A 20 -4.826 8.681 12.697 1.00 0.00 O ATOM 251 CB LYS A 20 -3.679 5.953 10.921 1.00 0.00 C ATOM 252 CG LYS A 20 -2.834 5.113 11.862 1.00 0.00 C ATOM 253 CD LYS A 20 -1.956 4.134 11.101 1.00 0.00 C ATOM 254 CE LYS A 20 -1.306 3.124 12.035 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.324 3.586 13.450 1.00 0.00 N ATOM 0 H LYS A 20 -6.257 6.614 9.971 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.993 6.187 12.607 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.991 5.336 10.078 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.066 6.759 10.517 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.209 5.766 12.471 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.484 4.565 12.545 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.555 3.609 10.357 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.183 4.681 10.561 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.827 2.170 11.958 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.276 2.951 11.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.490 3.213 13.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.307 4.626 13.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.188 3.243 13.916 1.00 0.00 H new ATOM 265 N CYS A 21 -4.673 8.686 10.452 1.00 0.00 N ATOM 266 CA CYS A 21 -4.551 10.135 10.353 1.00 0.00 C ATOM 267 C CYS A 21 -5.882 10.768 9.959 1.00 0.00 C ATOM 268 O CYS A 21 -5.973 11.980 9.764 1.00 0.00 O ATOM 269 CB CYS A 21 -3.474 10.509 9.333 1.00 0.00 C ATOM 270 SG CYS A 21 -3.648 9.669 7.726 1.00 0.00 S ATOM 0 H CYS A 21 -4.651 8.199 9.556 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.263 10.517 11.332 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.500 11.587 9.172 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.495 10.272 9.751 1.00 0.00 H new ATOM 274 N HIS A 22 -6.914 9.937 9.843 1.00 0.00 N ATOM 275 CA HIS A 22 -8.242 10.414 9.473 1.00 0.00 C ATOM 276 C HIS A 22 -8.215 11.089 8.105 1.00 0.00 C ATOM 277 O HIS A 22 -9.054 11.939 7.804 1.00 0.00 O ATOM 278 CB HIS A 22 -8.767 11.391 10.526 1.00 0.00 C ATOM 279 CG HIS A 22 -7.910 11.469 11.752 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.457 12.659 12.279 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.426 10.494 12.557 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.729 12.413 13.353 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.695 11.107 13.544 1.00 0.00 N ATOM 0 H HIS A 22 -6.856 8.931 10.000 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.909 9.554 9.421 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.843 12.384 10.082 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.775 11.093 10.816 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.585 9.432 12.444 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.244 13.154 13.970 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.205 10.631 14.302 1.00 0.00 H new ATOM 290 N LEU A 23 -7.246 10.706 7.281 1.00 0.00 N ATOM 291 CA LEU A 23 -7.108 11.274 5.945 1.00 0.00 C ATOM 292 C LEU A 23 -8.245 10.814 5.038 1.00 0.00 C ATOM 293 O LEU A 23 -8.356 9.631 4.714 1.00 0.00 O ATOM 294 CB LEU A 23 -5.763 10.876 5.335 1.00 0.00 C ATOM 295 CG LEU A 23 -4.630 11.892 5.489 1.00 0.00 C ATOM 296 CD1 LEU A 23 -4.526 12.767 4.250 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.844 12.746 6.731 1.00 0.00 C ATOM 0 H LEU A 23 -6.544 10.004 7.515 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.153 12.360 6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.445 9.936 5.787 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.911 10.685 4.272 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.693 11.348 5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.715 13.484 4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.325 12.143 3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.464 13.303 4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.028 13.463 6.824 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.790 13.281 6.646 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.867 12.106 7.613 1.00 0.00 H new ATOM 308 N VAL A 24 -9.089 11.757 4.630 1.00 0.00 N ATOM 309 CA VAL A 24 -10.216 11.450 3.757 1.00 0.00 C ATOM 310 C VAL A 24 -9.741 11.072 2.358 1.00 0.00 C ATOM 311 O VAL A 24 -9.172 11.896 1.641 1.00 0.00 O ATOM 312 CB VAL A 24 -11.187 12.640 3.654 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.261 12.365 2.612 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.812 12.937 5.009 1.00 0.00 C ATOM 0 H VAL A 24 -9.013 12.740 4.890 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.738 10.603 4.201 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.624 13.519 3.338 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.938 13.217 2.553 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.793 12.206 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.823 11.474 2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.496 13.781 4.917 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.361 12.062 5.356 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.028 13.181 5.726 1.00 0.00 H new ATOM 324 N LEU A 25 -9.979 9.823 1.977 1.00 0.00 N ATOM 325 CA LEU A 25 -9.577 9.335 0.662 1.00 0.00 C ATOM 326 C LEU A 25 -10.781 8.818 -0.119 1.00 0.00 C ATOM 327 O LEU A 25 -11.857 8.610 0.443 1.00 0.00 O ATOM 328 CB LEU A 25 -8.533 8.226 0.804 1.00 0.00 C ATOM 329 CG LEU A 25 -8.121 7.872 2.234 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.737 6.404 2.331 1.00 0.00 C ATOM 331 CD2 LEU A 25 -6.973 8.758 2.693 1.00 0.00 C ATOM 0 H LEU A 25 -10.448 9.129 2.559 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.140 10.168 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.920 7.326 0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.640 8.522 0.253 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.973 8.047 2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.447 6.171 3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.588 5.786 2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.901 6.202 1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.693 8.492 3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.117 8.616 2.033 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.285 9.802 2.663 1.00 0.00 H new ATOM 342 N CYS A 26 -10.592 8.610 -1.418 1.00 0.00 N ATOM 343 CA CYS A 26 -11.661 8.115 -2.278 1.00 0.00 C ATOM 344 C CYS A 26 -11.518 6.614 -2.514 1.00 0.00 C ATOM 345 O CYS A 26 -12.507 5.882 -2.531 1.00 0.00 O ATOM 346 CB CYS A 26 -11.653 8.856 -3.616 1.00 0.00 C ATOM 347 SG CYS A 26 -12.927 8.290 -4.787 1.00 0.00 S ATOM 0 H CYS A 26 -9.708 8.777 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.611 8.297 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.793 9.921 -3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.673 8.739 -4.078 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.841 8.977 -5.887 1.00 0.00 H new ATOM 351 N SER A 27 -10.280 6.164 -2.694 1.00 0.00 N ATOM 352 CA SER A 27 -10.008 4.751 -2.933 1.00 0.00 C ATOM 353 C SER A 27 -8.972 4.224 -1.945 1.00 0.00 C ATOM 354 O SER A 27 -7.799 4.049 -2.272 1.00 0.00 O ATOM 355 CB SER A 27 -9.518 4.540 -4.366 1.00 0.00 C ATOM 356 OG SER A 27 -9.170 3.185 -4.591 1.00 0.00 O ATOM 0 H SER A 27 -9.450 6.757 -2.679 1.00 0.00 H new ATOM 0 HA SER A 27 -10.936 4.197 -2.790 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.296 4.840 -5.068 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.654 5.177 -4.556 1.00 0.00 H new ATOM 0 HG SER A 27 -8.861 3.076 -5.515 1.00 0.00 H new ATOM 361 N PRO A 28 -9.416 3.964 -0.706 1.00 0.00 N ATOM 362 CA PRO A 28 -8.544 3.452 0.356 1.00 0.00 C ATOM 363 C PRO A 28 -8.108 2.012 0.104 1.00 0.00 C ATOM 364 O PRO A 28 -8.226 1.503 -1.010 1.00 0.00 O ATOM 365 CB PRO A 28 -9.423 3.534 1.607 1.00 0.00 C ATOM 366 CG PRO A 28 -10.820 3.466 1.092 1.00 0.00 C ATOM 367 CD PRO A 28 -10.802 4.150 -0.247 1.00 0.00 C ATOM 0 HA PRO A 28 -7.617 4.020 0.432 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.213 2.713 2.293 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.247 4.460 2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.151 2.432 0.997 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.512 3.961 1.774 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.517 3.702 -0.937 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.059 5.206 -0.162 1.00 0.00 H new ATOM 372 N LYS A 29 -7.604 1.361 1.147 1.00 0.00 N ATOM 373 CA LYS A 29 -7.152 -0.021 1.040 1.00 0.00 C ATOM 374 C LYS A 29 -7.878 -0.910 2.045 1.00 0.00 C ATOM 375 O LYS A 29 -7.256 -1.508 2.921 1.00 0.00 O ATOM 376 CB LYS A 29 -5.641 -0.103 1.269 1.00 0.00 C ATOM 377 CG LYS A 29 -4.888 1.133 0.810 1.00 0.00 C ATOM 378 CD LYS A 29 -5.154 1.436 -0.655 1.00 0.00 C ATOM 379 CE LYS A 29 -3.873 1.789 -1.394 1.00 0.00 C ATOM 380 NZ LYS A 29 -3.878 1.273 -2.790 1.00 0.00 N ATOM 0 H LYS A 29 -7.498 1.768 2.076 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.381 -0.376 0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.451 -0.260 2.331 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.249 -0.973 0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.184 1.987 1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.819 0.987 0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.621 0.572 -1.127 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.860 2.263 -0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.748 2.872 -1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.019 1.376 -0.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.988 1.534 -3.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.972 0.237 -2.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.678 1.686 -3.310 1.00 0.00 H new ATOM 390 N GLN A 30 -9.198 -0.992 1.910 1.00 0.00 N ATOM 391 CA GLN A 30 -10.008 -1.809 2.806 1.00 0.00 C ATOM 392 C GLN A 30 -9.300 -3.118 3.138 1.00 0.00 C ATOM 393 O GLN A 30 -9.185 -4.006 2.292 1.00 0.00 O ATOM 394 CB GLN A 30 -11.371 -2.098 2.174 1.00 0.00 C ATOM 395 CG GLN A 30 -12.532 -1.965 3.146 1.00 0.00 C ATOM 396 CD GLN A 30 -13.880 -2.090 2.464 1.00 0.00 C ATOM 397 OE1 GLN A 30 -14.160 -1.399 1.484 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.725 -2.976 2.981 1.00 0.00 N ATOM 0 H GLN A 30 -9.729 -0.503 1.189 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.155 -1.252 3.731 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.527 -1.415 1.339 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.365 -3.108 1.764 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.446 -2.732 3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.471 -1.000 3.649 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.451 -3.528 3.794 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.647 -3.104 2.565 1.00 0.00 H new ATOM 405 N THR A 31 -8.826 -3.232 4.374 1.00 0.00 N ATOM 406 CA THR A 31 -8.127 -4.432 4.817 1.00 0.00 C ATOM 407 C THR A 31 -9.041 -5.651 4.763 1.00 0.00 C ATOM 408 O THR A 31 -9.982 -5.697 3.972 1.00 0.00 O ATOM 409 CB THR A 31 -7.590 -4.271 6.252 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.657 -4.422 7.195 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.934 -2.911 6.435 1.00 0.00 C ATOM 0 H THR A 31 -8.913 -2.508 5.087 1.00 0.00 H new ATOM 0 HA THR A 31 -7.288 -4.579 4.137 1.00 0.00 H new ATOM 0 HB THR A 31 -6.841 -5.044 6.424 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.371 -4.084 8.069 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.563 -2.821 7.456 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.103 -2.811 5.736 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.665 -2.126 6.244 1.00 0.00 H new ATOM 419 N GLU A 32 -8.755 -6.637 5.608 1.00 0.00 N ATOM 420 CA GLU A 32 -9.552 -7.857 5.654 1.00 0.00 C ATOM 421 C GLU A 32 -10.512 -7.835 6.841 1.00 0.00 C ATOM 422 O GLU A 32 -11.094 -8.858 7.202 1.00 0.00 O ATOM 423 CB GLU A 32 -8.642 -9.084 5.743 1.00 0.00 C ATOM 424 CG GLU A 32 -9.297 -10.364 5.253 1.00 0.00 C ATOM 425 CD GLU A 32 -9.847 -11.209 6.387 1.00 0.00 C ATOM 426 OE1 GLU A 32 -9.106 -11.442 7.365 1.00 0.00 O ATOM 427 OE2 GLU A 32 -11.017 -11.636 6.297 1.00 0.00 O ATOM 0 H GLU A 32 -7.978 -6.615 6.269 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.137 -7.913 4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.740 -8.900 5.159 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.329 -9.219 6.778 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.105 -10.114 4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.569 -10.948 4.690 1.00 0.00 H new ATOM 432 N CYS A 33 -10.673 -6.662 7.442 1.00 0.00 N ATOM 433 CA CYS A 33 -11.560 -6.504 8.589 1.00 0.00 C ATOM 434 C CYS A 33 -12.682 -5.519 8.277 1.00 0.00 C ATOM 435 O CYS A 33 -13.781 -5.621 8.819 1.00 0.00 O ATOM 436 CB CYS A 33 -10.771 -6.027 9.810 1.00 0.00 C ATOM 437 SG CYS A 33 -10.295 -4.270 9.746 1.00 0.00 S ATOM 0 H CYS A 33 -10.200 -5.805 7.154 1.00 0.00 H new ATOM 0 HA CYS A 33 -12.004 -7.475 8.810 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.369 -6.198 10.705 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.870 -6.633 9.907 1.00 0.00 H new ATOM 441 N GLY A 34 -12.395 -4.563 7.397 1.00 0.00 N ATOM 442 CA GLY A 34 -13.388 -3.572 7.028 1.00 0.00 C ATOM 443 C GLY A 34 -12.836 -2.162 7.043 1.00 0.00 C ATOM 444 O GLY A 34 -13.033 -1.398 6.098 1.00 0.00 O ATOM 0 H GLY A 34 -11.492 -4.458 6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.770 -3.798 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.232 -3.635 7.715 1.00 0.00 H new ATOM 448 N HIS A 35 -12.140 -1.813 8.121 1.00 0.00 N ATOM 449 CA HIS A 35 -11.557 -0.483 8.257 1.00 0.00 C ATOM 450 C HIS A 35 -10.781 -0.099 7.000 1.00 0.00 C ATOM 451 O HIS A 35 -10.656 -0.894 6.068 1.00 0.00 O ATOM 452 CB HIS A 35 -10.634 -0.428 9.475 1.00 0.00 C ATOM 453 CG HIS A 35 -11.361 -0.530 10.781 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.451 -1.701 11.503 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.031 0.404 11.495 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.148 -1.484 12.604 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.511 -0.214 12.623 1.00 0.00 N ATOM 0 H HIS A 35 -11.966 -2.433 8.912 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.370 0.230 8.394 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.908 -1.239 9.408 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.072 0.506 9.453 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.163 1.442 11.227 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.381 -2.219 13.360 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.059 0.235 13.357 1.00 0.00 H new ATOM 464 N ARG A 36 -10.263 1.125 6.981 1.00 0.00 N ATOM 465 CA ARG A 36 -9.502 1.615 5.838 1.00 0.00 C ATOM 466 C ARG A 36 -8.364 2.525 6.291 1.00 0.00 C ATOM 467 O ARG A 36 -8.459 3.187 7.325 1.00 0.00 O ATOM 468 CB ARG A 36 -10.419 2.369 4.873 1.00 0.00 C ATOM 469 CG ARG A 36 -11.376 1.466 4.111 1.00 0.00 C ATOM 470 CD ARG A 36 -12.707 2.155 3.857 1.00 0.00 C ATOM 471 NE ARG A 36 -13.839 1.258 4.074 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.338 0.981 5.273 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.810 1.530 6.358 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.369 0.153 5.389 1.00 0.00 N ATOM 0 H ARG A 36 -10.357 1.795 7.744 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.073 0.755 5.324 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.996 3.105 5.433 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.807 2.920 4.159 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.927 1.177 3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.542 0.549 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.799 3.020 4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.732 2.529 2.833 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.270 0.820 3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.018 2.167 6.273 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.196 1.315 7.278 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.779 -0.271 4.557 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.752 -0.059 6.310 1.00 0.00 H new ATOM 485 N PHE A 37 -7.288 2.551 5.512 1.00 0.00 N ATOM 486 CA PHE A 37 -6.131 3.379 5.834 1.00 0.00 C ATOM 487 C PHE A 37 -5.602 4.082 4.588 1.00 0.00 C ATOM 488 O PHE A 37 -6.038 3.804 3.470 1.00 0.00 O ATOM 489 CB PHE A 37 -5.026 2.526 6.461 1.00 0.00 C ATOM 490 CG PHE A 37 -5.285 2.170 7.896 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.126 1.118 8.222 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.687 2.886 8.920 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.367 0.788 9.542 1.00 0.00 C ATOM 494 CE2 PHE A 37 -4.924 2.560 10.243 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.764 1.509 10.554 1.00 0.00 C ATOM 0 H PHE A 37 -7.193 2.009 4.653 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.446 4.137 6.551 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.913 1.609 5.882 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.080 3.064 6.393 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.599 0.549 7.435 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.028 3.708 8.683 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.026 -0.033 9.782 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.453 3.127 11.032 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.949 1.251 11.586 1.00 0.00 H new ATOM 504 N CYS A 38 -4.658 4.997 4.788 1.00 0.00 N ATOM 505 CA CYS A 38 -4.069 5.742 3.683 1.00 0.00 C ATOM 506 C CYS A 38 -2.786 5.073 3.198 1.00 0.00 C ATOM 507 O CYS A 38 -2.236 4.203 3.873 1.00 0.00 O ATOM 508 CB CYS A 38 -3.776 7.182 4.110 1.00 0.00 C ATOM 509 SG CYS A 38 -2.383 7.344 5.272 1.00 0.00 S ATOM 0 H CYS A 38 -4.285 5.240 5.706 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.786 5.752 2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.565 7.777 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.670 7.602 4.571 1.00 0.00 H new ATOM 513 N GLU A 39 -2.316 5.486 2.025 1.00 0.00 N ATOM 514 CA GLU A 39 -1.098 4.925 1.451 1.00 0.00 C ATOM 515 C GLU A 39 -0.007 4.795 2.509 1.00 0.00 C ATOM 516 O GLU A 39 0.476 3.698 2.788 1.00 0.00 O ATOM 517 CB GLU A 39 -0.603 5.799 0.297 1.00 0.00 C ATOM 518 CG GLU A 39 -1.236 5.456 -1.042 1.00 0.00 C ATOM 519 CD GLU A 39 -0.640 6.249 -2.189 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.568 6.561 -2.129 1.00 0.00 O ATOM 521 OE2 GLU A 39 -1.381 6.557 -3.145 1.00 0.00 O ATOM 0 H GLU A 39 -2.759 6.206 1.454 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.331 3.930 1.071 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.809 6.844 0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.479 5.698 0.214 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.110 4.391 -1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.308 5.646 -0.992 1.00 0.00 H new ATOM 526 N SER A 40 0.378 5.924 3.096 1.00 0.00 N ATOM 527 CA SER A 40 1.414 5.939 4.121 1.00 0.00 C ATOM 528 C SER A 40 1.118 4.912 5.209 1.00 0.00 C ATOM 529 O SER A 40 1.611 3.784 5.167 1.00 0.00 O ATOM 530 CB SER A 40 1.531 7.334 4.738 1.00 0.00 C ATOM 531 OG SER A 40 2.661 8.022 4.232 1.00 0.00 O ATOM 0 H SER A 40 -0.013 6.841 2.879 1.00 0.00 H new ATOM 0 HA SER A 40 2.361 5.678 3.648 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.628 7.906 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.608 7.250 5.822 1.00 0.00 H new ATOM 0 HG SER A 40 2.712 8.911 4.640 1.00 0.00 H new ATOM 536 N CYS A 41 0.305 5.310 6.184 1.00 0.00 N ATOM 537 CA CYS A 41 -0.059 4.426 7.285 1.00 0.00 C ATOM 538 C CYS A 41 -0.164 2.980 6.809 1.00 0.00 C ATOM 539 O CYS A 41 0.348 2.065 7.455 1.00 0.00 O ATOM 540 CB CYS A 41 -1.385 4.869 7.903 1.00 0.00 C ATOM 541 SG CYS A 41 -1.360 6.556 8.589 1.00 0.00 S ATOM 0 H CYS A 41 -0.114 6.239 6.233 1.00 0.00 H new ATOM 0 HA CYS A 41 0.724 4.485 8.041 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.165 4.809 7.144 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.656 4.170 8.695 1.00 0.00 H new ATOM 545 N MET A 42 -0.831 2.782 5.676 1.00 0.00 N ATOM 546 CA MET A 42 -1.002 1.448 5.114 1.00 0.00 C ATOM 547 C MET A 42 0.347 0.762 4.919 1.00 0.00 C ATOM 548 O MET A 42 0.590 -0.316 5.461 1.00 0.00 O ATOM 549 CB MET A 42 -1.745 1.525 3.779 1.00 0.00 C ATOM 550 CG MET A 42 -1.768 0.209 3.018 1.00 0.00 C ATOM 551 SD MET A 42 -2.542 -1.122 3.956 1.00 0.00 S ATOM 552 CE MET A 42 -3.868 -0.235 4.772 1.00 0.00 C ATOM 0 H MET A 42 -1.261 3.528 5.130 1.00 0.00 H new ATOM 0 HA MET A 42 -1.591 0.859 5.817 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.770 1.847 3.961 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.277 2.287 3.156 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.304 0.346 2.079 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.747 -0.077 2.763 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.666 -0.931 5.030 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.488 0.233 5.680 1.00 0.00 H new ATOM 0 HE3 MET A 42 -4.258 0.533 4.103 1.00 0.00 H new ATOM 560 N ALA A 43 1.220 1.395 4.142 1.00 0.00 N ATOM 561 CA ALA A 43 2.544 0.847 3.878 1.00 0.00 C ATOM 562 C ALA A 43 3.303 0.595 5.176 1.00 0.00 C ATOM 563 O ALA A 43 4.109 -0.331 5.266 1.00 0.00 O ATOM 564 CB ALA A 43 3.333 1.784 2.976 1.00 0.00 C ATOM 0 H ALA A 43 1.034 2.288 3.685 1.00 0.00 H new ATOM 0 HA ALA A 43 2.419 -0.109 3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.320 1.362 2.787 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.805 1.909 2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.440 2.753 3.463 1.00 0.00 H new ATOM 570 N ALA A 44 3.042 1.427 6.179 1.00 0.00 N ATOM 571 CA ALA A 44 3.701 1.293 7.474 1.00 0.00 C ATOM 572 C ALA A 44 3.324 -0.022 8.148 1.00 0.00 C ATOM 573 O ALA A 44 4.185 -0.860 8.421 1.00 0.00 O ATOM 574 CB ALA A 44 3.344 2.469 8.371 1.00 0.00 C ATOM 0 H ALA A 44 2.380 2.200 6.121 1.00 0.00 H new ATOM 0 HA ALA A 44 4.778 1.290 7.308 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.842 2.357 9.334 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.669 3.397 7.901 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.265 2.497 8.522 1.00 0.00 H new ATOM 580 N LEU A 45 2.034 -0.197 8.414 1.00 0.00 N ATOM 581 CA LEU A 45 1.544 -1.410 9.057 1.00 0.00 C ATOM 582 C LEU A 45 2.028 -2.653 8.316 1.00 0.00 C ATOM 583 O LEU A 45 2.639 -3.544 8.908 1.00 0.00 O ATOM 584 CB LEU A 45 0.015 -1.400 9.113 1.00 0.00 C ATOM 585 CG LEU A 45 -0.623 -0.180 9.779 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.135 -0.215 9.621 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.240 -0.114 11.251 1.00 0.00 C ATOM 0 H LEU A 45 1.309 0.486 8.194 1.00 0.00 H new ATOM 0 HA LEU A 45 1.939 -1.437 10.073 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.367 -1.475 8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.315 -2.293 9.643 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.247 0.717 9.286 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.571 0.661 10.101 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.390 -0.213 8.561 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.529 -1.118 10.087 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.703 0.760 11.709 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.586 -1.015 11.758 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.844 -0.040 11.342 1.00 0.00 H new ATOM 598 N LEU A 46 1.751 -2.707 7.018 1.00 0.00 N ATOM 599 CA LEU A 46 2.159 -3.839 6.194 1.00 0.00 C ATOM 600 C LEU A 46 3.633 -4.170 6.415 1.00 0.00 C ATOM 601 O LEU A 46 4.023 -5.337 6.419 1.00 0.00 O ATOM 602 CB LEU A 46 1.910 -3.536 4.715 1.00 0.00 C ATOM 603 CG LEU A 46 0.462 -3.229 4.329 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.374 -2.841 2.861 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.433 -4.423 4.622 1.00 0.00 C ATOM 0 H LEU A 46 1.245 -1.979 6.513 1.00 0.00 H new ATOM 0 HA LEU A 46 1.563 -4.703 6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.530 -2.686 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.249 -4.389 4.127 1.00 0.00 H new ATOM 0 HG LEU A 46 0.116 -2.387 4.928 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.663 -2.626 2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.984 -1.956 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.738 -3.663 2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.459 -4.186 4.341 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.090 -5.284 4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.393 -4.656 5.686 1.00 0.00 H new ATOM 616 N SER A 47 4.444 -3.134 6.601 1.00 0.00 N ATOM 617 CA SER A 47 5.874 -3.314 6.822 1.00 0.00 C ATOM 618 C SER A 47 6.174 -3.523 8.302 1.00 0.00 C ATOM 619 O SER A 47 7.262 -3.199 8.780 1.00 0.00 O ATOM 620 CB SER A 47 6.650 -2.103 6.299 1.00 0.00 C ATOM 621 OG SER A 47 7.596 -2.488 5.317 1.00 0.00 O ATOM 0 H SER A 47 4.136 -2.162 6.603 1.00 0.00 H new ATOM 0 HA SER A 47 6.190 -4.203 6.276 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.956 -1.378 5.875 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.160 -1.609 7.126 1.00 0.00 H new ATOM 0 HG SER A 47 8.077 -1.696 4.998 1.00 0.00 H new ATOM 626 N SER A 48 5.201 -4.067 9.026 1.00 0.00 N ATOM 627 CA SER A 48 5.357 -4.316 10.454 1.00 0.00 C ATOM 628 C SER A 48 5.485 -5.810 10.734 1.00 0.00 C ATOM 629 O SER A 48 5.380 -6.250 11.879 1.00 0.00 O ATOM 630 CB SER A 48 4.167 -3.741 11.227 1.00 0.00 C ATOM 631 OG SER A 48 4.395 -3.791 12.624 1.00 0.00 O ATOM 0 H SER A 48 4.296 -4.344 8.647 1.00 0.00 H new ATOM 0 HA SER A 48 6.270 -3.822 10.786 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.994 -2.709 10.920 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.265 -4.302 10.982 1.00 0.00 H new ATOM 0 HG SER A 48 4.838 -4.634 12.853 1.00 0.00 H new ATOM 636 N SER A 49 5.713 -6.586 9.679 1.00 0.00 N ATOM 637 CA SER A 49 5.853 -8.031 9.810 1.00 0.00 C ATOM 638 C SER A 49 4.494 -8.691 10.026 1.00 0.00 C ATOM 639 O SER A 49 4.084 -9.561 9.258 1.00 0.00 O ATOM 640 CB SER A 49 6.788 -8.373 10.970 1.00 0.00 C ATOM 641 OG SER A 49 7.637 -9.458 10.638 1.00 0.00 O ATOM 0 H SER A 49 5.805 -6.238 8.725 1.00 0.00 H new ATOM 0 HA SER A 49 6.281 -8.414 8.884 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.390 -7.501 11.225 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.200 -8.624 11.853 1.00 0.00 H new ATOM 0 HG SER A 49 8.226 -9.656 11.396 1.00 0.00 H new ATOM 646 N SER A 50 3.800 -8.269 11.079 1.00 0.00 N ATOM 647 CA SER A 50 2.489 -8.821 11.401 1.00 0.00 C ATOM 648 C SER A 50 1.444 -7.714 11.501 1.00 0.00 C ATOM 649 O SER A 50 0.986 -7.353 12.586 1.00 0.00 O ATOM 650 CB SER A 50 2.549 -9.602 12.715 1.00 0.00 C ATOM 651 OG SER A 50 1.436 -10.469 12.844 1.00 0.00 O ATOM 0 H SER A 50 4.124 -7.547 11.723 1.00 0.00 H new ATOM 0 HA SER A 50 2.200 -9.499 10.598 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.472 -10.181 12.756 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.572 -8.907 13.554 1.00 0.00 H new ATOM 0 HG SER A 50 1.499 -10.958 13.691 1.00 0.00 H new ATOM 656 N PRO A 51 1.056 -7.159 10.343 1.00 0.00 N ATOM 657 CA PRO A 51 0.061 -6.086 10.272 1.00 0.00 C ATOM 658 C PRO A 51 -1.342 -6.572 10.621 1.00 0.00 C ATOM 659 O PRO A 51 -1.787 -7.614 10.140 1.00 0.00 O ATOM 660 CB PRO A 51 0.123 -5.640 8.809 1.00 0.00 C ATOM 661 CG PRO A 51 0.624 -6.832 8.070 1.00 0.00 C ATOM 662 CD PRO A 51 1.561 -7.539 9.011 1.00 0.00 C ATOM 0 HA PRO A 51 0.271 -5.288 10.984 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.858 -5.333 8.447 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.790 -4.787 8.683 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.199 -7.483 7.776 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.139 -6.536 7.156 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.538 -8.619 8.865 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.593 -7.220 8.866 1.00 0.00 H new ATOM 667 N LYS A 52 -2.034 -5.810 11.461 1.00 0.00 N ATOM 668 CA LYS A 52 -3.388 -6.161 11.874 1.00 0.00 C ATOM 669 C LYS A 52 -4.386 -5.097 11.427 1.00 0.00 C ATOM 670 O LYS A 52 -5.163 -5.313 10.496 1.00 0.00 O ATOM 671 CB LYS A 52 -3.452 -6.330 13.394 1.00 0.00 C ATOM 672 CG LYS A 52 -2.350 -7.211 13.955 1.00 0.00 C ATOM 673 CD LYS A 52 -1.523 -6.477 14.996 1.00 0.00 C ATOM 674 CE LYS A 52 -0.065 -6.910 14.957 1.00 0.00 C ATOM 675 NZ LYS A 52 0.522 -7.008 16.322 1.00 0.00 N ATOM 0 H LYS A 52 -1.680 -4.945 11.869 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.653 -7.105 11.398 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.394 -5.348 13.863 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.419 -6.756 13.663 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.789 -8.104 14.401 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.702 -7.545 13.144 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.589 -5.403 14.823 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.933 -6.666 15.988 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.014 -7.876 14.458 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.510 -6.198 14.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.516 -7.306 16.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.470 -6.080 16.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.010 -7.707 16.879 1.00 0.00 H new ATOM 685 N CYS A 53 -4.360 -3.949 12.096 1.00 0.00 N ATOM 686 CA CYS A 53 -5.261 -2.852 11.768 1.00 0.00 C ATOM 687 C CYS A 53 -5.435 -1.915 12.960 1.00 0.00 C ATOM 688 O CYS A 53 -6.294 -2.132 13.815 1.00 0.00 O ATOM 689 CB CYS A 53 -6.623 -3.396 11.331 1.00 0.00 C ATOM 690 SG CYS A 53 -7.991 -2.205 11.506 1.00 0.00 S ATOM 0 H CYS A 53 -3.724 -3.755 12.869 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.821 -2.288 10.946 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.560 -3.710 10.289 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.852 -4.285 11.918 1.00 0.00 H new ATOM 694 N THR A 54 -4.612 -0.872 13.009 1.00 0.00 N ATOM 695 CA THR A 54 -4.672 0.098 14.096 1.00 0.00 C ATOM 696 C THR A 54 -6.101 0.273 14.598 1.00 0.00 C ATOM 697 O THR A 54 -6.329 0.477 15.790 1.00 0.00 O ATOM 698 CB THR A 54 -4.124 1.468 13.656 1.00 0.00 C ATOM 699 OG1 THR A 54 -2.905 1.754 14.350 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.139 2.570 13.928 1.00 0.00 C ATOM 0 H THR A 54 -3.896 -0.677 12.309 1.00 0.00 H new ATOM 0 HA THR A 54 -4.051 -0.292 14.903 1.00 0.00 H new ATOM 0 HB THR A 54 -3.931 1.430 12.584 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.104 2.258 15.167 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.730 3.529 13.609 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.056 2.365 13.375 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.359 2.607 14.995 1.00 0.00 H new ATOM 708 N ALA A 55 -7.060 0.189 13.681 1.00 0.00 N ATOM 709 CA ALA A 55 -8.467 0.335 14.033 1.00 0.00 C ATOM 710 C ALA A 55 -8.861 -0.643 15.135 1.00 0.00 C ATOM 711 O ALA A 55 -9.042 -0.253 16.289 1.00 0.00 O ATOM 712 CB ALA A 55 -9.342 0.129 12.805 1.00 0.00 C ATOM 0 H ALA A 55 -6.888 0.021 12.690 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.619 1.347 14.409 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.390 0.241 13.082 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.086 0.870 12.047 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.177 -0.871 12.405 1.00 0.00 H new ATOM 718 N CYS A 56 -8.994 -1.914 14.773 1.00 0.00 N ATOM 719 CA CYS A 56 -9.369 -2.948 15.729 1.00 0.00 C ATOM 720 C CYS A 56 -8.238 -3.957 15.911 1.00 0.00 C ATOM 721 O CYS A 56 -8.168 -4.648 16.928 1.00 0.00 O ATOM 722 CB CYS A 56 -10.638 -3.666 15.265 1.00 0.00 C ATOM 723 SG CYS A 56 -10.500 -4.428 13.616 1.00 0.00 S ATOM 0 H CYS A 56 -8.847 -2.253 13.822 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.562 -2.468 16.688 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.891 -4.439 15.991 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.463 -2.954 15.257 1.00 0.00 H new ATOM 727 N GLN A 57 -7.356 -4.033 14.921 1.00 0.00 N ATOM 728 CA GLN A 57 -6.228 -4.956 14.972 1.00 0.00 C ATOM 729 C GLN A 57 -6.655 -6.360 14.555 1.00 0.00 C ATOM 730 O GLN A 57 -7.020 -7.182 15.394 1.00 0.00 O ATOM 731 CB GLN A 57 -5.632 -4.989 16.379 1.00 0.00 C ATOM 732 CG GLN A 57 -4.115 -4.893 16.400 1.00 0.00 C ATOM 733 CD GLN A 57 -3.592 -4.191 17.638 1.00 0.00 C ATOM 734 OE1 GLN A 57 -2.988 -4.815 18.512 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.820 -2.885 17.720 1.00 0.00 N ATOM 0 H GLN A 57 -7.400 -3.467 14.074 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.470 -4.603 14.273 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.048 -4.166 16.960 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -5.936 -5.912 16.872 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.691 -5.896 16.349 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.776 -4.358 15.513 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.325 -2.407 16.973 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.491 -2.360 18.530 1.00 0.00 H new ATOM 742 N GLU A 58 -6.608 -6.626 13.253 1.00 0.00 N ATOM 743 CA GLU A 58 -6.991 -7.929 12.726 1.00 0.00 C ATOM 744 C GLU A 58 -5.890 -8.503 11.838 1.00 0.00 C ATOM 745 O GLU A 58 -5.027 -9.246 12.303 1.00 0.00 O ATOM 746 CB GLU A 58 -8.296 -7.821 11.934 1.00 0.00 C ATOM 747 CG GLU A 58 -9.542 -7.962 12.791 1.00 0.00 C ATOM 748 CD GLU A 58 -9.248 -7.838 14.274 1.00 0.00 C ATOM 749 OE1 GLU A 58 -8.958 -8.873 14.910 1.00 0.00 O ATOM 750 OE2 GLU A 58 -9.307 -6.705 14.798 1.00 0.00 O ATOM 0 H GLU A 58 -6.308 -5.956 12.545 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.141 -8.603 13.570 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.323 -6.858 11.424 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.307 -8.591 11.162 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -10.265 -7.199 12.503 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.005 -8.929 12.596 1.00 0.00 H new ATOM 755 N SER A 59 -5.930 -8.151 10.556 1.00 0.00 N ATOM 756 CA SER A 59 -4.938 -8.633 9.602 1.00 0.00 C ATOM 757 C SER A 59 -4.982 -7.815 8.313 1.00 0.00 C ATOM 758 O SER A 59 -6.000 -7.781 7.622 1.00 0.00 O ATOM 759 CB SER A 59 -5.178 -10.111 9.288 1.00 0.00 C ATOM 760 OG SER A 59 -4.132 -10.917 9.802 1.00 0.00 O ATOM 0 H SER A 59 -6.637 -7.535 10.155 1.00 0.00 H new ATOM 0 HA SER A 59 -3.952 -8.519 10.052 1.00 0.00 H new ATOM 0 HB2 SER A 59 -6.129 -10.427 9.716 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.252 -10.250 8.209 1.00 0.00 H new ATOM 0 HG SER A 59 -4.003 -10.718 10.753 1.00 0.00 H new ATOM 765 N ILE A 60 -3.871 -7.158 8.000 1.00 0.00 N ATOM 766 CA ILE A 60 -3.781 -6.342 6.796 1.00 0.00 C ATOM 767 C ILE A 60 -2.879 -6.995 5.754 1.00 0.00 C ATOM 768 O ILE A 60 -1.770 -7.432 6.063 1.00 0.00 O ATOM 769 CB ILE A 60 -3.247 -4.932 7.110 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.622 -4.527 8.537 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.790 -3.924 6.108 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.913 -3.280 9.018 1.00 0.00 C ATOM 0 H ILE A 60 -3.021 -7.175 8.563 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.792 -6.258 6.396 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.160 -4.945 7.030 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.699 -4.366 8.589 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.390 -5.350 9.212 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.403 -2.932 6.344 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.477 -4.206 5.103 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.879 -3.910 6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.227 -3.053 10.037 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.836 -3.444 8.999 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.165 -2.444 8.366 1.00 0.00 H new ATOM 783 N VAL A 61 -3.361 -7.057 4.516 1.00 0.00 N ATOM 784 CA VAL A 61 -2.597 -7.654 3.428 1.00 0.00 C ATOM 785 C VAL A 61 -2.976 -7.036 2.087 1.00 0.00 C ATOM 786 O VAL A 61 -4.146 -7.035 1.700 1.00 0.00 O ATOM 787 CB VAL A 61 -2.814 -9.177 3.359 1.00 0.00 C ATOM 788 CG1 VAL A 61 -2.163 -9.753 2.112 1.00 0.00 C ATOM 789 CG2 VAL A 61 -2.273 -9.849 4.612 1.00 0.00 C ATOM 0 H VAL A 61 -4.277 -6.701 4.243 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.545 -7.454 3.633 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.885 -9.372 3.303 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.327 -10.830 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.602 -9.293 1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.092 -9.549 2.133 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.435 -10.925 4.546 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.206 -9.647 4.701 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.791 -9.457 5.487 1.00 0.00 H new ATOM 799 N LYS A 62 -1.981 -6.511 1.381 1.00 0.00 N ATOM 800 CA LYS A 62 -2.209 -5.891 0.081 1.00 0.00 C ATOM 801 C LYS A 62 -3.003 -6.818 -0.834 1.00 0.00 C ATOM 802 O LYS A 62 -4.033 -6.430 -1.385 1.00 0.00 O ATOM 803 CB LYS A 62 -0.875 -5.529 -0.576 1.00 0.00 C ATOM 804 CG LYS A 62 0.152 -6.649 -0.524 1.00 0.00 C ATOM 805 CD LYS A 62 1.560 -6.106 -0.351 1.00 0.00 C ATOM 806 CE LYS A 62 1.913 -5.113 -1.446 1.00 0.00 C ATOM 807 NZ LYS A 62 2.328 -5.797 -2.703 1.00 0.00 N ATOM 0 H LYS A 62 -1.008 -6.502 1.687 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.789 -4.981 0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -1.053 -5.259 -1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -0.464 -4.647 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.083 -7.322 0.301 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.098 -7.237 -1.440 1.00 0.00 H new ATOM 0 HD2 LYS A 62 1.648 -5.622 0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.273 -6.930 -0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.053 -4.474 -1.647 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.719 -4.465 -1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.560 -5.085 -3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.164 -6.388 -2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.550 -6.396 -3.045 1.00 0.00 H new ATOM 817 N ASP A 63 -2.519 -8.046 -0.988 1.00 0.00 N ATOM 818 CA ASP A 63 -3.185 -9.030 -1.832 1.00 0.00 C ATOM 819 C ASP A 63 -4.675 -9.099 -1.515 1.00 0.00 C ATOM 820 O ASP A 63 -5.501 -9.308 -2.403 1.00 0.00 O ATOM 821 CB ASP A 63 -2.547 -10.407 -1.648 1.00 0.00 C ATOM 822 CG ASP A 63 -3.361 -11.514 -2.289 1.00 0.00 C ATOM 823 OD1 ASP A 63 -3.904 -11.288 -3.392 1.00 0.00 O ATOM 824 OD2 ASP A 63 -3.457 -12.605 -1.689 1.00 0.00 O ATOM 0 H ASP A 63 -1.668 -8.383 -0.539 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.067 -8.720 -2.870 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.546 -10.401 -2.079 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.435 -10.613 -0.583 1.00 0.00 H new ATOM 828 N LYS A 64 -5.012 -8.924 -0.241 1.00 0.00 N ATOM 829 CA LYS A 64 -6.402 -8.966 0.196 1.00 0.00 C ATOM 830 C LYS A 64 -6.977 -7.559 0.318 1.00 0.00 C ATOM 831 O LYS A 64 -8.190 -7.381 0.439 1.00 0.00 O ATOM 832 CB LYS A 64 -6.515 -9.693 1.537 1.00 0.00 C ATOM 833 CG LYS A 64 -5.540 -10.849 1.687 1.00 0.00 C ATOM 834 CD LYS A 64 -5.778 -11.920 0.636 1.00 0.00 C ATOM 835 CE LYS A 64 -5.900 -13.299 1.264 1.00 0.00 C ATOM 836 NZ LYS A 64 -7.205 -13.480 1.959 1.00 0.00 N ATOM 0 H LYS A 64 -4.340 -8.752 0.507 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.976 -9.510 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.346 -8.979 2.343 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.532 -10.069 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.519 -10.478 1.604 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.641 -11.285 2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.687 -11.690 0.080 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.957 -11.917 -0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -5.792 -14.060 0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.087 -13.447 1.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.248 -14.433 2.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.298 -12.770 2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.981 -13.364 1.276 1.00 0.00 H new ATOM 846 N VAL A 65 -6.100 -6.561 0.285 1.00 0.00 N ATOM 847 CA VAL A 65 -6.521 -5.169 0.390 1.00 0.00 C ATOM 848 C VAL A 65 -6.936 -4.616 -0.969 1.00 0.00 C ATOM 849 O VAL A 65 -6.256 -4.833 -1.973 1.00 0.00 O ATOM 850 CB VAL A 65 -5.400 -4.286 0.970 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.973 -3.231 -0.039 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.851 -3.640 2.271 1.00 0.00 C ATOM 0 H VAL A 65 -5.093 -6.691 0.186 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.377 -5.147 1.065 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.538 -4.918 1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.180 -2.617 0.389 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.606 -3.719 -0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.826 -2.600 -0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -5.047 -3.020 2.667 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.729 -3.021 2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -6.101 -4.416 2.995 1.00 0.00 H new ATOM 862 N PHE A 66 -8.055 -3.901 -0.994 1.00 0.00 N ATOM 863 CA PHE A 66 -8.562 -3.317 -2.230 1.00 0.00 C ATOM 864 C PHE A 66 -7.840 -2.012 -2.551 1.00 0.00 C ATOM 865 O PHE A 66 -8.428 -0.943 -2.397 1.00 0.00 O ATOM 866 CB PHE A 66 -10.067 -3.067 -2.121 1.00 0.00 C ATOM 867 CG PHE A 66 -10.889 -4.323 -2.171 1.00 0.00 C ATOM 868 CD1 PHE A 66 -10.904 -5.200 -1.098 1.00 0.00 C ATOM 869 CD2 PHE A 66 -11.646 -4.627 -3.291 1.00 0.00 C ATOM 870 CE1 PHE A 66 -11.659 -6.357 -1.141 1.00 0.00 C ATOM 871 CE2 PHE A 66 -12.404 -5.782 -3.339 1.00 0.00 C ATOM 872 CZ PHE A 66 -12.409 -6.648 -2.264 1.00 0.00 C ATOM 0 H PHE A 66 -8.629 -3.712 -0.172 1.00 0.00 H new ATOM 0 HA PHE A 66 -8.376 -4.023 -3.039 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -10.274 -2.544 -1.187 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -10.377 -2.407 -2.931 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.319 -4.977 -0.218 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -11.644 -3.954 -4.136 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -11.663 -7.032 -0.298 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -12.992 -6.007 -4.217 1.00 0.00 H new ATOM 0 HZ PHE A 66 -12.999 -7.552 -2.301 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.178 7.546 7.475 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.076 -3.238 11.826 1.00 0.00 ZN