USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 MET CE :methyl -177:sc= 0 (180deg=-0.00877) USER MOD Set 1.2: A 34 SER OG : rot 78:sc= 0.899 USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 44 CYS SG : rot 95:sc= -0.842 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=-0.00523 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0883 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 26:sc= 0.157 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 74:sc= 0.163 USER MOD Single : A 23 SER OG : rot -50:sc= -0.204 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 28:sc= 0.0755 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -47:sc= 0.39 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -91:sc= -0.575 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.068 18.506 -10.110 1.00 0.00 N ATOM 2 CA GLY A 1 3.379 19.253 -9.075 1.00 0.00 C ATOM 3 C GLY A 1 3.454 20.751 -9.294 1.00 0.00 C ATOM 4 O GLY A 1 4.517 21.355 -9.145 1.00 0.00 O ATOM 0 H1 GLY A 1 3.988 17.488 -9.915 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.639 18.716 -11.034 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.072 18.778 -10.124 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.334 18.945 -9.044 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.812 19.009 -8.105 1.00 0.00 H new ATOM 8 N SER A 2 2.324 21.353 -9.650 1.00 0.00 N ATOM 9 CA SER A 2 2.267 22.790 -9.896 1.00 0.00 C ATOM 10 C SER A 2 2.668 23.570 -8.648 1.00 0.00 C ATOM 11 O SER A 2 2.597 23.057 -7.531 1.00 0.00 O ATOM 12 CB SER A 2 0.860 23.198 -10.336 1.00 0.00 C ATOM 13 OG SER A 2 -0.063 23.081 -9.267 1.00 0.00 O ATOM 0 H SER A 2 1.435 20.868 -9.775 1.00 0.00 H new ATOM 0 HA SER A 2 2.972 23.026 -10.693 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.873 24.226 -10.699 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.539 22.571 -11.168 1.00 0.00 H new ATOM 0 HG SER A 2 -0.954 23.349 -9.574 1.00 0.00 H new ATOM 19 N SER A 3 3.091 24.815 -8.847 1.00 0.00 N ATOM 20 CA SER A 3 3.507 25.667 -7.739 1.00 0.00 C ATOM 21 C SER A 3 2.584 25.487 -6.538 1.00 0.00 C ATOM 22 O SER A 3 3.041 25.308 -5.410 1.00 0.00 O ATOM 23 CB SER A 3 3.519 27.134 -8.172 1.00 0.00 C ATOM 24 OG SER A 3 2.263 27.519 -8.702 1.00 0.00 O ATOM 0 H SER A 3 3.154 25.256 -9.765 1.00 0.00 H new ATOM 0 HA SER A 3 4.515 25.374 -7.447 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.767 27.766 -7.319 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.296 27.289 -8.920 1.00 0.00 H new ATOM 0 HG SER A 3 2.296 28.461 -8.970 1.00 0.00 H new ATOM 30 N GLY A 4 1.279 25.536 -6.790 1.00 0.00 N ATOM 31 CA GLY A 4 0.311 25.377 -5.721 1.00 0.00 C ATOM 32 C GLY A 4 0.776 24.404 -4.656 1.00 0.00 C ATOM 33 O GLY A 4 1.297 23.334 -4.970 1.00 0.00 O ATOM 0 H GLY A 4 0.876 25.683 -7.715 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.118 26.347 -5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.633 25.029 -6.139 1.00 0.00 H new ATOM 37 N SER A 5 0.590 24.776 -3.394 1.00 0.00 N ATOM 38 CA SER A 5 1.000 23.930 -2.279 1.00 0.00 C ATOM 39 C SER A 5 -0.050 22.860 -1.995 1.00 0.00 C ATOM 40 O SER A 5 0.278 21.689 -1.799 1.00 0.00 O ATOM 41 CB SER A 5 1.233 24.777 -1.027 1.00 0.00 C ATOM 42 OG SER A 5 0.021 25.347 -0.564 1.00 0.00 O ATOM 0 H SER A 5 0.158 25.658 -3.118 1.00 0.00 H new ATOM 0 HA SER A 5 1.932 23.436 -2.553 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.671 24.160 -0.243 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.950 25.568 -1.248 1.00 0.00 H new ATOM 0 HG SER A 5 0.197 25.882 0.238 1.00 0.00 H new ATOM 48 N SER A 6 -1.314 23.270 -1.974 1.00 0.00 N ATOM 49 CA SER A 6 -2.412 22.349 -1.710 1.00 0.00 C ATOM 50 C SER A 6 -2.936 21.741 -3.008 1.00 0.00 C ATOM 51 O SER A 6 -2.942 20.523 -3.178 1.00 0.00 O ATOM 52 CB SER A 6 -3.546 23.069 -0.978 1.00 0.00 C ATOM 53 OG SER A 6 -4.714 22.269 -0.933 1.00 0.00 O ATOM 0 H SER A 6 -1.603 24.235 -2.137 1.00 0.00 H new ATOM 0 HA SER A 6 -2.034 21.545 -1.079 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.230 23.314 0.036 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.766 24.011 -1.480 1.00 0.00 H new ATOM 0 HG SER A 6 -5.423 22.752 -0.459 1.00 0.00 H new ATOM 59 N GLY A 7 -3.375 22.601 -3.922 1.00 0.00 N ATOM 60 CA GLY A 7 -3.895 22.132 -5.193 1.00 0.00 C ATOM 61 C GLY A 7 -5.401 22.269 -5.290 1.00 0.00 C ATOM 62 O GLY A 7 -6.140 21.528 -4.643 1.00 0.00 O ATOM 0 H GLY A 7 -3.380 23.614 -3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.429 22.695 -6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.619 21.087 -5.331 1.00 0.00 H new ATOM 66 N GLU A 8 -5.857 23.220 -6.099 1.00 0.00 N ATOM 67 CA GLU A 8 -7.285 23.453 -6.275 1.00 0.00 C ATOM 68 C GLU A 8 -7.892 22.419 -7.219 1.00 0.00 C ATOM 69 O GLU A 8 -7.183 21.785 -8.000 1.00 0.00 O ATOM 70 CB GLU A 8 -7.532 24.862 -6.817 1.00 0.00 C ATOM 71 CG GLU A 8 -7.216 25.963 -5.818 1.00 0.00 C ATOM 72 CD GLU A 8 -7.912 25.760 -4.486 1.00 0.00 C ATOM 73 OE1 GLU A 8 -7.375 25.012 -3.643 1.00 0.00 O ATOM 74 OE2 GLU A 8 -8.995 26.349 -4.288 1.00 0.00 O ATOM 0 H GLU A 8 -5.258 23.841 -6.643 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.765 23.357 -5.301 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.926 25.010 -7.711 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.575 24.947 -7.121 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.139 26.005 -5.658 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.514 26.924 -6.236 1.00 0.00 H new ATOM 81 N GLN A 9 -9.209 22.256 -7.141 1.00 0.00 N ATOM 82 CA GLN A 9 -9.911 21.299 -7.987 1.00 0.00 C ATOM 83 C GLN A 9 -9.057 20.059 -8.232 1.00 0.00 C ATOM 84 O GLN A 9 -9.010 19.536 -9.345 1.00 0.00 O ATOM 85 CB GLN A 9 -10.287 21.945 -9.321 1.00 0.00 C ATOM 86 CG GLN A 9 -9.089 22.429 -10.122 1.00 0.00 C ATOM 87 CD GLN A 9 -9.479 23.366 -11.248 1.00 0.00 C ATOM 88 OE1 GLN A 9 -10.542 23.221 -11.852 1.00 0.00 O ATOM 89 NE2 GLN A 9 -8.619 24.337 -11.535 1.00 0.00 N ATOM 0 H GLN A 9 -9.811 22.774 -6.501 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.821 20.995 -7.469 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.846 21.225 -9.919 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.952 22.788 -9.132 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.393 22.938 -9.455 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.562 21.569 -10.536 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.749 24.420 -11.009 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.828 24.999 -12.282 1.00 0.00 H new ATOM 98 N ALA A 10 -8.383 19.595 -7.185 1.00 0.00 N ATOM 99 CA ALA A 10 -7.532 18.416 -7.286 1.00 0.00 C ATOM 100 C ALA A 10 -8.161 17.222 -6.576 1.00 0.00 C ATOM 101 O ALA A 10 -9.038 17.367 -5.724 1.00 0.00 O ATOM 102 CB ALA A 10 -6.154 18.709 -6.711 1.00 0.00 C ATOM 0 H ALA A 10 -8.410 20.018 -6.257 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.427 18.163 -8.341 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.529 17.820 -6.793 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.695 19.528 -7.265 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.250 18.990 -5.662 1.00 0.00 H new ATOM 108 N PRO A 11 -7.705 16.012 -6.933 1.00 0.00 N ATOM 109 CA PRO A 11 -8.210 14.770 -6.342 1.00 0.00 C ATOM 110 C PRO A 11 -7.787 14.607 -4.886 1.00 0.00 C ATOM 111 O PRO A 11 -6.866 15.276 -4.418 1.00 0.00 O ATOM 112 CB PRO A 11 -7.573 13.680 -7.208 1.00 0.00 C ATOM 113 CG PRO A 11 -6.339 14.307 -7.759 1.00 0.00 C ATOM 114 CD PRO A 11 -6.661 15.765 -7.942 1.00 0.00 C ATOM 0 HA PRO A 11 -9.299 14.740 -6.327 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.338 12.794 -6.619 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.246 13.364 -8.005 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.497 14.176 -7.079 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.058 13.848 -8.707 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.786 16.394 -7.777 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.019 15.974 -8.950 1.00 0.00 H new ATOM 122 N GLY A 12 -8.466 13.713 -4.173 1.00 0.00 N ATOM 123 CA GLY A 12 -8.146 13.479 -2.777 1.00 0.00 C ATOM 124 C GLY A 12 -7.608 12.083 -2.532 1.00 0.00 C ATOM 125 O GLY A 12 -7.997 11.131 -3.209 1.00 0.00 O ATOM 0 H GLY A 12 -9.232 13.147 -4.538 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.409 14.212 -2.448 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.040 13.632 -2.172 1.00 0.00 H new ATOM 129 N THR A 13 -6.708 11.959 -1.562 1.00 0.00 N ATOM 130 CA THR A 13 -6.113 10.670 -1.231 1.00 0.00 C ATOM 131 C THR A 13 -7.185 9.604 -1.036 1.00 0.00 C ATOM 132 O THR A 13 -8.208 9.849 -0.398 1.00 0.00 O ATOM 133 CB THR A 13 -5.254 10.759 0.045 1.00 0.00 C ATOM 134 OG1 THR A 13 -4.624 9.498 0.299 1.00 0.00 O ATOM 135 CG2 THR A 13 -6.104 11.157 1.242 1.00 0.00 C ATOM 0 H THR A 13 -6.375 12.736 -0.991 1.00 0.00 H new ATOM 0 HA THR A 13 -5.476 10.391 -2.070 1.00 0.00 H new ATOM 0 HB THR A 13 -4.491 11.522 -0.109 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.078 9.563 1.110 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.476 11.213 2.131 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.560 12.130 1.057 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.886 10.413 1.396 1.00 0.00 H new ATOM 143 N ALA A 14 -6.943 8.420 -1.589 1.00 0.00 N ATOM 144 CA ALA A 14 -7.887 7.315 -1.473 1.00 0.00 C ATOM 145 C ALA A 14 -7.310 6.187 -0.625 1.00 0.00 C ATOM 146 O ALA A 14 -6.106 5.928 -0.629 1.00 0.00 O ATOM 147 CB ALA A 14 -8.267 6.799 -2.853 1.00 0.00 C ATOM 0 H ALA A 14 -6.101 8.201 -2.122 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.783 7.686 -0.976 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.972 5.974 -2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.728 7.602 -3.427 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.373 6.450 -3.370 1.00 0.00 H new ATOM 153 N PRO A 15 -8.186 5.499 0.122 1.00 0.00 N ATOM 154 CA PRO A 15 -7.786 4.387 0.989 1.00 0.00 C ATOM 155 C PRO A 15 -7.350 3.160 0.195 1.00 0.00 C ATOM 156 O PRO A 15 -7.259 3.204 -1.032 1.00 0.00 O ATOM 157 CB PRO A 15 -9.057 4.084 1.786 1.00 0.00 C ATOM 158 CG PRO A 15 -10.171 4.560 0.918 1.00 0.00 C ATOM 159 CD PRO A 15 -9.636 5.753 0.175 1.00 0.00 C ATOM 0 HA PRO A 15 -6.928 4.643 1.610 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.147 3.018 1.997 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.055 4.600 2.746 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.488 3.779 0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -11.042 4.830 1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.067 5.831 -0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.862 6.684 0.694 1.00 0.00 H new ATOM 167 N CYS A 16 -7.081 2.069 0.903 1.00 0.00 N ATOM 168 CA CYS A 16 -6.653 0.829 0.263 1.00 0.00 C ATOM 169 C CYS A 16 -7.839 0.105 -0.365 1.00 0.00 C ATOM 170 O CYS A 16 -8.897 -0.026 0.250 1.00 0.00 O ATOM 171 CB CYS A 16 -5.964 -0.082 1.280 1.00 0.00 C ATOM 172 SG CYS A 16 -7.035 -0.622 2.633 1.00 0.00 S ATOM 0 H CYS A 16 -7.151 2.017 1.919 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.945 1.081 -0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.580 -0.961 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.105 0.443 1.698 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.273 -0.609 2.238 1.00 0.00 H new ATOM 178 N SER A 17 -7.656 -0.363 -1.596 1.00 0.00 N ATOM 179 CA SER A 17 -8.712 -1.070 -2.311 1.00 0.00 C ATOM 180 C SER A 17 -8.703 -2.555 -1.964 1.00 0.00 C ATOM 181 O SER A 17 -9.688 -3.092 -1.457 1.00 0.00 O ATOM 182 CB SER A 17 -8.546 -0.886 -3.821 1.00 0.00 C ATOM 183 OG SER A 17 -8.828 0.448 -4.206 1.00 0.00 O ATOM 0 H SER A 17 -6.786 -0.265 -2.119 1.00 0.00 H new ATOM 0 HA SER A 17 -9.669 -0.649 -2.004 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.528 -1.144 -4.112 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.212 -1.569 -4.349 1.00 0.00 H new ATOM 0 HG SER A 17 -8.713 0.540 -5.175 1.00 0.00 H new ATOM 189 N ARG A 18 -7.582 -3.214 -2.240 1.00 0.00 N ATOM 190 CA ARG A 18 -7.444 -4.638 -1.959 1.00 0.00 C ATOM 191 C ARG A 18 -5.978 -5.059 -1.991 1.00 0.00 C ATOM 192 O ARG A 18 -5.159 -4.443 -2.673 1.00 0.00 O ATOM 193 CB ARG A 18 -8.244 -5.460 -2.971 1.00 0.00 C ATOM 194 CG ARG A 18 -7.630 -5.478 -4.362 1.00 0.00 C ATOM 195 CD ARG A 18 -8.076 -6.699 -5.151 1.00 0.00 C ATOM 196 NE ARG A 18 -7.482 -7.930 -4.637 1.00 0.00 N ATOM 197 CZ ARG A 18 -7.349 -9.038 -5.357 1.00 0.00 C ATOM 198 NH1 ARG A 18 -7.763 -9.069 -6.616 1.00 0.00 N ATOM 199 NH2 ARG A 18 -6.799 -10.119 -4.818 1.00 0.00 N ATOM 0 H ARG A 18 -6.757 -2.785 -2.658 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.836 -4.825 -0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.330 -6.484 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.255 -5.058 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.915 -4.573 -4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.543 -5.472 -4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.163 -6.778 -5.114 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.801 -6.574 -6.198 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.151 -7.939 -3.672 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.185 -8.240 -7.035 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.659 -9.922 -7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.478 -10.099 -3.850 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.697 -10.970 -5.372 1.00 0.00 H new ATOM 213 N GLY A 19 -5.653 -6.113 -1.248 1.00 0.00 N ATOM 214 CA GLY A 19 -4.285 -6.597 -1.205 1.00 0.00 C ATOM 215 C GLY A 19 -3.279 -5.478 -1.024 1.00 0.00 C ATOM 216 O GLY A 19 -2.299 -5.390 -1.763 1.00 0.00 O ATOM 0 H GLY A 19 -6.312 -6.640 -0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.181 -7.310 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.064 -7.134 -2.127 1.00 0.00 H new ATOM 220 N SER A 20 -3.523 -4.618 -0.040 1.00 0.00 N ATOM 221 CA SER A 20 -2.633 -3.495 0.232 1.00 0.00 C ATOM 222 C SER A 20 -2.700 -3.093 1.702 1.00 0.00 C ATOM 223 O SER A 20 -3.648 -3.436 2.409 1.00 0.00 O ATOM 224 CB SER A 20 -2.998 -2.302 -0.652 1.00 0.00 C ATOM 225 OG SER A 20 -3.128 -2.693 -2.008 1.00 0.00 O ATOM 0 H SER A 20 -4.329 -4.677 0.582 1.00 0.00 H new ATOM 0 HA SER A 20 -1.614 -3.808 0.005 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.933 -1.862 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.231 -1.532 -0.564 1.00 0.00 H new ATOM 0 HG SER A 20 -3.962 -3.194 -2.126 1.00 0.00 H new ATOM 231 N SER A 21 -1.687 -2.363 2.156 1.00 0.00 N ATOM 232 CA SER A 21 -1.627 -1.916 3.543 1.00 0.00 C ATOM 233 C SER A 21 -1.278 -0.433 3.621 1.00 0.00 C ATOM 234 O SER A 21 -0.400 0.048 2.905 1.00 0.00 O ATOM 235 CB SER A 21 -0.596 -2.736 4.321 1.00 0.00 C ATOM 236 OG SER A 21 -1.122 -4.000 4.689 1.00 0.00 O ATOM 0 H SER A 21 -0.896 -2.068 1.584 1.00 0.00 H new ATOM 0 HA SER A 21 -2.610 -2.064 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.298 -2.874 3.713 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.292 -2.191 5.215 1.00 0.00 H new ATOM 0 HG SER A 21 -0.443 -4.505 5.183 1.00 0.00 H new ATOM 242 N TRP A 22 -1.972 0.286 4.496 1.00 0.00 N ATOM 243 CA TRP A 22 -1.736 1.715 4.669 1.00 0.00 C ATOM 244 C TRP A 22 -0.341 1.973 5.226 1.00 0.00 C ATOM 245 O TRP A 22 0.194 1.164 5.985 1.00 0.00 O ATOM 246 CB TRP A 22 -2.790 2.318 5.600 1.00 0.00 C ATOM 247 CG TRP A 22 -2.625 3.793 5.807 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.384 4.432 6.990 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.692 4.812 4.804 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.297 5.788 6.782 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.481 6.046 5.449 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.907 4.802 3.423 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.480 7.256 4.760 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.906 6.004 2.740 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.693 7.217 3.409 1.00 0.00 C ATOM 0 H TRP A 22 -2.702 -0.097 5.096 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.810 2.191 3.691 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.781 2.125 5.189 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.742 1.815 6.566 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.278 3.944 7.947 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.124 6.488 7.503 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.071 3.872 2.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.317 8.192 5.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.072 6.008 1.673 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.697 8.139 2.847 1.00 0.00 H new ATOM 266 N SER A 23 0.244 3.104 4.845 1.00 0.00 N ATOM 267 CA SER A 23 1.579 3.467 5.305 1.00 0.00 C ATOM 268 C SER A 23 1.584 4.865 5.914 1.00 0.00 C ATOM 269 O SER A 23 1.374 5.858 5.218 1.00 0.00 O ATOM 270 CB SER A 23 2.576 3.400 4.146 1.00 0.00 C ATOM 271 OG SER A 23 3.900 3.229 4.621 1.00 0.00 O ATOM 0 H SER A 23 -0.186 3.785 4.219 1.00 0.00 H new ATOM 0 HA SER A 23 1.877 2.754 6.074 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.314 2.574 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.514 4.314 3.555 1.00 0.00 H new ATOM 0 HG SER A 23 4.086 3.893 5.317 1.00 0.00 H new ATOM 277 N ALA A 24 1.823 4.934 7.220 1.00 0.00 N ATOM 278 CA ALA A 24 1.857 6.210 7.924 1.00 0.00 C ATOM 279 C ALA A 24 3.068 7.036 7.506 1.00 0.00 C ATOM 280 O ALA A 24 2.950 8.227 7.218 1.00 0.00 O ATOM 281 CB ALA A 24 1.864 5.982 9.429 1.00 0.00 C ATOM 0 H ALA A 24 1.996 4.121 7.811 1.00 0.00 H new ATOM 0 HA ALA A 24 0.960 6.769 7.656 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.890 6.943 9.942 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.964 5.439 9.719 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.743 5.400 9.705 1.00 0.00 H new ATOM 287 N ASP A 25 4.232 6.396 7.477 1.00 0.00 N ATOM 288 CA ASP A 25 5.466 7.073 7.094 1.00 0.00 C ATOM 289 C ASP A 25 5.359 7.641 5.682 1.00 0.00 C ATOM 290 O ASP A 25 5.590 8.830 5.461 1.00 0.00 O ATOM 291 CB ASP A 25 6.650 6.108 7.180 1.00 0.00 C ATOM 292 CG ASP A 25 6.689 5.355 8.496 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.337 5.955 9.532 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.072 4.166 8.489 1.00 0.00 O ATOM 0 H ASP A 25 4.347 5.411 7.714 1.00 0.00 H new ATOM 0 HA ASP A 25 5.628 7.898 7.787 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.594 5.394 6.358 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.579 6.665 7.056 1.00 0.00 H new ATOM 299 N LEU A 26 5.009 6.783 4.730 1.00 0.00 N ATOM 300 CA LEU A 26 4.872 7.199 3.338 1.00 0.00 C ATOM 301 C LEU A 26 3.587 7.994 3.131 1.00 0.00 C ATOM 302 O LEU A 26 3.497 8.822 2.225 1.00 0.00 O ATOM 303 CB LEU A 26 4.884 5.978 2.417 1.00 0.00 C ATOM 304 CG LEU A 26 6.208 5.219 2.326 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.031 3.928 1.542 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.280 6.090 1.686 1.00 0.00 C ATOM 0 H LEU A 26 4.815 5.796 4.896 1.00 0.00 H new ATOM 0 HA LEU A 26 5.718 7.841 3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.114 5.285 2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.604 6.301 1.414 1.00 0.00 H new ATOM 0 HG LEU A 26 6.529 4.966 3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.984 3.402 1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.296 3.297 2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.686 4.159 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.215 5.533 1.630 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.966 6.375 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.427 6.987 2.288 1.00 0.00 H new ATOM 318 N ASP A 27 2.596 7.738 3.979 1.00 0.00 N ATOM 319 CA ASP A 27 1.317 8.431 3.891 1.00 0.00 C ATOM 320 C ASP A 27 0.549 8.001 2.645 1.00 0.00 C ATOM 321 O ASP A 27 -0.089 8.820 1.982 1.00 0.00 O ATOM 322 CB ASP A 27 1.533 9.945 3.875 1.00 0.00 C ATOM 323 CG ASP A 27 0.344 10.706 4.427 1.00 0.00 C ATOM 324 OD1 ASP A 27 0.107 10.629 5.651 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.351 11.378 3.636 1.00 0.00 O ATOM 0 H ASP A 27 2.655 7.056 4.735 1.00 0.00 H new ATOM 0 HA ASP A 27 0.727 8.165 4.768 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.420 10.189 4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.726 10.271 2.853 1.00 0.00 H new ATOM 330 N LYS A 28 0.617 6.712 2.330 1.00 0.00 N ATOM 331 CA LYS A 28 -0.071 6.172 1.163 1.00 0.00 C ATOM 332 C LYS A 28 -0.307 4.673 1.317 1.00 0.00 C ATOM 333 O LYS A 28 0.105 4.069 2.308 1.00 0.00 O ATOM 334 CB LYS A 28 0.742 6.444 -0.105 1.00 0.00 C ATOM 335 CG LYS A 28 2.140 5.851 -0.070 1.00 0.00 C ATOM 336 CD LYS A 28 2.782 5.855 -1.447 1.00 0.00 C ATOM 337 CE LYS A 28 4.295 5.734 -1.358 1.00 0.00 C ATOM 338 NZ LYS A 28 4.944 5.895 -2.688 1.00 0.00 N ATOM 0 H LYS A 28 1.142 6.021 2.867 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.038 6.668 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.206 6.040 -0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.817 7.521 -0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.760 6.419 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.094 4.830 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.384 5.029 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.520 6.775 -1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.680 6.489 -0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.558 4.762 -0.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.975 5.806 -2.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.596 5.159 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.715 6.833 -3.075 1.00 0.00 H new ATOM 352 N CYS A 29 -0.969 4.079 0.330 1.00 0.00 N ATOM 353 CA CYS A 29 -1.259 2.650 0.356 1.00 0.00 C ATOM 354 C CYS A 29 -0.162 1.860 -0.350 1.00 0.00 C ATOM 355 O CYS A 29 0.336 2.270 -1.398 1.00 0.00 O ATOM 356 CB CYS A 29 -2.610 2.370 -0.303 1.00 0.00 C ATOM 357 SG CYS A 29 -2.720 2.918 -2.023 1.00 0.00 S ATOM 0 H CYS A 29 -1.315 4.565 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.298 2.332 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.808 1.299 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.393 2.862 0.275 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.535 2.909 -2.558 1.00 0.00 H new ATOM 363 N MET A 30 0.212 0.725 0.232 1.00 0.00 N ATOM 364 CA MET A 30 1.251 -0.122 -0.342 1.00 0.00 C ATOM 365 C MET A 30 0.684 -1.479 -0.749 1.00 0.00 C ATOM 366 O MET A 30 0.300 -2.282 0.102 1.00 0.00 O ATOM 367 CB MET A 30 2.393 -0.313 0.658 1.00 0.00 C ATOM 368 CG MET A 30 3.037 0.990 1.101 1.00 0.00 C ATOM 369 SD MET A 30 3.590 1.999 -0.287 1.00 0.00 S ATOM 370 CE MET A 30 5.203 1.287 -0.602 1.00 0.00 C ATOM 0 H MET A 30 -0.189 0.371 1.100 1.00 0.00 H new ATOM 0 HA MET A 30 1.637 0.373 -1.233 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.013 -0.838 1.535 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.155 -0.951 0.210 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.324 1.559 1.697 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.887 0.769 1.746 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.695 1.841 -1.401 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.808 1.342 0.303 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.089 0.245 -0.900 1.00 0.00 H new ATOM 380 N ASP A 31 0.632 -1.726 -2.053 1.00 0.00 N ATOM 381 CA ASP A 31 0.112 -2.986 -2.572 1.00 0.00 C ATOM 382 C ASP A 31 0.964 -4.161 -2.102 1.00 0.00 C ATOM 383 O ASP A 31 2.129 -3.989 -1.738 1.00 0.00 O ATOM 384 CB ASP A 31 0.067 -2.952 -4.100 1.00 0.00 C ATOM 385 CG ASP A 31 1.272 -2.255 -4.700 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.310 -2.168 -4.011 1.00 0.00 O ATOM 387 OD2 ASP A 31 1.177 -1.797 -5.858 1.00 0.00 O ATOM 0 H ASP A 31 0.943 -1.071 -2.770 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.900 -3.118 -2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.014 -3.972 -4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.841 -2.443 -4.422 1.00 0.00 H new ATOM 392 N CYS A 32 0.377 -5.352 -2.111 1.00 0.00 N ATOM 393 CA CYS A 32 1.082 -6.555 -1.683 1.00 0.00 C ATOM 394 C CYS A 32 2.449 -6.651 -2.352 1.00 0.00 C ATOM 395 O CYS A 32 3.447 -6.965 -1.705 1.00 0.00 O ATOM 396 CB CYS A 32 0.253 -7.799 -2.008 1.00 0.00 C ATOM 397 SG CYS A 32 -0.970 -8.222 -0.745 1.00 0.00 S ATOM 0 H CYS A 32 -0.585 -5.511 -2.410 1.00 0.00 H new ATOM 0 HA CYS A 32 1.229 -6.496 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.260 -7.643 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.926 -8.645 -2.145 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.622 -9.286 -1.111 1.00 0.00 H new ATOM 403 N ALA A 33 2.486 -6.380 -3.653 1.00 0.00 N ATOM 404 CA ALA A 33 3.730 -6.435 -4.410 1.00 0.00 C ATOM 405 C ALA A 33 4.871 -5.780 -3.638 1.00 0.00 C ATOM 406 O ALA A 33 6.032 -6.163 -3.785 1.00 0.00 O ATOM 407 CB ALA A 33 3.554 -5.765 -5.765 1.00 0.00 C ATOM 0 H ALA A 33 1.668 -6.120 -4.204 1.00 0.00 H new ATOM 0 HA ALA A 33 3.986 -7.483 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.491 -5.814 -6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.773 -6.279 -6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.271 -4.722 -5.621 1.00 0.00 H new ATOM 413 N SER A 34 4.534 -4.791 -2.817 1.00 0.00 N ATOM 414 CA SER A 34 5.531 -4.080 -2.026 1.00 0.00 C ATOM 415 C SER A 34 6.124 -4.990 -0.954 1.00 0.00 C ATOM 416 O SER A 34 7.321 -4.935 -0.671 1.00 0.00 O ATOM 417 CB SER A 34 4.909 -2.844 -1.374 1.00 0.00 C ATOM 418 OG SER A 34 4.059 -2.163 -2.281 1.00 0.00 O ATOM 0 H SER A 34 3.577 -4.464 -2.682 1.00 0.00 H new ATOM 0 HA SER A 34 6.332 -3.765 -2.695 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.342 -3.141 -0.492 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.697 -2.172 -1.035 1.00 0.00 H new ATOM 0 HG SER A 34 3.206 -2.641 -2.352 1.00 0.00 H new ATOM 424 N CYS A 35 5.277 -5.826 -0.363 1.00 0.00 N ATOM 425 CA CYS A 35 5.716 -6.748 0.679 1.00 0.00 C ATOM 426 C CYS A 35 6.382 -7.978 0.071 1.00 0.00 C ATOM 427 O CYS A 35 7.361 -8.495 0.608 1.00 0.00 O ATOM 428 CB CYS A 35 4.530 -7.171 1.547 1.00 0.00 C ATOM 429 SG CYS A 35 3.525 -8.493 0.829 1.00 0.00 S ATOM 0 H CYS A 35 4.284 -5.884 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 35 6.447 -6.233 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.902 -7.498 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.896 -6.303 1.725 1.00 0.00 H new ATOM 0 HG CYS A 35 3.270 -8.217 -0.416 1.00 0.00 H new ATOM 435 N ARG A 36 5.843 -8.442 -1.051 1.00 0.00 N ATOM 436 CA ARG A 36 6.383 -9.614 -1.731 1.00 0.00 C ATOM 437 C ARG A 36 7.865 -9.428 -2.039 1.00 0.00 C ATOM 438 O ARG A 36 8.689 -10.283 -1.717 1.00 0.00 O ATOM 439 CB ARG A 36 5.611 -9.880 -3.025 1.00 0.00 C ATOM 440 CG ARG A 36 4.323 -10.659 -2.816 1.00 0.00 C ATOM 441 CD ARG A 36 4.584 -12.154 -2.726 1.00 0.00 C ATOM 442 NE ARG A 36 3.396 -12.938 -3.052 1.00 0.00 N ATOM 443 CZ ARG A 36 3.260 -14.226 -2.756 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.234 -14.871 -2.129 1.00 0.00 N ATOM 445 NH2 ARG A 36 2.149 -14.871 -3.086 1.00 0.00 N ATOM 0 H ARG A 36 5.033 -8.025 -1.509 1.00 0.00 H new ATOM 0 HA ARG A 36 6.272 -10.472 -1.067 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.377 -8.928 -3.501 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.251 -10.431 -3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.835 -10.318 -1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.637 -10.457 -3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.393 -12.422 -3.406 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.918 -12.404 -1.719 1.00 0.00 H new ATOM 0 HE ARG A 36 2.628 -12.471 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.090 -14.378 -1.873 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.128 -15.860 -1.903 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.397 -14.378 -3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.046 -15.860 -2.858 1.00 0.00 H new ATOM 459 N ALA A 37 8.198 -8.304 -2.667 1.00 0.00 N ATOM 460 CA ALA A 37 9.580 -8.005 -3.017 1.00 0.00 C ATOM 461 C ALA A 37 10.336 -7.427 -1.826 1.00 0.00 C ATOM 462 O ALA A 37 11.515 -7.721 -1.624 1.00 0.00 O ATOM 463 CB ALA A 37 9.630 -7.042 -4.194 1.00 0.00 C ATOM 0 H ALA A 37 7.528 -7.586 -2.943 1.00 0.00 H new ATOM 0 HA ALA A 37 10.066 -8.938 -3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.669 -6.827 -4.445 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.135 -7.493 -5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.122 -6.115 -3.928 1.00 0.00 H new ATOM 469 N ARG A 38 9.651 -6.602 -1.040 1.00 0.00 N ATOM 470 CA ARG A 38 10.259 -5.981 0.130 1.00 0.00 C ATOM 471 C ARG A 38 9.476 -6.322 1.395 1.00 0.00 C ATOM 472 O ARG A 38 8.623 -5.561 1.851 1.00 0.00 O ATOM 473 CB ARG A 38 10.325 -4.463 -0.048 1.00 0.00 C ATOM 474 CG ARG A 38 10.461 -4.025 -1.497 1.00 0.00 C ATOM 475 CD ARG A 38 10.402 -2.512 -1.629 1.00 0.00 C ATOM 476 NE ARG A 38 11.632 -1.874 -1.170 1.00 0.00 N ATOM 477 CZ ARG A 38 11.874 -1.572 0.101 1.00 0.00 C ATOM 478 NH1 ARG A 38 10.973 -1.850 1.034 1.00 0.00 N ATOM 479 NH2 ARG A 38 13.018 -0.992 0.441 1.00 0.00 N ATOM 0 H ARG A 38 8.675 -6.349 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 38 11.271 -6.372 0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.425 -4.017 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.170 -4.075 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.405 -4.390 -1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.665 -4.474 -2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.223 -2.246 -2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.559 -2.131 -1.053 1.00 0.00 H new ATOM 0 HE ARG A 38 12.345 -1.648 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.093 -2.296 0.776 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.160 -1.618 2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.713 -0.777 -0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.202 -0.761 1.417 1.00 0.00 H new ATOM 493 N PRO A 39 9.772 -7.495 1.976 1.00 0.00 N ATOM 494 CA PRO A 39 9.107 -7.963 3.196 1.00 0.00 C ATOM 495 C PRO A 39 9.500 -7.145 4.421 1.00 0.00 C ATOM 496 O PRO A 39 8.903 -7.282 5.489 1.00 0.00 O ATOM 497 CB PRO A 39 9.599 -9.406 3.336 1.00 0.00 C ATOM 498 CG PRO A 39 10.906 -9.432 2.621 1.00 0.00 C ATOM 499 CD PRO A 39 10.778 -8.453 1.487 1.00 0.00 C ATOM 0 HA PRO A 39 8.023 -7.872 3.130 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.715 -9.685 4.383 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.893 -10.110 2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.721 -9.152 3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.128 -10.432 2.250 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.727 -7.963 1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.454 -8.942 0.568 1.00 0.00 H new ATOM 507 N HIS A 40 10.508 -6.294 4.260 1.00 0.00 N ATOM 508 CA HIS A 40 10.980 -5.452 5.354 1.00 0.00 C ATOM 509 C HIS A 40 10.154 -4.173 5.451 1.00 0.00 C ATOM 510 O HIS A 40 10.667 -3.118 5.824 1.00 0.00 O ATOM 511 CB HIS A 40 12.457 -5.106 5.159 1.00 0.00 C ATOM 512 CG HIS A 40 13.352 -6.306 5.112 1.00 0.00 C ATOM 513 ND1 HIS A 40 13.772 -6.976 6.242 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.906 -6.957 4.063 1.00 0.00 C ATOM 515 CE1 HIS A 40 14.547 -7.986 5.890 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.645 -7.997 4.573 1.00 0.00 N ATOM 0 H HIS A 40 11.014 -6.169 3.383 1.00 0.00 H new ATOM 0 HA HIS A 40 10.865 -6.009 6.284 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.570 -4.542 4.233 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.779 -4.454 5.971 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.789 -6.706 3.019 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.020 -8.684 6.565 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.182 -8.668 4.024 1.00 0.00 H new ATOM 524 N SER A 41 8.873 -4.275 5.112 1.00 0.00 N ATOM 525 CA SER A 41 7.977 -3.125 5.156 1.00 0.00 C ATOM 526 C SER A 41 7.290 -3.024 6.514 1.00 0.00 C ATOM 527 O SER A 41 6.908 -4.034 7.106 1.00 0.00 O ATOM 528 CB SER A 41 6.928 -3.226 4.047 1.00 0.00 C ATOM 529 OG SER A 41 6.382 -4.531 3.979 1.00 0.00 O ATOM 0 H SER A 41 8.432 -5.142 4.804 1.00 0.00 H new ATOM 0 HA SER A 41 8.573 -2.225 5.002 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.132 -2.504 4.229 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.380 -2.967 3.090 1.00 0.00 H new ATOM 0 HG SER A 41 6.902 -5.071 3.348 1.00 0.00 H new ATOM 535 N ASP A 42 7.135 -1.799 7.003 1.00 0.00 N ATOM 536 CA ASP A 42 6.493 -1.564 8.290 1.00 0.00 C ATOM 537 C ASP A 42 4.980 -1.447 8.130 1.00 0.00 C ATOM 538 O ASP A 42 4.220 -1.803 9.031 1.00 0.00 O ATOM 539 CB ASP A 42 7.048 -0.295 8.938 1.00 0.00 C ATOM 540 CG ASP A 42 8.331 -0.550 9.706 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.356 -1.497 10.520 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.309 0.195 9.491 1.00 0.00 O ATOM 0 H ASP A 42 7.446 -0.952 6.527 1.00 0.00 H new ATOM 0 HA ASP A 42 6.708 -2.416 8.935 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.232 0.453 8.166 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.300 0.121 9.613 1.00 0.00 H new ATOM 547 N PHE A 43 4.549 -0.946 6.977 1.00 0.00 N ATOM 548 CA PHE A 43 3.127 -0.780 6.699 1.00 0.00 C ATOM 549 C PHE A 43 2.431 -2.134 6.599 1.00 0.00 C ATOM 550 O PHE A 43 1.225 -2.242 6.820 1.00 0.00 O ATOM 551 CB PHE A 43 2.928 0.006 5.402 1.00 0.00 C ATOM 552 CG PHE A 43 3.901 -0.366 4.320 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.716 -1.515 3.568 1.00 0.00 C ATOM 554 CD2 PHE A 43 5.002 0.434 4.055 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.610 -1.860 2.572 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.898 0.094 3.060 1.00 0.00 C ATOM 557 CZ PHE A 43 5.703 -1.054 2.318 1.00 0.00 C ATOM 0 H PHE A 43 5.164 -0.648 6.220 1.00 0.00 H new ATOM 0 HA PHE A 43 2.683 -0.223 7.524 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.913 -0.158 5.039 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.022 1.071 5.614 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.863 -2.148 3.762 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.161 1.333 4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.454 -2.758 1.993 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.751 0.726 2.862 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.403 -1.321 1.541 1.00 0.00 H new ATOM 567 N CYS A 44 3.200 -3.164 6.263 1.00 0.00 N ATOM 568 CA CYS A 44 2.659 -4.512 6.131 1.00 0.00 C ATOM 569 C CYS A 44 3.024 -5.365 7.341 1.00 0.00 C ATOM 570 O CYS A 44 2.323 -6.322 7.674 1.00 0.00 O ATOM 571 CB CYS A 44 3.178 -5.170 4.852 1.00 0.00 C ATOM 572 SG CYS A 44 2.216 -4.771 3.374 1.00 0.00 S ATOM 0 H CYS A 44 4.200 -3.091 6.077 1.00 0.00 H new ATOM 0 HA CYS A 44 1.573 -4.437 6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.212 -4.864 4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.183 -6.251 4.989 1.00 0.00 H new ATOM 0 HG CYS A 44 2.761 -3.763 2.760 1.00 0.00 H new ATOM 578 N LEU A 45 4.127 -5.015 7.994 1.00 0.00 N ATOM 579 CA LEU A 45 4.587 -5.750 9.167 1.00 0.00 C ATOM 580 C LEU A 45 3.745 -5.406 10.391 1.00 0.00 C ATOM 581 O LEU A 45 3.195 -6.289 11.048 1.00 0.00 O ATOM 582 CB LEU A 45 6.059 -5.439 9.443 1.00 0.00 C ATOM 583 CG LEU A 45 6.633 -6.003 10.743 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.786 -7.513 10.647 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.968 -5.349 11.066 1.00 0.00 C ATOM 0 H LEU A 45 4.719 -4.227 7.731 1.00 0.00 H new ATOM 0 HA LEU A 45 4.479 -6.815 8.963 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.652 -5.821 8.612 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.185 -4.356 9.454 1.00 0.00 H new ATOM 0 HG LEU A 45 5.938 -5.779 11.552 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.196 -7.897 11.581 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.812 -7.967 10.464 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.460 -7.759 9.827 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.361 -5.763 11.995 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.672 -5.541 10.257 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.829 -4.274 11.179 1.00 0.00 H new ATOM 597 N GLY A 46 3.646 -4.114 10.691 1.00 0.00 N ATOM 598 CA GLY A 46 2.867 -3.675 11.834 1.00 0.00 C ATOM 599 C GLY A 46 1.382 -3.917 11.651 1.00 0.00 C ATOM 600 O GLY A 46 0.640 -4.030 12.627 1.00 0.00 O ATOM 0 H GLY A 46 4.092 -3.364 10.163 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.210 -4.199 12.726 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.041 -2.612 12.002 1.00 0.00 H new ATOM 604 N CYS A 47 0.947 -3.994 10.398 1.00 0.00 N ATOM 605 CA CYS A 47 -0.461 -4.221 10.090 1.00 0.00 C ATOM 606 C CYS A 47 -0.771 -5.714 10.033 1.00 0.00 C ATOM 607 O CYS A 47 -0.766 -6.318 8.961 1.00 0.00 O ATOM 608 CB CYS A 47 -0.826 -3.561 8.760 1.00 0.00 C ATOM 609 SG CYS A 47 -1.356 -1.839 8.912 1.00 0.00 S ATOM 0 H CYS A 47 1.548 -3.903 9.579 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.058 -3.774 10.885 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.036 -3.607 8.095 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.623 -4.135 8.288 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.641 -1.367 7.735 1.00 0.00 H new ATOM 615 N ALA A 48 -1.038 -6.302 11.195 1.00 0.00 N ATOM 616 CA ALA A 48 -1.351 -7.723 11.277 1.00 0.00 C ATOM 617 C ALA A 48 -1.857 -8.094 12.667 1.00 0.00 C ATOM 618 O ALA A 48 -1.197 -7.824 13.670 1.00 0.00 O ATOM 619 CB ALA A 48 -0.127 -8.554 10.919 1.00 0.00 C ATOM 0 H ALA A 48 -1.044 -5.816 12.092 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.144 -7.938 10.561 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.375 -9.613 10.984 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.189 -8.317 9.903 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.682 -8.327 11.613 1.00 0.00 H new ATOM 625 N ALA A 49 -3.031 -8.714 12.718 1.00 0.00 N ATOM 626 CA ALA A 49 -3.625 -9.123 13.985 1.00 0.00 C ATOM 627 C ALA A 49 -4.333 -10.467 13.851 1.00 0.00 C ATOM 628 O ALA A 49 -5.137 -10.667 12.941 1.00 0.00 O ATOM 629 CB ALA A 49 -4.594 -8.060 14.481 1.00 0.00 C ATOM 0 H ALA A 49 -3.590 -8.944 11.896 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.823 -9.236 14.714 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -5.030 -8.379 15.428 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.061 -7.120 14.625 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.386 -7.919 13.746 1.00 0.00 H new ATOM 635 N ALA A 50 -4.029 -11.384 14.762 1.00 0.00 N ATOM 636 CA ALA A 50 -4.637 -12.709 14.746 1.00 0.00 C ATOM 637 C ALA A 50 -6.115 -12.638 15.116 1.00 0.00 C ATOM 638 O ALA A 50 -6.468 -12.243 16.228 1.00 0.00 O ATOM 639 CB ALA A 50 -3.898 -13.641 15.694 1.00 0.00 C ATOM 0 H ALA A 50 -3.365 -11.234 15.521 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.561 -13.105 13.733 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.363 -14.627 15.671 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.856 -13.724 15.384 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.944 -13.241 16.707 1.00 0.00 H new TER 645 ALA A 50