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 21 SER OG : rot 153:sc= 0.846 USER MOD Set 1.2: A 44 CYS SG : rot 81:sc= 0.599 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 17:sc= 0.284 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 9 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.9) USER MOD Single : A 13 THR OG1 : rot 4:sc= 0.443 USER MOD Single : A 16 CYS SG : rot 30:sc= 0.221 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.418 USER MOD Single : A 23 SER OG : rot -170:sc= -0.812 USER MOD Single : A 28 LYS NZ :NH3+ -111:sc= -1.1 (180deg=-3.06!) USER MOD Single : A 29 CYS SG : rot 30:sc= -0.41 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= -4.87! USER MOD Single : A 34 SER OG : rot 116:sc= 1.66 USER MOD Single : A 35 CYS SG : rot -36:sc= 0.838 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 41 SER OG : rot -116:sc= 1.13 USER MOD Single : A 47 CYS SG : rot 119:sc= 0.0326 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.695 11.668 -19.878 1.00 0.00 N ATOM 2 CA GLY A 1 -20.677 11.299 -21.282 1.00 0.00 C ATOM 3 C GLY A 1 -19.786 12.205 -22.108 1.00 0.00 C ATOM 4 O GLY A 1 -20.153 13.340 -22.412 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.318 11.019 -19.356 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.731 11.609 -19.491 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.048 12.641 -19.779 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.333 10.269 -21.379 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.692 11.335 -21.677 1.00 0.00 H new ATOM 8 N SER A 2 -18.609 11.704 -22.471 1.00 0.00 N ATOM 9 CA SER A 2 -17.660 12.478 -23.263 1.00 0.00 C ATOM 10 C SER A 2 -16.817 11.564 -24.147 1.00 0.00 C ATOM 11 O SER A 2 -16.076 10.715 -23.652 1.00 0.00 O ATOM 12 CB SER A 2 -16.751 13.301 -22.347 1.00 0.00 C ATOM 13 OG SER A 2 -17.417 14.460 -21.876 1.00 0.00 O ATOM 0 H SER A 2 -18.290 10.766 -22.229 1.00 0.00 H new ATOM 0 HA SER A 2 -18.226 13.154 -23.904 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.433 12.691 -21.501 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.850 13.590 -22.888 1.00 0.00 H new ATOM 0 HG SER A 2 -18.382 14.361 -22.013 1.00 0.00 H new ATOM 19 N SER A 3 -16.937 11.746 -25.458 1.00 0.00 N ATOM 20 CA SER A 3 -16.189 10.935 -26.413 1.00 0.00 C ATOM 21 C SER A 3 -14.694 10.986 -26.115 1.00 0.00 C ATOM 22 O SER A 3 -14.075 12.048 -26.166 1.00 0.00 O ATOM 23 CB SER A 3 -16.453 11.418 -27.840 1.00 0.00 C ATOM 24 OG SER A 3 -17.778 11.116 -28.244 1.00 0.00 O ATOM 0 H SER A 3 -17.544 12.447 -25.883 1.00 0.00 H new ATOM 0 HA SER A 3 -16.525 9.903 -26.318 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.288 12.494 -27.900 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.745 10.948 -28.523 1.00 0.00 H new ATOM 0 HG SER A 3 -17.922 11.436 -29.159 1.00 0.00 H new ATOM 30 N GLY A 4 -14.119 9.828 -25.804 1.00 0.00 N ATOM 31 CA GLY A 4 -12.701 9.762 -25.502 1.00 0.00 C ATOM 32 C GLY A 4 -12.412 9.961 -24.027 1.00 0.00 C ATOM 33 O GLY A 4 -12.543 11.069 -23.507 1.00 0.00 O ATOM 0 H GLY A 4 -14.610 8.935 -25.756 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.310 8.795 -25.818 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.174 10.523 -26.078 1.00 0.00 H new ATOM 37 N SER A 5 -12.020 8.886 -23.352 1.00 0.00 N ATOM 38 CA SER A 5 -11.717 8.946 -21.927 1.00 0.00 C ATOM 39 C SER A 5 -10.745 10.083 -21.626 1.00 0.00 C ATOM 40 O SER A 5 -11.063 11.004 -20.874 1.00 0.00 O ATOM 41 CB SER A 5 -11.127 7.617 -21.452 1.00 0.00 C ATOM 42 OG SER A 5 -12.109 6.595 -21.451 1.00 0.00 O ATOM 0 H SER A 5 -11.905 7.962 -23.769 1.00 0.00 H new ATOM 0 HA SER A 5 -12.647 9.134 -21.391 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.300 7.330 -22.101 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.719 7.735 -20.448 1.00 0.00 H new ATOM 0 HG SER A 5 -11.707 5.755 -21.145 1.00 0.00 H new ATOM 48 N SER A 6 -9.558 10.011 -22.220 1.00 0.00 N ATOM 49 CA SER A 6 -8.536 11.031 -22.013 1.00 0.00 C ATOM 50 C SER A 6 -8.348 11.318 -20.527 1.00 0.00 C ATOM 51 O SER A 6 -8.080 12.451 -20.131 1.00 0.00 O ATOM 52 CB SER A 6 -8.915 12.318 -22.748 1.00 0.00 C ATOM 53 OG SER A 6 -8.623 12.220 -24.132 1.00 0.00 O ATOM 0 H SER A 6 -9.280 9.257 -22.848 1.00 0.00 H new ATOM 0 HA SER A 6 -7.595 10.654 -22.414 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.977 12.520 -22.611 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.373 13.160 -22.317 1.00 0.00 H new ATOM 0 HG SER A 6 -8.876 13.054 -24.580 1.00 0.00 H new ATOM 59 N GLY A 7 -8.491 10.280 -19.707 1.00 0.00 N ATOM 60 CA GLY A 7 -8.333 10.440 -18.273 1.00 0.00 C ATOM 61 C GLY A 7 -8.111 9.119 -17.564 1.00 0.00 C ATOM 62 O GLY A 7 -7.768 8.120 -18.193 1.00 0.00 O ATOM 0 H GLY A 7 -8.713 9.332 -20.010 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.490 11.101 -18.075 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.220 10.924 -17.864 1.00 0.00 H new ATOM 66 N GLU A 8 -8.307 9.116 -16.249 1.00 0.00 N ATOM 67 CA GLU A 8 -8.123 7.907 -15.453 1.00 0.00 C ATOM 68 C GLU A 8 -8.794 8.047 -14.090 1.00 0.00 C ATOM 69 O GLU A 8 -8.499 8.971 -13.333 1.00 0.00 O ATOM 70 CB GLU A 8 -6.633 7.611 -15.273 1.00 0.00 C ATOM 71 CG GLU A 8 -5.879 8.708 -14.540 1.00 0.00 C ATOM 72 CD GLU A 8 -4.403 8.396 -14.382 1.00 0.00 C ATOM 73 OE1 GLU A 8 -4.080 7.312 -13.852 1.00 0.00 O ATOM 74 OE2 GLU A 8 -3.572 9.234 -14.788 1.00 0.00 O ATOM 0 H GLU A 8 -8.593 9.935 -15.713 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.589 7.077 -15.984 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.521 6.676 -14.725 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.180 7.462 -16.253 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.992 9.647 -15.083 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.323 8.854 -13.555 1.00 0.00 H new ATOM 81 N GLN A 9 -9.698 7.121 -13.785 1.00 0.00 N ATOM 82 CA GLN A 9 -10.412 7.141 -12.513 1.00 0.00 C ATOM 83 C GLN A 9 -9.464 6.863 -11.352 1.00 0.00 C ATOM 84 O GLN A 9 -9.299 5.718 -10.933 1.00 0.00 O ATOM 85 CB GLN A 9 -11.542 6.110 -12.523 1.00 0.00 C ATOM 86 CG GLN A 9 -12.519 6.268 -11.369 1.00 0.00 C ATOM 87 CD GLN A 9 -12.948 7.707 -11.160 1.00 0.00 C ATOM 88 OE1 GLN A 9 -13.177 8.444 -12.119 1.00 0.00 O ATOM 89 NE2 GLN A 9 -13.059 8.115 -9.901 1.00 0.00 N ATOM 0 H GLN A 9 -9.953 6.349 -14.400 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.838 8.135 -12.379 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.087 6.190 -13.463 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.110 5.110 -12.489 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.400 5.654 -11.557 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.059 5.894 -10.455 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.859 7.470 -9.136 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.344 9.073 -9.699 1.00 0.00 H new ATOM 98 N ALA A 10 -8.842 7.919 -10.836 1.00 0.00 N ATOM 99 CA ALA A 10 -7.911 7.788 -9.722 1.00 0.00 C ATOM 100 C ALA A 10 -8.518 6.960 -8.594 1.00 0.00 C ATOM 101 O ALA A 10 -9.724 6.986 -8.352 1.00 0.00 O ATOM 102 CB ALA A 10 -7.504 9.162 -9.211 1.00 0.00 C ATOM 0 H ALA A 10 -8.966 8.874 -11.172 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.023 7.268 -10.081 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.809 9.050 -8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.022 9.721 -10.014 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.389 9.702 -8.874 1.00 0.00 H new ATOM 108 N PRO A 11 -7.663 6.205 -7.888 1.00 0.00 N ATOM 109 CA PRO A 11 -8.093 5.355 -6.774 1.00 0.00 C ATOM 110 C PRO A 11 -8.532 6.167 -5.560 1.00 0.00 C ATOM 111 O PRO A 11 -9.012 5.614 -4.572 1.00 0.00 O ATOM 112 CB PRO A 11 -6.839 4.539 -6.446 1.00 0.00 C ATOM 113 CG PRO A 11 -5.705 5.384 -6.915 1.00 0.00 C ATOM 114 CD PRO A 11 -6.211 6.125 -8.122 1.00 0.00 C ATOM 0 HA PRO A 11 -8.958 4.746 -7.037 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.767 4.336 -5.377 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.850 3.574 -6.953 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.387 6.077 -6.136 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.840 4.771 -7.168 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.762 7.115 -8.204 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.981 5.594 -9.046 1.00 0.00 H new ATOM 122 N GLY A 12 -8.365 7.483 -5.643 1.00 0.00 N ATOM 123 CA GLY A 12 -8.750 8.350 -4.545 1.00 0.00 C ATOM 124 C GLY A 12 -10.167 8.092 -4.072 1.00 0.00 C ATOM 125 O GLY A 12 -10.882 7.269 -4.645 1.00 0.00 O ATOM 0 H GLY A 12 -7.970 7.964 -6.451 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.061 8.206 -3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.658 9.390 -4.858 1.00 0.00 H new ATOM 129 N THR A 13 -10.576 8.797 -3.021 1.00 0.00 N ATOM 130 CA THR A 13 -11.916 8.638 -2.469 1.00 0.00 C ATOM 131 C THR A 13 -12.245 7.168 -2.238 1.00 0.00 C ATOM 132 O THR A 13 -13.368 6.727 -2.481 1.00 0.00 O ATOM 133 CB THR A 13 -12.982 9.251 -3.397 1.00 0.00 C ATOM 134 OG1 THR A 13 -13.056 8.506 -4.617 1.00 0.00 O ATOM 135 CG2 THR A 13 -12.661 10.706 -3.703 1.00 0.00 C ATOM 0 H THR A 13 -9.998 9.483 -2.535 1.00 0.00 H new ATOM 0 HA THR A 13 -11.929 9.165 -1.515 1.00 0.00 H new ATOM 0 HB THR A 13 -13.944 9.208 -2.887 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.458 7.731 -4.564 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.427 11.117 -4.360 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.635 11.276 -2.774 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.690 10.769 -4.195 1.00 0.00 H new ATOM 143 N ALA A 14 -11.258 6.413 -1.766 1.00 0.00 N ATOM 144 CA ALA A 14 -11.444 4.992 -1.499 1.00 0.00 C ATOM 145 C ALA A 14 -10.311 4.442 -0.638 1.00 0.00 C ATOM 146 O ALA A 14 -9.213 4.997 -0.586 1.00 0.00 O ATOM 147 CB ALA A 14 -11.539 4.218 -2.805 1.00 0.00 C ATOM 0 H ALA A 14 -10.322 6.762 -1.561 1.00 0.00 H new ATOM 0 HA ALA A 14 -12.377 4.870 -0.948 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.678 3.158 -2.591 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.386 4.585 -3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -10.621 4.355 -3.377 1.00 0.00 H new ATOM 153 N PRO A 15 -10.582 3.327 0.056 1.00 0.00 N ATOM 154 CA PRO A 15 -9.598 2.678 0.928 1.00 0.00 C ATOM 155 C PRO A 15 -8.464 2.031 0.141 1.00 0.00 C ATOM 156 O PRO A 15 -8.420 2.115 -1.087 1.00 0.00 O ATOM 157 CB PRO A 15 -10.419 1.612 1.657 1.00 0.00 C ATOM 158 CG PRO A 15 -11.558 1.319 0.742 1.00 0.00 C ATOM 159 CD PRO A 15 -11.870 2.612 0.042 1.00 0.00 C ATOM 0 HA PRO A 15 -9.111 3.390 1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.826 0.718 1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.770 1.975 2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.293 0.542 0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.423 0.958 1.299 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.225 2.443 -0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -12.647 3.173 0.562 1.00 0.00 H new ATOM 167 N CYS A 16 -7.548 1.385 0.854 1.00 0.00 N ATOM 168 CA CYS A 16 -6.413 0.723 0.222 1.00 0.00 C ATOM 169 C CYS A 16 -6.882 -0.272 -0.834 1.00 0.00 C ATOM 170 O CYS A 16 -7.688 -1.158 -0.551 1.00 0.00 O ATOM 171 CB CYS A 16 -5.563 0.007 1.273 1.00 0.00 C ATOM 172 SG CYS A 16 -6.447 -1.280 2.184 1.00 0.00 S ATOM 0 H CYS A 16 -7.569 1.306 1.871 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.807 1.485 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.698 -0.439 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.184 0.743 1.981 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.367 -1.795 1.424 1.00 0.00 H new ATOM 178 N SER A 17 -6.374 -0.118 -2.053 1.00 0.00 N ATOM 179 CA SER A 17 -6.746 -0.999 -3.153 1.00 0.00 C ATOM 180 C SER A 17 -6.582 -2.463 -2.755 1.00 0.00 C ATOM 181 O SER A 17 -6.003 -2.774 -1.714 1.00 0.00 O ATOM 182 CB SER A 17 -5.894 -0.696 -4.387 1.00 0.00 C ATOM 183 OG SER A 17 -5.960 0.678 -4.727 1.00 0.00 O ATOM 0 H SER A 17 -5.704 0.609 -2.303 1.00 0.00 H new ATOM 0 HA SER A 17 -7.795 -0.820 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.858 -0.977 -4.196 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.238 -1.299 -5.227 1.00 0.00 H new ATOM 0 HG SER A 17 -5.406 0.846 -5.518 1.00 0.00 H new ATOM 189 N ARG A 18 -7.096 -3.358 -3.592 1.00 0.00 N ATOM 190 CA ARG A 18 -7.009 -4.789 -3.329 1.00 0.00 C ATOM 191 C ARG A 18 -5.560 -5.215 -3.113 1.00 0.00 C ATOM 192 O ARG A 18 -4.666 -4.811 -3.857 1.00 0.00 O ATOM 193 CB ARG A 18 -7.617 -5.581 -4.488 1.00 0.00 C ATOM 194 CG ARG A 18 -7.722 -7.073 -4.217 1.00 0.00 C ATOM 195 CD ARG A 18 -8.455 -7.793 -5.339 1.00 0.00 C ATOM 196 NE ARG A 18 -9.904 -7.746 -5.164 1.00 0.00 N ATOM 197 CZ ARG A 18 -10.753 -8.485 -5.870 1.00 0.00 C ATOM 198 NH1 ARG A 18 -10.300 -9.322 -6.793 1.00 0.00 N ATOM 199 NH2 ARG A 18 -12.058 -8.387 -5.653 1.00 0.00 N ATOM 0 H ARG A 18 -7.577 -3.117 -4.458 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.571 -5.000 -2.420 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.611 -5.189 -4.703 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.012 -5.424 -5.381 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.723 -7.495 -4.104 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.245 -7.237 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.190 -7.340 -6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.128 -8.832 -5.378 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.285 -7.112 -4.462 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.297 -9.400 -6.963 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.954 -9.888 -7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.410 -7.744 -4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.709 -8.955 -6.195 1.00 0.00 H new ATOM 213 N GLY A 19 -5.334 -6.034 -2.090 1.00 0.00 N ATOM 214 CA GLY A 19 -3.992 -6.500 -1.795 1.00 0.00 C ATOM 215 C GLY A 19 -3.027 -5.360 -1.534 1.00 0.00 C ATOM 216 O GLY A 19 -1.994 -5.249 -2.194 1.00 0.00 O ATOM 0 H GLY A 19 -6.057 -6.383 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.021 -7.154 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.626 -7.098 -2.630 1.00 0.00 H new ATOM 220 N SER A 20 -3.364 -4.510 -0.569 1.00 0.00 N ATOM 221 CA SER A 20 -2.522 -3.370 -0.226 1.00 0.00 C ATOM 222 C SER A 20 -2.546 -3.109 1.277 1.00 0.00 C ATOM 223 O SER A 20 -3.443 -3.570 1.983 1.00 0.00 O ATOM 224 CB SER A 20 -2.986 -2.122 -0.980 1.00 0.00 C ATOM 225 OG SER A 20 -2.832 -2.284 -2.379 1.00 0.00 O ATOM 0 H SER A 20 -4.214 -4.589 -0.011 1.00 0.00 H new ATOM 0 HA SER A 20 -1.499 -3.604 -0.520 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.032 -1.921 -0.747 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.413 -1.257 -0.646 1.00 0.00 H new ATOM 0 HG SER A 20 -3.137 -1.473 -2.838 1.00 0.00 H new ATOM 231 N SER A 21 -1.554 -2.367 1.758 1.00 0.00 N ATOM 232 CA SER A 21 -1.458 -2.047 3.178 1.00 0.00 C ATOM 233 C SER A 21 -1.196 -0.559 3.383 1.00 0.00 C ATOM 234 O SER A 21 -0.329 0.025 2.732 1.00 0.00 O ATOM 235 CB SER A 21 -0.346 -2.868 3.833 1.00 0.00 C ATOM 236 OG SER A 21 -0.575 -4.257 3.674 1.00 0.00 O ATOM 0 H SER A 21 -0.805 -1.976 1.186 1.00 0.00 H new ATOM 0 HA SER A 21 -2.409 -2.298 3.647 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.615 -2.602 3.392 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.288 -2.625 4.894 1.00 0.00 H new ATOM 0 HG SER A 21 0.281 -4.734 3.691 1.00 0.00 H new ATOM 242 N TRP A 22 -1.950 0.049 4.291 1.00 0.00 N ATOM 243 CA TRP A 22 -1.800 1.470 4.583 1.00 0.00 C ATOM 244 C TRP A 22 -0.434 1.758 5.196 1.00 0.00 C ATOM 245 O TRP A 22 0.049 1.005 6.041 1.00 0.00 O ATOM 246 CB TRP A 22 -2.907 1.937 5.529 1.00 0.00 C ATOM 247 CG TRP A 22 -2.820 3.394 5.871 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.634 3.935 7.111 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.919 4.495 4.962 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.610 5.306 7.027 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.782 5.675 5.719 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.107 4.599 3.581 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.829 6.940 5.141 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.154 5.856 3.008 1.00 0.00 C ATOM 255 CH2 TRP A 22 -3.015 7.013 3.787 1.00 0.00 C ATOM 0 H TRP A 22 -2.672 -0.420 4.838 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.879 2.019 3.645 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.875 1.736 5.071 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.861 1.352 6.448 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.522 3.368 8.024 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.484 5.946 7.812 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.214 3.713 2.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.722 7.833 5.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.300 5.948 1.942 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.055 7.981 3.309 1.00 0.00 H new ATOM 266 N SER A 23 0.184 2.854 4.766 1.00 0.00 N ATOM 267 CA SER A 23 1.496 3.239 5.271 1.00 0.00 C ATOM 268 C SER A 23 1.464 4.654 5.843 1.00 0.00 C ATOM 269 O SER A 23 1.507 5.635 5.102 1.00 0.00 O ATOM 270 CB SER A 23 2.541 3.151 4.157 1.00 0.00 C ATOM 271 OG SER A 23 3.825 2.862 4.684 1.00 0.00 O ATOM 0 H SER A 23 -0.203 3.490 4.069 1.00 0.00 H new ATOM 0 HA SER A 23 1.768 2.548 6.069 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.254 2.377 3.445 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.573 4.093 3.609 1.00 0.00 H new ATOM 0 HG SER A 23 4.499 2.966 3.980 1.00 0.00 H new ATOM 277 N ALA A 24 1.390 4.749 7.166 1.00 0.00 N ATOM 278 CA ALA A 24 1.354 6.042 7.838 1.00 0.00 C ATOM 279 C ALA A 24 2.592 6.867 7.506 1.00 0.00 C ATOM 280 O ALA A 24 2.503 8.074 7.277 1.00 0.00 O ATOM 281 CB ALA A 24 1.233 5.851 9.343 1.00 0.00 C ATOM 0 H ALA A 24 1.354 3.946 7.794 1.00 0.00 H new ATOM 0 HA ALA A 24 0.480 6.586 7.480 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.207 6.825 9.832 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.316 5.307 9.568 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.090 5.284 9.708 1.00 0.00 H new ATOM 287 N ASP A 25 3.747 6.210 7.482 1.00 0.00 N ATOM 288 CA ASP A 25 5.004 6.884 7.178 1.00 0.00 C ATOM 289 C ASP A 25 4.915 7.624 5.846 1.00 0.00 C ATOM 290 O ASP A 25 5.385 8.755 5.720 1.00 0.00 O ATOM 291 CB ASP A 25 6.152 5.874 7.139 1.00 0.00 C ATOM 292 CG ASP A 25 6.500 5.340 8.514 1.00 0.00 C ATOM 293 OD1 ASP A 25 5.613 5.343 9.394 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.659 4.919 8.710 1.00 0.00 O ATOM 0 H ASP A 25 3.839 5.212 7.669 1.00 0.00 H new ATOM 0 HA ASP A 25 5.198 7.612 7.966 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.879 5.043 6.488 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.032 6.346 6.702 1.00 0.00 H new ATOM 299 N LEU A 26 4.310 6.978 4.856 1.00 0.00 N ATOM 300 CA LEU A 26 4.161 7.574 3.533 1.00 0.00 C ATOM 301 C LEU A 26 2.737 8.077 3.320 1.00 0.00 C ATOM 302 O LEU A 26 2.359 8.452 2.210 1.00 0.00 O ATOM 303 CB LEU A 26 4.521 6.555 2.449 1.00 0.00 C ATOM 304 CG LEU A 26 5.979 6.098 2.416 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.092 4.718 1.788 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.835 7.102 1.657 1.00 0.00 C ATOM 0 H LEU A 26 3.915 6.042 4.944 1.00 0.00 H new ATOM 0 HA LEU A 26 4.841 8.423 3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.889 5.677 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.274 6.984 1.478 1.00 0.00 H new ATOM 0 HG LEU A 26 6.344 6.039 3.441 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.137 4.409 1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.511 4.004 2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.709 4.750 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.870 6.761 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.469 7.192 0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.780 8.073 2.149 1.00 0.00 H new ATOM 318 N ASP A 27 1.952 8.085 4.392 1.00 0.00 N ATOM 319 CA ASP A 27 0.570 8.546 4.324 1.00 0.00 C ATOM 320 C ASP A 27 -0.118 8.019 3.068 1.00 0.00 C ATOM 321 O ASP A 27 -0.932 8.710 2.456 1.00 0.00 O ATOM 322 CB ASP A 27 0.518 10.075 4.345 1.00 0.00 C ATOM 323 CG ASP A 27 -0.774 10.602 4.938 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.052 10.300 6.117 1.00 0.00 O ATOM 325 OD2 ASP A 27 -1.507 11.316 4.222 1.00 0.00 O ATOM 0 H ASP A 27 2.249 7.778 5.318 1.00 0.00 H new ATOM 0 HA ASP A 27 0.041 8.160 5.195 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.361 10.456 4.921 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.629 10.453 3.329 1.00 0.00 H new ATOM 330 N LYS A 28 0.216 6.790 2.689 1.00 0.00 N ATOM 331 CA LYS A 28 -0.369 6.168 1.507 1.00 0.00 C ATOM 332 C LYS A 28 -0.327 4.647 1.614 1.00 0.00 C ATOM 333 O LYS A 28 0.471 4.091 2.370 1.00 0.00 O ATOM 334 CB LYS A 28 0.373 6.622 0.247 1.00 0.00 C ATOM 335 CG LYS A 28 1.782 6.066 0.138 1.00 0.00 C ATOM 336 CD LYS A 28 2.282 6.093 -1.297 1.00 0.00 C ATOM 337 CE LYS A 28 1.620 5.014 -2.139 1.00 0.00 C ATOM 338 NZ LYS A 28 0.365 5.500 -2.777 1.00 0.00 N ATOM 0 H LYS A 28 0.889 6.205 3.184 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.411 6.481 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.198 6.317 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.419 7.711 0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.454 6.648 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.800 5.042 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.082 7.071 -1.735 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.363 5.953 -1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.313 4.679 -2.910 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.398 4.150 -1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.452 5.022 -2.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.279 6.527 -2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.390 5.291 -3.795 1.00 0.00 H new ATOM 352 N CYS A 29 -1.188 3.981 0.853 1.00 0.00 N ATOM 353 CA CYS A 29 -1.248 2.524 0.863 1.00 0.00 C ATOM 354 C CYS A 29 -0.316 1.934 -0.191 1.00 0.00 C ATOM 355 O CYS A 29 -0.194 2.467 -1.294 1.00 0.00 O ATOM 356 CB CYS A 29 -2.681 2.050 0.617 1.00 0.00 C ATOM 357 SG CYS A 29 -3.413 2.678 -0.912 1.00 0.00 S ATOM 0 H CYS A 29 -1.854 4.426 0.222 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.922 2.178 1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.693 0.960 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.303 2.356 1.458 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.477 2.873 -1.793 1.00 0.00 H new ATOM 363 N MET A 30 0.340 0.832 0.156 1.00 0.00 N ATOM 364 CA MET A 30 1.261 0.170 -0.760 1.00 0.00 C ATOM 365 C MET A 30 0.652 -1.117 -1.308 1.00 0.00 C ATOM 366 O MET A 30 -0.100 -1.803 -0.615 1.00 0.00 O ATOM 367 CB MET A 30 2.583 -0.137 -0.055 1.00 0.00 C ATOM 368 CG MET A 30 3.245 1.087 0.556 1.00 0.00 C ATOM 369 SD MET A 30 3.529 2.397 -0.650 1.00 0.00 S ATOM 370 CE MET A 30 5.265 2.148 -1.018 1.00 0.00 C ATOM 0 H MET A 30 0.251 0.378 1.065 1.00 0.00 H new ATOM 0 HA MET A 30 1.451 0.845 -1.595 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.405 -0.873 0.729 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.269 -0.592 -0.769 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.619 1.470 1.362 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.196 0.796 1.002 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.591 2.885 -1.752 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.850 2.261 -0.105 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.411 1.146 -1.421 1.00 0.00 H new ATOM 380 N ASP A 31 0.981 -1.438 -2.554 1.00 0.00 N ATOM 381 CA ASP A 31 0.467 -2.643 -3.195 1.00 0.00 C ATOM 382 C ASP A 31 1.161 -3.887 -2.648 1.00 0.00 C ATOM 383 O ASP A 31 2.303 -3.822 -2.190 1.00 0.00 O ATOM 384 CB ASP A 31 0.658 -2.562 -4.710 1.00 0.00 C ATOM 385 CG ASP A 31 0.021 -3.730 -5.437 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.203 -3.683 -5.676 1.00 0.00 O ATOM 387 OD2 ASP A 31 0.747 -4.692 -5.766 1.00 0.00 O ATOM 0 H ASP A 31 1.602 -0.880 -3.141 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.598 -2.716 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.228 -1.630 -5.078 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.724 -2.533 -4.938 1.00 0.00 H new ATOM 392 N CYS A 32 0.464 -5.016 -2.698 1.00 0.00 N ATOM 393 CA CYS A 32 1.012 -6.275 -2.205 1.00 0.00 C ATOM 394 C CYS A 32 2.441 -6.476 -2.699 1.00 0.00 C ATOM 395 O CYS A 32 3.323 -6.865 -1.934 1.00 0.00 O ATOM 396 CB CYS A 32 0.136 -7.446 -2.653 1.00 0.00 C ATOM 397 SG CYS A 32 -1.202 -7.848 -1.504 1.00 0.00 S ATOM 0 H CYS A 32 -0.481 -5.086 -3.075 1.00 0.00 H new ATOM 0 HA CYS A 32 1.025 -6.236 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.294 -7.213 -3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.765 -8.327 -2.785 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.888 -8.849 -1.970 1.00 0.00 H new ATOM 403 N ALA A 33 2.661 -6.210 -3.982 1.00 0.00 N ATOM 404 CA ALA A 33 3.983 -6.360 -4.577 1.00 0.00 C ATOM 405 C ALA A 33 5.059 -5.745 -3.689 1.00 0.00 C ATOM 406 O ALA A 33 6.183 -6.243 -3.623 1.00 0.00 O ATOM 407 CB ALA A 33 4.014 -5.729 -5.962 1.00 0.00 C ATOM 0 H ALA A 33 1.941 -5.890 -4.629 1.00 0.00 H new ATOM 0 HA ALA A 33 4.192 -7.426 -4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.007 -5.849 -6.394 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.279 -6.218 -6.601 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.778 -4.668 -5.884 1.00 0.00 H new ATOM 413 N SER A 34 4.708 -4.658 -3.009 1.00 0.00 N ATOM 414 CA SER A 34 5.645 -3.972 -2.128 1.00 0.00 C ATOM 415 C SER A 34 6.139 -4.905 -1.027 1.00 0.00 C ATOM 416 O SER A 34 7.305 -4.854 -0.632 1.00 0.00 O ATOM 417 CB SER A 34 4.985 -2.738 -1.508 1.00 0.00 C ATOM 418 OG SER A 34 4.147 -3.099 -0.424 1.00 0.00 O ATOM 0 H SER A 34 3.781 -4.234 -3.052 1.00 0.00 H new ATOM 0 HA SER A 34 6.501 -3.657 -2.724 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.753 -2.045 -1.163 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.401 -2.215 -2.265 1.00 0.00 H new ATOM 0 HG SER A 34 4.498 -2.710 0.404 1.00 0.00 H new ATOM 424 N CYS A 35 5.246 -5.757 -0.537 1.00 0.00 N ATOM 425 CA CYS A 35 5.589 -6.702 0.519 1.00 0.00 C ATOM 426 C CYS A 35 6.097 -8.014 -0.070 1.00 0.00 C ATOM 427 O CYS A 35 6.938 -8.688 0.525 1.00 0.00 O ATOM 428 CB CYS A 35 4.375 -6.966 1.411 1.00 0.00 C ATOM 429 SG CYS A 35 3.102 -7.992 0.640 1.00 0.00 S ATOM 0 H CYS A 35 4.278 -5.813 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 35 6.384 -6.263 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.710 -7.450 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.933 -6.011 1.697 1.00 0.00 H new ATOM 0 HG CYS A 35 3.029 -7.714 -0.628 1.00 0.00 H new ATOM 435 N ARG A 36 5.580 -8.371 -1.241 1.00 0.00 N ATOM 436 CA ARG A 36 5.979 -9.603 -1.909 1.00 0.00 C ATOM 437 C ARG A 36 7.499 -9.732 -1.949 1.00 0.00 C ATOM 438 O ARG A 36 8.056 -10.758 -1.558 1.00 0.00 O ATOM 439 CB ARG A 36 5.415 -9.644 -3.330 1.00 0.00 C ATOM 440 CG ARG A 36 5.151 -11.051 -3.841 1.00 0.00 C ATOM 441 CD ARG A 36 4.845 -11.055 -5.330 1.00 0.00 C ATOM 442 NE ARG A 36 3.433 -10.799 -5.600 1.00 0.00 N ATOM 443 CZ ARG A 36 2.873 -10.953 -6.794 1.00 0.00 C ATOM 444 NH1 ARG A 36 3.602 -11.361 -7.824 1.00 0.00 N ATOM 445 NH2 ARG A 36 1.581 -10.700 -6.961 1.00 0.00 N ATOM 0 H ARG A 36 4.883 -7.824 -1.747 1.00 0.00 H new ATOM 0 HA ARG A 36 5.575 -10.441 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.485 -9.076 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.113 -9.147 -4.003 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.020 -11.679 -3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.314 -11.486 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.452 -10.298 -5.827 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.126 -12.018 -5.755 1.00 0.00 H new ATOM 0 HE ARG A 36 2.844 -10.484 -4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.595 -11.557 -7.700 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.169 -11.479 -8.740 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.016 -10.387 -6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.153 -10.819 -7.879 1.00 0.00 H new ATOM 459 N ALA A 37 8.164 -8.685 -2.426 1.00 0.00 N ATOM 460 CA ALA A 37 9.619 -8.680 -2.517 1.00 0.00 C ATOM 461 C ALA A 37 10.248 -8.175 -1.223 1.00 0.00 C ATOM 462 O ALA A 37 11.241 -8.726 -0.748 1.00 0.00 O ATOM 463 CB ALA A 37 10.072 -7.829 -3.693 1.00 0.00 C ATOM 0 H ALA A 37 7.718 -7.829 -2.756 1.00 0.00 H new ATOM 0 HA ALA A 37 9.951 -9.706 -2.676 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.161 -7.835 -3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.660 -8.235 -4.616 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.721 -6.806 -3.558 1.00 0.00 H new ATOM 469 N ARG A 38 9.663 -7.124 -0.657 1.00 0.00 N ATOM 470 CA ARG A 38 10.168 -6.544 0.581 1.00 0.00 C ATOM 471 C ARG A 38 9.220 -6.831 1.742 1.00 0.00 C ATOM 472 O ARG A 38 8.371 -6.014 2.099 1.00 0.00 O ATOM 473 CB ARG A 38 10.354 -5.034 0.423 1.00 0.00 C ATOM 474 CG ARG A 38 10.690 -4.607 -0.997 1.00 0.00 C ATOM 475 CD ARG A 38 11.270 -3.202 -1.034 1.00 0.00 C ATOM 476 NE ARG A 38 10.234 -2.179 -0.914 1.00 0.00 N ATOM 477 CZ ARG A 38 10.492 -0.889 -0.731 1.00 0.00 C ATOM 478 NH1 ARG A 38 11.746 -0.466 -0.648 1.00 0.00 N ATOM 479 NH2 ARG A 38 9.495 -0.019 -0.631 1.00 0.00 N ATOM 0 H ARG A 38 8.839 -6.657 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 38 11.133 -7.001 0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.441 -4.529 0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.149 -4.703 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.404 -5.308 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.791 -4.647 -1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.990 -3.086 -0.224 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.814 -3.059 -1.967 1.00 0.00 H new ATOM 0 HE ARG A 38 9.259 -2.472 -0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.515 -1.132 -0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.942 0.525 -0.507 1.00 0.00 H new ATOM 0 HH21 ARG A 38 8.529 -0.341 -0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.695 0.971 -0.490 1.00 0.00 H new ATOM 493 N PRO A 39 9.367 -8.020 2.346 1.00 0.00 N ATOM 494 CA PRO A 39 8.533 -8.442 3.475 1.00 0.00 C ATOM 495 C PRO A 39 8.832 -7.651 4.744 1.00 0.00 C ATOM 496 O PRO A 39 8.061 -7.683 5.704 1.00 0.00 O ATOM 497 CB PRO A 39 8.909 -9.914 3.663 1.00 0.00 C ATOM 498 CG PRO A 39 10.288 -10.027 3.108 1.00 0.00 C ATOM 499 CD PRO A 39 10.359 -9.042 1.973 1.00 0.00 C ATOM 0 HA PRO A 39 7.473 -8.279 3.281 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.881 -10.198 4.715 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.216 -10.570 3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.035 -9.800 3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.486 -11.040 2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.357 -8.616 1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.115 -9.510 1.019 1.00 0.00 H new ATOM 507 N HIS A 40 9.955 -6.939 4.742 1.00 0.00 N ATOM 508 CA HIS A 40 10.354 -6.138 5.894 1.00 0.00 C ATOM 509 C HIS A 40 9.755 -4.737 5.815 1.00 0.00 C ATOM 510 O HIS A 40 10.423 -3.748 6.116 1.00 0.00 O ATOM 511 CB HIS A 40 11.878 -6.050 5.977 1.00 0.00 C ATOM 512 CG HIS A 40 12.527 -7.321 6.430 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.253 -7.917 7.643 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.443 -8.113 5.823 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.972 -9.018 7.763 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.703 -9.160 6.672 1.00 0.00 N ATOM 0 H HIS A 40 10.604 -6.901 3.956 1.00 0.00 H new ATOM 0 HA HIS A 40 9.976 -6.625 6.793 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.272 -5.780 4.997 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.151 -5.248 6.663 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.886 -7.951 4.852 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.964 -9.689 8.610 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.355 -9.923 6.490 1.00 0.00 H new ATOM 524 N SER A 41 8.493 -4.660 5.406 1.00 0.00 N ATOM 525 CA SER A 41 7.805 -3.380 5.282 1.00 0.00 C ATOM 526 C SER A 41 7.123 -3.001 6.593 1.00 0.00 C ATOM 527 O SER A 41 6.565 -3.854 7.285 1.00 0.00 O ATOM 528 CB SER A 41 6.773 -3.438 4.155 1.00 0.00 C ATOM 529 OG SER A 41 7.405 -3.474 2.887 1.00 0.00 O ATOM 0 H SER A 41 7.926 -5.469 5.155 1.00 0.00 H new ATOM 0 HA SER A 41 8.548 -2.618 5.045 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.145 -4.321 4.277 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.117 -2.570 4.213 1.00 0.00 H new ATOM 0 HG SER A 41 7.174 -2.665 2.384 1.00 0.00 H new ATOM 535 N ASP A 42 7.171 -1.717 6.928 1.00 0.00 N ATOM 536 CA ASP A 42 6.557 -1.223 8.155 1.00 0.00 C ATOM 537 C ASP A 42 5.036 -1.223 8.040 1.00 0.00 C ATOM 538 O ASP A 42 4.330 -1.526 9.002 1.00 0.00 O ATOM 539 CB ASP A 42 7.056 0.188 8.469 1.00 0.00 C ATOM 540 CG ASP A 42 6.963 0.521 9.945 1.00 0.00 C ATOM 541 OD1 ASP A 42 6.135 -0.102 10.642 1.00 0.00 O ATOM 542 OD2 ASP A 42 7.718 1.404 10.402 1.00 0.00 O ATOM 0 H ASP A 42 7.629 -0.999 6.367 1.00 0.00 H new ATOM 0 HA ASP A 42 6.842 -1.890 8.968 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.091 0.285 8.142 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.473 0.911 7.899 1.00 0.00 H new ATOM 547 N PHE A 43 4.537 -0.881 6.856 1.00 0.00 N ATOM 548 CA PHE A 43 3.099 -0.840 6.615 1.00 0.00 C ATOM 549 C PHE A 43 2.496 -2.239 6.687 1.00 0.00 C ATOM 550 O PHE A 43 1.296 -2.398 6.918 1.00 0.00 O ATOM 551 CB PHE A 43 2.807 -0.215 5.249 1.00 0.00 C ATOM 552 CG PHE A 43 3.685 -0.742 4.150 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.454 -1.993 3.600 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.741 0.014 3.666 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.260 -2.480 2.588 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.549 -0.468 2.654 1.00 0.00 C ATOM 557 CZ PHE A 43 5.309 -1.717 2.115 1.00 0.00 C ATOM 0 H PHE A 43 5.107 -0.628 6.049 1.00 0.00 H new ATOM 0 HA PHE A 43 2.643 -0.227 7.392 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.764 -0.398 4.990 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.933 0.865 5.318 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.635 -2.594 3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.934 0.991 4.084 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.069 -3.456 2.168 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.368 0.132 2.285 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.941 -2.096 1.325 1.00 0.00 H new ATOM 567 N CYS A 44 3.334 -3.249 6.487 1.00 0.00 N ATOM 568 CA CYS A 44 2.884 -4.636 6.527 1.00 0.00 C ATOM 569 C CYS A 44 3.274 -5.296 7.846 1.00 0.00 C ATOM 570 O CYS A 44 2.593 -6.205 8.323 1.00 0.00 O ATOM 571 CB CYS A 44 3.476 -5.421 5.356 1.00 0.00 C ATOM 572 SG CYS A 44 2.542 -5.265 3.816 1.00 0.00 S ATOM 0 H CYS A 44 4.329 -3.134 6.295 1.00 0.00 H new ATOM 0 HA CYS A 44 1.797 -4.642 6.446 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.498 -5.082 5.185 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.531 -6.475 5.630 1.00 0.00 H new ATOM 0 HG CYS A 44 2.862 -4.152 3.225 1.00 0.00 H new ATOM 578 N LEU A 45 4.374 -4.834 8.430 1.00 0.00 N ATOM 579 CA LEU A 45 4.856 -5.381 9.694 1.00 0.00 C ATOM 580 C LEU A 45 4.057 -4.824 10.868 1.00 0.00 C ATOM 581 O LEU A 45 3.549 -5.576 11.699 1.00 0.00 O ATOM 582 CB LEU A 45 6.341 -5.063 9.876 1.00 0.00 C ATOM 583 CG LEU A 45 7.030 -5.732 11.066 1.00 0.00 C ATOM 584 CD1 LEU A 45 7.357 -7.182 10.747 1.00 0.00 C ATOM 585 CD2 LEU A 45 8.290 -4.970 11.450 1.00 0.00 C ATOM 0 H LEU A 45 4.949 -4.082 8.049 1.00 0.00 H new ATOM 0 HA LEU A 45 4.723 -6.463 9.668 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.868 -5.353 8.967 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.451 -3.983 9.978 1.00 0.00 H new ATOM 0 HG LEU A 45 6.346 -5.714 11.915 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.847 -7.642 11.605 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.437 -7.722 10.522 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.022 -7.224 9.884 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.767 -5.460 12.299 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.978 -4.956 10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 45 8.028 -3.947 11.722 1.00 0.00 H new ATOM 597 N GLY A 46 3.948 -3.500 10.929 1.00 0.00 N ATOM 598 CA GLY A 46 3.208 -2.865 12.003 1.00 0.00 C ATOM 599 C GLY A 46 1.720 -3.141 11.924 1.00 0.00 C ATOM 600 O GLY A 46 1.015 -3.079 12.933 1.00 0.00 O ATOM 0 H GLY A 46 4.359 -2.856 10.253 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.589 -3.218 12.961 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.377 -1.789 11.970 1.00 0.00 H new ATOM 604 N CYS A 47 1.239 -3.445 10.723 1.00 0.00 N ATOM 605 CA CYS A 47 -0.176 -3.729 10.516 1.00 0.00 C ATOM 606 C CYS A 47 -0.515 -5.152 10.950 1.00 0.00 C ATOM 607 O CYS A 47 -1.320 -5.359 11.857 1.00 0.00 O ATOM 608 CB CYS A 47 -0.548 -3.530 9.046 1.00 0.00 C ATOM 609 SG CYS A 47 -1.077 -1.850 8.639 1.00 0.00 S ATOM 0 H CYS A 47 1.808 -3.501 9.879 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.753 -3.035 11.127 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.311 -3.789 8.427 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.348 -4.224 8.788 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.266 -1.341 7.760 1.00 0.00 H new ATOM 615 N ALA A 48 0.104 -6.128 10.295 1.00 0.00 N ATOM 616 CA ALA A 48 -0.131 -7.531 10.614 1.00 0.00 C ATOM 617 C ALA A 48 -0.293 -7.733 12.117 1.00 0.00 C ATOM 618 O ALA A 48 0.677 -7.658 12.870 1.00 0.00 O ATOM 619 CB ALA A 48 1.006 -8.391 10.083 1.00 0.00 C ATOM 0 H ALA A 48 0.772 -5.973 9.540 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.059 -7.837 10.131 1.00 0.00 H new ATOM 0 HB1 ALA A 48 0.817 -9.436 10.329 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.072 -8.279 9.001 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.944 -8.075 10.539 1.00 0.00 H new ATOM 625 N ALA A 49 -1.525 -7.988 12.545 1.00 0.00 N ATOM 626 CA ALA A 49 -1.813 -8.202 13.958 1.00 0.00 C ATOM 627 C ALA A 49 -1.623 -9.665 14.342 1.00 0.00 C ATOM 628 O ALA A 49 -1.614 -10.546 13.482 1.00 0.00 O ATOM 629 CB ALA A 49 -3.229 -7.749 14.282 1.00 0.00 C ATOM 0 H ALA A 49 -2.339 -8.051 11.934 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.110 -7.607 14.541 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -3.431 -7.914 15.340 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -3.333 -6.688 14.054 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -3.939 -8.320 13.684 1.00 0.00 H new ATOM 635 N ALA A 50 -1.470 -9.918 15.638 1.00 0.00 N ATOM 636 CA ALA A 50 -1.281 -11.275 16.135 1.00 0.00 C ATOM 637 C ALA A 50 -2.196 -11.557 17.321 1.00 0.00 C ATOM 638 O ALA A 50 -2.547 -12.707 17.587 1.00 0.00 O ATOM 639 CB ALA A 50 0.173 -11.497 16.523 1.00 0.00 C ATOM 0 H ALA A 50 -1.473 -9.200 16.363 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.542 -11.968 15.335 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.300 -12.515 16.892 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.809 -11.346 15.651 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.453 -10.790 17.304 1.00 0.00 H new TER 645 ALA A 50