USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 Single : A 1 ASP N :NH3+ 168:sc= 0.13 (180deg=-0.0604) USER MOD Single : A 3 THR OG1 : rot -130:sc= -0.829 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.204 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -7.24! C(o=-7.8!,f=-7.2!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.494 2.256 -4.300 1.00 0.00 N ATOM 2 CA ASP A 1 2.650 0.968 -3.634 1.00 0.00 C ATOM 3 C ASP A 1 3.388 1.127 -2.309 1.00 0.00 C ATOM 4 O ASP A 1 4.174 0.264 -1.917 1.00 0.00 O ATOM 5 CB ASP A 1 3.403 -0.010 -4.538 1.00 0.00 C ATOM 6 CG ASP A 1 2.526 -0.576 -5.637 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.642 0.158 -6.129 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.723 -1.752 -6.007 1.00 0.00 O ATOM 0 H1 ASP A 1 2.177 2.105 -5.279 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.788 2.826 -3.792 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.405 2.757 -4.305 1.00 0.00 H new ATOM 0 HA ASP A 1 1.656 0.570 -3.430 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.258 0.498 -4.985 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.797 -0.828 -3.935 1.00 0.00 H new ATOM 13 N ASP A 2 3.130 2.235 -1.624 1.00 0.00 N ATOM 14 CA ASP A 2 3.770 2.508 -0.342 1.00 0.00 C ATOM 15 C ASP A 2 5.288 2.534 -0.487 1.00 0.00 C ATOM 16 O ASP A 2 5.983 1.623 -0.036 1.00 0.00 O ATOM 17 CB ASP A 2 3.362 1.455 0.690 1.00 0.00 C ATOM 18 CG ASP A 2 2.011 1.748 1.313 1.00 0.00 C ATOM 19 OD1 ASP A 2 1.012 1.805 0.565 1.00 0.00 O ATOM 20 OD2 ASP A 2 1.953 1.920 2.548 1.00 0.00 O ATOM 0 H ASP A 2 2.482 2.959 -1.935 1.00 0.00 H new ATOM 0 HA ASP A 2 3.439 3.489 -0.000 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.334 0.475 0.213 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.118 1.407 1.474 1.00 0.00 H new ATOM 25 N THR A 3 5.799 3.585 -1.122 1.00 0.00 N ATOM 26 CA THR A 3 7.235 3.729 -1.329 1.00 0.00 C ATOM 27 C THR A 3 7.681 5.168 -1.099 1.00 0.00 C ATOM 28 O THR A 3 6.948 6.121 -1.364 1.00 0.00 O ATOM 29 CB THR A 3 7.643 3.297 -2.750 1.00 0.00 C ATOM 30 OG1 THR A 3 8.925 3.844 -3.078 1.00 0.00 O ATOM 31 CG2 THR A 3 6.614 3.755 -3.772 1.00 0.00 C ATOM 0 H THR A 3 5.240 4.349 -1.502 1.00 0.00 H new ATOM 0 HA THR A 3 7.726 3.079 -0.605 1.00 0.00 H new ATOM 0 HB THR A 3 7.695 2.209 -2.774 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.879 4.284 -3.952 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.924 3.438 -4.768 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.646 3.314 -3.536 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.534 4.842 -3.746 1.00 0.00 H new ATOM 39 N PRO A 4 8.913 5.333 -0.595 1.00 0.00 N ATOM 40 CA PRO A 4 9.486 6.654 -0.319 1.00 0.00 C ATOM 41 C PRO A 4 9.799 7.428 -1.595 1.00 0.00 C ATOM 42 O PRO A 4 9.454 6.995 -2.695 1.00 0.00 O ATOM 43 CB PRO A 4 10.775 6.331 0.440 1.00 0.00 C ATOM 44 CG PRO A 4 11.142 4.956 -0.004 1.00 0.00 C ATOM 45 CD PRO A 4 9.842 4.242 -0.255 1.00 0.00 C ATOM 0 HA PRO A 4 8.796 7.289 0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.563 7.046 0.205 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.620 6.371 1.518 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.751 4.987 -0.907 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.728 4.443 0.758 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.930 3.521 -1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.510 3.691 0.625 1.00 0.00 H new ATOM 53 N SER A 5 10.454 8.574 -1.442 1.00 0.00 N ATOM 54 CA SER A 5 10.811 9.409 -2.582 1.00 0.00 C ATOM 55 C SER A 5 12.073 8.889 -3.264 1.00 0.00 C ATOM 56 O SER A 5 13.112 9.549 -3.258 1.00 0.00 O ATOM 57 CB SER A 5 11.020 10.857 -2.135 1.00 0.00 C ATOM 58 OG SER A 5 9.826 11.403 -1.599 1.00 0.00 O ATOM 0 H SER A 5 10.748 8.946 -0.539 1.00 0.00 H new ATOM 0 HA SER A 5 9.990 9.371 -3.298 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.811 10.899 -1.386 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.350 11.458 -2.982 1.00 0.00 H new ATOM 0 HG SER A 5 9.986 12.328 -1.319 1.00 0.00 H new ATOM 64 N SER A 6 11.974 7.700 -3.850 1.00 0.00 N ATOM 65 CA SER A 6 13.107 7.088 -4.533 1.00 0.00 C ATOM 66 C SER A 6 12.928 7.150 -6.046 1.00 0.00 C ATOM 67 O SER A 6 12.060 7.863 -6.551 1.00 0.00 O ATOM 68 CB SER A 6 13.274 5.634 -4.087 1.00 0.00 C ATOM 69 OG SER A 6 13.315 5.535 -2.674 1.00 0.00 O ATOM 0 H SER A 6 11.121 7.142 -3.865 1.00 0.00 H new ATOM 0 HA SER A 6 14.004 7.647 -4.268 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.449 5.035 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.191 5.224 -4.510 1.00 0.00 H new ATOM 0 HG SER A 6 13.420 4.596 -2.415 1.00 0.00 H new ATOM 75 N ARG A 7 13.754 6.397 -6.765 1.00 0.00 N ATOM 76 CA ARG A 7 13.688 6.367 -8.222 1.00 0.00 C ATOM 77 C ARG A 7 14.720 5.398 -8.792 1.00 0.00 C ATOM 78 O ARG A 7 15.830 5.280 -8.274 1.00 0.00 O ATOM 79 CB ARG A 7 13.918 7.767 -8.793 1.00 0.00 C ATOM 80 CG ARG A 7 14.053 7.793 -10.307 1.00 0.00 C ATOM 81 CD ARG A 7 13.269 8.944 -10.917 1.00 0.00 C ATOM 82 NE ARG A 7 13.940 9.504 -12.087 1.00 0.00 N ATOM 83 CZ ARG A 7 15.024 10.268 -12.016 1.00 0.00 C ATOM 84 NH1 ARG A 7 15.558 10.562 -10.838 1.00 0.00 N ATOM 85 NH2 ARG A 7 15.578 10.740 -13.126 1.00 0.00 N ATOM 0 H ARG A 7 14.477 5.800 -6.363 1.00 0.00 H new ATOM 0 HA ARG A 7 12.694 6.024 -8.509 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.089 8.411 -8.500 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.820 8.188 -8.349 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.105 7.884 -10.578 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.698 6.849 -10.721 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.276 8.596 -11.201 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.131 9.725 -10.169 1.00 0.00 H new ATOM 0 HE ARG A 7 13.555 9.297 -13.009 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.136 10.201 -9.982 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.391 11.149 -10.788 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.171 10.516 -14.034 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.411 11.327 -13.071 1.00 0.00 H new ATOM 99 N CYS A 8 14.344 4.706 -9.863 1.00 0.00 N ATOM 100 CA CYS A 8 15.235 3.746 -10.504 1.00 0.00 C ATOM 101 C CYS A 8 16.588 4.381 -10.811 1.00 0.00 C ATOM 102 O CYS A 8 16.669 5.386 -11.515 1.00 0.00 O ATOM 103 CB CYS A 8 14.604 3.216 -11.793 1.00 0.00 C ATOM 104 SG CYS A 8 13.274 2.000 -11.525 1.00 0.00 S ATOM 0 H CYS A 8 13.429 4.792 -10.305 1.00 0.00 H new ATOM 0 HA CYS A 8 15.391 2.916 -9.815 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.205 4.056 -12.361 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.382 2.759 -12.404 1.00 0.00 H new ATOM 109 N GLY A 9 17.650 3.785 -10.276 1.00 0.00 N ATOM 110 CA GLY A 9 18.986 4.305 -10.503 1.00 0.00 C ATOM 111 C GLY A 9 19.233 5.609 -9.770 1.00 0.00 C ATOM 112 O GLY A 9 20.001 6.453 -10.232 1.00 0.00 O ATOM 0 H GLY A 9 17.609 2.951 -9.690 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.720 3.566 -10.181 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.136 4.458 -11.572 1.00 0.00 H new ATOM 116 N SER A 10 18.579 5.775 -8.625 1.00 0.00 N ATOM 117 CA SER A 10 18.728 6.988 -7.829 1.00 0.00 C ATOM 118 C SER A 10 19.318 6.670 -6.459 1.00 0.00 C ATOM 119 O SER A 10 19.768 7.563 -5.742 1.00 0.00 O ATOM 120 CB SER A 10 17.376 7.684 -7.665 1.00 0.00 C ATOM 121 OG SER A 10 17.541 9.028 -7.246 1.00 0.00 O ATOM 0 H SER A 10 17.941 5.085 -8.228 1.00 0.00 H new ATOM 0 HA SER A 10 19.412 7.656 -8.353 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.833 7.659 -8.610 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.772 7.144 -6.936 1.00 0.00 H new ATOM 0 HG SER A 10 16.662 9.451 -7.150 1.00 0.00 H new ATOM 127 N GLY A 11 19.313 5.389 -6.102 1.00 0.00 N ATOM 128 CA GLY A 11 19.850 4.974 -4.819 1.00 0.00 C ATOM 129 C GLY A 11 20.256 3.514 -4.806 1.00 0.00 C ATOM 130 O GLY A 11 21.410 3.180 -5.072 1.00 0.00 O ATOM 0 H GLY A 11 18.947 4.631 -6.678 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.715 5.591 -4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 11 19.104 5.148 -4.043 1.00 0.00 H new ATOM 134 N GLY A 12 19.304 2.639 -4.493 1.00 0.00 N ATOM 135 CA GLY A 12 19.589 1.217 -4.450 1.00 0.00 C ATOM 136 C GLY A 12 18.922 0.458 -5.579 1.00 0.00 C ATOM 137 O GLY A 12 19.180 -0.730 -5.775 1.00 0.00 O ATOM 0 H GLY A 12 18.341 2.890 -4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.667 1.064 -4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.254 0.811 -3.496 1.00 0.00 H new ATOM 141 N TRP A 13 18.062 1.143 -6.324 1.00 0.00 N ATOM 142 CA TRP A 13 17.355 0.525 -7.439 1.00 0.00 C ATOM 143 C TRP A 13 18.189 0.586 -8.714 1.00 0.00 C ATOM 144 O TRP A 13 18.763 1.623 -9.042 1.00 0.00 O ATOM 145 CB TRP A 13 16.008 1.215 -7.662 1.00 0.00 C ATOM 146 CG TRP A 13 15.289 1.539 -6.388 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.316 2.724 -5.709 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.437 0.665 -5.639 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.532 2.639 -4.584 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.981 1.387 -4.518 1.00 0.00 C ATOM 151 CE3 TRP A 13 14.013 -0.656 -5.807 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.125 0.830 -3.572 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.164 -1.208 -4.867 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.726 -0.466 -3.762 1.00 0.00 C ATOM 0 H TRP A 13 17.838 2.127 -6.176 1.00 0.00 H new ATOM 0 HA TRP A 13 17.182 -0.522 -7.191 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.168 2.135 -8.225 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.376 0.572 -8.274 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.872 3.599 -6.012 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.384 3.388 -3.907 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.343 -1.235 -6.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.788 1.400 -2.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.832 -2.229 -4.986 1.00 0.00 H new ATOM 0 HH2 TRP A 13 12.061 -0.925 -3.046 1.00 0.00 H new ATOM 165 N GLY A 14 18.251 -0.533 -9.430 1.00 0.00 N ATOM 166 CA GLY A 14 19.017 -0.584 -10.661 1.00 0.00 C ATOM 167 C GLY A 14 18.532 0.419 -11.689 1.00 0.00 C ATOM 168 O GLY A 14 17.709 1.288 -11.399 1.00 0.00 O ATOM 0 H GLY A 14 17.784 -1.405 -9.179 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.067 -0.394 -10.440 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.957 -1.588 -11.081 1.00 0.00 H new ATOM 172 N PRO A 15 19.049 0.307 -12.921 1.00 0.00 N ATOM 173 CA PRO A 15 18.678 1.204 -14.020 1.00 0.00 C ATOM 174 C PRO A 15 17.246 0.980 -14.493 1.00 0.00 C ATOM 175 O PRO A 15 16.443 1.912 -14.538 1.00 0.00 O ATOM 176 CB PRO A 15 19.671 0.839 -15.126 1.00 0.00 C ATOM 177 CG PRO A 15 20.062 -0.568 -14.835 1.00 0.00 C ATOM 178 CD PRO A 15 20.035 -0.704 -13.338 1.00 0.00 C ATOM 0 HA PRO A 15 18.717 2.252 -13.722 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.215 0.927 -16.112 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.537 1.501 -15.115 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.372 -1.270 -15.303 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.055 -0.787 -15.229 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.737 -1.706 -13.031 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.015 -0.514 -12.900 1.00 0.00 H new ATOM 186 N CYS A 16 16.932 -0.263 -14.846 1.00 0.00 N ATOM 187 CA CYS A 16 15.597 -0.611 -15.316 1.00 0.00 C ATOM 188 C CYS A 16 15.471 -2.116 -15.530 1.00 0.00 C ATOM 189 O CYS A 16 16.252 -2.717 -16.268 1.00 0.00 O ATOM 190 CB CYS A 16 15.284 0.129 -16.618 1.00 0.00 C ATOM 191 SG CYS A 16 14.133 1.527 -16.422 1.00 0.00 S ATOM 0 H CYS A 16 17.585 -1.046 -14.815 1.00 0.00 H new ATOM 0 HA CYS A 16 14.880 -0.310 -14.553 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.216 0.497 -17.047 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.862 -0.578 -17.332 1.00 0.00 H new ATOM 196 N LEU A 17 14.482 -2.719 -14.879 1.00 0.00 N ATOM 197 CA LEU A 17 14.252 -4.155 -14.998 1.00 0.00 C ATOM 198 C LEU A 17 12.803 -4.445 -15.376 1.00 0.00 C ATOM 199 O LEU A 17 11.870 -3.800 -14.898 1.00 0.00 O ATOM 200 CB LEU A 17 14.598 -4.857 -13.684 1.00 0.00 C ATOM 201 CG LEU A 17 14.203 -6.331 -13.586 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.405 -7.225 -13.850 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.601 -6.632 -12.221 1.00 0.00 C ATOM 0 H LEU A 17 13.827 -2.236 -14.264 1.00 0.00 H new ATOM 0 HA LEU A 17 14.898 -4.537 -15.788 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.674 -4.779 -13.526 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.116 -4.317 -12.869 1.00 0.00 H new ATOM 0 HG LEU A 17 13.450 -6.537 -14.346 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.104 -8.270 -13.776 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.792 -7.029 -14.850 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.181 -7.018 -13.114 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.326 -7.685 -12.169 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.332 -6.409 -11.444 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.713 -6.017 -12.071 1.00 0.00 H new ATOM 215 N PRO A 18 12.608 -5.441 -16.254 1.00 0.00 N ATOM 216 CA PRO A 18 11.275 -5.841 -16.714 1.00 0.00 C ATOM 217 C PRO A 18 10.462 -6.518 -15.616 1.00 0.00 C ATOM 218 O PRO A 18 10.912 -7.490 -15.007 1.00 0.00 O ATOM 219 CB PRO A 18 11.572 -6.828 -17.845 1.00 0.00 C ATOM 220 CG PRO A 18 12.922 -7.372 -17.529 1.00 0.00 C ATOM 221 CD PRO A 18 13.674 -6.252 -16.864 1.00 0.00 C ATOM 0 HA PRO A 18 10.676 -4.984 -17.023 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.825 -7.621 -17.885 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.562 -6.332 -18.816 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.850 -8.238 -16.871 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.432 -7.701 -18.434 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.373 -6.626 -16.116 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.256 -5.676 -17.583 1.00 0.00 H new ATOM 229 N ILE A 19 9.264 -6.000 -15.368 1.00 0.00 N ATOM 230 CA ILE A 19 8.388 -6.557 -14.344 1.00 0.00 C ATOM 231 C ILE A 19 8.110 -8.034 -14.603 1.00 0.00 C ATOM 232 O ILE A 19 7.725 -8.772 -13.696 1.00 0.00 O ATOM 233 CB ILE A 19 7.050 -5.798 -14.274 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.298 -4.295 -14.133 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.209 -6.313 -13.116 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.028 -3.476 -14.073 1.00 0.00 C ATOM 0 H ILE A 19 8.877 -5.196 -15.862 1.00 0.00 H new ATOM 0 HA ILE A 19 8.907 -6.449 -13.392 1.00 0.00 H new ATOM 0 HB ILE A 19 6.502 -5.971 -15.200 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.880 -4.114 -13.229 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.901 -3.954 -14.974 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.266 -5.767 -13.080 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.008 -7.375 -13.257 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.749 -6.167 -12.181 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.280 -2.420 -13.973 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.454 -3.627 -14.987 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.433 -3.790 -13.215 1.00 0.00 H new ATOM 248 N VAL A 20 8.309 -8.459 -15.846 1.00 0.00 N ATOM 249 CA VAL A 20 8.082 -9.849 -16.225 1.00 0.00 C ATOM 250 C VAL A 20 8.961 -10.790 -15.410 1.00 0.00 C ATOM 251 O VAL A 20 8.640 -11.967 -15.243 1.00 0.00 O ATOM 252 CB VAL A 20 8.358 -10.075 -17.723 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.850 -9.995 -18.010 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.791 -11.413 -18.173 1.00 0.00 C ATOM 0 H VAL A 20 8.627 -7.861 -16.608 1.00 0.00 H new ATOM 0 HA VAL A 20 7.034 -10.066 -16.020 1.00 0.00 H new ATOM 0 HB VAL A 20 7.861 -9.287 -18.289 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.025 -10.157 -19.074 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.223 -9.011 -17.727 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.373 -10.760 -17.435 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.995 -11.556 -19.234 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.257 -12.216 -17.602 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.714 -11.427 -18.006 1.00 0.00 H new ATOM 264 N ASP A 21 10.071 -10.265 -14.903 1.00 0.00 N ATOM 265 CA ASP A 21 10.997 -11.058 -14.103 1.00 0.00 C ATOM 266 C ASP A 21 11.009 -10.581 -12.654 1.00 0.00 C ATOM 267 O ASP A 21 11.689 -11.160 -11.805 1.00 0.00 O ATOM 268 CB ASP A 21 12.407 -10.981 -14.691 1.00 0.00 C ATOM 269 CG ASP A 21 12.758 -12.203 -15.516 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.553 -13.332 -15.022 1.00 0.00 O ATOM 271 OD2 ASP A 21 13.237 -12.031 -16.656 1.00 0.00 O ATOM 0 H ASP A 21 10.352 -9.293 -15.032 1.00 0.00 H new ATOM 0 HA ASP A 21 10.660 -12.094 -14.122 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.490 -10.090 -15.314 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.129 -10.873 -13.882 1.00 0.00 H new ATOM 276 N LEU A 22 10.255 -9.524 -12.378 1.00 0.00 N ATOM 277 CA LEU A 22 10.179 -8.968 -11.032 1.00 0.00 C ATOM 278 C LEU A 22 9.993 -10.072 -9.997 1.00 0.00 C ATOM 279 O LEU A 22 9.550 -11.175 -10.322 1.00 0.00 O ATOM 280 CB LEU A 22 9.029 -7.964 -10.937 1.00 0.00 C ATOM 281 CG LEU A 22 9.337 -6.657 -10.207 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.068 -5.691 -11.127 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.057 -6.026 -9.678 1.00 0.00 C ATOM 0 H LEU A 22 9.687 -9.034 -13.069 1.00 0.00 H new ATOM 0 HA LEU A 22 11.118 -8.455 -10.824 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.699 -7.723 -11.948 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.191 -8.448 -10.435 1.00 0.00 H new ATOM 0 HG LEU A 22 9.985 -6.881 -9.360 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.279 -4.766 -10.590 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.005 -6.141 -11.457 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.445 -5.473 -11.994 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.296 -5.097 -9.161 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.384 -5.816 -10.509 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.573 -6.713 -8.984 1.00 0.00 H new ATOM 295 N LEU A 23 10.331 -9.769 -8.748 1.00 0.00 N ATOM 296 CA LEU A 23 10.199 -10.735 -7.663 1.00 0.00 C ATOM 297 C LEU A 23 9.630 -10.075 -6.412 1.00 0.00 C ATOM 298 O LEU A 23 9.168 -10.753 -5.494 1.00 0.00 O ATOM 299 CB LEU A 23 11.556 -11.367 -7.349 1.00 0.00 C ATOM 300 CG LEU A 23 11.678 -12.054 -5.988 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.637 -13.231 -6.068 1.00 0.00 C ATOM 302 CD2 LEU A 23 12.134 -11.062 -4.929 1.00 0.00 C ATOM 0 H LEU A 23 10.699 -8.862 -8.462 1.00 0.00 H new ATOM 0 HA LEU A 23 9.508 -11.514 -7.985 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.782 -12.099 -8.125 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.319 -10.591 -7.412 1.00 0.00 H new ATOM 0 HG LEU A 23 10.696 -12.432 -5.704 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.711 -13.707 -5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.267 -13.953 -6.796 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.621 -12.878 -6.375 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.215 -11.568 -3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.106 -10.654 -5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.408 -10.252 -4.853 1.00 0.00 H new ATOM 314 N CYS A 24 9.665 -8.747 -6.382 1.00 0.00 N ATOM 315 CA CYS A 24 9.152 -7.993 -5.245 1.00 0.00 C ATOM 316 C CYS A 24 7.807 -7.354 -5.578 1.00 0.00 C ATOM 317 O CYS A 24 7.359 -7.388 -6.724 1.00 0.00 O ATOM 318 CB CYS A 24 10.153 -6.913 -4.829 1.00 0.00 C ATOM 319 SG CYS A 24 11.846 -7.193 -5.440 1.00 0.00 S ATOM 0 H CYS A 24 10.044 -8.170 -7.133 1.00 0.00 H new ATOM 0 HA CYS A 24 9.010 -8.686 -4.416 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.802 -5.948 -5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.176 -6.854 -3.741 1.00 0.00 H new ATOM 324 N ILE A 25 7.168 -6.772 -4.568 1.00 0.00 N ATOM 325 CA ILE A 25 5.876 -6.125 -4.754 1.00 0.00 C ATOM 326 C ILE A 25 5.942 -4.648 -4.380 1.00 0.00 C ATOM 327 O ILE A 25 5.319 -3.805 -5.025 1.00 0.00 O ATOM 328 CB ILE A 25 4.779 -6.807 -3.915 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.736 -8.307 -4.214 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.426 -6.167 -4.192 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.706 -9.056 -3.398 1.00 0.00 C ATOM 0 H ILE A 25 7.525 -6.736 -3.613 1.00 0.00 H new ATOM 0 HA ILE A 25 5.625 -6.219 -5.811 1.00 0.00 H new ATOM 0 HB ILE A 25 5.014 -6.673 -2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.524 -8.452 -5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.720 -8.736 -4.024 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.661 -6.660 -3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.464 -5.109 -3.934 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.183 -6.274 -5.249 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.731 -10.113 -3.662 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.929 -8.941 -2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.714 -8.654 -3.606 1.00 0.00 H new ATOM 343 N VAL A 26 6.703 -4.341 -3.335 1.00 0.00 N ATOM 344 CA VAL A 26 6.854 -2.966 -2.876 1.00 0.00 C ATOM 345 C VAL A 26 8.029 -2.282 -3.567 1.00 0.00 C ATOM 346 O VAL A 26 8.495 -1.230 -3.127 1.00 0.00 O ATOM 347 CB VAL A 26 7.062 -2.902 -1.351 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.465 -3.358 -0.984 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.798 -1.495 -0.836 1.00 0.00 C ATOM 0 H VAL A 26 7.225 -5.027 -2.790 1.00 0.00 H new ATOM 0 HA VAL A 26 5.932 -2.444 -3.131 1.00 0.00 H new ATOM 0 HB VAL A 26 6.351 -3.578 -0.876 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.593 -3.306 0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.613 -4.385 -1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.196 -2.710 -1.468 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.950 -1.468 0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.484 -0.797 -1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.771 -1.210 -1.065 1.00 0.00 H new ATOM 359 N HIS A 27 8.503 -2.885 -4.652 1.00 0.00 N ATOM 360 CA HIS A 27 9.623 -2.333 -5.406 1.00 0.00 C ATOM 361 C HIS A 27 9.319 -0.912 -5.870 1.00 0.00 C ATOM 362 O HIS A 27 8.314 -0.321 -5.474 1.00 0.00 O ATOM 363 CB HIS A 27 9.940 -3.219 -6.611 1.00 0.00 C ATOM 364 CG HIS A 27 8.979 -3.050 -7.747 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.640 -2.852 -7.753 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.366 -3.079 -9.071 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.247 -2.764 -9.065 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.307 -2.903 -9.841 1.00 0.00 N flip ATOM 0 H HIS A 27 8.129 -3.756 -5.029 1.00 0.00 H new ATOM 0 HA HIS A 27 10.492 -2.303 -4.748 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.947 -2.995 -6.962 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.937 -4.262 -6.295 1.00 0.00 H new ATOM 0 HD1 HIS A 27 7.035 -2.781 -6.935 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.377 -3.223 -9.423 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.235 -2.607 -9.408 1.00 0.00 H new ATOM 376 N VAL A 28 10.194 -0.369 -6.710 1.00 0.00 N ATOM 377 CA VAL A 28 10.018 0.983 -7.228 1.00 0.00 C ATOM 378 C VAL A 28 9.947 0.982 -8.751 1.00 0.00 C ATOM 379 O VAL A 28 10.662 0.233 -9.418 1.00 0.00 O ATOM 380 CB VAL A 28 11.164 1.909 -6.779 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.246 3.132 -7.680 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.978 2.319 -5.326 1.00 0.00 C ATOM 0 H VAL A 28 11.032 -0.844 -7.046 1.00 0.00 H new ATOM 0 HA VAL A 28 9.078 1.358 -6.823 1.00 0.00 H new ATOM 0 HB VAL A 28 12.104 1.363 -6.862 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.061 3.775 -7.348 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.429 2.816 -8.707 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.307 3.683 -7.632 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.796 2.973 -5.025 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.031 2.848 -5.216 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.973 1.430 -4.695 1.00 0.00 H new ATOM 392 N THR A 29 9.079 1.828 -9.298 1.00 0.00 N ATOM 393 CA THR A 29 8.913 1.926 -10.742 1.00 0.00 C ATOM 394 C THR A 29 8.914 3.380 -11.199 1.00 0.00 C ATOM 395 O THR A 29 8.120 3.774 -12.053 1.00 0.00 O ATOM 396 CB THR A 29 7.605 1.256 -11.204 1.00 0.00 C ATOM 397 OG1 THR A 29 6.583 1.445 -10.219 1.00 0.00 O ATOM 398 CG2 THR A 29 7.815 -0.231 -11.446 1.00 0.00 C ATOM 0 H THR A 29 8.480 2.455 -8.761 1.00 0.00 H new ATOM 0 HA THR A 29 9.758 1.406 -11.193 1.00 0.00 H new ATOM 0 HB THR A 29 7.296 1.720 -12.141 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.754 1.018 -10.521 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.878 -0.683 -11.771 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.572 -0.371 -12.218 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.146 -0.707 -10.523 1.00 0.00 H new ATOM 406 N VAL A 30 9.812 4.175 -10.625 1.00 0.00 N ATOM 407 CA VAL A 30 9.918 5.587 -10.975 1.00 0.00 C ATOM 408 C VAL A 30 11.179 5.859 -11.786 1.00 0.00 C ATOM 409 O VAL A 30 12.235 5.286 -11.522 1.00 0.00 O ATOM 410 CB VAL A 30 9.927 6.477 -9.718 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.707 7.935 -10.094 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.873 6.009 -8.726 1.00 0.00 C ATOM 0 H VAL A 30 10.476 3.865 -9.916 1.00 0.00 H new ATOM 0 HA VAL A 30 9.043 5.831 -11.578 1.00 0.00 H new ATOM 0 HB VAL A 30 10.904 6.393 -9.242 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.716 8.549 -9.193 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.502 8.262 -10.764 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.745 8.040 -10.595 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.894 6.649 -7.844 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.888 6.062 -9.190 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.081 4.980 -8.432 1.00 0.00 H new ATOM 422 N GLY A 31 11.062 6.739 -12.776 1.00 0.00 N ATOM 423 CA GLY A 31 12.200 7.072 -13.612 1.00 0.00 C ATOM 424 C GLY A 31 12.407 6.076 -14.735 1.00 0.00 C ATOM 425 O GLY A 31 13.223 6.298 -15.630 1.00 0.00 O ATOM 0 H GLY A 31 10.199 7.227 -13.014 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.057 8.067 -14.035 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.099 7.113 -12.997 1.00 0.00 H new ATOM 429 N CYS A 32 11.667 4.973 -14.689 1.00 0.00 N ATOM 430 CA CYS A 32 11.774 3.937 -15.709 1.00 0.00 C ATOM 431 C CYS A 32 10.659 4.074 -16.742 1.00 0.00 C ATOM 432 O CYS A 32 9.836 4.987 -16.666 1.00 0.00 O ATOM 433 CB CYS A 32 11.720 2.550 -15.065 1.00 0.00 C ATOM 434 SG CYS A 32 13.351 1.872 -14.622 1.00 0.00 S ATOM 0 H CYS A 32 10.987 4.774 -13.956 1.00 0.00 H new ATOM 0 HA CYS A 32 12.732 4.058 -16.215 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.104 2.602 -14.167 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.226 1.862 -15.751 1.00 0.00 H new ATOM 439 N SER A 33 10.638 3.160 -17.707 1.00 0.00 N ATOM 440 CA SER A 33 9.627 3.180 -18.757 1.00 0.00 C ATOM 441 C SER A 33 8.388 2.397 -18.334 1.00 0.00 C ATOM 442 O SER A 33 8.481 1.417 -17.595 1.00 0.00 O ATOM 443 CB SER A 33 10.195 2.597 -20.053 1.00 0.00 C ATOM 444 OG SER A 33 9.852 3.401 -21.167 1.00 0.00 O ATOM 0 H SER A 33 11.310 2.396 -17.783 1.00 0.00 H new ATOM 0 HA SER A 33 9.339 4.217 -18.929 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.280 2.520 -19.976 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.813 1.586 -20.199 1.00 0.00 H new ATOM 0 HG SER A 33 10.228 3.008 -21.982 1.00 0.00 H new ATOM 450 N GLY A 34 7.226 2.837 -18.808 1.00 0.00 N ATOM 451 CA GLY A 34 5.985 2.167 -18.468 1.00 0.00 C ATOM 452 C GLY A 34 6.019 0.686 -18.789 1.00 0.00 C ATOM 453 O GLY A 34 5.915 0.292 -19.950 1.00 0.00 O ATOM 0 H GLY A 34 7.122 3.645 -19.421 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.783 2.301 -17.405 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.163 2.634 -19.010 1.00 0.00 H new ATOM 457 N GLY A 35 6.166 -0.139 -17.756 1.00 0.00 N ATOM 458 CA GLY A 35 6.213 -1.576 -17.955 1.00 0.00 C ATOM 459 C GLY A 35 7.467 -2.200 -17.375 1.00 0.00 C ATOM 460 O GLY A 35 7.605 -3.424 -17.350 1.00 0.00 O ATOM 0 H GLY A 35 6.253 0.162 -16.785 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.337 -2.033 -17.494 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.162 -1.794 -19.022 1.00 0.00 H new ATOM 464 N PHE A 36 8.384 -1.359 -16.909 1.00 0.00 N ATOM 465 CA PHE A 36 9.634 -1.836 -16.329 1.00 0.00 C ATOM 466 C PHE A 36 9.899 -1.168 -14.983 1.00 0.00 C ATOM 467 O PHE A 36 9.816 0.053 -14.857 1.00 0.00 O ATOM 468 CB PHE A 36 10.799 -1.566 -17.283 1.00 0.00 C ATOM 469 CG PHE A 36 10.577 -2.104 -18.668 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.797 -1.410 -19.579 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.147 -3.305 -19.059 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.591 -1.902 -20.854 1.00 0.00 C ATOM 473 CE2 PHE A 36 10.945 -3.802 -20.333 1.00 0.00 C ATOM 474 CZ PHE A 36 10.165 -3.100 -21.231 1.00 0.00 C ATOM 0 H PHE A 36 8.285 -0.344 -16.922 1.00 0.00 H new ATOM 0 HA PHE A 36 9.545 -2.911 -16.170 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.968 -0.491 -17.342 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.706 -2.009 -16.871 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.344 -0.473 -19.289 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.756 -3.859 -18.360 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.982 -1.350 -21.555 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.397 -4.738 -20.626 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.004 -3.487 -22.226 1.00 0.00 H new ATOM 484 N GLY A 37 10.218 -1.979 -13.979 1.00 0.00 N ATOM 485 CA GLY A 37 10.490 -1.450 -12.655 1.00 0.00 C ATOM 486 C GLY A 37 11.877 -1.809 -12.161 1.00 0.00 C ATOM 487 O GLY A 37 12.700 -2.323 -12.918 1.00 0.00 O ATOM 0 H GLY A 37 10.293 -2.993 -14.059 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.383 -0.365 -12.671 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.748 -1.833 -11.955 1.00 0.00 H new ATOM 491 N CYS A 38 12.138 -1.536 -10.887 1.00 0.00 N ATOM 492 CA CYS A 38 13.436 -1.831 -10.291 1.00 0.00 C ATOM 493 C CYS A 38 13.278 -2.300 -8.848 1.00 0.00 C ATOM 494 O CYS A 38 12.416 -1.812 -8.116 1.00 0.00 O ATOM 495 CB CYS A 38 14.336 -0.595 -10.342 1.00 0.00 C ATOM 496 SG CYS A 38 14.343 0.254 -11.953 1.00 0.00 S ATOM 0 H CYS A 38 11.467 -1.111 -10.247 1.00 0.00 H new ATOM 0 HA CYS A 38 13.899 -2.633 -10.866 1.00 0.00 H new ATOM 0 HB2 CYS A 38 14.013 0.108 -9.574 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.356 -0.891 -10.095 1.00 0.00 H new ATOM 501 N CYS A 39 14.116 -3.249 -8.445 1.00 0.00 N ATOM 502 CA CYS A 39 14.070 -3.785 -7.090 1.00 0.00 C ATOM 503 C CYS A 39 15.354 -3.458 -6.332 1.00 0.00 C ATOM 504 O CYS A 39 16.372 -3.114 -6.934 1.00 0.00 O ATOM 505 CB CYS A 39 13.859 -5.300 -7.125 1.00 0.00 C ATOM 506 SG CYS A 39 12.143 -5.819 -6.798 1.00 0.00 S ATOM 0 H CYS A 39 14.835 -3.663 -9.038 1.00 0.00 H new ATOM 0 HA CYS A 39 13.232 -3.320 -6.570 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.161 -5.676 -8.103 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.515 -5.765 -6.388 1.00 0.00 H new ATOM 511 N ARG A 40 15.298 -3.567 -5.009 1.00 0.00 N ATOM 512 CA ARG A 40 16.454 -3.282 -4.169 1.00 0.00 C ATOM 513 C ARG A 40 17.628 -4.186 -4.534 1.00 0.00 C ATOM 514 O ARG A 40 17.631 -5.375 -4.211 1.00 0.00 O ATOM 515 CB ARG A 40 16.097 -3.463 -2.693 1.00 0.00 C ATOM 516 CG ARG A 40 14.918 -2.615 -2.243 1.00 0.00 C ATOM 517 CD ARG A 40 15.326 -1.168 -2.017 1.00 0.00 C ATOM 518 NE ARG A 40 16.235 -1.027 -0.882 1.00 0.00 N ATOM 519 CZ ARG A 40 17.555 -0.953 -1.003 1.00 0.00 C ATOM 520 NH1 ARG A 40 18.119 -1.007 -2.202 1.00 0.00 N ATOM 521 NH2 ARG A 40 18.315 -0.826 0.077 1.00 0.00 N ATOM 0 H ARG A 40 14.464 -3.851 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 40 16.748 -2.246 -4.340 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.870 -4.513 -2.509 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.966 -3.214 -2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.129 -2.659 -2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.504 -3.025 -1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.806 -0.782 -2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.436 -0.563 -1.846 1.00 0.00 H new ATOM 0 HE ARG A 40 15.834 -0.983 0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.538 -1.106 -3.035 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.133 -0.950 -2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.885 -0.785 1.001 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.329 -0.769 -0.017 1.00 0.00 H new ATOM 535 N ILE A 41 18.621 -3.616 -5.208 1.00 0.00 N ATOM 536 CA ILE A 41 19.799 -4.371 -5.616 1.00 0.00 C ATOM 537 C ILE A 41 20.901 -4.279 -4.566 1.00 0.00 C ATOM 538 O ILE A 41 21.432 -5.295 -4.118 1.00 0.00 O ATOM 539 CB ILE A 41 20.348 -3.871 -6.965 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.296 -4.041 -8.063 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.624 -4.618 -7.327 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.772 -3.599 -9.429 1.00 0.00 C ATOM 0 H ILE A 41 18.633 -2.634 -5.483 1.00 0.00 H new ATOM 0 HA ILE A 41 19.487 -5.410 -5.722 1.00 0.00 H new ATOM 0 HB ILE A 41 20.584 -2.811 -6.874 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.000 -5.089 -8.112 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.407 -3.470 -7.795 1.00 0.00 H new ATOM 0 HG21 ILE A 41 22.000 -4.254 -8.283 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.375 -4.452 -6.554 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.412 -5.684 -7.403 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.975 -3.748 -10.158 1.00 0.00 H new ATOM 0 HD12 ILE A 41 20.041 -2.543 -9.396 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.643 -4.187 -9.719 1.00 0.00 H new ATOM 554 N GLY A 42 21.239 -3.054 -4.175 1.00 0.00 N ATOM 555 CA GLY A 42 22.275 -2.852 -3.179 1.00 0.00 C ATOM 556 C GLY A 42 23.309 -1.834 -3.617 1.00 0.00 C ATOM 557 O GLY A 42 24.063 -2.072 -4.561 1.00 0.00 O ATOM 0 H GLY A 42 20.814 -2.198 -4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.818 -2.523 -2.246 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.769 -3.802 -2.975 1.00 0.00 H new TER 561 GLY A 42