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+ 165:sc= 0.267 (180deg=0.188) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0883 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.469 USER MOD Single : A 10 SER OG : rot 69:sc= -0.41 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -6.85! C(o=-7.5!,f=-6.8!) 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 6.431 -1.770 3.555 1.00 0.00 N ATOM 2 CA ASP A 1 5.238 -0.958 3.344 1.00 0.00 C ATOM 3 C ASP A 1 5.593 0.525 3.286 1.00 0.00 C ATOM 4 O ASP A 1 5.132 1.316 4.108 1.00 0.00 O ATOM 5 CB ASP A 1 4.222 -1.208 4.459 1.00 0.00 C ATOM 6 CG ASP A 1 3.521 -2.545 4.315 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.215 -3.557 4.081 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.279 -2.579 4.436 1.00 0.00 O ATOM 0 H1 ASP A 1 6.151 -2.730 3.843 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.978 -1.819 2.672 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.015 -1.341 4.301 1.00 0.00 H new ATOM 0 HA ASP A 1 4.797 -1.245 2.389 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.728 -1.169 5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.480 -0.410 4.456 1.00 0.00 H new ATOM 13 N ASP A 2 6.416 0.893 2.310 1.00 0.00 N ATOM 14 CA ASP A 2 6.833 2.280 2.144 1.00 0.00 C ATOM 15 C ASP A 2 7.393 2.516 0.745 1.00 0.00 C ATOM 16 O ASP A 2 8.133 1.687 0.213 1.00 0.00 O ATOM 17 CB ASP A 2 7.880 2.649 3.195 1.00 0.00 C ATOM 18 CG ASP A 2 9.016 1.647 3.258 1.00 0.00 C ATOM 19 OD1 ASP A 2 8.891 0.655 4.007 1.00 0.00 O ATOM 20 OD2 ASP A 2 10.029 1.854 2.558 1.00 0.00 O ATOM 0 H ASP A 2 6.807 0.250 1.622 1.00 0.00 H new ATOM 0 HA ASP A 2 5.957 2.915 2.276 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.283 3.637 2.971 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.402 2.714 4.172 1.00 0.00 H new ATOM 25 N THR A 3 7.035 3.651 0.152 1.00 0.00 N ATOM 26 CA THR A 3 7.500 3.994 -1.186 1.00 0.00 C ATOM 27 C THR A 3 7.627 5.504 -1.353 1.00 0.00 C ATOM 28 O THR A 3 6.706 6.182 -1.808 1.00 0.00 O ATOM 29 CB THR A 3 6.549 3.448 -2.268 1.00 0.00 C ATOM 30 OG1 THR A 3 5.936 2.236 -1.815 1.00 0.00 O ATOM 31 CG2 THR A 3 7.300 3.188 -3.566 1.00 0.00 C ATOM 0 H THR A 3 6.424 4.348 0.578 1.00 0.00 H new ATOM 0 HA THR A 3 8.480 3.533 -1.308 1.00 0.00 H new ATOM 0 HB THR A 3 5.779 4.196 -2.455 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.332 1.896 -2.508 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.609 2.803 -4.316 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.742 4.118 -3.923 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.088 2.456 -3.390 1.00 0.00 H new ATOM 39 N PRO A 4 8.795 6.045 -0.976 1.00 0.00 N ATOM 40 CA PRO A 4 9.071 7.481 -1.076 1.00 0.00 C ATOM 41 C PRO A 4 9.210 7.946 -2.522 1.00 0.00 C ATOM 42 O PRO A 4 8.971 7.180 -3.455 1.00 0.00 O ATOM 43 CB PRO A 4 10.400 7.640 -0.333 1.00 0.00 C ATOM 44 CG PRO A 4 11.053 6.305 -0.435 1.00 0.00 C ATOM 45 CD PRO A 4 9.937 5.297 -0.424 1.00 0.00 C ATOM 0 HA PRO A 4 8.261 8.081 -0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.016 8.417 -0.785 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.241 7.924 0.707 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.641 6.227 -1.350 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.736 6.140 0.398 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.178 4.425 -1.032 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.732 4.936 0.584 1.00 0.00 H new ATOM 53 N SER A 5 9.598 9.204 -2.700 1.00 0.00 N ATOM 54 CA SER A 5 9.766 9.772 -4.033 1.00 0.00 C ATOM 55 C SER A 5 11.108 9.362 -4.632 1.00 0.00 C ATOM 56 O SER A 5 11.951 10.208 -4.929 1.00 0.00 O ATOM 57 CB SER A 5 9.663 11.297 -3.977 1.00 0.00 C ATOM 58 OG SER A 5 8.413 11.705 -3.447 1.00 0.00 O ATOM 0 H SER A 5 9.802 9.850 -1.938 1.00 0.00 H new ATOM 0 HA SER A 5 8.970 9.385 -4.670 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.470 11.697 -3.363 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.790 11.710 -4.978 1.00 0.00 H new ATOM 0 HG SER A 5 8.373 12.684 -3.420 1.00 0.00 H new ATOM 64 N SER A 6 11.298 8.059 -4.807 1.00 0.00 N ATOM 65 CA SER A 6 12.538 7.535 -5.368 1.00 0.00 C ATOM 66 C SER A 6 12.365 7.193 -6.844 1.00 0.00 C ATOM 67 O SER A 6 11.379 7.580 -7.471 1.00 0.00 O ATOM 68 CB SER A 6 12.988 6.294 -4.594 1.00 0.00 C ATOM 69 OG SER A 6 13.039 6.552 -3.202 1.00 0.00 O ATOM 0 H SER A 6 10.609 7.346 -4.568 1.00 0.00 H new ATOM 0 HA SER A 6 13.303 8.307 -5.280 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.301 5.471 -4.789 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.971 5.979 -4.945 1.00 0.00 H new ATOM 0 HG SER A 6 13.327 5.743 -2.730 1.00 0.00 H new ATOM 75 N ARG A 7 13.331 6.464 -7.393 1.00 0.00 N ATOM 76 CA ARG A 7 13.288 6.070 -8.796 1.00 0.00 C ATOM 77 C ARG A 7 14.444 5.134 -9.134 1.00 0.00 C ATOM 78 O ARG A 7 15.354 4.937 -8.328 1.00 0.00 O ATOM 79 CB ARG A 7 13.338 7.306 -9.697 1.00 0.00 C ATOM 80 CG ARG A 7 14.733 7.887 -9.856 1.00 0.00 C ATOM 81 CD ARG A 7 14.690 9.276 -10.474 1.00 0.00 C ATOM 82 NE ARG A 7 15.996 9.690 -10.980 1.00 0.00 N ATOM 83 CZ ARG A 7 16.571 9.159 -12.053 1.00 0.00 C ATOM 84 NH1 ARG A 7 15.957 8.199 -12.731 1.00 0.00 N ATOM 85 NH2 ARG A 7 17.761 9.589 -12.452 1.00 0.00 N ATOM 0 H ARG A 7 14.153 6.134 -6.887 1.00 0.00 H new ATOM 0 HA ARG A 7 12.352 5.540 -8.970 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.948 7.044 -10.681 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.679 8.071 -9.287 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.221 7.935 -8.883 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.334 7.227 -10.482 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.965 9.288 -11.288 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.345 9.994 -9.729 1.00 0.00 H new ATOM 0 HE ARG A 7 16.494 10.428 -10.482 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.041 7.867 -12.429 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.401 7.793 -13.555 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.236 10.329 -11.934 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.201 9.180 -13.276 1.00 0.00 H new ATOM 99 N CYS A 8 14.402 4.558 -10.331 1.00 0.00 N ATOM 100 CA CYS A 8 15.444 3.641 -10.777 1.00 0.00 C ATOM 101 C CYS A 8 16.770 4.374 -10.960 1.00 0.00 C ATOM 102 O CYS A 8 16.861 5.332 -11.726 1.00 0.00 O ATOM 103 CB CYS A 8 15.035 2.969 -12.088 1.00 0.00 C ATOM 104 SG CYS A 8 13.463 2.053 -11.995 1.00 0.00 S ATOM 0 H CYS A 8 13.656 4.711 -11.010 1.00 0.00 H new ATOM 0 HA CYS A 8 15.573 2.877 -10.011 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.954 3.730 -12.864 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.825 2.283 -12.394 1.00 0.00 H new ATOM 109 N GLY A 9 17.797 3.915 -10.251 1.00 0.00 N ATOM 110 CA GLY A 9 19.104 4.537 -10.350 1.00 0.00 C ATOM 111 C GLY A 9 19.209 5.800 -9.519 1.00 0.00 C ATOM 112 O GLY A 9 19.854 6.767 -9.924 1.00 0.00 O ATOM 0 H GLY A 9 17.747 3.123 -9.610 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.866 3.828 -10.026 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.312 4.774 -11.393 1.00 0.00 H new ATOM 116 N SER A 10 18.572 5.794 -8.352 1.00 0.00 N ATOM 117 CA SER A 10 18.592 6.950 -7.464 1.00 0.00 C ATOM 118 C SER A 10 19.195 6.585 -6.110 1.00 0.00 C ATOM 119 O SER A 10 19.820 7.415 -5.452 1.00 0.00 O ATOM 120 CB SER A 10 17.177 7.498 -7.273 1.00 0.00 C ATOM 121 OG SER A 10 17.069 8.818 -7.775 1.00 0.00 O ATOM 0 H SER A 10 18.036 5.001 -8.000 1.00 0.00 H new ATOM 0 HA SER A 10 19.213 7.719 -7.924 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.462 6.852 -7.783 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.919 7.486 -6.214 1.00 0.00 H new ATOM 0 HG SER A 10 17.139 8.803 -8.752 1.00 0.00 H new ATOM 127 N GLY A 11 19.002 5.334 -5.701 1.00 0.00 N ATOM 128 CA GLY A 11 19.531 4.880 -4.429 1.00 0.00 C ATOM 129 C GLY A 11 19.809 3.390 -4.416 1.00 0.00 C ATOM 130 O GLY A 11 20.926 2.957 -4.697 1.00 0.00 O ATOM 0 H GLY A 11 18.489 4.628 -6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.452 5.420 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.822 5.121 -3.637 1.00 0.00 H new ATOM 134 N GLY A 12 18.790 2.602 -4.086 1.00 0.00 N ATOM 135 CA GLY A 12 18.951 1.160 -4.041 1.00 0.00 C ATOM 136 C GLY A 12 18.339 0.471 -5.245 1.00 0.00 C ATOM 137 O GLY A 12 18.523 -0.730 -5.440 1.00 0.00 O ATOM 0 H GLY A 12 17.856 2.936 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.012 0.917 -3.988 1.00 0.00 H new ATOM 0 HA3 GLY A 12 18.490 0.774 -3.132 1.00 0.00 H new ATOM 141 N TRP A 13 17.608 1.232 -6.051 1.00 0.00 N ATOM 142 CA TRP A 13 16.964 0.686 -7.241 1.00 0.00 C ATOM 143 C TRP A 13 17.917 0.704 -8.431 1.00 0.00 C ATOM 144 O TRP A 13 18.530 1.727 -8.732 1.00 0.00 O ATOM 145 CB TRP A 13 15.699 1.479 -7.571 1.00 0.00 C ATOM 146 CG TRP A 13 14.899 1.852 -6.361 1.00 0.00 C ATOM 147 CD1 TRP A 13 14.897 3.058 -5.719 1.00 0.00 C ATOM 148 CD2 TRP A 13 13.985 1.014 -5.646 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.037 3.019 -4.648 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.464 1.777 -4.582 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.553 -0.306 -5.802 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.537 1.261 -3.681 1.00 0.00 C ATOM 153 CZ3 TRP A 13 12.633 -0.817 -4.906 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.132 -0.035 -3.857 1.00 0.00 C ATOM 0 H TRP A 13 17.446 2.228 -5.903 1.00 0.00 H new ATOM 0 HA TRP A 13 16.691 -0.349 -7.034 1.00 0.00 H new ATOM 0 HB2 TRP A 13 15.977 2.386 -8.107 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.075 0.890 -8.243 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.485 3.916 -6.010 1.00 0.00 H new ATOM 0 HE1 TRP A 13 13.855 3.790 -4.006 1.00 0.00 H new ATOM 0 HE3 TRP A 13 13.932 -0.916 -6.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.151 1.862 -2.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.294 -1.837 -5.016 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.413 -0.463 -3.174 1.00 0.00 H new ATOM 165 N GLY A 14 18.035 -0.435 -9.107 1.00 0.00 N ATOM 166 CA GLY A 14 18.915 -0.528 -10.257 1.00 0.00 C ATOM 167 C GLY A 14 18.536 0.444 -11.356 1.00 0.00 C ATOM 168 O GLY A 14 17.708 1.336 -11.168 1.00 0.00 O ATOM 0 H GLY A 14 17.537 -1.295 -8.878 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.941 -0.334 -9.943 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.888 -1.544 -10.650 1.00 0.00 H new ATOM 172 N PRO A 15 19.151 0.278 -12.537 1.00 0.00 N ATOM 173 CA PRO A 15 18.889 1.140 -13.694 1.00 0.00 C ATOM 174 C PRO A 15 17.498 0.920 -14.277 1.00 0.00 C ATOM 175 O PRO A 15 16.725 1.865 -14.438 1.00 0.00 O ATOM 176 CB PRO A 15 19.964 0.718 -14.700 1.00 0.00 C ATOM 177 CG PRO A 15 20.303 -0.683 -14.327 1.00 0.00 C ATOM 178 CD PRO A 15 20.149 -0.763 -12.833 1.00 0.00 C ATOM 0 HA PRO A 15 18.923 2.197 -13.431 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.593 0.776 -15.723 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.838 1.366 -14.640 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.641 -1.391 -14.826 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.321 -0.932 -14.628 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.808 -1.749 -12.516 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.092 -0.573 -12.321 1.00 0.00 H new ATOM 186 N CYS A 16 17.184 -0.332 -14.592 1.00 0.00 N ATOM 187 CA CYS A 16 15.885 -0.676 -15.158 1.00 0.00 C ATOM 188 C CYS A 16 15.766 -2.183 -15.368 1.00 0.00 C ATOM 189 O CYS A 16 16.603 -2.797 -16.031 1.00 0.00 O ATOM 190 CB CYS A 16 15.675 0.054 -16.486 1.00 0.00 C ATOM 191 SG CYS A 16 14.502 1.445 -16.392 1.00 0.00 S ATOM 0 H CYS A 16 17.812 -1.126 -14.465 1.00 0.00 H new ATOM 0 HA CYS A 16 15.114 -0.363 -14.454 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.636 0.427 -16.840 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.317 -0.660 -17.228 1.00 0.00 H new ATOM 196 N LEU A 17 14.720 -2.773 -14.801 1.00 0.00 N ATOM 197 CA LEU A 17 14.489 -4.208 -14.926 1.00 0.00 C ATOM 198 C LEU A 17 13.084 -4.490 -15.448 1.00 0.00 C ATOM 199 O LEU A 17 12.113 -3.833 -15.075 1.00 0.00 O ATOM 200 CB LEU A 17 14.691 -4.896 -13.575 1.00 0.00 C ATOM 201 CG LEU A 17 14.283 -6.368 -13.504 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.503 -7.267 -13.638 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.546 -6.655 -12.204 1.00 0.00 C ATOM 0 H LEU A 17 14.018 -2.280 -14.250 1.00 0.00 H new ATOM 0 HA LEU A 17 15.209 -4.606 -15.641 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.744 -4.818 -13.304 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.126 -4.346 -12.822 1.00 0.00 H new ATOM 0 HG LEU A 17 13.609 -6.579 -14.334 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.193 -8.311 -13.585 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.989 -7.081 -14.596 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.202 -7.055 -12.829 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.263 -7.707 -12.171 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.196 -6.427 -11.359 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.650 -6.037 -12.150 1.00 0.00 H new ATOM 215 N PRO A 18 12.972 -5.493 -16.332 1.00 0.00 N ATOM 216 CA PRO A 18 11.689 -5.887 -16.922 1.00 0.00 C ATOM 217 C PRO A 18 10.762 -6.547 -15.907 1.00 0.00 C ATOM 218 O PRO A 18 11.138 -7.517 -15.249 1.00 0.00 O ATOM 219 CB PRO A 18 12.092 -6.888 -18.009 1.00 0.00 C ATOM 220 CG PRO A 18 13.398 -7.439 -17.551 1.00 0.00 C ATOM 221 CD PRO A 18 14.087 -6.319 -16.822 1.00 0.00 C ATOM 0 HA PRO A 18 11.132 -5.029 -17.298 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.346 -7.676 -18.118 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.186 -6.402 -18.980 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.251 -8.298 -16.897 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.996 -7.780 -18.396 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.701 -6.691 -16.002 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.745 -5.755 -17.483 1.00 0.00 H new ATOM 229 N ILE A 19 9.550 -6.016 -15.787 1.00 0.00 N ATOM 230 CA ILE A 19 8.570 -6.555 -14.853 1.00 0.00 C ATOM 231 C ILE A 19 8.291 -8.027 -15.138 1.00 0.00 C ATOM 232 O ILE A 19 7.797 -8.754 -14.276 1.00 0.00 O ATOM 233 CB ILE A 19 7.245 -5.772 -14.913 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.506 -4.273 -14.753 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.288 -6.266 -13.838 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.250 -3.431 -14.811 1.00 0.00 C ATOM 0 H ILE A 19 9.223 -5.213 -16.325 1.00 0.00 H new ATOM 0 HA ILE A 19 8.997 -6.455 -13.855 1.00 0.00 H new ATOM 0 HB ILE A 19 6.785 -5.940 -15.887 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.006 -4.099 -13.800 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.190 -3.946 -15.536 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.356 -5.703 -13.894 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.082 -7.325 -13.993 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.739 -6.125 -12.856 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.511 -2.380 -14.691 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.759 -3.575 -15.774 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.574 -3.731 -14.011 1.00 0.00 H new ATOM 248 N VAL A 20 8.611 -8.460 -16.353 1.00 0.00 N ATOM 249 CA VAL A 20 8.398 -9.846 -16.751 1.00 0.00 C ATOM 250 C VAL A 20 9.145 -10.804 -15.830 1.00 0.00 C ATOM 251 O VAL A 20 8.780 -11.973 -15.705 1.00 0.00 O ATOM 252 CB VAL A 20 8.851 -10.089 -18.203 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.368 -10.046 -18.303 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.312 -11.416 -18.714 1.00 0.00 C ATOM 0 H VAL A 20 9.019 -7.871 -17.079 1.00 0.00 H new ATOM 0 HA VAL A 20 7.327 -10.036 -16.676 1.00 0.00 H new ATOM 0 HB VAL A 20 8.447 -9.294 -18.829 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.670 -10.220 -19.336 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.726 -9.069 -17.980 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.797 -10.819 -17.665 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.642 -11.571 -19.741 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.685 -12.226 -18.087 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.223 -11.403 -18.681 1.00 0.00 H new ATOM 264 N ASP A 21 10.193 -10.301 -15.187 1.00 0.00 N ATOM 265 CA ASP A 21 10.992 -11.111 -14.275 1.00 0.00 C ATOM 266 C ASP A 21 10.856 -10.609 -12.841 1.00 0.00 C ATOM 267 O ASP A 21 11.418 -11.191 -11.912 1.00 0.00 O ATOM 268 CB ASP A 21 12.462 -11.093 -14.698 1.00 0.00 C ATOM 269 CG ASP A 21 13.303 -12.076 -13.908 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.959 -13.276 -13.897 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.306 -11.645 -13.300 1.00 0.00 O ATOM 0 H ASP A 21 10.509 -9.336 -15.281 1.00 0.00 H new ATOM 0 HA ASP A 21 10.622 -12.135 -14.319 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.535 -11.328 -15.760 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.863 -10.088 -14.566 1.00 0.00 H new ATOM 276 N LEU A 22 10.109 -9.524 -12.668 1.00 0.00 N ATOM 277 CA LEU A 22 9.900 -8.943 -11.347 1.00 0.00 C ATOM 278 C LEU A 22 9.570 -10.023 -10.322 1.00 0.00 C ATOM 279 O LEU A 22 9.095 -11.104 -10.674 1.00 0.00 O ATOM 280 CB LEU A 22 8.773 -7.909 -11.395 1.00 0.00 C ATOM 281 CG LEU A 22 9.039 -6.591 -10.666 1.00 0.00 C ATOM 282 CD1 LEU A 22 9.911 -5.679 -11.515 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.729 -5.903 -10.313 1.00 0.00 C ATOM 0 H LEU A 22 9.638 -9.029 -13.426 1.00 0.00 H new ATOM 0 HA LEU A 22 10.824 -8.451 -11.044 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.556 -7.686 -12.440 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.875 -8.360 -10.972 1.00 0.00 H new ATOM 0 HG LEU A 22 9.571 -6.810 -9.740 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.090 -4.746 -10.981 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.863 -6.170 -11.717 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.406 -5.466 -12.457 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.938 -4.967 -9.795 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.169 -5.696 -11.225 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.140 -6.552 -9.666 1.00 0.00 H new ATOM 295 N LEU A 23 9.823 -9.724 -9.052 1.00 0.00 N ATOM 296 CA LEU A 23 9.551 -10.669 -7.975 1.00 0.00 C ATOM 297 C LEU A 23 8.922 -9.963 -6.777 1.00 0.00 C ATOM 298 O LEU A 23 8.350 -10.604 -5.896 1.00 0.00 O ATOM 299 CB LEU A 23 10.841 -11.371 -7.548 1.00 0.00 C ATOM 300 CG LEU A 23 10.823 -12.026 -6.166 1.00 0.00 C ATOM 301 CD1 LEU A 23 11.724 -13.251 -6.145 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.249 -11.030 -5.097 1.00 0.00 C ATOM 0 H LEU A 23 10.216 -8.835 -8.743 1.00 0.00 H new ATOM 0 HA LEU A 23 8.846 -11.413 -8.347 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.077 -12.136 -8.288 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.652 -10.643 -7.573 1.00 0.00 H new ATOM 0 HG LEU A 23 9.804 -12.346 -5.950 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.699 -13.704 -5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.374 -13.973 -6.883 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.746 -12.955 -6.383 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.230 -11.514 -4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.259 -10.679 -5.309 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.563 -10.183 -5.095 1.00 0.00 H new ATOM 314 N CYS A 24 9.031 -8.639 -6.754 1.00 0.00 N ATOM 315 CA CYS A 24 8.472 -7.845 -5.666 1.00 0.00 C ATOM 316 C CYS A 24 7.160 -7.190 -6.089 1.00 0.00 C ATOM 317 O CYS A 24 6.739 -7.307 -7.241 1.00 0.00 O ATOM 318 CB CYS A 24 9.470 -6.773 -5.224 1.00 0.00 C ATOM 319 SG CYS A 24 11.198 -7.135 -5.675 1.00 0.00 S ATOM 0 H CYS A 24 9.501 -8.093 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 24 8.271 -8.513 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.182 -5.819 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.405 -6.655 -4.142 1.00 0.00 H new ATOM 324 N ILE A 25 6.519 -6.502 -5.151 1.00 0.00 N ATOM 325 CA ILE A 25 5.257 -5.828 -5.427 1.00 0.00 C ATOM 326 C ILE A 25 5.336 -4.346 -5.075 1.00 0.00 C ATOM 327 O ILE A 25 4.774 -3.500 -5.771 1.00 0.00 O ATOM 328 CB ILE A 25 4.094 -6.468 -4.645 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.010 -7.965 -4.950 1.00 0.00 C ATOM 330 CG2 ILE A 25 2.782 -5.777 -4.987 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.005 -8.701 -4.091 1.00 0.00 C ATOM 0 H ILE A 25 6.853 -6.397 -4.193 1.00 0.00 H new ATOM 0 HA ILE A 25 5.069 -5.936 -6.495 1.00 0.00 H new ATOM 0 HB ILE A 25 4.280 -6.343 -3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.747 -8.100 -5.999 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.994 -8.412 -4.808 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.970 -6.240 -4.427 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.848 -4.721 -4.725 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.587 -5.874 -6.055 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.999 -9.757 -4.362 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.279 -8.597 -3.041 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.012 -8.280 -4.251 1.00 0.00 H new ATOM 343 N VAL A 26 6.040 -4.038 -3.990 1.00 0.00 N ATOM 344 CA VAL A 26 6.196 -2.658 -3.546 1.00 0.00 C ATOM 345 C VAL A 26 7.430 -2.016 -4.171 1.00 0.00 C ATOM 346 O VAL A 26 7.894 -0.969 -3.719 1.00 0.00 O ATOM 347 CB VAL A 26 6.306 -2.570 -2.013 1.00 0.00 C ATOM 348 CG1 VAL A 26 7.671 -3.054 -1.546 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.045 -1.148 -1.541 1.00 0.00 C ATOM 0 H VAL A 26 6.511 -4.726 -3.402 1.00 0.00 H new ATOM 0 HA VAL A 26 5.306 -2.119 -3.870 1.00 0.00 H new ATOM 0 HB VAL A 26 5.548 -3.219 -1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.730 -2.984 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.813 -4.091 -1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.449 -2.434 -1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.127 -1.104 -0.455 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.778 -0.476 -1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.043 -0.843 -1.842 1.00 0.00 H new ATOM 359 N HIS A 27 7.957 -2.651 -5.213 1.00 0.00 N ATOM 360 CA HIS A 27 9.138 -2.142 -5.901 1.00 0.00 C ATOM 361 C HIS A 27 8.899 -0.724 -6.412 1.00 0.00 C ATOM 362 O HIS A 27 7.885 -0.102 -6.097 1.00 0.00 O ATOM 363 CB HIS A 27 9.512 -3.060 -7.065 1.00 0.00 C ATOM 364 CG HIS A 27 8.629 -2.897 -8.264 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.299 -2.664 -8.359 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.097 -2.971 -9.559 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 6.991 -2.601 -9.696 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.094 -2.789 -10.398 1.00 0.00 N flip ATOM 0 H HIS A 27 7.585 -3.519 -5.599 1.00 0.00 H new ATOM 0 HA HIS A 27 9.962 -2.119 -5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.544 -2.863 -7.355 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.467 -4.096 -6.729 1.00 0.00 H new ATOM 0 HD1 HIS A 27 6.647 -2.555 -7.582 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.124 -3.150 -9.843 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.007 -2.426 -10.106 1.00 0.00 H new ATOM 376 N VAL A 28 9.841 -0.219 -7.203 1.00 0.00 N ATOM 377 CA VAL A 28 9.733 1.125 -7.758 1.00 0.00 C ATOM 378 C VAL A 28 9.743 1.092 -9.282 1.00 0.00 C ATOM 379 O VAL A 28 10.456 0.296 -9.893 1.00 0.00 O ATOM 380 CB VAL A 28 10.880 2.029 -7.268 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.066 3.212 -8.205 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.615 2.501 -5.846 1.00 0.00 C ATOM 0 H VAL A 28 10.687 -0.720 -7.474 1.00 0.00 H new ATOM 0 HA VAL A 28 8.784 1.535 -7.412 1.00 0.00 H new ATOM 0 HB VAL A 28 11.802 1.448 -7.268 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.881 3.839 -7.842 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.304 2.850 -9.205 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.147 3.796 -8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.435 3.138 -5.515 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.683 3.065 -5.818 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.537 1.638 -5.185 1.00 0.00 H new ATOM 392 N THR A 29 8.946 1.964 -9.892 1.00 0.00 N ATOM 393 CA THR A 29 8.861 2.036 -11.345 1.00 0.00 C ATOM 394 C THR A 29 8.916 3.480 -11.829 1.00 0.00 C ATOM 395 O THR A 29 8.159 3.878 -12.715 1.00 0.00 O ATOM 396 CB THR A 29 7.568 1.381 -11.866 1.00 0.00 C ATOM 397 OG1 THR A 29 6.497 1.611 -10.943 1.00 0.00 O ATOM 398 CG2 THR A 29 7.761 -0.115 -12.064 1.00 0.00 C ATOM 0 H THR A 29 8.350 2.631 -9.401 1.00 0.00 H new ATOM 0 HA THR A 29 9.719 1.491 -11.738 1.00 0.00 H new ATOM 0 HB THR A 29 7.321 1.830 -12.828 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.678 1.193 -11.282 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.835 -0.556 -12.432 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.557 -0.286 -12.788 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.029 -0.576 -11.114 1.00 0.00 H new ATOM 406 N VAL A 30 9.817 4.262 -11.243 1.00 0.00 N ATOM 407 CA VAL A 30 9.972 5.663 -11.616 1.00 0.00 C ATOM 408 C VAL A 30 11.279 5.890 -12.368 1.00 0.00 C ATOM 409 O VAL A 30 12.313 5.322 -12.022 1.00 0.00 O ATOM 410 CB VAL A 30 9.939 6.580 -10.379 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.770 8.033 -10.796 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.827 6.156 -9.432 1.00 0.00 C ATOM 0 H VAL A 30 10.451 3.949 -10.508 1.00 0.00 H new ATOM 0 HA VAL A 30 9.134 5.912 -12.266 1.00 0.00 H new ATOM 0 HB VAL A 30 10.889 6.486 -9.853 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.749 8.666 -9.909 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.604 8.328 -11.433 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.836 8.147 -11.346 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.818 6.814 -8.563 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.868 6.220 -9.946 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.997 5.130 -9.107 1.00 0.00 H new ATOM 422 N GLY A 31 11.223 6.727 -13.400 1.00 0.00 N ATOM 423 CA GLY A 31 12.409 7.015 -14.186 1.00 0.00 C ATOM 424 C GLY A 31 12.683 5.954 -15.233 1.00 0.00 C ATOM 425 O GLY A 31 13.578 6.108 -16.065 1.00 0.00 O ATOM 0 H GLY A 31 10.378 7.210 -13.705 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.291 7.982 -14.675 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.270 7.097 -13.522 1.00 0.00 H new ATOM 429 N CYS A 32 11.913 4.872 -15.192 1.00 0.00 N ATOM 430 CA CYS A 32 12.078 3.779 -16.143 1.00 0.00 C ATOM 431 C CYS A 32 11.071 3.894 -17.284 1.00 0.00 C ATOM 432 O CYS A 32 10.271 4.828 -17.327 1.00 0.00 O ATOM 433 CB CYS A 32 11.913 2.432 -15.437 1.00 0.00 C ATOM 434 SG CYS A 32 13.462 1.752 -14.760 1.00 0.00 S ATOM 0 H CYS A 32 11.168 4.729 -14.510 1.00 0.00 H new ATOM 0 HA CYS A 32 13.083 3.842 -16.561 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.193 2.545 -14.626 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.491 1.715 -16.141 1.00 0.00 H new ATOM 439 N SER A 33 11.118 2.938 -18.206 1.00 0.00 N ATOM 440 CA SER A 33 10.213 2.933 -19.349 1.00 0.00 C ATOM 441 C SER A 33 8.889 2.265 -18.992 1.00 0.00 C ATOM 442 O SER A 33 8.814 1.473 -18.053 1.00 0.00 O ATOM 443 CB SER A 33 10.858 2.212 -20.534 1.00 0.00 C ATOM 444 OG SER A 33 10.662 2.933 -21.738 1.00 0.00 O ATOM 0 H SER A 33 11.773 2.157 -18.184 1.00 0.00 H new ATOM 0 HA SER A 33 10.014 3.968 -19.627 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.925 2.087 -20.351 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.433 1.213 -20.631 1.00 0.00 H new ATOM 0 HG SER A 33 11.085 2.452 -22.480 1.00 0.00 H new ATOM 450 N GLY A 34 7.846 2.590 -19.748 1.00 0.00 N ATOM 451 CA GLY A 34 6.538 2.013 -19.496 1.00 0.00 C ATOM 452 C GLY A 34 6.522 0.509 -19.686 1.00 0.00 C ATOM 453 O GLY A 34 6.323 0.018 -20.796 1.00 0.00 O ATOM 0 H GLY A 34 7.883 3.243 -20.531 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.229 2.251 -18.478 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.808 2.469 -20.165 1.00 0.00 H new ATOM 457 N GLY A 35 6.733 -0.225 -18.597 1.00 0.00 N ATOM 458 CA GLY A 35 6.740 -1.675 -18.670 1.00 0.00 C ATOM 459 C GLY A 35 7.941 -2.285 -17.976 1.00 0.00 C ATOM 460 O GLY A 35 8.083 -3.507 -17.924 1.00 0.00 O ATOM 0 H GLY A 35 6.899 0.158 -17.666 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.827 -2.063 -18.218 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.733 -1.983 -19.716 1.00 0.00 H new ATOM 464 N PHE A 36 8.809 -1.432 -17.442 1.00 0.00 N ATOM 465 CA PHE A 36 10.007 -1.894 -16.749 1.00 0.00 C ATOM 466 C PHE A 36 10.150 -1.209 -15.393 1.00 0.00 C ATOM 467 O PHE A 36 10.054 0.013 -15.291 1.00 0.00 O ATOM 468 CB PHE A 36 11.249 -1.628 -17.602 1.00 0.00 C ATOM 469 CG PHE A 36 11.160 -2.203 -18.987 1.00 0.00 C ATOM 470 CD1 PHE A 36 10.447 -1.548 -19.978 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.789 -3.398 -19.297 1.00 0.00 C ATOM 472 CE1 PHE A 36 10.364 -2.073 -21.254 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.709 -3.928 -20.571 1.00 0.00 C ATOM 474 CZ PHE A 36 10.994 -3.265 -21.550 1.00 0.00 C ATOM 0 H PHE A 36 8.706 -0.418 -17.476 1.00 0.00 H new ATOM 0 HA PHE A 36 9.911 -2.967 -16.585 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.407 -0.552 -17.674 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.121 -2.046 -17.099 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.950 -0.616 -19.751 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.348 -3.921 -18.535 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.807 -1.551 -22.018 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.205 -4.859 -20.801 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.928 -3.679 -22.545 1.00 0.00 H new ATOM 484 N GLY A 37 10.379 -2.006 -14.355 1.00 0.00 N ATOM 485 CA GLY A 37 10.531 -1.460 -13.019 1.00 0.00 C ATOM 486 C GLY A 37 11.868 -1.810 -12.397 1.00 0.00 C ATOM 487 O GLY A 37 12.763 -2.316 -13.076 1.00 0.00 O ATOM 0 H GLY A 37 10.462 -3.021 -14.415 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.425 -0.376 -13.059 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.729 -1.835 -12.383 1.00 0.00 H new ATOM 491 N CYS A 38 12.007 -1.541 -11.104 1.00 0.00 N ATOM 492 CA CYS A 38 13.245 -1.829 -10.390 1.00 0.00 C ATOM 493 C CYS A 38 12.967 -2.145 -8.923 1.00 0.00 C ATOM 494 O CYS A 38 12.078 -1.555 -8.308 1.00 0.00 O ATOM 495 CB CYS A 38 14.206 -0.643 -10.494 1.00 0.00 C ATOM 496 SG CYS A 38 13.392 0.984 -10.396 1.00 0.00 S ATOM 0 H CYS A 38 11.276 -1.123 -10.528 1.00 0.00 H new ATOM 0 HA CYS A 38 13.705 -2.703 -10.851 1.00 0.00 H new ATOM 0 HB2 CYS A 38 14.945 -0.716 -9.696 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.748 -0.710 -11.437 1.00 0.00 H new ATOM 501 N CYS A 39 13.733 -3.078 -8.369 1.00 0.00 N ATOM 502 CA CYS A 39 13.570 -3.474 -6.976 1.00 0.00 C ATOM 503 C CYS A 39 14.829 -3.163 -6.171 1.00 0.00 C ATOM 504 O CYS A 39 15.883 -2.874 -6.737 1.00 0.00 O ATOM 505 CB CYS A 39 13.248 -4.967 -6.882 1.00 0.00 C ATOM 506 SG CYS A 39 12.064 -5.390 -5.563 1.00 0.00 S ATOM 0 H CYS A 39 14.474 -3.575 -8.864 1.00 0.00 H new ATOM 0 HA CYS A 39 12.741 -2.903 -6.557 1.00 0.00 H new ATOM 0 HB2 CYS A 39 12.846 -5.302 -7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.174 -5.518 -6.715 1.00 0.00 H new ATOM 511 N ARG A 40 14.710 -3.224 -4.849 1.00 0.00 N ATOM 512 CA ARG A 40 15.837 -2.948 -3.967 1.00 0.00 C ATOM 513 C ARG A 40 16.997 -3.898 -4.253 1.00 0.00 C ATOM 514 O ARG A 40 16.948 -5.076 -3.899 1.00 0.00 O ATOM 515 CB ARG A 40 15.410 -3.074 -2.503 1.00 0.00 C ATOM 516 CG ARG A 40 14.231 -2.188 -2.135 1.00 0.00 C ATOM 517 CD ARG A 40 14.672 -0.759 -1.862 1.00 0.00 C ATOM 518 NE ARG A 40 15.325 -0.626 -0.562 1.00 0.00 N ATOM 519 CZ ARG A 40 16.336 0.203 -0.329 1.00 0.00 C ATOM 520 NH1 ARG A 40 16.807 0.969 -1.302 1.00 0.00 N ATOM 521 NH2 ARG A 40 16.878 0.266 0.881 1.00 0.00 N ATOM 0 H ARG A 40 13.844 -3.462 -4.365 1.00 0.00 H new ATOM 0 HA ARG A 40 16.171 -1.927 -4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.152 -4.113 -2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.256 -2.823 -1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 40 13.502 -2.196 -2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 40 13.733 -2.591 -1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.356 -0.435 -2.646 1.00 0.00 H new ATOM 0 HD3 ARG A 40 13.806 -0.099 -1.902 1.00 0.00 H new ATOM 0 HE ARG A 40 14.986 -1.201 0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.393 0.923 -2.233 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.584 1.605 -1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 40 16.518 -0.322 1.632 1.00 0.00 H new ATOM 0 HH22 ARG A 40 17.655 0.903 1.059 1.00 0.00 H new ATOM 535 N ILE A 41 18.037 -3.377 -4.895 1.00 0.00 N ATOM 536 CA ILE A 41 19.208 -4.178 -5.227 1.00 0.00 C ATOM 537 C ILE A 41 20.243 -4.131 -4.108 1.00 0.00 C ATOM 538 O ILE A 41 20.717 -5.166 -3.642 1.00 0.00 O ATOM 539 CB ILE A 41 19.863 -3.702 -6.537 1.00 0.00 C ATOM 540 CG1 ILE A 41 18.806 -3.542 -7.633 1.00 0.00 C ATOM 541 CG2 ILE A 41 20.944 -4.679 -6.975 1.00 0.00 C ATOM 542 CD1 ILE A 41 18.032 -4.811 -7.915 1.00 0.00 C ATOM 0 H ILE A 41 18.092 -2.404 -5.195 1.00 0.00 H new ATOM 0 HA ILE A 41 18.862 -5.204 -5.355 1.00 0.00 H new ATOM 0 HB ILE A 41 20.327 -2.732 -6.362 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.108 -2.757 -7.342 1.00 0.00 H new ATOM 0 HG13 ILE A 41 19.293 -3.211 -8.551 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.397 -4.328 -7.902 1.00 0.00 H new ATOM 0 HG22 ILE A 41 21.708 -4.747 -6.201 1.00 0.00 H new ATOM 0 HG23 ILE A 41 20.502 -5.662 -7.136 1.00 0.00 H new ATOM 0 HD11 ILE A 41 17.301 -4.624 -8.702 1.00 0.00 H new ATOM 0 HD12 ILE A 41 18.720 -5.593 -8.237 1.00 0.00 H new ATOM 0 HD13 ILE A 41 17.517 -5.132 -7.010 1.00 0.00 H new ATOM 554 N GLY A 42 20.587 -2.920 -3.679 1.00 0.00 N ATOM 555 CA GLY A 42 21.563 -2.759 -2.617 1.00 0.00 C ATOM 556 C GLY A 42 20.935 -2.287 -1.320 1.00 0.00 C ATOM 557 O GLY A 42 20.109 -2.986 -0.732 1.00 0.00 O ATOM 0 H GLY A 42 20.207 -2.048 -4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.071 -3.708 -2.447 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.323 -2.043 -2.931 1.00 0.00 H new TER 561 GLY A 42