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+ -179:sc= 0.238 (180deg=0.219) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.052 USER MOD Single : A 5 SER OG : rot 59:sc= 0.157 USER MOD Single : A 6 SER OG : rot 180:sc= -0.486 USER MOD Single : A 10 SER OG : rot -140:sc= -0.64 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -6.91! C(o=-7.7!,f=-6.9!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0328 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.210 -0.448 -2.689 1.00 0.00 N ATOM 2 CA ASP A 1 2.585 0.749 -3.432 1.00 0.00 C ATOM 3 C ASP A 1 2.681 1.957 -2.505 1.00 0.00 C ATOM 4 O ASP A 1 1.893 2.896 -2.610 1.00 0.00 O ATOM 5 CB ASP A 1 1.572 1.024 -4.545 1.00 0.00 C ATOM 6 CG ASP A 1 1.594 -0.040 -5.624 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.305 -1.051 -5.445 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.901 0.138 -6.648 1.00 0.00 O ATOM 0 H1 ASP A 1 2.168 -1.260 -3.337 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.917 -0.633 -1.949 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.278 -0.306 -2.250 1.00 0.00 H new ATOM 0 HA ASP A 1 3.565 0.577 -3.878 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.572 1.081 -4.116 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.783 1.995 -4.992 1.00 0.00 H new ATOM 13 N ASP A 2 3.652 1.924 -1.599 1.00 0.00 N ATOM 14 CA ASP A 2 3.851 3.016 -0.653 1.00 0.00 C ATOM 15 C ASP A 2 5.336 3.240 -0.387 1.00 0.00 C ATOM 16 O ASP A 2 5.778 3.257 0.763 1.00 0.00 O ATOM 17 CB ASP A 2 3.124 2.721 0.660 1.00 0.00 C ATOM 18 CG ASP A 2 3.272 1.276 1.092 1.00 0.00 C ATOM 19 OD1 ASP A 2 4.402 0.874 1.441 1.00 0.00 O ATOM 20 OD2 ASP A 2 2.259 0.545 1.079 1.00 0.00 O ATOM 0 H ASP A 2 4.313 1.154 -1.500 1.00 0.00 H new ATOM 0 HA ASP A 2 3.438 3.924 -1.092 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.514 3.373 1.442 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.066 2.957 0.547 1.00 0.00 H new ATOM 25 N THR A 3 6.105 3.412 -1.458 1.00 0.00 N ATOM 26 CA THR A 3 7.541 3.633 -1.341 1.00 0.00 C ATOM 27 C THR A 3 7.860 5.117 -1.204 1.00 0.00 C ATOM 28 O THR A 3 7.061 5.984 -1.560 1.00 0.00 O ATOM 29 CB THR A 3 8.297 3.068 -2.558 1.00 0.00 C ATOM 30 OG1 THR A 3 7.472 3.144 -3.726 1.00 0.00 O ATOM 31 CG2 THR A 3 8.710 1.624 -2.316 1.00 0.00 C ATOM 0 H THR A 3 5.757 3.402 -2.417 1.00 0.00 H new ATOM 0 HA THR A 3 7.869 3.109 -0.443 1.00 0.00 H new ATOM 0 HB THR A 3 9.196 3.666 -2.709 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.961 2.784 -4.496 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.242 1.247 -3.189 1.00 0.00 H new ATOM 0 HG22 THR A 3 9.362 1.573 -1.444 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.822 1.016 -2.141 1.00 0.00 H new ATOM 39 N PRO A 4 9.054 5.420 -0.675 1.00 0.00 N ATOM 40 CA PRO A 4 9.506 6.801 -0.479 1.00 0.00 C ATOM 41 C PRO A 4 9.802 7.506 -1.798 1.00 0.00 C ATOM 42 O PRO A 4 9.517 6.978 -2.873 1.00 0.00 O ATOM 43 CB PRO A 4 10.789 6.641 0.341 1.00 0.00 C ATOM 44 CG PRO A 4 11.282 5.275 0.011 1.00 0.00 C ATOM 45 CD PRO A 4 10.056 4.438 -0.227 1.00 0.00 C ATOM 0 HA PRO A 4 8.747 7.414 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.524 7.401 0.078 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.592 6.744 1.408 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.920 5.293 -0.873 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.880 4.868 0.827 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.233 3.672 -0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.738 3.924 0.680 1.00 0.00 H new ATOM 53 N SER A 5 10.375 8.702 -1.709 1.00 0.00 N ATOM 54 CA SER A 5 10.707 9.482 -2.896 1.00 0.00 C ATOM 55 C SER A 5 11.991 8.969 -3.541 1.00 0.00 C ATOM 56 O SER A 5 12.998 9.676 -3.591 1.00 0.00 O ATOM 57 CB SER A 5 10.858 10.961 -2.535 1.00 0.00 C ATOM 58 OG SER A 5 11.789 11.135 -1.481 1.00 0.00 O ATOM 0 H SER A 5 10.619 9.152 -0.827 1.00 0.00 H new ATOM 0 HA SER A 5 9.893 9.373 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.186 11.521 -3.411 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.890 11.368 -2.241 1.00 0.00 H new ATOM 0 HG SER A 5 12.657 10.766 -1.747 1.00 0.00 H new ATOM 64 N SER A 6 11.947 7.736 -4.034 1.00 0.00 N ATOM 65 CA SER A 6 13.107 7.126 -4.673 1.00 0.00 C ATOM 66 C SER A 6 12.954 7.128 -6.191 1.00 0.00 C ATOM 67 O SER A 6 12.087 7.809 -6.738 1.00 0.00 O ATOM 68 CB SER A 6 13.299 5.694 -4.170 1.00 0.00 C ATOM 69 OG SER A 6 13.264 5.642 -2.754 1.00 0.00 O ATOM 0 H SER A 6 11.120 7.139 -4.003 1.00 0.00 H new ATOM 0 HA SER A 6 13.986 7.715 -4.413 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.518 5.053 -4.580 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.252 5.304 -4.528 1.00 0.00 H new ATOM 0 HG SER A 6 13.387 4.716 -2.458 1.00 0.00 H new ATOM 75 N ARG A 7 13.804 6.360 -6.866 1.00 0.00 N ATOM 76 CA ARG A 7 13.765 6.273 -8.321 1.00 0.00 C ATOM 77 C ARG A 7 14.798 5.273 -8.833 1.00 0.00 C ATOM 78 O ARG A 7 15.838 5.063 -8.207 1.00 0.00 O ATOM 79 CB ARG A 7 14.018 7.647 -8.942 1.00 0.00 C ATOM 80 CG ARG A 7 14.095 7.625 -10.460 1.00 0.00 C ATOM 81 CD ARG A 7 14.422 9.000 -11.022 1.00 0.00 C ATOM 82 NE ARG A 7 13.523 9.374 -12.110 1.00 0.00 N ATOM 83 CZ ARG A 7 12.316 9.895 -11.920 1.00 0.00 C ATOM 84 NH1 ARG A 7 11.866 10.103 -10.690 1.00 0.00 N ATOM 85 NH2 ARG A 7 11.557 10.210 -12.962 1.00 0.00 N ATOM 0 H ARG A 7 14.528 5.790 -6.428 1.00 0.00 H new ATOM 0 HA ARG A 7 12.774 5.927 -8.613 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.222 8.326 -8.637 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.950 8.050 -8.545 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.856 6.911 -10.776 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.145 7.280 -10.869 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.356 9.742 -10.226 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.451 9.009 -11.382 1.00 0.00 H new ATOM 0 HE ARG A 7 13.839 9.227 -13.069 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.447 9.863 -9.887 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.939 10.503 -10.547 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.900 10.052 -13.909 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.630 10.610 -12.816 1.00 0.00 H new ATOM 99 N CYS A 8 14.505 4.659 -9.974 1.00 0.00 N ATOM 100 CA CYS A 8 15.406 3.681 -10.571 1.00 0.00 C ATOM 101 C CYS A 8 16.750 4.318 -10.914 1.00 0.00 C ATOM 102 O CYS A 8 16.825 5.228 -11.739 1.00 0.00 O ATOM 103 CB CYS A 8 14.779 3.080 -11.830 1.00 0.00 C ATOM 104 SG CYS A 8 13.270 2.108 -11.517 1.00 0.00 S ATOM 0 H CYS A 8 13.649 4.822 -10.504 1.00 0.00 H new ATOM 0 HA CYS A 8 15.574 2.888 -9.843 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.542 3.885 -12.525 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.514 2.442 -12.320 1.00 0.00 H new ATOM 109 N GLY A 9 17.809 3.833 -10.274 1.00 0.00 N ATOM 110 CA GLY A 9 19.136 4.366 -10.524 1.00 0.00 C ATOM 111 C GLY A 9 19.377 5.680 -9.807 1.00 0.00 C ATOM 112 O GLY A 9 20.144 6.520 -10.279 1.00 0.00 O ATOM 0 H GLY A 9 17.772 3.080 -9.587 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.882 3.639 -10.204 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.270 4.510 -11.596 1.00 0.00 H new ATOM 116 N SER A 10 18.721 5.859 -8.665 1.00 0.00 N ATOM 117 CA SER A 10 18.864 7.082 -7.885 1.00 0.00 C ATOM 118 C SER A 10 19.432 6.781 -6.502 1.00 0.00 C ATOM 119 O SER A 10 19.877 7.681 -5.791 1.00 0.00 O ATOM 120 CB SER A 10 17.513 7.788 -7.752 1.00 0.00 C ATOM 121 OG SER A 10 17.171 8.464 -8.949 1.00 0.00 O ATOM 0 H SER A 10 18.085 5.172 -8.260 1.00 0.00 H new ATOM 0 HA SER A 10 19.559 7.739 -8.409 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.740 7.059 -7.509 1.00 0.00 H new ATOM 0 HB3 SER A 10 17.551 8.499 -6.927 1.00 0.00 H new ATOM 0 HG SER A 10 16.761 9.327 -8.732 1.00 0.00 H new ATOM 127 N GLY A 11 19.413 5.506 -6.126 1.00 0.00 N ATOM 128 CA GLY A 11 19.928 5.107 -4.829 1.00 0.00 C ATOM 129 C GLY A 11 20.350 3.651 -4.795 1.00 0.00 C ATOM 130 O GLY A 11 21.507 3.326 -5.060 1.00 0.00 O ATOM 0 H GLY A 11 19.050 4.742 -6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.781 5.735 -4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 11 19.165 5.279 -4.070 1.00 0.00 H new ATOM 134 N GLY A 12 19.409 2.771 -4.467 1.00 0.00 N ATOM 135 CA GLY A 12 19.709 1.353 -4.404 1.00 0.00 C ATOM 136 C GLY A 12 19.037 0.568 -5.513 1.00 0.00 C ATOM 137 O GLY A 12 19.300 -0.622 -5.688 1.00 0.00 O ATOM 0 H GLY A 12 18.444 3.015 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.788 1.210 -4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.389 0.960 -3.439 1.00 0.00 H new ATOM 141 N TRP A 13 18.165 1.234 -6.262 1.00 0.00 N ATOM 142 CA TRP A 13 17.451 0.589 -7.358 1.00 0.00 C ATOM 143 C TRP A 13 18.276 0.626 -8.640 1.00 0.00 C ATOM 144 O TRP A 13 18.859 1.653 -8.985 1.00 0.00 O ATOM 145 CB TRP A 13 16.102 1.272 -7.586 1.00 0.00 C ATOM 146 CG TRP A 13 15.392 1.623 -6.314 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.427 2.821 -5.660 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.542 0.767 -5.542 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.651 2.762 -4.527 1.00 0.00 N ATOM 150 CE2 TRP A 13 14.097 1.512 -4.433 1.00 0.00 C ATOM 151 CE3 TRP A 13 14.114 -0.556 -5.680 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.245 0.977 -3.470 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.269 -1.086 -4.724 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.841 -0.321 -3.631 1.00 0.00 C ATOM 0 H TRP A 13 17.936 2.219 -6.131 1.00 0.00 H new ATOM 0 HA TRP A 13 17.282 -0.453 -7.086 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.256 2.179 -8.170 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.466 0.615 -8.180 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.983 3.688 -5.985 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.510 3.524 -3.864 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.438 -1.154 -6.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.915 1.565 -2.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.933 -2.108 -4.821 1.00 0.00 H new ATOM 0 HH2 TRP A 13 12.179 -0.764 -2.901 1.00 0.00 H new ATOM 165 N GLY A 14 18.320 -0.502 -9.343 1.00 0.00 N ATOM 166 CA GLY A 14 19.077 -0.577 -10.579 1.00 0.00 C ATOM 167 C GLY A 14 18.599 0.425 -11.612 1.00 0.00 C ATOM 168 O GLY A 14 17.796 1.312 -11.323 1.00 0.00 O ATOM 0 H GLY A 14 17.845 -1.365 -9.078 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.132 -0.401 -10.367 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.998 -1.584 -10.990 1.00 0.00 H new ATOM 172 N PRO A 15 19.101 0.290 -12.849 1.00 0.00 N ATOM 173 CA PRO A 15 18.735 1.182 -13.953 1.00 0.00 C ATOM 174 C PRO A 15 17.295 0.980 -14.409 1.00 0.00 C ATOM 175 O PRO A 15 16.512 1.929 -14.469 1.00 0.00 O ATOM 176 CB PRO A 15 19.709 0.787 -15.066 1.00 0.00 C ATOM 177 CG PRO A 15 20.077 -0.625 -14.764 1.00 0.00 C ATOM 178 CD PRO A 15 20.063 -0.745 -13.265 1.00 0.00 C ATOM 0 HA PRO A 15 18.797 2.232 -13.666 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.244 0.874 -16.048 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.587 1.433 -15.071 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.369 -1.318 -15.218 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.061 -0.866 -15.166 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.749 -1.738 -12.944 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.051 -0.570 -12.839 1.00 0.00 H new ATOM 186 N CYS A 16 16.949 -0.262 -14.730 1.00 0.00 N ATOM 187 CA CYS A 16 15.602 -0.590 -15.182 1.00 0.00 C ATOM 188 C CYS A 16 15.463 -2.088 -15.436 1.00 0.00 C ATOM 189 O CYS A 16 16.234 -2.675 -16.196 1.00 0.00 O ATOM 190 CB CYS A 16 15.265 0.188 -16.455 1.00 0.00 C ATOM 191 SG CYS A 16 14.097 1.563 -16.200 1.00 0.00 S ATOM 0 H CYS A 16 17.584 -1.059 -14.685 1.00 0.00 H new ATOM 0 HA CYS A 16 14.903 -0.307 -14.395 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.187 0.583 -16.881 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.844 -0.500 -17.188 1.00 0.00 H new ATOM 196 N LEU A 17 14.474 -2.702 -14.794 1.00 0.00 N ATOM 197 CA LEU A 17 14.232 -4.132 -14.950 1.00 0.00 C ATOM 198 C LEU A 17 12.786 -4.398 -15.354 1.00 0.00 C ATOM 199 O LEU A 17 11.852 -3.759 -14.870 1.00 0.00 O ATOM 200 CB LEU A 17 14.555 -4.868 -13.649 1.00 0.00 C ATOM 201 CG LEU A 17 14.156 -6.344 -13.597 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.359 -7.232 -13.873 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.540 -6.682 -12.247 1.00 0.00 C ATOM 0 H LEU A 17 13.827 -2.232 -14.161 1.00 0.00 H new ATOM 0 HA LEU A 17 14.884 -4.503 -15.741 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.628 -4.796 -13.470 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.060 -4.349 -12.828 1.00 0.00 H new ATOM 0 HG LEU A 17 13.410 -6.527 -14.371 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.056 -8.278 -13.832 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.757 -7.008 -14.863 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.128 -7.047 -13.123 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.262 -7.736 -12.228 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.264 -6.483 -11.457 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.652 -6.070 -12.089 1.00 0.00 H new ATOM 215 N PRO A 18 12.594 -5.367 -16.262 1.00 0.00 N ATOM 216 CA PRO A 18 11.263 -5.743 -16.749 1.00 0.00 C ATOM 217 C PRO A 18 10.431 -6.444 -15.681 1.00 0.00 C ATOM 218 O PRO A 18 10.866 -7.436 -15.094 1.00 0.00 O ATOM 219 CB PRO A 18 11.566 -6.701 -17.904 1.00 0.00 C ATOM 220 CG PRO A 18 12.908 -7.265 -17.587 1.00 0.00 C ATOM 221 CD PRO A 18 13.661 -6.171 -16.882 1.00 0.00 C ATOM 0 HA PRO A 18 10.675 -4.873 -17.041 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.813 -7.486 -17.975 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.572 -6.178 -18.860 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.821 -8.149 -16.955 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.426 -7.573 -18.495 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.347 -6.572 -16.136 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.257 -5.580 -17.578 1.00 0.00 H new ATOM 229 N ILE A 19 9.234 -5.923 -15.433 1.00 0.00 N ATOM 230 CA ILE A 19 8.342 -6.500 -14.436 1.00 0.00 C ATOM 231 C ILE A 19 8.041 -7.963 -14.748 1.00 0.00 C ATOM 232 O ILE A 19 7.629 -8.723 -13.873 1.00 0.00 O ATOM 233 CB ILE A 19 7.015 -5.723 -14.350 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.286 -4.229 -14.155 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.156 -6.264 -13.217 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.029 -3.392 -14.077 1.00 0.00 C ATOM 0 H ILE A 19 8.860 -5.102 -15.909 1.00 0.00 H new ATOM 0 HA ILE A 19 8.856 -6.433 -13.477 1.00 0.00 H new ATOM 0 HB ILE A 19 6.472 -5.856 -15.286 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.863 -4.089 -13.241 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.902 -3.869 -14.979 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.222 -5.704 -13.169 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.939 -7.317 -13.396 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.690 -6.159 -12.273 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.297 -2.345 -13.939 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.461 -3.502 -15.001 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.422 -3.725 -13.235 1.00 0.00 H new ATOM 248 N VAL A 20 8.252 -8.350 -16.002 1.00 0.00 N ATOM 249 CA VAL A 20 8.007 -9.722 -16.430 1.00 0.00 C ATOM 250 C VAL A 20 8.839 -10.708 -15.617 1.00 0.00 C ATOM 251 O VAL A 20 8.492 -11.884 -15.506 1.00 0.00 O ATOM 252 CB VAL A 20 8.326 -9.909 -17.925 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.828 -9.854 -18.162 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.746 -11.220 -18.434 1.00 0.00 C ATOM 0 H VAL A 20 8.592 -7.733 -16.739 1.00 0.00 H new ATOM 0 HA VAL A 20 6.948 -9.921 -16.264 1.00 0.00 H new ATOM 0 HB VAL A 20 7.864 -9.093 -18.481 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.034 -9.988 -19.224 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.212 -8.887 -17.837 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.315 -10.647 -17.595 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.981 -11.335 -19.492 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.177 -12.050 -17.874 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.664 -11.215 -18.301 1.00 0.00 H new ATOM 264 N ASP A 21 9.937 -10.221 -15.051 1.00 0.00 N ATOM 265 CA ASP A 21 10.818 -11.059 -14.246 1.00 0.00 C ATOM 266 C ASP A 21 10.811 -10.612 -12.788 1.00 0.00 C ATOM 267 O ASP A 21 11.455 -11.225 -11.936 1.00 0.00 O ATOM 268 CB ASP A 21 12.244 -11.015 -14.798 1.00 0.00 C ATOM 269 CG ASP A 21 13.157 -12.021 -14.125 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.782 -13.210 -14.058 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.246 -11.618 -13.664 1.00 0.00 O ATOM 0 H ASP A 21 10.239 -9.250 -15.135 1.00 0.00 H new ATOM 0 HA ASP A 21 10.448 -12.083 -14.295 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.222 -11.210 -15.870 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.651 -10.013 -14.664 1.00 0.00 H new ATOM 276 N LEU A 22 10.079 -9.539 -12.507 1.00 0.00 N ATOM 277 CA LEU A 22 9.988 -9.008 -11.151 1.00 0.00 C ATOM 278 C LEU A 22 9.751 -10.128 -10.143 1.00 0.00 C ATOM 279 O LEU A 22 9.244 -11.195 -10.491 1.00 0.00 O ATOM 280 CB LEU A 22 8.860 -7.978 -11.060 1.00 0.00 C ATOM 281 CG LEU A 22 9.192 -6.685 -10.314 1.00 0.00 C ATOM 282 CD1 LEU A 22 9.982 -5.741 -11.207 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.918 -6.014 -9.820 1.00 0.00 C ATOM 0 H LEU A 22 9.540 -9.020 -13.200 1.00 0.00 H new ATOM 0 HA LEU A 22 10.935 -8.523 -10.913 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.547 -7.720 -12.072 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.005 -8.447 -10.572 1.00 0.00 H new ATOM 0 HG LEU A 22 9.808 -6.934 -9.450 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.209 -4.827 -10.659 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.912 -6.221 -11.512 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.392 -5.497 -12.091 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.172 -5.095 -9.291 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.278 -5.778 -10.670 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.391 -6.687 -9.144 1.00 0.00 H new ATOM 295 N LEU A 23 10.119 -9.878 -8.891 1.00 0.00 N ATOM 296 CA LEU A 23 9.945 -10.864 -7.831 1.00 0.00 C ATOM 297 C LEU A 23 9.429 -10.206 -6.555 1.00 0.00 C ATOM 298 O LEU A 23 8.940 -10.882 -5.649 1.00 0.00 O ATOM 299 CB LEU A 23 11.268 -11.579 -7.550 1.00 0.00 C ATOM 300 CG LEU A 23 11.376 -12.285 -6.198 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.277 -13.505 -6.303 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.895 -11.326 -5.136 1.00 0.00 C ATOM 0 H LEU A 23 10.540 -9.001 -8.585 1.00 0.00 H new ATOM 0 HA LEU A 23 9.208 -11.594 -8.165 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.434 -12.316 -8.336 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.075 -10.849 -7.622 1.00 0.00 H new ATOM 0 HG LEU A 23 10.381 -12.619 -5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.342 -13.994 -5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.863 -14.201 -7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.273 -13.196 -6.620 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.966 -11.845 -4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.881 -10.962 -5.425 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.211 -10.483 -5.041 1.00 0.00 H new ATOM 314 N CYS A 24 9.539 -8.883 -6.491 1.00 0.00 N ATOM 315 CA CYS A 24 9.083 -8.133 -5.328 1.00 0.00 C ATOM 316 C CYS A 24 7.734 -7.472 -5.601 1.00 0.00 C ATOM 317 O CYS A 24 7.207 -7.552 -6.711 1.00 0.00 O ATOM 318 CB CYS A 24 10.115 -7.070 -4.943 1.00 0.00 C ATOM 319 SG CYS A 24 11.793 -7.404 -5.567 1.00 0.00 S ATOM 0 H CYS A 24 9.940 -8.308 -7.232 1.00 0.00 H new ATOM 0 HA CYS A 24 8.965 -8.832 -4.500 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.784 -6.103 -5.322 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.152 -6.991 -3.856 1.00 0.00 H new ATOM 324 N ILE A 25 7.184 -6.821 -4.583 1.00 0.00 N ATOM 325 CA ILE A 25 5.898 -6.146 -4.714 1.00 0.00 C ATOM 326 C ILE A 25 6.005 -4.678 -4.315 1.00 0.00 C ATOM 327 O ILE A 25 5.369 -3.812 -4.916 1.00 0.00 O ATOM 328 CB ILE A 25 4.816 -6.823 -3.852 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.783 -8.328 -4.126 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.456 -6.199 -4.123 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.824 -9.084 -3.233 1.00 0.00 C ATOM 0 H ILE A 25 7.608 -6.746 -3.658 1.00 0.00 H new ATOM 0 HA ILE A 25 5.611 -6.215 -5.763 1.00 0.00 H new ATOM 0 HB ILE A 25 5.061 -6.670 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.505 -8.494 -5.167 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.786 -8.735 -3.996 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.702 -6.688 -3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.489 -5.137 -3.882 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.201 -6.324 -5.175 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.853 -10.144 -3.483 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.114 -8.949 -2.191 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.813 -8.704 -3.380 1.00 0.00 H new ATOM 343 N VAL A 26 6.816 -4.404 -3.297 1.00 0.00 N ATOM 344 CA VAL A 26 7.009 -3.040 -2.820 1.00 0.00 C ATOM 345 C VAL A 26 8.166 -2.363 -3.544 1.00 0.00 C ATOM 346 O VAL A 26 8.666 -1.326 -3.106 1.00 0.00 O ATOM 347 CB VAL A 26 7.279 -3.010 -1.303 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.688 -3.497 -1.002 1.00 0.00 C ATOM 349 CG2 VAL A 26 7.060 -1.609 -0.752 1.00 0.00 C ATOM 0 H VAL A 26 7.349 -5.109 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 26 6.087 -2.498 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 26 6.576 -3.683 -0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.861 -3.469 0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.804 -4.519 -1.362 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.410 -2.852 -1.502 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.255 -1.605 0.320 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.738 -0.913 -1.246 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.030 -1.303 -0.935 1.00 0.00 H new ATOM 359 N HIS A 27 8.589 -2.955 -4.657 1.00 0.00 N ATOM 360 CA HIS A 27 9.688 -2.408 -5.444 1.00 0.00 C ATOM 361 C HIS A 27 9.385 -0.977 -5.878 1.00 0.00 C ATOM 362 O HIS A 27 8.404 -0.378 -5.438 1.00 0.00 O ATOM 363 CB HIS A 27 9.948 -3.282 -6.672 1.00 0.00 C ATOM 364 CG HIS A 27 8.951 -3.081 -7.772 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.615 -2.868 -7.728 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.293 -3.089 -9.108 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.178 -2.751 -9.024 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.210 -2.888 -9.838 1.00 0.00 N flip ATOM 0 H HIS A 27 8.187 -3.813 -5.034 1.00 0.00 H new ATOM 0 HA HIS A 27 10.581 -2.398 -4.819 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.946 -3.069 -7.054 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.938 -4.330 -6.371 1.00 0.00 H new ATOM 0 HD1 HIS A 27 7.040 -2.806 -6.888 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.290 -3.236 -9.497 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.157 -2.576 -9.329 1.00 0.00 H new ATOM 376 N VAL A 28 10.235 -0.434 -6.744 1.00 0.00 N ATOM 377 CA VAL A 28 10.059 0.926 -7.238 1.00 0.00 C ATOM 378 C VAL A 28 9.931 0.947 -8.757 1.00 0.00 C ATOM 379 O VAL A 28 10.597 0.185 -9.459 1.00 0.00 O ATOM 380 CB VAL A 28 11.233 1.832 -6.820 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.313 3.053 -7.723 1.00 0.00 C ATOM 382 CG2 VAL A 28 11.095 2.243 -5.362 1.00 0.00 C ATOM 0 H VAL A 28 11.053 -0.916 -7.118 1.00 0.00 H new ATOM 0 HA VAL A 28 9.140 1.307 -6.794 1.00 0.00 H new ATOM 0 HB VAL A 28 12.160 1.270 -6.928 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.148 3.681 -7.413 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.463 2.734 -8.754 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.385 3.621 -7.650 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.933 2.883 -5.083 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.161 2.788 -5.224 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.092 1.354 -4.732 1.00 0.00 H new ATOM 392 N THR A 29 9.071 1.826 -9.261 1.00 0.00 N ATOM 393 CA THR A 29 8.854 1.947 -10.698 1.00 0.00 C ATOM 394 C THR A 29 8.852 3.408 -11.133 1.00 0.00 C ATOM 395 O THR A 29 8.015 3.827 -11.932 1.00 0.00 O ATOM 396 CB THR A 29 7.525 1.294 -11.122 1.00 0.00 C ATOM 397 OG1 THR A 29 6.543 1.469 -10.095 1.00 0.00 O ATOM 398 CG2 THR A 29 7.715 -0.189 -11.402 1.00 0.00 C ATOM 0 H THR A 29 8.513 2.465 -8.695 1.00 0.00 H new ATOM 0 HA THR A 29 9.678 1.427 -11.187 1.00 0.00 H new ATOM 0 HB THR A 29 7.184 1.779 -12.037 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.701 1.052 -10.373 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.763 -0.628 -11.700 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.441 -0.318 -12.205 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.078 -0.686 -10.502 1.00 0.00 H new ATOM 406 N VAL A 30 9.794 4.180 -10.601 1.00 0.00 N ATOM 407 CA VAL A 30 9.902 5.595 -10.936 1.00 0.00 C ATOM 408 C VAL A 30 11.144 5.868 -11.777 1.00 0.00 C ATOM 409 O VAL A 30 12.214 5.318 -11.520 1.00 0.00 O ATOM 410 CB VAL A 30 9.951 6.470 -9.669 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.759 7.936 -10.025 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.902 6.014 -8.667 1.00 0.00 C ATOM 0 H VAL A 30 10.493 3.849 -9.936 1.00 0.00 H new ATOM 0 HA VAL A 30 9.013 5.852 -11.512 1.00 0.00 H new ATOM 0 HB VAL A 30 10.933 6.359 -9.209 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.797 8.539 -9.118 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.551 8.252 -10.704 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.792 8.069 -10.509 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.950 6.643 -7.778 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.912 6.095 -9.115 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.091 4.977 -8.389 1.00 0.00 H new ATOM 422 N GLY A 31 10.994 6.722 -12.785 1.00 0.00 N ATOM 423 CA GLY A 31 12.112 7.054 -13.649 1.00 0.00 C ATOM 424 C GLY A 31 12.322 6.028 -14.745 1.00 0.00 C ATOM 425 O GLY A 31 13.144 6.225 -15.640 1.00 0.00 O ATOM 0 H GLY A 31 10.118 7.190 -13.019 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.942 8.032 -14.099 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.019 7.132 -13.050 1.00 0.00 H new ATOM 429 N CYS A 32 11.578 4.929 -14.675 1.00 0.00 N ATOM 430 CA CYS A 32 11.687 3.867 -15.667 1.00 0.00 C ATOM 431 C CYS A 32 10.599 4.000 -16.729 1.00 0.00 C ATOM 432 O CYS A 32 9.791 4.928 -16.691 1.00 0.00 O ATOM 433 CB CYS A 32 11.591 2.497 -14.992 1.00 0.00 C ATOM 434 SG CYS A 32 13.197 1.804 -14.484 1.00 0.00 S ATOM 0 H CYS A 32 10.893 4.751 -13.941 1.00 0.00 H new ATOM 0 HA CYS A 32 12.658 3.958 -16.153 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.950 2.580 -14.115 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.107 1.800 -15.676 1.00 0.00 H new ATOM 439 N SER A 33 10.586 3.067 -17.675 1.00 0.00 N ATOM 440 CA SER A 33 9.600 3.082 -18.749 1.00 0.00 C ATOM 441 C SER A 33 8.303 2.411 -18.306 1.00 0.00 C ATOM 442 O SER A 33 8.291 1.617 -17.367 1.00 0.00 O ATOM 443 CB SER A 33 10.154 2.376 -19.988 1.00 0.00 C ATOM 444 OG SER A 33 11.562 2.231 -19.906 1.00 0.00 O ATOM 0 H SER A 33 11.247 2.291 -17.720 1.00 0.00 H new ATOM 0 HA SER A 33 9.385 4.122 -18.997 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.690 1.395 -20.090 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.895 2.945 -20.881 1.00 0.00 H new ATOM 0 HG SER A 33 11.891 1.776 -20.709 1.00 0.00 H new ATOM 450 N GLY A 34 7.211 2.739 -18.990 1.00 0.00 N ATOM 451 CA GLY A 34 5.923 2.161 -18.652 1.00 0.00 C ATOM 452 C GLY A 34 5.889 0.661 -18.862 1.00 0.00 C ATOM 453 O GLY A 34 5.600 0.186 -19.959 1.00 0.00 O ATOM 0 H GLY A 34 7.195 3.394 -19.772 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.690 2.385 -17.611 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.148 2.628 -19.260 1.00 0.00 H new ATOM 457 N GLY A 35 6.186 -0.090 -17.805 1.00 0.00 N ATOM 458 CA GLY A 35 6.183 -1.538 -17.899 1.00 0.00 C ATOM 459 C GLY A 35 7.445 -2.158 -17.332 1.00 0.00 C ATOM 460 O GLY A 35 7.600 -3.379 -17.333 1.00 0.00 O ATOM 0 H GLY A 35 6.429 0.279 -16.886 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.317 -1.932 -17.366 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.075 -1.831 -18.943 1.00 0.00 H new ATOM 464 N PHE A 36 8.351 -1.314 -16.849 1.00 0.00 N ATOM 465 CA PHE A 36 9.608 -1.786 -16.279 1.00 0.00 C ATOM 466 C PHE A 36 9.865 -1.142 -14.920 1.00 0.00 C ATOM 467 O PHE A 36 9.770 0.075 -14.770 1.00 0.00 O ATOM 468 CB PHE A 36 10.769 -1.482 -17.228 1.00 0.00 C ATOM 469 CG PHE A 36 10.556 -2.001 -18.621 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.757 -1.311 -19.518 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.156 -3.181 -19.034 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.560 -1.786 -20.801 1.00 0.00 C ATOM 473 CE2 PHE A 36 10.963 -3.660 -20.315 1.00 0.00 C ATOM 474 CZ PHE A 36 10.163 -2.963 -21.200 1.00 0.00 C ATOM 0 H PHE A 36 8.238 -0.300 -16.841 1.00 0.00 H new ATOM 0 HA PHE A 36 9.533 -2.865 -16.142 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.921 -0.403 -17.270 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.683 -1.917 -16.823 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.282 -0.391 -19.211 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.781 -3.731 -18.346 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.935 -1.238 -21.491 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.437 -4.579 -20.625 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.009 -3.338 -22.201 1.00 0.00 H new ATOM 484 N GLY A 37 10.189 -1.970 -13.931 1.00 0.00 N ATOM 485 CA GLY A 37 10.454 -1.464 -12.597 1.00 0.00 C ATOM 486 C GLY A 37 11.844 -1.818 -12.108 1.00 0.00 C ATOM 487 O GLY A 37 12.680 -2.292 -12.878 1.00 0.00 O ATOM 0 H GLY A 37 10.273 -2.982 -14.030 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.336 -0.380 -12.593 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.715 -1.868 -11.905 1.00 0.00 H new ATOM 491 N CYS A 38 12.094 -1.587 -10.823 1.00 0.00 N ATOM 492 CA CYS A 38 13.394 -1.883 -10.231 1.00 0.00 C ATOM 493 C CYS A 38 13.247 -2.270 -8.762 1.00 0.00 C ATOM 494 O CYS A 38 12.410 -1.722 -8.045 1.00 0.00 O ATOM 495 CB CYS A 38 14.324 -0.676 -10.362 1.00 0.00 C ATOM 496 SG CYS A 38 13.512 0.925 -10.051 1.00 0.00 S ATOM 0 H CYS A 38 11.413 -1.196 -10.172 1.00 0.00 H new ATOM 0 HA CYS A 38 13.827 -2.726 -10.769 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.153 -0.792 -9.664 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.750 -0.666 -11.365 1.00 0.00 H new ATOM 501 N CYS A 39 14.066 -3.218 -8.321 1.00 0.00 N ATOM 502 CA CYS A 39 14.029 -3.680 -6.939 1.00 0.00 C ATOM 503 C CYS A 39 15.348 -3.383 -6.231 1.00 0.00 C ATOM 504 O CYS A 39 16.346 -3.049 -6.869 1.00 0.00 O ATOM 505 CB CYS A 39 13.737 -5.181 -6.888 1.00 0.00 C ATOM 506 SG CYS A 39 12.678 -5.685 -5.495 1.00 0.00 S ATOM 0 H CYS A 39 14.765 -3.682 -8.902 1.00 0.00 H new ATOM 0 HA CYS A 39 13.231 -3.144 -6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.258 -5.479 -7.821 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.681 -5.722 -6.827 1.00 0.00 H new ATOM 511 N ARG A 40 15.343 -3.507 -4.907 1.00 0.00 N ATOM 512 CA ARG A 40 16.538 -3.251 -4.112 1.00 0.00 C ATOM 513 C ARG A 40 17.666 -4.200 -4.504 1.00 0.00 C ATOM 514 O ARG A 40 17.541 -5.418 -4.368 1.00 0.00 O ATOM 515 CB ARG A 40 16.226 -3.400 -2.622 1.00 0.00 C ATOM 516 CG ARG A 40 15.100 -2.498 -2.142 1.00 0.00 C ATOM 517 CD ARG A 40 15.586 -1.075 -1.913 1.00 0.00 C ATOM 518 NE ARG A 40 16.350 -0.950 -0.675 1.00 0.00 N ATOM 519 CZ ARG A 40 17.396 -0.144 -0.535 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.800 0.605 -1.551 1.00 0.00 N ATOM 521 NH2 ARG A 40 18.040 -0.085 0.624 1.00 0.00 N ATOM 0 H ARG A 40 14.525 -3.783 -4.363 1.00 0.00 H new ATOM 0 HA ARG A 40 16.862 -2.229 -4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.962 -4.437 -2.417 1.00 0.00 H new ATOM 0 HB3 ARG A 40 17.126 -3.181 -2.047 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.296 -2.495 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.684 -2.895 -1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.205 -0.764 -2.754 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.730 -0.401 -1.881 1.00 0.00 H new ATOM 0 HE ARG A 40 16.065 -1.513 0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.307 0.563 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.604 1.223 -1.441 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.732 -0.659 1.409 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.843 0.535 0.730 1.00 0.00 H new ATOM 535 N ILE A 41 18.766 -3.636 -4.990 1.00 0.00 N ATOM 536 CA ILE A 41 19.915 -4.432 -5.401 1.00 0.00 C ATOM 537 C ILE A 41 21.079 -4.259 -4.431 1.00 0.00 C ATOM 538 O ILE A 41 21.636 -5.236 -3.932 1.00 0.00 O ATOM 539 CB ILE A 41 20.384 -4.055 -6.819 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.257 -4.282 -7.829 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.615 -4.862 -7.202 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.331 -3.368 -9.032 1.00 0.00 C ATOM 0 H ILE A 41 18.886 -2.630 -5.109 1.00 0.00 H new ATOM 0 HA ILE A 41 19.594 -5.474 -5.398 1.00 0.00 H new ATOM 0 HB ILE A 41 20.649 -2.998 -6.829 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.286 -5.318 -8.167 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.299 -4.137 -7.331 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.934 -4.584 -8.207 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.419 -4.656 -6.496 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.375 -5.925 -7.179 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.502 -3.585 -9.705 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.271 -2.330 -8.705 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.274 -3.530 -9.554 1.00 0.00 H new ATOM 554 N GLY A 42 21.441 -3.007 -4.166 1.00 0.00 N ATOM 555 CA GLY A 42 22.536 -2.728 -3.255 1.00 0.00 C ATOM 556 C GLY A 42 22.386 -1.388 -2.563 1.00 0.00 C ATOM 557 O GLY A 42 21.271 -0.920 -2.336 1.00 0.00 O ATOM 0 H GLY A 42 20.995 -2.181 -4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.591 -3.517 -2.505 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.477 -2.746 -3.806 1.00 0.00 H new TER 561 GLY A 42