USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 CYS SG : rot 48:sc= -24.6! USER MOD Set 1.2: A 10 CYS SG : rot -125:sc= -33.5! USER MOD Single : A 1 CYS N :NH3+ 147:sc= -2.3! (180deg=-4.67!) USER MOD Single : A 2 THR OG1 : rot -70:sc= 1.15 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -6.54! (180deg=-10.1!) USER MOD Single : A 13 LYS NZ :NH3+ -125:sc= -3.88! (180deg=-7.95!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.474 USER MOD Single : A 18 THR OG1 : rot -6:sc= 0.708 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00435 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -1.08 USER MOD Single : A 27 HIS : no HD1:sc= -8.39! C(o=-8.4!,f=-9.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.008 -3.868 1.851 1.00 0.00 N ATOM 2 CA CYS A 1 -2.776 -4.621 1.691 1.00 0.00 C ATOM 3 C CYS A 1 -2.662 -5.610 2.853 1.00 0.00 C ATOM 4 O CYS A 1 -3.255 -5.402 3.910 1.00 0.00 O ATOM 5 CB CYS A 1 -1.557 -3.699 1.606 1.00 0.00 C ATOM 6 SG CYS A 1 -0.259 -4.025 2.855 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.874 -2.903 1.488 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.771 -4.335 1.321 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.261 -3.827 2.859 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.802 -5.170 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.117 -3.792 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.892 -2.667 1.711 1.00 0.00 H new ATOM 0 HG CYS A 1 0.005 -5.298 2.885 1.00 0.00 H new ATOM 11 N THR A 2 -1.898 -6.667 2.617 1.00 0.00 N ATOM 12 CA THR A 2 -1.700 -7.688 3.631 1.00 0.00 C ATOM 13 C THR A 2 -0.641 -8.693 3.175 1.00 0.00 C ATOM 14 O THR A 2 -0.941 -9.868 2.971 1.00 0.00 O ATOM 15 CB THR A 2 -3.057 -8.329 3.928 1.00 0.00 C ATOM 16 OG1 THR A 2 -2.727 -9.571 4.544 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.805 -8.732 2.655 1.00 0.00 C ATOM 0 H THR A 2 -1.409 -6.838 1.738 1.00 0.00 H new ATOM 0 HA THR A 2 -1.318 -7.257 4.557 1.00 0.00 H new ATOM 0 HB THR A 2 -3.668 -7.634 4.504 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.330 -10.171 3.879 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.761 -9.182 2.922 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.978 -7.849 2.040 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.209 -9.453 2.095 1.00 0.00 H new ATOM 25 N THR A 3 0.578 -8.193 3.028 1.00 0.00 N ATOM 26 CA THR A 3 1.684 -9.034 2.601 1.00 0.00 C ATOM 27 C THR A 3 2.911 -8.789 3.480 1.00 0.00 C ATOM 28 O THR A 3 3.040 -9.378 4.552 1.00 0.00 O ATOM 29 CB THR A 3 1.936 -8.762 1.115 1.00 0.00 C ATOM 30 OG1 THR A 3 0.850 -9.407 0.456 1.00 0.00 O ATOM 31 CG2 THR A 3 3.177 -9.488 0.590 1.00 0.00 C ATOM 0 H THR A 3 0.824 -7.218 3.197 1.00 0.00 H new ATOM 0 HA THR A 3 1.446 -10.091 2.718 1.00 0.00 H new ATOM 0 HB THR A 3 2.049 -7.690 0.955 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.933 -9.280 -0.512 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.311 -9.262 -0.468 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.054 -9.157 1.146 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.051 -10.563 0.718 1.00 0.00 H new ATOM 39 N GLY A 4 3.783 -7.916 2.994 1.00 0.00 N ATOM 40 CA GLY A 4 4.996 -7.585 3.724 1.00 0.00 C ATOM 41 C GLY A 4 5.178 -6.070 3.826 1.00 0.00 C ATOM 42 O GLY A 4 4.370 -5.385 4.451 1.00 0.00 O ATOM 0 H GLY A 4 3.674 -7.429 2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.953 -8.018 4.723 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.858 -8.026 3.223 1.00 0.00 H new ATOM 46 N PRO A 5 6.272 -5.577 3.185 1.00 0.00 N ATOM 47 CA PRO A 5 6.571 -4.156 3.198 1.00 0.00 C ATOM 48 C PRO A 5 5.635 -3.391 2.260 1.00 0.00 C ATOM 49 O PRO A 5 5.822 -2.198 2.027 1.00 0.00 O ATOM 50 CB PRO A 5 8.031 -4.057 2.791 1.00 0.00 C ATOM 51 CG PRO A 5 8.367 -5.378 2.117 1.00 0.00 C ATOM 52 CD PRO A 5 7.251 -6.359 2.435 1.00 0.00 C ATOM 0 HA PRO A 5 6.413 -3.702 4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.191 -3.220 2.111 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.668 -3.889 3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.462 -5.244 1.039 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.323 -5.758 2.476 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.815 -6.771 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.619 -7.201 3.022 1.00 0.00 H new ATOM 60 N CYS A 6 4.647 -4.109 1.745 1.00 0.00 N ATOM 61 CA CYS A 6 3.683 -3.514 0.837 1.00 0.00 C ATOM 62 C CYS A 6 4.427 -3.038 -0.411 1.00 0.00 C ATOM 63 O CYS A 6 4.077 -3.416 -1.530 1.00 0.00 O ATOM 64 CB CYS A 6 2.905 -2.377 1.504 1.00 0.00 C ATOM 65 SG CYS A 6 3.833 -0.810 1.676 1.00 0.00 S ATOM 0 H CYS A 6 4.494 -5.098 1.940 1.00 0.00 H new ATOM 0 HA CYS A 6 2.940 -4.259 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.001 -2.186 0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.587 -2.705 2.494 1.00 0.00 H new ATOM 70 N CYS A 7 5.442 -2.218 -0.181 1.00 0.00 N ATOM 71 CA CYS A 7 6.239 -1.688 -1.274 1.00 0.00 C ATOM 72 C CYS A 7 6.654 -2.853 -2.174 1.00 0.00 C ATOM 73 O CYS A 7 7.764 -3.368 -2.056 1.00 0.00 O ATOM 74 CB CYS A 7 7.449 -0.903 -0.762 1.00 0.00 C ATOM 75 SG CYS A 7 7.257 0.917 -0.806 1.00 0.00 S ATOM 0 H CYS A 7 5.731 -1.908 0.747 1.00 0.00 H new ATOM 0 HA CYS A 7 5.645 -0.978 -1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.655 -1.208 0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.320 -1.177 -1.357 1.00 0.00 H new ATOM 80 N ARG A 8 5.741 -3.233 -3.055 1.00 0.00 N ATOM 81 CA ARG A 8 5.998 -4.326 -3.976 1.00 0.00 C ATOM 82 C ARG A 8 5.345 -5.614 -3.467 1.00 0.00 C ATOM 83 O ARG A 8 5.226 -6.588 -4.208 1.00 0.00 O ATOM 84 CB ARG A 8 7.501 -4.559 -4.149 1.00 0.00 C ATOM 85 CG ARG A 8 8.235 -3.239 -4.394 1.00 0.00 C ATOM 86 CD ARG A 8 8.665 -3.113 -5.856 1.00 0.00 C ATOM 87 NE ARG A 8 9.873 -3.933 -6.102 1.00 0.00 N ATOM 88 CZ ARG A 8 10.564 -3.934 -7.261 1.00 0.00 C ATOM 89 NH1 ARG A 8 10.173 -3.156 -8.293 1.00 0.00 N ATOM 90 NH2 ARG A 8 11.628 -4.706 -7.370 1.00 0.00 N ATOM 0 H ARG A 8 4.821 -2.803 -3.150 1.00 0.00 H new ATOM 0 HA ARG A 8 5.570 -4.054 -4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.903 -5.043 -3.259 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.674 -5.236 -4.985 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.587 -2.404 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.111 -3.180 -3.748 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.856 -3.437 -6.511 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.869 -2.069 -6.095 1.00 0.00 H new ATOM 0 HE ARG A 8 10.204 -4.535 -5.348 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.349 -2.561 -8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.701 -3.163 -9.166 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.917 -5.290 -6.585 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.162 -4.719 -8.239 1.00 0.00 H new ATOM 104 N GLN A 9 4.941 -5.576 -2.206 1.00 0.00 N ATOM 105 CA GLN A 9 4.304 -6.726 -1.589 1.00 0.00 C ATOM 106 C GLN A 9 3.250 -6.271 -0.577 1.00 0.00 C ATOM 107 O GLN A 9 3.476 -6.334 0.631 1.00 0.00 O ATOM 108 CB GLN A 9 5.340 -7.639 -0.929 1.00 0.00 C ATOM 109 CG GLN A 9 5.686 -8.821 -1.837 1.00 0.00 C ATOM 110 CD GLN A 9 7.086 -9.355 -1.529 1.00 0.00 C ATOM 111 OE1 GLN A 9 7.384 -9.790 -0.428 1.00 0.00 O ATOM 112 NE2 GLN A 9 7.925 -9.301 -2.559 1.00 0.00 N ATOM 0 H GLN A 9 5.043 -4.766 -1.595 1.00 0.00 H new ATOM 0 HA GLN A 9 3.805 -7.302 -2.369 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.243 -7.070 -0.707 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.953 -8.007 0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.952 -9.615 -1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.632 -8.511 -2.881 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.611 -8.925 -3.454 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.883 -9.636 -2.455 1.00 0.00 H new ATOM 121 N CYS A 10 2.122 -5.822 -1.108 1.00 0.00 N ATOM 122 CA CYS A 10 1.033 -5.357 -0.265 1.00 0.00 C ATOM 123 C CYS A 10 0.450 -4.088 -0.892 1.00 0.00 C ATOM 124 O CYS A 10 -0.747 -4.020 -1.166 1.00 0.00 O ATOM 125 CB CYS A 10 1.492 -5.122 1.176 1.00 0.00 C ATOM 126 SG CYS A 10 0.181 -5.309 2.439 1.00 0.00 S ATOM 0 H CYS A 10 1.939 -5.770 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 10 0.260 -6.123 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.299 -5.819 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.908 -4.117 1.251 1.00 0.00 H new ATOM 0 HG CYS A 10 0.117 -4.230 3.161 1.00 0.00 H new ATOM 131 N LYS A 11 1.324 -3.114 -1.100 1.00 0.00 N ATOM 132 CA LYS A 11 0.911 -1.852 -1.688 1.00 0.00 C ATOM 133 C LYS A 11 0.547 -2.073 -3.157 1.00 0.00 C ATOM 134 O LYS A 11 0.822 -1.225 -4.005 1.00 0.00 O ATOM 135 CB LYS A 11 1.987 -0.784 -1.477 1.00 0.00 C ATOM 136 CG LYS A 11 2.943 -0.725 -2.670 1.00 0.00 C ATOM 137 CD LYS A 11 2.605 0.452 -3.586 1.00 0.00 C ATOM 138 CE LYS A 11 2.921 0.120 -5.045 1.00 0.00 C ATOM 139 NZ LYS A 11 4.202 -0.617 -5.144 1.00 0.00 N ATOM 0 H LYS A 11 2.316 -3.174 -0.872 1.00 0.00 H new ATOM 0 HA LYS A 11 0.018 -1.476 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.516 0.189 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.547 -1.002 -0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.969 -0.630 -2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.886 -1.657 -3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.549 0.703 -3.487 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.171 1.331 -3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.116 -0.479 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.977 1.039 -5.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.851 -0.102 -5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.628 -0.701 -4.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.027 -1.567 -5.530 1.00 0.00 H new ATOM 153 N LEU A 12 -0.069 -3.218 -3.415 1.00 0.00 N ATOM 154 CA LEU A 12 -0.475 -3.563 -4.766 1.00 0.00 C ATOM 155 C LEU A 12 -1.212 -2.377 -5.391 1.00 0.00 C ATOM 156 O LEU A 12 -1.415 -2.336 -6.604 1.00 0.00 O ATOM 157 CB LEU A 12 -1.284 -4.862 -4.769 1.00 0.00 C ATOM 158 CG LEU A 12 -2.804 -4.704 -4.731 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.383 -4.602 -6.144 1.00 0.00 C ATOM 160 CD2 LEU A 12 -3.452 -5.833 -3.926 1.00 0.00 C ATOM 0 H LEU A 12 -0.297 -3.919 -2.710 1.00 0.00 H new ATOM 0 HA LEU A 12 0.399 -3.759 -5.387 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.020 -5.429 -5.661 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.979 -5.459 -3.910 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.037 -3.769 -4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.466 -4.490 -6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.955 -3.737 -6.651 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.141 -5.506 -6.703 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.533 -5.697 -3.914 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.212 -6.792 -4.385 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.073 -5.815 -2.904 1.00 0.00 H new ATOM 172 N LYS A 13 -1.594 -1.442 -4.534 1.00 0.00 N ATOM 173 CA LYS A 13 -2.307 -0.258 -4.986 1.00 0.00 C ATOM 174 C LYS A 13 -1.443 0.495 -6.000 1.00 0.00 C ATOM 175 O LYS A 13 -0.225 0.322 -6.033 1.00 0.00 O ATOM 176 CB LYS A 13 -2.738 0.595 -3.793 1.00 0.00 C ATOM 177 CG LYS A 13 -3.336 -0.275 -2.684 1.00 0.00 C ATOM 178 CD LYS A 13 -2.270 -0.658 -1.655 1.00 0.00 C ATOM 179 CE LYS A 13 -2.565 -2.029 -1.045 1.00 0.00 C ATOM 180 NZ LYS A 13 -2.834 -3.023 -2.109 1.00 0.00 N ATOM 0 H LYS A 13 -1.424 -1.480 -3.529 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.228 -0.539 -5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.880 1.145 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.471 1.334 -4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.146 0.263 -2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.769 -1.176 -3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.289 -0.671 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.233 0.094 -0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.718 -2.355 -0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.424 -1.960 -0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.757 -3.472 -1.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.845 -2.547 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.089 -3.749 -2.102 1.00 0.00 H new ATOM 194 N PRO A 14 -2.124 1.336 -6.824 1.00 0.00 N ATOM 195 CA PRO A 14 -1.431 2.116 -7.835 1.00 0.00 C ATOM 196 C PRO A 14 -0.679 3.290 -7.203 1.00 0.00 C ATOM 197 O PRO A 14 -0.792 4.425 -7.662 1.00 0.00 O ATOM 198 CB PRO A 14 -2.518 2.559 -8.802 1.00 0.00 C ATOM 199 CG PRO A 14 -3.831 2.407 -8.051 1.00 0.00 C ATOM 200 CD PRO A 14 -3.566 1.566 -6.812 1.00 0.00 C ATOM 0 HA PRO A 14 -0.662 1.544 -8.354 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.365 3.592 -9.116 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.511 1.947 -9.704 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.226 3.384 -7.772 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.579 1.929 -8.684 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.877 2.086 -5.906 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.118 0.626 -6.845 1.00 0.00 H new ATOM 208 N ALA A 15 0.074 2.974 -6.159 1.00 0.00 N ATOM 209 CA ALA A 15 0.845 3.987 -5.459 1.00 0.00 C ATOM 210 C ALA A 15 -0.105 4.888 -4.668 1.00 0.00 C ATOM 211 O ALA A 15 -0.980 5.534 -5.243 1.00 0.00 O ATOM 212 CB ALA A 15 1.689 4.772 -6.465 1.00 0.00 C ATOM 0 H ALA A 15 0.166 2.031 -5.781 1.00 0.00 H new ATOM 0 HA ALA A 15 1.530 3.525 -4.748 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.267 5.532 -5.940 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.367 4.092 -6.980 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.035 5.252 -7.192 1.00 0.00 H new ATOM 218 N GLY A 16 0.099 4.904 -3.358 1.00 0.00 N ATOM 219 CA GLY A 16 -0.727 5.715 -2.481 1.00 0.00 C ATOM 220 C GLY A 16 0.097 6.819 -1.816 1.00 0.00 C ATOM 221 O GLY A 16 0.379 7.846 -2.434 1.00 0.00 O ATOM 0 H GLY A 16 0.825 4.367 -2.883 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.542 6.159 -3.052 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.180 5.084 -1.716 1.00 0.00 H new ATOM 225 N THR A 17 0.460 6.571 -0.567 1.00 0.00 N ATOM 226 CA THR A 17 1.247 7.531 0.189 1.00 0.00 C ATOM 227 C THR A 17 2.212 6.807 1.130 1.00 0.00 C ATOM 228 O THR A 17 3.070 6.049 0.682 1.00 0.00 O ATOM 229 CB THR A 17 0.279 8.469 0.914 1.00 0.00 C ATOM 230 OG1 THR A 17 -0.518 9.021 -0.131 1.00 0.00 O ATOM 231 CG2 THR A 17 0.986 9.680 1.525 1.00 0.00 C ATOM 0 H THR A 17 0.224 5.719 -0.059 1.00 0.00 H new ATOM 0 HA THR A 17 1.875 8.133 -0.468 1.00 0.00 H new ATOM 0 HB THR A 17 -0.241 7.919 1.698 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.175 9.640 0.251 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.255 10.313 2.027 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.729 9.341 2.247 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.479 10.250 0.737 1.00 0.00 H new ATOM 239 N THR A 18 2.040 7.069 2.417 1.00 0.00 N ATOM 240 CA THR A 18 2.885 6.451 3.426 1.00 0.00 C ATOM 241 C THR A 18 2.220 6.532 4.800 1.00 0.00 C ATOM 242 O THR A 18 1.995 7.622 5.323 1.00 0.00 O ATOM 243 CB THR A 18 4.256 7.131 3.373 1.00 0.00 C ATOM 244 OG1 THR A 18 4.870 6.583 2.210 1.00 0.00 O ATOM 245 CG2 THR A 18 5.170 6.693 4.519 1.00 0.00 C ATOM 0 H THR A 18 1.328 7.701 2.785 1.00 0.00 H new ATOM 0 HA THR A 18 3.024 5.388 3.230 1.00 0.00 H new ATOM 0 HB THR A 18 4.127 8.213 3.405 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.304 5.871 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.129 7.204 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.706 6.947 5.472 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.327 5.616 4.468 1.00 0.00 H new ATOM 253 N CYS A 19 1.924 5.361 5.347 1.00 0.00 N ATOM 254 CA CYS A 19 1.289 5.285 6.652 1.00 0.00 C ATOM 255 C CYS A 19 0.276 6.427 6.762 1.00 0.00 C ATOM 256 O CYS A 19 0.374 7.265 7.656 1.00 0.00 O ATOM 257 CB CYS A 19 2.315 5.323 7.785 1.00 0.00 C ATOM 258 SG CYS A 19 3.665 4.096 7.640 1.00 0.00 S ATOM 0 H CYS A 19 2.112 4.459 4.910 1.00 0.00 H new ATOM 0 HA CYS A 19 0.772 4.331 6.751 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.753 6.320 7.827 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.797 5.162 8.731 1.00 0.00 H new ATOM 263 N TRP A 20 -0.674 6.421 5.838 1.00 0.00 N ATOM 264 CA TRP A 20 -1.704 7.447 5.820 1.00 0.00 C ATOM 265 C TRP A 20 -3.065 6.748 5.769 1.00 0.00 C ATOM 266 O TRP A 20 -3.801 6.742 6.754 1.00 0.00 O ATOM 267 CB TRP A 20 -1.489 8.419 4.659 1.00 0.00 C ATOM 268 CG TRP A 20 -1.817 9.875 4.997 1.00 0.00 C ATOM 269 CD1 TRP A 20 -2.921 10.566 4.683 1.00 0.00 C ATOM 270 CD2 TRP A 20 -0.983 10.795 5.734 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.860 11.861 5.161 1.00 0.00 N ATOM 272 CE2 TRP A 20 -1.644 12.003 5.820 1.00 0.00 C ATOM 273 CE3 TRP A 20 0.287 10.611 6.308 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -1.114 13.123 6.473 1.00 0.00 C ATOM 275 CZ3 TRP A 20 0.803 11.740 6.957 1.00 0.00 C ATOM 276 CH2 TRP A 20 0.150 12.964 7.052 1.00 0.00 C ATOM 0 H TRP A 20 -0.752 5.724 5.098 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.658 8.056 6.723 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.450 8.357 4.335 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.105 8.105 3.817 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.754 10.162 4.126 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.575 12.580 5.051 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.822 9.674 6.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.651 14.058 6.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.777 11.654 7.416 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.616 13.789 7.571 1.00 0.00 H new ATOM 287 N LYS A 21 -3.358 6.177 4.610 1.00 0.00 N ATOM 288 CA LYS A 21 -4.617 5.477 4.419 1.00 0.00 C ATOM 289 C LYS A 21 -5.675 6.465 3.922 1.00 0.00 C ATOM 290 O LYS A 21 -5.950 7.466 4.583 1.00 0.00 O ATOM 291 CB LYS A 21 -5.019 4.736 5.696 1.00 0.00 C ATOM 292 CG LYS A 21 -6.011 5.559 6.518 1.00 0.00 C ATOM 293 CD LYS A 21 -5.814 5.319 8.017 1.00 0.00 C ATOM 294 CE LYS A 21 -7.158 5.118 8.722 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.128 3.897 9.556 1.00 0.00 N ATOM 0 H LYS A 21 -2.746 6.185 3.794 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.512 4.709 3.653 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.464 3.775 5.438 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.132 4.526 6.294 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.882 6.618 6.296 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.030 5.296 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.185 4.442 8.169 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.291 6.167 8.459 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.382 5.985 9.344 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.955 5.041 7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.047 3.776 10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.935 3.071 8.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.380 3.985 10.274 1.00 0.00 H new ATOM 309 N THR A 22 -6.238 6.150 2.766 1.00 0.00 N ATOM 310 CA THR A 22 -7.260 6.998 2.175 1.00 0.00 C ATOM 311 C THR A 22 -8.602 6.786 2.879 1.00 0.00 C ATOM 312 O THR A 22 -8.702 5.981 3.803 1.00 0.00 O ATOM 313 CB THR A 22 -7.307 6.705 0.674 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.630 5.318 0.602 1.00 0.00 O ATOM 315 CG2 THR A 22 -5.930 6.801 0.015 1.00 0.00 C ATOM 0 H THR A 22 -6.006 5.319 2.222 1.00 0.00 H new ATOM 0 HA THR A 22 -7.023 8.054 2.307 1.00 0.00 H new ATOM 0 HB THR A 22 -7.990 7.402 0.189 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.683 5.043 -0.337 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.020 6.584 -1.049 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.532 7.807 0.148 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.255 6.080 0.476 1.00 0.00 H new ATOM 323 N SER A 23 -9.600 7.523 2.414 1.00 0.00 N ATOM 324 CA SER A 23 -10.931 7.427 2.987 1.00 0.00 C ATOM 325 C SER A 23 -11.731 6.335 2.272 1.00 0.00 C ATOM 326 O SER A 23 -12.946 6.243 2.436 1.00 0.00 O ATOM 327 CB SER A 23 -11.666 8.766 2.901 1.00 0.00 C ATOM 328 OG SER A 23 -12.422 9.036 4.079 1.00 0.00 O ATOM 0 H SER A 23 -9.513 8.189 1.647 1.00 0.00 H new ATOM 0 HA SER A 23 -10.832 7.165 4.040 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.944 9.567 2.742 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.330 8.760 2.037 1.00 0.00 H new ATOM 0 HG SER A 23 -12.875 9.900 3.986 1.00 0.00 H new ATOM 334 N LEU A 24 -11.016 5.537 1.493 1.00 0.00 N ATOM 335 CA LEU A 24 -11.643 4.456 0.751 1.00 0.00 C ATOM 336 C LEU A 24 -10.861 3.162 0.985 1.00 0.00 C ATOM 337 O LEU A 24 -11.293 2.300 1.748 1.00 0.00 O ATOM 338 CB LEU A 24 -11.787 4.831 -0.724 1.00 0.00 C ATOM 339 CG LEU A 24 -11.552 6.303 -1.068 1.00 0.00 C ATOM 340 CD1 LEU A 24 -12.501 7.209 -0.283 1.00 0.00 C ATOM 341 CD2 LEU A 24 -10.086 6.689 -0.855 1.00 0.00 C ATOM 0 H LEU A 24 -10.008 5.617 1.359 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.657 4.285 1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.087 4.227 -1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.790 4.558 -1.052 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.773 6.445 -2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.312 8.250 -0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.532 6.954 -0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.336 7.070 0.785 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.946 7.740 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.815 6.527 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.452 6.075 -1.495 1.00 0.00 H new ATOM 353 N THR A 25 -9.723 3.068 0.313 1.00 0.00 N ATOM 354 CA THR A 25 -8.876 1.895 0.437 1.00 0.00 C ATOM 355 C THR A 25 -7.821 2.110 1.523 1.00 0.00 C ATOM 356 O THR A 25 -8.110 1.971 2.711 1.00 0.00 O ATOM 357 CB THR A 25 -8.278 1.595 -0.940 1.00 0.00 C ATOM 358 OG1 THR A 25 -9.303 0.869 -1.614 1.00 0.00 O ATOM 359 CG2 THR A 25 -7.109 0.609 -0.869 1.00 0.00 C ATOM 0 H THR A 25 -9.368 3.785 -0.319 1.00 0.00 H new ATOM 0 HA THR A 25 -9.451 1.025 0.755 1.00 0.00 H new ATOM 0 HB THR A 25 -7.942 2.525 -1.399 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.999 0.636 -2.516 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.722 0.431 -1.872 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.319 1.025 -0.244 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.453 -0.332 -0.440 1.00 0.00 H new ATOM 367 N SER A 26 -6.619 2.446 1.078 1.00 0.00 N ATOM 368 CA SER A 26 -5.520 2.682 1.998 1.00 0.00 C ATOM 369 C SER A 26 -4.235 2.965 1.217 1.00 0.00 C ATOM 370 O SER A 26 -3.735 2.096 0.503 1.00 0.00 O ATOM 371 CB SER A 26 -5.319 1.489 2.935 1.00 0.00 C ATOM 372 OG SER A 26 -5.403 1.868 4.306 1.00 0.00 O ATOM 0 H SER A 26 -6.382 2.560 0.092 1.00 0.00 H new ATOM 0 HA SER A 26 -5.766 3.551 2.608 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.071 0.730 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.346 1.037 2.743 1.00 0.00 H new ATOM 0 HG SER A 26 -5.271 1.079 4.872 1.00 0.00 H new ATOM 378 N HIS A 27 -3.736 4.181 1.378 1.00 0.00 N ATOM 379 CA HIS A 27 -2.521 4.590 0.698 1.00 0.00 C ATOM 380 C HIS A 27 -1.341 4.521 1.669 1.00 0.00 C ATOM 381 O HIS A 27 -0.393 5.298 1.556 1.00 0.00 O ATOM 382 CB HIS A 27 -2.689 5.972 0.065 1.00 0.00 C ATOM 383 CG HIS A 27 -3.453 5.961 -1.238 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.810 7.120 -1.906 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.924 4.924 -1.987 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.466 6.782 -3.006 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.536 5.420 -3.055 1.00 0.00 N ATOM 0 H HIS A 27 -4.153 4.898 1.972 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.312 3.904 -0.123 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.204 6.624 0.771 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.703 6.404 -0.107 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.817 3.876 -1.751 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.874 7.465 -3.736 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.984 4.874 -3.791 1.00 0.00 H new ATOM 396 N TYR A 28 -1.438 3.588 2.605 1.00 0.00 N ATOM 397 CA TYR A 28 -0.390 3.409 3.596 1.00 0.00 C ATOM 398 C TYR A 28 0.885 2.859 2.954 1.00 0.00 C ATOM 399 O TYR A 28 1.513 1.951 3.493 1.00 0.00 O ATOM 400 CB TYR A 28 -0.927 2.383 4.596 1.00 0.00 C ATOM 401 CG TYR A 28 -0.961 2.883 6.042 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.713 3.992 6.371 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.240 2.224 7.016 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.746 4.462 7.732 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.271 2.694 8.377 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.023 3.789 8.668 1.00 0.00 C ATOM 407 OH TYR A 28 -1.054 4.234 9.952 1.00 0.00 O ATOM 0 H TYR A 28 -2.227 2.948 2.698 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.140 4.360 4.066 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.935 2.094 4.298 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.310 1.486 4.547 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.277 4.508 5.608 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.348 1.356 6.758 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.331 5.328 8.003 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.290 2.188 9.149 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.493 3.657 10.512 1.00 0.00 H new ATOM 417 N CYS A 29 1.228 3.435 1.811 1.00 0.00 N ATOM 418 CA CYS A 29 2.418 3.013 1.089 1.00 0.00 C ATOM 419 C CYS A 29 2.454 3.753 -0.250 1.00 0.00 C ATOM 420 O CYS A 29 1.466 4.364 -0.653 1.00 0.00 O ATOM 421 CB CYS A 29 2.459 1.496 0.905 1.00 0.00 C ATOM 422 SG CYS A 29 4.071 0.834 0.343 1.00 0.00 S ATOM 0 H CYS A 29 0.704 4.189 1.367 1.00 0.00 H new ATOM 0 HA CYS A 29 3.307 3.266 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.197 1.022 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.693 1.211 0.183 1.00 0.00 H new ATOM 427 N THR A 30 3.604 3.671 -0.904 1.00 0.00 N ATOM 428 CA THR A 30 3.782 4.324 -2.189 1.00 0.00 C ATOM 429 C THR A 30 4.170 3.300 -3.258 1.00 0.00 C ATOM 430 O THR A 30 3.652 3.334 -4.374 1.00 0.00 O ATOM 431 CB THR A 30 4.813 5.440 -2.013 1.00 0.00 C ATOM 432 OG1 THR A 30 5.191 5.777 -3.346 1.00 0.00 O ATOM 433 CG2 THR A 30 6.110 4.945 -1.372 1.00 0.00 C ATOM 0 H THR A 30 4.421 3.162 -0.567 1.00 0.00 H new ATOM 0 HA THR A 30 2.852 4.774 -2.537 1.00 0.00 H new ATOM 0 HB THR A 30 4.386 6.234 -1.400 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.857 6.496 -3.325 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.806 5.777 -1.270 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.894 4.530 -0.387 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.555 4.174 -2.001 1.00 0.00 H new ATOM 441 N GLY A 31 5.080 2.414 -2.880 1.00 0.00 N ATOM 442 CA GLY A 31 5.545 1.383 -3.792 1.00 0.00 C ATOM 443 C GLY A 31 7.074 1.362 -3.863 1.00 0.00 C ATOM 444 O GLY A 31 7.684 2.258 -4.445 1.00 0.00 O ATOM 0 H GLY A 31 5.508 2.389 -1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.179 0.410 -3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.134 1.559 -4.786 1.00 0.00 H new ATOM 448 N LYS A 32 7.647 0.330 -3.263 1.00 0.00 N ATOM 449 CA LYS A 32 9.093 0.179 -3.250 1.00 0.00 C ATOM 450 C LYS A 32 9.687 1.096 -2.178 1.00 0.00 C ATOM 451 O LYS A 32 9.722 2.314 -2.347 1.00 0.00 O ATOM 452 CB LYS A 32 9.667 0.415 -4.648 1.00 0.00 C ATOM 453 CG LYS A 32 11.117 -0.068 -4.733 1.00 0.00 C ATOM 454 CD LYS A 32 11.244 -1.510 -4.239 1.00 0.00 C ATOM 455 CE LYS A 32 12.601 -2.104 -4.622 1.00 0.00 C ATOM 456 NZ LYS A 32 13.629 -1.734 -3.624 1.00 0.00 N ATOM 0 H LYS A 32 7.137 -0.411 -2.782 1.00 0.00 H new ATOM 0 HA LYS A 32 9.368 -0.842 -2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.061 -0.109 -5.387 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.618 1.477 -4.891 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.467 -0.001 -5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.756 0.582 -4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.123 -1.539 -3.156 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.445 -2.116 -4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.524 -3.189 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.897 -1.745 -5.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.544 -2.145 -3.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.714 -0.698 -3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.353 -2.098 -2.690 1.00 0.00 H new ATOM 470 N SER A 33 10.138 0.474 -1.098 1.00 0.00 N ATOM 471 CA SER A 33 10.729 1.219 0.001 1.00 0.00 C ATOM 472 C SER A 33 9.638 1.672 0.973 1.00 0.00 C ATOM 473 O SER A 33 9.548 2.854 1.304 1.00 0.00 O ATOM 474 CB SER A 33 11.518 2.427 -0.512 1.00 0.00 C ATOM 475 OG SER A 33 12.560 2.802 0.383 1.00 0.00 O ATOM 0 H SER A 33 10.106 -0.536 -0.961 1.00 0.00 H new ATOM 0 HA SER A 33 11.423 0.562 0.524 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.944 2.194 -1.488 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.841 3.269 -0.653 1.00 0.00 H new ATOM 0 HG SER A 33 13.041 3.575 0.020 1.00 0.00 H new ATOM 481 N CYS A 34 8.836 0.710 1.402 1.00 0.00 N ATOM 482 CA CYS A 34 7.754 0.995 2.329 1.00 0.00 C ATOM 483 C CYS A 34 7.766 -0.072 3.425 1.00 0.00 C ATOM 484 O CYS A 34 8.717 -0.846 3.532 1.00 0.00 O ATOM 485 CB CYS A 34 6.401 1.064 1.616 1.00 0.00 C ATOM 486 SG CYS A 34 6.373 2.128 0.127 1.00 0.00 S ATOM 0 H CYS A 34 8.913 -0.269 1.125 1.00 0.00 H new ATOM 0 HA CYS A 34 7.906 1.977 2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.105 0.055 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.653 1.428 2.320 1.00 0.00 H new ATOM 491 N ASP A 35 6.700 -0.079 4.211 1.00 0.00 N ATOM 492 CA ASP A 35 6.577 -1.039 5.295 1.00 0.00 C ATOM 493 C ASP A 35 5.339 -0.702 6.131 1.00 0.00 C ATOM 494 O ASP A 35 5.373 -0.784 7.357 1.00 0.00 O ATOM 495 CB ASP A 35 7.797 -0.988 6.218 1.00 0.00 C ATOM 496 CG ASP A 35 7.717 -1.899 7.445 1.00 0.00 C ATOM 497 OD1 ASP A 35 6.860 -2.792 7.524 1.00 0.00 O ATOM 498 OD2 ASP A 35 8.598 -1.660 8.359 1.00 0.00 O ATOM 0 H ASP A 35 5.914 0.564 4.119 1.00 0.00 H new ATOM 0 HA ASP A 35 6.497 -2.034 4.856 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.682 -1.257 5.641 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.936 0.039 6.555 1.00 0.00 H new ATOM 504 N CYS A 36 4.277 -0.331 5.432 1.00 0.00 N ATOM 505 CA CYS A 36 3.031 0.018 6.093 1.00 0.00 C ATOM 506 C CYS A 36 1.891 -0.727 5.395 1.00 0.00 C ATOM 507 O CYS A 36 1.892 -0.864 4.173 1.00 0.00 O ATOM 508 CB CYS A 36 2.801 1.531 6.105 1.00 0.00 C ATOM 509 SG CYS A 36 2.754 2.287 7.770 1.00 0.00 S ATOM 0 H CYS A 36 4.253 -0.264 4.414 1.00 0.00 H new ATOM 0 HA CYS A 36 3.075 -0.285 7.139 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.592 2.009 5.527 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.861 1.745 5.597 1.00 0.00 H new ATOM 514 N PRO A 37 0.922 -1.201 6.223 1.00 0.00 N ATOM 515 CA PRO A 37 -0.221 -1.928 5.698 1.00 0.00 C ATOM 516 C PRO A 37 -1.213 -0.978 5.026 1.00 0.00 C ATOM 517 O PRO A 37 -1.500 0.098 5.548 1.00 0.00 O ATOM 518 CB PRO A 37 -0.811 -2.651 6.899 1.00 0.00 C ATOM 519 CG PRO A 37 -0.264 -1.940 8.125 1.00 0.00 C ATOM 520 CD PRO A 37 0.889 -1.058 7.677 1.00 0.00 C ATOM 0 HA PRO A 37 0.053 -2.637 4.917 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.900 -2.614 6.880 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.527 -3.703 6.899 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.042 -1.340 8.597 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.075 -2.664 8.866 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.730 -0.020 7.969 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.829 -1.376 8.128 1.00 0.00 H new ATOM 528 N LEU A 38 -1.709 -1.411 3.876 1.00 0.00 N ATOM 529 CA LEU A 38 -2.664 -0.611 3.126 1.00 0.00 C ATOM 530 C LEU A 38 -4.051 -1.249 3.231 1.00 0.00 C ATOM 531 O LEU A 38 -4.673 -1.559 2.216 1.00 0.00 O ATOM 532 CB LEU A 38 -2.184 -0.415 1.686 1.00 0.00 C ATOM 533 CG LEU A 38 -0.726 0.018 1.518 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.163 -1.174 1.159 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.606 1.150 0.495 1.00 0.00 C ATOM 0 H LEU A 38 -1.468 -2.304 3.446 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.740 0.390 3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.329 -1.350 1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.821 0.331 1.210 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.373 0.406 2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.194 -0.838 1.045 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.110 -1.920 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.180 -1.615 0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.440 1.440 0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.983 0.810 -0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.189 2.007 0.831 1.00 0.00 H new ATOM 547 N TYR A 39 -4.494 -1.425 4.467 1.00 0.00 N ATOM 548 CA TYR A 39 -5.796 -2.021 4.717 1.00 0.00 C ATOM 549 C TYR A 39 -6.515 -1.304 5.860 1.00 0.00 C ATOM 550 O TYR A 39 -5.891 -0.927 6.852 1.00 0.00 O ATOM 551 CB TYR A 39 -5.524 -3.468 5.130 1.00 0.00 C ATOM 552 CG TYR A 39 -5.121 -3.633 6.597 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.052 -3.432 7.595 1.00 0.00 C ATOM 554 CD2 TYR A 39 -3.825 -3.982 6.921 1.00 0.00 C ATOM 555 CE1 TYR A 39 -5.673 -3.587 8.975 1.00 0.00 C ATOM 556 CE2 TYR A 39 -3.446 -4.137 8.301 1.00 0.00 C ATOM 557 CZ TYR A 39 -4.389 -3.931 9.260 1.00 0.00 C ATOM 558 OH TYR A 39 -4.029 -4.078 10.564 1.00 0.00 O ATOM 0 H TYR A 39 -3.975 -1.166 5.306 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.428 -1.951 3.832 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.418 -4.063 4.941 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.732 -3.872 4.499 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -7.065 -3.158 7.341 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.096 -4.139 6.140 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.392 -3.434 9.766 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.436 -4.411 8.569 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.082 -4.326 10.616 1.00 0.00 H new ATOM 568 N PRO A 40 -7.852 -1.131 5.680 1.00 0.00 N ATOM 569 CA PRO A 40 -8.663 -0.467 6.687 1.00 0.00 C ATOM 570 C PRO A 40 -8.908 -1.382 7.886 1.00 0.00 C ATOM 571 O PRO A 40 -9.243 -2.554 7.719 1.00 0.00 O ATOM 572 CB PRO A 40 -9.943 -0.077 5.963 1.00 0.00 C ATOM 573 CG PRO A 40 -9.998 -0.943 4.716 1.00 0.00 C ATOM 574 CD PRO A 40 -8.623 -1.562 4.519 1.00 0.00 C ATOM 0 HA PRO A 40 -8.175 0.412 7.109 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.815 -0.246 6.594 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.938 0.982 5.703 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.755 -1.720 4.824 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.276 -0.345 3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.682 -2.649 4.465 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.165 -1.221 3.591 1.00 0.00 H new ATOM 582 N GLY A 41 -8.732 -0.813 9.070 1.00 0.00 N ATOM 583 CA GLY A 41 -8.929 -1.564 10.298 1.00 0.00 C ATOM 584 C GLY A 41 -10.402 -1.939 10.480 1.00 0.00 C ATOM 585 O GLY A 41 -11.036 -2.444 9.554 1.00 0.00 O ATOM 0 H GLY A 41 -8.455 0.159 9.205 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.320 -2.468 10.278 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.593 -0.972 11.149 1.00 0.00 H new TER 589 GLY A 41