USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -0.295 X(o=-0.29,f=-0.3) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0747 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00601 USER MOD Single : A 12 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.027) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 104:sc= 1.16 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0626 USER MOD Single : A 25 THR OG1 : rot -140:sc= 0.405 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00958 USER MOD Single : A 36 SER OG : rot 170:sc= 0 USER MOD Single : A 41 SER OG : rot -52:sc= 0.102 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.788 8.105 -3.905 1.00 0.00 N ATOM 43 CA CYS A 4 10.341 7.970 -4.031 1.00 0.00 C ATOM 44 C CYS A 4 9.763 7.192 -2.853 1.00 0.00 C ATOM 45 O CYS A 4 10.483 6.483 -2.151 1.00 0.00 O ATOM 46 CB CYS A 4 9.986 7.270 -5.344 1.00 0.00 C ATOM 47 SG CYS A 4 10.992 5.792 -5.695 1.00 0.00 S ATOM 0 HA CYS A 4 9.906 8.969 -4.031 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.935 6.983 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.102 7.979 -6.164 1.00 0.00 H new ATOM 52 N THR A 5 8.458 7.330 -2.644 1.00 0.00 N ATOM 53 CA THR A 5 7.782 6.640 -1.551 1.00 0.00 C ATOM 54 C THR A 5 7.923 5.128 -1.693 1.00 0.00 C ATOM 55 O THR A 5 7.708 4.572 -2.770 1.00 0.00 O ATOM 56 CB THR A 5 6.302 7.024 -1.515 1.00 0.00 C ATOM 57 OG1 THR A 5 6.093 8.276 -2.145 1.00 0.00 O ATOM 58 CG2 THR A 5 5.742 7.118 -0.112 1.00 0.00 C ATOM 0 H THR A 5 7.848 7.913 -3.217 1.00 0.00 H new ATOM 0 HA THR A 5 8.252 6.945 -0.616 1.00 0.00 H new ATOM 0 HB THR A 5 5.783 6.224 -2.043 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.140 8.503 -2.113 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.689 7.394 -0.158 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.843 6.153 0.385 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.291 7.874 0.449 1.00 0.00 H new ATOM 66 N THR A 6 8.285 4.467 -0.598 1.00 0.00 N ATOM 67 CA THR A 6 8.455 3.019 -0.600 1.00 0.00 C ATOM 68 C THR A 6 7.317 2.337 0.152 1.00 0.00 C ATOM 69 O THR A 6 6.585 2.978 0.906 1.00 0.00 O ATOM 70 CB THR A 6 9.796 2.641 0.031 1.00 0.00 C ATOM 71 OG1 THR A 6 10.136 3.546 1.066 1.00 0.00 O ATOM 72 CG2 THR A 6 10.940 2.626 -0.960 1.00 0.00 C ATOM 0 H THR A 6 8.466 4.912 0.302 1.00 0.00 H new ATOM 0 HA THR A 6 8.439 2.678 -1.635 1.00 0.00 H new ATOM 0 HB THR A 6 9.659 1.632 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.996 3.286 1.458 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.862 2.350 -0.448 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.731 1.900 -1.746 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.052 3.616 -1.401 1.00 0.00 H new ATOM 80 N GLY A 7 7.173 1.033 -0.060 1.00 0.00 N ATOM 81 CA GLY A 7 6.122 0.285 0.605 1.00 0.00 C ATOM 82 C GLY A 7 5.505 -0.773 -0.292 1.00 0.00 C ATOM 83 O GLY A 7 5.662 -0.722 -1.512 1.00 0.00 O ATOM 0 H GLY A 7 7.765 0.481 -0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.528 -0.192 1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.345 0.973 0.937 1.00 0.00 H new ATOM 87 N PRO A 8 4.792 -1.753 0.289 1.00 0.00 N ATOM 88 CA PRO A 8 4.153 -2.826 -0.479 1.00 0.00 C ATOM 89 C PRO A 8 3.280 -2.289 -1.608 1.00 0.00 C ATOM 90 O PRO A 8 3.194 -2.888 -2.680 1.00 0.00 O ATOM 91 CB PRO A 8 3.295 -3.548 0.562 1.00 0.00 C ATOM 92 CG PRO A 8 3.964 -3.269 1.863 1.00 0.00 C ATOM 93 CD PRO A 8 4.554 -1.892 1.738 1.00 0.00 C ATOM 0 HA PRO A 8 4.886 -3.469 -0.966 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.270 -3.177 0.556 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.248 -4.619 0.363 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.251 -3.315 2.686 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.738 -4.008 2.070 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.871 -1.127 2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.478 -1.797 2.308 1.00 0.00 H new ATOM 101 N CYS A 9 2.633 -1.154 -1.360 1.00 0.00 N ATOM 102 CA CYS A 9 1.766 -0.535 -2.356 1.00 0.00 C ATOM 103 C CYS A 9 2.584 0.042 -3.506 1.00 0.00 C ATOM 104 O CYS A 9 2.192 -0.053 -4.669 1.00 0.00 O ATOM 105 CB CYS A 9 0.920 0.565 -1.713 1.00 0.00 C ATOM 106 SG CYS A 9 -0.433 1.176 -2.769 1.00 0.00 S ATOM 0 H CYS A 9 2.693 -0.645 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 9 1.105 -1.305 -2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.497 0.186 -0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.568 1.401 -1.452 1.00 0.00 H new ATOM 111 N CYS A 10 3.723 0.641 -3.173 1.00 0.00 N ATOM 112 CA CYS A 10 4.597 1.235 -4.178 1.00 0.00 C ATOM 113 C CYS A 10 5.388 0.159 -4.915 1.00 0.00 C ATOM 114 O CYS A 10 6.012 -0.702 -4.293 1.00 0.00 O ATOM 115 CB CYS A 10 5.555 2.233 -3.526 1.00 0.00 C ATOM 116 SG CYS A 10 4.947 3.951 -3.519 1.00 0.00 S ATOM 0 H CYS A 10 4.062 0.728 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 10 3.973 1.761 -4.901 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.744 1.921 -2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.510 2.199 -4.050 1.00 0.00 H new ATOM 121 N ARG A 11 5.359 0.214 -6.242 1.00 0.00 N ATOM 122 CA ARG A 11 6.075 -0.755 -7.064 1.00 0.00 C ATOM 123 C ARG A 11 7.348 -0.145 -7.640 1.00 0.00 C ATOM 124 O ARG A 11 7.292 0.790 -8.439 1.00 0.00 O ATOM 125 CB ARG A 11 5.177 -1.257 -8.196 1.00 0.00 C ATOM 126 CG ARG A 11 5.801 -2.372 -9.019 1.00 0.00 C ATOM 127 CD ARG A 11 5.560 -3.733 -8.386 1.00 0.00 C ATOM 128 NE ARG A 11 4.393 -4.403 -8.956 1.00 0.00 N ATOM 129 CZ ARG A 11 4.344 -4.876 -10.199 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.393 -4.756 -11.004 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.244 -5.472 -10.638 1.00 0.00 N ATOM 0 H ARG A 11 4.847 0.920 -6.772 1.00 0.00 H new ATOM 0 HA ARG A 11 6.353 -1.597 -6.430 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.237 -1.612 -7.773 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.936 -0.422 -8.854 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.385 -2.359 -10.026 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.873 -2.199 -9.115 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.441 -4.359 -8.525 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.421 -3.614 -7.312 1.00 0.00 H new ATOM 0 HE ARG A 11 3.568 -4.515 -8.367 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.242 -4.299 -10.671 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.350 -5.120 -11.956 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.436 -5.568 -10.023 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.206 -5.835 -11.591 1.00 0.00 H new ATOM 145 N GLN A 12 8.494 -0.680 -7.229 1.00 0.00 N ATOM 146 CA GLN A 12 9.784 -0.189 -7.703 1.00 0.00 C ATOM 147 C GLN A 12 10.014 1.253 -7.262 1.00 0.00 C ATOM 148 O GLN A 12 10.726 1.510 -6.291 1.00 0.00 O ATOM 149 CB GLN A 12 9.868 -0.296 -9.228 1.00 0.00 C ATOM 150 CG GLN A 12 10.520 -1.580 -9.713 1.00 0.00 C ATOM 151 CD GLN A 12 9.586 -2.772 -9.638 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.557 -3.491 -8.639 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.817 -2.989 -10.698 1.00 0.00 N ATOM 0 H GLN A 12 8.556 -1.454 -6.568 1.00 0.00 H new ATOM 0 HA GLN A 12 10.565 -0.809 -7.263 1.00 0.00 H new ATOM 0 HB2 GLN A 12 8.863 -0.229 -9.644 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.430 0.555 -9.613 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.853 -1.448 -10.743 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.408 -1.781 -9.114 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.874 -2.368 -11.505 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.170 -3.777 -10.706 1.00 0.00 H new ATOM 162 N CYS A 13 9.408 2.189 -7.982 1.00 0.00 N ATOM 163 CA CYS A 13 9.545 3.606 -7.667 1.00 0.00 C ATOM 164 C CYS A 13 8.361 4.401 -8.210 1.00 0.00 C ATOM 165 O CYS A 13 8.505 5.191 -9.143 1.00 0.00 O ATOM 166 CB CYS A 13 10.852 4.153 -8.244 1.00 0.00 C ATOM 167 SG CYS A 13 11.250 5.849 -7.707 1.00 0.00 S ATOM 0 H CYS A 13 8.816 1.992 -8.789 1.00 0.00 H new ATOM 0 HA CYS A 13 9.563 3.713 -6.582 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.669 3.491 -7.956 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.793 4.132 -9.332 1.00 0.00 H new ATOM 172 N LYS A 14 7.190 4.185 -7.619 1.00 0.00 N ATOM 173 CA LYS A 14 5.980 4.880 -8.042 1.00 0.00 C ATOM 174 C LYS A 14 4.839 4.630 -7.062 1.00 0.00 C ATOM 175 O LYS A 14 4.778 3.583 -6.419 1.00 0.00 O ATOM 176 CB LYS A 14 5.572 4.429 -9.446 1.00 0.00 C ATOM 177 CG LYS A 14 6.154 5.290 -10.555 1.00 0.00 C ATOM 178 CD LYS A 14 5.206 5.388 -11.739 1.00 0.00 C ATOM 179 CE LYS A 14 5.961 5.389 -13.059 1.00 0.00 C ATOM 180 NZ LYS A 14 5.162 4.779 -14.157 1.00 0.00 N ATOM 0 H LYS A 14 7.054 3.534 -6.846 1.00 0.00 H new ATOM 0 HA LYS A 14 6.192 5.949 -8.059 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.890 3.397 -9.594 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.485 4.441 -9.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.362 6.288 -10.171 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.105 4.870 -10.883 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.509 4.551 -11.718 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.613 6.299 -11.657 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.223 6.413 -13.326 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.896 4.841 -12.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.712 4.799 -15.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.933 3.794 -13.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.281 5.317 -14.286 1.00 0.00 H new ATOM 194 N LEU A 15 3.935 5.599 -6.954 1.00 0.00 N ATOM 195 CA LEU A 15 2.795 5.484 -6.052 1.00 0.00 C ATOM 196 C LEU A 15 1.605 4.843 -6.759 1.00 0.00 C ATOM 197 O LEU A 15 1.093 5.377 -7.743 1.00 0.00 O ATOM 198 CB LEU A 15 2.402 6.861 -5.514 1.00 0.00 C ATOM 199 CG LEU A 15 1.745 6.853 -4.133 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.954 8.188 -3.435 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.262 6.537 -4.252 1.00 0.00 C ATOM 0 H LEU A 15 3.970 6.472 -7.480 1.00 0.00 H new ATOM 0 HA LEU A 15 3.087 4.846 -5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.294 7.486 -5.471 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.718 7.329 -6.222 1.00 0.00 H new ATOM 0 HG LEU A 15 2.215 6.075 -3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.480 8.164 -2.454 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.022 8.374 -3.317 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.511 8.984 -4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.190 6.535 -3.260 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.223 7.293 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.135 5.556 -4.711 1.00 0.00 H new ATOM 213 N LYS A 16 1.170 3.694 -6.251 1.00 0.00 N ATOM 214 CA LYS A 16 0.040 2.980 -6.834 1.00 0.00 C ATOM 215 C LYS A 16 -1.230 3.825 -6.768 1.00 0.00 C ATOM 216 O LYS A 16 -1.405 4.627 -5.852 1.00 0.00 O ATOM 217 CB LYS A 16 -0.178 1.651 -6.108 1.00 0.00 C ATOM 218 CG LYS A 16 -0.552 0.506 -7.035 1.00 0.00 C ATOM 219 CD LYS A 16 0.008 -0.818 -6.540 1.00 0.00 C ATOM 220 CE LYS A 16 1.373 -1.105 -7.143 1.00 0.00 C ATOM 221 NZ LYS A 16 1.266 -1.780 -8.466 1.00 0.00 N ATOM 0 H LYS A 16 1.583 3.238 -5.437 1.00 0.00 H new ATOM 0 HA LYS A 16 0.268 2.781 -7.881 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.732 1.388 -5.568 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.965 1.777 -5.364 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.637 0.438 -7.111 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.175 0.710 -8.037 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.086 -0.798 -5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.680 -1.624 -6.795 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.924 -0.171 -7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.946 -1.733 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.219 -1.958 -8.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.763 -2.684 -8.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.741 -1.170 -9.125 1.00 0.00 H new ATOM 235 N PRO A 17 -2.138 3.653 -7.745 1.00 0.00 N ATOM 236 CA PRO A 17 -3.397 4.404 -7.794 1.00 0.00 C ATOM 237 C PRO A 17 -4.174 4.316 -6.485 1.00 0.00 C ATOM 238 O PRO A 17 -4.181 3.278 -5.824 1.00 0.00 O ATOM 239 CB PRO A 17 -4.174 3.726 -8.924 1.00 0.00 C ATOM 240 CG PRO A 17 -3.127 3.124 -9.795 1.00 0.00 C ATOM 241 CD PRO A 17 -2.009 2.716 -8.877 1.00 0.00 C ATOM 0 HA PRO A 17 -3.230 5.469 -7.955 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.852 2.966 -8.537 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.781 4.445 -9.474 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.519 2.264 -10.339 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.779 3.840 -10.539 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.111 1.680 -8.555 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.037 2.804 -9.363 1.00 0.00 H new ATOM 249 N ALA A 18 -4.828 5.413 -6.116 1.00 0.00 N ATOM 250 CA ALA A 18 -5.608 5.460 -4.886 1.00 0.00 C ATOM 251 C ALA A 18 -6.717 4.413 -4.899 1.00 0.00 C ATOM 252 O ALA A 18 -7.569 4.407 -5.788 1.00 0.00 O ATOM 253 CB ALA A 18 -6.195 6.849 -4.686 1.00 0.00 C ATOM 0 H ALA A 18 -4.833 6.281 -6.652 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.941 5.236 -4.054 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.775 6.869 -3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.388 7.579 -4.624 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.843 7.095 -5.527 1.00 0.00 H new ATOM 259 N GLY A 19 -6.700 3.528 -3.908 1.00 0.00 N ATOM 260 CA GLY A 19 -7.709 2.488 -3.824 1.00 0.00 C ATOM 261 C GLY A 19 -7.158 1.116 -4.160 1.00 0.00 C ATOM 262 O GLY A 19 -7.886 0.247 -4.638 1.00 0.00 O ATOM 0 H GLY A 19 -6.005 3.512 -3.161 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.126 2.472 -2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.527 2.724 -4.505 1.00 0.00 H new ATOM 266 N THR A 20 -5.867 0.922 -3.909 1.00 0.00 N ATOM 267 CA THR A 20 -5.218 -0.354 -4.188 1.00 0.00 C ATOM 268 C THR A 20 -4.970 -1.131 -2.899 1.00 0.00 C ATOM 269 O THR A 20 -4.664 -0.548 -1.859 1.00 0.00 O ATOM 270 CB THR A 20 -3.896 -0.128 -4.922 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.067 0.782 -5.995 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.301 -1.399 -5.489 1.00 0.00 C ATOM 0 H THR A 20 -5.250 1.632 -3.513 1.00 0.00 H new ATOM 0 HA THR A 20 -5.883 -0.940 -4.823 1.00 0.00 H new ATOM 0 HB THR A 20 -3.214 0.270 -4.171 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.708 1.658 -5.741 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.365 -1.167 -5.997 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.110 -2.104 -4.680 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.999 -1.842 -6.199 1.00 0.00 H new ATOM 280 N THR A 21 -5.106 -2.451 -2.975 1.00 0.00 N ATOM 281 CA THR A 21 -4.896 -3.309 -1.814 1.00 0.00 C ATOM 282 C THR A 21 -3.421 -3.354 -1.430 1.00 0.00 C ATOM 283 O THR A 21 -2.554 -3.554 -2.280 1.00 0.00 O ATOM 284 CB THR A 21 -5.404 -4.723 -2.101 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.279 -5.031 -3.478 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.853 -4.928 -1.714 1.00 0.00 C ATOM 0 H THR A 21 -5.360 -2.950 -3.828 1.00 0.00 H new ATOM 0 HA THR A 21 -5.457 -2.891 -0.978 1.00 0.00 H new ATOM 0 HB THR A 21 -4.785 -5.382 -1.492 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.607 -5.940 -3.641 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.150 -5.951 -1.944 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.974 -4.746 -0.646 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.481 -4.234 -2.273 1.00 0.00 H new ATOM 294 N CYS A 22 -3.144 -3.168 -0.144 1.00 0.00 N ATOM 295 CA CYS A 22 -1.773 -3.188 0.354 1.00 0.00 C ATOM 296 C CYS A 22 -1.119 -4.541 0.091 1.00 0.00 C ATOM 297 O CYS A 22 -0.031 -4.615 -0.480 1.00 0.00 O ATOM 298 CB CYS A 22 -1.747 -2.878 1.851 1.00 0.00 C ATOM 299 SG CYS A 22 -0.316 -1.882 2.380 1.00 0.00 S ATOM 0 H CYS A 22 -3.850 -3.002 0.573 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.208 -2.422 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.662 -2.350 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.748 -3.816 2.405 1.00 0.00 H new ATOM 304 N TRP A 23 -1.789 -5.608 0.512 1.00 0.00 N ATOM 305 CA TRP A 23 -1.273 -6.959 0.323 1.00 0.00 C ATOM 306 C TRP A 23 -2.404 -7.982 0.355 1.00 0.00 C ATOM 307 O TRP A 23 -2.626 -8.645 1.369 1.00 0.00 O ATOM 308 CB TRP A 23 -0.240 -7.289 1.401 1.00 0.00 C ATOM 309 CG TRP A 23 0.821 -8.239 0.937 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.685 -8.058 -0.105 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.130 -9.520 1.497 1.00 0.00 C ATOM 312 NE1 TRP A 23 2.512 -9.148 -0.227 1.00 0.00 N ATOM 313 CE2 TRP A 23 2.191 -10.059 0.746 1.00 0.00 C ATOM 314 CE3 TRP A 23 0.613 -10.264 2.562 1.00 0.00 C ATOM 315 CZ2 TRP A 23 2.744 -11.307 1.026 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.162 -11.501 2.839 1.00 0.00 C ATOM 317 CH2 TRP A 23 2.218 -12.012 2.074 1.00 0.00 C ATOM 0 H TRP A 23 -2.691 -5.564 0.987 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.793 -7.005 -0.655 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.231 -6.365 1.737 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.750 -7.719 2.263 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.714 -7.185 -0.740 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.245 -9.261 -0.927 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.201 -9.878 3.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.558 -11.703 0.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.770 -12.084 3.659 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.625 -12.982 2.316 1.00 0.00 H new ATOM 328 N ARG A 24 -3.115 -8.107 -0.761 1.00 0.00 N ATOM 329 CA ARG A 24 -4.222 -9.050 -0.860 1.00 0.00 C ATOM 330 C ARG A 24 -3.725 -10.487 -0.745 1.00 0.00 C ATOM 331 O ARG A 24 -2.846 -10.912 -1.494 1.00 0.00 O ATOM 332 CB ARG A 24 -4.965 -8.859 -2.184 1.00 0.00 C ATOM 333 CG ARG A 24 -6.271 -9.632 -2.266 1.00 0.00 C ATOM 334 CD ARG A 24 -6.539 -10.125 -3.679 1.00 0.00 C ATOM 335 NE ARG A 24 -7.227 -11.413 -3.688 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.486 -11.585 -3.291 1.00 0.00 C ATOM 337 NH1 ARG A 24 -9.197 -10.553 -2.852 1.00 0.00 N ATOM 338 NH2 ARG A 24 -9.035 -12.791 -3.332 1.00 0.00 N ATOM 0 H ARG A 24 -2.944 -7.567 -1.609 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.907 -8.855 -0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.171 -7.798 -2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.316 -9.170 -3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.236 -10.481 -1.584 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.093 -8.995 -1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.141 -9.389 -4.212 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.595 -10.214 -4.217 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.712 -12.229 -4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.779 -9.623 -2.818 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.161 -10.690 -2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.493 -13.587 -3.668 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.000 -12.923 -3.028 1.00 0.00 H new ATOM 352 N THR A 25 -4.295 -11.231 0.197 1.00 0.00 N ATOM 353 CA THR A 25 -3.910 -12.621 0.410 1.00 0.00 C ATOM 354 C THR A 25 -4.991 -13.374 1.178 1.00 0.00 C ATOM 355 O THR A 25 -5.772 -14.126 0.594 1.00 0.00 O ATOM 356 CB THR A 25 -2.582 -12.695 1.167 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.571 -11.782 2.251 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.380 -12.390 0.299 1.00 0.00 C ATOM 0 H THR A 25 -5.025 -10.895 0.825 1.00 0.00 H new ATOM 0 HA THR A 25 -3.790 -13.092 -0.566 1.00 0.00 H new ATOM 0 HB THR A 25 -2.506 -13.725 1.516 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.689 -11.360 2.314 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.472 -12.460 0.898 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.331 -13.108 -0.520 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.470 -11.382 -0.107 1.00 0.00 H new ATOM 366 N SER A 26 -5.030 -13.165 2.487 1.00 0.00 N ATOM 367 CA SER A 26 -6.015 -13.822 3.340 1.00 0.00 C ATOM 368 C SER A 26 -5.869 -13.369 4.788 1.00 0.00 C ATOM 369 O SER A 26 -6.861 -13.165 5.489 1.00 0.00 O ATOM 370 CB SER A 26 -5.866 -15.342 3.251 1.00 0.00 C ATOM 371 OG SER A 26 -4.569 -15.752 3.647 1.00 0.00 O ATOM 0 H SER A 26 -4.390 -12.545 2.983 1.00 0.00 H new ATOM 0 HA SER A 26 -7.008 -13.541 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.612 -15.821 3.885 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.058 -15.670 2.229 1.00 0.00 H new ATOM 0 HG SER A 26 -4.500 -16.727 3.583 1.00 0.00 H new ATOM 377 N VAL A 27 -4.627 -13.214 5.229 1.00 0.00 N ATOM 378 CA VAL A 27 -4.348 -12.785 6.595 1.00 0.00 C ATOM 379 C VAL A 27 -4.510 -11.276 6.741 1.00 0.00 C ATOM 380 O VAL A 27 -4.908 -10.784 7.797 1.00 0.00 O ATOM 381 CB VAL A 27 -2.924 -13.182 7.029 1.00 0.00 C ATOM 382 CG1 VAL A 27 -2.777 -14.696 7.055 1.00 0.00 C ATOM 383 CG2 VAL A 27 -1.887 -12.552 6.110 1.00 0.00 C ATOM 0 H VAL A 27 -3.796 -13.379 4.661 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.069 -13.289 7.238 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.754 -12.806 8.038 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.765 -14.958 7.364 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.492 -15.119 7.760 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.968 -15.097 6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.888 -12.845 6.434 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.052 -12.893 5.088 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.977 -11.466 6.149 1.00 0.00 H new ATOM 387 N SER A 28 -4.199 -10.546 5.675 1.00 0.00 N ATOM 388 CA SER A 28 -4.310 -9.092 5.685 1.00 0.00 C ATOM 389 C SER A 28 -5.401 -8.623 4.728 1.00 0.00 C ATOM 390 O SER A 28 -5.999 -9.426 4.011 1.00 0.00 O ATOM 391 CB SER A 28 -2.972 -8.455 5.302 1.00 0.00 C ATOM 392 OG SER A 28 -2.870 -7.137 5.813 1.00 0.00 O ATOM 0 H SER A 28 -3.868 -10.938 4.793 1.00 0.00 H new ATOM 0 HA SER A 28 -4.578 -8.780 6.694 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.153 -9.062 5.687 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.872 -8.436 4.217 1.00 0.00 H new ATOM 0 HG SER A 28 -2.006 -6.753 5.556 1.00 0.00 H new ATOM 398 N SER A 29 -5.655 -7.319 4.722 1.00 0.00 N ATOM 399 CA SER A 29 -6.675 -6.743 3.853 1.00 0.00 C ATOM 400 C SER A 29 -6.657 -5.219 3.930 1.00 0.00 C ATOM 401 O SER A 29 -7.704 -4.573 3.874 1.00 0.00 O ATOM 402 CB SER A 29 -8.059 -7.268 4.238 1.00 0.00 C ATOM 403 OG SER A 29 -8.909 -7.344 3.107 1.00 0.00 O ATOM 0 H SER A 29 -5.169 -6.641 5.309 1.00 0.00 H new ATOM 0 HA SER A 29 -6.454 -7.040 2.828 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.964 -8.254 4.692 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.504 -6.614 4.988 1.00 0.00 H new ATOM 0 HG SER A 29 -9.787 -7.684 3.380 1.00 0.00 H new ATOM 409 N HIS A 30 -5.462 -4.652 4.057 1.00 0.00 N ATOM 410 CA HIS A 30 -5.308 -3.204 4.141 1.00 0.00 C ATOM 411 C HIS A 30 -5.642 -2.543 2.808 1.00 0.00 C ATOM 412 O HIS A 30 -6.021 -3.215 1.848 1.00 0.00 O ATOM 413 CB HIS A 30 -3.881 -2.846 4.558 1.00 0.00 C ATOM 414 CG HIS A 30 -3.555 -3.232 5.968 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.760 -2.465 6.794 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.921 -4.312 6.698 1.00 0.00 C ATOM 417 CE1 HIS A 30 -2.651 -3.056 7.970 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.346 -4.178 7.938 1.00 0.00 N ATOM 0 H HIS A 30 -4.586 -5.173 4.104 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.003 -2.833 4.894 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.180 -3.338 3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.736 -1.772 4.441 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.324 -1.579 6.537 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.548 -5.127 6.367 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.089 -2.685 8.814 1.00 0.00 H new ATOM 427 N TYR A 31 -5.497 -1.223 2.755 1.00 0.00 N ATOM 428 CA TYR A 31 -5.783 -0.471 1.539 1.00 0.00 C ATOM 429 C TYR A 31 -4.840 0.720 1.401 1.00 0.00 C ATOM 430 O TYR A 31 -4.412 1.304 2.397 1.00 0.00 O ATOM 431 CB TYR A 31 -7.234 0.011 1.541 1.00 0.00 C ATOM 432 CG TYR A 31 -8.239 -1.091 1.291 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.119 -1.495 2.287 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.308 -1.727 0.058 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.039 -2.501 2.062 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.225 -2.735 -0.175 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.088 -3.118 0.830 1.00 0.00 C ATOM 438 OH TYR A 31 -11.002 -4.121 0.602 1.00 0.00 O ATOM 0 H TYR A 31 -5.183 -0.652 3.540 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.629 -1.134 0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.451 0.478 2.501 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.354 0.780 0.778 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.083 -1.015 3.254 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.634 -1.429 -0.732 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.716 -2.803 2.847 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.265 -3.220 -1.139 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.906 -4.449 -0.316 1.00 0.00 H new ATOM 448 N CYS A 32 -4.519 1.074 0.161 1.00 0.00 N ATOM 449 CA CYS A 32 -3.626 2.196 -0.106 1.00 0.00 C ATOM 450 C CYS A 32 -4.360 3.524 0.050 1.00 0.00 C ATOM 451 O CYS A 32 -5.580 3.556 0.209 1.00 0.00 O ATOM 452 CB CYS A 32 -3.043 2.085 -1.516 1.00 0.00 C ATOM 453 SG CYS A 32 -1.307 2.624 -1.647 1.00 0.00 S ATOM 0 H CYS A 32 -4.863 0.601 -0.674 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.814 2.163 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.117 1.049 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.650 2.682 -2.197 1.00 0.00 H new ATOM 458 N THR A 33 -3.607 4.619 0.003 1.00 0.00 N ATOM 459 CA THR A 33 -4.186 5.950 0.140 1.00 0.00 C ATOM 460 C THR A 33 -4.199 6.678 -1.201 1.00 0.00 C ATOM 461 O THR A 33 -5.261 6.937 -1.768 1.00 0.00 O ATOM 462 CB THR A 33 -3.402 6.767 1.168 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.016 6.487 1.080 1.00 0.00 O ATOM 464 CG2 THR A 33 -3.833 6.504 2.595 1.00 0.00 C ATOM 0 H THR A 33 -2.596 4.610 -0.129 1.00 0.00 H new ATOM 0 HA THR A 33 -5.215 5.838 0.483 1.00 0.00 H new ATOM 0 HB THR A 33 -3.610 7.810 0.928 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.532 7.020 1.744 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.238 7.115 3.273 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.887 6.757 2.709 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.685 5.450 2.831 1.00 0.00 H new ATOM 472 N GLY A 34 -3.013 7.005 -1.703 1.00 0.00 N ATOM 473 CA GLY A 34 -2.910 7.699 -2.973 1.00 0.00 C ATOM 474 C GLY A 34 -1.787 8.717 -2.989 1.00 0.00 C ATOM 475 O GLY A 34 -1.119 8.898 -4.007 1.00 0.00 O ATOM 0 H GLY A 34 -2.121 6.802 -1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.748 6.972 -3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.854 8.201 -3.187 1.00 0.00 H new ATOM 479 N ARG A 35 -1.577 9.382 -1.857 1.00 0.00 N ATOM 480 CA ARG A 35 -0.527 10.387 -1.745 1.00 0.00 C ATOM 481 C ARG A 35 0.755 9.775 -1.190 1.00 0.00 C ATOM 482 O ARG A 35 1.857 10.210 -1.523 1.00 0.00 O ATOM 483 CB ARG A 35 -0.986 11.537 -0.847 1.00 0.00 C ATOM 484 CG ARG A 35 -1.764 12.613 -1.588 1.00 0.00 C ATOM 485 CD ARG A 35 -3.186 12.167 -1.886 1.00 0.00 C ATOM 486 NE ARG A 35 -3.717 12.799 -3.092 1.00 0.00 N ATOM 487 CZ ARG A 35 -4.095 14.074 -3.156 1.00 0.00 C ATOM 488 NH1 ARG A 35 -4.003 14.854 -2.086 1.00 0.00 N ATOM 489 NH2 ARG A 35 -4.566 14.569 -4.292 1.00 0.00 N ATOM 0 H ARG A 35 -2.120 9.243 -1.005 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.322 10.774 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.608 11.136 -0.047 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.114 11.990 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.785 13.525 -0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.254 12.855 -2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.209 11.084 -2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.827 12.408 -1.038 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.803 12.230 -3.934 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.641 14.477 -1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.294 15.830 -2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.639 13.973 -5.117 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.856 15.546 -4.341 1.00 0.00 H new ATOM 503 N SER A 36 0.603 8.762 -0.342 1.00 0.00 N ATOM 504 CA SER A 36 1.748 8.090 0.259 1.00 0.00 C ATOM 505 C SER A 36 1.656 6.580 0.065 1.00 0.00 C ATOM 506 O SER A 36 0.644 6.065 -0.410 1.00 0.00 O ATOM 507 CB SER A 36 1.834 8.420 1.750 1.00 0.00 C ATOM 508 OG SER A 36 2.143 9.788 1.954 1.00 0.00 O ATOM 0 H SER A 36 -0.302 8.389 -0.056 1.00 0.00 H new ATOM 0 HA SER A 36 2.650 8.448 -0.238 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.886 8.182 2.233 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.596 7.798 2.220 1.00 0.00 H new ATOM 0 HG SER A 36 2.034 10.010 2.902 1.00 0.00 H new ATOM 514 N CYS A 37 2.719 5.875 0.437 1.00 0.00 N ATOM 515 CA CYS A 37 2.759 4.423 0.305 1.00 0.00 C ATOM 516 C CYS A 37 3.018 3.760 1.654 1.00 0.00 C ATOM 517 O CYS A 37 3.603 2.679 1.723 1.00 0.00 O ATOM 518 CB CYS A 37 3.841 4.011 -0.695 1.00 0.00 C ATOM 519 SG CYS A 37 3.249 3.860 -2.412 1.00 0.00 S ATOM 0 H CYS A 37 3.565 6.286 0.832 1.00 0.00 H new ATOM 0 HA CYS A 37 1.788 4.090 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.648 4.743 -0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.265 3.056 -0.383 1.00 0.00 H new ATOM 524 N GLU A 38 2.579 4.414 2.724 1.00 0.00 N ATOM 525 CA GLU A 38 2.764 3.887 4.071 1.00 0.00 C ATOM 526 C GLU A 38 1.502 3.181 4.557 1.00 0.00 C ATOM 527 O GLU A 38 0.526 3.826 4.937 1.00 0.00 O ATOM 528 CB GLU A 38 3.136 5.015 5.037 1.00 0.00 C ATOM 529 CG GLU A 38 2.066 6.087 5.160 1.00 0.00 C ATOM 530 CD GLU A 38 2.645 7.488 5.190 1.00 0.00 C ATOM 531 OE1 GLU A 38 1.938 8.432 4.780 1.00 0.00 O ATOM 532 OE2 GLU A 38 3.806 7.641 5.625 1.00 0.00 O ATOM 0 H GLU A 38 2.093 5.310 2.685 1.00 0.00 H new ATOM 0 HA GLU A 38 3.577 3.161 4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.328 4.590 6.022 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.065 5.477 4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.374 6.002 4.322 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.489 5.917 6.069 1.00 0.00 H new ATOM 539 N CYS A 39 1.531 1.852 4.540 1.00 0.00 N ATOM 540 CA CYS A 39 0.389 1.057 4.979 1.00 0.00 C ATOM 541 C CYS A 39 0.021 1.382 6.426 1.00 0.00 C ATOM 542 O CYS A 39 0.759 1.042 7.351 1.00 0.00 O ATOM 543 CB CYS A 39 0.702 -0.435 4.845 1.00 0.00 C ATOM 544 SG CYS A 39 -0.718 -1.449 4.322 1.00 0.00 S ATOM 0 H CYS A 39 2.332 1.303 4.227 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.461 1.305 4.343 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.510 -0.562 4.125 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.067 -0.806 5.803 1.00 0.00 H new ATOM 549 N PRO A 40 -1.129 2.046 6.646 1.00 0.00 N ATOM 550 CA PRO A 40 -1.583 2.410 7.993 1.00 0.00 C ATOM 551 C PRO A 40 -1.607 1.214 8.938 1.00 0.00 C ATOM 552 O PRO A 40 -1.399 0.075 8.520 1.00 0.00 O ATOM 553 CB PRO A 40 -3.000 2.939 7.763 1.00 0.00 C ATOM 554 CG PRO A 40 -3.004 3.412 6.351 1.00 0.00 C ATOM 555 CD PRO A 40 -2.076 2.493 5.606 1.00 0.00 C ATOM 0 HA PRO A 40 -0.917 3.133 8.465 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.744 2.158 7.921 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.237 3.749 8.452 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.009 3.377 5.930 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.666 4.446 6.285 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.612 1.654 5.163 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.566 3.010 4.793 1.00 0.00 H new ATOM 563 N SER A 41 -1.863 1.480 10.215 1.00 0.00 N ATOM 564 CA SER A 41 -1.916 0.425 11.221 1.00 0.00 C ATOM 565 C SER A 41 -3.338 0.236 11.737 1.00 0.00 C ATOM 566 O SER A 41 -3.546 -0.122 12.896 1.00 0.00 O ATOM 567 CB SER A 41 -0.978 0.754 12.384 1.00 0.00 C ATOM 568 OG SER A 41 -0.671 -0.407 13.136 1.00 0.00 O ATOM 0 H SER A 41 -2.037 2.417 10.578 1.00 0.00 H new ATOM 0 HA SER A 41 -1.592 -0.505 10.754 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.059 1.196 12.000 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.443 1.498 13.031 1.00 0.00 H new ATOM 0 HG SER A 41 -1.501 -0.859 13.393 1.00 0.00 H new ATOM 574 N TYR A 42 -4.315 0.478 10.868 1.00 0.00 N ATOM 575 CA TYR A 42 -5.718 0.334 11.237 1.00 0.00 C ATOM 576 C TYR A 42 -6.594 0.177 9.995 1.00 0.00 C ATOM 577 O TYR A 42 -7.126 1.156 9.473 1.00 0.00 O ATOM 578 CB TYR A 42 -6.180 1.544 12.051 1.00 0.00 C ATOM 579 CG TYR A 42 -6.003 1.374 13.543 1.00 0.00 C ATOM 580 CD1 TYR A 42 -4.907 1.921 14.198 1.00 0.00 C ATOM 581 CD2 TYR A 42 -6.932 0.666 14.295 1.00 0.00 C ATOM 582 CE1 TYR A 42 -4.742 1.767 15.562 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.774 0.508 15.659 1.00 0.00 C ATOM 584 CZ TYR A 42 -5.677 1.061 16.287 1.00 0.00 C ATOM 585 OH TYR A 42 -5.516 0.906 17.645 1.00 0.00 O ATOM 0 H TYR A 42 -4.160 0.774 9.904 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.817 -0.564 11.846 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.624 2.424 11.726 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.232 1.734 11.838 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.172 2.475 13.633 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -7.792 0.232 13.806 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.884 2.198 16.057 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -7.505 -0.045 16.230 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.263 0.384 18.006 1.00 0.00 H new