USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 274 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 3 THR OG1 : rot 113:sc= 0.978 USER MOD Set 1.2: A 9 GLN : amide:sc= -1.77! C(o=-7.3!,f=-9.9!) USER MOD Set 1.3: A 10 CYS SG : rot -131:sc= -6.49! USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 83:sc= -28.3! USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= -1.56! (180deg=-1.62!) USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= -9.88! (180deg=-11.5!) USER MOD Single : A 17 THR OG1 : rot -54:sc= -0.394! USER MOD Single : A 18 THR OG1 : rot -45:sc= 0.0939 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -144:sc= 0.451 USER MOD Single : A 23 SER OG : rot 28:sc= 0.0219 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.75! C(o=-2.7!,f=-3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.714 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 102:sc= 0.683 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.593 -6.486 3.593 1.00 0.00 N ATOM 12 CA THR A 2 -1.516 -7.501 4.631 1.00 0.00 C ATOM 13 C THR A 2 -0.168 -8.223 4.571 1.00 0.00 C ATOM 14 O THR A 2 0.331 -8.698 5.592 1.00 0.00 O ATOM 15 CB THR A 2 -2.715 -8.437 4.466 1.00 0.00 C ATOM 16 OG1 THR A 2 -2.338 -9.613 5.179 1.00 0.00 O ATOM 17 CG2 THR A 2 -2.888 -8.919 3.023 1.00 0.00 C ATOM 0 HA THR A 2 -1.567 -7.056 5.625 1.00 0.00 H new ATOM 0 HB THR A 2 -3.621 -7.926 4.790 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.060 -10.274 5.125 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.753 -9.580 2.961 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.040 -8.061 2.368 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.995 -9.460 2.711 1.00 0.00 H new ATOM 25 N THR A 3 0.383 -8.283 3.368 1.00 0.00 N ATOM 26 CA THR A 3 1.663 -8.939 3.163 1.00 0.00 C ATOM 27 C THR A 3 2.694 -8.420 4.168 1.00 0.00 C ATOM 28 O THR A 3 2.420 -8.352 5.365 1.00 0.00 O ATOM 29 CB THR A 3 2.075 -8.726 1.706 1.00 0.00 C ATOM 30 OG1 THR A 3 0.857 -8.850 0.979 1.00 0.00 O ATOM 31 CG2 THR A 3 2.946 -9.866 1.172 1.00 0.00 C ATOM 0 H THR A 3 -0.034 -7.888 2.525 1.00 0.00 H new ATOM 0 HA THR A 3 1.591 -10.012 3.342 1.00 0.00 H new ATOM 0 HB THR A 3 2.615 -7.783 1.615 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.619 -7.983 0.589 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.211 -9.666 0.134 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.854 -9.941 1.770 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.394 -10.804 1.231 1.00 0.00 H new ATOM 39 N GLY A 4 3.859 -8.068 3.644 1.00 0.00 N ATOM 40 CA GLY A 4 4.932 -7.558 4.479 1.00 0.00 C ATOM 41 C GLY A 4 5.025 -6.034 4.385 1.00 0.00 C ATOM 42 O GLY A 4 4.135 -5.325 4.851 1.00 0.00 O ATOM 0 H GLY A 4 4.083 -8.126 2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.762 -7.852 5.515 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.879 -8.003 4.172 1.00 0.00 H new ATOM 46 N PRO A 5 6.138 -5.563 3.760 1.00 0.00 N ATOM 47 CA PRO A 5 6.357 -4.136 3.597 1.00 0.00 C ATOM 48 C PRO A 5 5.457 -3.565 2.500 1.00 0.00 C ATOM 49 O PRO A 5 5.748 -2.507 1.940 1.00 0.00 O ATOM 50 CB PRO A 5 7.838 -3.999 3.282 1.00 0.00 C ATOM 51 CG PRO A 5 8.295 -5.375 2.822 1.00 0.00 C ATOM 52 CD PRO A 5 7.212 -6.374 3.194 1.00 0.00 C ATOM 0 HA PRO A 5 6.099 -3.566 4.489 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.005 -3.252 2.506 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.396 -3.676 4.161 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.466 -5.380 1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.240 -5.642 3.296 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.870 -6.931 2.321 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.578 -7.105 3.915 1.00 0.00 H new ATOM 60 N CYS A 6 4.382 -4.288 2.223 1.00 0.00 N ATOM 61 CA CYS A 6 3.439 -3.866 1.202 1.00 0.00 C ATOM 62 C CYS A 6 4.216 -3.578 -0.083 1.00 0.00 C ATOM 63 O CYS A 6 3.972 -4.200 -1.115 1.00 0.00 O ATOM 64 CB CYS A 6 2.618 -2.658 1.657 1.00 0.00 C ATOM 65 SG CYS A 6 3.607 -1.219 2.203 1.00 0.00 S ATOM 0 H CYS A 6 4.143 -5.164 2.688 1.00 0.00 H new ATOM 0 HA CYS A 6 2.719 -4.663 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.971 -2.346 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.968 -2.966 2.476 1.00 0.00 H new ATOM 0 HG CYS A 6 3.972 -0.525 1.166 1.00 0.00 H new ATOM 70 N CYS A 7 5.139 -2.632 0.022 1.00 0.00 N ATOM 71 CA CYS A 7 5.955 -2.253 -1.119 1.00 0.00 C ATOM 72 C CYS A 7 6.328 -3.524 -1.885 1.00 0.00 C ATOM 73 O CYS A 7 7.147 -4.315 -1.421 1.00 0.00 O ATOM 74 CB CYS A 7 7.191 -1.460 -0.691 1.00 0.00 C ATOM 75 SG CYS A 7 6.977 0.358 -0.699 1.00 0.00 S ATOM 0 H CYS A 7 5.339 -2.117 0.880 1.00 0.00 H new ATOM 0 HA CYS A 7 5.388 -1.590 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.477 -1.774 0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.018 -1.717 -1.353 1.00 0.00 H new ATOM 80 N ARG A 8 5.710 -3.679 -3.047 1.00 0.00 N ATOM 81 CA ARG A 8 5.968 -4.840 -3.882 1.00 0.00 C ATOM 82 C ARG A 8 5.011 -5.977 -3.521 1.00 0.00 C ATOM 83 O ARG A 8 4.881 -6.945 -4.268 1.00 0.00 O ATOM 84 CB ARG A 8 7.410 -5.325 -3.721 1.00 0.00 C ATOM 85 CG ARG A 8 8.397 -4.164 -3.848 1.00 0.00 C ATOM 86 CD ARG A 8 8.475 -3.665 -5.293 1.00 0.00 C ATOM 87 NE ARG A 8 9.454 -4.473 -6.054 1.00 0.00 N ATOM 88 CZ ARG A 8 9.140 -5.591 -6.743 1.00 0.00 C ATOM 89 NH1 ARG A 8 7.868 -6.043 -6.773 1.00 0.00 N ATOM 90 NH2 ARG A 8 10.095 -6.235 -7.389 1.00 0.00 N ATOM 0 H ARG A 8 5.032 -3.020 -3.430 1.00 0.00 H new ATOM 0 HA ARG A 8 5.810 -4.544 -4.919 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.530 -5.804 -2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.630 -6.079 -4.477 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.090 -3.348 -3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.385 -4.484 -3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.494 -3.730 -5.763 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.767 -2.615 -5.309 1.00 0.00 H new ATOM 0 HE ARG A 8 10.427 -4.166 -6.058 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.136 -5.539 -6.273 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.639 -6.888 -7.296 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.053 -5.886 -7.363 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.874 -7.081 -7.914 1.00 0.00 H new ATOM 104 N GLN A 9 4.364 -5.822 -2.374 1.00 0.00 N ATOM 105 CA GLN A 9 3.423 -6.824 -1.904 1.00 0.00 C ATOM 106 C GLN A 9 2.287 -6.159 -1.125 1.00 0.00 C ATOM 107 O GLN A 9 2.194 -6.309 0.093 1.00 0.00 O ATOM 108 CB GLN A 9 4.128 -7.882 -1.052 1.00 0.00 C ATOM 109 CG GLN A 9 4.311 -9.183 -1.834 1.00 0.00 C ATOM 110 CD GLN A 9 2.961 -9.736 -2.300 1.00 0.00 C ATOM 111 OE1 GLN A 9 1.903 -9.281 -1.899 1.00 0.00 O ATOM 112 NE2 GLN A 9 3.059 -10.742 -3.165 1.00 0.00 N ATOM 0 H GLN A 9 4.474 -5.017 -1.757 1.00 0.00 H new ATOM 0 HA GLN A 9 2.996 -7.329 -2.770 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.100 -7.507 -0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.547 -8.074 -0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.953 -9.006 -2.697 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.814 -9.920 -1.208 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.977 -11.074 -3.459 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.216 -11.181 -3.534 1.00 0.00 H new ATOM 121 N CYS A 10 1.450 -5.440 -1.858 1.00 0.00 N ATOM 122 CA CYS A 10 0.324 -4.753 -1.250 1.00 0.00 C ATOM 123 C CYS A 10 0.177 -3.386 -1.919 1.00 0.00 C ATOM 124 O CYS A 10 -0.871 -3.074 -2.481 1.00 0.00 O ATOM 125 CB CYS A 10 0.486 -4.632 0.267 1.00 0.00 C ATOM 126 SG CYS A 10 0.234 -6.190 1.193 1.00 0.00 S ATOM 0 H CYS A 10 1.529 -5.318 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.586 -5.333 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.486 -4.256 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.221 -3.889 0.635 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.572 -5.977 2.190 1.00 0.00 H new ATOM 131 N LYS A 11 1.246 -2.605 -1.838 1.00 0.00 N ATOM 132 CA LYS A 11 1.249 -1.277 -2.428 1.00 0.00 C ATOM 133 C LYS A 11 0.774 -1.369 -3.880 1.00 0.00 C ATOM 134 O LYS A 11 0.643 -0.351 -4.559 1.00 0.00 O ATOM 135 CB LYS A 11 2.624 -0.625 -2.271 1.00 0.00 C ATOM 136 CG LYS A 11 3.639 -1.246 -3.233 1.00 0.00 C ATOM 137 CD LYS A 11 3.419 -0.746 -4.662 1.00 0.00 C ATOM 138 CE LYS A 11 3.238 -1.916 -5.630 1.00 0.00 C ATOM 139 NZ LYS A 11 2.645 -1.449 -6.903 1.00 0.00 N ATOM 0 H LYS A 11 2.115 -2.867 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 11 0.551 -0.625 -1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.546 0.446 -2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.971 -0.743 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.650 -0.999 -2.909 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.552 -2.332 -3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.540 -0.103 -4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.269 -0.139 -4.974 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.201 -2.389 -5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.596 -2.673 -5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.482 -2.263 -7.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.740 -0.973 -6.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.296 -0.782 -7.365 1.00 0.00 H new ATOM 153 N LEU A 12 0.531 -2.598 -4.314 1.00 0.00 N ATOM 154 CA LEU A 12 0.075 -2.834 -5.672 1.00 0.00 C ATOM 155 C LEU A 12 -0.869 -1.705 -6.093 1.00 0.00 C ATOM 156 O LEU A 12 -1.015 -1.425 -7.282 1.00 0.00 O ATOM 157 CB LEU A 12 -0.543 -4.229 -5.794 1.00 0.00 C ATOM 158 CG LEU A 12 -2.005 -4.356 -5.362 1.00 0.00 C ATOM 159 CD1 LEU A 12 -2.949 -4.097 -6.539 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.268 -5.712 -4.705 1.00 0.00 C ATOM 0 H LEU A 12 0.642 -3.440 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 12 0.917 -2.821 -6.364 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.463 -4.551 -6.832 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.052 -4.922 -5.199 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.207 -3.591 -4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.982 -4.194 -6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.784 -3.090 -6.923 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.754 -4.823 -7.329 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.315 -5.775 -4.408 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.043 -6.509 -5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.634 -5.819 -3.825 1.00 0.00 H new ATOM 172 N LYS A 13 -1.486 -1.090 -5.095 1.00 0.00 N ATOM 173 CA LYS A 13 -2.411 0.001 -5.347 1.00 0.00 C ATOM 174 C LYS A 13 -1.727 1.052 -6.227 1.00 0.00 C ATOM 175 O LYS A 13 -0.528 0.961 -6.489 1.00 0.00 O ATOM 176 CB LYS A 13 -2.951 0.561 -4.029 1.00 0.00 C ATOM 177 CG LYS A 13 -1.861 0.585 -2.955 1.00 0.00 C ATOM 178 CD LYS A 13 -2.017 -0.590 -1.989 1.00 0.00 C ATOM 179 CE LYS A 13 -3.045 -1.596 -2.512 1.00 0.00 C ATOM 180 NZ LYS A 13 -4.413 -1.197 -2.112 1.00 0.00 N ATOM 0 H LYS A 13 -1.363 -1.327 -4.110 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.282 -0.358 -5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.332 1.570 -4.188 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.789 -0.047 -3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.879 0.544 -3.427 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.910 1.523 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.055 -1.084 -1.854 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.327 -0.223 -1.011 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.981 -1.658 -3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.821 -2.589 -2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.949 -2.039 -1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.361 -0.528 -1.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.891 -0.743 -2.916 1.00 0.00 H new ATOM 194 N PRO A 14 -2.540 2.048 -6.668 1.00 0.00 N ATOM 195 CA PRO A 14 -2.027 3.114 -7.512 1.00 0.00 C ATOM 196 C PRO A 14 -1.195 4.106 -6.697 1.00 0.00 C ATOM 197 O PRO A 14 -1.341 5.317 -6.850 1.00 0.00 O ATOM 198 CB PRO A 14 -3.258 3.746 -8.140 1.00 0.00 C ATOM 199 CG PRO A 14 -4.432 3.321 -7.273 1.00 0.00 C ATOM 200 CD PRO A 14 -3.964 2.187 -6.376 1.00 0.00 C ATOM 0 HA PRO A 14 -1.346 2.750 -8.282 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.167 4.832 -8.170 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.389 3.408 -9.168 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.787 4.160 -6.674 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.267 2.997 -7.894 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.132 2.419 -5.324 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.504 1.265 -6.589 1.00 0.00 H new ATOM 208 N ALA A 15 -0.339 3.555 -5.848 1.00 0.00 N ATOM 209 CA ALA A 15 0.517 4.377 -5.009 1.00 0.00 C ATOM 210 C ALA A 15 -0.350 5.308 -4.161 1.00 0.00 C ATOM 211 O ALA A 15 -1.422 5.728 -4.595 1.00 0.00 O ATOM 212 CB ALA A 15 1.511 5.140 -5.886 1.00 0.00 C ATOM 0 H ALA A 15 -0.220 2.550 -5.723 1.00 0.00 H new ATOM 0 HA ALA A 15 1.097 3.756 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.153 5.756 -5.257 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.123 4.431 -6.444 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.967 5.777 -6.583 1.00 0.00 H new ATOM 218 N GLY A 16 0.145 5.607 -2.970 1.00 0.00 N ATOM 219 CA GLY A 16 -0.571 6.483 -2.059 1.00 0.00 C ATOM 220 C GLY A 16 0.402 7.337 -1.242 1.00 0.00 C ATOM 221 O GLY A 16 0.676 8.481 -1.597 1.00 0.00 O ATOM 0 H GLY A 16 1.035 5.258 -2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.243 7.130 -2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.190 5.888 -1.388 1.00 0.00 H new ATOM 225 N THR A 17 0.895 6.747 -0.162 1.00 0.00 N ATOM 226 CA THR A 17 1.829 7.439 0.708 1.00 0.00 C ATOM 227 C THR A 17 2.664 6.432 1.501 1.00 0.00 C ATOM 228 O THR A 17 2.996 5.361 0.996 1.00 0.00 O ATOM 229 CB THR A 17 1.030 8.399 1.592 1.00 0.00 C ATOM 230 OG1 THR A 17 0.052 8.947 0.714 1.00 0.00 O ATOM 231 CG2 THR A 17 1.854 9.609 2.036 1.00 0.00 C ATOM 0 H THR A 17 0.664 5.797 0.129 1.00 0.00 H new ATOM 0 HA THR A 17 2.546 8.026 0.133 1.00 0.00 H new ATOM 0 HB THR A 17 0.667 7.866 2.471 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.495 9.329 -0.072 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.240 10.258 2.661 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.720 9.271 2.605 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.190 10.162 1.159 1.00 0.00 H new ATOM 239 N THR A 18 2.980 6.813 2.731 1.00 0.00 N ATOM 240 CA THR A 18 3.769 5.956 3.600 1.00 0.00 C ATOM 241 C THR A 18 3.024 5.696 4.910 1.00 0.00 C ATOM 242 O THR A 18 3.568 5.078 5.825 1.00 0.00 O ATOM 243 CB THR A 18 5.135 6.615 3.798 1.00 0.00 C ATOM 244 OG1 THR A 18 5.995 5.533 4.144 1.00 0.00 O ATOM 245 CG2 THR A 18 5.172 7.528 5.025 1.00 0.00 C ATOM 0 H THR A 18 2.704 7.703 3.146 1.00 0.00 H new ATOM 0 HA THR A 18 3.927 4.975 3.152 1.00 0.00 H new ATOM 0 HB THR A 18 5.393 7.191 2.909 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.557 4.969 4.815 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.164 7.970 5.120 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.431 8.319 4.912 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.948 6.946 5.919 1.00 0.00 H new ATOM 253 N CYS A 19 1.791 6.177 4.961 1.00 0.00 N ATOM 254 CA CYS A 19 0.966 6.002 6.144 1.00 0.00 C ATOM 255 C CYS A 19 -0.213 6.974 6.055 1.00 0.00 C ATOM 256 O CYS A 19 -0.375 7.840 6.914 1.00 0.00 O ATOM 257 CB CYS A 19 1.773 6.200 7.428 1.00 0.00 C ATOM 258 SG CYS A 19 2.018 4.683 8.421 1.00 0.00 S ATOM 0 H CYS A 19 1.343 6.689 4.201 1.00 0.00 H new ATOM 0 HA CYS A 19 0.590 4.980 6.182 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.749 6.609 7.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.270 6.944 8.045 1.00 0.00 H new ATOM 263 N TRP A 20 -1.006 6.796 5.009 1.00 0.00 N ATOM 264 CA TRP A 20 -2.165 7.646 4.796 1.00 0.00 C ATOM 265 C TRP A 20 -3.420 6.798 5.017 1.00 0.00 C ATOM 266 O TRP A 20 -4.124 6.974 6.010 1.00 0.00 O ATOM 267 CB TRP A 20 -2.121 8.299 3.413 1.00 0.00 C ATOM 268 CG TRP A 20 -3.025 9.526 3.274 1.00 0.00 C ATOM 269 CD1 TRP A 20 -4.179 9.628 2.598 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.804 10.828 3.856 1.00 0.00 C ATOM 271 NE1 TRP A 20 -4.713 10.897 2.703 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.851 11.648 3.491 1.00 0.00 C ATOM 273 CE3 TRP A 20 -1.753 11.297 4.664 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -3.950 12.987 3.887 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -1.867 12.636 5.051 1.00 0.00 C ATOM 276 CH2 TRP A 20 -2.915 13.477 4.693 1.00 0.00 C ATOM 0 H TRP A 20 -0.869 6.076 4.300 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.173 8.472 5.507 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.094 8.590 3.193 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.410 7.561 2.665 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.633 8.821 2.042 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -5.582 11.223 2.279 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.924 10.673 4.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.780 13.609 3.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.085 13.046 5.673 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -2.931 14.502 5.034 1.00 0.00 H new ATOM 287 N LYS A 21 -3.661 5.899 4.075 1.00 0.00 N ATOM 288 CA LYS A 21 -4.818 5.024 4.154 1.00 0.00 C ATOM 289 C LYS A 21 -6.077 5.818 3.804 1.00 0.00 C ATOM 290 O LYS A 21 -6.404 6.796 4.474 1.00 0.00 O ATOM 291 CB LYS A 21 -4.881 4.341 5.523 1.00 0.00 C ATOM 292 CG LYS A 21 -6.328 4.203 6.000 1.00 0.00 C ATOM 293 CD LYS A 21 -6.766 5.438 6.789 1.00 0.00 C ATOM 294 CE LYS A 21 -7.391 5.041 8.127 1.00 0.00 C ATOM 295 NZ LYS A 21 -6.825 5.854 9.226 1.00 0.00 N ATOM 0 H LYS A 21 -3.075 5.757 3.253 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.737 4.218 3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.418 3.356 5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.309 4.919 6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.986 4.063 5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.426 3.315 6.624 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.907 6.086 6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.485 6.012 6.204 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.472 5.178 8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.211 3.983 8.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.261 5.571 10.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.797 5.703 9.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.019 6.860 9.049 1.00 0.00 H new ATOM 309 N THR A 22 -6.750 5.367 2.754 1.00 0.00 N ATOM 310 CA THR A 22 -7.967 6.023 2.308 1.00 0.00 C ATOM 311 C THR A 22 -9.143 5.633 3.202 1.00 0.00 C ATOM 312 O THR A 22 -9.192 6.013 4.371 1.00 0.00 O ATOM 313 CB THR A 22 -8.180 5.669 0.834 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.401 4.262 0.843 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.908 5.842 0.001 1.00 0.00 C ATOM 0 H THR A 22 -6.475 4.556 2.200 1.00 0.00 H new ATOM 0 HA THR A 22 -7.885 7.107 2.390 1.00 0.00 H new ATOM 0 HB THR A 22 -8.972 6.294 0.421 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.998 3.862 0.044 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.114 5.578 -1.036 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.578 6.879 0.053 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.125 5.192 0.393 1.00 0.00 H new ATOM 323 N SER A 23 -10.063 4.877 2.621 1.00 0.00 N ATOM 324 CA SER A 23 -11.237 4.430 3.352 1.00 0.00 C ATOM 325 C SER A 23 -11.678 3.055 2.844 1.00 0.00 C ATOM 326 O SER A 23 -12.804 2.630 3.093 1.00 0.00 O ATOM 327 CB SER A 23 -12.382 5.436 3.221 1.00 0.00 C ATOM 328 OG SER A 23 -12.364 6.403 4.268 1.00 0.00 O ATOM 0 H SER A 23 -10.019 4.562 1.652 1.00 0.00 H new ATOM 0 HA SER A 23 -10.975 4.353 4.407 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.312 5.942 2.258 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.334 4.906 3.233 1.00 0.00 H new ATOM 0 HG SER A 23 -11.444 6.528 4.582 1.00 0.00 H new ATOM 334 N LEU A 24 -10.765 2.399 2.143 1.00 0.00 N ATOM 335 CA LEU A 24 -11.045 1.082 1.598 1.00 0.00 C ATOM 336 C LEU A 24 -9.727 0.381 1.265 1.00 0.00 C ATOM 337 O LEU A 24 -9.334 -0.567 1.944 1.00 0.00 O ATOM 338 CB LEU A 24 -12.004 1.185 0.409 1.00 0.00 C ATOM 339 CG LEU A 24 -11.949 2.493 -0.383 1.00 0.00 C ATOM 340 CD1 LEU A 24 -11.842 2.219 -1.884 1.00 0.00 C ATOM 341 CD2 LEU A 24 -13.146 3.387 -0.049 1.00 0.00 C ATOM 0 H LEU A 24 -9.831 2.755 1.940 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.556 0.466 2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.796 0.361 -0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -13.021 1.047 0.775 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.050 3.034 -0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.805 3.165 -2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.935 1.649 -2.086 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.710 1.648 -2.212 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -13.083 4.310 -0.625 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.070 2.866 -0.299 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.139 3.622 1.015 1.00 0.00 H new ATOM 353 N THR A 25 -9.080 0.873 0.218 1.00 0.00 N ATOM 354 CA THR A 25 -7.814 0.307 -0.213 1.00 0.00 C ATOM 355 C THR A 25 -6.768 0.432 0.897 1.00 0.00 C ATOM 356 O THR A 25 -6.068 -0.532 1.207 1.00 0.00 O ATOM 357 CB THR A 25 -7.404 1.000 -1.515 1.00 0.00 C ATOM 358 OG1 THR A 25 -7.813 0.093 -2.535 1.00 0.00 O ATOM 359 CG2 THR A 25 -5.886 1.086 -1.680 1.00 0.00 C ATOM 0 H THR A 25 -9.410 1.658 -0.344 1.00 0.00 H new ATOM 0 HA THR A 25 -7.906 -0.761 -0.411 1.00 0.00 H new ATOM 0 HB THR A 25 -7.829 2.003 -1.541 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.587 0.465 -3.413 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.650 1.586 -2.619 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.461 1.652 -0.851 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.463 0.081 -1.688 1.00 0.00 H new ATOM 367 N SER A 26 -6.694 1.626 1.465 1.00 0.00 N ATOM 368 CA SER A 26 -5.745 1.888 2.533 1.00 0.00 C ATOM 369 C SER A 26 -4.323 1.934 1.971 1.00 0.00 C ATOM 370 O SER A 26 -3.637 0.913 1.928 1.00 0.00 O ATOM 371 CB SER A 26 -5.848 0.831 3.634 1.00 0.00 C ATOM 372 OG SER A 26 -6.569 1.309 4.766 1.00 0.00 O ATOM 0 H SER A 26 -7.276 2.423 1.206 1.00 0.00 H new ATOM 0 HA SER A 26 -5.985 2.856 2.973 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.341 -0.057 3.239 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.847 0.530 3.942 1.00 0.00 H new ATOM 0 HG SER A 26 -6.615 0.605 5.446 1.00 0.00 H new ATOM 378 N HIS A 27 -3.922 3.125 1.554 1.00 0.00 N ATOM 379 CA HIS A 27 -2.594 3.315 0.997 1.00 0.00 C ATOM 380 C HIS A 27 -1.541 2.895 2.023 1.00 0.00 C ATOM 381 O HIS A 27 -1.318 1.703 2.238 1.00 0.00 O ATOM 382 CB HIS A 27 -2.409 4.755 0.513 1.00 0.00 C ATOM 383 CG HIS A 27 -3.294 5.131 -0.650 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.656 4.233 -1.639 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.890 6.316 -0.971 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.430 4.860 -2.511 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.573 6.151 -2.095 1.00 0.00 N ATOM 0 H HIS A 27 -4.494 3.969 1.591 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.470 2.679 0.120 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.608 5.434 1.342 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.368 4.900 0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.817 7.233 -0.405 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.871 4.426 -3.396 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.116 6.871 -2.571 1.00 0.00 H new ATOM 396 N TYR A 28 -0.920 3.895 2.631 1.00 0.00 N ATOM 397 CA TYR A 28 0.104 3.643 3.631 1.00 0.00 C ATOM 398 C TYR A 28 1.324 2.964 3.007 1.00 0.00 C ATOM 399 O TYR A 28 1.980 2.145 3.649 1.00 0.00 O ATOM 400 CB TYR A 28 -0.527 2.695 4.651 1.00 0.00 C ATOM 401 CG TYR A 28 -0.874 3.359 5.987 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.709 4.456 6.016 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.350 2.859 7.162 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.035 5.080 7.271 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.676 3.483 8.419 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.502 4.563 8.411 1.00 0.00 C ATOM 407 OH TYR A 28 -1.810 5.152 9.597 1.00 0.00 O ATOM 0 H TYR A 28 -1.106 4.881 2.450 1.00 0.00 H new ATOM 0 HA TYR A 28 0.439 4.577 4.081 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.434 2.268 4.223 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.158 1.868 4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.119 4.847 5.096 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.304 2.000 7.139 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.688 5.939 7.307 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.274 3.102 9.346 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.359 4.676 10.325 1.00 0.00 H new ATOM 417 N CYS A 29 1.592 3.328 1.761 1.00 0.00 N ATOM 418 CA CYS A 29 2.723 2.765 1.044 1.00 0.00 C ATOM 419 C CYS A 29 2.686 3.285 -0.395 1.00 0.00 C ATOM 420 O CYS A 29 1.702 3.893 -0.815 1.00 0.00 O ATOM 421 CB CYS A 29 2.720 1.235 1.096 1.00 0.00 C ATOM 422 SG CYS A 29 4.297 0.447 0.610 1.00 0.00 S ATOM 0 H CYS A 29 1.045 4.006 1.230 1.00 0.00 H new ATOM 0 HA CYS A 29 3.652 3.079 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.470 0.921 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.929 0.865 0.443 1.00 0.00 H new ATOM 427 N THR A 30 3.772 3.029 -1.111 1.00 0.00 N ATOM 428 CA THR A 30 3.876 3.465 -2.493 1.00 0.00 C ATOM 429 C THR A 30 4.295 2.298 -3.390 1.00 0.00 C ATOM 430 O THR A 30 3.470 1.734 -4.107 1.00 0.00 O ATOM 431 CB THR A 30 4.845 4.648 -2.543 1.00 0.00 C ATOM 432 OG1 THR A 30 5.592 4.435 -3.738 1.00 0.00 O ATOM 433 CG2 THR A 30 5.897 4.593 -1.431 1.00 0.00 C ATOM 0 H THR A 30 4.587 2.526 -0.760 1.00 0.00 H new ATOM 0 HA THR A 30 2.912 3.799 -2.877 1.00 0.00 H new ATOM 0 HB THR A 30 4.284 5.579 -2.465 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.244 5.158 -3.850 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.558 5.455 -1.513 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.401 4.607 -0.460 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.481 3.678 -1.527 1.00 0.00 H new ATOM 441 N GLY A 31 5.577 1.972 -3.320 1.00 0.00 N ATOM 442 CA GLY A 31 6.116 0.883 -4.117 1.00 0.00 C ATOM 443 C GLY A 31 7.620 0.728 -3.888 1.00 0.00 C ATOM 444 O GLY A 31 8.405 1.582 -4.297 1.00 0.00 O ATOM 0 H GLY A 31 6.258 2.442 -2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.608 -0.046 -3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.923 1.070 -5.173 1.00 0.00 H new ATOM 448 N LYS A 32 7.978 -0.370 -3.236 1.00 0.00 N ATOM 449 CA LYS A 32 9.375 -0.647 -2.946 1.00 0.00 C ATOM 450 C LYS A 32 9.900 0.388 -1.951 1.00 0.00 C ATOM 451 O LYS A 32 10.322 1.474 -2.345 1.00 0.00 O ATOM 452 CB LYS A 32 10.185 -0.722 -4.243 1.00 0.00 C ATOM 453 CG LYS A 32 11.136 -1.920 -4.227 1.00 0.00 C ATOM 454 CD LYS A 32 11.488 -2.321 -2.793 1.00 0.00 C ATOM 455 CE LYS A 32 12.887 -2.933 -2.723 1.00 0.00 C ATOM 456 NZ LYS A 32 13.295 -3.135 -1.315 1.00 0.00 N ATOM 0 H LYS A 32 7.324 -1.078 -2.901 1.00 0.00 H new ATOM 0 HA LYS A 32 9.481 -1.624 -2.474 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.509 -0.801 -5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.755 0.198 -4.374 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.674 -2.763 -4.741 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.046 -1.674 -4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.437 -1.447 -2.144 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.755 -3.037 -2.421 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.900 -3.886 -3.252 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.601 -2.280 -3.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.248 -3.551 -1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.302 -2.220 -0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.623 -3.776 -0.847 1.00 0.00 H new ATOM 470 N SER A 33 9.860 0.014 -0.681 1.00 0.00 N ATOM 471 CA SER A 33 10.327 0.897 0.374 1.00 0.00 C ATOM 472 C SER A 33 9.211 1.132 1.394 1.00 0.00 C ATOM 473 O SER A 33 9.044 0.351 2.328 1.00 0.00 O ATOM 474 CB SER A 33 10.814 2.229 -0.198 1.00 0.00 C ATOM 475 OG SER A 33 12.012 2.081 -0.954 1.00 0.00 O ATOM 0 H SER A 33 9.511 -0.889 -0.359 1.00 0.00 H new ATOM 0 HA SER A 33 11.169 0.418 0.873 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.037 2.657 -0.831 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.985 2.932 0.617 1.00 0.00 H new ATOM 0 HG SER A 33 11.799 2.093 -1.910 1.00 0.00 H new ATOM 481 N CYS A 34 8.474 2.213 1.178 1.00 0.00 N ATOM 482 CA CYS A 34 7.379 2.561 2.065 1.00 0.00 C ATOM 483 C CYS A 34 7.700 2.022 3.460 1.00 0.00 C ATOM 484 O CYS A 34 8.851 2.057 3.892 1.00 0.00 O ATOM 485 CB CYS A 34 6.039 2.034 1.544 1.00 0.00 C ATOM 486 SG CYS A 34 5.951 0.216 1.357 1.00 0.00 S ATOM 0 H CYS A 34 8.615 2.859 0.401 1.00 0.00 H new ATOM 0 HA CYS A 34 7.276 3.645 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.249 2.354 2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.834 2.495 0.578 1.00 0.00 H new ATOM 491 N ASP A 35 6.663 1.536 4.126 1.00 0.00 N ATOM 492 CA ASP A 35 6.821 0.990 5.464 1.00 0.00 C ATOM 493 C ASP A 35 5.535 1.223 6.259 1.00 0.00 C ATOM 494 O ASP A 35 5.559 1.857 7.314 1.00 0.00 O ATOM 495 CB ASP A 35 7.968 1.678 6.207 1.00 0.00 C ATOM 496 CG ASP A 35 9.315 0.957 6.127 1.00 0.00 C ATOM 497 OD1 ASP A 35 10.343 1.560 5.787 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.281 -0.297 6.434 1.00 0.00 O ATOM 0 H ASP A 35 5.710 1.509 3.764 1.00 0.00 H new ATOM 0 HA ASP A 35 7.038 -0.074 5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.088 2.685 5.807 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.691 1.782 7.256 1.00 0.00 H new ATOM 504 N CYS A 36 4.442 0.698 5.724 1.00 0.00 N ATOM 505 CA CYS A 36 3.149 0.841 6.372 1.00 0.00 C ATOM 506 C CYS A 36 2.167 -0.122 5.701 1.00 0.00 C ATOM 507 O CYS A 36 2.284 -0.401 4.508 1.00 0.00 O ATOM 508 CB CYS A 36 2.651 2.287 6.328 1.00 0.00 C ATOM 509 SG CYS A 36 2.458 3.082 7.965 1.00 0.00 S ATOM 0 H CYS A 36 4.425 0.173 4.850 1.00 0.00 H new ATOM 0 HA CYS A 36 3.239 0.589 7.429 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.347 2.878 5.732 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.691 2.310 5.813 1.00 0.00 H new ATOM 514 N PRO A 37 1.198 -0.615 6.517 1.00 0.00 N ATOM 515 CA PRO A 37 0.196 -1.541 6.014 1.00 0.00 C ATOM 516 C PRO A 37 -0.845 -0.811 5.161 1.00 0.00 C ATOM 517 O PRO A 37 -1.255 0.301 5.491 1.00 0.00 O ATOM 518 CB PRO A 37 -0.400 -2.186 7.254 1.00 0.00 C ATOM 519 CG PRO A 37 -0.044 -1.270 8.413 1.00 0.00 C ATOM 520 CD PRO A 37 1.030 -0.307 7.934 1.00 0.00 C ATOM 0 HA PRO A 37 0.616 -2.297 5.351 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.481 -2.292 7.158 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.006 -3.186 7.408 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.924 -0.723 8.751 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.316 -1.851 9.262 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.727 0.730 8.081 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.961 -0.447 8.483 1.00 0.00 H new ATOM 528 N LEU A 38 -1.241 -1.467 4.081 1.00 0.00 N ATOM 529 CA LEU A 38 -2.226 -0.896 3.178 1.00 0.00 C ATOM 530 C LEU A 38 -3.574 -1.584 3.398 1.00 0.00 C ATOM 531 O LEU A 38 -4.245 -1.962 2.440 1.00 0.00 O ATOM 532 CB LEU A 38 -1.730 -0.963 1.732 1.00 0.00 C ATOM 533 CG LEU A 38 -0.213 -1.048 1.546 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.164 -0.966 0.065 1.00 0.00 C ATOM 535 CD2 LEU A 38 0.501 0.017 2.380 1.00 0.00 C ATOM 0 H LEU A 38 -0.898 -2.389 3.810 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.370 0.163 3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.184 -1.831 1.253 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.092 -0.081 1.203 1.00 0.00 H new ATOM 0 HG LEU A 38 0.122 -2.020 1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.247 -1.029 -0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.301 -1.791 -0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.186 -0.020 -0.348 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.578 -0.065 2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.166 1.007 2.070 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.269 -0.131 3.435 1.00 0.00 H new ATOM 547 N TYR A 39 -3.929 -1.728 4.666 1.00 0.00 N ATOM 548 CA TYR A 39 -5.185 -2.364 5.025 1.00 0.00 C ATOM 549 C TYR A 39 -5.561 -2.059 6.475 1.00 0.00 C ATOM 550 O TYR A 39 -4.687 -1.860 7.318 1.00 0.00 O ATOM 551 CB TYR A 39 -4.952 -3.869 4.877 1.00 0.00 C ATOM 552 CG TYR A 39 -6.145 -4.630 4.297 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.707 -4.226 3.101 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.663 -5.719 4.969 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.830 -4.942 2.556 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.786 -6.435 4.422 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.315 -6.011 3.242 1.00 0.00 C ATOM 558 OH TYR A 39 -9.376 -6.687 2.727 1.00 0.00 O ATOM 0 H TYR A 39 -3.368 -1.415 5.458 1.00 0.00 H new ATOM 0 HA TYR A 39 -5.994 -2.001 4.391 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.085 -4.031 4.236 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.708 -4.286 5.854 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.304 -3.373 2.575 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.226 -6.034 5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -8.278 -4.637 1.622 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.199 -7.290 4.937 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.613 -7.427 3.324 1.00 0.00 H new