USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=16 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 132:sc= 0.136 USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -1.23 F(o=-2.2,f=-1.1) USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= -0.186 USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= 0.0792 USER MOD Single : A 5 THR OG1 : rot -64:sc= -0.0506 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 14 LYS NZ :NH3+ -118:sc= -0.046 (180deg=-0.798) USER MOD Single : A 16 LYS NZ :NH3+ 129:sc= -0.222 (180deg=-1.25) 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 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 USER MOD Single : A 36 SER OG : rot 180:sc=-0.00675 USER MOD Single : A 41 SER OG : rot 65:sc= 0.811 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.771 8.973 -2.984 1.00 0.00 N ATOM 43 CA CYS A 4 11.401 7.777 -3.730 1.00 0.00 C ATOM 44 C CYS A 4 10.667 6.783 -2.836 1.00 0.00 C ATOM 45 O CYS A 4 11.269 6.153 -1.966 1.00 0.00 O ATOM 46 CB CYS A 4 12.645 7.119 -4.330 1.00 0.00 C ATOM 47 SG CYS A 4 12.291 5.954 -5.685 1.00 0.00 S ATOM 0 HA CYS A 4 10.732 8.075 -4.537 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.312 7.898 -4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 4 13.179 6.590 -3.541 1.00 0.00 H new ATOM 52 N THR A 5 9.364 6.648 -3.055 1.00 0.00 N ATOM 53 CA THR A 5 8.547 5.730 -2.269 1.00 0.00 C ATOM 54 C THR A 5 9.047 4.296 -2.413 1.00 0.00 C ATOM 55 O THR A 5 9.606 3.924 -3.444 1.00 0.00 O ATOM 56 CB THR A 5 7.083 5.817 -2.705 1.00 0.00 C ATOM 57 OG1 THR A 5 6.295 4.870 -2.007 1.00 0.00 O ATOM 58 CG2 THR A 5 6.884 5.579 -4.186 1.00 0.00 C ATOM 0 H THR A 5 8.850 7.163 -3.770 1.00 0.00 H new ATOM 0 HA THR A 5 8.626 6.020 -1.221 1.00 0.00 H new ATOM 0 HB THR A 5 6.773 6.836 -2.473 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.590 3.965 -2.238 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.824 5.655 -4.428 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.440 6.326 -4.752 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.245 4.584 -4.446 1.00 0.00 H new ATOM 66 N THR A 6 8.843 3.497 -1.371 1.00 0.00 N ATOM 67 CA THR A 6 9.274 2.103 -1.381 1.00 0.00 C ATOM 68 C THR A 6 8.410 1.259 -0.449 1.00 0.00 C ATOM 69 O THR A 6 8.000 1.716 0.618 1.00 0.00 O ATOM 70 CB THR A 6 10.743 1.999 -0.967 1.00 0.00 C ATOM 71 OG1 THR A 6 11.005 2.814 0.162 1.00 0.00 O ATOM 72 CG2 THR A 6 11.703 2.410 -2.062 1.00 0.00 C ATOM 0 H THR A 6 8.382 3.790 -0.509 1.00 0.00 H new ATOM 0 HA THR A 6 9.161 1.721 -2.396 1.00 0.00 H new ATOM 0 HB THR A 6 10.905 0.945 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.949 2.732 0.412 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.728 2.313 -1.703 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.560 1.767 -2.931 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.513 3.446 -2.342 1.00 0.00 H new ATOM 80 N GLY A 7 8.138 0.025 -0.860 1.00 0.00 N ATOM 81 CA GLY A 7 7.324 -0.864 -0.051 1.00 0.00 C ATOM 82 C GLY A 7 6.311 -1.635 -0.876 1.00 0.00 C ATOM 83 O GLY A 7 6.232 -1.453 -2.091 1.00 0.00 O ATOM 0 H GLY A 7 8.466 -0.376 -1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.971 -1.567 0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.802 -0.283 0.709 1.00 0.00 H new ATOM 87 N PRO A 8 5.515 -2.511 -0.240 1.00 0.00 N ATOM 88 CA PRO A 8 4.504 -3.310 -0.935 1.00 0.00 C ATOM 89 C PRO A 8 3.228 -2.521 -1.219 1.00 0.00 C ATOM 90 O PRO A 8 2.131 -2.947 -0.859 1.00 0.00 O ATOM 91 CB PRO A 8 4.226 -4.438 0.055 1.00 0.00 C ATOM 92 CG PRO A 8 4.455 -3.825 1.393 1.00 0.00 C ATOM 93 CD PRO A 8 5.542 -2.796 1.208 1.00 0.00 C ATOM 0 HA PRO A 8 4.846 -3.648 -1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.206 -4.809 -0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.891 -5.286 -0.112 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.543 -3.363 1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.754 -4.580 2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.348 -1.899 1.796 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.513 -3.179 1.522 1.00 0.00 H new ATOM 101 N CYS A 9 3.378 -1.370 -1.869 1.00 0.00 N ATOM 102 CA CYS A 9 2.235 -0.526 -2.202 1.00 0.00 C ATOM 103 C CYS A 9 2.682 0.732 -2.943 1.00 0.00 C ATOM 104 O CYS A 9 2.132 1.813 -2.738 1.00 0.00 O ATOM 105 CB CYS A 9 1.469 -0.141 -0.932 1.00 0.00 C ATOM 106 SG CYS A 9 -0.324 -0.448 -1.026 1.00 0.00 S ATOM 0 H CYS A 9 4.278 -1.001 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 9 1.575 -1.095 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.879 -0.698 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.636 0.916 -0.726 1.00 0.00 H new ATOM 111 N CYS A 10 3.683 0.581 -3.805 1.00 0.00 N ATOM 112 CA CYS A 10 4.202 1.705 -4.576 1.00 0.00 C ATOM 113 C CYS A 10 5.194 1.228 -5.632 1.00 0.00 C ATOM 114 O CYS A 10 5.975 0.307 -5.393 1.00 0.00 O ATOM 115 CB CYS A 10 4.876 2.718 -3.649 1.00 0.00 C ATOM 116 SG CYS A 10 6.158 2.001 -2.572 1.00 0.00 S ATOM 0 H CYS A 10 4.150 -0.307 -3.987 1.00 0.00 H new ATOM 0 HA CYS A 10 3.364 2.185 -5.081 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.324 3.506 -4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.114 3.188 -3.026 1.00 0.00 H new ATOM 121 N ARG A 11 5.158 1.863 -6.799 1.00 0.00 N ATOM 122 CA ARG A 11 6.055 1.504 -7.891 1.00 0.00 C ATOM 123 C ARG A 11 7.512 1.689 -7.479 1.00 0.00 C ATOM 124 O ARG A 11 7.807 1.982 -6.321 1.00 0.00 O ATOM 125 CB ARG A 11 5.747 2.352 -9.128 1.00 0.00 C ATOM 126 CG ARG A 11 4.861 1.648 -10.143 1.00 0.00 C ATOM 127 CD ARG A 11 4.670 2.489 -11.394 1.00 0.00 C ATOM 128 NE ARG A 11 5.670 2.186 -12.416 1.00 0.00 N ATOM 129 CZ ARG A 11 5.644 1.095 -13.178 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.672 0.202 -13.038 1.00 0.00 N ATOM 131 NH2 ARG A 11 6.593 0.896 -14.083 1.00 0.00 N ATOM 0 H ARG A 11 4.518 2.628 -7.012 1.00 0.00 H new ATOM 0 HA ARG A 11 5.897 0.453 -8.132 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.262 3.276 -8.813 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.684 2.632 -9.609 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.305 0.690 -10.412 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.890 1.435 -9.695 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.673 2.315 -11.799 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.727 3.546 -11.133 1.00 0.00 H new ATOM 0 HE ARG A 11 6.432 2.849 -12.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.940 0.350 -12.344 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.657 -0.632 -13.625 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.342 1.579 -14.195 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.573 0.060 -14.667 1.00 0.00 H new ATOM 145 N GLN A 12 8.420 1.517 -8.435 1.00 0.00 N ATOM 146 CA GLN A 12 9.847 1.666 -8.171 1.00 0.00 C ATOM 147 C GLN A 12 10.155 3.045 -7.596 1.00 0.00 C ATOM 148 O GLN A 12 11.099 3.209 -6.823 1.00 0.00 O ATOM 149 CB GLN A 12 10.650 1.445 -9.455 1.00 0.00 C ATOM 150 CG GLN A 12 11.030 -0.007 -9.692 1.00 0.00 C ATOM 151 CD GLN A 12 12.320 -0.393 -8.995 1.00 0.00 C ATOM 152 OE1 GLN A 12 13.374 0.191 -9.246 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.242 -1.383 -8.113 1.00 0.00 N ATOM 0 H GLN A 12 8.193 1.274 -9.399 1.00 0.00 H new ATOM 0 HA GLN A 12 10.135 0.914 -7.436 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.068 1.803 -10.304 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.557 2.047 -9.414 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.224 -0.652 -9.340 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.134 -0.182 -10.763 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.347 -1.839 -7.936 1.00 0.00 H new ATOM 0 HE22 GLN A 12 13.077 -1.687 -7.613 1.00 0.00 H new ATOM 162 N CYS A 13 9.353 4.034 -7.977 1.00 0.00 N ATOM 163 CA CYS A 13 9.539 5.398 -7.498 1.00 0.00 C ATOM 164 C CYS A 13 8.258 6.210 -7.656 1.00 0.00 C ATOM 165 O CYS A 13 8.301 7.420 -7.876 1.00 0.00 O ATOM 166 CB CYS A 13 10.683 6.075 -8.256 1.00 0.00 C ATOM 167 SG CYS A 13 11.724 7.155 -7.221 1.00 0.00 S ATOM 0 H CYS A 13 8.567 3.916 -8.617 1.00 0.00 H new ATOM 0 HA CYS A 13 9.790 5.353 -6.438 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.311 5.307 -8.707 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.265 6.665 -9.072 1.00 0.00 H new ATOM 172 N LYS A 14 7.118 5.535 -7.542 1.00 0.00 N ATOM 173 CA LYS A 14 5.823 6.193 -7.672 1.00 0.00 C ATOM 174 C LYS A 14 4.826 5.634 -6.663 1.00 0.00 C ATOM 175 O LYS A 14 4.945 4.489 -6.226 1.00 0.00 O ATOM 176 CB LYS A 14 5.281 6.022 -9.092 1.00 0.00 C ATOM 177 CG LYS A 14 4.467 7.209 -9.579 1.00 0.00 C ATOM 178 CD LYS A 14 3.418 6.786 -10.595 1.00 0.00 C ATOM 179 CE LYS A 14 2.062 6.578 -9.940 1.00 0.00 C ATOM 180 NZ LYS A 14 1.547 7.829 -9.317 1.00 0.00 N ATOM 0 H LYS A 14 7.065 4.533 -7.360 1.00 0.00 H new ATOM 0 HA LYS A 14 5.960 7.255 -7.469 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.116 5.860 -9.774 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.661 5.127 -9.130 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.980 7.690 -8.731 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.131 7.948 -10.027 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.335 7.546 -11.372 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.733 5.864 -11.083 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.350 6.224 -10.685 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.142 5.800 -9.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.440 7.688 -8.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.217 8.605 -9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.624 8.069 -9.732 1.00 0.00 H new ATOM 194 N LEU A 15 3.843 6.449 -6.296 1.00 0.00 N ATOM 195 CA LEU A 15 2.824 6.035 -5.337 1.00 0.00 C ATOM 196 C LEU A 15 1.645 5.376 -6.046 1.00 0.00 C ATOM 197 O LEU A 15 1.201 5.839 -7.097 1.00 0.00 O ATOM 198 CB LEU A 15 2.339 7.239 -4.526 1.00 0.00 C ATOM 199 CG LEU A 15 2.077 6.958 -3.045 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.112 5.793 -2.886 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.382 6.674 -2.318 1.00 0.00 C ATOM 0 H LEU A 15 3.730 7.400 -6.648 1.00 0.00 H new ATOM 0 HA LEU A 15 3.271 5.306 -4.661 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.081 8.033 -4.604 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.421 7.616 -4.977 1.00 0.00 H new ATOM 0 HG LEU A 15 1.622 7.844 -2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.937 5.607 -1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.167 6.034 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.539 4.901 -3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.177 6.476 -1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.865 5.804 -2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.041 7.538 -2.403 1.00 0.00 H new ATOM 213 N LYS A 16 1.143 4.291 -5.465 1.00 0.00 N ATOM 214 CA LYS A 16 0.016 3.568 -6.040 1.00 0.00 C ATOM 215 C LYS A 16 -1.294 4.311 -5.787 1.00 0.00 C ATOM 216 O LYS A 16 -1.346 5.235 -4.974 1.00 0.00 O ATOM 217 CB LYS A 16 -0.060 2.154 -5.457 1.00 0.00 C ATOM 218 CG LYS A 16 0.309 1.066 -6.451 1.00 0.00 C ATOM 219 CD LYS A 16 1.815 0.881 -6.542 1.00 0.00 C ATOM 220 CE LYS A 16 2.192 -0.080 -7.658 1.00 0.00 C ATOM 221 NZ LYS A 16 3.372 -0.913 -7.298 1.00 0.00 N ATOM 0 H LYS A 16 1.500 3.894 -4.596 1.00 0.00 H new ATOM 0 HA LYS A 16 0.169 3.500 -7.117 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.605 2.089 -4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.071 1.974 -5.093 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.157 0.127 -6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.087 1.320 -7.434 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.291 1.846 -6.715 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.194 0.504 -5.592 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.344 -0.728 -7.881 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.409 0.484 -8.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.153 -1.916 -7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.185 -0.634 -7.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.604 -0.771 -6.294 1.00 0.00 H new ATOM 235 N PRO A 17 -2.375 3.915 -6.482 1.00 0.00 N ATOM 236 CA PRO A 17 -3.688 4.549 -6.327 1.00 0.00 C ATOM 237 C PRO A 17 -4.316 4.257 -4.968 1.00 0.00 C ATOM 238 O PRO A 17 -4.179 3.156 -4.434 1.00 0.00 O ATOM 239 CB PRO A 17 -4.522 3.922 -7.447 1.00 0.00 C ATOM 240 CG PRO A 17 -3.869 2.611 -7.718 1.00 0.00 C ATOM 241 CD PRO A 17 -2.401 2.821 -7.470 1.00 0.00 C ATOM 0 HA PRO A 17 -3.624 5.636 -6.383 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.560 3.791 -7.142 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.528 4.552 -8.336 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.268 1.834 -7.066 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.050 2.290 -8.744 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.926 1.919 -7.084 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.874 3.093 -8.384 1.00 0.00 H new ATOM 249 N ALA A 18 -5.004 5.249 -4.414 1.00 0.00 N ATOM 250 CA ALA A 18 -5.653 5.098 -3.118 1.00 0.00 C ATOM 251 C ALA A 18 -6.887 4.208 -3.222 1.00 0.00 C ATOM 252 O ALA A 18 -7.909 4.609 -3.780 1.00 0.00 O ATOM 253 CB ALA A 18 -6.029 6.460 -2.555 1.00 0.00 C ATOM 0 H ALA A 18 -5.126 6.166 -4.843 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.947 4.618 -2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.513 6.332 -1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.130 7.065 -2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.714 6.960 -3.240 1.00 0.00 H new ATOM 259 N GLY A 19 -6.785 2.998 -2.683 1.00 0.00 N ATOM 260 CA GLY A 19 -7.899 2.069 -2.726 1.00 0.00 C ATOM 261 C GLY A 19 -7.578 0.814 -3.513 1.00 0.00 C ATOM 262 O GLY A 19 -8.445 0.259 -4.189 1.00 0.00 O ATOM 0 H GLY A 19 -5.950 2.644 -2.217 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.179 1.795 -1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.763 2.563 -3.172 1.00 0.00 H new ATOM 266 N THR A 20 -6.330 0.366 -3.426 1.00 0.00 N ATOM 267 CA THR A 20 -5.896 -0.832 -4.136 1.00 0.00 C ATOM 268 C THR A 20 -5.376 -1.883 -3.161 1.00 0.00 C ATOM 269 O THR A 20 -5.245 -1.624 -1.965 1.00 0.00 O ATOM 270 CB THR A 20 -4.810 -0.481 -5.156 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.501 -1.602 -5.965 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.520 -0.005 -4.520 1.00 0.00 C ATOM 0 H THR A 20 -5.601 0.814 -2.871 1.00 0.00 H new ATOM 0 HA THR A 20 -6.757 -1.245 -4.662 1.00 0.00 H new ATOM 0 HB THR A 20 -5.225 0.333 -5.750 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.806 -1.357 -6.612 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.794 0.227 -5.299 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.715 0.889 -3.928 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.122 -0.788 -3.874 1.00 0.00 H new ATOM 280 N THR A 21 -5.082 -3.068 -3.682 1.00 0.00 N ATOM 281 CA THR A 21 -4.575 -4.160 -2.859 1.00 0.00 C ATOM 282 C THR A 21 -3.192 -3.830 -2.307 1.00 0.00 C ATOM 283 O THR A 21 -2.482 -2.985 -2.850 1.00 0.00 O ATOM 284 CB THR A 21 -4.517 -5.454 -3.672 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.269 -5.176 -5.039 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.791 -6.267 -3.593 1.00 0.00 C ATOM 0 H THR A 21 -5.186 -3.298 -4.670 1.00 0.00 H new ATOM 0 HA THR A 21 -5.257 -4.296 -2.020 1.00 0.00 H new ATOM 0 HB THR A 21 -3.706 -6.035 -3.234 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.234 -6.016 -5.542 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.683 -7.171 -4.192 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.985 -6.539 -2.556 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.624 -5.676 -3.975 1.00 0.00 H new ATOM 294 N CYS A 22 -2.817 -4.503 -1.224 1.00 0.00 N ATOM 295 CA CYS A 22 -1.519 -4.282 -0.598 1.00 0.00 C ATOM 296 C CYS A 22 -0.919 -5.597 -0.111 1.00 0.00 C ATOM 297 O CYS A 22 0.251 -5.887 -0.359 1.00 0.00 O ATOM 298 CB CYS A 22 -1.653 -3.305 0.571 1.00 0.00 C ATOM 299 SG CYS A 22 -0.068 -2.840 1.339 1.00 0.00 S ATOM 0 H CYS A 22 -3.394 -5.206 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.851 -3.854 -1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.153 -2.402 0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.295 -3.750 1.331 1.00 0.00 H new ATOM 304 N TRP A 23 -1.729 -6.389 0.584 1.00 0.00 N ATOM 305 CA TRP A 23 -1.279 -7.674 1.107 1.00 0.00 C ATOM 306 C TRP A 23 -2.465 -8.583 1.411 1.00 0.00 C ATOM 307 O TRP A 23 -2.887 -8.705 2.561 1.00 0.00 O ATOM 308 CB TRP A 23 -0.441 -7.469 2.370 1.00 0.00 C ATOM 309 CG TRP A 23 0.236 -8.719 2.843 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.249 -9.389 2.219 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.051 -9.449 4.041 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.609 -10.491 2.955 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.826 -10.550 4.079 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.963 -9.279 5.086 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.816 -11.475 5.120 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.972 -10.198 6.119 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.087 -11.284 6.129 1.00 0.00 C ATOM 0 H TRP A 23 -2.700 -6.164 0.798 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.664 -8.153 0.345 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.314 -6.707 2.177 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.082 -7.089 3.165 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.701 -9.095 1.283 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.340 -11.157 2.706 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.649 -8.445 5.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.497 -12.313 5.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.673 -10.077 6.932 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.119 -11.985 6.950 1.00 0.00 H new ATOM 328 N ARG A 24 -2.997 -9.220 0.373 1.00 0.00 N ATOM 329 CA ARG A 24 -4.135 -10.119 0.530 1.00 0.00 C ATOM 330 C ARG A 24 -3.675 -11.512 0.946 1.00 0.00 C ATOM 331 O ARG A 24 -2.703 -12.043 0.408 1.00 0.00 O ATOM 332 CB ARG A 24 -4.931 -10.200 -0.774 1.00 0.00 C ATOM 333 CG ARG A 24 -4.083 -10.556 -1.983 1.00 0.00 C ATOM 334 CD ARG A 24 -4.918 -11.198 -3.080 1.00 0.00 C ATOM 335 NE ARG A 24 -6.150 -10.456 -3.335 1.00 0.00 N ATOM 336 CZ ARG A 24 -7.202 -10.964 -3.973 1.00 0.00 C ATOM 337 NH1 ARG A 24 -7.176 -12.213 -4.422 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.284 -10.221 -4.163 1.00 0.00 N ATOM 0 H ARG A 24 -2.659 -9.131 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.777 -9.719 1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.720 -10.944 -0.663 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.419 -9.242 -0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.602 -9.657 -2.369 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.288 -11.239 -1.683 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.331 -11.253 -3.997 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.163 -12.222 -2.797 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.208 -9.493 -3.005 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.347 -12.789 -4.279 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.985 -12.596 -4.910 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.310 -9.261 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.090 -10.610 -4.652 1.00 0.00 H new ATOM 352 N THR A 25 -4.380 -12.099 1.908 1.00 0.00 N ATOM 353 CA THR A 25 -4.045 -13.432 2.397 1.00 0.00 C ATOM 354 C THR A 25 -5.276 -14.125 2.971 1.00 0.00 C ATOM 355 O THR A 25 -6.399 -13.643 2.820 1.00 0.00 O ATOM 356 CB THR A 25 -2.950 -13.346 3.461 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.459 -12.792 4.661 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.765 -12.507 3.035 1.00 0.00 C ATOM 0 H THR A 25 -5.187 -11.673 2.364 1.00 0.00 H new ATOM 0 HA THR A 25 -3.679 -14.020 1.556 1.00 0.00 H new ATOM 0 HB THR A 25 -2.613 -14.372 3.611 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.744 -12.747 5.330 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.026 -12.488 3.836 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.318 -12.937 2.139 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.096 -11.490 2.823 1.00 0.00 H new ATOM 366 N SER A 26 -5.058 -15.258 3.631 1.00 0.00 N ATOM 367 CA SER A 26 -6.151 -16.017 4.228 1.00 0.00 C ATOM 368 C SER A 26 -6.272 -15.717 5.719 1.00 0.00 C ATOM 369 O SER A 26 -6.701 -16.566 6.500 1.00 0.00 O ATOM 370 CB SER A 26 -5.935 -17.516 4.014 1.00 0.00 C ATOM 371 OG SER A 26 -4.679 -17.929 4.523 1.00 0.00 O ATOM 0 H SER A 26 -4.135 -15.671 3.766 1.00 0.00 H new ATOM 0 HA SER A 26 -7.078 -15.717 3.739 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.731 -18.075 4.505 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.993 -17.747 2.950 1.00 0.00 H new ATOM 0 HG SER A 26 -4.567 -18.891 4.375 1.00 0.00 H new ATOM 377 N VAL A 27 -5.892 -14.504 6.107 1.00 0.00 N ATOM 378 CA VAL A 27 -5.959 -14.093 7.505 1.00 0.00 C ATOM 379 C VAL A 27 -6.816 -12.843 7.671 1.00 0.00 C ATOM 380 O VAL A 27 -7.597 -12.734 8.616 1.00 0.00 O ATOM 381 CB VAL A 27 -4.556 -13.819 8.079 1.00 0.00 C ATOM 382 CG1 VAL A 27 -4.627 -13.590 9.580 1.00 0.00 C ATOM 383 CG2 VAL A 27 -3.612 -14.966 7.751 1.00 0.00 C ATOM 0 H VAL A 27 -5.535 -13.789 5.474 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.413 -14.918 8.054 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.165 -12.913 7.616 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.626 -13.398 9.967 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.267 -12.732 9.787 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.039 -14.475 10.064 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.626 -14.755 8.164 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.997 -15.889 8.184 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.536 -15.077 6.669 1.00 0.00 H new ATOM 387 N SER A 28 -6.663 -11.903 6.747 1.00 0.00 N ATOM 388 CA SER A 28 -7.421 -10.659 6.787 1.00 0.00 C ATOM 389 C SER A 28 -7.367 -9.945 5.440 1.00 0.00 C ATOM 390 O SER A 28 -6.902 -10.505 4.448 1.00 0.00 O ATOM 391 CB SER A 28 -6.879 -9.742 7.885 1.00 0.00 C ATOM 392 OG SER A 28 -5.722 -9.051 7.447 1.00 0.00 O ATOM 0 H SER A 28 -6.020 -11.979 5.959 1.00 0.00 H new ATOM 0 HA SER A 28 -8.460 -10.903 7.007 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.646 -9.025 8.176 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.641 -10.331 8.771 1.00 0.00 H new ATOM 0 HG SER A 28 -5.807 -8.099 7.665 1.00 0.00 H new ATOM 398 N SER A 29 -7.846 -8.706 5.413 1.00 0.00 N ATOM 399 CA SER A 29 -7.852 -7.915 4.188 1.00 0.00 C ATOM 400 C SER A 29 -7.390 -6.487 4.459 1.00 0.00 C ATOM 401 O SER A 29 -7.577 -5.962 5.557 1.00 0.00 O ATOM 402 CB SER A 29 -9.252 -7.902 3.571 1.00 0.00 C ATOM 403 OG SER A 29 -9.546 -9.138 2.944 1.00 0.00 O ATOM 0 H SER A 29 -8.235 -8.228 6.226 1.00 0.00 H new ATOM 0 HA SER A 29 -7.157 -8.375 3.486 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.992 -7.699 4.345 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.324 -7.095 2.842 1.00 0.00 H new ATOM 0 HG SER A 29 -10.447 -9.104 2.559 1.00 0.00 H new ATOM 409 N HIS A 30 -6.786 -5.865 3.452 1.00 0.00 N ATOM 410 CA HIS A 30 -6.297 -4.497 3.583 1.00 0.00 C ATOM 411 C HIS A 30 -6.254 -3.803 2.225 1.00 0.00 C ATOM 412 O HIS A 30 -6.374 -4.447 1.183 1.00 0.00 O ATOM 413 CB HIS A 30 -4.905 -4.489 4.217 1.00 0.00 C ATOM 414 CG HIS A 30 -4.887 -5.000 5.624 1.00 0.00 C ATOM 415 ND1 HIS A 30 -5.528 -4.563 6.734 1.00 0.00 N flip ATOM 416 CD2 HIS A 30 -4.140 -6.090 6.020 1.00 0.00 C flip ATOM 417 CE1 HIS A 30 -5.161 -5.389 7.768 1.00 0.00 C flip ATOM 418 NE2 HIS A 30 -4.324 -6.302 7.311 1.00 0.00 N flip ATOM 0 H HIS A 30 -6.623 -6.286 2.537 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.985 -3.952 4.229 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.234 -5.097 3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.514 -3.472 4.203 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.504 -6.678 5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.502 -5.305 8.789 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.893 -7.045 7.861 1.00 0.00 H new ATOM 427 N TYR A 31 -6.081 -2.486 2.245 1.00 0.00 N ATOM 428 CA TYR A 31 -6.021 -1.704 1.016 1.00 0.00 C ATOM 429 C TYR A 31 -4.991 -0.585 1.132 1.00 0.00 C ATOM 430 O TYR A 31 -4.587 -0.212 2.234 1.00 0.00 O ATOM 431 CB TYR A 31 -7.396 -1.115 0.694 1.00 0.00 C ATOM 432 CG TYR A 31 -8.486 -2.155 0.566 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.626 -2.095 1.359 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.376 -3.196 -0.347 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.624 -3.044 1.245 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.370 -4.148 -0.466 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.492 -4.068 0.331 1.00 0.00 C ATOM 438 OH TYR A 31 -11.484 -5.014 0.215 1.00 0.00 O ATOM 0 H TYR A 31 -5.980 -1.938 3.099 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.719 -2.369 0.207 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.671 -0.407 1.476 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.332 -0.552 -0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.733 -1.294 2.076 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.499 -3.262 -0.974 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.503 -2.984 1.869 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.269 -4.952 -1.180 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.236 -5.665 -0.475 1.00 0.00 H new ATOM 448 N CYS A 32 -4.569 -0.055 -0.011 1.00 0.00 N ATOM 449 CA CYS A 32 -3.585 1.021 -0.037 1.00 0.00 C ATOM 450 C CYS A 32 -4.236 2.361 0.292 1.00 0.00 C ATOM 451 O CYS A 32 -5.431 2.553 0.071 1.00 0.00 O ATOM 452 CB CYS A 32 -2.911 1.091 -1.409 1.00 0.00 C ATOM 453 SG CYS A 32 -1.116 1.395 -1.340 1.00 0.00 S ATOM 0 H CYS A 32 -4.893 -0.353 -0.931 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.830 0.808 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.090 0.155 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.381 1.883 -1.993 1.00 0.00 H new ATOM 458 N THR A 33 -3.441 3.285 0.822 1.00 0.00 N ATOM 459 CA THR A 33 -3.939 4.607 1.182 1.00 0.00 C ATOM 460 C THR A 33 -3.718 5.600 0.046 1.00 0.00 C ATOM 461 O THR A 33 -4.539 6.488 -0.184 1.00 0.00 O ATOM 462 CB THR A 33 -3.249 5.107 2.452 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.638 6.437 2.744 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.738 5.080 2.363 1.00 0.00 C ATOM 0 H THR A 33 -2.449 3.142 1.012 1.00 0.00 H new ATOM 0 HA THR A 33 -5.010 4.526 1.366 1.00 0.00 H new ATOM 0 HB THR A 33 -3.563 4.422 3.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.187 6.738 3.560 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.312 5.447 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.402 4.058 2.188 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.411 5.715 1.540 1.00 0.00 H new ATOM 472 N GLY A 34 -2.604 5.443 -0.662 1.00 0.00 N ATOM 473 CA GLY A 34 -2.296 6.333 -1.766 1.00 0.00 C ATOM 474 C GLY A 34 -1.366 7.459 -1.361 1.00 0.00 C ATOM 475 O GLY A 34 -0.610 7.975 -2.184 1.00 0.00 O ATOM 0 H GLY A 34 -1.910 4.716 -0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.839 5.761 -2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.222 6.754 -2.158 1.00 0.00 H new ATOM 479 N ARG A 35 -1.421 7.841 -0.089 1.00 0.00 N ATOM 480 CA ARG A 35 -0.576 8.914 0.424 1.00 0.00 C ATOM 481 C ARG A 35 0.843 8.416 0.677 1.00 0.00 C ATOM 482 O ARG A 35 1.810 9.162 0.526 1.00 0.00 O ATOM 483 CB ARG A 35 -1.168 9.484 1.715 1.00 0.00 C ATOM 484 CG ARG A 35 -0.985 10.986 1.856 1.00 0.00 C ATOM 485 CD ARG A 35 -0.766 11.386 3.306 1.00 0.00 C ATOM 486 NE ARG A 35 0.631 11.240 3.709 1.00 0.00 N ATOM 487 CZ ARG A 35 1.069 11.439 4.950 1.00 0.00 C ATOM 488 NH1 ARG A 35 0.225 11.792 5.911 1.00 0.00 N ATOM 489 NH2 ARG A 35 2.356 11.284 5.231 1.00 0.00 N ATOM 0 H ARG A 35 -2.041 7.424 0.605 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.535 9.702 -0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.232 9.251 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.704 8.988 2.568 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.134 11.308 1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.863 11.499 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.078 12.421 3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.395 10.772 3.950 1.00 0.00 H new ATOM 0 HE ARG A 35 1.310 10.970 2.998 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.766 11.912 5.701 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.567 11.943 6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.009 11.012 4.496 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.692 11.436 6.182 1.00 0.00 H new ATOM 503 N SER A 36 0.960 7.150 1.065 1.00 0.00 N ATOM 504 CA SER A 36 2.261 6.552 1.339 1.00 0.00 C ATOM 505 C SER A 36 2.251 5.059 1.031 1.00 0.00 C ATOM 506 O SER A 36 1.191 4.443 0.928 1.00 0.00 O ATOM 507 CB SER A 36 2.652 6.780 2.801 1.00 0.00 C ATOM 508 OG SER A 36 2.719 8.163 3.101 1.00 0.00 O ATOM 0 H SER A 36 0.170 6.519 1.197 1.00 0.00 H new ATOM 0 HA SER A 36 2.996 7.032 0.693 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.925 6.298 3.455 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.617 6.314 2.999 1.00 0.00 H new ATOM 0 HG SER A 36 2.969 8.282 4.041 1.00 0.00 H new ATOM 514 N CYS A 37 3.440 4.482 0.885 1.00 0.00 N ATOM 515 CA CYS A 37 3.570 3.060 0.588 1.00 0.00 C ATOM 516 C CYS A 37 3.216 2.213 1.807 1.00 0.00 C ATOM 517 O CYS A 37 2.778 1.070 1.673 1.00 0.00 O ATOM 518 CB CYS A 37 4.994 2.743 0.129 1.00 0.00 C ATOM 519 SG CYS A 37 5.115 1.301 -0.978 1.00 0.00 S ATOM 0 H CYS A 37 4.327 4.978 0.968 1.00 0.00 H new ATOM 0 HA CYS A 37 2.873 2.817 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.402 3.615 -0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.616 2.567 1.006 1.00 0.00 H new ATOM 524 N GLU A 38 3.410 2.779 2.994 1.00 0.00 N ATOM 525 CA GLU A 38 3.112 2.074 4.236 1.00 0.00 C ATOM 526 C GLU A 38 1.655 1.623 4.273 1.00 0.00 C ATOM 527 O GLU A 38 0.758 2.356 3.858 1.00 0.00 O ATOM 528 CB GLU A 38 3.411 2.970 5.440 1.00 0.00 C ATOM 529 CG GLU A 38 3.906 2.208 6.658 1.00 0.00 C ATOM 530 CD GLU A 38 5.418 2.207 6.769 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.001 3.298 6.946 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.020 1.116 6.681 1.00 0.00 O ATOM 0 H GLU A 38 3.772 3.724 3.122 1.00 0.00 H new ATOM 0 HA GLU A 38 3.747 1.190 4.282 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.160 3.709 5.155 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.508 3.518 5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.479 2.651 7.558 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.548 1.180 6.609 1.00 0.00 H new ATOM 539 N CYS A 39 1.429 0.412 4.773 1.00 0.00 N ATOM 540 CA CYS A 39 0.081 -0.137 4.864 1.00 0.00 C ATOM 541 C CYS A 39 -0.281 -0.455 6.313 1.00 0.00 C ATOM 542 O CYS A 39 -0.079 -1.575 6.781 1.00 0.00 O ATOM 543 CB CYS A 39 -0.035 -1.401 4.010 1.00 0.00 C ATOM 544 SG CYS A 39 -0.477 -1.084 2.271 1.00 0.00 S ATOM 0 H CYS A 39 2.161 -0.207 5.121 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.616 0.613 4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.914 -1.936 4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.785 -2.057 4.451 1.00 0.00 H new ATOM 549 N PRO A 40 -0.825 0.533 7.046 1.00 0.00 N ATOM 550 CA PRO A 40 -1.215 0.353 8.448 1.00 0.00 C ATOM 551 C PRO A 40 -2.116 -0.862 8.646 1.00 0.00 C ATOM 552 O PRO A 40 -2.975 -1.153 7.814 1.00 0.00 O ATOM 553 CB PRO A 40 -1.975 1.640 8.774 1.00 0.00 C ATOM 554 CG PRO A 40 -1.433 2.651 7.825 1.00 0.00 C ATOM 555 CD PRO A 40 -1.101 1.900 6.565 1.00 0.00 C ATOM 0 HA PRO A 40 -0.353 0.177 9.092 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.049 1.509 8.642 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.815 1.943 9.809 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.165 3.435 7.631 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.547 3.136 8.235 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.929 1.917 5.857 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.238 2.329 6.057 1.00 0.00 H new ATOM 563 N SER A 41 -1.913 -1.568 9.753 1.00 0.00 N ATOM 564 CA SER A 41 -2.706 -2.752 10.061 1.00 0.00 C ATOM 565 C SER A 41 -4.004 -2.369 10.767 1.00 0.00 C ATOM 566 O SER A 41 -4.281 -2.830 11.875 1.00 0.00 O ATOM 567 CB SER A 41 -1.900 -3.719 10.932 1.00 0.00 C ATOM 568 OG SER A 41 -1.740 -3.211 12.245 1.00 0.00 O ATOM 0 H SER A 41 -1.206 -1.341 10.452 1.00 0.00 H new ATOM 0 HA SER A 41 -2.958 -3.246 9.122 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.404 -4.684 10.971 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.922 -3.889 10.483 1.00 0.00 H new ATOM 0 HG SER A 41 -2.614 -3.159 12.684 1.00 0.00 H new ATOM 574 N TYR A 42 -4.796 -1.523 10.117 1.00 0.00 N ATOM 575 CA TYR A 42 -6.065 -1.077 10.682 1.00 0.00 C ATOM 576 C TYR A 42 -7.187 -1.188 9.651 1.00 0.00 C ATOM 577 O TYR A 42 -6.991 -0.879 8.475 1.00 0.00 O ATOM 578 CB TYR A 42 -5.947 0.368 11.172 1.00 0.00 C ATOM 579 CG TYR A 42 -7.215 0.901 11.801 1.00 0.00 C ATOM 580 CD1 TYR A 42 -8.201 1.496 11.024 1.00 0.00 C ATOM 581 CD2 TYR A 42 -7.425 0.809 13.171 1.00 0.00 C ATOM 582 CE1 TYR A 42 -9.361 1.984 11.594 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.583 1.295 13.749 1.00 0.00 C ATOM 584 CZ TYR A 42 -9.547 1.882 12.957 1.00 0.00 C ATOM 585 OH TYR A 42 -10.700 2.367 13.529 1.00 0.00 O ATOM 0 H TYR A 42 -4.582 -1.132 9.199 1.00 0.00 H new ATOM 0 HA TYR A 42 -6.307 -1.722 11.527 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.137 0.431 11.899 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.672 1.006 10.332 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.058 1.578 9.957 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -6.672 0.351 13.795 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.118 2.443 10.976 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -8.732 1.215 14.816 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.674 2.216 14.497 1.00 0.00 H new