USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 34:sc= 0.237 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0677 X(o=-0.068,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00218) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 83:sc= 0.353 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.024 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.434 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 150:sc= -0.283 USER MOD Single : A 29 SER OG : rot 6:sc= 0.326 USER MOD Single : A 30 HIS : no HD1:sc= -3.67 X(o=-3.7,f=-4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -160:sc= -0.808 USER MOD Single : A 36 SER OG : rot 30:sc= 0.054 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 13.083 8.204 0.111 1.00 0.00 N ATOM 43 CA CYS A 4 11.712 8.205 -0.387 1.00 0.00 C ATOM 44 C CYS A 4 11.108 6.806 -0.320 1.00 0.00 C ATOM 45 O CYS A 4 11.584 5.881 -0.978 1.00 0.00 O ATOM 46 CB CYS A 4 11.671 8.722 -1.826 1.00 0.00 C ATOM 47 SG CYS A 4 11.434 10.524 -1.963 1.00 0.00 S ATOM 0 HA CYS A 4 11.122 8.867 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.601 8.450 -2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.864 8.219 -2.359 1.00 0.00 H new ATOM 52 N THR A 5 10.057 6.660 0.480 1.00 0.00 N ATOM 53 CA THR A 5 9.387 5.373 0.633 1.00 0.00 C ATOM 54 C THR A 5 8.577 5.030 -0.612 1.00 0.00 C ATOM 55 O THR A 5 7.626 5.730 -0.960 1.00 0.00 O ATOM 56 CB THR A 5 8.473 5.394 1.860 1.00 0.00 C ATOM 57 OG1 THR A 5 7.738 6.603 1.918 1.00 0.00 O ATOM 58 CG2 THR A 5 9.223 5.249 3.167 1.00 0.00 C ATOM 0 H THR A 5 9.651 7.416 1.032 1.00 0.00 H new ATOM 0 HA THR A 5 10.151 4.608 0.770 1.00 0.00 H new ATOM 0 HB THR A 5 7.811 4.536 1.742 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.524 6.899 1.009 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.516 5.272 3.997 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.761 4.301 3.175 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.933 6.070 3.272 1.00 0.00 H new ATOM 66 N THR A 6 8.960 3.946 -1.281 1.00 0.00 N ATOM 67 CA THR A 6 8.269 3.509 -2.488 1.00 0.00 C ATOM 68 C THR A 6 7.480 2.229 -2.231 1.00 0.00 C ATOM 69 O THR A 6 7.596 1.621 -1.167 1.00 0.00 O ATOM 70 CB THR A 6 9.271 3.285 -3.621 1.00 0.00 C ATOM 71 OG1 THR A 6 10.241 2.321 -3.250 1.00 0.00 O ATOM 72 CG2 THR A 6 10.007 4.543 -4.027 1.00 0.00 C ATOM 0 H THR A 6 9.745 3.355 -1.007 1.00 0.00 H new ATOM 0 HA THR A 6 7.570 4.293 -2.780 1.00 0.00 H new ATOM 0 HB THR A 6 8.677 2.942 -4.468 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.872 2.191 -3.989 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.702 4.313 -4.835 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.290 5.291 -4.367 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.560 4.933 -3.172 1.00 0.00 H new ATOM 80 N GLY A 7 6.679 1.826 -3.211 1.00 0.00 N ATOM 81 CA GLY A 7 5.884 0.621 -3.071 1.00 0.00 C ATOM 82 C GLY A 7 4.528 0.738 -3.742 1.00 0.00 C ATOM 83 O GLY A 7 4.149 1.819 -4.193 1.00 0.00 O ATOM 0 H GLY A 7 6.566 2.313 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.427 -0.221 -3.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.744 0.403 -2.012 1.00 0.00 H new ATOM 87 N PRO A 8 3.767 -0.367 -3.823 1.00 0.00 N ATOM 88 CA PRO A 8 2.441 -0.368 -4.450 1.00 0.00 C ATOM 89 C PRO A 8 1.531 0.715 -3.881 1.00 0.00 C ATOM 90 O PRO A 8 0.632 1.206 -4.564 1.00 0.00 O ATOM 91 CB PRO A 8 1.890 -1.757 -4.117 1.00 0.00 C ATOM 92 CG PRO A 8 3.096 -2.604 -3.905 1.00 0.00 C ATOM 93 CD PRO A 8 4.139 -1.699 -3.311 1.00 0.00 C ATOM 0 HA PRO A 8 2.496 -0.162 -5.519 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.263 -1.731 -3.225 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.273 -2.143 -4.929 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.876 -3.436 -3.237 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.442 -3.033 -4.845 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.124 -1.729 -2.222 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.144 -1.984 -3.624 1.00 0.00 H new ATOM 101 N CYS A 9 1.770 1.083 -2.627 1.00 0.00 N ATOM 102 CA CYS A 9 0.971 2.108 -1.965 1.00 0.00 C ATOM 103 C CYS A 9 1.761 3.405 -1.819 1.00 0.00 C ATOM 104 O CYS A 9 1.627 4.117 -0.823 1.00 0.00 O ATOM 105 CB CYS A 9 0.513 1.618 -0.591 1.00 0.00 C ATOM 106 SG CYS A 9 -1.188 2.105 -0.156 1.00 0.00 S ATOM 0 H CYS A 9 2.511 0.687 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 9 0.095 2.306 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.587 0.531 -0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.195 2.004 0.166 1.00 0.00 H new ATOM 111 N CYS A 10 2.585 3.706 -2.817 1.00 0.00 N ATOM 112 CA CYS A 10 3.397 4.917 -2.800 1.00 0.00 C ATOM 113 C CYS A 10 3.759 5.348 -4.218 1.00 0.00 C ATOM 114 O CYS A 10 4.317 4.569 -4.990 1.00 0.00 O ATOM 115 CB CYS A 10 4.669 4.692 -1.982 1.00 0.00 C ATOM 116 SG CYS A 10 4.412 4.740 -0.179 1.00 0.00 S ATOM 0 H CYS A 10 2.708 3.128 -3.648 1.00 0.00 H new ATOM 0 HA CYS A 10 2.812 5.711 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.096 3.726 -2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.402 5.451 -2.254 1.00 0.00 H new ATOM 121 N ARG A 11 3.439 6.594 -4.552 1.00 0.00 N ATOM 122 CA ARG A 11 3.731 7.129 -5.877 1.00 0.00 C ATOM 123 C ARG A 11 5.226 7.079 -6.168 1.00 0.00 C ATOM 124 O ARG A 11 5.642 6.917 -7.316 1.00 0.00 O ATOM 125 CB ARG A 11 3.226 8.568 -5.993 1.00 0.00 C ATOM 126 CG ARG A 11 3.456 9.186 -7.362 1.00 0.00 C ATOM 127 CD ARG A 11 3.514 10.703 -7.286 1.00 0.00 C ATOM 128 NE ARG A 11 3.556 11.316 -8.611 1.00 0.00 N ATOM 129 CZ ARG A 11 3.810 12.606 -8.824 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.046 13.420 -7.802 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.829 13.082 -10.061 1.00 0.00 N ATOM 0 H ARG A 11 2.978 7.252 -3.924 1.00 0.00 H new ATOM 0 HA ARG A 11 3.215 6.510 -6.611 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.159 8.589 -5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.722 9.180 -5.240 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.387 8.806 -7.782 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.655 8.885 -8.037 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.644 11.072 -6.743 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.395 11.004 -6.719 1.00 0.00 H new ATOM 0 HE ARG A 11 3.380 10.721 -9.421 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.033 13.058 -6.848 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.240 14.407 -7.970 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.649 12.460 -10.849 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.023 14.070 -10.224 1.00 0.00 H new ATOM 145 N GLN A 12 6.026 7.219 -5.117 1.00 0.00 N ATOM 146 CA GLN A 12 7.482 7.195 -5.237 1.00 0.00 C ATOM 147 C GLN A 12 8.126 7.722 -3.960 1.00 0.00 C ATOM 148 O GLN A 12 9.235 7.328 -3.600 1.00 0.00 O ATOM 149 CB GLN A 12 7.946 8.030 -6.436 1.00 0.00 C ATOM 150 CG GLN A 12 8.350 7.195 -7.639 1.00 0.00 C ATOM 151 CD GLN A 12 9.854 7.074 -7.787 1.00 0.00 C ATOM 152 OE1 GLN A 12 10.400 7.266 -8.873 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.532 6.755 -6.691 1.00 0.00 N ATOM 0 H GLN A 12 5.688 7.352 -4.164 1.00 0.00 H new ATOM 0 HA GLN A 12 7.791 6.162 -5.394 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.144 8.708 -6.728 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.791 8.648 -6.133 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.917 6.199 -7.547 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.935 7.642 -8.542 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.038 6.605 -5.811 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.547 6.660 -6.729 1.00 0.00 H new ATOM 162 N CYS A 13 7.418 8.619 -3.280 1.00 0.00 N ATOM 163 CA CYS A 13 7.915 9.206 -2.041 1.00 0.00 C ATOM 164 C CYS A 13 6.829 9.221 -0.970 1.00 0.00 C ATOM 165 O CYS A 13 7.073 8.857 0.181 1.00 0.00 O ATOM 166 CB CYS A 13 8.419 10.628 -2.293 1.00 0.00 C ATOM 167 SG CYS A 13 9.928 10.713 -3.311 1.00 0.00 S ATOM 0 H CYS A 13 6.498 8.955 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 13 8.742 8.592 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.631 11.200 -2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.613 11.109 -1.334 1.00 0.00 H new ATOM 172 N LYS A 14 5.630 9.646 -1.355 1.00 0.00 N ATOM 173 CA LYS A 14 4.507 9.709 -0.426 1.00 0.00 C ATOM 174 C LYS A 14 3.782 8.369 -0.358 1.00 0.00 C ATOM 175 O LYS A 14 4.038 7.472 -1.160 1.00 0.00 O ATOM 176 CB LYS A 14 3.532 10.810 -0.847 1.00 0.00 C ATOM 177 CG LYS A 14 3.847 12.167 -0.239 1.00 0.00 C ATOM 178 CD LYS A 14 4.900 12.908 -1.046 1.00 0.00 C ATOM 179 CE LYS A 14 4.970 14.375 -0.656 1.00 0.00 C ATOM 180 NZ LYS A 14 5.439 14.556 0.746 1.00 0.00 N ATOM 0 H LYS A 14 5.411 9.952 -2.303 1.00 0.00 H new ATOM 0 HA LYS A 14 4.899 9.940 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.542 10.897 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.522 10.518 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.937 12.765 -0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.197 12.036 0.785 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.873 12.442 -0.891 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.672 12.823 -2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.643 14.899 -1.334 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.985 14.828 -0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.489 15.571 0.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.774 14.092 1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.382 14.131 0.854 1.00 0.00 H new ATOM 194 N LEU A 15 2.875 8.242 0.605 1.00 0.00 N ATOM 195 CA LEU A 15 2.112 7.011 0.778 1.00 0.00 C ATOM 196 C LEU A 15 0.617 7.304 0.850 1.00 0.00 C ATOM 197 O LEU A 15 0.200 8.329 1.389 1.00 0.00 O ATOM 198 CB LEU A 15 2.562 6.281 2.044 1.00 0.00 C ATOM 199 CG LEU A 15 2.259 7.009 3.355 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.051 6.011 4.484 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.380 7.978 3.697 1.00 0.00 C ATOM 0 H LEU A 15 2.650 8.976 1.277 1.00 0.00 H new ATOM 0 HA LEU A 15 2.298 6.373 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.082 5.303 2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.636 6.108 1.982 1.00 0.00 H new ATOM 0 HG LEU A 15 1.339 7.579 3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.837 6.547 5.409 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.214 5.357 4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.953 5.413 4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.148 8.487 4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.315 7.429 3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.481 8.714 2.899 1.00 0.00 H new ATOM 213 N LYS A 16 -0.185 6.395 0.304 1.00 0.00 N ATOM 214 CA LYS A 16 -1.635 6.555 0.305 1.00 0.00 C ATOM 215 C LYS A 16 -2.171 6.651 1.732 1.00 0.00 C ATOM 216 O LYS A 16 -1.560 6.139 2.670 1.00 0.00 O ATOM 217 CB LYS A 16 -2.298 5.385 -0.423 1.00 0.00 C ATOM 218 CG LYS A 16 -1.616 5.015 -1.730 1.00 0.00 C ATOM 219 CD LYS A 16 -2.563 4.280 -2.664 1.00 0.00 C ATOM 220 CE LYS A 16 -1.973 4.142 -4.059 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.010 4.289 -5.117 1.00 0.00 N ATOM 0 H LYS A 16 0.145 5.540 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.874 7.481 -0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.302 4.515 0.234 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.339 5.637 -0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.249 5.918 -2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.748 4.389 -1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.780 3.291 -2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.510 4.816 -2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.199 4.896 -4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.492 3.169 -4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.568 4.189 -6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.736 3.554 -4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.452 5.227 -5.042 1.00 0.00 H new ATOM 235 N PRO A 17 -3.327 7.313 1.914 1.00 0.00 N ATOM 236 CA PRO A 17 -3.946 7.474 3.235 1.00 0.00 C ATOM 237 C PRO A 17 -4.408 6.148 3.824 1.00 0.00 C ATOM 238 O PRO A 17 -4.809 5.238 3.098 1.00 0.00 O ATOM 239 CB PRO A 17 -5.147 8.385 2.964 1.00 0.00 C ATOM 240 CG PRO A 17 -5.444 8.209 1.515 1.00 0.00 C ATOM 241 CD PRO A 17 -4.121 7.953 0.850 1.00 0.00 C ATOM 0 HA PRO A 17 -3.244 7.881 3.963 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.002 8.105 3.579 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.915 9.424 3.196 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.129 7.376 1.355 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.922 9.098 1.104 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.226 7.304 -0.019 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.659 8.877 0.504 1.00 0.00 H new ATOM 249 N ALA A 18 -4.350 6.046 5.148 1.00 0.00 N ATOM 250 CA ALA A 18 -4.763 4.832 5.842 1.00 0.00 C ATOM 251 C ALA A 18 -6.209 4.476 5.513 1.00 0.00 C ATOM 252 O ALA A 18 -7.134 5.212 5.857 1.00 0.00 O ATOM 253 CB ALA A 18 -4.587 4.997 7.344 1.00 0.00 C ATOM 0 H ALA A 18 -4.020 6.791 5.762 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.128 4.014 5.500 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.899 4.083 7.849 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.539 5.196 7.568 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.197 5.831 7.692 1.00 0.00 H new ATOM 259 N GLY A 19 -6.396 3.343 4.844 1.00 0.00 N ATOM 260 CA GLY A 19 -7.732 2.908 4.478 1.00 0.00 C ATOM 261 C GLY A 19 -7.945 2.873 2.976 1.00 0.00 C ATOM 262 O GLY A 19 -9.082 2.808 2.508 1.00 0.00 O ATOM 0 H GLY A 19 -5.646 2.718 4.549 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.912 1.915 4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.464 3.578 4.929 1.00 0.00 H new ATOM 266 N THR A 20 -6.853 2.916 2.218 1.00 0.00 N ATOM 267 CA THR A 20 -6.932 2.888 0.763 1.00 0.00 C ATOM 268 C THR A 20 -6.643 1.488 0.231 1.00 0.00 C ATOM 269 O THR A 20 -6.076 0.651 0.933 1.00 0.00 O ATOM 270 CB THR A 20 -5.946 3.889 0.158 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.186 5.193 0.656 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.012 3.955 -1.353 1.00 0.00 C ATOM 0 H THR A 20 -5.904 2.970 2.588 1.00 0.00 H new ATOM 0 HA THR A 20 -7.945 3.167 0.473 1.00 0.00 H new ATOM 0 HB THR A 20 -4.958 3.532 0.447 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.751 5.295 1.528 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.288 4.684 -1.717 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.782 2.975 -1.770 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.014 4.254 -1.661 1.00 0.00 H new ATOM 280 N THR A 21 -7.038 1.240 -1.013 1.00 0.00 N ATOM 281 CA THR A 21 -6.821 -0.060 -1.638 1.00 0.00 C ATOM 282 C THR A 21 -5.596 -0.028 -2.547 1.00 0.00 C ATOM 283 O THR A 21 -5.553 0.723 -3.522 1.00 0.00 O ATOM 284 CB THR A 21 -8.058 -0.483 -2.437 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.081 0.492 -2.337 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.638 -1.804 -1.982 1.00 0.00 C ATOM 0 H THR A 21 -7.510 1.921 -1.608 1.00 0.00 H new ATOM 0 HA THR A 21 -6.645 -0.790 -0.848 1.00 0.00 H new ATOM 0 HB THR A 21 -7.714 -0.588 -3.466 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.860 0.203 -2.856 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.511 -2.046 -2.588 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.889 -2.588 -2.095 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.932 -1.731 -0.935 1.00 0.00 H new ATOM 294 N CYS A 22 -4.603 -0.848 -2.222 1.00 0.00 N ATOM 295 CA CYS A 22 -3.377 -0.915 -3.009 1.00 0.00 C ATOM 296 C CYS A 22 -3.373 -2.147 -3.907 1.00 0.00 C ATOM 297 O CYS A 22 -2.998 -2.074 -5.077 1.00 0.00 O ATOM 298 CB CYS A 22 -2.155 -0.936 -2.089 1.00 0.00 C ATOM 299 SG CYS A 22 -2.219 -2.221 -0.798 1.00 0.00 S ATOM 0 H CYS A 22 -4.623 -1.476 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.332 -0.028 -3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.261 -1.087 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.056 0.039 -1.612 1.00 0.00 H new ATOM 304 N TRP A 23 -3.794 -3.279 -3.352 1.00 0.00 N ATOM 305 CA TRP A 23 -3.840 -4.528 -4.102 1.00 0.00 C ATOM 306 C TRP A 23 -5.278 -5.009 -4.270 1.00 0.00 C ATOM 307 O TRP A 23 -6.137 -4.726 -3.436 1.00 0.00 O ATOM 308 CB TRP A 23 -3.010 -5.602 -3.396 1.00 0.00 C ATOM 309 CG TRP A 23 -2.391 -6.589 -4.337 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.854 -6.326 -5.564 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.246 -7.999 -4.129 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.383 -7.485 -6.132 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.612 -8.526 -5.270 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.589 -8.866 -3.088 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.315 -9.881 -5.398 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.294 -10.211 -3.216 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.662 -10.706 -4.364 1.00 0.00 C ATOM 0 H TRP A 23 -4.108 -3.357 -2.385 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.419 -4.345 -5.091 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.222 -5.120 -2.817 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.645 -6.135 -2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.806 -5.349 -6.022 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.936 -7.559 -7.046 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.076 -8.492 -2.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.828 -10.266 -6.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.555 -10.891 -2.418 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.444 -11.761 -4.434 1.00 0.00 H new ATOM 328 N LYS A 24 -5.530 -5.737 -5.353 1.00 0.00 N ATOM 329 CA LYS A 24 -6.864 -6.260 -5.633 1.00 0.00 C ATOM 330 C LYS A 24 -6.868 -7.073 -6.924 1.00 0.00 C ATOM 331 O LYS A 24 -6.734 -6.521 -8.016 1.00 0.00 O ATOM 332 CB LYS A 24 -7.875 -5.115 -5.737 1.00 0.00 C ATOM 333 CG LYS A 24 -9.297 -5.581 -6.004 1.00 0.00 C ATOM 334 CD LYS A 24 -10.133 -4.482 -6.637 1.00 0.00 C ATOM 335 CE LYS A 24 -10.400 -3.350 -5.658 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.693 -2.068 -6.356 1.00 0.00 N ATOM 0 H LYS A 24 -4.828 -5.979 -6.052 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.150 -6.914 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.858 -4.541 -4.811 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.567 -4.441 -6.536 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.279 -6.450 -6.661 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.759 -5.898 -5.069 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.618 -4.091 -7.515 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.080 -4.897 -6.982 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.241 -3.615 -5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.534 -3.220 -5.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.869 -1.322 -5.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.880 -1.801 -6.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.535 -2.184 -6.956 1.00 0.00 H new ATOM 350 N THR A 25 -7.024 -8.387 -6.792 1.00 0.00 N ATOM 351 CA THR A 25 -7.046 -9.271 -7.951 1.00 0.00 C ATOM 352 C THR A 25 -7.802 -10.559 -7.642 1.00 0.00 C ATOM 353 O THR A 25 -7.243 -11.654 -7.710 1.00 0.00 O ATOM 354 CB THR A 25 -5.620 -9.593 -8.402 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.758 -8.495 -8.162 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.521 -9.942 -9.871 1.00 0.00 C ATOM 0 H THR A 25 -7.137 -8.861 -5.896 1.00 0.00 H new ATOM 0 HA THR A 25 -7.565 -8.755 -8.759 1.00 0.00 H new ATOM 0 HB THR A 25 -5.322 -10.464 -7.818 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.851 -8.721 -8.456 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.483 -10.159 -10.124 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.136 -10.817 -10.079 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.872 -9.101 -10.469 1.00 0.00 H new ATOM 364 N SER A 26 -9.081 -10.417 -7.307 1.00 0.00 N ATOM 365 CA SER A 26 -9.930 -11.563 -6.990 1.00 0.00 C ATOM 366 C SER A 26 -9.227 -12.535 -6.045 1.00 0.00 C ATOM 367 O SER A 26 -9.476 -13.740 -6.081 1.00 0.00 O ATOM 368 CB SER A 26 -10.338 -12.290 -8.273 1.00 0.00 C ATOM 369 OG SER A 26 -11.400 -11.616 -8.926 1.00 0.00 O ATOM 0 H SER A 26 -9.555 -9.516 -7.248 1.00 0.00 H new ATOM 0 HA SER A 26 -10.821 -11.187 -6.488 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.481 -12.360 -8.943 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.642 -13.310 -8.036 1.00 0.00 H new ATOM 0 HG SER A 26 -11.641 -12.100 -9.744 1.00 0.00 H new ATOM 375 N VAL A 27 -8.347 -12.004 -5.202 1.00 0.00 N ATOM 376 CA VAL A 27 -7.609 -12.828 -4.251 1.00 0.00 C ATOM 377 C VAL A 27 -7.937 -12.439 -2.815 1.00 0.00 C ATOM 378 O VAL A 27 -8.084 -13.298 -1.945 1.00 0.00 O ATOM 379 CB VAL A 27 -6.089 -12.711 -4.467 1.00 0.00 C ATOM 380 CG1 VAL A 27 -5.670 -13.451 -5.728 1.00 0.00 C ATOM 381 CG2 VAL A 27 -5.670 -11.250 -4.533 1.00 0.00 C ATOM 0 H VAL A 27 -8.128 -11.009 -5.158 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.915 -13.860 -4.424 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.583 -13.172 -3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.593 -13.357 -5.864 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.934 -14.505 -5.636 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.183 -13.022 -6.589 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.593 -11.187 -4.686 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.183 -10.761 -5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.933 -10.753 -3.599 1.00 0.00 H new ATOM 391 N SER A 28 -8.052 -11.138 -2.574 1.00 0.00 N ATOM 392 CA SER A 28 -8.363 -10.628 -1.243 1.00 0.00 C ATOM 393 C SER A 28 -8.409 -9.104 -1.242 1.00 0.00 C ATOM 394 O SER A 28 -9.233 -8.497 -0.559 1.00 0.00 O ATOM 395 CB SER A 28 -7.328 -11.118 -0.227 1.00 0.00 C ATOM 396 OG SER A 28 -7.940 -11.446 1.008 1.00 0.00 O ATOM 0 H SER A 28 -7.934 -10.416 -3.284 1.00 0.00 H new ATOM 0 HA SER A 28 -9.346 -11.005 -0.959 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.811 -11.992 -0.623 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.575 -10.346 -0.069 1.00 0.00 H new ATOM 0 HG SER A 28 -7.431 -12.160 1.446 1.00 0.00 H new ATOM 402 N SER A 29 -7.516 -8.492 -2.012 1.00 0.00 N ATOM 403 CA SER A 29 -7.449 -7.038 -2.104 1.00 0.00 C ATOM 404 C SER A 29 -7.049 -6.426 -0.766 1.00 0.00 C ATOM 405 O SER A 29 -7.890 -6.219 0.110 1.00 0.00 O ATOM 406 CB SER A 29 -8.795 -6.469 -2.558 1.00 0.00 C ATOM 407 OG SER A 29 -8.706 -5.074 -2.792 1.00 0.00 O ATOM 0 H SER A 29 -6.827 -8.982 -2.583 1.00 0.00 H new ATOM 0 HA SER A 29 -6.689 -6.782 -2.842 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.118 -6.974 -3.468 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.552 -6.666 -1.798 1.00 0.00 H new ATOM 0 HG SER A 29 -7.773 -4.787 -2.706 1.00 0.00 H new ATOM 413 N HIS A 30 -5.760 -6.139 -0.614 1.00 0.00 N ATOM 414 CA HIS A 30 -5.248 -5.551 0.618 1.00 0.00 C ATOM 415 C HIS A 30 -5.532 -4.053 0.665 1.00 0.00 C ATOM 416 O HIS A 30 -6.053 -3.479 -0.291 1.00 0.00 O ATOM 417 CB HIS A 30 -3.744 -5.800 0.739 1.00 0.00 C ATOM 418 CG HIS A 30 -3.350 -7.222 0.483 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.055 -7.607 0.208 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.090 -8.356 0.462 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.015 -8.916 0.028 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.237 -9.393 0.177 1.00 0.00 N ATOM 0 H HIS A 30 -5.051 -6.304 -1.329 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.757 -6.026 1.457 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.219 -5.154 0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.416 -5.515 1.739 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.153 -8.431 0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.133 -9.496 -0.202 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.504 -10.374 0.094 1.00 0.00 H new ATOM 431 N TYR A 31 -5.186 -3.426 1.785 1.00 0.00 N ATOM 432 CA TYR A 31 -5.403 -1.994 1.957 1.00 0.00 C ATOM 433 C TYR A 31 -4.173 -1.326 2.562 1.00 0.00 C ATOM 434 O TYR A 31 -3.222 -1.998 2.960 1.00 0.00 O ATOM 435 CB TYR A 31 -6.623 -1.746 2.847 1.00 0.00 C ATOM 436 CG TYR A 31 -7.923 -2.221 2.238 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.912 -1.317 1.874 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.160 -3.574 2.027 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.102 -1.747 1.317 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.347 -4.011 1.470 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.314 -3.095 1.117 1.00 0.00 C ATOM 442 OH TYR A 31 -11.497 -3.527 0.563 1.00 0.00 O ATOM 0 H TYR A 31 -4.755 -3.887 2.586 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.584 -1.558 0.974 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.474 -2.249 3.802 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.698 -0.679 3.057 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.749 -0.261 2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.405 -4.295 2.303 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.862 -1.031 1.040 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.516 -5.066 1.312 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.486 -4.504 0.489 1.00 0.00 H new ATOM 452 N CYS A 32 -4.199 0.001 2.626 1.00 0.00 N ATOM 453 CA CYS A 32 -3.086 0.761 3.181 1.00 0.00 C ATOM 454 C CYS A 32 -3.340 1.107 4.645 1.00 0.00 C ATOM 455 O CYS A 32 -4.412 1.597 5.000 1.00 0.00 O ATOM 456 CB CYS A 32 -2.862 2.041 2.372 1.00 0.00 C ATOM 457 SG CYS A 32 -1.133 2.305 1.863 1.00 0.00 S ATOM 0 H CYS A 32 -4.979 0.572 2.300 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.191 0.142 3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.491 2.011 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.190 2.895 2.965 1.00 0.00 H new ATOM 462 N THR A 33 -2.347 0.851 5.489 1.00 0.00 N ATOM 463 CA THR A 33 -2.464 1.138 6.914 1.00 0.00 C ATOM 464 C THR A 33 -1.862 2.501 7.251 1.00 0.00 C ATOM 465 O THR A 33 -1.556 2.783 8.409 1.00 0.00 O ATOM 466 CB THR A 33 -1.774 0.047 7.734 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.691 -0.515 7.014 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.701 -1.084 8.126 1.00 0.00 C ATOM 0 H THR A 33 -1.453 0.446 5.212 1.00 0.00 H new ATOM 0 HA THR A 33 -3.524 1.159 7.166 1.00 0.00 H new ATOM 0 HB THR A 33 -1.429 0.544 8.641 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.468 -1.392 7.391 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.148 -1.823 8.705 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.521 -0.691 8.727 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.102 -1.553 7.228 1.00 0.00 H new ATOM 476 N GLY A 34 -1.693 3.343 6.233 1.00 0.00 N ATOM 477 CA GLY A 34 -1.128 4.665 6.446 1.00 0.00 C ATOM 478 C GLY A 34 0.158 4.631 7.250 1.00 0.00 C ATOM 479 O GLY A 34 0.501 5.602 7.924 1.00 0.00 O ATOM 0 H GLY A 34 -1.937 3.133 5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.935 5.133 5.481 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.858 5.288 6.962 1.00 0.00 H new ATOM 483 N ARG A 35 0.869 3.510 7.182 1.00 0.00 N ATOM 484 CA ARG A 35 2.123 3.355 7.912 1.00 0.00 C ATOM 485 C ARG A 35 3.285 3.103 6.958 1.00 0.00 C ATOM 486 O ARG A 35 4.381 3.632 7.145 1.00 0.00 O ATOM 487 CB ARG A 35 2.013 2.206 8.916 1.00 0.00 C ATOM 488 CG ARG A 35 1.800 0.849 8.266 1.00 0.00 C ATOM 489 CD ARG A 35 1.495 -0.222 9.300 1.00 0.00 C ATOM 490 NE ARG A 35 1.779 -1.565 8.799 1.00 0.00 N ATOM 491 CZ ARG A 35 1.826 -2.650 9.569 1.00 0.00 C ATOM 492 NH1 ARG A 35 1.609 -2.555 10.875 1.00 0.00 N ATOM 493 NH2 ARG A 35 2.090 -3.833 9.032 1.00 0.00 N ATOM 0 H ARG A 35 0.599 2.696 6.630 1.00 0.00 H new ATOM 0 HA ARG A 35 2.317 4.283 8.450 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.921 2.173 9.518 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.186 2.407 9.597 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.979 0.911 7.552 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.691 0.570 7.703 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.086 -0.038 10.197 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.446 -0.158 9.590 1.00 0.00 H new ATOM 0 HE ARG A 35 1.951 -1.678 7.800 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.405 -1.647 11.293 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.646 -3.390 11.460 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.257 -3.912 8.029 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.126 -4.664 9.622 1.00 0.00 H new ATOM 507 N SER A 36 3.039 2.291 5.938 1.00 0.00 N ATOM 508 CA SER A 36 4.065 1.967 4.954 1.00 0.00 C ATOM 509 C SER A 36 3.447 1.713 3.583 1.00 0.00 C ATOM 510 O SER A 36 2.229 1.587 3.454 1.00 0.00 O ATOM 511 CB SER A 36 4.860 0.739 5.403 1.00 0.00 C ATOM 512 OG SER A 36 6.006 1.116 6.145 1.00 0.00 O ATOM 0 H SER A 36 2.138 1.844 5.770 1.00 0.00 H new ATOM 0 HA SER A 36 4.738 2.820 4.875 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.226 0.094 6.011 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.162 0.159 4.531 1.00 0.00 H new ATOM 0 HG SER A 36 5.830 1.958 6.614 1.00 0.00 H new ATOM 518 N CYS A 37 4.295 1.639 2.563 1.00 0.00 N ATOM 519 CA CYS A 37 3.833 1.399 1.201 1.00 0.00 C ATOM 520 C CYS A 37 3.431 -0.060 1.010 1.00 0.00 C ATOM 521 O CYS A 37 2.566 -0.374 0.193 1.00 0.00 O ATOM 522 CB CYS A 37 4.925 1.773 0.196 1.00 0.00 C ATOM 523 SG CYS A 37 5.731 3.372 0.535 1.00 0.00 S ATOM 0 H CYS A 37 5.306 1.742 2.654 1.00 0.00 H new ATOM 0 HA CYS A 37 2.957 2.024 1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.683 0.990 0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.490 1.802 -0.803 1.00 0.00 H new ATOM 528 N GLU A 38 4.064 -0.948 1.770 1.00 0.00 N ATOM 529 CA GLU A 38 3.772 -2.374 1.683 1.00 0.00 C ATOM 530 C GLU A 38 2.335 -2.662 2.105 1.00 0.00 C ATOM 531 O GLU A 38 1.808 -2.031 3.021 1.00 0.00 O ATOM 532 CB GLU A 38 4.742 -3.169 2.560 1.00 0.00 C ATOM 533 CG GLU A 38 6.197 -3.016 2.150 1.00 0.00 C ATOM 534 CD GLU A 38 7.142 -3.033 3.335 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.321 -4.112 3.937 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.704 -1.966 3.662 1.00 0.00 O ATOM 0 H GLU A 38 4.782 -0.705 2.453 1.00 0.00 H new ATOM 0 HA GLU A 38 3.895 -2.682 0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.629 -2.848 3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.472 -4.224 2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.464 -3.821 1.465 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.320 -2.080 1.605 1.00 0.00 H new ATOM 543 N CYS A 39 1.706 -3.619 1.431 1.00 0.00 N ATOM 544 CA CYS A 39 0.330 -3.991 1.736 1.00 0.00 C ATOM 545 C CYS A 39 0.287 -5.181 2.692 1.00 0.00 C ATOM 546 O CYS A 39 1.167 -6.041 2.666 1.00 0.00 O ATOM 547 CB CYS A 39 -0.427 -4.328 0.450 1.00 0.00 C ATOM 548 SG CYS A 39 -0.354 -3.022 -0.819 1.00 0.00 S ATOM 0 H CYS A 39 2.128 -4.151 0.670 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.151 -3.141 2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.020 -5.249 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.471 -4.523 0.696 1.00 0.00 H new ATOM 553 N PRO A 40 -0.743 -5.246 3.554 1.00 0.00 N ATOM 554 CA PRO A 40 -0.896 -6.338 4.521 1.00 0.00 C ATOM 555 C PRO A 40 -1.268 -7.656 3.851 1.00 0.00 C ATOM 556 O PRO A 40 -1.905 -7.671 2.798 1.00 0.00 O ATOM 557 CB PRO A 40 -2.033 -5.857 5.423 1.00 0.00 C ATOM 558 CG PRO A 40 -2.826 -4.930 4.569 1.00 0.00 C ATOM 559 CD PRO A 40 -1.838 -4.262 3.653 1.00 0.00 C ATOM 0 HA PRO A 40 0.032 -6.542 5.055 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.641 -6.691 5.773 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.649 -5.350 6.308 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.580 -5.473 4.000 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.353 -4.195 5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.275 -4.048 2.678 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.490 -3.313 4.061 1.00 0.00 H new ATOM 567 N SER A 41 -0.867 -8.762 4.469 1.00 0.00 N ATOM 568 CA SER A 41 -1.159 -10.087 3.933 1.00 0.00 C ATOM 569 C SER A 41 -2.663 -10.339 3.897 1.00 0.00 C ATOM 570 O SER A 41 -3.163 -11.050 3.025 1.00 0.00 O ATOM 571 CB SER A 41 -0.469 -11.163 4.772 1.00 0.00 C ATOM 572 OG SER A 41 0.877 -11.341 4.367 1.00 0.00 O ATOM 0 H SER A 41 -0.339 -8.767 5.342 1.00 0.00 H new ATOM 0 HA SER A 41 -0.777 -10.132 2.913 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.501 -10.884 5.825 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.009 -12.105 4.676 1.00 0.00 H new ATOM 0 HG SER A 41 1.296 -12.033 4.920 1.00 0.00 H new ATOM 578 N TYR A 42 -3.379 -9.753 4.851 1.00 0.00 N ATOM 579 CA TYR A 42 -4.826 -9.915 4.928 1.00 0.00 C ATOM 580 C TYR A 42 -5.542 -8.646 4.471 1.00 0.00 C ATOM 581 O TYR A 42 -4.977 -7.553 4.520 1.00 0.00 O ATOM 582 CB TYR A 42 -5.246 -10.263 6.357 1.00 0.00 C ATOM 583 CG TYR A 42 -4.681 -9.326 7.401 1.00 0.00 C ATOM 584 CD1 TYR A 42 -5.289 -8.106 7.668 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.539 -9.661 8.118 1.00 0.00 C ATOM 586 CE1 TYR A 42 -4.776 -7.246 8.620 1.00 0.00 C ATOM 587 CE2 TYR A 42 -3.020 -8.807 9.072 1.00 0.00 C ATOM 588 CZ TYR A 42 -3.641 -7.601 9.319 1.00 0.00 C ATOM 589 OH TYR A 42 -3.127 -6.748 10.269 1.00 0.00 O ATOM 0 H TYR A 42 -2.981 -9.162 5.581 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.110 -10.731 4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.334 -10.250 6.420 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.926 -11.280 6.583 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -6.178 -7.825 7.122 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.049 -10.604 7.926 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -5.261 -6.301 8.816 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.132 -9.083 9.622 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.327 -7.148 10.670 1.00 0.00 H new ATOM 599 N PRO A 43 -6.801 -8.775 4.018 1.00 0.00 N ATOM 600 CA PRO A 43 -7.593 -7.632 3.551 1.00 0.00 C ATOM 601 C PRO A 43 -7.994 -6.701 4.691 1.00 0.00 C ATOM 602 O PRO A 43 -8.204 -5.506 4.484 1.00 0.00 O ATOM 603 CB PRO A 43 -8.831 -8.285 2.933 1.00 0.00 C ATOM 604 CG PRO A 43 -8.955 -9.596 3.630 1.00 0.00 C ATOM 605 CD PRO A 43 -7.550 -10.042 3.926 1.00 0.00 C ATOM 0 HA PRO A 43 -7.034 -7.006 2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.719 -7.671 3.083 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.713 -8.418 1.858 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.534 -9.497 4.548 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.472 -10.323 3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.496 -10.609 4.855 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.158 -10.684 3.137 1.00 0.00 H new ATOM 613 N GLY A 44 -8.099 -7.257 5.893 1.00 0.00 N ATOM 614 CA GLY A 44 -8.474 -6.462 7.047 1.00 0.00 C ATOM 615 C GLY A 44 -9.493 -7.161 7.926 1.00 0.00 C ATOM 616 O GLY A 44 -10.625 -7.393 7.453 1.00 0.00 O ATOM 617 OXT GLY A 44 -9.158 -7.476 9.087 1.00 0.00 O ATOM 0 H GLY A 44 -7.931 -8.244 6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.584 -6.238 7.635 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.882 -5.509 6.711 1.00 0.00 H new