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 Set 1.1: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 SER OG : rot 37:sc= 0.0147 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0186 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.04 K(o=-2,f=-4.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 84:sc= 0.895 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0.188 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -9:sc= 0.943 USER MOD Single : A 30 HIS : no HE2:sc= -5.2 X(o=-5.2,f=-5.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0663 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -48:sc= 0.734 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.198 6.779 1.163 1.00 0.00 N ATOM 43 CA CYS A 4 10.537 6.608 -0.128 1.00 0.00 C ATOM 44 C CYS A 4 10.076 5.167 -0.322 1.00 0.00 C ATOM 45 O CYS A 4 8.902 4.850 -0.132 1.00 0.00 O ATOM 46 CB CYS A 4 11.473 7.020 -1.267 1.00 0.00 C ATOM 47 SG CYS A 4 11.695 8.821 -1.432 1.00 0.00 S ATOM 0 HA CYS A 4 9.658 7.252 -0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.447 6.558 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.082 6.625 -2.205 1.00 0.00 H new ATOM 52 N THR A 5 11.007 4.300 -0.701 1.00 0.00 N ATOM 53 CA THR A 5 10.700 2.891 -0.922 1.00 0.00 C ATOM 54 C THR A 5 9.736 2.721 -2.093 1.00 0.00 C ATOM 55 O THR A 5 9.051 3.665 -2.487 1.00 0.00 O ATOM 56 CB THR A 5 10.100 2.271 0.341 1.00 0.00 C ATOM 57 OG1 THR A 5 10.699 2.819 1.502 1.00 0.00 O ATOM 58 CG2 THR A 5 10.265 0.768 0.406 1.00 0.00 C ATOM 0 H THR A 5 11.983 4.548 -0.862 1.00 0.00 H new ATOM 0 HA THR A 5 11.631 2.377 -1.162 1.00 0.00 H new ATOM 0 HB THR A 5 9.036 2.502 0.299 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.301 2.411 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.818 0.392 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.771 0.310 -0.451 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.326 0.517 0.390 1.00 0.00 H new ATOM 66 N THR A 6 9.690 1.513 -2.645 1.00 0.00 N ATOM 67 CA THR A 6 8.811 1.220 -3.771 1.00 0.00 C ATOM 68 C THR A 6 7.770 0.171 -3.390 1.00 0.00 C ATOM 69 O THR A 6 8.066 -0.775 -2.661 1.00 0.00 O ATOM 70 CB THR A 6 9.627 0.732 -4.969 1.00 0.00 C ATOM 71 OG1 THR A 6 10.774 0.022 -4.538 1.00 0.00 O ATOM 72 CG2 THR A 6 10.095 1.854 -5.870 1.00 0.00 C ATOM 0 H THR A 6 10.251 0.721 -2.331 1.00 0.00 H new ATOM 0 HA THR A 6 8.293 2.139 -4.043 1.00 0.00 H new ATOM 0 HB THR A 6 8.953 0.089 -5.535 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.282 -0.283 -5.318 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.668 1.440 -6.700 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.231 2.393 -6.259 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.724 2.539 -5.301 1.00 0.00 H new ATOM 80 N GLY A 7 6.551 0.347 -3.890 1.00 0.00 N ATOM 81 CA GLY A 7 5.485 -0.591 -3.592 1.00 0.00 C ATOM 82 C GLY A 7 4.109 -0.007 -3.853 1.00 0.00 C ATOM 83 O GLY A 7 3.966 1.207 -3.993 1.00 0.00 O ATOM 0 H GLY A 7 6.283 1.122 -4.496 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.616 -1.489 -4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.555 -0.896 -2.548 1.00 0.00 H new ATOM 87 N PRO A 8 3.068 -0.855 -3.929 1.00 0.00 N ATOM 88 CA PRO A 8 1.693 -0.408 -4.180 1.00 0.00 C ATOM 89 C PRO A 8 1.131 0.419 -3.025 1.00 0.00 C ATOM 90 O PRO A 8 0.161 0.024 -2.378 1.00 0.00 O ATOM 91 CB PRO A 8 0.902 -1.717 -4.337 1.00 0.00 C ATOM 92 CG PRO A 8 1.929 -2.784 -4.522 1.00 0.00 C ATOM 93 CD PRO A 8 3.146 -2.315 -3.783 1.00 0.00 C ATOM 0 HA PRO A 8 1.635 0.242 -5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.288 -1.912 -3.458 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.228 -1.668 -5.192 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.577 -3.738 -4.129 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.148 -2.936 -5.579 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.127 -2.619 -2.736 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.062 -2.717 -4.215 1.00 0.00 H new ATOM 101 N CYS A 9 1.747 1.570 -2.773 1.00 0.00 N ATOM 102 CA CYS A 9 1.307 2.452 -1.697 1.00 0.00 C ATOM 103 C CYS A 9 2.133 3.735 -1.674 1.00 0.00 C ATOM 104 O CYS A 9 2.438 4.270 -0.608 1.00 0.00 O ATOM 105 CB CYS A 9 1.413 1.738 -0.348 1.00 0.00 C ATOM 106 SG CYS A 9 0.374 2.463 0.961 1.00 0.00 S ATOM 0 H CYS A 9 2.551 1.913 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 9 0.265 2.715 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.135 0.692 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.453 1.753 -0.022 1.00 0.00 H new ATOM 111 N CYS A 10 2.490 4.224 -2.858 1.00 0.00 N ATOM 112 CA CYS A 10 3.280 5.445 -2.976 1.00 0.00 C ATOM 113 C CYS A 10 3.496 5.811 -4.440 1.00 0.00 C ATOM 114 O CYS A 10 3.845 4.958 -5.257 1.00 0.00 O ATOM 115 CB CYS A 10 4.630 5.275 -2.277 1.00 0.00 C ATOM 116 SG CYS A 10 5.473 3.705 -2.657 1.00 0.00 S ATOM 0 H CYS A 10 2.245 3.793 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 10 2.729 6.253 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.281 6.102 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.480 5.343 -1.199 1.00 0.00 H new ATOM 121 N ARG A 11 3.286 7.082 -4.767 1.00 0.00 N ATOM 122 CA ARG A 11 3.459 7.556 -6.135 1.00 0.00 C ATOM 123 C ARG A 11 4.891 7.327 -6.614 1.00 0.00 C ATOM 124 O ARG A 11 5.161 6.389 -7.363 1.00 0.00 O ATOM 125 CB ARG A 11 3.098 9.042 -6.232 1.00 0.00 C ATOM 126 CG ARG A 11 3.265 9.622 -7.628 1.00 0.00 C ATOM 127 CD ARG A 11 3.770 11.055 -7.579 1.00 0.00 C ATOM 128 NE ARG A 11 4.686 11.350 -8.678 1.00 0.00 N ATOM 129 CZ ARG A 11 5.403 12.469 -8.765 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.313 13.398 -7.822 1.00 0.00 N ATOM 131 NH2 ARG A 11 6.213 12.658 -9.798 1.00 0.00 N ATOM 0 H ARG A 11 2.996 7.801 -4.104 1.00 0.00 H new ATOM 0 HA ARG A 11 2.789 6.988 -6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.064 9.177 -5.913 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.722 9.604 -5.537 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.963 9.008 -8.197 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.311 9.589 -8.153 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.923 11.740 -7.619 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.275 11.229 -6.629 1.00 0.00 H new ATOM 0 HE ARG A 11 4.782 10.659 -9.422 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.692 13.257 -7.025 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.865 14.253 -7.894 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.287 11.947 -10.525 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.762 13.515 -9.865 1.00 0.00 H new ATOM 145 N GLN A 12 5.805 8.189 -6.177 1.00 0.00 N ATOM 146 CA GLN A 12 7.207 8.075 -6.564 1.00 0.00 C ATOM 147 C GLN A 12 8.136 8.244 -5.361 1.00 0.00 C ATOM 148 O GLN A 12 9.356 8.293 -5.514 1.00 0.00 O ATOM 149 CB GLN A 12 7.546 9.116 -7.632 1.00 0.00 C ATOM 150 CG GLN A 12 8.440 8.584 -8.740 1.00 0.00 C ATOM 151 CD GLN A 12 9.761 8.052 -8.217 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.813 6.994 -7.591 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.837 8.786 -8.473 1.00 0.00 N ATOM 0 H GLN A 12 5.600 8.972 -5.556 1.00 0.00 H new ATOM 0 HA GLN A 12 7.359 7.075 -6.971 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.620 9.488 -8.071 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.037 9.965 -7.157 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.918 7.790 -9.273 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.632 9.379 -9.460 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.747 9.657 -8.996 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.753 8.479 -8.147 1.00 0.00 H new ATOM 162 N CYS A 13 7.556 8.334 -4.164 1.00 0.00 N ATOM 163 CA CYS A 13 8.339 8.497 -2.943 1.00 0.00 C ATOM 164 C CYS A 13 7.425 8.693 -1.737 1.00 0.00 C ATOM 165 O CYS A 13 7.695 8.182 -0.650 1.00 0.00 O ATOM 166 CB CYS A 13 9.294 9.688 -3.073 1.00 0.00 C ATOM 167 SG CYS A 13 11.039 9.219 -3.311 1.00 0.00 S ATOM 0 H CYS A 13 6.548 8.297 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 13 8.924 7.590 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.977 10.305 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.213 10.304 -2.178 1.00 0.00 H new ATOM 172 N LYS A 14 6.343 9.438 -1.937 1.00 0.00 N ATOM 173 CA LYS A 14 5.389 9.704 -0.867 1.00 0.00 C ATOM 174 C LYS A 14 4.512 8.485 -0.602 1.00 0.00 C ATOM 175 O LYS A 14 4.024 7.843 -1.533 1.00 0.00 O ATOM 176 CB LYS A 14 4.514 10.908 -1.224 1.00 0.00 C ATOM 177 CG LYS A 14 3.901 11.594 -0.014 1.00 0.00 C ATOM 178 CD LYS A 14 2.505 11.067 0.278 1.00 0.00 C ATOM 179 CE LYS A 14 1.434 11.987 -0.285 1.00 0.00 C ATOM 180 NZ LYS A 14 1.005 11.572 -1.649 1.00 0.00 N ATOM 0 H LYS A 14 6.105 9.868 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 14 5.952 9.927 0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.114 11.631 -1.776 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.715 10.581 -1.890 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.539 11.438 0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.856 12.669 -0.188 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.393 10.071 -0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.371 10.967 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.571 11.990 0.381 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.814 13.008 -0.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.274 12.225 -1.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.822 11.593 -2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.618 10.607 -1.613 1.00 0.00 H new ATOM 194 N LEU A 15 4.316 8.171 0.674 1.00 0.00 N ATOM 195 CA LEU A 15 3.497 7.030 1.066 1.00 0.00 C ATOM 196 C LEU A 15 2.013 7.369 0.976 1.00 0.00 C ATOM 197 O LEU A 15 1.580 8.429 1.429 1.00 0.00 O ATOM 198 CB LEU A 15 3.850 6.589 2.489 1.00 0.00 C ATOM 199 CG LEU A 15 3.961 5.076 2.689 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.597 4.416 2.554 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.946 4.479 1.695 1.00 0.00 C ATOM 0 H LEU A 15 4.714 8.692 1.456 1.00 0.00 H new ATOM 0 HA LEU A 15 3.704 6.210 0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.798 7.048 2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.093 6.976 3.171 1.00 0.00 H new ATOM 0 HG LEU A 15 4.332 4.888 3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.697 3.340 2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.920 4.822 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.195 4.612 1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.013 3.402 1.851 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.604 4.678 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.928 4.929 1.841 1.00 0.00 H new ATOM 213 N LYS A 16 1.237 6.463 0.390 1.00 0.00 N ATOM 214 CA LYS A 16 -0.199 6.668 0.242 1.00 0.00 C ATOM 215 C LYS A 16 -0.869 6.836 1.604 1.00 0.00 C ATOM 216 O LYS A 16 -0.338 6.397 2.625 1.00 0.00 O ATOM 217 CB LYS A 16 -0.828 5.493 -0.511 1.00 0.00 C ATOM 218 CG LYS A 16 -1.137 5.799 -1.967 1.00 0.00 C ATOM 219 CD LYS A 16 -1.750 4.600 -2.671 1.00 0.00 C ATOM 220 CE LYS A 16 -1.250 4.478 -4.102 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.093 5.254 -5.053 1.00 0.00 N ATOM 0 H LYS A 16 1.578 5.580 0.010 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.354 7.582 -0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.153 4.639 -0.463 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.749 5.200 -0.007 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.822 6.645 -2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.222 6.094 -2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.507 3.691 -2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.836 4.693 -2.671 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.220 4.831 -4.158 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.243 3.428 -4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.719 5.145 -6.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.070 4.900 -5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.079 6.260 -4.788 1.00 0.00 H new ATOM 235 N PRO A 17 -2.049 7.478 1.637 1.00 0.00 N ATOM 236 CA PRO A 17 -2.791 7.704 2.883 1.00 0.00 C ATOM 237 C PRO A 17 -3.051 6.410 3.646 1.00 0.00 C ATOM 238 O PRO A 17 -3.298 5.363 3.047 1.00 0.00 O ATOM 239 CB PRO A 17 -4.112 8.317 2.410 1.00 0.00 C ATOM 240 CG PRO A 17 -3.805 8.912 1.080 1.00 0.00 C ATOM 241 CD PRO A 17 -2.751 8.033 0.466 1.00 0.00 C ATOM 0 HA PRO A 17 -2.236 8.338 3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.893 7.561 2.333 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.469 9.074 3.108 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.696 8.948 0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.447 9.936 1.184 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.190 7.248 -0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.077 8.601 -0.175 1.00 0.00 H new ATOM 249 N ALA A 18 -2.994 6.489 4.971 1.00 0.00 N ATOM 250 CA ALA A 18 -3.226 5.325 5.816 1.00 0.00 C ATOM 251 C ALA A 18 -4.665 4.837 5.691 1.00 0.00 C ATOM 252 O ALA A 18 -5.585 5.435 6.251 1.00 0.00 O ATOM 253 CB ALA A 18 -2.901 5.652 7.266 1.00 0.00 C ATOM 0 H ALA A 18 -2.789 7.347 5.482 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.567 4.524 5.480 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.079 4.773 7.886 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.855 5.947 7.347 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.536 6.470 7.606 1.00 0.00 H new ATOM 259 N GLY A 19 -4.853 3.748 4.953 1.00 0.00 N ATOM 260 CA GLY A 19 -6.184 3.198 4.767 1.00 0.00 C ATOM 261 C GLY A 19 -6.614 3.199 3.313 1.00 0.00 C ATOM 262 O GLY A 19 -7.798 3.343 3.009 1.00 0.00 O ATOM 0 H GLY A 19 -4.108 3.236 4.480 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.209 2.178 5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.898 3.776 5.354 1.00 0.00 H new ATOM 266 N THR A 20 -5.650 3.037 2.412 1.00 0.00 N ATOM 267 CA THR A 20 -5.934 3.017 0.982 1.00 0.00 C ATOM 268 C THR A 20 -5.793 1.606 0.424 1.00 0.00 C ATOM 269 O THR A 20 -4.904 0.855 0.825 1.00 0.00 O ATOM 270 CB THR A 20 -4.994 3.969 0.241 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.054 5.269 0.799 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.306 4.088 -1.236 1.00 0.00 C ATOM 0 H THR A 20 -4.665 2.918 2.648 1.00 0.00 H new ATOM 0 HA THR A 20 -6.962 3.347 0.834 1.00 0.00 H new ATOM 0 HB THR A 20 -3.999 3.538 0.353 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.457 5.320 1.575 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.603 4.778 -1.702 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.219 3.109 -1.706 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.321 4.463 -1.364 1.00 0.00 H new ATOM 280 N THR A 21 -6.677 1.249 -0.501 1.00 0.00 N ATOM 281 CA THR A 21 -6.649 -0.075 -1.111 1.00 0.00 C ATOM 282 C THR A 21 -5.437 -0.231 -2.023 1.00 0.00 C ATOM 283 O THR A 21 -5.151 0.636 -2.848 1.00 0.00 O ATOM 284 CB THR A 21 -7.937 -0.328 -1.901 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.714 0.854 -1.992 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.806 -1.404 -1.289 1.00 0.00 C ATOM 0 H THR A 21 -7.421 1.857 -0.844 1.00 0.00 H new ATOM 0 HA THR A 21 -6.574 -0.812 -0.311 1.00 0.00 H new ATOM 0 HB THR A 21 -7.612 -0.659 -2.887 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.531 0.670 -2.502 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.703 -1.536 -1.895 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.252 -2.342 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.091 -1.111 -0.279 1.00 0.00 H new ATOM 294 N CYS A 22 -4.727 -1.344 -1.867 1.00 0.00 N ATOM 295 CA CYS A 22 -3.544 -1.618 -2.675 1.00 0.00 C ATOM 296 C CYS A 22 -3.704 -2.922 -3.448 1.00 0.00 C ATOM 297 O CYS A 22 -3.353 -3.004 -4.626 1.00 0.00 O ATOM 298 CB CYS A 22 -2.294 -1.682 -1.793 1.00 0.00 C ATOM 299 SG CYS A 22 -2.552 -2.496 -0.182 1.00 0.00 S ATOM 0 H CYS A 22 -4.951 -2.071 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.430 -0.803 -3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.510 -2.212 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.933 -0.668 -1.621 1.00 0.00 H new ATOM 304 N TRP A 23 -4.235 -3.941 -2.780 1.00 0.00 N ATOM 305 CA TRP A 23 -4.441 -5.241 -3.406 1.00 0.00 C ATOM 306 C TRP A 23 -5.877 -5.385 -3.900 1.00 0.00 C ATOM 307 O TRP A 23 -6.827 -5.143 -3.155 1.00 0.00 O ATOM 308 CB TRP A 23 -4.113 -6.364 -2.421 1.00 0.00 C ATOM 309 CG TRP A 23 -3.466 -7.552 -3.066 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.675 -7.551 -4.179 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.555 -8.915 -2.638 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.267 -8.830 -4.468 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.794 -9.686 -3.537 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.204 -9.560 -1.580 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.665 -11.067 -3.410 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -4.075 -10.930 -1.456 1.00 0.00 C ATOM 317 CH2 TRP A 23 -3.311 -11.671 -2.366 1.00 0.00 C ATOM 0 H TRP A 23 -4.530 -3.891 -1.805 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.772 -5.313 -4.263 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.452 -5.976 -1.646 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.031 -6.683 -1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.409 -6.673 -4.749 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.669 -9.099 -5.249 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.795 -8.997 -0.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.076 -11.641 -4.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.572 -11.438 -0.643 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.230 -12.741 -2.241 1.00 0.00 H new ATOM 328 N LYS A 24 -6.028 -5.780 -5.160 1.00 0.00 N ATOM 329 CA LYS A 24 -7.348 -5.955 -5.753 1.00 0.00 C ATOM 330 C LYS A 24 -7.415 -7.250 -6.557 1.00 0.00 C ATOM 331 O LYS A 24 -7.952 -7.278 -7.665 1.00 0.00 O ATOM 332 CB LYS A 24 -7.690 -4.763 -6.649 1.00 0.00 C ATOM 333 CG LYS A 24 -8.281 -3.584 -5.895 1.00 0.00 C ATOM 334 CD LYS A 24 -9.777 -3.753 -5.681 1.00 0.00 C ATOM 335 CE LYS A 24 -10.426 -2.453 -5.235 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.607 -2.693 -4.360 1.00 0.00 N ATOM 0 H LYS A 24 -5.252 -5.985 -5.790 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.078 -6.013 -4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.787 -4.437 -7.166 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.397 -5.085 -7.414 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.784 -3.481 -4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.093 -2.665 -6.450 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.242 -4.094 -6.606 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.954 -4.525 -4.932 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.695 -1.847 -4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.733 -1.882 -6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.021 -1.782 -4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.316 -3.249 -4.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.310 -3.216 -3.512 1.00 0.00 H new ATOM 350 N THR A 25 -6.867 -8.320 -5.992 1.00 0.00 N ATOM 351 CA THR A 25 -6.864 -9.619 -6.655 1.00 0.00 C ATOM 352 C THR A 25 -8.287 -10.085 -6.947 1.00 0.00 C ATOM 353 O THR A 25 -9.256 -9.461 -6.514 1.00 0.00 O ATOM 354 CB THR A 25 -6.143 -10.655 -5.791 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.120 -10.044 -5.024 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.511 -11.770 -6.595 1.00 0.00 C ATOM 0 H THR A 25 -6.419 -8.314 -5.076 1.00 0.00 H new ATOM 0 HA THR A 25 -6.334 -9.514 -7.602 1.00 0.00 H new ATOM 0 HB THR A 25 -6.914 -11.084 -5.151 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.479 -10.725 -4.731 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.017 -12.470 -5.921 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.282 -12.294 -7.160 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.778 -11.351 -7.285 1.00 0.00 H new ATOM 364 N SER A 26 -8.404 -11.185 -7.683 1.00 0.00 N ATOM 365 CA SER A 26 -9.708 -11.735 -8.033 1.00 0.00 C ATOM 366 C SER A 26 -10.233 -12.639 -6.921 1.00 0.00 C ATOM 367 O SER A 26 -10.524 -13.814 -7.145 1.00 0.00 O ATOM 368 CB SER A 26 -9.618 -12.517 -9.346 1.00 0.00 C ATOM 369 OG SER A 26 -9.721 -11.651 -10.463 1.00 0.00 O ATOM 0 H SER A 26 -7.612 -11.713 -8.049 1.00 0.00 H new ATOM 0 HA SER A 26 -10.404 -10.906 -8.160 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.672 -13.058 -9.387 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.413 -13.262 -9.385 1.00 0.00 H new ATOM 0 HG SER A 26 -9.659 -12.174 -11.289 1.00 0.00 H new ATOM 375 N VAL A 27 -10.350 -12.081 -5.720 1.00 0.00 N ATOM 376 CA VAL A 27 -10.840 -12.835 -4.573 1.00 0.00 C ATOM 377 C VAL A 27 -11.078 -11.921 -3.375 1.00 0.00 C ATOM 378 O VAL A 27 -12.070 -12.061 -2.660 1.00 0.00 O ATOM 379 CB VAL A 27 -9.855 -13.952 -4.173 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.517 -13.363 -3.750 1.00 0.00 C ATOM 381 CG2 VAL A 27 -10.442 -14.814 -3.064 1.00 0.00 C ATOM 0 H VAL A 27 -10.112 -11.110 -5.517 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.786 -13.288 -4.871 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.686 -14.587 -5.043 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.837 -14.168 -3.472 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.090 -12.797 -4.578 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.664 -12.701 -2.896 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.731 -15.596 -2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.646 -14.194 -2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.370 -15.270 -3.410 1.00 0.00 H new ATOM 391 N SER A 28 -10.160 -10.986 -3.164 1.00 0.00 N ATOM 392 CA SER A 28 -10.266 -10.046 -2.054 1.00 0.00 C ATOM 393 C SER A 28 -9.304 -8.876 -2.236 1.00 0.00 C ATOM 394 O SER A 28 -8.349 -8.959 -3.008 1.00 0.00 O ATOM 395 CB SER A 28 -9.979 -10.755 -0.729 1.00 0.00 C ATOM 396 OG SER A 28 -10.961 -11.739 -0.453 1.00 0.00 O ATOM 0 H SER A 28 -9.333 -10.858 -3.747 1.00 0.00 H new ATOM 0 HA SER A 28 -11.284 -9.656 -2.038 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.994 -11.221 -0.768 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.954 -10.025 0.080 1.00 0.00 H new ATOM 0 HG SER A 28 -11.693 -11.661 -1.100 1.00 0.00 H new ATOM 402 N SER A 29 -9.563 -7.788 -1.519 1.00 0.00 N ATOM 403 CA SER A 29 -8.721 -6.600 -1.600 1.00 0.00 C ATOM 404 C SER A 29 -8.351 -6.100 -0.207 1.00 0.00 C ATOM 405 O SER A 29 -9.213 -5.947 0.658 1.00 0.00 O ATOM 406 CB SER A 29 -9.436 -5.494 -2.378 1.00 0.00 C ATOM 407 OG SER A 29 -10.770 -5.335 -1.930 1.00 0.00 O ATOM 0 H SER A 29 -10.350 -7.704 -0.875 1.00 0.00 H new ATOM 0 HA SER A 29 -7.805 -6.870 -2.125 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.895 -4.555 -2.260 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.432 -5.733 -3.442 1.00 0.00 H new ATOM 0 HG SER A 29 -10.807 -5.464 -0.959 1.00 0.00 H new ATOM 413 N HIS A 30 -7.063 -5.848 0.003 1.00 0.00 N ATOM 414 CA HIS A 30 -6.578 -5.367 1.291 1.00 0.00 C ATOM 415 C HIS A 30 -6.429 -3.849 1.283 1.00 0.00 C ATOM 416 O HIS A 30 -6.803 -3.183 0.317 1.00 0.00 O ATOM 417 CB HIS A 30 -5.238 -6.021 1.632 1.00 0.00 C ATOM 418 CG HIS A 30 -5.279 -7.518 1.618 1.00 0.00 C ATOM 419 ND1 HIS A 30 -4.295 -8.303 2.180 1.00 0.00 N ATOM 420 CD2 HIS A 30 -6.194 -8.375 1.105 1.00 0.00 C ATOM 421 CE1 HIS A 30 -4.602 -9.577 2.013 1.00 0.00 C ATOM 422 NE2 HIS A 30 -5.749 -9.648 1.365 1.00 0.00 N ATOM 0 H HIS A 30 -6.336 -5.969 -0.703 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.310 -5.639 2.051 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.486 -5.680 0.921 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.920 -5.684 2.619 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.460 -7.955 2.651 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.104 -8.107 0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.014 -10.418 2.350 1.00 0.00 H new ATOM 431 N TYR A 31 -5.880 -3.307 2.366 1.00 0.00 N ATOM 432 CA TYR A 31 -5.681 -1.868 2.483 1.00 0.00 C ATOM 433 C TYR A 31 -4.263 -1.550 2.947 1.00 0.00 C ATOM 434 O TYR A 31 -3.499 -2.448 3.302 1.00 0.00 O ATOM 435 CB TYR A 31 -6.695 -1.270 3.460 1.00 0.00 C ATOM 436 CG TYR A 31 -8.095 -1.174 2.896 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.946 -2.272 2.911 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.565 0.013 2.350 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.226 -2.189 2.396 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.844 0.105 1.834 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.670 -0.999 1.860 1.00 0.00 C ATOM 442 OH TYR A 31 -11.944 -0.912 1.347 1.00 0.00 O ATOM 0 H TYR A 31 -5.565 -3.843 3.175 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.830 -1.425 1.498 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.718 -1.878 4.365 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.361 -0.275 3.753 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.602 -3.205 3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.920 0.879 2.328 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.875 -3.052 2.413 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.194 1.036 1.413 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.100 -0.005 1.010 1.00 0.00 H new ATOM 452 N CYS A 32 -3.917 -0.267 2.940 1.00 0.00 N ATOM 453 CA CYS A 32 -2.590 0.170 3.359 1.00 0.00 C ATOM 454 C CYS A 32 -2.657 0.901 4.696 1.00 0.00 C ATOM 455 O CYS A 32 -3.703 1.426 5.076 1.00 0.00 O ATOM 456 CB CYS A 32 -1.972 1.080 2.297 1.00 0.00 C ATOM 457 SG CYS A 32 -0.175 0.865 2.085 1.00 0.00 S ATOM 0 H CYS A 32 -4.537 0.489 2.649 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.963 -0.714 3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.464 0.893 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.174 2.118 2.562 1.00 0.00 H new ATOM 462 N THR A 33 -1.533 0.933 5.404 1.00 0.00 N ATOM 463 CA THR A 33 -1.465 1.602 6.699 1.00 0.00 C ATOM 464 C THR A 33 -0.585 2.849 6.631 1.00 0.00 C ATOM 465 O THR A 33 -0.151 3.368 7.660 1.00 0.00 O ATOM 466 CB THR A 33 -0.926 0.644 7.764 1.00 0.00 C ATOM 467 OG1 THR A 33 0.478 0.503 7.647 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.534 -0.740 7.688 1.00 0.00 C ATOM 0 H THR A 33 -0.658 0.504 5.104 1.00 0.00 H new ATOM 0 HA THR A 33 -2.475 1.909 6.970 1.00 0.00 H new ATOM 0 HB THR A 33 -1.200 1.091 8.719 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.804 -0.112 8.337 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.108 -1.368 8.471 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.613 -0.671 7.825 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.319 -1.179 6.714 1.00 0.00 H new ATOM 476 N GLY A 34 -0.325 3.327 5.416 1.00 0.00 N ATOM 477 CA GLY A 34 0.501 4.510 5.242 1.00 0.00 C ATOM 478 C GLY A 34 1.809 4.431 6.009 1.00 0.00 C ATOM 479 O GLY A 34 2.311 5.444 6.497 1.00 0.00 O ATOM 0 H GLY A 34 -0.672 2.916 4.549 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.714 4.646 4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.055 5.388 5.571 1.00 0.00 H new ATOM 483 N ARG A 35 2.359 3.226 6.119 1.00 0.00 N ATOM 484 CA ARG A 35 3.614 3.022 6.835 1.00 0.00 C ATOM 485 C ARG A 35 4.709 2.532 5.894 1.00 0.00 C ATOM 486 O ARG A 35 5.870 2.920 6.021 1.00 0.00 O ATOM 487 CB ARG A 35 3.418 2.019 7.974 1.00 0.00 C ATOM 488 CG ARG A 35 2.662 2.589 9.163 1.00 0.00 C ATOM 489 CD ARG A 35 3.492 3.622 9.908 1.00 0.00 C ATOM 490 NE ARG A 35 2.667 4.698 10.452 1.00 0.00 N ATOM 491 CZ ARG A 35 3.158 5.761 11.084 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.467 5.895 11.254 1.00 0.00 N ATOM 493 NH2 ARG A 35 2.337 6.694 11.548 1.00 0.00 N ATOM 0 H ARG A 35 1.956 2.377 5.722 1.00 0.00 H new ATOM 0 HA ARG A 35 3.923 3.981 7.251 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.879 1.151 7.594 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.394 1.667 8.309 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.733 3.045 8.820 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.388 1.782 9.842 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.034 3.135 10.719 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.238 4.043 9.234 1.00 0.00 H new ATOM 0 HE ARG A 35 1.655 4.630 10.341 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.103 5.181 10.899 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.837 6.712 11.739 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.330 6.596 11.420 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.713 7.509 12.033 1.00 0.00 H new ATOM 507 N SER A 36 4.331 1.676 4.951 1.00 0.00 N ATOM 508 CA SER A 36 5.282 1.132 3.989 1.00 0.00 C ATOM 509 C SER A 36 4.703 1.152 2.578 1.00 0.00 C ATOM 510 O SER A 36 3.485 1.155 2.397 1.00 0.00 O ATOM 511 CB SER A 36 5.666 -0.298 4.375 1.00 0.00 C ATOM 512 OG SER A 36 4.694 -1.227 3.928 1.00 0.00 O ATOM 0 H SER A 36 3.374 1.344 4.832 1.00 0.00 H new ATOM 0 HA SER A 36 6.174 1.758 4.004 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.636 -0.546 3.944 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.771 -0.370 5.458 1.00 0.00 H new ATOM 0 HG SER A 36 4.964 -2.133 4.186 1.00 0.00 H new ATOM 518 N CYS A 37 5.583 1.165 1.583 1.00 0.00 N ATOM 519 CA CYS A 37 5.159 1.184 0.188 1.00 0.00 C ATOM 520 C CYS A 37 4.573 -0.164 -0.221 1.00 0.00 C ATOM 521 O CYS A 37 3.761 -0.244 -1.143 1.00 0.00 O ATOM 522 CB CYS A 37 6.337 1.536 -0.721 1.00 0.00 C ATOM 523 SG CYS A 37 6.561 3.324 -0.987 1.00 0.00 S ATOM 0 H CYS A 37 6.594 1.163 1.717 1.00 0.00 H new ATOM 0 HA CYS A 37 4.386 1.945 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.250 1.126 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.195 1.051 -1.687 1.00 0.00 H new ATOM 528 N GLU A 38 4.992 -1.222 0.468 1.00 0.00 N ATOM 529 CA GLU A 38 4.509 -2.566 0.173 1.00 0.00 C ATOM 530 C GLU A 38 3.106 -2.777 0.733 1.00 0.00 C ATOM 531 O GLU A 38 2.789 -2.315 1.830 1.00 0.00 O ATOM 532 CB GLU A 38 5.464 -3.611 0.751 1.00 0.00 C ATOM 533 CG GLU A 38 5.145 -5.033 0.317 1.00 0.00 C ATOM 534 CD GLU A 38 5.335 -6.040 1.434 1.00 0.00 C ATOM 535 OE1 GLU A 38 4.337 -6.675 1.836 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.480 -6.193 1.907 1.00 0.00 O ATOM 0 H GLU A 38 5.664 -1.174 1.234 1.00 0.00 H new ATOM 0 HA GLU A 38 4.468 -2.680 -0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.482 -3.367 0.448 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.433 -3.557 1.839 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.115 -5.078 -0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.783 -5.304 -0.524 1.00 0.00 H new ATOM 543 N CYS A 39 2.271 -3.477 -0.027 1.00 0.00 N ATOM 544 CA CYS A 39 0.902 -3.752 0.394 1.00 0.00 C ATOM 545 C CYS A 39 0.853 -4.967 1.319 1.00 0.00 C ATOM 546 O CYS A 39 1.484 -5.988 1.046 1.00 0.00 O ATOM 547 CB CYS A 39 0.012 -3.988 -0.828 1.00 0.00 C ATOM 548 SG CYS A 39 -1.731 -4.337 -0.426 1.00 0.00 S ATOM 0 H CYS A 39 2.518 -3.864 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 39 0.532 -2.886 0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.056 -3.109 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.415 -4.823 -1.401 1.00 0.00 H new ATOM 553 N PRO A 40 0.101 -4.875 2.432 1.00 0.00 N ATOM 554 CA PRO A 40 -0.020 -5.976 3.393 1.00 0.00 C ATOM 555 C PRO A 40 -0.834 -7.141 2.841 1.00 0.00 C ATOM 556 O PRO A 40 -1.580 -6.988 1.874 1.00 0.00 O ATOM 557 CB PRO A 40 -0.741 -5.335 4.580 1.00 0.00 C ATOM 558 CG PRO A 40 -1.513 -4.208 3.988 1.00 0.00 C ATOM 559 CD PRO A 40 -0.686 -3.696 2.841 1.00 0.00 C ATOM 0 HA PRO A 40 0.950 -6.403 3.647 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.399 -6.048 5.076 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.033 -4.980 5.329 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.491 -4.543 3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.686 -3.424 4.725 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.312 -3.329 2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.043 -2.870 3.146 1.00 0.00 H new ATOM 567 N SER A 41 -0.686 -8.307 3.463 1.00 0.00 N ATOM 568 CA SER A 41 -1.407 -9.500 3.036 1.00 0.00 C ATOM 569 C SER A 41 -2.324 -10.006 4.145 1.00 0.00 C ATOM 570 O SER A 41 -2.466 -11.213 4.345 1.00 0.00 O ATOM 571 CB SER A 41 -0.423 -10.598 2.630 1.00 0.00 C ATOM 572 OG SER A 41 -1.104 -11.728 2.112 1.00 0.00 O ATOM 0 H SER A 41 -0.072 -8.450 4.265 1.00 0.00 H new ATOM 0 HA SER A 41 -2.020 -9.236 2.174 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.269 -10.212 1.881 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.174 -10.893 3.493 1.00 0.00 H new ATOM 0 HG SER A 41 -1.841 -11.969 2.711 1.00 0.00 H new ATOM 578 N TYR A 42 -2.945 -9.076 4.863 1.00 0.00 N ATOM 579 CA TYR A 42 -3.849 -9.427 5.953 1.00 0.00 C ATOM 580 C TYR A 42 -5.285 -9.030 5.619 1.00 0.00 C ATOM 581 O TYR A 42 -5.715 -7.917 5.921 1.00 0.00 O ATOM 582 CB TYR A 42 -3.407 -8.744 7.248 1.00 0.00 C ATOM 583 CG TYR A 42 -2.282 -9.461 7.959 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.328 -10.835 8.164 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.173 -8.765 8.425 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.301 -11.494 8.813 1.00 0.00 C ATOM 587 CE2 TYR A 42 -0.143 -9.417 9.074 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.211 -10.781 9.266 1.00 0.00 C ATOM 589 OH TYR A 42 0.813 -11.434 9.913 1.00 0.00 O ATOM 0 H TYR A 42 -2.839 -8.073 4.710 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.813 -10.508 6.089 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.092 -7.725 7.022 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.262 -8.671 7.920 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.180 -11.397 7.810 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.116 -7.697 8.277 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.352 -12.562 8.965 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.712 -8.861 9.430 1.00 0.00 H new ATOM 0 HH TYR A 42 1.505 -10.788 10.167 1.00 0.00 H new ATOM 599 N PRO A 43 -6.049 -9.939 4.988 1.00 0.00 N ATOM 600 CA PRO A 43 -7.443 -9.676 4.615 1.00 0.00 C ATOM 601 C PRO A 43 -8.271 -9.165 5.789 1.00 0.00 C ATOM 602 O PRO A 43 -8.321 -9.793 6.846 1.00 0.00 O ATOM 603 CB PRO A 43 -7.953 -11.044 4.157 1.00 0.00 C ATOM 604 CG PRO A 43 -6.734 -11.772 3.708 1.00 0.00 C ATOM 605 CD PRO A 43 -5.616 -11.292 4.591 1.00 0.00 C ATOM 0 HA PRO A 43 -7.521 -8.900 3.853 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.453 -11.572 4.969 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.676 -10.946 3.347 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.868 -12.850 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.520 -11.565 2.660 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.481 -11.941 5.457 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.665 -11.269 4.059 1.00 0.00 H new ATOM 613 N GLY A 44 -8.919 -8.021 5.596 1.00 0.00 N ATOM 614 CA GLY A 44 -9.736 -7.444 6.647 1.00 0.00 C ATOM 615 C GLY A 44 -10.858 -8.366 7.081 1.00 0.00 C ATOM 616 O GLY A 44 -10.729 -8.996 8.152 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.867 -8.458 6.350 1.00 0.00 O ATOM 0 H GLY A 44 -8.893 -7.483 4.730 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.107 -7.213 7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.158 -6.502 6.299 1.00 0.00 H new