USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 23 THR OG1 : rot 44:sc= 1.23 USER MOD Set 1.2: A 46 ASN : amide:sc= -3.33 K(o=-2.1,f=-5.5!) USER MOD Set 2.1: A 21 HIS : no HD1:sc= -0.821 X(o=-1.1,f=-1.5) USER MOD Set 2.2: A 35 GLN : amide:sc= -0.258 K(o=-1.1,f=-1.7) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 6 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.011) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.132) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.541 K(o=0.54,f=-6.1!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= 0.186 F(o=-8.7!,f=0.19) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 71:sc= 0.0133 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 50:sc= 0.63 USER MOD Single : A 47 ASN :FLIP amide:sc= -2.83! C(o=-5.3!,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 2.505 -5.240 -7.808 1.00 0.00 N ATOM 23 CA LYS A 2 3.110 -5.780 -6.599 1.00 0.00 C ATOM 24 C LYS A 2 3.533 -4.647 -5.671 1.00 0.00 C ATOM 25 O LYS A 2 3.634 -3.495 -6.093 1.00 0.00 O ATOM 26 CB LYS A 2 4.331 -6.620 -6.965 1.00 0.00 C ATOM 27 CG LYS A 2 5.473 -5.697 -7.394 1.00 0.00 C ATOM 28 CD LYS A 2 6.124 -6.238 -8.668 1.00 0.00 C ATOM 29 CE LYS A 2 6.956 -7.476 -8.329 1.00 0.00 C ATOM 30 NZ LYS A 2 6.909 -8.435 -9.468 1.00 0.00 N ATOM 0 HA LYS A 2 2.377 -6.404 -6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.639 -7.225 -6.112 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.083 -7.309 -7.772 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.094 -4.690 -7.568 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.214 -5.626 -6.598 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.358 -6.491 -9.401 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.757 -5.474 -9.119 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.987 -7.189 -8.124 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.571 -7.949 -7.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.475 -9.276 -9.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.924 -8.718 -9.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.296 -7.981 -10.320 1.00 0.00 H new ATOM 44 N CYS A 3 3.783 -4.978 -4.406 1.00 0.00 N ATOM 45 CA CYS A 3 4.196 -3.970 -3.437 1.00 0.00 C ATOM 46 C CYS A 3 4.676 -4.620 -2.143 1.00 0.00 C ATOM 47 O CYS A 3 4.788 -5.842 -2.055 1.00 0.00 O ATOM 48 CB CYS A 3 3.032 -3.028 -3.135 1.00 0.00 C ATOM 49 SG CYS A 3 2.967 -1.740 -4.403 1.00 0.00 S ATOM 0 H CYS A 3 3.708 -5.924 -4.033 1.00 0.00 H new ATOM 0 HA CYS A 3 5.022 -3.404 -3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.094 -3.584 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.158 -2.579 -2.150 1.00 0.00 H new ATOM 54 N TYR A 4 4.956 -3.790 -1.142 1.00 0.00 N ATOM 55 CA TYR A 4 5.427 -4.282 0.144 1.00 0.00 C ATOM 56 C TYR A 4 4.255 -4.624 1.050 1.00 0.00 C ATOM 57 O TYR A 4 3.725 -3.764 1.754 1.00 0.00 O ATOM 58 CB TYR A 4 6.303 -3.228 0.819 1.00 0.00 C ATOM 59 CG TYR A 4 7.674 -3.244 0.191 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.572 -4.269 0.504 1.00 0.00 C ATOM 61 CD2 TYR A 4 8.045 -2.236 -0.707 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.843 -4.288 -0.079 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.317 -2.255 -1.291 1.00 0.00 C ATOM 64 CZ TYR A 4 10.216 -3.280 -0.977 1.00 0.00 C ATOM 65 OH TYR A 4 11.471 -3.298 -1.552 1.00 0.00 O ATOM 0 H TYR A 4 4.864 -2.776 -1.199 1.00 0.00 H new ATOM 0 HA TYR A 4 6.013 -5.185 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.853 -2.241 0.712 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.377 -3.430 1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.284 -5.046 1.196 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.351 -1.445 -0.949 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.537 -5.080 0.163 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.604 -1.478 -1.984 1.00 0.00 H new ATOM 0 HH TYR A 4 11.567 -2.528 -2.151 1.00 0.00 H new ATOM 75 N GLN A 5 3.860 -5.884 1.022 1.00 0.00 N ATOM 76 CA GLN A 5 2.746 -6.347 1.843 1.00 0.00 C ATOM 77 C GLN A 5 3.240 -6.816 3.209 1.00 0.00 C ATOM 78 O GLN A 5 2.668 -6.462 4.240 1.00 0.00 O ATOM 79 CB GLN A 5 2.015 -7.491 1.139 1.00 0.00 C ATOM 80 CG GLN A 5 0.549 -7.504 1.574 1.00 0.00 C ATOM 81 CD GLN A 5 -0.163 -8.707 0.967 1.00 0.00 C ATOM 82 OE1 GLN A 5 0.348 -9.329 0.037 1.00 0.00 O ATOM 83 NE2 GLN A 5 -1.321 -9.074 1.444 1.00 0.00 N ATOM 0 H GLN A 5 4.289 -6.606 0.443 1.00 0.00 H new ATOM 0 HA GLN A 5 2.058 -5.514 1.988 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.083 -7.370 0.058 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.486 -8.443 1.383 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.484 -7.543 2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.059 -6.583 1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.742 -8.556 2.215 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.805 -9.879 1.046 1.00 0.00 H new ATOM 92 N HIS A 6 4.304 -7.612 3.210 1.00 0.00 N ATOM 93 CA HIS A 6 4.865 -8.121 4.457 1.00 0.00 C ATOM 94 C HIS A 6 6.330 -7.713 4.589 1.00 0.00 C ATOM 95 O HIS A 6 7.199 -8.553 4.825 1.00 0.00 O ATOM 96 CB HIS A 6 4.752 -9.647 4.497 1.00 0.00 C ATOM 97 CG HIS A 6 3.485 -10.040 5.206 1.00 0.00 C ATOM 98 ND1 HIS A 6 2.582 -10.941 4.662 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.956 -9.665 6.416 1.00 0.00 C ATOM 100 CE1 HIS A 6 1.567 -11.076 5.535 1.00 0.00 C ATOM 101 NE2 HIS A 6 1.745 -10.320 6.621 1.00 0.00 N ATOM 0 H HIS A 6 4.792 -7.917 2.368 1.00 0.00 H new ATOM 0 HA HIS A 6 4.303 -7.695 5.288 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.753 -10.049 3.484 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.615 -10.072 5.010 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.410 -8.968 7.104 1.00 0.00 H new ATOM 0 HE1 HIS A 6 0.713 -11.718 5.377 1.00 0.00 H new ATOM 0 HE2 HIS A 6 1.126 -10.240 7.428 1.00 0.00 H new ATOM 109 N GLY A 7 6.597 -6.421 4.431 1.00 0.00 N ATOM 110 CA GLY A 7 7.962 -5.917 4.533 1.00 0.00 C ATOM 111 C GLY A 7 8.758 -6.264 3.281 1.00 0.00 C ATOM 112 O GLY A 7 9.878 -5.788 3.093 1.00 0.00 O ATOM 0 H GLY A 7 5.894 -5.709 4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.947 -4.836 4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.449 -6.345 5.410 1.00 0.00 H new ATOM 116 N LYS A 8 8.170 -7.095 2.427 1.00 0.00 N ATOM 117 CA LYS A 8 8.831 -7.500 1.193 1.00 0.00 C ATOM 118 C LYS A 8 7.908 -7.289 -0.001 1.00 0.00 C ATOM 119 O LYS A 8 6.685 -7.331 0.132 1.00 0.00 O ATOM 120 CB LYS A 8 9.237 -8.972 1.276 1.00 0.00 C ATOM 121 CG LYS A 8 9.350 -9.382 2.746 1.00 0.00 C ATOM 122 CD LYS A 8 10.194 -10.654 2.875 1.00 0.00 C ATOM 123 CE LYS A 8 11.015 -10.587 4.163 1.00 0.00 C ATOM 124 NZ LYS A 8 10.095 -10.527 5.334 1.00 0.00 N ATOM 0 H LYS A 8 7.244 -7.499 2.565 1.00 0.00 H new ATOM 0 HA LYS A 8 9.722 -6.887 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.500 -9.594 0.768 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.189 -9.128 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.803 -8.576 3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.357 -9.552 3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.549 -11.533 2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.855 -10.755 2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.663 -11.460 4.240 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.662 -9.710 4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.629 -10.719 6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.668 -9.581 5.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.345 -11.239 5.223 1.00 0.00 H new ATOM 138 N VAL A 9 8.501 -7.060 -1.167 1.00 0.00 N ATOM 139 CA VAL A 9 7.721 -6.840 -2.378 1.00 0.00 C ATOM 140 C VAL A 9 7.063 -8.137 -2.839 1.00 0.00 C ATOM 141 O VAL A 9 7.721 -9.015 -3.397 1.00 0.00 O ATOM 142 CB VAL A 9 8.620 -6.298 -3.490 1.00 0.00 C ATOM 143 CG1 VAL A 9 7.774 -5.999 -4.729 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.295 -5.010 -3.013 1.00 0.00 C ATOM 0 H VAL A 9 9.512 -7.022 -1.299 1.00 0.00 H new ATOM 0 HA VAL A 9 6.942 -6.112 -2.155 1.00 0.00 H new ATOM 0 HB VAL A 9 9.380 -7.039 -3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.414 -5.613 -5.522 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.289 -6.914 -5.068 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.015 -5.257 -4.481 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.937 -4.621 -3.804 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.534 -4.270 -2.767 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.896 -5.220 -2.128 1.00 0.00 H new ATOM 154 N VAL A 10 5.760 -8.250 -2.601 1.00 0.00 N ATOM 155 CA VAL A 10 5.023 -9.446 -2.998 1.00 0.00 C ATOM 156 C VAL A 10 3.755 -9.066 -3.756 1.00 0.00 C ATOM 157 O VAL A 10 3.114 -8.061 -3.448 1.00 0.00 O ATOM 158 CB VAL A 10 4.651 -10.265 -1.761 1.00 0.00 C ATOM 159 CG1 VAL A 10 5.863 -11.076 -1.301 1.00 0.00 C ATOM 160 CG2 VAL A 10 4.214 -9.320 -0.639 1.00 0.00 C ATOM 0 H VAL A 10 5.197 -7.536 -2.140 1.00 0.00 H new ATOM 0 HA VAL A 10 5.660 -10.042 -3.651 1.00 0.00 H new ATOM 0 HB VAL A 10 3.834 -10.943 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.597 -11.659 -0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.176 -11.748 -2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.681 -10.399 -1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.948 -9.902 0.244 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.032 -8.643 -0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.350 -8.742 -0.966 1.00 0.00 H new ATOM 170 N THR A 11 3.399 -9.876 -4.748 1.00 0.00 N ATOM 171 CA THR A 11 2.204 -9.613 -5.541 1.00 0.00 C ATOM 172 C THR A 11 0.948 -9.800 -4.696 1.00 0.00 C ATOM 173 O THR A 11 0.631 -10.914 -4.280 1.00 0.00 O ATOM 174 CB THR A 11 2.156 -10.556 -6.745 1.00 0.00 C ATOM 175 OG1 THR A 11 3.293 -10.332 -7.567 1.00 0.00 O ATOM 176 CG2 THR A 11 0.882 -10.292 -7.549 1.00 0.00 C ATOM 0 H THR A 11 3.916 -10.712 -5.020 1.00 0.00 H new ATOM 0 HA THR A 11 2.244 -8.581 -5.890 1.00 0.00 H new ATOM 0 HB THR A 11 2.157 -11.589 -6.399 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.264 -10.937 -8.338 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.847 -10.964 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.011 -10.465 -6.917 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.879 -9.259 -7.897 1.00 0.00 H new ATOM 184 N CYS A 12 0.237 -8.706 -4.449 1.00 0.00 N ATOM 185 CA CYS A 12 -0.983 -8.763 -3.654 1.00 0.00 C ATOM 186 C CYS A 12 -2.044 -9.594 -4.367 1.00 0.00 C ATOM 187 O CYS A 12 -1.793 -10.153 -5.434 1.00 0.00 O ATOM 188 CB CYS A 12 -1.514 -7.350 -3.413 1.00 0.00 C ATOM 189 SG CYS A 12 -0.137 -6.253 -2.996 1.00 0.00 S ATOM 0 H CYS A 12 0.482 -7.775 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.752 -9.231 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.027 -6.986 -4.303 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.245 -7.357 -2.605 1.00 0.00 H new ATOM 194 N HIS A 13 -3.230 -9.672 -3.772 1.00 0.00 N ATOM 195 CA HIS A 13 -4.317 -10.439 -4.367 1.00 0.00 C ATOM 196 C HIS A 13 -4.787 -9.785 -5.662 1.00 0.00 C ATOM 197 O HIS A 13 -4.524 -8.607 -5.905 1.00 0.00 O ATOM 198 CB HIS A 13 -5.489 -10.539 -3.389 1.00 0.00 C ATOM 199 CG HIS A 13 -6.211 -11.841 -3.601 1.00 0.00 C ATOM 200 ND1 HIS A 13 -7.479 -11.902 -4.159 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.855 -13.141 -3.335 1.00 0.00 C ATOM 202 CE1 HIS A 13 -7.837 -13.199 -4.210 1.00 0.00 C ATOM 203 NE2 HIS A 13 -6.884 -13.996 -3.721 1.00 0.00 N ATOM 0 H HIS A 13 -3.461 -9.219 -2.888 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.948 -11.440 -4.590 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.127 -10.475 -2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.173 -9.703 -3.538 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -8.038 -11.109 -4.473 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.920 -13.452 -2.894 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.781 -13.552 -4.599 1.00 0.00 H new ATOM 211 N ARG A 14 -5.480 -10.557 -6.489 1.00 0.00 N ATOM 212 CA ARG A 14 -5.982 -10.044 -7.759 1.00 0.00 C ATOM 213 C ARG A 14 -6.956 -8.896 -7.522 1.00 0.00 C ATOM 214 O ARG A 14 -7.064 -7.982 -8.340 1.00 0.00 O ATOM 215 CB ARG A 14 -6.685 -11.160 -8.533 1.00 0.00 C ATOM 216 CG ARG A 14 -5.684 -12.275 -8.842 1.00 0.00 C ATOM 217 CD ARG A 14 -6.296 -13.626 -8.469 1.00 0.00 C ATOM 218 NE ARG A 14 -5.434 -14.712 -8.921 1.00 0.00 N ATOM 219 CZ ARG A 14 -4.321 -15.023 -8.266 1.00 0.00 C ATOM 220 NH1 ARG A 14 -3.987 -14.354 -7.196 1.00 0.00 N ATOM 221 NH2 ARG A 14 -3.564 -15.995 -8.691 1.00 0.00 N ATOM 0 H ARG A 14 -5.707 -11.534 -6.306 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.137 -9.677 -8.341 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.516 -11.555 -7.949 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.105 -10.767 -9.459 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.423 -12.261 -9.900 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.761 -12.115 -8.284 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.432 -13.686 -7.389 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.283 -13.723 -8.921 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.690 -15.242 -9.754 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.580 -13.594 -6.864 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.133 -14.592 -6.692 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.826 -16.517 -9.527 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.709 -16.233 -8.188 1.00 0.00 H new ATOM 235 N ASP A 15 -7.660 -8.948 -6.398 1.00 0.00 N ATOM 236 CA ASP A 15 -8.621 -7.907 -6.061 1.00 0.00 C ATOM 237 C ASP A 15 -7.916 -6.565 -5.892 1.00 0.00 C ATOM 238 O ASP A 15 -8.342 -5.555 -6.449 1.00 0.00 O ATOM 239 CB ASP A 15 -9.348 -8.271 -4.764 1.00 0.00 C ATOM 240 CG ASP A 15 -9.997 -9.645 -4.898 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.925 -9.765 -5.681 1.00 0.00 O ATOM 242 OD2 ASP A 15 -9.556 -10.554 -4.217 1.00 0.00 O ATOM 0 H ASP A 15 -7.584 -9.696 -5.708 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.344 -7.826 -6.873 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.645 -8.271 -3.931 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.107 -7.521 -4.540 1.00 0.00 H new ATOM 247 N MET A 16 -6.835 -6.567 -5.119 1.00 0.00 N ATOM 248 CA MET A 16 -6.076 -5.348 -4.880 1.00 0.00 C ATOM 249 C MET A 16 -5.280 -4.955 -6.122 1.00 0.00 C ATOM 250 O MET A 16 -4.554 -5.772 -6.689 1.00 0.00 O ATOM 251 CB MET A 16 -5.123 -5.562 -3.705 1.00 0.00 C ATOM 252 CG MET A 16 -5.928 -5.687 -2.411 1.00 0.00 C ATOM 253 SD MET A 16 -6.246 -7.435 -2.063 1.00 0.00 S ATOM 254 CE MET A 16 -6.937 -7.215 -0.406 1.00 0.00 C ATOM 0 H MET A 16 -6.467 -7.395 -4.650 1.00 0.00 H new ATOM 0 HA MET A 16 -6.773 -4.543 -4.647 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.529 -6.462 -3.864 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.425 -4.728 -3.632 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.380 -5.235 -1.584 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.870 -5.146 -2.503 1.00 0.00 H new ATOM 0 HE1 MET A 16 -7.208 -8.187 0.007 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.196 -6.741 0.237 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.824 -6.584 -0.463 1.00 0.00 H new ATOM 264 N LYS A 17 -5.421 -3.701 -6.536 1.00 0.00 N ATOM 265 CA LYS A 17 -4.711 -3.208 -7.710 1.00 0.00 C ATOM 266 C LYS A 17 -3.960 -1.923 -7.379 1.00 0.00 C ATOM 267 O LYS A 17 -3.343 -1.311 -8.251 1.00 0.00 O ATOM 268 CB LYS A 17 -5.703 -2.939 -8.844 1.00 0.00 C ATOM 269 CG LYS A 17 -6.121 -4.263 -9.486 1.00 0.00 C ATOM 270 CD LYS A 17 -7.111 -3.988 -10.620 1.00 0.00 C ATOM 271 CE LYS A 17 -6.355 -3.899 -11.946 1.00 0.00 C ATOM 272 NZ LYS A 17 -7.185 -3.162 -12.942 1.00 0.00 N ATOM 0 H LYS A 17 -6.017 -3.011 -6.079 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.994 -3.967 -8.024 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.579 -2.418 -8.458 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.249 -2.288 -9.591 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.245 -4.785 -9.872 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.577 -4.914 -8.740 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.857 -4.782 -10.667 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.647 -3.058 -10.432 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.403 -3.388 -11.801 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.127 -4.899 -12.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.672 -3.101 -13.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.082 -3.667 -13.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.381 -2.203 -12.589 1.00 0.00 H new ATOM 286 N PHE A 18 -4.021 -1.516 -6.115 1.00 0.00 N ATOM 287 CA PHE A 18 -3.346 -0.297 -5.684 1.00 0.00 C ATOM 288 C PHE A 18 -2.653 -0.503 -4.344 1.00 0.00 C ATOM 289 O PHE A 18 -3.157 -1.214 -3.473 1.00 0.00 O ATOM 290 CB PHE A 18 -4.357 0.843 -5.557 1.00 0.00 C ATOM 291 CG PHE A 18 -5.062 1.039 -6.877 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.007 0.101 -7.312 1.00 0.00 C ATOM 293 CD2 PHE A 18 -4.773 2.159 -7.665 1.00 0.00 C ATOM 294 CE1 PHE A 18 -6.662 0.283 -8.534 1.00 0.00 C ATOM 295 CE2 PHE A 18 -5.429 2.341 -8.888 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.373 1.404 -9.323 1.00 0.00 C ATOM 0 H PHE A 18 -4.526 -2.007 -5.377 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.596 -0.044 -6.433 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.082 0.615 -4.776 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.850 1.762 -5.263 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.230 -0.763 -6.703 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.044 2.882 -7.330 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.390 -0.440 -8.869 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.206 3.205 -9.496 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.879 1.545 -10.267 1.00 0.00 H new ATOM 306 N CYS A 19 -1.502 0.136 -4.181 1.00 0.00 N ATOM 307 CA CYS A 19 -0.751 0.032 -2.939 1.00 0.00 C ATOM 308 C CYS A 19 -1.018 1.259 -2.081 1.00 0.00 C ATOM 309 O CYS A 19 -1.011 2.382 -2.579 1.00 0.00 O ATOM 310 CB CYS A 19 0.744 -0.075 -3.239 1.00 0.00 C ATOM 311 SG CYS A 19 1.006 -1.293 -4.549 1.00 0.00 S ATOM 0 H CYS A 19 -1.070 0.729 -4.890 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.068 -0.862 -2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.135 0.895 -3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.287 -0.368 -2.340 1.00 0.00 H new ATOM 316 N TYR A 20 -1.263 1.050 -0.794 1.00 0.00 N ATOM 317 CA TYR A 20 -1.539 2.172 0.089 1.00 0.00 C ATOM 318 C TYR A 20 -0.496 2.280 1.188 1.00 0.00 C ATOM 319 O TYR A 20 0.048 1.277 1.654 1.00 0.00 O ATOM 320 CB TYR A 20 -2.932 2.032 0.706 1.00 0.00 C ATOM 321 CG TYR A 20 -2.917 0.958 1.769 1.00 0.00 C ATOM 322 CD1 TYR A 20 -3.053 -0.388 1.408 1.00 0.00 C ATOM 323 CD2 TYR A 20 -2.773 1.310 3.116 1.00 0.00 C ATOM 324 CE1 TYR A 20 -3.043 -1.382 2.394 1.00 0.00 C ATOM 325 CE2 TYR A 20 -2.765 0.317 4.102 1.00 0.00 C ATOM 326 CZ TYR A 20 -2.900 -1.029 3.742 1.00 0.00 C ATOM 327 OH TYR A 20 -2.891 -2.008 4.714 1.00 0.00 O ATOM 0 H TYR A 20 -1.276 0.133 -0.347 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.500 3.083 -0.509 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.244 2.982 1.140 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.658 1.781 -0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.166 -0.660 0.369 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.668 2.348 3.394 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.145 -2.420 2.115 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.655 0.589 5.141 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.782 -1.593 5.595 1.00 0.00 H new ATOM 337 N HIS A 21 -0.227 3.511 1.597 1.00 0.00 N ATOM 338 CA HIS A 21 0.748 3.770 2.645 1.00 0.00 C ATOM 339 C HIS A 21 0.086 4.505 3.802 1.00 0.00 C ATOM 340 O HIS A 21 0.118 5.734 3.869 1.00 0.00 O ATOM 341 CB HIS A 21 1.897 4.614 2.090 1.00 0.00 C ATOM 342 CG HIS A 21 3.095 4.481 2.988 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.343 4.963 2.628 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.252 3.924 4.233 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.188 4.692 3.640 1.00 0.00 C ATOM 346 NE2 HIS A 21 4.575 4.058 4.643 1.00 0.00 N ATOM 0 H HIS A 21 -0.671 4.347 1.218 1.00 0.00 H new ATOM 0 HA HIS A 21 1.141 2.819 3.004 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.148 4.288 1.081 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.595 5.659 2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.468 3.453 4.807 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.235 4.955 3.641 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.988 3.741 5.520 1.00 0.00 H new ATOM 354 N ASN A 22 -0.521 3.747 4.708 1.00 0.00 N ATOM 355 CA ASN A 22 -1.195 4.343 5.852 1.00 0.00 C ATOM 356 C ASN A 22 -0.196 4.647 6.962 1.00 0.00 C ATOM 357 O ASN A 22 0.568 3.777 7.378 1.00 0.00 O ATOM 358 CB ASN A 22 -2.274 3.393 6.375 1.00 0.00 C ATOM 359 CG ASN A 22 -3.029 4.045 7.527 1.00 0.00 C ATOM 360 OD1 ASN A 22 -2.825 5.305 7.799 1.00 0.00 O flip ATOM 361 ND2 ASN A 22 -3.827 3.389 8.196 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.560 2.728 4.673 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.659 5.276 5.533 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.967 3.139 5.573 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.818 2.461 6.709 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.984 2.404 7.981 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.331 3.830 8.965 1.00 0.00 H new ATOM 368 N THR A 23 -0.207 5.887 7.435 1.00 0.00 N ATOM 369 CA THR A 23 0.705 6.296 8.497 1.00 0.00 C ATOM 370 C THR A 23 -0.071 6.734 9.734 1.00 0.00 C ATOM 371 O THR A 23 0.517 7.039 10.771 1.00 0.00 O ATOM 372 CB THR A 23 1.589 7.446 8.010 1.00 0.00 C ATOM 373 OG1 THR A 23 0.783 8.420 7.363 1.00 0.00 O ATOM 374 CG2 THR A 23 2.631 6.910 7.027 1.00 0.00 C ATOM 0 H THR A 23 -0.832 6.622 7.104 1.00 0.00 H new ATOM 0 HA THR A 23 1.331 5.443 8.761 1.00 0.00 H new ATOM 0 HB THR A 23 2.096 7.900 8.861 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.026 8.580 7.893 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.260 7.730 6.681 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.250 6.163 7.524 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.127 6.455 6.175 1.00 0.00 H new ATOM 382 N GLY A 24 -1.394 6.765 9.617 1.00 0.00 N ATOM 383 CA GLY A 24 -2.238 7.169 10.736 1.00 0.00 C ATOM 384 C GLY A 24 -2.292 6.078 11.800 1.00 0.00 C ATOM 385 O GLY A 24 -1.494 5.140 11.783 1.00 0.00 O ATOM 0 H GLY A 24 -1.902 6.518 8.767 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.852 8.090 11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.245 7.383 10.378 1.00 0.00 H new ATOM 557 N LEU A 34 1.808 0.732 8.433 1.00 0.00 N ATOM 558 CA LEU A 34 0.605 0.069 7.944 1.00 0.00 C ATOM 559 C LEU A 34 0.577 0.067 6.420 1.00 0.00 C ATOM 560 O LEU A 34 -0.385 0.529 5.807 1.00 0.00 O ATOM 561 CB LEU A 34 -0.638 0.782 8.483 1.00 0.00 C ATOM 562 CG LEU A 34 -0.959 0.258 9.885 1.00 0.00 C ATOM 563 CD1 LEU A 34 0.146 0.683 10.854 1.00 0.00 C ATOM 564 CD2 LEU A 34 -2.295 0.838 10.352 1.00 0.00 C ATOM 0 HA LEU A 34 0.611 -0.963 8.295 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.468 1.858 8.516 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.485 0.613 7.817 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.023 -0.830 9.860 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.082 0.310 11.852 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.099 0.271 10.522 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.210 1.771 10.879 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.524 0.465 11.350 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.231 1.926 10.377 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.083 0.537 9.662 1.00 0.00 H new ATOM 576 N GLN A 35 1.638 -0.459 5.816 1.00 0.00 N ATOM 577 CA GLN A 35 1.727 -0.522 4.363 1.00 0.00 C ATOM 578 C GLN A 35 1.128 -1.828 3.850 1.00 0.00 C ATOM 579 O GLN A 35 1.332 -2.888 4.440 1.00 0.00 O ATOM 580 CB GLN A 35 3.190 -0.426 3.931 1.00 0.00 C ATOM 581 CG GLN A 35 3.326 0.575 2.783 1.00 0.00 C ATOM 582 CD GLN A 35 4.772 0.619 2.302 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.432 -0.417 2.219 1.00 0.00 O ATOM 584 NE2 GLN A 35 5.309 1.764 1.978 1.00 0.00 N ATOM 0 H GLN A 35 2.444 -0.846 6.308 1.00 0.00 H new ATOM 0 HA GLN A 35 1.167 0.313 3.942 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.808 -0.114 4.773 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.551 -1.405 3.617 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.669 0.291 1.961 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.013 1.565 3.113 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.761 2.622 2.047 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.276 1.801 1.656 1.00 0.00 H new ATOM 593 N GLY A 36 0.389 -1.743 2.750 1.00 0.00 N ATOM 594 CA GLY A 36 -0.234 -2.925 2.169 1.00 0.00 C ATOM 595 C GLY A 36 -0.942 -2.578 0.866 1.00 0.00 C ATOM 596 O GLY A 36 -0.734 -1.502 0.306 1.00 0.00 O ATOM 0 H GLY A 36 0.208 -0.875 2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.523 -3.687 1.985 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.948 -3.349 2.875 1.00 0.00 H new ATOM 600 N CYS A 37 -1.776 -3.494 0.386 1.00 0.00 N ATOM 601 CA CYS A 37 -2.504 -3.265 -0.856 1.00 0.00 C ATOM 602 C CYS A 37 -4.003 -3.180 -0.601 1.00 0.00 C ATOM 603 O CYS A 37 -4.493 -3.602 0.446 1.00 0.00 O ATOM 604 CB CYS A 37 -2.221 -4.392 -1.848 1.00 0.00 C ATOM 605 SG CYS A 37 -0.752 -5.308 -1.321 1.00 0.00 S ATOM 0 H CYS A 37 -1.963 -4.392 0.832 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.165 -2.317 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.078 -5.062 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.068 -3.982 -2.846 1.00 0.00 H new ATOM 610 N SER A 38 -4.723 -2.633 -1.573 1.00 0.00 N ATOM 611 CA SER A 38 -6.169 -2.495 -1.458 1.00 0.00 C ATOM 612 C SER A 38 -6.769 -2.072 -2.794 1.00 0.00 C ATOM 613 O SER A 38 -6.129 -1.372 -3.579 1.00 0.00 O ATOM 614 CB SER A 38 -6.515 -1.460 -0.388 1.00 0.00 C ATOM 615 OG SER A 38 -7.893 -1.572 -0.056 1.00 0.00 O ATOM 0 H SER A 38 -4.331 -2.279 -2.446 1.00 0.00 H new ATOM 0 HA SER A 38 -6.587 -3.460 -1.172 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.901 -1.617 0.499 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.297 -0.456 -0.752 1.00 0.00 H new ATOM 0 HG SER A 38 -8.119 -0.911 0.631 1.00 0.00 H new ATOM 621 N SER A 39 -7.998 -2.507 -3.049 1.00 0.00 N ATOM 622 CA SER A 39 -8.674 -2.172 -4.296 1.00 0.00 C ATOM 623 C SER A 39 -9.244 -0.758 -4.244 1.00 0.00 C ATOM 624 O SER A 39 -9.016 0.046 -5.147 1.00 0.00 O ATOM 625 CB SER A 39 -9.801 -3.171 -4.559 1.00 0.00 C ATOM 626 OG SER A 39 -9.569 -3.825 -5.799 1.00 0.00 O ATOM 0 H SER A 39 -8.543 -3.089 -2.413 1.00 0.00 H new ATOM 0 HA SER A 39 -7.945 -2.221 -5.105 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.850 -3.903 -3.752 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.761 -2.656 -4.580 1.00 0.00 H new ATOM 0 HG SER A 39 -8.809 -4.437 -5.709 1.00 0.00 H new ATOM 632 N SER A 40 -9.988 -0.461 -3.184 1.00 0.00 N ATOM 633 CA SER A 40 -10.588 0.861 -3.033 1.00 0.00 C ATOM 634 C SER A 40 -9.828 1.684 -2.000 1.00 0.00 C ATOM 635 O SER A 40 -10.428 2.325 -1.138 1.00 0.00 O ATOM 636 CB SER A 40 -12.049 0.727 -2.603 1.00 0.00 C ATOM 637 OG SER A 40 -12.805 1.788 -3.173 1.00 0.00 O ATOM 0 H SER A 40 -10.189 -1.110 -2.423 1.00 0.00 H new ATOM 0 HA SER A 40 -10.536 1.371 -3.995 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.449 -0.234 -2.926 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.124 0.754 -1.516 1.00 0.00 H new ATOM 0 HG SER A 40 -13.743 1.705 -2.901 1.00 0.00 H new ATOM 643 N CYS A 41 -8.503 1.664 -2.094 1.00 0.00 N ATOM 644 CA CYS A 41 -7.675 2.415 -1.162 1.00 0.00 C ATOM 645 C CYS A 41 -8.212 3.832 -0.997 1.00 0.00 C ATOM 646 O CYS A 41 -8.277 4.597 -1.959 1.00 0.00 O ATOM 647 CB CYS A 41 -6.235 2.472 -1.668 1.00 0.00 C ATOM 648 SG CYS A 41 -5.279 3.597 -0.622 1.00 0.00 S ATOM 0 H CYS A 41 -7.985 1.141 -2.800 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.699 1.911 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.792 1.476 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.214 2.813 -2.703 1.00 0.00 H new ATOM 653 N SER A 42 -8.598 4.176 0.227 1.00 0.00 N ATOM 654 CA SER A 42 -9.132 5.506 0.503 1.00 0.00 C ATOM 655 C SER A 42 -8.005 6.528 0.598 1.00 0.00 C ATOM 656 O SER A 42 -7.457 6.765 1.675 1.00 0.00 O ATOM 657 CB SER A 42 -9.924 5.490 1.812 1.00 0.00 C ATOM 658 OG SER A 42 -11.214 6.043 1.586 1.00 0.00 O ATOM 0 H SER A 42 -8.552 3.559 1.038 1.00 0.00 H new ATOM 0 HA SER A 42 -9.793 5.789 -0.317 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.013 4.469 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.398 6.063 2.576 1.00 0.00 H new ATOM 0 HG SER A 42 -11.725 6.033 2.422 1.00 0.00 H new ATOM 664 N GLU A 43 -7.663 7.132 -0.535 1.00 0.00 N ATOM 665 CA GLU A 43 -6.601 8.130 -0.565 1.00 0.00 C ATOM 666 C GLU A 43 -6.917 9.275 0.390 1.00 0.00 C ATOM 667 O GLU A 43 -8.044 9.768 0.433 1.00 0.00 O ATOM 668 CB GLU A 43 -6.437 8.675 -1.984 1.00 0.00 C ATOM 669 CG GLU A 43 -5.119 9.444 -2.086 1.00 0.00 C ATOM 670 CD GLU A 43 -5.290 10.651 -3.001 1.00 0.00 C ATOM 671 OE1 GLU A 43 -5.992 10.526 -3.990 1.00 0.00 O ATOM 672 OE2 GLU A 43 -4.715 11.684 -2.699 1.00 0.00 O ATOM 0 H GLU A 43 -8.102 6.950 -1.438 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.672 7.656 -0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.449 7.856 -2.703 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.272 9.330 -2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.801 9.770 -1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.337 8.791 -2.473 1.00 0.00 H new ATOM 679 N THR A 44 -5.916 9.691 1.159 1.00 0.00 N ATOM 680 CA THR A 44 -6.101 10.778 2.112 1.00 0.00 C ATOM 681 C THR A 44 -4.755 11.377 2.510 1.00 0.00 C ATOM 682 O THR A 44 -3.747 11.169 1.833 1.00 0.00 O ATOM 683 CB THR A 44 -6.818 10.257 3.361 1.00 0.00 C ATOM 684 OG1 THR A 44 -6.860 8.838 3.320 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.245 10.809 3.405 1.00 0.00 C ATOM 0 H THR A 44 -4.976 9.295 1.141 1.00 0.00 H new ATOM 0 HA THR A 44 -6.705 11.553 1.640 1.00 0.00 H new ATOM 0 HB THR A 44 -6.279 10.583 4.251 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.963 8.489 3.134 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.752 10.436 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.213 11.898 3.435 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.788 10.486 2.516 1.00 0.00 H new ATOM 693 N GLU A 45 -4.744 12.120 3.611 1.00 0.00 N ATOM 694 CA GLU A 45 -3.515 12.741 4.088 1.00 0.00 C ATOM 695 C GLU A 45 -2.713 11.757 4.930 1.00 0.00 C ATOM 696 O GLU A 45 -1.485 11.824 4.984 1.00 0.00 O ATOM 697 CB GLU A 45 -3.847 13.979 4.923 1.00 0.00 C ATOM 698 CG GLU A 45 -3.019 15.168 4.431 1.00 0.00 C ATOM 699 CD GLU A 45 -3.113 16.318 5.428 1.00 0.00 C ATOM 700 OE1 GLU A 45 -3.306 16.044 6.600 1.00 0.00 O ATOM 701 OE2 GLU A 45 -2.991 17.455 5.003 1.00 0.00 O ATOM 0 H GLU A 45 -5.566 12.306 4.186 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.918 13.035 3.225 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.910 14.207 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.637 13.787 5.975 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.978 14.869 4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.378 15.492 3.454 1.00 0.00 H new ATOM 708 N ASN A 46 -3.417 10.839 5.582 1.00 0.00 N ATOM 709 CA ASN A 46 -2.767 9.839 6.415 1.00 0.00 C ATOM 710 C ASN A 46 -2.743 8.494 5.698 1.00 0.00 C ATOM 711 O ASN A 46 -1.906 7.639 5.985 1.00 0.00 O ATOM 712 CB ASN A 46 -3.512 9.705 7.744 1.00 0.00 C ATOM 713 CG ASN A 46 -2.515 9.626 8.894 1.00 0.00 C ATOM 714 OD1 ASN A 46 -1.347 9.296 8.684 1.00 0.00 O ATOM 715 ND2 ASN A 46 -2.906 9.912 10.107 1.00 0.00 N ATOM 0 H ASN A 46 -4.434 10.768 5.549 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.742 10.154 6.609 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.176 10.557 7.886 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.137 8.812 7.732 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.244 9.862 10.881 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.873 10.185 10.280 1.00 0.00 H new ATOM 722 N ASN A 47 -3.667 8.323 4.758 1.00 0.00 N ATOM 723 CA ASN A 47 -3.749 7.087 3.990 1.00 0.00 C ATOM 724 C ASN A 47 -3.775 7.402 2.499 1.00 0.00 C ATOM 725 O ASN A 47 -4.776 7.890 1.977 1.00 0.00 O ATOM 726 CB ASN A 47 -5.011 6.311 4.370 1.00 0.00 C ATOM 727 CG ASN A 47 -5.345 5.302 3.278 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.410 4.907 2.459 1.00 0.00 O flip ATOM 729 ND2 ASN A 47 -6.491 4.865 3.165 1.00 0.00 N flip ATOM 0 H ASN A 47 -4.367 9.022 4.511 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.874 6.478 4.216 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.861 5.797 5.319 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.844 7.000 4.509 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.221 5.175 3.807 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.710 4.193 2.430 1.00 0.00 H new ATOM 736 N LYS A 48 -2.665 7.132 1.821 1.00 0.00 N ATOM 737 CA LYS A 48 -2.576 7.409 0.390 1.00 0.00 C ATOM 738 C LYS A 48 -2.771 6.140 -0.435 1.00 0.00 C ATOM 739 O LYS A 48 -3.067 5.073 0.105 1.00 0.00 O ATOM 740 CB LYS A 48 -1.216 8.026 0.065 1.00 0.00 C ATOM 741 CG LYS A 48 -0.975 9.227 0.979 1.00 0.00 C ATOM 742 CD LYS A 48 -0.065 10.233 0.273 1.00 0.00 C ATOM 743 CE LYS A 48 1.361 9.682 0.226 1.00 0.00 C ATOM 744 NZ LYS A 48 2.275 10.709 -0.346 1.00 0.00 N ATOM 0 H LYS A 48 -1.824 6.727 2.231 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.371 8.109 0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.427 7.287 0.201 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.185 8.337 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.924 9.698 1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.518 8.900 1.913 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.427 10.421 -0.738 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.081 11.187 0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.689 9.407 1.229 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.392 8.776 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.244 10.333 -0.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.966 10.951 -1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.254 11.562 0.248 1.00 0.00 H new ATOM 758 N CYS A 49 -2.610 6.272 -1.750 1.00 0.00 N ATOM 759 CA CYS A 49 -2.776 5.138 -2.654 1.00 0.00 C ATOM 760 C CYS A 49 -1.903 5.305 -3.896 1.00 0.00 C ATOM 761 O CYS A 49 -1.965 6.327 -4.579 1.00 0.00 O ATOM 762 CB CYS A 49 -4.242 5.019 -3.072 1.00 0.00 C ATOM 763 SG CYS A 49 -5.299 5.340 -1.639 1.00 0.00 S ATOM 0 H CYS A 49 -2.366 7.149 -2.211 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.470 4.232 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.464 5.729 -3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.440 4.023 -3.469 1.00 0.00 H new ATOM 768 N CYS A 50 -1.097 4.287 -4.182 1.00 0.00 N ATOM 769 CA CYS A 50 -0.215 4.313 -5.343 1.00 0.00 C ATOM 770 C CYS A 50 -0.632 3.235 -6.339 1.00 0.00 C ATOM 771 O CYS A 50 -1.618 2.529 -6.126 1.00 0.00 O ATOM 772 CB CYS A 50 1.237 4.070 -4.908 1.00 0.00 C ATOM 773 SG CYS A 50 2.355 5.088 -5.907 1.00 0.00 S ATOM 0 H CYS A 50 -1.037 3.434 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.290 5.292 -5.816 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.355 4.313 -3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.489 3.016 -5.023 1.00 0.00 H new ATOM 778 N SER A 51 0.125 3.108 -7.420 1.00 0.00 N ATOM 779 CA SER A 51 -0.175 2.106 -8.436 1.00 0.00 C ATOM 780 C SER A 51 1.007 1.942 -9.381 1.00 0.00 C ATOM 781 O SER A 51 0.843 1.548 -10.535 1.00 0.00 O ATOM 782 CB SER A 51 -1.415 2.517 -9.229 1.00 0.00 C ATOM 783 OG SER A 51 -1.314 3.891 -9.580 1.00 0.00 O ATOM 0 H SER A 51 0.946 3.681 -7.616 1.00 0.00 H new ATOM 0 HA SER A 51 -0.367 1.155 -7.939 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.505 1.906 -10.127 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.313 2.346 -8.636 1.00 0.00 H new ATOM 0 HG SER A 51 -2.107 4.157 -10.090 1.00 0.00 H new ATOM 789 N THR A 52 2.200 2.253 -8.885 1.00 0.00 N ATOM 790 CA THR A 52 3.404 2.139 -9.699 1.00 0.00 C ATOM 791 C THR A 52 4.286 0.998 -9.200 1.00 0.00 C ATOM 792 O THR A 52 5.502 1.016 -9.382 1.00 0.00 O ATOM 793 CB THR A 52 4.187 3.453 -9.650 1.00 0.00 C ATOM 794 OG1 THR A 52 3.292 4.542 -9.827 1.00 0.00 O ATOM 795 CG2 THR A 52 5.239 3.469 -10.761 1.00 0.00 C ATOM 0 H THR A 52 2.358 2.583 -7.933 1.00 0.00 H new ATOM 0 HA THR A 52 3.109 1.927 -10.727 1.00 0.00 H new ATOM 0 HB THR A 52 4.684 3.542 -8.684 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.791 5.385 -9.794 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.794 4.406 -10.723 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.926 2.634 -10.623 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.747 3.378 -11.729 1.00 0.00 H new ATOM 803 N ASP A 53 3.662 0.009 -8.567 1.00 0.00 N ATOM 804 CA ASP A 53 4.400 -1.135 -8.042 1.00 0.00 C ATOM 805 C ASP A 53 5.516 -0.661 -7.122 1.00 0.00 C ATOM 806 O ASP A 53 6.002 0.461 -7.260 1.00 0.00 O ATOM 807 CB ASP A 53 4.999 -1.949 -9.190 1.00 0.00 C ATOM 808 CG ASP A 53 3.955 -2.161 -10.280 1.00 0.00 C ATOM 809 OD1 ASP A 53 2.855 -1.657 -10.125 1.00 0.00 O ATOM 810 OD2 ASP A 53 4.271 -2.824 -11.253 1.00 0.00 O ATOM 0 H ASP A 53 2.655 -0.024 -8.406 1.00 0.00 H new ATOM 0 HA ASP A 53 3.710 -1.763 -7.478 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.865 -1.431 -9.601 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.350 -2.912 -8.819 1.00 0.00 H new ATOM 815 N ARG A 54 5.912 -1.517 -6.183 1.00 0.00 N ATOM 816 CA ARG A 54 6.972 -1.168 -5.243 1.00 0.00 C ATOM 817 C ARG A 54 7.015 0.343 -5.038 1.00 0.00 C ATOM 818 O ARG A 54 8.081 0.929 -4.853 1.00 0.00 O ATOM 819 CB ARG A 54 8.326 -1.671 -5.764 1.00 0.00 C ATOM 820 CG ARG A 54 8.853 -0.729 -6.850 1.00 0.00 C ATOM 821 CD ARG A 54 9.785 -1.498 -7.790 1.00 0.00 C ATOM 822 NE ARG A 54 11.060 -1.765 -7.134 1.00 0.00 N ATOM 823 CZ ARG A 54 12.182 -1.894 -7.836 1.00 0.00 C ATOM 824 NH1 ARG A 54 12.157 -1.781 -9.136 1.00 0.00 N ATOM 825 NH2 ARG A 54 13.310 -2.137 -7.225 1.00 0.00 N ATOM 0 H ARG A 54 5.518 -2.449 -6.054 1.00 0.00 H new ATOM 0 HA ARG A 54 6.765 -1.646 -4.285 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.041 -1.730 -4.944 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.219 -2.678 -6.166 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.021 -0.305 -7.413 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.387 0.105 -6.394 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.318 -2.437 -8.088 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.951 -0.922 -8.700 1.00 0.00 H new ATOM 0 HE ARG A 54 11.092 -1.854 -6.118 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.276 -1.593 -9.615 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.018 -1.880 -9.673 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.331 -2.228 -6.209 1.00 0.00 H new ATOM 0 HH22 ARG A 54 14.171 -2.236 -7.763 1.00 0.00 H new ATOM 839 N CYS A 55 5.837 0.964 -5.075 1.00 0.00 N ATOM 840 CA CYS A 55 5.727 2.409 -4.899 1.00 0.00 C ATOM 841 C CYS A 55 5.723 2.770 -3.417 1.00 0.00 C ATOM 842 O CYS A 55 6.397 3.707 -2.995 1.00 0.00 O ATOM 843 CB CYS A 55 4.437 2.909 -5.558 1.00 0.00 C ATOM 844 SG CYS A 55 4.198 4.666 -5.187 1.00 0.00 S ATOM 0 H CYS A 55 4.947 0.489 -5.225 1.00 0.00 H new ATOM 0 HA CYS A 55 6.587 2.886 -5.370 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.487 2.759 -6.637 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.586 2.333 -5.196 1.00 0.00 H new