USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -3.72! K(o=-3.7!,f=0.32) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0318 USER MOD Single : A 16 HIS : no HD1:sc= -0.471 X(o=-0.47,f=-0.48) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0521 (180deg=-0.344) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0623 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -5.01! C(o=-5!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 3 0.813 5.065 3.029 1.00 0.39 N ATOM 43 CA CYS A 3 0.543 5.289 1.627 1.00 0.40 C ATOM 44 C CYS A 3 -0.909 5.709 1.485 1.00 0.35 C ATOM 45 O CYS A 3 -1.774 5.159 2.161 1.00 0.32 O ATOM 46 CB CYS A 3 0.827 4.018 0.831 1.00 0.44 C ATOM 47 SG CYS A 3 2.494 3.331 1.119 1.00 0.99 S ATOM 0 HA CYS A 3 1.188 6.075 1.234 1.00 0.40 H new ATOM 0 HB2 CYS A 3 0.083 3.264 1.089 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.710 4.231 -0.232 1.00 0.44 H new ATOM 52 N LYS A 4 -1.158 6.701 0.644 1.00 0.39 N ATOM 53 CA LYS A 4 -2.500 7.241 0.433 1.00 0.39 C ATOM 54 C LYS A 4 -3.581 6.166 0.519 1.00 0.32 C ATOM 55 O LYS A 4 -4.055 5.660 -0.502 1.00 0.38 O ATOM 56 CB LYS A 4 -2.576 7.941 -0.922 1.00 0.50 C ATOM 57 CG LYS A 4 -1.610 9.104 -1.063 1.00 0.63 C ATOM 58 CD LYS A 4 -1.743 9.774 -2.421 1.00 0.77 C ATOM 59 CE LYS A 4 -0.788 10.947 -2.568 1.00 1.37 C ATOM 60 NZ LYS A 4 -0.889 11.576 -3.910 1.00 2.20 N ATOM 0 H LYS A 4 -0.437 7.158 0.086 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.687 7.957 1.233 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -2.373 7.214 -1.708 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.592 8.303 -1.077 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -1.799 9.834 -0.276 1.00 0.63 H new ATOM 0 HG3 LYS A 4 -0.588 8.749 -0.929 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -1.546 9.045 -3.207 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -2.768 10.120 -2.557 1.00 0.77 H new ATOM 0 HE2 LYS A 4 -1.005 11.690 -1.801 1.00 1.37 H new ATOM 0 HE3 LYS A 4 0.234 10.607 -2.402 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 -0.222 12.372 -3.971 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -0.658 10.873 -4.641 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 -1.858 11.924 -4.058 1.00 2.20 H new ATOM 74 N GLY A 5 -3.973 5.830 1.744 1.00 0.25 N ATOM 75 CA GLY A 5 -4.997 4.833 1.951 1.00 0.24 C ATOM 76 C GLY A 5 -4.656 3.845 3.047 1.00 0.23 C ATOM 77 O GLY A 5 -5.506 3.515 3.880 1.00 0.33 O ATOM 0 H GLY A 5 -3.594 6.236 2.600 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.935 5.331 2.198 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -5.160 4.291 1.020 1.00 0.24 H new ATOM 81 N GLY A 6 -3.424 3.364 3.051 1.00 0.18 N ATOM 82 CA GLY A 6 -3.008 2.404 4.053 1.00 0.21 C ATOM 83 C GLY A 6 -1.516 2.435 4.305 1.00 0.22 C ATOM 84 O GLY A 6 -0.916 3.504 4.346 1.00 0.40 O ATOM 0 H GLY A 6 -2.702 3.621 2.378 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.534 2.607 4.986 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -3.298 1.403 3.734 1.00 0.21 H new ATOM 88 N SER A 7 -0.920 1.268 4.487 1.00 0.25 N ATOM 89 CA SER A 7 0.505 1.180 4.755 1.00 0.28 C ATOM 90 C SER A 7 1.243 0.440 3.643 1.00 0.22 C ATOM 91 O SER A 7 0.642 -0.299 2.865 1.00 0.24 O ATOM 92 CB SER A 7 0.730 0.486 6.098 1.00 0.40 C ATOM 93 OG SER A 7 -0.158 1.001 7.081 1.00 0.74 O ATOM 0 H SER A 7 -1.401 0.369 4.454 1.00 0.25 H new ATOM 0 HA SER A 7 0.908 2.192 4.795 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.577 -0.588 5.989 1.00 0.40 H new ATOM 0 HB3 SER A 7 1.761 0.630 6.420 1.00 0.40 H new ATOM 0 HG SER A 7 -0.002 0.545 7.934 1.00 0.74 H new ATOM 99 N CYS A 8 2.546 0.647 3.587 1.00 0.23 N ATOM 100 CA CYS A 8 3.399 0.023 2.587 1.00 0.24 C ATOM 101 C CYS A 8 4.018 -1.240 3.141 1.00 0.18 C ATOM 102 O CYS A 8 4.233 -1.365 4.349 1.00 0.27 O ATOM 103 CB CYS A 8 4.476 1.013 2.147 1.00 0.40 C ATOM 104 SG CYS A 8 6.178 0.559 2.582 1.00 1.04 S ATOM 0 H CYS A 8 3.046 1.255 4.236 1.00 0.23 H new ATOM 0 HA CYS A 8 2.800 -0.251 1.719 1.00 0.24 H new ATOM 0 HB2 CYS A 8 4.415 1.132 1.065 1.00 0.40 H new ATOM 0 HB3 CYS A 8 4.254 1.985 2.588 1.00 0.40 H new ATOM 109 N HIS A 9 4.266 -2.189 2.258 1.00 0.14 N ATOM 110 CA HIS A 9 4.825 -3.465 2.641 1.00 0.11 C ATOM 111 C HIS A 9 5.759 -3.956 1.557 1.00 0.11 C ATOM 112 O HIS A 9 5.431 -3.914 0.371 1.00 0.15 O ATOM 113 CB HIS A 9 3.705 -4.481 2.838 1.00 0.15 C ATOM 114 CG HIS A 9 2.580 -3.978 3.683 1.00 0.13 C ATOM 115 ND1 HIS A 9 2.421 -4.292 5.017 1.00 0.17 N ATOM 116 CD2 HIS A 9 1.550 -3.161 3.369 1.00 0.17 C ATOM 117 CE1 HIS A 9 1.341 -3.692 5.481 1.00 0.15 C ATOM 118 NE2 HIS A 9 0.797 -3.000 4.502 1.00 0.15 N ATOM 0 H HIS A 9 4.085 -2.094 1.259 1.00 0.14 H new ATOM 0 HA HIS A 9 5.376 -3.347 3.574 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.314 -4.771 1.863 1.00 0.15 H new ATOM 0 HB3 HIS A 9 4.118 -5.380 3.296 1.00 0.15 H new ATOM 0 HD2 HIS A 9 1.356 -2.717 2.404 1.00 0.17 H new ATOM 0 HE1 HIS A 9 0.967 -3.758 6.492 1.00 0.15 H new ATOM 0 HE2 HIS A 9 -0.049 -2.435 4.575 1.00 0.15 H new ATOM 127 N PHE A 10 6.924 -4.411 1.955 1.00 0.12 N ATOM 128 CA PHE A 10 7.888 -4.905 1.010 1.00 0.13 C ATOM 129 C PHE A 10 7.422 -6.237 0.420 1.00 0.15 C ATOM 130 O PHE A 10 7.033 -7.145 1.157 1.00 0.23 O ATOM 131 CB PHE A 10 9.262 -5.085 1.659 1.00 0.16 C ATOM 132 CG PHE A 10 10.331 -5.351 0.643 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.162 -5.008 -0.685 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.522 -5.933 1.035 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.170 -5.245 -1.600 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.521 -6.171 0.139 1.00 0.47 C ATOM 137 CZ PHE A 10 12.258 -5.856 -1.280 1.00 0.49 C ATOM 0 H PHE A 10 7.224 -4.448 2.929 1.00 0.12 H new ATOM 0 HA PHE A 10 7.977 -4.167 0.213 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.515 -4.189 2.226 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.222 -5.911 2.369 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.238 -4.553 -1.009 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.664 -6.204 2.071 1.00 0.36 H new ATOM 0 HE1 PHE A 10 11.041 -4.907 -2.618 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.471 -6.576 0.455 1.00 0.47 H new ATOM 0 HZ PHE A 10 12.971 -6.135 -2.042 1.00 0.49 H new ATOM 147 N GLY A 11 7.472 -6.355 -0.903 1.00 0.16 N ATOM 148 CA GLY A 11 7.069 -7.581 -1.565 1.00 0.20 C ATOM 149 C GLY A 11 5.745 -7.448 -2.283 1.00 0.18 C ATOM 150 O GLY A 11 5.619 -7.826 -3.450 1.00 0.28 O ATOM 0 H GLY A 11 7.787 -5.617 -1.532 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.838 -7.873 -2.280 1.00 0.20 H new ATOM 0 HA3 GLY A 11 6.999 -8.381 -0.828 1.00 0.20 H new ATOM 154 N GLY A 12 4.757 -6.910 -1.593 1.00 0.13 N ATOM 155 CA GLY A 12 3.454 -6.741 -2.181 1.00 0.14 C ATOM 156 C GLY A 12 2.514 -5.998 -1.266 1.00 0.13 C ATOM 157 O GLY A 12 2.879 -4.968 -0.701 1.00 0.17 O ATOM 0 H GLY A 12 4.837 -6.586 -0.629 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.548 -6.199 -3.122 1.00 0.14 H new ATOM 0 HA3 GLY A 12 3.033 -7.718 -2.417 1.00 0.14 H new ATOM 161 N CYS A 13 1.304 -6.509 -1.124 1.00 0.11 N ATOM 162 CA CYS A 13 0.308 -5.876 -0.286 1.00 0.12 C ATOM 163 C CYS A 13 -0.679 -6.886 0.258 1.00 0.10 C ATOM 164 O CYS A 13 -1.119 -7.786 -0.462 1.00 0.12 O ATOM 165 CB CYS A 13 -0.451 -4.839 -1.099 1.00 0.15 C ATOM 166 SG CYS A 13 0.564 -3.420 -1.605 1.00 0.19 S ATOM 0 H CYS A 13 0.989 -7.364 -1.581 1.00 0.11 H new ATOM 0 HA CYS A 13 0.823 -5.406 0.552 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -0.861 -5.317 -1.989 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.296 -4.479 -0.513 1.00 0.15 H new ATOM 171 N PRO A 14 -1.073 -6.739 1.529 1.00 0.12 N ATOM 172 CA PRO A 14 -2.041 -7.633 2.131 1.00 0.14 C ATOM 173 C PRO A 14 -3.237 -7.785 1.206 1.00 0.11 C ATOM 174 O PRO A 14 -3.738 -6.796 0.672 1.00 0.10 O ATOM 175 CB PRO A 14 -2.444 -6.927 3.426 1.00 0.19 C ATOM 176 CG PRO A 14 -1.308 -6.018 3.752 1.00 0.22 C ATOM 177 CD PRO A 14 -0.633 -5.676 2.449 1.00 0.18 C ATOM 0 HA PRO A 14 -1.650 -8.634 2.312 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.370 -6.367 3.296 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.615 -7.645 4.228 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.665 -5.117 4.250 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.609 -6.503 4.433 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -0.931 -4.690 2.092 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.452 -5.662 2.553 1.00 0.18 H new ATOM 185 N SER A 15 -3.664 -9.014 1.000 1.00 0.15 N ATOM 186 CA SER A 15 -4.780 -9.313 0.122 1.00 0.18 C ATOM 187 C SER A 15 -5.857 -8.235 0.198 1.00 0.17 C ATOM 188 O SER A 15 -6.529 -7.943 -0.794 1.00 0.23 O ATOM 189 CB SER A 15 -5.362 -10.676 0.493 1.00 0.24 C ATOM 190 OG SER A 15 -4.330 -11.646 0.601 1.00 1.40 O ATOM 0 H SER A 15 -3.247 -9.836 1.437 1.00 0.15 H new ATOM 0 HA SER A 15 -4.416 -9.336 -0.905 1.00 0.18 H new ATOM 0 HB2 SER A 15 -5.900 -10.603 1.438 1.00 0.24 H new ATOM 0 HB3 SER A 15 -6.084 -10.987 -0.262 1.00 0.24 H new ATOM 0 HG SER A 15 -4.719 -12.513 0.841 1.00 1.40 H new ATOM 196 N HIS A 16 -6.016 -7.646 1.373 1.00 0.16 N ATOM 197 CA HIS A 16 -7.016 -6.607 1.566 1.00 0.19 C ATOM 198 C HIS A 16 -6.622 -5.313 0.878 1.00 0.16 C ATOM 199 O HIS A 16 -7.431 -4.693 0.196 1.00 0.21 O ATOM 200 CB HIS A 16 -7.229 -6.304 3.047 1.00 0.24 C ATOM 201 CG HIS A 16 -6.771 -7.389 3.949 1.00 0.28 C ATOM 202 ND1 HIS A 16 -5.655 -7.286 4.738 1.00 0.31 N ATOM 203 CD2 HIS A 16 -7.267 -8.622 4.156 1.00 0.40 C ATOM 204 CE1 HIS A 16 -5.481 -8.412 5.391 1.00 0.36 C ATOM 205 NE2 HIS A 16 -6.449 -9.245 5.062 1.00 0.41 N ATOM 0 H HIS A 16 -5.468 -7.868 2.204 1.00 0.16 H new ATOM 0 HA HIS A 16 -7.937 -6.991 1.128 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.700 -5.385 3.301 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.289 -6.121 3.223 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -8.147 -9.043 3.694 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -4.678 -8.621 6.083 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -6.569 -10.192 5.421 1.00 0.41 H new ATOM 214 N LEU A 17 -5.389 -4.890 1.108 1.00 0.11 N ATOM 215 CA LEU A 17 -4.893 -3.636 0.567 1.00 0.12 C ATOM 216 C LEU A 17 -4.620 -3.671 -0.928 1.00 0.20 C ATOM 217 O LEU A 17 -4.139 -4.659 -1.484 1.00 0.56 O ATOM 218 CB LEU A 17 -3.638 -3.194 1.314 1.00 0.12 C ATOM 219 CG LEU A 17 -3.825 -2.999 2.819 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.630 -2.291 3.423 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.094 -2.218 3.109 1.00 0.10 C ATOM 0 H LEU A 17 -4.709 -5.402 1.670 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.695 -2.912 0.715 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -2.855 -3.935 1.152 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.285 -2.258 0.881 1.00 0.12 H new ATOM 0 HG LEU A 17 -3.912 -3.985 3.274 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.786 -2.163 4.494 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.732 -2.885 3.255 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.511 -1.314 2.955 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.206 -2.092 4.186 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.036 -1.239 2.633 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -5.953 -2.761 2.716 1.00 0.10 H new ATOM 233 N ILE A 18 -4.928 -2.541 -1.536 1.00 0.13 N ATOM 234 CA ILE A 18 -4.749 -2.291 -2.951 1.00 0.11 C ATOM 235 C ILE A 18 -3.421 -1.577 -3.202 1.00 0.10 C ATOM 236 O ILE A 18 -3.045 -0.658 -2.468 1.00 0.10 O ATOM 237 CB ILE A 18 -5.928 -1.440 -3.503 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.402 -0.396 -2.480 1.00 0.13 C ATOM 239 CG2 ILE A 18 -7.086 -2.330 -3.894 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.504 0.814 -2.385 1.00 0.10 C ATOM 0 H ILE A 18 -5.324 -1.744 -1.038 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.734 -3.248 -3.472 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.562 -0.912 -4.384 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.408 -0.071 -2.746 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.468 -0.866 -1.499 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.902 -1.718 -4.278 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.763 -3.029 -4.665 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.429 -2.885 -3.021 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -5.903 1.506 -1.643 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.503 0.502 -2.088 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.457 1.309 -3.355 1.00 0.10 H new ATOM 252 N LYS A 19 -2.707 -2.009 -4.230 1.00 0.11 N ATOM 253 CA LYS A 19 -1.422 -1.416 -4.577 1.00 0.11 C ATOM 254 C LYS A 19 -1.622 0.012 -5.080 1.00 0.10 C ATOM 255 O LYS A 19 -1.998 0.226 -6.234 1.00 0.14 O ATOM 256 CB LYS A 19 -0.731 -2.267 -5.650 1.00 0.14 C ATOM 257 CG LYS A 19 0.578 -1.687 -6.171 1.00 0.16 C ATOM 258 CD LYS A 19 1.711 -1.814 -5.168 1.00 0.21 C ATOM 259 CE LYS A 19 3.020 -1.311 -5.760 1.00 0.28 C ATOM 260 NZ LYS A 19 3.461 -2.119 -6.927 1.00 0.77 N ATOM 0 H LYS A 19 -2.996 -2.772 -4.842 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.791 -1.386 -3.689 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.537 -3.258 -5.240 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.415 -2.397 -6.489 1.00 0.14 H new ATOM 0 HG2 LYS A 19 0.855 -2.196 -7.094 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.433 -0.636 -6.419 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.472 -1.246 -4.269 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.820 -2.856 -4.867 1.00 0.21 H new ATOM 0 HE2 LYS A 19 2.902 -0.271 -6.065 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.794 -1.332 -4.993 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.463 -1.924 -7.126 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 3.341 -3.130 -6.715 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 2.888 -1.870 -7.758 1.00 0.77 H new ATOM 274 N VAL A 20 -1.373 0.985 -4.214 1.00 0.12 N ATOM 275 CA VAL A 20 -1.528 2.391 -4.579 1.00 0.13 C ATOM 276 C VAL A 20 -0.329 2.881 -5.377 1.00 0.13 C ATOM 277 O VAL A 20 -0.464 3.728 -6.262 1.00 0.15 O ATOM 278 CB VAL A 20 -1.736 3.310 -3.350 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.202 3.687 -3.202 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.227 2.654 -2.075 1.00 0.21 C ATOM 0 H VAL A 20 -1.063 0.829 -3.255 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.427 2.447 -5.193 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.157 4.218 -3.516 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.326 4.333 -2.333 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.534 4.215 -4.096 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.798 2.784 -3.071 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.388 3.325 -1.231 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.766 1.722 -1.905 1.00 0.21 H new ATOM 0 HG23 VAL A 20 -0.162 2.444 -2.174 1.00 0.21 H new ATOM 290 N GLY A 21 0.840 2.347 -5.063 1.00 0.14 N ATOM 291 CA GLY A 21 2.047 2.741 -5.762 1.00 0.17 C ATOM 292 C GLY A 21 3.283 2.134 -5.138 1.00 0.16 C ATOM 293 O GLY A 21 3.197 1.104 -4.474 1.00 0.20 O ATOM 0 H GLY A 21 0.976 1.646 -4.335 1.00 0.14 H new ATOM 0 HA2 GLY A 21 1.979 2.434 -6.806 1.00 0.17 H new ATOM 0 HA3 GLY A 21 2.133 3.828 -5.754 1.00 0.17 H new ATOM 297 N SER A 22 4.424 2.769 -5.340 1.00 0.21 N ATOM 298 CA SER A 22 5.683 2.289 -4.790 1.00 0.23 C ATOM 299 C SER A 22 5.989 2.929 -3.441 1.00 0.29 C ATOM 300 O SER A 22 5.661 4.093 -3.196 1.00 0.57 O ATOM 301 CB SER A 22 6.817 2.555 -5.777 1.00 0.31 C ATOM 302 OG SER A 22 6.495 3.641 -6.634 1.00 1.01 O ATOM 0 H SER A 22 4.506 3.627 -5.886 1.00 0.21 H new ATOM 0 HA SER A 22 5.592 1.215 -4.628 1.00 0.23 H new ATOM 0 HB2 SER A 22 7.735 2.775 -5.232 1.00 0.31 H new ATOM 0 HB3 SER A 22 7.006 1.661 -6.371 1.00 0.31 H new ATOM 0 HG SER A 22 7.235 3.796 -7.257 1.00 1.01 H new ATOM 308 N CYS A 23 6.626 2.158 -2.578 1.00 0.27 N ATOM 309 CA CYS A 23 7.005 2.617 -1.253 1.00 0.30 C ATOM 310 C CYS A 23 8.482 2.976 -1.246 1.00 0.32 C ATOM 311 O CYS A 23 9.103 3.092 -2.303 1.00 0.34 O ATOM 312 CB CYS A 23 6.728 1.509 -0.239 1.00 0.33 C ATOM 313 SG CYS A 23 7.249 1.872 1.474 1.00 1.16 S ATOM 0 H CYS A 23 6.896 1.194 -2.776 1.00 0.27 H new ATOM 0 HA CYS A 23 6.424 3.500 -0.986 1.00 0.30 H new ATOM 0 HB2 CYS A 23 5.659 1.298 -0.239 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.232 0.601 -0.570 1.00 0.33 H new ATOM 365 N ARG A 27 10.029 -1.362 -1.799 1.00 0.30 N ATOM 366 CA ARG A 27 8.759 -1.604 -1.129 1.00 0.21 C ATOM 367 C ARG A 27 7.573 -1.192 -1.973 1.00 0.17 C ATOM 368 O ARG A 27 7.694 -0.384 -2.895 1.00 0.21 O ATOM 369 CB ARG A 27 8.720 -0.932 0.237 1.00 0.25 C ATOM 370 CG ARG A 27 9.540 -1.689 1.250 1.00 0.27 C ATOM 371 CD ARG A 27 9.386 -1.141 2.655 1.00 0.31 C ATOM 372 NE ARG A 27 10.029 0.159 2.841 1.00 0.37 N ATOM 373 CZ ARG A 27 10.121 0.750 4.041 1.00 0.51 C ATOM 374 NH1 ARG A 27 9.546 0.187 5.097 1.00 0.64 N ATOM 375 NH2 ARG A 27 10.772 1.896 4.194 1.00 0.59 N ATOM 0 HA ARG A 27 8.682 -2.681 -0.981 1.00 0.21 H new ATOM 0 HB2 ARG A 27 9.096 0.088 0.153 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.688 -0.864 0.581 1.00 0.25 H new ATOM 0 HG2 ARG A 27 9.245 -2.738 1.239 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.591 -1.651 0.963 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.325 -1.051 2.888 1.00 0.31 H new ATOM 0 HD3 ARG A 27 9.809 -1.853 3.364 1.00 0.31 H new ATOM 0 HE ARG A 27 10.422 0.634 2.028 1.00 0.37 H new ATOM 0 HH11 ARG A 27 9.037 -0.691 4.993 1.00 0.64 H new ATOM 0 HH12 ARG A 27 9.613 0.632 6.012 1.00 0.64 H new ATOM 0 HH21 ARG A 27 11.214 2.343 3.390 1.00 0.59 H new ATOM 0 HH22 ARG A 27 10.831 2.330 5.115 1.00 0.59 H new ATOM 389 N SER A 28 6.428 -1.759 -1.642 1.00 0.12 N ATOM 390 CA SER A 28 5.201 -1.481 -2.344 1.00 0.10 C ATOM 391 C SER A 28 4.269 -0.686 -1.445 1.00 0.07 C ATOM 392 O SER A 28 4.157 -0.966 -0.248 1.00 0.08 O ATOM 393 CB SER A 28 4.557 -2.802 -2.772 1.00 0.11 C ATOM 394 OG SER A 28 5.418 -3.532 -3.630 1.00 0.68 O ATOM 0 H SER A 28 6.328 -2.426 -0.877 1.00 0.12 H new ATOM 0 HA SER A 28 5.404 -0.887 -3.235 1.00 0.10 H new ATOM 0 HB2 SER A 28 4.324 -3.399 -1.891 1.00 0.11 H new ATOM 0 HB3 SER A 28 3.614 -2.603 -3.281 1.00 0.11 H new ATOM 0 HG SER A 28 4.986 -4.373 -3.889 1.00 0.68 H new ATOM 400 N CYS A 29 3.609 0.299 -2.017 1.00 0.08 N ATOM 401 CA CYS A 29 2.688 1.127 -1.268 1.00 0.08 C ATOM 402 C CYS A 29 1.293 0.545 -1.381 1.00 0.08 C ATOM 403 O CYS A 29 0.796 0.298 -2.485 1.00 0.10 O ATOM 404 CB CYS A 29 2.724 2.569 -1.778 1.00 0.14 C ATOM 405 SG CYS A 29 3.483 3.732 -0.604 1.00 0.72 S ATOM 0 H CYS A 29 3.694 0.546 -3.003 1.00 0.08 H new ATOM 0 HA CYS A 29 2.983 1.142 -0.219 1.00 0.08 H new ATOM 0 HB2 CYS A 29 3.276 2.601 -2.717 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.707 2.895 -1.995 1.00 0.14 H new ATOM 410 N CYS A 30 0.679 0.300 -0.236 1.00 0.07 N ATOM 411 CA CYS A 30 -0.634 -0.291 -0.193 1.00 0.10 C ATOM 412 C CYS A 30 -1.619 0.630 0.488 1.00 0.09 C ATOM 413 O CYS A 30 -1.279 1.378 1.407 1.00 0.14 O ATOM 414 CB CYS A 30 -0.557 -1.623 0.535 1.00 0.13 C ATOM 415 SG CYS A 30 0.973 -2.538 0.171 1.00 0.16 S ATOM 0 H CYS A 30 1.079 0.506 0.680 1.00 0.07 H new ATOM 0 HA CYS A 30 -0.985 -0.454 -1.212 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.624 -1.449 1.609 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.415 -2.234 0.257 1.00 0.13 H new ATOM 420 N ALA A 31 -2.831 0.562 0.014 1.00 0.10 N ATOM 421 CA ALA A 31 -3.920 1.356 0.515 1.00 0.10 C ATOM 422 C ALA A 31 -5.142 0.469 0.582 1.00 0.09 C ATOM 423 O ALA A 31 -5.075 -0.679 0.173 1.00 0.08 O ATOM 424 CB ALA A 31 -4.138 2.562 -0.369 1.00 0.12 C ATOM 0 H ALA A 31 -3.097 -0.061 -0.749 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.701 1.738 1.512 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -4.965 3.155 0.022 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.233 3.169 -0.386 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.373 2.233 -1.381 1.00 0.12 H new ATOM 430 N TRP A 32 -6.225 0.953 1.135 1.00 0.09 N ATOM 431 CA TRP A 32 -7.409 0.142 1.265 1.00 0.09 C ATOM 432 C TRP A 32 -8.331 0.241 0.034 1.00 0.09 C ATOM 433 O TRP A 32 -8.498 1.295 -0.553 1.00 0.15 O ATOM 434 CB TRP A 32 -8.120 0.520 2.554 1.00 0.11 C ATOM 435 CG TRP A 32 -7.673 -0.290 3.718 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.726 0.025 4.646 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.147 -1.579 4.043 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.605 -1.006 5.550 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.471 -2.009 5.191 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.090 -2.399 3.460 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.718 -3.252 5.770 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.342 -3.633 4.024 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.658 -4.050 5.172 1.00 0.43 C ATOM 0 H TRP A 32 -6.312 1.901 1.501 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.116 -0.907 1.314 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -7.946 1.575 2.763 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.195 0.394 2.421 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.157 0.943 4.669 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -5.976 -1.022 6.353 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.623 -2.081 2.576 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.190 -3.574 6.655 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -10.076 -4.285 3.574 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -8.875 -5.020 5.595 1.00 0.43 H new ATOM 454 N PRO A 33 -8.883 -0.897 -0.396 1.00 0.13 N ATOM 455 CA PRO A 33 -9.759 -1.031 -1.590 1.00 0.15 C ATOM 456 C PRO A 33 -11.035 -0.166 -1.623 1.00 0.19 C ATOM 457 O PRO A 33 -11.641 -0.042 -2.684 1.00 0.27 O ATOM 458 CB PRO A 33 -10.180 -2.507 -1.536 1.00 0.17 C ATOM 459 CG PRO A 33 -9.904 -2.917 -0.134 1.00 0.21 C ATOM 460 CD PRO A 33 -8.641 -2.210 0.202 1.00 0.25 C ATOM 0 HA PRO A 33 -9.207 -0.697 -2.469 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.234 -2.629 -1.786 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.612 -3.109 -2.246 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.715 -2.627 0.534 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.792 -3.998 -0.048 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.478 -2.148 1.278 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.767 -2.702 -0.225 1.00 0.25 H new ATOM 468 N TRP A 34 -11.472 0.378 -0.486 1.00 0.17 N ATOM 469 CA TRP A 34 -12.723 1.174 -0.430 1.00 0.21 C ATOM 470 C TRP A 34 -13.072 1.849 -1.752 1.00 0.25 C ATOM 471 O TRP A 34 -14.246 1.995 -2.093 1.00 0.32 O ATOM 472 CB TRP A 34 -12.669 2.256 0.656 1.00 0.21 C ATOM 473 CG TRP A 34 -11.303 2.506 1.189 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.902 2.299 2.466 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.156 2.999 0.478 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.589 2.610 2.595 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.098 3.029 1.393 1.00 0.14 C ATOM 478 CE3 TRP A 34 -9.907 3.401 -0.838 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.817 3.434 1.042 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.636 3.802 -1.191 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.604 3.809 -0.259 1.00 0.15 C ATOM 0 H TRP A 34 -10.990 0.289 0.409 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.498 0.444 -0.195 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -13.065 3.186 0.249 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.322 1.964 1.479 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.535 1.939 3.264 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -9.050 2.541 3.459 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.701 3.397 -1.570 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -7.017 3.453 1.768 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.439 4.115 -2.206 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.615 4.116 -0.566 1.00 0.15 H new ATOM 492 N ASN A 35 -12.057 2.290 -2.462 1.00 0.23 N ATOM 493 CA ASN A 35 -12.238 2.993 -3.719 1.00 0.28 C ATOM 494 C ASN A 35 -10.963 2.923 -4.532 1.00 0.31 C ATOM 495 O ASN A 35 -10.651 3.808 -5.334 1.00 0.61 O ATOM 496 CB ASN A 35 -12.609 4.442 -3.416 1.00 0.35 C ATOM 497 CG ASN A 35 -11.475 5.247 -2.787 1.00 0.80 C ATOM 498 OD1 ASN A 35 -10.513 5.636 -3.453 1.00 1.90 O ATOM 499 ND2 ASN A 35 -11.570 5.486 -1.482 1.00 0.41 N ATOM 0 H ASN A 35 -11.082 2.173 -2.187 1.00 0.23 H new ATOM 0 HA ASN A 35 -13.036 2.531 -4.300 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -12.919 4.929 -4.340 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -13.468 4.455 -2.745 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -10.834 6.005 -1.004 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -12.379 5.150 -0.960 1.00 0.41 H new ATOM 506 N ALA A 36 -10.236 1.851 -4.320 1.00 0.36 N ATOM 507 CA ALA A 36 -8.984 1.622 -5.010 1.00 0.38 C ATOM 508 C ALA A 36 -8.908 0.183 -5.497 1.00 0.56 C ATOM 509 O ALA A 36 -9.517 -0.689 -4.847 1.00 1.32 O ATOM 510 CB ALA A 36 -7.817 1.950 -4.094 1.00 0.34 C ATOM 511 OXT ALA A 36 -8.268 -0.063 -6.541 1.00 1.24 O ATOM 0 H ALA A 36 -10.494 1.112 -3.665 1.00 0.36 H new ATOM 0 HA ALA A 36 -8.930 2.277 -5.880 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -6.880 1.775 -4.622 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -7.874 2.996 -3.793 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.859 1.315 -3.209 1.00 0.34 H new