USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 20 THR OG1 : rot -17:sc= -2.76! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -136:sc= -3.31! (180deg=-7.94!) USER MOD Set 1.3: A 29 ASN : amide:sc= -0.807 K(o=-6.9,f=-11!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -0.951 K(o=-1.8,f=-14!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -145:sc= -0.894! (180deg=-3.16!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -119:sc= 0.0292 (180deg=-0.0249) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -1.99! (180deg=-2.72!) USER MOD Single : A 23 ASN : amide:sc= -4.56! C(o=-4.6!,f=-4.8!) USER MOD Single : A 32 LYS NZ :NH3+ -130:sc= 0.371! (180deg=-6.97!) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= -4.43! (180deg=-9.34!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.021 7.580 -1.941 1.00 0.40 N ATOM 38 CA GLY A 4 3.869 6.703 -0.779 1.00 0.36 C ATOM 39 C GLY A 4 3.350 5.343 -1.211 1.00 0.29 C ATOM 40 O GLY A 4 3.656 4.327 -0.603 1.00 0.29 O ATOM 0 HA2 GLY A 4 4.827 6.590 -0.272 1.00 0.36 H new ATOM 0 HA3 GLY A 4 3.181 7.152 -0.063 1.00 0.36 H new ATOM 44 N CYS A 5 2.567 5.343 -2.281 1.00 0.30 N ATOM 45 CA CYS A 5 2.000 4.118 -2.823 1.00 0.31 C ATOM 46 C CYS A 5 3.094 3.140 -3.222 1.00 0.28 C ATOM 47 O CYS A 5 2.867 1.936 -3.267 1.00 0.32 O ATOM 48 CB CYS A 5 1.158 4.447 -4.045 1.00 0.37 C ATOM 49 SG CYS A 5 0.293 6.012 -3.769 1.00 0.39 S ATOM 0 H CYS A 5 2.309 6.186 -2.794 1.00 0.30 H new ATOM 0 HA CYS A 5 1.383 3.656 -2.052 1.00 0.31 H new ATOM 0 HB2 CYS A 5 1.792 4.519 -4.929 1.00 0.37 H new ATOM 0 HB3 CYS A 5 0.440 3.649 -4.232 1.00 0.37 H new ATOM 54 N ALA A 6 4.275 3.669 -3.494 1.00 0.25 N ATOM 55 CA ALA A 6 5.416 2.838 -3.857 1.00 0.27 C ATOM 56 C ALA A 6 6.133 2.431 -2.578 1.00 0.24 C ATOM 57 O ALA A 6 6.497 1.270 -2.383 1.00 0.30 O ATOM 58 CB ALA A 6 6.367 3.612 -4.776 1.00 0.31 C ATOM 0 H ALA A 6 4.471 4.670 -3.471 1.00 0.25 H new ATOM 0 HA ALA A 6 5.077 1.952 -4.394 1.00 0.27 H new ATOM 0 HB1 ALA A 6 7.214 2.979 -5.039 1.00 0.31 H new ATOM 0 HB2 ALA A 6 5.838 3.905 -5.683 1.00 0.31 H new ATOM 0 HB3 ALA A 6 6.726 4.503 -4.261 1.00 0.31 H new ATOM 64 N GLU A 7 6.294 3.404 -1.693 1.00 0.22 N ATOM 65 CA GLU A 7 6.933 3.160 -0.406 1.00 0.27 C ATOM 66 C GLU A 7 6.042 2.255 0.445 1.00 0.28 C ATOM 67 O GLU A 7 6.524 1.393 1.181 1.00 0.39 O ATOM 68 CB GLU A 7 7.174 4.488 0.322 1.00 0.36 C ATOM 69 CG GLU A 7 8.178 5.340 -0.467 1.00 0.39 C ATOM 70 CD GLU A 7 7.499 5.984 -1.671 1.00 0.44 C ATOM 71 OE1 GLU A 7 6.900 7.030 -1.499 1.00 0.65 O ATOM 72 OE2 GLU A 7 7.586 5.418 -2.747 1.00 0.67 O ATOM 0 H GLU A 7 5.992 4.367 -1.841 1.00 0.22 H new ATOM 0 HA GLU A 7 7.893 2.670 -0.571 1.00 0.27 H new ATOM 0 HB2 GLU A 7 6.234 5.028 0.433 1.00 0.36 H new ATOM 0 HB3 GLU A 7 7.554 4.299 1.326 1.00 0.36 H new ATOM 0 HG2 GLU A 7 8.596 6.112 0.179 1.00 0.39 H new ATOM 0 HG3 GLU A 7 9.009 4.719 -0.800 1.00 0.39 H new ATOM 79 N CYS A 8 4.731 2.464 0.333 1.00 0.25 N ATOM 80 CA CYS A 8 3.757 1.677 1.086 1.00 0.28 C ATOM 81 C CYS A 8 4.030 0.181 0.946 1.00 0.28 C ATOM 82 O CYS A 8 4.295 -0.498 1.937 1.00 0.31 O ATOM 83 CB CYS A 8 2.336 2.005 0.631 1.00 0.32 C ATOM 84 SG CYS A 8 1.407 2.619 2.050 1.00 0.45 S ATOM 0 H CYS A 8 4.319 3.173 -0.273 1.00 0.25 H new ATOM 0 HA CYS A 8 3.856 1.940 2.139 1.00 0.28 H new ATOM 0 HB2 CYS A 8 2.355 2.753 -0.161 1.00 0.32 H new ATOM 0 HB3 CYS A 8 1.856 1.117 0.219 1.00 0.32 H new ATOM 89 N PRO A 9 4.002 -0.345 -0.258 1.00 0.29 N ATOM 90 CA PRO A 9 4.289 -1.785 -0.491 1.00 0.34 C ATOM 91 C PRO A 9 5.678 -2.116 0.041 1.00 0.32 C ATOM 92 O PRO A 9 5.873 -3.121 0.725 1.00 0.35 O ATOM 93 CB PRO A 9 4.202 -1.961 -2.014 1.00 0.43 C ATOM 94 CG PRO A 9 4.200 -0.585 -2.593 1.00 0.37 C ATOM 95 CD PRO A 9 3.698 0.359 -1.502 1.00 0.32 C ATOM 0 HA PRO A 9 3.595 -2.453 0.019 1.00 0.34 H new ATOM 0 HB2 PRO A 9 5.047 -2.539 -2.388 1.00 0.43 H new ATOM 0 HB3 PRO A 9 3.297 -2.502 -2.292 1.00 0.43 H new ATOM 0 HG2 PRO A 9 5.201 -0.302 -2.917 1.00 0.37 H new ATOM 0 HG3 PRO A 9 3.555 -0.537 -3.471 1.00 0.37 H new ATOM 0 HD2 PRO A 9 4.201 1.325 -1.547 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.630 0.551 -1.601 1.00 0.32 H new ATOM 103 N MET A 10 6.631 -1.224 -0.233 1.00 0.32 N ATOM 104 CA MET A 10 7.986 -1.395 0.269 1.00 0.36 C ATOM 105 C MET A 10 7.932 -1.531 1.790 1.00 0.32 C ATOM 106 O MET A 10 8.678 -2.305 2.387 1.00 0.38 O ATOM 107 CB MET A 10 8.848 -0.188 -0.120 1.00 0.41 C ATOM 108 CG MET A 10 9.421 -0.382 -1.529 1.00 0.57 C ATOM 109 SD MET A 10 11.055 -1.147 -1.405 1.00 1.49 S ATOM 110 CE MET A 10 11.841 -0.259 -2.771 1.00 2.01 C ATOM 0 H MET A 10 6.487 -0.385 -0.795 1.00 0.32 H new ATOM 0 HA MET A 10 8.430 -2.290 -0.166 1.00 0.36 H new ATOM 0 HB2 MET A 10 8.250 0.722 -0.084 1.00 0.41 H new ATOM 0 HB3 MET A 10 9.659 -0.065 0.597 1.00 0.41 H new ATOM 0 HG2 MET A 10 8.756 -1.010 -2.122 1.00 0.57 H new ATOM 0 HG3 MET A 10 9.493 0.578 -2.041 1.00 0.57 H new ATOM 0 HE1 MET A 10 12.876 -0.587 -2.870 1.00 2.01 H new ATOM 0 HE2 MET A 10 11.304 -0.466 -3.697 1.00 2.01 H new ATOM 0 HE3 MET A 10 11.817 0.812 -2.570 1.00 2.01 H new ATOM 120 N HIS A 11 7.008 -0.787 2.404 1.00 0.29 N ATOM 121 CA HIS A 11 6.821 -0.842 3.855 1.00 0.31 C ATOM 122 C HIS A 11 5.878 -1.990 4.219 1.00 0.27 C ATOM 123 O HIS A 11 5.374 -2.076 5.343 1.00 0.31 O ATOM 124 CB HIS A 11 6.252 0.484 4.373 1.00 0.37 C ATOM 125 CG HIS A 11 6.835 0.789 5.729 1.00 0.49 C ATOM 126 ND1 HIS A 11 7.063 -0.194 6.681 1.00 0.74 N ATOM 127 CD2 HIS A 11 7.242 1.967 6.303 1.00 0.92 C ATOM 128 CE1 HIS A 11 7.584 0.407 7.768 1.00 0.85 C ATOM 129 NE2 HIS A 11 7.713 1.725 7.589 1.00 1.00 N ATOM 0 H HIS A 11 6.381 -0.143 1.921 1.00 0.29 H new ATOM 0 HA HIS A 11 7.790 -1.013 4.323 1.00 0.31 H new ATOM 0 HB2 HIS A 11 6.486 1.289 3.676 1.00 0.37 H new ATOM 0 HB3 HIS A 11 5.166 0.424 4.438 1.00 0.37 H new ATOM 0 HD2 HIS A 11 7.203 2.936 5.828 1.00 0.92 H new ATOM 0 HE1 HIS A 11 7.863 -0.112 8.673 1.00 0.85 H new ATOM 0 HE2 HIS A 11 8.079 2.407 8.253 1.00 1.00 H new ATOM 137 N CYS A 12 5.668 -2.886 3.262 1.00 0.25 N ATOM 138 CA CYS A 12 4.813 -4.051 3.468 1.00 0.23 C ATOM 139 C CYS A 12 5.683 -5.259 3.778 1.00 0.24 C ATOM 140 O CYS A 12 6.809 -5.360 3.295 1.00 0.28 O ATOM 141 CB CYS A 12 3.954 -4.332 2.241 1.00 0.26 C ATOM 142 SG CYS A 12 2.307 -4.851 2.781 1.00 0.31 S ATOM 0 H CYS A 12 6.080 -2.828 2.331 1.00 0.25 H new ATOM 0 HA CYS A 12 4.144 -3.848 4.304 1.00 0.23 H new ATOM 0 HB2 CYS A 12 3.882 -3.440 1.619 1.00 0.26 H new ATOM 0 HB3 CYS A 12 4.413 -5.110 1.631 1.00 0.26 H new ATOM 147 N LYS A 13 5.184 -6.149 4.618 1.00 0.27 N ATOM 148 CA LYS A 13 5.966 -7.314 5.014 1.00 0.31 C ATOM 149 C LYS A 13 5.639 -8.527 4.139 1.00 0.30 C ATOM 150 O LYS A 13 4.479 -8.798 3.819 1.00 0.29 O ATOM 151 CB LYS A 13 5.700 -7.636 6.493 1.00 0.40 C ATOM 152 CG LYS A 13 5.344 -6.351 7.267 1.00 0.45 C ATOM 153 CD LYS A 13 6.496 -5.333 7.167 1.00 0.49 C ATOM 154 CE LYS A 13 6.071 -3.998 7.794 1.00 0.59 C ATOM 155 NZ LYS A 13 6.683 -2.869 7.028 1.00 0.55 N ATOM 0 H LYS A 13 4.255 -6.092 5.036 1.00 0.27 H new ATOM 0 HA LYS A 13 7.022 -7.082 4.878 1.00 0.31 H new ATOM 0 HB2 LYS A 13 4.885 -8.355 6.574 1.00 0.40 H new ATOM 0 HB3 LYS A 13 6.581 -8.102 6.935 1.00 0.40 H new ATOM 0 HG2 LYS A 13 4.429 -5.917 6.864 1.00 0.45 H new ATOM 0 HG3 LYS A 13 5.150 -6.590 8.313 1.00 0.45 H new ATOM 0 HD2 LYS A 13 7.379 -5.719 7.676 1.00 0.49 H new ATOM 0 HD3 LYS A 13 6.771 -5.183 6.123 1.00 0.49 H new ATOM 0 HE2 LYS A 13 4.985 -3.910 7.786 1.00 0.59 H new ATOM 0 HE3 LYS A 13 6.386 -3.957 8.837 1.00 0.59 H new ATOM 0 HZ1 LYS A 13 6.923 -2.096 7.681 1.00 0.55 H new ATOM 0 HZ2 LYS A 13 7.546 -3.200 6.552 1.00 0.55 H new ATOM 0 HZ3 LYS A 13 6.006 -2.525 6.317 1.00 0.55 H new ATOM 169 N GLY A 14 6.698 -9.230 3.740 1.00 0.35 N ATOM 170 CA GLY A 14 6.593 -10.410 2.877 1.00 0.37 C ATOM 171 C GLY A 14 5.399 -11.297 3.229 1.00 0.32 C ATOM 172 O GLY A 14 5.070 -11.475 4.400 1.00 0.36 O ATOM 0 H GLY A 14 7.655 -8.999 4.005 1.00 0.35 H new ATOM 0 HA2 GLY A 14 6.508 -10.089 1.839 1.00 0.37 H new ATOM 0 HA3 GLY A 14 7.510 -10.995 2.955 1.00 0.37 H new ATOM 176 N LYS A 15 4.770 -11.850 2.185 1.00 0.33 N ATOM 177 CA LYS A 15 3.612 -12.746 2.330 1.00 0.34 C ATOM 178 C LYS A 15 2.289 -11.991 2.174 1.00 0.30 C ATOM 179 O LYS A 15 1.259 -12.599 1.867 1.00 0.36 O ATOM 180 CB LYS A 15 3.652 -13.471 3.685 1.00 0.39 C ATOM 181 CG LYS A 15 2.936 -14.820 3.581 1.00 0.56 C ATOM 182 CD LYS A 15 1.601 -14.749 4.327 1.00 0.84 C ATOM 183 CE LYS A 15 0.724 -15.935 3.925 1.00 1.68 C ATOM 184 NZ LYS A 15 0.066 -15.626 2.619 1.00 2.42 N ATOM 0 H LYS A 15 5.047 -11.690 1.217 1.00 0.33 H new ATOM 0 HA LYS A 15 3.672 -13.485 1.531 1.00 0.34 H new ATOM 0 HB2 LYS A 15 4.686 -13.622 3.995 1.00 0.39 H new ATOM 0 HB3 LYS A 15 3.177 -12.856 4.449 1.00 0.39 H new ATOM 0 HG2 LYS A 15 2.767 -15.074 2.535 1.00 0.56 H new ATOM 0 HG3 LYS A 15 3.559 -15.608 4.004 1.00 0.56 H new ATOM 0 HD2 LYS A 15 1.773 -14.760 5.403 1.00 0.84 H new ATOM 0 HD3 LYS A 15 1.093 -13.813 4.095 1.00 0.84 H new ATOM 0 HE2 LYS A 15 1.327 -16.839 3.839 1.00 1.68 H new ATOM 0 HE3 LYS A 15 -0.028 -16.125 4.691 1.00 1.68 H new ATOM 0 HZ1 LYS A 15 -0.967 -15.628 2.742 1.00 2.42 H new ATOM 0 HZ2 LYS A 15 0.374 -14.689 2.288 1.00 2.42 H new ATOM 0 HZ3 LYS A 15 0.333 -16.346 1.917 1.00 2.42 H new ATOM 198 N MET A 16 2.313 -10.672 2.372 1.00 0.25 N ATOM 199 CA MET A 16 1.098 -9.871 2.225 1.00 0.26 C ATOM 200 C MET A 16 1.406 -8.507 1.594 1.00 0.27 C ATOM 201 O MET A 16 1.777 -7.564 2.297 1.00 0.29 O ATOM 202 CB MET A 16 0.450 -9.675 3.603 1.00 0.32 C ATOM 203 CG MET A 16 -0.172 -10.991 4.080 1.00 0.47 C ATOM 204 SD MET A 16 -1.523 -10.627 5.226 1.00 0.77 S ATOM 205 CE MET A 16 -1.758 -12.309 5.855 1.00 1.62 C ATOM 0 H MET A 16 3.146 -10.143 2.630 1.00 0.25 H new ATOM 0 HA MET A 16 0.411 -10.400 1.564 1.00 0.26 H new ATOM 0 HB2 MET A 16 1.197 -9.335 4.320 1.00 0.32 H new ATOM 0 HB3 MET A 16 -0.315 -8.900 3.548 1.00 0.32 H new ATOM 0 HG2 MET A 16 -0.544 -11.561 3.229 1.00 0.47 H new ATOM 0 HG3 MET A 16 0.582 -11.607 4.571 1.00 0.47 H new ATOM 0 HE1 MET A 16 -2.562 -12.313 6.591 1.00 1.62 H new ATOM 0 HE2 MET A 16 -2.018 -12.973 5.030 1.00 1.62 H new ATOM 0 HE3 MET A 16 -0.836 -12.655 6.323 1.00 1.62 H new ATOM 215 N ALA A 17 1.219 -8.393 0.274 1.00 0.31 N ATOM 216 CA ALA A 17 1.470 -7.124 -0.427 1.00 0.37 C ATOM 217 C ALA A 17 0.176 -6.551 -0.996 1.00 0.34 C ATOM 218 O ALA A 17 -0.605 -7.262 -1.626 1.00 0.41 O ATOM 219 CB ALA A 17 2.481 -7.334 -1.556 1.00 0.52 C ATOM 0 H ALA A 17 0.899 -9.153 -0.326 1.00 0.31 H new ATOM 0 HA ALA A 17 1.877 -6.415 0.294 1.00 0.37 H new ATOM 0 HB1 ALA A 17 2.658 -6.387 -2.067 1.00 0.52 H new ATOM 0 HB2 ALA A 17 3.419 -7.703 -1.141 1.00 0.52 H new ATOM 0 HB3 ALA A 17 2.088 -8.061 -2.266 1.00 0.52 H new ATOM 225 N LYS A 18 -0.057 -5.264 -0.735 1.00 0.28 N ATOM 226 CA LYS A 18 -1.283 -4.612 -1.191 1.00 0.27 C ATOM 227 C LYS A 18 -1.154 -3.076 -1.176 1.00 0.24 C ATOM 228 O LYS A 18 -1.464 -2.427 -0.174 1.00 0.29 O ATOM 229 CB LYS A 18 -2.426 -5.058 -0.278 1.00 0.30 C ATOM 230 CG LYS A 18 -1.967 -5.000 1.187 1.00 0.27 C ATOM 231 CD LYS A 18 -1.187 -6.270 1.564 1.00 0.30 C ATOM 232 CE LYS A 18 -1.184 -6.453 3.085 1.00 0.26 C ATOM 233 NZ LYS A 18 0.225 -6.407 3.587 1.00 0.31 N ATOM 0 H LYS A 18 0.580 -4.659 -0.216 1.00 0.28 H new ATOM 0 HA LYS A 18 -1.480 -4.903 -2.223 1.00 0.27 H new ATOM 0 HB2 LYS A 18 -3.294 -4.415 -0.424 1.00 0.30 H new ATOM 0 HB3 LYS A 18 -2.735 -6.072 -0.533 1.00 0.30 H new ATOM 0 HG2 LYS A 18 -1.339 -4.123 1.342 1.00 0.27 H new ATOM 0 HG3 LYS A 18 -2.833 -4.892 1.840 1.00 0.27 H new ATOM 0 HD2 LYS A 18 -1.639 -7.139 1.086 1.00 0.30 H new ATOM 0 HD3 LYS A 18 -0.163 -6.200 1.196 1.00 0.30 H new ATOM 0 HE2 LYS A 18 -1.776 -5.670 3.558 1.00 0.26 H new ATOM 0 HE3 LYS A 18 -1.645 -7.405 3.349 1.00 0.26 H new ATOM 0 HZ1 LYS A 18 0.322 -7.038 4.408 1.00 0.31 H new ATOM 0 HZ2 LYS A 18 0.872 -6.717 2.834 1.00 0.31 H new ATOM 0 HZ3 LYS A 18 0.462 -5.434 3.868 1.00 0.31 H new ATOM 247 N PRO A 19 -0.700 -2.486 -2.260 1.00 0.25 N ATOM 248 CA PRO A 19 -0.517 -0.999 -2.358 1.00 0.27 C ATOM 249 C PRO A 19 -1.838 -0.228 -2.467 1.00 0.25 C ATOM 250 O PRO A 19 -2.490 -0.224 -3.516 1.00 0.37 O ATOM 251 CB PRO A 19 0.320 -0.826 -3.625 1.00 0.33 C ATOM 252 CG PRO A 19 -0.015 -2.008 -4.472 1.00 0.36 C ATOM 253 CD PRO A 19 -0.310 -3.162 -3.510 1.00 0.34 C ATOM 0 HA PRO A 19 -0.048 -0.596 -1.460 1.00 0.27 H new ATOM 0 HB2 PRO A 19 0.077 0.106 -4.134 1.00 0.33 H new ATOM 0 HB3 PRO A 19 1.385 -0.795 -3.394 1.00 0.33 H new ATOM 0 HG2 PRO A 19 -0.878 -1.800 -5.105 1.00 0.36 H new ATOM 0 HG3 PRO A 19 0.813 -2.258 -5.135 1.00 0.36 H new ATOM 0 HD2 PRO A 19 -1.109 -3.801 -3.885 1.00 0.34 H new ATOM 0 HD3 PRO A 19 0.565 -3.796 -3.366 1.00 0.34 H new ATOM 261 N THR A 20 -2.214 0.437 -1.375 1.00 0.25 N ATOM 262 CA THR A 20 -3.447 1.225 -1.341 1.00 0.23 C ATOM 263 C THR A 20 -3.133 2.703 -1.118 1.00 0.21 C ATOM 264 O THR A 20 -2.362 3.049 -0.219 1.00 0.34 O ATOM 265 CB THR A 20 -4.347 0.733 -0.206 1.00 0.26 C ATOM 266 OG1 THR A 20 -3.748 1.069 1.037 1.00 0.31 O ATOM 267 CG2 THR A 20 -4.505 -0.783 -0.282 1.00 0.34 C ATOM 0 H THR A 20 -1.684 0.446 -0.503 1.00 0.25 H new ATOM 0 HA THR A 20 -3.956 1.106 -2.298 1.00 0.23 H new ATOM 0 HB THR A 20 -5.326 1.203 -0.296 1.00 0.26 H new ATOM 0 HG1 THR A 20 -2.800 1.276 0.898 1.00 0.31 H new ATOM 0 HG21 THR A 20 -5.147 -1.123 0.530 1.00 0.34 H new ATOM 0 HG22 THR A 20 -4.954 -1.055 -1.237 1.00 0.34 H new ATOM 0 HG23 THR A 20 -3.527 -1.256 -0.193 1.00 0.34 H new ATOM 275 N CYS A 21 -3.735 3.568 -1.935 1.00 0.21 N ATOM 276 CA CYS A 21 -3.515 5.011 -1.814 1.00 0.23 C ATOM 277 C CYS A 21 -4.827 5.786 -1.970 1.00 0.26 C ATOM 278 O CYS A 21 -5.575 5.589 -2.934 1.00 0.35 O ATOM 279 CB CYS A 21 -2.524 5.475 -2.880 1.00 0.26 C ATOM 280 SG CYS A 21 -0.879 5.669 -2.160 1.00 0.32 S ATOM 0 H CYS A 21 -4.374 3.298 -2.683 1.00 0.21 H new ATOM 0 HA CYS A 21 -3.112 5.209 -0.821 1.00 0.23 H new ATOM 0 HB2 CYS A 21 -2.489 4.751 -3.694 1.00 0.26 H new ATOM 0 HB3 CYS A 21 -2.856 6.421 -3.308 1.00 0.26 H new ATOM 285 N GLU A 22 -5.099 6.663 -1.010 1.00 0.24 N ATOM 286 CA GLU A 22 -6.303 7.472 -1.020 1.00 0.29 C ATOM 287 C GLU A 22 -5.999 8.880 -0.508 1.00 0.32 C ATOM 288 O GLU A 22 -5.715 9.076 0.667 1.00 0.39 O ATOM 289 CB GLU A 22 -7.397 6.807 -0.174 1.00 0.33 C ATOM 290 CG GLU A 22 -6.789 5.762 0.776 1.00 0.35 C ATOM 291 CD GLU A 22 -6.620 4.430 0.049 1.00 0.43 C ATOM 292 OE1 GLU A 22 -7.577 3.980 -0.563 1.00 0.62 O ATOM 293 OE2 GLU A 22 -5.534 3.880 0.104 1.00 0.53 O ATOM 0 H GLU A 22 -4.491 6.830 -0.208 1.00 0.24 H new ATOM 0 HA GLU A 22 -6.666 7.552 -2.045 1.00 0.29 H new ATOM 0 HB2 GLU A 22 -7.929 7.564 0.402 1.00 0.33 H new ATOM 0 HB3 GLU A 22 -8.129 6.331 -0.826 1.00 0.33 H new ATOM 0 HG2 GLU A 22 -5.824 6.110 1.143 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -7.432 5.632 1.646 1.00 0.35 H new ATOM 300 N ASN A 23 -6.036 9.838 -1.422 1.00 0.41 N ATOM 301 CA ASN A 23 -5.753 11.252 -1.120 1.00 0.48 C ATOM 302 C ASN A 23 -4.354 11.405 -0.501 1.00 0.42 C ATOM 303 O ASN A 23 -4.161 12.043 0.529 1.00 0.48 O ATOM 304 CB ASN A 23 -6.873 11.856 -0.231 1.00 0.57 C ATOM 305 CG ASN A 23 -6.474 11.994 1.242 1.00 0.88 C ATOM 306 OD1 ASN A 23 -6.560 13.084 1.800 1.00 1.15 O ATOM 307 ND2 ASN A 23 -6.054 10.968 1.909 1.00 1.32 N ATOM 0 H ASN A 23 -6.263 9.666 -2.401 1.00 0.41 H new ATOM 0 HA ASN A 23 -5.749 11.821 -2.050 1.00 0.48 H new ATOM 0 HB2 ASN A 23 -7.145 12.837 -0.619 1.00 0.57 H new ATOM 0 HB3 ASN A 23 -7.761 11.228 -0.302 1.00 0.57 H new ATOM 0 HD21 ASN A 23 -5.797 11.068 2.891 1.00 1.32 H new ATOM 0 HD22 ASN A 23 -5.980 10.059 1.453 1.00 1.32 H new ATOM 314 N GLU A 24 -3.376 10.806 -1.178 1.00 0.42 N ATOM 315 CA GLU A 24 -1.977 10.854 -0.747 1.00 0.44 C ATOM 316 C GLU A 24 -1.742 10.036 0.525 1.00 0.39 C ATOM 317 O GLU A 24 -0.633 10.012 1.060 1.00 0.50 O ATOM 318 CB GLU A 24 -1.521 12.308 -0.556 1.00 0.47 C ATOM 319 CG GLU A 24 -1.476 13.027 -1.919 1.00 0.57 C ATOM 320 CD GLU A 24 -1.147 12.047 -3.044 1.00 0.64 C ATOM 321 OE1 GLU A 24 0.030 11.797 -3.268 1.00 0.93 O ATOM 322 OE2 GLU A 24 -2.076 11.549 -3.660 1.00 0.99 O ATOM 0 H GLU A 24 -3.528 10.276 -2.036 1.00 0.42 H new ATOM 0 HA GLU A 24 -1.375 10.402 -1.535 1.00 0.44 H new ATOM 0 HB2 GLU A 24 -2.204 12.827 0.116 1.00 0.47 H new ATOM 0 HB3 GLU A 24 -0.536 12.331 -0.090 1.00 0.47 H new ATOM 0 HG2 GLU A 24 -2.437 13.502 -2.115 1.00 0.57 H new ATOM 0 HG3 GLU A 24 -0.728 13.819 -1.892 1.00 0.57 H new ATOM 329 N VAL A 25 -2.773 9.329 0.983 1.00 0.33 N ATOM 330 CA VAL A 25 -2.634 8.478 2.163 1.00 0.34 C ATOM 331 C VAL A 25 -2.439 7.033 1.705 1.00 0.28 C ATOM 332 O VAL A 25 -3.374 6.390 1.224 1.00 0.37 O ATOM 333 CB VAL A 25 -3.872 8.590 3.065 1.00 0.43 C ATOM 334 CG1 VAL A 25 -3.812 7.520 4.160 1.00 0.51 C ATOM 335 CG2 VAL A 25 -3.902 9.971 3.722 1.00 0.63 C ATOM 0 H VAL A 25 -3.702 9.327 0.562 1.00 0.33 H new ATOM 0 HA VAL A 25 -1.770 8.802 2.743 1.00 0.34 H new ATOM 0 HB VAL A 25 -4.768 8.447 2.461 1.00 0.43 H new ATOM 0 HG11 VAL A 25 -4.692 7.603 4.798 1.00 0.51 H new ATOM 0 HG12 VAL A 25 -3.788 6.531 3.702 1.00 0.51 H new ATOM 0 HG13 VAL A 25 -2.914 7.664 4.760 1.00 0.51 H new ATOM 0 HG21 VAL A 25 -4.781 10.050 4.362 1.00 0.63 H new ATOM 0 HG22 VAL A 25 -3.002 10.108 4.322 1.00 0.63 H new ATOM 0 HG23 VAL A 25 -3.944 10.740 2.951 1.00 0.63 H new ATOM 345 N CYS A 26 -1.209 6.540 1.819 1.00 0.25 N ATOM 346 CA CYS A 26 -0.896 5.184 1.379 1.00 0.24 C ATOM 347 C CYS A 26 -0.930 4.182 2.531 1.00 0.24 C ATOM 348 O CYS A 26 -0.518 4.484 3.651 1.00 0.31 O ATOM 349 CB CYS A 26 0.491 5.157 0.740 1.00 0.31 C ATOM 350 SG CYS A 26 1.702 4.611 1.964 1.00 0.42 S ATOM 0 H CYS A 26 -0.419 7.054 2.209 1.00 0.25 H new ATOM 0 HA CYS A 26 -1.658 4.894 0.656 1.00 0.24 H new ATOM 0 HB2 CYS A 26 0.496 4.485 -0.118 1.00 0.31 H new ATOM 0 HB3 CYS A 26 0.753 6.148 0.370 1.00 0.31 H new ATOM 355 N LYS A 27 -1.410 2.975 2.233 1.00 0.22 N ATOM 356 CA LYS A 27 -1.480 1.902 3.231 1.00 0.25 C ATOM 357 C LYS A 27 -1.347 0.543 2.538 1.00 0.24 C ATOM 358 O LYS A 27 -1.594 0.426 1.331 1.00 0.29 O ATOM 359 CB LYS A 27 -2.815 1.929 4.003 1.00 0.29 C ATOM 360 CG LYS A 27 -3.252 3.371 4.319 1.00 0.33 C ATOM 361 CD LYS A 27 -4.788 3.475 4.314 1.00 0.42 C ATOM 362 CE LYS A 27 -5.377 2.855 3.037 1.00 0.52 C ATOM 363 NZ LYS A 27 -4.419 3.014 1.905 1.00 0.88 N ATOM 0 H LYS A 27 -1.756 2.713 1.310 1.00 0.22 H new ATOM 0 HA LYS A 27 -0.664 2.057 3.937 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -3.587 1.434 3.415 1.00 0.29 H new ATOM 0 HB3 LYS A 27 -2.712 1.367 4.931 1.00 0.29 H new ATOM 0 HG2 LYS A 27 -2.863 3.671 5.292 1.00 0.33 H new ATOM 0 HG3 LYS A 27 -2.832 4.056 3.582 1.00 0.33 H new ATOM 0 HD2 LYS A 27 -5.193 2.968 5.189 1.00 0.42 H new ATOM 0 HD3 LYS A 27 -5.086 4.521 4.386 1.00 0.42 H new ATOM 0 HE2 LYS A 27 -5.588 1.798 3.200 1.00 0.52 H new ATOM 0 HE3 LYS A 27 -6.324 3.336 2.793 1.00 0.52 H new ATOM 0 HZ1 LYS A 27 -4.934 3.319 1.054 1.00 0.88 H new ATOM 0 HZ2 LYS A 27 -3.705 3.729 2.152 1.00 0.88 H new ATOM 0 HZ3 LYS A 27 -3.949 2.105 1.718 1.00 0.88 H new ATOM 377 N CYS A 28 -0.990 -0.488 3.300 1.00 0.22 N ATOM 378 CA CYS A 28 -0.873 -1.829 2.735 1.00 0.22 C ATOM 379 C CYS A 28 -2.108 -2.650 3.108 1.00 0.22 C ATOM 380 O CYS A 28 -2.113 -3.362 4.114 1.00 0.27 O ATOM 381 CB CYS A 28 0.398 -2.528 3.226 1.00 0.26 C ATOM 382 SG CYS A 28 1.057 -3.549 1.881 1.00 0.32 S ATOM 0 H CYS A 28 -0.779 -0.423 4.296 1.00 0.22 H new ATOM 0 HA CYS A 28 -0.807 -1.744 1.650 1.00 0.22 H new ATOM 0 HB2 CYS A 28 1.138 -1.791 3.538 1.00 0.26 H new ATOM 0 HB3 CYS A 28 0.177 -3.146 4.096 1.00 0.26 H new ATOM 387 N ASN A 29 -3.155 -2.533 2.293 1.00 0.24 N ATOM 388 CA ASN A 29 -4.411 -3.251 2.546 1.00 0.27 C ATOM 389 C ASN A 29 -4.956 -3.909 1.273 1.00 0.26 C ATOM 390 O ASN A 29 -5.046 -3.286 0.220 1.00 0.32 O ATOM 391 CB ASN A 29 -5.462 -2.283 3.101 1.00 0.33 C ATOM 392 CG ASN A 29 -4.954 -1.622 4.376 1.00 0.54 C ATOM 393 OD1 ASN A 29 -4.379 -0.539 4.329 1.00 0.85 O ATOM 394 ND2 ASN A 29 -5.134 -2.208 5.521 1.00 1.00 N ATOM 0 H ASN A 29 -3.163 -1.952 1.455 1.00 0.24 H new ATOM 0 HA ASN A 29 -4.200 -4.035 3.273 1.00 0.27 H new ATOM 0 HB2 ASN A 29 -5.694 -1.521 2.356 1.00 0.33 H new ATOM 0 HB3 ASN A 29 -6.388 -2.820 3.306 1.00 0.33 H new ATOM 0 HD21 ASN A 29 -4.798 -1.768 6.378 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.612 -3.108 5.564 1.00 1.00 H new ATOM 401 N ILE A 30 -5.331 -5.173 1.393 1.00 0.29 N ATOM 402 CA ILE A 30 -5.883 -5.928 0.265 1.00 0.31 C ATOM 403 C ILE A 30 -7.269 -5.427 -0.129 1.00 0.31 C ATOM 404 O ILE A 30 -8.070 -5.027 0.716 1.00 0.32 O ATOM 405 CB ILE A 30 -5.934 -7.434 0.573 1.00 0.36 C ATOM 406 CG1 ILE A 30 -5.773 -7.669 2.077 1.00 0.37 C ATOM 407 CG2 ILE A 30 -4.816 -8.159 -0.183 1.00 0.40 C ATOM 408 CD1 ILE A 30 -4.296 -7.501 2.450 1.00 0.39 C ATOM 0 H ILE A 30 -5.265 -5.704 2.261 1.00 0.29 H new ATOM 0 HA ILE A 30 -5.213 -5.767 -0.579 1.00 0.31 H new ATOM 0 HB ILE A 30 -6.899 -7.826 0.252 1.00 0.36 H new ATOM 0 HG12 ILE A 30 -6.386 -6.962 2.637 1.00 0.37 H new ATOM 0 HG13 ILE A 30 -6.117 -8.669 2.341 1.00 0.37 H new ATOM 0 HG21 ILE A 30 -4.858 -9.225 0.040 1.00 0.40 H new ATOM 0 HG22 ILE A 30 -4.944 -8.007 -1.255 1.00 0.40 H new ATOM 0 HG23 ILE A 30 -3.850 -7.761 0.127 1.00 0.40 H new ATOM 0 HD11 ILE A 30 -4.170 -7.666 3.520 1.00 0.39 H new ATOM 0 HD12 ILE A 30 -3.697 -8.225 1.898 1.00 0.39 H new ATOM 0 HD13 ILE A 30 -3.970 -6.492 2.198 1.00 0.39 H new ATOM 420 N GLY A 31 -7.527 -5.455 -1.433 1.00 0.33 N ATOM 421 CA GLY A 31 -8.807 -5.003 -1.989 1.00 0.35 C ATOM 422 C GLY A 31 -8.631 -3.764 -2.865 1.00 0.33 C ATOM 423 O GLY A 31 -9.463 -3.478 -3.726 1.00 0.40 O ATOM 0 H GLY A 31 -6.864 -5.788 -2.133 1.00 0.33 H new ATOM 0 HA2 GLY A 31 -9.253 -5.805 -2.577 1.00 0.35 H new ATOM 0 HA3 GLY A 31 -9.499 -4.780 -1.177 1.00 0.35 H new ATOM 427 N LYS A 32 -7.528 -3.052 -2.662 1.00 0.29 N ATOM 428 CA LYS A 32 -7.225 -1.861 -3.455 1.00 0.32 C ATOM 429 C LYS A 32 -5.778 -1.921 -3.952 1.00 0.36 C ATOM 430 O LYS A 32 -4.853 -2.118 -3.163 1.00 0.45 O ATOM 431 CB LYS A 32 -7.443 -0.591 -2.623 1.00 0.34 C ATOM 432 CG LYS A 32 -7.518 0.627 -3.552 1.00 0.67 C ATOM 433 CD LYS A 32 -7.486 1.914 -2.719 1.00 0.58 C ATOM 434 CE LYS A 32 -7.423 3.129 -3.649 1.00 0.54 C ATOM 435 NZ LYS A 32 -7.539 4.378 -2.840 1.00 0.67 N ATOM 0 H LYS A 32 -6.827 -3.277 -1.956 1.00 0.29 H new ATOM 0 HA LYS A 32 -7.897 -1.832 -4.313 1.00 0.32 H new ATOM 0 HB2 LYS A 32 -8.363 -0.677 -2.044 1.00 0.34 H new ATOM 0 HB3 LYS A 32 -6.628 -0.467 -1.910 1.00 0.34 H new ATOM 0 HG2 LYS A 32 -6.683 0.615 -4.252 1.00 0.67 H new ATOM 0 HG3 LYS A 32 -8.432 0.589 -4.145 1.00 0.67 H new ATOM 0 HD2 LYS A 32 -8.373 1.972 -2.088 1.00 0.58 H new ATOM 0 HD3 LYS A 32 -6.622 1.907 -2.055 1.00 0.58 H new ATOM 0 HE2 LYS A 32 -6.485 3.128 -4.204 1.00 0.54 H new ATOM 0 HE3 LYS A 32 -8.228 3.082 -4.383 1.00 0.54 H new ATOM 0 HZ1 LYS A 32 -8.268 4.993 -3.254 1.00 0.67 H new ATOM 0 HZ2 LYS A 32 -7.804 4.136 -1.864 1.00 0.67 H new ATOM 0 HZ3 LYS A 32 -6.626 4.876 -2.838 1.00 0.67 H new ATOM 449 N LYS A 33 -5.587 -1.766 -5.262 1.00 0.47 N ATOM 450 CA LYS A 33 -4.243 -1.823 -5.843 1.00 0.56 C ATOM 451 C LYS A 33 -3.885 -0.508 -6.536 1.00 0.56 C ATOM 452 O LYS A 33 -4.287 -0.263 -7.681 1.00 0.96 O ATOM 453 CB LYS A 33 -4.168 -2.983 -6.846 1.00 0.77 C ATOM 454 CG LYS A 33 -2.870 -2.897 -7.665 1.00 0.87 C ATOM 455 CD LYS A 33 -3.207 -2.598 -9.135 1.00 1.02 C ATOM 456 CE LYS A 33 -2.213 -1.581 -9.702 1.00 1.05 C ATOM 457 NZ LYS A 33 -2.422 -0.266 -9.037 1.00 0.99 N ATOM 0 H LYS A 33 -6.335 -1.602 -5.935 1.00 0.47 H new ATOM 0 HA LYS A 33 -3.525 -1.985 -5.039 1.00 0.56 H new ATOM 0 HB2 LYS A 33 -4.209 -3.934 -6.316 1.00 0.77 H new ATOM 0 HB3 LYS A 33 -5.030 -2.952 -7.513 1.00 0.77 H new ATOM 0 HG2 LYS A 33 -2.225 -2.115 -7.263 1.00 0.87 H new ATOM 0 HG3 LYS A 33 -2.319 -3.834 -7.591 1.00 0.87 H new ATOM 0 HD2 LYS A 33 -3.173 -3.518 -9.719 1.00 1.02 H new ATOM 0 HD3 LYS A 33 -4.222 -2.209 -9.212 1.00 1.02 H new ATOM 0 HE2 LYS A 33 -1.191 -1.925 -9.541 1.00 1.05 H new ATOM 0 HE3 LYS A 33 -2.350 -1.483 -10.779 1.00 1.05 H new ATOM 0 HZ1 LYS A 33 -2.202 0.500 -9.705 1.00 0.99 H new ATOM 0 HZ2 LYS A 33 -3.413 -0.185 -8.732 1.00 0.99 H new ATOM 0 HZ3 LYS A 33 -1.798 -0.193 -8.208 1.00 0.99 H new ATOM 471 N ASP A 34 -3.116 0.327 -5.846 1.00 0.48 N ATOM 472 CA ASP A 34 -2.699 1.612 -6.406 1.00 0.45 C ATOM 473 C ASP A 34 -1.443 1.468 -7.272 1.00 0.76 C ATOM 474 O ASP A 34 -1.020 2.461 -7.844 1.00 0.97 O ATOM 475 CB ASP A 34 -2.430 2.600 -5.274 1.00 0.53 C ATOM 476 CG ASP A 34 -3.276 3.845 -5.475 1.00 1.07 C ATOM 477 OD1 ASP A 34 -4.458 3.783 -5.192 1.00 1.44 O ATOM 478 OD2 ASP A 34 -2.722 4.847 -5.904 1.00 1.45 O ATOM 479 OXT ASP A 34 -0.934 0.359 -7.371 1.00 0.88 O ATOM 0 H ASP A 34 -2.770 0.141 -4.905 1.00 0.48 H new ATOM 0 HA ASP A 34 -3.505 1.981 -7.040 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -2.663 2.141 -4.313 1.00 0.53 H new ATOM 0 HB3 ASP A 34 -1.373 2.865 -5.252 1.00 0.53 H new