USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 3 CYS SG : rot 164:sc= 0.236 USER MOD Set 1.2: A 6 CYS SG : rot -68:sc= -0.075 USER MOD Set 1.3: A 11 HIS : no HD1:sc= 0.00243 K(o=0.47,f=-0.083) USER MOD Set 1.4: A 16 CYS SG : rot -177:sc= 0.308 USER MOD Single : A 5 ASN : amide:sc= -0.023 K(o=-0.023,f=-0.97) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.561 X(o=-0.56,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 0.127 3.121 2.436 1.00 0.00 N ATOM 42 CA CYS A 3 0.165 2.450 1.131 1.00 0.00 C ATOM 43 C CYS A 3 -0.361 3.384 0.074 1.00 0.00 C ATOM 44 O CYS A 3 -1.445 3.770 0.099 1.00 0.00 O ATOM 45 CB CYS A 3 -0.684 1.164 1.193 1.00 0.00 C ATOM 46 SG CYS A 3 -0.701 0.233 -0.353 1.00 0.00 S ATOM 0 HA CYS A 3 1.191 2.180 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.301 0.524 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.708 1.427 1.460 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.139 -0.971 -0.130 1.00 0.00 H new ATOM 51 N PHE A 4 0.478 3.737 -0.824 1.00 0.00 N ATOM 52 CA PHE A 4 0.244 4.627 -1.965 1.00 0.00 C ATOM 53 C PHE A 4 -1.049 4.357 -2.659 1.00 0.00 C ATOM 54 O PHE A 4 -1.775 5.213 -2.960 1.00 0.00 O ATOM 55 CB PHE A 4 1.429 4.621 -2.970 1.00 0.00 C ATOM 56 CG PHE A 4 1.900 6.005 -3.319 1.00 0.00 C ATOM 57 CD1 PHE A 4 1.069 7.125 -3.305 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.247 6.158 -3.660 1.00 0.00 C ATOM 59 CE1 PHE A 4 1.601 8.407 -3.483 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.800 7.420 -3.822 1.00 0.00 C ATOM 61 CZ PHE A 4 2.976 8.545 -3.738 1.00 0.00 C ATOM 0 H PHE A 4 1.439 3.397 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 4 0.173 5.629 -1.543 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.258 4.056 -2.544 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.125 4.104 -3.881 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.006 7.002 -3.156 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.865 5.283 -3.799 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.964 9.277 -3.425 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.857 7.532 -4.011 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.400 9.530 -3.870 1.00 0.00 H new ATOM 71 N ASN A 5 -1.312 3.126 -2.910 1.00 0.00 N ATOM 72 CA ASN A 5 -2.470 2.605 -3.662 1.00 0.00 C ATOM 73 C ASN A 5 -3.704 2.693 -2.832 1.00 0.00 C ATOM 74 O ASN A 5 -4.631 3.316 -3.145 1.00 0.00 O ATOM 75 CB ASN A 5 -2.128 1.235 -4.252 1.00 0.00 C ATOM 76 CG ASN A 5 -3.172 0.706 -5.210 1.00 0.00 C ATOM 77 OD1 ASN A 5 -3.909 1.481 -5.841 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.249 -0.620 -5.335 1.00 0.00 N ATOM 0 H ASN A 5 -0.700 2.377 -2.586 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.699 3.221 -4.531 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.172 1.302 -4.771 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.000 0.521 -3.438 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.933 -1.034 -5.968 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.624 -1.220 -4.797 1.00 0.00 H new ATOM 85 N CYS A 6 -3.716 2.004 -1.714 1.00 0.00 N ATOM 86 CA CYS A 6 -4.891 1.516 -1.011 1.00 0.00 C ATOM 87 C CYS A 6 -5.248 2.212 0.253 1.00 0.00 C ATOM 88 O CYS A 6 -6.227 1.925 0.812 1.00 0.00 O ATOM 89 CB CYS A 6 -4.889 -0.013 -0.853 1.00 0.00 C ATOM 90 SG CYS A 6 -4.133 -0.616 0.670 1.00 0.00 S ATOM 0 H CYS A 6 -2.851 1.751 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.705 1.789 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.918 -0.370 -0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.363 -0.451 -1.701 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.853 -0.389 0.639 1.00 0.00 H new ATOM 95 N GLY A 7 -4.460 3.122 0.693 1.00 0.00 N ATOM 96 CA GLY A 7 -4.688 4.022 1.827 1.00 0.00 C ATOM 97 C GLY A 7 -4.086 3.499 3.099 1.00 0.00 C ATOM 98 O GLY A 7 -3.664 4.199 3.917 1.00 0.00 O ATOM 0 H GLY A 7 -3.556 3.293 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.264 5.001 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.760 4.163 1.966 1.00 0.00 H new ATOM 102 N LYS A 8 -4.087 2.214 3.236 1.00 0.00 N ATOM 103 CA LYS A 8 -3.961 1.466 4.494 1.00 0.00 C ATOM 104 C LYS A 8 -2.629 1.712 5.146 1.00 0.00 C ATOM 105 O LYS A 8 -1.646 1.298 4.708 1.00 0.00 O ATOM 106 CB LYS A 8 -4.168 -0.034 4.264 1.00 0.00 C ATOM 107 CG LYS A 8 -5.623 -0.421 4.009 1.00 0.00 C ATOM 108 CD LYS A 8 -6.099 -1.573 4.866 1.00 0.00 C ATOM 109 CE LYS A 8 -7.559 -1.867 4.711 1.00 0.00 C ATOM 110 NZ LYS A 8 -7.955 -3.126 5.067 1.00 0.00 N ATOM 0 H LYS A 8 -4.181 1.595 2.431 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.741 1.825 5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.563 -0.349 3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.803 -0.580 5.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.259 0.445 4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.742 -0.687 2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.527 -2.466 4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.890 -1.348 5.912 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.120 -1.148 5.308 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.835 -1.701 3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.980 -3.222 4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.455 -3.826 4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.731 -3.290 6.069 1.00 0.00 H new ATOM 124 N GLU A 9 -2.657 2.414 6.233 1.00 0.00 N ATOM 125 CA GLU A 9 -1.560 2.620 7.175 1.00 0.00 C ATOM 126 C GLU A 9 -1.008 1.302 7.656 1.00 0.00 C ATOM 127 O GLU A 9 -1.493 0.718 8.520 1.00 0.00 O ATOM 128 CB GLU A 9 -2.093 3.481 8.324 1.00 0.00 C ATOM 129 CG GLU A 9 -2.836 2.998 9.431 1.00 0.00 C ATOM 130 CD GLU A 9 -4.093 2.237 9.139 1.00 0.00 C ATOM 131 OE1 GLU A 9 -4.839 2.844 8.340 1.00 0.00 O ATOM 132 OE2 GLU A 9 -4.365 1.151 9.621 1.00 0.00 O ATOM 0 H GLU A 9 -3.504 2.903 6.524 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.728 3.134 6.693 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.224 3.987 8.746 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.714 4.247 7.860 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.182 2.355 10.020 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.096 3.850 10.059 1.00 0.00 H new ATOM 139 N GLY A 10 0.039 0.879 7.025 1.00 0.00 N ATOM 140 CA GLY A 10 0.621 -0.460 7.122 1.00 0.00 C ATOM 141 C GLY A 10 1.859 -0.599 6.280 1.00 0.00 C ATOM 142 O GLY A 10 2.920 -0.686 6.730 1.00 0.00 O ATOM 0 H GLY A 10 0.557 1.480 6.384 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.864 -0.675 8.163 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.116 -1.199 6.808 1.00 0.00 H new ATOM 146 N HIS A 11 1.655 -0.666 5.006 1.00 0.00 N ATOM 147 CA HIS A 11 2.500 -1.400 4.035 1.00 0.00 C ATOM 148 C HIS A 11 2.631 -0.635 2.760 1.00 0.00 C ATOM 149 O HIS A 11 1.903 0.221 2.494 1.00 0.00 O ATOM 150 CB HIS A 11 1.921 -2.822 3.780 1.00 0.00 C ATOM 151 CG HIS A 11 0.452 -2.792 3.489 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.529 -2.806 4.452 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.196 -2.751 2.298 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.708 -2.938 3.860 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.538 -2.816 2.562 1.00 0.00 N ATOM 0 H HIS A 11 0.865 -0.199 4.561 1.00 0.00 H new ATOM 0 HA HIS A 11 3.498 -1.510 4.459 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.446 -3.281 2.942 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.104 -3.449 4.653 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.262 -2.680 1.322 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.649 -3.116 4.360 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.283 -2.776 1.866 1.00 0.00 H new ATOM 164 N ILE A 12 3.629 -0.953 1.984 1.00 0.00 N ATOM 165 CA ILE A 12 3.934 -0.383 0.690 1.00 0.00 C ATOM 166 C ILE A 12 3.100 -1.016 -0.410 1.00 0.00 C ATOM 167 O ILE A 12 2.580 -2.027 -0.292 1.00 0.00 O ATOM 168 CB ILE A 12 5.463 -0.371 0.339 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.115 -1.730 0.617 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.226 0.810 0.986 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.505 -1.938 -0.056 1.00 0.00 C ATOM 0 H ILE A 12 4.303 -1.669 2.254 1.00 0.00 H new ATOM 0 HA ILE A 12 3.653 0.668 0.760 1.00 0.00 H new ATOM 0 HB ILE A 12 5.536 -0.200 -0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.227 -1.850 1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.441 -2.517 0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.278 0.761 0.705 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.801 1.752 0.639 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.137 0.750 2.071 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.888 -2.927 0.197 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.401 -1.855 -1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.200 -1.178 0.301 1.00 0.00 H new ATOM 183 N ALA A 13 3.009 -0.312 -1.486 1.00 0.00 N ATOM 184 CA ALA A 13 2.102 -0.499 -2.610 1.00 0.00 C ATOM 185 C ALA A 13 2.485 -1.724 -3.434 1.00 0.00 C ATOM 186 O ALA A 13 1.693 -2.355 -3.970 1.00 0.00 O ATOM 187 CB ALA A 13 2.130 0.760 -3.503 1.00 0.00 C ATOM 0 H ALA A 13 3.620 0.492 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 13 1.097 -0.658 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.452 0.624 -4.346 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.815 1.626 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.142 0.920 -3.874 1.00 0.00 H new ATOM 193 N ARG A 14 3.764 -1.858 -3.611 1.00 0.00 N ATOM 194 CA ARG A 14 4.351 -2.396 -4.866 1.00 0.00 C ATOM 195 C ARG A 14 3.869 -3.801 -5.079 1.00 0.00 C ATOM 196 O ARG A 14 3.682 -4.238 -6.126 1.00 0.00 O ATOM 197 CB ARG A 14 5.842 -2.262 -4.966 1.00 0.00 C ATOM 198 CG ARG A 14 6.684 -2.401 -3.713 1.00 0.00 C ATOM 199 CD ARG A 14 7.870 -1.481 -3.752 1.00 0.00 C ATOM 200 NE ARG A 14 8.589 -1.596 -5.012 1.00 0.00 N ATOM 201 CZ ARG A 14 9.921 -1.573 -5.101 1.00 0.00 C ATOM 202 NH1 ARG A 14 10.682 -1.255 -4.058 1.00 0.00 N ATOM 203 NH2 ARG A 14 10.502 -1.875 -6.263 1.00 0.00 N ATOM 0 H ARG A 14 4.457 -1.606 -2.906 1.00 0.00 H new ATOM 0 HA ARG A 14 3.994 -1.771 -5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.191 -3.008 -5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.055 -1.284 -5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.076 -2.178 -2.836 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.023 -3.432 -3.612 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.539 -0.452 -3.613 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.541 -1.715 -2.926 1.00 0.00 H new ATOM 0 HE ARG A 14 8.048 -1.699 -5.871 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.250 -1.021 -3.164 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.698 -1.245 -4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.930 -2.120 -7.071 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.519 -1.861 -6.344 1.00 0.00 H new ATOM 217 N ASN A 15 3.675 -4.491 -3.996 1.00 0.00 N ATOM 218 CA ASN A 15 3.107 -5.836 -3.902 1.00 0.00 C ATOM 219 C ASN A 15 2.245 -6.019 -2.683 1.00 0.00 C ATOM 220 O ASN A 15 2.162 -7.031 -2.131 1.00 0.00 O ATOM 221 CB ASN A 15 4.226 -6.886 -4.037 1.00 0.00 C ATOM 222 CG ASN A 15 5.013 -6.744 -5.321 1.00 0.00 C ATOM 223 OD1 ASN A 15 6.021 -6.022 -5.373 1.00 0.00 O ATOM 224 ND2 ASN A 15 4.564 -7.430 -6.373 1.00 0.00 N ATOM 0 H ASN A 15 3.922 -4.117 -3.080 1.00 0.00 H new ATOM 0 HA ASN A 15 2.421 -5.983 -4.736 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.905 -6.798 -3.189 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.789 -7.884 -3.993 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.054 -7.373 -7.266 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.731 -8.012 -6.285 1.00 0.00 H new ATOM 231 N CYS A 16 1.604 -4.982 -2.292 1.00 0.00 N ATOM 232 CA CYS A 16 0.413 -4.910 -1.427 1.00 0.00 C ATOM 233 C CYS A 16 -0.377 -6.154 -1.404 1.00 0.00 C ATOM 234 O CYS A 16 -0.027 -7.060 -0.733 1.00 0.00 O ATOM 235 CB CYS A 16 -0.299 -3.595 -1.697 1.00 0.00 C ATOM 236 SG CYS A 16 -1.826 -3.273 -0.830 1.00 0.00 S ATOM 0 H CYS A 16 1.904 -4.051 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 16 0.689 -4.871 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.394 -2.787 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.504 -3.540 -2.766 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.321 -2.139 -1.229 1.00 0.00 H new