USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 1 GLY N :NH3+ 131:sc= 0.102 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -2.36! C(o=-2.4!,f=-4.8!) USER MOD Single : A 9 GLN : amide:sc= -3.84! C(o=-3.8!,f=-2.8!) USER MOD Single : A 15 LYS NZ :NH3+ 160:sc= -0.607 (180deg=-1.23) USER MOD Single : A 16 SER OG : rot -47:sc= 0.327 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.275 12.329 0.035 1.00 0.00 N ATOM 2 CA GLY A 1 0.653 12.293 1.464 1.00 0.00 C ATOM 3 C GLY A 1 0.303 10.961 2.030 1.00 0.00 C ATOM 4 O GLY A 1 -0.620 10.332 1.552 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.266 13.195 -0.159 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.134 12.319 -0.552 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.308 11.498 -0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.721 12.479 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.134 13.081 2.010 1.00 0.00 H new ATOM 10 N GLU A 2 1.034 10.545 3.035 1.00 0.00 N ATOM 11 CA GLU A 2 0.764 9.217 3.681 1.00 0.00 C ATOM 12 C GLU A 2 -0.638 9.200 4.300 1.00 0.00 C ATOM 13 O GLU A 2 -1.213 8.150 4.497 1.00 0.00 O ATOM 14 CB GLU A 2 1.819 8.962 4.775 1.00 0.00 C ATOM 15 CG GLU A 2 3.138 8.487 4.128 1.00 0.00 C ATOM 16 CD GLU A 2 3.065 6.973 3.840 1.00 0.00 C ATOM 17 OE1 GLU A 2 2.592 6.641 2.763 1.00 0.00 O ATOM 18 OE2 GLU A 2 3.486 6.233 4.715 1.00 0.00 O ATOM 0 H GLU A 2 1.810 11.069 3.439 1.00 0.00 H new ATOM 0 HA GLU A 2 0.820 8.434 2.925 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.991 9.874 5.347 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.455 8.210 5.476 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.317 9.034 3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.976 8.700 4.791 1.00 0.00 H new ATOM 59 N LEU A 5 -2.813 8.501 1.343 1.00 0.00 N ATOM 60 CA LEU A 5 -2.501 7.098 0.940 1.00 0.00 C ATOM 61 C LEU A 5 -3.213 6.068 1.834 1.00 0.00 C ATOM 62 O LEU A 5 -3.239 4.893 1.525 1.00 0.00 O ATOM 63 CB LEU A 5 -0.964 6.929 1.005 1.00 0.00 C ATOM 64 CG LEU A 5 -0.306 7.653 -0.213 1.00 0.00 C ATOM 65 CD1 LEU A 5 1.201 7.862 0.047 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.469 6.804 -1.494 1.00 0.00 C ATOM 0 HA LEU A 5 -2.865 6.915 -0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.581 7.344 1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.704 5.871 0.996 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.800 8.616 -0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.651 8.367 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.335 8.471 0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.683 6.895 0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.006 7.321 -2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.013 5.836 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.529 6.655 -1.699 1.00 0.00 H new ATOM 78 N GLN A 6 -3.773 6.543 2.920 1.00 0.00 N ATOM 79 CA GLN A 6 -4.498 5.629 3.858 1.00 0.00 C ATOM 80 C GLN A 6 -5.775 5.092 3.190 1.00 0.00 C ATOM 81 O GLN A 6 -6.376 4.164 3.693 1.00 0.00 O ATOM 82 CB GLN A 6 -4.880 6.396 5.139 1.00 0.00 C ATOM 83 CG GLN A 6 -3.606 6.901 5.832 1.00 0.00 C ATOM 84 CD GLN A 6 -3.917 7.315 7.274 1.00 0.00 C ATOM 85 OE1 GLN A 6 -3.619 6.611 8.218 1.00 0.00 O ATOM 86 NE2 GLN A 6 -4.518 8.456 7.481 1.00 0.00 N ATOM 0 H GLN A 6 -3.759 7.524 3.198 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.845 4.794 4.111 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.530 7.236 4.893 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.440 5.746 5.812 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.846 6.120 5.826 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.196 7.749 5.283 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.770 9.050 6.691 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.735 8.753 8.432 1.00 0.00 H new ATOM 112 N ASN A 8 -5.845 3.970 0.000 1.00 0.00 N ATOM 113 CA ASN A 8 -5.394 2.847 -0.882 1.00 0.00 C ATOM 114 C ASN A 8 -4.757 1.734 -0.037 1.00 0.00 C ATOM 115 O ASN A 8 -4.515 0.650 -0.528 1.00 0.00 O ATOM 116 CB ASN A 8 -4.380 3.420 -1.913 1.00 0.00 C ATOM 117 CG ASN A 8 -2.983 3.606 -1.304 1.00 0.00 C ATOM 118 OD1 ASN A 8 -2.554 4.710 -1.046 1.00 0.00 O ATOM 119 ND2 ASN A 8 -2.239 2.560 -1.058 1.00 0.00 N ATOM 0 HA ASN A 8 -6.242 2.411 -1.410 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.316 2.749 -2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.744 4.378 -2.285 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.310 2.679 -0.654 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.587 1.625 -1.270 1.00 0.00 H new ATOM 126 N GLN A 9 -4.513 2.052 1.210 1.00 0.00 N ATOM 127 CA GLN A 9 -3.893 1.095 2.174 1.00 0.00 C ATOM 128 C GLN A 9 -4.634 -0.245 2.173 1.00 0.00 C ATOM 129 O GLN A 9 -4.029 -1.293 2.294 1.00 0.00 O ATOM 130 CB GLN A 9 -3.937 1.742 3.576 1.00 0.00 C ATOM 131 CG GLN A 9 -3.351 0.800 4.662 1.00 0.00 C ATOM 132 CD GLN A 9 -4.398 -0.224 5.135 1.00 0.00 C ATOM 133 OE1 GLN A 9 -5.579 0.050 5.230 1.00 0.00 O ATOM 134 NE2 GLN A 9 -3.988 -1.424 5.443 1.00 0.00 N ATOM 0 H GLN A 9 -4.726 2.966 1.610 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.863 0.890 1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.376 2.676 3.563 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.967 1.992 3.829 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.482 0.277 4.263 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.006 1.390 5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.999 -1.661 5.366 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.657 -2.125 5.761 1.00 0.00 H new ATOM 160 N LEU A 11 -6.189 -1.716 -0.285 1.00 0.00 N ATOM 161 CA LEU A 11 -5.832 -2.540 -1.480 1.00 0.00 C ATOM 162 C LEU A 11 -4.487 -3.259 -1.258 1.00 0.00 C ATOM 163 O LEU A 11 -4.250 -4.308 -1.828 1.00 0.00 O ATOM 164 CB LEU A 11 -5.807 -1.580 -2.724 1.00 0.00 C ATOM 165 CG LEU A 11 -4.393 -1.035 -3.103 1.00 0.00 C ATOM 166 CD1 LEU A 11 -3.683 -1.997 -4.090 1.00 0.00 C ATOM 167 CD2 LEU A 11 -4.549 0.335 -3.796 1.00 0.00 C ATOM 0 HA LEU A 11 -6.567 -3.327 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.219 -2.110 -3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.466 -0.734 -2.526 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.801 -0.947 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.700 -1.600 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.570 -2.977 -3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.279 -2.092 -4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.566 0.722 -4.063 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.151 0.220 -4.697 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.041 1.032 -3.117 1.00 0.00 H new ATOM 179 N ILE A 12 -3.653 -2.676 -0.431 1.00 0.00 N ATOM 180 CA ILE A 12 -2.315 -3.281 -0.137 1.00 0.00 C ATOM 181 C ILE A 12 -2.484 -4.502 0.777 1.00 0.00 C ATOM 182 O ILE A 12 -1.937 -5.554 0.508 1.00 0.00 O ATOM 183 CB ILE A 12 -1.401 -2.218 0.555 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.392 -0.866 -0.230 1.00 0.00 C ATOM 185 CG2 ILE A 12 0.044 -2.765 0.674 1.00 0.00 C ATOM 186 CD1 ILE A 12 -1.005 -1.060 -1.714 1.00 0.00 C ATOM 0 H ILE A 12 -3.843 -1.800 0.057 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.851 -3.600 -1.070 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.806 -2.026 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.378 -0.405 -0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.690 -0.178 0.241 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.676 -2.020 1.157 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.040 -3.678 1.269 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.434 -2.982 -0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.012 -0.095 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.008 -1.496 -1.776 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.722 -1.726 -2.193 1.00 0.00 H new ATOM 198 N ARG A 13 -3.241 -4.318 1.830 1.00 0.00 N ATOM 199 CA ARG A 13 -3.480 -5.438 2.797 1.00 0.00 C ATOM 200 C ARG A 13 -4.436 -6.486 2.201 1.00 0.00 C ATOM 201 O ARG A 13 -4.476 -7.614 2.654 1.00 0.00 O ATOM 202 CB ARG A 13 -4.077 -4.858 4.105 1.00 0.00 C ATOM 203 CG ARG A 13 -5.365 -4.067 3.803 1.00 0.00 C ATOM 204 CD ARG A 13 -6.153 -3.758 5.092 1.00 0.00 C ATOM 205 NE ARG A 13 -7.502 -4.396 4.983 1.00 0.00 N ATOM 206 CZ ARG A 13 -8.436 -4.165 5.870 1.00 0.00 C ATOM 207 NH1 ARG A 13 -8.211 -3.365 6.881 1.00 0.00 N ATOM 208 NH2 ARG A 13 -9.588 -4.755 5.711 1.00 0.00 N ATOM 0 H ARG A 13 -3.705 -3.440 2.063 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.531 -5.931 3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.294 -5.667 4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.348 -4.207 4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.111 -3.135 3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.993 -4.639 3.120 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.621 -4.141 5.963 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.252 -2.681 5.227 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.697 -5.023 4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.301 -2.915 6.983 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.945 -3.191 7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.738 -5.374 4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.339 -4.598 6.383 1.00 0.00 H new ATOM 239 N LYS A 15 -4.188 -7.896 -0.540 1.00 0.00 N ATOM 240 CA LYS A 15 -3.357 -8.946 -1.199 1.00 0.00 C ATOM 241 C LYS A 15 -2.896 -9.958 -0.137 1.00 0.00 C ATOM 242 O LYS A 15 -3.492 -11.009 0.003 1.00 0.00 O ATOM 243 CB LYS A 15 -2.143 -8.257 -1.880 1.00 0.00 C ATOM 244 CG LYS A 15 -2.490 -7.876 -3.341 1.00 0.00 C ATOM 245 CD LYS A 15 -2.298 -9.098 -4.281 1.00 0.00 C ATOM 246 CE LYS A 15 -0.871 -9.109 -4.869 1.00 0.00 C ATOM 247 NZ LYS A 15 0.124 -9.460 -3.815 1.00 0.00 N ATOM 0 HA LYS A 15 -3.930 -9.480 -1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.862 -7.364 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.282 -8.925 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.520 -7.525 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.855 -7.053 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.477 -10.021 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.030 -9.062 -5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.813 -9.828 -5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.636 -8.131 -5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.002 -9.793 -4.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.327 -8.620 -3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.262 -10.212 -3.210 1.00 0.00 H new ATOM 261 N SER A 16 -1.852 -9.603 0.577 1.00 0.00 N ATOM 262 CA SER A 16 -1.280 -10.479 1.653 1.00 0.00 C ATOM 263 C SER A 16 -0.997 -11.919 1.165 1.00 0.00 C ATOM 264 O SER A 16 -0.892 -12.832 1.962 1.00 0.00 O ATOM 265 CB SER A 16 -2.279 -10.491 2.840 1.00 0.00 C ATOM 266 OG SER A 16 -1.500 -10.909 3.953 1.00 0.00 O ATOM 0 H SER A 16 -1.359 -8.718 0.455 1.00 0.00 H new ATOM 0 HA SER A 16 -0.316 -10.072 1.959 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.711 -9.504 3.006 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.107 -11.175 2.655 1.00 0.00 H new ATOM 0 HG SER A 16 -0.972 -11.697 3.706 1.00 0.00 H new