USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.22) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.723 F(o=-1.7!,f=-0.72) USER MOD Single : A 9 GLN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 88:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.680 13.415 -0.509 1.00 0.00 N ATOM 2 CA GLY A 1 -0.067 12.118 -0.148 1.00 0.00 C ATOM 3 C GLY A 1 -1.035 11.355 0.689 1.00 0.00 C ATOM 4 O GLY A 1 -1.538 10.334 0.263 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.017 13.962 -1.094 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.557 13.248 -1.043 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.898 13.949 0.357 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.184 11.554 -1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.863 12.277 0.398 1.00 0.00 H new ATOM 10 N GLU A 2 -1.280 11.874 1.868 1.00 0.00 N ATOM 11 CA GLU A 2 -2.233 11.226 2.828 1.00 0.00 C ATOM 12 C GLU A 2 -3.629 11.047 2.210 1.00 0.00 C ATOM 13 O GLU A 2 -4.406 10.223 2.655 1.00 0.00 O ATOM 14 CB GLU A 2 -2.332 12.103 4.088 1.00 0.00 C ATOM 15 CG GLU A 2 -0.975 12.092 4.826 1.00 0.00 C ATOM 16 CD GLU A 2 -1.158 12.698 6.229 1.00 0.00 C ATOM 17 OE1 GLU A 2 -1.048 13.911 6.319 1.00 0.00 O ATOM 18 OE2 GLU A 2 -1.401 11.913 7.131 1.00 0.00 O ATOM 0 H GLU A 2 -0.853 12.734 2.212 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.856 10.234 3.078 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.602 13.123 3.815 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.119 11.730 4.744 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.598 11.072 4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.237 12.663 4.263 1.00 0.00 H new ATOM 59 N LEU A 5 -3.077 7.776 0.454 1.00 0.00 N ATOM 60 CA LEU A 5 -2.328 6.747 1.245 1.00 0.00 C ATOM 61 C LEU A 5 -3.300 5.899 2.076 1.00 0.00 C ATOM 62 O LEU A 5 -3.110 4.705 2.204 1.00 0.00 O ATOM 63 CB LEU A 5 -1.325 7.450 2.181 1.00 0.00 C ATOM 64 CG LEU A 5 -0.007 7.764 1.419 1.00 0.00 C ATOM 65 CD1 LEU A 5 0.822 8.787 2.227 1.00 0.00 C ATOM 66 CD2 LEU A 5 0.827 6.470 1.250 1.00 0.00 C ATOM 0 HA LEU A 5 -1.793 6.093 0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.760 8.373 2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.113 6.815 3.042 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.253 8.171 0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.747 9.008 1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.247 9.704 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.058 8.371 3.206 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.749 6.699 0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.069 6.062 2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.251 5.737 0.684 1.00 0.00 H new ATOM 78 N GLN A 6 -4.311 6.541 2.608 1.00 0.00 N ATOM 79 CA GLN A 6 -5.328 5.826 3.442 1.00 0.00 C ATOM 80 C GLN A 6 -6.039 4.732 2.638 1.00 0.00 C ATOM 81 O GLN A 6 -5.868 3.563 2.920 1.00 0.00 O ATOM 82 CB GLN A 6 -6.344 6.881 3.973 1.00 0.00 C ATOM 83 CG GLN A 6 -7.602 6.220 4.610 1.00 0.00 C ATOM 84 CD GLN A 6 -7.204 5.108 5.595 1.00 0.00 C ATOM 85 OE1 GLN A 6 -7.498 3.948 5.392 1.00 0.00 O ATOM 86 NE2 GLN A 6 -6.535 5.424 6.670 1.00 0.00 N ATOM 0 H GLN A 6 -4.477 7.541 2.499 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.835 5.329 4.278 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.854 7.514 4.713 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.653 7.530 3.153 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.191 6.976 5.129 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.236 5.806 3.826 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.284 6.397 6.847 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.263 4.698 7.333 1.00 0.00 H new ATOM 112 N ASN A 8 -5.423 3.576 -0.127 1.00 0.00 N ATOM 113 CA ASN A 8 -4.418 2.657 -0.741 1.00 0.00 C ATOM 114 C ASN A 8 -3.929 1.628 0.285 1.00 0.00 C ATOM 115 O ASN A 8 -3.621 0.510 -0.077 1.00 0.00 O ATOM 116 CB ASN A 8 -3.221 3.476 -1.257 1.00 0.00 C ATOM 117 CG ASN A 8 -2.206 2.534 -1.917 1.00 0.00 C ATOM 118 OD1 ASN A 8 -2.503 1.991 -3.066 1.00 0.00 O flip ATOM 119 ND2 ASN A 8 -1.138 2.285 -1.394 1.00 0.00 N flip ATOM 0 HA ASN A 8 -4.889 2.128 -1.569 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.560 4.224 -1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.752 4.014 -0.433 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.899 2.706 -0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.480 1.655 -1.853 1.00 0.00 H new ATOM 126 N GLN A 9 -3.873 2.030 1.530 1.00 0.00 N ATOM 127 CA GLN A 9 -3.405 1.096 2.601 1.00 0.00 C ATOM 128 C GLN A 9 -4.416 -0.014 2.890 1.00 0.00 C ATOM 129 O GLN A 9 -4.098 -0.968 3.575 1.00 0.00 O ATOM 130 CB GLN A 9 -3.141 1.908 3.887 1.00 0.00 C ATOM 131 CG GLN A 9 -1.711 2.471 3.855 1.00 0.00 C ATOM 132 CD GLN A 9 -1.537 3.483 4.997 1.00 0.00 C ATOM 133 OE1 GLN A 9 -0.739 3.294 5.893 1.00 0.00 O ATOM 134 NE2 GLN A 9 -2.261 4.570 5.003 1.00 0.00 N ATOM 0 H GLN A 9 -4.131 2.963 1.851 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.492 0.613 2.253 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.862 2.722 3.970 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.274 1.274 4.764 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.987 1.662 3.957 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.519 2.951 2.896 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.934 4.739 4.255 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.153 5.250 5.755 1.00 0.00 H new ATOM 160 N LEU A 11 -6.636 -1.342 0.232 1.00 0.00 N ATOM 161 CA LEU A 11 -6.596 -2.220 -0.971 1.00 0.00 C ATOM 162 C LEU A 11 -5.233 -2.905 -1.106 1.00 0.00 C ATOM 163 O LEU A 11 -5.158 -3.956 -1.714 1.00 0.00 O ATOM 164 CB LEU A 11 -6.902 -1.369 -2.236 1.00 0.00 C ATOM 165 CG LEU A 11 -5.924 -0.169 -2.398 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.640 -0.601 -3.160 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.640 0.957 -3.185 1.00 0.00 C ATOM 0 HA LEU A 11 -7.350 -3.000 -0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.843 -2.004 -3.120 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.924 -0.995 -2.180 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.632 0.187 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.972 0.254 -3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.136 -1.392 -2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.911 -0.969 -4.150 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.964 1.804 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.933 0.585 -4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.527 1.276 -2.638 1.00 0.00 H new ATOM 179 N ILE A 12 -4.198 -2.317 -0.546 1.00 0.00 N ATOM 180 CA ILE A 12 -2.857 -2.969 -0.663 1.00 0.00 C ATOM 181 C ILE A 12 -2.815 -4.145 0.316 1.00 0.00 C ATOM 182 O ILE A 12 -2.180 -5.141 0.039 1.00 0.00 O ATOM 183 CB ILE A 12 -1.727 -1.935 -0.331 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.343 -2.507 -0.754 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.676 -1.610 1.175 1.00 0.00 C ATOM 186 CD1 ILE A 12 -0.250 -2.619 -2.289 1.00 0.00 C ATOM 0 H ILE A 12 -4.223 -1.439 -0.028 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.695 -3.327 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.952 -1.022 -0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.453 -1.862 -0.382 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.195 -3.488 -0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.880 -0.890 1.365 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.630 -1.187 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.481 -2.523 1.738 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.725 -3.021 -2.566 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.033 -3.284 -2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.375 -1.632 -2.734 1.00 0.00 H new ATOM 198 N ARG A 13 -3.497 -3.991 1.428 1.00 0.00 N ATOM 199 CA ARG A 13 -3.522 -5.081 2.450 1.00 0.00 C ATOM 200 C ARG A 13 -4.279 -6.275 1.862 1.00 0.00 C ATOM 201 O ARG A 13 -3.862 -7.410 1.994 1.00 0.00 O ATOM 202 CB ARG A 13 -4.229 -4.564 3.717 1.00 0.00 C ATOM 203 CG ARG A 13 -4.026 -5.578 4.862 1.00 0.00 C ATOM 204 CD ARG A 13 -4.391 -4.919 6.200 1.00 0.00 C ATOM 205 NE ARG A 13 -4.016 -5.865 7.297 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.105 -5.524 8.558 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.528 -4.337 8.900 1.00 0.00 N ATOM 208 NH2 ARG A 13 -3.759 -6.406 9.456 1.00 0.00 N ATOM 0 H ARG A 13 -4.035 -3.159 1.669 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.511 -5.389 2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.827 -3.592 4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.293 -4.425 3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.647 -6.458 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.990 -5.917 4.882 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.863 -3.972 6.316 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.457 -4.696 6.237 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.683 -6.799 7.057 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.794 -3.664 8.181 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.593 -4.083 9.886 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.432 -7.328 9.166 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.816 -6.174 10.448 1.00 0.00 H new ATOM 239 N LYS A 15 -4.670 -7.006 -1.224 1.00 0.00 N ATOM 240 CA LYS A 15 -3.824 -7.605 -2.300 1.00 0.00 C ATOM 241 C LYS A 15 -2.612 -8.318 -1.684 1.00 0.00 C ATOM 242 O LYS A 15 -2.063 -9.224 -2.281 1.00 0.00 O ATOM 243 CB LYS A 15 -3.368 -6.471 -3.253 1.00 0.00 C ATOM 244 CG LYS A 15 -4.286 -6.433 -4.500 1.00 0.00 C ATOM 245 CD LYS A 15 -5.664 -5.816 -4.142 1.00 0.00 C ATOM 246 CE LYS A 15 -6.735 -6.346 -5.109 1.00 0.00 C ATOM 247 NZ LYS A 15 -8.017 -5.626 -4.879 1.00 0.00 N ATOM 0 HA LYS A 15 -4.396 -8.344 -2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.403 -5.512 -2.735 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.334 -6.632 -3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.813 -5.848 -5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.423 -7.442 -4.889 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.930 -6.068 -3.115 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.613 -4.729 -4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.409 -6.208 -6.140 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.876 -7.417 -4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.740 -5.986 -5.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.330 -5.779 -3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.878 -4.608 -5.043 1.00 0.00 H new ATOM 261 N SER A 16 -2.236 -7.886 -0.505 1.00 0.00 N ATOM 262 CA SER A 16 -1.070 -8.493 0.214 1.00 0.00 C ATOM 263 C SER A 16 -1.567 -9.629 1.128 1.00 0.00 C ATOM 264 O SER A 16 -0.998 -9.898 2.169 1.00 0.00 O ATOM 265 CB SER A 16 -0.377 -7.391 1.039 1.00 0.00 C ATOM 266 OG SER A 16 0.167 -6.520 0.058 1.00 0.00 O ATOM 0 H SER A 16 -2.695 -7.126 -0.002 1.00 0.00 H new ATOM 0 HA SER A 16 -0.357 -8.912 -0.496 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.084 -6.872 1.686 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.400 -7.803 1.682 1.00 0.00 H new ATOM 0 HG SER A 16 -0.500 -5.844 -0.185 1.00 0.00 H new