USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.805 (180deg=-0.805) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.460 -3.370 -1.387 1.00 0.00 N ATOM 2 CA GLY A 1 1.487 -2.984 -0.436 1.00 0.00 C ATOM 3 C GLY A 1 1.118 -3.333 0.994 1.00 0.00 C ATOM 4 O GLY A 1 0.121 -4.015 1.230 1.00 0.00 O ATOM 0 H3 GLY A 1 0.761 -3.110 -2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.423 -3.478 -0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.662 -1.911 -0.511 1.00 0.00 H new ATOM 8 N PRO A 2 1.909 -2.874 1.978 1.00 0.00 N ATOM 9 CA PRO A 2 1.656 -3.143 3.384 1.00 0.00 C ATOM 10 C PRO A 2 0.739 -2.102 4.020 1.00 0.00 C ATOM 11 O PRO A 2 -0.449 -2.351 4.221 1.00 0.00 O ATOM 12 CB PRO A 2 3.056 -3.096 4.001 1.00 0.00 C ATOM 13 CG PRO A 2 3.887 -2.248 3.083 1.00 0.00 C ATOM 14 CD PRO A 2 3.115 -2.055 1.797 1.00 0.00 C ATOM 0 HA PRO A 2 1.141 -4.091 3.540 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.026 -2.670 5.004 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.475 -4.098 4.092 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.103 -1.285 3.546 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.845 -2.728 2.884 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.865 -1.006 1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.693 -2.381 0.932 1.00 0.00 H new ATOM 22 N LYS A 3 1.293 -0.937 4.335 1.00 0.00 N ATOM 23 CA LYS A 3 0.520 0.137 4.948 1.00 0.00 C ATOM 24 C LYS A 3 -0.092 1.046 3.887 1.00 0.00 C ATOM 25 O LYS A 3 0.560 1.965 3.393 1.00 0.00 O ATOM 26 CB LYS A 3 1.403 0.955 5.891 1.00 0.00 C ATOM 27 CG LYS A 3 0.714 1.336 7.190 1.00 0.00 C ATOM 28 CD LYS A 3 1.406 2.509 7.864 1.00 0.00 C ATOM 29 CE LYS A 3 2.579 2.050 8.717 1.00 0.00 C ATOM 30 NZ LYS A 3 3.433 3.192 9.147 1.00 0.00 N ATOM 0 H LYS A 3 2.275 -0.712 4.176 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.290 -0.315 5.520 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.302 0.384 6.120 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.724 1.863 5.380 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.326 1.592 6.990 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.707 0.480 7.864 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.758 3.209 7.106 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.690 3.046 8.487 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.205 1.525 9.596 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.182 1.338 8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.221 2.838 9.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.811 3.678 8.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.865 3.859 9.707 1.00 0.00 H new ATOM 44 N GLY A 4 -1.350 0.786 3.542 1.00 0.00 N ATOM 45 CA GLY A 4 -2.027 1.593 2.544 1.00 0.00 C ATOM 46 C GLY A 4 -3.512 1.295 2.466 1.00 0.00 C ATOM 47 O GLY A 4 -4.084 0.716 3.390 1.00 0.00 O ATOM 0 H GLY A 4 -1.912 0.031 3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.883 2.648 2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.573 1.416 1.569 1.00 0.00 H new ATOM 51 N ASP A 5 -4.137 1.691 1.361 1.00 0.00 N ATOM 52 CA ASP A 5 -5.566 1.463 1.167 1.00 0.00 C ATOM 53 C ASP A 5 -5.832 0.733 -0.147 1.00 0.00 C ATOM 54 O ASP A 5 -6.899 0.877 -0.743 1.00 0.00 O ATOM 55 CB ASP A 5 -6.323 2.792 1.188 1.00 0.00 C ATOM 56 CG ASP A 5 -7.815 2.604 1.381 1.00 0.00 C ATOM 57 OD1 ASP A 5 -8.579 3.534 1.047 1.00 0.00 O ATOM 58 OD2 ASP A 5 -8.220 1.526 1.865 1.00 0.00 O ATOM 0 H ASP A 5 -3.677 2.171 0.587 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.921 0.836 1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.932 3.417 1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.144 3.324 0.253 1.00 0.00 H new ATOM 63 N PHE A 6 -4.855 -0.051 -0.592 1.00 0.00 N ATOM 64 CA PHE A 6 -4.983 -0.808 -1.833 1.00 0.00 C ATOM 65 C PHE A 6 -4.228 -2.132 -1.736 1.00 0.00 C ATOM 66 O PHE A 6 -3.028 -2.190 -2.005 1.00 0.00 O ATOM 67 CB PHE A 6 -4.454 0.012 -3.012 1.00 0.00 C ATOM 68 CG PHE A 6 -5.369 0.007 -4.203 1.00 0.00 C ATOM 69 CD1 PHE A 6 -4.869 -0.205 -5.477 1.00 0.00 C ATOM 70 CD2 PHE A 6 -6.731 0.213 -4.047 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.709 -0.210 -6.575 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.576 0.209 -5.141 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.064 -0.003 -6.406 1.00 0.00 C ATOM 0 H PHE A 6 -3.965 -0.179 -0.111 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.039 -1.022 -1.996 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.298 1.041 -2.688 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.481 -0.380 -3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.810 -0.368 -5.614 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.136 0.378 -3.060 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.306 -0.376 -7.563 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.635 0.371 -5.007 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.722 -0.007 -7.262 1.00 0.00 H new ATOM 83 N PRO A 7 -4.921 -3.216 -1.342 1.00 0.00 N ATOM 84 CA PRO A 7 -4.309 -4.541 -1.204 1.00 0.00 C ATOM 85 C PRO A 7 -3.374 -4.886 -2.361 1.00 0.00 C ATOM 86 O PRO A 7 -3.787 -4.909 -3.520 1.00 0.00 O ATOM 87 CB PRO A 7 -5.516 -5.475 -1.194 1.00 0.00 C ATOM 88 CG PRO A 7 -6.609 -4.665 -0.586 1.00 0.00 C ATOM 89 CD PRO A 7 -6.357 -3.236 -0.996 1.00 0.00 C ATOM 0 HA PRO A 7 -3.682 -4.610 -0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.776 -5.799 -2.202 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.317 -6.374 -0.611 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.584 -5.003 -0.936 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.608 -4.764 0.500 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.977 -2.948 -1.845 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.583 -2.542 -0.187 1.00 0.00 H new ATOM 97 N ASP A 8 -2.114 -5.156 -2.033 1.00 0.00 N ATOM 98 CA ASP A 8 -1.119 -5.504 -3.041 1.00 0.00 C ATOM 99 C ASP A 8 -0.156 -6.567 -2.510 1.00 0.00 C ATOM 100 O ASP A 8 0.142 -7.546 -3.194 1.00 0.00 O ATOM 101 CB ASP A 8 -0.353 -4.250 -3.493 1.00 0.00 C ATOM 102 CG ASP A 8 0.794 -3.880 -2.568 1.00 0.00 C ATOM 103 OD1 ASP A 8 1.963 -4.049 -2.915 1.00 0.00 O ATOM 0 H ASP A 8 -1.758 -5.140 -1.077 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.636 -5.921 -3.905 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.038 -4.414 -4.497 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.047 -3.411 -3.554 1.00 0.00 H new ATOM 108 N VAL A 9 0.321 -6.367 -1.285 1.00 0.00 N ATOM 109 CA VAL A 9 1.243 -7.305 -0.654 1.00 0.00 C ATOM 110 C VAL A 9 1.173 -7.187 0.867 1.00 0.00 C ATOM 111 O VAL A 9 2.188 -7.270 1.558 1.00 0.00 O ATOM 112 CB VAL A 9 2.696 -7.070 -1.120 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.629 -8.115 -0.527 1.00 0.00 C ATOM 114 CG2 VAL A 9 2.780 -7.081 -2.639 1.00 0.00 C ATOM 0 H VAL A 9 0.083 -5.560 -0.708 1.00 0.00 H new ATOM 0 HA VAL A 9 0.940 -8.308 -0.955 1.00 0.00 H new ATOM 0 HB VAL A 9 3.012 -6.089 -0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.647 -7.930 -0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.595 -8.057 0.561 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.314 -9.108 -0.847 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.812 -6.914 -2.948 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.441 -8.046 -3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.148 -6.291 -3.044 1.00 0.00 H new ATOM 124 N GLY A 10 -0.037 -6.990 1.380 1.00 0.00 N ATOM 125 CA GLY A 10 -0.225 -6.860 2.813 1.00 0.00 C ATOM 126 C GLY A 10 -1.572 -6.261 3.166 1.00 0.00 C ATOM 127 O GLY A 10 -2.606 -6.915 3.023 1.00 0.00 O ATOM 0 H GLY A 10 -0.892 -6.918 0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.133 -7.841 3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.567 -6.235 3.226 1.00 0.00 H new ATOM 131 N ASP A 11 -1.563 -5.014 3.626 1.00 0.00 N ATOM 132 CA ASP A 11 -2.795 -4.328 3.997 1.00 0.00 C ATOM 133 C ASP A 11 -3.228 -3.359 2.900 1.00 0.00 C ATOM 134 O ASP A 11 -4.419 -3.118 2.707 1.00 0.00 O ATOM 135 CB ASP A 11 -2.612 -3.577 5.318 1.00 0.00 C ATOM 136 CG ASP A 11 -3.793 -3.755 6.252 1.00 0.00 C ATOM 137 OD1 ASP A 11 -3.650 -4.477 7.260 1.00 0.00 O ATOM 138 OD2 ASP A 11 -4.862 -3.170 5.975 1.00 0.00 O ATOM 0 H ASP A 11 -0.717 -4.458 3.751 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.575 -5.079 4.123 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.706 -3.930 5.811 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.471 -2.516 5.113 1.00 0.00 H new ATOM 143 N GLY A 12 -2.252 -2.808 2.182 1.00 0.00 N ATOM 144 CA GLY A 12 -2.558 -1.875 1.113 1.00 0.00 C ATOM 145 C GLY A 12 -1.401 -0.947 0.793 1.00 0.00 C ATOM 146 O GLY A 12 -0.448 -0.842 1.565 1.00 0.00 O ATOM 0 H GLY A 12 -1.258 -2.991 2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.829 -2.433 0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.428 -1.281 1.394 1.00 0.00 H new ATOM 150 N ARG A 13 -1.487 -0.273 -0.350 1.00 0.00 N ATOM 151 CA ARG A 13 -0.442 0.653 -0.775 1.00 0.00 C ATOM 152 C ARG A 13 -1.026 2.027 -1.096 1.00 0.00 C ATOM 153 O ARG A 13 -2.225 2.159 -1.342 1.00 0.00 O ATOM 154 CB ARG A 13 0.292 0.098 -2.000 1.00 0.00 C ATOM 155 CG ARG A 13 -0.549 0.092 -3.268 1.00 0.00 C ATOM 156 CD ARG A 13 0.001 -0.881 -4.298 1.00 0.00 C ATOM 157 NE ARG A 13 -1.029 -1.328 -5.234 1.00 0.00 N ATOM 158 CZ ARG A 13 -0.767 -1.881 -6.415 1.00 0.00 C ATOM 159 NH1 ARG A 13 0.487 -2.059 -6.810 1.00 0.00 N ATOM 160 NH2 ARG A 13 -1.763 -2.259 -7.205 1.00 0.00 N ATOM 0 H ARG A 13 -2.270 -0.351 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 13 0.266 0.764 0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.190 0.691 -2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.618 -0.920 -1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.576 -0.178 -3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.576 1.096 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.811 -0.405 -4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.428 -1.745 -3.789 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.006 -1.209 -4.966 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.257 -1.771 -6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.681 -2.484 -7.717 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.729 -2.126 -6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.563 -2.683 -8.111 1.00 0.00 H new ATOM 174 N ILE A 14 -0.171 3.045 -1.095 1.00 0.00 N ATOM 175 CA ILE A 14 -0.602 4.406 -1.390 1.00 0.00 C ATOM 176 C ILE A 14 0.555 5.253 -1.912 1.00 0.00 C ATOM 177 O ILE A 14 0.550 6.477 -1.776 1.00 0.00 O ATOM 178 CB ILE A 14 -1.207 5.093 -0.148 1.00 0.00 C ATOM 179 CG1 ILE A 14 -0.151 5.256 0.949 1.00 0.00 C ATOM 180 CG2 ILE A 14 -2.397 4.300 0.368 1.00 0.00 C ATOM 181 CD1 ILE A 14 0.335 3.943 1.524 1.00 0.00 C ATOM 0 H ILE A 14 0.825 2.953 -0.893 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.369 4.329 -2.161 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.552 6.086 -0.437 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.700 5.802 0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.566 5.864 1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.813 4.797 1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.158 4.238 -0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.074 3.295 0.640 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.081 4.137 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.506 3.403 1.960 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.780 3.341 0.732 1.00 0.00 H new ATOM 193 N LEU A 15 1.546 4.596 -2.508 1.00 0.00 N ATOM 194 CA LEU A 15 2.708 5.294 -3.048 1.00 0.00 C ATOM 195 C LEU A 15 3.161 4.665 -4.362 1.00 0.00 C ATOM 196 O LEU A 15 4.309 4.240 -4.497 1.00 0.00 O ATOM 197 CB LEU A 15 3.857 5.276 -2.036 1.00 0.00 C ATOM 198 CG LEU A 15 3.446 5.520 -0.584 1.00 0.00 C ATOM 199 CD1 LEU A 15 4.498 4.972 0.368 1.00 0.00 C ATOM 200 CD2 LEU A 15 3.222 7.005 -0.338 1.00 0.00 C ATOM 0 H LEU A 15 1.568 3.583 -2.629 1.00 0.00 H new ATOM 0 HA LEU A 15 2.421 6.327 -3.242 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.360 4.311 -2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.586 6.034 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 15 2.509 4.995 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.188 5.155 1.397 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.610 3.900 0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.451 5.468 0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.930 7.162 0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.143 7.551 -0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.432 7.368 -0.996 1.00 0.00 H new ATOM 212 N ALA A 16 2.252 4.609 -5.330 1.00 0.00 N ATOM 213 CA ALA A 16 2.560 4.033 -6.633 1.00 0.00 C ATOM 214 C ALA A 16 3.097 5.093 -7.590 1.00 0.00 C ATOM 215 O ALA A 16 2.436 5.460 -8.561 1.00 0.00 O ATOM 216 CB ALA A 16 1.325 3.365 -7.221 1.00 0.00 C ATOM 0 H ALA A 16 1.297 4.955 -5.236 1.00 0.00 H new ATOM 0 HA ALA A 16 3.336 3.280 -6.495 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.570 2.939 -8.194 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.987 2.573 -6.553 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.532 4.104 -7.338 1.00 0.00 H new ATOM 222 N GLY A 17 4.301 5.580 -7.309 1.00 0.00 N ATOM 223 CA GLY A 17 4.907 6.592 -8.155 1.00 0.00 C ATOM 224 C GLY A 17 4.069 7.852 -8.244 1.00 0.00 C ATOM 225 O GLY A 17 4.384 8.715 -9.090 1.00 0.00 O ATOM 226 OXT GLY A 17 3.098 7.975 -7.468 1.00 0.00 O ATOM 0 H GLY A 17 4.868 5.292 -6.511 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.894 6.843 -7.766 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.053 6.185 -9.156 1.00 0.00 H new TER 230 GLY A 17