USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 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+ -174:sc= -1.14 (180deg=-1.15) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= -0.0209 (180deg=-0.221) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.295 -3.212 -1.061 1.00 0.00 N ATOM 2 CA GLY A 1 2.198 -3.011 0.058 1.00 0.00 C ATOM 3 C GLY A 1 1.571 -3.379 1.390 1.00 0.00 C ATOM 4 O GLY A 1 0.550 -4.065 1.428 1.00 0.00 O ATOM 0 H3 GLY A 1 1.804 -3.043 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.097 -3.609 -0.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.511 -1.967 0.084 1.00 0.00 H new ATOM 8 N PRO A 2 2.168 -2.936 2.509 1.00 0.00 N ATOM 9 CA PRO A 2 1.656 -3.232 3.845 1.00 0.00 C ATOM 10 C PRO A 2 0.488 -2.321 4.239 1.00 0.00 C ATOM 11 O PRO A 2 -0.665 -2.627 3.942 1.00 0.00 O ATOM 12 CB PRO A 2 2.877 -3.006 4.739 1.00 0.00 C ATOM 13 CG PRO A 2 3.701 -1.984 4.025 1.00 0.00 C ATOM 14 CD PRO A 2 3.393 -2.115 2.553 1.00 0.00 C ATOM 0 HA PRO A 2 1.244 -4.238 3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.582 -2.653 5.727 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.435 -3.931 4.884 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.464 -0.981 4.380 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.763 -2.146 4.212 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.235 -1.140 2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.212 -2.593 2.016 1.00 0.00 H new ATOM 22 N LYS A 3 0.782 -1.206 4.908 1.00 0.00 N ATOM 23 CA LYS A 3 -0.259 -0.274 5.328 1.00 0.00 C ATOM 24 C LYS A 3 -0.510 0.786 4.260 1.00 0.00 C ATOM 25 O LYS A 3 0.136 1.833 4.249 1.00 0.00 O ATOM 26 CB LYS A 3 0.129 0.396 6.647 1.00 0.00 C ATOM 27 CG LYS A 3 -1.047 0.616 7.584 1.00 0.00 C ATOM 28 CD LYS A 3 -1.358 -0.634 8.390 1.00 0.00 C ATOM 29 CE LYS A 3 -0.383 -0.811 9.543 1.00 0.00 C ATOM 30 NZ LYS A 3 -0.594 0.207 10.610 1.00 0.00 N ATOM 0 H LYS A 3 1.728 -0.929 5.169 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.179 -0.840 5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.875 -0.218 7.151 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.598 1.357 6.433 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.825 1.441 8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.925 0.905 7.006 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.375 -0.574 8.778 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.316 -1.507 7.739 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.498 -1.809 9.966 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.638 -0.739 9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.128 -0.106 11.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.189 1.116 10.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.613 0.323 10.783 1.00 0.00 H new ATOM 44 N GLY A 4 -1.453 0.510 3.365 1.00 0.00 N ATOM 45 CA GLY A 4 -1.770 1.454 2.309 1.00 0.00 C ATOM 46 C GLY A 4 -3.241 1.443 1.942 1.00 0.00 C ATOM 47 O GLY A 4 -4.092 1.117 2.770 1.00 0.00 O ATOM 0 H GLY A 4 -2.003 -0.349 3.352 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.485 2.457 2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.177 1.218 1.425 1.00 0.00 H new ATOM 51 N ASP A 5 -3.541 1.802 0.698 1.00 0.00 N ATOM 52 CA ASP A 5 -4.920 1.836 0.222 1.00 0.00 C ATOM 53 C ASP A 5 -5.168 0.757 -0.830 1.00 0.00 C ATOM 54 O ASP A 5 -6.302 0.323 -1.029 1.00 0.00 O ATOM 55 CB ASP A 5 -5.246 3.213 -0.359 1.00 0.00 C ATOM 56 CG ASP A 5 -4.816 4.344 0.554 1.00 0.00 C ATOM 57 OD1 ASP A 5 -4.843 4.153 1.788 1.00 0.00 O ATOM 58 OD2 ASP A 5 -4.452 5.420 0.036 1.00 0.00 O ATOM 0 H ASP A 5 -2.848 2.074 0.001 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.573 1.641 1.073 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.753 3.322 -1.325 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.319 3.283 -0.539 1.00 0.00 H new ATOM 63 N PHE A 6 -4.103 0.331 -1.503 1.00 0.00 N ATOM 64 CA PHE A 6 -4.213 -0.694 -2.537 1.00 0.00 C ATOM 65 C PHE A 6 -3.556 -1.995 -2.082 1.00 0.00 C ATOM 66 O PHE A 6 -2.362 -2.203 -2.295 1.00 0.00 O ATOM 67 CB PHE A 6 -3.566 -0.217 -3.843 1.00 0.00 C ATOM 68 CG PHE A 6 -3.500 1.279 -3.982 1.00 0.00 C ATOM 69 CD1 PHE A 6 -4.561 1.987 -4.523 1.00 0.00 C ATOM 70 CD2 PHE A 6 -2.376 1.976 -3.569 1.00 0.00 C ATOM 71 CE1 PHE A 6 -4.502 3.362 -4.650 1.00 0.00 C ATOM 72 CE2 PHE A 6 -2.311 3.351 -3.694 1.00 0.00 C ATOM 73 CZ PHE A 6 -3.375 4.045 -4.235 1.00 0.00 C ATOM 0 H PHE A 6 -3.156 0.678 -1.352 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.273 -0.878 -2.714 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.556 -0.622 -3.905 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.126 -0.625 -4.684 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.444 1.458 -4.849 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.541 1.439 -3.144 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.336 3.902 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.429 3.882 -3.369 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.326 5.119 -4.334 1.00 0.00 H new ATOM 83 N PRO A 7 -4.332 -2.894 -1.447 1.00 0.00 N ATOM 84 CA PRO A 7 -3.821 -4.179 -0.960 1.00 0.00 C ATOM 85 C PRO A 7 -2.927 -4.880 -1.979 1.00 0.00 C ATOM 86 O PRO A 7 -3.413 -5.570 -2.875 1.00 0.00 O ATOM 87 CB PRO A 7 -5.095 -4.986 -0.720 1.00 0.00 C ATOM 88 CG PRO A 7 -6.121 -3.965 -0.370 1.00 0.00 C ATOM 89 CD PRO A 7 -5.770 -2.727 -1.154 1.00 0.00 C ATOM 0 HA PRO A 7 -3.195 -4.062 -0.076 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.382 -5.549 -1.608 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.962 -5.708 0.086 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.121 -4.316 -0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.117 -3.761 0.701 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.359 -2.652 -2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.959 -1.821 -0.578 1.00 0.00 H new ATOM 97 N ASP A 8 -1.618 -4.699 -1.833 1.00 0.00 N ATOM 98 CA ASP A 8 -0.657 -5.315 -2.739 1.00 0.00 C ATOM 99 C ASP A 8 -0.107 -6.612 -2.150 1.00 0.00 C ATOM 100 O ASP A 8 -0.028 -7.632 -2.834 1.00 0.00 O ATOM 101 CB ASP A 8 0.487 -4.340 -3.046 1.00 0.00 C ATOM 102 CG ASP A 8 1.485 -4.219 -1.908 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.414 -5.019 -1.797 1.00 0.00 O ATOM 0 H ASP A 8 -1.200 -4.131 -1.096 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.171 -5.556 -3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.008 -4.671 -3.945 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.070 -3.356 -3.263 1.00 0.00 H new ATOM 108 N VAL A 9 0.269 -6.563 -0.876 1.00 0.00 N ATOM 109 CA VAL A 9 0.809 -7.732 -0.193 1.00 0.00 C ATOM 110 C VAL A 9 0.408 -7.740 1.280 1.00 0.00 C ATOM 111 O VAL A 9 1.212 -8.066 2.154 1.00 0.00 O ATOM 112 CB VAL A 9 2.347 -7.787 -0.304 1.00 0.00 C ATOM 113 CG1 VAL A 9 2.983 -6.600 0.404 1.00 0.00 C ATOM 114 CG2 VAL A 9 2.877 -9.099 0.255 1.00 0.00 C ATOM 0 H VAL A 9 0.209 -5.726 -0.296 1.00 0.00 H new ATOM 0 HA VAL A 9 0.389 -8.611 -0.683 1.00 0.00 H new ATOM 0 HB VAL A 9 2.616 -7.733 -1.359 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.067 -6.660 0.312 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.631 -5.674 -0.051 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.707 -6.614 1.458 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.963 -9.119 0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.595 -9.188 1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.453 -9.931 -0.306 1.00 0.00 H new ATOM 124 N GLY A 10 -0.843 -7.379 1.548 1.00 0.00 N ATOM 125 CA GLY A 10 -1.331 -7.351 2.914 1.00 0.00 C ATOM 126 C GLY A 10 -2.520 -6.426 3.087 1.00 0.00 C ATOM 127 O GLY A 10 -3.667 -6.843 2.927 1.00 0.00 O ATOM 0 H GLY A 10 -1.527 -7.105 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.612 -8.360 3.217 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.527 -7.032 3.577 1.00 0.00 H new ATOM 131 N ASP A 11 -2.246 -5.167 3.413 1.00 0.00 N ATOM 132 CA ASP A 11 -3.303 -4.181 3.607 1.00 0.00 C ATOM 133 C ASP A 11 -3.327 -3.176 2.459 1.00 0.00 C ATOM 134 O ASP A 11 -4.383 -2.660 2.095 1.00 0.00 O ATOM 135 CB ASP A 11 -3.113 -3.452 4.939 1.00 0.00 C ATOM 136 CG ASP A 11 -4.405 -3.338 5.724 1.00 0.00 C ATOM 137 OD1 ASP A 11 -4.547 -2.366 6.495 1.00 0.00 O ATOM 138 OD2 ASP A 11 -5.274 -4.221 5.568 1.00 0.00 O ATOM 0 H ASP A 11 -1.302 -4.806 3.548 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.258 -4.707 3.624 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.373 -3.982 5.538 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.716 -2.454 4.751 1.00 0.00 H new ATOM 143 N GLY A 12 -2.156 -2.905 1.891 1.00 0.00 N ATOM 144 CA GLY A 12 -2.067 -1.964 0.790 1.00 0.00 C ATOM 145 C GLY A 12 -0.786 -1.155 0.813 1.00 0.00 C ATOM 146 O GLY A 12 -0.033 -1.196 1.786 1.00 0.00 O ATOM 0 H GLY A 12 -1.268 -3.320 2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.132 -2.507 -0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.920 -1.287 0.827 1.00 0.00 H new ATOM 150 N ARG A 13 -0.538 -0.417 -0.265 1.00 0.00 N ATOM 151 CA ARG A 13 0.661 0.408 -0.371 1.00 0.00 C ATOM 152 C ARG A 13 0.299 1.888 -0.447 1.00 0.00 C ATOM 153 O ARG A 13 -0.857 2.244 -0.680 1.00 0.00 O ATOM 154 CB ARG A 13 1.478 0.007 -1.602 1.00 0.00 C ATOM 155 CG ARG A 13 0.683 0.023 -2.899 1.00 0.00 C ATOM 156 CD ARG A 13 1.393 -0.752 -3.998 1.00 0.00 C ATOM 157 NE ARG A 13 2.012 0.134 -4.981 1.00 0.00 N ATOM 158 CZ ARG A 13 2.966 -0.249 -5.827 1.00 0.00 C ATOM 159 NH1 ARG A 13 3.414 -1.498 -5.812 1.00 0.00 N ATOM 160 NH2 ARG A 13 3.473 0.619 -6.691 1.00 0.00 N ATOM 0 H ARG A 13 -1.152 -0.373 -1.078 1.00 0.00 H new ATOM 0 HA ARG A 13 1.262 0.244 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.327 0.684 -1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.883 -0.993 -1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.303 -0.408 -2.728 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.529 1.053 -3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.156 -1.392 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.680 -1.407 -4.499 1.00 0.00 H new ATOM 0 HE ARG A 13 1.695 1.103 -5.022 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.027 -2.171 -5.150 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.145 -1.785 -6.463 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.132 1.580 -6.708 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.204 0.326 -7.339 1.00 0.00 H new ATOM 174 N ILE A 14 1.294 2.747 -0.250 1.00 0.00 N ATOM 175 CA ILE A 14 1.082 4.189 -0.296 1.00 0.00 C ATOM 176 C ILE A 14 1.837 4.818 -1.463 1.00 0.00 C ATOM 177 O ILE A 14 2.354 5.930 -1.355 1.00 0.00 O ATOM 178 CB ILE A 14 1.524 4.870 1.016 1.00 0.00 C ATOM 179 CG1 ILE A 14 2.837 4.268 1.522 1.00 0.00 C ATOM 180 CG2 ILE A 14 0.436 4.742 2.071 1.00 0.00 C ATOM 181 CD1 ILE A 14 3.997 4.455 0.569 1.00 0.00 C ATOM 0 H ILE A 14 2.256 2.469 -0.057 1.00 0.00 H new ATOM 0 HA ILE A 14 0.012 4.345 -0.431 1.00 0.00 H new ATOM 0 HB ILE A 14 1.690 5.929 0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.089 4.721 2.481 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.693 3.202 1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.762 5.227 2.991 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.476 5.219 1.713 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.241 3.688 2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.893 4.003 0.994 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.766 3.977 -0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.168 5.519 0.409 1.00 0.00 H new ATOM 193 N LEU A 15 1.896 4.098 -2.578 1.00 0.00 N ATOM 194 CA LEU A 15 2.588 4.585 -3.766 1.00 0.00 C ATOM 195 C LEU A 15 1.593 4.968 -4.858 1.00 0.00 C ATOM 196 O LEU A 15 0.917 4.110 -5.424 1.00 0.00 O ATOM 197 CB LEU A 15 3.554 3.521 -4.290 1.00 0.00 C ATOM 198 CG LEU A 15 4.297 3.893 -5.575 1.00 0.00 C ATOM 199 CD1 LEU A 15 4.998 5.233 -5.417 1.00 0.00 C ATOM 200 CD2 LEU A 15 5.296 2.807 -5.945 1.00 0.00 C ATOM 0 H LEU A 15 1.473 3.176 -2.684 1.00 0.00 H new ATOM 0 HA LEU A 15 3.153 5.474 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.288 3.306 -3.514 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.996 2.601 -4.465 1.00 0.00 H new ATOM 0 HG LEU A 15 3.569 3.980 -6.382 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.521 5.481 -6.341 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.261 6.006 -5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.715 5.174 -4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.816 3.087 -6.861 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.020 2.689 -5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.769 1.866 -6.100 1.00 0.00 H new ATOM 212 N ALA A 16 1.510 6.263 -5.148 1.00 0.00 N ATOM 213 CA ALA A 16 0.599 6.760 -6.171 1.00 0.00 C ATOM 214 C ALA A 16 1.278 6.805 -7.536 1.00 0.00 C ATOM 215 O ALA A 16 1.268 7.832 -8.214 1.00 0.00 O ATOM 216 CB ALA A 16 0.080 8.139 -5.790 1.00 0.00 C ATOM 0 H ALA A 16 2.063 6.986 -4.688 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.244 6.073 -6.237 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.599 8.498 -6.563 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.451 8.078 -4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.918 8.829 -5.694 1.00 0.00 H new ATOM 222 N GLY A 17 1.868 5.682 -7.935 1.00 0.00 N ATOM 223 CA GLY A 17 2.543 5.614 -9.217 1.00 0.00 C ATOM 224 C GLY A 17 3.760 6.516 -9.281 1.00 0.00 C ATOM 225 O GLY A 17 3.754 7.569 -8.609 1.00 0.00 O ATOM 226 OXT GLY A 17 4.719 6.168 -10.001 1.00 0.00 O ATOM 0 H GLY A 17 1.890 4.818 -7.393 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.847 4.585 -9.410 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.846 5.894 -10.007 1.00 0.00 H new TER 230 GLY A 17