USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 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+ -167:sc= -1.68 (180deg=-2.09) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.368 -2.890 -1.378 1.00 0.00 N ATOM 2 CA GLY A 1 1.284 -2.433 -0.348 1.00 0.00 C ATOM 3 C GLY A 1 0.967 -3.015 1.017 1.00 0.00 C ATOM 4 O GLY A 1 -0.066 -3.659 1.194 1.00 0.00 O ATOM 0 H3 GLY A 1 0.750 -2.648 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.302 -2.704 -0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.248 -1.345 -0.292 1.00 0.00 H new ATOM 8 N PRO A 2 1.848 -2.804 2.011 1.00 0.00 N ATOM 9 CA PRO A 2 1.644 -3.320 3.365 1.00 0.00 C ATOM 10 C PRO A 2 0.561 -2.550 4.127 1.00 0.00 C ATOM 11 O PRO A 2 -0.615 -2.901 4.056 1.00 0.00 O ATOM 12 CB PRO A 2 3.018 -3.152 4.019 1.00 0.00 C ATOM 13 CG PRO A 2 3.660 -2.022 3.288 1.00 0.00 C ATOM 14 CD PRO A 2 3.109 -2.048 1.886 1.00 0.00 C ATOM 0 HA PRO A 2 1.291 -4.351 3.366 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.924 -2.931 5.082 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.609 -4.064 3.934 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.439 -1.071 3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.744 -2.132 3.280 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.935 -1.041 1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.798 -2.533 1.195 1.00 0.00 H new ATOM 22 N LYS A 3 0.953 -1.505 4.855 1.00 0.00 N ATOM 23 CA LYS A 3 -0.003 -0.708 5.617 1.00 0.00 C ATOM 24 C LYS A 3 -0.542 0.451 4.784 1.00 0.00 C ATOM 25 O LYS A 3 -0.030 1.569 4.854 1.00 0.00 O ATOM 26 CB LYS A 3 0.648 -0.177 6.897 1.00 0.00 C ATOM 27 CG LYS A 3 -0.218 -0.352 8.135 1.00 0.00 C ATOM 28 CD LYS A 3 0.072 0.719 9.175 1.00 0.00 C ATOM 29 CE LYS A 3 -0.982 1.814 9.157 1.00 0.00 C ATOM 30 NZ LYS A 3 -1.328 2.275 10.530 1.00 0.00 N ATOM 0 H LYS A 3 1.921 -1.193 4.932 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.840 -1.353 5.884 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.597 -0.689 7.052 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.874 0.881 6.768 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.270 -0.311 7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.042 -1.337 8.567 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.109 0.265 10.165 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.053 1.154 8.986 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.618 2.658 8.572 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.880 1.445 8.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.050 3.022 10.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.699 1.475 11.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.477 2.651 10.995 1.00 0.00 H new ATOM 44 N GLY A 4 -1.580 0.182 3.999 1.00 0.00 N ATOM 45 CA GLY A 4 -2.169 1.217 3.170 1.00 0.00 C ATOM 46 C GLY A 4 -3.655 1.009 2.948 1.00 0.00 C ATOM 47 O GLY A 4 -4.311 0.306 3.716 1.00 0.00 O ATOM 0 H GLY A 4 -2.023 -0.733 3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.007 2.188 3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.661 1.239 2.206 1.00 0.00 H new ATOM 51 N ASP A 5 -4.186 1.624 1.896 1.00 0.00 N ATOM 52 CA ASP A 5 -5.604 1.506 1.575 1.00 0.00 C ATOM 53 C ASP A 5 -5.818 0.712 0.287 1.00 0.00 C ATOM 54 O ASP A 5 -6.912 0.208 0.035 1.00 0.00 O ATOM 55 CB ASP A 5 -6.235 2.894 1.442 1.00 0.00 C ATOM 56 CG ASP A 5 -5.402 3.832 0.588 1.00 0.00 C ATOM 57 OD1 ASP A 5 -4.410 3.367 -0.012 1.00 0.00 O ATOM 58 OD2 ASP A 5 -5.743 5.031 0.520 1.00 0.00 O ATOM 0 H ASP A 5 -3.655 2.209 1.251 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.087 0.968 2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.229 2.797 1.006 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.363 3.328 2.434 1.00 0.00 H new ATOM 63 N PHE A 6 -4.771 0.605 -0.526 1.00 0.00 N ATOM 64 CA PHE A 6 -4.853 -0.128 -1.785 1.00 0.00 C ATOM 65 C PHE A 6 -4.053 -1.427 -1.709 1.00 0.00 C ATOM 66 O PHE A 6 -2.852 -1.441 -1.978 1.00 0.00 O ATOM 67 CB PHE A 6 -4.337 0.736 -2.938 1.00 0.00 C ATOM 68 CG PHE A 6 -5.379 1.649 -3.518 1.00 0.00 C ATOM 69 CD1 PHE A 6 -5.732 1.558 -4.855 1.00 0.00 C ATOM 70 CD2 PHE A 6 -6.006 2.598 -2.726 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.691 2.396 -5.391 1.00 0.00 C ATOM 72 CE2 PHE A 6 -6.965 3.440 -3.257 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.308 3.339 -4.592 1.00 0.00 C ATOM 0 H PHE A 6 -3.857 1.016 -0.336 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.899 -0.375 -1.967 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.497 1.335 -2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.956 0.086 -3.726 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.252 0.824 -5.485 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.742 2.681 -1.682 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.958 2.314 -6.434 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.446 4.176 -2.629 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.057 3.996 -5.010 1.00 0.00 H new ATOM 83 N PRO A 7 -4.710 -2.541 -1.336 1.00 0.00 N ATOM 84 CA PRO A 7 -4.055 -3.848 -1.219 1.00 0.00 C ATOM 85 C PRO A 7 -3.126 -4.149 -2.392 1.00 0.00 C ATOM 86 O PRO A 7 -3.466 -3.898 -3.548 1.00 0.00 O ATOM 87 CB PRO A 7 -5.231 -4.821 -1.204 1.00 0.00 C ATOM 88 CG PRO A 7 -6.344 -4.050 -0.582 1.00 0.00 C ATOM 89 CD PRO A 7 -6.145 -2.614 -0.993 1.00 0.00 C ATOM 0 HA PRO A 7 -3.416 -3.907 -0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.489 -5.148 -2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.998 -5.717 -0.628 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.311 -4.421 -0.921 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.327 -4.150 0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.773 -2.351 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.399 -1.928 -0.185 1.00 0.00 H new ATOM 97 N ASP A 8 -1.952 -4.693 -2.083 1.00 0.00 N ATOM 98 CA ASP A 8 -0.973 -5.032 -3.110 1.00 0.00 C ATOM 99 C ASP A 8 0.000 -6.097 -2.607 1.00 0.00 C ATOM 100 O ASP A 8 0.315 -7.049 -3.321 1.00 0.00 O ATOM 101 CB ASP A 8 -0.210 -3.779 -3.555 1.00 0.00 C ATOM 102 CG ASP A 8 0.830 -3.327 -2.545 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.030 -3.368 -2.816 1.00 0.00 O ATOM 0 H ASP A 8 -1.656 -4.908 -1.131 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.508 -5.439 -3.968 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.280 -3.978 -4.508 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.920 -2.969 -3.724 1.00 0.00 H new ATOM 108 N VAL A 9 0.471 -5.929 -1.375 1.00 0.00 N ATOM 109 CA VAL A 9 1.406 -6.875 -0.778 1.00 0.00 C ATOM 110 C VAL A 9 1.228 -6.940 0.737 1.00 0.00 C ATOM 111 O VAL A 9 2.203 -6.991 1.488 1.00 0.00 O ATOM 112 CB VAL A 9 2.867 -6.503 -1.106 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.229 -5.151 -0.504 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.819 -7.589 -0.621 1.00 0.00 C ATOM 0 H VAL A 9 0.220 -5.146 -0.771 1.00 0.00 H new ATOM 0 HA VAL A 9 1.188 -7.854 -1.206 1.00 0.00 H new ATOM 0 HB VAL A 9 2.966 -6.425 -2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.263 -4.909 -0.748 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.571 -4.383 -0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.112 -5.192 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.844 -7.308 -0.862 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.718 -7.706 0.458 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.576 -8.531 -1.112 1.00 0.00 H new ATOM 124 N GLY A 10 -0.025 -6.936 1.180 1.00 0.00 N ATOM 125 CA GLY A 10 -0.311 -6.993 2.601 1.00 0.00 C ATOM 126 C GLY A 10 -1.684 -6.446 2.936 1.00 0.00 C ATOM 127 O GLY A 10 -2.683 -7.160 2.848 1.00 0.00 O ATOM 0 H GLY A 10 -0.848 -6.894 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.241 -8.026 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.445 -6.426 3.144 1.00 0.00 H new ATOM 131 N ASP A 11 -1.736 -5.174 3.319 1.00 0.00 N ATOM 132 CA ASP A 11 -2.998 -4.531 3.666 1.00 0.00 C ATOM 133 C ASP A 11 -3.353 -3.454 2.646 1.00 0.00 C ATOM 134 O ASP A 11 -4.521 -3.271 2.303 1.00 0.00 O ATOM 135 CB ASP A 11 -2.917 -3.919 5.065 1.00 0.00 C ATOM 136 CG ASP A 11 -4.220 -4.050 5.830 1.00 0.00 C ATOM 137 OD1 ASP A 11 -5.270 -4.249 5.184 1.00 0.00 O ATOM 138 OD2 ASP A 11 -4.189 -3.954 7.075 1.00 0.00 O ATOM 0 H ASP A 11 -0.919 -4.569 3.397 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.780 -5.290 3.657 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.119 -4.406 5.626 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.652 -2.865 4.983 1.00 0.00 H new ATOM 143 N GLY A 12 -2.336 -2.746 2.162 1.00 0.00 N ATOM 144 CA GLY A 12 -2.562 -1.699 1.184 1.00 0.00 C ATOM 145 C GLY A 12 -1.332 -0.844 0.949 1.00 0.00 C ATOM 146 O GLY A 12 -0.432 -0.795 1.787 1.00 0.00 O ATOM 0 H GLY A 12 -1.361 -2.879 2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.873 -2.149 0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.382 -1.064 1.520 1.00 0.00 H new ATOM 150 N ARG A 13 -1.296 -0.167 -0.195 1.00 0.00 N ATOM 151 CA ARG A 13 -0.169 0.693 -0.540 1.00 0.00 C ATOM 152 C ARG A 13 -0.554 2.165 -0.437 1.00 0.00 C ATOM 153 O ARG A 13 -1.645 2.502 0.024 1.00 0.00 O ATOM 154 CB ARG A 13 0.324 0.382 -1.955 1.00 0.00 C ATOM 155 CG ARG A 13 -0.682 0.725 -3.042 1.00 0.00 C ATOM 156 CD ARG A 13 -0.248 0.182 -4.394 1.00 0.00 C ATOM 157 NE ARG A 13 -1.271 0.378 -5.418 1.00 0.00 N ATOM 158 CZ ARG A 13 -1.555 1.557 -5.967 1.00 0.00 C ATOM 159 NH1 ARG A 13 -0.896 2.647 -5.593 1.00 0.00 N ATOM 160 NH2 ARG A 13 -2.500 1.647 -6.893 1.00 0.00 N ATOM 0 H ARG A 13 -2.034 -0.197 -0.898 1.00 0.00 H new ATOM 0 HA ARG A 13 0.635 0.496 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.246 0.934 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.569 -0.678 -2.020 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.657 0.314 -2.780 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.798 1.807 -3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.674 0.675 -4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.026 -0.881 -4.303 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.799 -0.437 -5.731 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.168 2.584 -4.882 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.118 3.548 -6.017 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.009 0.813 -7.185 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.718 2.550 -7.314 1.00 0.00 H new