USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 7 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.933 (180deg=-0.933) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 74:sc= -0.866 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.281 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.634 0.628 -0.037 1.00 33.10 N ATOM 2 CA GLY A 1 2.118 0.264 -1.375 1.00 1.01 C ATOM 3 C GLY A 1 2.917 -1.031 -1.555 1.00 63.42 C ATOM 4 O GLY A 1 3.183 -1.344 -2.709 1.00 21.40 O ATOM 0 H2 GLY A 1 1.115 1.528 -0.089 1.00 33.10 H new ATOM 0 HA2 GLY A 1 1.251 0.209 -2.033 1.00 1.01 H new ATOM 0 HA3 GLY A 1 2.739 1.085 -1.734 1.00 1.01 H new ATOM 8 N GLY A 2 3.327 -1.806 -0.507 1.00 75.21 N ATOM 9 CA GLY A 2 4.196 -2.976 -0.685 1.00 20.44 C ATOM 10 C GLY A 2 3.912 -4.021 0.362 1.00 62.12 C ATOM 11 O GLY A 2 3.067 -3.751 1.209 1.00 23.11 O ATOM 0 H GLY A 2 3.062 -1.629 0.462 1.00 75.21 H new ATOM 0 HA2 GLY A 2 4.044 -3.399 -1.678 1.00 20.44 H new ATOM 0 HA3 GLY A 2 5.241 -2.670 -0.626 1.00 20.44 H new ATOM 15 N PRO A 3 4.540 -5.215 0.377 1.00 54.13 N ATOM 16 CA PRO A 3 4.216 -6.229 1.384 1.00 15.44 C ATOM 17 C PRO A 3 4.863 -6.024 2.741 1.00 51.21 C ATOM 18 O PRO A 3 5.400 -6.965 3.298 1.00 44.31 O ATOM 19 CB PRO A 3 4.806 -7.486 0.686 1.00 30.24 C ATOM 20 CG PRO A 3 6.036 -6.924 -0.067 1.00 25.44 C ATOM 21 CD PRO A 3 5.483 -5.601 -0.664 1.00 13.42 C ATOM 0 HA PRO A 3 3.155 -6.248 1.634 1.00 15.44 H new ATOM 0 HB2 PRO A 3 5.090 -8.252 1.408 1.00 30.24 H new ATOM 0 HB3 PRO A 3 4.089 -7.942 0.003 1.00 30.24 H new ATOM 0 HG2 PRO A 3 6.877 -6.747 0.603 1.00 25.44 H new ATOM 0 HG3 PRO A 3 6.384 -7.606 -0.843 1.00 25.44 H new ATOM 0 HD2 PRO A 3 6.264 -4.855 -0.814 1.00 13.42 H new ATOM 0 HD3 PRO A 3 4.998 -5.752 -1.628 1.00 13.42 H new ATOM 29 N LEU A 4 4.816 -4.795 3.294 1.00 71.44 N ATOM 30 CA LEU A 4 5.448 -4.491 4.579 1.00 41.51 C ATOM 31 C LEU A 4 4.651 -3.359 5.247 1.00 33.43 C ATOM 32 O LEU A 4 3.481 -3.233 4.916 1.00 14.11 O ATOM 33 CB LEU A 4 6.958 -4.175 4.304 1.00 71.15 C ATOM 34 CG LEU A 4 7.916 -5.351 3.979 1.00 71.23 C ATOM 35 CD1 LEU A 4 9.333 -4.775 3.646 1.00 53.22 C ATOM 36 CD2 LEU A 4 7.980 -6.356 5.163 1.00 63.11 C ATOM 0 H LEU A 4 4.344 -4.000 2.864 1.00 71.44 H new ATOM 0 HA LEU A 4 5.433 -5.323 5.283 1.00 41.51 H new ATOM 0 HB2 LEU A 4 7.003 -3.472 3.472 1.00 71.15 H new ATOM 0 HB3 LEU A 4 7.353 -3.659 5.179 1.00 71.15 H new ATOM 0 HG LEU A 4 7.541 -5.898 3.114 1.00 71.23 H new ATOM 0 HD11 LEU A 4 10.014 -5.594 3.416 1.00 53.22 H new ATOM 0 HD12 LEU A 4 9.262 -4.110 2.786 1.00 53.22 H new ATOM 0 HD13 LEU A 4 9.711 -4.219 4.504 1.00 53.22 H new ATOM 0 HD21 LEU A 4 8.658 -7.172 4.912 1.00 63.11 H new ATOM 0 HD22 LEU A 4 8.342 -5.845 6.055 1.00 63.11 H new ATOM 0 HD23 LEU A 4 6.985 -6.757 5.354 1.00 63.11 H new ATOM 48 N ALA A 5 5.232 -2.541 6.179 1.00 71.31 N ATOM 49 CA ALA A 5 4.544 -1.482 6.906 1.00 54.33 C ATOM 50 C ALA A 5 5.222 -0.134 6.684 1.00 54.10 C ATOM 51 O ALA A 5 6.128 0.245 7.425 1.00 55.52 O ATOM 52 CB ALA A 5 4.489 -1.810 8.390 1.00 2.55 C ATOM 0 H ALA A 5 6.216 -2.621 6.435 1.00 71.31 H new ATOM 0 HA ALA A 5 3.526 -1.414 6.523 1.00 54.33 H new ATOM 0 HB1 ALA A 5 3.972 -1.010 8.920 1.00 2.55 H new ATOM 0 HB2 ALA A 5 3.953 -2.748 8.536 1.00 2.55 H new ATOM 0 HB3 ALA A 5 5.503 -1.908 8.779 1.00 2.55 H new ATOM 58 N GLY A 6 4.630 0.722 5.825 1.00 32.31 N ATOM 59 CA GLY A 6 5.148 2.061 5.510 1.00 12.20 C ATOM 60 C GLY A 6 4.151 3.114 5.065 1.00 53.11 C ATOM 61 O GLY A 6 4.370 4.276 5.377 1.00 33.33 O ATOM 0 H GLY A 6 3.769 0.496 5.327 1.00 32.31 H new ATOM 0 HA2 GLY A 6 5.663 2.438 6.394 1.00 12.20 H new ATOM 0 HA3 GLY A 6 5.897 1.955 4.725 1.00 12.20 H new ATOM 65 N GLU A 7 3.080 2.738 4.332 1.00 74.12 N ATOM 66 CA GLU A 7 1.996 3.641 3.934 1.00 63.12 C ATOM 67 C GLU A 7 0.728 3.151 4.598 1.00 51.04 C ATOM 68 O GLU A 7 0.758 2.129 5.271 1.00 61.40 O ATOM 69 CB GLU A 7 1.788 3.634 2.361 1.00 34.11 C ATOM 70 CG GLU A 7 1.936 2.219 1.767 1.00 22.35 C ATOM 71 CD GLU A 7 1.432 1.912 0.369 1.00 52.33 C ATOM 72 OE1 GLU A 7 1.023 2.785 -0.363 1.00 65.41 O ATOM 0 H GLU A 7 2.950 1.783 3.999 1.00 74.12 H new ATOM 0 HA GLU A 7 2.244 4.658 4.237 1.00 63.12 H new ATOM 0 HB2 GLU A 7 0.799 4.025 2.124 1.00 34.11 H new ATOM 0 HB3 GLU A 7 2.514 4.301 1.896 1.00 34.11 H new ATOM 0 HG2 GLU A 7 2.997 1.971 1.788 1.00 22.35 H new ATOM 0 HG3 GLU A 7 1.435 1.531 2.448 1.00 22.35 H new ATOM 79 N GLU A 8 -0.399 3.867 4.409 1.00 1.04 N ATOM 80 CA GLU A 8 -1.653 3.433 5.016 1.00 22.51 C ATOM 81 C GLU A 8 -2.046 2.051 4.521 1.00 2.25 C ATOM 82 O GLU A 8 -2.681 1.335 5.277 1.00 20.23 O ATOM 83 CB GLU A 8 -2.765 4.466 4.676 1.00 61.14 C ATOM 84 CG GLU A 8 -3.863 4.533 5.768 1.00 20.43 C ATOM 85 CD GLU A 8 -5.183 4.983 5.188 1.00 63.30 C ATOM 86 OE1 GLU A 8 -5.199 5.578 4.073 1.00 5.20 O ATOM 87 OE2 GLU A 8 -6.233 4.738 5.844 1.00 54.23 O ATOM 0 H GLU A 8 -0.458 4.722 3.856 1.00 1.04 H new ATOM 0 HA GLU A 8 -1.524 3.374 6.097 1.00 22.51 H new ATOM 0 HB2 GLU A 8 -2.316 5.452 4.555 1.00 61.14 H new ATOM 0 HB3 GLU A 8 -3.221 4.204 3.721 1.00 61.14 H new ATOM 0 HG2 GLU A 8 -3.981 3.553 6.230 1.00 20.43 H new ATOM 0 HG3 GLU A 8 -3.555 5.221 6.555 1.00 20.43 H new ATOM 94 N MET A 9 -1.703 1.671 3.262 1.00 64.32 N ATOM 95 CA MET A 9 -2.174 0.405 2.687 1.00 32.22 C ATOM 96 C MET A 9 -1.049 -0.602 2.533 1.00 71.44 C ATOM 97 O MET A 9 -0.813 -1.073 1.433 1.00 35.14 O ATOM 98 CB MET A 9 -2.829 0.684 1.306 1.00 62.54 C ATOM 99 CG MET A 9 -4.078 1.596 1.414 1.00 14.35 C ATOM 100 SD MET A 9 -5.562 0.638 1.892 1.00 12.13 S ATOM 101 CE MET A 9 -6.363 0.382 0.270 1.00 41.03 C ATOM 0 H MET A 9 -1.110 2.222 2.642 1.00 64.32 H new ATOM 0 HA MET A 9 -2.905 -0.027 3.370 1.00 32.22 H new ATOM 0 HB2 MET A 9 -2.097 1.153 0.648 1.00 62.54 H new ATOM 0 HB3 MET A 9 -3.113 -0.262 0.844 1.00 62.54 H new ATOM 0 HG2 MET A 9 -3.896 2.380 2.149 1.00 14.35 H new ATOM 0 HG3 MET A 9 -4.254 2.090 0.458 1.00 14.35 H new ATOM 0 HE1 MET A 9 -7.282 -0.189 0.404 1.00 41.03 H new ATOM 0 HE2 MET A 9 -6.598 1.348 -0.176 1.00 41.03 H new ATOM 0 HE3 MET A 9 -5.688 -0.167 -0.387 1.00 41.03 H new ATOM 111 N GLY A 10 -0.356 -0.972 3.638 1.00 63.13 N ATOM 112 CA GLY A 10 0.696 -1.990 3.548 1.00 75.15 C ATOM 113 C GLY A 10 1.852 -1.495 2.718 1.00 24.13 C ATOM 114 O GLY A 10 1.715 -1.516 1.509 1.00 3.20 O ATOM 0 H GLY A 10 -0.506 -0.589 4.571 1.00 63.13 H new ATOM 0 HA2 GLY A 10 1.045 -2.248 4.548 1.00 75.15 H new ATOM 0 HA3 GLY A 10 0.290 -2.901 3.107 1.00 75.15 H new ATOM 118 N GLY A 11 2.965 -1.045 3.339 1.00 2.43 N ATOM 119 CA GLY A 11 4.071 -0.394 2.622 1.00 12.53 C ATOM 120 C GLY A 11 5.188 -1.309 2.272 1.00 41.01 C ATOM 121 O GLY A 11 5.028 -2.482 2.549 1.00 61.23 O ATOM 0 H GLY A 11 3.116 -1.125 4.345 1.00 2.43 H new ATOM 0 HA2 GLY A 11 3.683 0.055 1.708 1.00 12.53 H new ATOM 0 HA3 GLY A 11 4.460 0.419 3.236 1.00 12.53 H new ATOM 125 N ILE A 12 6.305 -0.825 1.681 1.00 13.51 N ATOM 126 CA ILE A 12 7.465 -1.696 1.432 1.00 13.31 C ATOM 127 C ILE A 12 8.513 -1.553 2.529 1.00 70.41 C ATOM 128 O ILE A 12 9.666 -1.860 2.268 1.00 34.45 O ATOM 129 CB ILE A 12 8.077 -1.511 0.003 1.00 51.20 C ATOM 130 CG1 ILE A 12 8.841 -2.801 -0.451 1.00 75.11 C ATOM 131 CG2 ILE A 12 8.994 -0.260 -0.091 1.00 41.21 C ATOM 132 CD1 ILE A 12 9.202 -2.799 -1.953 1.00 34.44 C ATOM 0 H ILE A 12 6.422 0.141 1.376 1.00 13.51 H new ATOM 0 HA ILE A 12 7.095 -2.721 1.462 1.00 13.31 H new ATOM 0 HB ILE A 12 7.243 -1.345 -0.680 1.00 51.20 H new ATOM 0 HG12 ILE A 12 9.755 -2.899 0.135 1.00 75.11 H new ATOM 0 HG13 ILE A 12 8.227 -3.675 -0.233 1.00 75.11 H new ATOM 0 HG21 ILE A 12 9.393 -0.177 -1.102 1.00 41.21 H new ATOM 0 HG22 ILE A 12 8.416 0.633 0.146 1.00 41.21 H new ATOM 0 HG23 ILE A 12 9.817 -0.358 0.617 1.00 41.21 H new ATOM 0 HD11 ILE A 12 9.729 -3.720 -2.202 1.00 34.44 H new ATOM 0 HD12 ILE A 12 8.290 -2.731 -2.546 1.00 34.44 H new ATOM 0 HD13 ILE A 12 9.842 -1.944 -2.172 1.00 34.44 H new ATOM 144 N THR A 13 8.161 -1.091 3.761 1.00 52.03 N ATOM 145 CA THR A 13 9.153 -0.849 4.801 1.00 73.14 C ATOM 146 C THR A 13 8.822 -1.628 6.068 1.00 34.32 C ATOM 147 O THR A 13 7.705 -1.554 6.582 1.00 73.32 O ATOM 148 CB THR A 13 9.253 0.649 5.144 1.00 53.20 C ATOM 149 OG1 THR A 13 7.944 1.229 5.195 1.00 62.51 O ATOM 150 CG2 THR A 13 10.099 1.385 4.116 1.00 72.32 C ATOM 0 H THR A 13 7.201 -0.886 4.039 1.00 52.03 H new ATOM 0 HA THR A 13 10.112 -1.189 4.409 1.00 73.14 H new ATOM 0 HB THR A 13 9.731 0.744 6.119 1.00 53.20 H new ATOM 0 HG1 THR A 13 7.490 0.941 6.015 1.00 62.51 H new ATOM 0 HG21 THR A 13 10.155 2.441 4.380 1.00 72.32 H new ATOM 0 HG22 THR A 13 11.103 0.961 4.101 1.00 72.32 H new ATOM 0 HG23 THR A 13 9.646 1.281 3.130 1.00 72.32 H new ATOM 158 N THR A 14 9.800 -2.376 6.570 1.00 14.14 N ATOM 159 CA THR A 14 9.612 -3.170 7.778 1.00 12.52 C ATOM 160 C THR A 14 9.716 -2.302 9.028 1.00 73.34 C ATOM 161 O THR A 14 10.811 -2.041 9.525 1.00 23.22 O ATOM 162 CB THR A 14 10.646 -4.307 7.869 1.00 21.34 C ATOM 163 OG1 THR A 14 10.539 -5.160 6.724 1.00 34.12 O ATOM 164 CG2 THR A 14 10.442 -5.124 9.137 1.00 44.42 C ATOM 0 H THR A 14 10.730 -2.448 6.158 1.00 14.14 H new ATOM 0 HA THR A 14 8.613 -3.602 7.721 1.00 12.52 H new ATOM 0 HB THR A 14 11.641 -3.862 7.898 1.00 21.34 H new ATOM 0 HG1 THR A 14 11.201 -5.879 6.789 1.00 34.12 H new ATOM 0 HG21 THR A 14 11.184 -5.921 9.179 1.00 44.42 H new ATOM 0 HG22 THR A 14 10.553 -4.478 10.008 1.00 44.42 H new ATOM 0 HG23 THR A 14 9.442 -5.558 9.133 1.00 44.42 H new TER 172 THR A 14