USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 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= -0.475 (180deg=-0.475) USER MOD Single : A 9 MET CE :methyl 175:sc= 0 (180deg=-0.0297) USER MOD Single : A 13 THR OG1 : rot 14:sc= -0.169! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.964 0.824 -0.292 1.00 61.20 N ATOM 2 CA GLY A 1 2.305 0.321 -1.624 1.00 15.52 C ATOM 3 C GLY A 1 3.159 -0.975 -1.741 1.00 51.42 C ATOM 4 O GLY A 1 3.734 -1.124 -2.801 1.00 12.33 O ATOM 0 H2 GLY A 1 1.395 1.690 -0.383 1.00 61.20 H new ATOM 0 HA2 GLY A 1 1.372 0.151 -2.161 1.00 15.52 H new ATOM 0 HA3 GLY A 1 2.836 1.114 -2.150 1.00 15.52 H new ATOM 8 N GLY A 2 3.268 -1.921 -0.744 1.00 22.41 N ATOM 9 CA GLY A 2 4.216 -3.049 -0.818 1.00 63.10 C ATOM 10 C GLY A 2 3.926 -4.072 0.245 1.00 30.52 C ATOM 11 O GLY A 2 3.094 -3.786 1.083 1.00 32.15 O ATOM 0 H GLY A 2 2.706 -1.908 0.107 1.00 22.41 H new ATOM 0 HA2 GLY A 2 4.155 -3.515 -1.801 1.00 63.10 H new ATOM 0 HA3 GLY A 2 5.235 -2.680 -0.703 1.00 63.10 H new ATOM 15 N PRO A 3 4.563 -5.262 0.305 1.00 63.14 N ATOM 16 CA PRO A 3 4.205 -6.270 1.289 1.00 3.34 C ATOM 17 C PRO A 3 4.823 -6.093 2.673 1.00 13.31 C ATOM 18 O PRO A 3 5.337 -7.047 3.227 1.00 34.43 O ATOM 19 CB PRO A 3 4.819 -7.520 0.579 1.00 22.44 C ATOM 20 CG PRO A 3 6.107 -6.938 -0.062 1.00 4.34 C ATOM 21 CD PRO A 3 5.567 -5.615 -0.669 1.00 32.24 C ATOM 0 HA PRO A 3 3.139 -6.280 1.518 1.00 3.34 H new ATOM 0 HB2 PRO A 3 5.042 -8.320 1.285 1.00 22.44 H new ATOM 0 HB3 PRO A 3 4.144 -7.935 -0.170 1.00 22.44 H new ATOM 0 HG2 PRO A 3 6.891 -6.763 0.675 1.00 4.34 H new ATOM 0 HG3 PRO A 3 6.524 -7.599 -0.821 1.00 4.34 H new ATOM 0 HD2 PRO A 3 6.342 -4.854 -0.758 1.00 32.24 H new ATOM 0 HD3 PRO A 3 5.146 -5.758 -1.664 1.00 32.24 H new ATOM 29 N LEU A 4 4.726 -4.884 3.281 1.00 73.11 N ATOM 30 CA LEU A 4 5.316 -4.603 4.603 1.00 33.41 C ATOM 31 C LEU A 4 4.495 -3.446 5.205 1.00 44.10 C ATOM 32 O LEU A 4 3.364 -3.324 4.784 1.00 20.51 O ATOM 33 CB LEU A 4 6.849 -4.322 4.380 1.00 23.30 C ATOM 34 CG LEU A 4 7.826 -5.521 4.092 1.00 64.03 C ATOM 35 CD1 LEU A 4 9.229 -4.946 3.713 1.00 70.45 C ATOM 36 CD2 LEU A 4 7.920 -6.461 5.324 1.00 3.40 C ATOM 0 H LEU A 4 4.240 -4.087 2.869 1.00 73.11 H new ATOM 0 HA LEU A 4 5.271 -5.422 5.321 1.00 33.41 H new ATOM 0 HB2 LEU A 4 6.935 -3.624 3.547 1.00 23.30 H new ATOM 0 HB3 LEU A 4 7.218 -3.806 5.267 1.00 23.30 H new ATOM 0 HG LEU A 4 7.444 -6.115 3.261 1.00 64.03 H new ATOM 0 HD11 LEU A 4 9.916 -5.767 3.511 1.00 70.45 H new ATOM 0 HD12 LEU A 4 9.138 -4.322 2.824 1.00 70.45 H new ATOM 0 HD13 LEU A 4 9.612 -4.347 4.539 1.00 70.45 H new ATOM 0 HD21 LEU A 4 8.601 -7.283 5.103 1.00 3.40 H new ATOM 0 HD22 LEU A 4 8.293 -5.901 6.181 1.00 3.40 H new ATOM 0 HD23 LEU A 4 6.932 -6.860 5.554 1.00 3.40 H new ATOM 48 N ALA A 5 5.017 -2.613 6.144 1.00 52.31 N ATOM 49 CA ALA A 5 4.309 -1.547 6.842 1.00 52.21 C ATOM 50 C ALA A 5 5.037 -0.215 6.693 1.00 31.22 C ATOM 51 O ALA A 5 5.856 0.153 7.534 1.00 22.20 O ATOM 52 CB ALA A 5 4.143 -1.898 8.313 1.00 70.51 C ATOM 0 H ALA A 5 5.991 -2.684 6.437 1.00 52.31 H new ATOM 0 HA ALA A 5 3.322 -1.444 6.391 1.00 52.21 H new ATOM 0 HB1 ALA A 5 3.613 -1.093 8.822 1.00 70.51 H new ATOM 0 HB2 ALA A 5 3.573 -2.823 8.404 1.00 70.51 H new ATOM 0 HB3 ALA A 5 5.124 -2.030 8.768 1.00 70.51 H new ATOM 58 N GLY A 6 4.750 0.606 5.654 1.00 73.32 N ATOM 59 CA GLY A 6 5.243 1.988 5.507 1.00 10.35 C ATOM 60 C GLY A 6 4.275 3.041 4.959 1.00 60.45 C ATOM 61 O GLY A 6 4.596 4.210 5.086 1.00 54.12 O ATOM 0 H GLY A 6 4.155 0.314 4.879 1.00 73.32 H new ATOM 0 HA2 GLY A 6 5.586 2.326 6.485 1.00 10.35 H new ATOM 0 HA3 GLY A 6 6.115 1.964 4.854 1.00 10.35 H new ATOM 65 N GLU A 7 3.112 2.694 4.355 1.00 33.31 N ATOM 66 CA GLU A 7 2.123 3.654 3.826 1.00 13.40 C ATOM 67 C GLU A 7 0.792 3.200 4.395 1.00 41.53 C ATOM 68 O GLU A 7 0.757 2.154 5.042 1.00 50.11 O ATOM 69 CB GLU A 7 2.044 3.699 2.244 1.00 63.52 C ATOM 70 CG GLU A 7 2.136 2.291 1.643 1.00 60.42 C ATOM 71 CD GLU A 7 2.175 2.098 0.141 1.00 12.04 C ATOM 72 OE1 GLU A 7 2.444 3.034 -0.607 1.00 0.35 O ATOM 0 H GLU A 7 2.834 1.722 4.222 1.00 33.31 H new ATOM 0 HA GLU A 7 2.406 4.666 4.117 1.00 13.40 H new ATOM 0 HB2 GLU A 7 1.109 4.168 1.937 1.00 63.52 H new ATOM 0 HB3 GLU A 7 2.853 4.317 1.854 1.00 63.52 H new ATOM 0 HG2 GLU A 7 3.033 1.825 2.051 1.00 60.42 H new ATOM 0 HG3 GLU A 7 1.284 1.725 2.018 1.00 60.42 H new ATOM 79 N GLU A 8 -0.298 3.961 4.168 1.00 63.33 N ATOM 80 CA GLU A 8 -1.599 3.604 4.735 1.00 14.03 C ATOM 81 C GLU A 8 -2.061 2.251 4.213 1.00 25.32 C ATOM 82 O GLU A 8 -2.752 1.579 4.958 1.00 71.40 O ATOM 83 CB GLU A 8 -2.601 4.762 4.425 1.00 32.41 C ATOM 84 CG GLU A 8 -3.828 4.895 5.385 1.00 3.33 C ATOM 85 CD GLU A 8 -5.086 4.286 4.812 1.00 43.15 C ATOM 86 OE1 GLU A 8 -5.501 4.740 3.711 1.00 72.04 O ATOM 87 OE2 GLU A 8 -5.676 3.371 5.452 1.00 13.22 O ATOM 0 H GLU A 8 -0.297 4.811 3.605 1.00 63.33 H new ATOM 0 HA GLU A 8 -1.534 3.492 5.817 1.00 14.03 H new ATOM 0 HB2 GLU A 8 -2.051 5.703 4.441 1.00 32.41 H new ATOM 0 HB3 GLU A 8 -2.974 4.628 3.410 1.00 32.41 H new ATOM 0 HG2 GLU A 8 -3.595 4.412 6.334 1.00 3.33 H new ATOM 0 HG3 GLU A 8 -4.004 5.949 5.598 1.00 3.33 H new ATOM 94 N MET A 9 -1.702 1.829 2.972 1.00 63.22 N ATOM 95 CA MET A 9 -2.189 0.561 2.414 1.00 24.01 C ATOM 96 C MET A 9 -1.066 -0.453 2.268 1.00 3.03 C ATOM 97 O MET A 9 -0.772 -0.846 1.153 1.00 33.02 O ATOM 98 CB MET A 9 -2.816 0.824 1.010 1.00 63.33 C ATOM 99 CG MET A 9 -4.172 1.582 1.081 1.00 41.35 C ATOM 100 SD MET A 9 -5.575 0.412 1.088 1.00 23.14 S ATOM 101 CE MET A 9 -6.016 0.150 2.834 1.00 23.31 C ATOM 0 H MET A 9 -1.082 2.350 2.352 1.00 63.22 H new ATOM 0 HA MET A 9 -2.933 0.155 3.099 1.00 24.01 H new ATOM 0 HB2 MET A 9 -2.115 1.401 0.408 1.00 63.33 H new ATOM 0 HB3 MET A 9 -2.965 -0.128 0.501 1.00 63.33 H new ATOM 0 HG2 MET A 9 -4.202 2.197 1.980 1.00 41.35 H new ATOM 0 HG3 MET A 9 -4.261 2.257 0.230 1.00 41.35 H new ATOM 0 HE1 MET A 9 -6.908 -0.474 2.894 1.00 23.31 H new ATOM 0 HE2 MET A 9 -5.192 -0.345 3.347 1.00 23.31 H new ATOM 0 HE3 MET A 9 -6.213 1.112 3.308 1.00 23.31 H new ATOM 111 N GLY A 10 -0.447 -0.919 3.381 1.00 30.00 N ATOM 112 CA GLY A 10 0.559 -1.981 3.284 1.00 1.41 C ATOM 113 C GLY A 10 1.722 -1.511 2.420 1.00 31.33 C ATOM 114 O GLY A 10 1.577 -1.606 1.215 1.00 23.12 O ATOM 0 H GLY A 10 -0.626 -0.581 4.327 1.00 30.00 H new ATOM 0 HA2 GLY A 10 0.917 -2.248 4.278 1.00 1.41 H new ATOM 0 HA3 GLY A 10 0.114 -2.878 2.854 1.00 1.41 H new ATOM 118 N GLY A 11 2.846 -1.004 3.003 1.00 35.52 N ATOM 119 CA GLY A 11 3.997 -0.407 2.275 1.00 40.44 C ATOM 120 C GLY A 11 5.181 -1.321 2.161 1.00 74.13 C ATOM 121 O GLY A 11 4.999 -2.453 2.567 1.00 23.43 O ATOM 0 H GLY A 11 2.976 -1.001 4.015 1.00 35.52 H new ATOM 0 HA2 GLY A 11 3.673 -0.121 1.274 1.00 40.44 H new ATOM 0 HA3 GLY A 11 4.303 0.507 2.785 1.00 40.44 H new ATOM 125 N ILE A 12 6.349 -0.867 1.632 1.00 42.12 N ATOM 126 CA ILE A 12 7.506 -1.751 1.506 1.00 54.45 C ATOM 127 C ILE A 12 8.462 -1.591 2.684 1.00 43.44 C ATOM 128 O ILE A 12 9.618 -1.886 2.481 1.00 14.34 O ATOM 129 CB ILE A 12 8.227 -1.588 0.125 1.00 40.15 C ATOM 130 CG1 ILE A 12 9.031 -2.877 -0.265 1.00 11.51 C ATOM 131 CG2 ILE A 12 9.129 -0.313 0.052 1.00 2.44 C ATOM 132 CD1 ILE A 12 9.475 -2.892 -1.750 1.00 44.44 C ATOM 0 H ILE A 12 6.499 0.085 1.297 1.00 42.12 H new ATOM 0 HA ILE A 12 7.134 -2.775 1.535 1.00 54.45 H new ATOM 0 HB ILE A 12 7.436 -1.449 -0.612 1.00 40.15 H new ATOM 0 HG12 ILE A 12 9.912 -2.955 0.372 1.00 11.51 H new ATOM 0 HG13 ILE A 12 8.416 -3.755 -0.067 1.00 11.51 H new ATOM 0 HG21 ILE A 12 9.601 -0.257 -0.929 1.00 2.44 H new ATOM 0 HG22 ILE A 12 8.517 0.575 0.212 1.00 2.44 H new ATOM 0 HG23 ILE A 12 9.899 -0.367 0.822 1.00 2.44 H new ATOM 0 HD11 ILE A 12 10.026 -3.810 -1.956 1.00 44.44 H new ATOM 0 HD12 ILE A 12 8.596 -2.845 -2.393 1.00 44.44 H new ATOM 0 HD13 ILE A 12 10.115 -2.032 -1.947 1.00 44.44 H new ATOM 144 N THR A 13 8.039 -1.139 3.900 1.00 33.42 N ATOM 145 CA THR A 13 8.965 -0.885 4.996 1.00 43.31 C ATOM 146 C THR A 13 8.617 -1.728 6.217 1.00 2.55 C ATOM 147 O THR A 13 7.492 -1.684 6.715 1.00 14.12 O ATOM 148 CB THR A 13 8.967 0.603 5.396 1.00 32.31 C ATOM 149 OG1 THR A 13 7.806 0.900 6.180 1.00 2.32 O ATOM 150 CG2 THR A 13 8.995 1.495 4.164 1.00 71.50 C ATOM 0 H THR A 13 7.062 -0.950 4.125 1.00 33.42 H new ATOM 0 HA THR A 13 9.958 -1.159 4.641 1.00 43.31 H new ATOM 0 HB THR A 13 9.863 0.797 5.985 1.00 32.31 H new ATOM 0 HG1 THR A 13 7.388 0.064 6.476 1.00 2.32 H new ATOM 0 HG21 THR A 13 8.996 2.541 4.472 1.00 71.50 H new ATOM 0 HG22 THR A 13 9.894 1.287 3.584 1.00 71.50 H new ATOM 0 HG23 THR A 13 8.115 1.298 3.552 1.00 71.50 H new ATOM 158 N THR A 14 9.591 -2.495 6.698 1.00 35.12 N ATOM 159 CA THR A 14 9.387 -3.349 7.862 1.00 53.42 C ATOM 160 C THR A 14 9.655 -2.588 9.155 1.00 30.03 C ATOM 161 O THR A 14 10.274 -1.524 9.145 1.00 45.11 O ATOM 162 CB THR A 14 10.295 -4.592 7.813 1.00 41.33 C ATOM 163 OG1 THR A 14 9.954 -5.490 8.875 1.00 45.42 O ATOM 164 CG2 THR A 14 11.760 -4.196 7.926 1.00 33.40 C ATOM 0 H THR A 14 10.529 -2.542 6.299 1.00 35.12 H new ATOM 0 HA THR A 14 8.345 -3.669 7.841 1.00 53.42 H new ATOM 0 HB THR A 14 10.142 -5.089 6.855 1.00 41.33 H new ATOM 0 HG1 THR A 14 10.535 -6.278 8.836 1.00 45.42 H new ATOM 0 HG21 THR A 14 12.382 -5.090 7.889 1.00 33.40 H new ATOM 0 HG22 THR A 14 12.023 -3.536 7.099 1.00 33.40 H new ATOM 0 HG23 THR A 14 11.925 -3.678 8.871 1.00 33.40 H new TER 172 THR A 14