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= -0.71 (180deg=-0.71) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 24:sc= -0.179! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.852 0.628 -0.148 1.00 43.33 N ATOM 2 CA GLY A 1 2.202 0.190 -1.502 1.00 65.11 C ATOM 3 C GLY A 1 3.046 -1.088 -1.649 1.00 61.30 C ATOM 4 O GLY A 1 3.539 -1.293 -2.747 1.00 21.05 O ATOM 0 H2 GLY A 1 1.285 1.498 -0.200 1.00 43.33 H new ATOM 0 HA2 GLY A 1 1.275 0.044 -2.057 1.00 65.11 H new ATOM 0 HA3 GLY A 1 2.740 1.004 -1.988 1.00 65.11 H new ATOM 8 N GLY A 2 3.269 -1.969 -0.639 1.00 2.32 N ATOM 9 CA GLY A 2 4.235 -3.067 -0.712 1.00 53.21 C ATOM 10 C GLY A 2 3.953 -4.122 0.338 1.00 75.12 C ATOM 11 O GLY A 2 3.118 -3.859 1.191 1.00 55.50 O ATOM 0 H GLY A 2 2.773 -1.926 0.251 1.00 2.32 H new ATOM 0 HA2 GLY A 2 4.200 -3.519 -1.703 1.00 53.21 H new ATOM 0 HA3 GLY A 2 5.243 -2.676 -0.576 1.00 53.21 H new ATOM 15 N PRO A 3 4.607 -5.306 0.367 1.00 31.24 N ATOM 16 CA PRO A 3 4.292 -6.333 1.363 1.00 74.33 C ATOM 17 C PRO A 3 4.901 -6.141 2.747 1.00 51.11 C ATOM 18 O PRO A 3 5.405 -7.096 3.315 1.00 44.51 O ATOM 19 CB PRO A 3 4.930 -7.558 0.642 1.00 25.50 C ATOM 20 CG PRO A 3 6.164 -6.947 -0.068 1.00 12.52 C ATOM 21 CD PRO A 3 5.580 -5.639 -0.654 1.00 3.02 C ATOM 0 HA PRO A 3 3.230 -6.375 1.606 1.00 74.33 H new ATOM 0 HB2 PRO A 3 5.217 -8.337 1.349 1.00 25.50 H new ATOM 0 HB3 PRO A 3 4.240 -8.011 -0.069 1.00 25.50 H new ATOM 0 HG2 PRO A 3 6.981 -6.754 0.627 1.00 12.52 H new ATOM 0 HG3 PRO A 3 6.555 -7.604 -0.845 1.00 12.52 H new ATOM 0 HD2 PRO A 3 6.337 -4.864 -0.774 1.00 3.02 H new ATOM 0 HD3 PRO A 3 5.121 -5.791 -1.631 1.00 3.02 H new ATOM 29 N LEU A 4 4.845 -4.923 3.332 1.00 20.45 N ATOM 30 CA LEU A 4 5.434 -4.635 4.651 1.00 75.42 C ATOM 31 C LEU A 4 4.576 -3.510 5.258 1.00 13.52 C ATOM 32 O LEU A 4 3.424 -3.425 4.874 1.00 5.21 O ATOM 33 CB LEU A 4 6.947 -4.295 4.415 1.00 40.03 C ATOM 34 CG LEU A 4 7.968 -5.440 4.101 1.00 62.34 C ATOM 35 CD1 LEU A 4 9.350 -4.800 3.735 1.00 3.21 C ATOM 36 CD2 LEU A 4 8.113 -6.390 5.330 1.00 42.44 C ATOM 0 H LEU A 4 4.391 -4.118 2.901 1.00 20.45 H new ATOM 0 HA LEU A 4 5.426 -5.459 5.365 1.00 75.42 H new ATOM 0 HB2 LEU A 4 6.994 -3.584 3.591 1.00 40.03 H new ATOM 0 HB3 LEU A 4 7.305 -3.777 5.304 1.00 40.03 H new ATOM 0 HG LEU A 4 7.608 -6.032 3.260 1.00 62.34 H new ATOM 0 HD11 LEU A 4 10.069 -5.589 3.514 1.00 3.21 H new ATOM 0 HD12 LEU A 4 9.234 -4.159 2.861 1.00 3.21 H new ATOM 0 HD13 LEU A 4 9.710 -4.206 4.575 1.00 3.21 H new ATOM 0 HD21 LEU A 4 8.826 -7.181 5.097 1.00 42.44 H new ATOM 0 HD22 LEU A 4 8.470 -5.822 6.189 1.00 42.44 H new ATOM 0 HD23 LEU A 4 7.145 -6.832 5.564 1.00 42.44 H new ATOM 48 N ALA A 5 5.104 -2.659 6.179 1.00 41.53 N ATOM 49 CA ALA A 5 4.384 -1.608 6.888 1.00 20.52 C ATOM 50 C ALA A 5 5.079 -0.261 6.727 1.00 3.13 C ATOM 51 O ALA A 5 5.901 0.127 7.556 1.00 3.51 O ATOM 52 CB ALA A 5 4.251 -1.963 8.362 1.00 73.12 C ATOM 0 H ALA A 5 6.087 -2.703 6.447 1.00 41.53 H new ATOM 0 HA ALA A 5 3.388 -1.527 6.453 1.00 20.52 H new ATOM 0 HB1 ALA A 5 3.712 -1.170 8.880 1.00 73.12 H new ATOM 0 HB2 ALA A 5 3.703 -2.900 8.463 1.00 73.12 H new ATOM 0 HB3 ALA A 5 5.243 -2.073 8.801 1.00 73.12 H new ATOM 58 N GLY A 6 4.760 0.559 5.705 1.00 60.42 N ATOM 59 CA GLY A 6 5.244 1.937 5.530 1.00 24.15 C ATOM 60 C GLY A 6 4.231 2.958 5.023 1.00 70.44 C ATOM 61 O GLY A 6 4.519 4.137 5.179 1.00 50.03 O ATOM 0 H GLY A 6 4.136 0.266 4.954 1.00 60.42 H new ATOM 0 HA2 GLY A 6 5.630 2.287 6.488 1.00 24.15 H new ATOM 0 HA3 GLY A 6 6.084 1.917 4.836 1.00 24.15 H new ATOM 65 N GLU A 7 3.075 2.576 4.419 1.00 13.21 N ATOM 66 CA GLU A 7 2.060 3.518 3.921 1.00 54.52 C ATOM 67 C GLU A 7 0.761 3.056 4.541 1.00 32.23 C ATOM 68 O GLU A 7 0.757 2.035 5.233 1.00 51.11 O ATOM 69 CB GLU A 7 1.932 3.560 2.350 1.00 40.34 C ATOM 70 CG GLU A 7 2.061 2.150 1.737 1.00 23.25 C ATOM 71 CD GLU A 7 1.952 1.921 0.253 1.00 13.30 C ATOM 72 OE1 GLU A 7 2.010 2.868 -0.523 1.00 11.05 O ATOM 0 H GLU A 7 2.828 1.598 4.267 1.00 13.21 H new ATOM 0 HA GLU A 7 2.338 4.536 4.195 1.00 54.52 H new ATOM 0 HB2 GLU A 7 0.970 3.992 2.073 1.00 40.34 H new ATOM 0 HB3 GLU A 7 2.704 4.210 1.938 1.00 40.34 H new ATOM 0 HG2 GLU A 7 3.030 1.758 2.047 1.00 23.25 H new ATOM 0 HG3 GLU A 7 1.300 1.529 2.209 1.00 23.25 H new ATOM 79 N GLU A 8 -0.342 3.783 4.303 1.00 54.14 N ATOM 80 CA GLU A 8 -1.638 3.400 4.857 1.00 5.05 C ATOM 81 C GLU A 8 -2.042 2.006 4.391 1.00 34.54 C ATOM 82 O GLU A 8 -2.661 1.304 5.174 1.00 54.11 O ATOM 83 CB GLU A 8 -2.725 4.434 4.419 1.00 72.02 C ATOM 84 CG GLU A 8 -3.828 4.696 5.490 1.00 11.21 C ATOM 85 CD GLU A 8 -3.550 5.940 6.308 1.00 52.44 C ATOM 86 OE1 GLU A 8 -3.335 7.025 5.697 1.00 60.22 O ATOM 87 OE2 GLU A 8 -3.551 5.858 7.567 1.00 11.51 O ATOM 0 H GLU A 8 -0.357 4.630 3.735 1.00 54.14 H new ATOM 0 HA GLU A 8 -1.556 3.389 5.944 1.00 5.05 H new ATOM 0 HB2 GLU A 8 -2.236 5.378 4.179 1.00 72.02 H new ATOM 0 HB3 GLU A 8 -3.200 4.079 3.504 1.00 72.02 H new ATOM 0 HG2 GLU A 8 -4.794 4.797 4.996 1.00 11.21 H new ATOM 0 HG3 GLU A 8 -3.898 3.835 6.155 1.00 11.21 H new ATOM 94 N MET A 9 -1.728 1.595 3.133 1.00 33.24 N ATOM 95 CA MET A 9 -2.217 0.321 2.585 1.00 61.44 C ATOM 96 C MET A 9 -1.082 -0.674 2.436 1.00 53.31 C ATOM 97 O MET A 9 -0.806 -1.085 1.323 1.00 50.33 O ATOM 98 CB MET A 9 -2.854 0.570 1.185 1.00 22.45 C ATOM 99 CG MET A 9 -4.140 1.439 1.246 1.00 73.42 C ATOM 100 SD MET A 9 -5.636 0.403 1.407 1.00 1.55 S ATOM 101 CE MET A 9 -6.889 1.423 0.554 1.00 3.14 C ATOM 0 H MET A 9 -1.142 2.130 2.491 1.00 33.24 H new ATOM 0 HA MET A 9 -2.958 -0.087 3.273 1.00 61.44 H new ATOM 0 HB2 MET A 9 -2.123 1.059 0.542 1.00 22.45 H new ATOM 0 HB3 MET A 9 -3.092 -0.389 0.725 1.00 22.45 H new ATOM 0 HG2 MET A 9 -4.078 2.125 2.091 1.00 73.42 H new ATOM 0 HG3 MET A 9 -4.213 2.048 0.345 1.00 73.42 H new ATOM 0 HE1 MET A 9 -7.851 0.911 0.577 1.00 3.14 H new ATOM 0 HE2 MET A 9 -6.978 2.386 1.057 1.00 3.14 H new ATOM 0 HE3 MET A 9 -6.586 1.581 -0.481 1.00 3.14 H new ATOM 111 N GLY A 10 -0.426 -1.098 3.544 1.00 44.31 N ATOM 112 CA GLY A 10 0.611 -2.127 3.432 1.00 41.43 C ATOM 113 C GLY A 10 1.750 -1.611 2.575 1.00 52.01 C ATOM 114 O GLY A 10 1.596 -1.700 1.369 1.00 32.33 O ATOM 0 H GLY A 10 -0.595 -0.752 4.489 1.00 44.31 H new ATOM 0 HA2 GLY A 10 0.980 -2.395 4.422 1.00 41.43 H new ATOM 0 HA3 GLY A 10 0.193 -3.032 2.992 1.00 41.43 H new ATOM 118 N GLY A 11 2.856 -1.070 3.144 1.00 61.13 N ATOM 119 CA GLY A 11 3.992 -0.459 2.399 1.00 33.41 C ATOM 120 C GLY A 11 5.164 -1.376 2.245 1.00 41.44 C ATOM 121 O GLY A 11 5.005 -2.515 2.644 1.00 63.12 O ATOM 0 H GLY A 11 2.989 -1.044 4.155 1.00 61.13 H new ATOM 0 HA2 GLY A 11 3.647 -0.154 1.411 1.00 33.41 H new ATOM 0 HA3 GLY A 11 4.313 0.444 2.918 1.00 33.41 H new ATOM 125 N ILE A 12 6.313 -0.913 1.687 1.00 1.43 N ATOM 126 CA ILE A 12 7.483 -1.779 1.526 1.00 75.43 C ATOM 127 C ILE A 12 8.470 -1.582 2.665 1.00 23.33 C ATOM 128 O ILE A 12 9.636 -1.837 2.442 1.00 40.21 O ATOM 129 CB ILE A 12 8.164 -1.601 0.130 1.00 4.41 C ATOM 130 CG1 ILE A 12 8.956 -2.895 -0.272 1.00 74.00 C ATOM 131 CG2 ILE A 12 9.049 -0.317 0.057 1.00 35.13 C ATOM 132 CD1 ILE A 12 9.448 -2.861 -1.742 1.00 10.40 C ATOM 0 H ILE A 12 6.442 0.041 1.350 1.00 1.43 H new ATOM 0 HA ILE A 12 7.130 -2.809 1.568 1.00 75.43 H new ATOM 0 HB ILE A 12 7.372 -1.457 -0.605 1.00 4.41 H new ATOM 0 HG12 ILE A 12 9.813 -3.013 0.391 1.00 74.00 H new ATOM 0 HG13 ILE A 12 8.318 -3.767 -0.126 1.00 74.00 H new ATOM 0 HG21 ILE A 12 9.499 -0.241 -0.933 1.00 35.13 H new ATOM 0 HG22 ILE A 12 8.432 0.562 0.244 1.00 35.13 H new ATOM 0 HG23 ILE A 12 9.836 -0.374 0.809 1.00 35.13 H new ATOM 0 HD11 ILE A 12 9.989 -3.780 -1.966 1.00 10.40 H new ATOM 0 HD12 ILE A 12 8.592 -2.772 -2.410 1.00 10.40 H new ATOM 0 HD13 ILE A 12 10.110 -2.007 -1.885 1.00 10.40 H new ATOM 144 N THR A 13 8.053 -1.129 3.881 1.00 40.14 N ATOM 145 CA THR A 13 8.992 -0.853 4.960 1.00 4.21 C ATOM 146 C THR A 13 8.682 -1.700 6.189 1.00 42.20 C ATOM 147 O THR A 13 7.565 -1.675 6.708 1.00 64.45 O ATOM 148 CB THR A 13 8.970 0.635 5.357 1.00 2.33 C ATOM 149 OG1 THR A 13 7.815 0.911 6.158 1.00 43.54 O ATOM 150 CG2 THR A 13 8.963 1.525 4.123 1.00 32.32 C ATOM 0 H THR A 13 7.077 -0.954 4.118 1.00 40.14 H new ATOM 0 HA THR A 13 9.984 -1.107 4.588 1.00 4.21 H new ATOM 0 HB THR A 13 9.870 0.848 5.933 1.00 2.33 H new ATOM 0 HG1 THR A 13 7.514 0.086 6.593 1.00 43.54 H new ATOM 0 HG21 THR A 13 8.947 2.571 4.429 1.00 32.32 H new ATOM 0 HG22 THR A 13 9.858 1.333 3.531 1.00 32.32 H new ATOM 0 HG23 THR A 13 8.079 1.309 3.524 1.00 32.32 H new ATOM 158 N THR A 14 9.678 -2.449 6.652 1.00 32.14 N ATOM 159 CA THR A 14 9.511 -3.304 7.821 1.00 70.33 C ATOM 160 C THR A 14 9.627 -2.501 9.111 1.00 24.21 C ATOM 161 O THR A 14 8.759 -2.575 9.981 1.00 21.31 O ATOM 162 CB THR A 14 10.553 -4.439 7.840 1.00 53.13 C ATOM 163 OG1 THR A 14 10.269 -5.346 8.911 1.00 63.24 O ATOM 164 CG2 THR A 14 11.958 -3.880 8.000 1.00 25.23 C ATOM 0 H THR A 14 10.609 -2.481 6.235 1.00 32.14 H new ATOM 0 HA THR A 14 8.513 -3.738 7.755 1.00 70.33 H new ATOM 0 HB THR A 14 10.497 -4.971 6.890 1.00 53.13 H new ATOM 0 HG1 THR A 14 10.935 -6.065 8.916 1.00 63.24 H new ATOM 0 HG21 THR A 14 12.677 -4.700 8.011 1.00 25.23 H new ATOM 0 HG22 THR A 14 12.181 -3.213 7.168 1.00 25.23 H new ATOM 0 HG23 THR A 14 12.025 -3.327 8.937 1.00 25.23 H new TER 172 THR A 14