USER MOD reduce.3.24.130724 H: found=0, std=0, add=39, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 0 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.488 17.067 3.040 1.00 0.00 N ATOM 2 CA GLY A 1 -8.166 18.171 2.140 1.00 0.00 C ATOM 3 C GLY A 1 -6.975 17.887 1.172 1.00 0.00 C ATOM 4 O GLY A 1 -6.617 16.777 0.695 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.288 17.336 3.648 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.744 16.228 2.482 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.661 16.850 3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.050 18.411 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.932 19.053 2.736 1.00 0.00 H new ATOM 5 N PRO A 2 -6.099 18.895 1.010 1.00 0.00 N ATOM 6 CA PRO A 2 -4.848 18.604 0.307 1.00 0.00 C ATOM 7 C PRO A 2 -3.985 17.583 0.776 1.00 0.00 C ATOM 8 O PRO A 2 -2.955 17.559 0.128 1.00 0.00 O ATOM 9 N THR A 3 -3.763 17.570 2.013 1.00 0.00 N ATOM 10 CA THR A 3 -3.353 16.367 2.631 1.00 0.00 C ATOM 11 C THR A 3 -4.421 15.642 3.370 1.00 0.00 C ATOM 12 O THR A 3 -4.101 14.729 4.057 1.00 0.00 O ATOM 0 H THR A 3 -3.854 18.374 2.634 1.00 0.00 H new ATOM 13 N ALA A 4 -5.445 15.486 2.636 1.00 0.00 N ATOM 14 CA ALA A 4 -5.796 14.089 2.148 1.00 0.00 C ATOM 15 C ALA A 4 -4.863 13.237 1.364 1.00 0.00 C ATOM 16 O ALA A 4 -5.048 12.035 1.265 1.00 0.00 O ATOM 0 H ALA A 4 -6.073 16.231 2.334 1.00 0.00 H new ATOM 17 N ARG A 5 -4.070 13.999 0.706 1.00 0.00 N ATOM 18 CA ARG A 5 -3.511 13.736 -0.632 1.00 0.00 C ATOM 19 C ARG A 5 -2.125 13.223 -0.884 1.00 0.00 C ATOM 20 O ARG A 5 -1.817 12.264 -1.565 1.00 0.00 O ATOM 0 H ARG A 5 -3.753 14.891 1.085 1.00 0.00 H new ATOM 21 N ILE A 6 -1.336 14.061 -0.313 1.00 0.00 N ATOM 22 CA ILE A 6 -0.314 13.729 0.642 1.00 0.00 C ATOM 23 C ILE A 6 -0.746 12.692 1.538 1.00 0.00 C ATOM 24 O ILE A 6 0.121 11.965 1.780 1.00 0.00 O ATOM 0 H ILE A 6 -1.381 15.062 -0.505 1.00 0.00 H new ATOM 25 N PHE A 7 -1.844 12.599 2.126 1.00 0.00 N ATOM 26 CA PHE A 7 -2.061 11.496 3.184 1.00 0.00 C ATOM 27 C PHE A 7 -1.932 10.157 2.650 1.00 0.00 C ATOM 28 O PHE A 7 -1.302 9.211 2.768 1.00 0.00 O ATOM 0 H PHE A 7 -2.645 13.210 1.965 1.00 0.00 H new ATOM 29 N ALA A 8 -2.812 10.131 1.805 1.00 0.00 N ATOM 30 CA ALA A 8 -3.097 9.417 0.653 1.00 0.00 C ATOM 31 C ALA A 8 -1.750 9.179 -0.025 1.00 0.00 C ATOM 32 O ALA A 8 -1.462 8.064 -0.446 1.00 0.00 O ATOM 0 H ALA A 8 -3.572 10.799 1.935 1.00 0.00 H new ATOM 33 N SER A 9 -0.829 10.171 0.046 1.00 0.00 N ATOM 34 CA SER A 9 0.605 9.804 0.016 1.00 0.00 C ATOM 35 C SER A 9 1.573 9.495 1.023 1.00 0.00 C ATOM 36 O SER A 9 2.552 8.771 0.871 1.00 0.00 O ATOM 0 H SER A 9 -1.033 11.168 0.120 1.00 0.00 H new ATOM 37 N ILE A 10 1.121 9.813 2.155 1.00 0.00 N ATOM 38 CA ILE A 10 1.789 9.541 3.490 1.00 0.00 C ATOM 39 C ILE A 10 1.797 8.024 3.750 1.00 0.00 C ATOM 40 O ILE A 10 2.652 7.368 4.348 1.00 0.00 O ATOM 0 H ILE A 10 0.231 10.300 2.259 1.00 0.00 H new ATOM 41 N LEU A 11 0.520 7.793 3.679 1.00 0.00 N ATOM 42 CA LEU A 11 -0.304 6.730 4.237 1.00 0.00 C ATOM 43 C LEU A 11 -0.926 5.795 3.428 1.00 0.00 C ATOM 44 O LEU A 11 -1.290 4.736 3.921 1.00 0.00 O ATOM 0 H LEU A 11 -0.066 8.438 3.150 1.00 0.00 H new ATOM 45 N ALA A 12 -1.186 6.242 2.272 1.00 0.00 N ATOM 46 CA ALA A 12 -1.394 5.198 1.290 1.00 0.00 C ATOM 47 C ALA A 12 -0.275 4.869 0.333 1.00 0.00 C ATOM 48 O ALA A 12 -0.522 4.242 -0.691 1.00 0.00 O ATOM 0 H ALA A 12 -1.261 7.214 1.972 1.00 0.00 H new ATOM 49 N PRO A 13 0.946 5.260 0.700 1.00 0.00 N ATOM 50 CA PRO A 13 2.065 4.451 1.342 1.00 0.00 C ATOM 51 C PRO A 13 2.118 3.593 2.546 1.00 0.00 C ATOM 52 O PRO A 13 2.845 2.625 2.606 1.00 0.00 O ATOM 53 CB PRO A 13 2.949 5.642 1.554 1.00 0.00 C ATOM 54 CG PRO A 13 2.843 6.182 0.146 1.00 0.00 C ATOM 55 CD PRO A 13 1.342 6.472 0.132 1.00 0.00 C ATOM 0 HA PRO A 13 2.194 3.571 0.712 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.573 6.331 2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.967 5.379 1.841 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.449 7.074 -0.012 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.141 5.456 -0.610 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.064 7.341 0.729 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.942 6.632 -0.869 1.00 0.00 H new ATOM 56 N GLY A 14 1.352 3.959 3.436 1.00 0.00 N ATOM 57 CA GLY A 14 1.089 2.993 4.622 1.00 0.00 C ATOM 58 C GLY A 14 0.473 1.546 4.420 1.00 0.00 C ATOM 59 O GLY A 14 0.467 0.590 5.191 1.00 0.00 O ATOM 0 H GLY A 14 0.863 4.854 3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.043 2.858 5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.430 3.519 5.313 1.00 0.00 H new ATOM 60 N VAL A 15 -0.179 1.696 3.329 1.00 0.00 N ATOM 61 CA VAL A 15 -1.243 0.959 2.631 1.00 0.00 C ATOM 62 C VAL A 15 -0.780 0.245 1.439 1.00 0.00 C ATOM 63 O VAL A 15 -0.758 -0.948 1.289 1.00 0.00 O ATOM 0 H VAL A 15 0.056 2.512 2.763 1.00 0.00 H new ATOM 64 N ALA A 16 -0.461 1.034 0.487 1.00 0.00 N ATOM 65 CA ALA A 16 0.540 0.624 -0.541 1.00 0.00 C ATOM 66 C ALA A 16 1.612 -0.392 -0.184 1.00 0.00 C ATOM 67 O ALA A 16 1.997 -1.286 -0.939 1.00 0.00 O ATOM 0 H ALA A 16 -0.849 1.969 0.359 1.00 0.00 H new ATOM 68 N ALA A 17 1.912 -0.229 1.099 1.00 0.00 N ATOM 69 CA ALA A 17 2.708 -1.157 1.904 1.00 0.00 C ATOM 70 C ALA A 17 2.120 -2.374 2.603 1.00 0.00 C ATOM 71 O ALA A 17 2.645 -3.482 2.468 1.00 0.00 O ATOM 0 H ALA A 17 1.597 0.583 1.630 1.00 0.00 H new ATOM 72 N ALA A 18 1.010 -2.166 3.261 1.00 0.00 N ATOM 73 CA ALA A 18 -0.010 -3.260 3.449 1.00 0.00 C ATOM 74 C ALA A 18 -0.212 -4.188 2.181 1.00 0.00 C ATOM 75 O ALA A 18 0.035 -5.394 2.181 1.00 0.00 O ATOM 0 H ALA A 18 0.756 -1.274 3.685 1.00 0.00 H new ATOM 76 N GLN A 19 -0.576 -3.564 1.058 1.00 0.00 N ATOM 77 CA GLN A 19 -1.553 -4.109 0.097 1.00 0.00 C ATOM 78 C GLN A 19 -0.838 -5.126 -0.834 1.00 0.00 C ATOM 79 O GLN A 19 -1.207 -6.294 -0.971 1.00 0.00 O ATOM 0 H GLN A 19 -0.200 -2.657 0.783 1.00 0.00 H new ATOM 80 N ALA A 20 0.217 -4.599 -1.460 1.00 0.00 N ATOM 81 CA ALA A 20 1.283 -5.315 -2.086 1.00 0.00 C ATOM 82 C ALA A 20 1.918 -6.455 -1.219 1.00 0.00 C ATOM 83 O ALA A 20 1.923 -7.617 -1.579 1.00 0.00 O ATOM 0 H ALA A 20 0.338 -3.589 -1.537 1.00 0.00 H new ATOM 84 N LEU A 21 2.426 -6.214 -0.007 1.00 0.00 N ATOM 85 CA LEU A 21 3.069 -7.347 0.800 1.00 0.00 C ATOM 86 C LEU A 21 2.175 -8.198 1.776 1.00 0.00 C ATOM 87 O LEU A 21 2.556 -9.088 2.539 1.00 0.00 O ATOM 0 H LEU A 21 2.425 -5.303 0.452 1.00 0.00 H new ATOM 88 N ARG A 22 0.935 -7.982 1.552 1.00 0.00 N ATOM 89 CA ARG A 22 -0.216 -8.890 1.912 1.00 0.00 C ATOM 90 C ARG A 22 -0.651 -9.926 1.032 1.00 0.00 C ATOM 91 O ARG A 22 -1.289 -10.909 1.354 1.00 0.00 O ATOM 0 H ARG A 22 0.620 -7.131 1.087 1.00 0.00 H new ATOM 92 N GLU A 23 -0.476 -9.548 -0.150 1.00 0.00 N ATOM 93 CA GLU A 23 -0.704 -10.386 -1.298 1.00 0.00 C ATOM 94 C GLU A 23 -0.185 -11.784 -1.168 1.00 0.00 C ATOM 95 O GLU A 23 -0.867 -12.684 -0.732 1.00 0.00 O ATOM 0 H GLU A 23 -0.156 -8.610 -0.390 1.00 0.00 H new ATOM 96 N ILE A 24 1.046 -11.598 -0.971 1.00 0.00 N ATOM 97 CA ILE A 24 2.004 -12.359 -0.204 1.00 0.00 C ATOM 98 C ILE A 24 1.714 -13.065 1.099 1.00 0.00 C ATOM 99 O ILE A 24 2.042 -14.246 1.253 1.00 0.00 O ATOM 0 H ILE A 24 1.502 -10.792 -1.398 1.00 0.00 H new ATOM 100 N GLU A 25 1.064 -12.444 2.008 1.00 0.00 N ATOM 101 CA GLU A 25 0.419 -13.182 3.144 1.00 0.00 C ATOM 102 C GLU A 25 -0.799 -14.017 2.952 1.00 0.00 C ATOM 103 O GLU A 25 -1.334 -14.580 3.910 1.00 0.00 O ATOM 0 H GLU A 25 0.937 -11.432 2.032 1.00 0.00 H new ATOM 104 N ARG A 26 -1.348 -13.765 1.817 1.00 0.00 N ATOM 105 CA ARG A 26 -2.796 -14.159 1.640 1.00 0.00 C ATOM 106 C ARG A 26 -2.845 -15.623 1.052 1.00 0.00 C ATOM 107 O ARG A 26 -3.306 -16.579 1.674 1.00 0.00 O ATOM 0 H ARG A 26 -0.898 -13.321 1.017 1.00 0.00 H new ATOM 108 N LEU A 27 -2.270 -15.737 -0.138 1.00 0.00 N ATOM 109 CA LEU A 27 -1.711 -16.960 -0.792 1.00 0.00 C ATOM 110 C LEU A 27 -0.749 -17.827 0.006 1.00 0.00 C ATOM 111 O LEU A 27 -0.863 -19.056 -0.026 1.00 0.00 O ATOM 0 H LEU A 27 -2.163 -14.919 -0.738 1.00 0.00 H new ATOM 112 N ALA A 28 0.176 -17.176 0.724 1.00 0.00 N ATOM 113 CA ALA A 28 0.849 -17.931 1.836 1.00 0.00 C ATOM 114 C ALA A 28 -0.161 -18.194 2.999 1.00 0.00 C ATOM 115 O ALA A 28 -0.396 -19.304 3.471 1.00 0.00 O ATOM 0 H ALA A 28 0.471 -16.209 0.589 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.794 -17.122 3.376 1.00 0.00 N TER 117 NH2 A 29