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 -7.629 19.945 2.950 1.00 0.00 N ATOM 2 CA GLY A 1 -6.177 19.948 3.266 1.00 0.00 C ATOM 3 C GLY A 1 -5.380 19.087 2.267 1.00 0.00 C ATOM 4 O GLY A 1 -5.496 17.852 2.262 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.136 20.534 3.641 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.777 20.328 1.994 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.992 18.971 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.801 20.971 3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.023 19.571 4.277 1.00 0.00 H new ATOM 5 N PRO A 2 -4.689 19.628 1.217 1.00 0.00 N ATOM 6 CA PRO A 2 -3.756 18.725 0.398 1.00 0.00 C ATOM 7 C PRO A 2 -2.410 18.116 0.964 1.00 0.00 C ATOM 8 O PRO A 2 -1.463 17.575 0.401 1.00 0.00 O ATOM 9 N THR A 3 -2.806 17.828 2.103 1.00 0.00 N ATOM 10 CA THR A 3 -2.464 16.787 3.053 1.00 0.00 C ATOM 11 C THR A 3 -3.331 15.467 3.018 1.00 0.00 C ATOM 12 O THR A 3 -2.921 14.631 3.740 1.00 0.00 O ATOM 0 H THR A 3 -3.530 18.417 2.514 1.00 0.00 H new ATOM 13 N ALA A 4 -4.686 15.597 3.081 1.00 0.00 N ATOM 14 CA ALA A 4 -5.828 14.635 2.761 1.00 0.00 C ATOM 15 C ALA A 4 -5.723 13.670 1.523 1.00 0.00 C ATOM 16 O ALA A 4 -6.316 12.628 1.267 1.00 0.00 O ATOM 0 H ALA A 4 -5.073 16.486 3.396 1.00 0.00 H new ATOM 17 N ARG A 5 -4.758 14.217 0.899 1.00 0.00 N ATOM 18 CA ARG A 5 -4.039 14.089 -0.351 1.00 0.00 C ATOM 19 C ARG A 5 -2.688 13.453 -0.589 1.00 0.00 C ATOM 20 O ARG A 5 -2.570 12.560 -1.418 1.00 0.00 O ATOM 0 H ARG A 5 -4.320 14.995 1.392 1.00 0.00 H new ATOM 21 N ILE A 6 -1.745 14.071 0.142 1.00 0.00 N ATOM 22 CA ILE A 6 -0.859 13.409 1.068 1.00 0.00 C ATOM 23 C ILE A 6 -1.687 12.398 1.859 1.00 0.00 C ATOM 24 O ILE A 6 -1.089 11.443 2.289 1.00 0.00 O ATOM 0 H ILE A 6 -1.587 15.077 0.091 1.00 0.00 H new ATOM 25 N PHE A 7 -2.911 12.613 2.236 1.00 0.00 N ATOM 26 CA PHE A 7 -3.531 11.576 3.210 1.00 0.00 C ATOM 27 C PHE A 7 -4.307 10.427 3.086 1.00 0.00 C ATOM 28 O PHE A 7 -3.980 9.377 3.617 1.00 0.00 O ATOM 0 H PHE A 7 -3.505 13.394 1.956 1.00 0.00 H new ATOM 29 N ALA A 8 -4.399 10.507 1.790 1.00 0.00 N ATOM 30 CA ALA A 8 -3.975 9.662 0.743 1.00 0.00 C ATOM 31 C ALA A 8 -2.719 9.250 0.315 1.00 0.00 C ATOM 32 O ALA A 8 -2.715 8.125 -0.160 1.00 0.00 O ATOM 0 H ALA A 8 -4.861 11.324 1.391 1.00 0.00 H new ATOM 33 N SER A 9 -1.778 10.077 0.319 1.00 0.00 N ATOM 34 CA SER A 9 -0.413 9.584 -0.132 1.00 0.00 C ATOM 35 C SER A 9 0.773 9.305 0.782 1.00 0.00 C ATOM 36 O SER A 9 1.767 8.662 0.496 1.00 0.00 O ATOM 0 H SER A 9 -1.838 11.056 0.597 1.00 0.00 H new ATOM 37 N ILE A 10 0.337 9.316 1.963 1.00 0.00 N ATOM 38 CA ILE A 10 1.052 8.814 3.213 1.00 0.00 C ATOM 39 C ILE A 10 0.542 7.310 3.436 1.00 0.00 C ATOM 40 O ILE A 10 1.172 6.473 4.079 1.00 0.00 O ATOM 0 H ILE A 10 -0.588 9.687 2.180 1.00 0.00 H new ATOM 41 N LEU A 11 -0.662 7.157 3.016 1.00 0.00 N ATOM 42 CA LEU A 11 -1.731 6.241 3.252 1.00 0.00 C ATOM 43 C LEU A 11 -1.834 5.041 2.523 1.00 0.00 C ATOM 44 O LEU A 11 -1.882 3.945 3.032 1.00 0.00 O ATOM 0 H LEU A 11 -0.993 7.840 2.335 1.00 0.00 H new ATOM 45 N ALA A 12 -1.986 5.458 1.344 1.00 0.00 N ATOM 46 CA ALA A 12 -1.879 4.626 0.234 1.00 0.00 C ATOM 47 C ALA A 12 -0.406 4.200 -0.075 1.00 0.00 C ATOM 48 O ALA A 12 -0.202 3.171 -0.696 1.00 0.00 O ATOM 0 H ALA A 12 -2.197 6.429 1.114 1.00 0.00 H new ATOM 49 N PRO A 13 0.580 4.958 0.400 1.00 0.00 N ATOM 50 CA PRO A 13 1.827 4.403 0.970 1.00 0.00 C ATOM 51 C PRO A 13 1.991 3.644 2.252 1.00 0.00 C ATOM 52 O PRO A 13 2.875 2.807 2.377 1.00 0.00 O ATOM 53 CB PRO A 13 2.557 5.696 1.028 1.00 0.00 C ATOM 54 CG PRO A 13 2.154 6.178 -0.328 1.00 0.00 C ATOM 55 CD PRO A 13 0.624 6.277 -0.078 1.00 0.00 C ATOM 0 HA PRO A 13 2.111 3.536 0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.220 6.346 1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.635 5.579 1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.605 7.135 -0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.411 5.477 -1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.333 7.033 0.652 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.030 6.454 -0.974 1.00 0.00 H new ATOM 56 N GLY A 14 1.009 3.877 3.012 1.00 0.00 N ATOM 57 CA GLY A 14 0.633 2.903 4.105 1.00 0.00 C ATOM 58 C GLY A 14 -0.030 1.554 3.698 1.00 0.00 C ATOM 59 O GLY A 14 -0.445 0.717 4.499 1.00 0.00 O ATOM 0 H GLY A 14 0.416 4.705 2.952 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.537 2.672 4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.046 3.415 4.787 1.00 0.00 H new ATOM 60 N VAL A 15 -0.245 1.523 2.401 1.00 0.00 N ATOM 61 CA VAL A 15 -1.152 0.647 1.649 1.00 0.00 C ATOM 62 C VAL A 15 -0.498 -0.220 0.651 1.00 0.00 C ATOM 63 O VAL A 15 -0.476 -1.427 0.667 1.00 0.00 O ATOM 0 H VAL A 15 0.249 2.163 1.779 1.00 0.00 H new ATOM 64 N ALA A 16 0.164 0.531 -0.166 1.00 0.00 N ATOM 65 CA ALA A 16 1.472 0.095 -0.662 1.00 0.00 C ATOM 66 C ALA A 16 2.266 -0.846 0.218 1.00 0.00 C ATOM 67 O ALA A 16 2.714 -1.928 -0.168 1.00 0.00 O ATOM 0 H ALA A 16 -0.153 1.437 -0.512 1.00 0.00 H new ATOM 68 N ALA A 17 2.174 -0.419 1.490 1.00 0.00 N ATOM 69 CA ALA A 17 2.687 -1.179 2.618 1.00 0.00 C ATOM 70 C ALA A 17 1.970 -2.508 2.996 1.00 0.00 C ATOM 71 O ALA A 17 2.426 -3.618 2.724 1.00 0.00 O ATOM 0 H ALA A 17 1.739 0.465 1.753 1.00 0.00 H new ATOM 72 N ALA A 18 0.812 -2.358 3.563 1.00 0.00 N ATOM 73 CA ALA A 18 -0.216 -3.419 3.740 1.00 0.00 C ATOM 74 C ALA A 18 -0.403 -4.442 2.547 1.00 0.00 C ATOM 75 O ALA A 18 0.081 -5.574 2.522 1.00 0.00 O ATOM 0 H ALA A 18 0.513 -1.460 3.944 1.00 0.00 H new ATOM 76 N GLN A 19 -0.890 -3.882 1.454 1.00 0.00 N ATOM 77 CA GLN A 19 -1.545 -4.538 0.294 1.00 0.00 C ATOM 78 C GLN A 19 -0.602 -5.530 -0.402 1.00 0.00 C ATOM 79 O GLN A 19 -0.899 -6.717 -0.453 1.00 0.00 O ATOM 0 H GLN A 19 -0.842 -2.871 1.327 1.00 0.00 H new ATOM 80 N ALA A 20 0.534 -5.021 -0.896 1.00 0.00 N ATOM 81 CA ALA A 20 1.527 -5.725 -1.661 1.00 0.00 C ATOM 82 C ALA A 20 2.293 -6.868 -0.907 1.00 0.00 C ATOM 83 O ALA A 20 2.580 -7.952 -1.431 1.00 0.00 O ATOM 0 H ALA A 20 0.784 -4.042 -0.753 1.00 0.00 H new ATOM 84 N LEU A 21 2.696 -6.619 0.349 1.00 0.00 N ATOM 85 CA LEU A 21 3.456 -7.674 1.130 1.00 0.00 C ATOM 86 C LEU A 21 2.592 -8.629 2.021 1.00 0.00 C ATOM 87 O LEU A 21 3.053 -9.504 2.759 1.00 0.00 O ATOM 0 H LEU A 21 2.531 -5.746 0.849 1.00 0.00 H new ATOM 88 N ARG A 22 1.308 -8.476 1.875 1.00 0.00 N ATOM 89 CA ARG A 22 0.230 -9.360 2.534 1.00 0.00 C ATOM 90 C ARG A 22 -0.577 -10.419 1.822 1.00 0.00 C ATOM 91 O ARG A 22 -1.040 -11.438 2.307 1.00 0.00 O ATOM 0 H ARG A 22 0.912 -7.736 1.295 1.00 0.00 H new ATOM 92 N GLU A 23 -0.661 -9.970 0.647 1.00 0.00 N ATOM 93 CA GLU A 23 -0.720 -10.638 -0.607 1.00 0.00 C ATOM 94 C GLU A 23 0.047 -11.879 -0.761 1.00 0.00 C ATOM 95 O GLU A 23 -0.331 -12.944 -0.345 1.00 0.00 O ATOM 0 H GLU A 23 -0.697 -8.961 0.504 1.00 0.00 H new ATOM 96 N ILE A 24 1.239 -11.563 -0.809 1.00 0.00 N ATOM 97 CA ILE A 24 2.324 -12.343 -0.225 1.00 0.00 C ATOM 98 C ILE A 24 2.162 -13.283 0.946 1.00 0.00 C ATOM 99 O ILE A 24 2.628 -14.425 0.820 1.00 0.00 O ATOM 0 H ILE A 24 1.562 -10.713 -1.271 1.00 0.00 H new ATOM 100 N GLU A 25 1.489 -12.908 1.984 1.00 0.00 N ATOM 101 CA GLU A 25 1.148 -13.905 3.059 1.00 0.00 C ATOM 102 C GLU A 25 -0.199 -14.655 2.991 1.00 0.00 C ATOM 103 O GLU A 25 -0.631 -15.345 3.918 1.00 0.00 O ATOM 0 H GLU A 25 1.153 -11.959 2.149 1.00 0.00 H new ATOM 104 N ARG A 26 -0.888 -14.284 1.965 1.00 0.00 N ATOM 105 CA ARG A 26 -2.363 -14.706 1.744 1.00 0.00 C ATOM 106 C ARG A 26 -2.619 -16.012 0.889 1.00 0.00 C ATOM 107 O ARG A 26 -3.476 -16.867 1.111 1.00 0.00 O ATOM 0 H ARG A 26 -0.515 -13.688 1.226 1.00 0.00 H new ATOM 108 N LEU A 27 -1.726 -16.053 -0.048 1.00 0.00 N ATOM 109 CA LEU A 27 -1.383 -17.106 -1.078 1.00 0.00 C ATOM 110 C LEU A 27 -0.235 -18.026 -0.574 1.00 0.00 C ATOM 111 O LEU A 27 -0.364 -19.246 -0.706 1.00 0.00 O ATOM 0 H LEU A 27 -1.105 -15.252 -0.164 1.00 0.00 H new ATOM 112 N ALA A 28 0.834 -17.489 0.074 1.00 0.00 N ATOM 113 CA ALA A 28 1.378 -18.227 1.253 1.00 0.00 C ATOM 114 C ALA A 28 0.531 -18.065 2.559 1.00 0.00 C ATOM 115 O ALA A 28 0.981 -18.299 3.680 1.00 0.00 O ATOM 0 H ALA A 28 1.307 -16.619 -0.171 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.720 -17.672 2.435 1.00 0.00 N TER 117 NH2 A 29