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 -7.478 19.847 2.995 1.00 0.00 N ATOM 2 CA GLY A 1 -6.145 19.286 3.095 1.00 0.00 C ATOM 3 C GLY A 1 -5.534 18.643 1.843 1.00 0.00 C ATOM 4 O GLY A 1 -5.973 17.590 1.349 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.757 20.244 3.915 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.485 20.599 2.277 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.149 19.101 2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.474 20.079 3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.159 18.533 3.883 1.00 0.00 H new ATOM 5 N PRO A 2 -4.315 19.110 1.457 1.00 0.00 N ATOM 6 CA PRO A 2 -3.477 18.450 0.406 1.00 0.00 C ATOM 7 C PRO A 2 -1.917 18.235 0.596 1.00 0.00 C ATOM 8 O PRO A 2 -1.284 17.370 -0.019 1.00 0.00 O ATOM 9 N THR A 3 -1.770 18.405 1.888 1.00 0.00 N ATOM 10 CA THR A 3 -1.722 17.288 2.782 1.00 0.00 C ATOM 11 C THR A 3 -2.900 16.441 2.512 1.00 0.00 C ATOM 12 O THR A 3 -2.469 15.647 1.773 1.00 0.00 O ATOM 0 H THR A 3 -1.682 19.315 2.340 1.00 0.00 H new ATOM 13 N ALA A 4 -4.079 16.480 3.128 1.00 0.00 N ATOM 14 CA ALA A 4 -5.022 15.314 3.422 1.00 0.00 C ATOM 15 C ALA A 4 -5.333 14.287 2.272 1.00 0.00 C ATOM 16 O ALA A 4 -5.990 13.268 2.399 1.00 0.00 O ATOM 0 H ALA A 4 -4.459 17.362 3.471 1.00 0.00 H new ATOM 17 N ARG A 5 -4.634 14.654 1.240 1.00 0.00 N ATOM 18 CA ARG A 5 -4.222 14.102 -0.093 1.00 0.00 C ATOM 19 C ARG A 5 -2.922 13.504 -0.660 1.00 0.00 C ATOM 20 O ARG A 5 -2.927 12.432 -1.246 1.00 0.00 O ATOM 0 H ARG A 5 -4.221 15.585 1.304 1.00 0.00 H new ATOM 21 N ILE A 6 -1.842 14.235 -0.220 1.00 0.00 N ATOM 22 CA ILE A 6 -0.697 13.678 0.524 1.00 0.00 C ATOM 23 C ILE A 6 -1.277 12.640 1.299 1.00 0.00 C ATOM 24 O ILE A 6 -0.537 11.759 1.456 1.00 0.00 O ATOM 0 H ILE A 6 -1.759 15.238 -0.384 1.00 0.00 H new ATOM 25 N PHE A 7 -2.297 12.944 2.018 1.00 0.00 N ATOM 26 CA PHE A 7 -2.098 12.679 3.310 1.00 0.00 C ATOM 27 C PHE A 7 -2.585 11.218 3.636 1.00 0.00 C ATOM 28 O PHE A 7 -2.018 10.297 4.191 1.00 0.00 O ATOM 0 H PHE A 7 -3.190 13.342 1.727 1.00 0.00 H new ATOM 29 N ALA A 8 -3.724 11.091 3.233 1.00 0.00 N ATOM 30 CA ALA A 8 -4.187 9.948 2.547 1.00 0.00 C ATOM 31 C ALA A 8 -3.386 9.196 1.646 1.00 0.00 C ATOM 32 O ALA A 8 -3.444 8.007 1.787 1.00 0.00 O ATOM 0 H ALA A 8 -4.440 11.806 3.360 1.00 0.00 H new ATOM 33 N SER A 9 -2.598 9.921 0.939 1.00 0.00 N ATOM 34 CA SER A 9 -1.371 9.311 0.340 1.00 0.00 C ATOM 35 C SER A 9 -0.096 9.256 0.970 1.00 0.00 C ATOM 36 O SER A 9 0.882 8.800 0.361 1.00 0.00 O ATOM 0 H SER A 9 -2.736 10.912 0.740 1.00 0.00 H new ATOM 37 N ILE A 10 -0.178 9.489 2.266 1.00 0.00 N ATOM 38 CA ILE A 10 0.985 9.016 3.072 1.00 0.00 C ATOM 39 C ILE A 10 0.931 7.445 3.381 1.00 0.00 C ATOM 40 O ILE A 10 1.813 6.750 3.900 1.00 0.00 O ATOM 0 H ILE A 10 -0.940 9.950 2.764 1.00 0.00 H new ATOM 41 N LEU A 11 -0.303 7.131 3.302 1.00 0.00 N ATOM 42 CA LEU A 11 -1.127 6.032 3.773 1.00 0.00 C ATOM 43 C LEU A 11 -1.823 5.134 2.984 1.00 0.00 C ATOM 44 O LEU A 11 -2.123 4.047 3.445 1.00 0.00 O ATOM 0 H LEU A 11 -0.908 7.776 2.793 1.00 0.00 H new ATOM 45 N ALA A 12 -2.096 5.742 1.930 1.00 0.00 N ATOM 46 CA ALA A 12 -2.158 4.996 0.701 1.00 0.00 C ATOM 47 C ALA A 12 -0.802 4.445 0.045 1.00 0.00 C ATOM 48 O ALA A 12 -0.791 3.575 -0.826 1.00 0.00 O ATOM 0 H ALA A 12 -2.284 6.742 1.854 1.00 0.00 H new ATOM 49 N PRO A 13 0.318 4.984 0.420 1.00 0.00 N ATOM 50 CA PRO A 13 1.544 4.250 0.869 1.00 0.00 C ATOM 51 C PRO A 13 1.693 3.367 2.069 1.00 0.00 C ATOM 52 O PRO A 13 2.485 2.447 2.103 1.00 0.00 O ATOM 53 CB PRO A 13 2.385 5.476 1.005 1.00 0.00 C ATOM 54 CG PRO A 13 2.044 6.209 -0.239 1.00 0.00 C ATOM 55 CD PRO A 13 0.545 6.290 0.022 1.00 0.00 C ATOM 0 HA PRO A 13 1.723 3.419 0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.135 6.047 1.899 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.448 5.240 1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.524 7.185 -0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.296 5.661 -1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.292 7.015 0.796 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.022 6.563 -0.868 1.00 0.00 H new ATOM 56 N GLY A 14 0.801 3.650 2.894 1.00 0.00 N ATOM 57 CA GLY A 14 0.355 2.648 3.967 1.00 0.00 C ATOM 58 C GLY A 14 -0.548 1.409 3.607 1.00 0.00 C ATOM 59 O GLY A 14 -0.921 0.533 4.383 1.00 0.00 O ATOM 0 H GLY A 14 0.311 4.544 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.260 2.257 4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.176 3.216 4.731 1.00 0.00 H new ATOM 60 N VAL A 15 -0.838 1.496 2.345 1.00 0.00 N ATOM 61 CA VAL A 15 -1.778 0.796 1.474 1.00 0.00 C ATOM 62 C VAL A 15 -1.092 -0.020 0.454 1.00 0.00 C ATOM 63 O VAL A 15 -1.107 -1.221 0.388 1.00 0.00 O ATOM 0 H VAL A 15 -0.332 2.186 1.790 1.00 0.00 H new ATOM 64 N ALA A 16 -0.422 0.694 -0.396 1.00 0.00 N ATOM 65 CA ALA A 16 0.814 0.155 -0.997 1.00 0.00 C ATOM 66 C ALA A 16 1.637 -0.871 -0.240 1.00 0.00 C ATOM 67 O ALA A 16 2.230 -1.809 -0.767 1.00 0.00 O ATOM 0 H ALA A 16 -0.680 1.633 -0.701 1.00 0.00 H new ATOM 68 N ALA A 17 1.524 -0.590 1.057 1.00 0.00 N ATOM 69 CA ALA A 17 2.044 -1.400 2.150 1.00 0.00 C ATOM 70 C ALA A 17 1.230 -2.493 2.813 1.00 0.00 C ATOM 71 O ALA A 17 1.712 -3.602 3.022 1.00 0.00 O ATOM 0 H ALA A 17 1.045 0.248 1.386 1.00 0.00 H new ATOM 72 N ALA A 18 -0.017 -2.200 3.026 1.00 0.00 N ATOM 73 CA ALA A 18 -1.087 -3.258 2.987 1.00 0.00 C ATOM 74 C ALA A 18 -0.893 -4.352 1.849 1.00 0.00 C ATOM 75 O ALA A 18 -0.628 -5.539 2.091 1.00 0.00 O ATOM 0 H ALA A 18 -0.357 -1.260 3.230 1.00 0.00 H new ATOM 76 N GLN A 19 -0.925 -3.877 0.594 1.00 0.00 N ATOM 77 CA GLN A 19 -1.508 -4.589 -0.560 1.00 0.00 C ATOM 78 C GLN A 19 -0.517 -5.692 -1.032 1.00 0.00 C ATOM 79 O GLN A 19 -0.753 -6.905 -0.998 1.00 0.00 O ATOM 0 H GLN A 19 -0.538 -2.967 0.345 1.00 0.00 H new ATOM 80 N ALA A 20 0.663 -5.173 -1.381 1.00 0.00 N ATOM 81 CA ALA A 20 1.905 -5.868 -1.486 1.00 0.00 C ATOM 82 C ALA A 20 2.205 -6.913 -0.353 1.00 0.00 C ATOM 83 O ALA A 20 2.764 -7.986 -0.589 1.00 0.00 O ATOM 0 H ALA A 20 0.759 -4.184 -1.610 1.00 0.00 H new ATOM 84 N LEU A 21 1.959 -6.560 0.926 1.00 0.00 N ATOM 85 CA LEU A 21 2.339 -7.467 2.068 1.00 0.00 C ATOM 86 C LEU A 21 1.277 -8.407 2.649 1.00 0.00 C ATOM 87 O LEU A 21 1.574 -9.239 3.521 1.00 0.00 O ATOM 0 H LEU A 21 1.514 -5.686 1.205 1.00 0.00 H new ATOM 88 N ARG A 22 0.152 -8.457 1.970 1.00 0.00 N ATOM 89 CA ARG A 22 -0.765 -9.687 2.198 1.00 0.00 C ATOM 90 C ARG A 22 -0.843 -10.840 1.284 1.00 0.00 C ATOM 91 O ARG A 22 -1.267 -11.947 1.575 1.00 0.00 O ATOM 0 H ARG A 22 -0.180 -7.761 1.303 1.00 0.00 H new ATOM 92 N GLU A 23 -0.561 -10.399 0.159 1.00 0.00 N ATOM 93 CA GLU A 23 -0.162 -11.080 -1.011 1.00 0.00 C ATOM 94 C GLU A 23 0.777 -12.228 -0.836 1.00 0.00 C ATOM 95 O GLU A 23 0.430 -13.312 -0.452 1.00 0.00 O ATOM 0 H GLU A 23 -0.605 -9.395 -0.013 1.00 0.00 H new ATOM 96 N ILE A 24 1.826 -11.710 -0.389 1.00 0.00 N ATOM 97 CA ILE A 24 2.683 -12.263 0.648 1.00 0.00 C ATOM 98 C ILE A 24 2.228 -13.233 1.709 1.00 0.00 C ATOM 99 O ILE A 24 2.853 -14.301 1.802 1.00 0.00 O ATOM 0 H ILE A 24 2.172 -10.817 -0.739 1.00 0.00 H new ATOM 100 N GLU A 25 1.182 -12.974 2.416 1.00 0.00 N ATOM 101 CA GLU A 25 0.612 -14.029 3.326 1.00 0.00 C ATOM 102 C GLU A 25 -0.483 -14.982 2.794 1.00 0.00 C ATOM 103 O GLU A 25 -1.143 -15.726 3.526 1.00 0.00 O ATOM 0 H GLU A 25 0.684 -12.084 2.416 1.00 0.00 H new ATOM 104 N ARG A 26 -0.774 -14.716 1.565 1.00 0.00 N ATOM 105 CA ARG A 26 -2.001 -15.327 0.835 1.00 0.00 C ATOM 106 C ARG A 26 -1.769 -16.660 0.016 1.00 0.00 C ATOM 107 O ARG A 26 -2.529 -17.625 -0.035 1.00 0.00 O ATOM 0 H ARG A 26 -0.221 -14.086 0.983 1.00 0.00 H new ATOM 108 N LEU A 27 -0.599 -16.575 -0.535 1.00 0.00 N ATOM 109 CA LEU A 27 0.253 -17.567 -1.294 1.00 0.00 C ATOM 110 C LEU A 27 1.246 -18.295 -0.345 1.00 0.00 C ATOM 111 O LEU A 27 1.354 -19.520 -0.445 1.00 0.00 O ATOM 0 H LEU A 27 -0.104 -15.685 -0.478 1.00 0.00 H new ATOM 112 N ALA A 28 1.901 -17.597 0.624 1.00 0.00 N ATOM 113 CA ALA A 28 2.060 -18.248 1.959 1.00 0.00 C ATOM 114 C ALA A 28 0.764 -18.241 2.836 1.00 0.00 C ATOM 115 O ALA A 28 0.780 -18.427 4.052 1.00 0.00 O ATOM 0 H ALA A 28 2.298 -16.663 0.526 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.389 -18.040 2.229 1.00 0.00 N TER 117 NH2 A 29