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 -7.443 19.162 3.420 1.00 0.00 N ATOM 2 CA GLY A 1 -6.974 19.145 2.010 1.00 0.00 C ATOM 3 C GLY A 1 -5.519 18.640 1.790 1.00 0.00 C ATOM 4 O GLY A 1 -5.326 17.589 1.139 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.421 19.514 3.456 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.407 18.198 3.810 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.830 19.786 3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.649 18.516 1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.053 20.155 1.608 1.00 0.00 H new ATOM 5 N PRO A 2 -4.408 19.356 2.199 1.00 0.00 N ATOM 6 CA PRO A 2 -3.165 19.194 1.392 1.00 0.00 C ATOM 7 C PRO A 2 -1.703 19.078 1.882 1.00 0.00 C ATOM 8 O PRO A 2 -1.002 18.554 1.018 1.00 0.00 O ATOM 9 N THR A 3 -1.641 18.749 3.143 1.00 0.00 N ATOM 10 CA THR A 3 -1.301 17.409 3.546 1.00 0.00 C ATOM 11 C THR A 3 -2.278 16.445 2.925 1.00 0.00 C ATOM 12 O THR A 3 -1.685 15.482 2.528 1.00 0.00 O ATOM 0 H THR A 3 -1.822 19.392 3.913 1.00 0.00 H new ATOM 13 N ALA A 4 -3.587 16.477 3.187 1.00 0.00 N ATOM 14 CA ALA A 4 -4.513 15.276 3.010 1.00 0.00 C ATOM 15 C ALA A 4 -4.521 14.580 1.547 1.00 0.00 C ATOM 16 O ALA A 4 -5.236 13.645 1.211 1.00 0.00 O ATOM 0 H ALA A 4 -4.065 17.312 3.526 1.00 0.00 H new ATOM 17 N ARG A 5 -3.539 15.124 0.862 1.00 0.00 N ATOM 18 CA ARG A 5 -2.848 14.956 -0.434 1.00 0.00 C ATOM 19 C ARG A 5 -1.500 14.277 -0.650 1.00 0.00 C ATOM 20 O ARG A 5 -1.330 13.381 -1.473 1.00 0.00 O ATOM 0 H ARG A 5 -3.079 15.908 1.324 1.00 0.00 H new ATOM 21 N ILE A 6 -0.582 14.783 0.165 1.00 0.00 N ATOM 22 CA ILE A 6 0.392 14.026 0.950 1.00 0.00 C ATOM 23 C ILE A 6 -0.205 12.820 1.482 1.00 0.00 C ATOM 24 O ILE A 6 0.607 11.959 1.659 1.00 0.00 O ATOM 0 H ILE A 6 -0.490 15.789 0.305 1.00 0.00 H new ATOM 25 N PHE A 7 -1.473 12.843 1.808 1.00 0.00 N ATOM 26 CA PHE A 7 -2.031 11.895 2.802 1.00 0.00 C ATOM 27 C PHE A 7 -2.655 10.613 2.637 1.00 0.00 C ATOM 28 O PHE A 7 -3.172 10.155 3.635 1.00 0.00 O ATOM 0 H PHE A 7 -2.153 13.494 1.415 1.00 0.00 H new ATOM 29 N ALA A 8 -3.361 10.916 1.626 1.00 0.00 N ATOM 30 CA ALA A 8 -3.656 10.494 0.331 1.00 0.00 C ATOM 31 C ALA A 8 -2.402 9.908 -0.254 1.00 0.00 C ATOM 32 O ALA A 8 -2.492 8.804 -0.768 1.00 0.00 O ATOM 0 H ALA A 8 -3.927 11.754 1.762 1.00 0.00 H new ATOM 33 N SER A 9 -1.268 10.604 -0.137 1.00 0.00 N ATOM 34 CA SER A 9 0.020 9.893 -0.233 1.00 0.00 C ATOM 35 C SER A 9 0.674 9.324 0.965 1.00 0.00 C ATOM 36 O SER A 9 1.505 8.433 0.906 1.00 0.00 O ATOM 0 H SER A 9 -1.207 11.610 0.017 1.00 0.00 H new ATOM 37 N ILE A 10 0.034 9.557 2.072 1.00 0.00 N ATOM 38 CA ILE A 10 0.389 8.842 3.344 1.00 0.00 C ATOM 39 C ILE A 10 0.123 7.321 3.421 1.00 0.00 C ATOM 40 O ILE A 10 0.551 6.505 4.236 1.00 0.00 O ATOM 0 H ILE A 10 -0.734 10.222 2.160 1.00 0.00 H new ATOM 41 N LEU A 11 -0.820 7.193 2.586 1.00 0.00 N ATOM 42 CA LEU A 11 -2.096 6.552 2.793 1.00 0.00 C ATOM 43 C LEU A 11 -2.549 5.348 2.158 1.00 0.00 C ATOM 44 O LEU A 11 -3.134 4.457 2.754 1.00 0.00 O ATOM 0 H LEU A 11 -0.735 7.562 1.639 1.00 0.00 H new ATOM 45 N ALA A 12 -2.386 5.723 0.959 1.00 0.00 N ATOM 46 CA ALA A 12 -2.480 5.020 -0.225 1.00 0.00 C ATOM 47 C ALA A 12 -1.080 4.465 -0.715 1.00 0.00 C ATOM 48 O ALA A 12 -0.990 3.475 -1.439 1.00 0.00 O ATOM 0 H ALA A 12 -2.143 6.696 0.770 1.00 0.00 H new ATOM 49 N PRO A 13 0.019 5.057 -0.261 1.00 0.00 N ATOM 50 CA PRO A 13 1.125 4.300 0.390 1.00 0.00 C ATOM 51 C PRO A 13 1.052 3.499 1.670 1.00 0.00 C ATOM 52 O PRO A 13 1.784 2.544 1.891 1.00 0.00 O ATOM 53 CB PRO A 13 2.019 5.420 0.625 1.00 0.00 C ATOM 54 CG PRO A 13 1.676 6.162 -0.609 1.00 0.00 C ATOM 55 CD PRO A 13 0.168 6.434 -0.539 1.00 0.00 C ATOM 0 HA PRO A 13 1.324 3.448 -0.260 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.792 5.970 1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.069 5.132 0.679 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.237 7.094 -0.671 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.926 5.579 -1.496 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.153 7.113 0.251 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.292 6.781 -1.464 1.00 0.00 H new ATOM 56 N GLY A 14 0.107 3.988 2.361 1.00 0.00 N ATOM 57 CA GLY A 14 -0.575 3.222 3.485 1.00 0.00 C ATOM 58 C GLY A 14 -1.610 2.088 3.195 1.00 0.00 C ATOM 59 O GLY A 14 -2.196 1.372 4.008 1.00 0.00 O ATOM 0 H GLY A 14 -0.265 4.927 2.217 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.216 2.780 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.081 3.959 4.108 1.00 0.00 H new ATOM 60 N VAL A 15 -1.673 1.963 1.912 1.00 0.00 N ATOM 61 CA VAL A 15 -2.501 1.113 1.082 1.00 0.00 C ATOM 62 C VAL A 15 -1.669 0.110 0.390 1.00 0.00 C ATOM 63 O VAL A 15 -1.634 -1.052 0.669 1.00 0.00 O ATOM 0 H VAL A 15 -1.061 2.532 1.327 1.00 0.00 H new ATOM 64 N ALA A 16 -0.897 0.597 -0.521 1.00 0.00 N ATOM 65 CA ALA A 16 0.413 -0.024 -0.828 1.00 0.00 C ATOM 66 C ALA A 16 1.159 -0.812 0.251 1.00 0.00 C ATOM 67 O ALA A 16 1.853 -1.792 0.005 1.00 0.00 O ATOM 0 H ALA A 16 -1.120 1.419 -1.082 1.00 0.00 H new ATOM 68 N ALA A 17 0.843 -0.331 1.455 1.00 0.00 N ATOM 69 CA ALA A 17 1.015 -1.057 2.714 1.00 0.00 C ATOM 70 C ALA A 17 0.140 -2.282 3.079 1.00 0.00 C ATOM 71 O ALA A 17 0.665 -3.386 3.239 1.00 0.00 O ATOM 0 H ALA A 17 0.449 0.601 1.584 1.00 0.00 H new ATOM 72 N ALA A 18 -1.158 -2.089 3.095 1.00 0.00 N ATOM 73 CA ALA A 18 -2.175 -3.171 2.895 1.00 0.00 C ATOM 74 C ALA A 18 -1.793 -4.284 1.848 1.00 0.00 C ATOM 75 O ALA A 18 -1.668 -5.471 2.168 1.00 0.00 O ATOM 0 H ALA A 18 -1.575 -1.171 3.248 1.00 0.00 H new ATOM 76 N GLN A 19 -1.586 -3.869 0.590 1.00 0.00 N ATOM 77 CA GLN A 19 -1.851 -4.721 -0.589 1.00 0.00 C ATOM 78 C GLN A 19 -0.710 -5.747 -0.769 1.00 0.00 C ATOM 79 O GLN A 19 -0.909 -6.963 -0.701 1.00 0.00 O ATOM 0 H GLN A 19 -1.233 -2.941 0.357 1.00 0.00 H new ATOM 80 N ALA A 20 0.496 -5.180 -0.917 1.00 0.00 N ATOM 81 CA ALA A 20 1.772 -5.835 -0.799 1.00 0.00 C ATOM 82 C ALA A 20 1.943 -6.830 0.418 1.00 0.00 C ATOM 83 O ALA A 20 2.622 -7.860 0.323 1.00 0.00 O ATOM 0 H ALA A 20 0.594 -4.189 -1.136 1.00 0.00 H new ATOM 84 N LEU A 21 1.279 -6.577 1.564 1.00 0.00 N ATOM 85 CA LEU A 21 1.414 -7.444 2.756 1.00 0.00 C ATOM 86 C LEU A 21 0.402 -8.637 2.873 1.00 0.00 C ATOM 87 O LEU A 21 0.743 -9.574 3.604 1.00 0.00 O ATOM 0 H LEU A 21 0.648 -5.786 1.691 1.00 0.00 H new ATOM 88 N ARG A 22 -0.773 -8.673 2.211 1.00 0.00 N ATOM 89 CA ARG A 22 -1.601 -10.011 2.221 1.00 0.00 C ATOM 90 C ARG A 22 -1.664 -10.983 1.090 1.00 0.00 C ATOM 91 O ARG A 22 -1.901 -12.174 1.220 1.00 0.00 O ATOM 0 H ARG A 22 -1.186 -7.898 1.692 1.00 0.00 H new ATOM 92 N GLU A 23 -1.202 -10.430 0.099 1.00 0.00 N ATOM 93 CA GLU A 23 -0.275 -11.057 -0.761 1.00 0.00 C ATOM 94 C GLU A 23 0.642 -12.031 -0.254 1.00 0.00 C ATOM 95 O GLU A 23 0.515 -13.221 -0.472 1.00 0.00 O ATOM 0 H GLU A 23 -1.449 -9.481 -0.181 1.00 0.00 H new ATOM 96 N ILE A 24 1.371 -11.519 0.610 1.00 0.00 N ATOM 97 CA ILE A 24 2.634 -12.186 0.911 1.00 0.00 C ATOM 98 C ILE A 24 2.554 -13.261 2.055 1.00 0.00 C ATOM 99 O ILE A 24 3.293 -14.239 2.171 1.00 0.00 O ATOM 0 H ILE A 24 1.172 -10.668 1.136 1.00 0.00 H new ATOM 100 N GLU A 25 1.488 -13.097 2.794 1.00 0.00 N ATOM 101 CA GLU A 25 0.720 -14.134 3.488 1.00 0.00 C ATOM 102 C GLU A 25 -0.071 -15.207 2.783 1.00 0.00 C ATOM 103 O GLU A 25 -0.638 -16.071 3.454 1.00 0.00 O ATOM 0 H GLU A 25 1.093 -12.169 2.947 1.00 0.00 H new ATOM 104 N ARG A 26 -0.338 -14.943 1.546 1.00 0.00 N ATOM 105 CA ARG A 26 -1.421 -15.746 0.840 1.00 0.00 C ATOM 106 C ARG A 26 -0.768 -17.018 0.150 1.00 0.00 C ATOM 107 O ARG A 26 -1.027 -18.166 0.512 1.00 0.00 O ATOM 0 H ARG A 26 0.121 -14.228 0.982 1.00 0.00 H new ATOM 108 N LEU A 27 0.122 -16.746 -0.806 1.00 0.00 N ATOM 109 CA LEU A 27 1.222 -17.602 -1.314 1.00 0.00 C ATOM 110 C LEU A 27 2.136 -18.256 -0.242 1.00 0.00 C ATOM 111 O LEU A 27 2.377 -19.461 -0.361 1.00 0.00 O ATOM 0 H LEU A 27 0.099 -15.850 -1.292 1.00 0.00 H new ATOM 112 N ALA A 28 2.648 -17.523 0.781 1.00 0.00 N ATOM 113 CA ALA A 28 3.130 -18.245 2.004 1.00 0.00 C ATOM 114 C ALA A 28 1.944 -18.953 2.735 1.00 0.00 C ATOM 115 O ALA A 28 1.931 -20.142 3.043 1.00 0.00 O ATOM 0 H ALA A 28 2.738 -16.507 0.797 1.00 0.00 H new HETATM 116 N NH2 A 29 0.922 -18.165 2.915 1.00 0.00 N TER 117 NH2 A 29