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 -8.903 17.929 2.986 1.00 0.00 N ATOM 2 CA GLY A 1 -8.309 18.465 1.745 1.00 0.00 C ATOM 3 C GLY A 1 -6.814 18.127 1.378 1.00 0.00 C ATOM 4 O GLY A 1 -6.428 17.046 0.884 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.889 18.251 3.066 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.879 16.890 2.962 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.360 18.269 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.931 18.128 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.395 19.551 1.787 1.00 0.00 H new ATOM 5 N PRO A 2 -5.857 19.070 1.533 1.00 0.00 N ATOM 6 CA PRO A 2 -4.697 19.080 0.611 1.00 0.00 C ATOM 7 C PRO A 2 -3.383 18.456 0.989 1.00 0.00 C ATOM 8 O PRO A 2 -2.601 18.205 0.084 1.00 0.00 O ATOM 9 N THR A 3 -3.102 18.219 2.232 1.00 0.00 N ATOM 10 CA THR A 3 -2.914 16.865 2.780 1.00 0.00 C ATOM 11 C THR A 3 -4.039 16.206 3.533 1.00 0.00 C ATOM 12 O THR A 3 -3.738 15.347 4.297 1.00 0.00 O ATOM 0 H THR A 3 -2.990 18.958 2.926 1.00 0.00 H new ATOM 13 N ALA A 4 -5.190 16.056 3.032 1.00 0.00 N ATOM 14 CA ALA A 4 -5.688 14.640 2.748 1.00 0.00 C ATOM 15 C ALA A 4 -5.005 13.780 1.675 1.00 0.00 C ATOM 16 O ALA A 4 -5.449 12.669 1.413 1.00 0.00 O ATOM 0 H ALA A 4 -5.834 16.810 2.793 1.00 0.00 H new ATOM 17 N ARG A 5 -4.099 14.485 1.052 1.00 0.00 N ATOM 18 CA ARG A 5 -3.684 14.375 -0.367 1.00 0.00 C ATOM 19 C ARG A 5 -2.326 13.746 -0.717 1.00 0.00 C ATOM 20 O ARG A 5 -2.185 12.846 -1.530 1.00 0.00 O ATOM 0 H ARG A 5 -3.578 15.214 1.539 1.00 0.00 H new ATOM 21 N ILE A 6 -1.369 14.447 -0.163 1.00 0.00 N ATOM 22 CA ILE A 6 -0.302 14.020 0.709 1.00 0.00 C ATOM 23 C ILE A 6 -0.718 13.014 1.642 1.00 0.00 C ATOM 24 O ILE A 6 0.112 12.163 1.770 1.00 0.00 O ATOM 0 H ILE A 6 -1.313 15.451 -0.333 1.00 0.00 H new ATOM 25 N PHE A 7 -1.785 13.151 2.376 1.00 0.00 N ATOM 26 CA PHE A 7 -2.182 12.002 3.332 1.00 0.00 C ATOM 27 C PHE A 7 -2.167 10.758 2.719 1.00 0.00 C ATOM 28 O PHE A 7 -1.494 9.816 2.861 1.00 0.00 O ATOM 0 H PHE A 7 -2.400 13.965 2.381 1.00 0.00 H new ATOM 29 N ALA A 8 -3.061 10.891 1.808 1.00 0.00 N ATOM 30 CA ALA A 8 -3.457 10.156 0.684 1.00 0.00 C ATOM 31 C ALA A 8 -2.227 9.625 0.090 1.00 0.00 C ATOM 32 O ALA A 8 -2.236 8.471 -0.230 1.00 0.00 O ATOM 0 H ALA A 8 -3.658 11.716 1.867 1.00 0.00 H new ATOM 33 N SER A 9 -1.220 10.504 -0.036 1.00 0.00 N ATOM 34 CA SER A 9 0.140 9.988 -0.339 1.00 0.00 C ATOM 35 C SER A 9 1.227 9.633 0.583 1.00 0.00 C ATOM 36 O SER A 9 2.148 8.911 0.265 1.00 0.00 O ATOM 0 H SER A 9 -1.301 11.516 0.059 1.00 0.00 H new ATOM 37 N ILE A 10 0.851 9.763 1.755 1.00 0.00 N ATOM 38 CA ILE A 10 1.678 9.464 2.891 1.00 0.00 C ATOM 39 C ILE A 10 1.265 7.926 3.222 1.00 0.00 C ATOM 40 O ILE A 10 2.018 7.131 3.805 1.00 0.00 O ATOM 0 H ILE A 10 -0.081 10.094 2.006 1.00 0.00 H new ATOM 41 N LEU A 11 -0.006 7.700 3.122 1.00 0.00 N ATOM 42 CA LEU A 11 -0.866 6.704 3.782 1.00 0.00 C ATOM 43 C LEU A 11 -1.461 5.627 3.072 1.00 0.00 C ATOM 44 O LEU A 11 -1.804 4.601 3.629 1.00 0.00 O ATOM 0 H LEU A 11 -0.564 8.278 2.494 1.00 0.00 H new ATOM 45 N ALA A 12 -1.619 6.029 1.893 1.00 0.00 N ATOM 46 CA ALA A 12 -1.768 5.137 0.827 1.00 0.00 C ATOM 47 C ALA A 12 -0.430 4.584 0.274 1.00 0.00 C ATOM 48 O ALA A 12 -0.474 3.569 -0.384 1.00 0.00 O ATOM 0 H ALA A 12 -1.650 7.013 1.626 1.00 0.00 H new ATOM 49 N PRO A 13 0.707 5.245 0.426 1.00 0.00 N ATOM 50 CA PRO A 13 1.929 4.569 0.963 1.00 0.00 C ATOM 51 C PRO A 13 2.083 3.846 2.241 1.00 0.00 C ATOM 52 O PRO A 13 2.916 2.978 2.372 1.00 0.00 O ATOM 53 CB PRO A 13 2.738 5.746 1.007 1.00 0.00 C ATOM 54 CG PRO A 13 2.301 6.297 -0.280 1.00 0.00 C ATOM 55 CD PRO A 13 0.781 6.553 -0.109 1.00 0.00 C ATOM 0 HA PRO A 13 2.095 3.680 0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.511 6.394 1.853 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.807 5.534 1.045 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.833 7.219 -0.516 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.495 5.599 -1.095 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.512 7.358 0.575 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.224 6.718 -1.031 1.00 0.00 H new ATOM 56 N GLY A 14 1.156 4.126 3.031 1.00 0.00 N ATOM 57 CA GLY A 14 0.825 3.090 4.116 1.00 0.00 C ATOM 58 C GLY A 14 0.385 1.623 3.753 1.00 0.00 C ATOM 59 O GLY A 14 0.308 0.663 4.516 1.00 0.00 O ATOM 0 H GLY A 14 0.595 4.978 3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.706 3.007 4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.029 3.516 4.727 1.00 0.00 H new ATOM 60 N VAL A 15 -0.100 1.724 2.558 1.00 0.00 N ATOM 61 CA VAL A 15 -1.269 1.005 1.985 1.00 0.00 C ATOM 62 C VAL A 15 -1.048 0.136 0.789 1.00 0.00 C ATOM 63 O VAL A 15 -1.423 -1.020 0.699 1.00 0.00 O ATOM 0 H VAL A 15 0.322 2.354 1.876 1.00 0.00 H new ATOM 64 N ALA A 16 -0.410 0.871 -0.065 1.00 0.00 N ATOM 65 CA ALA A 16 0.743 0.437 -0.836 1.00 0.00 C ATOM 66 C ALA A 16 1.573 -0.600 -0.192 1.00 0.00 C ATOM 67 O ALA A 16 1.966 -1.637 -0.740 1.00 0.00 O ATOM 0 H ALA A 16 -0.679 1.835 -0.263 1.00 0.00 H new ATOM 68 N ALA A 17 1.884 -0.155 1.040 1.00 0.00 N ATOM 69 CA ALA A 17 2.989 -0.733 1.771 1.00 0.00 C ATOM 70 C ALA A 17 2.617 -2.140 2.314 1.00 0.00 C ATOM 71 O ALA A 17 3.064 -3.166 1.801 1.00 0.00 O ATOM 0 H ALA A 17 1.387 0.589 1.529 1.00 0.00 H new ATOM 72 N ALA A 18 1.569 -2.065 3.129 1.00 0.00 N ATOM 73 CA ALA A 18 0.629 -3.174 3.473 1.00 0.00 C ATOM 74 C ALA A 18 0.316 -4.196 2.318 1.00 0.00 C ATOM 75 O ALA A 18 0.665 -5.376 2.385 1.00 0.00 O ATOM 0 H ALA A 18 1.324 -1.194 3.601 1.00 0.00 H new ATOM 76 N GLN A 19 -0.170 -3.634 1.209 1.00 0.00 N ATOM 77 CA GLN A 19 -0.810 -4.312 0.024 1.00 0.00 C ATOM 78 C GLN A 19 -0.090 -5.598 -0.463 1.00 0.00 C ATOM 79 O GLN A 19 -0.636 -6.692 -0.592 1.00 0.00 O ATOM 0 H GLN A 19 -0.136 -2.622 1.083 1.00 0.00 H new ATOM 80 N ALA A 20 1.179 -5.339 -0.691 1.00 0.00 N ATOM 81 CA ALA A 20 2.206 -6.140 -1.259 1.00 0.00 C ATOM 82 C ALA A 20 2.851 -7.168 -0.266 1.00 0.00 C ATOM 83 O ALA A 20 3.139 -8.309 -0.661 1.00 0.00 O ATOM 0 H ALA A 20 1.551 -4.423 -0.439 1.00 0.00 H new ATOM 84 N LEU A 21 2.980 -6.868 1.056 1.00 0.00 N ATOM 85 CA LEU A 21 3.420 -7.992 1.995 1.00 0.00 C ATOM 86 C LEU A 21 2.285 -8.862 2.650 1.00 0.00 C ATOM 87 O LEU A 21 2.534 -9.866 3.333 1.00 0.00 O ATOM 0 H LEU A 21 2.810 -5.958 1.485 1.00 0.00 H new ATOM 88 N ARG A 22 1.059 -8.547 2.344 1.00 0.00 N ATOM 89 CA ARG A 22 -0.133 -9.485 2.686 1.00 0.00 C ATOM 90 C ARG A 22 -0.607 -10.532 1.806 1.00 0.00 C ATOM 91 O ARG A 22 -1.242 -11.523 2.125 1.00 0.00 O ATOM 0 H ARG A 22 0.794 -7.684 1.869 1.00 0.00 H new ATOM 92 N GLU A 23 -0.451 -10.021 0.665 1.00 0.00 N ATOM 93 CA GLU A 23 -0.495 -10.607 -0.612 1.00 0.00 C ATOM 94 C GLU A 23 0.088 -11.958 -0.697 1.00 0.00 C ATOM 95 O GLU A 23 -0.532 -12.915 -0.318 1.00 0.00 O ATOM 0 H GLU A 23 -0.258 -9.022 0.587 1.00 0.00 H new ATOM 96 N ILE A 24 1.317 -11.787 -0.436 1.00 0.00 N ATOM 97 CA ILE A 24 2.185 -12.667 0.315 1.00 0.00 C ATOM 98 C ILE A 24 1.719 -13.644 1.352 1.00 0.00 C ATOM 99 O ILE A 24 2.068 -14.829 1.226 1.00 0.00 O ATOM 0 H ILE A 24 1.812 -10.957 -0.762 1.00 0.00 H new ATOM 100 N GLU A 25 0.951 -13.244 2.287 1.00 0.00 N ATOM 101 CA GLU A 25 0.300 -14.214 3.221 1.00 0.00 C ATOM 102 C GLU A 25 -1.105 -14.760 2.902 1.00 0.00 C ATOM 103 O GLU A 25 -1.748 -15.473 3.676 1.00 0.00 O ATOM 0 H GLU A 25 0.727 -12.265 2.466 1.00 0.00 H new ATOM 104 N ARG A 26 -1.567 -14.221 1.827 1.00 0.00 N ATOM 105 CA ARG A 26 -2.931 -14.566 1.260 1.00 0.00 C ATOM 106 C ARG A 26 -2.919 -15.826 0.259 1.00 0.00 C ATOM 107 O ARG A 26 -3.899 -16.542 0.061 1.00 0.00 O ATOM 0 H ARG A 26 -1.055 -13.528 1.281 1.00 0.00 H new ATOM 108 N LEU A 27 -1.737 -16.037 -0.304 1.00 0.00 N ATOM 109 CA LEU A 27 -1.247 -17.047 -1.301 1.00 0.00 C ATOM 110 C LEU A 27 -0.578 -18.238 -0.595 1.00 0.00 C ATOM 111 O LEU A 27 -0.986 -19.396 -0.706 1.00 0.00 O ATOM 0 H LEU A 27 -0.965 -15.421 -0.048 1.00 0.00 H new ATOM 112 N ALA A 28 0.391 -17.836 0.255 1.00 0.00 N ATOM 113 CA ALA A 28 0.511 -18.525 1.579 1.00 0.00 C ATOM 114 C ALA A 28 -0.650 -18.234 2.600 1.00 0.00 C ATOM 115 O ALA A 28 -0.531 -18.413 3.812 1.00 0.00 O ATOM 0 H ALA A 28 1.065 -17.091 0.078 1.00 0.00 H new HETATM 116 N NH2 A 29 -1.803 -17.816 2.115 1.00 0.00 N TER 117 NH2 A 29