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 -6.789 19.996 2.050 1.00 0.00 N ATOM 2 CA GLY A 1 -5.810 20.171 0.955 1.00 0.00 C ATOM 3 C GLY A 1 -4.759 19.051 0.779 1.00 0.00 C ATOM 4 O GLY A 1 -5.052 17.977 0.262 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.439 20.808 2.068 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.331 19.122 1.895 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.286 19.935 2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.360 20.272 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.282 21.111 1.117 1.00 0.00 H new ATOM 5 N PRO A 2 -3.472 19.256 1.155 1.00 0.00 N ATOM 6 CA PRO A 2 -2.277 18.583 0.494 1.00 0.00 C ATOM 7 C PRO A 2 -1.364 17.551 1.241 1.00 0.00 C ATOM 8 O PRO A 2 -0.383 16.986 0.803 1.00 0.00 O ATOM 9 N THR A 3 -1.616 17.843 2.432 1.00 0.00 N ATOM 10 CA THR A 3 -2.058 17.085 3.623 1.00 0.00 C ATOM 11 C THR A 3 -3.007 15.838 3.490 1.00 0.00 C ATOM 12 O THR A 3 -3.065 15.056 4.393 1.00 0.00 O ATOM 0 H THR A 3 -1.508 18.821 2.702 1.00 0.00 H new ATOM 13 N ALA A 4 -4.067 16.088 2.740 1.00 0.00 N ATOM 14 CA ALA A 4 -5.383 15.389 2.569 1.00 0.00 C ATOM 15 C ALA A 4 -5.424 14.342 1.413 1.00 0.00 C ATOM 16 O ALA A 4 -5.967 13.252 1.376 1.00 0.00 O ATOM 0 H ALA A 4 -4.045 16.908 2.134 1.00 0.00 H new ATOM 17 N ARG A 5 -4.565 14.820 0.573 1.00 0.00 N ATOM 18 CA ARG A 5 -3.885 14.444 -0.669 1.00 0.00 C ATOM 19 C ARG A 5 -2.473 13.975 -0.848 1.00 0.00 C ATOM 20 O ARG A 5 -2.178 12.994 -1.519 1.00 0.00 O ATOM 0 H ARG A 5 -4.221 15.752 0.804 1.00 0.00 H new ATOM 21 N ILE A 6 -1.691 14.713 0.003 1.00 0.00 N ATOM 22 CA ILE A 6 -0.798 14.088 0.983 1.00 0.00 C ATOM 23 C ILE A 6 -1.553 12.985 1.479 1.00 0.00 C ATOM 24 O ILE A 6 -0.943 11.999 1.727 1.00 0.00 O ATOM 0 H ILE A 6 -1.675 15.733 0.015 1.00 0.00 H new ATOM 25 N PHE A 7 -2.701 13.255 2.029 1.00 0.00 N ATOM 26 CA PHE A 7 -2.998 12.359 3.185 1.00 0.00 C ATOM 27 C PHE A 7 -2.827 10.858 3.195 1.00 0.00 C ATOM 28 O PHE A 7 -2.701 10.112 4.129 1.00 0.00 O ATOM 0 H PHE A 7 -3.381 13.970 1.772 1.00 0.00 H new ATOM 29 N ALA A 8 -3.304 10.750 2.008 1.00 0.00 N ATOM 30 CA ALA A 8 -3.857 9.991 1.008 1.00 0.00 C ATOM 31 C ALA A 8 -2.797 9.440 0.143 1.00 0.00 C ATOM 32 O ALA A 8 -2.859 8.318 -0.315 1.00 0.00 O ATOM 0 H ALA A 8 -3.271 11.663 1.553 1.00 0.00 H new ATOM 33 N SER A 9 -1.825 10.343 -0.086 1.00 0.00 N ATOM 34 CA SER A 9 -0.430 9.821 -0.090 1.00 0.00 C ATOM 35 C SER A 9 0.375 9.347 1.030 1.00 0.00 C ATOM 36 O SER A 9 1.268 8.519 0.853 1.00 0.00 O ATOM 0 H SER A 9 -1.947 11.341 -0.256 1.00 0.00 H new ATOM 37 N ILE A 10 -0.065 9.634 2.168 1.00 0.00 N ATOM 38 CA ILE A 10 0.573 8.995 3.361 1.00 0.00 C ATOM 39 C ILE A 10 0.254 7.473 3.631 1.00 0.00 C ATOM 40 O ILE A 10 0.848 6.666 4.347 1.00 0.00 O ATOM 0 H ILE A 10 -0.833 10.276 2.363 1.00 0.00 H new ATOM 41 N LEU A 11 -0.838 7.319 3.044 1.00 0.00 N ATOM 42 CA LEU A 11 -2.020 6.604 3.422 1.00 0.00 C ATOM 43 C LEU A 11 -2.377 5.437 2.721 1.00 0.00 C ATOM 44 O LEU A 11 -2.714 4.416 3.286 1.00 0.00 O ATOM 0 H LEU A 11 -0.974 7.754 2.131 1.00 0.00 H new ATOM 45 N ALA A 12 -2.439 5.813 1.526 1.00 0.00 N ATOM 46 CA ALA A 12 -2.422 4.849 0.488 1.00 0.00 C ATOM 47 C ALA A 12 -1.016 4.221 0.158 1.00 0.00 C ATOM 48 O ALA A 12 -0.955 3.177 -0.456 1.00 0.00 O ATOM 0 H ALA A 12 -2.503 6.784 1.220 1.00 0.00 H new ATOM 49 N PRO A 13 0.094 4.849 0.485 1.00 0.00 N ATOM 50 CA PRO A 13 1.246 4.222 1.187 1.00 0.00 C ATOM 51 C PRO A 13 1.264 3.593 2.525 1.00 0.00 C ATOM 52 O PRO A 13 2.076 2.736 2.801 1.00 0.00 O ATOM 53 CB PRO A 13 2.087 5.402 1.260 1.00 0.00 C ATOM 54 CG PRO A 13 1.774 5.956 -0.056 1.00 0.00 C ATOM 55 CD PRO A 13 0.264 6.145 0.002 1.00 0.00 C ATOM 0 HA PRO A 13 1.453 3.303 0.638 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.814 6.069 2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.144 5.164 1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.292 6.899 -0.231 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.065 5.279 -0.859 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.070 6.930 0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.207 6.336 -0.962 1.00 0.00 H new ATOM 56 N GLY A 14 0.268 3.942 3.204 1.00 0.00 N ATOM 57 CA GLY A 14 -0.196 2.977 4.304 1.00 0.00 C ATOM 58 C GLY A 14 -0.637 1.511 3.910 1.00 0.00 C ATOM 59 O GLY A 14 -0.825 0.576 4.686 1.00 0.00 O ATOM 0 H GLY A 14 -0.265 4.805 3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.614 2.892 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.036 3.445 4.818 1.00 0.00 H new ATOM 60 N VAL A 15 -0.971 1.552 2.646 1.00 0.00 N ATOM 61 CA VAL A 15 -2.045 0.813 1.950 1.00 0.00 C ATOM 62 C VAL A 15 -1.680 -0.105 0.844 1.00 0.00 C ATOM 63 O VAL A 15 -2.113 -1.236 0.743 1.00 0.00 O ATOM 0 H VAL A 15 -0.462 2.154 1.999 1.00 0.00 H new ATOM 64 N ALA A 16 -0.893 0.556 0.052 1.00 0.00 N ATOM 65 CA ALA A 16 0.328 0.007 -0.502 1.00 0.00 C ATOM 66 C ALA A 16 0.975 -1.028 0.347 1.00 0.00 C ATOM 67 O ALA A 16 1.369 -2.125 -0.055 1.00 0.00 O ATOM 0 H ALA A 16 -1.077 1.516 -0.240 1.00 0.00 H new ATOM 68 N ALA A 17 1.128 -0.503 1.581 1.00 0.00 N ATOM 69 CA ALA A 17 2.126 -1.048 2.484 1.00 0.00 C ATOM 70 C ALA A 17 1.673 -2.390 3.137 1.00 0.00 C ATOM 71 O ALA A 17 2.220 -3.472 2.932 1.00 0.00 O ATOM 0 H ALA A 17 0.584 0.275 1.954 1.00 0.00 H new ATOM 72 N ALA A 18 0.484 -2.261 3.700 1.00 0.00 N ATOM 73 CA ALA A 18 -0.530 -3.351 3.761 1.00 0.00 C ATOM 74 C ALA A 18 -0.598 -4.286 2.483 1.00 0.00 C ATOM 75 O ALA A 18 -0.049 -5.388 2.495 1.00 0.00 O ATOM 0 H ALA A 18 0.172 -1.395 4.139 1.00 0.00 H new ATOM 76 N GLN A 19 -1.017 -3.734 1.337 1.00 0.00 N ATOM 77 CA GLN A 19 -1.576 -4.446 0.124 1.00 0.00 C ATOM 78 C GLN A 19 -0.740 -5.681 -0.319 1.00 0.00 C ATOM 79 O GLN A 19 -1.135 -6.842 -0.313 1.00 0.00 O ATOM 0 H GLN A 19 -0.984 -2.724 1.198 1.00 0.00 H new ATOM 80 N ALA A 20 0.474 -5.323 -0.650 1.00 0.00 N ATOM 81 CA ALA A 20 1.539 -6.113 -1.205 1.00 0.00 C ATOM 82 C ALA A 20 2.310 -7.038 -0.203 1.00 0.00 C ATOM 83 O ALA A 20 3.009 -7.962 -0.619 1.00 0.00 O ATOM 0 H ALA A 20 0.772 -4.356 -0.521 1.00 0.00 H new ATOM 84 N LEU A 21 2.176 -6.854 1.122 1.00 0.00 N ATOM 85 CA LEU A 21 2.806 -7.813 2.123 1.00 0.00 C ATOM 86 C LEU A 21 1.940 -9.010 2.636 1.00 0.00 C ATOM 87 O LEU A 21 2.407 -10.047 3.117 1.00 0.00 O ATOM 0 H LEU A 21 1.658 -6.082 1.543 1.00 0.00 H new ATOM 88 N ARG A 22 0.669 -8.758 2.544 1.00 0.00 N ATOM 89 CA ARG A 22 -0.482 -9.728 2.958 1.00 0.00 C ATOM 90 C ARG A 22 -1.224 -10.644 2.054 1.00 0.00 C ATOM 91 O ARG A 22 -1.584 -11.757 2.388 1.00 0.00 O ATOM 0 H ARG A 22 0.320 -7.871 2.179 1.00 0.00 H new ATOM 92 N GLU A 23 -1.144 -10.059 0.921 1.00 0.00 N ATOM 93 CA GLU A 23 -0.606 -10.692 -0.195 1.00 0.00 C ATOM 94 C GLU A 23 0.358 -11.686 0.131 1.00 0.00 C ATOM 95 O GLU A 23 0.002 -12.851 0.187 1.00 0.00 O ATOM 0 H GLU A 23 -1.461 -9.105 0.751 1.00 0.00 H new ATOM 96 N ILE A 24 1.520 -11.298 0.400 1.00 0.00 N ATOM 97 CA ILE A 24 2.531 -12.204 -0.209 1.00 0.00 C ATOM 98 C ILE A 24 2.815 -13.538 0.545 1.00 0.00 C ATOM 99 O ILE A 24 3.126 -14.579 -0.031 1.00 0.00 O ATOM 0 H ILE A 24 1.827 -10.494 0.947 1.00 0.00 H new ATOM 100 N GLU A 25 2.279 -13.487 1.737 1.00 0.00 N ATOM 101 CA GLU A 25 1.859 -14.522 2.668 1.00 0.00 C ATOM 102 C GLU A 25 0.471 -15.160 2.782 1.00 0.00 C ATOM 103 O GLU A 25 0.222 -16.019 3.633 1.00 0.00 O ATOM 0 H GLU A 25 2.096 -12.571 2.147 1.00 0.00 H new ATOM 104 N ARG A 26 -0.393 -14.746 1.943 1.00 0.00 N ATOM 105 CA ARG A 26 -1.811 -15.337 1.880 1.00 0.00 C ATOM 106 C ARG A 26 -1.994 -16.564 0.928 1.00 0.00 C ATOM 107 O ARG A 26 -2.300 -17.701 1.284 1.00 0.00 O ATOM 0 H ARG A 26 -0.216 -14.007 1.263 1.00 0.00 H new ATOM 108 N LEU A 27 -1.733 -16.202 -0.293 1.00 0.00 N ATOM 109 CA LEU A 27 -1.331 -17.043 -1.461 1.00 0.00 C ATOM 110 C LEU A 27 -0.072 -17.879 -1.271 1.00 0.00 C ATOM 111 O LEU A 27 -0.168 -19.111 -1.287 1.00 0.00 O ATOM 0 H LEU A 27 -1.792 -15.219 -0.558 1.00 0.00 H new ATOM 112 N ALA A 28 1.084 -17.208 -1.033 1.00 0.00 N ATOM 113 CA ALA A 28 2.156 -17.997 -0.306 1.00 0.00 C ATOM 114 C ALA A 28 1.903 -18.058 1.254 1.00 0.00 C ATOM 115 O ALA A 28 2.783 -18.295 2.080 1.00 0.00 O ATOM 0 H ALA A 28 1.302 -16.245 -1.288 1.00 0.00 H new HETATM 116 N NH2 A 29 0.664 -17.858 1.653 1.00 0.00 N TER 117 NH2 A 29