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 -9.263 17.260 1.800 1.00 0.00 N ATOM 2 CA GLY A 1 -8.227 17.949 0.996 1.00 0.00 C ATOM 3 C GLY A 1 -6.743 17.715 1.403 1.00 0.00 C ATOM 4 O GLY A 1 -6.068 16.755 1.010 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.205 17.497 1.429 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.118 16.232 1.745 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.194 17.567 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.345 17.642 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.424 19.020 1.036 1.00 0.00 H new ATOM 5 N PRO A 2 -6.014 18.625 2.074 1.00 0.00 N ATOM 6 CA PRO A 2 -4.689 19.019 1.484 1.00 0.00 C ATOM 7 C PRO A 2 -3.390 18.349 1.927 1.00 0.00 C ATOM 8 O PRO A 2 -2.486 17.938 1.180 1.00 0.00 O ATOM 9 N THR A 3 -3.341 18.140 3.189 1.00 0.00 N ATOM 10 CA THR A 3 -3.047 16.819 3.689 1.00 0.00 C ATOM 11 C THR A 3 -4.108 15.920 4.220 1.00 0.00 C ATOM 12 O THR A 3 -3.708 14.907 4.743 1.00 0.00 O ATOM 0 H THR A 3 -3.497 18.851 3.904 1.00 0.00 H new ATOM 13 N ALA A 4 -5.158 15.828 3.491 1.00 0.00 N ATOM 14 CA ALA A 4 -5.709 14.441 3.127 1.00 0.00 C ATOM 15 C ALA A 4 -4.983 13.502 2.152 1.00 0.00 C ATOM 16 O ALA A 4 -5.437 12.416 1.799 1.00 0.00 O ATOM 0 H ALA A 4 -5.681 16.619 3.116 1.00 0.00 H new ATOM 17 N ARG A 5 -4.030 14.205 1.651 1.00 0.00 N ATOM 18 CA ARG A 5 -3.577 14.206 0.262 1.00 0.00 C ATOM 19 C ARG A 5 -2.198 13.622 -0.033 1.00 0.00 C ATOM 20 O ARG A 5 -1.956 12.822 -0.914 1.00 0.00 O ATOM 0 H ARG A 5 -3.491 14.851 2.227 1.00 0.00 H new ATOM 21 N ILE A 6 -1.356 14.266 0.733 1.00 0.00 N ATOM 22 CA ILE A 6 -0.312 13.729 1.733 1.00 0.00 C ATOM 23 C ILE A 6 -0.747 12.626 2.408 1.00 0.00 C ATOM 24 O ILE A 6 0.117 11.908 2.765 1.00 0.00 O ATOM 0 H ILE A 6 -1.336 15.286 0.713 1.00 0.00 H new ATOM 25 N PHE A 7 -1.968 12.580 2.764 1.00 0.00 N ATOM 26 CA PHE A 7 -2.402 11.433 3.639 1.00 0.00 C ATOM 27 C PHE A 7 -2.346 10.196 2.937 1.00 0.00 C ATOM 28 O PHE A 7 -1.575 9.285 2.825 1.00 0.00 O ATOM 0 H PHE A 7 -2.691 13.253 2.511 1.00 0.00 H new ATOM 29 N ALA A 8 -3.173 10.432 1.979 1.00 0.00 N ATOM 30 CA ALA A 8 -3.393 9.869 0.708 1.00 0.00 C ATOM 31 C ALA A 8 -2.059 9.517 0.202 1.00 0.00 C ATOM 32 O ALA A 8 -1.919 8.439 -0.354 1.00 0.00 O ATOM 0 H ALA A 8 -3.845 11.187 2.116 1.00 0.00 H new ATOM 33 N SER A 9 -1.059 10.447 0.385 1.00 0.00 N ATOM 34 CA SER A 9 0.315 10.074 -0.046 1.00 0.00 C ATOM 35 C SER A 9 1.489 9.718 0.753 1.00 0.00 C ATOM 36 O SER A 9 2.412 9.015 0.352 1.00 0.00 O ATOM 0 H SER A 9 -1.170 11.376 0.791 1.00 0.00 H new ATOM 37 N ILE A 10 1.132 9.743 1.956 1.00 0.00 N ATOM 38 CA ILE A 10 2.046 9.376 3.041 1.00 0.00 C ATOM 39 C ILE A 10 1.644 7.807 3.108 1.00 0.00 C ATOM 40 O ILE A 10 2.479 6.958 3.444 1.00 0.00 O ATOM 0 H ILE A 10 0.199 10.014 2.266 1.00 0.00 H new ATOM 41 N LEU A 11 0.360 7.547 3.096 1.00 0.00 N ATOM 42 CA LEU A 11 -0.356 6.404 3.663 1.00 0.00 C ATOM 43 C LEU A 11 -1.003 5.454 2.860 1.00 0.00 C ATOM 44 O LEU A 11 -1.206 4.332 3.296 1.00 0.00 O ATOM 0 H LEU A 11 -0.288 8.192 2.644 1.00 0.00 H new ATOM 45 N ALA A 12 -1.359 5.979 1.776 1.00 0.00 N ATOM 46 CA ALA A 12 -1.510 5.133 0.638 1.00 0.00 C ATOM 47 C ALA A 12 -0.413 5.043 -0.420 1.00 0.00 C ATOM 48 O ALA A 12 -0.489 4.236 -1.350 1.00 0.00 O ATOM 0 H ALA A 12 -1.554 6.969 1.628 1.00 0.00 H new ATOM 49 N PRO A 13 0.748 5.552 -0.029 1.00 0.00 N ATOM 50 CA PRO A 13 1.996 4.761 0.267 1.00 0.00 C ATOM 51 C PRO A 13 2.319 3.840 1.427 1.00 0.00 C ATOM 52 O PRO A 13 3.165 2.956 1.354 1.00 0.00 O ATOM 53 CB PRO A 13 2.894 5.944 0.350 1.00 0.00 C ATOM 54 CG PRO A 13 2.447 6.614 -0.916 1.00 0.00 C ATOM 55 CD PRO A 13 0.986 6.838 -0.531 1.00 0.00 C ATOM 0 HA PRO A 13 2.009 3.941 -0.451 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.722 6.551 1.239 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.952 5.680 0.344 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.981 7.542 -1.118 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.563 5.982 -1.796 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.853 7.622 0.214 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.351 7.093 -1.380 1.00 0.00 H new ATOM 56 N GLY A 14 1.585 4.122 2.395 1.00 0.00 N ATOM 57 CA GLY A 14 1.486 3.207 3.631 1.00 0.00 C ATOM 58 C GLY A 14 0.539 1.950 3.624 1.00 0.00 C ATOM 59 O GLY A 14 0.408 1.098 4.503 1.00 0.00 O ATOM 0 H GLY A 14 1.006 4.960 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.493 2.849 3.847 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.183 3.833 4.470 1.00 0.00 H new ATOM 60 N VAL A 15 0.006 1.900 2.443 1.00 0.00 N ATOM 61 CA VAL A 15 -0.945 0.976 1.824 1.00 0.00 C ATOM 62 C VAL A 15 -0.362 0.140 0.729 1.00 0.00 C ATOM 63 O VAL A 15 -0.328 -1.073 0.727 1.00 0.00 O ATOM 0 H VAL A 15 0.261 2.620 1.767 1.00 0.00 H new ATOM 64 N ALA A 16 0.021 0.872 -0.281 1.00 0.00 N ATOM 65 CA ALA A 16 1.110 0.451 -1.182 1.00 0.00 C ATOM 66 C ALA A 16 2.144 -0.548 -0.633 1.00 0.00 C ATOM 67 O ALA A 16 2.387 -1.644 -1.139 1.00 0.00 O ATOM 0 H ALA A 16 -0.395 1.772 -0.519 1.00 0.00 H new ATOM 68 N ALA A 17 2.431 -0.163 0.606 1.00 0.00 N ATOM 69 CA ALA A 17 2.989 -1.027 1.632 1.00 0.00 C ATOM 70 C ALA A 17 2.240 -2.333 2.026 1.00 0.00 C ATOM 71 O ALA A 17 2.494 -3.402 1.474 1.00 0.00 O ATOM 0 H ALA A 17 2.275 0.791 0.931 1.00 0.00 H new ATOM 72 N ALA A 18 1.288 -2.187 2.899 1.00 0.00 N ATOM 73 CA ALA A 18 0.303 -3.209 3.346 1.00 0.00 C ATOM 74 C ALA A 18 -0.245 -4.246 2.287 1.00 0.00 C ATOM 75 O ALA A 18 -0.002 -5.459 2.306 1.00 0.00 O ATOM 0 H ALA A 18 1.143 -1.294 3.371 1.00 0.00 H new ATOM 76 N GLN A 19 -0.882 -3.632 1.292 1.00 0.00 N ATOM 77 CA GLN A 19 -1.659 -4.234 0.190 1.00 0.00 C ATOM 78 C GLN A 19 -0.874 -5.313 -0.573 1.00 0.00 C ATOM 79 O GLN A 19 -1.284 -6.471 -0.731 1.00 0.00 O ATOM 0 H GLN A 19 -0.872 -2.614 1.222 1.00 0.00 H new ATOM 80 N ALA A 20 0.304 -4.868 -1.032 1.00 0.00 N ATOM 81 CA ALA A 20 1.281 -5.665 -1.639 1.00 0.00 C ATOM 82 C ALA A 20 1.806 -6.771 -0.668 1.00 0.00 C ATOM 83 O ALA A 20 1.721 -7.949 -0.986 1.00 0.00 O ATOM 0 H ALA A 20 0.577 -3.887 -0.968 1.00 0.00 H new ATOM 84 N LEU A 21 2.275 -6.498 0.567 1.00 0.00 N ATOM 85 CA LEU A 21 2.658 -7.663 1.462 1.00 0.00 C ATOM 86 C LEU A 21 1.661 -8.216 2.482 1.00 0.00 C ATOM 87 O LEU A 21 2.009 -8.976 3.397 1.00 0.00 O ATOM 0 H LEU A 21 2.399 -5.567 0.965 1.00 0.00 H new ATOM 88 N ARG A 22 0.427 -8.163 2.070 1.00 0.00 N ATOM 89 CA ARG A 22 -0.494 -9.339 2.416 1.00 0.00 C ATOM 90 C ARG A 22 -0.918 -10.286 1.396 1.00 0.00 C ATOM 91 O ARG A 22 -1.582 -11.274 1.664 1.00 0.00 O ATOM 0 H ARG A 22 0.008 -7.405 1.532 1.00 0.00 H new ATOM 92 N GLU A 23 -0.549 -9.960 0.251 1.00 0.00 N ATOM 93 CA GLU A 23 -0.846 -10.730 -0.944 1.00 0.00 C ATOM 94 C GLU A 23 -0.287 -12.124 -1.059 1.00 0.00 C ATOM 95 O GLU A 23 -0.953 -13.143 -1.187 1.00 0.00 O ATOM 0 H GLU A 23 -0.004 -9.118 0.065 1.00 0.00 H new ATOM 96 N ILE A 24 0.947 -11.902 -0.887 1.00 0.00 N ATOM 97 CA ILE A 24 1.945 -12.520 -0.039 1.00 0.00 C ATOM 98 C ILE A 24 1.642 -13.183 1.257 1.00 0.00 C ATOM 99 O ILE A 24 2.116 -14.294 1.495 1.00 0.00 O ATOM 0 H ILE A 24 1.382 -11.152 -1.424 1.00 0.00 H new ATOM 100 N GLU A 25 0.973 -12.579 2.156 1.00 0.00 N ATOM 101 CA GLU A 25 0.539 -13.392 3.363 1.00 0.00 C ATOM 102 C GLU A 25 -0.843 -14.056 3.306 1.00 0.00 C ATOM 103 O GLU A 25 -1.430 -14.515 4.287 1.00 0.00 O ATOM 0 H GLU A 25 0.698 -11.597 2.145 1.00 0.00 H new ATOM 104 N ARG A 26 -1.339 -13.913 2.116 1.00 0.00 N ATOM 105 CA ARG A 26 -2.686 -14.475 1.726 1.00 0.00 C ATOM 106 C ARG A 26 -2.523 -15.859 1.016 1.00 0.00 C ATOM 107 O ARG A 26 -2.987 -16.894 1.495 1.00 0.00 O ATOM 0 H ARG A 26 -0.863 -13.416 1.363 1.00 0.00 H new ATOM 108 N LEU A 27 -1.812 -15.829 -0.117 1.00 0.00 N ATOM 109 CA LEU A 27 -1.191 -17.006 -0.816 1.00 0.00 C ATOM 110 C LEU A 27 -0.369 -17.962 0.073 1.00 0.00 C ATOM 111 O LEU A 27 -0.437 -19.186 -0.061 1.00 0.00 O ATOM 0 H LEU A 27 -1.634 -14.954 -0.610 1.00 0.00 H new ATOM 112 N ALA A 28 0.354 -17.345 1.008 1.00 0.00 N ATOM 113 CA ALA A 28 0.852 -18.094 2.203 1.00 0.00 C ATOM 114 C ALA A 28 -0.300 -18.323 3.227 1.00 0.00 C ATOM 115 O ALA A 28 -0.736 -19.432 3.529 1.00 0.00 O ATOM 0 H ALA A 28 0.612 -16.358 0.981 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.839 -17.229 3.673 1.00 0.00 N TER 117 NH2 A 29