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 -8.839 17.500 3.396 1.00 0.00 N ATOM 2 CA GLY A 1 -8.426 17.604 1.968 1.00 0.00 C ATOM 3 C GLY A 1 -6.897 17.629 1.671 1.00 0.00 C ATOM 4 O GLY A 1 -6.289 16.707 1.071 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.877 17.493 3.458 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.462 16.620 3.803 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.466 18.314 3.925 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.862 16.763 1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.866 18.511 1.554 1.00 0.00 H new ATOM 5 N PRO A 2 -6.163 18.728 1.967 1.00 0.00 N ATOM 6 CA PRO A 2 -4.785 18.788 1.521 1.00 0.00 C ATOM 7 C PRO A 2 -3.856 17.871 2.060 1.00 0.00 C ATOM 8 O PRO A 2 -2.874 17.804 1.374 1.00 0.00 O ATOM 9 N THR A 3 -3.596 17.649 3.277 1.00 0.00 N ATOM 10 CA THR A 3 -3.165 16.288 3.646 1.00 0.00 C ATOM 11 C THR A 3 -4.285 15.466 4.139 1.00 0.00 C ATOM 12 O THR A 3 -3.923 14.437 4.604 1.00 0.00 O ATOM 0 H THR A 3 -3.656 18.327 4.037 1.00 0.00 H new ATOM 13 N ALA A 4 -5.238 15.394 3.268 1.00 0.00 N ATOM 14 CA ALA A 4 -5.526 14.070 2.573 1.00 0.00 C ATOM 15 C ALA A 4 -4.619 13.544 1.461 1.00 0.00 C ATOM 16 O ALA A 4 -4.829 12.427 1.011 1.00 0.00 O ATOM 0 H ALA A 4 -5.838 16.171 2.992 1.00 0.00 H new ATOM 17 N ARG A 5 -3.811 14.466 1.006 1.00 0.00 N ATOM 18 CA ARG A 5 -3.162 14.521 -0.336 1.00 0.00 C ATOM 19 C ARG A 5 -1.729 14.042 -0.567 1.00 0.00 C ATOM 20 O ARG A 5 -1.387 13.239 -1.424 1.00 0.00 O ATOM 0 H ARG A 5 -3.553 15.267 1.582 1.00 0.00 H new ATOM 21 N ILE A 6 -0.944 14.681 0.253 1.00 0.00 N ATOM 22 CA ILE A 6 0.067 14.135 1.101 1.00 0.00 C ATOM 23 C ILE A 6 -0.342 12.896 1.657 1.00 0.00 C ATOM 24 O ILE A 6 0.501 12.045 1.585 1.00 0.00 O ATOM 0 H ILE A 6 -1.005 15.694 0.350 1.00 0.00 H new ATOM 25 N PHE A 7 -1.468 12.845 2.321 1.00 0.00 N ATOM 26 CA PHE A 7 -1.934 11.564 3.056 1.00 0.00 C ATOM 27 C PHE A 7 -1.788 10.516 2.303 1.00 0.00 C ATOM 28 O PHE A 7 -0.743 10.047 2.235 1.00 0.00 O ATOM 0 H PHE A 7 -2.112 13.631 2.403 1.00 0.00 H new ATOM 29 N ALA A 8 -2.551 10.673 1.296 1.00 0.00 N ATOM 30 CA ALA A 8 -2.814 10.137 0.015 1.00 0.00 C ATOM 31 C ALA A 8 -1.477 9.742 -0.501 1.00 0.00 C ATOM 32 O ALA A 8 -1.372 8.642 -1.006 1.00 0.00 O ATOM 0 H ALA A 8 -3.219 11.436 1.404 1.00 0.00 H new ATOM 33 N SER A 9 -0.492 10.652 -0.416 1.00 0.00 N ATOM 34 CA SER A 9 0.946 10.182 -0.701 1.00 0.00 C ATOM 35 C SER A 9 1.992 9.384 0.081 1.00 0.00 C ATOM 36 O SER A 9 2.550 8.331 -0.203 1.00 0.00 O ATOM 0 H SER A 9 -0.606 11.637 -0.178 1.00 0.00 H new ATOM 37 N ILE A 10 1.458 9.437 1.159 1.00 0.00 N ATOM 38 CA ILE A 10 2.040 9.214 2.457 1.00 0.00 C ATOM 39 C ILE A 10 1.445 7.718 2.754 1.00 0.00 C ATOM 40 O ILE A 10 2.058 6.817 3.331 1.00 0.00 O ATOM 0 H ILE A 10 0.466 9.664 1.234 1.00 0.00 H new ATOM 41 N LEU A 11 0.171 7.648 2.460 1.00 0.00 N ATOM 42 CA LEU A 11 -0.963 6.910 2.977 1.00 0.00 C ATOM 43 C LEU A 11 -1.312 5.708 2.357 1.00 0.00 C ATOM 44 O LEU A 11 -1.475 4.714 3.023 1.00 0.00 O ATOM 0 H LEU A 11 -0.158 8.231 1.691 1.00 0.00 H new ATOM 45 N ALA A 12 -1.499 6.031 1.151 1.00 0.00 N ATOM 46 CA ALA A 12 -1.846 5.132 0.141 1.00 0.00 C ATOM 47 C ALA A 12 -0.614 4.439 -0.519 1.00 0.00 C ATOM 48 O ALA A 12 -0.847 3.596 -1.378 1.00 0.00 O ATOM 0 H ALA A 12 -1.409 6.991 0.819 1.00 0.00 H new ATOM 49 N PRO A 13 0.616 4.933 -0.273 1.00 0.00 N ATOM 50 CA PRO A 13 1.784 4.229 0.398 1.00 0.00 C ATOM 51 C PRO A 13 1.905 3.574 1.714 1.00 0.00 C ATOM 52 O PRO A 13 2.672 2.638 1.883 1.00 0.00 O ATOM 53 CB PRO A 13 2.670 5.437 0.323 1.00 0.00 C ATOM 54 CG PRO A 13 2.329 5.854 -1.084 1.00 0.00 C ATOM 55 CD PRO A 13 0.857 6.230 -0.780 1.00 0.00 C ATOM 0 HA PRO A 13 1.897 3.254 -0.076 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.420 6.196 1.065 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.726 5.200 0.453 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.926 6.691 -1.447 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.431 5.050 -1.813 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.732 7.034 -0.055 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.264 6.495 -1.655 1.00 0.00 H new ATOM 56 N GLY A 14 1.114 4.088 2.516 1.00 0.00 N ATOM 57 CA GLY A 14 0.787 3.361 3.859 1.00 0.00 C ATOM 58 C GLY A 14 -0.215 2.124 3.964 1.00 0.00 C ATOM 59 O GLY A 14 -0.394 1.312 4.871 1.00 0.00 O ATOM 0 H GLY A 14 0.637 4.978 2.375 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.740 3.021 4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.406 4.124 4.537 1.00 0.00 H new ATOM 60 N VAL A 15 -0.672 2.044 2.773 1.00 0.00 N ATOM 61 CA VAL A 15 -1.599 1.231 1.996 1.00 0.00 C ATOM 62 C VAL A 15 -1.033 0.270 1.041 1.00 0.00 C ATOM 63 O VAL A 15 -0.996 -0.924 1.153 1.00 0.00 O ATOM 0 H VAL A 15 -0.306 2.744 2.128 1.00 0.00 H new ATOM 64 N ALA A 16 -0.643 0.806 -0.035 1.00 0.00 N ATOM 65 CA ALA A 16 0.449 0.220 -0.872 1.00 0.00 C ATOM 66 C ALA A 16 1.537 -0.587 -0.166 1.00 0.00 C ATOM 67 O ALA A 16 1.966 -1.655 -0.601 1.00 0.00 O ATOM 0 H ALA A 16 -1.038 1.668 -0.411 1.00 0.00 H new ATOM 68 N ALA A 17 1.705 -0.111 1.069 1.00 0.00 N ATOM 69 CA ALA A 17 2.144 -0.935 2.195 1.00 0.00 C ATOM 70 C ALA A 17 1.402 -2.246 2.549 1.00 0.00 C ATOM 71 O ALA A 17 1.835 -3.325 2.147 1.00 0.00 O ATOM 0 H ALA A 17 1.539 0.864 1.317 1.00 0.00 H new ATOM 72 N ALA A 18 0.264 -2.070 3.192 1.00 0.00 N ATOM 73 CA ALA A 18 -0.767 -3.112 3.467 1.00 0.00 C ATOM 74 C ALA A 18 -0.951 -4.228 2.376 1.00 0.00 C ATOM 75 O ALA A 18 -0.720 -5.429 2.572 1.00 0.00 O ATOM 0 H ALA A 18 -0.002 -1.159 3.565 1.00 0.00 H new ATOM 76 N GLN A 19 -1.271 -3.750 1.171 1.00 0.00 N ATOM 77 CA GLN A 19 -1.800 -4.572 0.079 1.00 0.00 C ATOM 78 C GLN A 19 -0.799 -5.639 -0.439 1.00 0.00 C ATOM 79 O GLN A 19 -1.137 -6.776 -0.757 1.00 0.00 O ATOM 0 H GLN A 19 -1.168 -2.766 0.922 1.00 0.00 H new ATOM 80 N ALA A 20 0.434 -5.163 -0.531 1.00 0.00 N ATOM 81 CA ALA A 20 1.612 -5.809 -0.989 1.00 0.00 C ATOM 82 C ALA A 20 2.344 -6.693 0.100 1.00 0.00 C ATOM 83 O ALA A 20 2.895 -7.770 -0.175 1.00 0.00 O ATOM 0 H ALA A 20 0.633 -4.203 -0.249 1.00 0.00 H new ATOM 84 N LEU A 21 2.214 -6.367 1.405 1.00 0.00 N ATOM 85 CA LEU A 21 2.472 -7.414 2.455 1.00 0.00 C ATOM 86 C LEU A 21 1.326 -8.412 2.872 1.00 0.00 C ATOM 87 O LEU A 21 1.456 -9.275 3.737 1.00 0.00 O ATOM 0 H LEU A 21 1.949 -5.447 1.757 1.00 0.00 H new ATOM 88 N ARG A 22 0.250 -8.285 2.202 1.00 0.00 N ATOM 89 CA ARG A 22 -0.976 -9.225 2.298 1.00 0.00 C ATOM 90 C ARG A 22 -1.329 -10.286 1.272 1.00 0.00 C ATOM 91 O ARG A 22 -2.042 -11.268 1.422 1.00 0.00 O ATOM 0 H ARG A 22 0.115 -7.529 1.531 1.00 0.00 H new ATOM 92 N GLU A 23 -0.835 -9.845 0.203 1.00 0.00 N ATOM 93 CA GLU A 23 -0.310 -10.550 -0.919 1.00 0.00 C ATOM 94 C GLU A 23 0.420 -11.794 -0.696 1.00 0.00 C ATOM 95 O GLU A 23 -0.148 -12.847 -0.546 1.00 0.00 O ATOM 0 H GLU A 23 -0.771 -8.838 0.054 1.00 0.00 H new ATOM 96 N ILE A 24 1.457 -11.453 -0.110 1.00 0.00 N ATOM 97 CA ILE A 24 2.195 -12.212 0.872 1.00 0.00 C ATOM 98 C ILE A 24 1.532 -13.129 1.856 1.00 0.00 C ATOM 99 O ILE A 24 1.988 -14.265 2.028 1.00 0.00 O ATOM 0 H ILE A 24 1.892 -10.549 -0.293 1.00 0.00 H new ATOM 100 N GLU A 25 0.458 -12.709 2.397 1.00 0.00 N ATOM 101 CA GLU A 25 -0.417 -13.598 3.238 1.00 0.00 C ATOM 102 C GLU A 25 -1.612 -14.332 2.623 1.00 0.00 C ATOM 103 O GLU A 25 -2.438 -14.997 3.252 1.00 0.00 O ATOM 0 H GLU A 25 0.114 -11.753 2.303 1.00 0.00 H new ATOM 104 N ARG A 26 -1.632 -14.089 1.368 1.00 0.00 N ATOM 105 CA ARG A 26 -2.517 -14.813 0.382 1.00 0.00 C ATOM 106 C ARG A 26 -1.833 -16.114 -0.272 1.00 0.00 C ATOM 107 O ARG A 26 -2.490 -17.059 -0.706 1.00 0.00 O ATOM 0 H ARG A 26 -1.043 -13.378 0.935 1.00 0.00 H new ATOM 108 N LEU A 27 -0.489 -16.088 -0.307 1.00 0.00 N ATOM 109 CA LEU A 27 0.509 -17.054 -0.892 1.00 0.00 C ATOM 110 C LEU A 27 1.037 -18.003 0.202 1.00 0.00 C ATOM 111 O LEU A 27 0.815 -19.215 0.194 1.00 0.00 O ATOM 0 H LEU A 27 0.001 -15.302 0.121 1.00 0.00 H new ATOM 112 N ALA A 28 1.633 -17.334 1.212 1.00 0.00 N ATOM 113 CA ALA A 28 1.430 -17.811 2.617 1.00 0.00 C ATOM 114 C ALA A 28 0.016 -17.473 3.215 1.00 0.00 C ATOM 115 O ALA A 28 -0.202 -17.385 4.423 1.00 0.00 O ATOM 0 H ALA A 28 2.226 -16.511 1.106 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.969 -17.272 2.365 1.00 0.00 N TER 117 NH2 A 29