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 -8.221 18.668 2.718 1.00 0.00 N ATOM 2 CA GLY A 1 -7.813 18.843 1.308 1.00 0.00 C ATOM 3 C GLY A 1 -6.416 18.273 0.877 1.00 0.00 C ATOM 4 O GLY A 1 -6.269 17.096 0.484 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.160 19.090 2.862 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.258 17.654 2.945 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.532 19.137 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.573 18.379 0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.823 19.910 1.086 1.00 0.00 H new ATOM 5 N PRO A 2 -5.323 19.093 0.916 1.00 0.00 N ATOM 6 CA PRO A 2 -4.050 18.749 0.218 1.00 0.00 C ATOM 7 C PRO A 2 -2.657 18.585 0.903 1.00 0.00 C ATOM 8 O PRO A 2 -1.774 17.973 0.300 1.00 0.00 O ATOM 9 N THR A 3 -2.842 18.489 2.181 1.00 0.00 N ATOM 10 CA THR A 3 -2.551 17.296 2.921 1.00 0.00 C ATOM 11 C THR A 3 -3.313 16.147 2.296 1.00 0.00 C ATOM 12 O THR A 3 -2.649 15.174 2.340 1.00 0.00 O ATOM 0 H THR A 3 -3.206 19.251 2.753 1.00 0.00 H new ATOM 13 N ALA A 4 -4.675 16.074 2.350 1.00 0.00 N ATOM 14 CA ALA A 4 -5.474 14.725 2.420 1.00 0.00 C ATOM 15 C ALA A 4 -5.164 13.583 1.316 1.00 0.00 C ATOM 16 O ALA A 4 -5.559 12.422 1.220 1.00 0.00 O ATOM 0 H ALA A 4 -5.274 16.900 2.349 1.00 0.00 H new ATOM 17 N ARG A 5 -4.283 14.167 0.613 1.00 0.00 N ATOM 18 CA ARG A 5 -3.481 14.000 -0.562 1.00 0.00 C ATOM 19 C ARG A 5 -2.062 13.429 -0.534 1.00 0.00 C ATOM 20 O ARG A 5 -1.751 12.588 -1.360 1.00 0.00 O ATOM 0 H ARG A 5 -4.022 15.084 0.974 1.00 0.00 H new ATOM 21 N ILE A 6 -1.198 14.082 0.273 1.00 0.00 N ATOM 22 CA ILE A 6 -0.360 13.562 1.360 1.00 0.00 C ATOM 23 C ILE A 6 -1.094 12.577 2.102 1.00 0.00 C ATOM 24 O ILE A 6 -0.377 11.778 2.557 1.00 0.00 O ATOM 0 H ILE A 6 -1.061 15.087 0.163 1.00 0.00 H new ATOM 25 N PHE A 7 -2.344 12.525 2.275 1.00 0.00 N ATOM 26 CA PHE A 7 -2.859 11.439 3.266 1.00 0.00 C ATOM 27 C PHE A 7 -2.786 10.055 2.777 1.00 0.00 C ATOM 28 O PHE A 7 -1.883 9.298 2.713 1.00 0.00 O ATOM 0 H PHE A 7 -3.046 13.119 1.834 1.00 0.00 H new ATOM 29 N ALA A 8 -3.454 10.174 1.748 1.00 0.00 N ATOM 30 CA ALA A 8 -3.600 9.656 0.476 1.00 0.00 C ATOM 31 C ALA A 8 -2.154 9.400 0.109 1.00 0.00 C ATOM 32 O ALA A 8 -1.975 8.343 -0.423 1.00 0.00 O ATOM 0 H ALA A 8 -4.165 10.903 1.811 1.00 0.00 H new ATOM 33 N SER A 9 -1.150 10.304 0.248 1.00 0.00 N ATOM 34 CA SER A 9 0.251 9.806 -0.069 1.00 0.00 C ATOM 35 C SER A 9 1.320 9.423 0.855 1.00 0.00 C ATOM 36 O SER A 9 2.205 8.608 0.641 1.00 0.00 O ATOM 0 H SER A 9 -1.241 11.277 0.542 1.00 0.00 H new ATOM 37 N ILE A 10 0.929 9.700 1.989 1.00 0.00 N ATOM 38 CA ILE A 10 1.724 9.474 3.173 1.00 0.00 C ATOM 39 C ILE A 10 1.334 7.921 3.427 1.00 0.00 C ATOM 40 O ILE A 10 2.105 7.113 3.970 1.00 0.00 O ATOM 0 H ILE A 10 0.015 10.110 2.180 1.00 0.00 H new ATOM 41 N LEU A 11 0.041 7.700 3.359 1.00 0.00 N ATOM 42 CA LEU A 11 -0.771 6.602 3.942 1.00 0.00 C ATOM 43 C LEU A 11 -1.300 5.570 3.197 1.00 0.00 C ATOM 44 O LEU A 11 -1.559 4.491 3.689 1.00 0.00 O ATOM 0 H LEU A 11 -0.554 8.346 2.840 1.00 0.00 H new ATOM 45 N ALA A 12 -1.588 6.030 2.075 1.00 0.00 N ATOM 46 CA ALA A 12 -1.877 5.123 1.054 1.00 0.00 C ATOM 47 C ALA A 12 -0.606 4.437 0.457 1.00 0.00 C ATOM 48 O ALA A 12 -0.800 3.525 -0.319 1.00 0.00 O ATOM 0 H ALA A 12 -1.634 7.018 1.827 1.00 0.00 H new ATOM 49 N PRO A 13 0.572 5.057 0.586 1.00 0.00 N ATOM 50 CA PRO A 13 1.808 4.412 1.148 1.00 0.00 C ATOM 51 C PRO A 13 1.966 3.623 2.385 1.00 0.00 C ATOM 52 O PRO A 13 2.701 2.659 2.437 1.00 0.00 O ATOM 53 CB PRO A 13 2.544 5.695 1.183 1.00 0.00 C ATOM 54 CG PRO A 13 2.197 6.143 -0.221 1.00 0.00 C ATOM 55 CD PRO A 13 0.684 6.373 0.014 1.00 0.00 C ATOM 0 HA PRO A 13 2.063 3.520 0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.183 6.377 1.953 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.615 5.572 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.725 7.047 -0.525 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.403 5.384 -0.976 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.445 7.190 0.694 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.098 6.530 -0.892 1.00 0.00 H new ATOM 56 N GLY A 14 1.126 3.951 3.235 1.00 0.00 N ATOM 57 CA GLY A 14 0.819 2.962 4.380 1.00 0.00 C ATOM 58 C GLY A 14 0.155 1.554 4.135 1.00 0.00 C ATOM 59 O GLY A 14 0.052 0.618 4.922 1.00 0.00 O ATOM 0 H GLY A 14 0.607 4.829 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.764 2.775 4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.175 3.491 5.083 1.00 0.00 H new ATOM 60 N VAL A 15 -0.415 1.692 2.995 1.00 0.00 N ATOM 61 CA VAL A 15 -1.500 0.973 2.318 1.00 0.00 C ATOM 62 C VAL A 15 -1.008 0.167 1.202 1.00 0.00 C ATOM 63 O VAL A 15 -0.902 -1.025 1.189 1.00 0.00 O ATOM 0 H VAL A 15 -0.088 2.443 2.386 1.00 0.00 H new ATOM 64 N ALA A 16 -0.597 0.889 0.243 1.00 0.00 N ATOM 65 CA ALA A 16 0.516 0.428 -0.638 1.00 0.00 C ATOM 66 C ALA A 16 1.542 -0.545 -0.109 1.00 0.00 C ATOM 67 O ALA A 16 2.003 -1.481 -0.768 1.00 0.00 O ATOM 0 H ALA A 16 -0.979 1.805 0.007 1.00 0.00 H new ATOM 68 N ALA A 17 1.710 -0.298 1.191 1.00 0.00 N ATOM 69 CA ALA A 17 2.427 -1.179 2.117 1.00 0.00 C ATOM 70 C ALA A 17 1.766 -2.314 2.885 1.00 0.00 C ATOM 71 O ALA A 17 2.298 -3.423 2.926 1.00 0.00 O ATOM 0 H ALA A 17 1.343 0.540 1.641 1.00 0.00 H new ATOM 72 N ALA A 18 0.592 -2.061 3.387 1.00 0.00 N ATOM 73 CA ALA A 18 -0.450 -3.145 3.535 1.00 0.00 C ATOM 74 C ALA A 18 -0.513 -4.181 2.331 1.00 0.00 C ATOM 75 O ALA A 18 -0.284 -5.395 2.452 1.00 0.00 O ATOM 0 H ALA A 18 0.294 -1.140 3.709 1.00 0.00 H new ATOM 76 N GLN A 19 -0.772 -3.634 1.133 1.00 0.00 N ATOM 77 CA GLN A 19 -1.603 -4.265 0.096 1.00 0.00 C ATOM 78 C GLN A 19 -0.768 -5.361 -0.593 1.00 0.00 C ATOM 79 O GLN A 19 -1.131 -6.537 -0.586 1.00 0.00 O ATOM 0 H GLN A 19 -0.403 -2.725 0.853 1.00 0.00 H new ATOM 80 N ALA A 20 0.382 -4.900 -1.111 1.00 0.00 N ATOM 81 CA ALA A 20 1.538 -5.675 -1.441 1.00 0.00 C ATOM 82 C ALA A 20 1.947 -6.782 -0.387 1.00 0.00 C ATOM 83 O ALA A 20 2.231 -7.934 -0.717 1.00 0.00 O ATOM 0 H ALA A 20 0.514 -3.909 -1.315 1.00 0.00 H new ATOM 84 N LEU A 21 1.965 -6.471 0.919 1.00 0.00 N ATOM 85 CA LEU A 21 2.424 -7.441 1.949 1.00 0.00 C ATOM 86 C LEU A 21 1.365 -8.373 2.657 1.00 0.00 C ATOM 87 O LEU A 21 1.707 -9.234 3.469 1.00 0.00 O ATOM 0 H LEU A 21 1.672 -5.568 1.293 1.00 0.00 H new ATOM 88 N ARG A 22 0.105 -8.319 2.319 1.00 0.00 N ATOM 89 CA ARG A 22 -0.797 -9.557 2.616 1.00 0.00 C ATOM 90 C ARG A 22 -1.283 -10.488 1.587 1.00 0.00 C ATOM 91 O ARG A 22 -1.695 -11.609 1.843 1.00 0.00 O ATOM 0 H ARG A 22 -0.356 -7.528 1.870 1.00 0.00 H new ATOM 92 N GLU A 23 -1.139 -9.966 0.479 1.00 0.00 N ATOM 93 CA GLU A 23 -1.045 -10.618 -0.789 1.00 0.00 C ATOM 94 C GLU A 23 -0.328 -11.911 -0.870 1.00 0.00 C ATOM 95 O GLU A 23 -0.788 -12.955 -0.476 1.00 0.00 O ATOM 0 H GLU A 23 -1.072 -8.953 0.384 1.00 0.00 H new ATOM 96 N ILE A 24 0.836 -11.581 -0.686 1.00 0.00 N ATOM 97 CA ILE A 24 1.907 -12.308 -0.095 1.00 0.00 C ATOM 98 C ILE A 24 1.722 -13.240 1.036 1.00 0.00 C ATOM 99 O ILE A 24 2.238 -14.361 0.949 1.00 0.00 O ATOM 0 H ILE A 24 1.151 -10.656 -0.978 1.00 0.00 H new ATOM 100 N GLU A 25 0.956 -12.857 2.004 1.00 0.00 N ATOM 101 CA GLU A 25 0.594 -13.855 3.057 1.00 0.00 C ATOM 102 C GLU A 25 -0.711 -14.675 2.879 1.00 0.00 C ATOM 103 O GLU A 25 -1.166 -15.441 3.733 1.00 0.00 O ATOM 0 H GLU A 25 0.567 -11.921 2.121 1.00 0.00 H new ATOM 104 N ARG A 26 -1.293 -14.372 1.765 1.00 0.00 N ATOM 105 CA ARG A 26 -2.541 -15.061 1.248 1.00 0.00 C ATOM 106 C ARG A 26 -2.234 -16.329 0.302 1.00 0.00 C ATOM 107 O ARG A 26 -2.966 -17.318 0.267 1.00 0.00 O ATOM 0 H ARG A 26 -0.951 -13.638 1.145 1.00 0.00 H new ATOM 108 N LEU A 27 -1.118 -16.230 -0.439 1.00 0.00 N ATOM 109 CA LEU A 27 -0.479 -17.170 -1.431 1.00 0.00 C ATOM 110 C LEU A 27 0.643 -18.000 -0.759 1.00 0.00 C ATOM 111 O LEU A 27 0.625 -19.230 -0.840 1.00 0.00 O ATOM 0 H LEU A 27 -0.554 -15.384 -0.360 1.00 0.00 H new ATOM 112 N ALA A 28 1.561 -17.325 -0.017 1.00 0.00 N ATOM 113 CA ALA A 28 2.023 -17.959 1.260 1.00 0.00 C ATOM 114 C ALA A 28 0.999 -17.800 2.443 1.00 0.00 C ATOM 115 O ALA A 28 1.321 -17.871 3.629 1.00 0.00 O ATOM 0 H ALA A 28 1.970 -16.420 -0.247 1.00 0.00 H new HETATM 116 N NH2 A 29 -0.260 -17.582 2.122 1.00 0.00 N TER 117 NH2 A 29