USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 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 -32.237 11.224 -0.573 1.00 0.00 N ATOM 2 CA GLY A 1 -31.980 12.637 -0.176 1.00 0.00 C ATOM 3 C GLY A 1 -31.261 12.672 1.175 1.00 0.00 C ATOM 4 O GLY A 1 -31.769 13.201 2.144 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.725 11.205 -1.491 1.00 0.00 H new ATOM 0 H2 GLY A 1 -31.333 10.715 -0.651 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.832 10.764 0.145 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.374 13.133 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.921 13.184 -0.112 1.00 0.00 H new ATOM 7 N VAL A 2 -30.077 12.126 1.241 1.00 0.00 N ATOM 8 CA VAL A 2 -29.312 12.139 2.525 1.00 0.00 C ATOM 9 C VAL A 2 -27.940 11.488 2.328 1.00 0.00 C ATOM 10 O VAL A 2 -26.936 11.975 2.810 1.00 0.00 O ATOM 0 H VAL A 2 -29.604 11.670 0.461 1.00 0.00 H new ATOM 13 N ILE A 3 -27.884 10.417 1.586 1.00 0.00 N ATOM 14 CA ILE A 3 -26.585 9.740 1.302 1.00 0.00 C ATOM 15 C ILE A 3 -26.099 10.107 -0.109 1.00 0.00 C ATOM 16 O ILE A 3 -25.121 9.570 -0.592 1.00 0.00 O ATOM 0 H ILE A 3 -28.697 9.974 1.157 1.00 0.00 H new ATOM 19 N ASP A 4 -26.771 11.009 -0.781 1.00 0.00 N ATOM 20 CA ASP A 4 -26.325 11.377 -2.150 1.00 0.00 C ATOM 21 C ASP A 4 -25.067 12.251 -2.114 1.00 0.00 C ATOM 22 O ASP A 4 -23.969 11.790 -2.356 1.00 0.00 O ATOM 0 H ASP A 4 -27.599 11.499 -0.442 1.00 0.00 H new ATOM 25 N THR A 5 -25.215 13.490 -1.727 1.00 0.00 N ATOM 26 CA THR A 5 -24.067 14.427 -1.553 1.00 0.00 C ATOM 27 C THR A 5 -23.189 14.069 -0.340 1.00 0.00 C ATOM 28 O THR A 5 -22.003 14.330 -0.298 1.00 0.00 O ATOM 0 H THR A 5 -26.122 13.906 -1.516 1.00 0.00 H new ATOM 31 N SER A 6 -23.832 13.571 0.687 1.00 0.00 N ATOM 32 CA SER A 6 -23.079 13.312 1.952 1.00 0.00 C ATOM 33 C SER A 6 -21.916 12.336 1.748 1.00 0.00 C ATOM 34 O SER A 6 -20.811 12.600 2.181 1.00 0.00 O ATOM 0 H SER A 6 -24.825 13.337 0.706 1.00 0.00 H new ATOM 37 N ALA A 7 -22.137 11.193 1.160 1.00 0.00 N ATOM 38 CA ALA A 7 -20.977 10.257 1.060 1.00 0.00 C ATOM 39 C ALA A 7 -19.885 10.876 0.189 1.00 0.00 C ATOM 40 O ALA A 7 -18.722 10.883 0.542 1.00 0.00 O ATOM 0 H ALA A 7 -23.021 10.875 0.762 1.00 0.00 H new ATOM 43 N VAL A 8 -20.248 11.364 -0.959 1.00 0.00 N ATOM 44 CA VAL A 8 -19.172 11.929 -1.815 1.00 0.00 C ATOM 45 C VAL A 8 -18.605 13.201 -1.154 1.00 0.00 C ATOM 46 O VAL A 8 -17.408 13.375 -1.073 1.00 0.00 O ATOM 0 H VAL A 8 -21.197 11.398 -1.331 1.00 0.00 H new ATOM 49 N GLU A 9 -19.435 14.108 -0.709 1.00 0.00 N ATOM 50 CA GLU A 9 -18.844 15.341 -0.115 1.00 0.00 C ATOM 51 C GLU A 9 -17.990 14.970 1.105 1.00 0.00 C ATOM 52 O GLU A 9 -16.879 15.429 1.260 1.00 0.00 O ATOM 0 H GLU A 9 -20.453 14.055 -0.728 1.00 0.00 H new ATOM 55 N SER A 10 -18.512 14.154 1.975 1.00 0.00 N ATOM 56 CA SER A 10 -17.693 13.809 3.176 1.00 0.00 C ATOM 57 C SER A 10 -16.388 13.158 2.705 1.00 0.00 C ATOM 58 O SER A 10 -15.312 13.470 3.173 1.00 0.00 O ATOM 0 H SER A 10 -19.435 13.723 1.916 1.00 0.00 H new ATOM 61 N ALA A 11 -16.501 12.221 1.808 1.00 0.00 N ATOM 62 CA ALA A 11 -15.261 11.524 1.351 1.00 0.00 C ATOM 63 C ALA A 11 -14.333 12.516 0.633 1.00 0.00 C ATOM 64 O ALA A 11 -13.163 12.606 0.929 1.00 0.00 O ATOM 0 H ALA A 11 -17.373 11.911 1.378 1.00 0.00 H new ATOM 67 N ILE A 12 -14.851 13.267 -0.297 1.00 0.00 N ATOM 68 CA ILE A 12 -13.955 14.251 -0.984 1.00 0.00 C ATOM 69 C ILE A 12 -13.457 15.300 0.024 1.00 0.00 C ATOM 70 O ILE A 12 -12.280 15.585 0.126 1.00 0.00 O ATOM 0 H ILE A 12 -15.822 13.250 -0.607 1.00 0.00 H new ATOM 73 N THR A 13 -14.372 15.881 0.753 1.00 0.00 N ATOM 74 CA THR A 13 -13.970 16.928 1.748 1.00 0.00 C ATOM 75 C THR A 13 -13.011 16.318 2.774 1.00 0.00 C ATOM 76 O THR A 13 -12.023 16.907 3.164 1.00 0.00 O ATOM 0 H THR A 13 -15.371 15.682 0.707 1.00 0.00 H new ATOM 79 N ASP A 14 -13.345 15.150 3.230 1.00 0.00 N ATOM 80 CA ASP A 14 -12.508 14.480 4.266 1.00 0.00 C ATOM 81 C ASP A 14 -11.911 13.176 3.740 1.00 0.00 C ATOM 82 O ASP A 14 -11.945 12.161 4.408 1.00 0.00 O ATOM 0 H ASP A 14 -14.166 14.624 2.931 1.00 0.00 H new ATOM 85 N GLY A 15 -11.322 13.197 2.577 1.00 0.00 N ATOM 86 CA GLY A 15 -10.694 11.936 2.095 1.00 0.00 C ATOM 87 C GLY A 15 -9.603 11.597 3.105 1.00 0.00 C ATOM 88 O GLY A 15 -9.555 10.522 3.665 1.00 0.00 O ATOM 0 H GLY A 15 -11.249 14.004 1.957 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.429 11.134 2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.275 12.065 1.097 1.00 0.00 H new ATOM 92 N GLN A 16 -8.738 12.547 3.337 1.00 0.00 N ATOM 93 CA GLN A 16 -7.597 12.411 4.310 1.00 0.00 C ATOM 94 C GLN A 16 -6.811 13.761 4.375 1.00 0.00 C ATOM 95 O GLN A 16 -6.117 14.043 5.331 1.00 0.00 O ATOM 0 H GLN A 16 -8.772 13.455 2.874 1.00 0.00 H new ATOM 98 N GLY A 17 -6.926 14.583 3.344 1.00 0.00 N ATOM 99 CA GLY A 17 -6.206 15.890 3.315 1.00 0.00 C ATOM 100 C GLY A 17 -4.846 15.761 2.627 1.00 0.00 C ATOM 101 O GLY A 17 -3.926 16.460 2.987 1.00 0.00 O ATOM 0 H GLY A 17 -7.496 14.393 2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.812 16.630 2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.068 16.254 4.333 1.00 0.00 H new ATOM 105 N ASP A 18 -4.758 14.876 1.640 1.00 0.00 N ATOM 106 CA ASP A 18 -3.511 14.612 0.815 1.00 0.00 C ATOM 107 C ASP A 18 -2.715 13.446 1.393 1.00 0.00 C ATOM 108 O ASP A 18 -1.953 12.810 0.690 1.00 0.00 O ATOM 0 H ASP A 18 -5.548 14.294 1.360 1.00 0.00 H new ATOM 111 N MET A 19 -2.855 13.169 2.660 1.00 0.00 N ATOM 112 CA MET A 19 -2.062 12.048 3.241 1.00 0.00 C ATOM 113 C MET A 19 -2.327 10.775 2.429 1.00 0.00 C ATOM 114 O MET A 19 -1.420 10.032 2.110 1.00 0.00 O ATOM 0 H MET A 19 -3.472 13.659 3.308 1.00 0.00 H new ATOM 117 N LYS A 20 -3.547 10.566 2.018 1.00 0.00 N ATOM 118 CA LYS A 20 -3.872 9.405 1.141 1.00 0.00 C ATOM 119 C LYS A 20 -3.135 9.495 -0.199 1.00 0.00 C ATOM 120 O LYS A 20 -2.768 8.500 -0.795 1.00 0.00 O ATOM 0 H LYS A 20 -4.343 11.158 2.255 1.00 0.00 H new ATOM 123 N ALA A 21 -2.973 10.697 -0.697 1.00 0.00 N ATOM 124 CA ALA A 21 -2.317 10.828 -2.030 1.00 0.00 C ATOM 125 C ALA A 21 -0.830 10.471 -1.981 1.00 0.00 C ATOM 126 O ALA A 21 -0.399 9.535 -2.623 1.00 0.00 O ATOM 0 H ALA A 21 -3.258 11.569 -0.251 1.00 0.00 H new ATOM 129 N ILE A 22 -0.040 11.159 -1.196 1.00 0.00 N ATOM 130 CA ILE A 22 1.404 10.808 -1.076 1.00 0.00 C ATOM 131 C ILE A 22 1.607 9.491 -0.326 1.00 0.00 C ATOM 132 O ILE A 22 2.515 8.729 -0.592 1.00 0.00 O ATOM 0 H ILE A 22 -0.337 11.954 -0.630 1.00 0.00 H new ATOM 135 N GLY A 23 0.759 9.255 0.639 1.00 0.00 N ATOM 136 CA GLY A 23 0.859 8.028 1.474 1.00 0.00 C ATOM 137 C GLY A 23 0.724 6.761 0.640 1.00 0.00 C ATOM 138 O GLY A 23 1.366 5.763 0.906 1.00 0.00 O ATOM 0 H GLY A 23 -0.013 9.874 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.817 8.020 1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.082 8.044 2.238 1.00 0.00 H new ATOM 142 N GLY A 24 -0.111 6.775 -0.358 1.00 0.00 N ATOM 143 CA GLY A 24 -0.309 5.573 -1.203 1.00 0.00 C ATOM 144 C GLY A 24 0.969 5.118 -1.901 1.00 0.00 C ATOM 145 O GLY A 24 1.199 3.935 -2.052 1.00 0.00 O ATOM 0 H GLY A 24 -0.673 7.583 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.688 4.759 -0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.071 5.785 -1.953 1.00 0.00 H new ATOM 149 N TYR A 25 1.839 6.015 -2.290 1.00 0.00 N ATOM 150 CA TYR A 25 3.116 5.578 -2.918 1.00 0.00 C ATOM 151 C TYR A 25 4.038 4.913 -1.898 1.00 0.00 C ATOM 152 O TYR A 25 4.773 3.994 -2.203 1.00 0.00 O ATOM 0 H TYR A 25 1.719 7.024 -2.200 1.00 0.00 H new ATOM 155 N ILE A 26 4.017 5.408 -0.688 1.00 0.00 N ATOM 156 CA ILE A 26 4.905 4.858 0.376 1.00 0.00 C ATOM 157 C ILE A 26 4.586 3.401 0.698 1.00 0.00 C ATOM 158 O ILE A 26 5.476 2.585 0.842 1.00 0.00 O ATOM 0 H ILE A 26 3.417 6.177 -0.390 1.00 0.00 H new ATOM 161 N VAL A 27 3.333 3.047 0.779 1.00 0.00 N ATOM 162 CA VAL A 27 2.989 1.628 1.048 1.00 0.00 C ATOM 163 C VAL A 27 3.382 0.761 -0.144 1.00 0.00 C ATOM 164 O VAL A 27 3.839 -0.356 -0.007 1.00 0.00 O ATOM 0 H VAL A 27 2.538 3.677 0.671 1.00 0.00 H new ATOM 167 N GLY A 28 3.157 1.278 -1.324 1.00 0.00 N ATOM 168 CA GLY A 28 3.457 0.505 -2.555 1.00 0.00 C ATOM 169 C GLY A 28 4.920 0.076 -2.597 1.00 0.00 C ATOM 170 O GLY A 28 5.228 -1.016 -3.014 1.00 0.00 O ATOM 0 H GLY A 28 2.775 2.210 -1.484 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.816 -0.376 -2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.228 1.110 -3.432 1.00 0.00 H new ATOM 174 N ALA A 29 5.837 0.906 -2.182 1.00 0.00 N ATOM 175 CA ALA A 29 7.273 0.506 -2.217 1.00 0.00 C ATOM 176 C ALA A 29 7.591 -0.633 -1.239 1.00 0.00 C ATOM 177 O ALA A 29 8.447 -1.456 -1.495 1.00 0.00 O ATOM 0 H ALA A 29 5.655 1.842 -1.821 1.00 0.00 H new ATOM 180 N LEU A 30 6.934 -0.675 -0.108 1.00 0.00 N ATOM 181 CA LEU A 30 7.235 -1.749 0.886 1.00 0.00 C ATOM 182 C LEU A 30 6.988 -3.149 0.322 1.00 0.00 C ATOM 183 O LEU A 30 7.726 -4.074 0.599 1.00 0.00 O ATOM 0 H LEU A 30 6.206 -0.016 0.169 1.00 0.00 H new ATOM 186 N VAL A 31 5.948 -3.327 -0.443 1.00 0.00 N ATOM 187 CA VAL A 31 5.657 -4.681 -0.986 1.00 0.00 C ATOM 188 C VAL A 31 6.690 -5.113 -2.034 1.00 0.00 C ATOM 189 O VAL A 31 7.022 -6.277 -2.129 1.00 0.00 O ATOM 0 H VAL A 31 5.290 -2.597 -0.714 1.00 0.00 H new ATOM 192 N ILE A 32 7.234 -4.202 -2.801 1.00 0.00 N ATOM 193 CA ILE A 32 8.265 -4.631 -3.786 1.00 0.00 C ATOM 194 C ILE A 32 9.465 -5.210 -3.036 1.00 0.00 C ATOM 195 O ILE A 32 10.006 -6.235 -3.388 1.00 0.00 O ATOM 0 H ILE A 32 7.015 -3.206 -2.788 1.00 0.00 H new ATOM 198 N LEU A 33 9.894 -4.529 -2.004 1.00 0.00 N ATOM 199 CA LEU A 33 11.072 -4.993 -1.216 1.00 0.00 C ATOM 200 C LEU A 33 10.849 -6.381 -0.610 1.00 0.00 C ATOM 201 O LEU A 33 11.763 -7.178 -0.534 1.00 0.00 O ATOM 0 H LEU A 33 9.472 -3.662 -1.672 1.00 0.00 H new ATOM 204 N ALA A 34 9.658 -6.687 -0.170 1.00 0.00 N ATOM 205 CA ALA A 34 9.427 -8.032 0.430 1.00 0.00 C ATOM 206 C ALA A 34 9.708 -9.111 -0.615 1.00 0.00 C ATOM 207 O ALA A 34 10.180 -10.187 -0.307 1.00 0.00 O ATOM 0 H ALA A 34 8.845 -6.072 -0.199 1.00 0.00 H new ATOM 210 N VAL A 35 9.403 -8.828 -1.848 1.00 0.00 N ATOM 211 CA VAL A 35 9.624 -9.824 -2.934 1.00 0.00 C ATOM 212 C VAL A 35 11.104 -10.218 -3.028 1.00 0.00 C ATOM 213 O VAL A 35 11.420 -11.358 -3.306 1.00 0.00 O ATOM 0 H VAL A 35 9.006 -7.940 -2.155 1.00 0.00 H new ATOM 216 N ALA A 36 12.023 -9.307 -2.816 1.00 0.00 N ATOM 217 CA ALA A 36 13.466 -9.683 -2.918 1.00 0.00 C ATOM 218 C ALA A 36 13.807 -10.782 -1.903 1.00 0.00 C ATOM 219 O ALA A 36 14.658 -11.613 -2.144 1.00 0.00 O ATOM 0 H ALA A 36 11.839 -8.332 -2.580 1.00 0.00 H new ATOM 222 N GLY A 37 13.203 -10.755 -0.745 1.00 0.00 N ATOM 223 CA GLY A 37 13.540 -11.751 0.316 1.00 0.00 C ATOM 224 C GLY A 37 13.463 -13.179 -0.224 1.00 0.00 C ATOM 225 O GLY A 37 14.189 -14.044 0.229 1.00 0.00 O ATOM 0 H GLY A 37 12.484 -10.080 -0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.543 -11.556 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.854 -11.639 1.155 1.00 0.00 H new ATOM 229 N LEU A 38 12.606 -13.460 -1.164 1.00 0.00 N ATOM 230 CA LEU A 38 12.512 -14.854 -1.689 1.00 0.00 C ATOM 231 C LEU A 38 13.892 -15.337 -2.157 1.00 0.00 C ATOM 232 O LEU A 38 14.206 -16.501 -2.050 1.00 0.00 O ATOM 0 H LEU A 38 11.968 -12.789 -1.592 1.00 0.00 H new ATOM 235 N ILE A 39 14.694 -14.469 -2.709 1.00 0.00 N ATOM 236 CA ILE A 39 16.031 -14.939 -3.202 1.00 0.00 C ATOM 237 C ILE A 39 16.741 -15.659 -2.039 1.00 0.00 C ATOM 238 O ILE A 39 17.313 -16.717 -2.217 1.00 0.00 O ATOM 0 H ILE A 39 14.494 -13.477 -2.841 1.00 0.00 H new ATOM 241 N TYR A 40 16.689 -15.112 -0.854 1.00 0.00 N ATOM 242 CA TYR A 40 17.329 -15.765 0.335 1.00 0.00 C ATOM 243 C TYR A 40 16.775 -17.191 0.513 1.00 0.00 C ATOM 244 O TYR A 40 17.479 -18.099 0.907 1.00 0.00 O ATOM 0 H TYR A 40 16.224 -14.227 -0.652 1.00 0.00 H new ATOM 247 N SER A 41 15.516 -17.383 0.221 1.00 0.00 N ATOM 248 CA SER A 41 14.834 -18.715 0.341 1.00 0.00 C ATOM 249 C SER A 41 15.553 -19.807 -0.458 1.00 0.00 C ATOM 250 O SER A 41 15.444 -20.973 -0.145 1.00 0.00 O ATOM 0 H SER A 41 14.902 -16.639 -0.111 1.00 0.00 H new ATOM 253 N MET A 42 16.325 -19.460 -1.449 1.00 0.00 N ATOM 254 CA MET A 42 17.077 -20.516 -2.186 1.00 0.00 C ATOM 255 C MET A 42 17.953 -21.272 -1.174 1.00 0.00 C ATOM 256 O MET A 42 18.160 -22.466 -1.268 1.00 0.00 O ATOM 0 H MET A 42 16.468 -18.505 -1.778 1.00 0.00 H new ATOM 259 N LEU A 43 18.445 -20.560 -0.192 1.00 0.00 N ATOM 260 CA LEU A 43 19.299 -21.157 0.886 1.00 0.00 C ATOM 261 C LEU A 43 18.530 -22.231 1.669 1.00 0.00 C ATOM 262 O LEU A 43 19.085 -23.229 2.079 1.00 0.00 O ATOM 0 H LEU A 43 18.286 -19.558 -0.088 1.00 0.00 H new ATOM 265 N ARG A 44 17.242 -22.064 1.812 1.00 0.00 N ATOM 266 CA ARG A 44 16.359 -23.072 2.480 1.00 0.00 C ATOM 267 C ARG A 44 16.385 -24.415 1.733 1.00 0.00 C ATOM 268 O ARG A 44 16.197 -25.464 2.312 1.00 0.00 O ATOM 0 H ARG A 44 16.745 -21.237 1.480 1.00 0.00 H new ATOM 271 N LYS A 45 16.638 -24.368 0.446 1.00 0.00 N ATOM 272 CA LYS A 45 16.701 -25.613 -0.379 1.00 0.00 C ATOM 273 C LYS A 45 15.407 -26.437 -0.261 1.00 0.00 C ATOM 274 O LYS A 45 14.535 -26.339 -1.101 1.00 0.00 O ATOM 0 H LYS A 45 16.806 -23.506 -0.073 1.00 0.00 H new ATOM 277 N ALA A 46 15.261 -27.245 0.755 1.00 0.00 N ATOM 278 CA ALA A 46 14.011 -28.053 0.881 1.00 0.00 C ATOM 279 C ALA A 46 13.044 -27.387 1.865 1.00 0.00 C ATOM 0 H ALA A 46 15.946 -27.381 1.498 1.00 0.00 H new TER 282 ALA A 46