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 -32.945 14.585 2.812 1.00 0.00 N ATOM 2 CA GLY A 1 -31.981 13.601 3.381 1.00 0.00 C ATOM 3 C GLY A 1 -30.581 13.881 2.833 1.00 0.00 C ATOM 4 O GLY A 1 -30.168 13.315 1.841 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.897 14.394 3.185 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.656 15.548 3.078 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.956 14.501 1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.977 13.668 4.469 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.287 12.587 3.125 1.00 0.00 H new ATOM 7 N VAL A 2 -29.859 14.774 3.452 1.00 0.00 N ATOM 8 CA VAL A 2 -28.497 15.133 2.961 1.00 0.00 C ATOM 9 C VAL A 2 -27.430 14.591 3.916 1.00 0.00 C ATOM 10 O VAL A 2 -26.321 15.084 3.972 1.00 0.00 O ATOM 0 H VAL A 2 -30.158 15.277 4.288 1.00 0.00 H new ATOM 13 N ILE A 3 -27.755 13.558 4.643 1.00 0.00 N ATOM 14 CA ILE A 3 -26.790 12.920 5.583 1.00 0.00 C ATOM 15 C ILE A 3 -26.172 11.695 4.907 1.00 0.00 C ATOM 16 O ILE A 3 -25.719 10.781 5.564 1.00 0.00 O ATOM 0 H ILE A 3 -28.675 13.118 4.624 1.00 0.00 H new ATOM 19 N ASP A 4 -26.119 11.688 3.601 1.00 0.00 N ATOM 20 CA ASP A 4 -25.504 10.540 2.880 1.00 0.00 C ATOM 21 C ASP A 4 -25.378 10.834 1.368 1.00 0.00 C ATOM 22 O ASP A 4 -24.413 10.442 0.743 1.00 0.00 O ATOM 0 H ASP A 4 -26.477 12.432 3.002 1.00 0.00 H new ATOM 25 N THR A 5 -26.305 11.557 0.783 1.00 0.00 N ATOM 26 CA THR A 5 -26.111 11.869 -0.664 1.00 0.00 C ATOM 27 C THR A 5 -24.825 12.701 -0.753 1.00 0.00 C ATOM 28 O THR A 5 -23.952 12.441 -1.548 1.00 0.00 O ATOM 0 H THR A 5 -27.148 11.928 1.221 1.00 0.00 H new ATOM 31 N SER A 6 -24.722 13.701 0.092 1.00 0.00 N ATOM 32 CA SER A 6 -23.534 14.613 0.167 1.00 0.00 C ATOM 33 C SER A 6 -22.225 13.896 0.504 1.00 0.00 C ATOM 34 O SER A 6 -21.155 14.332 0.127 1.00 0.00 O ATOM 0 H SER A 6 -25.452 13.932 0.766 1.00 0.00 H new ATOM 37 N ALA A 7 -22.289 12.830 1.249 1.00 0.00 N ATOM 38 CA ALA A 7 -21.013 12.160 1.631 1.00 0.00 C ATOM 39 C ALA A 7 -20.256 11.730 0.373 1.00 0.00 C ATOM 40 O ALA A 7 -19.049 11.851 0.298 1.00 0.00 O ATOM 0 H ALA A 7 -23.144 12.401 1.603 1.00 0.00 H new ATOM 43 N VAL A 8 -20.933 11.167 -0.586 1.00 0.00 N ATOM 44 CA VAL A 8 -20.203 10.665 -1.789 1.00 0.00 C ATOM 45 C VAL A 8 -19.483 11.792 -2.554 1.00 0.00 C ATOM 46 O VAL A 8 -18.377 11.594 -3.014 1.00 0.00 O ATOM 0 H VAL A 8 -21.944 11.032 -0.594 1.00 0.00 H new ATOM 49 N GLU A 9 -20.017 12.987 -2.633 1.00 0.00 N ATOM 50 CA GLU A 9 -19.248 14.094 -3.291 1.00 0.00 C ATOM 51 C GLU A 9 -18.025 14.474 -2.436 1.00 0.00 C ATOM 52 O GLU A 9 -16.982 14.864 -2.924 1.00 0.00 O ATOM 0 H GLU A 9 -20.938 13.243 -2.277 1.00 0.00 H new ATOM 55 N SER A 10 -18.214 14.409 -1.141 1.00 0.00 N ATOM 56 CA SER A 10 -17.115 14.824 -0.221 1.00 0.00 C ATOM 57 C SER A 10 -15.865 13.987 -0.498 1.00 0.00 C ATOM 58 O SER A 10 -14.775 14.498 -0.572 1.00 0.00 O ATOM 0 H SER A 10 -19.070 14.091 -0.688 1.00 0.00 H new ATOM 61 N ALA A 11 -16.014 12.701 -0.606 1.00 0.00 N ATOM 62 CA ALA A 11 -14.792 11.873 -0.837 1.00 0.00 C ATOM 63 C ALA A 11 -14.156 12.248 -2.184 1.00 0.00 C ATOM 64 O ALA A 11 -12.965 12.463 -2.286 1.00 0.00 O ATOM 0 H ALA A 11 -16.897 12.194 -0.548 1.00 0.00 H new ATOM 67 N ILE A 12 -14.952 12.325 -3.210 1.00 0.00 N ATOM 68 CA ILE A 12 -14.356 12.690 -4.532 1.00 0.00 C ATOM 69 C ILE A 12 -13.760 14.106 -4.438 1.00 0.00 C ATOM 70 O ILE A 12 -12.627 14.355 -4.805 1.00 0.00 O ATOM 0 H ILE A 12 -15.958 12.158 -3.200 1.00 0.00 H new ATOM 73 N THR A 13 -14.548 15.026 -3.949 1.00 0.00 N ATOM 74 CA THR A 13 -14.053 16.435 -3.832 1.00 0.00 C ATOM 75 C THR A 13 -12.842 16.484 -2.890 1.00 0.00 C ATOM 76 O THR A 13 -11.840 17.121 -3.157 1.00 0.00 O ATOM 0 H THR A 13 -15.503 14.869 -3.628 1.00 0.00 H new ATOM 79 N ASP A 14 -12.961 15.808 -1.785 1.00 0.00 N ATOM 80 CA ASP A 14 -11.838 15.803 -0.800 1.00 0.00 C ATOM 81 C ASP A 14 -10.801 14.730 -1.132 1.00 0.00 C ATOM 82 O ASP A 14 -10.693 13.741 -0.434 1.00 0.00 O ATOM 0 H ASP A 14 -13.780 15.261 -1.518 1.00 0.00 H new ATOM 85 N GLY A 15 -10.016 14.905 -2.155 1.00 0.00 N ATOM 86 CA GLY A 15 -8.994 13.858 -2.430 1.00 0.00 C ATOM 87 C GLY A 15 -8.044 13.802 -1.230 1.00 0.00 C ATOM 88 O GLY A 15 -7.633 12.749 -0.782 1.00 0.00 O ATOM 0 H GLY A 15 -10.033 15.699 -2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.471 12.890 -2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.444 14.092 -3.342 1.00 0.00 H new ATOM 92 N GLN A 16 -7.604 14.954 -0.800 1.00 0.00 N ATOM 93 CA GLN A 16 -6.566 14.985 0.273 1.00 0.00 C ATOM 94 C GLN A 16 -7.100 14.561 1.645 1.00 0.00 C ATOM 95 O GLN A 16 -7.832 15.264 2.313 1.00 0.00 O ATOM 0 H GLN A 16 -7.913 15.865 -1.139 1.00 0.00 H new ATOM 98 N GLY A 17 -6.667 13.399 2.055 1.00 0.00 N ATOM 99 CA GLY A 17 -7.040 12.841 3.384 1.00 0.00 C ATOM 100 C GLY A 17 -5.979 13.241 4.417 1.00 0.00 C ATOM 101 O GLY A 17 -5.031 13.937 4.111 1.00 0.00 O ATOM 0 H GLY A 17 -6.052 12.798 1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.018 13.215 3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.117 11.755 3.327 1.00 0.00 H new ATOM 105 N ASP A 18 -6.091 12.743 5.616 1.00 0.00 N ATOM 106 CA ASP A 18 -5.034 13.042 6.625 1.00 0.00 C ATOM 107 C ASP A 18 -3.846 12.120 6.329 1.00 0.00 C ATOM 108 O ASP A 18 -3.771 11.014 6.825 1.00 0.00 O ATOM 0 H ASP A 18 -6.856 12.151 5.939 1.00 0.00 H new ATOM 111 N MET A 19 -2.944 12.552 5.477 1.00 0.00 N ATOM 112 CA MET A 19 -1.761 11.706 5.073 1.00 0.00 C ATOM 113 C MET A 19 -2.169 10.339 4.450 1.00 0.00 C ATOM 114 O MET A 19 -1.330 9.618 3.948 1.00 0.00 O ATOM 0 H MET A 19 -2.974 13.470 5.034 1.00 0.00 H new ATOM 117 N LYS A 20 -3.433 10.000 4.428 1.00 0.00 N ATOM 118 CA LYS A 20 -3.880 8.727 3.794 1.00 0.00 C ATOM 119 C LYS A 20 -3.559 8.685 2.295 1.00 0.00 C ATOM 120 O LYS A 20 -3.286 7.643 1.735 1.00 0.00 O ATOM 0 H LYS A 20 -4.184 10.562 4.829 1.00 0.00 H new ATOM 123 N ALA A 21 -3.653 9.814 1.637 1.00 0.00 N ATOM 124 CA ALA A 21 -3.407 9.791 0.163 1.00 0.00 C ATOM 125 C ALA A 21 -1.937 9.522 -0.177 1.00 0.00 C ATOM 126 O ALA A 21 -1.621 8.539 -0.817 1.00 0.00 O ATOM 0 H ALA A 21 -3.882 10.723 2.040 1.00 0.00 H new ATOM 129 N ILE A 22 -1.021 10.347 0.264 1.00 0.00 N ATOM 130 CA ILE A 22 0.423 10.089 -0.016 1.00 0.00 C ATOM 131 C ILE A 22 0.949 8.881 0.760 1.00 0.00 C ATOM 132 O ILE A 22 1.797 8.140 0.303 1.00 0.00 O ATOM 0 H ILE A 22 -1.212 11.189 0.807 1.00 0.00 H new ATOM 135 N GLY A 23 0.454 8.709 1.954 1.00 0.00 N ATOM 136 CA GLY A 23 0.911 7.589 2.821 1.00 0.00 C ATOM 137 C GLY A 23 0.646 6.231 2.182 1.00 0.00 C ATOM 138 O GLY A 23 1.419 5.304 2.333 1.00 0.00 O ATOM 0 H GLY A 23 -0.259 9.307 2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.978 7.695 3.019 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.401 7.643 3.783 1.00 0.00 H new ATOM 142 N GLY A 24 -0.445 6.090 1.486 1.00 0.00 N ATOM 143 CA GLY A 24 -0.786 4.794 0.844 1.00 0.00 C ATOM 144 C GLY A 24 0.251 4.342 -0.182 1.00 0.00 C ATOM 145 O GLY A 24 0.530 3.166 -0.301 1.00 0.00 O ATOM 0 H GLY A 24 -1.127 6.833 1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.884 4.029 1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.757 4.881 0.356 1.00 0.00 H new ATOM 149 N TYR A 25 0.872 5.247 -0.890 1.00 0.00 N ATOM 150 CA TYR A 25 1.934 4.850 -1.855 1.00 0.00 C ATOM 151 C TYR A 25 3.171 4.313 -1.132 1.00 0.00 C ATOM 152 O TYR A 25 3.820 3.379 -1.563 1.00 0.00 O ATOM 0 H TYR A 25 0.687 6.249 -0.840 1.00 0.00 H new ATOM 155 N ILE A 26 3.508 4.950 -0.038 1.00 0.00 N ATOM 156 CA ILE A 26 4.715 4.562 0.747 1.00 0.00 C ATOM 157 C ILE A 26 4.628 3.147 1.320 1.00 0.00 C ATOM 158 O ILE A 26 5.577 2.392 1.257 1.00 0.00 O ATOM 0 H ILE A 26 2.986 5.736 0.349 1.00 0.00 H new ATOM 161 N VAL A 27 3.500 2.757 1.851 1.00 0.00 N ATOM 162 CA VAL A 27 3.377 1.373 2.385 1.00 0.00 C ATOM 163 C VAL A 27 3.435 0.358 1.248 1.00 0.00 C ATOM 164 O VAL A 27 4.002 -0.711 1.363 1.00 0.00 O ATOM 0 H VAL A 27 2.664 3.334 1.937 1.00 0.00 H new ATOM 167 N GLY A 28 2.803 0.691 0.155 1.00 0.00 N ATOM 168 CA GLY A 28 2.756 -0.239 -1.003 1.00 0.00 C ATOM 169 C GLY A 28 4.163 -0.598 -1.482 1.00 0.00 C ATOM 170 O GLY A 28 4.423 -1.729 -1.839 1.00 0.00 O ATOM 0 H GLY A 28 2.314 1.575 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.222 -1.147 -0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.197 0.220 -1.819 1.00 0.00 H new ATOM 174 N ALA A 29 5.080 0.335 -1.507 1.00 0.00 N ATOM 175 CA ALA A 29 6.459 0.016 -1.972 1.00 0.00 C ATOM 176 C ALA A 29 7.178 -0.954 -1.033 1.00 0.00 C ATOM 177 O ALA A 29 7.967 -1.771 -1.464 1.00 0.00 O ATOM 0 H ALA A 29 4.931 1.304 -1.225 1.00 0.00 H new ATOM 180 N LEU A 30 6.927 -0.870 0.246 1.00 0.00 N ATOM 181 CA LEU A 30 7.621 -1.794 1.185 1.00 0.00 C ATOM 182 C LEU A 30 7.266 -3.247 0.881 1.00 0.00 C ATOM 183 O LEU A 30 8.097 -4.128 0.981 1.00 0.00 O ATOM 0 H LEU A 30 6.279 -0.210 0.676 1.00 0.00 H new ATOM 186 N VAL A 31 6.045 -3.512 0.505 1.00 0.00 N ATOM 187 CA VAL A 31 5.636 -4.906 0.188 1.00 0.00 C ATOM 188 C VAL A 31 6.364 -5.456 -1.040 1.00 0.00 C ATOM 189 O VAL A 31 6.732 -6.612 -1.082 1.00 0.00 O ATOM 0 H VAL A 31 5.308 -2.814 0.403 1.00 0.00 H new ATOM 192 N ILE A 32 6.598 -4.639 -2.035 1.00 0.00 N ATOM 193 CA ILE A 32 7.328 -5.151 -3.227 1.00 0.00 C ATOM 194 C ILE A 32 8.734 -5.596 -2.824 1.00 0.00 C ATOM 195 O ILE A 32 9.215 -6.632 -3.231 1.00 0.00 O ATOM 0 H ILE A 32 6.320 -3.658 -2.073 1.00 0.00 H new ATOM 198 N LEU A 33 9.407 -4.790 -2.047 1.00 0.00 N ATOM 199 CA LEU A 33 10.799 -5.126 -1.630 1.00 0.00 C ATOM 200 C LEU A 33 10.865 -6.425 -0.826 1.00 0.00 C ATOM 201 O LEU A 33 11.812 -7.177 -0.946 1.00 0.00 O ATOM 0 H LEU A 33 9.050 -3.908 -1.681 1.00 0.00 H new ATOM 204 N ALA A 34 9.889 -6.718 -0.011 1.00 0.00 N ATOM 205 CA ALA A 34 9.952 -7.985 0.767 1.00 0.00 C ATOM 206 C ALA A 34 9.957 -9.172 -0.197 1.00 0.00 C ATOM 207 O ALA A 34 10.578 -10.187 0.046 1.00 0.00 O ATOM 0 H ALA A 34 9.062 -6.143 0.148 1.00 0.00 H new ATOM 210 N VAL A 35 9.250 -9.049 -1.285 1.00 0.00 N ATOM 211 CA VAL A 35 9.181 -10.159 -2.275 1.00 0.00 C ATOM 212 C VAL A 35 10.571 -10.505 -2.816 1.00 0.00 C ATOM 213 O VAL A 35 10.872 -11.658 -3.054 1.00 0.00 O ATOM 0 H VAL A 35 8.712 -8.219 -1.533 1.00 0.00 H new ATOM 216 N ALA A 36 11.430 -9.538 -3.025 1.00 0.00 N ATOM 217 CA ALA A 36 12.786 -9.860 -3.558 1.00 0.00 C ATOM 218 C ALA A 36 13.534 -10.785 -2.591 1.00 0.00 C ATOM 219 O ALA A 36 14.337 -11.602 -2.999 1.00 0.00 O ATOM 0 H ALA A 36 11.252 -8.549 -2.851 1.00 0.00 H new ATOM 222 N GLY A 37 13.333 -10.617 -1.311 1.00 0.00 N ATOM 223 CA GLY A 37 14.079 -11.428 -0.307 1.00 0.00 C ATOM 224 C GLY A 37 13.958 -12.924 -0.602 1.00 0.00 C ATOM 225 O GLY A 37 14.853 -13.690 -0.302 1.00 0.00 O ATOM 0 H GLY A 37 12.676 -9.945 -0.915 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.130 -11.138 -0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.694 -11.219 0.691 1.00 0.00 H new ATOM 229 N LEU A 38 12.871 -13.366 -1.156 1.00 0.00 N ATOM 230 CA LEU A 38 12.727 -14.827 -1.425 1.00 0.00 C ATOM 231 C LEU A 38 13.901 -15.328 -2.283 1.00 0.00 C ATOM 232 O LEU A 38 14.313 -16.457 -2.166 1.00 0.00 O ATOM 0 H LEU A 38 12.078 -12.788 -1.435 1.00 0.00 H new ATOM 235 N ILE A 39 14.415 -14.521 -3.167 1.00 0.00 N ATOM 236 CA ILE A 39 15.536 -15.016 -4.038 1.00 0.00 C ATOM 237 C ILE A 39 16.657 -15.591 -3.145 1.00 0.00 C ATOM 238 O ILE A 39 17.204 -16.637 -3.434 1.00 0.00 O ATOM 0 H ILE A 39 14.121 -13.558 -3.329 1.00 0.00 H new ATOM 241 N TYR A 40 16.992 -14.944 -2.062 1.00 0.00 N ATOM 242 CA TYR A 40 18.065 -15.484 -1.156 1.00 0.00 C ATOM 243 C TYR A 40 17.663 -16.875 -0.631 1.00 0.00 C ATOM 244 O TYR A 40 18.499 -17.722 -0.387 1.00 0.00 O ATOM 0 H TYR A 40 16.573 -14.064 -1.759 1.00 0.00 H new ATOM 247 N SER A 41 16.389 -17.109 -0.471 1.00 0.00 N ATOM 248 CA SER A 41 15.833 -18.417 0.019 1.00 0.00 C ATOM 249 C SER A 41 16.288 -19.606 -0.836 1.00 0.00 C ATOM 250 O SER A 41 16.326 -20.721 -0.369 1.00 0.00 O ATOM 0 H SER A 41 15.670 -16.413 -0.669 1.00 0.00 H new ATOM 253 N MET A 42 16.674 -19.388 -2.062 1.00 0.00 N ATOM 254 CA MET A 42 17.171 -20.537 -2.879 1.00 0.00 C ATOM 255 C MET A 42 18.354 -21.175 -2.133 1.00 0.00 C ATOM 256 O MET A 42 18.556 -22.372 -2.151 1.00 0.00 O ATOM 0 H MET A 42 16.669 -18.482 -2.530 1.00 0.00 H new ATOM 259 N LEU A 43 19.115 -20.354 -1.460 1.00 0.00 N ATOM 260 CA LEU A 43 20.292 -20.823 -0.664 1.00 0.00 C ATOM 261 C LEU A 43 19.858 -21.804 0.438 1.00 0.00 C ATOM 262 O LEU A 43 20.558 -22.748 0.745 1.00 0.00 O ATOM 0 H LEU A 43 18.966 -19.345 -1.427 1.00 0.00 H new ATOM 265 N ARG A 44 18.677 -21.632 0.973 1.00 0.00 N ATOM 266 CA ARG A 44 18.089 -22.563 1.993 1.00 0.00 C ATOM 267 C ARG A 44 17.904 -23.980 1.425 1.00 0.00 C ATOM 268 O ARG A 44 17.927 -24.957 2.145 1.00 0.00 O ATOM 0 H ARG A 44 18.067 -20.850 0.735 1.00 0.00 H new ATOM 271 N LYS A 45 17.736 -24.078 0.129 1.00 0.00 N ATOM 272 CA LYS A 45 17.559 -25.407 -0.536 1.00 0.00 C ATOM 273 C LYS A 45 16.406 -26.210 0.101 1.00 0.00 C ATOM 274 O LYS A 45 15.292 -26.173 -0.383 1.00 0.00 O ATOM 0 H LYS A 45 17.714 -23.280 -0.506 1.00 0.00 H new ATOM 277 N ALA A 46 16.641 -26.934 1.166 1.00 0.00 N ATOM 278 CA ALA A 46 15.531 -27.716 1.789 1.00 0.00 C ATOM 279 C ALA A 46 15.342 -27.306 3.253 1.00 0.00 C ATOM 0 H ALA A 46 17.547 -27.017 1.628 1.00 0.00 H new TER 282 ALA A 46