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 -33.307 13.227 2.592 1.00 0.00 N ATOM 2 CA GLY A 1 -32.961 14.548 1.995 1.00 0.00 C ATOM 3 C GLY A 1 -31.440 14.683 1.892 1.00 0.00 C ATOM 4 O GLY A 1 -30.813 14.110 1.024 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.341 13.137 2.661 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.933 12.466 1.991 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.889 13.155 3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -33.412 14.641 1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.367 15.353 2.608 1.00 0.00 H new ATOM 7 N VAL A 2 -30.843 15.446 2.766 1.00 0.00 N ATOM 8 CA VAL A 2 -29.363 15.635 2.721 1.00 0.00 C ATOM 9 C VAL A 2 -28.704 14.839 3.850 1.00 0.00 C ATOM 10 O VAL A 2 -27.771 15.290 4.484 1.00 0.00 O ATOM 0 H VAL A 2 -31.319 15.950 3.514 1.00 0.00 H new ATOM 13 N ILE A 3 -29.167 13.643 4.081 1.00 0.00 N ATOM 14 CA ILE A 3 -28.581 12.765 5.135 1.00 0.00 C ATOM 15 C ILE A 3 -27.699 11.685 4.491 1.00 0.00 C ATOM 16 O ILE A 3 -27.316 10.734 5.138 1.00 0.00 O ATOM 0 H ILE A 3 -29.946 13.226 3.571 1.00 0.00 H new ATOM 19 N ASP A 4 -27.352 11.845 3.234 1.00 0.00 N ATOM 20 CA ASP A 4 -26.472 10.847 2.542 1.00 0.00 C ATOM 21 C ASP A 4 -26.186 11.268 1.084 1.00 0.00 C ATOM 22 O ASP A 4 -25.157 10.926 0.535 1.00 0.00 O ATOM 0 H ASP A 4 -27.644 12.631 2.653 1.00 0.00 H new ATOM 25 N THR A 5 -27.057 12.038 0.468 1.00 0.00 N ATOM 26 CA THR A 5 -26.728 12.472 -0.918 1.00 0.00 C ATOM 27 C THR A 5 -25.424 13.266 -0.803 1.00 0.00 C ATOM 28 O THR A 5 -24.483 13.070 -1.538 1.00 0.00 O ATOM 0 H THR A 5 -27.943 12.370 0.850 1.00 0.00 H new ATOM 31 N SER A 6 -25.387 14.160 0.153 1.00 0.00 N ATOM 32 CA SER A 6 -24.201 15.024 0.442 1.00 0.00 C ATOM 33 C SER A 6 -22.938 14.229 0.779 1.00 0.00 C ATOM 34 O SER A 6 -21.837 14.694 0.558 1.00 0.00 O ATOM 0 H SER A 6 -26.175 14.334 0.777 1.00 0.00 H new ATOM 37 N ALA A 7 -23.071 13.065 1.350 1.00 0.00 N ATOM 38 CA ALA A 7 -21.835 12.320 1.724 1.00 0.00 C ATOM 39 C ALA A 7 -20.977 12.102 0.472 1.00 0.00 C ATOM 40 O ALA A 7 -19.773 12.193 0.518 1.00 0.00 O ATOM 0 H ALA A 7 -23.955 12.606 1.570 1.00 0.00 H new ATOM 43 N VAL A 8 -21.573 11.748 -0.627 1.00 0.00 N ATOM 44 CA VAL A 8 -20.740 11.453 -1.836 1.00 0.00 C ATOM 45 C VAL A 8 -19.854 12.652 -2.214 1.00 0.00 C ATOM 46 O VAL A 8 -18.719 12.467 -2.605 1.00 0.00 O ATOM 0 H VAL A 8 -22.581 11.649 -0.748 1.00 0.00 H new ATOM 49 N GLU A 9 -20.298 13.871 -2.050 1.00 0.00 N ATOM 50 CA GLU A 9 -19.414 15.043 -2.341 1.00 0.00 C ATOM 51 C GLU A 9 -18.222 15.106 -1.366 1.00 0.00 C ATOM 52 O GLU A 9 -17.155 15.587 -1.690 1.00 0.00 O ATOM 0 H GLU A 9 -21.236 14.108 -1.727 1.00 0.00 H new ATOM 55 N SER A 10 -18.449 14.689 -0.145 1.00 0.00 N ATOM 56 CA SER A 10 -17.343 14.821 0.854 1.00 0.00 C ATOM 57 C SER A 10 -16.130 14.046 0.331 1.00 0.00 C ATOM 58 O SER A 10 -15.009 14.483 0.454 1.00 0.00 O ATOM 0 H SER A 10 -19.318 14.278 0.195 1.00 0.00 H new ATOM 61 N ALA A 11 -16.343 12.890 -0.229 1.00 0.00 N ATOM 62 CA ALA A 11 -15.158 12.123 -0.720 1.00 0.00 C ATOM 63 C ALA A 11 -14.466 12.935 -1.827 1.00 0.00 C ATOM 64 O ALA A 11 -13.266 13.108 -1.831 1.00 0.00 O ATOM 0 H ALA A 11 -17.253 12.451 -0.367 1.00 0.00 H new ATOM 67 N ILE A 12 -15.233 13.436 -2.755 1.00 0.00 N ATOM 68 CA ILE A 12 -14.602 14.247 -3.845 1.00 0.00 C ATOM 69 C ILE A 12 -13.908 15.451 -3.189 1.00 0.00 C ATOM 70 O ILE A 12 -12.768 15.776 -3.462 1.00 0.00 O ATOM 0 H ILE A 12 -16.245 13.326 -2.811 1.00 0.00 H new ATOM 73 N THR A 13 -14.633 16.100 -2.323 1.00 0.00 N ATOM 74 CA THR A 13 -14.073 17.295 -1.613 1.00 0.00 C ATOM 75 C THR A 13 -12.806 16.871 -0.858 1.00 0.00 C ATOM 76 O THR A 13 -11.808 17.562 -0.826 1.00 0.00 O ATOM 0 H THR A 13 -15.592 15.858 -2.072 1.00 0.00 H new ATOM 79 N ASP A 14 -12.881 15.734 -0.232 1.00 0.00 N ATOM 80 CA ASP A 14 -11.722 15.228 0.564 1.00 0.00 C ATOM 81 C ASP A 14 -11.203 13.909 -0.008 1.00 0.00 C ATOM 82 O ASP A 14 -11.057 12.929 0.696 1.00 0.00 O ATOM 0 H ASP A 14 -13.700 15.125 -0.235 1.00 0.00 H new ATOM 85 N GLY A 15 -10.883 13.890 -1.270 1.00 0.00 N ATOM 86 CA GLY A 15 -10.332 12.634 -1.843 1.00 0.00 C ATOM 87 C GLY A 15 -8.982 12.363 -1.175 1.00 0.00 C ATOM 88 O GLY A 15 -8.723 11.285 -0.674 1.00 0.00 O ATOM 0 H GLY A 15 -10.976 14.672 -1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.017 11.804 -1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.211 12.728 -2.922 1.00 0.00 H new ATOM 92 N GLN A 16 -8.098 13.327 -1.223 1.00 0.00 N ATOM 93 CA GLN A 16 -6.725 13.143 -0.661 1.00 0.00 C ATOM 94 C GLN A 16 -6.305 14.340 0.221 1.00 0.00 C ATOM 95 O GLN A 16 -7.085 14.840 1.008 1.00 0.00 O ATOM 0 H GLN A 16 -8.271 14.245 -1.633 1.00 0.00 H new ATOM 98 N GLY A 17 -5.063 14.773 0.133 1.00 0.00 N ATOM 99 CA GLY A 17 -4.590 15.892 1.004 1.00 0.00 C ATOM 100 C GLY A 17 -3.558 15.399 2.045 1.00 0.00 C ATOM 101 O GLY A 17 -3.281 16.114 2.985 1.00 0.00 O ATOM 0 H GLY A 17 -4.362 14.397 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.143 16.671 0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.441 16.340 1.517 1.00 0.00 H new ATOM 105 N ASP A 18 -2.985 14.207 1.822 1.00 0.00 N ATOM 106 CA ASP A 18 -1.896 13.589 2.694 1.00 0.00 C ATOM 107 C ASP A 18 -2.459 12.355 3.438 1.00 0.00 C ATOM 108 O ASP A 18 -3.360 11.703 2.948 1.00 0.00 O ATOM 0 H ASP A 18 -3.245 13.616 1.033 1.00 0.00 H new ATOM 111 N MET A 19 -1.949 12.039 4.611 1.00 0.00 N ATOM 112 CA MET A 19 -2.429 10.871 5.406 1.00 0.00 C ATOM 113 C MET A 19 -2.757 9.630 4.542 1.00 0.00 C ATOM 114 O MET A 19 -1.866 8.944 4.083 1.00 0.00 O ATOM 0 H MET A 19 -1.197 12.564 5.057 1.00 0.00 H new ATOM 117 N LYS A 20 -4.012 9.342 4.300 1.00 0.00 N ATOM 118 CA LYS A 20 -4.378 8.172 3.456 1.00 0.00 C ATOM 119 C LYS A 20 -3.872 8.287 2.015 1.00 0.00 C ATOM 120 O LYS A 20 -3.557 7.300 1.380 1.00 0.00 O ATOM 0 H LYS A 20 -4.804 9.876 4.657 1.00 0.00 H new ATOM 123 N ALA A 21 -3.842 9.475 1.476 1.00 0.00 N ATOM 124 CA ALA A 21 -3.406 9.575 0.051 1.00 0.00 C ATOM 125 C ALA A 21 -1.912 9.291 -0.135 1.00 0.00 C ATOM 126 O ALA A 21 -1.539 8.343 -0.798 1.00 0.00 O ATOM 0 H ALA A 21 -4.090 10.351 1.937 1.00 0.00 H new ATOM 129 N ILE A 22 -1.043 10.061 0.471 1.00 0.00 N ATOM 130 CA ILE A 22 0.422 9.793 0.361 1.00 0.00 C ATOM 131 C ILE A 22 0.848 8.539 1.126 1.00 0.00 C ATOM 132 O ILE A 22 1.747 7.824 0.731 1.00 0.00 O ATOM 0 H ILE A 22 -1.289 10.870 1.042 1.00 0.00 H new ATOM 135 N GLY A 23 0.217 8.291 2.244 1.00 0.00 N ATOM 136 CA GLY A 23 0.583 7.116 3.080 1.00 0.00 C ATOM 137 C GLY A 23 0.404 5.805 2.328 1.00 0.00 C ATOM 138 O GLY A 23 1.174 4.880 2.486 1.00 0.00 O ATOM 0 H GLY A 23 -0.544 8.860 2.615 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.620 7.210 3.404 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.032 7.105 3.980 1.00 0.00 H new ATOM 142 N GLY A 24 -0.612 5.704 1.521 1.00 0.00 N ATOM 143 CA GLY A 24 -0.862 4.454 0.767 1.00 0.00 C ATOM 144 C GLY A 24 0.290 4.088 -0.165 1.00 0.00 C ATOM 145 O GLY A 24 0.605 2.927 -0.330 1.00 0.00 O ATOM 0 H GLY A 24 -1.289 6.448 1.351 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.029 3.638 1.470 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.776 4.563 0.183 1.00 0.00 H new ATOM 149 N TYR A 25 0.966 5.047 -0.737 1.00 0.00 N ATOM 150 CA TYR A 25 2.134 4.725 -1.599 1.00 0.00 C ATOM 151 C TYR A 25 3.298 4.156 -0.780 1.00 0.00 C ATOM 152 O TYR A 25 4.003 3.258 -1.196 1.00 0.00 O ATOM 0 H TYR A 25 0.758 6.041 -0.643 1.00 0.00 H new ATOM 155 N ILE A 26 3.508 4.723 0.385 1.00 0.00 N ATOM 156 CA ILE A 26 4.635 4.290 1.268 1.00 0.00 C ATOM 157 C ILE A 26 4.511 2.839 1.734 1.00 0.00 C ATOM 158 O ILE A 26 5.473 2.098 1.717 1.00 0.00 O ATOM 0 H ILE A 26 2.937 5.478 0.765 1.00 0.00 H new ATOM 161 N VAL A 27 3.342 2.407 2.121 1.00 0.00 N ATOM 162 CA VAL A 27 3.185 0.991 2.545 1.00 0.00 C ATOM 163 C VAL A 27 3.373 0.062 1.349 1.00 0.00 C ATOM 164 O VAL A 27 3.944 -1.006 1.443 1.00 0.00 O ATOM 0 H VAL A 27 2.494 2.972 2.161 1.00 0.00 H new ATOM 167 N GLY A 28 2.843 0.469 0.229 1.00 0.00 N ATOM 168 CA GLY A 28 2.923 -0.371 -0.994 1.00 0.00 C ATOM 169 C GLY A 28 4.374 -0.683 -1.361 1.00 0.00 C ATOM 170 O GLY A 28 4.684 -1.784 -1.772 1.00 0.00 O ATOM 0 H GLY A 28 2.354 1.356 0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.378 -1.301 -0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.439 0.144 -1.824 1.00 0.00 H new ATOM 174 N ALA A 29 5.276 0.254 -1.226 1.00 0.00 N ATOM 175 CA ALA A 29 6.698 -0.024 -1.576 1.00 0.00 C ATOM 176 C ALA A 29 7.324 -1.061 -0.645 1.00 0.00 C ATOM 177 O ALA A 29 8.164 -1.837 -1.045 1.00 0.00 O ATOM 0 H ALA A 29 5.088 1.198 -0.889 1.00 0.00 H new ATOM 180 N LEU A 30 6.938 -1.076 0.599 1.00 0.00 N ATOM 181 CA LEU A 30 7.532 -2.063 1.544 1.00 0.00 C ATOM 182 C LEU A 30 7.245 -3.507 1.110 1.00 0.00 C ATOM 183 O LEU A 30 8.077 -4.380 1.246 1.00 0.00 O ATOM 0 H LEU A 30 6.240 -0.451 1.002 1.00 0.00 H new ATOM 186 N VAL A 31 6.066 -3.769 0.607 1.00 0.00 N ATOM 187 CA VAL A 31 5.689 -5.149 0.178 1.00 0.00 C ATOM 188 C VAL A 31 6.503 -5.681 -1.009 1.00 0.00 C ATOM 189 O VAL A 31 6.830 -6.851 -1.061 1.00 0.00 O ATOM 0 H VAL A 31 5.335 -3.071 0.473 1.00 0.00 H new ATOM 192 N ILE A 32 6.837 -4.854 -1.962 1.00 0.00 N ATOM 193 CA ILE A 32 7.627 -5.401 -3.102 1.00 0.00 C ATOM 194 C ILE A 32 9.033 -5.781 -2.622 1.00 0.00 C ATOM 195 O ILE A 32 9.593 -6.770 -3.046 1.00 0.00 O ATOM 0 H ILE A 32 6.608 -3.861 -2.004 1.00 0.00 H new ATOM 198 N LEU A 33 9.618 -5.002 -1.750 1.00 0.00 N ATOM 199 CA LEU A 33 10.989 -5.318 -1.260 1.00 0.00 C ATOM 200 C LEU A 33 11.029 -6.687 -0.568 1.00 0.00 C ATOM 201 O LEU A 33 11.989 -7.421 -0.689 1.00 0.00 O ATOM 0 H LEU A 33 9.202 -4.158 -1.356 1.00 0.00 H new ATOM 204 N ALA A 34 10.000 -7.053 0.155 1.00 0.00 N ATOM 205 CA ALA A 34 10.020 -8.379 0.838 1.00 0.00 C ATOM 206 C ALA A 34 10.107 -9.495 -0.199 1.00 0.00 C ATOM 207 O ALA A 34 10.723 -10.519 0.022 1.00 0.00 O ATOM 0 H ALA A 34 9.157 -6.497 0.300 1.00 0.00 H new ATOM 210 N VAL A 35 9.480 -9.308 -1.323 1.00 0.00 N ATOM 211 CA VAL A 35 9.497 -10.351 -2.382 1.00 0.00 C ATOM 212 C VAL A 35 10.933 -10.647 -2.823 1.00 0.00 C ATOM 213 O VAL A 35 11.274 -11.779 -3.100 1.00 0.00 O ATOM 0 H VAL A 35 8.951 -8.468 -1.556 1.00 0.00 H new ATOM 216 N ALA A 36 11.786 -9.658 -2.895 1.00 0.00 N ATOM 217 CA ALA A 36 13.188 -9.930 -3.322 1.00 0.00 C ATOM 218 C ALA A 36 13.861 -10.900 -2.344 1.00 0.00 C ATOM 219 O ALA A 36 14.710 -11.681 -2.724 1.00 0.00 O ATOM 0 H ALA A 36 11.574 -8.684 -2.679 1.00 0.00 H new ATOM 222 N GLY A 37 13.542 -10.816 -1.079 1.00 0.00 N ATOM 223 CA GLY A 37 14.215 -11.679 -0.065 1.00 0.00 C ATOM 224 C GLY A 37 14.155 -13.152 -0.474 1.00 0.00 C ATOM 225 O GLY A 37 15.044 -13.916 -0.159 1.00 0.00 O ATOM 0 H GLY A 37 12.838 -10.181 -0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.254 -11.371 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.736 -11.547 0.905 1.00 0.00 H new ATOM 229 N LEU A 38 13.130 -13.571 -1.152 1.00 0.00 N ATOM 230 CA LEU A 38 13.038 -15.005 -1.552 1.00 0.00 C ATOM 231 C LEU A 38 14.301 -15.419 -2.321 1.00 0.00 C ATOM 232 O LEU A 38 14.735 -16.547 -2.242 1.00 0.00 O ATOM 0 H LEU A 38 12.349 -12.986 -1.449 1.00 0.00 H new ATOM 235 N ILE A 39 14.868 -14.537 -3.093 1.00 0.00 N ATOM 236 CA ILE A 39 16.082 -14.935 -3.885 1.00 0.00 C ATOM 237 C ILE A 39 17.137 -15.542 -2.935 1.00 0.00 C ATOM 238 O ILE A 39 17.738 -16.552 -3.245 1.00 0.00 O ATOM 0 H ILE A 39 14.557 -13.573 -3.215 1.00 0.00 H new ATOM 241 N TYR A 40 17.365 -14.958 -1.788 1.00 0.00 N ATOM 242 CA TYR A 40 18.375 -15.529 -0.833 1.00 0.00 C ATOM 243 C TYR A 40 17.976 -16.959 -0.432 1.00 0.00 C ATOM 244 O TYR A 40 18.815 -17.800 -0.179 1.00 0.00 O ATOM 0 H TYR A 40 16.898 -14.110 -1.466 1.00 0.00 H new ATOM 247 N SER A 41 16.700 -17.236 -0.390 1.00 0.00 N ATOM 248 CA SER A 41 16.160 -18.588 -0.031 1.00 0.00 C ATOM 249 C SER A 41 16.721 -19.695 -0.933 1.00 0.00 C ATOM 250 O SER A 41 16.755 -20.843 -0.548 1.00 0.00 O ATOM 0 H SER A 41 15.975 -16.550 -0.599 1.00 0.00 H new ATOM 253 N MET A 42 17.211 -19.374 -2.099 1.00 0.00 N ATOM 254 CA MET A 42 17.820 -20.441 -2.949 1.00 0.00 C ATOM 255 C MET A 42 18.942 -21.113 -2.140 1.00 0.00 C ATOM 256 O MET A 42 19.176 -22.302 -2.227 1.00 0.00 O ATOM 0 H MET A 42 17.218 -18.435 -2.497 1.00 0.00 H new ATOM 259 N LEU A 43 19.616 -20.331 -1.334 1.00 0.00 N ATOM 260 CA LEU A 43 20.724 -20.837 -0.462 1.00 0.00 C ATOM 261 C LEU A 43 20.212 -21.904 0.520 1.00 0.00 C ATOM 262 O LEU A 43 20.898 -22.859 0.825 1.00 0.00 O ATOM 0 H LEU A 43 19.439 -19.331 -1.241 1.00 0.00 H new ATOM 265 N ARG A 44 18.985 -21.788 0.953 1.00 0.00 N ATOM 266 CA ARG A 44 18.327 -22.798 1.843 1.00 0.00 C ATOM 267 C ARG A 44 18.232 -24.175 1.164 1.00 0.00 C ATOM 268 O ARG A 44 18.211 -25.201 1.812 1.00 0.00 O ATOM 0 H ARG A 44 18.383 -20.999 0.716 1.00 0.00 H new ATOM 271 N LYS A 45 18.186 -24.182 -0.147 1.00 0.00 N ATOM 272 CA LYS A 45 18.100 -25.463 -0.917 1.00 0.00 C ATOM 273 C LYS A 45 16.877 -26.299 -0.492 1.00 0.00 C ATOM 274 O LYS A 45 15.850 -26.259 -1.139 1.00 0.00 O ATOM 0 H LYS A 45 18.205 -23.341 -0.724 1.00 0.00 H new ATOM 277 N ALA A 46 16.961 -27.056 0.573 1.00 0.00 N ATOM 278 CA ALA A 46 15.786 -27.873 0.995 1.00 0.00 C ATOM 279 C ALA A 46 15.782 -28.054 2.514 1.00 0.00 C ATOM 0 H ALA A 46 17.788 -27.143 1.164 1.00 0.00 H new TER 282 ALA A 46