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 -38.013 14.713 3.243 1.00 0.00 N ATOM 2 CA GLY A 1 -38.301 13.856 2.060 1.00 0.00 C ATOM 3 C GLY A 1 -37.155 12.867 1.857 1.00 0.00 C ATOM 4 O GLY A 1 -37.104 11.825 2.479 1.00 0.00 O ATOM 0 H1 GLY A 1 -38.793 15.387 3.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 -37.917 14.116 4.089 1.00 0.00 H new ATOM 0 H3 GLY A 1 -37.128 15.236 3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -39.238 13.318 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -38.424 14.474 1.171 1.00 0.00 H new ATOM 7 N VAL A 2 -36.196 13.214 1.042 1.00 0.00 N ATOM 8 CA VAL A 2 -35.014 12.325 0.869 1.00 0.00 C ATOM 9 C VAL A 2 -33.741 13.153 1.054 1.00 0.00 C ATOM 10 O VAL A 2 -33.578 14.171 0.412 1.00 0.00 O ATOM 0 H VAL A 2 -36.180 14.072 0.491 1.00 0.00 H new ATOM 13 N ILE A 3 -32.801 12.718 1.848 1.00 0.00 N ATOM 14 CA ILE A 3 -31.526 13.481 1.956 1.00 0.00 C ATOM 15 C ILE A 3 -30.365 12.530 1.651 1.00 0.00 C ATOM 16 O ILE A 3 -30.283 11.468 2.234 1.00 0.00 O ATOM 0 H ILE A 3 -32.859 11.876 2.421 1.00 0.00 H new ATOM 19 N ASP A 4 -29.451 12.871 0.792 1.00 0.00 N ATOM 20 CA ASP A 4 -28.314 11.939 0.542 1.00 0.00 C ATOM 21 C ASP A 4 -27.248 12.668 -0.273 1.00 0.00 C ATOM 22 O ASP A 4 -26.075 12.645 0.036 1.00 0.00 O ATOM 0 H ASP A 4 -29.437 13.740 0.258 1.00 0.00 H new ATOM 25 N THR A 5 -27.676 13.270 -1.348 1.00 0.00 N ATOM 26 CA THR A 5 -26.690 13.950 -2.233 1.00 0.00 C ATOM 27 C THR A 5 -25.885 14.949 -1.391 1.00 0.00 C ATOM 28 O THR A 5 -24.694 15.080 -1.541 1.00 0.00 O ATOM 0 H THR A 5 -28.649 13.321 -1.649 1.00 0.00 H new ATOM 31 N SER A 6 -26.531 15.675 -0.530 1.00 0.00 N ATOM 32 CA SER A 6 -25.747 16.657 0.279 1.00 0.00 C ATOM 33 C SER A 6 -24.636 15.878 1.012 1.00 0.00 C ATOM 34 O SER A 6 -23.501 16.303 1.083 1.00 0.00 O ATOM 0 H SER A 6 -27.534 15.640 -0.350 1.00 0.00 H new ATOM 37 N ALA A 7 -24.978 14.736 1.550 1.00 0.00 N ATOM 38 CA ALA A 7 -23.954 13.913 2.279 1.00 0.00 C ATOM 39 C ALA A 7 -22.826 13.482 1.314 1.00 0.00 C ATOM 40 O ALA A 7 -21.676 13.422 1.675 1.00 0.00 O ATOM 0 H ALA A 7 -25.915 14.335 1.519 1.00 0.00 H new ATOM 43 N VAL A 8 -23.177 13.101 0.122 1.00 0.00 N ATOM 44 CA VAL A 8 -22.128 12.576 -0.822 1.00 0.00 C ATOM 45 C VAL A 8 -21.012 13.616 -1.026 1.00 0.00 C ATOM 46 O VAL A 8 -19.857 13.263 -1.156 1.00 0.00 O ATOM 0 H VAL A 8 -24.128 13.125 -0.246 1.00 0.00 H new ATOM 49 N GLU A 9 -21.314 14.885 -0.971 1.00 0.00 N ATOM 50 CA GLU A 9 -20.233 15.913 -1.068 1.00 0.00 C ATOM 51 C GLU A 9 -19.265 15.793 0.127 1.00 0.00 C ATOM 52 O GLU A 9 -18.089 16.081 0.025 1.00 0.00 O ATOM 0 H GLU A 9 -22.258 15.255 -0.864 1.00 0.00 H new ATOM 55 N SER A 10 -19.787 15.432 1.277 1.00 0.00 N ATOM 56 CA SER A 10 -18.880 15.384 2.470 1.00 0.00 C ATOM 57 C SER A 10 -17.744 14.406 2.173 1.00 0.00 C ATOM 58 O SER A 10 -16.609 14.649 2.507 1.00 0.00 O ATOM 0 H SER A 10 -20.761 15.178 1.440 1.00 0.00 H new ATOM 61 N ALA A 11 -18.046 13.289 1.577 1.00 0.00 N ATOM 62 CA ALA A 11 -16.942 12.320 1.309 1.00 0.00 C ATOM 63 C ALA A 11 -15.929 12.997 0.378 1.00 0.00 C ATOM 64 O ALA A 11 -14.742 12.936 0.579 1.00 0.00 O ATOM 0 H ALA A 11 -18.977 13.007 1.271 1.00 0.00 H new ATOM 67 N ILE A 12 -16.418 13.635 -0.641 1.00 0.00 N ATOM 68 CA ILE A 12 -15.470 14.318 -1.576 1.00 0.00 C ATOM 69 C ILE A 12 -14.682 15.375 -0.773 1.00 0.00 C ATOM 70 O ILE A 12 -13.473 15.472 -0.838 1.00 0.00 O ATOM 0 H ILE A 12 -17.408 13.717 -0.871 1.00 0.00 H new ATOM 73 N THR A 13 -15.409 16.153 -0.016 1.00 0.00 N ATOM 74 CA THR A 13 -14.767 17.225 0.822 1.00 0.00 C ATOM 75 C THR A 13 -13.774 16.586 1.809 1.00 0.00 C ATOM 76 O THR A 13 -12.682 17.066 2.038 1.00 0.00 O ATOM 0 H THR A 13 -16.424 16.097 0.063 1.00 0.00 H new ATOM 79 N ASP A 14 -14.199 15.509 2.392 1.00 0.00 N ATOM 80 CA ASP A 14 -13.385 14.762 3.398 1.00 0.00 C ATOM 81 C ASP A 14 -12.955 13.416 2.822 1.00 0.00 C ATOM 82 O ASP A 14 -13.043 12.400 3.481 1.00 0.00 O ATOM 0 H ASP A 14 -15.113 15.094 2.209 1.00 0.00 H new ATOM 85 N GLY A 15 -12.513 13.380 1.597 1.00 0.00 N ATOM 86 CA GLY A 15 -12.121 12.062 1.033 1.00 0.00 C ATOM 87 C GLY A 15 -11.007 11.466 1.887 1.00 0.00 C ATOM 88 O GLY A 15 -11.195 10.426 2.478 1.00 0.00 O ATOM 0 H GLY A 15 -12.408 14.183 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.980 11.391 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.784 12.179 0.003 1.00 0.00 H new ATOM 92 N GLN A 16 -9.880 12.162 1.961 1.00 0.00 N ATOM 93 CA GLN A 16 -8.685 11.710 2.777 1.00 0.00 C ATOM 94 C GLN A 16 -7.368 12.379 2.345 1.00 0.00 C ATOM 95 O GLN A 16 -6.535 11.759 1.722 1.00 0.00 O ATOM 0 H GLN A 16 -9.736 13.048 1.476 1.00 0.00 H new ATOM 98 N GLY A 17 -7.124 13.621 2.693 1.00 0.00 N ATOM 99 CA GLY A 17 -5.820 14.241 2.300 1.00 0.00 C ATOM 100 C GLY A 17 -4.898 14.289 3.525 1.00 0.00 C ATOM 101 O GLY A 17 -5.141 15.028 4.457 1.00 0.00 O ATOM 0 H GLY A 17 -7.758 14.221 3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.355 13.663 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.983 15.247 1.913 1.00 0.00 H new ATOM 105 N ASP A 18 -3.814 13.551 3.506 1.00 0.00 N ATOM 106 CA ASP A 18 -2.844 13.593 4.649 1.00 0.00 C ATOM 107 C ASP A 18 -1.647 12.683 4.351 1.00 0.00 C ATOM 108 O ASP A 18 -1.649 11.545 4.772 1.00 0.00 O ATOM 0 H ASP A 18 -3.558 12.920 2.747 1.00 0.00 H new ATOM 111 N MET A 19 -0.624 13.119 3.642 1.00 0.00 N ATOM 112 CA MET A 19 0.549 12.213 3.353 1.00 0.00 C ATOM 113 C MET A 19 0.154 10.892 2.640 1.00 0.00 C ATOM 114 O MET A 19 1.008 10.126 2.243 1.00 0.00 O ATOM 0 H MET A 19 -0.549 14.058 3.252 1.00 0.00 H new ATOM 117 N LYS A 20 -1.109 10.649 2.410 1.00 0.00 N ATOM 118 CA LYS A 20 -1.522 9.429 1.668 1.00 0.00 C ATOM 119 C LYS A 20 -0.977 9.434 0.238 1.00 0.00 C ATOM 120 O LYS A 20 -0.669 8.404 -0.329 1.00 0.00 O ATOM 0 H LYS A 20 -1.877 11.251 2.708 1.00 0.00 H new ATOM 123 N ALA A 21 -0.896 10.598 -0.358 1.00 0.00 N ATOM 124 CA ALA A 21 -0.412 10.633 -1.769 1.00 0.00 C ATOM 125 C ALA A 21 1.075 10.274 -1.867 1.00 0.00 C ATOM 126 O ALA A 21 1.430 9.294 -2.494 1.00 0.00 O ATOM 0 H ALA A 21 -1.136 11.498 0.057 1.00 0.00 H new ATOM 129 N ILE A 22 1.958 11.003 -1.226 1.00 0.00 N ATOM 130 CA ILE A 22 3.407 10.639 -1.259 1.00 0.00 C ATOM 131 C ILE A 22 3.673 9.359 -0.464 1.00 0.00 C ATOM 132 O ILE A 22 4.518 8.552 -0.797 1.00 0.00 O ATOM 0 H ILE A 22 1.735 11.836 -0.681 1.00 0.00 H new ATOM 135 N GLY A 23 2.943 9.201 0.606 1.00 0.00 N ATOM 136 CA GLY A 23 3.102 8.016 1.491 1.00 0.00 C ATOM 137 C GLY A 23 2.824 6.714 0.753 1.00 0.00 C ATOM 138 O GLY A 23 3.448 5.703 1.009 1.00 0.00 O ATOM 0 H GLY A 23 2.226 9.861 0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.115 7.996 1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.424 8.104 2.340 1.00 0.00 H new ATOM 142 N GLY A 24 1.894 6.718 -0.157 1.00 0.00 N ATOM 143 CA GLY A 24 1.556 5.489 -0.917 1.00 0.00 C ATOM 144 C GLY A 24 2.727 4.960 -1.744 1.00 0.00 C ATOM 145 O GLY A 24 2.906 3.765 -1.871 1.00 0.00 O ATOM 0 H GLY A 24 1.344 7.539 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.231 4.716 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.715 5.697 -1.579 1.00 0.00 H new ATOM 149 N TYR A 25 3.564 5.818 -2.263 1.00 0.00 N ATOM 150 CA TYR A 25 4.757 5.346 -3.019 1.00 0.00 C ATOM 151 C TYR A 25 5.766 4.657 -2.096 1.00 0.00 C ATOM 152 O TYR A 25 6.400 3.680 -2.443 1.00 0.00 O ATOM 0 H TYR A 25 3.471 6.831 -2.195 1.00 0.00 H new ATOM 155 N ILE A 26 5.927 5.209 -0.916 1.00 0.00 N ATOM 156 CA ILE A 26 6.906 4.665 0.072 1.00 0.00 C ATOM 157 C ILE A 26 6.579 3.240 0.518 1.00 0.00 C ATOM 158 O ILE A 26 7.452 2.403 0.616 1.00 0.00 O ATOM 0 H ILE A 26 5.411 6.028 -0.593 1.00 0.00 H new ATOM 161 N VAL A 27 5.333 2.937 0.761 1.00 0.00 N ATOM 162 CA VAL A 27 4.974 1.549 1.164 1.00 0.00 C ATOM 163 C VAL A 27 5.197 0.583 0.004 1.00 0.00 C ATOM 164 O VAL A 27 5.613 -0.546 0.176 1.00 0.00 O ATOM 0 H VAL A 27 4.551 3.589 0.698 1.00 0.00 H new ATOM 167 N GLY A 28 4.874 1.031 -1.177 1.00 0.00 N ATOM 168 CA GLY A 28 5.008 0.163 -2.375 1.00 0.00 C ATOM 169 C GLY A 28 6.443 -0.331 -2.554 1.00 0.00 C ATOM 170 O GLY A 28 6.662 -1.467 -2.927 1.00 0.00 O ATOM 0 H GLY A 28 4.520 1.969 -1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.337 -0.691 -2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.700 0.716 -3.262 1.00 0.00 H new ATOM 174 N ALA A 29 7.431 0.487 -2.301 1.00 0.00 N ATOM 175 CA ALA A 29 8.839 0.032 -2.468 1.00 0.00 C ATOM 176 C ALA A 29 9.219 -1.062 -1.468 1.00 0.00 C ATOM 177 O ALA A 29 10.001 -1.941 -1.771 1.00 0.00 O ATOM 0 H ALA A 29 7.321 1.451 -1.986 1.00 0.00 H new ATOM 180 N LEU A 30 8.684 -1.016 -0.278 1.00 0.00 N ATOM 181 CA LEU A 30 9.037 -2.055 0.729 1.00 0.00 C ATOM 182 C LEU A 30 8.656 -3.452 0.243 1.00 0.00 C ATOM 183 O LEU A 30 9.367 -4.411 0.471 1.00 0.00 O ATOM 0 H LEU A 30 8.022 -0.308 0.038 1.00 0.00 H new ATOM 186 N VAL A 31 7.543 -3.580 -0.422 1.00 0.00 N ATOM 187 CA VAL A 31 7.104 -4.908 -0.928 1.00 0.00 C ATOM 188 C VAL A 31 8.043 -5.466 -1.997 1.00 0.00 C ATOM 189 O VAL A 31 8.305 -6.652 -2.040 1.00 0.00 O ATOM 0 H VAL A 31 6.911 -2.810 -0.639 1.00 0.00 H new ATOM 192 N ILE A 32 8.579 -4.630 -2.849 1.00 0.00 N ATOM 193 CA ILE A 32 9.518 -5.156 -3.877 1.00 0.00 C ATOM 194 C ILE A 32 10.745 -5.761 -3.194 1.00 0.00 C ATOM 195 O ILE A 32 11.218 -6.817 -3.552 1.00 0.00 O ATOM 0 H ILE A 32 8.410 -3.624 -2.876 1.00 0.00 H new ATOM 198 N LEU A 33 11.279 -5.071 -2.224 1.00 0.00 N ATOM 199 CA LEU A 33 12.495 -5.570 -1.520 1.00 0.00 C ATOM 200 C LEU A 33 12.249 -6.907 -0.817 1.00 0.00 C ATOM 201 O LEU A 33 13.127 -7.745 -0.768 1.00 0.00 O ATOM 0 H LEU A 33 10.923 -4.177 -1.886 1.00 0.00 H new ATOM 204 N ALA A 34 11.081 -7.138 -0.278 1.00 0.00 N ATOM 205 CA ALA A 34 10.839 -8.443 0.400 1.00 0.00 C ATOM 206 C ALA A 34 10.977 -9.577 -0.613 1.00 0.00 C ATOM 207 O ALA A 34 11.418 -10.664 -0.297 1.00 0.00 O ATOM 0 H ALA A 34 10.294 -6.489 -0.278 1.00 0.00 H new ATOM 210 N VAL A 35 10.589 -9.325 -1.830 1.00 0.00 N ATOM 211 CA VAL A 35 10.671 -10.367 -2.888 1.00 0.00 C ATOM 212 C VAL A 35 12.117 -10.838 -3.094 1.00 0.00 C ATOM 213 O VAL A 35 12.355 -12.001 -3.353 1.00 0.00 O ATOM 0 H VAL A 35 10.213 -8.429 -2.141 1.00 0.00 H new ATOM 216 N ALA A 36 13.091 -9.966 -2.995 1.00 0.00 N ATOM 217 CA ALA A 36 14.500 -10.417 -3.203 1.00 0.00 C ATOM 218 C ALA A 36 14.878 -11.491 -2.174 1.00 0.00 C ATOM 219 O ALA A 36 15.672 -12.369 -2.450 1.00 0.00 O ATOM 0 H ALA A 36 12.973 -8.975 -2.782 1.00 0.00 H new ATOM 222 N GLY A 37 14.377 -11.392 -0.973 1.00 0.00 N ATOM 223 CA GLY A 37 14.756 -12.351 0.106 1.00 0.00 C ATOM 224 C GLY A 37 14.577 -13.805 -0.335 1.00 0.00 C ATOM 225 O GLY A 37 15.277 -14.680 0.132 1.00 0.00 O ATOM 0 H GLY A 37 13.710 -10.675 -0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.794 -12.184 0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.147 -12.162 0.990 1.00 0.00 H new ATOM 229 N LEU A 38 13.647 -14.097 -1.190 1.00 0.00 N ATOM 230 CA LEU A 38 13.446 -15.520 -1.598 1.00 0.00 C ATOM 231 C LEU A 38 14.763 -16.109 -2.141 1.00 0.00 C ATOM 232 O LEU A 38 15.015 -17.284 -2.009 1.00 0.00 O ATOM 0 H LEU A 38 13.018 -13.423 -1.625 1.00 0.00 H new ATOM 235 N ILE A 39 15.577 -15.320 -2.783 1.00 0.00 N ATOM 236 CA ILE A 39 16.847 -15.894 -3.357 1.00 0.00 C ATOM 237 C ILE A 39 17.630 -16.638 -2.251 1.00 0.00 C ATOM 238 O ILE A 39 18.149 -17.712 -2.479 1.00 0.00 O ATOM 0 H ILE A 39 15.432 -14.322 -2.938 1.00 0.00 H new ATOM 241 N TYR A 40 17.713 -16.096 -1.065 1.00 0.00 N ATOM 242 CA TYR A 40 18.456 -16.795 0.042 1.00 0.00 C ATOM 243 C TYR A 40 17.825 -18.173 0.319 1.00 0.00 C ATOM 244 O TYR A 40 18.499 -19.111 0.697 1.00 0.00 O ATOM 0 H TYR A 40 17.300 -15.199 -0.808 1.00 0.00 H new ATOM 247 N SER A 41 16.544 -18.293 0.115 1.00 0.00 N ATOM 248 CA SER A 41 15.788 -19.570 0.326 1.00 0.00 C ATOM 249 C SER A 41 16.364 -20.739 -0.484 1.00 0.00 C ATOM 250 O SER A 41 16.203 -21.881 -0.114 1.00 0.00 O ATOM 0 H SER A 41 15.958 -17.522 -0.205 1.00 0.00 H new ATOM 253 N MET A 42 17.069 -20.484 -1.551 1.00 0.00 N ATOM 254 CA MET A 42 17.678 -21.623 -2.302 1.00 0.00 C ATOM 255 C MET A 42 18.572 -22.407 -1.318 1.00 0.00 C ATOM 256 O MET A 42 18.666 -23.617 -1.360 1.00 0.00 O ATOM 0 H MET A 42 17.249 -19.555 -1.932 1.00 0.00 H new ATOM 259 N LEU A 43 19.187 -21.690 -0.409 1.00 0.00 N ATOM 260 CA LEU A 43 20.059 -22.283 0.659 1.00 0.00 C ATOM 261 C LEU A 43 19.241 -23.277 1.518 1.00 0.00 C ATOM 262 O LEU A 43 19.727 -24.318 1.917 1.00 0.00 O ATOM 0 H LEU A 43 19.117 -20.673 -0.361 1.00 0.00 H new ATOM 265 N ARG A 44 17.982 -23.003 1.732 1.00 0.00 N ATOM 266 CA ARG A 44 17.063 -23.922 2.481 1.00 0.00 C ATOM 267 C ARG A 44 16.914 -25.283 1.779 1.00 0.00 C ATOM 268 O ARG A 44 16.655 -26.286 2.407 1.00 0.00 O ATOM 0 H ARG A 44 17.532 -22.147 1.407 1.00 0.00 H new ATOM 271 N LYS A 45 17.089 -25.297 0.478 1.00 0.00 N ATOM 272 CA LYS A 45 16.974 -26.563 -0.321 1.00 0.00 C ATOM 273 C LYS A 45 15.620 -27.260 -0.081 1.00 0.00 C ATOM 274 O LYS A 45 14.704 -27.126 -0.869 1.00 0.00 O ATOM 0 H LYS A 45 17.311 -24.469 -0.075 1.00 0.00 H new ATOM 277 N ALA A 46 15.480 -27.998 0.990 1.00 0.00 N ATOM 278 CA ALA A 46 14.186 -28.687 1.260 1.00 0.00 C ATOM 279 C ALA A 46 14.022 -28.927 2.764 1.00 0.00 C ATOM 0 H ALA A 46 16.207 -28.152 1.689 1.00 0.00 H new TER 282 ALA A 46