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 -33.265 12.805 2.558 1.00 0.00 N ATOM 2 CA GLY A 1 -32.949 14.161 2.022 1.00 0.00 C ATOM 3 C GLY A 1 -31.432 14.322 1.906 1.00 0.00 C ATOM 4 O GLY A 1 -30.804 13.765 1.028 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.296 12.695 2.637 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.888 12.081 1.914 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.832 12.693 3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -33.416 14.296 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.358 14.928 2.680 1.00 0.00 H new ATOM 7 N VAL A 2 -30.843 15.100 2.769 1.00 0.00 N ATOM 8 CA VAL A 2 -29.371 15.340 2.708 1.00 0.00 C ATOM 9 C VAL A 2 -28.685 14.599 3.858 1.00 0.00 C ATOM 10 O VAL A 2 -27.678 15.032 4.384 1.00 0.00 O ATOM 0 H VAL A 2 -31.324 15.587 3.525 1.00 0.00 H new ATOM 13 N ILE A 3 -29.208 13.459 4.217 1.00 0.00 N ATOM 14 CA ILE A 3 -28.606 12.621 5.294 1.00 0.00 C ATOM 15 C ILE A 3 -27.689 11.555 4.673 1.00 0.00 C ATOM 16 O ILE A 3 -27.303 10.615 5.335 1.00 0.00 O ATOM 0 H ILE A 3 -30.049 13.063 3.798 1.00 0.00 H new ATOM 19 N ASP A 4 -27.314 11.718 3.422 1.00 0.00 N ATOM 20 CA ASP A 4 -26.396 10.739 2.745 1.00 0.00 C ATOM 21 C ASP A 4 -26.152 11.117 1.264 1.00 0.00 C ATOM 22 O ASP A 4 -25.143 10.751 0.696 1.00 0.00 O ATOM 0 H ASP A 4 -27.609 12.498 2.834 1.00 0.00 H new ATOM 25 N THR A 5 -27.039 11.868 0.641 1.00 0.00 N ATOM 26 CA THR A 5 -26.743 12.239 -0.775 1.00 0.00 C ATOM 27 C THR A 5 -25.440 13.038 -0.744 1.00 0.00 C ATOM 28 O THR A 5 -24.522 12.802 -1.497 1.00 0.00 O ATOM 0 H THR A 5 -27.912 12.222 1.033 1.00 0.00 H new ATOM 31 N SER A 6 -25.382 13.984 0.154 1.00 0.00 N ATOM 32 CA SER A 6 -24.201 14.874 0.362 1.00 0.00 C ATOM 33 C SER A 6 -22.922 14.110 0.720 1.00 0.00 C ATOM 34 O SER A 6 -21.828 14.562 0.446 1.00 0.00 O ATOM 0 H SER A 6 -26.154 14.186 0.789 1.00 0.00 H new ATOM 37 N ALA A 7 -23.039 12.982 1.363 1.00 0.00 N ATOM 38 CA ALA A 7 -21.796 12.259 1.758 1.00 0.00 C ATOM 39 C ALA A 7 -20.966 11.962 0.507 1.00 0.00 C ATOM 40 O ALA A 7 -19.755 12.052 0.524 1.00 0.00 O ATOM 0 H ALA A 7 -23.918 12.537 1.628 1.00 0.00 H new ATOM 43 N VAL A 8 -21.586 11.547 -0.557 1.00 0.00 N ATOM 44 CA VAL A 8 -20.785 11.183 -1.767 1.00 0.00 C ATOM 45 C VAL A 8 -19.921 12.365 -2.214 1.00 0.00 C ATOM 46 O VAL A 8 -18.786 12.175 -2.601 1.00 0.00 O ATOM 0 H VAL A 8 -22.597 11.443 -0.648 1.00 0.00 H new ATOM 49 N GLU A 9 -20.380 13.586 -2.095 1.00 0.00 N ATOM 50 CA GLU A 9 -19.506 14.743 -2.435 1.00 0.00 C ATOM 51 C GLU A 9 -18.325 14.818 -1.456 1.00 0.00 C ATOM 52 O GLU A 9 -17.243 15.253 -1.786 1.00 0.00 O ATOM 0 H GLU A 9 -21.319 13.828 -1.778 1.00 0.00 H new ATOM 55 N SER A 10 -18.580 14.447 -0.225 1.00 0.00 N ATOM 56 CA SER A 10 -17.501 14.558 0.802 1.00 0.00 C ATOM 57 C SER A 10 -16.283 13.755 0.341 1.00 0.00 C ATOM 58 O SER A 10 -15.166 14.210 0.421 1.00 0.00 O ATOM 0 H SER A 10 -19.471 14.079 0.108 1.00 0.00 H new ATOM 61 N ALA A 11 -16.485 12.554 -0.104 1.00 0.00 N ATOM 62 CA ALA A 11 -15.290 11.760 -0.521 1.00 0.00 C ATOM 63 C ALA A 11 -14.605 12.482 -1.694 1.00 0.00 C ATOM 64 O ALA A 11 -13.405 12.670 -1.710 1.00 0.00 O ATOM 0 H ALA A 11 -17.390 12.093 -0.198 1.00 0.00 H new ATOM 67 N ILE A 12 -15.375 12.894 -2.662 1.00 0.00 N ATOM 68 CA ILE A 12 -14.748 13.620 -3.816 1.00 0.00 C ATOM 69 C ILE A 12 -14.059 14.893 -3.283 1.00 0.00 C ATOM 70 O ILE A 12 -12.913 15.179 -3.571 1.00 0.00 O ATOM 0 H ILE A 12 -16.386 12.767 -2.711 1.00 0.00 H new ATOM 73 N THR A 13 -14.787 15.637 -2.501 1.00 0.00 N ATOM 74 CA THR A 13 -14.218 16.898 -1.922 1.00 0.00 C ATOM 75 C THR A 13 -12.980 16.544 -1.095 1.00 0.00 C ATOM 76 O THR A 13 -11.963 17.208 -1.128 1.00 0.00 O ATOM 0 H THR A 13 -15.750 15.433 -2.234 1.00 0.00 H new ATOM 79 N ASP A 14 -13.098 15.494 -0.344 1.00 0.00 N ATOM 80 CA ASP A 14 -11.979 15.039 0.529 1.00 0.00 C ATOM 81 C ASP A 14 -11.395 13.736 -0.008 1.00 0.00 C ATOM 82 O ASP A 14 -11.258 12.763 0.706 1.00 0.00 O ATOM 0 H ASP A 14 -13.938 14.917 -0.294 1.00 0.00 H new ATOM 85 N GLY A 15 -11.028 13.719 -1.258 1.00 0.00 N ATOM 86 CA GLY A 15 -10.429 12.479 -1.812 1.00 0.00 C ATOM 87 C GLY A 15 -9.079 12.231 -1.132 1.00 0.00 C ATOM 88 O GLY A 15 -8.831 11.172 -0.591 1.00 0.00 O ATOM 0 H GLY A 15 -11.116 14.498 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.095 11.632 -1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.296 12.574 -2.890 1.00 0.00 H new ATOM 92 N GLN A 16 -8.182 13.186 -1.208 1.00 0.00 N ATOM 93 CA GLN A 16 -6.819 12.998 -0.625 1.00 0.00 C ATOM 94 C GLN A 16 -6.390 14.276 0.149 1.00 0.00 C ATOM 95 O GLN A 16 -7.144 14.795 0.950 1.00 0.00 O ATOM 0 H GLN A 16 -8.338 14.091 -1.651 1.00 0.00 H new ATOM 98 N GLY A 17 -5.177 14.760 -0.047 1.00 0.00 N ATOM 99 CA GLY A 17 -4.712 15.965 0.718 1.00 0.00 C ATOM 100 C GLY A 17 -3.623 15.596 1.751 1.00 0.00 C ATOM 101 O GLY A 17 -3.410 16.351 2.672 1.00 0.00 O ATOM 0 H GLY A 17 -4.496 14.373 -0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.320 16.708 0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.559 16.422 1.229 1.00 0.00 H new ATOM 105 N ASP A 18 -2.942 14.460 1.529 1.00 0.00 N ATOM 106 CA ASP A 18 -1.781 13.944 2.386 1.00 0.00 C ATOM 107 C ASP A 18 -2.204 12.708 3.192 1.00 0.00 C ATOM 108 O ASP A 18 -3.154 12.033 2.845 1.00 0.00 O ATOM 0 H ASP A 18 -3.159 13.842 0.747 1.00 0.00 H new ATOM 111 N MET A 19 -1.517 12.418 4.280 1.00 0.00 N ATOM 112 CA MET A 19 -1.861 11.253 5.144 1.00 0.00 C ATOM 113 C MET A 19 -2.210 9.985 4.340 1.00 0.00 C ATOM 114 O MET A 19 -1.335 9.280 3.879 1.00 0.00 O ATOM 0 H MET A 19 -0.715 12.958 4.605 1.00 0.00 H new ATOM 117 N LYS A 20 -3.470 9.702 4.148 1.00 0.00 N ATOM 118 CA LYS A 20 -3.869 8.508 3.358 1.00 0.00 C ATOM 119 C LYS A 20 -3.389 8.591 1.908 1.00 0.00 C ATOM 120 O LYS A 20 -3.081 7.593 1.288 1.00 0.00 O ATOM 0 H LYS A 20 -4.247 10.255 4.510 1.00 0.00 H new ATOM 123 N ALA A 21 -3.358 9.770 1.348 1.00 0.00 N ATOM 124 CA ALA A 21 -2.932 9.845 -0.078 1.00 0.00 C ATOM 125 C ALA A 21 -1.436 9.559 -0.256 1.00 0.00 C ATOM 126 O ALA A 21 -1.065 8.597 -0.900 1.00 0.00 O ATOM 0 H ALA A 21 -3.599 10.654 1.796 1.00 0.00 H new ATOM 129 N ILE A 22 -0.567 10.344 0.333 1.00 0.00 N ATOM 130 CA ILE A 22 0.898 10.069 0.224 1.00 0.00 C ATOM 131 C ILE A 22 1.324 8.833 1.016 1.00 0.00 C ATOM 132 O ILE A 22 2.211 8.101 0.626 1.00 0.00 O ATOM 0 H ILE A 22 -0.811 11.166 0.886 1.00 0.00 H new ATOM 135 N GLY A 23 0.710 8.628 2.152 1.00 0.00 N ATOM 136 CA GLY A 23 1.075 7.475 3.022 1.00 0.00 C ATOM 137 C GLY A 23 0.857 6.147 2.313 1.00 0.00 C ATOM 138 O GLY A 23 1.605 5.207 2.490 1.00 0.00 O ATOM 0 H GLY A 23 -0.037 9.219 2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.120 7.561 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.479 7.503 3.934 1.00 0.00 H new ATOM 142 N GLY A 24 -0.174 6.052 1.527 1.00 0.00 N ATOM 143 CA GLY A 24 -0.474 4.787 0.816 1.00 0.00 C ATOM 144 C GLY A 24 0.660 4.345 -0.105 1.00 0.00 C ATOM 145 O GLY A 24 0.927 3.167 -0.230 1.00 0.00 O ATOM 0 H GLY A 24 -0.831 6.811 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.670 4.002 1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.385 4.912 0.230 1.00 0.00 H new ATOM 149 N TYR A 25 1.377 5.253 -0.713 1.00 0.00 N ATOM 150 CA TYR A 25 2.522 4.831 -1.564 1.00 0.00 C ATOM 151 C TYR A 25 3.679 4.280 -0.724 1.00 0.00 C ATOM 152 O TYR A 25 4.393 3.384 -1.129 1.00 0.00 O ATOM 0 H TYR A 25 1.220 6.259 -0.657 1.00 0.00 H new ATOM 155 N ILE A 26 3.885 4.851 0.440 1.00 0.00 N ATOM 156 CA ILE A 26 5.016 4.414 1.315 1.00 0.00 C ATOM 157 C ILE A 26 4.884 2.965 1.783 1.00 0.00 C ATOM 158 O ILE A 26 5.837 2.211 1.746 1.00 0.00 O ATOM 0 H ILE A 26 3.314 5.605 0.822 1.00 0.00 H new ATOM 161 N VAL A 27 3.715 2.550 2.189 1.00 0.00 N ATOM 162 CA VAL A 27 3.539 1.133 2.613 1.00 0.00 C ATOM 163 C VAL A 27 3.677 0.198 1.416 1.00 0.00 C ATOM 164 O VAL A 27 4.223 -0.883 1.504 1.00 0.00 O ATOM 0 H VAL A 27 2.877 3.129 2.245 1.00 0.00 H new ATOM 167 N GLY A 28 3.133 0.609 0.301 1.00 0.00 N ATOM 168 CA GLY A 28 3.172 -0.253 -0.909 1.00 0.00 C ATOM 169 C GLY A 28 4.610 -0.610 -1.269 1.00 0.00 C ATOM 170 O GLY A 28 4.895 -1.727 -1.655 1.00 0.00 O ATOM 0 H GLY A 28 2.663 1.506 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.599 -1.163 -0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.700 0.263 -1.745 1.00 0.00 H new ATOM 174 N ALA A 29 5.534 0.306 -1.145 1.00 0.00 N ATOM 175 CA ALA A 29 6.948 -0.010 -1.477 1.00 0.00 C ATOM 176 C ALA A 29 7.536 -1.048 -0.520 1.00 0.00 C ATOM 177 O ALA A 29 8.362 -1.851 -0.894 1.00 0.00 O ATOM 0 H ALA A 29 5.367 1.261 -0.827 1.00 0.00 H new ATOM 180 N LEU A 30 7.138 -1.036 0.719 1.00 0.00 N ATOM 181 CA LEU A 30 7.704 -2.025 1.673 1.00 0.00 C ATOM 182 C LEU A 30 7.374 -3.462 1.253 1.00 0.00 C ATOM 183 O LEU A 30 8.185 -4.358 1.388 1.00 0.00 O ATOM 0 H LEU A 30 6.452 -0.391 1.110 1.00 0.00 H new ATOM 186 N VAL A 31 6.185 -3.697 0.761 1.00 0.00 N ATOM 187 CA VAL A 31 5.773 -5.071 0.344 1.00 0.00 C ATOM 188 C VAL A 31 6.545 -5.625 -0.862 1.00 0.00 C ATOM 189 O VAL A 31 6.855 -6.798 -0.913 1.00 0.00 O ATOM 0 H VAL A 31 5.470 -2.982 0.628 1.00 0.00 H new ATOM 192 N ILE A 32 6.862 -4.808 -1.835 1.00 0.00 N ATOM 193 CA ILE A 32 7.609 -5.373 -2.999 1.00 0.00 C ATOM 194 C ILE A 32 9.017 -5.773 -2.558 1.00 0.00 C ATOM 195 O ILE A 32 9.541 -6.786 -2.967 1.00 0.00 O ATOM 0 H ILE A 32 6.646 -3.812 -1.876 1.00 0.00 H new ATOM 198 N LEU A 33 9.642 -4.975 -1.736 1.00 0.00 N ATOM 199 CA LEU A 33 11.021 -5.300 -1.278 1.00 0.00 C ATOM 200 C LEU A 33 11.069 -6.644 -0.549 1.00 0.00 C ATOM 201 O LEU A 33 12.021 -7.390 -0.677 1.00 0.00 O ATOM 0 H LEU A 33 9.255 -4.109 -1.361 1.00 0.00 H new ATOM 204 N ALA A 34 10.060 -6.970 0.217 1.00 0.00 N ATOM 205 CA ALA A 34 10.080 -8.272 0.941 1.00 0.00 C ATOM 206 C ALA A 34 10.109 -9.422 -0.063 1.00 0.00 C ATOM 207 O ALA A 34 10.719 -10.449 0.164 1.00 0.00 O ATOM 0 H ALA A 34 9.231 -6.396 0.371 1.00 0.00 H new ATOM 210 N VAL A 35 9.444 -9.255 -1.169 1.00 0.00 N ATOM 211 CA VAL A 35 9.407 -10.327 -2.196 1.00 0.00 C ATOM 212 C VAL A 35 10.823 -10.655 -2.671 1.00 0.00 C ATOM 213 O VAL A 35 11.145 -11.800 -2.919 1.00 0.00 O ATOM 0 H VAL A 35 8.920 -8.413 -1.407 1.00 0.00 H new ATOM 216 N ALA A 36 11.686 -9.679 -2.793 1.00 0.00 N ATOM 217 CA ALA A 36 13.073 -9.986 -3.242 1.00 0.00 C ATOM 218 C ALA A 36 13.742 -10.936 -2.245 1.00 0.00 C ATOM 219 O ALA A 36 14.563 -11.750 -2.612 1.00 0.00 O ATOM 0 H ALA A 36 11.492 -8.696 -2.603 1.00 0.00 H new ATOM 222 N GLY A 37 13.445 -10.808 -0.978 1.00 0.00 N ATOM 223 CA GLY A 37 14.111 -11.661 0.051 1.00 0.00 C ATOM 224 C GLY A 37 14.004 -13.143 -0.317 1.00 0.00 C ATOM 225 O GLY A 37 14.873 -13.923 0.015 1.00 0.00 O ATOM 0 H GLY A 37 12.764 -10.144 -0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.160 -11.379 0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.651 -11.490 1.024 1.00 0.00 H new ATOM 229 N LEU A 38 12.958 -13.555 -0.972 1.00 0.00 N ATOM 230 CA LEU A 38 12.827 -15.004 -1.317 1.00 0.00 C ATOM 231 C LEU A 38 14.066 -15.473 -2.096 1.00 0.00 C ATOM 232 O LEU A 38 14.470 -16.610 -1.995 1.00 0.00 O ATOM 0 H LEU A 38 12.191 -12.960 -1.284 1.00 0.00 H new ATOM 235 N ILE A 39 14.647 -14.624 -2.894 1.00 0.00 N ATOM 236 CA ILE A 39 15.837 -15.077 -3.689 1.00 0.00 C ATOM 237 C ILE A 39 16.895 -15.685 -2.740 1.00 0.00 C ATOM 238 O ILE A 39 17.469 -16.713 -3.034 1.00 0.00 O ATOM 0 H ILE A 39 14.363 -13.654 -3.034 1.00 0.00 H new ATOM 241 N TYR A 40 17.160 -15.082 -1.609 1.00 0.00 N ATOM 242 CA TYR A 40 18.181 -15.656 -0.666 1.00 0.00 C ATOM 243 C TYR A 40 17.776 -17.075 -0.233 1.00 0.00 C ATOM 244 O TYR A 40 18.611 -17.922 0.014 1.00 0.00 O ATOM 0 H TYR A 40 16.717 -14.219 -1.294 1.00 0.00 H new ATOM 247 N SER A 41 16.504 -17.338 -0.158 1.00 0.00 N ATOM 248 CA SER A 41 15.962 -18.680 0.229 1.00 0.00 C ATOM 249 C SER A 41 16.487 -19.806 -0.672 1.00 0.00 C ATOM 250 O SER A 41 16.516 -20.948 -0.275 1.00 0.00 O ATOM 0 H SER A 41 15.780 -16.648 -0.358 1.00 0.00 H new ATOM 253 N MET A 42 16.947 -19.514 -1.855 1.00 0.00 N ATOM 254 CA MET A 42 17.506 -20.609 -2.703 1.00 0.00 C ATOM 255 C MET A 42 18.671 -21.281 -1.943 1.00 0.00 C ATOM 256 O MET A 42 18.879 -22.475 -2.014 1.00 0.00 O ATOM 0 H MET A 42 16.962 -18.582 -2.269 1.00 0.00 H new ATOM 259 N LEU A 43 19.408 -20.491 -1.202 1.00 0.00 N ATOM 260 CA LEU A 43 20.567 -20.982 -0.381 1.00 0.00 C ATOM 261 C LEU A 43 20.065 -22.031 0.634 1.00 0.00 C ATOM 262 O LEU A 43 20.717 -23.022 0.900 1.00 0.00 O ATOM 0 H LEU A 43 19.249 -19.486 -1.128 1.00 0.00 H new ATOM 265 N ARG A 44 18.866 -21.870 1.113 1.00 0.00 N ATOM 266 CA ARG A 44 18.205 -22.854 2.024 1.00 0.00 C ATOM 267 C ARG A 44 18.101 -24.248 1.382 1.00 0.00 C ATOM 268 O ARG A 44 18.081 -25.253 2.061 1.00 0.00 O ATOM 0 H ARG A 44 18.287 -21.057 0.901 1.00 0.00 H new ATOM 271 N LYS A 45 18.027 -24.286 0.072 1.00 0.00 N ATOM 272 CA LYS A 45 17.922 -25.583 -0.669 1.00 0.00 C ATOM 273 C LYS A 45 16.598 -26.264 -0.316 1.00 0.00 C ATOM 274 O LYS A 45 16.542 -27.442 -0.028 1.00 0.00 O ATOM 0 H LYS A 45 18.035 -23.458 -0.524 1.00 0.00 H new ATOM 277 N ALA A 46 15.529 -25.518 -0.331 1.00 0.00 N ATOM 278 CA ALA A 46 14.201 -26.106 0.005 1.00 0.00 C ATOM 279 C ALA A 46 13.330 -26.196 -1.252 1.00 0.00 C ATOM 0 H ALA A 46 15.517 -24.525 -0.562 1.00 0.00 H new TER 282 ALA A 46