USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 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+ 141:sc= 0.0172 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -38.047 11.385 3.630 1.00 0.00 N ATOM 2 CA GLY A 1 -36.887 12.258 3.295 1.00 0.00 C ATOM 3 C GLY A 1 -35.718 11.391 2.829 1.00 0.00 C ATOM 4 O GLY A 1 -35.445 10.350 3.392 1.00 0.00 O ATOM 0 H1 GLY A 1 -38.526 11.754 4.476 1.00 0.00 H new ATOM 0 H2 GLY A 1 -38.714 11.372 2.832 1.00 0.00 H new ATOM 0 H3 GLY A 1 -37.712 10.418 3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -37.164 12.965 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -36.595 12.844 4.166 1.00 0.00 H new ATOM 7 N VAL A 2 -34.974 11.846 1.856 1.00 0.00 N ATOM 8 CA VAL A 2 -33.772 11.072 1.431 1.00 0.00 C ATOM 9 C VAL A 2 -32.552 11.995 1.413 1.00 0.00 C ATOM 10 O VAL A 2 -32.560 13.009 0.743 1.00 0.00 O ATOM 0 H VAL A 2 -35.144 12.711 1.342 1.00 0.00 H new ATOM 13 N ILE A 3 -31.468 11.632 2.045 1.00 0.00 N ATOM 14 CA ILE A 3 -30.252 12.488 1.926 1.00 0.00 C ATOM 15 C ILE A 3 -28.999 11.628 1.712 1.00 0.00 C ATOM 16 O ILE A 3 -28.890 10.551 2.263 1.00 0.00 O ATOM 0 H ILE A 3 -31.371 10.799 2.626 1.00 0.00 H new ATOM 19 N ASP A 4 -28.037 12.101 0.964 1.00 0.00 N ATOM 20 CA ASP A 4 -26.773 11.323 0.767 1.00 0.00 C ATOM 21 C ASP A 4 -25.840 12.086 -0.186 1.00 0.00 C ATOM 22 O ASP A 4 -24.658 12.205 0.061 1.00 0.00 O ATOM 0 H ASP A 4 -28.071 12.997 0.478 1.00 0.00 H new ATOM 25 N THR A 5 -26.372 12.552 -1.291 1.00 0.00 N ATOM 26 CA THR A 5 -25.499 13.251 -2.282 1.00 0.00 C ATOM 27 C THR A 5 -24.772 14.382 -1.551 1.00 0.00 C ATOM 28 O THR A 5 -23.610 14.618 -1.757 1.00 0.00 O ATOM 0 H THR A 5 -27.357 12.480 -1.546 1.00 0.00 H new ATOM 31 N SER A 6 -25.466 15.089 -0.720 1.00 0.00 N ATOM 32 CA SER A 6 -24.779 16.209 -0.005 1.00 0.00 C ATOM 33 C SER A 6 -23.565 15.620 0.746 1.00 0.00 C ATOM 34 O SER A 6 -22.488 16.185 0.763 1.00 0.00 O ATOM 0 H SER A 6 -26.453 14.955 -0.501 1.00 0.00 H new ATOM 37 N ALA A 7 -23.757 14.488 1.371 1.00 0.00 N ATOM 38 CA ALA A 7 -22.631 13.846 2.133 1.00 0.00 C ATOM 39 C ALA A 7 -21.479 13.469 1.180 1.00 0.00 C ATOM 40 O ALA A 7 -20.316 13.564 1.520 1.00 0.00 O ATOM 0 H ALA A 7 -24.640 13.977 1.390 1.00 0.00 H new ATOM 43 N VAL A 8 -21.814 12.964 0.026 1.00 0.00 N ATOM 44 CA VAL A 8 -20.742 12.485 -0.909 1.00 0.00 C ATOM 45 C VAL A 8 -19.760 13.619 -1.188 1.00 0.00 C ATOM 46 O VAL A 8 -18.574 13.389 -1.321 1.00 0.00 O ATOM 0 H VAL A 8 -22.770 12.860 -0.313 1.00 0.00 H new ATOM 49 N GLU A 9 -20.199 14.848 -1.185 1.00 0.00 N ATOM 50 CA GLU A 9 -19.242 15.973 -1.344 1.00 0.00 C ATOM 51 C GLU A 9 -18.271 15.995 -0.157 1.00 0.00 C ATOM 52 O GLU A 9 -17.128 16.381 -0.274 1.00 0.00 O ATOM 0 H GLU A 9 -21.177 15.119 -1.079 1.00 0.00 H new ATOM 55 N SER A 10 -18.758 15.627 1.006 1.00 0.00 N ATOM 56 CA SER A 10 -17.869 15.690 2.205 1.00 0.00 C ATOM 57 C SER A 10 -16.621 14.843 1.953 1.00 0.00 C ATOM 58 O SER A 10 -15.518 15.261 2.218 1.00 0.00 O ATOM 0 H SER A 10 -19.708 15.294 1.173 1.00 0.00 H new ATOM 61 N ALA A 11 -16.789 13.644 1.481 1.00 0.00 N ATOM 62 CA ALA A 11 -15.572 12.805 1.276 1.00 0.00 C ATOM 63 C ALA A 11 -14.666 13.513 0.262 1.00 0.00 C ATOM 64 O ALA A 11 -13.478 13.634 0.448 1.00 0.00 O ATOM 0 H ALA A 11 -17.681 13.216 1.234 1.00 0.00 H new ATOM 67 N ILE A 12 -15.247 13.984 -0.801 1.00 0.00 N ATOM 68 CA ILE A 12 -14.417 14.700 -1.821 1.00 0.00 C ATOM 69 C ILE A 12 -13.750 15.917 -1.147 1.00 0.00 C ATOM 70 O ILE A 12 -12.562 16.150 -1.256 1.00 0.00 O ATOM 0 H ILE A 12 -16.242 13.910 -1.012 1.00 0.00 H new ATOM 73 N THR A 13 -14.551 16.676 -0.449 1.00 0.00 N ATOM 74 CA THR A 13 -14.018 17.892 0.259 1.00 0.00 C ATOM 75 C THR A 13 -12.939 17.457 1.265 1.00 0.00 C ATOM 76 O THR A 13 -11.893 18.060 1.400 1.00 0.00 O ATOM 0 H THR A 13 -15.551 16.513 -0.334 1.00 0.00 H new ATOM 79 N ASP A 14 -13.231 16.401 1.961 1.00 0.00 N ATOM 80 CA ASP A 14 -12.311 15.829 2.992 1.00 0.00 C ATOM 81 C ASP A 14 -11.717 14.526 2.460 1.00 0.00 C ATOM 82 O ASP A 14 -11.712 13.513 3.131 1.00 0.00 O ATOM 0 H ASP A 14 -14.105 15.885 1.857 1.00 0.00 H new ATOM 85 N GLY A 15 -11.244 14.534 1.245 1.00 0.00 N ATOM 86 CA GLY A 15 -10.688 13.279 0.672 1.00 0.00 C ATOM 87 C GLY A 15 -9.442 12.827 1.443 1.00 0.00 C ATOM 88 O GLY A 15 -9.439 11.782 2.059 1.00 0.00 O ATOM 0 H GLY A 15 -11.219 15.347 0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.444 12.494 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.434 13.435 -0.377 1.00 0.00 H new ATOM 92 N GLN A 16 -8.394 13.614 1.408 1.00 0.00 N ATOM 93 CA GLN A 16 -7.127 13.244 2.125 1.00 0.00 C ATOM 94 C GLN A 16 -6.032 14.309 1.938 1.00 0.00 C ATOM 95 O GLN A 16 -5.388 14.709 2.889 1.00 0.00 O ATOM 0 H GLN A 16 -8.359 14.504 0.911 1.00 0.00 H new ATOM 98 N GLY A 17 -5.846 14.757 0.712 1.00 0.00 N ATOM 99 CA GLY A 17 -4.802 15.799 0.403 1.00 0.00 C ATOM 100 C GLY A 17 -3.547 15.504 1.243 1.00 0.00 C ATOM 101 O GLY A 17 -3.340 16.135 2.260 1.00 0.00 O ATOM 0 H GLY A 17 -6.380 14.441 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.558 15.786 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.183 16.795 0.630 1.00 0.00 H new ATOM 105 N ASP A 18 -2.753 14.537 0.803 1.00 0.00 N ATOM 106 CA ASP A 18 -1.476 14.095 1.500 1.00 0.00 C ATOM 107 C ASP A 18 -1.805 12.780 2.241 1.00 0.00 C ATOM 108 O ASP A 18 -2.726 12.094 1.849 1.00 0.00 O ATOM 0 H ASP A 18 -2.947 14.012 -0.050 1.00 0.00 H new ATOM 111 N MET A 19 -1.127 12.420 3.318 1.00 0.00 N ATOM 112 CA MET A 19 -1.471 11.171 4.070 1.00 0.00 C ATOM 113 C MET A 19 -1.767 9.949 3.189 1.00 0.00 C ATOM 114 O MET A 19 -0.869 9.229 2.801 1.00 0.00 O ATOM 0 H MET A 19 -0.345 12.948 3.706 1.00 0.00 H new ATOM 117 N LYS A 20 -3.006 9.712 2.852 1.00 0.00 N ATOM 118 CA LYS A 20 -3.339 8.555 1.981 1.00 0.00 C ATOM 119 C LYS A 20 -2.710 8.674 0.590 1.00 0.00 C ATOM 120 O LYS A 20 -2.350 7.690 -0.023 1.00 0.00 O ATOM 0 H LYS A 20 -3.804 10.275 3.146 1.00 0.00 H new ATOM 123 N ALA A 21 -2.603 9.870 0.069 1.00 0.00 N ATOM 124 CA ALA A 21 -2.026 9.968 -1.303 1.00 0.00 C ATOM 125 C ALA A 21 -0.528 9.644 -1.318 1.00 0.00 C ATOM 126 O ALA A 21 -0.107 8.694 -1.947 1.00 0.00 O ATOM 0 H ALA A 21 -2.877 10.747 0.512 1.00 0.00 H new ATOM 129 N ILE A 22 0.285 10.385 -0.603 1.00 0.00 N ATOM 130 CA ILE A 22 1.745 10.081 -0.544 1.00 0.00 C ATOM 131 C ILE A 22 2.044 8.807 0.251 1.00 0.00 C ATOM 132 O ILE A 22 2.955 8.060 -0.051 1.00 0.00 O ATOM 0 H ILE A 22 -0.006 11.194 -0.054 1.00 0.00 H new ATOM 135 N GLY A 23 1.286 8.585 1.291 1.00 0.00 N ATOM 136 CA GLY A 23 1.509 7.395 2.159 1.00 0.00 C ATOM 137 C GLY A 23 1.353 6.100 1.376 1.00 0.00 C ATOM 138 O GLY A 23 2.066 5.141 1.595 1.00 0.00 O ATOM 0 H GLY A 23 0.513 9.185 1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.508 7.441 2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.800 7.409 2.987 1.00 0.00 H new ATOM 142 N GLY A 24 0.422 6.056 0.470 1.00 0.00 N ATOM 143 CA GLY A 24 0.190 4.830 -0.330 1.00 0.00 C ATOM 144 C GLY A 24 1.416 4.409 -1.139 1.00 0.00 C ATOM 145 O GLY A 24 1.683 3.233 -1.287 1.00 0.00 O ATOM 0 H GLY A 24 -0.199 6.834 0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.097 4.016 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.647 4.997 -1.008 1.00 0.00 H new ATOM 149 N TYR A 25 2.208 5.334 -1.617 1.00 0.00 N ATOM 150 CA TYR A 25 3.450 4.958 -2.350 1.00 0.00 C ATOM 151 C TYR A 25 4.475 4.312 -1.410 1.00 0.00 C ATOM 152 O TYR A 25 5.182 3.389 -1.765 1.00 0.00 O ATOM 0 H TYR A 25 2.046 6.337 -1.530 1.00 0.00 H new ATOM 155 N ILE A 26 4.570 4.843 -0.213 1.00 0.00 N ATOM 156 CA ILE A 26 5.563 4.331 0.782 1.00 0.00 C ATOM 157 C ILE A 26 5.322 2.873 1.178 1.00 0.00 C ATOM 158 O ILE A 26 6.244 2.085 1.238 1.00 0.00 O ATOM 0 H ILE A 26 3.995 5.617 0.119 1.00 0.00 H new ATOM 161 N VAL A 27 4.099 2.486 1.417 1.00 0.00 N ATOM 162 CA VAL A 27 3.835 1.063 1.769 1.00 0.00 C ATOM 163 C VAL A 27 4.102 0.160 0.570 1.00 0.00 C ATOM 164 O VAL A 27 4.607 -0.937 0.690 1.00 0.00 O ATOM 0 H VAL A 27 3.277 3.089 1.384 1.00 0.00 H new ATOM 167 N GLY A 28 3.717 0.622 -0.587 1.00 0.00 N ATOM 168 CA GLY A 28 3.890 -0.199 -1.812 1.00 0.00 C ATOM 169 C GLY A 28 5.352 -0.587 -1.995 1.00 0.00 C ATOM 170 O GLY A 28 5.653 -1.700 -2.381 1.00 0.00 O ATOM 0 H GLY A 28 3.289 1.536 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.276 -1.097 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.544 0.359 -2.682 1.00 0.00 H new ATOM 174 N ALA A 29 6.274 0.294 -1.719 1.00 0.00 N ATOM 175 CA ALA A 29 7.710 -0.055 -1.874 1.00 0.00 C ATOM 176 C ALA A 29 8.141 -1.135 -0.879 1.00 0.00 C ATOM 177 O ALA A 29 8.988 -1.951 -1.167 1.00 0.00 O ATOM 0 H ALA A 29 6.092 1.243 -1.392 1.00 0.00 H new ATOM 180 N LEU A 30 7.583 -1.145 0.297 1.00 0.00 N ATOM 181 CA LEU A 30 7.994 -2.178 1.285 1.00 0.00 C ATOM 182 C LEU A 30 7.683 -3.592 0.777 1.00 0.00 C ATOM 183 O LEU A 30 8.450 -4.514 0.979 1.00 0.00 O ATOM 0 H LEU A 30 6.868 -0.491 0.615 1.00 0.00 H new ATOM 186 N VAL A 31 6.558 -3.777 0.127 1.00 0.00 N ATOM 187 CA VAL A 31 6.166 -5.123 -0.394 1.00 0.00 C ATOM 188 C VAL A 31 7.063 -5.648 -1.524 1.00 0.00 C ATOM 189 O VAL A 31 7.335 -6.830 -1.598 1.00 0.00 O ATOM 0 H VAL A 31 5.884 -3.037 -0.067 1.00 0.00 H new ATOM 192 N ILE A 32 7.518 -4.804 -2.415 1.00 0.00 N ATOM 193 CA ILE A 32 8.374 -5.355 -3.507 1.00 0.00 C ATOM 194 C ILE A 32 9.704 -5.843 -2.921 1.00 0.00 C ATOM 195 O ILE A 32 10.228 -6.865 -3.314 1.00 0.00 O ATOM 0 H ILE A 32 7.344 -3.799 -2.437 1.00 0.00 H new ATOM 198 N LEU A 33 10.255 -5.115 -1.984 1.00 0.00 N ATOM 199 CA LEU A 33 11.556 -5.530 -1.370 1.00 0.00 C ATOM 200 C LEU A 33 11.448 -6.891 -0.674 1.00 0.00 C ATOM 201 O LEU A 33 12.382 -7.668 -0.685 1.00 0.00 O ATOM 0 H LEU A 33 9.861 -4.249 -1.616 1.00 0.00 H new ATOM 204 N ALA A 34 10.330 -7.199 -0.068 1.00 0.00 N ATOM 205 CA ALA A 34 10.206 -8.522 0.612 1.00 0.00 C ATOM 206 C ALA A 34 10.330 -9.644 -0.416 1.00 0.00 C ATOM 207 O ALA A 34 10.863 -10.700 -0.142 1.00 0.00 O ATOM 0 H ALA A 34 9.507 -6.599 -0.015 1.00 0.00 H new ATOM 210 N VAL A 35 9.819 -9.422 -1.593 1.00 0.00 N ATOM 211 CA VAL A 35 9.873 -10.462 -2.655 1.00 0.00 C ATOM 212 C VAL A 35 11.324 -10.828 -2.976 1.00 0.00 C ATOM 213 O VAL A 35 11.634 -11.976 -3.225 1.00 0.00 O ATOM 0 H VAL A 35 9.361 -8.553 -1.867 1.00 0.00 H new ATOM 216 N ALA A 36 12.227 -9.879 -2.964 1.00 0.00 N ATOM 217 CA ALA A 36 13.649 -10.214 -3.260 1.00 0.00 C ATOM 218 C ALA A 36 14.167 -11.218 -2.222 1.00 0.00 C ATOM 219 O ALA A 36 15.014 -12.040 -2.514 1.00 0.00 O ATOM 0 H ALA A 36 12.041 -8.896 -2.764 1.00 0.00 H new ATOM 222 N GLY A 37 13.715 -11.120 -0.996 1.00 0.00 N ATOM 223 CA GLY A 37 14.221 -12.017 0.087 1.00 0.00 C ATOM 224 C GLY A 37 14.127 -13.481 -0.338 1.00 0.00 C ATOM 225 O GLY A 37 14.931 -14.295 0.071 1.00 0.00 O ATOM 0 H GLY A 37 13.008 -10.448 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.256 -11.766 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.642 -11.859 0.997 1.00 0.00 H new ATOM 229 N LEU A 38 13.166 -13.835 -1.135 1.00 0.00 N ATOM 230 CA LEU A 38 13.034 -15.255 -1.564 1.00 0.00 C ATOM 231 C LEU A 38 14.364 -15.731 -2.168 1.00 0.00 C ATOM 232 O LEU A 38 14.723 -16.881 -2.056 1.00 0.00 O ATOM 0 H LEU A 38 12.461 -13.202 -1.512 1.00 0.00 H new ATOM 235 N ILE A 39 15.072 -14.867 -2.836 1.00 0.00 N ATOM 236 CA ILE A 39 16.358 -15.314 -3.469 1.00 0.00 C ATOM 237 C ILE A 39 17.256 -16.001 -2.408 1.00 0.00 C ATOM 238 O ILE A 39 17.841 -17.033 -2.672 1.00 0.00 O ATOM 0 H ILE A 39 14.829 -13.886 -2.974 1.00 0.00 H new ATOM 241 N TYR A 40 17.370 -15.459 -1.221 1.00 0.00 N ATOM 242 CA TYR A 40 18.233 -16.105 -0.167 1.00 0.00 C ATOM 243 C TYR A 40 17.740 -17.530 0.138 1.00 0.00 C ATOM 244 O TYR A 40 18.514 -18.410 0.458 1.00 0.00 O ATOM 0 H TYR A 40 16.906 -14.598 -0.930 1.00 0.00 H new ATOM 247 N SER A 41 16.467 -17.760 0.023 1.00 0.00 N ATOM 248 CA SER A 41 15.848 -19.103 0.272 1.00 0.00 C ATOM 249 C SER A 41 16.463 -20.217 -0.596 1.00 0.00 C ATOM 250 O SER A 41 16.391 -21.375 -0.251 1.00 0.00 O ATOM 0 H SER A 41 15.793 -17.043 -0.246 1.00 0.00 H new ATOM 253 N MET A 42 17.096 -19.901 -1.690 1.00 0.00 N ATOM 254 CA MET A 42 17.734 -20.988 -2.498 1.00 0.00 C ATOM 255 C MET A 42 18.748 -21.735 -1.610 1.00 0.00 C ATOM 256 O MET A 42 18.928 -22.934 -1.702 1.00 0.00 O ATOM 0 H MET A 42 17.201 -18.956 -2.059 1.00 0.00 H new ATOM 259 N LEU A 43 19.392 -21.001 -0.737 1.00 0.00 N ATOM 260 CA LEU A 43 20.400 -21.562 0.220 1.00 0.00 C ATOM 261 C LEU A 43 19.723 -22.635 1.103 1.00 0.00 C ATOM 262 O LEU A 43 20.305 -23.654 1.421 1.00 0.00 O ATOM 0 H LEU A 43 19.255 -19.995 -0.645 1.00 0.00 H new ATOM 265 N ARG A 44 18.467 -22.458 1.409 1.00 0.00 N ATOM 266 CA ARG A 44 17.655 -23.459 2.174 1.00 0.00 C ATOM 267 C ARG A 44 17.616 -24.829 1.476 1.00 0.00 C ATOM 268 O ARG A 44 17.494 -25.859 2.108 1.00 0.00 O ATOM 0 H ARG A 44 17.944 -21.622 1.149 1.00 0.00 H new ATOM 271 N LYS A 45 17.725 -24.822 0.171 1.00 0.00 N ATOM 272 CA LYS A 45 17.704 -26.090 -0.628 1.00 0.00 C ATOM 273 C LYS A 45 16.396 -26.877 -0.417 1.00 0.00 C ATOM 274 O LYS A 45 15.517 -26.853 -1.257 1.00 0.00 O ATOM 0 H LYS A 45 17.830 -23.975 -0.387 1.00 0.00 H new ATOM 277 N ALA A 46 16.252 -27.581 0.678 1.00 0.00 N ATOM 278 CA ALA A 46 14.997 -28.361 0.897 1.00 0.00 C ATOM 279 C ALA A 46 14.702 -28.500 2.393 1.00 0.00 C ATOM 0 H ALA A 46 16.944 -27.649 1.424 1.00 0.00 H new TER 282 ALA A 46