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 -34.322 16.125 8.875 1.00 0.00 N ATOM 2 CA GLY A 1 -32.855 15.894 8.993 1.00 0.00 C ATOM 3 C GLY A 1 -32.441 14.761 8.051 1.00 0.00 C ATOM 4 O GLY A 1 -31.978 13.723 8.481 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.605 16.895 9.515 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.555 16.386 7.895 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.832 15.256 9.132 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.311 16.805 8.744 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.597 15.639 10.021 1.00 0.00 H new ATOM 7 N VAL A 2 -32.568 14.966 6.769 1.00 0.00 N ATOM 8 CA VAL A 2 -32.138 13.899 5.820 1.00 0.00 C ATOM 9 C VAL A 2 -31.089 14.439 4.844 1.00 0.00 C ATOM 10 O VAL A 2 -31.307 15.426 4.169 1.00 0.00 O ATOM 0 H VAL A 2 -32.945 15.812 6.342 1.00 0.00 H new ATOM 13 N ILE A 3 -29.989 13.752 4.696 1.00 0.00 N ATOM 14 CA ILE A 3 -28.988 14.184 3.681 1.00 0.00 C ATOM 15 C ILE A 3 -28.441 12.963 2.931 1.00 0.00 C ATOM 16 O ILE A 3 -28.298 11.906 3.512 1.00 0.00 O ATOM 0 H ILE A 3 -29.742 12.918 5.229 1.00 0.00 H new ATOM 19 N ASP A 4 -28.093 13.087 1.675 1.00 0.00 N ATOM 20 CA ASP A 4 -27.520 11.909 0.950 1.00 0.00 C ATOM 21 C ASP A 4 -27.099 12.295 -0.472 1.00 0.00 C ATOM 22 O ASP A 4 -26.059 11.886 -0.949 1.00 0.00 O ATOM 0 H ASP A 4 -28.179 13.941 1.124 1.00 0.00 H new ATOM 25 N THR A 5 -27.888 13.095 -1.143 1.00 0.00 N ATOM 26 CA THR A 5 -27.456 13.481 -2.516 1.00 0.00 C ATOM 27 C THR A 5 -26.122 14.213 -2.356 1.00 0.00 C ATOM 28 O THR A 5 -25.159 13.958 -3.047 1.00 0.00 O ATOM 0 H THR A 5 -28.774 13.482 -0.817 1.00 0.00 H new ATOM 31 N SER A 6 -26.093 15.127 -1.426 1.00 0.00 N ATOM 32 CA SER A 6 -24.891 15.953 -1.104 1.00 0.00 C ATOM 33 C SER A 6 -23.700 15.125 -0.607 1.00 0.00 C ATOM 34 O SER A 6 -22.564 15.542 -0.714 1.00 0.00 O ATOM 0 H SER A 6 -26.901 15.347 -0.843 1.00 0.00 H new ATOM 37 N ALA A 7 -23.946 13.986 -0.028 1.00 0.00 N ATOM 38 CA ALA A 7 -22.792 13.201 0.500 1.00 0.00 C ATOM 39 C ALA A 7 -21.816 12.909 -0.642 1.00 0.00 C ATOM 40 O ALA A 7 -20.614 12.954 -0.466 1.00 0.00 O ATOM 0 H ALA A 7 -24.868 13.570 0.102 1.00 0.00 H new ATOM 43 N VAL A 8 -22.311 12.550 -1.791 1.00 0.00 N ATOM 44 CA VAL A 8 -21.379 12.190 -2.902 1.00 0.00 C ATOM 45 C VAL A 8 -20.441 13.356 -3.216 1.00 0.00 C ATOM 46 O VAL A 8 -19.272 13.145 -3.472 1.00 0.00 O ATOM 0 H VAL A 8 -23.305 12.489 -2.011 1.00 0.00 H new ATOM 49 N GLU A 9 -20.883 14.583 -3.124 1.00 0.00 N ATOM 50 CA GLU A 9 -19.948 15.721 -3.330 1.00 0.00 C ATOM 51 C GLU A 9 -18.900 15.751 -2.205 1.00 0.00 C ATOM 52 O GLU A 9 -17.769 16.149 -2.387 1.00 0.00 O ATOM 0 H GLU A 9 -21.847 14.843 -2.916 1.00 0.00 H new ATOM 55 N SER A 10 -19.327 15.380 -1.022 1.00 0.00 N ATOM 56 CA SER A 10 -18.389 15.449 0.141 1.00 0.00 C ATOM 57 C SER A 10 -17.145 14.615 -0.168 1.00 0.00 C ATOM 58 O SER A 10 -16.037 15.029 0.073 1.00 0.00 O ATOM 0 H SER A 10 -20.265 15.039 -0.814 1.00 0.00 H new ATOM 61 N ALA A 11 -17.325 13.429 -0.662 1.00 0.00 N ATOM 62 CA ALA A 11 -16.114 12.599 -0.932 1.00 0.00 C ATOM 63 C ALA A 11 -15.248 13.308 -1.989 1.00 0.00 C ATOM 64 O ALA A 11 -14.047 13.439 -1.844 1.00 0.00 O ATOM 0 H ALA A 11 -18.224 13.003 -0.887 1.00 0.00 H new ATOM 67 N ILE A 12 -15.861 13.767 -3.044 1.00 0.00 N ATOM 68 CA ILE A 12 -15.048 14.469 -4.090 1.00 0.00 C ATOM 69 C ILE A 12 -14.404 15.723 -3.461 1.00 0.00 C ATOM 70 O ILE A 12 -13.220 15.969 -3.576 1.00 0.00 O ATOM 0 H ILE A 12 -16.861 13.693 -3.230 1.00 0.00 H new ATOM 73 N THR A 13 -15.211 16.500 -2.793 1.00 0.00 N ATOM 74 CA THR A 13 -14.688 17.744 -2.137 1.00 0.00 C ATOM 75 C THR A 13 -13.607 17.350 -1.122 1.00 0.00 C ATOM 76 O THR A 13 -12.575 17.979 -0.991 1.00 0.00 O ATOM 0 H THR A 13 -16.210 16.332 -2.670 1.00 0.00 H new ATOM 79 N ASP A 14 -13.885 16.311 -0.399 1.00 0.00 N ATOM 80 CA ASP A 14 -12.942 15.818 0.647 1.00 0.00 C ATOM 81 C ASP A 14 -12.252 14.539 0.177 1.00 0.00 C ATOM 82 O ASP A 14 -12.186 13.561 0.893 1.00 0.00 O ATOM 0 H ASP A 14 -14.743 15.767 -0.486 1.00 0.00 H new ATOM 85 N GLY A 15 -11.713 14.545 -1.012 1.00 0.00 N ATOM 86 CA GLY A 15 -11.012 13.317 -1.470 1.00 0.00 C ATOM 87 C GLY A 15 -9.852 13.061 -0.507 1.00 0.00 C ATOM 88 O GLY A 15 -9.674 11.970 -0.001 1.00 0.00 O ATOM 0 H GLY A 15 -11.727 15.325 -1.669 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.695 12.468 -1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.644 13.443 -2.488 1.00 0.00 H new ATOM 92 N GLN A 16 -9.031 14.060 -0.297 1.00 0.00 N ATOM 93 CA GLN A 16 -7.845 13.868 0.586 1.00 0.00 C ATOM 94 C GLN A 16 -8.282 13.474 1.997 1.00 0.00 C ATOM 95 O GLN A 16 -9.171 14.063 2.580 1.00 0.00 O ATOM 0 H GLN A 16 -9.131 14.993 -0.697 1.00 0.00 H new ATOM 98 N GLY A 17 -7.677 12.450 2.525 1.00 0.00 N ATOM 99 CA GLY A 17 -8.070 11.971 3.878 1.00 0.00 C ATOM 100 C GLY A 17 -7.027 12.328 4.945 1.00 0.00 C ATOM 101 O GLY A 17 -7.313 13.065 5.866 1.00 0.00 O ATOM 0 H GLY A 17 -6.927 11.923 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.031 12.407 4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.207 10.890 3.853 1.00 0.00 H new ATOM 105 N ASP A 18 -5.815 11.845 4.798 1.00 0.00 N ATOM 106 CA ASP A 18 -4.723 12.167 5.779 1.00 0.00 C ATOM 107 C ASP A 18 -3.457 11.380 5.414 1.00 0.00 C ATOM 108 O ASP A 18 -3.325 10.249 5.832 1.00 0.00 O ATOM 0 H ASP A 18 -5.531 11.234 4.032 1.00 0.00 H new ATOM 111 N MET A 19 -2.532 11.908 4.637 1.00 0.00 N ATOM 112 CA MET A 19 -1.296 11.118 4.269 1.00 0.00 C ATOM 113 C MET A 19 -1.627 9.822 3.481 1.00 0.00 C ATOM 114 O MET A 19 -0.740 9.123 3.038 1.00 0.00 O ATOM 0 H MET A 19 -2.576 12.847 4.242 1.00 0.00 H new ATOM 117 N LYS A 20 -2.878 9.522 3.253 1.00 0.00 N ATOM 118 CA LYS A 20 -3.246 8.322 2.453 1.00 0.00 C ATOM 119 C LYS A 20 -2.742 8.409 1.006 1.00 0.00 C ATOM 120 O LYS A 20 -2.412 7.414 0.391 1.00 0.00 O ATOM 0 H LYS A 20 -3.670 10.067 3.593 1.00 0.00 H new ATOM 123 N ALA A 21 -2.720 9.594 0.443 1.00 0.00 N ATOM 124 CA ALA A 21 -2.277 9.680 -0.981 1.00 0.00 C ATOM 125 C ALA A 21 -0.776 9.410 -1.138 1.00 0.00 C ATOM 126 O ALA A 21 -0.386 8.453 -1.779 1.00 0.00 O ATOM 0 H ALA A 21 -2.979 10.474 0.889 1.00 0.00 H new ATOM 129 N ILE A 22 0.081 10.198 -0.530 1.00 0.00 N ATOM 130 CA ILE A 22 1.549 9.935 -0.612 1.00 0.00 C ATOM 131 C ILE A 22 1.955 8.696 0.190 1.00 0.00 C ATOM 132 O ILE A 22 2.853 7.961 -0.172 1.00 0.00 O ATOM 0 H ILE A 22 -0.178 11.016 0.022 1.00 0.00 H new ATOM 135 N GLY A 23 1.297 8.494 1.302 1.00 0.00 N ATOM 136 CA GLY A 23 1.609 7.344 2.196 1.00 0.00 C ATOM 137 C GLY A 23 1.399 6.008 1.498 1.00 0.00 C ATOM 138 O GLY A 23 2.116 5.056 1.732 1.00 0.00 O ATOM 0 H GLY A 23 0.540 9.092 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.642 7.418 2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.978 7.393 3.084 1.00 0.00 H new ATOM 142 N GLY A 24 0.415 5.917 0.654 1.00 0.00 N ATOM 143 CA GLY A 24 0.133 4.648 -0.057 1.00 0.00 C ATOM 144 C GLY A 24 1.304 4.188 -0.925 1.00 0.00 C ATOM 145 O GLY A 24 1.565 3.007 -1.035 1.00 0.00 O ATOM 0 H GLY A 24 -0.217 6.684 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.101 3.872 0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.750 4.775 -0.683 1.00 0.00 H new ATOM 149 N TYR A 25 2.051 5.091 -1.504 1.00 0.00 N ATOM 150 CA TYR A 25 3.233 4.668 -2.307 1.00 0.00 C ATOM 151 C TYR A 25 4.355 4.118 -1.419 1.00 0.00 C ATOM 152 O TYR A 25 5.086 3.226 -1.798 1.00 0.00 O ATOM 0 H TYR A 25 1.894 6.098 -1.455 1.00 0.00 H new ATOM 155 N ILE A 26 4.510 4.687 -0.248 1.00 0.00 N ATOM 156 CA ILE A 26 5.603 4.250 0.674 1.00 0.00 C ATOM 157 C ILE A 26 5.453 2.802 1.141 1.00 0.00 C ATOM 158 O ILE A 26 6.409 2.052 1.159 1.00 0.00 O ATOM 0 H ILE A 26 3.922 5.440 0.110 1.00 0.00 H new ATOM 161 N VAL A 27 4.265 2.382 1.486 1.00 0.00 N ATOM 162 CA VAL A 27 4.070 0.966 1.905 1.00 0.00 C ATOM 163 C VAL A 27 4.273 0.025 0.723 1.00 0.00 C ATOM 164 O VAL A 27 4.812 -1.057 0.847 1.00 0.00 O ATOM 0 H VAL A 27 3.423 2.958 1.495 1.00 0.00 H new ATOM 167 N GLY A 28 3.801 0.432 -0.425 1.00 0.00 N ATOM 168 CA GLY A 28 3.910 -0.431 -1.629 1.00 0.00 C ATOM 169 C GLY A 28 5.367 -0.790 -1.908 1.00 0.00 C ATOM 170 O GLY A 28 5.667 -1.906 -2.286 1.00 0.00 O ATOM 0 H GLY A 28 3.343 1.330 -0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.328 -1.341 -1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.486 0.084 -2.491 1.00 0.00 H new ATOM 174 N ALA A 29 6.285 0.121 -1.724 1.00 0.00 N ATOM 175 CA ALA A 29 7.716 -0.196 -1.977 1.00 0.00 C ATOM 176 C ALA A 29 8.247 -1.244 -0.997 1.00 0.00 C ATOM 177 O ALA A 29 9.094 -2.043 -1.329 1.00 0.00 O ATOM 0 H ALA A 29 6.102 1.074 -1.408 1.00 0.00 H new ATOM 180 N LEU A 30 7.775 -1.242 0.216 1.00 0.00 N ATOM 181 CA LEU A 30 8.285 -2.239 1.195 1.00 0.00 C ATOM 182 C LEU A 30 7.961 -3.673 0.761 1.00 0.00 C ATOM 183 O LEU A 30 8.744 -4.580 0.961 1.00 0.00 O ATOM 0 H LEU A 30 7.065 -0.600 0.570 1.00 0.00 H new ATOM 186 N VAL A 31 6.811 -3.892 0.173 1.00 0.00 N ATOM 187 CA VAL A 31 6.414 -5.262 -0.273 1.00 0.00 C ATOM 188 C VAL A 31 7.269 -5.822 -1.418 1.00 0.00 C ATOM 189 O VAL A 31 7.566 -7.001 -1.451 1.00 0.00 O ATOM 0 H VAL A 31 6.120 -3.167 -0.019 1.00 0.00 H new ATOM 192 N ILE A 32 7.666 -5.007 -2.360 1.00 0.00 N ATOM 193 CA ILE A 32 8.491 -5.574 -3.467 1.00 0.00 C ATOM 194 C ILE A 32 9.861 -5.990 -2.931 1.00 0.00 C ATOM 195 O ILE A 32 10.409 -6.999 -3.320 1.00 0.00 O ATOM 0 H ILE A 32 7.464 -4.009 -2.413 1.00 0.00 H new ATOM 198 N LEU A 33 10.428 -5.213 -2.047 1.00 0.00 N ATOM 199 CA LEU A 33 11.772 -5.564 -1.499 1.00 0.00 C ATOM 200 C LEU A 33 11.745 -6.903 -0.755 1.00 0.00 C ATOM 201 O LEU A 33 12.697 -7.656 -0.800 1.00 0.00 O ATOM 0 H LEU A 33 10.021 -4.353 -1.681 1.00 0.00 H new ATOM 204 N ALA A 34 10.673 -7.222 -0.076 1.00 0.00 N ATOM 205 CA ALA A 34 10.624 -8.524 0.651 1.00 0.00 C ATOM 206 C ALA A 34 10.730 -9.676 -0.346 1.00 0.00 C ATOM 207 O ALA A 34 11.305 -10.710 -0.066 1.00 0.00 O ATOM 0 H ALA A 34 9.837 -6.643 0.006 1.00 0.00 H new ATOM 210 N VAL A 35 10.167 -9.502 -1.508 1.00 0.00 N ATOM 211 CA VAL A 35 10.208 -10.570 -2.540 1.00 0.00 C ATOM 212 C VAL A 35 11.653 -10.909 -2.908 1.00 0.00 C ATOM 213 O VAL A 35 11.981 -12.056 -3.142 1.00 0.00 O ATOM 0 H VAL A 35 9.674 -8.654 -1.789 1.00 0.00 H new ATOM 216 N ALA A 36 12.533 -9.943 -2.957 1.00 0.00 N ATOM 217 CA ALA A 36 13.947 -10.261 -3.303 1.00 0.00 C ATOM 218 C ALA A 36 14.535 -11.227 -2.268 1.00 0.00 C ATOM 219 O ALA A 36 15.374 -12.046 -2.583 1.00 0.00 O ATOM 0 H ALA A 36 12.336 -8.959 -2.774 1.00 0.00 H new ATOM 222 N GLY A 37 14.149 -11.105 -1.022 1.00 0.00 N ATOM 223 CA GLY A 37 14.724 -11.968 0.054 1.00 0.00 C ATOM 224 C GLY A 37 14.638 -13.451 -0.316 1.00 0.00 C ATOM 225 O GLY A 37 15.461 -14.239 0.103 1.00 0.00 O ATOM 0 H GLY A 37 13.450 -10.435 -0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.765 -11.694 0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.190 -11.793 0.988 1.00 0.00 H new ATOM 229 N LEU A 38 13.656 -13.856 -1.066 1.00 0.00 N ATOM 230 CA LEU A 38 13.542 -15.304 -1.418 1.00 0.00 C ATOM 231 C LEU A 38 14.848 -15.780 -2.066 1.00 0.00 C ATOM 232 O LEU A 38 15.227 -16.923 -1.936 1.00 0.00 O ATOM 0 H LEU A 38 12.928 -13.254 -1.451 1.00 0.00 H new ATOM 235 N ILE A 39 15.515 -14.928 -2.789 1.00 0.00 N ATOM 236 CA ILE A 39 16.777 -15.376 -3.465 1.00 0.00 C ATOM 237 C ILE A 39 17.723 -16.022 -2.427 1.00 0.00 C ATOM 238 O ILE A 39 18.327 -17.043 -2.693 1.00 0.00 O ATOM 0 H ILE A 39 15.253 -13.955 -2.944 1.00 0.00 H new ATOM 241 N TYR A 40 17.857 -15.455 -1.256 1.00 0.00 N ATOM 242 CA TYR A 40 18.762 -16.055 -0.213 1.00 0.00 C ATOM 243 C TYR A 40 18.306 -17.484 0.133 1.00 0.00 C ATOM 244 O TYR A 40 19.103 -18.336 0.472 1.00 0.00 O ATOM 0 H TYR A 40 17.380 -14.600 -0.970 1.00 0.00 H new ATOM 247 N SER A 41 17.033 -17.745 0.036 1.00 0.00 N ATOM 248 CA SER A 41 16.447 -19.094 0.327 1.00 0.00 C ATOM 249 C SER A 41 17.103 -20.203 -0.507 1.00 0.00 C ATOM 250 O SER A 41 17.088 -21.353 -0.122 1.00 0.00 O ATOM 0 H SER A 41 16.341 -17.050 -0.245 1.00 0.00 H new ATOM 253 N MET A 42 17.721 -19.884 -1.613 1.00 0.00 N ATOM 254 CA MET A 42 18.411 -20.953 -2.395 1.00 0.00 C ATOM 255 C MET A 42 19.444 -21.633 -1.477 1.00 0.00 C ATOM 256 O MET A 42 19.670 -22.826 -1.538 1.00 0.00 O ATOM 0 H MET A 42 17.779 -18.944 -2.005 1.00 0.00 H new ATOM 259 N LEU A 43 20.041 -20.859 -0.608 1.00 0.00 N ATOM 260 CA LEU A 43 21.047 -21.373 0.377 1.00 0.00 C ATOM 261 C LEU A 43 20.430 -22.478 1.255 1.00 0.00 C ATOM 262 O LEU A 43 21.073 -23.446 1.605 1.00 0.00 O ATOM 0 H LEU A 43 19.868 -19.856 -0.537 1.00 0.00 H new ATOM 265 N ARG A 44 19.163 -22.362 1.548 1.00 0.00 N ATOM 266 CA ARG A 44 18.392 -23.383 2.328 1.00 0.00 C ATOM 267 C ARG A 44 18.413 -24.772 1.667 1.00 0.00 C ATOM 268 O ARG A 44 18.340 -25.786 2.329 1.00 0.00 O ATOM 0 H ARG A 44 18.601 -21.560 1.264 1.00 0.00 H new ATOM 271 N LYS A 45 18.510 -24.802 0.360 1.00 0.00 N ATOM 272 CA LYS A 45 18.533 -26.100 -0.395 1.00 0.00 C ATOM 273 C LYS A 45 17.265 -26.934 -0.124 1.00 0.00 C ATOM 274 O LYS A 45 16.360 -26.962 -0.933 1.00 0.00 O ATOM 0 H LYS A 45 18.575 -23.970 -0.227 1.00 0.00 H new ATOM 277 N ALA A 46 17.182 -27.616 0.992 1.00 0.00 N ATOM 278 CA ALA A 46 15.965 -28.432 1.272 1.00 0.00 C ATOM 279 C ALA A 46 15.097 -27.746 2.331 1.00 0.00 C ATOM 0 H ALA A 46 17.900 -27.642 1.716 1.00 0.00 H new TER 282 ALA A 46