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+ 178:sc= 0 (180deg=-0.00898) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -36.877 16.550 5.856 1.00 0.00 N ATOM 2 CA GLY A 1 -35.996 15.874 6.850 1.00 0.00 C ATOM 3 C GLY A 1 -35.281 14.700 6.181 1.00 0.00 C ATOM 4 O GLY A 1 -35.190 13.620 6.729 1.00 0.00 O ATOM 0 H1 GLY A 1 -37.389 17.328 6.319 1.00 0.00 H new ATOM 0 H2 GLY A 1 -36.298 16.930 5.080 1.00 0.00 H new ATOM 0 H3 GLY A 1 -37.560 15.864 5.474 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -35.266 16.581 7.245 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -36.587 15.520 7.695 1.00 0.00 H new ATOM 7 N VAL A 2 -34.725 14.921 5.021 1.00 0.00 N ATOM 8 CA VAL A 2 -33.962 13.825 4.358 1.00 0.00 C ATOM 9 C VAL A 2 -32.652 14.350 3.764 1.00 0.00 C ATOM 10 O VAL A 2 -32.631 15.357 3.085 1.00 0.00 O ATOM 0 H VAL A 2 -34.765 15.802 4.508 1.00 0.00 H new ATOM 13 N ILE A 3 -31.585 13.613 3.908 1.00 0.00 N ATOM 14 CA ILE A 3 -30.324 14.020 3.226 1.00 0.00 C ATOM 15 C ILE A 3 -29.704 12.796 2.550 1.00 0.00 C ATOM 16 O ILE A 3 -29.757 11.713 3.092 1.00 0.00 O ATOM 0 H ILE A 3 -31.531 12.758 4.461 1.00 0.00 H new ATOM 19 N ASP A 4 -29.086 12.947 1.411 1.00 0.00 N ATOM 20 CA ASP A 4 -28.436 11.776 0.738 1.00 0.00 C ATOM 21 C ASP A 4 -27.738 12.210 -0.565 1.00 0.00 C ATOM 22 O ASP A 4 -26.670 11.730 -0.890 1.00 0.00 O ATOM 0 H ASP A 4 -29.000 13.833 0.912 1.00 0.00 H new ATOM 25 N THR A 5 -28.313 13.132 -1.289 1.00 0.00 N ATOM 26 CA THR A 5 -27.612 13.578 -2.521 1.00 0.00 C ATOM 27 C THR A 5 -26.270 14.161 -2.066 1.00 0.00 C ATOM 28 O THR A 5 -25.229 13.871 -2.607 1.00 0.00 O ATOM 0 H THR A 5 -29.207 13.581 -1.089 1.00 0.00 H new ATOM 31 N SER A 6 -26.323 14.990 -1.057 1.00 0.00 N ATOM 32 CA SER A 6 -25.125 15.662 -0.463 1.00 0.00 C ATOM 33 C SER A 6 -24.066 14.685 0.056 1.00 0.00 C ATOM 34 O SER A 6 -22.896 15.007 0.103 1.00 0.00 O ATOM 0 H SER A 6 -27.197 15.242 -0.595 1.00 0.00 H new ATOM 37 N ALA A 7 -24.454 13.522 0.494 1.00 0.00 N ATOM 38 CA ALA A 7 -23.425 12.598 1.051 1.00 0.00 C ATOM 39 C ALA A 7 -22.346 12.328 -0.007 1.00 0.00 C ATOM 40 O ALA A 7 -21.172 12.261 0.302 1.00 0.00 O ATOM 0 H ALA A 7 -25.413 13.175 0.493 1.00 0.00 H new ATOM 43 N VAL A 8 -22.728 12.099 -1.233 1.00 0.00 N ATOM 44 CA VAL A 8 -21.697 11.751 -2.262 1.00 0.00 C ATOM 45 C VAL A 8 -20.625 12.846 -2.387 1.00 0.00 C ATOM 46 O VAL A 8 -19.459 12.539 -2.541 1.00 0.00 O ATOM 0 H VAL A 8 -23.691 12.136 -1.567 1.00 0.00 H new ATOM 49 N GLU A 9 -20.956 14.104 -2.253 1.00 0.00 N ATOM 50 CA GLU A 9 -19.901 15.165 -2.287 1.00 0.00 C ATOM 51 C GLU A 9 -18.944 15.004 -1.091 1.00 0.00 C ATOM 52 O GLU A 9 -17.777 15.326 -1.157 1.00 0.00 O ATOM 0 H GLU A 9 -21.909 14.444 -2.122 1.00 0.00 H new ATOM 55 N SER A 10 -19.477 14.549 0.013 1.00 0.00 N ATOM 56 CA SER A 10 -18.618 14.422 1.232 1.00 0.00 C ATOM 57 C SER A 10 -17.411 13.540 0.885 1.00 0.00 C ATOM 58 O SER A 10 -16.288 13.845 1.233 1.00 0.00 O ATOM 0 H SER A 10 -20.450 14.264 0.125 1.00 0.00 H new ATOM 61 N ALA A 11 -17.636 12.441 0.218 1.00 0.00 N ATOM 62 CA ALA A 11 -16.471 11.564 -0.110 1.00 0.00 C ATOM 63 C ALA A 11 -15.492 12.356 -0.991 1.00 0.00 C ATOM 64 O ALA A 11 -14.304 12.374 -0.757 1.00 0.00 O ATOM 0 H ALA A 11 -18.547 12.117 -0.107 1.00 0.00 H new ATOM 67 N ILE A 12 -15.997 13.021 -1.993 1.00 0.00 N ATOM 68 CA ILE A 12 -15.073 13.825 -2.862 1.00 0.00 C ATOM 69 C ILE A 12 -14.378 14.862 -1.960 1.00 0.00 C ATOM 70 O ILE A 12 -13.180 15.062 -1.997 1.00 0.00 O ATOM 0 H ILE A 12 -16.984 13.048 -2.249 1.00 0.00 H new ATOM 73 N THR A 13 -15.173 15.512 -1.162 1.00 0.00 N ATOM 74 CA THR A 13 -14.628 16.553 -0.234 1.00 0.00 C ATOM 75 C THR A 13 -13.553 15.894 0.641 1.00 0.00 C ATOM 76 O THR A 13 -12.508 16.455 0.916 1.00 0.00 O ATOM 0 H THR A 13 -16.182 15.371 -1.108 1.00 0.00 H new ATOM 79 N ASP A 14 -13.838 14.702 1.081 1.00 0.00 N ATOM 80 CA ASP A 14 -12.863 13.979 1.951 1.00 0.00 C ATOM 81 C ASP A 14 -12.499 12.610 1.373 1.00 0.00 C ATOM 82 O ASP A 14 -12.682 11.591 2.009 1.00 0.00 O ATOM 0 H ASP A 14 -14.700 14.196 0.878 1.00 0.00 H new ATOM 85 N GLY A 15 -11.946 12.582 0.188 1.00 0.00 N ATOM 86 CA GLY A 15 -11.539 11.268 -0.378 1.00 0.00 C ATOM 87 C GLY A 15 -10.407 10.716 0.486 1.00 0.00 C ATOM 88 O GLY A 15 -10.432 9.584 0.924 1.00 0.00 O ATOM 0 H GLY A 15 -11.763 13.395 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.383 10.578 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.210 11.383 -1.411 1.00 0.00 H new ATOM 92 N GLN A 16 -9.370 11.501 0.657 1.00 0.00 N ATOM 93 CA GLN A 16 -8.159 11.035 1.407 1.00 0.00 C ATOM 94 C GLN A 16 -8.111 11.563 2.846 1.00 0.00 C ATOM 95 O GLN A 16 -8.979 12.284 3.294 1.00 0.00 O ATOM 0 H GLN A 16 -9.310 12.456 0.305 1.00 0.00 H new ATOM 98 N GLY A 17 -7.074 11.196 3.557 1.00 0.00 N ATOM 99 CA GLY A 17 -6.911 11.655 4.968 1.00 0.00 C ATOM 100 C GLY A 17 -5.666 12.549 5.157 1.00 0.00 C ATOM 101 O GLY A 17 -5.417 12.954 6.269 1.00 0.00 O ATOM 0 H GLY A 17 -6.327 10.592 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.800 12.207 5.273 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.834 10.787 5.623 1.00 0.00 H new ATOM 105 N ASP A 18 -4.894 12.804 4.092 1.00 0.00 N ATOM 106 CA ASP A 18 -3.606 13.637 4.137 1.00 0.00 C ATOM 107 C ASP A 18 -2.418 12.680 3.988 1.00 0.00 C ATOM 108 O ASP A 18 -2.496 11.547 4.415 1.00 0.00 O ATOM 0 H ASP A 18 -5.113 12.455 3.159 1.00 0.00 H new ATOM 111 N MET A 19 -1.322 13.104 3.383 1.00 0.00 N ATOM 112 CA MET A 19 -0.115 12.210 3.202 1.00 0.00 C ATOM 113 C MET A 19 -0.404 10.963 2.336 1.00 0.00 C ATOM 114 O MET A 19 0.497 10.208 2.029 1.00 0.00 O ATOM 0 H MET A 19 -1.210 14.043 3.002 1.00 0.00 H new ATOM 117 N LYS A 20 -1.614 10.767 1.888 1.00 0.00 N ATOM 118 CA LYS A 20 -1.908 9.614 0.993 1.00 0.00 C ATOM 119 C LYS A 20 -1.138 9.710 -0.327 1.00 0.00 C ATOM 120 O LYS A 20 -0.769 8.712 -0.914 1.00 0.00 O ATOM 0 H LYS A 20 -2.415 11.360 2.105 1.00 0.00 H new ATOM 123 N ALA A 21 -0.924 10.903 -0.825 1.00 0.00 N ATOM 124 CA ALA A 21 -0.213 10.990 -2.132 1.00 0.00 C ATOM 125 C ALA A 21 1.262 10.585 -2.013 1.00 0.00 C ATOM 126 O ALA A 21 1.688 9.624 -2.625 1.00 0.00 O ATOM 0 H ALA A 21 -1.200 11.788 -0.400 1.00 0.00 H new ATOM 129 N ILE A 22 2.048 11.263 -1.212 1.00 0.00 N ATOM 130 CA ILE A 22 3.478 10.862 -1.038 1.00 0.00 C ATOM 131 C ILE A 22 3.615 9.545 -0.273 1.00 0.00 C ATOM 132 O ILE A 22 4.496 8.746 -0.520 1.00 0.00 O ATOM 0 H ILE A 22 1.760 12.078 -0.671 1.00 0.00 H new ATOM 135 N GLY A 23 2.746 9.343 0.681 1.00 0.00 N ATOM 136 CA GLY A 23 2.784 8.116 1.524 1.00 0.00 C ATOM 137 C GLY A 23 2.601 6.848 0.702 1.00 0.00 C ATOM 138 O GLY A 23 3.183 5.821 0.995 1.00 0.00 O ATOM 0 H GLY A 23 1.995 9.993 0.915 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.736 8.070 2.053 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.001 8.173 2.281 1.00 0.00 H new ATOM 142 N GLY A 24 1.792 6.896 -0.314 1.00 0.00 N ATOM 143 CA GLY A 24 1.545 5.697 -1.153 1.00 0.00 C ATOM 144 C GLY A 24 2.811 5.171 -1.825 1.00 0.00 C ATOM 145 O GLY A 24 2.983 3.976 -1.965 1.00 0.00 O ATOM 0 H GLY A 24 1.282 7.731 -0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.114 4.910 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.808 5.941 -1.918 1.00 0.00 H new ATOM 149 N TYR A 25 3.729 6.021 -2.199 1.00 0.00 N ATOM 150 CA TYR A 25 4.997 5.524 -2.801 1.00 0.00 C ATOM 151 C TYR A 25 5.880 4.823 -1.768 1.00 0.00 C ATOM 152 O TYR A 25 6.579 3.872 -2.061 1.00 0.00 O ATOM 0 H TYR A 25 3.655 7.035 -2.114 1.00 0.00 H new ATOM 155 N ILE A 26 5.867 5.322 -0.559 1.00 0.00 N ATOM 156 CA ILE A 26 6.720 4.740 0.517 1.00 0.00 C ATOM 157 C ILE A 26 6.340 3.303 0.866 1.00 0.00 C ATOM 158 O ILE A 26 7.196 2.454 1.023 1.00 0.00 O ATOM 0 H ILE A 26 5.296 6.116 -0.270 1.00 0.00 H new ATOM 161 N VAL A 27 5.074 3.003 0.960 1.00 0.00 N ATOM 162 CA VAL A 27 4.667 1.606 1.264 1.00 0.00 C ATOM 163 C VAL A 27 5.004 0.688 0.094 1.00 0.00 C ATOM 164 O VAL A 27 5.404 -0.447 0.260 1.00 0.00 O ATOM 0 H VAL A 27 4.307 3.664 0.839 1.00 0.00 H new ATOM 167 N GLY A 28 4.799 1.182 -1.097 1.00 0.00 N ATOM 168 CA GLY A 28 5.054 0.360 -2.306 1.00 0.00 C ATOM 169 C GLY A 28 6.502 -0.124 -2.348 1.00 0.00 C ATOM 170 O GLY A 28 6.769 -1.247 -2.725 1.00 0.00 O ATOM 0 H GLY A 28 4.463 2.127 -1.282 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.381 -0.497 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.837 0.945 -3.200 1.00 0.00 H new ATOM 174 N ALA A 29 7.452 0.693 -1.978 1.00 0.00 N ATOM 175 CA ALA A 29 8.870 0.246 -2.010 1.00 0.00 C ATOM 176 C ALA A 29 9.163 -0.849 -0.985 1.00 0.00 C ATOM 177 O ALA A 29 9.975 -1.722 -1.218 1.00 0.00 O ATOM 0 H ALA A 29 7.305 1.649 -1.656 1.00 0.00 H new ATOM 180 N LEU A 30 8.527 -0.815 0.158 1.00 0.00 N ATOM 181 CA LEU A 30 8.808 -1.858 1.182 1.00 0.00 C ATOM 182 C LEU A 30 8.452 -3.258 0.683 1.00 0.00 C ATOM 183 O LEU A 30 9.154 -4.213 0.944 1.00 0.00 O ATOM 0 H LEU A 30 7.832 -0.116 0.422 1.00 0.00 H new ATOM 186 N VAL A 31 7.367 -3.397 -0.029 1.00 0.00 N ATOM 187 CA VAL A 31 6.978 -4.741 -0.529 1.00 0.00 C ATOM 188 C VAL A 31 7.910 -5.246 -1.636 1.00 0.00 C ATOM 189 O VAL A 31 8.182 -6.425 -1.724 1.00 0.00 O ATOM 0 H VAL A 31 6.736 -2.638 -0.284 1.00 0.00 H new ATOM 192 N ILE A 32 8.434 -4.379 -2.464 1.00 0.00 N ATOM 193 CA ILE A 32 9.366 -4.874 -3.515 1.00 0.00 C ATOM 194 C ILE A 32 10.590 -5.501 -2.850 1.00 0.00 C ATOM 195 O ILE A 32 11.058 -6.552 -3.231 1.00 0.00 O ATOM 0 H ILE A 32 8.261 -3.374 -2.459 1.00 0.00 H new ATOM 198 N LEU A 33 11.117 -4.834 -1.860 1.00 0.00 N ATOM 199 CA LEU A 33 12.325 -5.343 -1.150 1.00 0.00 C ATOM 200 C LEU A 33 12.069 -6.697 -0.485 1.00 0.00 C ATOM 201 O LEU A 33 12.950 -7.532 -0.425 1.00 0.00 O ATOM 0 H LEU A 33 10.757 -3.947 -1.508 1.00 0.00 H new ATOM 204 N ALA A 34 10.887 -6.943 0.010 1.00 0.00 N ATOM 205 CA ALA A 34 10.624 -8.261 0.653 1.00 0.00 C ATOM 206 C ALA A 34 10.803 -9.379 -0.375 1.00 0.00 C ATOM 207 O ALA A 34 11.231 -10.471 -0.058 1.00 0.00 O ATOM 0 H ALA A 34 10.099 -6.295 -0.002 1.00 0.00 H new ATOM 210 N VAL A 35 10.468 -9.110 -1.605 1.00 0.00 N ATOM 211 CA VAL A 35 10.599 -10.141 -2.670 1.00 0.00 C ATOM 212 C VAL A 35 12.053 -10.606 -2.803 1.00 0.00 C ATOM 213 O VAL A 35 12.311 -11.766 -3.057 1.00 0.00 O ATOM 0 H VAL A 35 10.105 -8.210 -1.921 1.00 0.00 H new ATOM 216 N ALA A 36 13.014 -9.729 -2.642 1.00 0.00 N ATOM 217 CA ALA A 36 14.437 -10.162 -2.773 1.00 0.00 C ATOM 218 C ALA A 36 14.764 -11.238 -1.731 1.00 0.00 C ATOM 219 O ALA A 36 15.581 -12.108 -1.965 1.00 0.00 O ATOM 0 H ALA A 36 12.875 -8.741 -2.428 1.00 0.00 H new ATOM 222 N GLY A 37 14.186 -11.155 -0.565 1.00 0.00 N ATOM 223 CA GLY A 37 14.508 -12.126 0.521 1.00 0.00 C ATOM 224 C GLY A 37 14.374 -13.569 0.025 1.00 0.00 C ATOM 225 O GLY A 37 15.058 -14.453 0.501 1.00 0.00 O ATOM 0 H GLY A 37 13.496 -10.447 -0.314 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.523 -11.953 0.879 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.840 -11.965 1.367 1.00 0.00 H new ATOM 229 N LEU A 38 13.502 -13.836 -0.900 1.00 0.00 N ATOM 230 CA LEU A 38 13.336 -15.236 -1.386 1.00 0.00 C ATOM 231 C LEU A 38 14.687 -15.809 -1.854 1.00 0.00 C ATOM 232 O LEU A 38 14.936 -16.984 -1.724 1.00 0.00 O ATOM 0 H LEU A 38 12.894 -13.147 -1.344 1.00 0.00 H new ATOM 235 N ILE A 39 15.540 -15.009 -2.432 1.00 0.00 N ATOM 236 CA ILE A 39 16.843 -15.573 -2.930 1.00 0.00 C ATOM 237 C ILE A 39 17.544 -16.331 -1.783 1.00 0.00 C ATOM 238 O ILE A 39 18.072 -17.407 -1.983 1.00 0.00 O ATOM 0 H ILE A 39 15.404 -14.009 -2.583 1.00 0.00 H new ATOM 241 N TYR A 40 17.541 -15.803 -0.589 1.00 0.00 N ATOM 242 CA TYR A 40 18.191 -16.521 0.558 1.00 0.00 C ATOM 243 C TYR A 40 17.522 -17.891 0.760 1.00 0.00 C ATOM 244 O TYR A 40 18.148 -18.845 1.175 1.00 0.00 O ATOM 0 H TYR A 40 17.118 -14.905 -0.353 1.00 0.00 H new ATOM 247 N SER A 41 16.254 -17.988 0.458 1.00 0.00 N ATOM 248 CA SER A 41 15.466 -19.257 0.587 1.00 0.00 C ATOM 249 C SER A 41 16.092 -20.418 -0.201 1.00 0.00 C ATOM 250 O SER A 41 15.879 -21.565 0.119 1.00 0.00 O ATOM 0 H SER A 41 15.705 -17.202 0.110 1.00 0.00 H new ATOM 253 N MET A 42 16.905 -20.149 -1.185 1.00 0.00 N ATOM 254 CA MET A 42 17.570 -21.277 -1.905 1.00 0.00 C ATOM 255 C MET A 42 18.364 -22.102 -0.881 1.00 0.00 C ATOM 256 O MET A 42 18.459 -23.311 -0.964 1.00 0.00 O ATOM 0 H MET A 42 17.137 -19.214 -1.519 1.00 0.00 H new ATOM 259 N LEU A 43 18.908 -21.434 0.100 1.00 0.00 N ATOM 260 CA LEU A 43 19.685 -22.104 1.187 1.00 0.00 C ATOM 261 C LEU A 43 18.802 -23.114 1.934 1.00 0.00 C ATOM 262 O LEU A 43 19.253 -24.168 2.338 1.00 0.00 O ATOM 0 H LEU A 43 18.845 -20.421 0.197 1.00 0.00 H new ATOM 265 N ARG A 44 17.531 -22.835 2.041 1.00 0.00 N ATOM 266 CA ARG A 44 16.527 -23.763 2.652 1.00 0.00 C ATOM 267 C ARG A 44 16.459 -25.108 1.916 1.00 0.00 C ATOM 268 O ARG A 44 16.138 -26.126 2.492 1.00 0.00 O ATOM 0 H ARG A 44 17.127 -21.958 1.714 1.00 0.00 H new ATOM 271 N LYS A 45 16.756 -25.092 0.639 1.00 0.00 N ATOM 272 CA LYS A 45 16.727 -26.341 -0.186 1.00 0.00 C ATOM 273 C LYS A 45 15.296 -26.890 -0.248 1.00 0.00 C ATOM 274 O LYS A 45 15.058 -28.066 -0.062 1.00 0.00 O ATOM 0 H LYS A 45 17.022 -24.252 0.125 1.00 0.00 H new ATOM 277 N ALA A 46 14.336 -26.043 -0.507 1.00 0.00 N ATOM 278 CA ALA A 46 12.924 -26.521 -0.580 1.00 0.00 C ATOM 279 C ALA A 46 12.196 -25.831 -1.737 1.00 0.00 C ATOM 0 H ALA A 46 14.467 -25.045 -0.671 1.00 0.00 H new TER 282 ALA A 46