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 -35.184 16.674 -1.244 1.00 0.00 N ATOM 2 CA GLY A 1 -34.829 16.347 0.166 1.00 0.00 C ATOM 3 C GLY A 1 -33.307 16.338 0.326 1.00 0.00 C ATOM 4 O GLY A 1 -32.598 15.712 -0.438 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.219 16.679 -1.349 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.806 17.612 -1.489 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.775 15.960 -1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -35.271 17.079 0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -35.239 15.374 0.438 1.00 0.00 H new ATOM 7 N VAL A 2 -32.798 17.027 1.310 1.00 0.00 N ATOM 8 CA VAL A 2 -31.321 17.061 1.520 1.00 0.00 C ATOM 9 C VAL A 2 -30.955 16.161 2.701 1.00 0.00 C ATOM 10 O VAL A 2 -30.056 16.450 3.466 1.00 0.00 O ATOM 0 H VAL A 2 -33.342 17.570 1.980 1.00 0.00 H new ATOM 13 N ILE A 3 -31.636 15.056 2.833 1.00 0.00 N ATOM 14 CA ILE A 3 -31.351 14.085 3.926 1.00 0.00 C ATOM 15 C ILE A 3 -30.469 12.946 3.394 1.00 0.00 C ATOM 16 O ILE A 3 -30.340 11.923 4.032 1.00 0.00 O ATOM 0 H ILE A 3 -32.397 14.780 2.213 1.00 0.00 H new ATOM 19 N ASP A 4 -29.831 13.132 2.258 1.00 0.00 N ATOM 20 CA ASP A 4 -28.924 12.076 1.694 1.00 0.00 C ATOM 21 C ASP A 4 -28.314 12.520 0.343 1.00 0.00 C ATOM 22 O ASP A 4 -27.252 12.062 -0.029 1.00 0.00 O ATOM 0 H ASP A 4 -29.901 13.978 1.693 1.00 0.00 H new ATOM 25 N THR A 5 -28.953 13.419 -0.379 1.00 0.00 N ATOM 26 CA THR A 5 -28.316 13.850 -1.658 1.00 0.00 C ATOM 27 C THR A 5 -26.964 14.449 -1.269 1.00 0.00 C ATOM 28 O THR A 5 -25.939 14.146 -1.833 1.00 0.00 O ATOM 0 H THR A 5 -29.847 13.852 -0.148 1.00 0.00 H new ATOM 31 N SER A 6 -26.994 15.295 -0.274 1.00 0.00 N ATOM 32 CA SER A 6 -25.795 15.990 0.290 1.00 0.00 C ATOM 33 C SER A 6 -24.724 15.035 0.824 1.00 0.00 C ATOM 34 O SER A 6 -23.554 15.359 0.850 1.00 0.00 O ATOM 0 H SER A 6 -27.860 15.548 0.201 1.00 0.00 H new ATOM 37 N ALA A 7 -25.114 13.886 1.290 1.00 0.00 N ATOM 38 CA ALA A 7 -24.085 12.968 1.861 1.00 0.00 C ATOM 39 C ALA A 7 -23.026 12.678 0.798 1.00 0.00 C ATOM 40 O ALA A 7 -21.850 12.591 1.091 1.00 0.00 O ATOM 0 H ALA A 7 -26.075 13.544 1.303 1.00 0.00 H new ATOM 43 N VAL A 8 -23.429 12.465 -0.420 1.00 0.00 N ATOM 44 CA VAL A 8 -22.414 12.112 -1.456 1.00 0.00 C ATOM 45 C VAL A 8 -21.344 13.204 -1.532 1.00 0.00 C ATOM 46 O VAL A 8 -20.174 12.905 -1.656 1.00 0.00 O ATOM 0 H VAL A 8 -24.395 12.517 -0.743 1.00 0.00 H new ATOM 49 N GLU A 9 -21.687 14.456 -1.364 1.00 0.00 N ATOM 50 CA GLU A 9 -20.627 15.502 -1.322 1.00 0.00 C ATOM 51 C GLU A 9 -19.745 15.292 -0.084 1.00 0.00 C ATOM 52 O GLU A 9 -18.567 15.567 -0.086 1.00 0.00 O ATOM 0 H GLU A 9 -22.643 14.794 -1.256 1.00 0.00 H new ATOM 55 N SER A 10 -20.348 14.843 0.991 1.00 0.00 N ATOM 56 CA SER A 10 -19.546 14.674 2.239 1.00 0.00 C ATOM 57 C SER A 10 -18.379 13.734 1.946 1.00 0.00 C ATOM 58 O SER A 10 -17.258 13.993 2.318 1.00 0.00 O ATOM 0 H SER A 10 -21.335 14.593 1.057 1.00 0.00 H new ATOM 61 N ALA A 11 -18.636 12.632 1.305 1.00 0.00 N ATOM 62 CA ALA A 11 -17.502 11.705 1.041 1.00 0.00 C ATOM 63 C ALA A 11 -16.477 12.434 0.162 1.00 0.00 C ATOM 64 O ALA A 11 -15.305 12.408 0.413 1.00 0.00 O ATOM 0 H ALA A 11 -19.550 12.337 0.961 1.00 0.00 H new ATOM 67 N ILE A 12 -16.935 13.083 -0.865 1.00 0.00 N ATOM 68 CA ILE A 12 -15.956 13.815 -1.739 1.00 0.00 C ATOM 69 C ILE A 12 -15.214 14.867 -0.882 1.00 0.00 C ATOM 70 O ILE A 12 -14.004 14.977 -0.888 1.00 0.00 O ATOM 0 H ILE A 12 -17.915 13.145 -1.141 1.00 0.00 H new ATOM 73 N THR A 13 -15.982 15.623 -0.152 1.00 0.00 N ATOM 74 CA THR A 13 -15.392 16.687 0.732 1.00 0.00 C ATOM 75 C THR A 13 -14.438 16.032 1.744 1.00 0.00 C ATOM 76 O THR A 13 -13.359 16.510 2.031 1.00 0.00 O ATOM 0 H THR A 13 -16.999 15.556 -0.123 1.00 0.00 H new ATOM 79 N ASP A 14 -14.871 14.931 2.269 1.00 0.00 N ATOM 80 CA ASP A 14 -14.085 14.157 3.274 1.00 0.00 C ATOM 81 C ASP A 14 -13.630 12.841 2.649 1.00 0.00 C ATOM 82 O ASP A 14 -13.768 11.787 3.240 1.00 0.00 O ATOM 0 H ASP A 14 -15.773 14.514 2.038 1.00 0.00 H new ATOM 85 N GLY A 15 -13.124 12.873 1.446 1.00 0.00 N ATOM 86 CA GLY A 15 -12.720 11.592 0.810 1.00 0.00 C ATOM 87 C GLY A 15 -11.625 10.931 1.633 1.00 0.00 C ATOM 88 O GLY A 15 -11.840 9.874 2.185 1.00 0.00 O ATOM 0 H GLY A 15 -12.976 13.713 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -13.580 10.927 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -12.365 11.775 -0.204 1.00 0.00 H new ATOM 92 N GLN A 16 -10.481 11.591 1.725 1.00 0.00 N ATOM 93 CA GLN A 16 -9.295 11.078 2.512 1.00 0.00 C ATOM 94 C GLN A 16 -7.968 11.742 2.099 1.00 0.00 C ATOM 95 O GLN A 16 -7.119 11.123 1.490 1.00 0.00 O ATOM 0 H GLN A 16 -10.317 12.491 1.273 1.00 0.00 H new ATOM 98 N GLY A 17 -7.754 12.982 2.462 1.00 0.00 N ATOM 99 CA GLY A 17 -6.458 13.643 2.121 1.00 0.00 C ATOM 100 C GLY A 17 -5.631 13.772 3.404 1.00 0.00 C ATOM 101 O GLY A 17 -6.027 14.446 4.330 1.00 0.00 O ATOM 0 H GLY A 17 -8.417 13.562 2.977 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.917 13.057 1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.636 14.625 1.684 1.00 0.00 H new ATOM 105 N ASP A 18 -4.473 13.159 3.442 1.00 0.00 N ATOM 106 CA ASP A 18 -3.575 13.242 4.642 1.00 0.00 C ATOM 107 C ASP A 18 -2.350 12.329 4.462 1.00 0.00 C ATOM 108 O ASP A 18 -2.388 11.175 4.823 1.00 0.00 O ATOM 0 H ASP A 18 -4.103 12.593 2.678 1.00 0.00 H new ATOM 111 N MET A 19 -1.254 12.800 3.896 1.00 0.00 N ATOM 112 CA MET A 19 -0.050 11.908 3.698 1.00 0.00 C ATOM 113 C MET A 19 -0.361 10.679 2.806 1.00 0.00 C ATOM 114 O MET A 19 0.525 9.932 2.444 1.00 0.00 O ATOM 0 H MET A 19 -1.140 13.758 3.564 1.00 0.00 H new ATOM 117 N LYS A 20 -1.590 10.488 2.406 1.00 0.00 N ATOM 118 CA LYS A 20 -1.933 9.360 1.508 1.00 0.00 C ATOM 119 C LYS A 20 -1.229 9.459 0.151 1.00 0.00 C ATOM 120 O LYS A 20 -0.883 8.465 -0.456 1.00 0.00 O ATOM 0 H LYS A 20 -2.379 11.078 2.671 1.00 0.00 H new ATOM 123 N ALA A 21 -1.058 10.658 -0.348 1.00 0.00 N ATOM 124 CA ALA A 21 -0.422 10.767 -1.694 1.00 0.00 C ATOM 125 C ALA A 21 1.065 10.398 -1.663 1.00 0.00 C ATOM 126 O ALA A 21 1.474 9.444 -2.297 1.00 0.00 O ATOM 0 H ALA A 21 -1.321 11.536 0.100 1.00 0.00 H new ATOM 129 N ILE A 22 1.886 11.090 -0.905 1.00 0.00 N ATOM 130 CA ILE A 22 3.328 10.716 -0.813 1.00 0.00 C ATOM 131 C ILE A 22 3.532 9.409 -0.046 1.00 0.00 C ATOM 132 O ILE A 22 4.405 8.617 -0.342 1.00 0.00 O ATOM 0 H ILE A 22 1.614 11.899 -0.346 1.00 0.00 H new ATOM 135 N GLY A 23 2.724 9.207 0.960 1.00 0.00 N ATOM 136 CA GLY A 23 2.828 7.988 1.808 1.00 0.00 C ATOM 137 C GLY A 23 2.597 6.718 1.000 1.00 0.00 C ATOM 138 O GLY A 23 3.204 5.697 1.247 1.00 0.00 O ATOM 0 H GLY A 23 1.981 9.850 1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.814 7.950 2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.098 8.043 2.616 1.00 0.00 H new ATOM 142 N GLY A 24 1.723 6.767 0.037 1.00 0.00 N ATOM 143 CA GLY A 24 1.435 5.576 -0.796 1.00 0.00 C ATOM 144 C GLY A 24 2.659 5.085 -1.567 1.00 0.00 C ATOM 145 O GLY A 24 2.848 3.898 -1.737 1.00 0.00 O ATOM 0 H GLY A 24 1.188 7.599 -0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.066 4.773 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.639 5.815 -1.501 1.00 0.00 H new ATOM 149 N TYR A 25 3.527 5.966 -1.990 1.00 0.00 N ATOM 150 CA TYR A 25 4.769 5.531 -2.688 1.00 0.00 C ATOM 151 C TYR A 25 5.728 4.802 -1.740 1.00 0.00 C ATOM 152 O TYR A 25 6.396 3.854 -2.101 1.00 0.00 O ATOM 0 H TYR A 25 3.426 6.975 -1.880 1.00 0.00 H new ATOM 155 N ILE A 26 5.814 5.294 -0.526 1.00 0.00 N ATOM 156 CA ILE A 26 6.747 4.705 0.484 1.00 0.00 C ATOM 157 C ILE A 26 6.419 3.255 0.838 1.00 0.00 C ATOM 158 O ILE A 26 7.298 2.422 0.924 1.00 0.00 O ATOM 0 H ILE A 26 5.270 6.088 -0.190 1.00 0.00 H new ATOM 161 N VAL A 27 5.170 2.925 1.014 1.00 0.00 N ATOM 162 CA VAL A 27 4.814 1.514 1.321 1.00 0.00 C ATOM 163 C VAL A 27 5.081 0.615 0.117 1.00 0.00 C ATOM 164 O VAL A 27 5.500 -0.519 0.243 1.00 0.00 O ATOM 0 H VAL A 27 4.382 3.571 0.958 1.00 0.00 H new ATOM 167 N GLY A 28 4.800 1.120 -1.054 1.00 0.00 N ATOM 168 CA GLY A 28 4.988 0.310 -2.285 1.00 0.00 C ATOM 169 C GLY A 28 6.431 -0.172 -2.410 1.00 0.00 C ATOM 170 O GLY A 28 6.676 -1.287 -2.820 1.00 0.00 O ATOM 0 H GLY A 28 4.447 2.064 -1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.315 -0.547 -2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.723 0.904 -3.159 1.00 0.00 H new ATOM 174 N ALA A 29 7.395 0.638 -2.061 1.00 0.00 N ATOM 175 CA ALA A 29 8.815 0.204 -2.165 1.00 0.00 C ATOM 176 C ALA A 29 9.138 -0.940 -1.203 1.00 0.00 C ATOM 177 O ALA A 29 9.945 -1.796 -1.496 1.00 0.00 O ATOM 0 H ALA A 29 7.257 1.585 -1.707 1.00 0.00 H new ATOM 180 N LEU A 30 8.525 -0.961 -0.053 1.00 0.00 N ATOM 181 CA LEU A 30 8.807 -2.049 0.923 1.00 0.00 C ATOM 182 C LEU A 30 8.452 -3.428 0.356 1.00 0.00 C ATOM 183 O LEU A 30 9.135 -4.402 0.604 1.00 0.00 O ATOM 0 H LEU A 30 7.840 -0.270 0.253 1.00 0.00 H new ATOM 186 N VAL A 31 7.388 -3.520 -0.395 1.00 0.00 N ATOM 187 CA VAL A 31 6.955 -4.822 -0.983 1.00 0.00 C ATOM 188 C VAL A 31 7.940 -5.405 -2.005 1.00 0.00 C ATOM 189 O VAL A 31 8.127 -6.604 -2.068 1.00 0.00 O ATOM 0 H VAL A 31 6.787 -2.730 -0.631 1.00 0.00 H new ATOM 192 N ILE A 32 8.571 -4.588 -2.807 1.00 0.00 N ATOM 193 CA ILE A 32 9.519 -5.188 -3.791 1.00 0.00 C ATOM 194 C ILE A 32 10.732 -5.777 -3.059 1.00 0.00 C ATOM 195 O ILE A 32 11.251 -6.807 -3.438 1.00 0.00 O ATOM 0 H ILE A 32 8.478 -3.572 -2.826 1.00 0.00 H new ATOM 198 N LEU A 33 11.201 -5.125 -2.023 1.00 0.00 N ATOM 199 CA LEU A 33 12.389 -5.641 -1.288 1.00 0.00 C ATOM 200 C LEU A 33 12.139 -7.032 -0.700 1.00 0.00 C ATOM 201 O LEU A 33 13.027 -7.861 -0.674 1.00 0.00 O ATOM 0 H LEU A 33 10.809 -4.257 -1.657 1.00 0.00 H new ATOM 204 N ALA A 34 10.950 -7.310 -0.226 1.00 0.00 N ATOM 205 CA ALA A 34 10.680 -8.659 0.354 1.00 0.00 C ATOM 206 C ALA A 34 10.841 -9.732 -0.717 1.00 0.00 C ATOM 207 O ALA A 34 11.268 -10.838 -0.448 1.00 0.00 O ATOM 0 H ALA A 34 10.160 -6.665 -0.216 1.00 0.00 H new ATOM 210 N VAL A 35 10.490 -9.418 -1.930 1.00 0.00 N ATOM 211 CA VAL A 35 10.602 -10.407 -3.032 1.00 0.00 C ATOM 212 C VAL A 35 12.052 -10.862 -3.193 1.00 0.00 C ATOM 213 O VAL A 35 12.313 -12.014 -3.479 1.00 0.00 O ATOM 0 H VAL A 35 10.126 -8.506 -2.207 1.00 0.00 H new ATOM 216 N ALA A 36 13.008 -9.988 -3.006 1.00 0.00 N ATOM 217 CA ALA A 36 14.428 -10.415 -3.147 1.00 0.00 C ATOM 218 C ALA A 36 14.737 -11.521 -2.131 1.00 0.00 C ATOM 219 O ALA A 36 15.553 -12.386 -2.378 1.00 0.00 O ATOM 0 H ALA A 36 12.867 -9.007 -2.764 1.00 0.00 H new ATOM 222 N GLY A 37 14.145 -11.472 -0.963 1.00 0.00 N ATOM 223 CA GLY A 37 14.452 -12.475 0.098 1.00 0.00 C ATOM 224 C GLY A 37 14.322 -13.900 -0.437 1.00 0.00 C ATOM 225 O GLY A 37 14.997 -14.796 0.029 1.00 0.00 O ATOM 0 H GLY A 37 13.454 -10.770 -0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.463 -12.315 0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.774 -12.336 0.941 1.00 0.00 H new ATOM 229 N LEU A 38 13.463 -14.140 -1.382 1.00 0.00 N ATOM 230 CA LEU A 38 13.300 -15.524 -1.908 1.00 0.00 C ATOM 231 C LEU A 38 14.663 -16.083 -2.347 1.00 0.00 C ATOM 232 O LEU A 38 14.916 -17.261 -2.238 1.00 0.00 O ATOM 0 H LEU A 38 12.864 -13.438 -1.816 1.00 0.00 H new ATOM 235 N ILE A 39 15.530 -15.263 -2.870 1.00 0.00 N ATOM 236 CA ILE A 39 16.855 -15.801 -3.331 1.00 0.00 C ATOM 237 C ILE A 39 17.538 -16.576 -2.179 1.00 0.00 C ATOM 238 O ILE A 39 18.085 -17.639 -2.395 1.00 0.00 O ATOM 0 H ILE A 39 15.390 -14.261 -3.000 1.00 0.00 H new ATOM 241 N TYR A 40 17.511 -16.078 -0.969 1.00 0.00 N ATOM 242 CA TYR A 40 18.159 -16.817 0.173 1.00 0.00 C ATOM 243 C TYR A 40 17.521 -18.207 0.336 1.00 0.00 C ATOM 244 O TYR A 40 18.163 -19.158 0.737 1.00 0.00 O ATOM 0 H TYR A 40 17.071 -15.193 -0.716 1.00 0.00 H new ATOM 247 N SER A 41 16.267 -18.329 0.014 1.00 0.00 N ATOM 248 CA SER A 41 15.513 -19.620 0.106 1.00 0.00 C ATOM 249 C SER A 41 16.196 -20.750 -0.680 1.00 0.00 C ATOM 250 O SER A 41 16.011 -21.908 -0.374 1.00 0.00 O ATOM 0 H SER A 41 15.702 -17.551 -0.326 1.00 0.00 H new ATOM 253 N MET A 42 17.014 -20.447 -1.648 1.00 0.00 N ATOM 254 CA MET A 42 17.724 -21.547 -2.369 1.00 0.00 C ATOM 255 C MET A 42 18.520 -22.379 -1.349 1.00 0.00 C ATOM 256 O MET A 42 18.645 -23.583 -1.463 1.00 0.00 O ATOM 0 H MET A 42 17.222 -19.502 -1.970 1.00 0.00 H new ATOM 259 N LEU A 43 19.036 -21.721 -0.344 1.00 0.00 N ATOM 260 CA LEU A 43 19.813 -22.395 0.744 1.00 0.00 C ATOM 261 C LEU A 43 18.968 -23.466 1.449 1.00 0.00 C ATOM 262 O LEU A 43 19.456 -24.512 1.828 1.00 0.00 O ATOM 0 H LEU A 43 18.949 -20.711 -0.228 1.00 0.00 H new ATOM 265 N ARG A 44 17.689 -23.233 1.563 1.00 0.00 N ATOM 266 CA ARG A 44 16.716 -24.201 2.160 1.00 0.00 C ATOM 267 C ARG A 44 16.668 -25.518 1.369 1.00 0.00 C ATOM 268 O ARG A 44 16.326 -26.560 1.890 1.00 0.00 O ATOM 0 H ARG A 44 17.255 -22.365 1.250 1.00 0.00 H new ATOM 271 N LYS A 45 16.993 -25.461 0.101 1.00 0.00 N ATOM 272 CA LYS A 45 16.956 -26.683 -0.759 1.00 0.00 C ATOM 273 C LYS A 45 17.834 -27.799 -0.177 1.00 0.00 C ATOM 274 O LYS A 45 17.492 -28.963 -0.248 1.00 0.00 O ATOM 0 H LYS A 45 17.285 -24.610 -0.379 1.00 0.00 H new ATOM 277 N ALA A 46 18.959 -27.465 0.393 1.00 0.00 N ATOM 278 CA ALA A 46 19.837 -28.526 0.969 1.00 0.00 C ATOM 279 C ALA A 46 19.870 -28.422 2.496 1.00 0.00 C ATOM 0 H ALA A 46 19.308 -26.511 0.485 1.00 0.00 H new TER 282 ALA A 46