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+ -168:sc= -0.0372 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -34.913 16.205 -0.159 1.00 0.00 N ATOM 2 CA GLY A 1 -34.858 15.968 1.310 1.00 0.00 C ATOM 3 C GLY A 1 -33.482 16.370 1.843 1.00 0.00 C ATOM 4 O GLY A 1 -33.338 16.753 2.988 1.00 0.00 O ATOM 0 H1 GLY A 1 -35.897 16.128 -0.487 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.551 17.157 -0.371 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.329 15.496 -0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -35.636 16.544 1.811 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -35.050 14.917 1.527 1.00 0.00 H new ATOM 7 N VAL A 2 -32.462 16.255 1.033 1.00 0.00 N ATOM 8 CA VAL A 2 -31.089 16.599 1.510 1.00 0.00 C ATOM 9 C VAL A 2 -30.739 15.751 2.741 1.00 0.00 C ATOM 10 O VAL A 2 -29.883 16.099 3.530 1.00 0.00 O ATOM 0 H VAL A 2 -32.519 15.939 0.065 1.00 0.00 H new ATOM 13 N ILE A 3 -31.379 14.621 2.881 1.00 0.00 N ATOM 14 CA ILE A 3 -31.109 13.689 4.011 1.00 0.00 C ATOM 15 C ILE A 3 -30.234 12.522 3.527 1.00 0.00 C ATOM 16 O ILE A 3 -30.090 11.530 4.211 1.00 0.00 O ATOM 0 H ILE A 3 -32.101 14.297 2.237 1.00 0.00 H new ATOM 19 N ASP A 4 -29.628 12.653 2.370 1.00 0.00 N ATOM 20 CA ASP A 4 -28.739 11.573 1.829 1.00 0.00 C ATOM 21 C ASP A 4 -28.138 11.975 0.463 1.00 0.00 C ATOM 22 O ASP A 4 -27.078 11.509 0.094 1.00 0.00 O ATOM 0 H ASP A 4 -29.713 13.473 1.769 1.00 0.00 H new ATOM 25 N THR A 5 -28.780 12.859 -0.271 1.00 0.00 N ATOM 26 CA THR A 5 -28.158 13.268 -1.559 1.00 0.00 C ATOM 27 C THR A 5 -26.806 13.888 -1.196 1.00 0.00 C ATOM 28 O THR A 5 -25.785 13.578 -1.767 1.00 0.00 O ATOM 0 H THR A 5 -29.672 13.296 -0.040 1.00 0.00 H new ATOM 31 N SER A 6 -26.823 14.759 -0.223 1.00 0.00 N ATOM 32 CA SER A 6 -25.608 15.461 0.291 1.00 0.00 C ATOM 33 C SER A 6 -24.532 14.507 0.816 1.00 0.00 C ATOM 34 O SER A 6 -23.360 14.826 0.810 1.00 0.00 O ATOM 0 H SER A 6 -27.679 15.026 0.263 1.00 0.00 H new ATOM 37 N ALA A 7 -24.913 13.369 1.316 1.00 0.00 N ATOM 38 CA ALA A 7 -23.870 12.464 1.877 1.00 0.00 C ATOM 39 C ALA A 7 -22.838 12.144 0.787 1.00 0.00 C ATOM 40 O ALA A 7 -21.653 12.080 1.050 1.00 0.00 O ATOM 0 H ALA A 7 -25.874 13.030 1.362 1.00 0.00 H new ATOM 43 N VAL A 8 -23.271 11.881 -0.416 1.00 0.00 N ATOM 44 CA VAL A 8 -22.281 11.494 -1.470 1.00 0.00 C ATOM 45 C VAL A 8 -21.227 12.592 -1.686 1.00 0.00 C ATOM 46 O VAL A 8 -20.065 12.288 -1.864 1.00 0.00 O ATOM 0 H VAL A 8 -24.246 11.915 -0.714 1.00 0.00 H new ATOM 49 N GLU A 9 -21.565 13.854 -1.596 1.00 0.00 N ATOM 50 CA GLU A 9 -20.512 14.911 -1.709 1.00 0.00 C ATOM 51 C GLU A 9 -19.544 14.824 -0.517 1.00 0.00 C ATOM 52 O GLU A 9 -18.374 15.130 -0.611 1.00 0.00 O ATOM 0 H GLU A 9 -22.515 14.197 -1.451 1.00 0.00 H new ATOM 55 N SER A 10 -20.079 14.457 0.620 1.00 0.00 N ATOM 56 CA SER A 10 -19.219 14.410 1.839 1.00 0.00 C ATOM 57 C SER A 10 -18.031 13.487 1.565 1.00 0.00 C ATOM 58 O SER A 10 -16.910 13.797 1.888 1.00 0.00 O ATOM 0 H SER A 10 -21.055 14.193 0.756 1.00 0.00 H new ATOM 61 N ALA A 11 -18.277 12.342 1.004 1.00 0.00 N ATOM 62 CA ALA A 11 -17.129 11.420 0.760 1.00 0.00 C ATOM 63 C ALA A 11 -16.132 12.108 -0.185 1.00 0.00 C ATOM 64 O ALA A 11 -14.945 12.107 0.038 1.00 0.00 O ATOM 0 H ALA A 11 -19.194 12.006 0.709 1.00 0.00 H new ATOM 67 N ILE A 12 -16.627 12.693 -1.236 1.00 0.00 N ATOM 68 CA ILE A 12 -15.684 13.384 -2.174 1.00 0.00 C ATOM 69 C ILE A 12 -14.958 14.501 -1.398 1.00 0.00 C ATOM 70 O ILE A 12 -13.750 14.643 -1.441 1.00 0.00 O ATOM 0 H ILE A 12 -17.615 12.727 -1.488 1.00 0.00 H new ATOM 73 N THR A 13 -15.727 15.282 -0.695 1.00 0.00 N ATOM 74 CA THR A 13 -15.133 16.405 0.104 1.00 0.00 C ATOM 75 C THR A 13 -14.141 15.825 1.127 1.00 0.00 C ATOM 76 O THR A 13 -13.063 16.340 1.355 1.00 0.00 O ATOM 0 H THR A 13 -16.742 15.197 -0.635 1.00 0.00 H new ATOM 79 N ASP A 14 -14.548 14.756 1.739 1.00 0.00 N ATOM 80 CA ASP A 14 -13.732 14.063 2.779 1.00 0.00 C ATOM 81 C ASP A 14 -13.219 12.727 2.243 1.00 0.00 C ATOM 82 O ASP A 14 -13.300 11.717 2.917 1.00 0.00 O ATOM 0 H ASP A 14 -15.448 14.313 1.557 1.00 0.00 H new ATOM 85 N GLY A 15 -12.697 12.698 1.042 1.00 0.00 N ATOM 86 CA GLY A 15 -12.200 11.391 0.529 1.00 0.00 C ATOM 87 C GLY A 15 -11.139 10.883 1.503 1.00 0.00 C ATOM 88 O GLY A 15 -11.291 9.823 2.066 1.00 0.00 O ATOM 0 H GLY A 15 -12.596 13.496 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -13.019 10.676 0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.778 11.507 -0.469 1.00 0.00 H new ATOM 92 N GLN A 16 -10.100 11.688 1.715 1.00 0.00 N ATOM 93 CA GLN A 16 -8.971 11.366 2.679 1.00 0.00 C ATOM 94 C GLN A 16 -7.654 12.068 2.288 1.00 0.00 C ATOM 95 O GLN A 16 -6.776 11.459 1.718 1.00 0.00 O ATOM 0 H GLN A 16 -9.987 12.585 1.242 1.00 0.00 H new ATOM 98 N GLY A 17 -7.461 13.324 2.620 1.00 0.00 N ATOM 99 CA GLY A 17 -6.155 13.970 2.276 1.00 0.00 C ATOM 100 C GLY A 17 -5.297 14.027 3.544 1.00 0.00 C ATOM 101 O GLY A 17 -5.601 14.753 4.468 1.00 0.00 O ATOM 0 H GLY A 17 -8.135 13.918 3.103 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.645 13.403 1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.320 14.974 1.884 1.00 0.00 H new ATOM 105 N ASP A 18 -4.204 13.307 3.576 1.00 0.00 N ATOM 106 CA ASP A 18 -3.297 13.355 4.767 1.00 0.00 C ATOM 107 C ASP A 18 -2.075 12.473 4.512 1.00 0.00 C ATOM 108 O ASP A 18 -2.091 11.315 4.877 1.00 0.00 O ATOM 0 H ASP A 18 -3.899 12.686 2.827 1.00 0.00 H new ATOM 111 N MET A 19 -1.032 12.947 3.863 1.00 0.00 N ATOM 112 CA MET A 19 0.158 12.071 3.576 1.00 0.00 C ATOM 113 C MET A 19 -0.203 10.805 2.764 1.00 0.00 C ATOM 114 O MET A 19 0.664 10.031 2.408 1.00 0.00 O ATOM 0 H MET A 19 -0.953 13.904 3.519 1.00 0.00 H new ATOM 117 N LYS A 20 -1.444 10.615 2.409 1.00 0.00 N ATOM 118 CA LYS A 20 -1.825 9.454 1.568 1.00 0.00 C ATOM 119 C LYS A 20 -1.151 9.496 0.193 1.00 0.00 C ATOM 120 O LYS A 20 -0.832 8.478 -0.388 1.00 0.00 O ATOM 0 H LYS A 20 -2.218 11.225 2.671 1.00 0.00 H new ATOM 123 N ALA A 21 -0.981 10.676 -0.351 1.00 0.00 N ATOM 124 CA ALA A 21 -0.378 10.741 -1.713 1.00 0.00 C ATOM 125 C ALA A 21 1.105 10.353 -1.711 1.00 0.00 C ATOM 126 O ALA A 21 1.488 9.385 -2.339 1.00 0.00 O ATOM 0 H ALA A 21 -1.226 11.570 0.075 1.00 0.00 H new ATOM 129 N ILE A 22 1.949 11.050 -0.991 1.00 0.00 N ATOM 130 CA ILE A 22 3.389 10.662 -0.932 1.00 0.00 C ATOM 131 C ILE A 22 3.598 9.364 -0.150 1.00 0.00 C ATOM 132 O ILE A 22 4.463 8.565 -0.445 1.00 0.00 O ATOM 0 H ILE A 22 1.701 11.872 -0.441 1.00 0.00 H new ATOM 135 N GLY A 23 2.806 9.182 0.871 1.00 0.00 N ATOM 136 CA GLY A 23 2.926 7.975 1.733 1.00 0.00 C ATOM 137 C GLY A 23 2.702 6.691 0.946 1.00 0.00 C ATOM 138 O GLY A 23 3.325 5.680 1.203 1.00 0.00 O ATOM 0 H GLY A 23 2.069 9.831 1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.915 7.953 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.201 8.035 2.544 1.00 0.00 H new ATOM 142 N GLY A 24 1.813 6.710 -0.003 1.00 0.00 N ATOM 143 CA GLY A 24 1.529 5.497 -0.810 1.00 0.00 C ATOM 144 C GLY A 24 2.744 5.002 -1.585 1.00 0.00 C ATOM 145 O GLY A 24 2.945 3.811 -1.727 1.00 0.00 O ATOM 0 H GLY A 24 1.262 7.530 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.176 4.703 -0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.722 5.713 -1.510 1.00 0.00 H new ATOM 149 N TYR A 25 3.599 5.878 -2.044 1.00 0.00 N ATOM 150 CA TYR A 25 4.827 5.424 -2.746 1.00 0.00 C ATOM 151 C TYR A 25 5.791 4.728 -1.783 1.00 0.00 C ATOM 152 O TYR A 25 6.446 3.758 -2.112 1.00 0.00 O ATOM 0 H TYR A 25 3.496 6.889 -1.961 1.00 0.00 H new ATOM 155 N ILE A 26 5.893 5.267 -0.592 1.00 0.00 N ATOM 156 CA ILE A 26 6.826 4.711 0.432 1.00 0.00 C ATOM 157 C ILE A 26 6.477 3.282 0.841 1.00 0.00 C ATOM 158 O ILE A 26 7.343 2.437 0.949 1.00 0.00 O ATOM 0 H ILE A 26 5.360 6.081 -0.284 1.00 0.00 H new ATOM 161 N VAL A 27 5.222 2.982 1.034 1.00 0.00 N ATOM 162 CA VAL A 27 4.845 1.591 1.395 1.00 0.00 C ATOM 163 C VAL A 27 5.102 0.653 0.219 1.00 0.00 C ATOM 164 O VAL A 27 5.522 -0.477 0.374 1.00 0.00 O ATOM 0 H VAL A 27 4.445 3.639 0.957 1.00 0.00 H new ATOM 167 N GLY A 28 4.803 1.126 -0.961 1.00 0.00 N ATOM 168 CA GLY A 28 4.971 0.286 -2.175 1.00 0.00 C ATOM 169 C GLY A 28 6.410 -0.201 -2.320 1.00 0.00 C ATOM 170 O GLY A 28 6.646 -1.323 -2.711 1.00 0.00 O ATOM 0 H GLY A 28 4.447 2.066 -1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.299 -0.571 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.689 0.859 -3.058 1.00 0.00 H new ATOM 174 N ALA A 29 7.386 0.612 -2.022 1.00 0.00 N ATOM 175 CA ALA A 29 8.799 0.159 -2.155 1.00 0.00 C ATOM 176 C ALA A 29 9.152 -0.950 -1.159 1.00 0.00 C ATOM 177 O ALA A 29 9.953 -1.816 -1.445 1.00 0.00 O ATOM 0 H ALA A 29 7.266 1.570 -1.692 1.00 0.00 H new ATOM 180 N LEU A 30 8.581 -0.923 0.018 1.00 0.00 N ATOM 181 CA LEU A 30 8.917 -1.970 1.026 1.00 0.00 C ATOM 182 C LEU A 30 8.565 -3.381 0.545 1.00 0.00 C ATOM 183 O LEU A 30 9.290 -4.323 0.794 1.00 0.00 O ATOM 0 H LEU A 30 7.901 -0.226 0.322 1.00 0.00 H new ATOM 186 N VAL A 31 7.458 -3.547 -0.125 1.00 0.00 N ATOM 187 CA VAL A 31 7.076 -4.912 -0.589 1.00 0.00 C ATOM 188 C VAL A 31 7.993 -5.421 -1.704 1.00 0.00 C ATOM 189 O VAL A 31 8.271 -6.602 -1.784 1.00 0.00 O ATOM 0 H VAL A 31 6.805 -2.803 -0.370 1.00 0.00 H new ATOM 192 N ILE A 32 8.500 -4.561 -2.551 1.00 0.00 N ATOM 193 CA ILE A 32 9.418 -5.062 -3.610 1.00 0.00 C ATOM 194 C ILE A 32 10.657 -5.674 -2.956 1.00 0.00 C ATOM 195 O ILE A 32 11.123 -6.729 -3.329 1.00 0.00 O ATOM 0 H ILE A 32 8.322 -3.557 -2.555 1.00 0.00 H new ATOM 198 N LEU A 33 11.201 -4.988 -1.988 1.00 0.00 N ATOM 199 CA LEU A 33 12.425 -5.483 -1.298 1.00 0.00 C ATOM 200 C LEU A 33 12.187 -6.826 -0.604 1.00 0.00 C ATOM 201 O LEU A 33 13.067 -7.663 -0.560 1.00 0.00 O ATOM 0 H LEU A 33 10.845 -4.097 -1.643 1.00 0.00 H new ATOM 204 N ALA A 34 11.021 -7.061 -0.066 1.00 0.00 N ATOM 205 CA ALA A 34 10.781 -8.370 0.604 1.00 0.00 C ATOM 206 C ALA A 34 10.911 -9.497 -0.420 1.00 0.00 C ATOM 207 O ALA A 34 11.360 -10.584 -0.117 1.00 0.00 O ATOM 0 H ALA A 34 10.234 -6.412 -0.061 1.00 0.00 H new ATOM 210 N VAL A 35 10.504 -9.243 -1.632 1.00 0.00 N ATOM 211 CA VAL A 35 10.577 -10.283 -2.694 1.00 0.00 C ATOM 212 C VAL A 35 12.023 -10.740 -2.916 1.00 0.00 C ATOM 213 O VAL A 35 12.270 -11.903 -3.168 1.00 0.00 O ATOM 0 H VAL A 35 10.119 -8.348 -1.935 1.00 0.00 H new ATOM 216 N ALA A 36 12.986 -9.856 -2.834 1.00 0.00 N ATOM 217 CA ALA A 36 14.399 -10.285 -3.051 1.00 0.00 C ATOM 218 C ALA A 36 14.801 -11.337 -2.012 1.00 0.00 C ATOM 219 O ALA A 36 15.604 -12.208 -2.281 1.00 0.00 O ATOM 0 H ALA A 36 12.856 -8.866 -2.628 1.00 0.00 H new ATOM 222 N GLY A 37 14.303 -11.225 -0.809 1.00 0.00 N ATOM 223 CA GLY A 37 14.703 -12.164 0.277 1.00 0.00 C ATOM 224 C GLY A 37 14.537 -13.621 -0.158 1.00 0.00 C ATOM 225 O GLY A 37 15.260 -14.487 0.291 1.00 0.00 O ATOM 0 H GLY A 37 13.628 -10.513 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.741 -11.981 0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.098 -11.976 1.164 1.00 0.00 H new ATOM 229 N LEU A 38 13.595 -13.919 -1.001 1.00 0.00 N ATOM 230 CA LEU A 38 13.402 -15.338 -1.416 1.00 0.00 C ATOM 231 C LEU A 38 14.713 -15.903 -1.989 1.00 0.00 C ATOM 232 O LEU A 38 14.985 -17.076 -1.870 1.00 0.00 O ATOM 0 H LEU A 38 12.951 -13.249 -1.421 1.00 0.00 H new ATOM 235 N ILE A 39 15.504 -15.097 -2.642 1.00 0.00 N ATOM 236 CA ILE A 39 16.770 -15.648 -3.241 1.00 0.00 C ATOM 237 C ILE A 39 17.573 -16.385 -2.147 1.00 0.00 C ATOM 238 O ILE A 39 18.095 -17.456 -2.378 1.00 0.00 O ATOM 0 H ILE A 39 15.341 -14.101 -2.789 1.00 0.00 H new ATOM 241 N TYR A 40 17.666 -15.841 -0.961 1.00 0.00 N ATOM 242 CA TYR A 40 18.423 -16.534 0.139 1.00 0.00 C ATOM 243 C TYR A 40 17.798 -17.910 0.418 1.00 0.00 C ATOM 244 O TYR A 40 18.474 -18.847 0.794 1.00 0.00 O ATOM 0 H TYR A 40 17.252 -14.946 -0.701 1.00 0.00 H new ATOM 247 N SER A 41 16.515 -18.036 0.219 1.00 0.00 N ATOM 248 CA SER A 41 15.770 -19.321 0.432 1.00 0.00 C ATOM 249 C SER A 41 16.363 -20.477 -0.386 1.00 0.00 C ATOM 250 O SER A 41 16.196 -21.624 -0.038 1.00 0.00 O ATOM 0 H SER A 41 15.923 -17.268 -0.097 1.00 0.00 H new ATOM 253 N MET A 42 17.094 -20.203 -1.431 1.00 0.00 N ATOM 254 CA MET A 42 17.723 -21.326 -2.189 1.00 0.00 C ATOM 255 C MET A 42 18.590 -22.135 -1.212 1.00 0.00 C ATOM 256 O MET A 42 18.699 -23.342 -1.295 1.00 0.00 O ATOM 0 H MET A 42 17.282 -19.267 -1.790 1.00 0.00 H new ATOM 259 N LEU A 43 19.182 -21.449 -0.272 1.00 0.00 N ATOM 260 CA LEU A 43 20.041 -22.092 0.771 1.00 0.00 C ATOM 261 C LEU A 43 19.237 -23.103 1.604 1.00 0.00 C ATOM 262 O LEU A 43 19.744 -24.130 2.005 1.00 0.00 O ATOM 0 H LEU A 43 19.104 -20.436 -0.179 1.00 0.00 H new ATOM 265 N ARG A 44 17.971 -22.855 1.801 1.00 0.00 N ATOM 266 CA ARG A 44 17.052 -23.793 2.521 1.00 0.00 C ATOM 267 C ARG A 44 16.936 -25.143 1.793 1.00 0.00 C ATOM 268 O ARG A 44 16.670 -26.161 2.395 1.00 0.00 O ATOM 0 H ARG A 44 17.514 -22.002 1.478 1.00 0.00 H new ATOM 271 N LYS A 45 17.138 -25.134 0.496 1.00 0.00 N ATOM 272 CA LYS A 45 17.056 -26.390 -0.315 1.00 0.00 C ATOM 273 C LYS A 45 15.631 -26.951 -0.256 1.00 0.00 C ATOM 274 O LYS A 45 15.418 -28.128 -0.046 1.00 0.00 O ATOM 0 H LYS A 45 17.360 -24.296 -0.042 1.00 0.00 H new ATOM 277 N ALA A 46 14.647 -26.113 -0.438 1.00 0.00 N ATOM 278 CA ALA A 46 13.239 -26.600 -0.391 1.00 0.00 C ATOM 279 C ALA A 46 12.395 -25.876 -1.445 1.00 0.00 C ATOM 0 H ALA A 46 14.757 -25.115 -0.617 1.00 0.00 H new TER 282 ALA A 46