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 -32.086 20.916 2.409 1.00 0.00 N ATOM 2 CA GLY A 1 -32.302 19.990 3.559 1.00 0.00 C ATOM 3 C GLY A 1 -32.402 18.551 3.046 1.00 0.00 C ATOM 4 O GLY A 1 -33.476 17.988 2.953 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.018 21.893 2.758 1.00 0.00 H new ATOM 0 H2 GLY A 1 -31.205 20.661 1.919 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.884 20.840 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.480 20.078 4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.213 20.261 4.092 1.00 0.00 H new ATOM 7 N VAL A 2 -31.292 17.953 2.712 1.00 0.00 N ATOM 8 CA VAL A 2 -31.310 16.552 2.200 1.00 0.00 C ATOM 9 C VAL A 2 -30.490 15.650 3.137 1.00 0.00 C ATOM 10 O VAL A 2 -29.433 16.029 3.600 1.00 0.00 O ATOM 0 H VAL A 2 -30.366 18.377 2.772 1.00 0.00 H new ATOM 13 N ILE A 3 -30.967 14.465 3.427 1.00 0.00 N ATOM 14 CA ILE A 3 -30.224 13.539 4.340 1.00 0.00 C ATOM 15 C ILE A 3 -29.727 12.293 3.590 1.00 0.00 C ATOM 16 O ILE A 3 -29.566 11.241 4.177 1.00 0.00 O ATOM 0 H ILE A 3 -31.847 14.095 3.068 1.00 0.00 H new ATOM 19 N ASP A 4 -29.440 12.392 2.320 1.00 0.00 N ATOM 20 CA ASP A 4 -28.912 11.193 1.601 1.00 0.00 C ATOM 21 C ASP A 4 -28.328 11.590 0.239 1.00 0.00 C ATOM 22 O ASP A 4 -27.264 11.139 -0.137 1.00 0.00 O ATOM 0 H ASP A 4 -29.545 13.235 1.756 1.00 0.00 H new ATOM 25 N THR A 5 -28.996 12.451 -0.485 1.00 0.00 N ATOM 26 CA THR A 5 -28.392 12.858 -1.790 1.00 0.00 C ATOM 27 C THR A 5 -27.049 13.497 -1.432 1.00 0.00 C ATOM 28 O THR A 5 -26.026 13.216 -2.014 1.00 0.00 O ATOM 0 H THR A 5 -29.893 12.874 -0.246 1.00 0.00 H new ATOM 31 N SER A 6 -27.082 14.358 -0.447 1.00 0.00 N ATOM 32 CA SER A 6 -25.888 15.089 0.074 1.00 0.00 C ATOM 33 C SER A 6 -24.783 14.158 0.571 1.00 0.00 C ATOM 34 O SER A 6 -23.619 14.507 0.551 1.00 0.00 O ATOM 0 H SER A 6 -27.943 14.596 0.045 1.00 0.00 H new ATOM 37 N ALA A 7 -25.125 12.999 1.052 1.00 0.00 N ATOM 38 CA ALA A 7 -24.051 12.114 1.580 1.00 0.00 C ATOM 39 C ALA A 7 -23.027 11.842 0.471 1.00 0.00 C ATOM 40 O ALA A 7 -21.836 11.809 0.715 1.00 0.00 O ATOM 0 H ALA A 7 -26.075 12.631 1.103 1.00 0.00 H new ATOM 43 N VAL A 8 -23.472 11.588 -0.728 1.00 0.00 N ATOM 44 CA VAL A 8 -22.490 11.249 -1.807 1.00 0.00 C ATOM 45 C VAL A 8 -21.475 12.383 -2.024 1.00 0.00 C ATOM 46 O VAL A 8 -20.307 12.119 -2.226 1.00 0.00 O ATOM 0 H VAL A 8 -24.453 11.599 -1.009 1.00 0.00 H new ATOM 49 N GLU A 9 -21.852 13.633 -1.914 1.00 0.00 N ATOM 50 CA GLU A 9 -20.841 14.731 -2.037 1.00 0.00 C ATOM 51 C GLU A 9 -19.837 14.665 -0.876 1.00 0.00 C ATOM 52 O GLU A 9 -18.685 15.022 -0.997 1.00 0.00 O ATOM 0 H GLU A 9 -22.810 13.940 -1.745 1.00 0.00 H new ATOM 55 N SER A 10 -20.323 14.255 0.266 1.00 0.00 N ATOM 56 CA SER A 10 -19.430 14.220 1.458 1.00 0.00 C ATOM 57 C SER A 10 -18.217 13.351 1.120 1.00 0.00 C ATOM 58 O SER A 10 -17.095 13.688 1.426 1.00 0.00 O ATOM 0 H SER A 10 -21.283 13.948 0.423 1.00 0.00 H new ATOM 61 N ALA A 11 -18.441 12.221 0.517 1.00 0.00 N ATOM 62 CA ALA A 11 -17.273 11.349 0.202 1.00 0.00 C ATOM 63 C ALA A 11 -16.333 12.106 -0.753 1.00 0.00 C ATOM 64 O ALA A 11 -15.138 12.149 -0.557 1.00 0.00 O ATOM 0 H ALA A 11 -19.355 11.867 0.234 1.00 0.00 H new ATOM 67 N ILE A 12 -16.875 12.706 -1.776 1.00 0.00 N ATOM 68 CA ILE A 12 -15.981 13.461 -2.713 1.00 0.00 C ATOM 69 C ILE A 12 -15.295 14.586 -1.914 1.00 0.00 C ATOM 70 O ILE A 12 -14.100 14.794 -1.980 1.00 0.00 O ATOM 0 H ILE A 12 -17.869 12.711 -2.005 1.00 0.00 H new ATOM 73 N THR A 13 -16.090 15.302 -1.165 1.00 0.00 N ATOM 74 CA THR A 13 -15.542 16.428 -0.345 1.00 0.00 C ATOM 75 C THR A 13 -14.465 15.862 0.585 1.00 0.00 C ATOM 76 O THR A 13 -13.413 16.435 0.787 1.00 0.00 O ATOM 0 H THR A 13 -17.096 15.158 -1.084 1.00 0.00 H new ATOM 79 N ASP A 14 -14.756 14.727 1.145 1.00 0.00 N ATOM 80 CA ASP A 14 -13.791 14.076 2.076 1.00 0.00 C ATOM 81 C ASP A 14 -13.402 12.696 1.554 1.00 0.00 C ATOM 82 O ASP A 14 -13.620 11.685 2.194 1.00 0.00 O ATOM 0 H ASP A 14 -15.626 14.216 0.999 1.00 0.00 H new ATOM 85 N GLY A 15 -12.820 12.661 0.390 1.00 0.00 N ATOM 86 CA GLY A 15 -12.414 11.343 -0.159 1.00 0.00 C ATOM 87 C GLY A 15 -11.411 10.732 0.814 1.00 0.00 C ATOM 88 O GLY A 15 -11.625 9.649 1.309 1.00 0.00 O ATOM 0 H GLY A 15 -12.612 13.471 -0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -13.281 10.692 -0.275 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.968 11.460 -1.147 1.00 0.00 H new ATOM 92 N GLN A 16 -10.345 11.482 1.087 1.00 0.00 N ATOM 93 CA GLN A 16 -9.241 11.054 2.037 1.00 0.00 C ATOM 94 C GLN A 16 -7.908 11.791 1.794 1.00 0.00 C ATOM 95 O GLN A 16 -6.990 11.235 1.233 1.00 0.00 O ATOM 0 H GLN A 16 -10.193 12.403 0.675 1.00 0.00 H new ATOM 98 N GLY A 17 -7.742 13.016 2.235 1.00 0.00 N ATOM 99 CA GLY A 17 -6.419 13.689 2.020 1.00 0.00 C ATOM 100 C GLY A 17 -5.670 13.753 3.356 1.00 0.00 C ATOM 101 O GLY A 17 -6.071 14.462 4.254 1.00 0.00 O ATOM 0 H GLY A 17 -8.446 13.569 2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.832 13.139 1.285 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.567 14.693 1.623 1.00 0.00 H new ATOM 105 N ASP A 18 -4.557 13.068 3.474 1.00 0.00 N ATOM 106 CA ASP A 18 -3.743 13.128 4.733 1.00 0.00 C ATOM 107 C ASP A 18 -2.500 12.248 4.554 1.00 0.00 C ATOM 108 O ASP A 18 -2.522 11.097 4.942 1.00 0.00 O ATOM 0 H ASP A 18 -4.174 12.465 2.746 1.00 0.00 H new ATOM 111 N MET A 19 -1.421 12.725 3.969 1.00 0.00 N ATOM 112 CA MET A 19 -0.194 11.862 3.763 1.00 0.00 C ATOM 113 C MET A 19 -0.479 10.538 3.000 1.00 0.00 C ATOM 114 O MET A 19 0.436 9.807 2.670 1.00 0.00 O ATOM 0 H MET A 19 -1.332 13.680 3.622 1.00 0.00 H new ATOM 117 N LYS A 20 -1.708 10.250 2.669 1.00 0.00 N ATOM 118 CA LYS A 20 -2.020 9.029 1.882 1.00 0.00 C ATOM 119 C LYS A 20 -1.369 9.080 0.497 1.00 0.00 C ATOM 120 O LYS A 20 -0.985 8.073 -0.063 1.00 0.00 O ATOM 0 H LYS A 20 -2.518 10.818 2.915 1.00 0.00 H new ATOM 123 N ALA A 21 -1.290 10.258 -0.072 1.00 0.00 N ATOM 124 CA ALA A 21 -0.708 10.342 -1.443 1.00 0.00 C ATOM 125 C ALA A 21 0.794 10.039 -1.441 1.00 0.00 C ATOM 126 O ALA A 21 1.231 9.097 -2.073 1.00 0.00 O ATOM 0 H ALA A 21 -1.594 11.140 0.340 1.00 0.00 H new ATOM 129 N ILE A 22 1.599 10.779 -0.716 1.00 0.00 N ATOM 130 CA ILE A 22 3.059 10.467 -0.659 1.00 0.00 C ATOM 131 C ILE A 22 3.313 9.162 0.096 1.00 0.00 C ATOM 132 O ILE A 22 4.202 8.395 -0.214 1.00 0.00 O ATOM 0 H ILE A 22 1.307 11.584 -0.163 1.00 0.00 H new ATOM 135 N GLY A 23 2.520 8.935 1.105 1.00 0.00 N ATOM 136 CA GLY A 23 2.663 7.711 1.940 1.00 0.00 C ATOM 137 C GLY A 23 2.485 6.446 1.110 1.00 0.00 C ATOM 138 O GLY A 23 3.129 5.444 1.346 1.00 0.00 O ATOM 0 H GLY A 23 1.765 9.558 1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.646 7.703 2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.925 7.728 2.742 1.00 0.00 H new ATOM 142 N GLY A 24 1.610 6.474 0.144 1.00 0.00 N ATOM 143 CA GLY A 24 1.365 5.284 -0.709 1.00 0.00 C ATOM 144 C GLY A 24 2.606 4.843 -1.478 1.00 0.00 C ATOM 145 O GLY A 24 2.836 3.665 -1.662 1.00 0.00 O ATOM 0 H GLY A 24 1.045 7.289 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.018 4.460 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.566 5.507 -1.415 1.00 0.00 H new ATOM 149 N TYR A 25 3.448 5.754 -1.884 1.00 0.00 N ATOM 150 CA TYR A 25 4.704 5.353 -2.571 1.00 0.00 C ATOM 151 C TYR A 25 5.651 4.640 -1.603 1.00 0.00 C ATOM 152 O TYR A 25 6.333 3.693 -1.941 1.00 0.00 O ATOM 0 H TYR A 25 3.318 6.759 -1.769 1.00 0.00 H new ATOM 155 N ILE A 26 5.701 5.143 -0.394 1.00 0.00 N ATOM 156 CA ILE A 26 6.606 4.580 0.649 1.00 0.00 C ATOM 157 C ILE A 26 6.282 3.131 1.013 1.00 0.00 C ATOM 158 O ILE A 26 7.170 2.316 1.152 1.00 0.00 O ATOM 0 H ILE A 26 5.140 5.936 -0.083 1.00 0.00 H new ATOM 161 N VAL A 27 5.031 2.786 1.158 1.00 0.00 N ATOM 162 CA VAL A 27 4.711 1.368 1.495 1.00 0.00 C ATOM 163 C VAL A 27 4.985 0.472 0.292 1.00 0.00 C ATOM 164 O VAL A 27 5.391 -0.667 0.423 1.00 0.00 O ATOM 0 H VAL A 27 4.230 3.410 1.060 1.00 0.00 H new ATOM 167 N GLY A 28 4.735 0.981 -0.880 1.00 0.00 N ATOM 168 CA GLY A 28 4.947 0.168 -2.103 1.00 0.00 C ATOM 169 C GLY A 28 6.396 -0.306 -2.203 1.00 0.00 C ATOM 170 O GLY A 28 6.658 -1.424 -2.601 1.00 0.00 O ATOM 0 H GLY A 28 4.392 1.928 -1.042 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.279 -0.693 -2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.692 0.757 -2.984 1.00 0.00 H new ATOM 174 N ALA A 29 7.350 0.516 -1.850 1.00 0.00 N ATOM 175 CA ALA A 29 8.776 0.096 -1.932 1.00 0.00 C ATOM 176 C ALA A 29 9.112 -1.025 -0.947 1.00 0.00 C ATOM 177 O ALA A 29 9.932 -1.877 -1.225 1.00 0.00 O ATOM 0 H ALA A 29 7.199 1.465 -1.507 1.00 0.00 H new ATOM 180 N LEU A 30 8.499 -1.034 0.208 1.00 0.00 N ATOM 181 CA LEU A 30 8.814 -2.107 1.196 1.00 0.00 C ATOM 182 C LEU A 30 8.495 -3.488 0.629 1.00 0.00 C ATOM 183 O LEU A 30 9.218 -4.440 0.848 1.00 0.00 O ATOM 0 H LEU A 30 7.801 -0.353 0.507 1.00 0.00 H new ATOM 186 N VAL A 31 7.421 -3.608 -0.101 1.00 0.00 N ATOM 187 CA VAL A 31 7.037 -4.917 -0.690 1.00 0.00 C ATOM 188 C VAL A 31 8.045 -5.410 -1.733 1.00 0.00 C ATOM 189 O VAL A 31 8.335 -6.587 -1.809 1.00 0.00 O ATOM 0 H VAL A 31 6.784 -2.841 -0.316 1.00 0.00 H new ATOM 192 N ILE A 32 8.608 -4.530 -2.523 1.00 0.00 N ATOM 193 CA ILE A 32 9.613 -5.005 -3.516 1.00 0.00 C ATOM 194 C ILE A 32 10.819 -5.597 -2.786 1.00 0.00 C ATOM 195 O ILE A 32 11.340 -6.630 -3.150 1.00 0.00 O ATOM 0 H ILE A 32 8.420 -3.527 -2.524 1.00 0.00 H new ATOM 198 N LEU A 33 11.286 -4.918 -1.773 1.00 0.00 N ATOM 199 CA LEU A 33 12.483 -5.396 -1.024 1.00 0.00 C ATOM 200 C LEU A 33 12.249 -6.785 -0.419 1.00 0.00 C ATOM 201 O LEU A 33 13.142 -7.608 -0.384 1.00 0.00 O ATOM 0 H LEU A 33 10.886 -4.045 -1.430 1.00 0.00 H new ATOM 204 N ALA A 34 11.066 -7.071 0.059 1.00 0.00 N ATOM 205 CA ALA A 34 10.823 -8.417 0.653 1.00 0.00 C ATOM 206 C ALA A 34 11.026 -9.496 -0.408 1.00 0.00 C ATOM 207 O ALA A 34 11.479 -10.588 -0.125 1.00 0.00 O ATOM 0 H ALA A 34 10.266 -6.438 0.064 1.00 0.00 H new ATOM 210 N VAL A 35 10.681 -9.198 -1.627 1.00 0.00 N ATOM 211 CA VAL A 35 10.832 -10.195 -2.720 1.00 0.00 C ATOM 212 C VAL A 35 12.293 -10.628 -2.870 1.00 0.00 C ATOM 213 O VAL A 35 12.570 -11.777 -3.151 1.00 0.00 O ATOM 0 H VAL A 35 10.297 -8.298 -1.916 1.00 0.00 H new ATOM 216 N ALA A 36 13.239 -9.739 -2.695 1.00 0.00 N ATOM 217 CA ALA A 36 14.667 -10.149 -2.844 1.00 0.00 C ATOM 218 C ALA A 36 15.023 -11.242 -1.830 1.00 0.00 C ATOM 219 O ALA A 36 15.851 -12.094 -2.091 1.00 0.00 O ATOM 0 H ALA A 36 13.086 -8.759 -2.458 1.00 0.00 H new ATOM 222 N GLY A 37 14.461 -11.188 -0.652 1.00 0.00 N ATOM 223 CA GLY A 37 14.815 -12.171 0.413 1.00 0.00 C ATOM 224 C GLY A 37 14.682 -13.611 -0.085 1.00 0.00 C ATOM 225 O GLY A 37 15.389 -14.488 0.368 1.00 0.00 O ATOM 0 H GLY A 37 13.763 -10.496 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.837 -11.994 0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.167 -12.022 1.277 1.00 0.00 H new ATOM 229 N LEU A 38 13.781 -13.889 -0.976 1.00 0.00 N ATOM 230 CA LEU A 38 13.620 -15.299 -1.441 1.00 0.00 C ATOM 231 C LEU A 38 14.961 -15.838 -1.973 1.00 0.00 C ATOM 232 O LEU A 38 15.238 -17.011 -1.877 1.00 0.00 O ATOM 0 H LEU A 38 13.150 -13.211 -1.404 1.00 0.00 H new ATOM 235 N ILE A 39 15.772 -15.009 -2.567 1.00 0.00 N ATOM 236 CA ILE A 39 17.064 -15.530 -3.129 1.00 0.00 C ATOM 237 C ILE A 39 17.838 -16.291 -2.030 1.00 0.00 C ATOM 238 O ILE A 39 18.377 -17.351 -2.273 1.00 0.00 O ATOM 0 H ILE A 39 15.608 -14.010 -2.690 1.00 0.00 H new ATOM 241 N TYR A 40 17.893 -15.778 -0.828 1.00 0.00 N ATOM 242 CA TYR A 40 18.627 -16.498 0.267 1.00 0.00 C ATOM 243 C TYR A 40 18.005 -17.884 0.483 1.00 0.00 C ATOM 244 O TYR A 40 18.678 -18.831 0.832 1.00 0.00 O ATOM 0 H TYR A 40 17.464 -14.894 -0.553 1.00 0.00 H new ATOM 247 N SER A 41 16.728 -18.004 0.260 1.00 0.00 N ATOM 248 CA SER A 41 15.987 -19.295 0.414 1.00 0.00 C ATOM 249 C SER A 41 16.578 -20.418 -0.448 1.00 0.00 C ATOM 250 O SER A 41 16.412 -21.576 -0.137 1.00 0.00 O ATOM 0 H SER A 41 16.138 -17.226 -0.036 1.00 0.00 H new ATOM 253 N MET A 42 17.312 -20.116 -1.487 1.00 0.00 N ATOM 254 CA MET A 42 17.936 -21.231 -2.264 1.00 0.00 C ATOM 255 C MET A 42 18.819 -22.035 -1.292 1.00 0.00 C ATOM 256 O MET A 42 18.915 -23.245 -1.358 1.00 0.00 O ATOM 0 H MET A 42 17.504 -19.173 -1.826 1.00 0.00 H new ATOM 259 N LEU A 43 19.417 -21.342 -0.356 1.00 0.00 N ATOM 260 CA LEU A 43 20.269 -21.967 0.706 1.00 0.00 C ATOM 261 C LEU A 43 19.438 -22.997 1.509 1.00 0.00 C ATOM 262 O LEU A 43 19.920 -24.052 1.870 1.00 0.00 O ATOM 0 H LEU A 43 19.347 -20.327 -0.281 1.00 0.00 H new ATOM 265 N ARG A 44 18.171 -22.741 1.706 1.00 0.00 N ATOM 266 CA ARG A 44 17.238 -23.697 2.393 1.00 0.00 C ATOM 267 C ARG A 44 17.100 -25.025 1.627 1.00 0.00 C ATOM 268 O ARG A 44 16.803 -26.054 2.200 1.00 0.00 O ATOM 0 H ARG A 44 17.724 -21.874 1.408 1.00 0.00 H new ATOM 271 N LYS A 45 17.315 -24.982 0.332 1.00 0.00 N ATOM 272 CA LYS A 45 17.214 -26.212 -0.518 1.00 0.00 C ATOM 273 C LYS A 45 15.775 -26.740 -0.488 1.00 0.00 C ATOM 274 O LYS A 45 15.531 -27.914 -0.299 1.00 0.00 O ATOM 0 H LYS A 45 17.560 -24.134 -0.179 1.00 0.00 H new ATOM 277 N ALA A 46 14.815 -25.876 -0.666 1.00 0.00 N ATOM 278 CA ALA A 46 13.396 -26.332 -0.644 1.00 0.00 C ATOM 279 C ALA A 46 12.486 -25.252 -1.231 1.00 0.00 C ATOM 0 H ALA A 46 14.950 -24.878 -0.825 1.00 0.00 H new TER 282 ALA A 46