USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 GLU N :NH3+ -135:sc= 0.0156 (180deg=-0.378) USER MOD Single : A 7 MET CE :methyl -178:sc= -5.63! (180deg=-5.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.013 8.473 -2.028 1.00 0.00 N ATOM 2 CA GLU A 1 -5.285 7.213 -2.769 1.00 0.00 C ATOM 3 C GLU A 1 -5.815 6.129 -1.836 1.00 0.00 C ATOM 4 O GLU A 1 -6.068 6.379 -0.657 1.00 0.00 O ATOM 5 CB GLU A 1 -3.987 6.750 -3.434 1.00 0.00 C ATOM 6 CG GLU A 1 -3.411 7.757 -4.417 1.00 0.00 C ATOM 7 CD GLU A 1 -4.338 8.041 -5.583 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.428 7.435 -5.640 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.972 8.869 -6.444 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.389 9.280 -2.566 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.473 8.434 -1.096 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.987 8.588 -1.903 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.049 7.398 -3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.246 6.545 -2.661 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.171 5.811 -3.956 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.199 8.689 -3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.461 7.383 -4.798 1.00 0.00 H new ATOM 18 N GLU A 2 -5.978 4.923 -2.371 1.00 0.00 N ATOM 19 CA GLU A 2 -6.476 3.801 -1.587 1.00 0.00 C ATOM 20 C GLU A 2 -5.627 2.556 -1.824 1.00 0.00 C ATOM 21 O GLU A 2 -4.734 2.554 -2.671 1.00 0.00 O ATOM 22 CB GLU A 2 -7.941 3.503 -1.929 1.00 0.00 C ATOM 23 CG GLU A 2 -8.893 4.658 -1.648 1.00 0.00 C ATOM 24 CD GLU A 2 -8.712 5.829 -2.598 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.924 5.705 -3.558 1.00 0.00 O ATOM 26 OE2 GLU A 2 -9.381 6.864 -2.394 1.00 0.00 O ATOM 0 H GLU A 2 -5.772 4.699 -3.345 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.411 4.077 -0.534 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.010 3.238 -2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.266 2.632 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.920 4.299 -1.717 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.744 5.003 -0.625 1.00 0.00 H new ATOM 33 N ALA A 3 -5.913 1.499 -1.069 1.00 0.00 N ATOM 34 CA ALA A 3 -5.176 0.248 -1.197 1.00 0.00 C ATOM 35 C ALA A 3 -5.770 -0.832 -0.300 1.00 0.00 C ATOM 36 O ALA A 3 -5.213 -1.158 0.749 1.00 0.00 O ATOM 37 CB ALA A 3 -3.707 0.465 -0.865 1.00 0.00 C ATOM 0 H ALA A 3 -6.649 1.485 -0.363 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.257 -0.090 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.168 -0.477 -0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.284 1.199 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.615 0.829 0.158 1.00 0.00 H new ATOM 43 N ASP A 4 -6.904 -1.385 -0.719 1.00 0.00 N ATOM 44 CA ASP A 4 -7.575 -2.430 0.047 1.00 0.00 C ATOM 45 C ASP A 4 -6.654 -3.629 0.253 1.00 0.00 C ATOM 46 O ASP A 4 -6.760 -4.342 1.251 1.00 0.00 O ATOM 47 CB ASP A 4 -8.856 -2.869 -0.665 1.00 0.00 C ATOM 48 CG ASP A 4 -9.606 -3.945 0.097 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.003 -3.686 1.253 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.796 -5.045 -0.462 1.00 0.00 O ATOM 0 H ASP A 4 -7.378 -1.127 -1.585 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.833 -2.023 1.024 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.506 -2.005 -0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.606 -3.240 -1.659 1.00 0.00 H new ATOM 55 N ASP A 5 -5.750 -3.844 -0.697 1.00 0.00 N ATOM 56 CA ASP A 5 -4.808 -4.955 -0.621 1.00 0.00 C ATOM 57 C ASP A 5 -3.951 -4.851 0.636 1.00 0.00 C ATOM 58 O ASP A 5 -3.460 -3.775 0.976 1.00 0.00 O ATOM 59 CB ASP A 5 -3.917 -4.977 -1.865 1.00 0.00 C ATOM 60 CG ASP A 5 -2.937 -6.136 -1.864 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.957 -6.933 -0.902 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.149 -6.248 -2.826 1.00 0.00 O ATOM 0 H ASP A 5 -5.650 -3.263 -1.529 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.376 -5.884 -0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.544 -5.038 -2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.364 -4.040 -1.928 1.00 0.00 H new ATOM 67 N ASP A 6 -3.776 -5.975 1.325 1.00 0.00 N ATOM 68 CA ASP A 6 -2.985 -6.014 2.541 1.00 0.00 C ATOM 69 C ASP A 6 -1.527 -5.663 2.257 1.00 0.00 C ATOM 70 O ASP A 6 -0.681 -6.547 2.121 1.00 0.00 O ATOM 71 CB ASP A 6 -3.078 -7.403 3.166 1.00 0.00 C ATOM 72 CG ASP A 6 -4.501 -7.778 3.531 1.00 0.00 C ATOM 73 OD1 ASP A 6 -5.114 -7.060 4.347 1.00 0.00 O ATOM 74 OD2 ASP A 6 -5.003 -8.790 2.998 1.00 0.00 O ATOM 0 H ASP A 6 -4.176 -6.874 1.056 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.380 -5.274 3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.678 -8.140 2.469 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.455 -7.439 4.060 1.00 0.00 H new ATOM 79 N MET A 7 -1.240 -4.369 2.169 1.00 0.00 N ATOM 80 CA MET A 7 0.116 -3.901 1.901 1.00 0.00 C ATOM 81 C MET A 7 0.411 -2.619 2.672 1.00 0.00 C ATOM 82 O MET A 7 -0.446 -1.744 2.793 1.00 0.00 O ATOM 83 CB MET A 7 0.314 -3.669 0.402 1.00 0.00 C ATOM 84 CG MET A 7 -0.641 -2.642 -0.187 1.00 0.00 C ATOM 85 SD MET A 7 -0.373 -2.376 -1.950 1.00 0.00 S ATOM 86 CE MET A 7 -1.627 -1.148 -2.303 1.00 0.00 C ATOM 0 H MET A 7 -1.928 -3.624 2.279 1.00 0.00 H new ATOM 0 HA MET A 7 0.811 -4.671 2.234 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.339 -3.343 0.226 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.186 -4.615 -0.124 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.667 -2.971 -0.025 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.522 -1.696 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.611 -0.907 -3.366 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.607 -1.542 -2.035 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.427 -0.247 -1.723 1.00 0.00 H new ATOM 96 N GLY A 8 1.630 -2.514 3.192 1.00 0.00 N ATOM 97 CA GLY A 8 2.018 -1.335 3.945 1.00 0.00 C ATOM 98 C GLY A 8 3.486 -1.347 4.326 1.00 0.00 C ATOM 99 O GLY A 8 3.841 -1.736 5.438 1.00 0.00 O ATOM 0 H GLY A 8 2.356 -3.225 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.807 -0.444 3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.412 -1.269 4.849 1.00 0.00 H new ATOM 103 N PHE A 9 4.339 -0.924 3.398 1.00 0.00 N ATOM 104 CA PHE A 9 5.770 -0.888 3.634 1.00 0.00 C ATOM 105 C PHE A 9 6.401 0.385 3.092 1.00 0.00 C ATOM 106 O PHE A 9 5.704 1.322 2.701 1.00 0.00 O ATOM 107 CB PHE A 9 6.440 -2.118 3.031 1.00 0.00 C ATOM 108 CG PHE A 9 5.821 -2.593 1.749 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.640 -1.740 0.672 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.417 -3.909 1.630 1.00 0.00 C ATOM 111 CE1 PHE A 9 5.064 -2.199 -0.499 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.843 -4.374 0.463 1.00 0.00 C ATOM 113 CZ PHE A 9 4.665 -3.517 -0.603 1.00 0.00 C ATOM 0 H PHE A 9 4.058 -0.601 2.472 1.00 0.00 H new ATOM 0 HA PHE A 9 5.926 -0.895 4.713 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.491 -1.893 2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.407 -2.929 3.759 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.951 -0.709 0.747 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.552 -4.584 2.462 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.926 -1.526 -1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.534 -5.406 0.385 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.215 -3.876 -1.517 1.00 0.00 H new ATOM 123 N GLY A 10 7.728 0.418 3.104 1.00 0.00 N ATOM 124 CA GLY A 10 8.449 1.591 2.650 1.00 0.00 C ATOM 125 C GLY A 10 8.383 1.828 1.155 1.00 0.00 C ATOM 126 O GLY A 10 8.588 2.953 0.696 1.00 0.00 O ATOM 0 H GLY A 10 8.319 -0.350 3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.052 2.467 3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.494 1.496 2.945 1.00 0.00 H new ATOM 130 N LEU A 11 8.106 0.786 0.387 1.00 0.00 N ATOM 131 CA LEU A 11 8.028 0.920 -1.066 1.00 0.00 C ATOM 132 C LEU A 11 7.066 2.043 -1.443 1.00 0.00 C ATOM 133 O LEU A 11 7.258 2.732 -2.445 1.00 0.00 O ATOM 134 CB LEU A 11 7.590 -0.405 -1.699 1.00 0.00 C ATOM 135 CG LEU A 11 7.599 -0.453 -3.233 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.399 -1.878 -3.726 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.552 0.479 -3.828 1.00 0.00 C ATOM 0 H LEU A 11 7.932 -0.156 0.738 1.00 0.00 H new ATOM 0 HA LEU A 11 9.017 1.173 -1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.241 -1.196 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.582 -0.634 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 11 8.576 -0.105 -3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.408 -1.891 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.203 -2.510 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.442 -2.256 -3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.587 0.419 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.562 0.184 -3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.756 1.503 -3.515 1.00 0.00 H new ATOM 148 N PHE A 12 6.040 2.227 -0.623 1.00 0.00 N ATOM 149 CA PHE A 12 5.048 3.274 -0.857 1.00 0.00 C ATOM 150 C PHE A 12 4.572 3.894 0.456 1.00 0.00 C ATOM 151 O PHE A 12 3.543 4.568 0.492 1.00 0.00 O ATOM 152 CB PHE A 12 3.856 2.713 -1.641 1.00 0.00 C ATOM 153 CG PHE A 12 3.164 1.556 -0.968 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.538 1.712 0.261 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.141 0.307 -1.570 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.907 0.647 0.872 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.510 -0.761 -0.962 1.00 0.00 C ATOM 158 CZ PHE A 12 1.892 -0.590 0.261 1.00 0.00 C ATOM 0 H PHE A 12 5.871 1.666 0.212 1.00 0.00 H new ATOM 0 HA PHE A 12 5.523 4.058 -1.446 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.132 3.512 -1.801 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.200 2.394 -2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.545 2.678 0.745 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.623 0.167 -2.527 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.425 0.782 1.829 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.500 -1.728 -1.442 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.398 -1.423 0.738 1.00 0.00 H new ATOM 168 N ASP A 13 5.323 3.666 1.533 1.00 0.00 N ATOM 169 CA ASP A 13 4.968 4.204 2.846 1.00 0.00 C ATOM 170 C ASP A 13 4.608 5.685 2.755 1.00 0.00 C ATOM 171 O ASP A 13 5.094 6.356 1.821 1.00 0.00 O ATOM 172 CB ASP A 13 6.125 4.013 3.830 1.00 0.00 C ATOM 173 CG ASP A 13 7.377 4.757 3.407 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.346 5.422 2.349 1.00 0.00 O ATOM 175 OD2 ASP A 13 8.390 4.677 4.133 1.00 0.00 O ATOM 176 OXT ASP A 13 3.843 6.160 3.621 1.00 0.00 O ATOM 0 H ASP A 13 6.180 3.113 1.522 1.00 0.00 H new ATOM 0 HA ASP A 13 4.096 3.658 3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.818 4.357 4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.350 2.950 3.919 1.00 0.00 H new TER 181 ASP A 13