USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 7 MET CE :methyl -148:sc= 0 (180deg=-0.813) USER MOD ----------------------------------------------------------------- ATOM 43 N ASP A 4 -6.742 -1.319 -0.660 1.00 0.00 N ATOM 44 CA ASP A 4 -7.437 -2.376 0.066 1.00 0.00 C ATOM 45 C ASP A 4 -6.551 -3.609 0.212 1.00 0.00 C ATOM 46 O ASP A 4 -6.679 -4.369 1.172 1.00 0.00 O ATOM 47 CB ASP A 4 -8.737 -2.746 -0.653 1.00 0.00 C ATOM 48 CG ASP A 4 -9.511 -3.831 0.070 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.891 -3.611 1.240 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.738 -4.900 -0.534 1.00 0.00 O ATOM 0 HA ASP A 4 -7.675 -2.004 1.063 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.363 -1.858 -0.746 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.507 -3.081 -1.664 1.00 0.00 H new ATOM 55 N ASP A 5 -5.651 -3.802 -0.748 1.00 0.00 N ATOM 56 CA ASP A 5 -4.742 -4.943 -0.727 1.00 0.00 C ATOM 57 C ASP A 5 -3.889 -4.931 0.539 1.00 0.00 C ATOM 58 O ASP A 5 -3.373 -3.888 0.940 1.00 0.00 O ATOM 59 CB ASP A 5 -3.843 -4.924 -1.966 1.00 0.00 C ATOM 60 CG ASP A 5 -2.897 -6.109 -2.023 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.947 -6.956 -1.107 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.107 -6.190 -2.987 1.00 0.00 O ATOM 0 H ASP A 5 -5.532 -3.183 -1.550 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.337 -5.856 -0.733 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.465 -4.918 -2.861 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.263 -4.001 -1.975 1.00 0.00 H new ATOM 67 N ASP A 6 -3.748 -6.096 1.164 1.00 0.00 N ATOM 68 CA ASP A 6 -2.964 -6.222 2.379 1.00 0.00 C ATOM 69 C ASP A 6 -1.506 -5.847 2.132 1.00 0.00 C ATOM 70 O ASP A 6 -0.665 -6.711 1.884 1.00 0.00 O ATOM 71 CB ASP A 6 -3.057 -7.654 2.898 1.00 0.00 C ATOM 72 CG ASP A 6 -4.481 -8.062 3.221 1.00 0.00 C ATOM 73 OD1 ASP A 6 -5.104 -7.409 4.084 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.973 -9.034 2.610 1.00 0.00 O ATOM 0 H ASP A 6 -4.170 -6.968 0.844 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.365 -5.536 3.125 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.648 -8.335 2.152 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.442 -7.754 3.792 1.00 0.00 H new ATOM 79 N MET A 7 -1.213 -4.552 2.203 1.00 0.00 N ATOM 80 CA MET A 7 0.143 -4.061 1.989 1.00 0.00 C ATOM 81 C MET A 7 0.337 -2.696 2.641 1.00 0.00 C ATOM 82 O MET A 7 -0.554 -1.848 2.607 1.00 0.00 O ATOM 83 CB MET A 7 0.447 -3.973 0.491 1.00 0.00 C ATOM 84 CG MET A 7 -0.494 -3.052 -0.270 1.00 0.00 C ATOM 85 SD MET A 7 -0.101 -2.953 -2.026 1.00 0.00 S ATOM 86 CE MET A 7 -1.366 -1.820 -2.594 1.00 0.00 C ATOM 0 H MET A 7 -1.897 -3.824 2.407 1.00 0.00 H new ATOM 0 HA MET A 7 0.834 -4.765 2.451 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.471 -3.624 0.357 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.392 -4.972 0.059 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.518 -3.406 -0.150 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.449 -2.054 0.165 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.643 -2.068 -3.619 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.243 -1.902 -1.951 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.984 -0.800 -2.558 1.00 0.00 H new ATOM 96 N GLY A 8 1.509 -2.493 3.236 1.00 0.00 N ATOM 97 CA GLY A 8 1.800 -1.229 3.888 1.00 0.00 C ATOM 98 C GLY A 8 3.240 -1.136 4.353 1.00 0.00 C ATOM 99 O GLY A 8 3.543 -1.392 5.518 1.00 0.00 O ATOM 0 H GLY A 8 2.261 -3.181 3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.590 -0.411 3.199 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.136 -1.103 4.743 1.00 0.00 H new ATOM 103 N PHE A 9 4.132 -0.768 3.438 1.00 0.00 N ATOM 104 CA PHE A 9 5.544 -0.644 3.749 1.00 0.00 C ATOM 105 C PHE A 9 6.159 0.587 3.101 1.00 0.00 C ATOM 106 O PHE A 9 5.452 1.450 2.579 1.00 0.00 O ATOM 107 CB PHE A 9 6.294 -1.904 3.332 1.00 0.00 C ATOM 108 CG PHE A 9 5.780 -2.542 2.074 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.649 -1.821 0.898 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.426 -3.877 2.079 1.00 0.00 C ATOM 111 CE1 PHE A 9 5.169 -2.429 -0.249 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.948 -4.491 0.938 1.00 0.00 C ATOM 113 CZ PHE A 9 4.819 -3.765 -0.228 1.00 0.00 C ATOM 0 H PHE A 9 3.895 -0.550 2.470 1.00 0.00 H new ATOM 0 HA PHE A 9 5.635 -0.523 4.828 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.347 -1.658 3.196 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.239 -2.631 4.143 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.924 -0.777 0.876 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.525 -4.450 2.989 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.068 -1.859 -1.161 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.676 -5.536 0.958 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.445 -4.240 -1.123 1.00 0.00 H new ATOM 123 N GLY A 10 7.482 0.674 3.172 1.00 0.00 N ATOM 124 CA GLY A 10 8.184 1.820 2.628 1.00 0.00 C ATOM 125 C GLY A 10 8.175 1.903 1.115 1.00 0.00 C ATOM 126 O GLY A 10 8.293 2.991 0.554 1.00 0.00 O ATOM 0 H GLY A 10 8.083 -0.032 3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.737 2.729 3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.218 1.793 2.972 1.00 0.00 H new ATOM 130 N LEU A 11 8.042 0.766 0.448 1.00 0.00 N ATOM 131 CA LEU A 11 8.030 0.749 -1.013 1.00 0.00 C ATOM 132 C LEU A 11 7.036 1.770 -1.562 1.00 0.00 C ATOM 133 O LEU A 11 7.211 2.294 -2.662 1.00 0.00 O ATOM 134 CB LEU A 11 7.689 -0.646 -1.534 1.00 0.00 C ATOM 135 CG LEU A 11 8.641 -1.756 -1.086 1.00 0.00 C ATOM 136 CD1 LEU A 11 8.165 -3.109 -1.594 1.00 0.00 C ATOM 137 CD2 LEU A 11 10.058 -1.470 -1.559 1.00 0.00 C ATOM 0 H LEU A 11 7.942 -0.149 0.886 1.00 0.00 H new ATOM 0 HA LEU A 11 9.028 1.018 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.680 -0.901 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.676 -0.617 -2.624 1.00 0.00 H new ATOM 0 HG LEU A 11 8.645 -1.785 0.004 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.856 -3.885 -1.264 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.171 -3.317 -1.199 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.127 -3.096 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.720 -2.271 -1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.073 -1.410 -2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.398 -0.523 -1.139 1.00 0.00 H new ATOM 148 N PHE A 12 6.000 2.052 -0.781 1.00 0.00 N ATOM 149 CA PHE A 12 4.980 3.018 -1.178 1.00 0.00 C ATOM 150 C PHE A 12 4.396 3.742 0.035 1.00 0.00 C ATOM 151 O PHE A 12 3.333 4.356 -0.054 1.00 0.00 O ATOM 152 CB PHE A 12 3.864 2.323 -1.968 1.00 0.00 C ATOM 153 CG PHE A 12 3.179 1.208 -1.222 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.471 1.456 -0.055 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.245 -0.095 -1.693 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.844 0.429 0.625 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.620 -1.124 -1.016 1.00 0.00 C ATOM 158 CZ PHE A 12 1.919 -0.862 0.144 1.00 0.00 C ATOM 0 H PHE A 12 5.843 1.625 0.132 1.00 0.00 H new ATOM 0 HA PHE A 12 5.457 3.762 -1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.119 3.066 -2.252 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.283 1.923 -2.891 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.409 2.464 0.327 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.792 -0.307 -2.600 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.296 0.637 1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.680 -2.134 -1.394 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.430 -1.666 0.674 1.00 0.00 H new ATOM 168 N ASP A 13 5.095 3.671 1.168 1.00 0.00 N ATOM 169 CA ASP A 13 4.637 4.320 2.394 1.00 0.00 C ATOM 170 C ASP A 13 4.244 5.773 2.135 1.00 0.00 C ATOM 171 O ASP A 13 4.725 6.346 1.135 1.00 0.00 O ATOM 172 CB ASP A 13 5.728 4.263 3.467 1.00 0.00 C ATOM 173 CG ASP A 13 6.984 5.008 3.056 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.007 5.568 1.940 1.00 0.00 O ATOM 175 OD2 ASP A 13 7.948 5.031 3.852 1.00 0.00 O ATOM 176 OXT ASP A 13 3.458 6.324 2.933 1.00 0.00 O ATOM 0 H ASP A 13 5.979 3.171 1.261 1.00 0.00 H new ATOM 0 HA ASP A 13 3.757 3.782 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.344 4.688 4.394 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.977 3.222 3.673 1.00 0.00 H new