USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 -174:sc= 0 (180deg=-0.0785) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 2.342 -11.790 0.900 1.00 0.00 N ATOM 57 CA GLY A 5 2.418 -10.564 1.679 1.00 0.00 C ATOM 58 C GLY A 5 3.522 -9.647 1.151 1.00 0.00 C ATOM 59 O GLY A 5 3.407 -8.424 1.227 1.00 0.00 O ATOM 0 HA2 GLY A 5 1.460 -10.045 1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.609 -10.805 2.725 1.00 0.00 H new ATOM 63 N GLU A 6 4.567 -10.271 0.627 1.00 0.00 N ATOM 64 CA GLU A 6 5.691 -9.526 0.086 1.00 0.00 C ATOM 65 C GLU A 6 5.202 -8.493 -0.932 1.00 0.00 C ATOM 66 O GLU A 6 5.904 -7.529 -1.230 1.00 0.00 O ATOM 67 CB GLU A 6 6.723 -10.467 -0.538 1.00 0.00 C ATOM 68 CG GLU A 6 7.751 -10.919 0.500 1.00 0.00 C ATOM 69 CD GLU A 6 8.859 -9.876 0.665 1.00 0.00 C ATOM 70 OE1 GLU A 6 9.220 -9.196 -0.307 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.348 -9.784 1.855 1.00 0.00 O ATOM 0 H GLU A 6 4.659 -11.285 0.566 1.00 0.00 H new ATOM 0 HA GLU A 6 6.180 -8.997 0.904 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.219 -11.337 -0.959 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.229 -9.963 -1.361 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.257 -11.085 1.458 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.185 -11.871 0.196 1.00 0.00 H new ATOM 77 N MET A 7 4.001 -8.732 -1.439 1.00 0.00 N ATOM 78 CA MET A 7 3.411 -7.835 -2.418 1.00 0.00 C ATOM 79 C MET A 7 2.506 -6.803 -1.741 1.00 0.00 C ATOM 80 O MET A 7 2.916 -5.666 -1.514 1.00 0.00 O ATOM 81 CB MET A 7 2.594 -8.646 -3.427 1.00 0.00 C ATOM 82 CG MET A 7 3.472 -9.124 -4.585 1.00 0.00 C ATOM 83 SD MET A 7 2.523 -9.161 -6.096 1.00 0.00 S ATOM 84 CE MET A 7 3.751 -8.568 -7.248 1.00 0.00 C ATOM 0 H MET A 7 3.421 -9.533 -1.190 1.00 0.00 H new ATOM 0 HA MET A 7 4.215 -7.306 -2.929 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.143 -9.505 -2.929 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.777 -8.036 -3.813 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.329 -8.460 -4.700 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.865 -10.117 -4.368 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.293 -8.427 -8.227 1.00 0.00 H new ATOM 0 HE2 MET A 7 4.152 -7.618 -6.895 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.558 -9.296 -7.326 1.00 0.00 H new ATOM 92 N ALA A 8 1.291 -7.237 -1.437 1.00 0.00 N ATOM 93 CA ALA A 8 0.326 -6.365 -0.790 1.00 0.00 C ATOM 94 C ALA A 8 0.971 -5.719 0.437 1.00 0.00 C ATOM 95 O ALA A 8 0.529 -4.664 0.893 1.00 0.00 O ATOM 96 CB ALA A 8 -0.929 -7.167 -0.436 1.00 0.00 C ATOM 0 H ALA A 8 0.953 -8.181 -1.627 1.00 0.00 H new ATOM 0 HA ALA A 8 0.022 -5.563 -1.462 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.654 -6.513 0.050 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.365 -7.580 -1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.663 -7.979 0.240 1.00 0.00 H new ATOM 102 N GLY A 9 2.004 -6.378 0.940 1.00 0.00 N ATOM 103 CA GLY A 9 2.714 -5.880 2.106 1.00 0.00 C ATOM 104 C GLY A 9 3.677 -4.755 1.723 1.00 0.00 C ATOM 105 O GLY A 9 3.913 -3.840 2.511 1.00 0.00 O ATOM 0 H GLY A 9 2.367 -7.253 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.999 -5.516 2.843 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.268 -6.694 2.574 1.00 0.00 H new ATOM 109 N ALA A 10 4.207 -4.859 0.514 1.00 0.00 N ATOM 110 CA ALA A 10 5.139 -3.861 0.016 1.00 0.00 C ATOM 111 C ALA A 10 4.367 -2.788 -0.754 1.00 0.00 C ATOM 112 O ALA A 10 4.859 -1.675 -0.936 1.00 0.00 O ATOM 113 CB ALA A 10 6.206 -4.541 -0.844 1.00 0.00 C ATOM 0 H ALA A 10 4.009 -5.619 -0.136 1.00 0.00 H new ATOM 0 HA ALA A 10 5.652 -3.370 0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.904 -3.792 -1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.746 -5.273 -0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.729 -5.043 -1.686 1.00 0.00 H new ATOM 119 N PHE A 11 3.170 -3.159 -1.185 1.00 0.00 N ATOM 120 CA PHE A 11 2.326 -2.241 -1.931 1.00 0.00 C ATOM 121 C PHE A 11 1.636 -1.247 -0.995 1.00 0.00 C ATOM 122 O PHE A 11 1.485 -0.073 -1.332 1.00 0.00 O ATOM 123 CB PHE A 11 1.261 -3.085 -2.634 1.00 0.00 C ATOM 124 CG PHE A 11 1.774 -3.837 -3.864 1.00 0.00 C ATOM 125 CD1 PHE A 11 2.618 -3.221 -4.734 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.388 -5.122 -4.085 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.095 -3.918 -5.876 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.865 -5.820 -5.227 1.00 0.00 C ATOM 129 CZ PHE A 11 2.708 -5.203 -6.097 1.00 0.00 C ATOM 0 H PHE A 11 2.765 -4.082 -1.032 1.00 0.00 H new ATOM 0 HA PHE A 11 2.929 -1.673 -2.640 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.856 -3.805 -1.923 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.438 -2.436 -2.935 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.926 -2.201 -4.557 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.719 -5.612 -3.393 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.764 -3.428 -6.568 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.558 -6.840 -5.404 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.071 -5.734 -6.965 1.00 0.00 H new ATOM 138 N VAL A 12 1.234 -1.753 0.162 1.00 0.00 N ATOM 139 CA VAL A 12 0.563 -0.924 1.149 1.00 0.00 C ATOM 140 C VAL A 12 1.336 0.386 1.318 1.00 0.00 C ATOM 141 O VAL A 12 0.736 1.447 1.484 1.00 0.00 O ATOM 142 CB VAL A 12 0.404 -1.696 2.460 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.865 -2.552 2.441 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.640 -2.553 2.745 1.00 0.00 C ATOM 0 H VAL A 12 1.360 -2.727 0.438 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.442 -0.669 0.813 1.00 0.00 H new ATOM 0 HB VAL A 12 0.307 -0.970 3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.955 -3.091 3.384 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.735 -1.910 2.306 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.810 -3.266 1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.501 -3.091 3.683 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.782 -3.267 1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.518 -1.911 2.822 1.00 0.00 H new ATOM 154 N ALA A 13 2.655 0.270 1.270 1.00 0.00 N ATOM 155 CA ALA A 13 3.515 1.431 1.415 1.00 0.00 C ATOM 156 C ALA A 13 3.493 2.242 0.117 1.00 0.00 C ATOM 157 O ALA A 13 3.270 3.451 0.139 1.00 0.00 O ATOM 158 CB ALA A 13 4.925 0.979 1.796 1.00 0.00 C ATOM 0 H ALA A 13 3.149 -0.612 1.133 1.00 0.00 H new ATOM 0 HA ALA A 13 3.154 2.078 2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.570 1.851 1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.890 0.434 2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.322 0.329 1.016 1.00 0.00 H new ATOM 164 N VAL A 14 3.730 1.543 -0.984 1.00 0.00 N ATOM 165 CA VAL A 14 3.742 2.181 -2.289 1.00 0.00 C ATOM 166 C VAL A 14 2.464 3.007 -2.458 1.00 0.00 C ATOM 167 O VAL A 14 2.419 3.925 -3.275 1.00 0.00 O ATOM 168 CB VAL A 14 3.923 1.129 -3.385 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.791 1.757 -4.774 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.264 0.408 -3.235 1.00 0.00 C ATOM 0 H VAL A 14 3.915 0.540 -0.998 1.00 0.00 H new ATOM 0 HA VAL A 14 4.586 2.865 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 14 3.130 0.389 -3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.924 0.988 -5.535 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.803 2.204 -4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.553 2.527 -4.899 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.368 -0.335 -4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.076 1.131 -3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.304 -0.087 -2.265 1.00 0.00 H new ATOM 180 N PHE A 15 1.458 2.650 -1.672 1.00 0.00 N ATOM 181 CA PHE A 15 0.185 3.347 -1.726 1.00 0.00 C ATOM 182 C PHE A 15 0.170 4.537 -0.765 1.00 0.00 C ATOM 183 O PHE A 15 -0.188 5.649 -1.153 1.00 0.00 O ATOM 184 CB PHE A 15 -0.890 2.347 -1.295 1.00 0.00 C ATOM 185 CG PHE A 15 -2.265 2.974 -1.059 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.932 3.559 -2.089 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.821 2.947 0.182 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.209 4.141 -1.870 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.097 3.530 0.402 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.764 4.115 -0.629 1.00 0.00 C ATOM 0 H PHE A 15 1.499 1.888 -0.995 1.00 0.00 H new ATOM 0 HA PHE A 15 0.010 3.725 -2.733 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.981 1.575 -2.059 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.566 1.853 -0.379 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.491 3.581 -3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.292 2.482 1.001 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.739 4.604 -2.689 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.538 3.509 1.388 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.734 4.559 -0.462 1.00 0.00 H new ATOM 199 N LEU A 16 0.564 4.266 0.470 1.00 0.00 N ATOM 200 CA LEU A 16 0.602 5.301 1.489 1.00 0.00 C ATOM 201 C LEU A 16 1.640 6.355 1.102 1.00 0.00 C ATOM 202 O LEU A 16 1.374 7.552 1.182 1.00 0.00 O ATOM 203 CB LEU A 16 0.836 4.685 2.870 1.00 0.00 C ATOM 204 CG LEU A 16 1.716 5.493 3.824 1.00 0.00 C ATOM 205 CD1 LEU A 16 0.968 6.715 4.360 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.258 4.611 4.952 1.00 0.00 C ATOM 0 H LEU A 16 0.860 3.343 0.789 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.360 5.809 1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.133 4.529 3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.287 3.702 2.736 1.00 0.00 H new ATOM 0 HG LEU A 16 2.575 5.863 3.264 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.617 7.271 5.036 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.675 7.356 3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.078 6.389 4.898 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.881 5.211 5.616 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.426 4.190 5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.854 3.803 4.528 1.00 0.00 H new ATOM 217 N LEU A 17 2.803 5.870 0.690 1.00 0.00 N ATOM 218 CA LEU A 17 3.883 6.756 0.289 1.00 0.00 C ATOM 219 C LEU A 17 3.433 7.594 -0.909 1.00 0.00 C ATOM 220 O LEU A 17 3.917 8.706 -1.109 1.00 0.00 O ATOM 221 CB LEU A 17 5.163 5.958 0.035 1.00 0.00 C ATOM 222 CG LEU A 17 5.859 6.216 -1.304 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.514 7.598 -1.324 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.859 5.103 -1.624 1.00 0.00 C ATOM 0 H LEU A 17 3.021 4.876 0.625 1.00 0.00 H new ATOM 0 HA LEU A 17 4.122 7.452 1.093 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.869 6.176 0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.925 4.896 0.100 1.00 0.00 H new ATOM 0 HG LEU A 17 5.104 6.207 -2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.001 7.756 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.753 8.364 -1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.255 7.661 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.340 5.310 -2.580 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.615 5.057 -0.840 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.335 4.149 -1.680 1.00 0.00 H new ATOM 235 N ALA A 18 2.511 7.027 -1.673 1.00 0.00 N ATOM 236 CA ALA A 18 1.990 7.709 -2.846 1.00 0.00 C ATOM 237 C ALA A 18 1.067 8.846 -2.402 1.00 0.00 C ATOM 238 O ALA A 18 1.072 9.922 -2.996 1.00 0.00 O ATOM 239 CB ALA A 18 1.278 6.700 -3.749 1.00 0.00 C ATOM 0 H ALA A 18 2.112 6.104 -1.503 1.00 0.00 H new ATOM 0 HA ALA A 18 2.801 8.150 -3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.887 7.211 -4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.983 5.930 -4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.455 6.239 -3.202 1.00 0.00 H new ATOM 245 N MET A 19 0.295 8.567 -1.361 1.00 0.00 N ATOM 246 CA MET A 19 -0.631 9.552 -0.831 1.00 0.00 C ATOM 247 C MET A 19 0.084 10.533 0.100 1.00 0.00 C ATOM 248 O MET A 19 -0.537 11.443 0.645 1.00 0.00 O ATOM 249 CB MET A 19 -1.748 8.842 -0.063 1.00 0.00 C ATOM 250 CG MET A 19 -3.103 9.059 -0.740 1.00 0.00 C ATOM 251 SD MET A 19 -3.993 10.371 0.080 1.00 0.00 S ATOM 252 CE MET A 19 -5.364 10.567 -1.046 1.00 0.00 C ATOM 0 H MET A 19 0.293 7.672 -0.871 1.00 0.00 H new ATOM 0 HA MET A 19 -1.051 10.113 -1.666 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.533 7.775 -0.005 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.785 9.216 0.960 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.958 9.309 -1.791 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.686 8.138 -0.709 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.024 11.354 -0.682 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.988 10.836 -2.033 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.918 9.630 -1.112 1.00 0.00 H new