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 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 143:sc= -0.528 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 0.315 -11.455 0.541 1.00 0.00 N ATOM 57 CA GLY A 5 0.750 -10.255 1.234 1.00 0.00 C ATOM 58 C GLY A 5 2.243 -10.002 1.009 1.00 0.00 C ATOM 59 O GLY A 5 2.698 -8.861 1.066 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.175 -9.399 0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.551 -10.355 2.301 1.00 0.00 H new ATOM 63 N GLU A 6 2.962 -11.086 0.760 1.00 0.00 N ATOM 64 CA GLU A 6 4.394 -10.996 0.526 1.00 0.00 C ATOM 65 C GLU A 6 4.691 -9.953 -0.553 1.00 0.00 C ATOM 66 O GLU A 6 5.806 -9.439 -0.634 1.00 0.00 O ATOM 67 CB GLU A 6 4.974 -12.360 0.147 1.00 0.00 C ATOM 68 CG GLU A 6 5.996 -12.830 1.183 1.00 0.00 C ATOM 69 CD GLU A 6 7.175 -13.535 0.510 1.00 0.00 C ATOM 70 OE1 GLU A 6 6.976 -14.523 -0.213 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.333 -13.022 0.759 1.00 0.00 O ATOM 0 H GLU A 6 2.581 -12.031 0.715 1.00 0.00 H new ATOM 0 HA GLU A 6 4.875 -10.679 1.451 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.170 -13.091 0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.447 -12.298 -0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.357 -11.976 1.756 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.517 -13.508 1.889 1.00 0.00 H new ATOM 77 N MET A 7 3.675 -9.672 -1.355 1.00 0.00 N ATOM 78 CA MET A 7 3.814 -8.700 -2.426 1.00 0.00 C ATOM 79 C MET A 7 3.182 -7.363 -2.038 1.00 0.00 C ATOM 80 O MET A 7 3.886 -6.374 -1.833 1.00 0.00 O ATOM 81 CB MET A 7 3.141 -9.236 -3.692 1.00 0.00 C ATOM 82 CG MET A 7 4.047 -10.233 -4.414 1.00 0.00 C ATOM 83 SD MET A 7 3.443 -10.518 -6.070 1.00 0.00 S ATOM 84 CE MET A 7 4.530 -11.842 -6.573 1.00 0.00 C ATOM 0 H MET A 7 2.752 -10.100 -1.285 1.00 0.00 H new ATOM 0 HA MET A 7 4.876 -8.538 -2.609 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.199 -9.718 -3.431 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.901 -8.408 -4.359 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.067 -9.850 -4.451 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.079 -11.173 -3.863 1.00 0.00 H new ATOM 0 HE1 MET A 7 4.288 -12.144 -7.592 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.564 -11.499 -6.532 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.402 -12.692 -5.903 1.00 0.00 H new ATOM 92 N ALA A 8 1.859 -7.373 -1.948 1.00 0.00 N ATOM 93 CA ALA A 8 1.124 -6.173 -1.587 1.00 0.00 C ATOM 94 C ALA A 8 1.709 -5.590 -0.299 1.00 0.00 C ATOM 95 O ALA A 8 1.539 -4.405 -0.017 1.00 0.00 O ATOM 96 CB ALA A 8 -0.363 -6.506 -1.455 1.00 0.00 C ATOM 0 H ALA A 8 1.278 -8.194 -2.119 1.00 0.00 H new ATOM 0 HA ALA A 8 1.220 -5.415 -2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.915 -5.606 -1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.736 -6.888 -2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.499 -7.262 -0.681 1.00 0.00 H new ATOM 102 N GLY A 9 2.384 -6.450 0.449 1.00 0.00 N ATOM 103 CA GLY A 9 2.995 -6.035 1.701 1.00 0.00 C ATOM 104 C GLY A 9 3.956 -4.866 1.481 1.00 0.00 C ATOM 105 O GLY A 9 4.164 -4.051 2.379 1.00 0.00 O ATOM 0 H GLY A 9 2.522 -7.433 0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.219 -5.744 2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.532 -6.874 2.143 1.00 0.00 H new ATOM 109 N ALA A 10 4.518 -4.821 0.282 1.00 0.00 N ATOM 110 CA ALA A 10 5.453 -3.765 -0.068 1.00 0.00 C ATOM 111 C ALA A 10 4.698 -2.627 -0.756 1.00 0.00 C ATOM 112 O ALA A 10 5.198 -1.506 -0.841 1.00 0.00 O ATOM 113 CB ALA A 10 6.567 -4.339 -0.945 1.00 0.00 C ATOM 0 H ALA A 10 4.344 -5.499 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 10 5.921 -3.356 0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.268 -3.547 -1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.093 -5.123 -0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.135 -4.757 -1.854 1.00 0.00 H new ATOM 119 N PHE A 11 3.505 -2.955 -1.232 1.00 0.00 N ATOM 120 CA PHE A 11 2.675 -1.974 -1.911 1.00 0.00 C ATOM 121 C PHE A 11 2.018 -1.022 -0.908 1.00 0.00 C ATOM 122 O PHE A 11 1.889 0.171 -1.172 1.00 0.00 O ATOM 123 CB PHE A 11 1.582 -2.748 -2.651 1.00 0.00 C ATOM 124 CG PHE A 11 2.065 -3.438 -3.928 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.120 -4.295 -3.881 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.440 -3.194 -5.111 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.569 -4.935 -5.066 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.888 -3.834 -6.296 1.00 0.00 C ATOM 129 CZ PHE A 11 2.943 -4.692 -6.249 1.00 0.00 C ATOM 0 H PHE A 11 3.094 -3.886 -1.161 1.00 0.00 H new ATOM 0 HA PHE A 11 3.284 -1.379 -2.591 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.165 -3.499 -1.980 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.773 -2.062 -2.904 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.616 -4.489 -2.942 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.603 -2.513 -5.149 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.407 -5.615 -5.028 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.391 -3.640 -7.235 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.283 -5.180 -7.150 1.00 0.00 H new ATOM 138 N VAL A 12 1.621 -1.588 0.223 1.00 0.00 N ATOM 139 CA VAL A 12 0.982 -0.805 1.266 1.00 0.00 C ATOM 140 C VAL A 12 1.761 0.496 1.472 1.00 0.00 C ATOM 141 O VAL A 12 1.167 1.553 1.681 1.00 0.00 O ATOM 142 CB VAL A 12 0.860 -1.637 2.545 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.424 -2.469 2.537 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.089 -2.527 2.739 1.00 0.00 C ATOM 0 H VAL A 12 1.730 -2.579 0.439 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.032 -0.534 0.972 1.00 0.00 H new ATOM 0 HB VAL A 12 0.808 -0.949 3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.486 -3.051 3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.287 -1.806 2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.415 -3.144 1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.977 -3.108 3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.186 -3.204 1.890 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.981 -1.905 2.811 1.00 0.00 H new ATOM 154 N ALA A 13 3.079 0.376 1.406 1.00 0.00 N ATOM 155 CA ALA A 13 3.945 1.530 1.582 1.00 0.00 C ATOM 156 C ALA A 13 3.855 2.423 0.344 1.00 0.00 C ATOM 157 O ALA A 13 3.520 3.602 0.448 1.00 0.00 O ATOM 158 CB ALA A 13 5.374 1.057 1.857 1.00 0.00 C ATOM 0 H ALA A 13 3.568 -0.502 1.233 1.00 0.00 H new ATOM 0 HA ALA A 13 3.626 2.123 2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.024 1.922 1.989 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.389 0.450 2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.728 0.462 1.016 1.00 0.00 H new ATOM 164 N VAL A 14 4.159 1.828 -0.801 1.00 0.00 N ATOM 165 CA VAL A 14 4.116 2.556 -2.057 1.00 0.00 C ATOM 166 C VAL A 14 2.857 3.424 -2.096 1.00 0.00 C ATOM 167 O VAL A 14 2.828 4.454 -2.769 1.00 0.00 O ATOM 168 CB VAL A 14 4.206 1.580 -3.231 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.992 2.301 -4.563 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.541 0.831 -3.221 1.00 0.00 C ATOM 0 H VAL A 14 4.436 0.850 -0.884 1.00 0.00 H new ATOM 0 HA VAL A 14 4.973 3.224 -2.141 1.00 0.00 H new ATOM 0 HB VAL A 14 3.409 0.846 -3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.061 1.583 -5.380 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.006 2.766 -4.571 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.756 3.068 -4.688 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.579 0.144 -4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.360 1.546 -3.298 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.636 0.269 -2.292 1.00 0.00 H new ATOM 180 N PHE A 15 1.845 2.976 -1.367 1.00 0.00 N ATOM 181 CA PHE A 15 0.586 3.699 -1.310 1.00 0.00 C ATOM 182 C PHE A 15 0.652 4.836 -0.289 1.00 0.00 C ATOM 183 O PHE A 15 0.423 5.995 -0.631 1.00 0.00 O ATOM 184 CB PHE A 15 -0.485 2.698 -0.872 1.00 0.00 C ATOM 185 CG PHE A 15 -1.837 3.335 -0.544 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.603 3.855 -1.541 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.271 3.383 0.743 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.857 4.447 -1.237 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.526 3.975 1.048 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.292 4.495 0.052 1.00 0.00 C ATOM 0 H PHE A 15 1.872 2.121 -0.811 1.00 0.00 H new ATOM 0 HA PHE A 15 0.363 4.134 -2.284 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.625 1.962 -1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.127 2.159 0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.257 3.817 -2.563 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.662 2.971 1.534 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.466 4.859 -2.028 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.872 4.012 2.071 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.246 4.946 0.284 1.00 0.00 H new ATOM 199 N LEU A 16 0.967 4.465 0.943 1.00 0.00 N ATOM 200 CA LEU A 16 1.065 5.439 2.016 1.00 0.00 C ATOM 201 C LEU A 16 2.124 6.483 1.654 1.00 0.00 C ATOM 202 O LEU A 16 1.932 7.675 1.889 1.00 0.00 O ATOM 203 CB LEU A 16 1.322 4.741 3.353 1.00 0.00 C ATOM 204 CG LEU A 16 1.582 5.657 4.550 1.00 0.00 C ATOM 205 CD1 LEU A 16 0.407 6.610 4.777 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.911 4.842 5.803 1.00 0.00 C ATOM 0 H LEU A 16 1.158 3.503 1.222 1.00 0.00 H new ATOM 0 HA LEU A 16 0.120 5.969 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.462 4.112 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.179 4.078 3.235 1.00 0.00 H new ATOM 0 HG LEU A 16 2.455 6.271 4.327 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.618 7.250 5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.262 7.227 3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.498 6.033 4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.092 5.517 6.639 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.074 4.186 6.041 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.803 4.241 5.623 1.00 0.00 H new ATOM 217 N LEU A 17 3.220 5.997 1.090 1.00 0.00 N ATOM 218 CA LEU A 17 4.309 6.872 0.694 1.00 0.00 C ATOM 219 C LEU A 17 3.882 7.694 -0.524 1.00 0.00 C ATOM 220 O LEU A 17 4.426 8.768 -0.776 1.00 0.00 O ATOM 221 CB LEU A 17 5.591 6.068 0.473 1.00 0.00 C ATOM 222 CG LEU A 17 6.220 6.175 -0.918 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.890 7.536 -1.113 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.188 5.017 -1.173 1.00 0.00 C ATOM 0 H LEU A 17 3.377 5.008 0.898 1.00 0.00 H new ATOM 0 HA LEU A 17 4.537 7.579 1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.328 6.389 1.209 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.377 5.018 0.673 1.00 0.00 H new ATOM 0 HG LEU A 17 5.425 6.099 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.329 7.586 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.147 8.326 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.672 7.667 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.621 5.117 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.983 5.037 -0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.650 4.071 -1.105 1.00 0.00 H new ATOM 235 N ALA A 18 2.911 7.157 -1.248 1.00 0.00 N ATOM 236 CA ALA A 18 2.402 7.826 -2.433 1.00 0.00 C ATOM 237 C ALA A 18 1.340 8.847 -2.022 1.00 0.00 C ATOM 238 O ALA A 18 1.003 9.743 -2.795 1.00 0.00 O ATOM 239 CB ALA A 18 1.862 6.784 -3.416 1.00 0.00 C ATOM 0 H ALA A 18 2.463 6.265 -1.036 1.00 0.00 H new ATOM 0 HA ALA A 18 3.200 8.368 -2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.480 7.286 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.664 6.102 -3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.057 6.221 -2.944 1.00 0.00 H new ATOM 245 N MET A 19 0.841 8.677 -0.807 1.00 0.00 N ATOM 246 CA MET A 19 -0.176 9.573 -0.283 1.00 0.00 C ATOM 247 C MET A 19 0.418 10.943 0.050 1.00 0.00 C ATOM 248 O MET A 19 -0.250 11.966 -0.099 1.00 0.00 O ATOM 249 CB MET A 19 -0.793 8.964 0.977 1.00 0.00 C ATOM 250 CG MET A 19 -2.300 8.759 0.806 1.00 0.00 C ATOM 251 SD MET A 19 -3.129 8.989 2.370 1.00 0.00 S ATOM 252 CE MET A 19 -2.705 10.693 2.698 1.00 0.00 C ATOM 0 H MET A 19 1.122 7.932 -0.170 1.00 0.00 H new ATOM 0 HA MET A 19 -0.943 9.707 -1.046 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.315 8.009 1.195 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.606 9.616 1.830 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.690 9.463 0.071 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.498 7.758 0.424 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.550 11.194 3.171 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.842 10.732 3.363 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.464 11.195 1.761 1.00 0.00 H new