USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 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+ -169:sc= 0.929 (180deg=0.766) USER MOD Single : A 3 SER OG : rot 9:sc= 0.655 USER MOD Single : A 7 MET CE :methyl 161:sc= 0 (180deg=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.190 -1.196 3.566 1.00 0.00 N ATOM 2 CA GLU A 1 -6.661 -1.327 3.406 1.00 0.00 C ATOM 3 C GLU A 1 -7.114 -0.668 2.099 1.00 0.00 C ATOM 4 O GLU A 1 -8.271 -0.819 1.692 1.00 0.00 O ATOM 5 CB GLU A 1 -7.335 -0.671 4.627 1.00 0.00 C ATOM 6 CG GLU A 1 -8.839 -0.923 4.742 1.00 0.00 C ATOM 7 CD GLU A 1 -9.456 -0.257 5.958 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.398 0.988 6.051 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.997 -0.983 6.818 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.871 -1.800 4.350 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.718 -1.491 2.688 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.950 -0.205 3.773 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.947 -2.377 3.354 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.849 -1.036 5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.163 0.405 4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.334 -0.557 3.843 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.020 -1.997 4.791 1.00 0.00 H new ATOM 18 N GLU A 2 -6.186 0.059 1.462 1.00 0.00 N ATOM 19 CA GLU A 2 -6.454 0.754 0.200 1.00 0.00 C ATOM 20 C GLU A 2 -5.943 -0.053 -0.989 1.00 0.00 C ATOM 21 O GLU A 2 -6.658 -0.215 -1.985 1.00 0.00 O ATOM 22 CB GLU A 2 -5.809 2.151 0.213 1.00 0.00 C ATOM 23 CG GLU A 2 -6.344 3.103 1.290 1.00 0.00 C ATOM 24 CD GLU A 2 -5.933 2.729 2.712 1.00 0.00 C ATOM 25 OE1 GLU A 2 -4.715 2.698 2.992 1.00 0.00 O ATOM 26 OE2 GLU A 2 -6.830 2.470 3.541 1.00 0.00 O ATOM 0 H GLU A 2 -5.234 0.180 1.807 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.533 0.864 0.096 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.734 2.037 0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.957 2.612 -0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.992 4.112 1.075 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.432 3.126 1.232 1.00 0.00 H new ATOM 33 N SER A 3 -4.693 -0.568 -0.869 1.00 0.00 N ATOM 34 CA SER A 3 -4.023 -1.388 -1.907 1.00 0.00 C ATOM 35 C SER A 3 -3.912 -0.667 -3.257 1.00 0.00 C ATOM 36 O SER A 3 -3.640 -1.299 -4.288 1.00 0.00 O ATOM 37 CB SER A 3 -4.713 -2.754 -2.077 1.00 0.00 C ATOM 38 OG SER A 3 -6.072 -2.606 -2.447 1.00 0.00 O ATOM 0 H SER A 3 -4.117 -0.423 -0.040 1.00 0.00 H new ATOM 0 HA SER A 3 -3.006 -1.555 -1.551 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.189 -3.335 -2.836 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.648 -3.315 -1.144 1.00 0.00 H new ATOM 0 HG SER A 3 -6.254 -1.666 -2.655 1.00 0.00 H new ATOM 44 N ASP A 4 -4.084 0.668 -3.230 1.00 0.00 N ATOM 45 CA ASP A 4 -3.965 1.498 -4.437 1.00 0.00 C ATOM 46 C ASP A 4 -2.486 1.637 -4.807 1.00 0.00 C ATOM 47 O ASP A 4 -2.132 2.226 -5.836 1.00 0.00 O ATOM 48 CB ASP A 4 -4.616 2.880 -4.217 1.00 0.00 C ATOM 49 CG ASP A 4 -3.995 3.687 -3.079 1.00 0.00 C ATOM 50 OD1 ASP A 4 -4.022 3.216 -1.922 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.480 4.791 -3.352 1.00 0.00 O ATOM 0 H ASP A 4 -4.306 1.192 -2.384 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.493 1.017 -5.260 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.541 3.456 -5.139 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.678 2.741 -4.013 1.00 0.00 H new ATOM 56 N ASP A 5 -1.649 1.066 -3.927 1.00 0.00 N ATOM 57 CA ASP A 5 -0.198 1.067 -4.073 1.00 0.00 C ATOM 58 C ASP A 5 0.336 -0.363 -3.995 1.00 0.00 C ATOM 59 O ASP A 5 0.914 -0.872 -4.962 1.00 0.00 O ATOM 60 CB ASP A 5 0.425 1.931 -2.971 1.00 0.00 C ATOM 61 CG ASP A 5 0.006 3.390 -3.052 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.321 4.051 -4.068 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.641 3.873 -2.099 1.00 0.00 O ATOM 0 H ASP A 5 -1.972 0.587 -3.086 1.00 0.00 H new ATOM 0 HA ASP A 5 0.069 1.483 -5.045 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.140 1.530 -1.998 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.511 1.866 -3.037 1.00 0.00 H new ATOM 68 N ASP A 6 0.114 -0.998 -2.828 1.00 0.00 N ATOM 69 CA ASP A 6 0.534 -2.379 -2.560 1.00 0.00 C ATOM 70 C ASP A 6 -0.392 -2.989 -1.511 1.00 0.00 C ATOM 71 O ASP A 6 -0.933 -4.084 -1.704 1.00 0.00 O ATOM 72 CB ASP A 6 2.002 -2.426 -2.080 1.00 0.00 C ATOM 73 CG ASP A 6 2.566 -3.839 -1.959 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.043 -4.627 -1.138 1.00 0.00 O ATOM 75 OD2 ASP A 6 3.529 -4.156 -2.689 1.00 0.00 O ATOM 0 H ASP A 6 -0.366 -0.560 -2.042 1.00 0.00 H new ATOM 0 HA ASP A 6 0.469 -2.957 -3.482 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.620 -1.857 -2.774 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.074 -1.932 -1.111 1.00 0.00 H new ATOM 80 N MET A 7 -0.555 -2.249 -0.408 1.00 0.00 N ATOM 81 CA MET A 7 -1.408 -2.655 0.716 1.00 0.00 C ATOM 82 C MET A 7 -2.263 -1.484 1.183 1.00 0.00 C ATOM 83 O MET A 7 -3.217 -1.664 1.948 1.00 0.00 O ATOM 84 CB MET A 7 -0.559 -3.154 1.893 1.00 0.00 C ATOM 85 CG MET A 7 0.325 -4.356 1.570 1.00 0.00 C ATOM 86 SD MET A 7 -0.618 -5.833 1.135 1.00 0.00 S ATOM 87 CE MET A 7 0.706 -7.000 0.830 1.00 0.00 C ATOM 0 H MET A 7 -0.097 -1.348 -0.269 1.00 0.00 H new ATOM 0 HA MET A 7 -2.052 -3.464 0.370 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.073 -2.337 2.241 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.222 -3.417 2.717 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.989 -4.100 0.744 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.957 -4.576 2.430 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.315 -8.016 0.883 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.125 -6.824 -0.161 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.485 -6.871 1.582 1.00 0.00 H new ATOM 97 N GLY A 8 -1.889 -0.286 0.727 1.00 0.00 N ATOM 98 CA GLY A 8 -2.591 0.930 1.104 1.00 0.00 C ATOM 99 C GLY A 8 -1.727 1.811 1.976 1.00 0.00 C ATOM 100 O GLY A 8 -2.206 2.795 2.550 1.00 0.00 O ATOM 0 H GLY A 8 -1.102 -0.138 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.884 1.477 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.507 0.674 1.636 1.00 0.00 H new ATOM 104 N PHE A 9 -0.442 1.432 2.065 1.00 0.00 N ATOM 105 CA PHE A 9 0.554 2.140 2.858 1.00 0.00 C ATOM 106 C PHE A 9 1.138 3.328 2.086 1.00 0.00 C ATOM 107 O PHE A 9 0.741 4.475 2.317 1.00 0.00 O ATOM 108 CB PHE A 9 1.654 1.148 3.275 1.00 0.00 C ATOM 109 CG PHE A 9 1.221 0.069 4.257 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.037 -0.651 4.095 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.021 -0.226 5.347 1.00 0.00 C ATOM 112 CE1 PHE A 9 -0.328 -1.629 4.999 1.00 0.00 C ATOM 113 CE2 PHE A 9 1.658 -1.204 6.254 1.00 0.00 C ATOM 114 CZ PHE A 9 0.482 -1.905 6.080 1.00 0.00 C ATOM 0 H PHE A 9 -0.070 0.616 1.580 1.00 0.00 H new ATOM 0 HA PHE A 9 0.080 2.548 3.751 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.043 0.665 2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.477 1.709 3.717 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.603 -0.441 3.251 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.944 0.317 5.491 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.248 -2.178 4.859 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.295 -1.420 7.099 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.197 -2.668 6.789 1.00 0.00 H new ATOM 124 N GLY A 10 2.066 3.039 1.172 1.00 0.00 N ATOM 125 CA GLY A 10 2.691 4.081 0.365 1.00 0.00 C ATOM 126 C GLY A 10 3.733 3.537 -0.590 1.00 0.00 C ATOM 127 O GLY A 10 4.935 3.662 -0.333 1.00 0.00 O ATOM 0 H GLY A 10 2.398 2.095 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.922 4.605 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.156 4.815 1.024 1.00 0.00 H new ATOM 131 N LEU A 11 3.262 2.933 -1.707 1.00 0.00 N ATOM 132 CA LEU A 11 4.126 2.345 -2.758 1.00 0.00 C ATOM 133 C LEU A 11 5.152 1.340 -2.192 1.00 0.00 C ATOM 134 O LEU A 11 6.370 1.499 -2.364 1.00 0.00 O ATOM 135 CB LEU A 11 4.823 3.472 -3.557 1.00 0.00 C ATOM 136 CG LEU A 11 3.905 4.405 -4.379 1.00 0.00 C ATOM 137 CD1 LEU A 11 3.004 5.272 -3.495 1.00 0.00 C ATOM 138 CD2 LEU A 11 4.742 5.285 -5.281 1.00 0.00 C ATOM 0 H LEU A 11 2.266 2.840 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 11 3.486 1.775 -3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.393 4.084 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.541 3.014 -4.237 1.00 0.00 H new ATOM 0 HG LEU A 11 3.253 3.770 -4.978 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.381 5.908 -4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.369 4.631 -2.884 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.621 5.895 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.089 5.940 -5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.418 5.888 -4.675 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.323 4.661 -5.961 1.00 0.00 H new ATOM 149 N PHE A 12 4.628 0.302 -1.520 1.00 0.00 N ATOM 150 CA PHE A 12 5.444 -0.756 -0.916 1.00 0.00 C ATOM 151 C PHE A 12 5.567 -1.959 -1.848 1.00 0.00 C ATOM 152 O PHE A 12 4.906 -2.012 -2.891 1.00 0.00 O ATOM 153 CB PHE A 12 4.822 -1.178 0.428 1.00 0.00 C ATOM 154 CG PHE A 12 4.897 -0.140 1.536 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.754 1.220 1.285 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.109 -0.543 2.839 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.826 2.146 2.306 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.182 0.376 3.869 1.00 0.00 C ATOM 159 CZ PHE A 12 5.042 1.723 3.602 1.00 0.00 C ATOM 0 H PHE A 12 3.625 0.176 -1.382 1.00 0.00 H new ATOM 0 HA PHE A 12 6.448 -0.368 -0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.775 -1.431 0.261 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.319 -2.086 0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.584 1.558 0.273 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.220 -1.595 3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.714 3.198 2.091 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.348 0.040 4.882 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.101 2.443 4.404 1.00 0.00 H new ATOM 169 N ASP A 13 6.426 -2.913 -1.457 1.00 0.00 N ATOM 170 CA ASP A 13 6.663 -4.130 -2.237 1.00 0.00 C ATOM 171 C ASP A 13 6.200 -5.360 -1.452 1.00 0.00 C ATOM 172 O ASP A 13 6.575 -5.480 -0.267 1.00 0.00 O ATOM 173 CB ASP A 13 8.159 -4.240 -2.593 1.00 0.00 C ATOM 174 CG ASP A 13 8.481 -5.374 -3.563 1.00 0.00 C ATOM 175 OD1 ASP A 13 7.983 -5.342 -4.711 1.00 0.00 O ATOM 176 OD2 ASP A 13 9.231 -6.292 -3.171 1.00 0.00 O ATOM 177 OXT ASP A 13 5.467 -6.189 -2.031 1.00 0.00 O ATOM 0 H ASP A 13 6.971 -2.860 -0.596 1.00 0.00 H new ATOM 0 HA ASP A 13 6.088 -4.080 -3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.489 -3.297 -3.029 1.00 0.00 H new ATOM 0 HB3 ASP A 13 8.731 -4.385 -1.677 1.00 0.00 H new TER 182 ASP A 13