USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 75 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 LEU N :NH3+ -105:sc= -0.567 (180deg=-1.92!) USER MOD Single : A 6 THR OG1 : rot 0:sc= 0.746 USER MOD Single : A 8 SER OG : rot 180:sc= 0.107 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.311 5.266 3.514 1.00 0.00 N ATOM 2 CA LEU A 1 0.102 4.803 3.406 1.00 0.00 C ATOM 3 C LEU A 1 0.435 4.355 1.979 1.00 0.00 C ATOM 4 O LEU A 1 0.770 5.180 1.128 1.00 0.00 O ATOM 5 CB LEU A 1 0.328 3.658 4.406 1.00 0.00 C ATOM 6 CG LEU A 1 0.745 4.099 5.810 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.465 2.997 6.820 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.217 4.481 5.831 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.333 6.304 3.572 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.843 4.955 2.676 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.744 4.862 4.369 1.00 0.00 H new ATOM 0 HA LEU A 1 0.768 5.633 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.590 3.076 4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.095 2.994 4.007 1.00 0.00 H new ATOM 0 HG LEU A 1 0.157 4.975 6.086 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.768 3.328 7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.601 2.768 6.823 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.027 2.103 6.549 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.498 4.792 6.837 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.820 3.622 5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.390 5.302 5.136 1.00 0.00 H new ATOM 22 N GLU A 2 0.347 3.051 1.720 1.00 0.00 N ATOM 23 CA GLU A 2 0.645 2.509 0.399 1.00 0.00 C ATOM 24 C GLU A 2 0.114 1.088 0.266 1.00 0.00 C ATOM 25 O GLU A 2 0.235 0.289 1.188 1.00 0.00 O ATOM 26 CB GLU A 2 2.164 2.500 0.136 1.00 0.00 C ATOM 27 CG GLU A 2 3.018 2.959 1.310 1.00 0.00 C ATOM 28 CD GLU A 2 3.379 4.429 1.233 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.911 4.856 0.187 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.128 5.154 2.219 1.00 0.00 O ATOM 0 H GLU A 2 0.071 2.352 2.409 1.00 0.00 H new ATOM 0 HA GLU A 2 0.156 3.151 -0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.465 1.489 -0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.374 3.141 -0.720 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.482 2.769 2.240 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.932 2.366 1.342 1.00 0.00 H new ATOM 37 N ASP A 3 -0.439 0.754 -0.892 1.00 0.00 N ATOM 38 CA ASP A 3 -0.925 -0.601 -1.106 1.00 0.00 C ATOM 39 C ASP A 3 0.262 -1.542 -1.099 1.00 0.00 C ATOM 40 O ASP A 3 0.159 -2.686 -0.671 1.00 0.00 O ATOM 41 CB ASP A 3 -1.701 -0.711 -2.419 1.00 0.00 C ATOM 42 CG ASP A 3 -2.535 -1.974 -2.496 1.00 0.00 C ATOM 43 OD1 ASP A 3 -1.972 -3.039 -2.820 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.754 -1.897 -2.231 1.00 0.00 O ATOM 0 H ASP A 3 -0.561 1.388 -1.682 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.615 -0.870 -0.306 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.351 0.157 -2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.001 -0.690 -3.254 1.00 0.00 H new ATOM 49 N GLY A 4 1.410 -1.026 -1.518 1.00 0.00 N ATOM 50 CA GLY A 4 2.613 -1.816 -1.483 1.00 0.00 C ATOM 51 C GLY A 4 3.029 -2.039 -0.051 1.00 0.00 C ATOM 52 O GLY A 4 3.675 -3.035 0.277 1.00 0.00 O ATOM 0 H GLY A 4 1.524 -0.079 -1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.446 -2.773 -1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.409 -1.310 -2.029 1.00 0.00 H new ATOM 56 N ARG A 5 2.627 -1.102 0.812 1.00 0.00 N ATOM 57 CA ARG A 5 2.926 -1.186 2.226 1.00 0.00 C ATOM 58 C ARG A 5 2.468 -2.534 2.757 1.00 0.00 C ATOM 59 O ARG A 5 3.190 -3.213 3.486 1.00 0.00 O ATOM 60 CB ARG A 5 2.238 -0.049 2.989 1.00 0.00 C ATOM 61 CG ARG A 5 2.295 -0.185 4.502 1.00 0.00 C ATOM 62 CD ARG A 5 3.687 0.107 5.039 1.00 0.00 C ATOM 63 NE ARG A 5 3.644 0.782 6.334 1.00 0.00 N ATOM 64 CZ ARG A 5 3.202 0.211 7.452 1.00 0.00 C ATOM 65 NH1 ARG A 5 2.768 -1.043 7.439 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.196 0.895 8.588 1.00 0.00 N ATOM 0 H ARG A 5 2.091 -0.276 0.545 1.00 0.00 H new ATOM 0 HA ARG A 5 4.002 -1.088 2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.700 0.896 2.703 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.194 0.001 2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.578 0.499 4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.998 -1.194 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.242 -0.826 5.135 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.228 0.727 4.325 1.00 0.00 H new ATOM 0 HE ARG A 5 3.972 1.747 6.384 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.772 -1.575 6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.431 -1.475 8.299 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.530 1.859 8.605 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.857 0.458 9.445 1.00 0.00 H new ATOM 80 N THR A 6 1.262 -2.911 2.352 1.00 0.00 N ATOM 81 CA THR A 6 0.668 -4.177 2.741 1.00 0.00 C ATOM 82 C THR A 6 -0.661 -4.365 2.011 1.00 0.00 C ATOM 83 O THR A 6 -1.728 -4.379 2.625 1.00 0.00 O ATOM 84 CB THR A 6 0.462 -4.232 4.261 1.00 0.00 C ATOM 85 OG1 THR A 6 1.703 -4.328 4.934 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.390 -5.399 4.720 1.00 0.00 C ATOM 0 H THR A 6 0.670 -2.345 1.744 1.00 0.00 H new ATOM 0 HA THR A 6 1.343 -4.987 2.463 1.00 0.00 H new ATOM 0 HB THR A 6 -0.057 -3.305 4.506 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.431 -4.332 4.278 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.491 -5.371 5.805 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.377 -5.331 4.262 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.084 -6.335 4.424 1.00 0.00 H new ATOM 94 N LEU A 7 -0.583 -4.486 0.689 1.00 0.00 N ATOM 95 CA LEU A 7 -1.769 -4.649 -0.147 1.00 0.00 C ATOM 96 C LEU A 7 -2.836 -3.632 0.232 1.00 0.00 C ATOM 97 O LEU A 7 -2.552 -2.689 0.962 1.00 0.00 O ATOM 98 CB LEU A 7 -2.317 -6.074 -0.031 1.00 0.00 C ATOM 99 CG LEU A 7 -2.127 -6.945 -1.274 1.00 0.00 C ATOM 100 CD1 LEU A 7 -2.900 -6.372 -2.451 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.650 -7.068 -1.614 1.00 0.00 C ATOM 0 H LEU A 7 0.295 -4.474 0.170 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.484 -4.475 -1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.835 -6.564 0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.382 -6.020 0.197 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.517 -7.940 -1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.753 -7.005 -3.326 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.961 -6.334 -2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.541 -5.366 -2.667 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.531 -7.691 -2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.238 -6.078 -1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.121 -7.524 -0.777 1.00 0.00 H new ATOM 113 N SER A 8 -4.056 -3.824 -0.262 1.00 0.00 N ATOM 114 CA SER A 8 -5.145 -2.907 0.051 1.00 0.00 C ATOM 115 C SER A 8 -5.376 -2.872 1.552 1.00 0.00 C ATOM 116 O SER A 8 -6.325 -3.460 2.070 1.00 0.00 O ATOM 117 CB SER A 8 -6.424 -3.315 -0.663 1.00 0.00 C ATOM 118 OG SER A 8 -6.329 -4.631 -1.182 1.00 0.00 O ATOM 0 H SER A 8 -4.313 -4.598 -0.874 1.00 0.00 H new ATOM 0 HA SER A 8 -4.865 -1.912 -0.295 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.264 -3.255 0.029 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.629 -2.616 -1.474 1.00 0.00 H new ATOM 0 HG SER A 8 -7.166 -4.866 -1.634 1.00 0.00 H new ATOM 124 N ASP A 9 -4.469 -2.206 2.236 1.00 0.00 N ATOM 125 CA ASP A 9 -4.510 -2.104 3.679 1.00 0.00 C ATOM 126 C ASP A 9 -3.439 -1.154 4.171 1.00 0.00 C ATOM 127 O ASP A 9 -3.725 -0.091 4.723 1.00 0.00 O ATOM 128 CB ASP A 9 -4.262 -3.478 4.265 1.00 0.00 C ATOM 129 CG ASP A 9 -5.431 -3.994 5.081 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.967 -3.222 5.904 1.00 0.00 O ATOM 131 OD2 ASP A 9 -5.808 -5.171 4.899 1.00 0.00 O ATOM 0 H ASP A 9 -3.682 -1.720 1.806 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.484 -1.725 3.988 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.052 -4.179 3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.373 -3.443 4.895 1.00 0.00 H new ATOM 136 N TYR A 10 -2.193 -1.553 3.934 1.00 0.00 N ATOM 137 CA TYR A 10 -1.030 -0.763 4.306 1.00 0.00 C ATOM 138 C TYR A 10 -0.679 -0.965 5.776 1.00 0.00 C ATOM 139 O TYR A 10 -0.070 -0.050 6.369 1.00 0.00 O ATOM 140 CB TYR A 10 -1.265 0.723 4.023 1.00 0.00 C ATOM 141 CG TYR A 10 -2.027 1.030 2.741 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.451 0.032 1.853 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.322 2.346 2.418 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.136 0.354 0.702 1.00 0.00 C ATOM 145 CE2 TYR A 10 -3.006 2.670 1.266 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.411 1.672 0.410 1.00 0.00 C ATOM 147 OH TYR A 10 -4.093 1.991 -0.741 1.00 0.00 O ATOM 148 OXT TYR A 10 -1.017 -2.036 6.322 1.00 0.00 O ATOM 0 H TYR A 10 -1.964 -2.436 3.477 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.192 -1.105 3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.811 1.154 4.862 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.298 1.225 3.980 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.238 -1.003 2.074 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.008 3.136 3.085 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.457 -0.427 0.029 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.223 3.703 1.036 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.206 2.963 -0.796 1.00 0.00 H new TER 158 TYR A 10