USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 62 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 6 THR OG1 : rot -8:sc= 0.0958! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.514 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.400 3.074 1.785 1.00 0.00 N ATOM 23 CA GLU A 2 0.665 2.485 0.474 1.00 0.00 C ATOM 24 C GLU A 2 0.151 1.053 0.393 1.00 0.00 C ATOM 25 O GLU A 2 0.239 0.298 1.359 1.00 0.00 O ATOM 26 CB GLU A 2 2.174 2.482 0.160 1.00 0.00 C ATOM 27 CG GLU A 2 3.052 3.113 1.228 1.00 0.00 C ATOM 28 CD GLU A 2 3.199 4.612 1.056 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.549 5.050 -0.061 1.00 0.00 O ATOM 30 OE2 GLU A 2 2.966 5.348 2.038 1.00 0.00 O ATOM 0 HA GLU A 2 0.140 3.100 -0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.496 1.452 0.007 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.336 3.009 -0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.628 2.904 2.210 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.038 2.650 1.201 1.00 0.00 H new ATOM 37 N ASP A 3 -0.337 0.662 -0.778 1.00 0.00 N ATOM 38 CA ASP A 3 -0.789 -0.706 -0.968 1.00 0.00 C ATOM 39 C ASP A 3 0.436 -1.595 -0.971 1.00 0.00 C ATOM 40 O ASP A 3 0.419 -2.706 -0.445 1.00 0.00 O ATOM 41 CB ASP A 3 -1.578 -0.855 -2.272 1.00 0.00 C ATOM 42 CG ASP A 3 -0.861 -0.230 -3.454 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.968 1.002 -3.629 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.195 -0.974 -4.205 1.00 0.00 O ATOM 0 H ASP A 3 -0.428 1.263 -1.597 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.464 -0.992 -0.162 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.749 -1.913 -2.472 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.557 -0.390 -2.157 1.00 0.00 H new ATOM 49 N GLY A 4 1.526 -1.058 -1.511 1.00 0.00 N ATOM 50 CA GLY A 4 2.773 -1.777 -1.502 1.00 0.00 C ATOM 51 C GLY A 4 3.204 -2.006 -0.079 1.00 0.00 C ATOM 52 O GLY A 4 3.824 -3.018 0.248 1.00 0.00 O ATOM 0 H GLY A 4 1.561 -0.139 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.660 -2.731 -2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.535 -1.213 -2.039 1.00 0.00 H new ATOM 56 N ARG A 5 2.828 -1.058 0.782 1.00 0.00 N ATOM 57 CA ARG A 5 3.129 -1.157 2.190 1.00 0.00 C ATOM 58 C ARG A 5 2.435 -2.395 2.738 1.00 0.00 C ATOM 59 O ARG A 5 2.979 -3.118 3.573 1.00 0.00 O ATOM 60 CB ARG A 5 2.703 0.123 2.926 1.00 0.00 C ATOM 61 CG ARG A 5 2.176 -0.105 4.333 1.00 0.00 C ATOM 62 CD ARG A 5 2.535 1.049 5.255 1.00 0.00 C ATOM 63 NE ARG A 5 3.042 0.582 6.543 1.00 0.00 N ATOM 64 CZ ARG A 5 4.254 0.058 6.717 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.084 -0.066 5.688 1.00 0.00 N ATOM 66 NH2 ARG A 5 4.637 -0.341 7.921 1.00 0.00 N ATOM 0 H ARG A 5 2.315 -0.217 0.517 1.00 0.00 H new ATOM 0 HA ARG A 5 4.203 -1.257 2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.556 0.799 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.933 0.625 2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.093 -0.224 4.302 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.588 -1.032 4.731 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.286 1.676 4.775 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.655 1.672 5.416 1.00 0.00 H new ATOM 0 HE ARG A 5 2.432 0.662 7.357 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.794 0.241 4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.011 -0.468 5.826 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.004 -0.247 8.715 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.565 -0.742 8.054 1.00 0.00 H new ATOM 80 N THR A 6 1.240 -2.640 2.208 1.00 0.00 N ATOM 81 CA THR A 6 0.434 -3.797 2.562 1.00 0.00 C ATOM 82 C THR A 6 -0.823 -3.818 1.696 1.00 0.00 C ATOM 83 O THR A 6 -1.762 -3.061 1.936 1.00 0.00 O ATOM 84 CB THR A 6 0.058 -3.788 4.049 1.00 0.00 C ATOM 85 OG1 THR A 6 1.213 -3.780 4.868 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.777 -4.983 4.458 1.00 0.00 C ATOM 0 H THR A 6 0.803 -2.033 1.514 1.00 0.00 H new ATOM 0 HA THR A 6 1.021 -4.697 2.381 1.00 0.00 H new ATOM 0 HB THR A 6 -0.528 -2.880 4.188 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.009 -3.915 4.312 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.010 -4.918 5.521 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.703 -4.993 3.884 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.220 -5.900 4.264 1.00 0.00 H new ATOM 94 N LEU A 7 -0.810 -4.669 0.668 1.00 0.00 N ATOM 95 CA LEU A 7 -1.925 -4.789 -0.281 1.00 0.00 C ATOM 96 C LEU A 7 -3.274 -4.451 0.343 1.00 0.00 C ATOM 97 O LEU A 7 -3.651 -5.001 1.378 1.00 0.00 O ATOM 98 CB LEU A 7 -1.981 -6.198 -0.864 1.00 0.00 C ATOM 99 CG LEU A 7 -0.786 -6.588 -1.736 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.476 -8.069 -1.586 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.058 -6.243 -3.192 1.00 0.00 C ATOM 0 H LEU A 7 -0.029 -5.294 0.468 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.734 -4.062 -1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.060 -6.911 -0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.890 -6.293 -1.458 1.00 0.00 H new ATOM 0 HG LEU A 7 0.084 -6.022 -1.404 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.377 -8.328 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.240 -8.288 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.343 -8.655 -1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.199 -6.526 -3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.940 -6.784 -3.536 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.231 -5.171 -3.286 1.00 0.00 H new ATOM 113 N SER A 8 -3.998 -3.542 -0.311 1.00 0.00 N ATOM 114 CA SER A 8 -5.317 -3.112 0.148 1.00 0.00 C ATOM 115 C SER A 8 -5.366 -2.974 1.664 1.00 0.00 C ATOM 116 O SER A 8 -6.393 -3.238 2.290 1.00 0.00 O ATOM 117 CB SER A 8 -6.385 -4.102 -0.314 1.00 0.00 C ATOM 118 OG SER A 8 -6.231 -4.419 -1.686 1.00 0.00 O ATOM 0 H SER A 8 -3.688 -3.086 -1.169 1.00 0.00 H new ATOM 0 HA SER A 8 -5.514 -2.133 -0.288 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.322 -5.013 0.282 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.375 -3.678 -0.145 1.00 0.00 H new ATOM 0 HG SER A 8 -6.926 -5.055 -1.955 1.00 0.00 H new ATOM 124 N ASP A 9 -4.246 -2.577 2.249 1.00 0.00 N ATOM 125 CA ASP A 9 -4.154 -2.425 3.693 1.00 0.00 C ATOM 126 C ASP A 9 -3.405 -1.160 4.077 1.00 0.00 C ATOM 127 O ASP A 9 -3.971 -0.240 4.665 1.00 0.00 O ATOM 128 CB ASP A 9 -3.439 -3.629 4.284 1.00 0.00 C ATOM 129 CG ASP A 9 -4.330 -4.450 5.196 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.045 -5.338 4.687 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.313 -4.204 6.420 1.00 0.00 O ATOM 0 H ASP A 9 -3.387 -2.354 1.745 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.167 -2.353 4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.072 -4.262 3.476 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.567 -3.290 4.844 1.00 0.00 H new ATOM 136 N TYR A 10 -2.122 -1.132 3.731 1.00 0.00 N ATOM 137 CA TYR A 10 -1.266 0.009 4.020 1.00 0.00 C ATOM 138 C TYR A 10 -0.915 0.053 5.504 1.00 0.00 C ATOM 139 O TYR A 10 -0.561 1.146 5.995 1.00 0.00 O ATOM 140 CB TYR A 10 -1.945 1.319 3.614 1.00 0.00 C ATOM 141 CG TYR A 10 -2.397 1.377 2.169 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.865 0.249 1.497 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.362 2.578 1.474 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.279 0.325 0.186 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.774 2.658 0.161 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.232 1.529 -0.480 1.00 0.00 C ATOM 147 OH TYR A 10 -3.647 1.605 -1.790 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.998 -1.005 6.163 1.00 0.00 O ATOM 0 H TYR A 10 -1.650 -1.895 3.246 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.351 -0.106 3.439 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.810 1.479 4.258 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.255 2.142 3.798 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.903 -0.699 2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.005 3.467 1.972 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.640 -0.559 -0.319 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.738 3.602 -0.362 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.550 2.526 -2.111 1.00 0.00 H new