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 3:sc= 0.809 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0247 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.336 3.055 1.714 1.00 0.00 N ATOM 23 CA GLU A 2 0.654 2.519 0.394 1.00 0.00 C ATOM 24 C GLU A 2 0.128 1.100 0.252 1.00 0.00 C ATOM 25 O GLU A 2 0.246 0.298 1.171 1.00 0.00 O ATOM 26 CB GLU A 2 2.176 2.513 0.152 1.00 0.00 C ATOM 27 CG GLU A 2 3.011 2.977 1.336 1.00 0.00 C ATOM 28 CD GLU A 2 3.323 4.459 1.290 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.675 4.957 0.199 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.217 5.123 2.343 1.00 0.00 O ATOM 0 HA GLU A 2 0.176 3.163 -0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.483 1.503 -0.118 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.397 3.152 -0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.479 2.751 2.260 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.944 2.414 1.359 1.00 0.00 H new ATOM 37 N ASP A 3 -0.421 0.770 -0.909 1.00 0.00 N ATOM 38 CA ASP A 3 -0.903 -0.585 -1.129 1.00 0.00 C ATOM 39 C ASP A 3 0.284 -1.527 -1.102 1.00 0.00 C ATOM 40 O ASP A 3 0.177 -2.668 -0.664 1.00 0.00 O ATOM 41 CB ASP A 3 -1.662 -0.697 -2.452 1.00 0.00 C ATOM 42 CG ASP A 3 -0.909 -0.067 -3.606 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.124 -0.633 -4.021 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.352 0.994 -4.095 1.00 0.00 O ATOM 0 H ASP A 3 -0.542 1.406 -1.697 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.605 -0.853 -0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.847 -1.748 -2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.635 -0.216 -2.351 1.00 0.00 H new ATOM 49 N GLY A 4 1.434 -1.016 -1.520 1.00 0.00 N ATOM 50 CA GLY A 4 2.637 -1.805 -1.470 1.00 0.00 C ATOM 51 C GLY A 4 3.035 -2.034 -0.035 1.00 0.00 C ATOM 52 O GLY A 4 3.676 -3.031 0.298 1.00 0.00 O ATOM 0 H GLY A 4 1.550 -0.073 -1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.478 -2.760 -1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.440 -1.296 -2.003 1.00 0.00 H new ATOM 56 N ARG A 5 2.626 -1.099 0.826 1.00 0.00 N ATOM 57 CA ARG A 5 2.910 -1.188 2.243 1.00 0.00 C ATOM 58 C ARG A 5 2.439 -2.535 2.766 1.00 0.00 C ATOM 59 O ARG A 5 3.147 -3.217 3.507 1.00 0.00 O ATOM 60 CB ARG A 5 2.221 -0.050 3.002 1.00 0.00 C ATOM 61 CG ARG A 5 2.341 -0.145 4.513 1.00 0.00 C ATOM 62 CD ARG A 5 3.681 0.379 5.003 1.00 0.00 C ATOM 63 NE ARG A 5 4.679 -0.683 5.109 1.00 0.00 N ATOM 64 CZ ARG A 5 4.613 -1.675 5.995 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.600 -1.744 6.850 1.00 0.00 N ATOM 66 NH2 ARG A 5 5.562 -2.599 6.026 1.00 0.00 N ATOM 0 H ARG A 5 2.095 -0.271 0.555 1.00 0.00 H new ATOM 0 HA ARG A 5 3.985 -1.096 2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.645 0.899 2.674 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.165 -0.037 2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.536 0.423 4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.220 -1.183 4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.041 1.148 4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.551 0.853 5.976 1.00 0.00 H new ATOM 0 HE ARG A 5 5.472 -0.663 4.468 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.867 -1.035 6.831 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.555 -2.506 7.526 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.343 -2.550 5.371 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.512 -3.359 6.704 1.00 0.00 H new ATOM 80 N THR A 6 1.238 -2.907 2.343 1.00 0.00 N ATOM 81 CA THR A 6 0.634 -4.173 2.721 1.00 0.00 C ATOM 82 C THR A 6 -0.687 -4.355 1.979 1.00 0.00 C ATOM 83 O THR A 6 -1.763 -4.320 2.577 1.00 0.00 O ATOM 84 CB THR A 6 0.412 -4.231 4.240 1.00 0.00 C ATOM 85 OG1 THR A 6 1.644 -4.353 4.926 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.467 -5.384 4.685 1.00 0.00 C ATOM 0 H THR A 6 0.657 -2.338 1.728 1.00 0.00 H new ATOM 0 HA THR A 6 1.309 -4.984 2.446 1.00 0.00 H new ATOM 0 HB THR A 6 -0.092 -3.296 4.484 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.381 -4.334 4.280 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.578 -5.359 5.769 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.448 -5.295 4.218 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.008 -6.327 4.389 1.00 0.00 H new ATOM 94 N LEU A 7 -0.594 -4.529 0.664 1.00 0.00 N ATOM 95 CA LEU A 7 -1.774 -4.695 -0.180 1.00 0.00 C ATOM 96 C LEU A 7 -2.811 -3.627 0.138 1.00 0.00 C ATOM 97 O LEU A 7 -2.466 -2.572 0.655 1.00 0.00 O ATOM 98 CB LEU A 7 -2.366 -6.099 -0.007 1.00 0.00 C ATOM 99 CG LEU A 7 -1.354 -7.247 -0.068 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.457 -7.107 -1.290 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.523 -7.295 1.204 1.00 0.00 C ATOM 0 H LEU A 7 0.291 -4.559 0.157 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.474 -4.579 -1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.883 -6.142 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.117 -6.257 -0.781 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.904 -8.184 -0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.255 -7.932 -1.315 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.067 -7.126 -2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.084 -6.162 -1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.190 -8.117 1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.016 -6.355 1.322 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.179 -7.447 2.061 1.00 0.00 H new ATOM 113 N SER A 8 -4.078 -3.894 -0.167 1.00 0.00 N ATOM 114 CA SER A 8 -5.141 -2.932 0.110 1.00 0.00 C ATOM 115 C SER A 8 -5.361 -2.812 1.613 1.00 0.00 C ATOM 116 O SER A 8 -6.449 -3.083 2.122 1.00 0.00 O ATOM 117 CB SER A 8 -6.435 -3.360 -0.563 1.00 0.00 C ATOM 118 OG SER A 8 -6.183 -4.179 -1.691 1.00 0.00 O ATOM 0 H SER A 8 -4.392 -4.761 -0.603 1.00 0.00 H new ATOM 0 HA SER A 8 -4.840 -1.963 -0.288 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.056 -3.901 0.150 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.997 -2.478 -0.870 1.00 0.00 H new ATOM 0 HG SER A 8 -7.033 -4.440 -2.102 1.00 0.00 H new ATOM 124 N ASP A 9 -4.310 -2.429 2.314 1.00 0.00 N ATOM 125 CA ASP A 9 -4.353 -2.295 3.757 1.00 0.00 C ATOM 126 C ASP A 9 -3.293 -1.327 4.232 1.00 0.00 C ATOM 127 O ASP A 9 -3.590 -0.266 4.782 1.00 0.00 O ATOM 128 CB ASP A 9 -4.102 -3.653 4.379 1.00 0.00 C ATOM 129 CG ASP A 9 -5.269 -4.149 5.209 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.663 -3.443 6.162 1.00 0.00 O ATOM 131 OD2 ASP A 9 -5.791 -5.243 4.906 1.00 0.00 O ATOM 0 H ASP A 9 -3.406 -2.203 1.900 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.331 -1.914 4.052 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.892 -4.375 3.590 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.213 -3.600 5.007 1.00 0.00 H new ATOM 136 N TYR A 10 -2.044 -1.705 3.977 1.00 0.00 N ATOM 137 CA TYR A 10 -0.893 -0.890 4.326 1.00 0.00 C ATOM 138 C TYR A 10 -0.522 -1.067 5.794 1.00 0.00 C ATOM 139 O TYR A 10 0.481 -1.757 6.071 1.00 0.00 O ATOM 140 CB TYR A 10 -1.159 0.589 4.027 1.00 0.00 C ATOM 141 CG TYR A 10 -1.978 0.864 2.773 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.417 -0.152 1.914 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.314 2.172 2.449 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.157 0.142 0.790 1.00 0.00 C ATOM 145 CE2 TYR A 10 -3.052 2.467 1.323 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.471 1.450 0.496 1.00 0.00 C ATOM 147 OH TYR A 10 -4.207 1.741 -0.629 1.00 0.00 O ATOM 148 OXT TYR A 10 -1.237 -0.513 6.655 1.00 0.00 O ATOM 0 H TYR A 10 -1.805 -2.586 3.522 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.055 -1.224 3.714 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.675 1.028 4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.202 1.102 3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.172 -1.180 2.136 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.990 2.976 3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.491 -0.653 0.140 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.300 3.492 1.091 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.342 2.710 -0.690 1.00 0.00 H new