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 -4:sc= 0.58 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0972 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.316 3.063 1.739 1.00 0.00 N ATOM 23 CA GLU A 2 0.625 2.483 0.435 1.00 0.00 C ATOM 24 C GLU A 2 0.071 1.069 0.323 1.00 0.00 C ATOM 25 O GLU A 2 0.139 0.291 1.271 1.00 0.00 O ATOM 26 CB GLU A 2 2.147 2.444 0.191 1.00 0.00 C ATOM 27 CG GLU A 2 2.995 2.827 1.394 1.00 0.00 C ATOM 28 CD GLU A 2 3.375 4.296 1.401 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.651 4.842 0.312 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.395 4.899 2.494 1.00 0.00 O ATOM 0 HA GLU A 2 0.156 3.117 -0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.424 1.439 -0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.386 3.116 -0.633 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.448 2.593 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.901 2.222 1.401 1.00 0.00 H new ATOM 37 N ASP A 3 -0.442 0.720 -0.848 1.00 0.00 N ATOM 38 CA ASP A 3 -0.947 -0.626 -1.056 1.00 0.00 C ATOM 39 C ASP A 3 0.231 -1.576 -1.096 1.00 0.00 C ATOM 40 O ASP A 3 0.122 -2.736 -0.717 1.00 0.00 O ATOM 41 CB ASP A 3 -1.769 -0.720 -2.343 1.00 0.00 C ATOM 42 CG ASP A 3 -1.005 -0.226 -3.555 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.431 0.882 -3.483 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.978 -0.945 -4.576 1.00 0.00 O ATOM 0 H ASP A 3 -0.518 1.339 -1.655 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.613 -0.895 -0.236 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.070 -1.755 -2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.683 -0.137 -2.230 1.00 0.00 H new ATOM 49 N GLY A 4 1.378 -1.050 -1.501 1.00 0.00 N ATOM 50 CA GLY A 4 2.575 -1.846 -1.508 1.00 0.00 C ATOM 51 C GLY A 4 3.053 -2.054 -0.095 1.00 0.00 C ATOM 52 O GLY A 4 3.742 -3.027 0.207 1.00 0.00 O ATOM 0 H GLY A 4 1.495 -0.089 -1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.381 -2.808 -1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.349 -1.352 -2.095 1.00 0.00 H new ATOM 56 N ARG A 5 2.660 -1.128 0.784 1.00 0.00 N ATOM 57 CA ARG A 5 3.026 -1.208 2.179 1.00 0.00 C ATOM 58 C ARG A 5 2.515 -2.521 2.751 1.00 0.00 C ATOM 59 O ARG A 5 3.207 -3.199 3.508 1.00 0.00 O ATOM 60 CB ARG A 5 2.476 -0.001 2.958 1.00 0.00 C ATOM 61 CG ARG A 5 2.276 -0.243 4.449 1.00 0.00 C ATOM 62 CD ARG A 5 2.892 0.868 5.283 1.00 0.00 C ATOM 63 NE ARG A 5 2.927 0.532 6.705 1.00 0.00 N ATOM 64 CZ ARG A 5 3.723 -0.399 7.227 1.00 0.00 C ATOM 65 NH1 ARG A 5 4.546 -1.090 6.448 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.694 -0.641 8.530 1.00 0.00 N ATOM 0 H ARG A 5 2.088 -0.318 0.543 1.00 0.00 H new ATOM 0 HA ARG A 5 4.111 -1.181 2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.158 0.839 2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.522 0.293 2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.210 -0.314 4.667 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.723 -1.198 4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.905 1.065 4.932 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.322 1.786 5.142 1.00 0.00 H new ATOM 0 HE ARG A 5 2.305 1.040 7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.571 -0.909 5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.154 -1.802 6.853 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.062 -0.114 9.133 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.304 -1.354 8.930 1.00 0.00 H new ATOM 80 N THR A 6 1.300 -2.876 2.346 1.00 0.00 N ATOM 81 CA THR A 6 0.671 -4.114 2.773 1.00 0.00 C ATOM 82 C THR A 6 -0.657 -4.306 2.042 1.00 0.00 C ATOM 83 O THR A 6 -1.727 -4.303 2.653 1.00 0.00 O ATOM 84 CB THR A 6 0.452 -4.118 4.293 1.00 0.00 C ATOM 85 OG1 THR A 6 1.688 -4.180 4.981 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.393 -5.276 4.783 1.00 0.00 C ATOM 0 H THR A 6 0.728 -2.314 1.715 1.00 0.00 H new ATOM 0 HA THR A 6 1.334 -4.943 2.524 1.00 0.00 H new ATOM 0 HB THR A 6 -0.077 -3.188 4.501 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.418 -4.269 4.334 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.505 -5.213 5.865 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.376 -5.233 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.093 -6.216 4.523 1.00 0.00 H new ATOM 94 N LEU A 7 -0.576 -4.456 0.723 1.00 0.00 N ATOM 95 CA LEU A 7 -1.759 -4.633 -0.117 1.00 0.00 C ATOM 96 C LEU A 7 -2.840 -3.623 0.239 1.00 0.00 C ATOM 97 O LEU A 7 -2.586 -2.688 0.990 1.00 0.00 O ATOM 98 CB LEU A 7 -2.296 -6.062 0.007 1.00 0.00 C ATOM 99 CG LEU A 7 -1.982 -6.976 -1.178 1.00 0.00 C ATOM 100 CD1 LEU A 7 -1.777 -8.408 -0.707 1.00 0.00 C ATOM 101 CD2 LEU A 7 -3.095 -6.908 -2.213 1.00 0.00 C ATOM 0 H LEU A 7 0.304 -4.459 0.208 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.466 -4.461 -1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.886 -6.511 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.377 -6.018 0.136 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.058 -6.632 -1.643 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.555 -9.044 -1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.946 -8.444 -0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.684 -8.763 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.855 -7.565 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.034 -7.227 -1.759 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.195 -5.884 -2.573 1.00 0.00 H new ATOM 113 N SER A 8 -4.041 -3.812 -0.304 1.00 0.00 N ATOM 114 CA SER A 8 -5.147 -2.901 -0.024 1.00 0.00 C ATOM 115 C SER A 8 -5.431 -2.873 1.467 1.00 0.00 C ATOM 116 O SER A 8 -6.394 -3.469 1.951 1.00 0.00 O ATOM 117 CB SER A 8 -6.399 -3.314 -0.786 1.00 0.00 C ATOM 118 OG SER A 8 -6.243 -4.590 -1.384 1.00 0.00 O ATOM 0 H SER A 8 -4.271 -4.580 -0.934 1.00 0.00 H new ATOM 0 HA SER A 8 -4.860 -1.903 -0.354 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.251 -3.331 -0.107 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.619 -2.574 -1.556 1.00 0.00 H new ATOM 0 HG SER A 8 -7.063 -4.829 -1.864 1.00 0.00 H new ATOM 124 N ASP A 9 -4.556 -2.199 2.186 1.00 0.00 N ATOM 125 CA ASP A 9 -4.650 -2.097 3.627 1.00 0.00 C ATOM 126 C ASP A 9 -3.598 -1.144 4.155 1.00 0.00 C ATOM 127 O ASP A 9 -3.904 -0.080 4.694 1.00 0.00 O ATOM 128 CB ASP A 9 -4.421 -3.470 4.223 1.00 0.00 C ATOM 129 CG ASP A 9 -5.615 -3.984 5.002 1.00 0.00 C ATOM 130 OD1 ASP A 9 -6.704 -4.110 4.404 1.00 0.00 O ATOM 131 OD2 ASP A 9 -5.462 -4.261 6.210 1.00 0.00 O ATOM 0 H ASP A 9 -3.758 -1.706 1.786 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.636 -1.720 3.901 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.186 -4.173 3.423 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.553 -3.434 4.881 1.00 0.00 H new ATOM 136 N TYR A 10 -2.344 -1.544 3.960 1.00 0.00 N ATOM 137 CA TYR A 10 -1.196 -0.752 4.369 1.00 0.00 C ATOM 138 C TYR A 10 -0.900 -0.944 5.853 1.00 0.00 C ATOM 139 O TYR A 10 -0.305 -0.029 6.459 1.00 0.00 O ATOM 140 CB TYR A 10 -1.418 0.733 4.068 1.00 0.00 C ATOM 141 CG TYR A 10 -2.137 1.031 2.759 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.526 0.028 1.863 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.426 2.346 2.420 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.174 0.341 0.687 1.00 0.00 C ATOM 145 CE2 TYR A 10 -3.073 2.660 1.242 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.444 1.655 0.380 1.00 0.00 C ATOM 147 OH TYR A 10 -4.089 1.964 -0.796 1.00 0.00 O ATOM 148 OXT TYR A 10 -1.267 -2.008 6.396 1.00 0.00 O ATOM 0 H TYR A 10 -2.099 -2.428 3.513 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.337 -1.099 3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.990 1.171 4.886 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.449 1.233 4.053 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.316 -1.005 2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.138 3.140 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.469 -0.444 0.007 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.287 3.690 0.998 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.204 2.935 -0.860 1.00 0.00 H new