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 -10:sc= 0.197 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.344 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.373 3.074 1.779 1.00 0.00 N ATOM 23 CA GLU A 2 0.665 2.490 0.473 1.00 0.00 C ATOM 24 C GLU A 2 0.147 1.060 0.380 1.00 0.00 C ATOM 25 O GLU A 2 0.216 0.303 1.345 1.00 0.00 O ATOM 26 CB GLU A 2 2.181 2.483 0.195 1.00 0.00 C ATOM 27 CG GLU A 2 3.043 3.035 1.320 1.00 0.00 C ATOM 28 CD GLU A 2 3.283 4.527 1.199 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.094 5.070 0.089 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.662 5.152 2.211 1.00 0.00 O ATOM 0 HA GLU A 2 0.160 3.108 -0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.492 1.459 -0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.372 3.063 -0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.563 2.825 2.276 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.002 2.517 1.325 1.00 0.00 H new ATOM 37 N ASP A 3 -0.326 0.672 -0.797 1.00 0.00 N ATOM 38 CA ASP A 3 -0.782 -0.695 -0.993 1.00 0.00 C ATOM 39 C ASP A 3 0.441 -1.588 -0.977 1.00 0.00 C ATOM 40 O ASP A 3 0.417 -2.692 -0.436 1.00 0.00 O ATOM 41 CB ASP A 3 -1.548 -0.842 -2.309 1.00 0.00 C ATOM 42 CG ASP A 3 -0.813 -0.217 -3.479 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.274 -0.718 -3.832 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.326 0.774 -4.041 1.00 0.00 O ATOM 0 H ASP A 3 -0.403 1.274 -1.617 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.472 -0.978 -0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.716 -1.900 -2.512 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.529 -0.377 -2.209 1.00 0.00 H new ATOM 49 N GLY A 4 1.536 -1.062 -1.518 1.00 0.00 N ATOM 50 CA GLY A 4 2.781 -1.785 -1.494 1.00 0.00 C ATOM 51 C GLY A 4 3.201 -2.007 -0.065 1.00 0.00 C ATOM 52 O GLY A 4 3.819 -3.016 0.272 1.00 0.00 O ATOM 0 H GLY A 4 1.577 -0.149 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.669 -2.741 -2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.549 -1.226 -2.028 1.00 0.00 H new ATOM 56 N ARG A 5 2.814 -1.058 0.789 1.00 0.00 N ATOM 57 CA ARG A 5 3.099 -1.145 2.202 1.00 0.00 C ATOM 58 C ARG A 5 2.424 -2.399 2.742 1.00 0.00 C ATOM 59 O ARG A 5 2.979 -3.119 3.570 1.00 0.00 O ATOM 60 CB ARG A 5 2.630 0.133 2.921 1.00 0.00 C ATOM 61 CG ARG A 5 2.117 -0.073 4.336 1.00 0.00 C ATOM 62 CD ARG A 5 3.175 0.280 5.370 1.00 0.00 C ATOM 63 NE ARG A 5 2.821 -0.203 6.703 1.00 0.00 N ATOM 64 CZ ARG A 5 3.003 -1.458 7.110 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.531 -2.359 6.292 1.00 0.00 N ATOM 66 NH2 ARG A 5 2.653 -1.811 8.339 1.00 0.00 N ATOM 0 H ARG A 5 2.300 -0.221 0.514 1.00 0.00 H new ATOM 0 HA ARG A 5 4.172 -1.221 2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.460 0.839 2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.840 0.595 2.329 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.231 0.542 4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.812 -1.111 4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.131 -0.149 5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.306 1.362 5.399 1.00 0.00 H new ATOM 0 HE ARG A 5 2.410 0.460 7.360 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.800 -2.092 5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.668 -3.318 6.610 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.245 -1.122 8.971 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.792 -2.772 8.653 1.00 0.00 H new ATOM 80 N THR A 6 1.233 -2.656 2.211 1.00 0.00 N ATOM 81 CA THR A 6 0.440 -3.825 2.557 1.00 0.00 C ATOM 82 C THR A 6 -0.821 -3.845 1.697 1.00 0.00 C ATOM 83 O THR A 6 -1.766 -3.104 1.959 1.00 0.00 O ATOM 84 CB THR A 6 0.070 -3.837 4.045 1.00 0.00 C ATOM 85 OG1 THR A 6 1.228 -3.831 4.859 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.755 -5.042 4.443 1.00 0.00 C ATOM 0 H THR A 6 0.789 -2.050 1.521 1.00 0.00 H new ATOM 0 HA THR A 6 1.035 -4.718 2.364 1.00 0.00 H new ATOM 0 HB THR A 6 -0.522 -2.935 4.197 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.021 -3.976 4.301 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.984 -4.991 5.508 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.684 -5.052 3.872 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.193 -5.952 4.236 1.00 0.00 H new ATOM 94 N LEU A 7 -0.806 -4.673 0.650 1.00 0.00 N ATOM 95 CA LEU A 7 -1.926 -4.784 -0.294 1.00 0.00 C ATOM 96 C LEU A 7 -3.271 -4.449 0.340 1.00 0.00 C ATOM 97 O LEU A 7 -3.646 -5.014 1.369 1.00 0.00 O ATOM 98 CB LEU A 7 -1.987 -6.188 -0.890 1.00 0.00 C ATOM 99 CG LEU A 7 -0.675 -6.695 -1.497 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.014 -7.707 -0.574 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.922 -7.306 -2.870 1.00 0.00 C ATOM 0 H LEU A 7 -0.020 -5.285 0.431 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.738 -4.051 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.301 -6.883 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.757 -6.205 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.001 -5.846 -1.614 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.916 -8.055 -1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.200 -7.238 0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.684 -8.554 -0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.021 -7.661 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.615 -8.142 -2.777 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.350 -6.553 -3.532 1.00 0.00 H new ATOM 113 N SER A 8 -3.994 -3.528 -0.297 1.00 0.00 N ATOM 114 CA SER A 8 -5.308 -3.101 0.175 1.00 0.00 C ATOM 115 C SER A 8 -5.339 -2.964 1.693 1.00 0.00 C ATOM 116 O SER A 8 -6.358 -3.230 2.331 1.00 0.00 O ATOM 117 CB SER A 8 -6.379 -4.091 -0.275 1.00 0.00 C ATOM 118 OG SER A 8 -6.288 -4.348 -1.665 1.00 0.00 O ATOM 0 H SER A 8 -3.686 -3.060 -1.150 1.00 0.00 H new ATOM 0 HA SER A 8 -5.513 -2.122 -0.259 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.271 -5.024 0.278 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.367 -3.694 -0.040 1.00 0.00 H new ATOM 0 HG SER A 8 -6.984 -4.986 -1.926 1.00 0.00 H new ATOM 124 N ASP A 9 -4.210 -2.570 2.264 1.00 0.00 N ATOM 125 CA ASP A 9 -4.100 -2.421 3.707 1.00 0.00 C ATOM 126 C ASP A 9 -3.358 -1.149 4.087 1.00 0.00 C ATOM 127 O ASP A 9 -3.929 -0.236 4.681 1.00 0.00 O ATOM 128 CB ASP A 9 -3.369 -3.621 4.286 1.00 0.00 C ATOM 129 CG ASP A 9 -4.244 -4.452 5.204 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.187 -3.888 5.797 1.00 0.00 O ATOM 131 OD2 ASP A 9 -3.985 -5.668 5.331 1.00 0.00 O ATOM 0 H ASP A 9 -3.358 -2.348 1.750 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.109 -2.358 4.115 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.006 -4.248 3.472 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.494 -3.277 4.838 1.00 0.00 H new ATOM 136 N TYR A 10 -2.077 -1.106 3.733 1.00 0.00 N ATOM 137 CA TYR A 10 -1.234 0.045 4.020 1.00 0.00 C ATOM 138 C TYR A 10 -0.874 0.087 5.503 1.00 0.00 C ATOM 139 O TYR A 10 -0.397 1.146 5.965 1.00 0.00 O ATOM 140 CB TYR A 10 -1.935 1.347 3.620 1.00 0.00 C ATOM 141 CG TYR A 10 -2.404 1.400 2.176 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.860 0.266 1.504 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.398 2.606 1.486 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.290 0.341 0.196 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.829 2.683 0.177 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.273 1.548 -0.464 1.00 0.00 C ATOM 147 OH TYR A 10 -3.702 1.623 -1.769 1.00 0.00 O ATOM 148 OXT TYR A 10 -1.072 -0.937 6.189 1.00 0.00 O ATOM 0 H TYR A 10 -1.599 -1.862 3.243 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.320 -0.054 3.435 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.795 1.495 4.272 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.254 2.179 3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.877 -0.685 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.050 3.499 1.983 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.640 -0.547 -0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.818 3.630 -0.343 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.626 2.547 -2.086 1.00 0.00 H new