USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 3 SER OG : rot 36:sc= 0.312 USER MOD Single : A 8 HIS : no HD1:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.524 X(o=-0.52,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 38 N SER A 3 -5.839 -5.615 -5.186 1.00 0.00 N ATOM 39 CA SER A 3 -7.102 -5.851 -5.877 1.00 0.00 C ATOM 40 C SER A 3 -8.002 -6.755 -5.048 1.00 0.00 C ATOM 41 O SER A 3 -9.212 -6.809 -5.263 1.00 0.00 O ATOM 42 CB SER A 3 -6.841 -6.495 -7.239 1.00 0.00 C ATOM 43 OG SER A 3 -5.802 -5.787 -7.903 1.00 0.00 O ATOM 0 HA SER A 3 -7.601 -4.893 -6.020 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.560 -7.541 -7.112 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.749 -6.480 -7.841 1.00 0.00 H new ATOM 0 HG SER A 3 -5.137 -5.491 -7.247 1.00 0.00 H new ATOM 49 N GLU A 4 -7.401 -7.457 -4.097 1.00 0.00 N ATOM 50 CA GLU A 4 -8.152 -8.354 -3.230 1.00 0.00 C ATOM 51 C GLU A 4 -8.933 -7.553 -2.196 1.00 0.00 C ATOM 52 O GLU A 4 -9.917 -8.032 -1.633 1.00 0.00 O ATOM 53 CB GLU A 4 -7.199 -9.319 -2.521 1.00 0.00 C ATOM 54 CG GLU A 4 -6.677 -10.350 -3.523 1.00 0.00 C ATOM 55 CD GLU A 4 -7.781 -11.342 -3.875 1.00 0.00 C ATOM 56 OE1 GLU A 4 -8.058 -12.203 -3.057 1.00 0.00 O ATOM 57 OE2 GLU A 4 -8.331 -11.224 -4.957 1.00 0.00 O ATOM 0 H GLU A 4 -6.399 -7.423 -3.907 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.851 -8.925 -3.841 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.367 -8.768 -2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.715 -9.821 -1.703 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.327 -9.848 -4.425 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.823 -10.879 -3.101 1.00 0.00 H new ATOM 64 N LEU A 5 -8.486 -6.326 -1.959 1.00 0.00 N ATOM 65 CA LEU A 5 -9.138 -5.446 -1.002 1.00 0.00 C ATOM 66 C LEU A 5 -10.365 -4.812 -1.640 1.00 0.00 C ATOM 67 O LEU A 5 -11.468 -4.862 -1.097 1.00 0.00 O ATOM 68 CB LEU A 5 -8.153 -4.350 -0.589 1.00 0.00 C ATOM 69 CG LEU A 5 -8.376 -3.945 0.874 1.00 0.00 C ATOM 70 CD1 LEU A 5 -9.843 -3.557 1.082 1.00 0.00 C ATOM 71 CD2 LEU A 5 -8.010 -5.112 1.808 1.00 0.00 C ATOM 0 H LEU A 5 -7.672 -5.918 -2.419 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.447 -6.018 -0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.131 -4.704 -0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.276 -3.481 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.739 -3.092 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.999 -3.270 2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.093 -2.718 0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.482 -4.406 0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.172 -4.814 2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.636 -5.974 1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.962 -5.377 1.666 1.00 0.00 H new ATOM 83 N ILE A 6 -10.146 -4.220 -2.804 1.00 0.00 N ATOM 84 CA ILE A 6 -11.202 -3.571 -3.547 1.00 0.00 C ATOM 85 C ILE A 6 -12.283 -4.571 -3.911 1.00 0.00 C ATOM 86 O ILE A 6 -13.436 -4.211 -4.149 1.00 0.00 O ATOM 87 CB ILE A 6 -10.608 -2.980 -4.806 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.472 -2.022 -4.438 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.687 -2.226 -5.566 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.743 -1.580 -5.709 1.00 0.00 C ATOM 0 H ILE A 6 -9.232 -4.179 -3.255 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.651 -2.787 -2.937 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.213 -3.780 -5.433 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.870 -1.153 -3.914 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.775 -2.512 -3.758 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.261 -1.799 -6.474 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.492 -2.911 -5.830 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.082 -1.426 -4.939 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.934 -0.898 -5.446 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.331 -2.453 -6.215 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.444 -1.073 -6.373 1.00 0.00 H new ATOM 102 N VAL A 7 -11.887 -5.827 -3.951 1.00 0.00 N ATOM 103 CA VAL A 7 -12.786 -6.904 -4.282 1.00 0.00 C ATOM 104 C VAL A 7 -13.760 -7.140 -3.142 1.00 0.00 C ATOM 105 O VAL A 7 -14.965 -7.293 -3.346 1.00 0.00 O ATOM 106 CB VAL A 7 -11.935 -8.148 -4.557 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.481 -9.359 -3.809 1.00 0.00 C ATOM 108 CG2 VAL A 7 -11.915 -8.427 -6.058 1.00 0.00 C ATOM 0 H VAL A 7 -10.932 -6.126 -3.754 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.378 -6.661 -5.164 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.921 -7.962 -4.204 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.859 -10.229 -4.021 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.472 -9.159 -2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.503 -9.556 -4.133 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.310 -9.312 -6.256 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.932 -8.597 -6.410 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.488 -7.571 -6.581 1.00 0.00 H new ATOM 118 N HIS A 8 -13.213 -7.163 -1.950 1.00 0.00 N ATOM 119 CA HIS A 8 -14.011 -7.376 -0.748 1.00 0.00 C ATOM 120 C HIS A 8 -14.829 -6.133 -0.432 1.00 0.00 C ATOM 121 O HIS A 8 -15.981 -6.217 -0.007 1.00 0.00 O ATOM 122 CB HIS A 8 -13.101 -7.710 0.436 1.00 0.00 C ATOM 123 CG HIS A 8 -13.918 -8.313 1.546 1.00 0.00 C ATOM 124 ND1 HIS A 8 -14.038 -7.711 2.788 1.00 0.00 N ATOM 125 CD2 HIS A 8 -14.665 -9.463 1.614 1.00 0.00 C ATOM 126 CE1 HIS A 8 -14.828 -8.493 3.545 1.00 0.00 C ATOM 127 NE2 HIS A 8 -15.238 -9.575 2.877 1.00 0.00 N ATOM 0 H HIS A 8 -12.216 -7.037 -1.778 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.689 -8.211 -0.924 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.323 -8.406 0.124 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.600 -6.808 0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -14.789 -10.173 0.809 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.098 -8.273 4.567 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -15.841 -10.323 3.219 1.00 0.00 H new ATOM 135 N GLN A 9 -14.217 -4.984 -0.654 1.00 0.00 N ATOM 136 CA GLN A 9 -14.857 -3.710 -0.410 1.00 0.00 C ATOM 137 C GLN A 9 -16.050 -3.520 -1.346 1.00 0.00 C ATOM 138 O GLN A 9 -17.021 -2.847 -1.000 1.00 0.00 O ATOM 139 CB GLN A 9 -13.816 -2.616 -0.648 1.00 0.00 C ATOM 140 CG GLN A 9 -13.255 -2.105 0.687 1.00 0.00 C ATOM 141 CD GLN A 9 -13.978 -0.831 1.116 1.00 0.00 C ATOM 142 OE1 GLN A 9 -14.379 -0.703 2.273 1.00 0.00 O ATOM 143 NE2 GLN A 9 -14.169 0.124 0.248 1.00 0.00 N ATOM 0 H GLN A 9 -13.263 -4.911 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.231 -3.665 0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.006 -3.005 -1.264 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.267 -1.791 -1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.369 -2.871 1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.187 -1.909 0.589 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.836 0.016 -0.710 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.651 0.978 0.528 1.00 0.00 H new ATOM 152 N ARG A 10 -15.969 -4.116 -2.531 1.00 0.00 N ATOM 153 CA ARG A 10 -17.043 -4.005 -3.505 1.00 0.00 C ATOM 154 C ARG A 10 -18.260 -4.796 -3.039 1.00 0.00 C ATOM 155 O ARG A 10 -19.398 -4.453 -3.359 1.00 0.00 O ATOM 156 CB ARG A 10 -16.576 -4.534 -4.866 1.00 0.00 C ATOM 157 CG ARG A 10 -15.712 -3.475 -5.570 1.00 0.00 C ATOM 158 CD ARG A 10 -16.585 -2.610 -6.484 1.00 0.00 C ATOM 159 NE ARG A 10 -17.548 -1.848 -5.697 1.00 0.00 N ATOM 160 CZ ARG A 10 -17.202 -0.709 -5.104 1.00 0.00 C ATOM 161 NH1 ARG A 10 -15.983 -0.257 -5.219 1.00 0.00 N ATOM 162 NH2 ARG A 10 -18.082 -0.043 -4.407 1.00 0.00 N ATOM 0 H ARG A 10 -15.174 -4.677 -2.837 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.317 -2.954 -3.603 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.004 -5.452 -4.732 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.438 -4.783 -5.485 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.214 -2.849 -4.829 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.930 -3.961 -6.154 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.957 -1.930 -7.060 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.110 -3.242 -7.200 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.502 -2.194 -5.600 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.295 -0.777 -5.764 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.718 0.617 -4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.035 -0.396 -4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.817 0.831 -3.952 1.00 0.00 H new