USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 hydrogens (2 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 1 N SER A 1 -0.693 -4.675 -6.041 1.00 0.00 N ATOM 2 CA SER A 1 -1.121 -5.738 -5.089 1.00 0.00 C ATOM 3 C SER A 1 -2.088 -5.144 -4.071 1.00 0.00 C ATOM 4 O SER A 1 -1.670 -4.614 -3.041 1.00 0.00 O ATOM 5 CB SER A 1 0.108 -6.304 -4.376 1.00 0.00 C ATOM 6 OG SER A 1 -0.257 -7.491 -3.683 1.00 0.00 O ATOM 0 H1 SER A 1 -0.033 -5.077 -6.737 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.526 -4.294 -6.534 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.221 -3.910 -5.518 1.00 0.00 H new ATOM 0 HA SER A 1 -1.621 -6.541 -5.631 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.895 -6.518 -5.099 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.508 -5.569 -3.677 1.00 0.00 H new ATOM 0 HG SER A 1 0.529 -7.858 -3.226 1.00 0.00 H new ATOM 14 N ARG A 2 -3.381 -5.242 -4.362 1.00 0.00 N ATOM 15 CA ARG A 2 -4.402 -4.720 -3.469 1.00 0.00 C ATOM 16 C ARG A 2 -5.784 -4.880 -4.088 1.00 0.00 C ATOM 17 O ARG A 2 -6.773 -4.352 -3.578 1.00 0.00 O ATOM 18 CB ARG A 2 -4.143 -3.241 -3.170 1.00 0.00 C ATOM 19 CG ARG A 2 -3.706 -2.522 -4.452 1.00 0.00 C ATOM 20 CD ARG A 2 -3.975 -1.020 -4.317 1.00 0.00 C ATOM 21 NE ARG A 2 -3.181 -0.275 -5.290 1.00 0.00 N ATOM 22 CZ ARG A 2 -1.933 0.095 -5.020 1.00 0.00 C ATOM 23 NH1 ARG A 2 -1.395 -0.209 -3.871 1.00 0.00 N ATOM 24 NH2 ARG A 2 -1.245 0.762 -5.906 1.00 0.00 N ATOM 0 H ARG A 2 -3.744 -5.678 -5.210 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.362 -5.286 -2.538 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.045 -2.777 -2.771 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.371 -3.144 -2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.646 -2.697 -4.635 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.248 -2.923 -5.308 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.035 -0.818 -4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.731 -0.689 -3.308 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.591 -0.034 -6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.932 -0.731 -3.179 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.437 0.075 -3.665 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.665 0.999 -6.805 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.287 1.046 -5.700 1.00 0.00 H new 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 H SER A 3 -5.029 -6.058 -5.619 1.00 0.00 H new 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 -5.631 -6.199 -8.776 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 ATOM 176 N LEU A 11 -18.007 -5.856 -2.278 1.00 0.00 N ATOM 177 CA LEU A 11 -19.075 -6.692 -1.768 1.00 0.00 C ATOM 178 C LEU A 11 -19.737 -6.029 -0.564 1.00 0.00 C ATOM 179 O LEU A 11 -20.963 -5.995 -0.456 1.00 0.00 O ATOM 180 CB LEU A 11 -18.503 -8.052 -1.364 1.00 0.00 C ATOM 181 CG LEU A 11 -18.392 -8.963 -2.595 1.00 0.00 C ATOM 182 CD1 LEU A 11 -17.316 -10.024 -2.352 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.734 -9.658 -2.853 1.00 0.00 C ATOM 0 H LEU A 11 -17.070 -6.152 -2.004 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.826 -6.828 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.521 -7.922 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -19.143 -8.517 -0.614 1.00 0.00 H new ATOM 0 HG LEU A 11 -18.125 -8.358 -3.461 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -17.238 -10.670 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.358 -9.536 -2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.585 -10.622 -1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.648 -10.303 -3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -20.005 -10.259 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.504 -8.907 -3.030 1.00 0.00 H new ATOM 195 N PHE A 12 -18.913 -5.501 0.336 1.00 0.00 N ATOM 196 CA PHE A 12 -19.419 -4.838 1.532 1.00 0.00 C ATOM 197 C PHE A 12 -19.506 -3.330 1.307 1.00 0.00 C ATOM 198 O PHE A 12 -20.599 -2.780 1.169 1.00 0.00 O ATOM 199 CB PHE A 12 -18.493 -5.132 2.717 1.00 0.00 C ATOM 200 CG PHE A 12 -18.886 -6.443 3.358 1.00 0.00 C ATOM 201 CD1 PHE A 12 -19.939 -6.483 4.281 1.00 0.00 C ATOM 202 CD2 PHE A 12 -18.198 -7.618 3.031 1.00 0.00 C ATOM 203 CE1 PHE A 12 -20.304 -7.697 4.876 1.00 0.00 C ATOM 204 CE2 PHE A 12 -18.563 -8.832 3.625 1.00 0.00 C ATOM 205 CZ PHE A 12 -19.615 -8.871 4.547 1.00 0.00 C ATOM 0 H PHE A 12 -17.896 -5.519 0.260 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.417 -5.218 1.749 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.458 -5.177 2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -18.555 -4.326 3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -20.470 -5.577 4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -17.385 -7.588 2.320 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -21.116 -7.728 5.588 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -18.033 -9.738 3.372 1.00 0.00 H new ATOM 0 HZ PHE A 12 -19.896 -9.808 5.005 1.00 0.00 H new HETATM 215 N NH2 A 13 -18.410 -2.624 1.263 1.00 0.00 N TER 218 NH2 A 13