USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 HIS : no HD1:sc= -0.0446 X(o=-0.045,f=-0.17) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -2.793 2.231 -8.675 1.00 1.00 N ATOM 26 CA GLU A 3 -2.253 0.924 -8.339 1.00 1.00 C ATOM 27 C GLU A 3 -1.202 1.053 -7.235 1.00 1.00 C ATOM 28 O GLU A 3 -1.203 0.281 -6.278 1.00 1.00 O ATOM 29 CB GLU A 3 -1.670 0.237 -9.575 1.00 1.00 C ATOM 30 CG GLU A 3 -1.291 -1.213 -9.269 1.00 1.00 C ATOM 31 CD GLU A 3 -0.817 -1.935 -10.532 1.00 1.00 C ATOM 32 OE1 GLU A 3 -1.695 -2.465 -11.246 1.00 1.00 O ATOM 33 OE2 GLU A 3 0.413 -1.940 -10.755 1.00 1.00 O ATOM 0 HA GLU A 3 -3.066 0.300 -7.968 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -2.397 0.263 -10.387 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -0.790 0.782 -9.917 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -0.503 -1.235 -8.516 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -2.150 -1.736 -8.848 1.00 1.00 H new ATOM 40 N PHE A 4 -0.328 2.035 -7.406 1.00 1.00 N ATOM 41 CA PHE A 4 0.757 2.243 -6.463 1.00 1.00 C ATOM 42 C PHE A 4 0.221 2.669 -5.095 1.00 1.00 C ATOM 43 O PHE A 4 0.689 2.189 -4.064 1.00 1.00 O ATOM 44 CB PHE A 4 1.631 3.366 -7.027 1.00 1.00 C ATOM 45 CG PHE A 4 2.563 4.006 -5.996 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.787 3.464 -5.757 1.00 1.00 C ATOM 47 CD2 PHE A 4 2.168 5.118 -5.320 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.652 4.058 -4.801 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.033 5.712 -4.364 1.00 1.00 C ATOM 50 CZ PHE A 4 4.257 5.170 -4.124 1.00 1.00 C ATOM 0 H PHE A 4 -0.350 2.695 -8.184 1.00 1.00 H new ATOM 0 HA PHE A 4 1.318 1.318 -6.332 1.00 1.00 H new ATOM 0 HB2 PHE A 4 2.230 2.969 -7.847 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.986 4.138 -7.448 1.00 1.00 H new ATOM 0 HD1 PHE A 4 4.101 2.582 -6.295 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.196 5.549 -5.511 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.624 3.627 -4.611 1.00 1.00 H new ATOM 0 HE2 PHE A 4 2.719 6.595 -3.827 1.00 1.00 H new ATOM 0 HZ PHE A 4 4.915 5.622 -3.397 1.00 1.00 H new ATOM 60 N ARG A 5 -0.754 3.565 -5.129 1.00 1.00 N ATOM 61 CA ARG A 5 -1.355 4.065 -3.905 1.00 1.00 C ATOM 62 C ARG A 5 -2.022 2.923 -3.136 1.00 1.00 C ATOM 63 O ARG A 5 -1.927 2.855 -1.912 1.00 1.00 O ATOM 64 CB ARG A 5 -2.396 5.146 -4.204 1.00 1.00 C ATOM 65 CG ARG A 5 -1.732 6.412 -4.749 1.00 1.00 C ATOM 66 CD ARG A 5 -2.770 7.502 -5.022 1.00 1.00 C ATOM 67 NE ARG A 5 -2.246 8.462 -6.019 1.00 1.00 N ATOM 68 CZ ARG A 5 -1.453 9.499 -5.718 1.00 1.00 C ATOM 69 NH1 ARG A 5 -1.185 9.789 -4.438 1.00 1.00 N ATOM 70 NH2 ARG A 5 -0.927 10.247 -6.698 1.00 1.00 N ATOM 0 H ARG A 5 -1.143 3.958 -5.986 1.00 1.00 H new ATOM 0 HA ARG A 5 -0.560 4.500 -3.299 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -3.118 4.770 -4.928 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.950 5.384 -3.296 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -0.995 6.777 -4.033 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -1.195 6.178 -5.668 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -3.693 7.053 -5.388 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -3.014 8.023 -4.096 1.00 1.00 H new ATOM 0 HE ARG A 5 -2.505 8.326 -6.996 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -1.585 9.220 -3.692 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -0.581 10.579 -4.210 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -1.131 10.027 -7.673 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -0.323 11.037 -6.469 1.00 1.00 H new ATOM 84 N HIS A 6 -2.682 2.053 -3.887 1.00 1.00 N ATOM 85 CA HIS A 6 -3.404 0.944 -3.287 1.00 1.00 C ATOM 86 C HIS A 6 -2.408 -0.062 -2.706 1.00 1.00 C ATOM 87 O HIS A 6 -2.596 -0.555 -1.595 1.00 1.00 O ATOM 88 CB HIS A 6 -4.364 0.311 -4.297 1.00 1.00 C ATOM 89 CG HIS A 6 -5.563 1.170 -4.626 1.00 1.00 C ATOM 90 ND1 HIS A 6 -6.303 1.825 -3.658 1.00 1.00 N ATOM 91 CD2 HIS A 6 -6.140 1.473 -5.824 1.00 1.00 C ATOM 92 CE1 HIS A 6 -7.280 2.490 -4.257 1.00 1.00 C ATOM 93 NE2 HIS A 6 -7.178 2.269 -5.600 1.00 1.00 N ATOM 0 H HIS A 6 -2.732 2.094 -4.905 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.021 1.309 -2.466 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -3.819 0.098 -5.217 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -4.711 -0.644 -3.904 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -5.808 1.124 -6.791 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -8.026 3.100 -3.769 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -7.797 2.652 -6.314 1.00 1.00 H new ATOM 101 N ASP A 7 -1.371 -0.336 -3.483 1.00 1.00 N ATOM 102 CA ASP A 7 -0.362 -1.297 -3.073 1.00 1.00 C ATOM 103 C ASP A 7 0.318 -0.803 -1.794 1.00 1.00 C ATOM 104 O ASP A 7 0.440 -1.548 -0.824 1.00 1.00 O ATOM 105 CB ASP A 7 0.715 -1.459 -4.148 1.00 1.00 C ATOM 106 CG ASP A 7 1.876 -2.379 -3.767 1.00 1.00 C ATOM 107 OD1 ASP A 7 1.688 -3.609 -3.887 1.00 1.00 O ATOM 108 OD2 ASP A 7 2.925 -1.832 -3.365 1.00 1.00 O ATOM 0 H ASP A 7 -1.208 0.091 -4.395 1.00 1.00 H new ATOM 0 HA ASP A 7 -0.856 -2.255 -2.911 1.00 1.00 H new ATOM 0 HB2 ASP A 7 0.248 -1.845 -5.054 1.00 1.00 H new ATOM 0 HB3 ASP A 7 1.116 -0.475 -4.391 1.00 1.00 H new ATOM 113 N SER A 8 0.742 0.452 -1.835 1.00 1.00 N ATOM 114 CA SER A 8 1.438 1.043 -0.706 1.00 1.00 C ATOM 115 C SER A 8 0.518 1.079 0.516 1.00 1.00 C ATOM 116 O SER A 8 0.970 0.883 1.644 1.00 1.00 O ATOM 117 CB SER A 8 1.932 2.453 -1.039 1.00 1.00 C ATOM 118 OG SER A 8 2.745 2.993 -0.002 1.00 1.00 O ATOM 0 H SER A 8 0.617 1.075 -2.633 1.00 1.00 H new ATOM 0 HA SER A 8 2.308 0.426 -0.481 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.500 2.428 -1.969 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.076 3.107 -1.206 1.00 1.00 H new ATOM 0 HG SER A 8 3.041 3.893 -0.253 1.00 1.00 H new ATOM 124 N GLY A 9 -0.755 1.330 0.251 1.00 1.00 N ATOM 125 CA GLY A 9 -1.749 1.359 1.311 1.00 1.00 C ATOM 126 C GLY A 9 -1.849 0.000 2.007 1.00 1.00 C ATOM 127 O GLY A 9 -1.778 -0.081 3.232 1.00 1.00 O ATOM 0 H GLY A 9 -1.122 1.515 -0.683 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.487 2.126 2.040 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.720 1.632 0.897 1.00 1.00 H new ATOM 131 N TYR A 10 -2.012 -1.034 1.194 1.00 1.00 N ATOM 132 CA TYR A 10 -2.144 -2.383 1.717 1.00 1.00 C ATOM 133 C TYR A 10 -0.882 -2.805 2.472 1.00 1.00 C ATOM 134 O TYR A 10 -0.965 -3.358 3.567 1.00 1.00 O ATOM 135 CB TYR A 10 -2.323 -3.292 0.499 1.00 1.00 C ATOM 136 CG TYR A 10 -2.135 -4.780 0.800 1.00 1.00 C ATOM 137 CD1 TYR A 10 -3.208 -5.541 1.218 1.00 1.00 C ATOM 138 CD2 TYR A 10 -0.892 -5.362 0.653 1.00 1.00 C ATOM 139 CE1 TYR A 10 -3.031 -6.941 1.502 1.00 1.00 C ATOM 140 CE2 TYR A 10 -0.715 -6.763 0.936 1.00 1.00 C ATOM 141 CZ TYR A 10 -1.793 -7.483 1.347 1.00 1.00 C ATOM 142 OH TYR A 10 -1.626 -8.806 1.615 1.00 1.00 O ATOM 0 H TYR A 10 -2.056 -0.964 0.177 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.982 -2.445 2.412 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -3.320 -3.138 0.087 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.611 -2.995 -0.271 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -4.181 -5.086 1.332 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.052 -4.767 0.326 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -3.862 -7.547 1.831 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.252 -7.231 0.824 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.691 -9.056 1.460 1.00 1.00 H new ATOM 152 N GLU A 11 0.258 -2.527 1.855 1.00 1.00 N ATOM 153 CA GLU A 11 1.533 -2.930 2.423 1.00 1.00 C ATOM 154 C GLU A 11 1.724 -2.297 3.803 1.00 1.00 C ATOM 155 O GLU A 11 2.032 -2.990 4.771 1.00 1.00 O ATOM 156 CB GLU A 11 2.689 -2.567 1.488 1.00 1.00 C ATOM 157 CG GLU A 11 2.846 -3.610 0.380 1.00 1.00 C ATOM 158 CD GLU A 11 3.295 -4.956 0.952 1.00 1.00 C ATOM 159 OE1 GLU A 11 4.482 -5.043 1.333 1.00 1.00 O ATOM 160 OE2 GLU A 11 2.440 -5.867 0.996 1.00 1.00 O ATOM 0 H GLU A 11 0.325 -2.028 0.968 1.00 1.00 H new ATOM 0 HA GLU A 11 1.530 -4.014 2.540 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.510 -1.586 1.047 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.615 -2.496 2.059 1.00 1.00 H new ATOM 0 HG2 GLU A 11 1.899 -3.732 -0.146 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.574 -3.261 -0.352 1.00 1.00 H new ATOM 167 N VAL A 12 1.534 -0.986 3.848 1.00 1.00 N ATOM 168 CA VAL A 12 1.853 -0.225 5.044 1.00 1.00 C ATOM 169 C VAL A 12 0.794 -0.496 6.114 1.00 1.00 C ATOM 170 O VAL A 12 1.083 -0.436 7.308 1.00 1.00 O ATOM 171 CB VAL A 12 1.989 1.259 4.698 1.00 1.00 C ATOM 172 CG1 VAL A 12 2.045 2.114 5.966 1.00 1.00 C ATOM 173 CG2 VAL A 12 3.213 1.507 3.814 1.00 1.00 C ATOM 0 H VAL A 12 1.163 -0.432 3.076 1.00 1.00 H new ATOM 0 HA VAL A 12 2.814 -0.539 5.452 1.00 1.00 H new ATOM 0 HB VAL A 12 1.104 1.554 4.134 1.00 1.00 H new ATOM 0 HG11 VAL A 12 2.142 3.165 5.692 1.00 1.00 H new ATOM 0 HG12 VAL A 12 1.130 1.972 6.542 1.00 1.00 H new ATOM 0 HG13 VAL A 12 2.903 1.816 6.569 1.00 1.00 H new ATOM 0 HG21 VAL A 12 3.286 2.570 3.583 1.00 1.00 H new ATOM 0 HG22 VAL A 12 4.113 1.188 4.340 1.00 1.00 H new ATOM 0 HG23 VAL A 12 3.114 0.941 2.888 1.00 1.00 H new