USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.118 (180deg=-0.118) USER MOD Single : A 29 ASN : amide:sc= -0.0209 K(o=-0.021,f=-9.1!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.066 -2.081 -1.321 1.00 0.00 N ATOM 59 CA TYR A 27 7.881 -0.834 -2.130 1.00 0.00 C ATOM 60 C TYR A 27 8.670 0.252 -1.382 1.00 0.00 C ATOM 61 O TYR A 27 9.753 0.656 -1.764 1.00 0.00 O ATOM 62 CB TYR A 27 6.341 -0.541 -2.206 1.00 0.00 C ATOM 63 CG TYR A 27 5.984 0.194 -3.516 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.402 1.489 -3.765 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.223 -0.446 -4.480 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.067 2.121 -4.945 1.00 0.00 C ATOM 67 CE2 TYR A 27 4.887 0.189 -5.661 1.00 0.00 C ATOM 68 CZ TYR A 27 5.310 1.480 -5.899 1.00 0.00 C ATOM 69 OH TYR A 27 4.993 2.140 -7.067 1.00 0.00 O ATOM 0 HA TYR A 27 8.242 -0.898 -3.156 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.785 -1.477 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.039 0.064 -1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.996 2.010 -3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.887 -1.457 -4.306 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.403 3.132 -5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.292 -0.327 -6.399 1.00 0.00 H new ATOM 0 HH TYR A 27 4.455 1.553 -7.639 1.00 0.00 H new ATOM 79 N LYS A 28 8.091 0.694 -0.301 1.00 0.00 N ATOM 80 CA LYS A 28 8.729 1.746 0.543 1.00 0.00 C ATOM 81 C LYS A 28 10.203 1.401 0.839 1.00 0.00 C ATOM 82 O LYS A 28 11.107 2.193 0.637 1.00 0.00 O ATOM 83 CB LYS A 28 7.859 1.859 1.834 1.00 0.00 C ATOM 84 CG LYS A 28 8.525 2.768 2.888 1.00 0.00 C ATOM 85 CD LYS A 28 9.184 1.894 3.974 1.00 0.00 C ATOM 86 CE LYS A 28 9.975 2.810 4.890 1.00 0.00 C ATOM 87 NZ LYS A 28 11.148 3.303 4.105 1.00 0.00 N ATOM 0 H LYS A 28 7.187 0.366 0.040 1.00 0.00 H new ATOM 0 HA LYS A 28 8.762 2.709 0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.877 2.256 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.701 0.866 2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.272 3.405 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.782 3.427 3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.426 1.351 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.838 1.150 3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.359 3.643 5.228 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.304 2.275 5.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.720 3.938 4.698 1.00 0.00 H new ATOM 99 N ASN A 29 10.416 0.197 1.302 1.00 0.00 N ATOM 100 CA ASN A 29 11.812 -0.259 1.637 1.00 0.00 C ATOM 101 C ASN A 29 12.866 -0.253 0.506 1.00 0.00 C ATOM 102 O ASN A 29 13.950 -0.770 0.669 1.00 0.00 O ATOM 103 CB ASN A 29 11.709 -1.687 2.257 1.00 0.00 C ATOM 104 CG ASN A 29 13.101 -2.185 2.692 1.00 0.00 C ATOM 105 OD1 ASN A 29 13.898 -1.468 3.271 1.00 0.00 O ATOM 106 ND2 ASN A 29 13.459 -3.410 2.441 1.00 0.00 N ATOM 0 H ASN A 29 9.686 -0.497 1.465 1.00 0.00 H new ATOM 0 HA ASN A 29 12.197 0.494 2.325 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.037 -1.670 3.115 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.280 -2.376 1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.380 -3.741 2.727 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.818 -4.040 1.958 1.00 0.00 H new ATOM 113 N LEU A 30 12.530 0.335 -0.601 1.00 0.00 N ATOM 114 CA LEU A 30 13.449 0.436 -1.797 1.00 0.00 C ATOM 115 C LEU A 30 13.963 1.846 -1.651 1.00 0.00 C ATOM 116 O LEU A 30 15.145 2.114 -1.755 1.00 0.00 O ATOM 117 CB LEU A 30 12.648 0.286 -3.092 1.00 0.00 C ATOM 118 CG LEU A 30 11.882 -1.036 -3.012 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.905 -1.123 -4.203 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.859 -2.237 -3.080 1.00 0.00 C ATOM 0 H LEU A 30 11.620 0.773 -0.746 1.00 0.00 H new ATOM 0 HA LEU A 30 14.229 -0.324 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.958 1.121 -3.215 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.312 0.292 -3.956 1.00 0.00 H new ATOM 0 HG LEU A 30 11.340 -1.072 -2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.354 -2.062 -4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.204 -0.289 -4.160 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.465 -1.079 -5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.295 -3.168 -3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.410 -2.205 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.559 -2.184 -2.246 1.00 0.00 H new ATOM 132 N LEU A 31 13.021 2.719 -1.397 1.00 0.00 N ATOM 133 CA LEU A 31 13.365 4.156 -1.211 1.00 0.00 C ATOM 134 C LEU A 31 14.360 4.159 -0.042 1.00 0.00 C ATOM 135 O LEU A 31 15.183 5.039 0.097 1.00 0.00 O ATOM 136 CB LEU A 31 12.098 4.950 -0.841 1.00 0.00 C ATOM 137 CG LEU A 31 11.001 4.807 -1.939 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.743 5.578 -1.489 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.489 5.399 -3.280 1.00 0.00 C ATOM 0 H LEU A 31 12.029 2.496 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 31 13.780 4.614 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.709 4.595 0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.350 6.002 -0.711 1.00 0.00 H new ATOM 0 HG LEU A 31 10.779 3.749 -2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.968 5.485 -2.250 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.380 5.164 -0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.991 6.630 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.708 5.289 -4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.719 6.456 -3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.385 4.870 -3.607 1.00 0.00 H new ATOM 151 N GLU A 32 14.246 3.143 0.783 1.00 0.00 N ATOM 152 CA GLU A 32 15.165 3.039 1.965 1.00 0.00 C ATOM 153 C GLU A 32 16.327 2.056 1.760 1.00 0.00 C ATOM 154 O GLU A 32 16.818 1.497 2.725 1.00 0.00 O ATOM 155 CB GLU A 32 14.317 2.615 3.172 1.00 0.00 C ATOM 156 CG GLU A 32 13.413 3.790 3.600 1.00 0.00 C ATOM 157 CD GLU A 32 12.373 3.239 4.560 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.706 2.785 5.638 1.00 0.00 O ATOM 0 H GLU A 32 13.565 2.389 0.692 1.00 0.00 H new ATOM 0 HA GLU A 32 15.633 4.011 2.120 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.708 1.748 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.963 2.319 3.998 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.002 4.572 4.080 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.933 4.240 2.731 1.00 0.00 H new ATOM 165 N ARG A 33 16.742 1.880 0.531 1.00 0.00 N ATOM 166 CA ARG A 33 17.876 0.939 0.242 1.00 0.00 C ATOM 167 C ARG A 33 19.168 1.725 0.058 1.00 0.00 C ATOM 168 O ARG A 33 20.051 1.612 0.885 1.00 0.00 O ATOM 169 CB ARG A 33 17.561 0.131 -1.045 1.00 0.00 C ATOM 170 CG ARG A 33 16.516 -0.931 -0.801 1.00 0.00 C ATOM 171 CD ARG A 33 16.926 -1.986 0.259 1.00 0.00 C ATOM 172 NE ARG A 33 16.391 -1.539 1.593 1.00 0.00 N ATOM 173 CZ ARG A 33 17.093 -1.441 2.697 1.00 0.00 C ATOM 174 NH1 ARG A 33 18.366 -1.734 2.718 1.00 0.00 N ATOM 175 NH2 ARG A 33 16.458 -1.042 3.759 1.00 0.00 N ATOM 0 H ARG A 33 16.347 2.345 -0.287 1.00 0.00 H new ATOM 0 HA ARG A 33 17.998 0.252 1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.214 0.810 -1.824 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.474 -0.336 -1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.591 -0.450 -0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.303 -1.439 -1.741 1.00 0.00 H new ATOM 0 HD2 ARG A 33 16.525 -2.965 -0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.011 -2.085 0.298 1.00 0.00 H new ATOM 0 HE ARG A 33 15.403 -1.292 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.832 -2.046 1.866 1.00 0.00 H new ATOM 0 HH12 ARG A 33 18.894 -1.651 3.587 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.463 -0.823 3.706 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.955 -0.948 4.645 1.00 0.00 H new ATOM 189 N GLN A 34 19.266 2.496 -0.998 1.00 0.00 N ATOM 190 CA GLN A 34 20.514 3.297 -1.230 1.00 0.00 C ATOM 191 C GLN A 34 20.916 4.061 0.043 1.00 0.00 C ATOM 192 O GLN A 34 22.078 4.294 0.305 1.00 0.00 O ATOM 193 CB GLN A 34 20.296 4.320 -2.387 1.00 0.00 C ATOM 194 CG GLN A 34 20.110 3.597 -3.752 1.00 0.00 C ATOM 195 CD GLN A 34 20.289 4.607 -4.903 1.00 0.00 C ATOM 196 OE1 GLN A 34 21.301 5.266 -5.012 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.356 4.778 -5.792 1.00 0.00 N ATOM 0 H GLN A 34 18.541 2.607 -1.707 1.00 0.00 H new ATOM 0 HA GLN A 34 21.310 2.603 -1.500 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.419 4.932 -2.174 1.00 0.00 H new ATOM 0 HB3 GLN A 34 21.150 4.995 -2.444 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.835 2.789 -3.848 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.120 3.144 -3.803 1.00 0.00 H new ATOM 0 HE21 GLN A 34 18.491 4.241 -5.733 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.489 5.449 -6.549 1.00 0.00 H new