USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 19 LYS NZ :NH3+ -170:sc= -0.0119 (180deg=-0.172) USER MOD Set 1.2: A 23 SER OG : rot -29:sc= 0.706 USER MOD Single : A 24 HIS : no HD1:sc= -1.29 X(o=-1.3,f=-1) USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-1.6,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.43 X(o=-0.43,f=-0.37) USER MOD Single : A 28 GLN : amide:sc= -0.593 X(o=-0.59,f=-0.52) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -14.808 -2.347 -6.273 1.00 0.00 N ATOM 8 CA LYS A 19 -13.560 -3.058 -6.532 1.00 0.00 C ATOM 9 C LYS A 19 -12.401 -2.074 -6.663 1.00 0.00 C ATOM 10 O LYS A 19 -11.293 -2.336 -6.194 1.00 0.00 O ATOM 11 CB LYS A 19 -13.688 -3.899 -7.805 1.00 0.00 C ATOM 12 CG LYS A 19 -12.932 -5.219 -7.754 1.00 0.00 C ATOM 13 CD LYS A 19 -11.427 -5.009 -7.776 1.00 0.00 C ATOM 14 CE LYS A 19 -10.682 -6.335 -7.789 1.00 0.00 C ATOM 15 NZ LYS A 19 -10.967 -7.142 -6.571 1.00 0.00 N ATOM 0 HA LYS A 19 -13.356 -3.721 -5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.743 -4.103 -7.989 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.324 -3.316 -8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.210 -5.762 -6.851 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.225 -5.839 -8.602 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.152 -4.427 -8.656 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.126 -4.429 -6.903 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.966 -6.902 -8.675 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.610 -6.149 -7.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.318 -7.954 -6.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.834 -6.552 -5.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.949 -7.484 -6.603 1.00 0.00 H new ATOM 29 N ALA A 20 -12.666 -0.938 -7.302 1.00 0.00 N ATOM 30 CA ALA A 20 -11.646 0.088 -7.494 1.00 0.00 C ATOM 31 C ALA A 20 -11.669 1.106 -6.358 1.00 0.00 C ATOM 32 O ALA A 20 -10.940 2.098 -6.386 1.00 0.00 O ATOM 33 CB ALA A 20 -11.843 0.783 -8.832 1.00 0.00 C ATOM 0 H ALA A 20 -13.578 -0.705 -7.695 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.671 -0.399 -7.490 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.075 1.546 -8.962 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.768 0.051 -9.637 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -12.827 1.251 -8.858 1.00 0.00 H new ATOM 39 N ALA A 21 -12.511 0.854 -5.360 1.00 0.00 N ATOM 40 CA ALA A 21 -12.630 1.749 -4.213 1.00 0.00 C ATOM 41 C ALA A 21 -12.753 0.961 -2.913 1.00 0.00 C ATOM 42 O ALA A 21 -12.979 1.534 -1.847 1.00 0.00 O ATOM 43 CB ALA A 21 -13.828 2.670 -4.388 1.00 0.00 C ATOM 0 H ALA A 21 -13.121 0.037 -5.322 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.724 2.353 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.906 3.333 -3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -13.701 3.265 -5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.737 2.073 -4.471 1.00 0.00 H new ATOM 49 N VAL A 22 -12.600 -0.356 -3.008 1.00 0.00 N ATOM 50 CA VAL A 22 -12.697 -1.226 -1.845 1.00 0.00 C ATOM 51 C VAL A 22 -11.603 -2.292 -1.861 1.00 0.00 C ATOM 52 O VAL A 22 -11.471 -3.075 -0.921 1.00 0.00 O ATOM 53 CB VAL A 22 -14.078 -1.909 -1.787 1.00 0.00 C ATOM 54 CG1 VAL A 22 -14.188 -3.008 -2.835 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.353 -2.456 -0.394 1.00 0.00 C ATOM 0 H VAL A 22 -12.408 -0.844 -3.883 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.568 -0.603 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.835 -1.157 -2.010 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -15.172 -3.473 -2.772 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -14.052 -2.579 -3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.419 -3.760 -2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.333 -2.933 -0.377 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.588 -3.188 -0.133 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.335 -1.639 0.328 1.00 0.00 H new ATOM 65 N SER A 23 -10.821 -2.316 -2.936 1.00 0.00 N ATOM 66 CA SER A 23 -9.741 -3.287 -3.072 1.00 0.00 C ATOM 67 C SER A 23 -8.452 -2.615 -3.533 1.00 0.00 C ATOM 68 O SER A 23 -7.415 -3.267 -3.666 1.00 0.00 O ATOM 69 CB SER A 23 -10.138 -4.389 -4.056 1.00 0.00 C ATOM 70 OG SER A 23 -9.115 -5.364 -4.172 1.00 0.00 O ATOM 0 H SER A 23 -10.915 -1.675 -3.724 1.00 0.00 H new ATOM 0 HA SER A 23 -9.563 -3.731 -2.092 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.061 -4.864 -3.722 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.340 -3.952 -5.034 1.00 0.00 H new ATOM 0 HG SER A 23 -8.244 -4.946 -4.005 1.00 0.00 H new ATOM 76 N HIS A 24 -8.521 -1.310 -3.777 1.00 0.00 N ATOM 77 CA HIS A 24 -7.353 -0.554 -4.219 1.00 0.00 C ATOM 78 C HIS A 24 -6.563 -0.035 -3.023 1.00 0.00 C ATOM 79 O HIS A 24 -5.417 0.391 -3.159 1.00 0.00 O ATOM 80 CB HIS A 24 -7.778 0.615 -5.114 1.00 0.00 C ATOM 81 CG HIS A 24 -8.383 1.762 -4.365 1.00 0.00 C ATOM 82 ND1 HIS A 24 -8.040 3.080 -4.572 1.00 0.00 N ATOM 83 CD2 HIS A 24 -9.330 1.770 -3.392 1.00 0.00 C ATOM 84 CE1 HIS A 24 -8.771 3.831 -3.738 1.00 0.00 C ATOM 85 NE2 HIS A 24 -9.571 3.084 -3.000 1.00 0.00 N ATOM 0 H HIS A 24 -9.371 -0.755 -3.677 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.714 -1.223 -4.794 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -6.909 0.972 -5.666 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.497 0.254 -5.850 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.819 0.896 -2.987 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.713 4.908 -3.677 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.229 3.403 -2.290 1.00 0.00 H new ATOM 93 N TRP A 25 -7.188 -0.073 -1.848 1.00 0.00 N ATOM 94 CA TRP A 25 -6.543 0.395 -0.628 1.00 0.00 C ATOM 95 C TRP A 25 -5.650 -0.689 -0.034 1.00 0.00 C ATOM 96 O TRP A 25 -4.927 -0.452 0.934 1.00 0.00 O ATOM 97 CB TRP A 25 -7.592 0.850 0.396 1.00 0.00 C ATOM 98 CG TRP A 25 -8.643 -0.175 0.719 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.611 -1.517 0.459 1.00 0.00 C ATOM 100 CD2 TRP A 25 -9.890 0.074 1.372 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.762 -2.114 0.912 1.00 0.00 N ATOM 102 CE2 TRP A 25 -10.564 -1.156 1.476 1.00 0.00 C ATOM 103 CE3 TRP A 25 -10.501 1.223 1.880 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -11.820 -1.269 2.068 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -11.746 1.110 2.466 1.00 0.00 C ATOM 106 CH2 TRP A 25 -12.394 -0.127 2.557 1.00 0.00 C ATOM 0 H TRP A 25 -8.137 -0.422 -1.717 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.916 1.249 -0.883 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -7.082 1.130 1.318 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -8.083 1.747 0.018 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.799 -2.033 -0.031 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -9.984 -3.107 0.840 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -10.009 2.182 1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -12.322 -2.223 2.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -12.228 1.992 2.861 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -13.367 -0.182 3.023 1.00 0.00 H new ATOM 117 N GLN A 26 -5.711 -1.879 -0.621 1.00 0.00 N ATOM 118 CA GLN A 26 -4.903 -3.003 -0.164 1.00 0.00 C ATOM 119 C GLN A 26 -3.650 -3.138 -1.016 1.00 0.00 C ATOM 120 O GLN A 26 -2.730 -3.883 -0.676 1.00 0.00 O ATOM 121 CB GLN A 26 -5.711 -4.304 -0.218 1.00 0.00 C ATOM 122 CG GLN A 26 -6.707 -4.457 0.921 1.00 0.00 C ATOM 123 CD GLN A 26 -6.115 -5.144 2.141 1.00 0.00 C ATOM 124 OE1 GLN A 26 -4.810 -4.986 2.343 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -6.823 -5.811 2.893 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.313 -2.090 -1.417 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.610 -2.814 0.869 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.248 -4.348 -1.166 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.023 -5.149 -0.202 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.075 -3.472 1.209 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.566 -5.029 0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.820 -5.907 2.702 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.413 -6.268 3.707 1.00 0.00 H new ATOM 134 N GLN A 27 -3.622 -2.407 -2.126 1.00 0.00 N ATOM 135 CA GLN A 27 -2.486 -2.438 -3.036 1.00 0.00 C ATOM 136 C GLN A 27 -1.341 -1.582 -2.508 1.00 0.00 C ATOM 137 O GLN A 27 -0.284 -1.483 -3.131 1.00 0.00 O ATOM 138 CB GLN A 27 -2.910 -1.958 -4.423 1.00 0.00 C ATOM 139 CG GLN A 27 -3.899 -2.892 -5.098 1.00 0.00 C ATOM 140 CD GLN A 27 -4.553 -2.271 -6.314 1.00 0.00 C ATOM 141 OE1 GLN A 27 -3.966 -1.427 -6.989 1.00 0.00 O ATOM 142 NE2 GLN A 27 -5.780 -2.691 -6.595 1.00 0.00 N ATOM 0 H GLN A 27 -4.376 -1.785 -2.416 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.134 -3.467 -3.109 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.355 -0.967 -4.338 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.026 -1.858 -5.053 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.385 -3.806 -5.394 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.670 -3.177 -4.382 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.226 -3.393 -6.005 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.277 -2.311 -7.401 1.00 0.00 H new ATOM 151 N GLN A 28 -1.565 -0.965 -1.354 1.00 0.00 N ATOM 152 CA GLN A 28 -0.558 -0.121 -0.725 1.00 0.00 C ATOM 153 C GLN A 28 -0.243 -0.628 0.676 1.00 0.00 C ATOM 154 O GLN A 28 0.716 -0.187 1.309 1.00 0.00 O ATOM 155 CB GLN A 28 -1.047 1.327 -0.659 1.00 0.00 C ATOM 156 CG GLN A 28 -2.347 1.491 0.110 1.00 0.00 C ATOM 157 CD GLN A 28 -2.849 2.922 0.115 1.00 0.00 C ATOM 158 OE1 GLN A 28 -2.064 3.869 0.057 1.00 0.00 O ATOM 159 NE2 GLN A 28 -4.166 3.086 0.184 1.00 0.00 N ATOM 0 H GLN A 28 -2.439 -1.034 -0.833 1.00 0.00 H new ATOM 0 HA GLN A 28 0.351 -0.160 -1.326 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.277 1.942 -0.192 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.183 1.703 -1.673 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.108 0.845 -0.329 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.201 1.158 1.138 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.779 2.272 0.230 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.563 4.025 0.190 1.00 0.00 H new ATOM 168 N SER A 29 -1.062 -1.560 1.152 1.00 0.00 N ATOM 169 CA SER A 29 -0.882 -2.132 2.479 1.00 0.00 C ATOM 170 C SER A 29 0.150 -3.256 2.460 1.00 0.00 C ATOM 171 O SER A 29 0.696 -3.624 3.501 1.00 0.00 O ATOM 172 CB SER A 29 -2.216 -2.657 3.013 1.00 0.00 C ATOM 173 OG SER A 29 -2.067 -3.203 4.313 1.00 0.00 O ATOM 0 H SER A 29 -1.858 -1.935 0.636 1.00 0.00 H new ATOM 0 HA SER A 29 -0.516 -1.345 3.138 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.945 -1.847 3.037 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.607 -3.418 2.338 1.00 0.00 H new ATOM 0 HG SER A 29 -2.934 -3.530 4.632 1.00 0.00 H new ATOM 179 N TYR A 30 0.416 -3.799 1.275 1.00 0.00 N ATOM 180 CA TYR A 30 1.384 -4.882 1.138 1.00 0.00 C ATOM 181 C TYR A 30 2.748 -4.346 0.715 1.00 0.00 C ATOM 182 O TYR A 30 3.717 -5.100 0.613 1.00 0.00 O ATOM 183 CB TYR A 30 0.886 -5.933 0.136 1.00 0.00 C ATOM 184 CG TYR A 30 1.072 -5.555 -1.321 1.00 0.00 C ATOM 185 CD1 TYR A 30 0.091 -4.854 -2.011 1.00 0.00 C ATOM 186 CD2 TYR A 30 2.227 -5.910 -2.008 1.00 0.00 C ATOM 187 CE1 TYR A 30 0.256 -4.518 -3.342 1.00 0.00 C ATOM 188 CE2 TYR A 30 2.399 -5.577 -3.339 1.00 0.00 C ATOM 189 CZ TYR A 30 1.410 -4.881 -4.000 1.00 0.00 C ATOM 190 OH TYR A 30 1.576 -4.549 -5.326 1.00 0.00 O ATOM 0 H TYR A 30 -0.022 -3.509 0.401 1.00 0.00 H new ATOM 0 HA TYR A 30 1.493 -5.359 2.112 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.408 -6.871 0.324 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.173 -6.116 0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -0.816 -4.567 -1.499 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.004 -6.456 -1.493 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.517 -3.973 -3.864 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.303 -5.861 -3.857 1.00 0.00 H new ATOM 0 HH TYR A 30 2.444 -4.878 -5.639 1.00 0.00 H new ATOM 200 N LEU A 31 2.817 -3.041 0.474 1.00 0.00 N ATOM 201 CA LEU A 31 4.065 -2.406 0.065 1.00 0.00 C ATOM 202 C LEU A 31 4.986 -2.200 1.262 1.00 0.00 C ATOM 203 O LEU A 31 6.127 -1.762 1.112 1.00 0.00 O ATOM 204 CB LEU A 31 3.785 -1.061 -0.613 1.00 0.00 C ATOM 205 CG LEU A 31 2.910 -1.131 -1.866 1.00 0.00 C ATOM 206 CD1 LEU A 31 2.683 0.261 -2.433 1.00 0.00 C ATOM 207 CD2 LEU A 31 3.543 -2.036 -2.913 1.00 0.00 C ATOM 0 H LEU A 31 2.025 -2.403 0.555 1.00 0.00 H new ATOM 0 HA LEU A 31 4.561 -3.066 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.304 -0.401 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.737 -0.602 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 31 1.945 -1.553 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.059 0.194 -3.324 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.185 0.881 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.642 0.708 -2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.905 -2.072 -3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.522 -1.644 -3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.656 -3.041 -2.505 1.00 0.00 H new ATOM 219 N ASP A 32 4.483 -2.519 2.450 1.00 0.00 N ATOM 220 CA ASP A 32 5.259 -2.369 3.675 1.00 0.00 C ATOM 221 C ASP A 32 5.858 -3.703 4.109 1.00 0.00 C ATOM 222 O ASP A 32 6.873 -3.741 4.804 1.00 0.00 O ATOM 223 CB ASP A 32 4.382 -1.804 4.794 1.00 0.00 C ATOM 224 CG ASP A 32 5.166 -1.543 6.065 1.00 0.00 C ATOM 225 OD1 ASP A 32 5.355 -2.494 6.852 1.00 0.00 O ATOM 226 OD2 ASP A 32 5.589 -0.386 6.275 1.00 0.00 O ATOM 0 H ASP A 32 3.541 -2.883 2.590 1.00 0.00 H new ATOM 0 HA ASP A 32 6.074 -1.674 3.474 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.921 -0.875 4.457 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.573 -2.503 5.006 1.00 0.00 H new