USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 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 23 SER OG : rot -55:sc= 1.28 USER MOD Set 1.2: A 24 HIS :FLIP no HE2:sc= -0.0694 F(o=0.66,f=1.2) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -0.017 (180deg=-0.152) USER MOD Single : A 26 GLN :FLIP amide:sc=-0.00132 F(o=-1.3,f=-0.0013) USER MOD Single : A 27 GLN : amide:sc= -0.0737 X(o=-0.074,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.673 K(o=-0.67,f=-1.3) USER MOD Single : A 29 SER OG : rot 107:sc= 1.24 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -15.160 4.025 -2.472 1.00 0.00 N ATOM 8 CA LYS A 19 -14.603 3.116 -3.468 1.00 0.00 C ATOM 9 C LYS A 19 -13.111 3.365 -3.654 1.00 0.00 C ATOM 10 O LYS A 19 -12.301 2.443 -3.563 1.00 0.00 O ATOM 11 CB LYS A 19 -15.327 3.280 -4.807 1.00 0.00 C ATOM 12 CG LYS A 19 -16.754 2.757 -4.800 1.00 0.00 C ATOM 13 CD LYS A 19 -17.415 2.928 -6.158 1.00 0.00 C ATOM 14 CE LYS A 19 -18.806 2.315 -6.180 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.700 2.926 -5.159 1.00 0.00 N ATOM 0 HA LYS A 19 -14.745 2.096 -3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.338 4.336 -5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.763 2.759 -5.581 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.755 1.703 -4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.333 3.286 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.479 3.988 -6.402 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.798 2.461 -6.926 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.244 2.445 -7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.732 1.242 -6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -20.679 2.619 -5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.400 2.624 -4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.646 3.962 -5.226 1.00 0.00 H new ATOM 29 N ALA A 20 -12.755 4.619 -3.913 1.00 0.00 N ATOM 30 CA ALA A 20 -11.362 4.991 -4.116 1.00 0.00 C ATOM 31 C ALA A 20 -10.618 5.050 -2.788 1.00 0.00 C ATOM 32 O ALA A 20 -9.405 5.261 -2.753 1.00 0.00 O ATOM 33 CB ALA A 20 -11.270 6.328 -4.836 1.00 0.00 C ATOM 0 H ALA A 20 -13.414 5.394 -3.987 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.892 4.228 -4.736 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.222 6.592 -4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.762 6.254 -5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.759 7.097 -4.239 1.00 0.00 H new ATOM 39 N ALA A 21 -11.353 4.863 -1.696 1.00 0.00 N ATOM 40 CA ALA A 21 -10.762 4.896 -0.364 1.00 0.00 C ATOM 41 C ALA A 21 -11.207 3.701 0.473 1.00 0.00 C ATOM 42 O ALA A 21 -11.003 3.671 1.687 1.00 0.00 O ATOM 43 CB ALA A 21 -11.122 6.196 0.338 1.00 0.00 C ATOM 0 H ALA A 21 -12.358 4.687 -1.708 1.00 0.00 H new ATOM 0 HA ALA A 21 -9.679 4.839 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.675 6.209 1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.744 7.039 -0.241 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.206 6.274 0.427 1.00 0.00 H new ATOM 49 N VAL A 22 -11.812 2.714 -0.183 1.00 0.00 N ATOM 50 CA VAL A 22 -12.285 1.519 0.507 1.00 0.00 C ATOM 51 C VAL A 22 -11.779 0.251 -0.176 1.00 0.00 C ATOM 52 O VAL A 22 -11.696 -0.808 0.447 1.00 0.00 O ATOM 53 CB VAL A 22 -13.826 1.480 0.572 1.00 0.00 C ATOM 54 CG1 VAL A 22 -14.302 0.287 1.387 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.367 2.779 1.150 1.00 0.00 C ATOM 0 H VAL A 22 -11.985 2.719 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.889 1.561 1.522 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.209 1.370 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -15.391 0.280 1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.947 -0.634 0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.909 0.359 2.401 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.455 2.735 1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.974 2.921 2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.060 3.613 0.519 1.00 0.00 H new ATOM 65 N SER A 23 -11.437 0.363 -1.455 1.00 0.00 N ATOM 66 CA SER A 23 -10.939 -0.780 -2.213 1.00 0.00 C ATOM 67 C SER A 23 -9.518 -0.533 -2.708 1.00 0.00 C ATOM 68 O SER A 23 -8.876 -1.431 -3.253 1.00 0.00 O ATOM 69 CB SER A 23 -11.858 -1.070 -3.403 1.00 0.00 C ATOM 70 OG SER A 23 -11.781 -0.039 -4.371 1.00 0.00 O ATOM 0 H SER A 23 -11.495 1.231 -1.988 1.00 0.00 H new ATOM 0 HA SER A 23 -10.928 -1.643 -1.548 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.580 -2.021 -3.857 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.886 -1.171 -3.056 1.00 0.00 H new ATOM 0 HG SER A 23 -11.978 0.823 -3.948 1.00 0.00 H new ATOM 76 N HIS A 24 -9.029 0.689 -2.514 1.00 0.00 N ATOM 77 CA HIS A 24 -7.684 1.051 -2.946 1.00 0.00 C ATOM 78 C HIS A 24 -6.732 1.170 -1.759 1.00 0.00 C ATOM 79 O HIS A 24 -5.613 1.664 -1.899 1.00 0.00 O ATOM 80 CB HIS A 24 -7.713 2.366 -3.727 1.00 0.00 C ATOM 81 CG HIS A 24 -8.292 2.231 -5.101 1.00 0.00 C ATOM 82 ND1 HIS A 24 -9.580 2.074 -5.496 1.00 0.00 N flip ATOM 83 CD2 HIS A 24 -7.539 2.247 -6.255 1.00 0.00 C flip ATOM 84 CE1 HIS A 24 -9.625 1.993 -6.887 1.00 0.00 C flip ATOM 85 NE2 HIS A 24 -8.374 2.103 -7.291 1.00 0.00 N flip ATOM 0 H HIS A 24 -9.544 1.444 -2.061 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.318 0.256 -3.596 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.293 3.099 -3.167 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.698 2.755 -3.806 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -10.387 2.023 -4.874 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.466 2.356 -6.313 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.502 1.867 -7.505 1.00 0.00 H new ATOM 93 N TRP A 25 -7.177 0.711 -0.592 1.00 0.00 N ATOM 94 CA TRP A 25 -6.355 0.767 0.613 1.00 0.00 C ATOM 95 C TRP A 25 -5.664 -0.570 0.866 1.00 0.00 C ATOM 96 O TRP A 25 -4.843 -0.696 1.774 1.00 0.00 O ATOM 97 CB TRP A 25 -7.204 1.162 1.828 1.00 0.00 C ATOM 98 CG TRP A 25 -8.306 0.194 2.163 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.666 -0.932 1.477 1.00 0.00 C ATOM 100 CD2 TRP A 25 -9.194 0.280 3.281 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.720 -1.550 2.103 1.00 0.00 N ATOM 102 CE2 TRP A 25 -10.065 -0.824 3.212 1.00 0.00 C ATOM 103 CE3 TRP A 25 -9.337 1.187 4.334 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -11.061 -1.045 4.160 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -10.326 0.967 5.271 1.00 0.00 C ATOM 106 CH2 TRP A 25 -11.178 -0.141 5.180 1.00 0.00 C ATOM 0 H TRP A 25 -8.099 0.297 -0.456 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.588 1.526 0.460 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.550 1.262 2.694 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.643 2.143 1.645 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.190 -1.284 0.574 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.173 -2.410 1.793 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.685 2.045 4.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.718 -1.900 4.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -10.445 1.662 6.089 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.942 -0.284 5.930 1.00 0.00 H new ATOM 117 N GLN A 26 -6.004 -1.566 0.052 1.00 0.00 N ATOM 118 CA GLN A 26 -5.425 -2.898 0.184 1.00 0.00 C ATOM 119 C GLN A 26 -4.270 -3.082 -0.792 1.00 0.00 C ATOM 120 O GLN A 26 -3.347 -3.854 -0.536 1.00 0.00 O ATOM 121 CB GLN A 26 -6.494 -3.966 -0.064 1.00 0.00 C ATOM 122 CG GLN A 26 -6.034 -5.381 0.251 1.00 0.00 C ATOM 123 CD GLN A 26 -6.368 -5.812 1.669 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.415 -4.856 2.590 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -6.584 -6.995 1.933 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.679 -1.474 -0.707 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.042 -3.006 1.199 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.371 -3.736 0.541 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.806 -3.919 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.498 -6.073 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.957 -5.449 0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.538 -7.699 1.196 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.809 -7.271 2.889 1.00 0.00 H new ATOM 134 N GLN A 27 -4.328 -2.368 -1.912 1.00 0.00 N ATOM 135 CA GLN A 27 -3.283 -2.453 -2.925 1.00 0.00 C ATOM 136 C GLN A 27 -2.104 -1.558 -2.564 1.00 0.00 C ATOM 137 O GLN A 27 -1.178 -1.383 -3.355 1.00 0.00 O ATOM 138 CB GLN A 27 -3.834 -2.066 -4.297 1.00 0.00 C ATOM 139 CG GLN A 27 -4.441 -0.676 -4.342 1.00 0.00 C ATOM 140 CD GLN A 27 -5.124 -0.392 -5.660 1.00 0.00 C ATOM 141 OE1 GLN A 27 -4.542 0.210 -6.562 1.00 0.00 O ATOM 142 NE2 GLN A 27 -6.360 -0.851 -5.785 1.00 0.00 N ATOM 0 H GLN A 27 -5.086 -1.725 -2.140 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.935 -3.485 -2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.031 -2.126 -5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.591 -2.793 -4.593 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.162 -0.570 -3.531 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.660 0.065 -4.173 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.802 -1.345 -5.009 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.870 -0.711 -6.657 1.00 0.00 H new ATOM 151 N GLN A 28 -2.149 -0.992 -1.362 1.00 0.00 N ATOM 152 CA GLN A 28 -1.087 -0.116 -0.887 1.00 0.00 C ATOM 153 C GLN A 28 -0.583 -0.570 0.479 1.00 0.00 C ATOM 154 O GLN A 28 0.462 -0.120 0.948 1.00 0.00 O ATOM 155 CB GLN A 28 -1.585 1.329 -0.809 1.00 0.00 C ATOM 156 CG GLN A 28 -2.807 1.505 0.077 1.00 0.00 C ATOM 157 CD GLN A 28 -3.362 2.915 0.031 1.00 0.00 C ATOM 158 OE1 GLN A 28 -3.255 3.604 -0.984 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.960 3.352 1.133 1.00 0.00 N ATOM 0 H GLN A 28 -2.912 -1.126 -0.699 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.260 -0.167 -1.595 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.781 1.962 -0.434 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.822 1.677 -1.814 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.581 0.803 -0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.545 1.255 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.026 2.747 1.951 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.353 4.293 1.161 1.00 0.00 H new ATOM 168 N SER A 29 -1.336 -1.466 1.113 1.00 0.00 N ATOM 169 CA SER A 29 -0.964 -1.985 2.424 1.00 0.00 C ATOM 170 C SER A 29 -0.182 -3.291 2.303 1.00 0.00 C ATOM 171 O SER A 29 0.221 -3.876 3.308 1.00 0.00 O ATOM 172 CB SER A 29 -2.212 -2.201 3.283 1.00 0.00 C ATOM 173 OG SER A 29 -2.843 -0.970 3.583 1.00 0.00 O ATOM 0 H SER A 29 -2.206 -1.846 0.740 1.00 0.00 H new ATOM 0 HA SER A 29 -0.321 -1.247 2.904 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.910 -2.853 2.758 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.937 -2.707 4.208 1.00 0.00 H new ATOM 0 HG SER A 29 -3.670 -0.891 3.064 1.00 0.00 H new ATOM 179 N TYR A 30 0.030 -3.745 1.069 1.00 0.00 N ATOM 180 CA TYR A 30 0.770 -4.982 0.831 1.00 0.00 C ATOM 181 C TYR A 30 2.064 -4.709 0.067 1.00 0.00 C ATOM 182 O TYR A 30 2.811 -5.633 -0.259 1.00 0.00 O ATOM 183 CB TYR A 30 -0.098 -5.989 0.063 1.00 0.00 C ATOM 184 CG TYR A 30 -0.062 -5.820 -1.442 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.768 -4.801 -2.067 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.677 -6.689 -2.237 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.739 -4.651 -3.442 1.00 0.00 C ATOM 188 CE2 TYR A 30 0.713 -6.545 -3.610 1.00 0.00 C ATOM 189 CZ TYR A 30 0.003 -5.525 -4.208 1.00 0.00 C ATOM 190 OH TYR A 30 0.036 -5.379 -5.576 1.00 0.00 O ATOM 0 H TYR A 30 -0.298 -3.278 0.224 1.00 0.00 H new ATOM 0 HA TYR A 30 1.030 -5.409 1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.230 -6.998 0.312 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.129 -5.896 0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.349 -4.114 -1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.232 -7.490 -1.773 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.295 -3.854 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.294 -7.228 -4.212 1.00 0.00 H new ATOM 0 HH TYR A 30 0.605 -6.075 -5.966 1.00 0.00 H new ATOM 200 N LEU A 31 2.326 -3.436 -0.214 1.00 0.00 N ATOM 201 CA LEU A 31 3.529 -3.044 -0.940 1.00 0.00 C ATOM 202 C LEU A 31 4.695 -2.825 0.018 1.00 0.00 C ATOM 203 O LEU A 31 5.816 -2.543 -0.406 1.00 0.00 O ATOM 204 CB LEU A 31 3.271 -1.772 -1.751 1.00 0.00 C ATOM 205 CG LEU A 31 2.151 -1.879 -2.788 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.901 -0.530 -3.443 1.00 0.00 C ATOM 207 CD2 LEU A 31 2.492 -2.925 -3.839 1.00 0.00 C ATOM 0 H LEU A 31 1.721 -2.658 0.050 1.00 0.00 H new ATOM 0 HA LEU A 31 3.791 -3.853 -1.623 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.030 -0.963 -1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.192 -1.492 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 31 1.240 -2.190 -2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.101 -0.625 -4.178 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.611 0.195 -2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.811 -0.192 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.683 -2.986 -4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.416 -2.645 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.622 -3.895 -3.359 1.00 0.00 H new ATOM 219 N ASP A 32 4.421 -2.958 1.311 1.00 0.00 N ATOM 220 CA ASP A 32 5.444 -2.777 2.335 1.00 0.00 C ATOM 221 C ASP A 32 5.780 -4.104 3.007 1.00 0.00 C ATOM 222 O ASP A 32 6.505 -4.141 4.000 1.00 0.00 O ATOM 223 CB ASP A 32 4.972 -1.764 3.379 1.00 0.00 C ATOM 224 CG ASP A 32 4.790 -0.376 2.798 1.00 0.00 C ATOM 225 OD1 ASP A 32 3.685 -0.085 2.293 1.00 0.00 O ATOM 226 OD2 ASP A 32 5.752 0.419 2.847 1.00 0.00 O ATOM 0 H ASP A 32 3.497 -3.191 1.676 1.00 0.00 H new ATOM 0 HA ASP A 32 6.346 -2.398 1.854 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.029 -2.102 3.808 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.695 -1.722 4.193 1.00 0.00 H new