USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=7 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 -80:sc= 1.24 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.48 X(o=0.76,f=1.2) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= -0.0105 (180deg=-0.121) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.22 F(o=-5.4!,f=-1.2) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.121 F(o=-1.6!,f=-0.12) USER MOD Single : A 28 GLN :FLIP amide:sc= -1.38 F(o=-2.5!,f=-1.4) USER MOD Single : A 29 SER OG : rot 96:sc=0.000725 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -16.319 4.061 -0.067 1.00 0.00 N ATOM 8 CA LYS A 19 -16.033 2.790 -0.725 1.00 0.00 C ATOM 9 C LYS A 19 -14.757 2.884 -1.554 1.00 0.00 C ATOM 10 O LYS A 19 -13.996 1.923 -1.649 1.00 0.00 O ATOM 11 CB LYS A 19 -17.207 2.371 -1.615 1.00 0.00 C ATOM 12 CG LYS A 19 -17.513 3.356 -2.730 1.00 0.00 C ATOM 13 CD LYS A 19 -18.605 2.835 -3.650 1.00 0.00 C ATOM 14 CE LYS A 19 -18.859 3.785 -4.810 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.323 5.122 -4.343 1.00 0.00 N ATOM 0 HA LYS A 19 -15.889 2.035 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.989 1.397 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.096 2.250 -0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.822 4.309 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.608 3.545 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.320 1.856 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.525 2.698 -3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.944 3.901 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.607 3.353 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.646 5.682 -5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -20.109 5.002 -3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.539 5.617 -3.872 1.00 0.00 H new ATOM 29 N ALA A 20 -14.529 4.049 -2.150 1.00 0.00 N ATOM 30 CA ALA A 20 -13.345 4.267 -2.971 1.00 0.00 C ATOM 31 C ALA A 20 -12.142 4.634 -2.110 1.00 0.00 C ATOM 32 O ALA A 20 -11.026 4.769 -2.612 1.00 0.00 O ATOM 33 CB ALA A 20 -13.610 5.353 -4.003 1.00 0.00 C ATOM 0 H ALA A 20 -15.148 4.856 -2.080 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.117 3.337 -3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.717 5.505 -4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -14.437 5.051 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.866 6.283 -3.495 1.00 0.00 H new ATOM 39 N ALA A 21 -12.376 4.794 -0.811 1.00 0.00 N ATOM 40 CA ALA A 21 -11.310 5.146 0.120 1.00 0.00 C ATOM 41 C ALA A 21 -11.318 4.232 1.341 1.00 0.00 C ATOM 42 O ALA A 21 -10.590 4.465 2.306 1.00 0.00 O ATOM 43 CB ALA A 21 -11.444 6.600 0.548 1.00 0.00 C ATOM 0 H ALA A 21 -13.294 4.685 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.357 5.013 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.642 6.850 1.243 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -11.379 7.245 -0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.407 6.748 1.037 1.00 0.00 H new ATOM 49 N VAL A 22 -12.145 3.193 1.292 1.00 0.00 N ATOM 50 CA VAL A 22 -12.247 2.245 2.395 1.00 0.00 C ATOM 51 C VAL A 22 -11.841 0.843 1.949 1.00 0.00 C ATOM 52 O VAL A 22 -11.501 -0.007 2.772 1.00 0.00 O ATOM 53 CB VAL A 22 -13.679 2.202 2.965 1.00 0.00 C ATOM 54 CG1 VAL A 22 -13.727 1.369 4.236 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.189 3.612 3.226 1.00 0.00 C ATOM 0 H VAL A 22 -12.754 2.986 0.500 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.566 2.585 3.175 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.329 1.732 2.227 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.746 1.352 4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.405 0.351 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.064 1.806 4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.201 3.564 3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.536 4.108 3.944 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.196 4.175 2.293 1.00 0.00 H new ATOM 65 N SER A 23 -11.873 0.609 0.640 1.00 0.00 N ATOM 66 CA SER A 23 -11.506 -0.691 0.088 1.00 0.00 C ATOM 67 C SER A 23 -10.314 -0.569 -0.856 1.00 0.00 C ATOM 68 O SER A 23 -9.943 -1.531 -1.527 1.00 0.00 O ATOM 69 CB SER A 23 -12.693 -1.307 -0.656 1.00 0.00 C ATOM 70 OG SER A 23 -13.056 -0.520 -1.777 1.00 0.00 O ATOM 0 H SER A 23 -12.149 1.301 -0.057 1.00 0.00 H new ATOM 0 HA SER A 23 -11.225 -1.340 0.918 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.438 -2.315 -0.983 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.543 -1.397 0.020 1.00 0.00 H new ATOM 0 HG SER A 23 -13.594 0.243 -1.480 1.00 0.00 H new ATOM 76 N HIS A 24 -9.718 0.617 -0.900 1.00 0.00 N ATOM 77 CA HIS A 24 -8.572 0.865 -1.768 1.00 0.00 C ATOM 78 C HIS A 24 -7.313 1.169 -0.958 1.00 0.00 C ATOM 79 O HIS A 24 -6.318 1.646 -1.504 1.00 0.00 O ATOM 80 CB HIS A 24 -8.873 2.027 -2.719 1.00 0.00 C ATOM 81 CG HIS A 24 -9.810 1.673 -3.834 1.00 0.00 C ATOM 82 ND1 HIS A 24 -9.983 2.445 -4.962 1.00 0.00 N ATOM 83 CD2 HIS A 24 -10.638 0.606 -3.984 1.00 0.00 C ATOM 84 CE1 HIS A 24 -10.888 1.839 -5.743 1.00 0.00 C ATOM 85 NE2 HIS A 24 -11.315 0.718 -5.195 1.00 0.00 N ATOM 0 H HIS A 24 -10.009 1.422 -0.345 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.391 -0.040 -2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.300 2.851 -2.147 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.936 2.387 -3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.753 -0.201 -3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.224 2.219 -6.697 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.000 0.067 -5.579 1.00 0.00 H new ATOM 93 N TRP A 25 -7.357 0.890 0.343 1.00 0.00 N ATOM 94 CA TRP A 25 -6.210 1.140 1.212 1.00 0.00 C ATOM 95 C TRP A 25 -5.402 -0.130 1.450 1.00 0.00 C ATOM 96 O TRP A 25 -4.325 -0.090 2.046 1.00 0.00 O ATOM 97 CB TRP A 25 -6.653 1.738 2.551 1.00 0.00 C ATOM 98 CG TRP A 25 -7.688 0.935 3.287 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.136 -0.325 2.997 1.00 0.00 C ATOM 100 CD2 TRP A 25 -8.401 1.353 4.453 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.082 -0.710 3.914 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.264 0.303 4.818 1.00 0.00 C ATOM 103 CE3 TRP A 25 -8.392 2.518 5.222 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.107 0.384 5.923 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -9.229 2.598 6.318 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.078 1.537 6.659 1.00 0.00 C ATOM 0 H TRP A 25 -8.169 0.493 0.816 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.571 1.861 0.701 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.777 1.850 3.191 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.048 2.738 2.373 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.795 -0.928 2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -9.570 -1.605 3.921 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.743 3.342 4.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.760 -0.434 6.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -9.229 3.493 6.922 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -10.723 1.631 7.520 1.00 0.00 H new ATOM 117 N GLN A 26 -5.927 -1.257 0.989 1.00 0.00 N ATOM 118 CA GLN A 26 -5.244 -2.533 1.146 1.00 0.00 C ATOM 119 C GLN A 26 -4.469 -2.877 -0.120 1.00 0.00 C ATOM 120 O GLN A 26 -3.545 -3.689 -0.098 1.00 0.00 O ATOM 121 CB GLN A 26 -6.245 -3.643 1.482 1.00 0.00 C ATOM 122 CG GLN A 26 -7.536 -3.582 0.680 1.00 0.00 C ATOM 123 CD GLN A 26 -7.340 -3.890 -0.794 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.311 -4.667 -1.110 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -8.103 -3.427 -1.643 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.823 -1.313 0.504 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.539 -2.448 1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.770 -4.609 1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.487 -3.590 2.543 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.251 -4.289 1.100 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.973 -2.589 0.782 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.883 -2.834 -1.359 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.955 -3.637 -2.630 1.00 0.00 H new ATOM 134 N GLN A 27 -4.858 -2.243 -1.222 1.00 0.00 N ATOM 135 CA GLN A 27 -4.207 -2.460 -2.506 1.00 0.00 C ATOM 136 C GLN A 27 -2.935 -1.625 -2.598 1.00 0.00 C ATOM 137 O GLN A 27 -2.372 -1.439 -3.676 1.00 0.00 O ATOM 138 CB GLN A 27 -5.160 -2.092 -3.645 1.00 0.00 C ATOM 139 CG GLN A 27 -5.538 -0.619 -3.666 1.00 0.00 C ATOM 140 CD GLN A 27 -6.724 -0.329 -4.567 1.00 0.00 C ATOM 141 OE1 GLN A 27 -7.665 -1.264 -4.628 1.00 0.00 O flip ATOM 142 NE2 GLN A 27 -6.799 0.730 -5.190 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.625 -1.572 -1.249 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.942 -3.514 -2.593 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.696 -2.354 -4.596 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.067 -2.691 -3.558 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.770 -0.294 -2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.682 -0.034 -4.001 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.052 1.421 -5.114 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.608 0.917 -5.783 1.00 0.00 H new ATOM 151 N GLN A 28 -2.491 -1.129 -1.447 1.00 0.00 N ATOM 152 CA GLN A 28 -1.296 -0.303 -1.368 1.00 0.00 C ATOM 153 C GLN A 28 -0.391 -0.779 -0.236 1.00 0.00 C ATOM 154 O GLN A 28 0.834 -0.671 -0.316 1.00 0.00 O ATOM 155 CB GLN A 28 -1.694 1.153 -1.129 1.00 0.00 C ATOM 156 CG GLN A 28 -2.525 1.342 0.130 1.00 0.00 C ATOM 157 CD GLN A 28 -2.892 2.791 0.388 1.00 0.00 C ATOM 158 OE1 GLN A 28 -4.061 3.201 -0.090 1.00 0.00 O flip ATOM 159 NE2 GLN A 28 -2.138 3.531 1.020 1.00 0.00 N flip ATOM 0 H GLN A 28 -2.948 -1.288 -0.549 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.752 -0.384 -2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.794 1.763 -1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.258 1.515 -1.988 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.437 0.751 0.048 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.971 0.956 0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.248 3.175 1.369 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.403 4.500 1.194 1.00 0.00 H new ATOM 168 N SER A 29 -1.008 -1.305 0.816 1.00 0.00 N ATOM 169 CA SER A 29 -0.275 -1.790 1.979 1.00 0.00 C ATOM 170 C SER A 29 0.182 -3.235 1.792 1.00 0.00 C ATOM 171 O SER A 29 0.643 -3.873 2.738 1.00 0.00 O ATOM 172 CB SER A 29 -1.145 -1.672 3.231 1.00 0.00 C ATOM 173 OG SER A 29 -1.374 -0.314 3.566 1.00 0.00 O ATOM 0 H SER A 29 -2.020 -1.407 0.887 1.00 0.00 H new ATOM 0 HA SER A 29 0.615 -1.172 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.098 -2.175 3.064 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.659 -2.179 4.065 1.00 0.00 H new ATOM 0 HG SER A 29 -2.235 -0.026 3.196 1.00 0.00 H new ATOM 179 N TYR A 30 0.056 -3.746 0.569 1.00 0.00 N ATOM 180 CA TYR A 30 0.471 -5.113 0.274 1.00 0.00 C ATOM 181 C TYR A 30 1.629 -5.119 -0.718 1.00 0.00 C ATOM 182 O TYR A 30 2.231 -6.159 -0.983 1.00 0.00 O ATOM 183 CB TYR A 30 -0.705 -5.931 -0.276 1.00 0.00 C ATOM 184 CG TYR A 30 -0.895 -5.805 -1.773 1.00 0.00 C ATOM 185 CD1 TYR A 30 -1.516 -4.692 -2.324 1.00 0.00 C ATOM 186 CD2 TYR A 30 -0.450 -6.801 -2.634 1.00 0.00 C ATOM 187 CE1 TYR A 30 -1.691 -4.574 -3.690 1.00 0.00 C ATOM 188 CE2 TYR A 30 -0.619 -6.691 -4.002 1.00 0.00 C ATOM 189 CZ TYR A 30 -1.240 -5.576 -4.525 1.00 0.00 C ATOM 190 OH TYR A 30 -1.410 -5.462 -5.886 1.00 0.00 O ATOM 0 H TYR A 30 -0.327 -3.237 -0.228 1.00 0.00 H new ATOM 0 HA TYR A 30 0.807 -5.574 1.203 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.552 -6.981 -0.026 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.620 -5.614 0.224 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.868 -3.905 -1.674 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.036 -7.676 -2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -2.178 -3.702 -4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.267 -7.474 -4.657 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.036 -6.252 -6.330 1.00 0.00 H new ATOM 200 N LEU A 31 1.933 -3.946 -1.266 1.00 0.00 N ATOM 201 CA LEU A 31 3.021 -3.805 -2.228 1.00 0.00 C ATOM 202 C LEU A 31 4.369 -3.928 -1.531 1.00 0.00 C ATOM 203 O LEU A 31 5.409 -4.045 -2.180 1.00 0.00 O ATOM 204 CB LEU A 31 2.927 -2.456 -2.947 1.00 0.00 C ATOM 205 CG LEU A 31 1.614 -2.204 -3.691 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.584 -0.790 -4.251 1.00 0.00 C ATOM 207 CD2 LEU A 31 1.427 -3.222 -4.806 1.00 0.00 C ATOM 0 H LEU A 31 1.440 -3.077 -1.059 1.00 0.00 H new ATOM 0 HA LEU A 31 2.932 -4.604 -2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.069 -1.661 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.749 -2.384 -3.659 1.00 0.00 H new ATOM 0 HG LEU A 31 0.791 -2.314 -2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.643 -0.627 -4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.672 -0.073 -3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.415 -0.655 -4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.488 -3.026 -5.323 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.254 -3.144 -5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.405 -4.226 -4.382 1.00 0.00 H new ATOM 219 N ASP A 32 4.340 -3.898 -0.205 1.00 0.00 N ATOM 220 CA ASP A 32 5.554 -4.007 0.592 1.00 0.00 C ATOM 221 C ASP A 32 6.084 -5.438 0.575 1.00 0.00 C ATOM 222 O ASP A 32 7.077 -5.731 -0.089 1.00 0.00 O ATOM 223 CB ASP A 32 5.284 -3.567 2.032 1.00 0.00 C ATOM 224 CG ASP A 32 6.527 -3.624 2.898 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.861 -4.725 3.385 1.00 0.00 O ATOM 226 OD2 ASP A 32 7.169 -2.569 3.087 1.00 0.00 O ATOM 0 H ASP A 32 3.485 -3.799 0.343 1.00 0.00 H new ATOM 0 HA ASP A 32 6.309 -3.352 0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.892 -2.550 2.031 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.513 -4.205 2.465 1.00 0.00 H new