USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 hydrogens (28 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 6 DTR HN2 : A 6 DTR N : A 5 PHE C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 PHE C :(H bumps) USER MOD NoAdj-H: A 7 IAM HN2 : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -172:sc= 1.36 (180deg=1.23) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -138:sc= 1.68! USER MOD Single : A 10 LYS NZ :NH3+ -144:sc= -18.1! (180deg=-23.6!) USER MOD Single : A 11 SER OG : rot -54:sc= 0.319 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -5.769 -6.856 2.134 1.00 0.00 N ATOM 2 CA TYR A 1 -4.756 -7.548 1.359 1.00 0.00 C ATOM 3 C TYR A 1 -3.531 -6.656 1.135 1.00 0.00 C ATOM 4 O TYR A 1 -3.381 -5.627 1.793 1.00 0.00 O ATOM 5 CB TYR A 1 -5.397 -7.860 0.006 1.00 0.00 C ATOM 6 CG TYR A 1 -6.717 -7.125 -0.240 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.724 -5.758 -0.410 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.900 -7.834 -0.291 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.967 -5.067 -0.643 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.144 -7.145 -0.523 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.114 -5.795 -0.687 1.00 0.00 C ATOM 12 OH TYR A 1 -10.289 -5.143 -0.906 1.00 0.00 O ATOM 0 H1 TYR A 1 -6.527 -7.521 2.388 1.00 0.00 H new ATOM 0 H2 TYR A 1 -5.341 -6.472 3.001 1.00 0.00 H new ATOM 0 H3 TYR A 1 -6.166 -6.078 1.570 1.00 0.00 H new ATOM 0 HA TYR A 1 -4.423 -8.445 1.880 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.695 -7.600 -0.786 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.572 -8.934 -0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.798 -5.204 -0.369 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.893 -8.906 -0.157 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.987 -3.996 -0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -10.077 -7.687 -0.566 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.025 -5.790 -0.913 1.00 0.00 H new ATOM 24 N CYS A 2 -2.690 -7.083 0.204 1.00 0.00 N ATOM 25 CA CYS A 2 -1.485 -6.334 -0.114 1.00 0.00 C ATOM 26 C CYS A 2 -1.895 -4.924 -0.541 1.00 0.00 C ATOM 27 O CYS A 2 -2.759 -4.757 -1.401 1.00 0.00 O ATOM 28 CB CYS A 2 -0.651 -7.037 -1.188 1.00 0.00 C ATOM 29 SG CYS A 2 0.665 -8.131 -0.543 1.00 0.00 S ATOM 0 H CYS A 2 -2.819 -7.936 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.847 -6.273 0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.318 -7.626 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.195 -6.281 -1.827 1.00 0.00 H new ATOM 34 N LYS A 3 -1.255 -3.943 0.080 1.00 0.00 N ATOM 35 CA LYS A 3 -1.542 -2.552 -0.226 1.00 0.00 C ATOM 36 C LYS A 3 -0.306 -1.702 0.076 1.00 0.00 C ATOM 37 O LYS A 3 0.264 -1.794 1.164 1.00 0.00 O ATOM 38 CB LYS A 3 -2.801 -2.090 0.510 1.00 0.00 C ATOM 39 CG LYS A 3 -2.686 -2.351 2.013 1.00 0.00 C ATOM 40 CD LYS A 3 -3.865 -1.734 2.769 1.00 0.00 C ATOM 41 CE LYS A 3 -4.441 -2.721 3.787 1.00 0.00 C ATOM 42 NZ LYS A 3 -5.014 -1.998 4.941 1.00 0.00 N ATOM 0 H LYS A 3 -0.539 -4.084 0.793 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.760 -2.433 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.960 -1.026 0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.671 -2.612 0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.653 -3.425 2.198 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.751 -1.934 2.388 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.540 -0.828 3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.641 -1.441 2.062 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.210 -3.332 3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.659 -3.400 4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.400 -2.682 5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.271 -1.434 5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.774 -1.368 4.614 1.00 0.00 H new ATOM 55 N GLU A 4 0.072 -0.894 -0.903 1.00 0.00 N ATOM 56 CA GLU A 4 1.232 -0.030 -0.756 1.00 0.00 C ATOM 57 C GLU A 4 0.788 1.408 -0.476 1.00 0.00 C ATOM 58 O GLU A 4 1.573 2.343 -0.623 1.00 0.00 O ATOM 59 CB GLU A 4 2.143 -0.105 -2.012 1.00 0.00 C ATOM 60 CG GLU A 4 2.477 -1.527 -2.572 1.00 0.00 C ATOM 61 CD GLU A 4 3.759 -1.702 -3.388 1.00 0.00 C ATOM 62 OE1 GLU A 4 4.120 -2.783 -3.838 1.00 0.00 O ATOM 0 H GLU A 4 -0.404 -0.819 -1.802 1.00 0.00 H new ATOM 0 HA GLU A 4 1.819 -0.377 0.094 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.668 0.468 -2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.083 0.394 -1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.524 -2.214 -1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.641 -1.844 -3.195 1.00 0.00 H new ATOM 69 N PHE A 5 -0.469 1.538 -0.077 1.00 0.00 N ATOM 70 CA PHE A 5 -1.026 2.846 0.224 1.00 0.00 C ATOM 71 C PHE A 5 -0.630 3.870 -0.842 1.00 0.00 C ATOM 72 O PHE A 5 -0.382 3.510 -1.992 1.00 0.00 O ATOM 73 CB PHE A 5 -0.448 3.279 1.572 1.00 0.00 C ATOM 74 CG PHE A 5 -0.655 2.260 2.695 1.00 0.00 C ATOM 75 CD1 PHE A 5 -0.019 1.058 2.649 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.476 2.557 3.737 1.00 0.00 C ATOM 77 CE1 PHE A 5 -0.213 0.113 3.690 1.00 0.00 C ATOM 78 CE2 PHE A 5 -1.669 1.612 4.780 1.00 0.00 C ATOM 79 CZ PHE A 5 -1.034 0.410 4.734 1.00 0.00 C ATOM 0 H PHE A 5 -1.117 0.760 0.045 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.114 2.790 0.248 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.620 3.464 1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.905 4.224 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.633 0.823 1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.981 3.511 3.772 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.291 -0.842 3.654 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.320 1.848 5.609 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.181 -0.309 5.526 1.00 0.00 H new HETATM 89 N DTR A 6 -0.578 5.125 -0.421 1.00 0.00 N HETATM 90 CA DTR A 6 -0.216 6.204 -1.325 1.00 0.00 C HETATM 91 CB DTR A 6 -1.166 6.103 -2.521 1.00 0.00 C HETATM 92 CG DTR A 6 -2.493 5.411 -2.204 1.00 0.00 C HETATM 93 CD1 DTR A 6 -3.439 5.798 -1.338 1.00 0.00 C HETATM 94 NE1 DTR A 6 -4.503 4.918 -1.320 1.00 0.00 N HETATM 95 CE2 DTR A 6 -4.218 3.908 -2.232 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -4.978 2.783 -2.579 1.00 0.00 C HETATM 97 CH2 DTR A 6 -4.427 1.931 -3.541 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -3.187 2.229 -4.094 1.00 0.00 C HETATM 99 CE3 DTR A 6 -2.413 3.346 -3.758 1.00 0.00 C HETATM 100 CD2 DTR A 6 -2.989 4.187 -2.789 1.00 0.00 C HETATM 101 C DTR A 6 1.254 6.023 -1.710 1.00 0.00 C HETATM 102 O DTR A 6 2.106 6.811 -1.306 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -2.789 1.544 -4.843 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -5.948 2.583 -2.123 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -4.967 1.038 -3.856 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -1.442 3.548 -4.211 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -5.342 4.995 -0.745 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -3.377 6.696 -0.724 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -1.371 7.106 -2.895 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -0.667 5.560 -3.323 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.313 7.196 -0.885 1.00 0.00 H new HETATM 113 N IAM A 7 1.504 4.980 -2.487 1.00 0.00 N HETATM 114 CA IAM A 7 2.856 4.684 -2.931 1.00 0.00 C HETATM 115 CB IAM A 7 3.179 5.667 -4.059 1.00 0.00 C HETATM 116 CG IAM A 7 2.707 5.209 -5.439 1.00 0.00 C HETATM 117 CD1 IAM A 7 1.437 4.748 -5.605 1.00 0.00 C HETATM 118 CE1 IAM A 7 0.997 4.323 -6.886 1.00 0.00 C HETATM 119 CZ IAM A 7 1.846 4.374 -7.948 1.00 0.00 C HETATM 120 CE2 IAM A 7 3.115 4.835 -7.783 1.00 0.00 C HETATM 121 CD2 IAM A 7 3.555 5.261 -6.501 1.00 0.00 C HETATM 122 CT IAM A 7 1.370 3.914 -9.337 1.00 0.00 C HETATM 123 NH IAM A 7 0.214 4.737 -9.756 1.00 0.00 N HETATM 124 CI IAM A 7 0.148 6.167 -9.381 1.00 0.00 C HETATM 125 CK1 IAM A 7 -1.014 6.387 -8.395 1.00 0.00 C HETATM 126 CK2 IAM A 7 -0.079 7.018 -10.642 1.00 0.00 C HETATM 127 C IAM A 7 3.861 4.881 -1.795 1.00 0.00 C HETATM 128 O IAM A 7 4.882 5.543 -1.972 1.00 0.00 O HETATM 0 HK23 IAM A 7 0.745 6.863 -11.339 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -1.015 6.723 -11.116 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -0.128 8.071 -10.366 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.952 6.092 -8.866 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -0.852 5.785 -7.501 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.062 7.440 -8.119 1.00 0.00 H new HETATM 0 HT2 IAM A 7 2.179 4.008 -10.061 1.00 0.00 H new HETATM 0 HT1 IAM A 7 1.090 2.861 -9.308 1.00 0.00 H new HETATM 0 HI IAM A 7 1.085 6.462 -8.908 1.00 0.00 H new HETATM 0 HH IAM A 7 -0.538 4.318 -10.304 1.00 0.00 H new HETATM 0 HE2 IAM A 7 3.794 4.878 -8.634 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -0.021 3.956 -7.019 1.00 0.00 H new HETATM 0 HD2 IAM A 7 4.572 5.630 -6.369 1.00 0.00 H new HETATM 0 HD1 IAM A 7 0.757 4.705 -4.754 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.720 6.629 -3.831 1.00 0.00 H new HETATM 0 HB IAM A 7 4.257 5.827 -4.090 1.00 0.00 H new HETATM 0 HA IAM A 7 2.922 3.648 -3.262 1.00 0.00 H new ATOM 147 N THR A 8 3.539 4.292 -0.653 1.00 0.00 N ATOM 148 CA THR A 8 4.400 4.394 0.513 1.00 0.00 C ATOM 149 C THR A 8 4.653 3.009 1.110 1.00 0.00 C ATOM 150 O THR A 8 4.837 2.036 0.378 1.00 0.00 O ATOM 151 CB THR A 8 3.752 5.371 1.495 1.00 0.00 C ATOM 152 OG1 THR A 8 4.678 5.440 2.577 1.00 0.00 O ATOM 153 CG2 THR A 8 2.479 4.807 2.129 1.00 0.00 C ATOM 0 H THR A 8 2.692 3.742 -0.510 1.00 0.00 H new ATOM 0 HA THR A 8 5.383 4.783 0.247 1.00 0.00 H new ATOM 0 HB THR A 8 3.518 6.302 0.979 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.190 5.433 3.427 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.060 5.541 2.817 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.752 4.584 1.348 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.718 3.893 2.674 1.00 0.00 H new ATOM 161 N PHE A 9 4.656 2.961 2.433 1.00 0.00 N ATOM 162 CA PHE A 9 4.883 1.711 3.138 1.00 0.00 C ATOM 163 C PHE A 9 3.867 0.650 2.714 1.00 0.00 C ATOM 164 O PHE A 9 2.753 0.979 2.307 1.00 0.00 O ATOM 165 CB PHE A 9 4.708 2.001 4.630 1.00 0.00 C ATOM 166 CG PHE A 9 3.561 2.962 4.947 1.00 0.00 C ATOM 167 CD1 PHE A 9 2.281 2.502 4.987 1.00 0.00 C ATOM 168 CD2 PHE A 9 3.821 4.274 5.191 1.00 0.00 C ATOM 169 CE1 PHE A 9 1.215 3.394 5.282 1.00 0.00 C ATOM 170 CE2 PHE A 9 2.756 5.166 5.486 1.00 0.00 C ATOM 171 CZ PHE A 9 1.476 4.707 5.526 1.00 0.00 C ATOM 0 H PHE A 9 4.505 3.769 3.037 1.00 0.00 H new ATOM 0 HA PHE A 9 5.879 1.332 2.911 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.536 1.061 5.155 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.636 2.419 5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.075 1.459 4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.837 4.638 5.160 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.199 3.030 5.313 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.962 6.208 5.679 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.666 5.385 5.752 1.00 0.00 H new ATOM 181 N LYS A 10 4.286 -0.602 2.823 1.00 0.00 N ATOM 182 CA LYS A 10 3.427 -1.715 2.455 1.00 0.00 C ATOM 183 C LYS A 10 2.846 -2.344 3.723 1.00 0.00 C ATOM 184 O LYS A 10 3.500 -2.372 4.764 1.00 0.00 O ATOM 185 CB LYS A 10 4.183 -2.704 1.567 1.00 0.00 C ATOM 186 CG LYS A 10 4.219 -2.224 0.115 1.00 0.00 C ATOM 187 CD LYS A 10 5.620 -1.740 -0.266 1.00 0.00 C ATOM 188 CE LYS A 10 6.009 -2.236 -1.661 1.00 0.00 C ATOM 189 NZ LYS A 10 5.455 -1.341 -2.702 1.00 0.00 N ATOM 0 H LYS A 10 5.210 -0.871 3.161 1.00 0.00 H new ATOM 0 HA LYS A 10 2.585 -1.367 1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.201 -2.826 1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.705 -3.682 1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.917 -3.035 -0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.501 -1.416 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.652 -0.651 -0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.344 -2.097 0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.095 -2.278 -1.749 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.638 -3.250 -1.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.172 -1.904 -3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.626 -0.840 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.178 -0.649 -2.985 1.00 0.00 H new ATOM 201 N SER A 11 1.620 -2.834 3.594 1.00 0.00 N ATOM 202 CA SER A 11 0.944 -3.462 4.717 1.00 0.00 C ATOM 203 C SER A 11 0.305 -4.779 4.272 1.00 0.00 C ATOM 204 O SER A 11 -0.893 -4.985 4.458 1.00 0.00 O ATOM 205 CB SER A 11 -0.104 -2.496 5.324 1.00 0.00 C ATOM 206 OG SER A 11 -0.777 -3.047 6.460 1.00 0.00 O ATOM 0 H SER A 11 1.079 -2.808 2.730 1.00 0.00 H new ATOM 0 HA SER A 11 1.673 -3.688 5.495 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.390 -1.569 5.615 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.839 -2.240 4.561 1.00 0.00 H new ATOM 0 HG SER A 11 -1.169 -3.912 6.220 1.00 0.00 H new ATOM 212 N CYS A 12 1.133 -5.635 3.691 1.00 0.00 N ATOM 213 CA CYS A 12 0.663 -6.926 3.218 1.00 0.00 C ATOM 214 C CYS A 12 0.340 -7.795 4.436 1.00 0.00 C ATOM 215 O CYS A 12 -0.449 -7.326 5.384 1.00 0.00 O ATOM 216 CB CYS A 12 1.685 -7.595 2.295 1.00 0.00 C ATOM 217 SG CYS A 12 1.764 -6.895 0.606 1.00 0.00 S ATOM 0 H CYS A 12 2.126 -5.460 3.537 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.238 -6.792 2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.672 -7.518 2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.449 -8.657 2.223 1.00 0.00 H new TER 222 CYS A 12