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+ 163:sc= 1.22 (180deg=0.635) 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 180:sc= 0.389 USER MOD Single : A 10 LYS NZ :NH3+ -145:sc= -18.9! (180deg=-24.1!) USER MOD Single : A 11 SER OG : rot -54:sc= 0.81 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.010 -9.300 0.503 1.00 0.00 N ATOM 2 CA TYR A 1 -3.888 -8.239 -0.482 1.00 0.00 C ATOM 3 C TYR A 1 -2.588 -7.457 -0.289 1.00 0.00 C ATOM 4 O TYR A 1 -1.692 -7.904 0.426 1.00 0.00 O ATOM 5 CB TYR A 1 -5.074 -7.301 -0.242 1.00 0.00 C ATOM 6 CG TYR A 1 -5.798 -7.539 1.085 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.688 -8.585 1.207 1.00 0.00 C ATOM 8 CD2 TYR A 1 -5.559 -6.707 2.158 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.369 -8.810 2.455 1.00 0.00 C ATOM 10 CE2 TYR A 1 -6.240 -6.930 3.408 1.00 0.00 C ATOM 11 CZ TYR A 1 -7.111 -7.972 3.495 1.00 0.00 C ATOM 12 OH TYR A 1 -7.755 -8.183 4.675 1.00 0.00 O ATOM 0 H1 TYR A 1 -4.998 -9.623 0.544 1.00 0.00 H new ATOM 0 H2 TYR A 1 -3.396 -10.095 0.234 1.00 0.00 H new ATOM 0 H3 TYR A 1 -3.724 -8.942 1.436 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.879 -8.652 -1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.720 -6.270 -0.271 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.787 -7.417 -1.059 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.874 -9.236 0.366 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.861 -5.888 2.062 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.069 -9.625 2.563 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -6.063 -6.285 4.256 1.00 0.00 H new ATOM 0 HH TYR A 1 -7.472 -7.509 5.327 1.00 0.00 H new ATOM 24 N CYS A 2 -2.526 -6.303 -0.936 1.00 0.00 N ATOM 25 CA CYS A 2 -1.350 -5.453 -0.842 1.00 0.00 C ATOM 26 C CYS A 2 -1.803 -3.994 -0.914 1.00 0.00 C ATOM 27 O CYS A 2 -2.431 -3.583 -1.889 1.00 0.00 O ATOM 28 CB CYS A 2 -0.325 -5.789 -1.928 1.00 0.00 C ATOM 29 SG CYS A 2 1.105 -6.778 -1.356 1.00 0.00 S ATOM 0 H CYS A 2 -3.271 -5.936 -1.528 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.846 -5.627 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.829 -6.333 -2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.044 -4.859 -2.359 1.00 0.00 H new ATOM 34 N LYS A 3 -1.469 -3.253 0.131 1.00 0.00 N ATOM 35 CA LYS A 3 -1.833 -1.848 0.200 1.00 0.00 C ATOM 36 C LYS A 3 -0.571 -1.006 0.393 1.00 0.00 C ATOM 37 O LYS A 3 -0.087 -0.854 1.513 1.00 0.00 O ATOM 38 CB LYS A 3 -2.895 -1.622 1.278 1.00 0.00 C ATOM 39 CG LYS A 3 -4.020 -2.652 1.166 1.00 0.00 C ATOM 40 CD LYS A 3 -5.389 -1.989 1.321 1.00 0.00 C ATOM 41 CE LYS A 3 -5.735 -1.783 2.798 1.00 0.00 C ATOM 42 NZ LYS A 3 -6.631 -0.619 2.962 1.00 0.00 N ATOM 0 H LYS A 3 -0.950 -3.599 0.938 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.289 -1.527 -0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.436 -1.686 2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.307 -0.617 1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.963 -3.154 0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.894 -3.418 1.932 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.392 -1.028 0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.152 -2.607 0.848 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.216 -2.678 3.193 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.822 -1.631 3.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.856 -0.493 3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.159 0.236 2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.509 -0.779 2.429 1.00 0.00 H new ATOM 55 N GLU A 4 -0.074 -0.480 -0.717 1.00 0.00 N ATOM 56 CA GLU A 4 1.125 0.343 -0.685 1.00 0.00 C ATOM 57 C GLU A 4 0.750 1.820 -0.530 1.00 0.00 C ATOM 58 O GLU A 4 1.577 2.699 -0.759 1.00 0.00 O ATOM 59 CB GLU A 4 1.989 0.110 -1.955 1.00 0.00 C ATOM 60 CG GLU A 4 2.216 -1.371 -2.406 1.00 0.00 C ATOM 61 CD GLU A 4 3.547 -1.732 -3.069 1.00 0.00 C ATOM 62 OE1 GLU A 4 3.826 -2.869 -3.426 1.00 0.00 O ATOM 0 H GLU A 4 -0.479 -0.607 -1.644 1.00 0.00 H new ATOM 0 HA GLU A 4 1.724 0.053 0.178 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.525 0.647 -2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.965 0.565 -1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.098 -2.007 -1.529 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.417 -1.633 -3.100 1.00 0.00 H new ATOM 69 N PHE A 5 -0.498 2.042 -0.144 1.00 0.00 N ATOM 70 CA PHE A 5 -0.993 3.396 0.044 1.00 0.00 C ATOM 71 C PHE A 5 -0.414 4.342 -1.012 1.00 0.00 C ATOM 72 O PHE A 5 0.007 3.902 -2.080 1.00 0.00 O ATOM 73 CB PHE A 5 -0.529 3.853 1.428 1.00 0.00 C ATOM 74 CG PHE A 5 -0.808 2.842 2.543 1.00 0.00 C ATOM 75 CD1 PHE A 5 -0.118 1.671 2.588 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.747 3.116 3.489 1.00 0.00 C ATOM 77 CE1 PHE A 5 -0.378 0.733 3.621 1.00 0.00 C ATOM 78 CE2 PHE A 5 -2.007 2.179 4.523 1.00 0.00 C ATOM 79 CZ PHE A 5 -1.316 1.007 4.568 1.00 0.00 C ATOM 0 H PHE A 5 -1.181 1.308 0.044 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.079 3.412 -0.047 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.542 4.054 1.393 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.022 4.794 1.673 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.628 1.455 1.838 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.294 4.046 3.453 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.168 -0.198 3.655 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.753 2.396 5.274 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.512 0.294 5.355 1.00 0.00 H new HETATM 89 N DTR A 6 -0.414 5.623 -0.675 1.00 0.00 N HETATM 90 CA DTR A 6 0.105 6.633 -1.581 1.00 0.00 C HETATM 91 CB DTR A 6 -0.767 6.576 -2.837 1.00 0.00 C HETATM 92 CG DTR A 6 -2.152 7.203 -2.663 1.00 0.00 C HETATM 93 CD1 DTR A 6 -2.506 8.207 -1.849 1.00 0.00 C HETATM 94 NE1 DTR A 6 -3.850 8.503 -1.965 1.00 0.00 N HETATM 95 CE2 DTR A 6 -4.385 7.635 -2.910 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -5.702 7.534 -3.379 1.00 0.00 C HETATM 97 CH2 DTR A 6 -5.945 6.551 -4.344 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -4.901 5.742 -4.781 1.00 0.00 C HETATM 99 CE3 DTR A 6 -3.580 5.830 -4.323 1.00 0.00 C HETATM 100 CD2 DTR A 6 -3.362 6.825 -3.355 1.00 0.00 C HETATM 101 C DTR A 6 1.575 6.312 -1.856 1.00 0.00 C HETATM 102 O DTR A 6 2.467 6.911 -1.258 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -5.127 4.986 -5.533 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -6.494 8.186 -3.012 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -6.947 6.420 -4.752 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -2.785 5.179 -4.688 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -4.356 9.225 -1.452 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -1.819 8.725 -1.179 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -0.249 7.085 -3.650 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -0.886 5.535 -3.137 1.00 0.00 H new HETATM 0 HA DTR A 6 0.069 7.644 -1.176 1.00 0.00 H new HETATM 113 N IAM A 7 1.781 5.369 -2.764 1.00 0.00 N HETATM 114 CA IAM A 7 3.127 4.960 -3.126 1.00 0.00 C HETATM 115 CB IAM A 7 3.586 5.885 -4.256 1.00 0.00 C HETATM 116 CG IAM A 7 3.114 5.450 -5.644 1.00 0.00 C HETATM 117 CD1 IAM A 7 2.001 6.012 -6.190 1.00 0.00 C HETATM 118 CE1 IAM A 7 1.561 5.610 -7.481 1.00 0.00 C HETATM 119 CZ IAM A 7 2.253 4.662 -8.168 1.00 0.00 C HETATM 120 CE2 IAM A 7 3.366 4.103 -7.624 1.00 0.00 C HETATM 121 CD2 IAM A 7 3.805 4.505 -6.334 1.00 0.00 C HETATM 122 CT IAM A 7 1.778 4.229 -9.566 1.00 0.00 C HETATM 123 NH IAM A 7 1.651 2.756 -9.605 1.00 0.00 N HETATM 124 CI IAM A 7 0.632 2.079 -8.772 1.00 0.00 C HETATM 125 CK1 IAM A 7 -0.754 2.680 -9.065 1.00 0.00 C HETATM 126 CK2 IAM A 7 0.974 2.276 -7.285 1.00 0.00 C HETATM 127 C IAM A 7 4.084 5.109 -1.942 1.00 0.00 C HETATM 128 O IAM A 7 5.133 5.741 -2.062 1.00 0.00 O HETATM 0 HK23 IAM A 7 1.955 1.849 -7.078 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.985 3.341 -7.052 1.00 0.00 H new HETATM 0 HK21 IAM A 7 0.224 1.778 -6.670 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.745 3.745 -8.833 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -0.996 2.540 -10.119 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.504 2.181 -8.451 1.00 0.00 H new HETATM 0 HT2 IAM A 7 0.820 4.694 -9.797 1.00 0.00 H new HETATM 0 HT1 IAM A 7 2.486 4.565 -10.323 1.00 0.00 H new HETATM 0 HI IAM A 7 0.621 1.014 -9.005 1.00 0.00 H new HETATM 0 HH IAM A 7 2.266 2.207 -10.206 1.00 0.00 H new HETATM 0 HE2 IAM A 7 3.922 3.346 -8.177 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.671 6.061 -7.919 1.00 0.00 H new HETATM 0 HD2 IAM A 7 4.697 4.055 -5.897 1.00 0.00 H new HETATM 0 HD1 IAM A 7 1.447 6.771 -5.637 1.00 0.00 H new HETATM 0 HB1 IAM A 7 3.221 6.893 -4.058 1.00 0.00 H new HETATM 0 HB IAM A 7 4.675 5.934 -4.252 1.00 0.00 H new HETATM 0 HA IAM A 7 3.128 3.913 -3.429 1.00 0.00 H new ATOM 147 N THR A 8 3.687 4.518 -0.823 1.00 0.00 N ATOM 148 CA THR A 8 4.496 4.578 0.383 1.00 0.00 C ATOM 149 C THR A 8 4.527 3.213 1.071 1.00 0.00 C ATOM 150 O THR A 8 4.640 2.182 0.409 1.00 0.00 O ATOM 151 CB THR A 8 3.939 5.693 1.272 1.00 0.00 C ATOM 152 OG1 THR A 8 4.852 5.754 2.364 1.00 0.00 O ATOM 153 CG2 THR A 8 2.607 5.315 1.919 1.00 0.00 C ATOM 0 H THR A 8 2.816 3.996 -0.727 1.00 0.00 H new ATOM 0 HA THR A 8 5.534 4.815 0.151 1.00 0.00 H new ATOM 0 HB THR A 8 3.810 6.599 0.680 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.568 6.453 2.989 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.256 6.140 2.539 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.871 5.106 1.142 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.742 4.428 2.538 1.00 0.00 H new ATOM 161 N PHE A 9 4.424 3.249 2.392 1.00 0.00 N ATOM 162 CA PHE A 9 4.440 2.027 3.177 1.00 0.00 C ATOM 163 C PHE A 9 3.561 0.951 2.537 1.00 0.00 C ATOM 164 O PHE A 9 2.804 1.235 1.609 1.00 0.00 O ATOM 165 CB PHE A 9 3.877 2.375 4.556 1.00 0.00 C ATOM 166 CG PHE A 9 3.649 1.161 5.461 1.00 0.00 C ATOM 167 CD1 PHE A 9 4.709 0.416 5.877 1.00 0.00 C ATOM 168 CD2 PHE A 9 2.388 0.829 5.849 1.00 0.00 C ATOM 169 CE1 PHE A 9 4.499 -0.709 6.716 1.00 0.00 C ATOM 170 CE2 PHE A 9 2.179 -0.297 6.689 1.00 0.00 C ATOM 171 CZ PHE A 9 3.239 -1.042 7.103 1.00 0.00 C ATOM 0 H PHE A 9 4.329 4.105 2.938 1.00 0.00 H new ATOM 0 HA PHE A 9 5.456 1.638 3.238 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.561 3.062 5.053 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.932 2.903 4.428 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.710 0.681 5.569 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.547 1.421 5.519 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.340 -1.300 7.047 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.179 -0.562 6.999 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.079 -1.899 7.740 1.00 0.00 H new ATOM 181 N LYS A 10 3.688 -0.260 3.057 1.00 0.00 N ATOM 182 CA LYS A 10 2.915 -1.379 2.548 1.00 0.00 C ATOM 183 C LYS A 10 2.130 -2.017 3.696 1.00 0.00 C ATOM 184 O LYS A 10 2.572 -1.991 4.843 1.00 0.00 O ATOM 185 CB LYS A 10 3.819 -2.361 1.801 1.00 0.00 C ATOM 186 CG LYS A 10 3.944 -1.979 0.324 1.00 0.00 C ATOM 187 CD LYS A 10 5.385 -1.600 -0.025 1.00 0.00 C ATOM 188 CE LYS A 10 5.771 -2.129 -1.407 1.00 0.00 C ATOM 189 NZ LYS A 10 5.204 -1.266 -2.466 1.00 0.00 N ATOM 0 H LYS A 10 4.316 -0.491 3.827 1.00 0.00 H new ATOM 0 HA LYS A 10 2.185 -1.034 1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.807 -2.374 2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.415 -3.370 1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.623 -2.813 -0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.281 -1.143 0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.495 -0.516 -0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.063 -2.005 0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.856 -2.164 -1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.408 -3.150 -1.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.937 -1.850 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.363 -0.776 -2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.914 -0.564 -2.759 1.00 0.00 H new ATOM 201 N SER A 11 0.979 -2.574 3.347 1.00 0.00 N ATOM 202 CA SER A 11 0.130 -3.217 4.335 1.00 0.00 C ATOM 203 C SER A 11 -0.520 -4.465 3.734 1.00 0.00 C ATOM 204 O SER A 11 -1.739 -4.614 3.773 1.00 0.00 O ATOM 205 CB SER A 11 -0.931 -2.220 4.866 1.00 0.00 C ATOM 206 OG SER A 11 -1.905 -2.842 5.710 1.00 0.00 O ATOM 0 H SER A 11 0.615 -2.593 2.394 1.00 0.00 H new ATOM 0 HA SER A 11 0.739 -3.531 5.183 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.431 -1.426 5.420 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.436 -1.750 4.022 1.00 0.00 H new ATOM 0 HG SER A 11 -2.315 -3.596 5.236 1.00 0.00 H new ATOM 212 N CYS A 12 0.326 -5.329 3.191 1.00 0.00 N ATOM 213 CA CYS A 12 -0.151 -6.560 2.582 1.00 0.00 C ATOM 214 C CYS A 12 -0.532 -7.533 3.701 1.00 0.00 C ATOM 215 O CYS A 12 -1.539 -7.245 4.503 1.00 0.00 O ATOM 216 CB CYS A 12 0.888 -7.160 1.633 1.00 0.00 C ATOM 217 SG CYS A 12 1.658 -5.964 0.482 1.00 0.00 S ATOM 0 H CYS A 12 1.338 -5.201 3.160 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.028 -6.351 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.673 -7.629 2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.414 -7.950 1.050 1.00 0.00 H new TER 222 CYS A 12