USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 3 THR OG1 : rot 91:sc= 1.03 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.81 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0821 K(o=-0.082,f=-1.9) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -2.100 -1.895 3.601 1.00 0.00 N ATOM 25 CA THR A 3 -2.982 -0.969 4.302 1.00 0.00 C ATOM 26 C THR A 3 -3.231 0.284 3.468 1.00 0.00 C ATOM 27 O THR A 3 -2.482 0.581 2.537 1.00 0.00 O ATOM 28 CB THR A 3 -2.377 -0.583 5.653 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.192 0.170 5.475 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.038 -1.777 6.520 1.00 0.00 C ATOM 0 HA THR A 3 -3.936 -1.469 4.466 1.00 0.00 H new ATOM 0 HB THR A 3 -3.145 0.004 6.156 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.412 1.124 5.446 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.613 -1.433 7.463 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.943 -2.352 6.718 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.314 -2.407 6.004 1.00 0.00 H new ATOM 38 N LYS A 4 -4.287 1.017 3.809 1.00 0.00 N ATOM 39 CA LYS A 4 -4.634 2.238 3.091 1.00 0.00 C ATOM 40 C LYS A 4 -4.002 3.459 3.757 1.00 0.00 C ATOM 41 O LYS A 4 -4.699 4.333 4.274 1.00 0.00 O ATOM 42 CB LYS A 4 -6.155 2.401 3.026 1.00 0.00 C ATOM 43 CG LYS A 4 -6.820 1.505 1.995 1.00 0.00 C ATOM 44 CD LYS A 4 -8.334 1.559 2.106 1.00 0.00 C ATOM 45 CE LYS A 4 -8.996 1.503 0.738 1.00 0.00 C ATOM 46 NZ LYS A 4 -10.321 2.183 0.732 1.00 0.00 N ATOM 0 H LYS A 4 -4.917 0.786 4.578 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.243 2.160 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.577 2.186 4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.391 3.440 2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.516 1.812 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.480 0.478 2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.685 0.726 2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.630 2.475 2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.345 1.972 0.000 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.121 0.463 0.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.738 2.122 -0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.952 1.720 1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.200 3.182 0.993 1.00 0.00 H new ATOM 60 N SER A 5 -2.673 3.511 3.742 1.00 0.00 N ATOM 61 CA SER A 5 -1.944 4.622 4.343 1.00 0.00 C ATOM 62 C SER A 5 -1.085 5.337 3.303 1.00 0.00 C ATOM 63 O SER A 5 -0.869 4.828 2.204 1.00 0.00 O ATOM 64 CB SER A 5 -1.065 4.121 5.491 1.00 0.00 C ATOM 65 OG SER A 5 -0.642 2.788 5.266 1.00 0.00 O ATOM 0 H SER A 5 -2.080 2.797 3.320 1.00 0.00 H new ATOM 0 HA SER A 5 -2.672 5.332 4.735 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.195 4.769 5.596 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.619 4.177 6.428 1.00 0.00 H new ATOM 0 HG SER A 5 -0.081 2.492 6.013 1.00 0.00 H new ATOM 71 N ILE A 6 -0.598 6.521 3.662 1.00 0.00 N ATOM 72 CA ILE A 6 0.239 7.309 2.765 1.00 0.00 C ATOM 73 C ILE A 6 1.505 7.798 3.480 1.00 0.00 C ATOM 74 O ILE A 6 1.438 8.732 4.278 1.00 0.00 O ATOM 75 CB ILE A 6 -0.527 8.533 2.221 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.889 8.106 1.672 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.289 9.233 1.144 1.00 0.00 C ATOM 78 CD1 ILE A 6 -3.010 8.217 2.682 1.00 0.00 C ATOM 0 H ILE A 6 -0.769 6.956 4.569 1.00 0.00 H new ATOM 0 HA ILE A 6 0.518 6.659 1.936 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.690 9.235 3.039 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.131 8.720 0.804 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.825 7.075 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.265 10.094 0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.237 9.566 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.480 8.540 0.324 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.946 7.898 2.223 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.791 7.581 3.540 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.102 9.252 3.011 1.00 0.00 H new ATOM 90 N PRO A 7 2.685 7.184 3.218 1.00 0.00 N ATOM 91 CA PRO A 7 2.846 6.059 2.276 1.00 0.00 C ATOM 92 C PRO A 7 2.164 4.783 2.771 1.00 0.00 C ATOM 93 O PRO A 7 2.009 4.584 3.975 1.00 0.00 O ATOM 94 CB PRO A 7 4.362 5.861 2.210 1.00 0.00 C ATOM 95 CG PRO A 7 4.871 6.406 3.497 1.00 0.00 C ATOM 96 CD PRO A 7 3.968 7.557 3.839 1.00 0.00 C ATOM 0 HA PRO A 7 2.388 6.271 1.310 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.619 4.808 2.097 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.793 6.388 1.359 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.850 5.647 4.279 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.905 6.736 3.400 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.870 7.684 4.917 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.348 8.498 3.441 1.00 0.00 H new ATOM 104 N PRO A 8 1.746 3.894 1.846 1.00 0.00 N ATOM 105 CA PRO A 8 1.083 2.638 2.212 1.00 0.00 C ATOM 106 C PRO A 8 2.054 1.622 2.802 1.00 0.00 C ATOM 107 O PRO A 8 3.225 1.577 2.427 1.00 0.00 O ATOM 108 CB PRO A 8 0.523 2.133 0.881 1.00 0.00 C ATOM 109 CG PRO A 8 1.438 2.699 -0.149 1.00 0.00 C ATOM 110 CD PRO A 8 1.883 4.035 0.380 1.00 0.00 C ATOM 0 HA PRO A 8 0.324 2.785 2.981 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.510 1.044 0.844 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.502 2.470 0.729 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.291 2.042 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.928 2.809 -1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.911 4.257 0.093 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.263 4.845 -0.004 1.00 0.00 H new ATOM 118 N GLN A 9 1.559 0.807 3.728 1.00 0.00 N ATOM 119 CA GLN A 9 2.383 -0.211 4.372 1.00 0.00 C ATOM 120 C GLN A 9 1.803 -1.603 4.147 1.00 0.00 C ATOM 121 O GLN A 9 0.620 -1.841 4.391 1.00 0.00 O ATOM 122 CB GLN A 9 2.496 0.071 5.872 1.00 0.00 C ATOM 123 CG GLN A 9 3.671 0.963 6.237 1.00 0.00 C ATOM 124 CD GLN A 9 5.000 0.238 6.160 1.00 0.00 C ATOM 125 OE1 GLN A 9 5.085 -0.874 5.637 1.00 0.00 O ATOM 126 NE2 GLN A 9 6.048 0.865 6.682 1.00 0.00 N ATOM 0 H GLN A 9 0.591 0.831 4.050 1.00 0.00 H new ATOM 0 HA GLN A 9 3.377 -0.175 3.926 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.574 0.540 6.215 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.590 -0.875 6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.691 1.823 5.567 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.530 1.349 7.247 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.932 1.786 7.106 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.968 0.426 6.659 1.00 0.00 H new ATOM 135 N CYS A 10 2.644 -2.520 3.681 1.00 0.00 N ATOM 136 CA CYS A 10 2.214 -3.890 3.423 1.00 0.00 C ATOM 137 C CYS A 10 2.715 -4.831 4.514 1.00 0.00 C ATOM 138 O CYS A 10 3.834 -4.686 5.006 1.00 0.00 O ATOM 139 CB CYS A 10 2.722 -4.356 2.057 1.00 0.00 C ATOM 140 SG CYS A 10 2.437 -3.163 0.710 1.00 0.00 S ATOM 0 H CYS A 10 3.626 -2.340 3.474 1.00 0.00 H new ATOM 0 HA CYS A 10 1.124 -3.910 3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.791 -4.558 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.236 -5.298 1.803 1.00 0.00 H new ATOM 0 HG CYS A 10 2.903 -3.646 -0.403 1.00 0.00 H new ATOM 145 N TYR A 11 1.880 -5.794 4.887 1.00 0.00 N ATOM 146 CA TYR A 11 2.237 -6.758 5.920 1.00 0.00 C ATOM 147 C TYR A 11 1.607 -8.119 5.637 1.00 0.00 C ATOM 148 O TYR A 11 1.668 -8.994 6.525 1.00 0.00 O ATOM 149 CB TYR A 11 1.792 -6.253 7.293 1.00 0.00 C ATOM 150 CG TYR A 11 2.610 -5.089 7.804 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.975 -5.219 8.027 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.018 -3.859 8.062 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.727 -4.159 8.494 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.763 -2.792 8.529 1.00 0.00 C ATOM 155 CZ TYR A 11 4.117 -2.947 8.743 1.00 0.00 C ATOM 156 OH TYR A 11 4.862 -1.888 9.208 1.00 0.00 O ATOM 157 OXT TYR A 11 1.057 -8.296 4.530 1.00 0.00 O ATOM 0 H TYR A 11 0.950 -5.928 4.489 1.00 0.00 H new ATOM 0 HA TYR A 11 3.321 -6.872 5.916 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.745 -5.955 7.239 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.854 -7.072 8.010 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.457 -6.166 7.832 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.958 -3.734 7.895 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.787 -4.278 8.663 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.288 -1.842 8.725 1.00 0.00 H new ATOM 0 HH TYR A 11 4.281 -1.108 9.331 1.00 0.00 H new