USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 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 Single : A 1 TRP N :NH3+ -166:sc= -0.0659 (180deg=-0.0739) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.49 K(o=0.49,f=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.265 K(o=-0.26,f=-2) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.276 F(o=-0.86,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.453 0.732 -1.446 1.00 0.00 N ATOM 2 CA TRP A 1 2.691 1.185 -0.266 1.00 0.00 C ATOM 3 C TRP A 1 1.585 2.164 -0.666 1.00 0.00 C ATOM 4 O TRP A 1 0.728 2.471 0.161 1.00 0.00 O ATOM 5 CB TRP A 1 3.613 1.849 0.761 1.00 0.00 C ATOM 6 CG TRP A 1 4.187 3.176 0.366 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.362 3.380 -0.273 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.593 4.501 0.520 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.543 4.727 -0.503 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.475 5.469 -0.038 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.393 4.982 1.076 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.189 6.838 -0.041 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.092 6.354 1.073 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.985 7.280 0.520 1.00 0.00 C ATOM 0 H1 TRP A 1 4.029 -0.095 -1.191 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.793 0.473 -2.207 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.075 1.499 -1.773 1.00 0.00 H new ATOM 0 HA TRP A 1 2.236 0.303 0.183 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.057 1.978 1.690 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.437 1.168 0.974 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.055 2.603 -0.560 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.363 5.126 -0.960 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.692 4.285 1.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.886 7.543 -0.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.162 6.698 1.502 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.745 8.333 0.526 1.00 0.00 H new ATOM 27 N TYR A 2 1.587 2.657 -1.909 1.00 0.00 N ATOM 28 CA TYR A 2 0.653 3.690 -2.344 1.00 0.00 C ATOM 29 C TYR A 2 -0.844 3.415 -2.213 1.00 0.00 C ATOM 30 O TYR A 2 -1.649 4.334 -2.353 1.00 0.00 O ATOM 31 CB TYR A 2 1.030 4.237 -3.723 1.00 0.00 C ATOM 32 CG TYR A 2 2.204 5.188 -3.705 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.450 4.777 -4.207 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.052 6.479 -3.182 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.542 5.658 -4.187 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.137 7.368 -3.159 1.00 0.00 C ATOM 37 CZ TYR A 2 4.388 6.958 -3.663 1.00 0.00 C ATOM 38 OH TYR A 2 5.443 7.820 -3.646 1.00 0.00 O ATOM 0 H TYR A 2 2.234 2.350 -2.635 1.00 0.00 H new ATOM 0 HA TYR A 2 0.789 4.465 -1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.262 3.401 -4.383 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.167 4.749 -4.148 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.568 3.781 -4.609 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.094 6.792 -2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.500 5.341 -4.573 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.014 8.363 -2.757 1.00 0.00 H new ATOM 0 HH TYR A 2 5.163 8.673 -3.252 1.00 0.00 H new ATOM 48 N HIS A 3 -1.233 2.163 -1.945 1.00 0.00 N ATOM 49 CA HIS A 3 -2.633 1.826 -1.710 1.00 0.00 C ATOM 50 C HIS A 3 -3.098 2.363 -0.356 1.00 0.00 C ATOM 51 O HIS A 3 -4.300 2.478 -0.122 1.00 0.00 O ATOM 52 CB HIS A 3 -2.814 0.310 -1.779 1.00 0.00 C ATOM 53 CG HIS A 3 -1.904 -0.450 -0.847 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.513 -0.543 -0.963 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.313 -1.190 0.224 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.121 -1.335 0.049 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.180 -1.740 0.773 1.00 0.00 N ATOM 0 H HIS A 3 -0.594 1.370 -1.886 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.244 2.292 -2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.849 0.065 -1.542 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.633 -0.023 -2.801 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.327 -1.318 0.572 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.904 -1.609 0.253 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.147 -2.351 1.589 1.00 0.00 H new ATOM 65 N ARG A 4 -2.150 2.692 0.530 1.00 0.00 N ATOM 66 CA ARG A 4 -2.437 3.285 1.829 1.00 0.00 C ATOM 67 C ARG A 4 -2.364 4.809 1.790 1.00 0.00 C ATOM 68 O ARG A 4 -2.510 5.451 2.828 1.00 0.00 O ATOM 69 CB ARG A 4 -1.481 2.735 2.889 1.00 0.00 C ATOM 70 CG ARG A 4 -1.668 1.229 3.070 1.00 0.00 C ATOM 71 CD ARG A 4 -0.745 0.725 4.180 1.00 0.00 C ATOM 72 NE ARG A 4 -0.913 -0.718 4.391 1.00 0.00 N ATOM 73 CZ ARG A 4 0.084 -1.610 4.417 1.00 0.00 C ATOM 74 NH1 ARG A 4 1.352 -1.234 4.253 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.189 -2.898 4.608 1.00 0.00 N ATOM 0 H ARG A 4 -1.155 2.550 0.358 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.459 3.013 2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.452 2.944 2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.654 3.243 3.838 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.706 1.009 3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.447 0.711 2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.292 0.940 3.921 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.959 1.259 5.106 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.862 -1.067 4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.577 -0.250 4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.097 -1.930 4.276 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.155 -3.201 4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.567 -3.582 4.629 1.00 0.00 H new ATOM 89 N LEU A 5 -2.142 5.403 0.612 1.00 0.00 N ATOM 90 CA LEU A 5 -1.995 6.846 0.501 1.00 0.00 C ATOM 91 C LEU A 5 -3.245 7.567 1.005 1.00 0.00 C ATOM 92 O LEU A 5 -3.154 8.646 1.584 1.00 0.00 O ATOM 93 CB LEU A 5 -1.717 7.194 -0.963 1.00 0.00 C ATOM 94 CG LEU A 5 -1.496 8.694 -1.170 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.132 9.109 -0.618 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.535 8.997 -2.662 1.00 0.00 C ATOM 0 H LEU A 5 -2.061 4.902 -0.273 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.163 7.177 1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.837 6.649 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.554 6.864 -1.578 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.277 9.246 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.013 10.178 -0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.088 8.886 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.653 8.559 -1.136 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.378 10.064 -2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.749 8.436 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.505 8.708 -3.067 1.00 0.00 H new ATOM 108 N SER A 6 -4.420 6.963 0.788 1.00 0.00 N ATOM 109 CA SER A 6 -5.680 7.536 1.234 1.00 0.00 C ATOM 110 C SER A 6 -5.769 7.549 2.758 1.00 0.00 C ATOM 111 O SER A 6 -6.421 8.420 3.332 1.00 0.00 O ATOM 112 CB SER A 6 -6.828 6.725 0.636 1.00 0.00 C ATOM 113 OG SER A 6 -8.068 7.243 1.065 1.00 0.00 O ATOM 0 H SER A 6 -4.516 6.071 0.302 1.00 0.00 H new ATOM 0 HA SER A 6 -5.744 8.570 0.895 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.772 6.751 -0.452 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.739 5.681 0.935 1.00 0.00 H new ATOM 0 HG SER A 6 -8.796 6.716 0.674 1.00 0.00 H new ATOM 119 N HIS A 7 -5.117 6.592 3.426 1.00 0.00 N ATOM 120 CA HIS A 7 -5.143 6.507 4.877 1.00 0.00 C ATOM 121 C HIS A 7 -4.305 7.618 5.506 1.00 0.00 C ATOM 122 O HIS A 7 -4.536 7.982 6.657 1.00 0.00 O ATOM 123 CB HIS A 7 -4.636 5.137 5.326 1.00 0.00 C ATOM 124 CG HIS A 7 -5.462 4.007 4.778 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.587 3.680 3.424 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.185 3.121 5.523 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.397 2.609 3.390 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.769 2.252 4.631 1.00 0.00 N ATOM 0 H HIS A 7 -4.563 5.864 2.975 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.172 6.634 5.212 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.601 5.014 5.006 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.641 5.091 6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.280 3.105 6.599 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.707 2.103 2.488 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.380 1.471 4.870 1.00 0.00 H new ATOM 136 N LEU A 8 -3.334 8.162 4.763 1.00 0.00 N ATOM 137 CA LEU A 8 -2.520 9.274 5.236 1.00 0.00 C ATOM 138 C LEU A 8 -3.191 10.599 4.891 1.00 0.00 C ATOM 139 O LEU A 8 -3.307 11.473 5.749 1.00 0.00 O ATOM 140 CB LEU A 8 -1.135 9.219 4.581 1.00 0.00 C ATOM 141 CG LEU A 8 -0.172 8.253 5.280 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.568 6.791 5.094 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.220 8.447 4.689 1.00 0.00 C ATOM 0 H LEU A 8 -3.096 7.842 3.824 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.415 9.197 6.318 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.245 8.920 3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.700 10.219 4.582 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.200 8.475 6.347 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.148 6.152 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.563 6.628 5.508 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.572 6.548 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.920 7.767 5.175 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.194 8.237 3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.543 9.476 4.849 1.00 0.00 H new ATOM 155 N HIS A 9 -3.638 10.761 3.641 1.00 0.00 N ATOM 156 CA HIS A 9 -4.212 12.021 3.189 1.00 0.00 C ATOM 157 C HIS A 9 -5.583 12.297 3.801 1.00 0.00 C ATOM 158 O HIS A 9 -5.977 13.458 3.893 1.00 0.00 O ATOM 159 CB HIS A 9 -4.263 12.037 1.663 1.00 0.00 C ATOM 160 CG HIS A 9 -2.923 12.349 1.048 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.679 13.356 0.158 1.00 0.00 N flip ATOM 162 CD2 HIS A 9 -1.739 11.640 1.266 1.00 0.00 C flip ATOM 163 CE1 HIS A 9 -1.345 13.279 -0.164 1.00 0.00 C flip ATOM 164 NE2 HIS A 9 -0.811 12.246 0.513 1.00 0.00 N flip ATOM 0 H HIS A 9 -3.611 10.032 2.928 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.567 12.829 3.535 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.608 11.068 1.303 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.992 12.777 1.334 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.601 10.782 1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.817 13.933 -0.842 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.167 11.963 0.460 1.00 0.00 H new