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+ -165:sc= -0.0927 (180deg=-0.101) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.511 K(o=0.51,f=-2.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.148 K(o=-0.15,f=-1.2) USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.582 F(o=-1.1,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.513 0.515 -1.035 1.00 0.00 N ATOM 2 CA TRP A 1 2.706 0.987 0.107 1.00 0.00 C ATOM 3 C TRP A 1 1.622 1.964 -0.344 1.00 0.00 C ATOM 4 O TRP A 1 0.743 2.301 0.450 1.00 0.00 O ATOM 5 CB TRP A 1 3.596 1.664 1.154 1.00 0.00 C ATOM 6 CG TRP A 1 4.173 2.993 0.766 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.370 3.195 0.166 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.563 4.314 0.877 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.545 4.542 -0.079 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.459 5.280 0.339 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.342 4.792 1.389 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.157 6.647 0.305 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.032 6.163 1.360 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.935 7.089 0.823 1.00 0.00 C ATOM 0 H1 TRP A 1 4.061 -0.322 -0.750 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.884 0.265 -1.825 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.163 1.269 -1.336 1.00 0.00 H new ATOM 0 HA TRP A 1 2.227 0.114 0.549 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.014 1.795 2.066 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.418 0.990 1.394 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.080 2.420 -0.083 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.376 4.942 -0.516 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.633 4.095 1.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.859 7.351 -0.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.087 6.506 1.756 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.689 8.140 0.809 1.00 0.00 H new ATOM 27 N TYR A 2 1.660 2.427 -1.598 1.00 0.00 N ATOM 28 CA TYR A 2 0.764 3.469 -2.079 1.00 0.00 C ATOM 29 C TYR A 2 -0.742 3.227 -1.982 1.00 0.00 C ATOM 30 O TYR A 2 -1.525 4.157 -2.183 1.00 0.00 O ATOM 31 CB TYR A 2 1.191 3.985 -3.454 1.00 0.00 C ATOM 32 CG TYR A 2 2.385 4.914 -3.428 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.632 4.469 -3.897 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.242 6.217 -2.931 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.737 5.335 -3.875 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.343 7.086 -2.910 1.00 0.00 C ATOM 37 CZ TYR A 2 4.595 6.648 -3.381 1.00 0.00 C ATOM 38 OH TYR A 2 5.662 7.494 -3.361 1.00 0.00 O ATOM 0 H TYR A 2 2.314 2.087 -2.303 1.00 0.00 H new ATOM 0 HA TYR A 2 0.897 4.257 -1.337 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.423 3.133 -4.093 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.350 4.506 -3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.741 3.463 -4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.283 6.552 -2.564 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.696 4.995 -4.237 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.230 8.091 -2.532 1.00 0.00 H new ATOM 0 HH TYR A 2 5.387 8.359 -2.990 1.00 0.00 H new ATOM 48 N HIS A 3 -1.163 1.997 -1.677 1.00 0.00 N ATOM 49 CA HIS A 3 -2.572 1.693 -1.480 1.00 0.00 C ATOM 50 C HIS A 3 -3.074 2.298 -0.168 1.00 0.00 C ATOM 51 O HIS A 3 -4.279 2.466 0.011 1.00 0.00 O ATOM 52 CB HIS A 3 -2.779 0.177 -1.494 1.00 0.00 C ATOM 53 CG HIS A 3 -1.899 -0.560 -0.515 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.515 -0.718 -0.633 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.333 -1.208 0.606 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.149 -1.459 0.426 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.217 -1.766 1.185 1.00 0.00 N ATOM 0 H HIS A 3 -0.541 1.197 -1.562 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.148 2.134 -2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.823 -0.041 -1.268 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.585 -0.199 -2.499 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.349 -1.270 0.966 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.864 -1.766 0.639 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.202 -2.318 2.043 1.00 0.00 H new ATOM 65 N ARG A 4 -2.155 2.628 0.748 1.00 0.00 N ATOM 66 CA ARG A 4 -2.483 3.270 2.012 1.00 0.00 C ATOM 67 C ARG A 4 -2.420 4.793 1.921 1.00 0.00 C ATOM 68 O ARG A 4 -2.657 5.479 2.912 1.00 0.00 O ATOM 69 CB ARG A 4 -1.556 2.770 3.123 1.00 0.00 C ATOM 70 CG ARG A 4 -1.624 1.250 3.264 1.00 0.00 C ATOM 71 CD ARG A 4 -0.889 0.780 4.520 1.00 0.00 C ATOM 72 NE ARG A 4 0.538 1.126 4.475 1.00 0.00 N ATOM 73 CZ ARG A 4 1.125 2.053 5.240 1.00 0.00 C ATOM 74 NH1 ARG A 4 0.423 2.775 6.111 1.00 0.00 N ATOM 75 NH2 ARG A 4 2.431 2.263 5.135 1.00 0.00 N ATOM 0 H ARG A 4 -1.158 2.453 0.625 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.511 2.999 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.531 3.071 2.907 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.833 3.237 4.068 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.666 0.932 3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.184 0.780 2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.346 1.233 5.400 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.999 -0.299 4.624 1.00 0.00 H new ATOM 0 HE ARG A 4 1.125 0.622 3.811 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.582 2.626 6.204 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.890 3.477 6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.983 1.718 4.473 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.882 2.969 5.717 1.00 0.00 H new ATOM 89 N LEU A 5 -2.102 5.336 0.741 1.00 0.00 N ATOM 90 CA LEU A 5 -1.958 6.772 0.561 1.00 0.00 C ATOM 91 C LEU A 5 -3.258 7.494 0.909 1.00 0.00 C ATOM 92 O LEU A 5 -3.230 8.611 1.422 1.00 0.00 O ATOM 93 CB LEU A 5 -1.567 7.041 -0.896 1.00 0.00 C ATOM 94 CG LEU A 5 -1.389 8.533 -1.186 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.105 9.050 -0.536 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.298 8.744 -2.694 1.00 0.00 C ATOM 0 H LEU A 5 -1.940 4.791 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.184 7.150 1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.639 6.516 -1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.333 6.634 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.242 9.076 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.009 10.113 -0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.158 8.901 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.750 8.505 -0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.171 9.806 -2.906 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.445 8.191 -3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.212 8.386 -3.167 1.00 0.00 H new ATOM 108 N SER A 6 -4.400 6.859 0.633 1.00 0.00 N ATOM 109 CA SER A 6 -5.700 7.444 0.922 1.00 0.00 C ATOM 110 C SER A 6 -5.900 7.630 2.425 1.00 0.00 C ATOM 111 O SER A 6 -6.660 8.505 2.841 1.00 0.00 O ATOM 112 CB SER A 6 -6.786 6.538 0.340 1.00 0.00 C ATOM 113 OG SER A 6 -8.066 7.060 0.613 1.00 0.00 O ATOM 0 H SER A 6 -4.444 5.933 0.207 1.00 0.00 H new ATOM 0 HA SER A 6 -5.760 8.431 0.464 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.649 6.442 -0.737 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.698 5.537 0.763 1.00 0.00 H new ATOM 0 HG SER A 6 -8.748 6.469 0.232 1.00 0.00 H new ATOM 119 N HIS A 7 -5.222 6.825 3.252 1.00 0.00 N ATOM 120 CA HIS A 7 -5.340 6.938 4.698 1.00 0.00 C ATOM 121 C HIS A 7 -4.513 8.110 5.218 1.00 0.00 C ATOM 122 O HIS A 7 -4.928 8.787 6.156 1.00 0.00 O ATOM 123 CB HIS A 7 -4.879 5.634 5.353 1.00 0.00 C ATOM 124 CG HIS A 7 -5.677 4.441 4.900 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.674 3.914 3.607 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.485 3.682 5.696 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.510 2.863 3.651 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.009 2.699 4.891 1.00 0.00 N ATOM 0 H HIS A 7 -4.588 6.091 2.938 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.384 7.121 4.952 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.826 5.470 5.124 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.958 5.729 6.436 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.675 3.825 6.749 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.749 2.235 2.806 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.662 1.972 5.182 1.00 0.00 H new ATOM 136 N LEU A 8 -3.346 8.361 4.620 1.00 0.00 N ATOM 137 CA LEU A 8 -2.487 9.459 5.036 1.00 0.00 C ATOM 138 C LEU A 8 -3.127 10.789 4.659 1.00 0.00 C ATOM 139 O LEU A 8 -3.173 11.706 5.477 1.00 0.00 O ATOM 140 CB LEU A 8 -1.121 9.352 4.351 1.00 0.00 C ATOM 141 CG LEU A 8 -0.168 8.396 5.069 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.577 6.935 4.905 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.225 8.579 4.468 1.00 0.00 C ATOM 0 H LEU A 8 -2.978 7.813 3.843 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.356 9.406 6.117 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.261 9.014 3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.666 10.341 4.302 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.190 8.629 6.134 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.132 6.297 5.433 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.575 6.788 5.318 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.580 6.675 3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.926 7.907 4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.195 8.350 3.403 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.549 9.610 4.609 1.00 0.00 H new ATOM 155 N HIS A 9 -3.630 10.900 3.426 1.00 0.00 N ATOM 156 CA HIS A 9 -4.256 12.128 2.968 1.00 0.00 C ATOM 157 C HIS A 9 -5.621 12.354 3.615 1.00 0.00 C ATOM 158 O HIS A 9 -6.156 13.460 3.546 1.00 0.00 O ATOM 159 CB HIS A 9 -4.343 12.117 1.441 1.00 0.00 C ATOM 160 CG HIS A 9 -3.002 12.386 0.803 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.750 13.344 -0.136 1.00 0.00 N flip ATOM 162 CD2 HIS A 9 -1.828 11.672 1.053 1.00 0.00 C flip ATOM 163 CE1 HIS A 9 -1.420 13.239 -0.453 1.00 0.00 C flip ATOM 164 NE2 HIS A 9 -0.896 12.236 0.273 1.00 0.00 N flip ATOM 0 H HIS A 9 -3.612 10.151 2.733 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.636 12.969 3.278 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.718 11.150 1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.060 12.869 1.112 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.420 14.008 -0.525 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.699 10.841 1.731 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.887 13.855 -1.162 1.00 0.00 H new