USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 GLU N :NH3+ -104:sc= 0.18 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.599 -3.502 0.169 1.00 4.00 N ATOM 2 CA GLU A 1 3.287 -2.759 -1.034 1.00 74.25 C ATOM 3 C GLU A 1 3.036 -3.766 -2.160 1.00 14.20 C ATOM 4 O GLU A 1 3.403 -4.939 -2.036 1.00 44.11 O ATOM 5 CB GLU A 1 4.464 -1.820 -1.382 1.00 24.21 C ATOM 6 CG GLU A 1 4.205 -0.861 -2.541 1.00 42.00 C ATOM 7 CD GLU A 1 5.392 0.020 -2.864 1.00 53.40 C ATOM 8 OE1 GLU A 1 6.271 -0.419 -3.616 1.00 53.24 O ATOM 9 OE2 GLU A 1 5.445 1.188 -2.383 1.00 11.21 O ATOM 0 H1 GLU A 1 2.774 -3.499 0.803 1.00 4.00 H new ATOM 0 H2 GLU A 1 3.840 -4.482 -0.081 1.00 4.00 H new ATOM 0 H3 GLU A 1 4.407 -3.059 0.651 1.00 4.00 H new ATOM 0 HA GLU A 1 2.398 -2.144 -0.892 1.00 74.25 H new ATOM 0 HB2 GLU A 1 4.717 -1.236 -0.497 1.00 24.21 H new ATOM 0 HB3 GLU A 1 5.336 -2.429 -1.622 1.00 24.21 H new ATOM 0 HG2 GLU A 1 3.936 -1.437 -3.427 1.00 42.00 H new ATOM 0 HG3 GLU A 1 3.349 -0.231 -2.298 1.00 42.00 H new ATOM 16 N CYS A 2 2.384 -3.344 -3.202 1.00 71.14 N ATOM 17 CA CYS A 2 2.163 -4.179 -4.345 1.00 51.45 C ATOM 18 C CYS A 2 2.968 -3.654 -5.495 1.00 62.21 C ATOM 19 O CYS A 2 3.404 -2.500 -5.471 1.00 75.25 O ATOM 20 CB CYS A 2 0.680 -4.260 -4.691 1.00 52.31 C ATOM 21 SG CYS A 2 -0.324 -5.063 -3.395 1.00 62.40 S ATOM 0 H CYS A 2 1.989 -2.407 -3.284 1.00 71.14 H new ATOM 0 HA CYS A 2 2.487 -5.195 -4.118 1.00 51.45 H new ATOM 0 HB2 CYS A 2 0.299 -3.253 -4.864 1.00 52.31 H new ATOM 0 HB3 CYS A 2 0.562 -4.810 -5.625 1.00 52.31 H new ATOM 26 N CYS A 3 3.200 -4.465 -6.481 1.00 61.44 N ATOM 27 CA CYS A 3 3.997 -4.036 -7.582 1.00 74.15 C ATOM 28 C CYS A 3 3.213 -4.151 -8.853 1.00 43.21 C ATOM 29 O CYS A 3 2.230 -4.890 -8.916 1.00 61.43 O ATOM 30 CB CYS A 3 5.309 -4.832 -7.661 1.00 62.13 C ATOM 31 SG CYS A 3 5.112 -6.641 -7.694 1.00 3.05 S ATOM 0 H CYS A 3 2.850 -5.421 -6.544 1.00 61.44 H new ATOM 0 HA CYS A 3 4.264 -2.990 -7.433 1.00 74.15 H new ATOM 0 HB2 CYS A 3 5.849 -4.524 -8.556 1.00 62.13 H new ATOM 0 HB3 CYS A 3 5.930 -4.565 -6.806 1.00 62.13 H new ATOM 36 N HIS A 4 3.613 -3.396 -9.842 1.00 75.42 N ATOM 37 CA HIS A 4 2.974 -3.447 -11.131 1.00 60.21 C ATOM 38 C HIS A 4 3.875 -4.242 -12.072 1.00 63.52 C ATOM 39 O HIS A 4 3.588 -4.426 -13.251 1.00 72.34 O ATOM 40 CB HIS A 4 2.728 -2.035 -11.653 1.00 40.33 C ATOM 41 CG HIS A 4 1.738 -1.967 -12.773 1.00 50.04 C ATOM 42 ND1 HIS A 4 0.395 -1.934 -12.556 1.00 54.12 N ATOM 43 CD2 HIS A 4 1.901 -1.922 -14.113 1.00 75.33 C ATOM 44 CE1 HIS A 4 -0.236 -1.868 -13.699 1.00 34.43 C ATOM 45 NE2 HIS A 4 0.651 -1.860 -14.669 1.00 30.24 N ATOM 0 H HIS A 4 4.385 -2.733 -9.778 1.00 75.42 H new ATOM 0 HA HIS A 4 2.003 -3.937 -11.060 1.00 60.21 H new ATOM 0 HB2 HIS A 4 2.376 -1.411 -10.832 1.00 40.33 H new ATOM 0 HB3 HIS A 4 3.674 -1.613 -11.991 1.00 40.33 H new ATOM 0 HD2 HIS A 4 2.840 -1.933 -14.646 1.00 75.33 H new ATOM 0 HE1 HIS A 4 -1.308 -1.827 -13.825 1.00 34.43 H new ATOM 0 HE2 HIS A 4 0.443 -1.815 -15.667 1.00 30.24 H new ATOM 54 N ARG A 5 4.997 -4.690 -11.524 1.00 51.02 N ATOM 55 CA ARG A 5 5.920 -5.573 -12.226 1.00 42.23 C ATOM 56 C ARG A 5 5.203 -6.887 -12.507 1.00 73.04 C ATOM 57 O ARG A 5 5.337 -7.488 -13.565 1.00 65.32 O ATOM 58 CB ARG A 5 7.143 -5.828 -11.339 1.00 62.01 C ATOM 59 CG ARG A 5 8.152 -6.821 -11.896 1.00 70.12 C ATOM 60 CD ARG A 5 9.271 -7.032 -10.909 1.00 40.21 C ATOM 61 NE ARG A 5 10.260 -8.018 -11.352 1.00 64.33 N ATOM 62 CZ ARG A 5 11.353 -8.351 -10.648 1.00 60.50 C ATOM 63 NH1 ARG A 5 11.575 -7.795 -9.463 1.00 43.23 N ATOM 64 NH2 ARG A 5 12.204 -9.235 -11.137 1.00 61.42 N ATOM 0 H ARG A 5 5.294 -4.451 -10.578 1.00 51.02 H new ATOM 0 HA ARG A 5 6.247 -5.121 -13.162 1.00 42.23 H new ATOM 0 HB2 ARG A 5 7.650 -4.879 -11.165 1.00 62.01 H new ATOM 0 HB3 ARG A 5 6.800 -6.189 -10.369 1.00 62.01 H new ATOM 0 HG2 ARG A 5 7.660 -7.770 -12.108 1.00 70.12 H new ATOM 0 HG3 ARG A 5 8.554 -6.452 -12.840 1.00 70.12 H new ATOM 0 HD2 ARG A 5 9.772 -6.081 -10.731 1.00 40.21 H new ATOM 0 HD3 ARG A 5 8.850 -7.354 -9.957 1.00 40.21 H new ATOM 0 HE ARG A 5 10.109 -8.479 -12.249 1.00 64.33 H new ATOM 0 HH11 ARG A 5 10.915 -7.114 -9.087 1.00 43.23 H new ATOM 0 HH12 ARG A 5 12.406 -8.048 -8.928 1.00 43.23 H new ATOM 0 HH21 ARG A 5 12.029 -9.662 -12.047 1.00 61.42 H new ATOM 0 HH22 ARG A 5 13.036 -9.491 -10.605 1.00 61.42 H new ATOM 78 N GLN A 6 4.403 -7.260 -11.557 1.00 60.32 N ATOM 79 CA GLN A 6 3.621 -8.453 -11.570 1.00 33.21 C ATOM 80 C GLN A 6 2.224 -8.050 -11.164 1.00 60.40 C ATOM 81 O GLN A 6 1.932 -6.856 -11.050 1.00 74.41 O ATOM 82 CB GLN A 6 4.188 -9.440 -10.529 1.00 73.43 C ATOM 83 CG GLN A 6 5.630 -9.874 -10.766 1.00 0.42 C ATOM 84 CD GLN A 6 6.125 -10.853 -9.718 1.00 44.12 C ATOM 85 OE1 GLN A 6 6.677 -10.466 -8.682 1.00 31.14 O ATOM 86 NE2 GLN A 6 5.946 -12.117 -9.981 1.00 14.01 N ATOM 0 H GLN A 6 4.273 -6.710 -10.708 1.00 60.32 H new ATOM 0 HA GLN A 6 3.631 -8.930 -12.550 1.00 33.21 H new ATOM 0 HB2 GLN A 6 4.121 -8.981 -9.542 1.00 73.43 H new ATOM 0 HB3 GLN A 6 3.556 -10.328 -10.512 1.00 73.43 H new ATOM 0 HG2 GLN A 6 5.710 -10.332 -11.752 1.00 0.42 H new ATOM 0 HG3 GLN A 6 6.274 -8.995 -10.769 1.00 0.42 H new ATOM 0 HE21 GLN A 6 5.486 -12.398 -10.847 1.00 14.01 H new ATOM 0 HE22 GLN A 6 6.266 -12.826 -9.321 1.00 14.01 H new ATOM 95 N LEU A 7 1.367 -9.006 -10.971 1.00 75.52 N ATOM 96 CA LEU A 7 0.048 -8.738 -10.434 1.00 15.21 C ATOM 97 C LEU A 7 0.130 -9.002 -8.941 1.00 51.31 C ATOM 98 O LEU A 7 -0.755 -8.642 -8.144 1.00 71.24 O ATOM 99 CB LEU A 7 -0.954 -9.679 -11.049 1.00 60.30 C ATOM 100 CG LEU A 7 -2.419 -9.370 -10.759 1.00 1.14 C ATOM 101 CD1 LEU A 7 -2.839 -8.059 -11.411 1.00 2.41 C ATOM 102 CD2 LEU A 7 -3.293 -10.510 -11.208 1.00 13.40 C ATOM 0 H LEU A 7 1.550 -9.988 -11.176 1.00 75.52 H new ATOM 0 HA LEU A 7 -0.263 -7.715 -10.646 1.00 15.21 H new ATOM 0 HB2 LEU A 7 -0.809 -9.679 -12.129 1.00 60.30 H new ATOM 0 HB3 LEU A 7 -0.739 -10.689 -10.699 1.00 60.30 H new ATOM 0 HG LEU A 7 -2.541 -9.253 -9.682 1.00 1.14 H new ATOM 0 HD11 LEU A 7 -3.888 -7.862 -11.189 1.00 2.41 H new ATOM 0 HD12 LEU A 7 -2.226 -7.246 -11.021 1.00 2.41 H new ATOM 0 HD13 LEU A 7 -2.704 -8.130 -12.490 1.00 2.41 H new ATOM 0 HD21 LEU A 7 -4.336 -10.275 -10.994 1.00 13.40 H new ATOM 0 HD22 LEU A 7 -3.168 -10.664 -12.280 1.00 13.40 H new ATOM 0 HD23 LEU A 7 -3.009 -11.418 -10.675 1.00 13.40 H new ATOM 114 N LEU A 8 1.206 -9.669 -8.603 1.00 1.34 N ATOM 115 CA LEU A 8 1.590 -10.020 -7.270 1.00 55.40 C ATOM 116 C LEU A 8 2.021 -8.743 -6.538 1.00 44.04 C ATOM 117 O LEU A 8 2.227 -7.697 -7.163 1.00 4.44 O ATOM 118 CB LEU A 8 2.759 -11.023 -7.326 1.00 15.12 C ATOM 119 CG LEU A 8 3.131 -11.724 -6.018 1.00 74.10 C ATOM 120 CD1 LEU A 8 2.041 -12.702 -5.601 1.00 54.01 C ATOM 121 CD2 LEU A 8 4.468 -12.426 -6.147 1.00 10.20 C ATOM 0 H LEU A 8 1.874 -9.999 -9.299 1.00 1.34 H new ATOM 0 HA LEU A 8 0.757 -10.482 -6.740 1.00 55.40 H new ATOM 0 HB2 LEU A 8 2.515 -11.788 -8.064 1.00 15.12 H new ATOM 0 HB3 LEU A 8 3.641 -10.497 -7.692 1.00 15.12 H new ATOM 0 HG LEU A 8 3.221 -10.967 -5.239 1.00 74.10 H new ATOM 0 HD11 LEU A 8 2.326 -13.189 -4.669 1.00 54.01 H new ATOM 0 HD12 LEU A 8 1.104 -12.163 -5.457 1.00 54.01 H new ATOM 0 HD13 LEU A 8 1.911 -13.455 -6.378 1.00 54.01 H new ATOM 0 HD21 LEU A 8 4.713 -12.918 -5.206 1.00 10.20 H new ATOM 0 HD22 LEU A 8 4.413 -13.170 -6.942 1.00 10.20 H new ATOM 0 HD23 LEU A 8 5.241 -11.696 -6.387 1.00 10.20 H new ATOM 133 N CYS A 9 2.140 -8.799 -5.260 1.00 33.43 N ATOM 134 CA CYS A 9 2.542 -7.644 -4.529 1.00 5.13 C ATOM 135 C CYS A 9 3.979 -7.806 -4.078 1.00 71.34 C ATOM 136 O CYS A 9 4.339 -8.785 -3.432 1.00 51.33 O ATOM 137 CB CYS A 9 1.615 -7.415 -3.326 1.00 62.21 C ATOM 138 SG CYS A 9 -0.123 -7.051 -3.773 1.00 53.23 S ATOM 0 H CYS A 9 1.966 -9.630 -4.696 1.00 33.43 H new ATOM 0 HA CYS A 9 2.470 -6.769 -5.175 1.00 5.13 H new ATOM 0 HB2 CYS A 9 1.637 -8.301 -2.691 1.00 62.21 H new ATOM 0 HB3 CYS A 9 2.006 -6.588 -2.733 1.00 62.21 H new ATOM 143 N CYS A 10 4.802 -6.868 -4.478 1.00 52.40 N ATOM 144 CA CYS A 10 6.194 -6.857 -4.124 1.00 43.51 C ATOM 145 C CYS A 10 6.337 -5.923 -2.951 1.00 74.53 C ATOM 146 O CYS A 10 6.211 -4.696 -3.097 1.00 71.24 O ATOM 147 CB CYS A 10 7.036 -6.364 -5.313 1.00 3.23 C ATOM 148 SG CYS A 10 6.830 -7.342 -6.860 1.00 42.30 S ATOM 0 H CYS A 10 4.518 -6.084 -5.065 1.00 52.40 H new ATOM 0 HA CYS A 10 6.544 -7.857 -3.866 1.00 43.51 H new ATOM 0 HB2 CYS A 10 6.777 -5.325 -5.519 1.00 3.23 H new ATOM 0 HB3 CYS A 10 8.088 -6.379 -5.027 1.00 3.23 H new