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+ 135:sc= 0.0208 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0984 X(o=-0.098,f=-0.098) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.463 -2.893 -0.071 1.00 40.41 N ATOM 2 CA GLU A 1 3.072 -2.478 -1.318 1.00 22.34 C ATOM 3 C GLU A 1 2.932 -3.583 -2.370 1.00 24.35 C ATOM 4 O GLU A 1 3.053 -4.769 -2.060 1.00 53.43 O ATOM 5 CB GLU A 1 4.551 -2.107 -1.096 1.00 72.14 C ATOM 6 CG GLU A 1 5.251 -1.573 -2.339 1.00 73.43 C ATOM 7 CD GLU A 1 4.582 -0.334 -2.887 1.00 72.45 C ATOM 8 OE1 GLU A 1 5.123 0.773 -2.707 1.00 43.03 O ATOM 9 OE2 GLU A 1 3.487 -0.448 -3.502 1.00 44.34 O ATOM 0 H1 GLU A 1 3.096 -2.658 0.720 1.00 40.41 H new ATOM 0 H2 GLU A 1 1.556 -2.400 0.053 1.00 40.41 H new ATOM 0 H3 GLU A 1 2.299 -3.920 -0.090 1.00 40.41 H new ATOM 0 HA GLU A 1 2.554 -1.592 -1.686 1.00 22.34 H new ATOM 0 HB2 GLU A 1 4.612 -1.357 -0.307 1.00 72.14 H new ATOM 0 HB3 GLU A 1 5.086 -2.988 -0.741 1.00 72.14 H new ATOM 0 HG2 GLU A 1 6.290 -1.346 -2.099 1.00 73.43 H new ATOM 0 HG3 GLU A 1 5.263 -2.346 -3.107 1.00 73.43 H new ATOM 16 N CYS A 2 2.678 -3.202 -3.587 1.00 25.14 N ATOM 17 CA CYS A 2 2.517 -4.149 -4.659 1.00 43.13 C ATOM 18 C CYS A 2 3.413 -3.770 -5.803 1.00 22.20 C ATOM 19 O CYS A 2 3.725 -2.591 -5.990 1.00 32.54 O ATOM 20 CB CYS A 2 1.059 -4.234 -5.117 1.00 22.33 C ATOM 21 SG CYS A 2 -0.117 -4.726 -3.803 1.00 54.35 S ATOM 0 H CYS A 2 2.576 -2.227 -3.868 1.00 25.14 H new ATOM 0 HA CYS A 2 2.799 -5.136 -4.294 1.00 43.13 H new ATOM 0 HB2 CYS A 2 0.758 -3.264 -5.513 1.00 22.33 H new ATOM 0 HB3 CYS A 2 0.989 -4.949 -5.937 1.00 22.33 H new ATOM 26 N CYS A 3 3.840 -4.743 -6.548 1.00 21.51 N ATOM 27 CA CYS A 3 4.730 -4.516 -7.640 1.00 33.31 C ATOM 28 C CYS A 3 3.949 -4.643 -8.935 1.00 63.34 C ATOM 29 O CYS A 3 3.647 -5.734 -9.385 1.00 24.21 O ATOM 30 CB CYS A 3 5.927 -5.492 -7.544 1.00 24.34 C ATOM 31 SG CYS A 3 5.446 -7.217 -7.134 1.00 13.04 S ATOM 0 H CYS A 3 3.579 -5.720 -6.414 1.00 21.51 H new ATOM 0 HA CYS A 3 5.150 -3.511 -7.610 1.00 33.31 H new ATOM 0 HB2 CYS A 3 6.463 -5.490 -8.493 1.00 24.34 H new ATOM 0 HB3 CYS A 3 6.621 -5.128 -6.786 1.00 24.34 H new ATOM 36 N HIS A 4 3.617 -3.492 -9.520 1.00 21.41 N ATOM 37 CA HIS A 4 2.737 -3.406 -10.701 1.00 0.01 C ATOM 38 C HIS A 4 3.367 -4.032 -11.952 1.00 22.21 C ATOM 39 O HIS A 4 2.696 -4.221 -12.968 1.00 43.33 O ATOM 40 CB HIS A 4 2.298 -1.943 -10.949 1.00 54.21 C ATOM 41 CG HIS A 4 1.330 -1.743 -12.086 1.00 24.30 C ATOM 42 ND1 HIS A 4 1.595 -0.937 -13.163 1.00 70.01 N ATOM 43 CD2 HIS A 4 0.087 -2.230 -12.285 1.00 71.13 C ATOM 44 CE1 HIS A 4 0.563 -0.933 -13.973 1.00 51.22 C ATOM 45 NE2 HIS A 4 -0.368 -1.711 -13.466 1.00 63.45 N ATOM 0 H HIS A 4 3.949 -2.585 -9.192 1.00 21.41 H new ATOM 0 HA HIS A 4 1.846 -3.996 -10.485 1.00 0.01 H new ATOM 0 HB2 HIS A 4 1.844 -1.558 -10.036 1.00 54.21 H new ATOM 0 HB3 HIS A 4 3.187 -1.342 -11.141 1.00 54.21 H new ATOM 0 HD2 HIS A 4 -0.449 -2.904 -11.633 1.00 71.13 H new ATOM 0 HE1 HIS A 4 0.490 -0.383 -14.900 1.00 51.22 H new ATOM 0 HE2 HIS A 4 -1.279 -1.897 -13.884 1.00 63.45 H new ATOM 54 N ARG A 5 4.650 -4.332 -11.884 1.00 1.22 N ATOM 55 CA ARG A 5 5.315 -5.069 -12.942 1.00 55.21 C ATOM 56 C ARG A 5 4.672 -6.464 -13.044 1.00 55.12 C ATOM 57 O ARG A 5 4.487 -7.013 -14.134 1.00 23.50 O ATOM 58 CB ARG A 5 6.811 -5.188 -12.628 1.00 65.22 C ATOM 59 CG ARG A 5 7.617 -5.974 -13.650 1.00 11.41 C ATOM 60 CD ARG A 5 7.613 -5.313 -15.018 1.00 30.20 C ATOM 61 NE ARG A 5 8.362 -6.115 -15.984 1.00 50.02 N ATOM 62 CZ ARG A 5 8.692 -5.742 -17.228 1.00 62.33 C ATOM 63 NH1 ARG A 5 8.404 -4.520 -17.672 1.00 32.12 N ATOM 64 NH2 ARG A 5 9.331 -6.594 -18.011 1.00 50.01 N ATOM 0 H ARG A 5 5.255 -4.075 -11.104 1.00 1.22 H new ATOM 0 HA ARG A 5 5.206 -4.548 -13.893 1.00 55.21 H new ATOM 0 HB2 ARG A 5 7.232 -4.186 -12.547 1.00 65.22 H new ATOM 0 HB3 ARG A 5 6.927 -5.662 -11.653 1.00 65.22 H new ATOM 0 HG2 ARG A 5 8.644 -6.074 -13.300 1.00 11.41 H new ATOM 0 HG3 ARG A 5 7.209 -6.981 -13.734 1.00 11.41 H new ATOM 0 HD2 ARG A 5 6.587 -5.186 -15.362 1.00 30.20 H new ATOM 0 HD3 ARG A 5 8.051 -4.318 -14.947 1.00 30.20 H new ATOM 0 HE ARG A 5 8.661 -7.043 -15.684 1.00 50.02 H new ATOM 0 HH11 ARG A 5 7.927 -3.855 -17.063 1.00 32.12 H new ATOM 0 HH12 ARG A 5 8.661 -4.249 -18.621 1.00 32.12 H new ATOM 0 HH21 ARG A 5 9.568 -7.524 -17.666 1.00 50.01 H new ATOM 0 HH22 ARG A 5 9.587 -6.321 -18.960 1.00 50.01 H new ATOM 78 N GLN A 6 4.278 -6.975 -11.903 1.00 24.32 N ATOM 79 CA GLN A 6 3.629 -8.250 -11.787 1.00 71.53 C ATOM 80 C GLN A 6 2.190 -8.020 -11.352 1.00 10.21 C ATOM 81 O GLN A 6 1.682 -6.896 -11.420 1.00 31.41 O ATOM 82 CB GLN A 6 4.346 -9.111 -10.744 1.00 13.02 C ATOM 83 CG GLN A 6 5.784 -9.460 -11.082 1.00 75.24 C ATOM 84 CD GLN A 6 6.432 -10.307 -10.007 1.00 73.21 C ATOM 85 OE1 GLN A 6 6.111 -10.201 -8.834 1.00 23.23 O ATOM 86 NE2 GLN A 6 7.329 -11.171 -10.402 1.00 31.21 N ATOM 0 H GLN A 6 4.405 -6.500 -11.009 1.00 24.32 H new ATOM 0 HA GLN A 6 3.657 -8.766 -12.747 1.00 71.53 H new ATOM 0 HB2 GLN A 6 4.330 -8.587 -9.788 1.00 13.02 H new ATOM 0 HB3 GLN A 6 3.785 -10.036 -10.610 1.00 13.02 H new ATOM 0 HG2 GLN A 6 5.813 -9.995 -12.031 1.00 75.24 H new ATOM 0 HG3 GLN A 6 6.358 -8.543 -11.215 1.00 75.24 H new ATOM 0 HE21 GLN A 6 7.575 -11.235 -11.390 1.00 31.21 H new ATOM 0 HE22 GLN A 6 7.783 -11.782 -9.723 1.00 31.21 H new ATOM 95 N LEU A 7 1.540 -9.066 -10.934 1.00 55.02 N ATOM 96 CA LEU A 7 0.192 -8.995 -10.415 1.00 54.34 C ATOM 97 C LEU A 7 0.282 -9.152 -8.907 1.00 24.20 C ATOM 98 O LEU A 7 -0.674 -8.909 -8.156 1.00 52.42 O ATOM 99 CB LEU A 7 -0.609 -10.157 -10.983 1.00 73.05 C ATOM 100 CG LEU A 7 -2.088 -10.205 -10.627 1.00 42.43 C ATOM 101 CD1 LEU A 7 -2.845 -9.062 -11.273 1.00 23.34 C ATOM 102 CD2 LEU A 7 -2.673 -11.537 -11.015 1.00 52.31 C ATOM 0 H LEU A 7 1.930 -10.008 -10.941 1.00 55.02 H new ATOM 0 HA LEU A 7 -0.286 -8.053 -10.683 1.00 54.34 H new ATOM 0 HB2 LEU A 7 -0.521 -10.133 -12.069 1.00 73.05 H new ATOM 0 HB3 LEU A 7 -0.147 -11.085 -10.647 1.00 73.05 H new ATOM 0 HG LEU A 7 -2.186 -10.089 -9.548 1.00 42.43 H new ATOM 0 HD11 LEU A 7 -3.899 -9.123 -11.000 1.00 23.34 H new ATOM 0 HD12 LEU A 7 -2.435 -8.113 -10.927 1.00 23.34 H new ATOM 0 HD13 LEU A 7 -2.746 -9.127 -12.357 1.00 23.34 H new ATOM 0 HD21 LEU A 7 -3.731 -11.559 -10.755 1.00 52.31 H new ATOM 0 HD22 LEU A 7 -2.560 -11.685 -12.089 1.00 52.31 H new ATOM 0 HD23 LEU A 7 -2.152 -12.332 -10.482 1.00 52.31 H new ATOM 114 N LEU A 8 1.441 -9.550 -8.487 1.00 45.43 N ATOM 115 CA LEU A 8 1.731 -9.851 -7.129 1.00 12.12 C ATOM 116 C LEU A 8 2.102 -8.576 -6.369 1.00 75.14 C ATOM 117 O LEU A 8 2.372 -7.522 -6.956 1.00 23.13 O ATOM 118 CB LEU A 8 2.885 -10.874 -7.085 1.00 33.14 C ATOM 119 CG LEU A 8 3.270 -11.438 -5.714 1.00 4.45 C ATOM 120 CD1 LEU A 8 2.114 -12.217 -5.100 1.00 13.32 C ATOM 121 CD2 LEU A 8 4.506 -12.312 -5.831 1.00 72.55 C ATOM 0 H LEU A 8 2.240 -9.678 -9.109 1.00 45.43 H new ATOM 0 HA LEU A 8 0.851 -10.278 -6.647 1.00 12.12 H new ATOM 0 HB2 LEU A 8 2.620 -11.710 -7.732 1.00 33.14 H new ATOM 0 HB3 LEU A 8 3.769 -10.405 -7.517 1.00 33.14 H new ATOM 0 HG LEU A 8 3.498 -10.602 -5.052 1.00 4.45 H new ATOM 0 HD11 LEU A 8 2.414 -12.607 -4.127 1.00 13.32 H new ATOM 0 HD12 LEU A 8 1.255 -11.557 -4.978 1.00 13.32 H new ATOM 0 HD13 LEU A 8 1.845 -13.045 -5.755 1.00 13.32 H new ATOM 0 HD21 LEU A 8 4.768 -12.706 -4.849 1.00 72.55 H new ATOM 0 HD22 LEU A 8 4.304 -13.139 -6.511 1.00 72.55 H new ATOM 0 HD23 LEU A 8 5.335 -11.719 -6.217 1.00 72.55 H new ATOM 133 N CYS A 9 2.071 -8.659 -5.087 1.00 31.24 N ATOM 134 CA CYS A 9 2.481 -7.588 -4.263 1.00 32.32 C ATOM 135 C CYS A 9 3.797 -7.975 -3.644 1.00 21.20 C ATOM 136 O CYS A 9 3.891 -8.990 -2.957 1.00 12.12 O ATOM 137 CB CYS A 9 1.425 -7.295 -3.201 1.00 54.32 C ATOM 138 SG CYS A 9 -0.189 -6.758 -3.886 1.00 4.40 S ATOM 0 H CYS A 9 1.756 -9.485 -4.578 1.00 31.24 H new ATOM 0 HA CYS A 9 2.601 -6.674 -4.844 1.00 32.32 H new ATOM 0 HB2 CYS A 9 1.273 -8.190 -2.597 1.00 54.32 H new ATOM 0 HB3 CYS A 9 1.801 -6.520 -2.533 1.00 54.32 H new ATOM 143 N CYS A 10 4.803 -7.189 -3.891 1.00 70.34 N ATOM 144 CA CYS A 10 6.123 -7.512 -3.455 1.00 13.41 C ATOM 145 C CYS A 10 6.419 -6.802 -2.159 1.00 71.31 C ATOM 146 O CYS A 10 6.467 -5.569 -2.107 1.00 51.42 O ATOM 147 CB CYS A 10 7.158 -7.119 -4.534 1.00 11.43 C ATOM 148 SG CYS A 10 7.033 -8.029 -6.131 1.00 32.33 S ATOM 0 H CYS A 10 4.729 -6.308 -4.400 1.00 70.34 H new ATOM 0 HA CYS A 10 6.190 -8.588 -3.293 1.00 13.41 H new ATOM 0 HB2 CYS A 10 7.058 -6.053 -4.736 1.00 11.43 H new ATOM 0 HB3 CYS A 10 8.157 -7.274 -4.126 1.00 11.43 H new