USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 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+ 180:sc= 0.299 (180deg=0.299) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -1.17 K(o=-1.2,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.200 -2.684 -0.255 1.00 32.53 N ATOM 2 CA GLU A 1 2.702 -2.335 -1.570 1.00 3.23 C ATOM 3 C GLU A 1 2.769 -3.541 -2.505 1.00 60.42 C ATOM 4 O GLU A 1 3.061 -4.668 -2.073 1.00 45.41 O ATOM 5 CB GLU A 1 3.467 -1.130 -2.176 1.00 64.35 C ATOM 6 CG GLU A 1 4.961 -1.326 -2.394 1.00 3.41 C ATOM 7 CD GLU A 1 5.758 -1.367 -1.114 1.00 73.04 C ATOM 8 OE1 GLU A 1 6.203 -0.294 -0.635 1.00 15.42 O ATOM 9 OE2 GLU A 1 5.951 -2.463 -0.552 1.00 23.41 O ATOM 0 H1 GLU A 1 3.147 -1.853 0.368 1.00 32.53 H new ATOM 0 H2 GLU A 1 2.622 -3.452 0.143 1.00 32.53 H new ATOM 0 H3 GLU A 1 4.189 -2.998 -0.330 1.00 32.53 H new ATOM 0 HA GLU A 1 1.660 -2.035 -1.457 1.00 3.23 H new ATOM 0 HB2 GLU A 1 3.010 -0.880 -3.134 1.00 64.35 H new ATOM 0 HB3 GLU A 1 3.326 -0.270 -1.522 1.00 64.35 H new ATOM 0 HG2 GLU A 1 5.121 -2.255 -2.942 1.00 3.41 H new ATOM 0 HG3 GLU A 1 5.337 -0.518 -3.021 1.00 3.41 H new ATOM 16 N CYS A 2 2.471 -3.318 -3.750 1.00 45.11 N ATOM 17 CA CYS A 2 2.501 -4.349 -4.732 1.00 30.22 C ATOM 18 C CYS A 2 3.551 -4.020 -5.760 1.00 4.44 C ATOM 19 O CYS A 2 3.986 -2.872 -5.861 1.00 65.33 O ATOM 20 CB CYS A 2 1.117 -4.487 -5.390 1.00 64.31 C ATOM 21 SG CYS A 2 -0.231 -4.890 -4.216 1.00 1.01 S ATOM 0 H CYS A 2 2.198 -2.404 -4.112 1.00 45.11 H new ATOM 0 HA CYS A 2 2.750 -5.301 -4.262 1.00 30.22 H new ATOM 0 HB2 CYS A 2 0.874 -3.555 -5.900 1.00 64.31 H new ATOM 0 HB3 CYS A 2 1.165 -5.264 -6.153 1.00 64.31 H new ATOM 26 N CYS A 3 3.989 -5.005 -6.502 1.00 34.14 N ATOM 27 CA CYS A 3 4.908 -4.761 -7.560 1.00 21.11 C ATOM 28 C CYS A 3 4.109 -4.758 -8.840 1.00 14.32 C ATOM 29 O CYS A 3 3.715 -5.791 -9.346 1.00 72.12 O ATOM 30 CB CYS A 3 6.079 -5.774 -7.541 1.00 21.50 C ATOM 31 SG CYS A 3 5.590 -7.513 -7.224 1.00 13.02 S ATOM 0 H CYS A 3 3.718 -5.981 -6.385 1.00 34.14 H new ATOM 0 HA CYS A 3 5.400 -3.794 -7.452 1.00 21.11 H new ATOM 0 HB2 CYS A 3 6.597 -5.726 -8.499 1.00 21.50 H new ATOM 0 HB3 CYS A 3 6.793 -5.468 -6.777 1.00 21.50 H new ATOM 36 N HIS A 4 3.845 -3.556 -9.327 1.00 71.01 N ATOM 37 CA HIS A 4 2.925 -3.304 -10.439 1.00 63.44 C ATOM 38 C HIS A 4 3.440 -3.876 -11.755 1.00 24.20 C ATOM 39 O HIS A 4 2.707 -3.985 -12.729 1.00 15.02 O ATOM 40 CB HIS A 4 2.658 -1.800 -10.560 1.00 33.31 C ATOM 41 CG HIS A 4 1.407 -1.470 -11.311 1.00 23.42 C ATOM 42 ND1 HIS A 4 0.192 -1.398 -10.694 1.00 55.43 N ATOM 43 CD2 HIS A 4 1.180 -1.209 -12.618 1.00 1.22 C ATOM 44 CE1 HIS A 4 -0.731 -1.113 -11.576 1.00 12.53 C ATOM 45 NE2 HIS A 4 -0.159 -0.992 -12.749 1.00 63.41 N ATOM 0 H HIS A 4 4.270 -2.706 -8.956 1.00 71.01 H new ATOM 0 HA HIS A 4 1.988 -3.818 -10.222 1.00 63.44 H new ATOM 0 HB2 HIS A 4 2.596 -1.369 -9.561 1.00 33.31 H new ATOM 0 HB3 HIS A 4 3.505 -1.328 -11.058 1.00 33.31 H new ATOM 0 HD2 HIS A 4 1.918 -1.178 -13.406 1.00 1.22 H new ATOM 0 HE1 HIS A 4 -1.785 -0.997 -11.372 1.00 12.53 H new ATOM 0 HE2 HIS A 4 -0.640 -0.771 -13.621 1.00 63.41 H new ATOM 54 N ARG A 5 4.701 -4.234 -11.772 1.00 11.35 N ATOM 55 CA ARG A 5 5.302 -4.902 -12.917 1.00 13.11 C ATOM 56 C ARG A 5 4.833 -6.373 -12.980 1.00 64.21 C ATOM 57 O ARG A 5 5.163 -7.120 -13.916 1.00 23.32 O ATOM 58 CB ARG A 5 6.831 -4.825 -12.830 1.00 12.22 C ATOM 59 CG ARG A 5 7.427 -5.474 -11.579 1.00 73.13 C ATOM 60 CD ARG A 5 8.941 -5.354 -11.558 1.00 41.24 C ATOM 61 NE ARG A 5 9.560 -6.005 -12.723 1.00 43.33 N ATOM 62 CZ ARG A 5 10.834 -5.834 -13.125 1.00 63.00 C ATOM 63 NH1 ARG A 5 11.643 -5.001 -12.472 1.00 42.43 N ATOM 64 NH2 ARG A 5 11.276 -6.479 -14.203 1.00 53.12 N ATOM 0 H ARG A 5 5.345 -4.074 -10.997 1.00 11.35 H new ATOM 0 HA ARG A 5 4.983 -4.399 -13.830 1.00 13.11 H new ATOM 0 HB2 ARG A 5 7.257 -5.304 -13.711 1.00 12.22 H new ATOM 0 HB3 ARG A 5 7.132 -3.778 -12.860 1.00 12.22 H new ATOM 0 HG2 ARG A 5 7.011 -5.001 -10.689 1.00 73.13 H new ATOM 0 HG3 ARG A 5 7.144 -6.526 -11.543 1.00 73.13 H new ATOM 0 HD2 ARG A 5 9.221 -4.301 -11.539 1.00 41.24 H new ATOM 0 HD3 ARG A 5 9.328 -5.803 -10.643 1.00 41.24 H new ATOM 0 HE ARG A 5 8.977 -6.637 -13.271 1.00 43.33 H new ATOM 0 HH11 ARG A 5 11.299 -4.487 -11.661 1.00 42.43 H new ATOM 0 HH12 ARG A 5 12.607 -4.877 -12.783 1.00 42.43 H new ATOM 0 HH21 ARG A 5 10.651 -7.098 -14.719 1.00 53.12 H new ATOM 0 HH22 ARG A 5 12.240 -6.354 -14.513 1.00 53.12 H new ATOM 78 N GLN A 6 4.093 -6.761 -11.962 1.00 15.22 N ATOM 79 CA GLN A 6 3.534 -8.071 -11.797 1.00 74.22 C ATOM 80 C GLN A 6 2.098 -7.905 -11.285 1.00 45.33 C ATOM 81 O GLN A 6 1.582 -6.778 -11.217 1.00 5.31 O ATOM 82 CB GLN A 6 4.338 -8.850 -10.752 1.00 42.53 C ATOM 83 CG GLN A 6 5.799 -9.070 -11.089 1.00 2.33 C ATOM 84 CD GLN A 6 6.528 -9.844 -10.009 1.00 34.51 C ATOM 85 OE1 GLN A 6 7.723 -9.662 -9.796 1.00 70.10 O ATOM 86 NE2 GLN A 6 5.834 -10.726 -9.341 1.00 70.23 N ATOM 0 H GLN A 6 3.858 -6.133 -11.193 1.00 15.22 H new ATOM 0 HA GLN A 6 3.557 -8.610 -12.744 1.00 74.22 H new ATOM 0 HB2 GLN A 6 4.278 -8.319 -9.802 1.00 42.53 H new ATOM 0 HB3 GLN A 6 3.866 -9.821 -10.605 1.00 42.53 H new ATOM 0 HG2 GLN A 6 5.875 -9.609 -12.033 1.00 2.33 H new ATOM 0 HG3 GLN A 6 6.286 -8.105 -11.233 1.00 2.33 H new ATOM 0 HE21 GLN A 6 4.842 -10.853 -9.542 1.00 70.23 H new ATOM 0 HE22 GLN A 6 6.284 -11.288 -8.618 1.00 70.23 H new ATOM 95 N LEU A 7 1.472 -8.997 -10.919 1.00 11.22 N ATOM 96 CA LEU A 7 0.137 -8.960 -10.360 1.00 34.20 C ATOM 97 C LEU A 7 0.286 -9.103 -8.843 1.00 14.13 C ATOM 98 O LEU A 7 -0.433 -8.459 -8.055 1.00 61.25 O ATOM 99 CB LEU A 7 -0.707 -10.122 -10.968 1.00 23.14 C ATOM 100 CG LEU A 7 -2.257 -10.099 -10.796 1.00 42.41 C ATOM 101 CD1 LEU A 7 -2.701 -10.357 -9.360 1.00 13.43 C ATOM 102 CD2 LEU A 7 -2.831 -8.785 -11.305 1.00 1.12 C ATOM 0 H LEU A 7 1.869 -9.933 -10.998 1.00 11.22 H new ATOM 0 HA LEU A 7 -0.379 -8.028 -10.592 1.00 34.20 H new ATOM 0 HB2 LEU A 7 -0.495 -10.159 -12.036 1.00 23.14 H new ATOM 0 HB3 LEU A 7 -0.342 -11.055 -10.538 1.00 23.14 H new ATOM 0 HG LEU A 7 -2.650 -10.920 -11.396 1.00 42.41 H new ATOM 0 HD11 LEU A 7 -3.789 -10.328 -9.305 1.00 13.43 H new ATOM 0 HD12 LEU A 7 -2.347 -11.337 -9.040 1.00 13.43 H new ATOM 0 HD13 LEU A 7 -2.284 -9.590 -8.707 1.00 13.43 H new ATOM 0 HD21 LEU A 7 -3.913 -8.787 -11.177 1.00 1.12 H new ATOM 0 HD22 LEU A 7 -2.400 -7.957 -10.741 1.00 1.12 H new ATOM 0 HD23 LEU A 7 -2.591 -8.668 -12.362 1.00 1.12 H new ATOM 114 N LEU A 8 1.261 -9.919 -8.462 1.00 1.35 N ATOM 115 CA LEU A 8 1.596 -10.205 -7.078 1.00 0.30 C ATOM 116 C LEU A 8 2.100 -8.918 -6.379 1.00 4.02 C ATOM 117 O LEU A 8 2.523 -7.962 -7.035 1.00 10.31 O ATOM 118 CB LEU A 8 2.640 -11.376 -7.077 1.00 2.05 C ATOM 119 CG LEU A 8 3.100 -11.998 -5.736 1.00 12.33 C ATOM 120 CD1 LEU A 8 3.596 -13.410 -5.987 1.00 41.32 C ATOM 121 CD2 LEU A 8 4.246 -11.203 -5.127 1.00 3.15 C ATOM 0 H LEU A 8 1.855 -10.412 -9.128 1.00 1.35 H new ATOM 0 HA LEU A 8 0.726 -10.527 -6.505 1.00 0.30 H new ATOM 0 HB2 LEU A 8 2.225 -12.181 -7.683 1.00 2.05 H new ATOM 0 HB3 LEU A 8 3.531 -11.017 -7.591 1.00 2.05 H new ATOM 0 HG LEU A 8 2.252 -11.991 -5.052 1.00 12.33 H new ATOM 0 HD11 LEU A 8 3.922 -13.854 -5.046 1.00 41.32 H new ATOM 0 HD12 LEU A 8 2.790 -14.009 -6.411 1.00 41.32 H new ATOM 0 HD13 LEU A 8 4.433 -13.383 -6.684 1.00 41.32 H new ATOM 0 HD21 LEU A 8 4.548 -11.663 -4.186 1.00 3.15 H new ATOM 0 HD22 LEU A 8 5.091 -11.197 -5.816 1.00 3.15 H new ATOM 0 HD23 LEU A 8 3.921 -10.179 -4.942 1.00 3.15 H new ATOM 133 N CYS A 9 2.052 -8.886 -5.080 1.00 72.03 N ATOM 134 CA CYS A 9 2.451 -7.716 -4.363 1.00 54.21 C ATOM 135 C CYS A 9 3.771 -7.938 -3.667 1.00 23.33 C ATOM 136 O CYS A 9 3.904 -8.813 -2.820 1.00 5.22 O ATOM 137 CB CYS A 9 1.376 -7.334 -3.356 1.00 33.31 C ATOM 138 SG CYS A 9 -0.234 -6.921 -4.117 1.00 64.25 S ATOM 0 H CYS A 9 1.739 -9.661 -4.495 1.00 72.03 H new ATOM 0 HA CYS A 9 2.578 -6.899 -5.073 1.00 54.21 H new ATOM 0 HB2 CYS A 9 1.236 -8.159 -2.657 1.00 33.31 H new ATOM 0 HB3 CYS A 9 1.723 -6.479 -2.775 1.00 33.31 H new ATOM 143 N CYS A 10 4.740 -7.144 -4.035 1.00 44.32 N ATOM 144 CA CYS A 10 6.040 -7.228 -3.463 1.00 73.52 C ATOM 145 C CYS A 10 6.154 -6.160 -2.398 1.00 65.43 C ATOM 146 O CYS A 10 6.270 -4.967 -2.698 1.00 71.44 O ATOM 147 CB CYS A 10 7.100 -7.031 -4.552 1.00 42.31 C ATOM 148 SG CYS A 10 7.007 -8.240 -5.942 1.00 44.22 S ATOM 0 H CYS A 10 4.641 -6.419 -4.745 1.00 44.32 H new ATOM 0 HA CYS A 10 6.201 -8.208 -3.015 1.00 73.52 H new ATOM 0 HB2 CYS A 10 7.003 -6.024 -4.957 1.00 42.31 H new ATOM 0 HB3 CYS A 10 8.088 -7.097 -4.096 1.00 42.31 H new