USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 29 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 18 HIS : no HD1:sc= -3.25 K(o=-3.3,f=-4!) USER MOD Single : A 21 ASN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N HIS A 18 -14.993 -1.574 16.253 1.00 0.00 N ATOM 34 CA HIS A 18 -15.685 -0.832 17.318 1.00 0.00 C ATOM 35 C HIS A 18 -16.455 -1.713 18.304 1.00 0.00 C ATOM 36 O HIS A 18 -15.832 -2.009 19.323 1.00 0.00 O ATOM 37 CB HIS A 18 -16.277 0.465 16.763 1.00 0.00 C ATOM 38 CG HIS A 18 -17.723 0.342 16.279 1.00 0.00 C ATOM 39 ND1 HIS A 18 -18.737 1.141 16.596 1.00 0.00 N ATOM 40 CD2 HIS A 18 -18.168 -0.554 15.403 1.00 0.00 C ATOM 41 CE1 HIS A 18 -19.810 0.781 15.896 1.00 0.00 C ATOM 42 NE2 HIS A 18 -19.414 -0.206 15.098 1.00 0.00 N ATOM 0 HA HIS A 18 -14.984 -0.444 18.057 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -16.229 1.232 17.536 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -15.657 0.808 15.935 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -17.622 -1.401 15.014 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -20.801 1.205 15.963 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -19.980 -0.631 14.364 1.00 0.00 H new ATOM 47 N LEU A 19 -17.780 -1.624 18.381 1.00 0.00 N ATOM 48 CA LEU A 19 -18.758 -2.709 18.542 1.00 0.00 C ATOM 49 C LEU A 19 -18.384 -3.619 19.715 1.00 0.00 C ATOM 50 O LEU A 19 -18.844 -3.629 20.855 1.00 0.00 O ATOM 51 CB LEU A 19 -18.856 -3.547 17.266 1.00 0.00 C ATOM 52 CG LEU A 19 -20.311 -3.769 16.845 1.00 0.00 C ATOM 53 CD1 LEU A 19 -21.147 -2.493 16.965 1.00 0.00 C ATOM 54 CD2 LEU A 19 -20.260 -4.196 15.378 1.00 0.00 C ATOM 0 H LEU A 19 -18.242 -0.716 18.328 1.00 0.00 H new ATOM 0 HA LEU A 19 -19.724 -2.247 18.745 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -18.316 -3.049 16.461 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -18.372 -4.511 17.425 1.00 0.00 H new ATOM 0 HG LEU A 19 -20.777 -4.514 17.490 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -22.172 -2.699 16.656 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -21.142 -2.151 18.000 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -20.723 -1.719 16.325 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -21.273 -4.371 15.015 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -19.793 -3.409 14.786 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -19.678 -5.113 15.286 1.00 0.00 H new ATOM 56 N GLU A 20 -17.310 -4.345 19.419 1.00 0.00 N ATOM 57 CA GLU A 20 -16.615 -5.397 20.174 1.00 0.00 C ATOM 58 C GLU A 20 -15.813 -4.978 21.407 1.00 0.00 C ATOM 59 O GLU A 20 -16.086 -5.526 22.473 1.00 0.00 O ATOM 60 CB GLU A 20 -15.725 -6.008 19.090 1.00 0.00 C ATOM 61 CG GLU A 20 -14.641 -5.263 18.308 1.00 0.00 C ATOM 62 CD GLU A 20 -13.252 -5.463 18.917 1.00 0.00 C ATOM 63 OE1 GLU A 20 -13.013 -6.491 19.586 1.00 0.00 O ATOM 64 OE2 GLU A 20 -12.362 -4.609 18.715 1.00 0.00 O ATOM 0 H GLU A 20 -16.841 -4.192 18.526 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.334 -6.067 20.646 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -15.224 -6.855 19.559 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -16.405 -6.415 18.341 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -14.637 -5.610 17.275 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -14.877 -4.199 18.286 1.00 0.00 H new ATOM 66 N ASN A 21 -15.016 -3.930 21.218 1.00 0.00 N ATOM 67 CA ASN A 21 -14.302 -3.276 22.325 1.00 0.00 C ATOM 68 C ASN A 21 -15.045 -2.082 22.928 1.00 0.00 C ATOM 69 O ASN A 21 -14.942 -2.001 24.151 1.00 0.00 O ATOM 70 CB ASN A 21 -12.968 -2.696 21.852 1.00 0.00 C ATOM 71 CG ASN A 21 -11.830 -3.604 22.323 1.00 0.00 C ATOM 72 OD1 ASN A 21 -11.545 -4.675 21.588 1.00 0.00 O flip ATOM 73 ND2 ASN A 21 -11.093 -3.256 23.244 1.00 0.00 N flip ATOM 0 H ASN A 21 -14.844 -3.509 20.305 1.00 0.00 H new ATOM 0 HA ASN A 21 -14.192 -4.068 23.065 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.958 -2.614 20.765 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.834 -1.690 22.249 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.325 -2.432 23.799 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.250 -3.791 23.453 1.00 0.00 H new ATOM 77 N GLU A 22 -16.083 -1.645 22.221 1.00 0.00 N ATOM 78 CA GLU A 22 -17.110 -0.732 22.744 1.00 0.00 C ATOM 79 C GLU A 22 -17.846 -1.443 23.880 1.00 0.00 C ATOM 80 O GLU A 22 -17.852 -1.024 25.037 1.00 0.00 O ATOM 81 CB GLU A 22 -18.122 -0.173 21.743 1.00 0.00 C ATOM 82 CG GLU A 22 -17.593 0.772 20.662 1.00 0.00 C ATOM 83 CD GLU A 22 -17.509 2.216 21.158 1.00 0.00 C ATOM 84 OE1 GLU A 22 -18.415 2.637 21.909 1.00 0.00 O ATOM 85 OE2 GLU A 22 -16.608 2.900 20.627 1.00 0.00 O ATOM 0 H GLU A 22 -16.242 -1.917 21.251 1.00 0.00 H new ATOM 0 HA GLU A 22 -16.564 0.153 23.072 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.606 -1.015 21.248 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -18.894 0.354 22.303 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -16.605 0.440 20.341 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -18.244 0.725 19.789 1.00 0.00 H new ATOM 87 N VAL A 23 -18.123 -2.725 23.656 1.00 0.00 N ATOM 88 CA VAL A 23 -18.547 -3.598 24.761 1.00 0.00 C ATOM 89 C VAL A 23 -17.424 -4.114 25.662 1.00 0.00 C ATOM 90 O VAL A 23 -17.028 -5.268 25.507 1.00 0.00 O ATOM 91 CB VAL A 23 -19.458 -4.704 24.224 1.00 0.00 C ATOM 92 CG1 VAL A 23 -20.007 -5.650 25.295 1.00 0.00 C ATOM 93 CG2 VAL A 23 -20.725 -4.119 23.597 1.00 0.00 C ATOM 0 H VAL A 23 -18.066 -3.180 22.745 1.00 0.00 H new ATOM 0 HA VAL A 23 -19.119 -2.974 25.448 1.00 0.00 H new ATOM 0 HB VAL A 23 -18.813 -5.236 23.525 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -20.642 -6.402 24.826 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -19.179 -6.142 25.805 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -20.592 -5.081 26.018 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -21.353 -4.928 23.224 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -21.273 -3.550 24.348 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -20.452 -3.461 22.772 1.00 0.00 H new ATOM 95 N ALA A 24 -16.709 -3.168 26.265 1.00 0.00 N ATOM 96 CA ALA A 24 -15.572 -3.172 27.197 1.00 0.00 C ATOM 97 C ALA A 24 -15.177 -1.729 27.520 1.00 0.00 C ATOM 98 O ALA A 24 -14.508 -1.527 28.532 1.00 0.00 O ATOM 99 CB ALA A 24 -14.339 -3.950 26.730 1.00 0.00 C ATOM 0 H ALA A 24 -16.962 -2.198 26.075 1.00 0.00 H new ATOM 0 HA ALA A 24 -15.924 -3.703 28.081 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.561 -3.889 27.490 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -14.607 -4.994 26.569 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.970 -3.522 25.798 1.00 0.00 H new ATOM 101 N ARG A 25 -15.327 -0.829 26.551 1.00 0.00 N ATOM 102 CA ARG A 25 -15.250 0.615 26.812 1.00 0.00 C ATOM 103 C ARG A 25 -16.449 1.160 27.591 1.00 0.00 C ATOM 104 O ARG A 25 -16.265 1.477 28.764 1.00 0.00 O ATOM 105 CB ARG A 25 -15.018 1.203 25.420 1.00 0.00 C ATOM 106 CG ARG A 25 -13.815 0.854 24.540 1.00 0.00 C ATOM 107 CD ARG A 25 -13.787 1.884 23.410 1.00 0.00 C ATOM 108 NE ARG A 25 -12.947 3.031 23.785 1.00 0.00 N ATOM 109 CZ ARG A 25 -11.672 3.235 23.426 1.00 0.00 C ATOM 110 NH1 ARG A 25 -11.037 2.411 22.581 1.00 0.00 N ATOM 111 NH2 ARG A 25 -11.095 4.392 23.780 1.00 0.00 N ATOM 0 H ARG A 25 -15.503 -1.070 25.576 1.00 0.00 H new ATOM 0 HA ARG A 25 -14.447 0.899 27.492 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -15.905 0.962 24.835 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -15.002 2.286 25.544 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.891 0.886 25.117 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.907 -0.156 24.141 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.402 1.425 22.500 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.800 2.222 23.192 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.377 3.742 24.377 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.525 1.603 22.193 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.066 2.592 22.326 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.625 5.086 24.307 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.126 4.578 23.522 1.00 0.00 H new ATOM 118 N LEU A 26 -17.619 1.326 26.979 1.00 0.00 N ATOM 119 CA LEU A 26 -18.956 1.299 27.591 1.00 0.00 C ATOM 120 C LEU A 26 -19.338 1.896 28.947 1.00 0.00 C ATOM 121 O LEU A 26 -19.410 3.110 29.126 1.00 0.00 O ATOM 122 CB LEU A 26 -19.639 -0.051 27.370 1.00 0.00 C ATOM 123 CG LEU A 26 -20.972 0.042 26.625 1.00 0.00 C ATOM 124 CD1 LEU A 26 -20.764 0.933 25.398 1.00 0.00 C ATOM 125 CD2 LEU A 26 -21.423 -1.355 26.194 1.00 0.00 C ATOM 0 H LEU A 26 -17.667 1.495 25.974 1.00 0.00 H new ATOM 0 HA LEU A 26 -19.334 2.142 27.013 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -18.966 -0.700 26.810 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -19.807 -0.525 28.337 1.00 0.00 H new ATOM 0 HG LEU A 26 -21.742 0.465 27.270 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -21.700 1.017 24.847 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.441 1.924 25.718 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -20.002 0.494 24.754 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -22.373 -1.283 25.664 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.672 -1.793 25.536 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -21.546 -1.986 27.075 1.00 0.00 H new ATOM 127 N LYS A 27 -18.851 1.067 29.867 1.00 0.00 N ATOM 128 CA LYS A 27 -19.033 1.251 31.314 1.00 0.00 C ATOM 129 C LYS A 27 -17.976 2.174 31.923 1.00 0.00 C ATOM 130 O LYS A 27 -18.348 2.921 32.827 1.00 0.00 O ATOM 131 CB LYS A 27 -18.942 -0.201 31.788 1.00 0.00 C ATOM 132 CG LYS A 27 -19.501 -0.350 33.204 1.00 0.00 C ATOM 133 CD LYS A 27 -20.222 -1.652 33.563 1.00 0.00 C ATOM 134 CE LYS A 27 -20.675 -1.610 35.024 1.00 0.00 C ATOM 135 NZ LYS A 27 -21.174 -2.893 35.536 1.00 0.00 N ATOM 0 H LYS A 27 -18.310 0.235 29.630 1.00 0.00 H new ATOM 0 HA LYS A 27 -19.958 1.749 31.606 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -19.495 -0.846 31.105 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.903 -0.530 31.767 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -18.675 -0.223 33.903 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -20.194 0.473 33.377 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -21.083 -1.793 32.910 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -19.558 -2.502 33.403 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -19.839 -1.285 35.643 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -21.459 -0.860 35.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -21.461 -2.782 36.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -21.993 -3.197 34.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -20.423 -3.609 35.470 1.00 0.00 H new ATOM 140 N LYS A 28 -16.867 2.472 31.252 1.00 0.00 N ATOM 141 CA LYS A 28 -15.863 3.486 31.608 1.00 0.00 C ATOM 142 C LYS A 28 -16.098 4.864 30.988 1.00 0.00 C ATOM 143 O LYS A 28 -15.156 5.621 30.755 1.00 0.00 O ATOM 144 CB LYS A 28 -14.512 2.926 31.154 1.00 0.00 C ATOM 145 CG LYS A 28 -14.079 1.700 31.960 1.00 0.00 C ATOM 146 CD LYS A 28 -12.787 1.145 31.359 1.00 0.00 C ATOM 147 CE LYS A 28 -12.231 0.105 32.334 1.00 0.00 C ATOM 148 NZ LYS A 28 -13.016 -1.138 32.331 1.00 0.00 N ATOM 0 H LYS A 28 -16.625 1.984 30.390 1.00 0.00 H new ATOM 0 HA LYS A 28 -15.915 3.661 32.683 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.570 2.660 30.099 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.752 3.702 31.245 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.923 1.971 33.004 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.861 0.941 31.941 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.981 0.693 30.386 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.064 1.945 31.200 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.197 -0.120 32.071 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.220 0.523 33.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.602 -1.812 33.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.997 -0.930 32.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.006 -1.553 31.377 1.00 0.00 H new ATOM 153 N LEU A 29 -17.337 5.064 30.548 1.00 0.00 N ATOM 154 CA LEU A 29 -17.687 6.276 29.794 1.00 0.00 C ATOM 155 C LEU A 29 -19.153 6.633 30.049 1.00 0.00 C ATOM 156 O LEU A 29 -19.325 7.725 30.587 1.00 0.00 O ATOM 157 CB LEU A 29 -17.301 6.007 28.338 1.00 0.00 C ATOM 158 CG LEU A 29 -18.038 6.977 27.411 1.00 0.00 C ATOM 159 CD1 LEU A 29 -17.582 8.437 27.453 1.00 0.00 C ATOM 160 CD2 LEU A 29 -18.059 6.666 25.913 1.00 0.00 C ATOM 0 H LEU A 29 -18.110 4.415 30.695 1.00 0.00 H new ATOM 0 HA LEU A 29 -17.144 7.167 30.110 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -16.224 6.119 28.212 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -17.548 4.979 28.072 1.00 0.00 H new ATOM 0 HG LEU A 29 -19.022 6.826 27.856 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -18.178 9.024 26.754 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -17.713 8.830 28.461 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -16.530 8.498 27.173 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -18.617 7.441 25.388 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -17.038 6.634 25.534 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -18.537 5.700 25.749 1.00 0.00 H new ATOM 162 N VAL A 30 -20.099 5.700 29.983 1.00 0.00 N ATOM 163 CA VAL A 30 -21.525 6.048 30.056 1.00 0.00 C ATOM 164 C VAL A 30 -22.226 5.934 31.411 1.00 0.00 C ATOM 165 O VAL A 30 -22.345 6.966 32.070 1.00 0.00 O ATOM 166 CB VAL A 30 -22.301 5.558 28.832 1.00 0.00 C ATOM 167 CG1 VAL A 30 -23.572 6.370 28.570 1.00 0.00 C ATOM 168 CG2 VAL A 30 -21.561 5.470 27.494 1.00 0.00 C ATOM 0 H VAL A 30 -19.912 4.703 29.880 1.00 0.00 H new ATOM 0 HA VAL A 30 -21.533 7.136 29.994 1.00 0.00 H new ATOM 0 HB VAL A 30 -22.507 4.535 29.147 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -24.080 5.976 27.690 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -24.234 6.299 29.433 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -23.308 7.414 28.400 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -22.242 5.107 26.724 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -21.193 6.458 27.216 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -20.720 4.782 27.588 1.00 0.00 H new