USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 2 LYS NZ :NH3+ 165:sc= -0.0205 (180deg=-0.266) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -2.88! C(o=-2.9!,f=-7.8!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 15.035 -0.615 -2.972 1.00 13.72 N ATOM 19 CA LYS A 2 14.669 -0.900 -1.589 1.00 13.19 C ATOM 20 C LYS A 2 15.903 -0.953 -0.697 1.00 12.05 C ATOM 21 O LYS A 2 15.851 -1.477 0.416 1.00 11.96 O ATOM 22 CB LYS A 2 13.912 -2.227 -1.503 1.00 13.87 C ATOM 23 CG LYS A 2 12.674 -2.281 -2.383 1.00 14.32 C ATOM 24 CD LYS A 2 11.898 -3.568 -2.168 1.00 15.08 C ATOM 25 CE LYS A 2 10.700 -3.659 -3.098 1.00 15.61 C ATOM 26 NZ LYS A 2 11.110 -3.689 -4.529 1.00 16.09 N ATOM 0 HA LYS A 2 14.023 -0.094 -1.240 1.00 13.19 H new ATOM 0 HB2 LYS A 2 14.584 -3.038 -1.786 1.00 13.87 H new ATOM 0 HB3 LYS A 2 13.619 -2.402 -0.468 1.00 13.87 H new ATOM 0 HG2 LYS A 2 12.033 -1.427 -2.165 1.00 14.32 H new ATOM 0 HG3 LYS A 2 12.966 -2.201 -3.430 1.00 14.32 H new ATOM 0 HD2 LYS A 2 12.555 -4.422 -2.335 1.00 15.08 H new ATOM 0 HD3 LYS A 2 11.561 -3.622 -1.133 1.00 15.08 H new ATOM 0 HE2 LYS A 2 10.127 -4.557 -2.865 1.00 15.61 H new ATOM 0 HE3 LYS A 2 10.042 -2.807 -2.927 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 10.309 -4.003 -5.113 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 11.403 -2.736 -4.826 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 11.905 -4.349 -4.649 1.00 16.09 H new ATOM 40 N LEU A 3 17.009 -0.404 -1.187 1.00 11.32 N ATOM 41 CA LEU A 3 18.250 -0.396 -0.428 1.00 10.29 C ATOM 42 C LEU A 3 19.064 0.849 -0.737 1.00 9.21 C ATOM 43 O LEU A 3 20.276 0.896 -0.526 1.00 9.00 O ATOM 44 CB LEU A 3 19.063 -1.648 -0.733 1.00 10.27 C ATOM 45 CG LEU A 3 20.168 -1.965 0.273 1.00 10.39 C ATOM 46 CD1 LEU A 3 19.584 -2.582 1.535 1.00 10.65 C ATOM 47 CD2 LEU A 3 21.200 -2.888 -0.353 1.00 10.84 C ATOM 0 H LEU A 3 17.070 0.039 -2.104 1.00 11.32 H new ATOM 0 HA LEU A 3 18.002 -0.387 0.633 1.00 10.29 H new ATOM 0 HB2 LEU A 3 18.384 -2.499 -0.784 1.00 10.27 H new ATOM 0 HB3 LEU A 3 19.512 -1.539 -1.720 1.00 10.27 H new ATOM 0 HG LEU A 3 20.663 -1.034 0.551 1.00 10.39 H new ATOM 0 HD11 LEU A 3 20.387 -2.800 2.239 1.00 10.65 H new ATOM 0 HD12 LEU A 3 18.882 -1.883 1.991 1.00 10.65 H new ATOM 0 HD13 LEU A 3 19.063 -3.505 1.281 1.00 10.65 H new ATOM 0 HD21 LEU A 3 21.982 -3.106 0.374 1.00 10.84 H new ATOM 0 HD22 LEU A 3 20.719 -3.817 -0.659 1.00 10.84 H new ATOM 0 HD23 LEU A 3 21.640 -2.404 -1.225 1.00 10.84 H new ATOM 59 N LYS A 4 18.371 1.856 -1.229 1.00 8.75 N ATOM 60 CA LYS A 4 18.996 3.128 -1.574 1.00 7.88 C ATOM 61 C LYS A 4 18.875 4.118 -0.419 1.00 6.56 C ATOM 62 O LYS A 4 19.227 5.289 -0.551 1.00 6.12 O ATOM 63 CB LYS A 4 18.355 3.715 -2.834 1.00 8.37 C ATOM 64 CG LYS A 4 18.389 2.778 -4.033 1.00 9.77 C ATOM 65 CD LYS A 4 19.814 2.417 -4.420 1.00 10.39 C ATOM 66 CE LYS A 4 19.849 1.519 -5.646 1.00 11.36 C ATOM 67 NZ LYS A 4 21.236 1.101 -5.988 1.00 12.01 N ATOM 0 H LYS A 4 17.366 1.822 -1.402 1.00 8.75 H new ATOM 0 HA LYS A 4 20.053 2.945 -1.768 1.00 7.88 H new ATOM 0 HB2 LYS A 4 17.319 3.974 -2.616 1.00 8.37 H new ATOM 0 HB3 LYS A 4 18.868 4.641 -3.094 1.00 8.37 H new ATOM 0 HG2 LYS A 4 17.833 1.870 -3.802 1.00 9.77 H new ATOM 0 HG3 LYS A 4 17.890 3.250 -4.879 1.00 9.77 H new ATOM 0 HD2 LYS A 4 20.380 3.327 -4.618 1.00 10.39 H new ATOM 0 HD3 LYS A 4 20.302 1.914 -3.585 1.00 10.39 H new ATOM 0 HE2 LYS A 4 19.237 0.635 -5.466 1.00 11.36 H new ATOM 0 HE3 LYS A 4 19.409 2.044 -6.494 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 21.217 0.490 -6.829 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 21.814 1.943 -6.185 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 21.648 0.577 -5.189 1.00 12.01 H new ATOM 81 N GLN A 5 18.373 3.632 0.715 1.00 6.18 N ATOM 82 CA GLN A 5 18.204 4.468 1.897 1.00 5.10 C ATOM 83 C GLN A 5 19.148 4.024 3.012 1.00 4.85 C ATOM 84 O GLN A 5 18.941 4.349 4.182 1.00 5.41 O ATOM 85 CB GLN A 5 16.753 4.407 2.383 1.00 5.37 C ATOM 86 CG GLN A 5 16.287 3.007 2.747 1.00 6.31 C ATOM 87 CD GLN A 5 14.833 2.966 3.171 1.00 6.77 C ATOM 88 OE1 GLN A 5 14.512 3.121 4.349 1.00 6.74 O ATOM 89 NE2 GLN A 5 13.942 2.751 2.210 1.00 7.51 N ATOM 0 H GLN A 5 18.077 2.664 0.838 1.00 6.18 H new ATOM 0 HA GLN A 5 18.447 5.496 1.628 1.00 5.10 H new ATOM 0 HB2 GLN A 5 16.644 5.054 3.253 1.00 5.37 H new ATOM 0 HB3 GLN A 5 16.102 4.806 1.605 1.00 5.37 H new ATOM 0 HG2 GLN A 5 16.430 2.347 1.891 1.00 6.31 H new ATOM 0 HG3 GLN A 5 16.908 2.621 3.555 1.00 6.31 H new ATOM 0 HE21 GLN A 5 14.251 2.628 1.246 1.00 7.51 H new ATOM 0 HE22 GLN A 5 12.948 2.709 2.436 1.00 7.51 H new ATOM 98 N ASP A 6 20.188 3.283 2.638 1.00 4.37 N ATOM 99 CA ASP A 6 21.168 2.792 3.599 1.00 4.44 C ATOM 100 C ASP A 6 22.044 3.937 4.107 1.00 3.95 C ATOM 101 O ASP A 6 21.665 5.104 4.014 1.00 4.03 O ATOM 102 CB ASP A 6 22.034 1.706 2.949 1.00 5.16 C ATOM 103 CG ASP A 6 22.674 0.782 3.969 1.00 6.02 C ATOM 104 OD1 ASP A 6 21.932 0.041 4.646 1.00 6.55 O ATOM 105 OD2 ASP A 6 23.918 0.804 4.092 1.00 6.42 O ATOM 0 H ASP A 6 20.373 3.010 1.673 1.00 4.37 H new ATOM 0 HA ASP A 6 20.640 2.363 4.451 1.00 4.44 H new ATOM 0 HB2 ASP A 6 21.421 1.118 2.266 1.00 5.16 H new ATOM 0 HB3 ASP A 6 22.814 2.178 2.352 1.00 5.16 H new ATOM 110 N ILE A 7 23.211 3.596 4.642 1.00 4.03 N ATOM 111 CA ILE A 7 24.133 4.596 5.171 1.00 4.18 C ATOM 112 C ILE A 7 25.552 4.367 4.646 1.00 4.03 C ATOM 113 O ILE A 7 26.505 5.005 5.094 1.00 4.59 O ATOM 114 CB ILE A 7 24.150 4.574 6.715 1.00 5.06 C ATOM 115 CG1 ILE A 7 22.732 4.381 7.259 1.00 5.77 C ATOM 116 CG2 ILE A 7 24.757 5.862 7.262 1.00 5.52 C ATOM 117 CD1 ILE A 7 22.677 4.177 8.758 1.00 6.57 C ATOM 0 H ILE A 7 23.542 2.634 4.721 1.00 4.03 H new ATOM 0 HA ILE A 7 23.781 5.571 4.833 1.00 4.18 H new ATOM 0 HB ILE A 7 24.766 3.737 7.042 1.00 5.06 H new ATOM 0 HG12 ILE A 7 22.131 5.252 6.998 1.00 5.77 H new ATOM 0 HG13 ILE A 7 22.278 3.521 6.767 1.00 5.77 H new ATOM 0 HG21 ILE A 7 24.761 5.828 8.351 1.00 5.52 H new ATOM 0 HG22 ILE A 7 25.779 5.965 6.899 1.00 5.52 H new ATOM 0 HG23 ILE A 7 24.165 6.714 6.927 1.00 5.52 H new ATOM 0 HD11 ILE A 7 21.641 4.047 9.070 1.00 6.57 H new ATOM 0 HD12 ILE A 7 23.250 3.289 9.026 1.00 6.57 H new ATOM 0 HD13 ILE A 7 23.101 5.047 9.259 1.00 6.57 H new ATOM 129 N LEU A 8 25.685 3.455 3.687 1.00 3.78 N ATOM 130 CA LEU A 8 26.988 3.138 3.106 1.00 4.24 C ATOM 131 C LEU A 8 27.048 3.550 1.642 1.00 4.15 C ATOM 132 O LEU A 8 28.118 3.570 1.032 1.00 4.91 O ATOM 133 CB LEU A 8 27.288 1.639 3.234 1.00 5.10 C ATOM 134 CG LEU A 8 27.815 1.177 4.599 1.00 6.03 C ATOM 135 CD1 LEU A 8 29.133 1.862 4.929 1.00 6.66 C ATOM 136 CD2 LEU A 8 26.788 1.438 5.691 1.00 6.63 C ATOM 0 H LEU A 8 24.908 2.923 3.296 1.00 3.78 H new ATOM 0 HA LEU A 8 27.742 3.700 3.658 1.00 4.24 H new ATOM 0 HB2 LEU A 8 26.376 1.085 3.011 1.00 5.10 H new ATOM 0 HB3 LEU A 8 28.019 1.368 2.473 1.00 5.10 H new ATOM 0 HG LEU A 8 27.992 0.103 4.547 1.00 6.03 H new ATOM 0 HD11 LEU A 8 29.488 1.519 5.901 1.00 6.66 H new ATOM 0 HD12 LEU A 8 29.872 1.617 4.166 1.00 6.66 H new ATOM 0 HD13 LEU A 8 28.985 2.942 4.957 1.00 6.66 H new ATOM 0 HD21 LEU A 8 27.183 1.103 6.650 1.00 6.63 H new ATOM 0 HD22 LEU A 8 26.573 2.505 5.741 1.00 6.63 H new ATOM 0 HD23 LEU A 8 25.871 0.893 5.466 1.00 6.63 H new ATOM 148 N ASN A 9 25.891 3.879 1.083 1.00 3.64 N ATOM 149 CA ASN A 9 25.802 4.290 -0.312 1.00 4.09 C ATOM 150 C ASN A 9 25.324 5.732 -0.422 1.00 3.65 C ATOM 151 O ASN A 9 25.657 6.436 -1.377 1.00 4.39 O ATOM 152 CB ASN A 9 24.852 3.368 -1.078 1.00 4.82 C ATOM 153 CG ASN A 9 23.422 3.471 -0.578 1.00 5.28 C ATOM 154 OD1 ASN A 9 23.181 3.731 0.600 1.00 5.88 O ATOM 155 ND2 ASN A 9 22.466 3.269 -1.477 1.00 5.40 N ATOM 0 H ASN A 9 24.998 3.869 1.576 1.00 3.64 H new ATOM 0 HA ASN A 9 26.798 4.220 -0.750 1.00 4.09 H new ATOM 0 HB2 ASN A 9 24.883 3.618 -2.138 1.00 4.82 H new ATOM 0 HB3 ASN A 9 25.194 2.337 -0.984 1.00 4.82 H new ATOM 0 HD21 ASN A 9 21.486 3.327 -1.201 1.00 5.40 H new ATOM 0 HD22 ASN A 9 22.712 3.056 -2.444 1.00 5.40 H new ATOM 162 N LEU A 10 24.541 6.166 0.561 1.00 2.89 N ATOM 163 CA LEU A 10 24.009 7.524 0.574 1.00 3.16 C ATOM 164 C LEU A 10 23.429 7.858 1.943 1.00 3.00 C ATOM 165 O LEU A 10 22.679 7.071 2.520 1.00 3.34 O ATOM 166 CB LEU A 10 22.934 7.677 -0.505 1.00 4.00 C ATOM 167 CG LEU A 10 22.387 9.095 -0.684 1.00 4.95 C ATOM 168 CD1 LEU A 10 23.473 10.032 -1.188 1.00 5.53 C ATOM 169 CD2 LEU A 10 21.202 9.086 -1.639 1.00 5.82 C ATOM 0 H LEU A 10 24.261 5.596 1.359 1.00 2.89 H new ATOM 0 HA LEU A 10 24.823 8.218 0.365 1.00 3.16 H new ATOM 0 HB2 LEU A 10 23.347 7.341 -1.456 1.00 4.00 H new ATOM 0 HB3 LEU A 10 22.104 7.012 -0.265 1.00 4.00 H new ATOM 0 HG LEU A 10 22.049 9.459 0.286 1.00 4.95 H new ATOM 0 HD11 LEU A 10 23.062 11.034 -1.308 1.00 5.53 H new ATOM 0 HD12 LEU A 10 24.292 10.059 -0.469 1.00 5.53 H new ATOM 0 HD13 LEU A 10 23.845 9.675 -2.148 1.00 5.53 H new ATOM 0 HD21 LEU A 10 20.822 10.101 -1.757 1.00 5.82 H new ATOM 0 HD22 LEU A 10 21.519 8.702 -2.608 1.00 5.82 H new ATOM 0 HD23 LEU A 10 20.415 8.449 -1.236 1.00 5.82 H new ATOM 181 N ARG A 11 23.780 9.033 2.457 1.00 3.22 N ATOM 182 CA ARG A 11 23.299 9.474 3.763 1.00 3.83 C ATOM 183 C ARG A 11 21.779 9.610 3.772 1.00 3.89 C ATOM 184 O ARG A 11 21.122 9.435 2.746 1.00 4.53 O ATOM 185 CB ARG A 11 23.947 10.804 4.143 1.00 4.72 C ATOM 186 CG ARG A 11 25.466 10.750 4.168 1.00 5.10 C ATOM 187 CD ARG A 11 26.063 12.068 4.631 1.00 6.23 C ATOM 188 NE ARG A 11 25.638 13.186 3.794 1.00 6.90 N ATOM 189 CZ ARG A 11 25.963 14.452 4.034 1.00 7.99 C ATOM 190 NH1 ARG A 11 26.719 14.759 5.079 1.00 8.52 N ATOM 191 NH2 ARG A 11 25.533 15.413 3.226 1.00 8.73 N ATOM 0 H ARG A 11 24.396 9.698 1.989 1.00 3.22 H new ATOM 0 HA ARG A 11 23.577 8.719 4.498 1.00 3.83 H new ATOM 0 HB2 ARG A 11 23.630 11.570 3.435 1.00 4.72 H new ATOM 0 HB3 ARG A 11 23.585 11.108 5.125 1.00 4.72 H new ATOM 0 HG2 ARG A 11 25.792 9.949 4.832 1.00 5.10 H new ATOM 0 HG3 ARG A 11 25.839 10.510 3.172 1.00 5.10 H new ATOM 0 HD2 ARG A 11 25.769 12.256 5.664 1.00 6.23 H new ATOM 0 HD3 ARG A 11 27.151 11.998 4.617 1.00 6.23 H new ATOM 0 HE ARG A 11 25.059 12.984 2.979 1.00 6.90 H new ATOM 0 HH11 ARG A 11 27.053 14.023 5.701 1.00 8.52 H new ATOM 0 HH12 ARG A 11 26.967 15.732 5.261 1.00 8.52 H new ATOM 0 HH21 ARG A 11 24.953 15.180 2.420 1.00 8.73 H new ATOM 0 HH22 ARG A 11 25.783 16.385 3.411 1.00 8.73 H new ATOM 205 N THR A 12 21.229 9.931 4.940 1.00 3.70 N ATOM 206 CA THR A 12 19.788 10.089 5.090 1.00 4.16 C ATOM 207 C THR A 12 19.373 11.538 4.863 1.00 3.92 C ATOM 208 O THR A 12 19.347 12.343 5.796 1.00 4.67 O ATOM 209 CB THR A 12 19.311 9.638 6.484 1.00 5.12 C ATOM 210 OG1 THR A 12 19.699 8.279 6.719 1.00 5.44 O ATOM 211 CG2 THR A 12 17.799 9.764 6.609 1.00 5.83 C ATOM 0 H THR A 12 21.761 10.087 5.796 1.00 3.70 H new ATOM 0 HA THR A 12 19.319 9.455 4.337 1.00 4.16 H new ATOM 0 HB THR A 12 19.777 10.285 7.227 1.00 5.12 H new ATOM 0 HG1 THR A 12 19.394 8.001 7.608 1.00 5.44 H new ATOM 0 HG21 THR A 12 17.488 9.440 7.602 1.00 5.83 H new ATOM 0 HG22 THR A 12 17.507 10.803 6.459 1.00 5.83 H new ATOM 0 HG23 THR A 12 17.318 9.139 5.856 1.00 5.83 H new ATOM 219 N ASP A 13 19.059 11.864 3.616 1.00 3.22 N ATOM 220 CA ASP A 13 18.642 13.214 3.257 1.00 3.33 C ATOM 221 C ASP A 13 17.124 13.303 3.142 1.00 3.09 C ATOM 222 O ASP A 13 16.590 14.280 2.617 1.00 3.22 O ATOM 223 CB ASP A 13 19.293 13.635 1.939 1.00 3.75 C ATOM 224 CG ASP A 13 18.992 12.664 0.813 1.00 4.30 C ATOM 225 OD1 ASP A 13 17.956 12.841 0.139 1.00 4.78 O ATOM 226 OD2 ASP A 13 19.793 11.730 0.605 1.00 4.64 O ATOM 0 H ASP A 13 19.085 11.210 2.834 1.00 3.22 H new ATOM 0 HA ASP A 13 18.966 13.891 4.047 1.00 3.33 H new ATOM 0 HB2 ASP A 13 18.940 14.629 1.663 1.00 3.75 H new ATOM 0 HB3 ASP A 13 20.372 13.706 2.076 1.00 3.75 H new