USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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+ 161:sc= -0.202 (180deg=-0.856) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -8.3! C(o=-8.3!,f=-9.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.985 -4.964 8.394 1.00 1.00 N ATOM 2 CA GLU A 1 -2.582 -4.652 8.000 1.00 1.00 C ATOM 3 C GLU A 1 -2.023 -3.563 8.912 1.00 1.00 C ATOM 4 O GLU A 1 -2.588 -2.476 9.024 1.00 1.00 O ATOM 5 CB GLU A 1 -2.549 -4.191 6.536 1.00 1.00 C ATOM 6 CG GLU A 1 -3.697 -3.210 6.270 1.00 1.00 C ATOM 7 CD GLU A 1 -3.658 -2.748 4.818 1.00 1.00 C ATOM 8 OE1 GLU A 1 -3.410 -3.578 3.959 1.00 1.00 O ATOM 9 OE2 GLU A 1 -3.872 -1.570 4.585 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.467 -5.446 7.609 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.981 -5.583 9.230 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.487 -4.081 8.619 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.967 -5.546 8.102 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.594 -3.714 6.318 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.634 -5.052 5.873 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.653 -3.689 6.483 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -3.615 -2.351 6.936 1.00 1.00 H new ATOM 18 N LEU A 2 -0.908 -3.870 9.566 1.00 1.00 N ATOM 19 CA LEU A 2 -0.268 -2.921 10.468 1.00 1.00 C ATOM 20 C LEU A 2 0.439 -1.829 9.675 1.00 1.00 C ATOM 21 O LEU A 2 -0.031 -0.693 9.605 1.00 1.00 O ATOM 22 CB LEU A 2 0.751 -3.652 11.349 1.00 1.00 C ATOM 23 CG LEU A 2 0.064 -4.759 12.158 1.00 1.00 C ATOM 24 CD1 LEU A 2 1.134 -5.557 12.908 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.916 -4.148 13.174 1.00 1.00 C ATOM 0 H LEU A 2 -0.430 -4.767 9.488 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.034 -2.464 11.095 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.536 -4.082 10.727 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.231 -2.944 12.025 1.00 1.00 H new ATOM 0 HG LEU A 2 -0.490 -5.409 11.481 1.00 1.00 H new ATOM 0 HD11 LEU A 2 0.658 -6.348 13.488 1.00 1.00 H new ATOM 0 HD12 LEU A 2 1.827 -5.999 12.192 1.00 1.00 H new ATOM 0 HD13 LEU A 2 1.679 -4.893 13.579 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.396 -4.945 13.741 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -0.372 -3.494 13.856 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -1.675 -3.571 12.646 1.00 1.00 H new ATOM 37 N TYR A 3 1.573 -2.183 9.076 1.00 1.00 N ATOM 38 CA TYR A 3 2.343 -1.228 8.282 1.00 1.00 C ATOM 39 C TYR A 3 1.840 -1.212 6.843 1.00 1.00 C ATOM 40 O TYR A 3 1.509 -2.255 6.278 1.00 1.00 O ATOM 41 CB TYR A 3 3.828 -1.595 8.305 1.00 1.00 C ATOM 42 CG TYR A 3 4.343 -1.510 9.723 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.718 -0.274 10.266 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.442 -2.673 10.500 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.189 -0.203 11.585 1.00 1.00 C ATOM 46 CE2 TYR A 3 4.914 -2.599 11.813 1.00 1.00 C ATOM 47 CZ TYR A 3 5.287 -1.366 12.355 1.00 1.00 C ATOM 48 OH TYR A 3 5.752 -1.297 13.653 1.00 1.00 O ATOM 0 H TYR A 3 1.978 -3.118 9.124 1.00 1.00 H new ATOM 0 HA TYR A 3 2.215 -0.236 8.715 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.971 -2.602 7.914 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.391 -0.920 7.661 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.644 0.623 9.669 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.153 -3.627 10.083 1.00 1.00 H new ATOM 0 HE1 TYR A 3 5.476 0.749 12.006 1.00 1.00 H new ATOM 0 HE2 TYR A 3 4.991 -3.496 12.410 1.00 1.00 H new ATOM 0 HH TYR A 3 5.756 -2.194 14.047 1.00 1.00 H new ATOM 58 N GLU A 4 1.780 -0.017 6.257 1.00 1.00 N ATOM 59 CA GLU A 4 1.318 0.135 4.877 1.00 1.00 C ATOM 60 C GLU A 4 2.516 0.114 3.934 1.00 1.00 C ATOM 61 O GLU A 4 3.472 0.869 4.117 1.00 1.00 O ATOM 62 CB GLU A 4 0.564 1.458 4.723 1.00 1.00 C ATOM 63 CG GLU A 4 -0.697 1.445 5.593 1.00 1.00 C ATOM 64 CD GLU A 4 -1.662 0.368 5.109 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.520 -0.063 3.977 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.533 -0.005 5.876 1.00 1.00 O ATOM 0 H GLU A 4 2.044 0.856 6.713 1.00 1.00 H new ATOM 0 HA GLU A 4 0.647 -0.688 4.630 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.207 2.289 5.013 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.294 1.613 3.678 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.428 1.261 6.633 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.182 2.420 5.557 1.00 1.00 H new ATOM 73 N ASN A 5 2.476 -0.766 2.934 1.00 1.00 N ATOM 74 CA ASN A 5 3.579 -0.886 1.982 1.00 1.00 C ATOM 75 C ASN A 5 3.333 -0.001 0.746 1.00 1.00 C ATOM 76 O ASN A 5 2.437 0.834 0.755 1.00 1.00 O ATOM 77 CB ASN A 5 3.761 -2.359 1.610 1.00 1.00 C ATOM 78 CG ASN A 5 5.072 -2.552 0.856 1.00 1.00 C ATOM 79 OD1 ASN A 5 6.014 -1.781 1.044 1.00 1.00 O ATOM 80 ND2 ASN A 5 5.199 -3.547 0.021 1.00 1.00 N ATOM 0 H ASN A 5 1.697 -1.402 2.763 1.00 1.00 H new ATOM 0 HA ASN A 5 4.502 -0.531 2.440 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.757 -2.973 2.511 1.00 1.00 H new ATOM 0 HB3 ASN A 5 2.926 -2.692 0.994 1.00 1.00 H new ATOM 0 HD21 ASN A 5 6.079 -3.686 -0.476 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.419 -4.185 -0.134 1.00 1.00 H new ATOM 87 N LYS A 6 4.170 -0.142 -0.285 1.00 1.00 N ATOM 88 CA LYS A 6 4.061 0.701 -1.499 1.00 1.00 C ATOM 89 C LYS A 6 3.330 0.027 -2.691 1.00 1.00 C ATOM 90 O LYS A 6 2.715 0.720 -3.488 1.00 1.00 O ATOM 91 CB LYS A 6 5.477 1.113 -1.955 1.00 1.00 C ATOM 92 CG LYS A 6 6.019 2.242 -1.064 1.00 1.00 C ATOM 93 CD LYS A 6 6.226 1.731 0.366 1.00 1.00 C ATOM 94 CE LYS A 6 7.167 2.671 1.123 1.00 1.00 C ATOM 95 NZ LYS A 6 7.384 2.152 2.504 1.00 1.00 N ATOM 0 H LYS A 6 4.928 -0.824 -0.313 1.00 1.00 H new ATOM 0 HA LYS A 6 3.454 1.560 -1.214 1.00 1.00 H new ATOM 0 HB2 LYS A 6 6.145 0.253 -1.910 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.450 1.442 -2.994 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.962 2.612 -1.466 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.322 3.080 -1.062 1.00 1.00 H new ATOM 0 HD2 LYS A 6 5.268 1.669 0.882 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.643 0.724 0.345 1.00 1.00 H new ATOM 0 HE2 LYS A 6 8.119 2.749 0.599 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.742 3.674 1.163 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 8.023 2.791 3.018 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.473 2.099 3.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 7.807 1.203 2.456 1.00 1.00 H new ATOM 109 N PRO A 7 3.414 -1.270 -2.850 1.00 1.00 N ATOM 110 CA PRO A 7 2.796 -2.013 -3.977 1.00 1.00 C ATOM 111 C PRO A 7 1.425 -2.548 -3.609 1.00 1.00 C ATOM 112 O PRO A 7 0.688 -3.052 -4.455 1.00 1.00 O ATOM 113 CB PRO A 7 3.786 -3.131 -4.197 1.00 1.00 C ATOM 114 CG PRO A 7 4.262 -3.471 -2.817 1.00 1.00 C ATOM 115 CD PRO A 7 4.074 -2.196 -1.968 1.00 1.00 C ATOM 0 HA PRO A 7 2.622 -1.400 -4.862 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.318 -3.989 -4.680 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.610 -2.814 -4.837 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.691 -4.302 -2.402 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.308 -3.778 -2.831 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.474 -2.395 -1.080 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.031 -1.803 -1.624 1.00 1.00 H new ATOM 123 N ARG A 8 1.065 -2.348 -2.343 1.00 1.00 N ATOM 124 CA ARG A 8 -0.257 -2.720 -1.858 1.00 1.00 C ATOM 125 C ARG A 8 -1.033 -1.426 -1.723 1.00 1.00 C ATOM 126 O ARG A 8 -2.238 -1.362 -1.968 1.00 1.00 O ATOM 127 CB ARG A 8 -0.175 -3.462 -0.505 1.00 1.00 C ATOM 128 CG ARG A 8 0.000 -2.491 0.670 1.00 1.00 C ATOM 129 CD ARG A 8 0.262 -3.301 1.943 1.00 1.00 C ATOM 130 NE ARG A 8 -0.908 -4.108 2.268 1.00 1.00 N ATOM 131 CZ ARG A 8 -0.901 -4.951 3.295 1.00 1.00 C ATOM 132 NH1 ARG A 8 0.168 -5.077 4.033 1.00 1.00 N ATOM 133 NH2 ARG A 8 -1.962 -5.662 3.564 1.00 1.00 N ATOM 0 H ARG A 8 1.671 -1.931 -1.637 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.747 -3.407 -2.548 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -1.081 -4.050 -0.358 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.660 -4.162 -0.525 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.830 -1.811 0.478 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.893 -1.878 0.790 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.131 -3.944 1.803 1.00 1.00 H new ATOM 0 HD3 ARG A 8 0.493 -2.630 2.770 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.748 -4.024 1.696 1.00 1.00 H new ATOM 0 HH11 ARG A 8 1.001 -4.528 3.822 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.170 -5.725 4.821 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -2.797 -5.571 2.986 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.956 -6.309 4.353 1.00 1.00 H new ATOM 147 N ARG A 9 -0.284 -0.377 -1.361 1.00 1.00 N ATOM 148 CA ARG A 9 -0.825 0.968 -1.215 1.00 1.00 C ATOM 149 C ARG A 9 -0.107 1.968 -2.163 1.00 1.00 C ATOM 150 O ARG A 9 0.244 3.077 -1.758 1.00 1.00 O ATOM 151 CB ARG A 9 -0.669 1.400 0.257 1.00 1.00 C ATOM 152 CG ARG A 9 -1.937 1.073 1.074 1.00 1.00 C ATOM 153 CD ARG A 9 -3.157 1.848 0.540 1.00 1.00 C ATOM 154 NE ARG A 9 -3.918 2.399 1.655 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.960 3.199 1.458 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.356 3.484 0.247 1.00 1.00 N ATOM 157 NH2 ARG A 9 -5.589 3.704 2.484 1.00 1.00 N ATOM 0 H ARG A 9 0.714 -0.443 -1.162 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.880 0.967 -1.491 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.191 0.895 0.698 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.469 2.470 0.305 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.135 0.002 1.030 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.773 1.324 2.122 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.829 2.651 -0.120 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.789 1.186 -0.052 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.644 2.165 2.609 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.864 3.092 -0.556 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -6.157 4.099 0.104 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.280 3.484 3.431 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -6.390 4.319 2.339 1.00 1.00 H new ATOM 171 N PRO A 10 0.118 1.602 -3.402 1.00 1.00 N ATOM 172 CA PRO A 10 0.800 2.479 -4.399 1.00 1.00 C ATOM 173 C PRO A 10 -0.052 3.699 -4.756 1.00 1.00 C ATOM 174 O PRO A 10 0.436 4.651 -5.366 1.00 1.00 O ATOM 175 CB PRO A 10 1.012 1.565 -5.622 1.00 1.00 C ATOM 176 CG PRO A 10 -0.017 0.492 -5.484 1.00 1.00 C ATOM 177 CD PRO A 10 -0.248 0.317 -3.984 1.00 1.00 C ATOM 0 HA PRO A 10 1.735 2.888 -4.016 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.885 2.116 -6.554 1.00 1.00 H new ATOM 0 HB3 PRO A 10 2.019 1.148 -5.633 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.941 0.771 -5.991 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.327 -0.438 -5.937 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.287 0.067 -3.770 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.364 -0.490 -3.580 1.00 1.00 H new ATOM 185 N TYR A 11 -1.328 3.643 -4.382 1.00 1.00 N ATOM 186 CA TYR A 11 -2.266 4.730 -4.662 1.00 1.00 C ATOM 187 C TYR A 11 -2.541 4.833 -6.160 1.00 1.00 C ATOM 188 O TYR A 11 -3.108 5.819 -6.630 1.00 1.00 O ATOM 189 CB TYR A 11 -1.712 6.066 -4.147 1.00 1.00 C ATOM 190 CG TYR A 11 -2.829 7.082 -4.073 1.00 1.00 C ATOM 191 CD1 TYR A 11 -3.727 7.049 -3.000 1.00 1.00 C ATOM 192 CD2 TYR A 11 -2.966 8.055 -5.069 1.00 1.00 C ATOM 193 CE1 TYR A 11 -4.764 7.988 -2.926 1.00 1.00 C ATOM 194 CE2 TYR A 11 -4.003 8.994 -4.996 1.00 1.00 C ATOM 195 CZ TYR A 11 -4.903 8.960 -3.923 1.00 1.00 C ATOM 196 OH TYR A 11 -5.929 9.880 -3.849 1.00 1.00 O ATOM 0 H TYR A 11 -1.738 2.854 -3.882 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.200 4.509 -4.146 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.264 5.930 -3.163 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.924 6.424 -4.809 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.621 6.300 -2.229 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.271 8.082 -5.895 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.457 7.962 -2.098 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -4.109 9.744 -5.766 1.00 1.00 H new ATOM 0 HH TYR A 11 -5.882 10.485 -4.619 1.00 1.00 H new ATOM 206 N ILE A 12 -2.136 3.806 -6.908 1.00 1.00 N ATOM 207 CA ILE A 12 -2.343 3.785 -8.358 1.00 1.00 C ATOM 208 C ILE A 12 -3.556 2.926 -8.711 1.00 1.00 C ATOM 209 O ILE A 12 -3.902 2.775 -9.883 1.00 1.00 O ATOM 210 CB ILE A 12 -1.093 3.229 -9.055 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.068 4.212 -8.852 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.362 3.041 -10.559 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.380 3.564 -9.299 1.00 1.00 C ATOM 0 H ILE A 12 -1.665 2.981 -6.537 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.524 4.804 -8.699 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.837 2.260 -8.625 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.111 5.123 -9.423 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.133 4.500 -7.803 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.468 2.646 -11.042 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.187 2.342 -10.696 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.621 4.001 -11.005 1.00 1.00 H new ATOM 0 HD11 ILE A 12 2.201 4.266 -9.153 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.562 2.666 -8.709 1.00 1.00 H new ATOM 0 HD13 ILE A 12 1.314 3.298 -10.354 1.00 1.00 H new ATOM 225 N LEU A 13 -4.200 2.368 -7.692 1.00 1.00 N ATOM 226 CA LEU A 13 -5.371 1.522 -7.908 1.00 1.00 C ATOM 227 C LEU A 13 -6.604 2.379 -8.197 1.00 1.00 C ATOM 228 O LEU A 13 -6.456 3.588 -8.275 1.00 1.00 O ATOM 229 CB LEU A 13 -5.628 0.624 -6.674 1.00 1.00 C ATOM 230 CG LEU A 13 -4.295 0.316 -5.942 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.038 1.355 -4.830 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.360 -1.086 -5.313 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.674 1.813 -8.342 1.00 1.00 O ATOM 0 H LEU A 13 -3.934 2.484 -6.714 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.176 0.884 -8.770 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -6.318 1.121 -5.992 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.102 -0.306 -6.986 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.483 0.360 -6.668 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.099 1.124 -4.327 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.979 2.351 -5.269 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.854 1.324 -4.108 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.422 -1.298 -4.800 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.182 -1.126 -4.598 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.522 -1.828 -6.095 1.00 1.00 H new TER 245 LEU A 13