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+ 138:sc= 0.0217 (180deg=-0.722) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0184 K(o=-0.018,f=-1.8!) 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 -6.728 -11.356 9.322 1.00 1.00 N ATOM 2 CA GLU A 1 -5.454 -10.598 9.475 1.00 1.00 C ATOM 3 C GLU A 1 -5.667 -9.149 9.048 1.00 1.00 C ATOM 4 O GLU A 1 -6.695 -8.809 8.462 1.00 1.00 O ATOM 5 CB GLU A 1 -4.370 -11.250 8.610 1.00 1.00 C ATOM 6 CG GLU A 1 -4.799 -11.233 7.141 1.00 1.00 C ATOM 7 CD GLU A 1 -3.749 -11.935 6.285 1.00 1.00 C ATOM 8 OE1 GLU A 1 -2.583 -11.861 6.635 1.00 1.00 O ATOM 9 OE2 GLU A 1 -4.128 -12.537 5.293 1.00 1.00 O ATOM 0 H1 GLU A 1 -6.528 -12.292 8.915 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.177 -11.472 10.253 1.00 1.00 H new ATOM 0 H3 GLU A 1 -7.369 -10.834 8.691 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.138 -10.615 10.518 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.427 -10.716 8.729 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.199 -12.276 8.937 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.763 -11.729 7.029 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.928 -10.205 6.803 1.00 1.00 H new ATOM 18 N LEU A 2 -4.689 -8.300 9.345 1.00 1.00 N ATOM 19 CA LEU A 2 -4.779 -6.890 8.988 1.00 1.00 C ATOM 20 C LEU A 2 -4.574 -6.710 7.488 1.00 1.00 C ATOM 21 O LEU A 2 -3.785 -7.425 6.869 1.00 1.00 O ATOM 22 CB LEU A 2 -3.717 -6.091 9.746 1.00 1.00 C ATOM 23 CG LEU A 2 -3.862 -6.324 11.255 1.00 1.00 C ATOM 24 CD1 LEU A 2 -2.748 -5.570 11.989 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.231 -5.818 11.741 1.00 1.00 C ATOM 0 H LEU A 2 -3.830 -8.562 9.829 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.770 -6.526 9.259 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.722 -6.390 9.418 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -3.820 -5.029 9.522 1.00 1.00 H new ATOM 0 HG LEU A 2 -3.787 -7.391 11.462 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -2.845 -5.732 13.063 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.778 -5.937 11.653 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -2.827 -4.504 11.774 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.322 -5.989 12.814 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -5.319 -4.751 11.535 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -6.023 -6.355 11.219 1.00 1.00 H new ATOM 37 N TYR A 3 -5.288 -5.751 6.906 1.00 1.00 N ATOM 38 CA TYR A 3 -5.171 -5.488 5.474 1.00 1.00 C ATOM 39 C TYR A 3 -3.936 -4.639 5.188 1.00 1.00 C ATOM 40 O TYR A 3 -3.639 -3.693 5.917 1.00 1.00 O ATOM 41 CB TYR A 3 -6.423 -4.766 4.970 1.00 1.00 C ATOM 42 CG TYR A 3 -7.616 -5.682 5.099 1.00 1.00 C ATOM 43 CD1 TYR A 3 -8.344 -5.722 6.294 1.00 1.00 C ATOM 44 CD2 TYR A 3 -7.994 -6.493 4.023 1.00 1.00 C ATOM 45 CE1 TYR A 3 -9.449 -6.572 6.413 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.099 -7.343 4.141 1.00 1.00 C ATOM 47 CZ TYR A 3 -9.827 -7.382 5.336 1.00 1.00 C ATOM 48 OH TYR A 3 -10.917 -8.222 5.453 1.00 1.00 O ATOM 0 H TYR A 3 -5.948 -5.148 7.397 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.071 -6.440 4.953 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.587 -3.854 5.545 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -6.290 -4.468 3.930 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -8.053 -5.096 7.125 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -7.432 -6.463 3.101 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -10.010 -6.603 7.335 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -9.390 -7.969 3.310 1.00 1.00 H new ATOM 0 HH TYR A 3 -11.043 -8.713 4.614 1.00 1.00 H new ATOM 58 N GLU A 4 -3.216 -4.992 4.128 1.00 1.00 N ATOM 59 CA GLU A 4 -2.010 -4.259 3.760 1.00 1.00 C ATOM 60 C GLU A 4 -2.359 -2.893 3.178 1.00 1.00 C ATOM 61 O GLU A 4 -3.113 -2.791 2.210 1.00 1.00 O ATOM 62 CB GLU A 4 -1.204 -5.065 2.735 1.00 1.00 C ATOM 63 CG GLU A 4 0.113 -4.345 2.429 1.00 1.00 C ATOM 64 CD GLU A 4 0.932 -5.161 1.436 1.00 1.00 C ATOM 65 OE1 GLU A 4 0.367 -5.595 0.445 1.00 1.00 O ATOM 66 OE2 GLU A 4 2.114 -5.339 1.679 1.00 1.00 O ATOM 0 H GLU A 4 -3.444 -5.774 3.514 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.413 -4.109 4.659 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -1.002 -6.064 3.122 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.783 -5.189 1.820 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.090 -3.355 2.020 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.680 -4.199 3.348 1.00 1.00 H new ATOM 73 N ASN A 5 -1.793 -1.845 3.774 1.00 1.00 N ATOM 74 CA ASN A 5 -2.028 -0.473 3.317 1.00 1.00 C ATOM 75 C ASN A 5 -0.846 -0.001 2.476 1.00 1.00 C ATOM 76 O ASN A 5 0.283 -0.446 2.679 1.00 1.00 O ATOM 77 CB ASN A 5 -2.198 0.454 4.521 1.00 1.00 C ATOM 78 CG ASN A 5 -3.512 0.154 5.232 1.00 1.00 C ATOM 79 OD1 ASN A 5 -4.400 -0.477 4.659 1.00 1.00 O ATOM 80 ND2 ASN A 5 -3.692 0.573 6.455 1.00 1.00 N ATOM 0 H ASN A 5 -1.167 -1.918 4.576 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.935 -0.450 2.713 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.364 0.323 5.211 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -2.181 1.494 4.194 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -4.569 0.378 6.937 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -2.955 1.096 6.929 1.00 1.00 H new ATOM 87 N LYS A 6 -1.104 0.896 1.529 1.00 1.00 N ATOM 88 CA LYS A 6 -0.034 1.400 0.671 1.00 1.00 C ATOM 89 C LYS A 6 1.179 1.790 1.517 1.00 1.00 C ATOM 90 O LYS A 6 1.020 2.205 2.665 1.00 1.00 O ATOM 91 CB LYS A 6 -0.502 2.640 -0.105 1.00 1.00 C ATOM 92 CG LYS A 6 -1.921 2.421 -0.638 1.00 1.00 C ATOM 93 CD LYS A 6 -1.988 1.101 -1.409 1.00 1.00 C ATOM 94 CE LYS A 6 -3.277 1.057 -2.231 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.425 -0.288 -2.858 1.00 1.00 N ATOM 0 H LYS A 6 -2.028 1.284 1.337 1.00 1.00 H new ATOM 0 HA LYS A 6 0.235 0.609 -0.029 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.480 3.515 0.544 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.179 2.840 -0.932 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.631 2.406 0.189 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.206 3.248 -1.289 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.122 1.006 -2.065 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.957 0.260 -0.716 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.135 1.268 -1.592 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.256 1.828 -3.001 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.302 -0.316 -3.416 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.612 -0.472 -3.480 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.464 -1.015 -2.115 1.00 1.00 H new ATOM 109 N PRO A 7 2.373 1.707 0.984 1.00 1.00 N ATOM 110 CA PRO A 7 3.591 2.106 1.727 1.00 1.00 C ATOM 111 C PRO A 7 3.811 3.601 1.553 1.00 1.00 C ATOM 112 O PRO A 7 3.022 4.412 2.036 1.00 1.00 O ATOM 113 CB PRO A 7 4.676 1.290 1.033 1.00 1.00 C ATOM 114 CG PRO A 7 4.260 1.325 -0.397 1.00 1.00 C ATOM 115 CD PRO A 7 2.724 1.236 -0.378 1.00 1.00 C ATOM 0 HA PRO A 7 3.557 1.927 2.802 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.664 1.728 1.177 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.721 0.270 1.415 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.594 2.243 -0.881 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.695 0.494 -0.953 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.275 1.863 -1.149 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.378 0.217 -0.553 1.00 1.00 H new ATOM 123 N ARG A 8 4.844 3.963 0.801 1.00 1.00 N ATOM 124 CA ARG A 8 5.100 5.362 0.508 1.00 1.00 C ATOM 125 C ARG A 8 4.267 5.758 -0.692 1.00 1.00 C ATOM 126 O ARG A 8 3.095 6.115 -0.568 1.00 1.00 O ATOM 127 CB ARG A 8 6.583 5.591 0.209 1.00 1.00 C ATOM 128 CG ARG A 8 7.403 5.426 1.489 1.00 1.00 C ATOM 129 CD ARG A 8 8.886 5.600 1.159 1.00 1.00 C ATOM 130 NE ARG A 8 9.358 4.470 0.367 1.00 1.00 N ATOM 131 CZ ARG A 8 10.616 4.405 -0.056 1.00 1.00 C ATOM 132 NH1 ARG A 8 11.456 5.359 0.238 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.013 3.383 -0.767 1.00 1.00 N ATOM 0 H ARG A 8 5.511 3.311 0.388 1.00 1.00 H new ATOM 0 HA ARG A 8 4.833 5.969 1.373 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.924 4.883 -0.546 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.730 6.590 -0.201 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.094 6.162 2.231 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.227 4.442 1.924 1.00 1.00 H new ATOM 0 HD2 ARG A 8 9.038 6.529 0.609 1.00 1.00 H new ATOM 0 HD3 ARG A 8 9.465 5.676 2.079 1.00 1.00 H new ATOM 0 HE ARG A 8 8.711 3.717 0.134 1.00 1.00 H new ATOM 0 HH11 ARG A 8 11.148 6.157 0.794 1.00 1.00 H new ATOM 0 HH12 ARG A 8 12.421 5.307 -0.088 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.357 2.636 -0.997 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.978 3.332 -1.092 1.00 1.00 H new ATOM 147 N ARG A 9 4.880 5.640 -1.864 1.00 1.00 N ATOM 148 CA ARG A 9 4.196 5.930 -3.111 1.00 1.00 C ATOM 149 C ARG A 9 3.544 4.625 -3.610 1.00 1.00 C ATOM 150 O ARG A 9 4.238 3.637 -3.834 1.00 1.00 O ATOM 151 CB ARG A 9 5.194 6.510 -4.142 1.00 1.00 C ATOM 152 CG ARG A 9 6.137 5.441 -4.723 1.00 1.00 C ATOM 153 CD ARG A 9 6.953 4.775 -3.607 1.00 1.00 C ATOM 154 NE ARG A 9 7.519 5.789 -2.717 1.00 1.00 N ATOM 155 CZ ARG A 9 8.699 6.352 -2.969 1.00 1.00 C ATOM 156 NH1 ARG A 9 9.376 6.006 -4.032 1.00 1.00 N ATOM 157 NH2 ARG A 9 9.180 7.250 -2.155 1.00 1.00 N ATOM 0 H ARG A 9 5.850 5.345 -1.973 1.00 1.00 H new ATOM 0 HA ARG A 9 3.420 6.682 -2.965 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.639 6.979 -4.954 1.00 1.00 H new ATOM 0 HB3 ARG A 9 5.787 7.292 -3.668 1.00 1.00 H new ATOM 0 HG2 ARG A 9 5.557 4.687 -5.256 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.809 5.898 -5.449 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.318 4.096 -3.038 1.00 1.00 H new ATOM 0 HD3 ARG A 9 7.753 4.175 -4.041 1.00 1.00 H new ATOM 0 HE ARG A 9 6.999 6.071 -1.886 1.00 1.00 H new ATOM 0 HH11 ARG A 9 9.001 5.304 -4.670 1.00 1.00 H new ATOM 0 HH12 ARG A 9 10.280 6.438 -4.224 1.00 1.00 H new ATOM 0 HH21 ARG A 9 8.652 7.521 -1.325 1.00 1.00 H new ATOM 0 HH22 ARG A 9 10.084 7.681 -2.348 1.00 1.00 H new ATOM 171 N PRO A 10 2.238 4.545 -3.751 1.00 1.00 N ATOM 172 CA PRO A 10 1.614 3.270 -4.200 1.00 1.00 C ATOM 173 C PRO A 10 2.211 2.790 -5.524 1.00 1.00 C ATOM 174 O PRO A 10 2.599 3.598 -6.370 1.00 1.00 O ATOM 175 CB PRO A 10 0.116 3.600 -4.352 1.00 1.00 C ATOM 176 CG PRO A 10 -0.110 4.842 -3.545 1.00 1.00 C ATOM 177 CD PRO A 10 1.226 5.596 -3.505 1.00 1.00 C ATOM 0 HA PRO A 10 1.788 2.460 -3.491 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.145 3.760 -5.398 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.504 2.780 -3.990 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.888 5.459 -3.995 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.443 4.593 -2.538 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.267 6.376 -4.266 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.381 6.082 -2.542 1.00 1.00 H new ATOM 185 N TYR A 11 2.289 1.473 -5.692 1.00 1.00 N ATOM 186 CA TYR A 11 2.848 0.892 -6.911 1.00 1.00 C ATOM 187 C TYR A 11 2.394 1.675 -8.141 1.00 1.00 C ATOM 188 O TYR A 11 3.144 1.826 -9.105 1.00 1.00 O ATOM 189 CB TYR A 11 2.420 -0.573 -7.037 1.00 1.00 C ATOM 190 CG TYR A 11 3.141 -1.209 -8.204 1.00 1.00 C ATOM 191 CD1 TYR A 11 4.510 -1.489 -8.107 1.00 1.00 C ATOM 192 CD2 TYR A 11 2.446 -1.526 -9.379 1.00 1.00 C ATOM 193 CE1 TYR A 11 5.182 -2.080 -9.184 1.00 1.00 C ATOM 194 CE2 TYR A 11 3.119 -2.116 -10.455 1.00 1.00 C ATOM 195 CZ TYR A 11 4.488 -2.393 -10.357 1.00 1.00 C ATOM 196 OH TYR A 11 5.151 -2.976 -11.418 1.00 1.00 O ATOM 0 H TYR A 11 1.974 0.790 -5.003 1.00 1.00 H new ATOM 0 HA TYR A 11 3.935 0.945 -6.850 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.649 -1.111 -6.117 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.342 -0.637 -7.183 1.00 1.00 H new ATOM 0 HD1 TYR A 11 5.047 -1.249 -7.201 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.390 -1.315 -9.454 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.238 -2.294 -9.109 1.00 1.00 H new ATOM 0 HE2 TYR A 11 2.583 -2.358 -11.361 1.00 1.00 H new ATOM 0 HH TYR A 11 4.521 -3.128 -12.153 1.00 1.00 H new ATOM 206 N ILE A 12 1.162 2.179 -8.097 1.00 1.00 N ATOM 207 CA ILE A 12 0.624 2.953 -9.210 1.00 1.00 C ATOM 208 C ILE A 12 1.291 4.323 -9.270 1.00 1.00 C ATOM 209 O ILE A 12 1.335 5.045 -8.272 1.00 1.00 O ATOM 210 CB ILE A 12 -0.886 3.138 -9.039 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.549 1.780 -8.763 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.478 3.757 -10.308 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.188 0.773 -9.862 1.00 1.00 C ATOM 0 H ILE A 12 0.524 2.066 -7.309 1.00 1.00 H new ATOM 0 HA ILE A 12 0.823 2.412 -10.135 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.072 3.803 -8.196 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.225 1.401 -7.794 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -2.631 1.900 -8.713 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.553 3.887 -10.182 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.014 4.726 -10.491 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.289 3.099 -11.156 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.666 -0.183 -9.650 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.534 1.146 -10.826 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.107 0.639 -9.892 1.00 1.00 H new ATOM 225 N LEU A 13 1.806 4.680 -10.445 1.00 1.00 N ATOM 226 CA LEU A 13 2.470 5.970 -10.632 1.00 1.00 C ATOM 227 C LEU A 13 1.481 7.005 -11.159 1.00 1.00 C ATOM 228 O LEU A 13 1.166 7.923 -10.420 1.00 1.00 O ATOM 229 CB LEU A 13 3.634 5.810 -11.621 1.00 1.00 C ATOM 230 CG LEU A 13 4.367 7.147 -11.820 1.00 1.00 C ATOM 231 CD1 LEU A 13 4.944 7.645 -10.481 1.00 1.00 C ATOM 232 CD2 LEU A 13 5.503 6.941 -12.828 1.00 1.00 C ATOM 233 OXT LEU A 13 1.054 6.863 -12.294 1.00 1.00 O ATOM 0 H LEU A 13 1.777 4.096 -11.281 1.00 1.00 H new ATOM 0 HA LEU A 13 2.854 6.313 -9.671 1.00 1.00 H new ATOM 0 HB2 LEU A 13 4.332 5.059 -11.251 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.257 5.450 -12.578 1.00 1.00 H new ATOM 0 HG LEU A 13 3.666 7.894 -12.194 1.00 1.00 H new ATOM 0 HD11 LEU A 13 5.460 8.592 -10.637 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.134 7.787 -9.766 1.00 1.00 H new ATOM 0 HD13 LEU A 13 5.647 6.909 -10.091 1.00 1.00 H new ATOM 0 HD21 LEU A 13 6.031 7.883 -12.978 1.00 1.00 H new ATOM 0 HD22 LEU A 13 6.197 6.192 -12.446 1.00 1.00 H new ATOM 0 HD23 LEU A 13 5.090 6.601 -13.778 1.00 1.00 H new TER 245 LEU A 13