USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.028 F(o=-1.2!,f=-0.028) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.159 (180deg=-0.846) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.442 -2.101 8.659 1.00 1.00 N ATOM 2 CA GLU A 1 -3.287 -2.859 8.097 1.00 1.00 C ATOM 3 C GLU A 1 -1.995 -2.338 8.715 1.00 1.00 C ATOM 4 O GLU A 1 -1.604 -1.193 8.488 1.00 1.00 O ATOM 5 CB GLU A 1 -3.252 -2.674 6.578 1.00 1.00 C ATOM 6 CG GLU A 1 -2.123 -3.519 5.986 1.00 1.00 C ATOM 7 CD GLU A 1 -2.113 -3.381 4.466 1.00 1.00 C ATOM 8 OE1 GLU A 1 -3.095 -2.897 3.928 1.00 1.00 O ATOM 9 OE2 GLU A 1 -1.123 -3.762 3.863 1.00 1.00 O ATOM 0 H1 GLU A 1 -5.326 -2.454 8.240 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.473 -2.230 9.691 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.334 -1.090 8.439 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.392 -3.919 8.326 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -4.207 -2.969 6.143 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -3.101 -1.623 6.333 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -1.165 -3.199 6.395 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.255 -4.565 6.264 1.00 1.00 H new ATOM 18 N LEU A 2 -1.335 -3.185 9.497 1.00 1.00 N ATOM 19 CA LEU A 2 -0.086 -2.796 10.142 1.00 1.00 C ATOM 20 C LEU A 2 1.004 -2.579 9.099 1.00 1.00 C ATOM 21 O LEU A 2 1.787 -1.633 9.191 1.00 1.00 O ATOM 22 CB LEU A 2 0.359 -3.884 11.124 1.00 1.00 C ATOM 23 CG LEU A 2 -0.609 -3.950 12.316 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.292 -5.199 13.147 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.473 -2.691 13.200 1.00 1.00 C ATOM 0 H LEU A 2 -1.640 -4.137 9.699 1.00 1.00 H new ATOM 0 HA LEU A 2 -0.253 -1.865 10.684 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.392 -4.849 10.619 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.369 -3.675 11.477 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.631 -3.998 11.941 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.974 -5.254 13.995 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.411 -6.088 12.527 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.734 -5.144 13.510 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.167 -2.758 14.038 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.547 -2.620 13.578 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.703 -1.805 12.609 1.00 1.00 H new ATOM 37 N TYR A 3 1.051 -3.462 8.104 1.00 1.00 N ATOM 38 CA TYR A 3 2.050 -3.360 7.041 1.00 1.00 C ATOM 39 C TYR A 3 1.514 -2.518 5.887 1.00 1.00 C ATOM 40 O TYR A 3 0.981 -3.049 4.913 1.00 1.00 O ATOM 41 CB TYR A 3 2.409 -4.757 6.532 1.00 1.00 C ATOM 42 CG TYR A 3 3.045 -5.552 7.648 1.00 1.00 C ATOM 43 CD1 TYR A 3 2.239 -6.249 8.556 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.438 -5.590 7.774 1.00 1.00 C ATOM 45 CE1 TYR A 3 2.827 -6.987 9.591 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.026 -6.327 8.809 1.00 1.00 C ATOM 47 CZ TYR A 3 4.221 -7.025 9.717 1.00 1.00 C ATOM 48 OH TYR A 3 4.801 -7.752 10.736 1.00 1.00 O ATOM 0 H TYR A 3 0.413 -4.252 8.011 1.00 1.00 H new ATOM 0 HA TYR A 3 2.941 -2.879 7.445 1.00 1.00 H new ATOM 0 HB2 TYR A 3 1.514 -5.266 6.173 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.094 -4.683 5.688 1.00 1.00 H new ATOM 0 HD1 TYR A 3 1.164 -6.218 8.458 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.059 -5.051 7.074 1.00 1.00 H new ATOM 0 HE1 TYR A 3 2.206 -7.526 10.291 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.101 -6.357 8.907 1.00 1.00 H new ATOM 0 HH TYR A 3 5.776 -7.674 10.680 1.00 1.00 H new ATOM 58 N GLU A 4 1.662 -1.200 6.006 1.00 1.00 N ATOM 59 CA GLU A 4 1.195 -0.273 4.974 1.00 1.00 C ATOM 60 C GLU A 4 2.362 0.156 4.089 1.00 1.00 C ATOM 61 O GLU A 4 3.028 1.152 4.374 1.00 1.00 O ATOM 62 CB GLU A 4 0.577 0.958 5.651 1.00 1.00 C ATOM 63 CG GLU A 4 -0.012 1.912 4.605 1.00 1.00 C ATOM 64 CD GLU A 4 -1.253 1.296 3.970 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.680 0.254 4.439 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.760 1.877 3.026 1.00 1.00 O ATOM 0 H GLU A 4 2.102 -0.748 6.808 1.00 1.00 H new ATOM 0 HA GLU A 4 0.448 -0.767 4.353 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.203 0.645 6.345 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.336 1.476 6.237 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.268 2.863 5.073 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.731 2.124 3.837 1.00 1.00 H new ATOM 73 N ASN A 5 2.613 -0.591 3.009 1.00 1.00 N ATOM 74 CA ASN A 5 3.707 -0.259 2.096 1.00 1.00 C ATOM 75 C ASN A 5 3.171 0.501 0.877 1.00 1.00 C ATOM 76 O ASN A 5 2.011 0.903 0.853 1.00 1.00 O ATOM 77 CB ASN A 5 4.436 -1.537 1.672 1.00 1.00 C ATOM 78 CG ASN A 5 5.135 -2.167 2.876 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.544 -1.411 3.859 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 5.315 -3.383 2.919 1.00 1.00 N flip ATOM 0 H ASN A 5 2.079 -1.420 2.749 1.00 1.00 H new ATOM 0 HA ASN A 5 4.418 0.389 2.609 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.726 -2.244 1.243 1.00 1.00 H new ATOM 0 HB3 ASN A 5 5.167 -1.308 0.896 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.995 -3.973 2.151 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.784 -3.801 3.723 1.00 1.00 H new ATOM 87 N LYS A 6 4.035 0.742 -0.106 1.00 1.00 N ATOM 88 CA LYS A 6 3.659 1.510 -1.304 1.00 1.00 C ATOM 89 C LYS A 6 3.296 0.662 -2.547 1.00 1.00 C ATOM 90 O LYS A 6 2.606 1.165 -3.421 1.00 1.00 O ATOM 91 CB LYS A 6 4.817 2.439 -1.667 1.00 1.00 C ATOM 92 CG LYS A 6 5.416 3.039 -0.384 1.00 1.00 C ATOM 93 CD LYS A 6 6.096 4.367 -0.710 1.00 1.00 C ATOM 94 CE LYS A 6 6.754 4.930 0.553 1.00 1.00 C ATOM 95 NZ LYS A 6 5.778 4.905 1.677 1.00 1.00 N ATOM 0 H LYS A 6 5.002 0.419 -0.102 1.00 1.00 H new ATOM 0 HA LYS A 6 2.750 2.049 -1.039 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.581 1.888 -2.214 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.466 3.235 -2.324 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.633 3.192 0.358 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.137 2.347 0.051 1.00 1.00 H new ATOM 0 HD2 LYS A 6 6.845 4.222 -1.489 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.365 5.076 -1.098 1.00 1.00 H new ATOM 0 HE2 LYS A 6 7.635 4.342 0.810 1.00 1.00 H new ATOM 0 HE3 LYS A 6 7.093 5.950 0.375 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 6.099 5.547 2.430 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.846 5.213 1.334 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 5.707 3.938 2.053 1.00 1.00 H new ATOM 109 N PRO A 7 3.747 -0.566 -2.676 1.00 1.00 N ATOM 110 CA PRO A 7 3.473 -1.428 -3.855 1.00 1.00 C ATOM 111 C PRO A 7 2.334 -2.399 -3.596 1.00 1.00 C ATOM 112 O PRO A 7 1.849 -3.073 -4.505 1.00 1.00 O ATOM 113 CB PRO A 7 4.778 -2.161 -3.993 1.00 1.00 C ATOM 114 CG PRO A 7 5.174 -2.439 -2.574 1.00 1.00 C ATOM 115 CD PRO A 7 4.546 -1.308 -1.726 1.00 1.00 C ATOM 0 HA PRO A 7 3.165 -0.872 -4.741 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.663 -3.081 -4.565 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.525 -1.557 -4.507 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.811 -3.415 -2.252 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.259 -2.451 -2.467 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.936 -1.707 -0.916 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.310 -0.679 -1.269 1.00 1.00 H new ATOM 123 N ARG A 8 1.873 -2.404 -2.350 1.00 1.00 N ATOM 124 CA ARG A 8 0.736 -3.223 -1.953 1.00 1.00 C ATOM 125 C ARG A 8 -0.438 -2.278 -1.814 1.00 1.00 C ATOM 126 O ARG A 8 -1.583 -2.612 -2.118 1.00 1.00 O ATOM 127 CB ARG A 8 1.015 -3.951 -0.629 1.00 1.00 C ATOM 128 CG ARG A 8 0.977 -2.986 0.555 1.00 1.00 C ATOM 129 CD ARG A 8 1.454 -3.726 1.805 1.00 1.00 C ATOM 130 NE ARG A 8 0.517 -4.792 2.143 1.00 1.00 N ATOM 131 CZ ARG A 8 0.767 -5.637 3.136 1.00 1.00 C ATOM 132 NH1 ARG A 8 1.867 -5.525 3.828 1.00 1.00 N ATOM 133 NH2 ARG A 8 -0.088 -6.582 3.420 1.00 1.00 N ATOM 0 H ARG A 8 2.272 -1.847 -1.595 1.00 1.00 H new ATOM 0 HA ARG A 8 0.533 -3.997 -2.693 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.276 -4.739 -0.482 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.991 -4.434 -0.676 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.614 -2.123 0.360 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.035 -2.608 0.702 1.00 1.00 H new ATOM 0 HD2 ARG A 8 2.446 -4.144 1.634 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.541 -3.029 2.639 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.345 -4.890 1.607 1.00 1.00 H new ATOM 0 HH11 ARG A 8 2.536 -4.788 3.606 1.00 1.00 H new ATOM 0 HH12 ARG A 8 2.058 -6.175 4.591 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -0.948 -6.671 2.879 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.104 -7.231 4.183 1.00 1.00 H new ATOM 147 N ARG A 9 -0.104 -1.057 -1.378 1.00 1.00 N ATOM 148 CA ARG A 9 -1.077 0.018 -1.214 1.00 1.00 C ATOM 149 C ARG A 9 -0.699 1.248 -2.077 1.00 1.00 C ATOM 150 O ARG A 9 -0.751 2.386 -1.606 1.00 1.00 O ATOM 151 CB ARG A 9 -1.141 0.387 0.279 1.00 1.00 C ATOM 152 CG ARG A 9 -2.216 -0.448 1.010 1.00 1.00 C ATOM 153 CD ARG A 9 -3.628 -0.124 0.480 1.00 1.00 C ATOM 154 NE ARG A 9 -3.677 1.227 -0.078 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.544 1.552 -1.037 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.376 0.661 -1.499 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.560 2.767 -1.514 1.00 1.00 N ATOM 0 H ARG A 9 0.849 -0.792 -1.130 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.057 -0.317 -1.553 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.168 0.219 0.741 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.365 1.448 0.386 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.009 -1.510 0.876 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.171 -0.247 2.080 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.909 -0.848 -0.284 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -4.354 -0.215 1.288 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.034 1.936 0.274 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -5.365 -0.289 -1.127 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -6.038 0.913 -2.233 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.910 3.465 -1.153 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.222 3.018 -2.248 1.00 1.00 H new ATOM 171 N PRO A 10 -0.313 1.043 -3.313 1.00 1.00 N ATOM 172 CA PRO A 10 0.087 2.148 -4.238 1.00 1.00 C ATOM 173 C PRO A 10 -1.089 3.066 -4.575 1.00 1.00 C ATOM 174 O PRO A 10 -2.247 2.647 -4.536 1.00 1.00 O ATOM 175 CB PRO A 10 0.614 1.414 -5.492 1.00 1.00 C ATOM 176 CG PRO A 10 -0.014 0.062 -5.440 1.00 1.00 C ATOM 177 CD PRO A 10 -0.211 -0.259 -3.961 1.00 1.00 C ATOM 0 HA PRO A 10 0.834 2.807 -3.794 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.338 1.943 -6.404 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.702 1.345 -5.481 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.966 0.054 -5.970 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.623 -0.682 -5.918 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.111 -0.853 -3.801 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.626 -0.834 -3.565 1.00 1.00 H new ATOM 185 N TYR A 11 -0.784 4.317 -4.902 1.00 1.00 N ATOM 186 CA TYR A 11 -1.820 5.286 -5.241 1.00 1.00 C ATOM 187 C TYR A 11 -2.553 4.870 -6.510 1.00 1.00 C ATOM 188 O TYR A 11 -3.616 5.404 -6.827 1.00 1.00 O ATOM 189 CB TYR A 11 -1.196 6.669 -5.437 1.00 1.00 C ATOM 190 CG TYR A 11 -0.546 7.120 -4.152 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.773 6.750 -3.868 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.265 7.907 -3.242 1.00 1.00 C ATOM 193 CE1 TYR A 11 1.376 7.166 -2.675 1.00 1.00 C ATOM 194 CE2 TYR A 11 -0.662 8.324 -2.050 1.00 1.00 C ATOM 195 CZ TYR A 11 0.659 7.954 -1.767 1.00 1.00 C ATOM 196 OH TYR A 11 1.253 8.367 -0.591 1.00 1.00 O ATOM 0 H TYR A 11 0.167 4.683 -4.940 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.537 5.324 -4.421 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.457 6.635 -6.237 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.961 7.384 -5.740 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.326 6.143 -4.569 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.284 8.191 -3.461 1.00 1.00 H new ATOM 0 HE1 TYR A 11 2.394 6.879 -2.455 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.215 8.931 -1.348 1.00 1.00 H new ATOM 0 HH TYR A 11 0.618 8.907 -0.076 1.00 1.00 H new ATOM 206 N ILE A 12 -1.983 3.913 -7.233 1.00 1.00 N ATOM 207 CA ILE A 12 -2.597 3.434 -8.466 1.00 1.00 C ATOM 208 C ILE A 12 -3.948 2.794 -8.165 1.00 1.00 C ATOM 209 O ILE A 12 -4.930 3.029 -8.870 1.00 1.00 O ATOM 210 CB ILE A 12 -1.685 2.407 -9.144 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.280 3.005 -9.338 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.272 2.007 -10.498 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.351 4.323 -10.120 1.00 1.00 C ATOM 0 H ILE A 12 -1.104 3.456 -6.990 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.742 4.282 -9.135 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.611 1.522 -8.512 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.184 3.178 -8.367 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.352 2.295 -9.871 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.619 1.276 -10.976 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.260 1.570 -10.352 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.356 2.889 -11.133 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.654 4.727 -10.245 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.793 4.141 -11.100 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.964 5.039 -9.572 1.00 1.00 H new ATOM 225 N LEU A 13 -3.989 1.987 -7.110 1.00 1.00 N ATOM 226 CA LEU A 13 -5.226 1.319 -6.719 1.00 1.00 C ATOM 227 C LEU A 13 -6.143 2.288 -5.981 1.00 1.00 C ATOM 228 O LEU A 13 -7.324 1.997 -5.883 1.00 1.00 O ATOM 229 CB LEU A 13 -4.907 0.130 -5.808 1.00 1.00 C ATOM 230 CG LEU A 13 -3.984 -0.859 -6.534 1.00 1.00 C ATOM 231 CD1 LEU A 13 -3.601 -1.985 -5.568 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.703 -1.451 -7.760 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.652 3.309 -5.526 1.00 1.00 O ATOM 0 H LEU A 13 -3.187 1.780 -6.514 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.730 0.967 -7.619 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.429 0.481 -4.893 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.830 -0.370 -5.514 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.087 -0.338 -6.870 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -2.945 -2.692 -6.076 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.083 -1.564 -4.706 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.502 -2.500 -5.234 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.040 -2.151 -8.268 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.603 -1.974 -7.437 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.976 -0.648 -8.445 1.00 1.00 H new TER 245 LEU A 13