USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.45 K(o=-0.45,f=-1.5) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 9 HIS : no HD1:sc=-0.00374 X(o=-0.0037,f=-0.26) USER MOD Single : A 10 SER OG : rot -21:sc= 0.0776 USER MOD Single : A 13 GLN : amide:sc= -0.19 K(o=-0.19,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 1.735 2.432 1.197 1.00 0.00 N ATOM 28 CA TYR A 2 1.926 1.815 2.506 1.00 0.00 C ATOM 29 C TYR A 2 0.694 1.396 3.313 1.00 0.00 C ATOM 30 O TYR A 2 0.808 0.596 4.238 1.00 0.00 O ATOM 31 CB TYR A 2 2.953 2.617 3.313 1.00 0.00 C ATOM 32 CG TYR A 2 2.934 2.349 4.799 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.062 3.073 5.623 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.781 1.379 5.354 1.00 0.00 C ATOM 35 CE1 TYR A 2 2.024 2.825 7.001 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.751 1.128 6.734 1.00 0.00 C ATOM 37 CZ TYR A 2 2.871 1.850 7.566 1.00 0.00 C ATOM 38 OH TYR A 2 2.843 1.609 8.905 1.00 0.00 O ATOM 0 HA TYR A 2 2.317 0.824 2.275 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.949 2.396 2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 2 2.776 3.680 3.147 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.417 3.825 5.194 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.457 0.825 4.719 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.345 3.381 7.631 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.403 0.380 7.160 1.00 0.00 H new ATOM 0 HH TYR A 2 3.489 0.906 9.124 1.00 0.00 H new ATOM 48 N HIS A 3 -0.493 1.920 2.982 1.00 0.00 N ATOM 49 CA HIS A 3 -1.712 1.583 3.713 1.00 0.00 C ATOM 50 C HIS A 3 -2.037 0.095 3.601 1.00 0.00 C ATOM 51 O HIS A 3 -2.823 -0.427 4.390 1.00 0.00 O ATOM 52 CB HIS A 3 -2.880 2.428 3.192 1.00 0.00 C ATOM 53 CG HIS A 3 -3.243 2.180 1.752 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.723 0.972 1.233 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.202 3.113 0.755 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.945 1.209 -0.069 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.642 2.482 -0.386 1.00 0.00 N ATOM 0 H HIS A 3 -0.631 2.577 2.214 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.550 1.805 4.768 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.756 2.234 3.812 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.630 3.482 3.313 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.887 4.142 0.845 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.317 0.476 -0.769 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.724 2.905 -1.311 1.00 0.00 H new ATOM 65 N ARG A 4 -1.439 -0.594 2.621 1.00 0.00 N ATOM 66 CA ARG A 4 -1.629 -2.025 2.429 1.00 0.00 C ATOM 67 C ARG A 4 -1.031 -2.864 3.551 1.00 0.00 C ATOM 68 O ARG A 4 -1.367 -4.042 3.673 1.00 0.00 O ATOM 69 CB ARG A 4 -1.039 -2.451 1.083 1.00 0.00 C ATOM 70 CG ARG A 4 -1.965 -2.125 -0.089 1.00 0.00 C ATOM 71 CD ARG A 4 -3.249 -2.950 -0.001 1.00 0.00 C ATOM 72 NE ARG A 4 -4.063 -2.796 -1.220 1.00 0.00 N ATOM 73 CZ ARG A 4 -5.312 -2.323 -1.250 1.00 0.00 C ATOM 74 NH1 ARG A 4 -5.931 -1.920 -0.140 1.00 0.00 N ATOM 75 NH2 ARG A 4 -5.957 -2.243 -2.409 1.00 0.00 N ATOM 0 H ARG A 4 -0.810 -0.168 1.941 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.704 -2.207 2.442 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.081 -1.952 0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.841 -3.523 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.207 -1.062 -0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.456 -2.332 -1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.000 -4.001 0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.827 -2.637 0.868 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.641 -3.071 -2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.450 -1.969 0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.885 -1.563 -0.189 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.498 -2.542 -3.270 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.911 -1.883 -2.438 1.00 0.00 H new ATOM 89 N LEU A 5 -0.154 -2.292 4.375 1.00 0.00 N ATOM 90 CA LEU A 5 0.451 -3.055 5.457 1.00 0.00 C ATOM 91 C LEU A 5 -0.610 -3.398 6.500 1.00 0.00 C ATOM 92 O LEU A 5 -0.582 -4.481 7.085 1.00 0.00 O ATOM 93 CB LEU A 5 1.565 -2.220 6.102 1.00 0.00 C ATOM 94 CG LEU A 5 2.946 -2.438 5.466 1.00 0.00 C ATOM 95 CD1 LEU A 5 3.444 -3.858 5.723 1.00 0.00 C ATOM 96 CD2 LEU A 5 2.930 -2.176 3.960 1.00 0.00 C ATOM 0 H LEU A 5 0.147 -1.319 4.314 1.00 0.00 H new ATOM 0 HA LEU A 5 0.872 -3.980 5.062 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.304 -1.164 6.030 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.621 -2.463 7.163 1.00 0.00 H new ATOM 0 HG LEU A 5 3.623 -1.722 5.933 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.424 -3.989 5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.522 -4.028 6.797 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.743 -4.573 5.293 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.927 -2.342 3.551 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.224 -2.854 3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.628 -1.145 3.773 1.00 0.00 H new ATOM 108 N SER A 6 -1.549 -2.480 6.732 1.00 0.00 N ATOM 109 CA SER A 6 -2.655 -2.698 7.649 1.00 0.00 C ATOM 110 C SER A 6 -3.602 -3.781 7.130 1.00 0.00 C ATOM 111 O SER A 6 -4.502 -4.206 7.856 1.00 0.00 O ATOM 112 CB SER A 6 -3.415 -1.385 7.848 1.00 0.00 C ATOM 113 OG SER A 6 -2.562 -0.413 8.421 1.00 0.00 O ATOM 0 H SER A 6 -1.559 -1.563 6.285 1.00 0.00 H new ATOM 0 HA SER A 6 -2.252 -3.039 8.603 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.796 -1.027 6.891 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.278 -1.549 8.494 1.00 0.00 H new ATOM 0 HG SER A 6 -3.056 0.425 8.543 1.00 0.00 H new ATOM 119 N HIS A 7 -3.411 -4.231 5.884 1.00 0.00 N ATOM 120 CA HIS A 7 -4.226 -5.276 5.285 1.00 0.00 C ATOM 121 C HIS A 7 -3.522 -6.626 5.361 1.00 0.00 C ATOM 122 O HIS A 7 -4.169 -7.658 5.514 1.00 0.00 O ATOM 123 CB HIS A 7 -4.493 -4.901 3.826 1.00 0.00 C ATOM 124 CG HIS A 7 -5.677 -5.618 3.234 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.705 -6.966 2.861 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.883 -5.048 2.952 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.938 -7.173 2.369 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.665 -6.044 2.411 1.00 0.00 N ATOM 0 H HIS A 7 -2.682 -3.874 5.266 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.166 -5.363 5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.657 -3.826 3.759 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.607 -5.126 3.232 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.168 -4.020 3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.296 -8.119 1.991 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.630 -5.942 2.096 1.00 0.00 H new ATOM 136 N ILE A 8 -2.190 -6.617 5.255 1.00 0.00 N ATOM 137 CA ILE A 8 -1.398 -7.835 5.291 1.00 0.00 C ATOM 138 C ILE A 8 -1.299 -8.365 6.719 1.00 0.00 C ATOM 139 O ILE A 8 -1.450 -9.565 6.948 1.00 0.00 O ATOM 140 CB ILE A 8 -0.010 -7.556 4.702 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.148 -7.252 3.204 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.928 -8.748 4.916 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.155 -6.715 2.606 1.00 0.00 C ATOM 0 H ILE A 8 -1.639 -5.766 5.143 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.884 -8.603 4.689 1.00 0.00 H new ATOM 0 HB ILE A 8 0.422 -6.695 5.213 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.443 -8.159 2.676 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.944 -6.522 3.054 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.905 -8.523 4.489 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.034 -8.940 5.984 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.513 -9.630 4.428 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.012 -6.513 1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.437 -5.794 3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.945 -7.455 2.732 1.00 0.00 H new ATOM 155 N HIS A 9 -1.049 -7.484 7.690 1.00 0.00 N ATOM 156 CA HIS A 9 -0.921 -7.894 9.079 1.00 0.00 C ATOM 157 C HIS A 9 -2.260 -8.292 9.692 1.00 0.00 C ATOM 158 O HIS A 9 -2.286 -9.081 10.637 1.00 0.00 O ATOM 159 CB HIS A 9 -0.264 -6.770 9.881 1.00 0.00 C ATOM 160 CG HIS A 9 1.204 -6.627 9.569 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.743 -6.316 8.318 1.00 0.00 N ATOM 162 CD2 HIS A 9 2.219 -6.746 10.476 1.00 0.00 C ATOM 163 CE1 HIS A 9 3.071 -6.277 8.501 1.00 0.00 C ATOM 164 NE2 HIS A 9 3.385 -6.530 9.785 1.00 0.00 N ATOM 0 H HIS A 9 -0.932 -6.483 7.534 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.291 -8.783 9.113 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.772 -5.829 9.667 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.389 -6.965 10.946 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.123 -6.967 11.529 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.791 -6.070 7.723 1.00 0.00 H new ATOM 0 HE2 HIS A 9 4.326 -6.557 10.177 1.00 0.00 H new ATOM 172 N SER A 10 -3.375 -7.769 9.173 1.00 0.00 N ATOM 173 CA SER A 10 -4.689 -8.143 9.678 1.00 0.00 C ATOM 174 C SER A 10 -5.119 -9.483 9.090 1.00 0.00 C ATOM 175 O SER A 10 -5.846 -10.234 9.733 1.00 0.00 O ATOM 176 CB SER A 10 -5.705 -7.048 9.349 1.00 0.00 C ATOM 177 OG SER A 10 -5.878 -6.940 7.953 1.00 0.00 O ATOM 0 H SER A 10 -3.389 -7.092 8.410 1.00 0.00 H new ATOM 0 HA SER A 10 -4.639 -8.251 10.762 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.660 -7.275 9.824 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.366 -6.095 9.755 1.00 0.00 H new ATOM 0 HG SER A 10 -5.104 -7.331 7.496 1.00 0.00 H new ATOM 183 N ARG A 11 -4.669 -9.796 7.866 1.00 0.00 N ATOM 184 CA ARG A 11 -4.960 -11.070 7.230 1.00 0.00 C ATOM 185 C ARG A 11 -4.153 -12.184 7.890 1.00 0.00 C ATOM 186 O ARG A 11 -4.605 -13.323 7.955 1.00 0.00 O ATOM 187 CB ARG A 11 -4.632 -10.953 5.742 1.00 0.00 C ATOM 188 CG ARG A 11 -4.914 -12.261 5.001 1.00 0.00 C ATOM 189 CD ARG A 11 -4.650 -12.076 3.507 1.00 0.00 C ATOM 190 NE ARG A 11 -4.869 -13.328 2.772 1.00 0.00 N ATOM 191 CZ ARG A 11 -5.996 -13.640 2.129 1.00 0.00 C ATOM 192 NH1 ARG A 11 -7.040 -12.813 2.131 1.00 0.00 N ATOM 193 NH2 ARG A 11 -6.086 -14.794 1.477 1.00 0.00 N ATOM 0 H ARG A 11 -4.097 -9.170 7.299 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.015 -11.319 7.346 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.221 -10.149 5.301 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.583 -10.683 5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.282 -13.057 5.396 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.948 -12.565 5.162 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.305 -11.300 3.112 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.626 -11.736 3.355 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.107 -14.006 2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.986 -11.925 2.629 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.893 -13.068 1.634 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.295 -15.438 1.469 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.946 -15.036 0.984 1.00 0.00 H new ATOM 207 N LEU A 12 -2.958 -11.851 8.387 1.00 0.00 N ATOM 208 CA LEU A 12 -2.114 -12.791 9.109 1.00 0.00 C ATOM 209 C LEU A 12 -2.680 -13.037 10.507 1.00 0.00 C ATOM 210 O LEU A 12 -2.490 -14.115 11.068 1.00 0.00 O ATOM 211 CB LEU A 12 -0.692 -12.216 9.148 1.00 0.00 C ATOM 212 CG LEU A 12 0.275 -13.029 10.022 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.690 -12.916 9.451 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.321 -12.505 11.456 1.00 0.00 C ATOM 0 H LEU A 12 -2.553 -10.919 8.297 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.087 -13.759 8.609 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.299 -12.170 8.132 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.733 -11.193 9.521 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.080 -14.060 10.026 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.379 -13.492 10.069 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.704 -13.305 8.433 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.997 -11.870 9.444 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.016 -13.107 12.041 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.653 -11.467 11.454 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.673 -12.567 11.898 1.00 0.00 H new ATOM 226 N GLN A 13 -3.376 -12.043 11.070 1.00 0.00 N ATOM 227 CA GLN A 13 -3.981 -12.166 12.389 1.00 0.00 C ATOM 228 C GLN A 13 -5.278 -12.974 12.319 1.00 0.00 C ATOM 229 O GLN A 13 -5.645 -13.649 13.281 1.00 0.00 O ATOM 230 CB GLN A 13 -4.226 -10.756 12.947 1.00 0.00 C ATOM 231 CG GLN A 13 -4.964 -10.767 14.290 1.00 0.00 C ATOM 232 CD GLN A 13 -4.162 -11.439 15.405 1.00 0.00 C ATOM 233 OE1 GLN A 13 -2.978 -11.728 15.254 1.00 0.00 O ATOM 234 NE2 GLN A 13 -4.809 -11.697 16.538 1.00 0.00 N ATOM 0 H GLN A 13 -3.532 -11.139 10.623 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.309 -12.705 13.057 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.270 -10.247 13.068 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.805 -10.180 12.225 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.193 -9.742 14.581 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.916 -11.285 14.171 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.793 -11.445 16.632 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.321 -12.147 17.313 1.00 0.00 H new ATOM 243 N ASP A 14 -5.971 -12.907 11.179 1.00 0.00 N ATOM 244 CA ASP A 14 -7.200 -13.656 10.949 1.00 0.00 C ATOM 245 C ASP A 14 -7.003 -15.145 10.651 1.00 0.00 C ATOM 246 O ASP A 14 -7.974 -15.870 10.432 1.00 0.00 O ATOM 247 CB ASP A 14 -8.072 -12.961 9.898 1.00 0.00 C ATOM 248 CG ASP A 14 -8.727 -11.683 10.419 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.538 -11.361 11.615 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.421 -11.030 9.609 1.00 0.00 O ATOM 0 H ASP A 14 -5.690 -12.327 10.388 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.731 -13.649 11.901 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.461 -12.721 9.028 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.847 -13.650 9.563 1.00 0.00 H new