USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 10 SER OG : rot 31:sc= 0.138 USER MOD Single : A 11 GLN : amide:sc= -0.722 K(o=-0.72,f=-1.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 96:sc= 1.28 USER MOD Single : A 17 HIS : no HE2:sc= -3.9 K(o=-3.9,f=-5.3!) USER MOD Single : A 23 ASN : amide:sc= 0.21 X(o=0.21,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.167 6.986 -2.076 1.00 0.00 N ATOM 2 CA SER A 10 -5.040 6.423 -2.773 1.00 0.00 C ATOM 3 C SER A 10 -3.723 6.629 -2.023 1.00 0.00 C ATOM 4 O SER A 10 -2.705 6.044 -2.390 1.00 0.00 O ATOM 5 CB SER A 10 -4.952 7.008 -4.172 1.00 0.00 C ATOM 6 OG SER A 10 -6.178 6.829 -4.882 1.00 0.00 O ATOM 0 HA SER A 10 -5.201 5.347 -2.836 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.715 8.070 -4.111 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.139 6.531 -4.719 1.00 0.00 H new ATOM 0 HG SER A 10 -6.927 6.842 -4.250 1.00 0.00 H new ATOM 12 N GLN A 11 -3.735 7.435 -0.960 1.00 0.00 N ATOM 13 CA GLN A 11 -2.506 7.677 -0.222 1.00 0.00 C ATOM 14 C GLN A 11 -2.007 6.404 0.455 1.00 0.00 C ATOM 15 O GLN A 11 -0.810 6.173 0.549 1.00 0.00 O ATOM 16 CB GLN A 11 -2.613 8.884 0.760 1.00 0.00 C ATOM 17 CG GLN A 11 -3.510 8.718 1.988 1.00 0.00 C ATOM 18 CD GLN A 11 -2.896 7.870 3.096 1.00 0.00 C ATOM 19 OE1 GLN A 11 -1.676 7.821 3.258 1.00 0.00 O ATOM 20 NE2 GLN A 11 -3.716 7.224 3.862 1.00 0.00 N ATOM 0 H GLN A 11 -4.560 7.917 -0.602 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.750 7.969 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.608 9.125 1.107 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.971 9.746 0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.746 9.704 2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.452 8.266 1.678 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.721 7.286 3.700 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.357 6.653 4.627 1.00 0.00 H new ATOM 29 N ASP A 12 -2.940 5.552 0.872 1.00 0.00 N ATOM 30 CA ASP A 12 -2.592 4.310 1.564 1.00 0.00 C ATOM 31 C ASP A 12 -1.925 3.381 0.587 1.00 0.00 C ATOM 32 O ASP A 12 -0.910 2.761 0.886 1.00 0.00 O ATOM 33 CB ASP A 12 -3.839 3.652 2.146 1.00 0.00 C ATOM 34 CG ASP A 12 -3.522 2.477 3.044 1.00 0.00 C ATOM 35 OD1 ASP A 12 -3.430 1.338 2.568 1.00 0.00 O ATOM 36 OD2 ASP A 12 -3.371 2.691 4.259 1.00 0.00 O ATOM 0 H ASP A 12 -3.942 5.697 0.744 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.913 4.533 2.387 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.404 4.393 2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.480 3.317 1.331 1.00 0.00 H new ATOM 41 N TYR A 13 -2.480 3.354 -0.606 1.00 0.00 N ATOM 42 CA TYR A 13 -1.970 2.563 -1.703 1.00 0.00 C ATOM 43 C TYR A 13 -0.581 3.001 -2.061 1.00 0.00 C ATOM 44 O TYR A 13 0.313 2.184 -2.241 1.00 0.00 O ATOM 45 CB TYR A 13 -2.842 2.764 -2.925 1.00 0.00 C ATOM 46 CG TYR A 13 -2.347 2.032 -4.142 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.525 2.650 -5.092 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.696 0.729 -4.335 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.084 1.963 -6.190 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.260 0.025 -5.432 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.453 0.643 -6.359 1.00 0.00 C ATOM 52 OH TYR A 13 -1.020 -0.065 -7.466 1.00 0.00 O ATOM 0 H TYR A 13 -3.314 3.892 -0.844 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.967 1.517 -1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.855 2.431 -2.698 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.899 3.829 -3.150 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.235 3.682 -4.956 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.329 0.239 -3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.452 2.449 -6.919 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.549 -1.007 -5.565 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.371 -0.979 -7.427 1.00 0.00 H new ATOM 62 N LEU A 14 -0.429 4.293 -2.195 1.00 0.00 N ATOM 63 CA LEU A 14 0.809 4.897 -2.590 1.00 0.00 C ATOM 64 C LEU A 14 1.890 4.530 -1.594 1.00 0.00 C ATOM 65 O LEU A 14 2.940 4.086 -1.970 1.00 0.00 O ATOM 66 CB LEU A 14 0.602 6.392 -2.658 1.00 0.00 C ATOM 67 CG LEU A 14 1.468 7.197 -3.649 1.00 0.00 C ATOM 68 CD1 LEU A 14 2.954 7.132 -3.324 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.203 6.733 -5.073 1.00 0.00 C ATOM 0 H LEU A 14 -1.179 4.964 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 14 1.126 4.538 -3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.444 6.574 -2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.770 6.798 -1.661 1.00 0.00 H new ATOM 0 HG LEU A 14 1.179 8.243 -3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.512 7.717 -4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.126 7.537 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.289 6.095 -3.357 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.820 7.308 -5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.448 5.675 -5.162 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.151 6.883 -5.315 1.00 0.00 H new ATOM 81 N SER A 15 1.589 4.668 -0.331 1.00 0.00 N ATOM 82 CA SER A 15 2.485 4.310 0.721 1.00 0.00 C ATOM 83 C SER A 15 2.819 2.795 0.669 1.00 0.00 C ATOM 84 O SER A 15 3.947 2.369 0.969 1.00 0.00 O ATOM 85 CB SER A 15 1.795 4.652 2.023 1.00 0.00 C ATOM 86 OG SER A 15 1.349 6.006 2.021 1.00 0.00 O ATOM 0 H SER A 15 0.697 5.040 -0.005 1.00 0.00 H new ATOM 0 HA SER A 15 3.426 4.851 0.623 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.946 3.985 2.176 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.480 4.492 2.856 1.00 0.00 H new ATOM 0 HG SER A 15 0.405 6.039 1.759 1.00 0.00 H new ATOM 92 N ASP A 16 1.845 2.009 0.246 1.00 0.00 N ATOM 93 CA ASP A 16 1.964 0.560 0.193 1.00 0.00 C ATOM 94 C ASP A 16 2.874 0.127 -0.897 1.00 0.00 C ATOM 95 O ASP A 16 3.922 -0.466 -0.661 1.00 0.00 O ATOM 96 CB ASP A 16 0.631 -0.084 -0.112 1.00 0.00 C ATOM 97 CG ASP A 16 0.675 -1.574 0.015 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.858 -2.087 1.141 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.534 -2.263 -1.004 1.00 0.00 O ATOM 0 H ASP A 16 0.942 2.359 -0.073 1.00 0.00 H new ATOM 0 HA ASP A 16 2.344 0.258 1.169 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.125 0.313 0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.325 0.183 -1.123 1.00 0.00 H new ATOM 104 N HIS A 17 2.493 0.439 -2.102 1.00 0.00 N ATOM 105 CA HIS A 17 3.196 -0.105 -3.205 1.00 0.00 C ATOM 106 C HIS A 17 4.605 0.477 -3.295 1.00 0.00 C ATOM 107 O HIS A 17 5.510 -0.174 -3.745 1.00 0.00 O ATOM 108 CB HIS A 17 2.426 0.015 -4.538 1.00 0.00 C ATOM 109 CG HIS A 17 2.388 1.387 -5.155 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.310 1.601 -6.496 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.413 2.614 -4.587 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.289 2.902 -6.704 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.350 3.573 -5.576 1.00 0.00 N ATOM 0 H HIS A 17 1.714 1.056 -2.334 1.00 0.00 H new ATOM 0 HA HIS A 17 3.288 -1.176 -3.023 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.873 -0.673 -5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.401 -0.317 -4.374 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.274 0.879 -7.216 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.473 2.812 -3.527 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.229 3.360 -7.680 1.00 0.00 H new ATOM 121 N LEU A 18 4.757 1.702 -2.800 1.00 0.00 N ATOM 122 CA LEU A 18 6.016 2.398 -2.804 1.00 0.00 C ATOM 123 C LEU A 18 6.988 1.711 -1.883 1.00 0.00 C ATOM 124 O LEU A 18 8.148 1.498 -2.259 1.00 0.00 O ATOM 125 CB LEU A 18 5.777 3.874 -2.404 1.00 0.00 C ATOM 126 CG LEU A 18 6.966 4.853 -2.257 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.692 4.622 -0.950 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.924 4.744 -3.441 1.00 0.00 C ATOM 0 H LEU A 18 3.994 2.235 -2.383 1.00 0.00 H new ATOM 0 HA LEU A 18 6.454 2.383 -3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.099 4.301 -3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.247 3.867 -1.451 1.00 0.00 H new ATOM 0 HG LEU A 18 6.565 5.867 -2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.524 5.321 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.004 4.777 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.072 3.601 -0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.748 5.444 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.316 3.729 -3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.392 4.981 -4.362 1.00 0.00 H new ATOM 140 N TRP A 19 6.520 1.345 -0.679 1.00 0.00 N ATOM 141 CA TRP A 19 7.403 0.736 0.288 1.00 0.00 C ATOM 142 C TRP A 19 7.969 -0.539 -0.307 1.00 0.00 C ATOM 143 O TRP A 19 9.173 -0.804 -0.260 1.00 0.00 O ATOM 144 CB TRP A 19 6.685 0.476 1.679 1.00 0.00 C ATOM 145 CG TRP A 19 6.119 -0.929 1.924 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.831 -1.304 1.883 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.858 -2.118 2.246 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.712 -2.655 2.138 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.953 -3.165 2.368 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.193 -2.378 2.427 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.362 -4.458 2.666 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.600 -3.650 2.723 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.685 -4.674 2.840 1.00 0.00 C ATOM 0 H TRP A 19 5.555 1.463 -0.370 1.00 0.00 H new ATOM 0 HA TRP A 19 8.219 1.425 0.507 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.398 0.696 2.474 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.868 1.191 1.776 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.003 -0.641 1.679 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.840 -3.183 2.152 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.918 -1.583 2.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.648 -5.263 2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.651 -3.854 2.867 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.032 -5.669 3.075 1.00 0.00 H new ATOM 164 N ARG A 20 7.099 -1.313 -0.881 1.00 0.00 N ATOM 165 CA ARG A 20 7.459 -2.560 -1.418 1.00 0.00 C ATOM 166 C ARG A 20 8.255 -2.417 -2.697 1.00 0.00 C ATOM 167 O ARG A 20 9.117 -3.196 -2.962 1.00 0.00 O ATOM 168 CB ARG A 20 6.244 -3.366 -1.569 1.00 0.00 C ATOM 169 CG ARG A 20 6.455 -4.850 -1.515 1.00 0.00 C ATOM 170 CD ARG A 20 5.175 -5.450 -1.029 1.00 0.00 C ATOM 171 NE ARG A 20 4.057 -5.012 -1.882 1.00 0.00 N ATOM 172 CZ ARG A 20 2.989 -4.315 -1.470 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.698 -4.215 -0.175 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.179 -3.778 -2.354 1.00 0.00 N ATOM 0 H ARG A 20 6.111 -1.080 -0.983 1.00 0.00 H new ATOM 0 HA ARG A 20 8.132 -3.081 -0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.541 -3.086 -0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.776 -3.115 -2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.716 -5.240 -2.499 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.278 -5.100 -0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.247 -6.538 -1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.993 -5.152 0.004 1.00 0.00 H new ATOM 0 HE ARG A 20 4.099 -5.260 -2.870 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.291 -4.672 0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.882 -3.681 0.125 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.364 -3.892 -3.351 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.365 -3.247 -2.044 1.00 0.00 H new ATOM 188 N ALA A 21 7.976 -1.385 -3.463 1.00 0.00 N ATOM 189 CA ALA A 21 8.699 -1.125 -4.698 1.00 0.00 C ATOM 190 C ALA A 21 10.148 -0.726 -4.410 1.00 0.00 C ATOM 191 O ALA A 21 11.032 -0.901 -5.253 1.00 0.00 O ATOM 192 CB ALA A 21 7.997 -0.050 -5.536 1.00 0.00 C ATOM 0 H ALA A 21 7.247 -0.703 -3.253 1.00 0.00 H new ATOM 0 HA ALA A 21 8.709 -2.049 -5.277 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.561 0.123 -6.453 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.990 -0.384 -5.787 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.940 0.877 -4.965 1.00 0.00 H new ATOM 198 N LEU A 22 10.395 -0.175 -3.236 1.00 0.00 N ATOM 199 CA LEU A 22 11.750 0.185 -2.871 1.00 0.00 C ATOM 200 C LEU A 22 12.448 -1.019 -2.229 1.00 0.00 C ATOM 201 O LEU A 22 13.644 -1.219 -2.402 1.00 0.00 O ATOM 202 CB LEU A 22 11.740 1.418 -1.930 1.00 0.00 C ATOM 203 CG LEU A 22 11.465 1.193 -0.433 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.762 0.977 0.339 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.669 2.330 0.168 1.00 0.00 C ATOM 0 H LEU A 22 9.688 0.030 -2.530 1.00 0.00 H new ATOM 0 HA LEU A 22 12.311 0.461 -3.764 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.708 1.912 -2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.990 2.115 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 22 10.863 0.288 -0.350 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.536 0.821 1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.278 0.102 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.400 1.854 0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.496 2.133 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.225 3.261 0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.712 2.416 -0.347 1.00 0.00 H new ATOM 217 N ASN A 23 11.674 -1.848 -1.537 1.00 0.00 N ATOM 218 CA ASN A 23 12.230 -3.025 -0.845 1.00 0.00 C ATOM 219 C ASN A 23 12.351 -4.207 -1.752 1.00 0.00 C ATOM 220 O ASN A 23 13.181 -5.078 -1.544 1.00 0.00 O ATOM 221 CB ASN A 23 11.435 -3.401 0.426 1.00 0.00 C ATOM 222 CG ASN A 23 11.751 -2.496 1.593 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.632 -2.788 2.394 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.061 -1.395 1.697 1.00 0.00 N ATOM 0 H ASN A 23 10.665 -1.736 -1.435 1.00 0.00 H new ATOM 0 HA ASN A 23 13.232 -2.734 -0.531 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.368 -3.352 0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.658 -4.432 0.699 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.247 -0.747 2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.335 -1.182 1.013 1.00 0.00 H new ATOM 231 N ALA A 24 11.542 -4.236 -2.753 1.00 0.00 N ATOM 232 CA ALA A 24 11.531 -5.308 -3.689 1.00 0.00 C ATOM 233 C ALA A 24 11.383 -4.750 -5.076 1.00 0.00 C ATOM 234 O ALA A 24 12.410 -4.495 -5.715 1.00 0.00 O ATOM 235 CB ALA A 24 10.412 -6.287 -3.369 1.00 0.00 C ATOM 236 OXT ALA A 24 10.251 -4.534 -5.539 1.00 0.00 O ATOM 0 H ALA A 24 10.858 -3.505 -2.948 1.00 0.00 H new ATOM 0 HA ALA A 24 12.472 -5.855 -3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.420 -7.099 -4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.559 -6.694 -2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.453 -5.771 -3.413 1.00 0.00 H new TER 242 ALA A 24