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 38:sc= 0.174 USER MOD Single : A 11 GLN : amide:sc= -0.556 K(o=-0.56,f=-1.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -3.62 X(o=-3.6,f=-4!) USER MOD Single : A 23 ASN : amide:sc= 0.0151 X(o=0.015,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.241 6.848 -1.821 1.00 0.00 N ATOM 2 CA SER A 10 -5.131 6.554 -2.711 1.00 0.00 C ATOM 3 C SER A 10 -3.771 6.598 -1.999 1.00 0.00 C ATOM 4 O SER A 10 -2.873 5.834 -2.340 1.00 0.00 O ATOM 5 CB SER A 10 -5.150 7.538 -3.876 1.00 0.00 C ATOM 6 OG SER A 10 -6.425 7.545 -4.520 1.00 0.00 O ATOM 0 HA SER A 10 -5.258 5.534 -3.074 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.916 8.539 -3.515 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.377 7.270 -4.596 1.00 0.00 H new ATOM 0 HG SER A 10 -7.132 7.456 -3.847 1.00 0.00 H new ATOM 12 N GLN A 11 -3.646 7.435 -0.974 1.00 0.00 N ATOM 13 CA GLN A 11 -2.369 7.592 -0.279 1.00 0.00 C ATOM 14 C GLN A 11 -1.959 6.309 0.445 1.00 0.00 C ATOM 15 O GLN A 11 -0.769 6.029 0.588 1.00 0.00 O ATOM 16 CB GLN A 11 -2.371 8.824 0.667 1.00 0.00 C ATOM 17 CG GLN A 11 -3.157 8.692 1.968 1.00 0.00 C ATOM 18 CD GLN A 11 -2.378 8.027 3.087 1.00 0.00 C ATOM 19 OE1 GLN A 11 -1.144 8.109 3.155 1.00 0.00 O ATOM 20 NE2 GLN A 11 -3.078 7.381 3.960 1.00 0.00 N ATOM 0 H GLN A 11 -4.404 8.011 -0.607 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.611 7.784 -1.038 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.337 9.061 0.918 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.769 9.675 0.115 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.470 9.683 2.295 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.064 8.118 1.778 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.093 7.337 3.868 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.616 6.915 4.741 1.00 0.00 H new ATOM 29 N ASP A 12 -2.949 5.507 0.863 1.00 0.00 N ATOM 30 CA ASP A 12 -2.656 4.255 1.570 1.00 0.00 C ATOM 31 C ASP A 12 -1.962 3.328 0.614 1.00 0.00 C ATOM 32 O ASP A 12 -0.962 2.696 0.944 1.00 0.00 O ATOM 33 CB ASP A 12 -3.922 3.548 2.072 1.00 0.00 C ATOM 34 CG ASP A 12 -4.782 4.362 2.998 1.00 0.00 C ATOM 35 OD1 ASP A 12 -5.861 4.777 2.570 1.00 0.00 O ATOM 36 OD2 ASP A 12 -4.402 4.574 4.168 1.00 0.00 O ATOM 0 H ASP A 12 -3.941 5.699 0.727 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.041 4.501 2.435 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.521 3.253 1.210 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.629 2.632 2.585 1.00 0.00 H new ATOM 41 N TYR A 13 -2.485 3.300 -0.591 1.00 0.00 N ATOM 42 CA TYR A 13 -1.953 2.493 -1.668 1.00 0.00 C ATOM 43 C TYR A 13 -0.608 3.006 -2.082 1.00 0.00 C ATOM 44 O TYR A 13 0.321 2.243 -2.295 1.00 0.00 O ATOM 45 CB TYR A 13 -2.899 2.546 -2.866 1.00 0.00 C ATOM 46 CG TYR A 13 -2.349 1.882 -4.116 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.592 0.556 -4.355 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.593 2.595 -5.060 1.00 0.00 C ATOM 49 CE1 TYR A 13 -2.112 -0.065 -5.484 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.110 1.982 -6.183 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.373 0.653 -6.396 1.00 0.00 C ATOM 52 OH TYR A 13 -0.883 0.026 -7.524 1.00 0.00 O ATOM 0 H TYR A 13 -3.305 3.846 -0.855 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.855 1.465 -1.320 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.839 2.065 -2.595 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.127 3.588 -3.091 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.172 -0.013 -3.643 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.390 3.643 -4.897 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.314 -1.112 -5.654 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.525 2.541 -6.898 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.384 0.672 -8.066 1.00 0.00 H new ATOM 62 N LEU A 14 -0.528 4.298 -2.195 1.00 0.00 N ATOM 63 CA LEU A 14 0.646 4.977 -2.655 1.00 0.00 C ATOM 64 C LEU A 14 1.812 4.700 -1.711 1.00 0.00 C ATOM 65 O LEU A 14 2.927 4.434 -2.138 1.00 0.00 O ATOM 66 CB LEU A 14 0.334 6.455 -2.726 1.00 0.00 C ATOM 67 CG LEU A 14 1.047 7.262 -3.804 1.00 0.00 C ATOM 68 CD1 LEU A 14 0.638 6.759 -5.181 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.709 8.737 -3.665 1.00 0.00 C ATOM 0 H LEU A 14 -1.298 4.925 -1.964 1.00 0.00 H new ATOM 0 HA LEU A 14 0.936 4.621 -3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.740 6.568 -2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.571 6.898 -1.759 1.00 0.00 H new ATOM 0 HG LEU A 14 2.123 7.138 -3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.151 7.340 -5.948 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.909 5.708 -5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.440 6.869 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.224 9.303 -4.441 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.367 8.875 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.027 9.092 -2.685 1.00 0.00 H new ATOM 81 N SER A 15 1.538 4.728 -0.440 1.00 0.00 N ATOM 82 CA SER A 15 2.542 4.417 0.552 1.00 0.00 C ATOM 83 C SER A 15 2.855 2.891 0.527 1.00 0.00 C ATOM 84 O SER A 15 4.006 2.470 0.750 1.00 0.00 O ATOM 85 CB SER A 15 2.061 4.870 1.940 1.00 0.00 C ATOM 86 OG SER A 15 3.091 4.771 2.919 1.00 0.00 O ATOM 0 H SER A 15 0.623 4.964 -0.057 1.00 0.00 H new ATOM 0 HA SER A 15 3.463 4.953 0.323 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.711 5.901 1.884 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.210 4.261 2.246 1.00 0.00 H new ATOM 0 HG SER A 15 2.747 5.069 3.787 1.00 0.00 H new ATOM 92 N ASP A 16 1.831 2.088 0.215 1.00 0.00 N ATOM 93 CA ASP A 16 1.947 0.613 0.148 1.00 0.00 C ATOM 94 C ASP A 16 2.874 0.190 -0.927 1.00 0.00 C ATOM 95 O ASP A 16 3.934 -0.400 -0.681 1.00 0.00 O ATOM 96 CB ASP A 16 0.609 -0.044 -0.199 1.00 0.00 C ATOM 97 CG ASP A 16 0.694 -1.561 -0.274 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.887 -2.218 0.763 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.579 -2.122 -1.374 1.00 0.00 O ATOM 0 H ASP A 16 0.896 2.435 0.001 1.00 0.00 H new ATOM 0 HA ASP A 16 2.302 0.308 1.133 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.132 0.236 0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.258 0.343 -1.156 1.00 0.00 H new ATOM 104 N HIS A 17 2.495 0.505 -2.133 1.00 0.00 N ATOM 105 CA HIS A 17 3.189 -0.018 -3.238 1.00 0.00 C ATOM 106 C HIS A 17 4.599 0.544 -3.299 1.00 0.00 C ATOM 107 O HIS A 17 5.506 -0.133 -3.724 1.00 0.00 O ATOM 108 CB HIS A 17 2.427 0.140 -4.573 1.00 0.00 C ATOM 109 CG HIS A 17 2.363 1.532 -5.131 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.258 1.807 -6.461 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.393 2.727 -4.512 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.229 3.119 -6.606 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.308 3.730 -5.451 1.00 0.00 N ATOM 0 H HIS A 17 1.712 1.119 -2.359 1.00 0.00 H new ATOM 0 HA HIS A 17 3.264 -1.095 -3.087 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.895 -0.507 -5.315 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.408 -0.221 -4.432 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.210 1.120 -7.213 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.472 2.876 -3.445 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.150 3.624 -7.557 1.00 0.00 H new ATOM 121 N LEU A 18 4.759 1.782 -2.805 1.00 0.00 N ATOM 122 CA LEU A 18 6.031 2.455 -2.756 1.00 0.00 C ATOM 123 C LEU A 18 6.987 1.728 -1.841 1.00 0.00 C ATOM 124 O LEU A 18 8.156 1.523 -2.210 1.00 0.00 O ATOM 125 CB LEU A 18 5.810 3.912 -2.295 1.00 0.00 C ATOM 126 CG LEU A 18 7.023 4.853 -2.071 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.700 4.556 -0.751 1.00 0.00 C ATOM 128 CD2 LEU A 18 8.021 4.761 -3.222 1.00 0.00 C ATOM 0 H LEU A 18 3.989 2.335 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 18 6.480 2.461 -3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.163 4.389 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.254 3.874 -1.358 1.00 0.00 H new ATOM 0 HG LEU A 18 6.645 5.875 -2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.547 5.229 -0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.990 4.701 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.052 3.524 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.858 5.433 -3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.388 3.738 -3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.530 5.046 -4.153 1.00 0.00 H new ATOM 140 N TRP A 19 6.501 1.329 -0.653 1.00 0.00 N ATOM 141 CA TRP A 19 7.372 0.721 0.330 1.00 0.00 C ATOM 142 C TRP A 19 7.962 -0.529 -0.261 1.00 0.00 C ATOM 143 O TRP A 19 9.168 -0.771 -0.201 1.00 0.00 O ATOM 144 CB TRP A 19 6.639 0.432 1.712 1.00 0.00 C ATOM 145 CG TRP A 19 6.050 -0.973 1.935 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.753 -1.318 1.920 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.773 -2.191 2.212 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.610 -2.671 2.149 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.846 -3.219 2.331 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.106 -2.490 2.353 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.232 -4.533 2.586 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.490 -3.781 2.607 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.556 -4.787 2.720 1.00 0.00 C ATOM 0 H TRP A 19 5.526 1.420 -0.367 1.00 0.00 H new ATOM 0 HA TRP A 19 8.168 1.425 0.572 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.350 0.628 2.515 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.830 1.155 1.819 1.00 0.00 H new ATOM 0 HD1 TRP A 19 3.936 -0.632 1.752 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.726 -3.178 2.178 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.849 -1.711 2.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.500 -5.323 2.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.539 -4.013 2.720 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.885 -5.796 2.919 1.00 0.00 H new ATOM 164 N ARG A 20 7.112 -1.310 -0.840 1.00 0.00 N ATOM 165 CA ARG A 20 7.494 -2.544 -1.373 1.00 0.00 C ATOM 166 C ARG A 20 8.299 -2.381 -2.648 1.00 0.00 C ATOM 167 O ARG A 20 9.197 -3.145 -2.909 1.00 0.00 O ATOM 168 CB ARG A 20 6.287 -3.337 -1.543 1.00 0.00 C ATOM 169 CG ARG A 20 6.485 -4.813 -1.567 1.00 0.00 C ATOM 170 CD ARG A 20 5.173 -5.420 -1.210 1.00 0.00 C ATOM 171 NE ARG A 20 4.133 -4.902 -2.104 1.00 0.00 N ATOM 172 CZ ARG A 20 3.119 -4.114 -1.739 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.834 -3.922 -0.458 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.379 -3.536 -2.658 1.00 0.00 N ATOM 0 H ARG A 20 6.122 -1.092 -0.950 1.00 0.00 H new ATOM 0 HA ARG A 20 8.168 -3.068 -0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.597 -3.094 -0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.805 -3.038 -2.474 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.811 -5.145 -2.553 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.257 -5.113 -0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.229 -6.506 -1.291 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.924 -5.190 -0.174 1.00 0.00 H new ATOM 0 HE ARG A 20 4.189 -5.166 -3.088 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.393 -4.379 0.263 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.056 -3.317 -0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.580 -3.690 -3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.603 -2.933 -2.383 1.00 0.00 H new ATOM 188 N ALA A 21 7.984 -1.337 -3.409 1.00 0.00 N ATOM 189 CA ALA A 21 8.687 -1.025 -4.650 1.00 0.00 C ATOM 190 C ALA A 21 10.153 -0.709 -4.372 1.00 0.00 C ATOM 191 O ALA A 21 11.011 -0.928 -5.214 1.00 0.00 O ATOM 192 CB ALA A 21 8.012 0.141 -5.401 1.00 0.00 C ATOM 0 H ALA A 21 7.234 -0.683 -3.183 1.00 0.00 H new ATOM 0 HA ALA A 21 8.638 -1.905 -5.291 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.560 0.348 -6.320 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.984 -0.129 -5.644 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.014 1.030 -4.770 1.00 0.00 H new ATOM 198 N LEU A 22 10.437 -0.195 -3.181 1.00 0.00 N ATOM 199 CA LEU A 22 11.808 0.106 -2.818 1.00 0.00 C ATOM 200 C LEU A 22 12.464 -1.123 -2.193 1.00 0.00 C ATOM 201 O LEU A 22 13.658 -1.338 -2.341 1.00 0.00 O ATOM 202 CB LEU A 22 11.841 1.314 -1.856 1.00 0.00 C ATOM 203 CG LEU A 22 11.567 1.065 -0.362 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.860 0.834 0.410 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.770 2.188 0.253 1.00 0.00 C ATOM 0 H LEU A 22 9.745 0.018 -2.463 1.00 0.00 H new ATOM 0 HA LEU A 22 12.374 0.369 -3.712 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.823 1.780 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.111 2.042 -2.211 1.00 0.00 H new ATOM 0 HG LEU A 22 10.968 0.157 -0.294 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.630 0.661 1.461 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.376 -0.036 0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.500 1.711 0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.597 1.976 1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.323 3.122 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.813 2.279 -0.261 1.00 0.00 H new ATOM 217 N ASN A 23 11.666 -1.932 -1.513 1.00 0.00 N ATOM 218 CA ASN A 23 12.173 -3.123 -0.831 1.00 0.00 C ATOM 219 C ASN A 23 12.381 -4.283 -1.764 1.00 0.00 C ATOM 220 O ASN A 23 13.244 -5.135 -1.532 1.00 0.00 O ATOM 221 CB ASN A 23 11.284 -3.539 0.367 1.00 0.00 C ATOM 222 CG ASN A 23 11.622 -2.775 1.628 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.416 -3.234 2.442 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.056 -1.610 1.799 1.00 0.00 N ATOM 0 H ASN A 23 10.661 -1.789 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 23 13.150 -2.840 -0.440 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.237 -3.372 0.114 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.402 -4.607 0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.271 -1.055 2.628 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.399 -1.255 1.104 1.00 0.00 H new ATOM 231 N ALA A 24 11.623 -4.322 -2.811 1.00 0.00 N ATOM 232 CA ALA A 24 11.689 -5.408 -3.748 1.00 0.00 C ATOM 233 C ALA A 24 11.414 -4.897 -5.144 1.00 0.00 C ATOM 234 O ALA A 24 10.244 -4.889 -5.569 1.00 0.00 O ATOM 235 CB ALA A 24 10.709 -6.513 -3.352 1.00 0.00 C ATOM 236 OXT ALA A 24 12.378 -4.486 -5.831 1.00 0.00 O ATOM 0 H ALA A 24 10.938 -3.604 -3.046 1.00 0.00 H new ATOM 0 HA ALA A 24 12.691 -5.837 -3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.771 -7.329 -4.072 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.962 -6.885 -2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.695 -6.114 -3.342 1.00 0.00 H new TER 242 ALA A 24