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 35:sc= 0.364 USER MOD Single : A 11 GLN : amide:sc= -0.09 X(o=-0.09,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 87:sc= 1.02 USER MOD Single : A 17 HIS : no HE2:sc= -4.86! C(o=-4.9!,f=-5!) USER MOD Single : A 23 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -5.883 7.303 -2.202 1.00 0.00 N ATOM 2 CA SER A 10 -4.754 6.806 -2.939 1.00 0.00 C ATOM 3 C SER A 10 -3.481 6.740 -2.066 1.00 0.00 C ATOM 4 O SER A 10 -2.615 5.940 -2.332 1.00 0.00 O ATOM 5 CB SER A 10 -4.514 7.709 -4.137 1.00 0.00 C ATOM 6 OG SER A 10 -5.752 8.016 -4.785 1.00 0.00 O ATOM 0 HA SER A 10 -4.976 5.790 -3.267 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.027 8.629 -3.815 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.840 7.220 -4.840 1.00 0.00 H new ATOM 0 HG SER A 10 -6.461 8.098 -4.114 1.00 0.00 H new ATOM 12 N GLN A 11 -3.405 7.547 -0.989 1.00 0.00 N ATOM 13 CA GLN A 11 -2.183 7.586 -0.161 1.00 0.00 C ATOM 14 C GLN A 11 -1.937 6.285 0.576 1.00 0.00 C ATOM 15 O GLN A 11 -0.799 5.941 0.869 1.00 0.00 O ATOM 16 CB GLN A 11 -2.134 8.816 0.791 1.00 0.00 C ATOM 17 CG GLN A 11 -3.066 8.822 2.014 1.00 0.00 C ATOM 18 CD GLN A 11 -2.436 8.270 3.292 1.00 0.00 C ATOM 19 OE1 GLN A 11 -1.777 9.006 4.031 1.00 0.00 O ATOM 20 NE2 GLN A 11 -2.723 7.044 3.628 1.00 0.00 N ATOM 0 H GLN A 11 -4.154 8.166 -0.678 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.357 7.709 -0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.110 8.918 1.151 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.354 9.705 0.199 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.396 9.844 2.199 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.956 8.237 1.780 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.270 6.457 2.998 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.401 6.671 4.521 1.00 0.00 H new ATOM 29 N ASP A 12 -3.004 5.534 0.835 1.00 0.00 N ATOM 30 CA ASP A 12 -2.881 4.262 1.564 1.00 0.00 C ATOM 31 C ASP A 12 -2.165 3.285 0.659 1.00 0.00 C ATOM 32 O ASP A 12 -1.211 2.588 1.048 1.00 0.00 O ATOM 33 CB ASP A 12 -4.268 3.680 1.896 1.00 0.00 C ATOM 34 CG ASP A 12 -5.241 4.678 2.490 1.00 0.00 C ATOM 35 OD1 ASP A 12 -4.930 5.305 3.515 1.00 0.00 O ATOM 36 OD2 ASP A 12 -6.340 4.837 1.927 1.00 0.00 O ATOM 0 H ASP A 12 -3.956 5.775 0.557 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.340 4.431 2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.702 3.266 0.986 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.143 2.853 2.595 1.00 0.00 H new ATOM 41 N TYR A 13 -2.595 3.324 -0.572 1.00 0.00 N ATOM 42 CA TYR A 13 -2.093 2.510 -1.641 1.00 0.00 C ATOM 43 C TYR A 13 -0.691 2.914 -2.012 1.00 0.00 C ATOM 44 O TYR A 13 0.175 2.072 -2.214 1.00 0.00 O ATOM 45 CB TYR A 13 -3.023 2.691 -2.836 1.00 0.00 C ATOM 46 CG TYR A 13 -2.541 2.104 -4.144 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.801 0.792 -4.453 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.860 2.885 -5.087 1.00 0.00 C ATOM 49 CE1 TYR A 13 -2.411 0.247 -5.661 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.461 2.349 -6.288 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.741 1.031 -6.575 1.00 0.00 C ATOM 52 OH TYR A 13 -1.355 0.497 -7.794 1.00 0.00 O ATOM 0 H TYR A 13 -3.340 3.954 -0.869 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.062 1.466 -1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.987 2.244 -2.593 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.194 3.758 -2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.321 0.173 -3.737 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.646 3.921 -4.868 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.630 -0.786 -5.887 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.930 2.959 -7.004 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.895 1.183 -8.321 1.00 0.00 H new ATOM 62 N LEU A 14 -0.490 4.203 -2.091 1.00 0.00 N ATOM 63 CA LEU A 14 0.748 4.778 -2.507 1.00 0.00 C ATOM 64 C LEU A 14 1.846 4.377 -1.543 1.00 0.00 C ATOM 65 O LEU A 14 2.844 3.853 -1.950 1.00 0.00 O ATOM 66 CB LEU A 14 0.593 6.286 -2.571 1.00 0.00 C ATOM 67 CG LEU A 14 1.350 7.028 -3.688 1.00 0.00 C ATOM 68 CD1 LEU A 14 2.857 6.852 -3.583 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.844 6.573 -5.049 1.00 0.00 C ATOM 0 H LEU A 14 -1.205 4.893 -1.861 1.00 0.00 H new ATOM 0 HA LEU A 14 1.022 4.413 -3.497 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.468 6.512 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.914 6.699 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 14 1.152 8.093 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.344 7.394 -4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.203 7.242 -2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.106 5.793 -3.654 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.384 7.102 -5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.006 5.500 -5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.221 6.790 -5.132 1.00 0.00 H new ATOM 81 N SER A 15 1.619 4.561 -0.264 1.00 0.00 N ATOM 82 CA SER A 15 2.566 4.191 0.729 1.00 0.00 C ATOM 83 C SER A 15 2.835 2.677 0.715 1.00 0.00 C ATOM 84 O SER A 15 3.962 2.231 0.987 1.00 0.00 O ATOM 85 CB SER A 15 2.017 4.629 2.049 1.00 0.00 C ATOM 86 OG SER A 15 1.743 6.022 2.022 1.00 0.00 O ATOM 0 H SER A 15 0.763 4.975 0.106 1.00 0.00 H new ATOM 0 HA SER A 15 3.524 4.672 0.534 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.106 4.075 2.275 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.731 4.406 2.842 1.00 0.00 H new ATOM 0 HG SER A 15 0.839 6.171 1.675 1.00 0.00 H new ATOM 92 N ASP A 16 1.809 1.909 0.358 1.00 0.00 N ATOM 93 CA ASP A 16 1.894 0.449 0.302 1.00 0.00 C ATOM 94 C ASP A 16 2.784 0.023 -0.829 1.00 0.00 C ATOM 95 O ASP A 16 3.838 -0.588 -0.629 1.00 0.00 O ATOM 96 CB ASP A 16 0.525 -0.147 0.011 1.00 0.00 C ATOM 97 CG ASP A 16 0.384 -1.608 0.372 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.385 -2.466 -0.526 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.218 -1.927 1.568 1.00 0.00 O ATOM 0 H ASP A 16 0.895 2.279 0.099 1.00 0.00 H new ATOM 0 HA ASP A 16 2.281 0.108 1.262 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.228 0.422 0.556 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.309 -0.026 -1.051 1.00 0.00 H new ATOM 104 N HIS A 17 2.390 0.374 -2.024 1.00 0.00 N ATOM 105 CA HIS A 17 3.075 -0.141 -3.149 1.00 0.00 C ATOM 106 C HIS A 17 4.470 0.461 -3.280 1.00 0.00 C ATOM 107 O HIS A 17 5.364 -0.183 -3.757 1.00 0.00 O ATOM 108 CB HIS A 17 2.267 -0.050 -4.465 1.00 0.00 C ATOM 109 CG HIS A 17 2.159 1.309 -5.104 1.00 0.00 C ATOM 110 ND1 HIS A 17 1.943 1.492 -6.437 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.240 2.546 -4.578 1.00 0.00 C ATOM 112 CE1 HIS A 17 1.901 2.788 -6.673 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.073 3.480 -5.577 1.00 0.00 N ATOM 0 H HIS A 17 1.613 1.002 -2.228 1.00 0.00 H new ATOM 0 HA HIS A 17 3.195 -1.209 -2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.718 -0.730 -5.188 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.258 -0.415 -4.270 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.833 0.754 -7.132 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.409 2.771 -3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.744 3.224 -7.649 1.00 0.00 H new ATOM 121 N LEU A 18 4.631 1.691 -2.802 1.00 0.00 N ATOM 122 CA LEU A 18 5.890 2.404 -2.859 1.00 0.00 C ATOM 123 C LEU A 18 6.895 1.746 -1.957 1.00 0.00 C ATOM 124 O LEU A 18 8.053 1.558 -2.353 1.00 0.00 O ATOM 125 CB LEU A 18 5.661 3.888 -2.473 1.00 0.00 C ATOM 126 CG LEU A 18 6.855 4.871 -2.377 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.617 4.668 -1.087 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.782 4.740 -3.582 1.00 0.00 C ATOM 0 H LEU A 18 3.879 2.221 -2.361 1.00 0.00 H new ATOM 0 HA LEU A 18 6.287 2.373 -3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.960 4.304 -3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.161 3.895 -1.505 1.00 0.00 H new ATOM 0 HG LEU A 18 6.451 5.883 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.450 5.369 -1.042 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.952 4.840 -0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.999 3.648 -1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.609 5.443 -3.483 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.174 3.724 -3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.226 4.959 -4.494 1.00 0.00 H new ATOM 140 N TRP A 19 6.455 1.368 -0.747 1.00 0.00 N ATOM 141 CA TRP A 19 7.365 0.786 0.205 1.00 0.00 C ATOM 142 C TRP A 19 7.932 -0.475 -0.394 1.00 0.00 C ATOM 143 O TRP A 19 9.138 -0.720 -0.369 1.00 0.00 O ATOM 144 CB TRP A 19 6.693 0.528 1.613 1.00 0.00 C ATOM 145 CG TRP A 19 6.159 -0.872 1.894 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.878 -1.234 1.944 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.917 -2.064 2.172 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.763 -2.576 2.215 1.00 0.00 N ATOM 149 CE2 TRP A 19 6.015 -3.102 2.360 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.263 -2.332 2.263 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.434 -4.401 2.639 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.684 -3.607 2.537 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.773 -4.628 2.723 1.00 0.00 C ATOM 0 H TRP A 19 5.491 1.459 -0.425 1.00 0.00 H new ATOM 0 HA TRP A 19 8.171 1.492 0.404 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.425 0.769 2.384 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.868 1.231 1.725 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.044 -0.564 1.792 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.888 -3.094 2.295 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.985 -1.541 2.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.721 -5.200 2.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.741 -3.816 2.608 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.130 -5.624 2.939 1.00 0.00 H new ATOM 164 N ARG A 20 7.063 -1.252 -0.967 1.00 0.00 N ATOM 165 CA ARG A 20 7.436 -2.491 -1.520 1.00 0.00 C ATOM 166 C ARG A 20 8.238 -2.311 -2.801 1.00 0.00 C ATOM 167 O ARG A 20 9.192 -3.020 -3.033 1.00 0.00 O ATOM 168 CB ARG A 20 6.225 -3.323 -1.689 1.00 0.00 C ATOM 169 CG ARG A 20 6.485 -4.797 -1.815 1.00 0.00 C ATOM 170 CD ARG A 20 5.316 -5.510 -1.208 1.00 0.00 C ATOM 171 NE ARG A 20 4.061 -5.066 -1.832 1.00 0.00 N ATOM 172 CZ ARG A 20 3.003 -4.567 -1.185 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.906 -4.681 0.132 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.026 -4.008 -1.866 1.00 0.00 N ATOM 0 H ARG A 20 6.072 -1.030 -1.058 1.00 0.00 H new ATOM 0 HA ARG A 20 8.108 -3.017 -0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.565 -3.156 -0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.691 -2.986 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.605 -5.078 -2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.409 -5.069 -1.304 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.432 -6.586 -1.337 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.283 -5.319 -0.135 1.00 0.00 H new ATOM 0 HE ARG A 20 3.992 -5.146 -2.847 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.642 -5.152 0.659 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.096 -4.298 0.619 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.078 -3.957 -2.883 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.217 -3.626 -1.377 1.00 0.00 H new ATOM 188 N ALA A 21 7.870 -1.314 -3.590 1.00 0.00 N ATOM 189 CA ALA A 21 8.563 -0.983 -4.828 1.00 0.00 C ATOM 190 C ALA A 21 10.037 -0.632 -4.564 1.00 0.00 C ATOM 191 O ALA A 21 10.900 -0.835 -5.427 1.00 0.00 O ATOM 192 CB ALA A 21 7.850 0.170 -5.564 1.00 0.00 C ATOM 0 H ALA A 21 7.076 -0.706 -3.389 1.00 0.00 H new ATOM 0 HA ALA A 21 8.539 -1.864 -5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.385 0.400 -6.485 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.829 -0.127 -5.802 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.832 1.053 -4.925 1.00 0.00 H new ATOM 198 N LEU A 22 10.323 -0.119 -3.374 1.00 0.00 N ATOM 199 CA LEU A 22 11.687 0.227 -3.015 1.00 0.00 C ATOM 200 C LEU A 22 12.384 -0.942 -2.302 1.00 0.00 C ATOM 201 O LEU A 22 13.593 -1.093 -2.389 1.00 0.00 O ATOM 202 CB LEU A 22 11.692 1.495 -2.134 1.00 0.00 C ATOM 203 CG LEU A 22 11.442 1.322 -0.627 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.754 1.244 0.144 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.558 2.414 -0.072 1.00 0.00 C ATOM 0 H LEU A 22 9.632 0.065 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 22 12.246 0.433 -3.928 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.657 1.986 -2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.935 2.176 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 22 10.914 0.377 -0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.545 1.122 1.207 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.335 0.393 -0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.322 2.161 -0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.407 2.253 0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.033 3.382 -0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.594 2.396 -0.581 1.00 0.00 H new ATOM 217 N ASN A 23 11.620 -1.755 -1.585 1.00 0.00 N ATOM 218 CA ASN A 23 12.208 -2.862 -0.816 1.00 0.00 C ATOM 219 C ASN A 23 12.329 -4.136 -1.602 1.00 0.00 C ATOM 220 O ASN A 23 13.059 -5.052 -1.209 1.00 0.00 O ATOM 221 CB ASN A 23 11.482 -3.120 0.519 1.00 0.00 C ATOM 222 CG ASN A 23 11.792 -2.068 1.564 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.734 -2.199 2.328 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.030 -1.025 1.599 1.00 0.00 N ATOM 0 H ASN A 23 10.605 -1.678 -1.515 1.00 0.00 H new ATOM 0 HA ASN A 23 13.219 -2.526 -0.586 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.406 -3.147 0.344 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.768 -4.100 0.900 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.209 -0.285 2.278 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.249 -0.942 0.948 1.00 0.00 H new ATOM 231 N ALA A 24 11.639 -4.217 -2.693 1.00 0.00 N ATOM 232 CA ALA A 24 11.679 -5.408 -3.499 1.00 0.00 C ATOM 233 C ALA A 24 12.347 -5.122 -4.831 1.00 0.00 C ATOM 234 O ALA A 24 13.590 -5.151 -4.883 1.00 0.00 O ATOM 235 CB ALA A 24 10.280 -5.992 -3.672 1.00 0.00 C ATOM 236 OXT ALA A 24 11.650 -4.854 -5.837 1.00 0.00 O ATOM 0 H ALA A 24 11.038 -3.475 -3.053 1.00 0.00 H new ATOM 0 HA ALA A 24 12.278 -6.161 -2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.335 -6.892 -4.285 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.867 -6.243 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.638 -5.259 -4.160 1.00 0.00 H new TER 242 ALA A 24