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 34:sc= 0.0979 USER MOD Single : A 11 GLN : amide:sc= -0.515 K(o=-0.51,f=-1.5) 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= -5.3! C(o=-5.3!,f=-6.4!) USER MOD Single : A 23 ASN : amide:sc= 0.433 K(o=0.43,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.073 6.825 -2.381 1.00 0.00 N ATOM 2 CA SER A 10 -4.806 6.374 -2.884 1.00 0.00 C ATOM 3 C SER A 10 -3.617 6.640 -1.963 1.00 0.00 C ATOM 4 O SER A 10 -2.530 6.183 -2.256 1.00 0.00 O ATOM 5 CB SER A 10 -4.569 6.901 -4.294 1.00 0.00 C ATOM 6 OG SER A 10 -5.602 6.446 -5.158 1.00 0.00 O ATOM 0 HA SER A 10 -4.873 5.287 -2.921 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.543 7.991 -4.285 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.600 6.562 -4.661 1.00 0.00 H new ATOM 0 HG SER A 10 -6.446 6.397 -4.662 1.00 0.00 H new ATOM 12 N GLN A 11 -3.815 7.329 -0.831 1.00 0.00 N ATOM 13 CA GLN A 11 -2.686 7.573 0.076 1.00 0.00 C ATOM 14 C GLN A 11 -2.187 6.260 0.679 1.00 0.00 C ATOM 15 O GLN A 11 -0.983 6.038 0.815 1.00 0.00 O ATOM 16 CB GLN A 11 -2.995 8.664 1.153 1.00 0.00 C ATOM 17 CG GLN A 11 -4.026 8.315 2.231 1.00 0.00 C ATOM 18 CD GLN A 11 -3.477 7.439 3.354 1.00 0.00 C ATOM 19 OE1 GLN A 11 -2.299 7.498 3.689 1.00 0.00 O ATOM 20 NE2 GLN A 11 -4.308 6.635 3.929 1.00 0.00 N ATOM 0 H GLN A 11 -4.710 7.714 -0.529 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.872 7.990 -0.517 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.060 8.921 1.651 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.338 9.561 0.636 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.414 9.238 2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.867 7.803 1.763 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.282 6.608 3.629 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.990 6.027 4.684 1.00 0.00 H new ATOM 29 N ASP A 12 -3.131 5.361 0.951 1.00 0.00 N ATOM 30 CA ASP A 12 -2.828 4.061 1.536 1.00 0.00 C ATOM 31 C ASP A 12 -2.056 3.246 0.538 1.00 0.00 C ATOM 32 O ASP A 12 -1.051 2.625 0.861 1.00 0.00 O ATOM 33 CB ASP A 12 -4.131 3.337 1.878 1.00 0.00 C ATOM 34 CG ASP A 12 -3.931 2.029 2.618 1.00 0.00 C ATOM 35 OD1 ASP A 12 -3.913 2.053 3.860 1.00 0.00 O ATOM 36 OD2 ASP A 12 -3.849 0.953 1.990 1.00 0.00 O ATOM 0 H ASP A 12 -4.123 5.515 0.772 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.240 4.195 2.444 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.752 3.995 2.485 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.679 3.142 0.956 1.00 0.00 H new ATOM 41 N TYR A 13 -2.510 3.320 -0.689 1.00 0.00 N ATOM 42 CA TYR A 13 -1.935 2.594 -1.796 1.00 0.00 C ATOM 43 C TYR A 13 -0.558 3.073 -2.120 1.00 0.00 C ATOM 44 O TYR A 13 0.359 2.275 -2.272 1.00 0.00 O ATOM 45 CB TYR A 13 -2.805 2.763 -3.026 1.00 0.00 C ATOM 46 CG TYR A 13 -2.255 2.087 -4.258 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.412 0.731 -4.426 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.608 2.814 -5.264 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.954 0.094 -5.561 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.140 2.184 -6.393 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.322 0.826 -6.542 1.00 0.00 C ATOM 52 OH TYR A 13 -0.871 0.198 -7.683 1.00 0.00 O ATOM 0 H TYR A 13 -3.307 3.899 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.879 1.546 -1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.797 2.363 -2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.927 3.827 -3.230 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.903 0.154 -3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.475 3.880 -5.152 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.090 -0.971 -5.679 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.632 2.751 -7.159 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.450 0.856 -8.274 1.00 0.00 H new ATOM 62 N LEU A 14 -0.427 4.366 -2.237 1.00 0.00 N ATOM 63 CA LEU A 14 0.795 4.978 -2.665 1.00 0.00 C ATOM 64 C LEU A 14 1.894 4.683 -1.671 1.00 0.00 C ATOM 65 O LEU A 14 2.983 4.310 -2.035 1.00 0.00 O ATOM 66 CB LEU A 14 0.588 6.459 -2.800 1.00 0.00 C ATOM 67 CG LEU A 14 1.523 7.175 -3.755 1.00 0.00 C ATOM 68 CD1 LEU A 14 1.241 6.715 -5.170 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.366 8.675 -3.641 1.00 0.00 C ATOM 0 H LEU A 14 -1.175 5.029 -2.035 1.00 0.00 H new ATOM 0 HA LEU A 14 1.089 4.572 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.437 6.635 -3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.691 6.912 -1.814 1.00 0.00 H new ATOM 0 HG LEU A 14 2.553 6.930 -3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.911 7.228 -5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.400 5.639 -5.241 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.208 6.947 -5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.047 9.166 -4.336 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.340 8.953 -3.882 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.598 8.989 -2.623 1.00 0.00 H new ATOM 81 N SER A 15 1.572 4.811 -0.425 1.00 0.00 N ATOM 82 CA SER A 15 2.503 4.507 0.638 1.00 0.00 C ATOM 83 C SER A 15 2.851 2.987 0.648 1.00 0.00 C ATOM 84 O SER A 15 3.993 2.587 0.953 1.00 0.00 O ATOM 85 CB SER A 15 1.888 4.949 1.972 1.00 0.00 C ATOM 86 OG SER A 15 2.757 4.731 3.070 1.00 0.00 O ATOM 0 H SER A 15 0.657 5.129 -0.104 1.00 0.00 H new ATOM 0 HA SER A 15 3.436 5.048 0.478 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.635 6.008 1.918 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.957 4.406 2.136 1.00 0.00 H new ATOM 0 HG SER A 15 2.322 5.029 3.896 1.00 0.00 H new ATOM 92 N ASP A 16 1.885 2.170 0.260 1.00 0.00 N ATOM 93 CA ASP A 16 2.023 0.706 0.274 1.00 0.00 C ATOM 94 C ASP A 16 2.920 0.242 -0.813 1.00 0.00 C ATOM 95 O ASP A 16 3.966 -0.363 -0.573 1.00 0.00 O ATOM 96 CB ASP A 16 0.685 0.043 0.013 1.00 0.00 C ATOM 97 CG ASP A 16 0.707 -1.461 0.159 1.00 0.00 C ATOM 98 OD1 ASP A 16 1.234 -1.986 1.157 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.172 -2.156 -0.734 1.00 0.00 O ATOM 0 H ASP A 16 0.978 2.495 -0.076 1.00 0.00 H new ATOM 0 HA ASP A 16 2.422 0.443 1.254 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.053 0.454 0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.356 0.295 -0.995 1.00 0.00 H new ATOM 104 N HIS A 17 2.529 0.541 -2.023 1.00 0.00 N ATOM 105 CA HIS A 17 3.212 -0.014 -3.130 1.00 0.00 C ATOM 106 C HIS A 17 4.628 0.547 -3.230 1.00 0.00 C ATOM 107 O HIS A 17 5.522 -0.128 -3.673 1.00 0.00 O ATOM 108 CB HIS A 17 2.430 0.116 -4.463 1.00 0.00 C ATOM 109 CG HIS A 17 2.402 1.488 -5.083 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.291 1.712 -6.427 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.475 2.705 -4.515 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.300 3.022 -6.624 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.410 3.672 -5.492 1.00 0.00 N ATOM 0 H HIS A 17 1.750 1.159 -2.252 1.00 0.00 H new ATOM 0 HA HIS A 17 3.288 -1.086 -2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.863 -0.578 -5.184 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.402 -0.204 -4.291 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.215 0.997 -7.150 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.570 2.894 -3.456 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.226 3.493 -7.593 1.00 0.00 H new ATOM 121 N LEU A 18 4.802 1.781 -2.754 1.00 0.00 N ATOM 122 CA LEU A 18 6.069 2.462 -2.774 1.00 0.00 C ATOM 123 C LEU A 18 7.046 1.766 -1.872 1.00 0.00 C ATOM 124 O LEU A 18 8.185 1.493 -2.288 1.00 0.00 O ATOM 125 CB LEU A 18 5.861 3.941 -2.361 1.00 0.00 C ATOM 126 CG LEU A 18 7.076 4.897 -2.233 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.835 4.642 -0.953 1.00 0.00 C ATOM 128 CD2 LEU A 18 8.002 4.783 -3.440 1.00 0.00 C ATOM 0 H LEU A 18 4.048 2.331 -2.341 1.00 0.00 H new ATOM 0 HA LEU A 18 6.485 2.442 -3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.176 4.385 -3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.350 3.938 -1.398 1.00 0.00 H new ATOM 0 HG LEU A 18 6.689 5.916 -2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.681 5.326 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.175 4.801 -0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.198 3.614 -0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.843 5.466 -3.319 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.373 3.761 -3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.453 5.041 -4.346 1.00 0.00 H new ATOM 140 N TRP A 19 6.605 1.458 -0.639 1.00 0.00 N ATOM 141 CA TRP A 19 7.487 0.848 0.329 1.00 0.00 C ATOM 142 C TRP A 19 8.023 -0.446 -0.253 1.00 0.00 C ATOM 143 O TRP A 19 9.223 -0.734 -0.215 1.00 0.00 O ATOM 144 CB TRP A 19 6.782 0.624 1.736 1.00 0.00 C ATOM 145 CG TRP A 19 6.185 -0.757 2.020 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.883 -1.074 2.087 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.897 -1.981 2.280 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.732 -2.415 2.354 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.965 -2.983 2.474 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.230 -2.302 2.348 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.340 -4.293 2.737 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.601 -3.591 2.607 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.661 -4.573 2.799 1.00 0.00 C ATOM 0 H TRP A 19 5.655 1.625 -0.308 1.00 0.00 H new ATOM 0 HA TRP A 19 8.317 1.526 0.529 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.512 0.841 2.516 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.985 1.361 1.833 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.070 -0.376 1.951 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.842 -2.905 2.447 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.981 -1.540 2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.600 -5.065 2.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.650 -3.841 2.662 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.982 -5.584 3.003 1.00 0.00 H new ATOM 164 N ARG A 20 7.131 -1.205 -0.808 1.00 0.00 N ATOM 165 CA ARG A 20 7.445 -2.476 -1.313 1.00 0.00 C ATOM 166 C ARG A 20 8.260 -2.394 -2.592 1.00 0.00 C ATOM 167 O ARG A 20 9.166 -3.162 -2.783 1.00 0.00 O ATOM 168 CB ARG A 20 6.191 -3.234 -1.460 1.00 0.00 C ATOM 169 CG ARG A 20 6.341 -4.724 -1.515 1.00 0.00 C ATOM 170 CD ARG A 20 5.063 -5.308 -1.013 1.00 0.00 C ATOM 171 NE ARG A 20 3.922 -4.780 -1.775 1.00 0.00 N ATOM 172 CZ ARG A 20 2.909 -4.075 -1.260 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.727 -4.016 0.057 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.053 -3.468 -2.066 1.00 0.00 N ATOM 0 H ARG A 20 6.152 -0.941 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 20 8.091 -3.009 -0.615 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.535 -2.983 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.691 -2.903 -2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.542 -5.054 -2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.181 -5.050 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.094 -6.394 -1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.941 -5.075 0.045 1.00 0.00 H new ATOM 0 HE ARG A 20 3.901 -4.966 -2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.363 -4.511 0.682 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.952 -3.476 0.441 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.167 -3.539 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.279 -2.930 -1.676 1.00 0.00 H new ATOM 188 N ALA A 21 7.947 -1.420 -3.432 1.00 0.00 N ATOM 189 CA ALA A 21 8.652 -1.199 -4.692 1.00 0.00 C ATOM 190 C ALA A 21 10.130 -0.872 -4.448 1.00 0.00 C ATOM 191 O ALA A 21 10.987 -1.181 -5.276 1.00 0.00 O ATOM 192 CB ALA A 21 7.974 -0.082 -5.513 1.00 0.00 C ATOM 0 H ALA A 21 7.193 -0.755 -3.261 1.00 0.00 H new ATOM 0 HA ALA A 21 8.603 -2.123 -5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.517 0.064 -6.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.945 -0.365 -5.733 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.981 0.846 -4.940 1.00 0.00 H new ATOM 198 N LEU A 22 10.424 -0.248 -3.315 1.00 0.00 N ATOM 199 CA LEU A 22 11.805 0.082 -2.972 1.00 0.00 C ATOM 200 C LEU A 22 12.478 -1.112 -2.275 1.00 0.00 C ATOM 201 O LEU A 22 13.700 -1.284 -2.336 1.00 0.00 O ATOM 202 CB LEU A 22 11.835 1.344 -2.085 1.00 0.00 C ATOM 203 CG LEU A 22 11.562 1.177 -0.582 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.853 1.011 0.196 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.752 2.320 -0.030 1.00 0.00 C ATOM 0 H LEU A 22 9.733 0.039 -2.622 1.00 0.00 H new ATOM 0 HA LEU A 22 12.365 0.294 -3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.815 1.807 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.103 2.048 -2.481 1.00 0.00 H new ATOM 0 HG LEU A 22 10.973 0.267 -0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.627 0.895 1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.382 0.127 -0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.480 1.891 0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.581 2.164 1.035 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.294 3.254 -0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.794 2.371 -0.548 1.00 0.00 H new ATOM 217 N ASN A 23 11.679 -1.927 -1.609 1.00 0.00 N ATOM 218 CA ASN A 23 12.205 -3.105 -0.897 1.00 0.00 C ATOM 219 C ASN A 23 12.341 -4.306 -1.789 1.00 0.00 C ATOM 220 O ASN A 23 13.155 -5.191 -1.529 1.00 0.00 O ATOM 221 CB ASN A 23 11.398 -3.453 0.377 1.00 0.00 C ATOM 222 CG ASN A 23 11.783 -2.575 1.550 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.645 -2.936 2.354 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.186 -1.425 1.652 1.00 0.00 N ATOM 0 H ASN A 23 10.669 -1.806 -1.539 1.00 0.00 H new ATOM 0 HA ASN A 23 13.206 -2.819 -0.574 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.333 -3.340 0.174 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.564 -4.499 0.637 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.427 -0.791 2.414 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.477 -1.156 0.970 1.00 0.00 H new ATOM 231 N ALA A 24 11.567 -4.339 -2.826 1.00 0.00 N ATOM 232 CA ALA A 24 11.568 -5.437 -3.751 1.00 0.00 C ATOM 233 C ALA A 24 11.220 -4.929 -5.131 1.00 0.00 C ATOM 234 O ALA A 24 12.145 -4.678 -5.924 1.00 0.00 O ATOM 235 CB ALA A 24 10.584 -6.519 -3.307 1.00 0.00 C ATOM 236 OXT ALA A 24 10.021 -4.749 -5.432 1.00 0.00 O ATOM 0 H ALA A 24 10.907 -3.598 -3.061 1.00 0.00 H new ATOM 0 HA ALA A 24 12.562 -5.884 -3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.601 -7.342 -4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.870 -6.888 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.579 -6.100 -3.260 1.00 0.00 H new TER 242 ALA A 24