USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 132:sc= 1.18 USER MOD Single : A 4 GLN : amide:sc= -1.08 X(o=-1.1,f=-1.6) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 122:sc= 0.301 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.470 21.477 26.039 1.00 0.00 N ATOM 2 CA GLY A 1 20.574 21.270 25.124 1.00 0.00 C ATOM 3 C GLY A 1 21.355 22.425 24.512 1.00 0.00 C ATOM 4 O GLY A 1 20.842 23.543 24.516 1.00 0.00 O ATOM 0 H2 GLY A 1 19.084 20.557 26.332 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.299 20.645 25.646 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.185 20.681 24.293 1.00 0.00 H new ATOM 8 N LEU A 2 22.539 22.041 24.030 1.00 0.00 N ATOM 9 CA LEU A 2 23.510 23.007 23.558 1.00 0.00 C ATOM 10 C LEU A 2 24.056 22.809 22.151 1.00 0.00 C ATOM 11 O LEU A 2 24.420 23.847 21.604 1.00 0.00 O ATOM 12 CB LEU A 2 24.618 23.015 24.610 1.00 0.00 C ATOM 13 CG LEU A 2 24.311 23.552 26.005 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.611 23.483 26.800 1.00 0.00 C ATOM 15 CD2 LEU A 2 23.780 24.982 25.927 1.00 0.00 C ATOM 0 H LEU A 2 22.840 21.069 23.960 1.00 0.00 H new ATOM 0 HA LEU A 2 23.008 23.968 23.449 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.972 21.990 24.723 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.448 23.597 24.209 1.00 0.00 H new ATOM 0 HG LEU A 2 23.536 22.960 26.492 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.441 23.858 27.809 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.952 22.449 26.850 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.370 24.092 26.310 1.00 0.00 H new ATOM 0 HD21 LEU A 2 23.567 25.346 26.932 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.528 25.623 25.459 1.00 0.00 H new ATOM 0 HD23 LEU A 2 22.866 24.999 25.334 1.00 0.00 H new ATOM 27 N SER A 3 23.985 21.664 21.469 1.00 0.00 N ATOM 28 CA SER A 3 24.405 21.324 20.124 1.00 0.00 C ATOM 29 C SER A 3 23.465 20.322 19.466 1.00 0.00 C ATOM 30 O SER A 3 22.512 19.823 20.060 1.00 0.00 O ATOM 31 CB SER A 3 25.847 20.826 20.103 1.00 0.00 C ATOM 32 OG SER A 3 26.684 21.868 20.551 1.00 0.00 O ATOM 0 H SER A 3 23.573 20.847 21.919 1.00 0.00 H new ATOM 0 HA SER A 3 24.358 22.240 19.535 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.955 19.951 20.743 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.128 20.520 19.095 1.00 0.00 H new ATOM 0 HG SER A 3 27.304 21.522 21.226 1.00 0.00 H new ATOM 38 N GLN A 4 23.674 19.956 18.200 1.00 0.00 N ATOM 39 CA GLN A 4 22.847 18.987 17.511 1.00 0.00 C ATOM 40 C GLN A 4 23.049 17.569 18.027 1.00 0.00 C ATOM 41 O GLN A 4 24.126 17.249 18.526 1.00 0.00 O ATOM 42 CB GLN A 4 23.096 19.077 16.008 1.00 0.00 C ATOM 43 CG GLN A 4 22.687 20.372 15.310 1.00 0.00 C ATOM 44 CD GLN A 4 23.559 21.557 15.697 1.00 0.00 C ATOM 45 OE1 GLN A 4 24.782 21.453 15.634 1.00 0.00 O ATOM 46 NE2 GLN A 4 23.026 22.709 16.109 1.00 0.00 N ATOM 0 H GLN A 4 24.430 20.332 17.627 1.00 0.00 H new ATOM 0 HA GLN A 4 21.805 19.232 17.716 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.160 18.920 15.832 1.00 0.00 H new ATOM 0 HB3 GLN A 4 22.568 18.253 15.528 1.00 0.00 H new ATOM 0 HG2 GLN A 4 22.737 20.228 14.231 1.00 0.00 H new ATOM 0 HG3 GLN A 4 21.649 20.597 15.553 1.00 0.00 H new ATOM 0 HE21 GLN A 4 22.013 22.810 16.166 1.00 0.00 H new ATOM 0 HE22 GLN A 4 23.632 23.488 16.366 1.00 0.00 H new ATOM 55 N GLY A 5 22.062 16.691 17.838 1.00 0.00 N ATOM 56 CA GLY A 5 22.158 15.309 18.263 1.00 0.00 C ATOM 57 C GLY A 5 20.896 14.488 18.039 1.00 0.00 C ATOM 58 O GLY A 5 20.240 14.579 17.003 1.00 0.00 O ATOM 0 H GLY A 5 21.178 16.926 17.386 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.983 14.835 17.731 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.408 15.285 19.324 1.00 0.00 H new ATOM 62 N VAL A 6 20.521 13.624 18.984 1.00 0.00 N ATOM 63 CA VAL A 6 19.387 12.727 18.893 1.00 0.00 C ATOM 64 C VAL A 6 18.332 12.986 19.960 1.00 0.00 C ATOM 65 O VAL A 6 17.232 12.460 19.806 1.00 0.00 O ATOM 66 CB VAL A 6 19.922 11.298 18.861 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.635 10.929 20.158 1.00 0.00 C ATOM 68 CG2 VAL A 6 18.910 10.196 18.558 1.00 0.00 C ATOM 0 H VAL A 6 21.025 13.533 19.866 1.00 0.00 H new ATOM 0 HA VAL A 6 18.839 12.910 17.969 1.00 0.00 H new ATOM 0 HB VAL A 6 20.609 11.333 18.015 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.000 9.904 20.093 1.00 0.00 H new ATOM 0 HG12 VAL A 6 21.476 11.605 20.316 1.00 0.00 H new ATOM 0 HG13 VAL A 6 19.939 11.014 20.993 1.00 0.00 H new ATOM 0 HG21 VAL A 6 19.413 9.229 18.564 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.127 10.203 19.316 1.00 0.00 H new ATOM 0 HG23 VAL A 6 18.467 10.369 17.577 1.00 0.00 H new ATOM 78 N GLU A 7 18.707 13.714 21.014 1.00 0.00 N ATOM 79 CA GLU A 7 17.975 13.983 22.236 1.00 0.00 C ATOM 80 C GLU A 7 17.580 15.451 22.320 1.00 0.00 C ATOM 81 O GLU A 7 18.385 16.219 22.843 1.00 0.00 O ATOM 82 CB GLU A 7 18.863 13.552 23.399 1.00 0.00 C ATOM 83 CG GLU A 7 18.210 13.718 24.768 1.00 0.00 C ATOM 84 CD GLU A 7 16.970 12.840 24.847 1.00 0.00 C ATOM 85 OE1 GLU A 7 17.185 11.641 25.128 1.00 0.00 O ATOM 86 OE2 GLU A 7 15.865 13.377 24.612 1.00 0.00 O1- ATOM 0 H GLU A 7 19.619 14.170 21.026 1.00 0.00 H new ATOM 0 HA GLU A 7 17.040 13.423 22.265 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.141 12.507 23.264 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.785 14.132 23.374 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.914 13.444 25.554 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.941 14.762 24.931 1.00 0.00 H new ATOM 93 N PRO A 8 16.450 15.913 21.781 1.00 0.00 N ATOM 94 CA PRO A 8 16.107 17.320 21.816 1.00 0.00 C ATOM 95 C PRO A 8 15.648 17.782 23.192 1.00 0.00 C ATOM 96 O PRO A 8 14.458 17.735 23.494 1.00 0.00 O ATOM 97 CB PRO A 8 15.065 17.544 20.723 1.00 0.00 C ATOM 98 CG PRO A 8 14.520 16.166 20.362 1.00 0.00 C ATOM 99 CD PRO A 8 15.580 15.193 20.872 1.00 0.00 C ATOM 0 HA PRO A 8 16.987 17.934 21.623 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.267 18.198 21.075 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.511 18.026 19.853 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.554 15.985 20.834 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.373 16.066 19.287 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.111 14.351 21.381 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.153 14.784 20.040 1.00 0.00 H new ATOM 107 N ASP A 9 16.618 18.160 24.027 1.00 0.00 N ATOM 108 CA ASP A 9 16.684 19.059 25.161 1.00 0.00 C ATOM 109 C ASP A 9 15.773 20.267 24.984 1.00 0.00 C ATOM 110 O ASP A 9 14.621 20.262 25.411 1.00 0.00 O ATOM 111 CB ASP A 9 18.142 19.465 25.354 1.00 0.00 C ATOM 112 CG ASP A 9 18.411 20.685 26.223 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.525 20.978 27.055 1.00 0.00 O ATOM 0 H ASP A 9 17.544 17.758 23.883 1.00 0.00 H new ATOM 0 HA ASP A 9 16.323 18.551 26.055 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.675 18.618 25.785 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.576 19.647 24.371 1.00 0.00 H new ATOM 118 N ILE A 10 16.190 21.317 24.272 1.00 0.00 N ATOM 119 CA ILE A 10 15.330 22.354 23.738 1.00 0.00 C ATOM 120 C ILE A 10 14.635 21.763 22.519 1.00 0.00 C ATOM 121 O ILE A 10 14.944 20.687 22.012 1.00 0.00 O ATOM 122 CB ILE A 10 16.143 23.616 23.468 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.025 24.067 24.630 1.00 0.00 C ATOM 124 CG2 ILE A 10 15.227 24.783 23.112 1.00 0.00 C ATOM 125 CD1 ILE A 10 16.338 24.190 25.987 1.00 0.00 C ATOM 0 H ILE A 10 17.174 21.466 24.048 1.00 0.00 H new ATOM 0 HA ILE A 10 14.559 22.672 24.439 1.00 0.00 H new ATOM 0 HB ILE A 10 16.796 23.342 22.640 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.851 23.363 24.727 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.458 25.034 24.376 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.828 25.673 22.923 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.654 24.536 22.218 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.544 24.975 23.940 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.062 24.517 26.733 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.531 24.919 25.921 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.930 23.222 26.277 1.00 0.00 H new ATOM 137 N GLY A 11 13.701 22.500 21.912 1.00 0.00 N ATOM 138 CA GLY A 11 13.294 22.405 20.525 1.00 0.00 C ATOM 139 C GLY A 11 14.417 22.611 19.520 1.00 0.00 C ATOM 140 O GLY A 11 14.529 21.768 18.633 1.00 0.00 O ATOM 0 H GLY A 11 13.183 23.220 22.415 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.849 21.424 20.357 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.516 23.145 20.337 1.00 0.00 H new ATOM 144 N GLN A 12 15.181 23.699 19.645 1.00 0.00 N ATOM 145 CA GLN A 12 16.366 24.078 18.904 1.00 0.00 C ATOM 146 C GLN A 12 17.618 23.215 18.972 1.00 0.00 C ATOM 147 O GLN A 12 18.157 22.764 17.964 1.00 0.00 O ATOM 148 CB GLN A 12 16.656 25.551 19.179 1.00 0.00 C ATOM 149 CG GLN A 12 17.676 26.188 18.238 1.00 0.00 C ATOM 150 CD GLN A 12 17.683 27.704 18.357 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.984 28.432 17.654 1.00 0.00 O ATOM 152 NE2 GLN A 12 18.550 28.267 19.202 1.00 0.00 N ATOM 0 H GLN A 12 14.952 24.405 20.345 1.00 0.00 H new ATOM 0 HA GLN A 12 16.092 23.886 17.867 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.722 26.109 19.112 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.015 25.651 20.203 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.670 25.801 18.463 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.449 25.905 17.210 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.139 27.681 19.794 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.623 29.283 19.256 1.00 0.00 H new ATOM 161 N THR A 13 18.077 22.789 20.151 1.00 0.00 N ATOM 162 CA THR A 13 19.267 21.994 20.380 1.00 0.00 C ATOM 163 C THR A 13 19.129 20.803 21.319 1.00 0.00 C ATOM 164 O THR A 13 18.263 20.788 22.190 1.00 0.00 O ATOM 165 CB THR A 13 20.406 22.902 20.834 1.00 0.00 C ATOM 166 OG1 THR A 13 19.940 23.772 21.840 1.00 0.00 O ATOM 167 CG2 THR A 13 21.011 23.736 19.708 1.00 0.00 C ATOM 0 H THR A 13 17.591 23.008 21.020 1.00 0.00 H new ATOM 0 HA THR A 13 19.478 21.533 19.415 1.00 0.00 H new ATOM 0 HB THR A 13 21.193 22.245 21.205 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.473 23.647 22.653 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.814 24.356 20.106 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.410 23.074 18.939 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.241 24.374 19.274 1.00 0.00 H new ATOM 175 N TYR A 14 20.065 19.859 21.196 1.00 0.00 N ATOM 176 CA TYR A 14 19.921 18.485 21.637 1.00 0.00 C ATOM 177 C TYR A 14 20.845 18.243 22.822 1.00 0.00 C ATOM 178 O TYR A 14 20.482 18.382 23.987 1.00 0.00 O ATOM 179 CB TYR A 14 20.131 17.529 20.467 1.00 0.00 C ATOM 180 CG TYR A 14 19.002 17.625 19.470 1.00 0.00 C ATOM 181 CD1 TYR A 14 18.918 18.744 18.632 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.126 16.552 19.269 1.00 0.00 C ATOM 183 CE1 TYR A 14 17.904 18.892 17.678 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.186 16.660 18.238 1.00 0.00 C ATOM 185 CZ TYR A 14 16.985 17.840 17.495 1.00 0.00 C ATOM 186 OH TYR A 14 15.919 17.920 16.647 1.00 0.00 O ATOM 0 H TYR A 14 20.973 20.045 20.770 1.00 0.00 H new ATOM 0 HA TYR A 14 18.908 18.291 21.988 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.075 17.758 19.973 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.205 16.507 20.839 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.662 19.521 18.725 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.174 15.669 19.889 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.828 19.797 17.093 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.584 15.795 18.000 1.00 0.00 H new ATOM 0 HH TYR A 14 15.415 17.080 16.674 1.00 0.00 H new ATOM 196 N PHE A 15 22.119 17.986 22.517 1.00 0.00 N ATOM 197 CA PHE A 15 23.128 17.765 23.534 1.00 0.00 C ATOM 198 C PHE A 15 24.472 18.236 22.997 1.00 0.00 C ATOM 199 O PHE A 15 24.675 18.329 21.789 1.00 0.00 O ATOM 200 CB PHE A 15 23.164 16.265 23.813 1.00 0.00 C ATOM 201 CG PHE A 15 22.437 15.884 25.081 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.037 15.884 25.120 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.204 15.674 26.233 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.383 15.787 26.354 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.527 15.513 27.448 1.00 0.00 C ATOM 206 CZ PHE A 15 21.131 15.598 27.522 1.00 0.00 C ATOM 0 H PHE A 15 22.470 17.927 21.561 1.00 0.00 H new ATOM 0 HA PHE A 15 22.907 18.313 24.450 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.719 15.734 22.972 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.202 15.939 23.883 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.467 15.958 24.206 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.282 15.637 26.186 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.307 15.858 26.405 1.00 0.00 H new ATOM 0 HE2 PHE A 15 23.093 15.319 28.347 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.633 15.518 28.477 1.00 0.00 H new ATOM 216 N GLU A 16 25.408 18.574 23.887 1.00 0.00 N ATOM 217 CA GLU A 16 26.709 19.103 23.530 1.00 0.00 C ATOM 218 C GLU A 16 27.612 17.956 23.101 1.00 0.00 C ATOM 219 O GLU A 16 28.407 17.530 23.936 1.00 0.00 O ATOM 220 CB GLU A 16 27.198 20.069 24.604 1.00 0.00 C ATOM 221 CG GLU A 16 27.788 21.324 23.966 1.00 0.00 C ATOM 222 CD GLU A 16 29.009 21.186 23.069 1.00 0.00 C ATOM 223 OE1 GLU A 16 30.175 21.294 23.506 1.00 0.00 O ATOM 224 OE2 GLU A 16 28.758 21.127 21.845 1.00 0.00 O1- ATOM 0 H GLU A 16 25.272 18.483 24.894 1.00 0.00 H new ATOM 0 HA GLU A 16 26.687 19.743 22.648 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.371 20.342 25.260 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.950 19.582 25.225 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.000 21.798 23.380 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.046 22.013 24.770 1.00 0.00 H new ATOM 231 N GLU A 17 27.446 17.434 21.884 1.00 0.00 N ATOM 232 CA GLU A 17 27.974 16.186 21.367 1.00 0.00 C ATOM 233 C GLU A 17 29.394 16.333 20.840 1.00 0.00 C ATOM 234 O GLU A 17 30.155 15.394 21.060 1.00 0.00 O ATOM 235 CB GLU A 17 27.072 15.688 20.242 1.00 0.00 C ATOM 236 CG GLU A 17 26.772 14.191 20.240 1.00 0.00 C ATOM 237 CD GLU A 17 25.648 13.840 19.275 1.00 0.00 C ATOM 238 OE1 GLU A 17 25.858 14.005 18.055 1.00 0.00 O ATOM 239 OE2 GLU A 17 24.651 13.188 19.654 1.00 0.00 O1- ATOM 0 H GLU A 17 26.890 17.921 21.181 1.00 0.00 H new ATOM 0 HA GLU A 17 27.999 15.472 22.190 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.127 16.228 20.295 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.535 15.947 19.290 1.00 0.00 H new ATOM 0 HG2 GLU A 17 27.672 13.641 19.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 26.499 13.874 21.246 1.00 0.00 H new