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 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.0802 K(o=0.08,f=-2.2!) USER MOD Single : A 12 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.13) USER MOD Single : A 13 THR OG1 : rot -26:sc= 1 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.649 20.838 26.468 1.00 0.00 N ATOM 2 CA GLY A 1 20.727 20.791 25.501 1.00 0.00 C ATOM 3 C GLY A 1 21.427 22.109 25.199 1.00 0.00 C ATOM 4 O GLY A 1 20.997 23.178 25.625 1.00 0.00 O ATOM 0 H2 GLY A 1 19.251 19.885 26.591 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.474 20.082 25.857 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.330 20.394 24.567 1.00 0.00 H new ATOM 8 N LEU A 2 22.379 21.960 24.275 1.00 0.00 N ATOM 9 CA LEU A 2 22.864 23.059 23.464 1.00 0.00 C ATOM 10 C LEU A 2 23.438 22.807 22.077 1.00 0.00 C ATOM 11 O LEU A 2 23.694 23.821 21.431 1.00 0.00 O ATOM 12 CB LEU A 2 23.829 23.913 24.282 1.00 0.00 C ATOM 13 CG LEU A 2 25.159 23.190 24.471 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.313 23.938 23.811 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.466 23.004 25.954 1.00 0.00 C ATOM 0 H LEU A 2 22.831 21.068 24.074 1.00 0.00 H new ATOM 0 HA LEU A 2 21.931 23.563 23.209 1.00 0.00 H new ATOM 0 HB2 LEU A 2 23.995 24.866 23.779 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.390 24.138 25.254 1.00 0.00 H new ATOM 0 HG LEU A 2 25.060 22.216 23.991 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.241 23.389 23.970 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.123 24.029 22.741 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.400 24.932 24.249 1.00 0.00 H new ATOM 0 HD21 LEU A 2 26.419 22.486 26.066 1.00 0.00 H new ATOM 0 HD22 LEU A 2 25.523 23.979 26.439 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.676 22.414 26.418 1.00 0.00 H new ATOM 27 N SER A 3 23.682 21.586 21.595 1.00 0.00 N ATOM 28 CA SER A 3 24.114 21.371 20.229 1.00 0.00 C ATOM 29 C SER A 3 23.399 20.259 19.475 1.00 0.00 C ATOM 30 O SER A 3 22.485 19.636 20.011 1.00 0.00 O ATOM 31 CB SER A 3 25.615 21.107 20.153 1.00 0.00 C ATOM 32 OG SER A 3 26.313 22.158 20.782 1.00 0.00 O ATOM 0 H SER A 3 23.584 20.731 22.142 1.00 0.00 H new ATOM 0 HA SER A 3 23.847 22.306 19.737 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.853 20.159 20.636 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.927 21.021 19.112 1.00 0.00 H new ATOM 0 HG SER A 3 27.277 21.986 20.734 1.00 0.00 H new ATOM 38 N GLN A 4 23.717 19.953 18.214 1.00 0.00 N ATOM 39 CA GLN A 4 23.060 18.966 17.382 1.00 0.00 C ATOM 40 C GLN A 4 23.198 17.538 17.891 1.00 0.00 C ATOM 41 O GLN A 4 24.276 17.109 18.290 1.00 0.00 O ATOM 42 CB GLN A 4 23.604 19.032 15.957 1.00 0.00 C ATOM 43 CG GLN A 4 23.403 20.329 15.179 1.00 0.00 C ATOM 44 CD GLN A 4 24.264 21.543 15.498 1.00 0.00 C ATOM 45 OE1 GLN A 4 25.311 21.453 16.136 1.00 0.00 O ATOM 46 NE2 GLN A 4 24.005 22.759 15.011 1.00 0.00 N ATOM 0 H GLN A 4 24.484 20.419 17.728 1.00 0.00 H new ATOM 0 HA GLN A 4 22.000 19.217 17.411 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.674 18.828 15.997 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.146 18.224 15.386 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.543 20.100 14.123 1.00 0.00 H new ATOM 0 HG3 GLN A 4 22.362 20.626 15.306 1.00 0.00 H new ATOM 0 HE21 GLN A 4 23.156 22.921 14.469 1.00 0.00 H new ATOM 0 HE22 GLN A 4 24.656 23.526 15.181 1.00 0.00 H new ATOM 55 N GLY A 5 22.080 16.814 17.991 1.00 0.00 N ATOM 56 CA GLY A 5 22.130 15.397 18.290 1.00 0.00 C ATOM 57 C GLY A 5 20.781 14.709 18.142 1.00 0.00 C ATOM 58 O GLY A 5 19.926 15.035 17.320 1.00 0.00 O ATOM 0 H GLY A 5 21.140 17.190 17.869 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.851 14.917 17.628 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.492 15.259 19.309 1.00 0.00 H new ATOM 62 N VAL A 6 20.493 13.660 18.916 1.00 0.00 N ATOM 63 CA VAL A 6 19.351 12.775 18.809 1.00 0.00 C ATOM 64 C VAL A 6 18.428 12.803 20.019 1.00 0.00 C ATOM 65 O VAL A 6 17.328 12.290 19.822 1.00 0.00 O ATOM 66 CB VAL A 6 19.796 11.350 18.493 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.418 11.303 17.101 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.678 10.730 19.573 1.00 0.00 C ATOM 0 H VAL A 6 21.103 13.395 19.689 1.00 0.00 H new ATOM 0 HA VAL A 6 18.757 13.157 17.979 1.00 0.00 H new ATOM 0 HB VAL A 6 18.910 10.716 18.490 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.735 10.284 16.878 1.00 0.00 H new ATOM 0 HG12 VAL A 6 19.683 11.624 16.363 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.281 11.967 17.066 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.955 9.718 19.280 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.579 11.331 19.697 1.00 0.00 H new ATOM 0 HG23 VAL A 6 20.131 10.698 20.515 1.00 0.00 H new ATOM 78 N GLU A 7 18.854 13.381 21.145 1.00 0.00 N ATOM 79 CA GLU A 7 18.071 13.653 22.334 1.00 0.00 C ATOM 80 C GLU A 7 17.627 15.090 22.564 1.00 0.00 C ATOM 81 O GLU A 7 18.367 15.831 23.207 1.00 0.00 O ATOM 82 CB GLU A 7 18.849 13.131 23.538 1.00 0.00 C ATOM 83 CG GLU A 7 18.096 12.986 24.858 1.00 0.00 C ATOM 84 CD GLU A 7 17.103 11.836 24.948 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.885 11.106 23.957 1.00 0.00 O ATOM 86 OE2 GLU A 7 16.543 11.672 26.054 1.00 0.00 O1- ATOM 0 H GLU A 7 19.821 13.689 21.248 1.00 0.00 H new ATOM 0 HA GLU A 7 17.124 13.135 22.184 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.258 12.155 23.276 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.695 13.797 23.706 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.828 12.869 25.658 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.560 13.916 25.050 1.00 0.00 H new ATOM 93 N PRO A 8 16.550 15.617 21.977 1.00 0.00 N ATOM 94 CA PRO A 8 16.257 17.035 22.023 1.00 0.00 C ATOM 95 C PRO A 8 15.990 17.431 23.468 1.00 0.00 C ATOM 96 O PRO A 8 15.501 16.673 24.304 1.00 0.00 O ATOM 97 CB PRO A 8 15.078 17.318 21.096 1.00 0.00 C ATOM 98 CG PRO A 8 14.462 15.943 20.854 1.00 0.00 C ATOM 99 CD PRO A 8 15.615 14.968 21.081 1.00 0.00 C ATOM 0 HA PRO A 8 17.097 17.636 21.673 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.363 18.000 21.556 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.405 17.779 20.164 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.637 15.750 21.540 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.063 15.858 19.843 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.252 14.035 21.513 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.098 14.716 20.137 1.00 0.00 H new ATOM 107 N ASP A 9 16.340 18.693 23.725 1.00 0.00 N ATOM 108 CA ASP A 9 16.604 19.197 25.058 1.00 0.00 C ATOM 109 C ASP A 9 15.973 20.579 25.166 1.00 0.00 C ATOM 110 O ASP A 9 14.834 20.639 25.624 1.00 0.00 O ATOM 111 CB ASP A 9 18.104 19.218 25.333 1.00 0.00 C ATOM 112 CG ASP A 9 18.577 20.044 26.521 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.862 20.016 27.547 1.00 0.00 O ATOM 0 H ASP A 9 16.447 19.398 22.996 1.00 0.00 H new ATOM 0 HA ASP A 9 16.165 18.547 25.815 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.436 18.190 25.481 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.607 19.590 24.440 1.00 0.00 H new ATOM 118 N ILE A 10 16.728 21.640 24.872 1.00 0.00 N ATOM 119 CA ILE A 10 16.137 22.956 24.745 1.00 0.00 C ATOM 120 C ILE A 10 15.902 23.203 23.262 1.00 0.00 C ATOM 121 O ILE A 10 16.693 22.688 22.476 1.00 0.00 O ATOM 122 CB ILE A 10 17.099 24.019 25.267 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.093 23.865 26.785 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.882 25.453 24.795 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.716 25.031 27.546 1.00 0.00 C ATOM 0 H ILE A 10 17.736 21.606 24.721 1.00 0.00 H new ATOM 0 HA ILE A 10 15.210 23.008 25.316 1.00 0.00 H new ATOM 0 HB ILE A 10 18.082 23.839 24.832 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.063 23.739 27.120 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.627 22.951 27.046 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.635 26.101 25.243 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.966 25.495 23.709 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.889 25.789 25.095 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.667 24.834 28.617 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.757 25.147 27.245 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.169 25.946 27.320 1.00 0.00 H new ATOM 137 N GLY A 11 14.913 24.025 22.899 1.00 0.00 N ATOM 138 CA GLY A 11 14.523 24.471 21.577 1.00 0.00 C ATOM 139 C GLY A 11 15.752 24.670 20.701 1.00 0.00 C ATOM 140 O GLY A 11 16.799 25.181 21.094 1.00 0.00 O ATOM 0 H GLY A 11 14.306 24.433 23.610 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.858 23.738 21.120 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.966 25.405 21.651 1.00 0.00 H new ATOM 144 N GLN A 12 15.571 24.289 19.434 1.00 0.00 N ATOM 145 CA GLN A 12 16.618 24.135 18.445 1.00 0.00 C ATOM 146 C GLN A 12 17.738 23.157 18.772 1.00 0.00 C ATOM 147 O GLN A 12 18.418 22.671 17.872 1.00 0.00 O ATOM 148 CB GLN A 12 17.136 25.524 18.085 1.00 0.00 C ATOM 149 CG GLN A 12 17.642 25.580 16.645 1.00 0.00 C ATOM 150 CD GLN A 12 19.094 25.192 16.406 1.00 0.00 C ATOM 151 OE1 GLN A 12 20.026 25.677 17.043 1.00 0.00 O ATOM 152 NE2 GLN A 12 19.372 24.290 15.462 1.00 0.00 N ATOM 0 H GLN A 12 14.646 24.072 19.062 1.00 0.00 H new ATOM 0 HA GLN A 12 16.160 23.648 17.584 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.340 26.256 18.220 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.942 25.800 18.765 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.013 24.927 16.040 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.497 26.595 16.275 1.00 0.00 H new ATOM 0 HE21 GLN A 12 18.617 23.872 14.918 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.339 24.019 15.284 1.00 0.00 H new ATOM 161 N THR A 13 17.942 22.608 19.972 1.00 0.00 N ATOM 162 CA THR A 13 19.103 21.836 20.369 1.00 0.00 C ATOM 163 C THR A 13 18.862 20.530 21.114 1.00 0.00 C ATOM 164 O THR A 13 17.735 20.204 21.477 1.00 0.00 O ATOM 165 CB THR A 13 20.059 22.657 21.229 1.00 0.00 C ATOM 166 OG1 THR A 13 19.515 22.855 22.514 1.00 0.00 O ATOM 167 CG2 THR A 13 20.389 24.041 20.678 1.00 0.00 C ATOM 0 H THR A 13 17.261 22.700 20.726 1.00 0.00 H new ATOM 0 HA THR A 13 19.518 21.570 19.397 1.00 0.00 H new ATOM 0 HB THR A 13 20.977 22.070 21.244 1.00 0.00 H new ATOM 0 HG1 THR A 13 18.537 22.809 22.466 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.074 24.549 21.357 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.856 23.941 19.698 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.472 24.624 20.585 1.00 0.00 H new ATOM 175 N TYR A 14 19.909 19.714 21.257 1.00 0.00 N ATOM 176 CA TYR A 14 19.878 18.363 21.781 1.00 0.00 C ATOM 177 C TYR A 14 20.885 18.155 22.902 1.00 0.00 C ATOM 178 O TYR A 14 20.675 18.261 24.109 1.00 0.00 O ATOM 179 CB TYR A 14 19.985 17.332 20.661 1.00 0.00 C ATOM 180 CG TYR A 14 18.949 17.449 19.569 1.00 0.00 C ATOM 181 CD1 TYR A 14 18.975 18.536 18.687 1.00 0.00 C ATOM 182 CD2 TYR A 14 17.986 16.449 19.387 1.00 0.00 C ATOM 183 CE1 TYR A 14 17.920 18.706 17.783 1.00 0.00 C ATOM 184 CE2 TYR A 14 16.881 16.651 18.551 1.00 0.00 C ATOM 185 CZ TYR A 14 16.831 17.811 17.753 1.00 0.00 C ATOM 186 OH TYR A 14 15.836 17.991 16.836 1.00 0.00 O ATOM 0 H TYR A 14 20.851 20.003 20.993 1.00 0.00 H new ATOM 0 HA TYR A 14 18.904 18.208 22.245 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.974 17.413 20.210 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.915 16.336 21.099 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.799 19.234 18.704 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.097 15.505 19.900 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.941 19.539 17.095 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.079 15.928 18.518 1.00 0.00 H new ATOM 0 HH TYR A 14 15.160 17.290 16.945 1.00 0.00 H new ATOM 196 N PHE A 15 22.143 17.886 22.546 1.00 0.00 N ATOM 197 CA PHE A 15 23.295 17.730 23.412 1.00 0.00 C ATOM 198 C PHE A 15 24.566 18.348 22.847 1.00 0.00 C ATOM 199 O PHE A 15 24.758 18.331 21.632 1.00 0.00 O ATOM 200 CB PHE A 15 23.462 16.252 23.748 1.00 0.00 C ATOM 201 CG PHE A 15 22.591 15.739 24.870 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.211 15.632 24.657 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.121 15.639 26.162 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.357 15.247 25.696 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.292 15.214 27.207 1.00 0.00 C ATOM 206 CZ PHE A 15 20.933 15.001 26.949 1.00 0.00 C ATOM 0 H PHE A 15 22.393 17.763 21.565 1.00 0.00 H new ATOM 0 HA PHE A 15 23.111 18.289 24.330 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.252 15.668 22.852 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.505 16.072 24.009 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.802 15.849 23.681 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.155 15.886 26.350 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.294 15.143 25.538 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.695 15.053 28.196 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.304 14.633 27.746 1.00 0.00 H new ATOM 216 N GLU A 16 25.392 18.959 23.698 1.00 0.00 N ATOM 217 CA GLU A 16 26.746 19.326 23.334 1.00 0.00 C ATOM 218 C GLU A 16 27.610 18.148 22.908 1.00 0.00 C ATOM 219 O GLU A 16 28.121 17.467 23.795 1.00 0.00 O ATOM 220 CB GLU A 16 27.345 20.017 24.554 1.00 0.00 C ATOM 221 CG GLU A 16 28.699 20.641 24.225 1.00 0.00 C ATOM 222 CD GLU A 16 29.116 21.365 25.497 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.694 20.700 26.384 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.109 22.615 25.464 1.00 0.00 O1- ATOM 0 H GLU A 16 25.135 19.209 24.653 1.00 0.00 H new ATOM 0 HA GLU A 16 26.716 19.977 22.460 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.663 20.789 24.910 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.461 19.296 25.363 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.428 19.880 23.947 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.622 21.331 23.385 1.00 0.00 H new ATOM 231 N GLU A 17 27.546 17.747 21.636 1.00 0.00 N ATOM 232 CA GLU A 17 28.081 16.491 21.148 1.00 0.00 C ATOM 233 C GLU A 17 29.370 16.576 20.344 1.00 0.00 C ATOM 234 O GLU A 17 30.366 15.954 20.706 1.00 0.00 O ATOM 235 CB GLU A 17 26.983 15.817 20.329 1.00 0.00 C ATOM 236 CG GLU A 17 26.089 15.018 21.272 1.00 0.00 C ATOM 237 CD GLU A 17 26.556 13.578 21.436 1.00 0.00 C ATOM 238 OE1 GLU A 17 27.583 13.372 22.117 1.00 0.00 O ATOM 239 OE2 GLU A 17 26.052 12.715 20.684 1.00 0.00 O1- ATOM 0 H GLU A 17 27.108 18.307 20.905 1.00 0.00 H new ATOM 0 HA GLU A 17 28.371 15.912 22.025 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.396 16.565 19.796 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.421 15.161 19.577 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.069 15.504 22.248 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.067 15.024 20.892 1.00 0.00 H new