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= -0.141 (180deg=-0.141) USER MOD Single : A 3 SER OG : rot 110:sc= 1.25 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot -51:sc= 0.356 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.680 21.054 26.297 1.00 0.00 N ATOM 2 CA GLY A 1 20.837 20.849 25.448 1.00 0.00 C ATOM 3 C GLY A 1 21.702 22.061 25.138 1.00 0.00 C ATOM 4 O GLY A 1 21.412 23.155 25.619 1.00 0.00 O ATOM 0 H2 GLY A 1 19.181 20.151 26.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.469 20.095 25.917 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.491 20.432 24.502 1.00 0.00 H new ATOM 8 N LEU A 2 22.731 21.866 24.311 1.00 0.00 N ATOM 9 CA LEU A 2 23.528 22.961 23.796 1.00 0.00 C ATOM 10 C LEU A 2 23.815 22.874 22.304 1.00 0.00 C ATOM 11 O LEU A 2 24.010 23.931 21.708 1.00 0.00 O ATOM 12 CB LEU A 2 24.843 23.042 24.567 1.00 0.00 C ATOM 13 CG LEU A 2 24.724 23.382 26.050 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.991 23.121 26.858 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.246 24.788 26.400 1.00 0.00 C ATOM 0 H LEU A 2 23.028 20.946 23.986 1.00 0.00 H new ATOM 0 HA LEU A 2 22.934 23.864 23.938 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.357 22.085 24.473 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.476 23.792 24.091 1.00 0.00 H new ATOM 0 HG LEU A 2 23.936 22.684 26.331 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.820 23.389 27.900 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.253 22.065 26.794 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.808 23.722 26.458 1.00 0.00 H new ATOM 0 HD21 LEU A 2 24.206 24.899 27.484 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.938 25.521 25.985 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.253 24.949 25.981 1.00 0.00 H new ATOM 27 N SER A 3 23.891 21.690 21.692 1.00 0.00 N ATOM 28 CA SER A 3 24.169 21.614 20.271 1.00 0.00 C ATOM 29 C SER A 3 23.400 20.423 19.719 1.00 0.00 C ATOM 30 O SER A 3 22.347 20.109 20.268 1.00 0.00 O ATOM 31 CB SER A 3 25.683 21.423 20.230 1.00 0.00 C ATOM 32 OG SER A 3 26.405 22.510 20.762 1.00 0.00 O ATOM 0 H SER A 3 23.765 20.790 22.155 1.00 0.00 H new ATOM 0 HA SER A 3 23.872 22.477 19.675 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.942 20.520 20.784 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.992 21.263 19.197 1.00 0.00 H new ATOM 0 HG SER A 3 26.820 22.244 21.609 1.00 0.00 H new ATOM 38 N GLN A 4 23.809 19.960 18.535 1.00 0.00 N ATOM 39 CA GLN A 4 23.072 19.024 17.712 1.00 0.00 C ATOM 40 C GLN A 4 22.850 17.663 18.357 1.00 0.00 C ATOM 41 O GLN A 4 23.563 17.349 19.308 1.00 0.00 O ATOM 42 CB GLN A 4 23.838 18.676 16.439 1.00 0.00 C ATOM 43 CG GLN A 4 24.158 19.943 15.650 1.00 0.00 C ATOM 44 CD GLN A 4 24.740 19.631 14.278 1.00 0.00 C ATOM 45 OE1 GLN A 4 24.035 19.600 13.271 1.00 0.00 O ATOM 46 NE2 GLN A 4 26.032 19.301 14.203 1.00 0.00 N ATOM 0 H GLN A 4 24.695 20.243 18.117 1.00 0.00 H new ATOM 0 HA GLN A 4 22.129 19.543 17.540 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.761 18.155 16.693 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.247 17.997 15.825 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.251 20.535 15.532 1.00 0.00 H new ATOM 0 HG3 GLN A 4 24.865 20.552 16.214 1.00 0.00 H new ATOM 0 HE21 GLN A 4 26.615 19.328 15.040 1.00 0.00 H new ATOM 0 HE22 GLN A 4 26.436 19.022 13.309 1.00 0.00 H new ATOM 55 N GLY A 5 21.930 16.847 17.839 1.00 0.00 N ATOM 56 CA GLY A 5 21.924 15.452 18.233 1.00 0.00 C ATOM 57 C GLY A 5 20.666 14.658 17.914 1.00 0.00 C ATOM 58 O GLY A 5 19.980 14.999 16.953 1.00 0.00 O ATOM 0 H GLY A 5 21.209 17.120 17.172 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.769 14.959 17.752 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.095 15.401 19.308 1.00 0.00 H new ATOM 62 N VAL A 6 20.341 13.614 18.680 1.00 0.00 N ATOM 63 CA VAL A 6 19.085 12.891 18.639 1.00 0.00 C ATOM 64 C VAL A 6 18.147 13.184 19.801 1.00 0.00 C ATOM 65 O VAL A 6 16.975 12.825 19.703 1.00 0.00 O ATOM 66 CB VAL A 6 19.323 11.386 18.570 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.025 10.960 17.283 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.170 10.879 19.735 1.00 0.00 C ATOM 0 H VAL A 6 20.984 13.238 19.377 1.00 0.00 H new ATOM 0 HA VAL A 6 18.593 13.249 17.735 1.00 0.00 H new ATOM 0 HB VAL A 6 18.325 10.949 18.611 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.169 9.880 17.287 1.00 0.00 H new ATOM 0 HG12 VAL A 6 19.414 11.241 16.425 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.994 11.455 17.216 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.311 9.802 19.641 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.141 11.375 19.722 1.00 0.00 H new ATOM 0 HG23 VAL A 6 19.664 11.097 20.675 1.00 0.00 H new ATOM 78 N GLU A 7 18.629 13.708 20.930 1.00 0.00 N ATOM 79 CA GLU A 7 17.893 13.972 22.150 1.00 0.00 C ATOM 80 C GLU A 7 17.517 15.427 22.393 1.00 0.00 C ATOM 81 O GLU A 7 18.205 16.123 23.138 1.00 0.00 O ATOM 82 CB GLU A 7 18.744 13.423 23.291 1.00 0.00 C ATOM 83 CG GLU A 7 18.001 13.341 24.622 1.00 0.00 C ATOM 84 CD GLU A 7 17.007 12.190 24.666 1.00 0.00 C ATOM 85 OE1 GLU A 7 17.483 11.085 25.002 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 15.817 12.426 24.364 1.00 0.00 O ATOM 0 H GLU A 7 19.610 13.974 21.013 1.00 0.00 H new ATOM 0 HA GLU A 7 16.923 13.482 22.072 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.101 12.429 23.022 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.624 14.055 23.414 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.723 13.224 25.430 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.474 14.279 24.798 1.00 0.00 H new ATOM 93 N PRO A 8 16.503 16.025 21.763 1.00 0.00 N ATOM 94 CA PRO A 8 16.282 17.455 21.836 1.00 0.00 C ATOM 95 C PRO A 8 15.917 17.788 23.276 1.00 0.00 C ATOM 96 O PRO A 8 15.314 16.978 23.975 1.00 0.00 O ATOM 97 CB PRO A 8 15.180 17.800 20.839 1.00 0.00 C ATOM 98 CG PRO A 8 14.622 16.453 20.390 1.00 0.00 C ATOM 99 CD PRO A 8 15.632 15.384 20.798 1.00 0.00 C ATOM 0 HA PRO A 8 17.161 18.044 21.573 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.407 18.414 21.301 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.574 18.366 19.995 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.654 16.264 20.854 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.466 16.442 19.311 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.133 14.518 21.233 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.196 15.027 19.936 1.00 0.00 H new ATOM 107 N ASP A 9 16.412 18.954 23.698 1.00 0.00 N ATOM 108 CA ASP A 9 16.625 19.512 25.019 1.00 0.00 C ATOM 109 C ASP A 9 16.056 20.922 25.088 1.00 0.00 C ATOM 110 O ASP A 9 14.909 21.029 25.515 1.00 0.00 O ATOM 111 CB ASP A 9 18.131 19.465 25.261 1.00 0.00 C ATOM 112 CG ASP A 9 18.620 20.260 26.463 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.766 20.550 27.327 1.00 0.00 O ATOM 0 H ASP A 9 16.719 19.629 22.997 1.00 0.00 H new ATOM 0 HA ASP A 9 16.111 18.949 25.798 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.430 18.425 25.388 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.638 19.836 24.370 1.00 0.00 H new ATOM 118 N ILE A 10 16.810 21.941 24.670 1.00 0.00 N ATOM 119 CA ILE A 10 16.262 23.275 24.528 1.00 0.00 C ATOM 120 C ILE A 10 15.851 23.568 23.092 1.00 0.00 C ATOM 121 O ILE A 10 16.709 23.841 22.256 1.00 0.00 O ATOM 122 CB ILE A 10 17.161 24.374 25.090 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.560 24.043 26.525 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.474 25.732 24.978 1.00 0.00 C ATOM 125 CD1 ILE A 10 18.133 25.074 27.494 1.00 0.00 C ATOM 0 H ILE A 10 17.797 21.860 24.427 1.00 0.00 H new ATOM 0 HA ILE A 10 15.363 23.286 25.144 1.00 0.00 H new ATOM 0 HB ILE A 10 18.077 24.429 24.502 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.672 23.630 27.004 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.292 23.238 26.463 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.127 26.505 25.383 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.263 25.948 23.931 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.541 25.715 25.541 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.338 24.598 28.453 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.058 25.482 27.086 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.413 25.880 27.636 1.00 0.00 H new ATOM 137 N GLY A 11 14.565 23.411 22.771 1.00 0.00 N ATOM 138 CA GLY A 11 13.975 23.657 21.471 1.00 0.00 C ATOM 139 C GLY A 11 14.665 22.984 20.294 1.00 0.00 C ATOM 140 O GLY A 11 14.567 21.762 20.187 1.00 0.00 O ATOM 0 H GLY A 11 13.878 23.091 23.454 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.936 23.328 21.496 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.964 24.733 21.295 1.00 0.00 H new ATOM 144 N GLN A 12 15.486 23.745 19.568 1.00 0.00 N ATOM 145 CA GLN A 12 16.289 23.311 18.442 1.00 0.00 C ATOM 146 C GLN A 12 17.683 22.768 18.726 1.00 0.00 C ATOM 147 O GLN A 12 18.450 22.527 17.797 1.00 0.00 O ATOM 148 CB GLN A 12 16.356 24.444 17.422 1.00 0.00 C ATOM 149 CG GLN A 12 17.115 25.691 17.871 1.00 0.00 C ATOM 150 CD GLN A 12 17.394 26.550 16.647 1.00 0.00 C ATOM 151 OE1 GLN A 12 18.441 26.401 16.020 1.00 0.00 O ATOM 152 NE2 GLN A 12 16.546 27.536 16.348 1.00 0.00 N ATOM 0 H GLN A 12 15.610 24.737 19.769 1.00 0.00 H new ATOM 0 HA GLN A 12 15.769 22.431 18.063 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.823 24.064 16.513 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.338 24.734 17.160 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.529 26.250 18.601 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.049 25.411 18.359 1.00 0.00 H new ATOM 0 HE21 GLN A 12 15.682 27.644 16.879 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.762 28.181 15.588 1.00 0.00 H new ATOM 161 N THR A 13 17.967 22.607 20.020 1.00 0.00 N ATOM 162 CA THR A 13 19.155 21.897 20.449 1.00 0.00 C ATOM 163 C THR A 13 18.940 20.651 21.297 1.00 0.00 C ATOM 164 O THR A 13 17.804 20.351 21.656 1.00 0.00 O ATOM 165 CB THR A 13 20.113 22.877 21.123 1.00 0.00 C ATOM 166 OG1 THR A 13 19.669 23.121 22.438 1.00 0.00 O ATOM 167 CG2 THR A 13 20.328 24.184 20.366 1.00 0.00 C ATOM 0 H THR A 13 17.387 22.961 20.781 1.00 0.00 H new ATOM 0 HA THR A 13 19.589 21.490 19.536 1.00 0.00 H new ATOM 0 HB THR A 13 21.094 22.402 21.128 1.00 0.00 H new ATOM 0 HG1 THR A 13 18.722 23.374 22.422 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.022 24.816 20.920 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.740 23.970 19.380 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.375 24.702 20.256 1.00 0.00 H new ATOM 175 N TYR A 14 20.016 19.909 21.567 1.00 0.00 N ATOM 176 CA TYR A 14 20.027 18.524 21.990 1.00 0.00 C ATOM 177 C TYR A 14 21.030 18.239 23.099 1.00 0.00 C ATOM 178 O TYR A 14 20.743 18.290 24.294 1.00 0.00 O ATOM 179 CB TYR A 14 20.150 17.607 20.776 1.00 0.00 C ATOM 180 CG TYR A 14 19.137 17.825 19.677 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.138 18.909 18.791 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.222 16.829 19.316 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.217 19.072 17.750 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.368 16.907 18.210 1.00 0.00 C ATOM 185 CZ TYR A 14 17.253 18.089 17.451 1.00 0.00 C ATOM 186 OH TYR A 14 16.498 18.088 16.316 1.00 0.00 O ATOM 0 H TYR A 14 20.958 20.292 21.488 1.00 0.00 H new ATOM 0 HA TYR A 14 19.069 18.304 22.460 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.147 17.728 20.353 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.071 16.574 21.116 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.897 19.667 18.919 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.172 15.943 19.931 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.246 19.976 17.160 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.784 16.042 17.932 1.00 0.00 H new ATOM 0 HH TYR A 14 15.899 17.312 16.322 1.00 0.00 H new ATOM 196 N PHE A 15 22.261 17.905 22.706 1.00 0.00 N ATOM 197 CA PHE A 15 23.426 17.592 23.509 1.00 0.00 C ATOM 198 C PHE A 15 24.662 18.201 22.862 1.00 0.00 C ATOM 199 O PHE A 15 24.595 18.751 21.766 1.00 0.00 O ATOM 200 CB PHE A 15 23.456 16.073 23.645 1.00 0.00 C ATOM 201 CG PHE A 15 22.546 15.513 24.712 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.152 15.472 24.599 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.140 15.094 25.909 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.387 15.330 25.763 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.346 14.866 27.040 1.00 0.00 C ATOM 206 CZ PHE A 15 20.957 15.034 27.007 1.00 0.00 C ATOM 0 H PHE A 15 22.480 17.843 21.712 1.00 0.00 H new ATOM 0 HA PHE A 15 23.395 18.020 24.511 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.183 15.631 22.687 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.478 15.762 23.860 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.675 15.548 23.633 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.209 14.947 25.960 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.316 15.454 25.699 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.817 14.553 27.960 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.354 14.940 27.898 1.00 0.00 H new ATOM 216 N GLU A 16 25.805 18.205 23.552 1.00 0.00 N ATOM 217 CA GLU A 16 26.928 19.073 23.256 1.00 0.00 C ATOM 218 C GLU A 16 27.853 18.423 22.237 1.00 0.00 C ATOM 219 O GLU A 16 29.015 18.145 22.526 1.00 0.00 O ATOM 220 CB GLU A 16 27.616 19.664 24.483 1.00 0.00 C ATOM 221 CG GLU A 16 28.816 20.608 24.448 1.00 0.00 C ATOM 222 CD GLU A 16 28.431 21.923 23.785 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.078 21.947 22.587 1.00 0.00 O ATOM 224 OE2 GLU A 16 28.528 22.961 24.475 1.00 0.00 O1- ATOM 0 H GLU A 16 25.971 17.589 24.348 1.00 0.00 H new ATOM 0 HA GLU A 16 26.529 19.969 22.780 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.838 20.190 25.037 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.922 18.814 25.092 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.172 20.794 25.462 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.637 20.144 23.902 1.00 0.00 H new ATOM 231 N GLU A 17 27.287 18.158 21.057 1.00 0.00 N ATOM 232 CA GLU A 17 27.995 17.570 19.937 1.00 0.00 C ATOM 233 C GLU A 17 28.637 18.600 19.018 1.00 0.00 C ATOM 234 O GLU A 17 28.231 19.758 19.083 1.00 0.00 O ATOM 235 CB GLU A 17 27.066 16.770 19.029 1.00 0.00 C ATOM 236 CG GLU A 17 26.421 15.573 19.720 1.00 0.00 C ATOM 237 CD GLU A 17 27.197 14.272 19.868 1.00 0.00 C ATOM 238 OE1 GLU A 17 28.126 14.239 20.702 1.00 0.00 O1- ATOM 239 OE2 GLU A 17 26.647 13.224 19.464 1.00 0.00 O ATOM 0 H GLU A 17 26.306 18.353 20.858 1.00 0.00 H new ATOM 0 HA GLU A 17 28.751 16.946 20.414 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.282 17.428 18.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.629 16.420 18.164 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.131 15.893 20.721 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.502 15.343 19.180 1.00 0.00 H new