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=-0.00207 (180deg=-0.00207) USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 -58:sc= 1.16 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.837 21.314 26.398 1.00 0.00 N ATOM 2 CA GLY A 1 20.784 21.116 25.320 1.00 0.00 C ATOM 3 C GLY A 1 21.463 22.376 24.804 1.00 0.00 C ATOM 4 O GLY A 1 21.167 23.482 25.252 1.00 0.00 O ATOM 0 H2 GLY A 1 19.431 20.398 26.676 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.554 20.422 25.659 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.267 20.637 24.489 1.00 0.00 H new ATOM 8 N LEU A 2 22.355 22.189 23.830 1.00 0.00 N ATOM 9 CA LEU A 2 22.999 23.246 23.076 1.00 0.00 C ATOM 10 C LEU A 2 23.586 22.843 21.731 1.00 0.00 C ATOM 11 O LEU A 2 23.980 23.741 20.990 1.00 0.00 O ATOM 12 CB LEU A 2 24.050 23.969 23.914 1.00 0.00 C ATOM 13 CG LEU A 2 25.192 23.102 24.438 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.437 23.977 24.558 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.030 22.595 25.868 1.00 0.00 C ATOM 0 H LEU A 2 22.655 21.258 23.540 1.00 0.00 H new ATOM 0 HA LEU A 2 22.180 23.923 22.835 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.475 24.774 23.314 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.552 24.434 24.765 1.00 0.00 H new ATOM 0 HG LEU A 2 25.232 22.264 23.742 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.268 23.378 24.931 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.693 24.382 23.579 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.241 24.796 25.250 1.00 0.00 H new ATOM 0 HD21 LEU A 2 25.895 21.990 26.140 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.952 23.443 26.548 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.127 21.989 25.939 1.00 0.00 H new ATOM 27 N SER A 3 23.712 21.569 21.350 1.00 0.00 N ATOM 28 CA SER A 3 24.398 21.089 20.169 1.00 0.00 C ATOM 29 C SER A 3 23.598 20.164 19.262 1.00 0.00 C ATOM 30 O SER A 3 22.513 19.725 19.635 1.00 0.00 O ATOM 31 CB SER A 3 25.734 20.479 20.582 1.00 0.00 C ATOM 32 OG SER A 3 26.735 21.383 20.995 1.00 0.00 O ATOM 0 H SER A 3 23.310 20.807 21.897 1.00 0.00 H new ATOM 0 HA SER A 3 24.558 21.961 19.535 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.552 19.776 21.395 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.120 19.902 19.742 1.00 0.00 H new ATOM 0 HG SER A 3 27.544 20.886 21.237 1.00 0.00 H new ATOM 38 N GLN A 4 24.035 19.929 18.022 1.00 0.00 N ATOM 39 CA GLN A 4 23.354 19.080 17.066 1.00 0.00 C ATOM 40 C GLN A 4 23.382 17.629 17.524 1.00 0.00 C ATOM 41 O GLN A 4 24.413 17.081 17.908 1.00 0.00 O ATOM 42 CB GLN A 4 24.013 19.396 15.726 1.00 0.00 C ATOM 43 CG GLN A 4 25.314 18.639 15.475 1.00 0.00 C ATOM 44 CD GLN A 4 26.201 19.235 14.392 1.00 0.00 C ATOM 45 OE1 GLN A 4 26.327 18.657 13.315 1.00 0.00 O ATOM 46 NE2 GLN A 4 26.822 20.395 14.622 1.00 0.00 N ATOM 0 H GLN A 4 24.894 20.338 17.655 1.00 0.00 H new ATOM 0 HA GLN A 4 22.284 19.266 16.970 1.00 0.00 H new ATOM 0 HB2 GLN A 4 23.311 19.165 14.925 1.00 0.00 H new ATOM 0 HB3 GLN A 4 24.213 20.466 15.676 1.00 0.00 H new ATOM 0 HG2 GLN A 4 25.879 18.598 16.406 1.00 0.00 H new ATOM 0 HG3 GLN A 4 25.073 17.611 15.203 1.00 0.00 H new ATOM 0 HE21 GLN A 4 26.709 20.865 15.520 1.00 0.00 H new ATOM 0 HE22 GLN A 4 27.409 20.811 13.899 1.00 0.00 H new ATOM 55 N GLY A 5 22.184 17.042 17.521 1.00 0.00 N ATOM 56 CA GLY A 5 22.065 15.743 18.154 1.00 0.00 C ATOM 57 C GLY A 5 20.804 14.923 17.930 1.00 0.00 C ATOM 58 O GLY A 5 20.118 15.084 16.923 1.00 0.00 O ATOM 0 H GLY A 5 21.332 17.424 17.111 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.912 15.139 17.827 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.175 15.890 19.228 1.00 0.00 H new ATOM 62 N VAL A 6 20.522 14.102 18.944 1.00 0.00 N ATOM 63 CA VAL A 6 19.563 13.017 19.018 1.00 0.00 C ATOM 64 C VAL A 6 18.642 13.089 20.228 1.00 0.00 C ATOM 65 O VAL A 6 17.576 12.480 20.216 1.00 0.00 O ATOM 66 CB VAL A 6 20.349 11.710 19.017 1.00 0.00 C ATOM 67 CG1 VAL A 6 19.390 10.553 18.747 1.00 0.00 C ATOM 68 CG2 VAL A 6 21.413 11.620 17.926 1.00 0.00 C ATOM 0 H VAL A 6 21.021 14.200 19.828 1.00 0.00 H new ATOM 0 HA VAL A 6 18.900 13.088 18.156 1.00 0.00 H new ATOM 0 HB VAL A 6 20.837 11.666 19.991 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.944 9.614 18.745 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.628 10.523 19.526 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.912 10.695 17.778 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.925 10.660 17.996 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.940 11.709 16.948 1.00 0.00 H new ATOM 0 HG23 VAL A 6 22.135 12.427 18.054 1.00 0.00 H new ATOM 78 N GLU A 7 19.001 13.838 21.274 1.00 0.00 N ATOM 79 CA GLU A 7 18.096 14.094 22.377 1.00 0.00 C ATOM 80 C GLU A 7 17.757 15.573 22.493 1.00 0.00 C ATOM 81 O GLU A 7 18.590 16.306 23.020 1.00 0.00 O ATOM 82 CB GLU A 7 18.831 13.586 23.613 1.00 0.00 C ATOM 83 CG GLU A 7 17.968 13.398 24.857 1.00 0.00 C ATOM 84 CD GLU A 7 17.160 12.107 24.837 1.00 0.00 C ATOM 85 OE1 GLU A 7 17.591 11.015 25.266 1.00 0.00 O ATOM 86 OE2 GLU A 7 15.965 12.183 24.478 1.00 0.00 O1- ATOM 0 H GLU A 7 19.917 14.275 21.372 1.00 0.00 H new ATOM 0 HA GLU A 7 17.138 13.593 22.241 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.300 12.633 23.370 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.633 14.285 23.850 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.608 13.405 25.740 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.287 14.244 24.950 1.00 0.00 H new ATOM 93 N PRO A 8 16.668 16.135 21.963 1.00 0.00 N ATOM 94 CA PRO A 8 16.438 17.565 22.014 1.00 0.00 C ATOM 95 C PRO A 8 16.014 18.036 23.398 1.00 0.00 C ATOM 96 O PRO A 8 14.864 17.992 23.829 1.00 0.00 O ATOM 97 CB PRO A 8 15.358 17.871 20.979 1.00 0.00 C ATOM 98 CG PRO A 8 14.822 16.527 20.496 1.00 0.00 C ATOM 99 CD PRO A 8 15.678 15.449 21.158 1.00 0.00 C ATOM 0 HA PRO A 8 17.363 18.098 21.795 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.561 18.471 21.417 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.769 18.445 20.149 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.773 16.409 20.767 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.881 16.455 19.410 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.064 14.794 21.776 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.158 14.821 20.407 1.00 0.00 H new ATOM 107 N ASP A 9 17.016 18.397 24.204 1.00 0.00 N ATOM 108 CA ASP A 9 17.005 19.053 25.496 1.00 0.00 C ATOM 109 C ASP A 9 16.184 20.334 25.463 1.00 0.00 C ATOM 110 O ASP A 9 15.177 20.387 26.164 1.00 0.00 O ATOM 111 CB ASP A 9 18.481 19.232 25.842 1.00 0.00 C ATOM 112 CG ASP A 9 18.784 20.519 26.597 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.998 20.738 27.545 1.00 0.00 O ATOM 0 H ASP A 9 17.976 18.206 23.918 1.00 0.00 H new ATOM 0 HA ASP A 9 16.510 18.477 26.278 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.809 18.384 26.443 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.065 19.216 24.922 1.00 0.00 H new ATOM 118 N ILE A 10 16.594 21.288 24.623 1.00 0.00 N ATOM 119 CA ILE A 10 15.852 22.525 24.496 1.00 0.00 C ATOM 120 C ILE A 10 15.119 22.601 23.164 1.00 0.00 C ATOM 121 O ILE A 10 15.243 21.783 22.255 1.00 0.00 O ATOM 122 CB ILE A 10 16.827 23.689 24.644 1.00 0.00 C ATOM 123 CG1 ILE A 10 18.007 23.671 23.675 1.00 0.00 C ATOM 124 CG2 ILE A 10 17.257 23.910 26.092 1.00 0.00 C ATOM 125 CD1 ILE A 10 18.696 25.025 23.540 1.00 0.00 C ATOM 0 H ILE A 10 17.424 21.222 24.033 1.00 0.00 H new ATOM 0 HA ILE A 10 15.094 22.572 25.277 1.00 0.00 H new ATOM 0 HB ILE A 10 16.250 24.564 24.343 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.734 22.933 24.013 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.658 23.349 22.694 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.950 24.750 26.142 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.381 24.127 26.703 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.747 23.012 26.467 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.525 24.943 22.837 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.981 25.762 23.174 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.075 25.339 24.513 1.00 0.00 H new ATOM 137 N GLY A 11 14.362 23.691 23.013 1.00 0.00 N ATOM 138 CA GLY A 11 13.846 24.267 21.787 1.00 0.00 C ATOM 139 C GLY A 11 14.926 24.824 20.873 1.00 0.00 C ATOM 140 O GLY A 11 15.670 25.693 21.324 1.00 0.00 O ATOM 0 H GLY A 11 14.073 24.236 23.826 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.282 23.506 21.247 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.146 25.065 22.037 1.00 0.00 H new ATOM 144 N GLN A 12 15.099 24.186 19.713 1.00 0.00 N ATOM 145 CA GLN A 12 16.253 24.202 18.838 1.00 0.00 C ATOM 146 C GLN A 12 17.578 23.815 19.481 1.00 0.00 C ATOM 147 O GLN A 12 18.417 24.655 19.800 1.00 0.00 O ATOM 148 CB GLN A 12 16.242 25.550 18.122 1.00 0.00 C ATOM 149 CG GLN A 12 17.319 25.807 17.072 1.00 0.00 C ATOM 150 CD GLN A 12 17.017 26.970 16.139 1.00 0.00 C ATOM 151 OE1 GLN A 12 17.009 26.848 14.915 1.00 0.00 O ATOM 152 NE2 GLN A 12 16.851 28.185 16.666 1.00 0.00 N ATOM 0 H GLN A 12 14.360 23.592 19.336 1.00 0.00 H new ATOM 0 HA GLN A 12 16.167 23.395 18.110 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.271 25.666 17.641 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.318 26.331 18.878 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.265 25.998 17.578 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.453 24.904 16.477 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.855 28.306 17.679 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.720 28.992 16.056 1.00 0.00 H new ATOM 161 N THR A 13 17.767 22.494 19.465 1.00 0.00 N ATOM 162 CA THR A 13 18.939 21.650 19.585 1.00 0.00 C ATOM 163 C THR A 13 19.056 20.737 20.798 1.00 0.00 C ATOM 164 O THR A 13 18.141 20.762 21.617 1.00 0.00 O ATOM 165 CB THR A 13 20.289 22.298 19.287 1.00 0.00 C ATOM 166 OG1 THR A 13 20.660 23.232 20.276 1.00 0.00 O ATOM 167 CG2 THR A 13 20.365 22.911 17.891 1.00 0.00 C ATOM 0 H THR A 13 16.947 21.899 19.346 1.00 0.00 H new ATOM 0 HA THR A 13 18.694 20.994 18.750 1.00 0.00 H new ATOM 0 HB THR A 13 21.015 21.485 19.310 1.00 0.00 H new ATOM 0 HG1 THR A 13 19.969 23.924 20.348 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.349 23.355 17.742 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.200 22.135 17.143 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.600 23.681 17.790 1.00 0.00 H new ATOM 175 N TYR A 14 20.123 19.942 20.911 1.00 0.00 N ATOM 176 CA TYR A 14 20.232 18.665 21.587 1.00 0.00 C ATOM 177 C TYR A 14 21.444 18.711 22.507 1.00 0.00 C ATOM 178 O TYR A 14 22.085 19.738 22.720 1.00 0.00 O ATOM 179 CB TYR A 14 20.316 17.533 20.567 1.00 0.00 C ATOM 180 CG TYR A 14 19.316 17.610 19.438 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.538 18.555 18.429 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.308 16.649 19.294 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.557 18.819 17.465 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.374 16.809 18.264 1.00 0.00 C ATOM 185 CZ TYR A 14 17.496 17.896 17.376 1.00 0.00 C ATOM 186 OH TYR A 14 16.611 17.982 16.341 1.00 0.00 O ATOM 0 H TYR A 14 21.012 20.210 20.488 1.00 0.00 H new ATOM 0 HA TYR A 14 19.347 18.471 22.192 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.320 17.522 20.142 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.180 16.585 21.088 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.477 19.087 18.394 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.252 15.803 19.963 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.611 19.686 16.823 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.564 16.103 18.151 1.00 0.00 H new ATOM 0 HH TYR A 14 15.940 17.272 16.424 1.00 0.00 H new ATOM 196 N PHE A 15 21.850 17.561 23.049 1.00 0.00 N ATOM 197 CA PHE A 15 22.959 17.414 23.971 1.00 0.00 C ATOM 198 C PHE A 15 24.301 17.776 23.353 1.00 0.00 C ATOM 199 O PHE A 15 24.457 17.946 22.145 1.00 0.00 O ATOM 200 CB PHE A 15 22.842 15.972 24.456 1.00 0.00 C ATOM 201 CG PHE A 15 22.015 15.700 25.689 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.651 16.001 25.583 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.539 15.348 26.938 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.832 15.902 26.714 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.701 15.187 28.049 1.00 0.00 C ATOM 206 CZ PHE A 15 20.339 15.494 27.954 1.00 0.00 C ATOM 0 H PHE A 15 21.390 16.674 22.843 1.00 0.00 H new ATOM 0 HA PHE A 15 22.912 18.113 24.806 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.429 15.379 23.640 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.850 15.600 24.642 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.234 16.307 24.635 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.603 15.199 27.047 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.783 16.146 26.628 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.107 14.825 28.982 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.694 15.418 28.817 1.00 0.00 H new ATOM 216 N GLU A 16 25.332 18.004 24.170 1.00 0.00 N ATOM 217 CA GLU A 16 26.694 18.332 23.797 1.00 0.00 C ATOM 218 C GLU A 16 27.493 17.134 23.308 1.00 0.00 C ATOM 219 O GLU A 16 28.139 16.348 23.998 1.00 0.00 O ATOM 220 CB GLU A 16 27.373 19.133 24.906 1.00 0.00 C ATOM 221 CG GLU A 16 28.765 19.654 24.561 1.00 0.00 C ATOM 222 CD GLU A 16 29.295 20.378 25.789 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.723 19.676 26.731 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 29.247 21.626 25.854 1.00 0.00 O ATOM 0 H GLU A 16 25.219 17.959 25.183 1.00 0.00 H new ATOM 0 HA GLU A 16 26.654 18.980 22.921 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.737 19.980 25.164 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.445 18.506 25.795 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.425 18.832 24.285 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.722 20.329 23.706 1.00 0.00 H new ATOM 231 N GLU A 17 27.290 16.936 22.003 1.00 0.00 N ATOM 232 CA GLU A 17 27.941 16.002 21.108 1.00 0.00 C ATOM 233 C GLU A 17 29.418 16.241 20.830 1.00 0.00 C ATOM 234 O GLU A 17 29.922 17.313 21.153 1.00 0.00 O ATOM 235 CB GLU A 17 27.054 15.989 19.865 1.00 0.00 C ATOM 236 CG GLU A 17 26.506 14.604 19.533 1.00 0.00 C ATOM 237 CD GLU A 17 27.602 13.827 18.818 1.00 0.00 C ATOM 238 OE1 GLU A 17 27.755 14.128 17.615 1.00 0.00 O ATOM 239 OE2 GLU A 17 28.287 12.948 19.384 1.00 0.00 O1- ATOM 0 H GLU A 17 26.591 17.488 21.505 1.00 0.00 H new ATOM 0 HA GLU A 17 28.015 15.021 21.576 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.221 16.676 20.013 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.626 16.360 19.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.202 14.086 20.442 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.621 14.685 18.901 1.00 0.00 H new