USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ -138:sc= 0.0913 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0913 X(o=-0.091,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.0117 (180deg=-0.208) USER MOD Single : A 8 MET CE :methyl -179:sc= -4.25! (180deg=-4.6!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.804 -5.084 2.766 1.00 0.00 N ATOM 2 CA GLY A 1 -28.559 -4.176 3.912 1.00 0.00 C ATOM 3 C GLY A 1 -27.138 -3.708 3.954 1.00 0.00 C ATOM 4 O GLY A 1 -26.440 -3.770 2.958 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.716 -4.849 2.326 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.043 -4.973 2.066 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.825 -6.068 3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.224 -3.315 3.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.800 -4.691 4.842 1.00 0.00 H new ATOM 10 N GLU A 2 -26.738 -3.243 5.114 1.00 0.00 N ATOM 11 CA GLU A 2 -25.343 -2.731 5.330 1.00 0.00 C ATOM 12 C GLU A 2 -24.282 -3.737 4.860 1.00 0.00 C ATOM 13 O GLU A 2 -23.367 -3.387 4.137 1.00 0.00 O ATOM 14 CB GLU A 2 -25.155 -2.421 6.841 1.00 0.00 C ATOM 15 CG GLU A 2 -25.548 -3.634 7.725 1.00 0.00 C ATOM 16 CD GLU A 2 -25.794 -3.161 9.166 1.00 0.00 C ATOM 17 OE1 GLU A 2 -24.812 -3.070 9.886 1.00 0.00 O ATOM 18 OE2 GLU A 2 -26.952 -2.917 9.466 1.00 0.00 O ATOM 0 H GLU A 2 -27.334 -3.195 5.941 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.210 -1.826 4.737 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.116 -2.152 7.032 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.763 -1.558 7.115 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -26.445 -4.110 7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.756 -4.382 7.707 1.00 0.00 H new ATOM 59 N TYR A 5 -23.960 -3.970 1.281 1.00 0.00 N ATOM 60 CA TYR A 5 -23.275 -2.770 0.692 1.00 0.00 C ATOM 61 C TYR A 5 -21.801 -2.687 1.113 1.00 0.00 C ATOM 62 O TYR A 5 -21.089 -1.827 0.635 1.00 0.00 O ATOM 63 CB TYR A 5 -24.025 -1.494 1.153 1.00 0.00 C ATOM 64 CG TYR A 5 -24.221 -0.561 -0.054 1.00 0.00 C ATOM 65 CD1 TYR A 5 -23.192 0.250 -0.494 1.00 0.00 C ATOM 66 CD2 TYR A 5 -25.432 -0.525 -0.721 1.00 0.00 C ATOM 67 CE1 TYR A 5 -23.369 1.080 -1.579 1.00 0.00 C ATOM 68 CE2 TYR A 5 -25.609 0.307 -1.807 1.00 0.00 C ATOM 69 CZ TYR A 5 -24.577 1.116 -2.244 1.00 0.00 C ATOM 70 OH TYR A 5 -24.751 1.948 -3.330 1.00 0.00 O ATOM 0 HA TYR A 5 -23.298 -2.858 -0.394 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.991 -1.760 1.583 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.458 -0.986 1.933 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -22.241 0.233 0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -26.245 -1.153 -0.389 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -22.555 1.708 -1.912 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -26.560 0.326 -2.319 1.00 0.00 H new ATOM 0 HH TYR A 5 -25.661 1.846 -3.678 1.00 0.00 H new ATOM 80 N GLN A 6 -21.376 -3.567 1.986 1.00 0.00 N ATOM 81 CA GLN A 6 -19.950 -3.546 2.443 1.00 0.00 C ATOM 82 C GLN A 6 -19.035 -3.999 1.298 1.00 0.00 C ATOM 83 O GLN A 6 -18.173 -3.261 0.868 1.00 0.00 O ATOM 84 CB GLN A 6 -19.794 -4.497 3.667 1.00 0.00 C ATOM 85 CG GLN A 6 -19.337 -3.717 4.932 1.00 0.00 C ATOM 86 CD GLN A 6 -17.904 -4.114 5.318 1.00 0.00 C ATOM 87 OE1 GLN A 6 -17.017 -3.288 5.408 1.00 0.00 O ATOM 88 NE2 GLN A 6 -17.633 -5.370 5.554 1.00 0.00 N ATOM 0 H GLN A 6 -21.953 -4.298 2.402 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.669 -2.534 2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.743 -4.995 3.867 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -19.068 -5.276 3.435 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -19.386 -2.645 4.743 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -20.014 -3.926 5.760 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -18.369 -6.073 5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.686 -5.648 5.810 1.00 0.00 H new ATOM 97 N LYS A 7 -19.268 -5.206 0.846 1.00 0.00 N ATOM 98 CA LYS A 7 -18.478 -5.827 -0.269 1.00 0.00 C ATOM 99 C LYS A 7 -18.093 -4.860 -1.408 1.00 0.00 C ATOM 100 O LYS A 7 -16.996 -4.928 -1.930 1.00 0.00 O ATOM 101 CB LYS A 7 -19.307 -6.999 -0.851 1.00 0.00 C ATOM 102 CG LYS A 7 -18.943 -8.343 -0.164 1.00 0.00 C ATOM 103 CD LYS A 7 -18.997 -9.494 -1.199 1.00 0.00 C ATOM 104 CE LYS A 7 -17.739 -9.467 -2.091 1.00 0.00 C ATOM 105 NZ LYS A 7 -16.555 -9.933 -1.317 1.00 0.00 N ATOM 0 H LYS A 7 -20.001 -5.811 1.217 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.533 -6.157 0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -20.370 -6.797 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.128 -7.076 -1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.946 -8.281 0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -19.636 -8.544 0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.067 -10.452 -0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -19.891 -9.397 -1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.888 -10.104 -2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.567 -8.456 -2.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.795 -10.203 -1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.222 -9.167 -0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.820 -10.755 -0.738 1.00 0.00 H new ATOM 119 N MET A 8 -19.008 -3.990 -1.749 1.00 0.00 N ATOM 120 CA MET A 8 -18.769 -2.995 -2.841 1.00 0.00 C ATOM 121 C MET A 8 -18.142 -1.756 -2.261 1.00 0.00 C ATOM 122 O MET A 8 -17.339 -1.132 -2.921 1.00 0.00 O ATOM 123 CB MET A 8 -20.097 -2.558 -3.555 1.00 0.00 C ATOM 124 CG MET A 8 -21.284 -2.394 -2.598 1.00 0.00 C ATOM 125 SD MET A 8 -22.626 -3.579 -2.838 1.00 0.00 S ATOM 126 CE MET A 8 -21.626 -4.970 -2.265 1.00 0.00 C ATOM 0 H MET A 8 -19.927 -3.925 -1.310 1.00 0.00 H new ATOM 0 HA MET A 8 -18.118 -3.478 -3.570 1.00 0.00 H new ATOM 0 HB2 MET A 8 -19.927 -1.615 -4.074 1.00 0.00 H new ATOM 0 HB3 MET A 8 -20.352 -3.298 -4.313 1.00 0.00 H new ATOM 0 HG2 MET A 8 -20.921 -2.481 -1.574 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.685 -1.386 -2.709 1.00 0.00 H new ATOM 0 HE1 MET A 8 -22.213 -5.887 -2.320 1.00 0.00 H new ATOM 0 HE2 MET A 8 -20.742 -5.067 -2.895 1.00 0.00 H new ATOM 0 HE3 MET A 8 -21.319 -4.797 -1.233 1.00 0.00 H new ATOM 136 N LEU A 9 -18.520 -1.429 -1.049 1.00 0.00 N ATOM 137 CA LEU A 9 -17.937 -0.216 -0.438 1.00 0.00 C ATOM 138 C LEU A 9 -16.410 -0.263 -0.360 1.00 0.00 C ATOM 139 O LEU A 9 -15.737 0.705 -0.659 1.00 0.00 O ATOM 140 CB LEU A 9 -18.469 0.004 0.993 1.00 0.00 C ATOM 141 CG LEU A 9 -19.161 1.388 1.036 1.00 0.00 C ATOM 142 CD1 LEU A 9 -19.565 1.690 2.482 1.00 0.00 C ATOM 143 CD2 LEU A 9 -18.193 2.514 0.537 1.00 0.00 C ATOM 0 H LEU A 9 -19.191 -1.941 -0.476 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.236 0.603 -1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.173 -0.783 1.264 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -17.653 -0.037 1.714 1.00 0.00 H new ATOM 0 HG LEU A 9 -20.034 1.364 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -20.054 2.663 2.527 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -20.252 0.921 2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -18.677 1.701 3.113 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -18.703 3.476 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -17.310 2.544 1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -17.891 2.306 -0.489 1.00 0.00 H new ATOM 172 N ASN A 11 -14.531 -1.859 -2.209 1.00 0.00 N ATOM 173 CA ASN A 11 -14.051 -1.736 -3.619 1.00 0.00 C ATOM 174 C ASN A 11 -14.617 -0.488 -4.323 1.00 0.00 C ATOM 175 O ASN A 11 -14.387 -0.322 -5.503 1.00 0.00 O ATOM 176 CB ASN A 11 -14.467 -3.009 -4.386 1.00 0.00 C ATOM 177 CG ASN A 11 -13.370 -3.351 -5.405 1.00 0.00 C ATOM 178 OD1 ASN A 11 -12.343 -3.910 -5.072 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.550 -3.032 -6.659 1.00 0.00 N ATOM 0 HA ASN A 11 -12.967 -1.626 -3.607 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.610 -3.838 -3.693 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.418 -2.850 -4.894 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.832 -3.252 -7.349 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.408 -2.563 -6.948 1.00 0.00 H new ATOM 186 N LEU A 12 -15.332 0.348 -3.603 1.00 0.00 N ATOM 187 CA LEU A 12 -15.924 1.591 -4.211 1.00 0.00 C ATOM 188 C LEU A 12 -14.884 2.713 -4.167 1.00 0.00 C ATOM 189 O LEU A 12 -14.630 3.374 -5.154 1.00 0.00 O ATOM 190 CB LEU A 12 -17.195 2.010 -3.411 1.00 0.00 C ATOM 191 CG LEU A 12 -18.493 1.600 -4.181 1.00 0.00 C ATOM 192 CD1 LEU A 12 -19.737 1.772 -3.269 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.674 2.498 -5.430 1.00 0.00 C ATOM 0 H LEU A 12 -15.533 0.223 -2.611 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.206 1.398 -5.246 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.185 1.538 -2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.189 3.088 -3.247 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.396 0.556 -4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.633 1.483 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -19.632 1.140 -2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.821 2.814 -2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.580 2.205 -5.960 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.755 3.540 -5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.814 2.381 -6.090 1.00 0.00 H new ATOM 205 N ARG A 13 -14.314 2.888 -3.005 1.00 0.00 N ATOM 206 CA ARG A 13 -13.271 3.944 -2.813 1.00 0.00 C ATOM 207 C ARG A 13 -12.027 3.434 -3.535 1.00 0.00 C ATOM 208 O ARG A 13 -11.371 4.162 -4.256 1.00 0.00 O ATOM 209 CB ARG A 13 -13.025 4.102 -1.309 1.00 0.00 C ATOM 210 CG ARG A 13 -12.156 5.347 -1.024 1.00 0.00 C ATOM 211 CD ARG A 13 -11.783 5.425 0.481 1.00 0.00 C ATOM 212 NE ARG A 13 -13.024 5.425 1.327 1.00 0.00 N ATOM 213 CZ ARG A 13 -13.559 4.326 1.806 1.00 0.00 C ATOM 214 NH1 ARG A 13 -13.030 3.156 1.559 1.00 0.00 N ATOM 215 NH2 ARG A 13 -14.634 4.438 2.535 1.00 0.00 N ATOM 0 H ARG A 13 -14.527 2.340 -2.171 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.561 4.918 -3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.978 4.191 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.531 3.211 -0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.249 5.309 -1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -12.696 6.248 -1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.151 4.579 0.750 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.204 6.328 0.673 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.470 6.317 1.539 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.189 3.087 0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.459 2.312 1.939 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.033 5.359 2.717 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.076 3.605 2.923 1.00 0.00 H new ATOM 246 N ALA A 15 -12.093 1.363 -5.856 1.00 0.00 N ATOM 247 CA ALA A 15 -12.384 1.175 -7.328 1.00 0.00 C ATOM 248 C ALA A 15 -11.541 2.148 -8.164 1.00 0.00 C ATOM 249 O ALA A 15 -11.121 1.834 -9.261 1.00 0.00 O ATOM 250 CB ALA A 15 -13.875 1.446 -7.643 1.00 0.00 C ATOM 0 HA ALA A 15 -12.139 0.143 -7.577 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.054 1.303 -8.709 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.498 0.756 -7.075 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.125 2.471 -7.368 1.00 0.00 H new ATOM 256 N GLU A 16 -11.329 3.306 -7.591 1.00 0.00 N ATOM 257 CA GLU A 16 -10.527 4.358 -8.273 1.00 0.00 C ATOM 258 C GLU A 16 -9.088 3.860 -8.480 1.00 0.00 C ATOM 259 O GLU A 16 -8.640 3.709 -9.597 1.00 0.00 O ATOM 260 CB GLU A 16 -10.555 5.635 -7.395 1.00 0.00 C ATOM 261 CG GLU A 16 -9.604 6.718 -7.994 1.00 0.00 C ATOM 262 CD GLU A 16 -9.971 7.005 -9.468 1.00 0.00 C ATOM 263 OE1 GLU A 16 -11.056 7.528 -9.670 1.00 0.00 O ATOM 264 OE2 GLU A 16 -9.145 6.684 -10.311 1.00 0.00 O ATOM 0 H GLU A 16 -11.682 3.567 -6.670 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.945 4.586 -9.253 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.572 6.024 -7.337 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.248 5.393 -6.377 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.675 7.636 -7.410 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.570 6.378 -7.930 1.00 0.00 H new ATOM 271 N VAL A 17 -8.414 3.620 -7.389 1.00 0.00 N ATOM 272 CA VAL A 17 -7.005 3.133 -7.424 1.00 0.00 C ATOM 273 C VAL A 17 -6.864 1.773 -8.138 1.00 0.00 C ATOM 274 O VAL A 17 -5.805 1.440 -8.635 1.00 0.00 O ATOM 275 CB VAL A 17 -6.496 3.033 -5.957 1.00 0.00 C ATOM 276 CG1 VAL A 17 -5.015 2.575 -5.930 1.00 0.00 C ATOM 277 CG2 VAL A 17 -6.604 4.419 -5.277 1.00 0.00 C ATOM 0 H VAL A 17 -8.792 3.745 -6.450 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.405 3.839 -7.998 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.108 2.305 -5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.673 2.510 -4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.928 1.597 -6.404 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.401 3.296 -6.470 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.247 4.349 -4.249 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.997 5.141 -5.823 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.644 4.745 -5.279 1.00 0.00 H new