USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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 10 GLN :FLIP amide:sc= -10.6! C(o=-13!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ -137:sc= -4.2! (180deg=-7.24!) USER MOD Single : A 19 THR OG1 : rot 64:sc= 1.12 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 4 N GLN A 10 16.552 -6.355 -2.097 1.00 0.00 N ATOM 5 CA GLN A 10 17.430 -7.180 -1.271 1.00 0.00 C ATOM 6 C GLN A 10 17.795 -8.461 -2.012 1.00 0.00 C ATOM 7 O GLN A 10 17.885 -8.468 -3.239 1.00 0.00 O ATOM 8 CB GLN A 10 16.762 -7.549 0.065 1.00 0.00 C ATOM 9 CG GLN A 10 16.365 -6.284 0.841 1.00 0.00 C ATOM 10 CD GLN A 10 15.235 -5.519 0.147 1.00 0.00 C ATOM 11 OE1 GLN A 10 14.596 -6.054 -0.860 1.00 0.00 O flip ATOM 12 NE2 GLN A 10 14.867 -4.433 0.596 1.00 0.00 N flip ATOM 0 HA GLN A 10 18.328 -6.598 -1.064 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.879 -8.160 -0.121 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.445 -8.150 0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 10 16.052 -6.559 1.848 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.234 -5.634 0.944 1.00 0.00 H new ATOM 0 HE21 GLN A 10 15.363 -4.012 1.382 1.00 0.00 H new ATOM 0 HE22 GLN A 10 14.067 -3.955 0.182 1.00 0.00 H new ATOM 21 N LYS A 11 16.066 -2.937 -3.357 1.00 0.00 N ATOM 22 CA LYS A 11 15.888 -4.405 -3.385 1.00 0.00 C ATOM 23 C LYS A 11 16.922 -5.149 -2.533 1.00 0.00 C ATOM 24 O LYS A 11 18.015 -4.658 -2.266 1.00 0.00 O ATOM 25 CB LYS A 11 15.918 -4.951 -4.824 1.00 0.00 C ATOM 26 CG LYS A 11 17.253 -4.622 -5.508 1.00 0.00 C ATOM 27 CD LYS A 11 17.374 -5.276 -6.902 1.00 0.00 C ATOM 28 CE LYS A 11 16.272 -4.818 -7.874 1.00 0.00 C ATOM 29 NZ LYS A 11 14.931 -5.267 -7.407 1.00 0.00 N ATOM 0 HA LYS A 11 14.905 -4.589 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.768 -6.031 -4.811 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.096 -4.522 -5.397 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.352 -3.541 -5.606 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.075 -4.961 -4.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.349 -5.037 -7.327 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.330 -6.360 -6.795 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.286 -3.732 -7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.469 -5.220 -8.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.385 -5.628 -8.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.044 -6.022 -6.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.426 -4.465 -6.979 1.00 0.00 H new ATOM 43 N PHE A 12 15.883 -0.294 -3.083 1.00 0.00 N ATOM 44 CA PHE A 12 17.207 -0.809 -3.423 1.00 0.00 C ATOM 45 C PHE A 12 17.246 -2.332 -3.456 1.00 0.00 C ATOM 46 O PHE A 12 18.313 -2.924 -3.597 1.00 0.00 O ATOM 47 CB PHE A 12 18.191 -0.241 -2.405 1.00 0.00 C ATOM 48 CG PHE A 12 17.624 -0.502 -1.028 1.00 0.00 C ATOM 49 CD1 PHE A 12 17.499 -1.804 -0.526 1.00 0.00 C ATOM 50 CD2 PHE A 12 17.122 0.575 -0.289 1.00 0.00 C ATOM 51 CE1 PHE A 12 16.882 -2.019 0.711 1.00 0.00 C ATOM 52 CE2 PHE A 12 16.521 0.357 0.948 1.00 0.00 C ATOM 53 CZ PHE A 12 16.395 -0.935 1.449 1.00 0.00 C ATOM 0 HA PHE A 12 17.477 -0.494 -4.431 1.00 0.00 H new ATOM 0 HB2 PHE A 12 19.168 -0.712 -2.513 1.00 0.00 H new ATOM 0 HB3 PHE A 12 18.333 0.828 -2.565 1.00 0.00 H new ATOM 0 HD1 PHE A 12 17.879 -2.641 -1.093 1.00 0.00 H new ATOM 0 HD2 PHE A 12 17.201 1.579 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 12 16.782 -3.023 1.097 1.00 0.00 H new ATOM 0 HE2 PHE A 12 16.151 1.194 1.521 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.922 -1.101 2.406 1.00 0.00 H new ATOM 63 N ILE A 13 13.982 2.783 -2.793 1.00 0.00 N ATOM 64 CA ILE A 13 14.103 1.336 -2.947 1.00 0.00 C ATOM 65 C ILE A 13 15.500 0.939 -3.413 1.00 0.00 C ATOM 66 O ILE A 13 16.219 1.733 -4.020 1.00 0.00 O ATOM 67 CB ILE A 13 13.069 0.801 -3.943 1.00 0.00 C ATOM 68 CG1 ILE A 13 13.263 1.416 -5.346 1.00 0.00 C ATOM 69 CG2 ILE A 13 11.653 1.100 -3.436 1.00 0.00 C ATOM 70 CD1 ILE A 13 13.089 2.946 -5.349 1.00 0.00 C ATOM 0 HA ILE A 13 13.921 0.896 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 13 13.210 -0.277 -4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 13 14.258 1.166 -5.714 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.547 0.971 -6.036 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.923 0.717 -4.149 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.503 0.619 -2.469 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.525 2.177 -3.329 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.236 3.327 -6.360 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.085 3.199 -5.008 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.823 3.397 -4.681 1.00 0.00 H new ATOM 82 N ARG A 14 11.783 5.283 -1.574 1.00 0.00 N ATOM 83 CA ARG A 14 13.152 4.839 -1.811 1.00 0.00 C ATOM 84 C ARG A 14 13.208 3.315 -1.849 1.00 0.00 C ATOM 85 O ARG A 14 12.558 2.634 -1.046 1.00 0.00 O ATOM 86 CB ARG A 14 14.111 5.374 -0.743 1.00 0.00 C ATOM 87 CG ARG A 14 14.294 6.901 -0.850 1.00 0.00 C ATOM 88 CD ARG A 14 12.968 7.655 -0.687 1.00 0.00 C ATOM 89 NE ARG A 14 13.201 9.091 -0.714 1.00 0.00 N ATOM 90 CZ ARG A 14 13.657 9.706 -1.804 1.00 0.00 C ATOM 91 NH1 ARG A 14 13.843 9.038 -2.910 1.00 0.00 N ATOM 92 NH2 ARG A 14 13.898 10.989 -1.772 1.00 0.00 N ATOM 0 HA ARG A 14 13.470 5.238 -2.774 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.730 5.122 0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.079 4.884 -0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 14 14.997 7.236 -0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 14 14.733 7.146 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.281 7.375 -1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.494 7.374 0.253 1.00 0.00 H new ATOM 0 HE ARG A 14 13.010 9.641 0.124 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.639 8.039 -2.943 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.192 9.515 -3.741 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.737 11.517 -0.914 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.247 11.463 -2.605 1.00 0.00 H new ATOM 106 N VAL A 15 9.394 7.391 -2.256 1.00 0.00 N ATOM 107 CA VAL A 15 9.522 5.928 -2.187 1.00 0.00 C ATOM 108 C VAL A 15 10.929 5.479 -2.577 1.00 0.00 C ATOM 109 O VAL A 15 11.235 5.303 -3.755 1.00 0.00 O ATOM 110 CB VAL A 15 8.486 5.273 -3.116 1.00 0.00 C ATOM 111 CG1 VAL A 15 7.075 5.667 -2.657 1.00 0.00 C ATOM 112 CG2 VAL A 15 8.703 5.738 -4.576 1.00 0.00 C ATOM 0 HA VAL A 15 9.340 5.616 -1.159 1.00 0.00 H new ATOM 0 HB VAL A 15 8.602 4.190 -3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.337 5.205 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.916 5.325 -1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.969 6.751 -2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.963 5.266 -5.222 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.596 6.821 -4.632 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.703 5.454 -4.903 1.00 0.00 H new ATOM 142 N GLY A 17 9.808 9.077 1.782 1.00 0.00 N ATOM 143 CA GLY A 17 10.836 8.754 2.774 1.00 0.00 C ATOM 144 C GLY A 17 10.753 7.294 3.209 1.00 0.00 C ATOM 145 O GLY A 17 10.944 6.979 4.384 1.00 0.00 O ATOM 0 HA2 GLY A 17 11.822 8.955 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.720 9.401 3.643 1.00 0.00 H new ATOM 149 N VAL A 18 10.479 6.401 2.257 1.00 0.00 N ATOM 150 CA VAL A 18 10.389 4.968 2.556 1.00 0.00 C ATOM 151 C VAL A 18 11.575 4.231 1.944 1.00 0.00 C ATOM 152 O VAL A 18 11.696 4.140 0.724 1.00 0.00 O ATOM 153 CB VAL A 18 9.091 4.398 1.982 1.00 0.00 C ATOM 154 CG1 VAL A 18 9.008 2.902 2.294 1.00 0.00 C ATOM 155 CG2 VAL A 18 7.897 5.115 2.613 1.00 0.00 C ATOM 0 H VAL A 18 10.316 6.640 1.279 1.00 0.00 H new ATOM 0 HA VAL A 18 10.399 4.835 3.638 1.00 0.00 H new ATOM 0 HB VAL A 18 9.076 4.546 0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.083 2.496 1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.859 2.389 1.846 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.023 2.754 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.972 4.709 2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.913 4.967 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.954 6.181 2.392 1.00 0.00 H new ATOM 165 N THR A 19 12.445 3.705 2.806 1.00 0.00 N ATOM 166 CA THR A 19 13.634 2.972 2.358 1.00 0.00 C ATOM 167 C THR A 19 13.549 1.514 2.808 1.00 0.00 C ATOM 168 O THR A 19 14.070 1.187 3.867 1.00 0.00 O ATOM 169 CB THR A 19 14.877 3.615 3.000 1.00 0.00 C ATOM 170 OG1 THR A 19 14.765 3.525 4.413 1.00 0.00 O ATOM 171 CG2 THR A 19 14.989 5.093 2.604 1.00 0.00 C ATOM 0 H THR A 19 12.351 3.772 3.819 1.00 0.00 H new ATOM 0 HA THR A 19 13.697 3.011 1.271 1.00 0.00 H new ATOM 0 HB THR A 19 15.765 3.088 2.651 1.00 0.00 H new ATOM 0 HG1 THR A 19 14.770 2.583 4.682 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.874 5.528 3.068 1.00 0.00 H new ATOM 0 HG22 THR A 19 15.071 5.174 1.520 1.00 0.00 H new ATOM 0 HG23 THR A 19 14.102 5.628 2.942 1.00 0.00 H new ATOM 179 N ILE A 20 12.906 0.660 1.985 1.00 0.00 N ATOM 180 CA ILE A 20 12.741 -0.772 2.276 1.00 0.00 C ATOM 181 C ILE A 20 11.654 -1.381 1.390 1.00 0.00 C ATOM 182 O ILE A 20 10.510 -0.928 1.389 1.00 0.00 O ATOM 183 CB ILE A 20 12.393 -0.976 3.772 1.00 0.00 C ATOM 184 CG1 ILE A 20 12.199 -2.468 4.146 1.00 0.00 C ATOM 185 CG2 ILE A 20 11.132 -0.182 4.130 1.00 0.00 C ATOM 186 CD1 ILE A 20 10.986 -3.137 3.473 1.00 0.00 C ATOM 0 H ILE A 20 12.488 0.948 1.100 1.00 0.00 H new ATOM 0 HA ILE A 20 13.682 -1.279 2.061 1.00 0.00 H new ATOM 0 HB ILE A 20 13.242 -0.609 4.348 1.00 0.00 H new ATOM 0 HG12 ILE A 20 13.100 -3.019 3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 20 12.090 -2.548 5.228 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.895 -0.331 5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.304 0.878 3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.299 -0.527 3.518 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.923 -4.178 3.788 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.075 -2.614 3.764 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.100 -3.092 2.390 1.00 0.00 H new ATOM 198 N ARG A 21 12.008 -2.459 0.689 1.00 0.00 N ATOM 199 CA ARG A 21 11.043 -3.184 -0.137 1.00 0.00 C ATOM 200 C ARG A 21 11.543 -4.600 -0.424 1.00 0.00 C ATOM 201 O ARG A 21 12.663 -4.938 -0.060 1.00 0.00 O ATOM 202 CB ARG A 21 10.644 -2.419 -1.422 1.00 0.00 C ATOM 203 CG ARG A 21 11.791 -2.068 -2.361 1.00 0.00 C ATOM 204 CD ARG A 21 12.455 -3.332 -2.871 1.00 0.00 C ATOM 205 NE ARG A 21 13.385 -3.017 -3.916 1.00 0.00 N ATOM 206 CZ ARG A 21 12.988 -2.549 -5.096 1.00 0.00 C ATOM 207 NH1 ARG A 21 11.715 -2.440 -5.362 1.00 0.00 N ATOM 208 NH2 ARG A 21 13.872 -2.211 -5.994 1.00 0.00 N ATOM 0 H ARG A 21 12.951 -2.847 0.677 1.00 0.00 H new ATOM 0 HA ARG A 21 10.120 -3.265 0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.919 -3.020 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.140 -1.497 -1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.417 -1.481 -3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.522 -1.450 -1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.972 -3.835 -2.054 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.699 -4.023 -3.243 1.00 0.00 H new ATOM 0 HE ARG A 21 14.382 -3.156 -3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.023 -2.714 -4.665 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.412 -2.081 -6.267 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.867 -2.306 -5.791 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.568 -1.852 -6.899 1.00 0.00 H new ATOM 222 N GLU A 22 10.700 -5.413 -1.065 1.00 0.00 N ATOM 223 CA GLU A 22 11.028 -6.809 -1.408 1.00 0.00 C ATOM 224 C GLU A 22 12.140 -7.381 -0.529 1.00 0.00 C ATOM 225 O GLU A 22 13.055 -8.041 -1.021 1.00 0.00 O ATOM 226 CB GLU A 22 11.426 -6.914 -2.888 1.00 0.00 C ATOM 227 CG GLU A 22 10.252 -6.490 -3.787 1.00 0.00 C ATOM 228 CD GLU A 22 9.046 -7.397 -3.558 1.00 0.00 C ATOM 229 OE1 GLU A 22 9.183 -8.594 -3.754 1.00 0.00 O ATOM 230 OE2 GLU A 22 8.003 -6.883 -3.189 1.00 0.00 O ATOM 0 H GLU A 22 9.768 -5.126 -1.364 1.00 0.00 H new ATOM 0 HA GLU A 22 10.131 -7.401 -1.225 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.291 -6.281 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.720 -7.937 -3.121 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.981 -5.455 -3.577 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.554 -6.534 -4.833 1.00 0.00 H new ATOM 237 N LYS A 23 12.051 -7.125 0.775 1.00 0.00 N ATOM 238 CA LYS A 23 13.053 -7.620 1.716 1.00 0.00 C ATOM 239 C LYS A 23 12.829 -9.085 2.081 1.00 0.00 C ATOM 240 O LYS A 23 13.632 -9.681 2.799 1.00 0.00 O ATOM 241 CB LYS A 23 13.111 -6.703 2.958 1.00 0.00 C ATOM 242 CG LYS A 23 11.720 -6.467 3.615 1.00 0.00 C ATOM 243 CD LYS A 23 11.018 -7.744 4.132 1.00 0.00 C ATOM 244 CE LYS A 23 11.862 -8.466 5.191 1.00 0.00 C ATOM 245 NZ LYS A 23 11.119 -9.662 5.679 1.00 0.00 N ATOM 0 H LYS A 23 11.301 -6.581 1.201 1.00 0.00 H new ATOM 0 HA LYS A 23 14.027 -7.586 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.783 -7.143 3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.538 -5.742 2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.841 -5.774 4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.069 -5.981 2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.049 -7.480 4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.827 -8.418 3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.820 -8.767 4.767 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.078 -7.794 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.687 -10.155 6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.216 -9.362 6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.935 -10.305 4.883 1.00 0.00 H new