USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 123 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.145 0.164 -9.799 1.00 0.00 N ATOM 58 CA VAL A 4 -0.619 -0.240 -8.631 1.00 0.00 C ATOM 59 C VAL A 4 0.290 -0.136 -7.414 1.00 0.00 C ATOM 60 O VAL A 4 -0.132 -0.298 -6.270 1.00 0.00 O ATOM 61 CB VAL A 4 -1.151 -1.680 -8.757 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.021 -2.035 -7.562 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.922 -1.853 -10.057 1.00 0.00 C ATOM 0 HA VAL A 4 -1.485 0.415 -8.535 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.300 -2.361 -8.772 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.387 -3.056 -7.669 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.433 -1.955 -6.647 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.867 -1.349 -7.511 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.290 -2.877 -10.128 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.765 -1.162 -10.075 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.264 -1.644 -10.901 1.00 0.00 H new ATOM 73 N PHE A 5 1.557 0.152 -7.710 1.00 0.00 N ATOM 74 CA PHE A 5 2.605 0.311 -6.721 1.00 0.00 C ATOM 75 C PHE A 5 2.163 1.186 -5.560 1.00 0.00 C ATOM 76 O PHE A 5 2.653 1.050 -4.439 1.00 0.00 O ATOM 77 CB PHE A 5 3.829 0.912 -7.415 1.00 0.00 C ATOM 78 CG PHE A 5 5.032 1.039 -6.525 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.590 -0.080 -5.929 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.604 2.278 -6.285 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.697 0.033 -5.110 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.711 2.398 -5.467 1.00 0.00 C ATOM 83 CZ PHE A 5 7.258 1.274 -4.879 1.00 0.00 C ATOM 0 H PHE A 5 1.883 0.283 -8.667 1.00 0.00 H new ATOM 0 HA PHE A 5 2.848 -0.664 -6.299 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.088 0.293 -8.274 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.569 1.898 -7.800 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.155 -1.052 -6.107 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.180 3.160 -6.742 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.123 -0.847 -4.651 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.148 3.369 -5.288 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.123 1.365 -4.239 1.00 0.00 H new ATOM 93 N LYS A 6 1.229 2.068 -5.838 1.00 0.00 N ATOM 94 CA LYS A 6 0.698 2.964 -4.820 1.00 0.00 C ATOM 95 C LYS A 6 -0.202 2.191 -3.870 1.00 0.00 C ATOM 96 O LYS A 6 -0.103 2.331 -2.651 1.00 0.00 O ATOM 97 CB LYS A 6 -0.072 4.119 -5.467 1.00 0.00 C ATOM 98 CG LYS A 6 0.500 5.490 -5.142 1.00 0.00 C ATOM 99 CD LYS A 6 1.749 5.783 -5.960 1.00 0.00 C ATOM 100 CE LYS A 6 2.880 6.299 -5.086 1.00 0.00 C ATOM 101 NZ LYS A 6 2.992 7.782 -5.139 1.00 0.00 N ATOM 0 H LYS A 6 0.816 2.189 -6.763 1.00 0.00 H new ATOM 0 HA LYS A 6 1.530 3.385 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.074 3.983 -6.548 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.111 4.081 -5.139 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.252 6.255 -5.338 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.739 5.543 -4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.069 4.877 -6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.517 6.520 -6.729 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.715 5.984 -4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.821 5.852 -5.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.775 8.093 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.175 8.082 -6.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.104 8.209 -4.807 1.00 0.00 H new ATOM 115 N ARG A 7 -1.065 1.356 -4.435 1.00 0.00 N ATOM 116 CA ARG A 7 -1.960 0.541 -3.632 1.00 0.00 C ATOM 117 C ARG A 7 -1.153 -0.468 -2.828 1.00 0.00 C ATOM 118 O ARG A 7 -1.537 -0.849 -1.723 1.00 0.00 O ATOM 119 CB ARG A 7 -2.972 -0.184 -4.518 1.00 0.00 C ATOM 120 CG ARG A 7 -4.246 0.609 -4.762 1.00 0.00 C ATOM 121 CD ARG A 7 -5.305 -0.236 -5.451 1.00 0.00 C ATOM 122 NE ARG A 7 -6.645 0.324 -5.287 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.377 0.184 -4.185 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.904 -0.497 -3.147 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.586 0.726 -4.119 1.00 0.00 N ATOM 0 H ARG A 7 -1.162 1.227 -5.442 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.507 1.192 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.506 -0.411 -5.477 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.230 -1.137 -4.056 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.634 0.977 -3.812 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.021 1.482 -5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.072 -0.314 -6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.283 -1.247 -5.045 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.042 0.853 -6.063 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.975 -0.916 -3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.470 -0.601 -2.305 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.954 1.250 -4.913 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.148 0.619 -3.274 1.00 0.00 H new ATOM 139 N LEU A 8 -0.020 -0.887 -3.390 1.00 0.00 N ATOM 140 CA LEU A 8 0.853 -1.839 -2.720 1.00 0.00 C ATOM 141 C LEU A 8 1.450 -1.209 -1.471 1.00 0.00 C ATOM 142 O LEU A 8 1.643 -1.879 -0.457 1.00 0.00 O ATOM 143 CB LEU A 8 1.966 -2.299 -3.664 1.00 0.00 C ATOM 144 CG LEU A 8 2.509 -3.705 -3.391 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.967 -4.696 -4.410 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.031 -3.702 -3.408 1.00 0.00 C ATOM 0 H LEU A 8 0.311 -0.581 -4.305 1.00 0.00 H new ATOM 0 HA LEU A 8 0.264 -2.709 -2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.592 -2.263 -4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.791 -1.589 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 8 2.176 -4.014 -2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.364 -5.689 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.879 -4.720 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.269 -4.390 -5.412 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.399 -4.709 -3.212 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.383 -3.370 -4.385 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.402 -3.024 -2.639 1.00 0.00 H new ATOM 158 N GLU A 9 1.730 0.091 -1.545 1.00 0.00 N ATOM 159 CA GLU A 9 2.289 0.807 -0.408 1.00 0.00 C ATOM 160 C GLU A 9 1.244 0.943 0.690 1.00 0.00 C ATOM 161 O GLU A 9 1.569 0.923 1.877 1.00 0.00 O ATOM 162 CB GLU A 9 2.789 2.189 -0.836 1.00 0.00 C ATOM 163 CG GLU A 9 3.671 2.864 0.202 1.00 0.00 C ATOM 164 CD GLU A 9 5.121 2.956 -0.234 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.396 3.647 -1.237 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.980 2.337 0.428 1.00 0.00 O ATOM 0 H GLU A 9 1.579 0.664 -2.376 1.00 0.00 H new ATOM 0 HA GLU A 9 3.135 0.238 -0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.347 2.092 -1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.931 2.829 -1.043 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.291 3.866 0.400 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.612 2.310 1.139 1.00 0.00 H new ATOM 173 N LYS A 10 -0.017 1.066 0.285 1.00 0.00 N ATOM 174 CA LYS A 10 -1.111 1.188 1.237 1.00 0.00 C ATOM 175 C LYS A 10 -1.326 -0.135 1.960 1.00 0.00 C ATOM 176 O LYS A 10 -1.690 -0.161 3.136 1.00 0.00 O ATOM 177 CB LYS A 10 -2.397 1.620 0.525 1.00 0.00 C ATOM 178 CG LYS A 10 -2.849 3.026 0.888 1.00 0.00 C ATOM 179 CD LYS A 10 -3.429 3.754 -0.314 1.00 0.00 C ATOM 180 CE LYS A 10 -4.942 3.621 -0.368 1.00 0.00 C ATOM 181 NZ LYS A 10 -5.517 4.291 -1.568 1.00 0.00 N ATOM 0 H LYS A 10 -0.304 1.084 -0.694 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.851 1.951 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.243 1.563 -0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.193 0.917 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.597 2.976 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.004 3.590 1.283 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.157 4.808 -0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.994 3.352 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.213 2.565 -0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.377 4.054 0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.551 4.177 -1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.280 5.303 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.122 3.861 -2.428 1.00 0.00 H new ATOM 195 N LEU A 11 -1.087 -1.234 1.250 1.00 0.00 N ATOM 196 CA LEU A 11 -1.243 -2.560 1.829 1.00 0.00 C ATOM 197 C LEU A 11 -0.156 -2.813 2.865 1.00 0.00 C ATOM 198 O LEU A 11 -0.392 -3.466 3.881 1.00 0.00 O ATOM 199 CB LEU A 11 -1.195 -3.631 0.737 1.00 0.00 C ATOM 200 CG LEU A 11 -2.543 -4.269 0.398 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.324 -3.385 -0.562 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.341 -5.656 -0.194 1.00 0.00 C ATOM 0 H LEU A 11 -0.785 -1.230 0.276 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.215 -2.611 2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.782 -3.187 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.507 -4.416 1.049 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.119 -4.369 1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.280 -3.854 -0.792 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.499 -2.413 -0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.754 -3.254 -1.481 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.310 -6.096 -0.429 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.746 -5.580 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.822 -6.287 0.527 1.00 0.00 H new ATOM 214 N PHE A 12 1.034 -2.280 2.606 1.00 0.00 N ATOM 215 CA PHE A 12 2.150 -2.439 3.526 1.00 0.00 C ATOM 216 C PHE A 12 1.893 -1.649 4.802 1.00 0.00 C ATOM 217 O PHE A 12 2.311 -2.050 5.888 1.00 0.00 O ATOM 218 CB PHE A 12 3.453 -1.979 2.872 1.00 0.00 C ATOM 219 CG PHE A 12 4.686 -2.485 3.566 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.794 -3.817 3.931 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.736 -1.628 3.853 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.927 -4.286 4.569 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.871 -2.090 4.491 1.00 0.00 C ATOM 224 CZ PHE A 12 6.967 -3.421 4.850 1.00 0.00 C ATOM 0 H PHE A 12 1.248 -1.737 1.770 1.00 0.00 H new ATOM 0 HA PHE A 12 2.245 -3.495 3.778 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.467 -2.314 1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.477 -0.889 2.856 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.983 -4.497 3.715 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.666 -0.587 3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.999 -5.327 4.847 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.683 -1.412 4.709 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.853 -3.784 5.349 1.00 0.00 H new ATOM 234 N SER A 13 1.188 -0.529 4.665 1.00 0.00 N ATOM 235 CA SER A 13 0.862 0.304 5.814 1.00 0.00 C ATOM 236 C SER A 13 -0.251 -0.332 6.637 1.00 0.00 C ATOM 237 O SER A 13 -0.455 0.014 7.801 1.00 0.00 O ATOM 238 CB SER A 13 0.450 1.707 5.361 1.00 0.00 C ATOM 239 OG SER A 13 1.552 2.598 5.396 1.00 0.00 O ATOM 0 H SER A 13 0.834 -0.181 3.774 1.00 0.00 H new ATOM 0 HA SER A 13 1.751 0.388 6.438 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.046 1.662 4.349 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.345 2.082 6.005 1.00 0.00 H new ATOM 0 HG SER A 13 1.264 3.487 5.101 1.00 0.00 H new ATOM 245 N LYS A 14 -0.958 -1.274 6.026 1.00 0.00 N ATOM 246 CA LYS A 14 -2.042 -1.975 6.701 1.00 0.00 C ATOM 247 C LYS A 14 -1.500 -3.150 7.504 1.00 0.00 C ATOM 248 O LYS A 14 -2.121 -3.601 8.467 1.00 0.00 O ATOM 249 CB LYS A 14 -3.080 -2.462 5.688 1.00 0.00 C ATOM 250 CG LYS A 14 -4.210 -1.472 5.451 1.00 0.00 C ATOM 251 CD LYS A 14 -4.945 -1.143 6.742 1.00 0.00 C ATOM 252 CE LYS A 14 -6.397 -1.591 6.688 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.020 -1.624 8.040 1.00 0.00 N ATOM 0 H LYS A 14 -0.800 -1.570 5.063 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.525 -1.278 7.386 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.582 -2.666 4.740 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.501 -3.405 6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.808 -0.557 5.017 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.912 -1.886 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.445 -1.628 7.580 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.901 -0.069 6.923 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.961 -0.916 6.045 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.454 -2.582 6.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.009 -1.934 7.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.498 -2.288 8.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.989 -0.673 8.460 1.00 0.00 H new ATOM 267 N ILE A 15 -0.333 -3.631 7.102 1.00 0.00 N ATOM 268 CA ILE A 15 0.312 -4.747 7.780 1.00 0.00 C ATOM 269 C ILE A 15 1.134 -4.258 8.968 1.00 0.00 C ATOM 270 O ILE A 15 1.306 -4.975 9.954 1.00 0.00 O ATOM 271 CB ILE A 15 1.227 -5.535 6.822 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.458 -5.933 5.562 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.789 -6.767 7.517 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.342 -6.126 4.350 1.00 0.00 C ATOM 0 H ILE A 15 0.189 -3.264 6.306 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.480 -5.408 8.134 1.00 0.00 H new ATOM 0 HB ILE A 15 2.060 -4.895 6.531 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.087 -6.857 5.755 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.284 -5.166 5.342 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.433 -7.312 6.827 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.368 -6.461 8.388 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.969 -7.411 7.834 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.729 -6.407 3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.867 -5.196 4.131 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.068 -6.914 4.551 1.00 0.00 H new