USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 168:sc= -0.0904 (180deg=-0.24) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0901) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.216 6.177 10.603 1.00 0.00 N ATOM 36 CA LYS A 3 0.011 6.297 9.167 1.00 0.00 C ATOM 37 C LYS A 3 0.586 5.015 8.588 1.00 0.00 C ATOM 38 O LYS A 3 1.066 5.004 7.454 1.00 0.00 O ATOM 39 CB LYS A 3 0.944 7.472 8.870 1.00 0.00 C ATOM 40 CG LYS A 3 2.344 7.295 9.436 1.00 0.00 C ATOM 41 CD LYS A 3 2.804 8.531 10.193 1.00 0.00 C ATOM 42 CE LYS A 3 3.598 9.468 9.298 1.00 0.00 C ATOM 43 NZ LYS A 3 2.833 9.852 8.079 1.00 0.00 N ATOM 0 HA LYS A 3 -0.953 6.480 8.693 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.012 7.607 7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.508 8.384 9.279 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.361 6.433 10.102 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.041 7.085 8.625 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.938 9.057 10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.417 8.231 11.043 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.865 10.365 9.857 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.531 8.986 9.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.315 10.640 7.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.776 9.038 7.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.873 10.147 8.350 1.00 0.00 H new ATOM 57 N VAL A 4 0.491 3.914 9.338 1.00 0.00 N ATOM 58 CA VAL A 4 0.960 2.630 8.832 1.00 0.00 C ATOM 59 C VAL A 4 0.259 2.345 7.511 1.00 0.00 C ATOM 60 O VAL A 4 0.721 1.553 6.690 1.00 0.00 O ATOM 61 CB VAL A 4 0.683 1.482 9.822 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.397 0.213 9.384 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.102 1.879 11.230 1.00 0.00 C ATOM 0 H VAL A 4 0.101 3.888 10.280 1.00 0.00 H new ATOM 0 HA VAL A 4 2.040 2.688 8.695 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.389 1.283 9.828 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.189 -0.586 10.096 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.044 -0.081 8.396 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.471 0.394 9.346 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.899 1.056 11.916 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.168 2.107 11.242 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.540 2.759 11.543 1.00 0.00 H new ATOM 73 N SER A 5 -0.856 3.048 7.321 1.00 0.00 N ATOM 74 CA SER A 5 -1.662 2.964 6.118 1.00 0.00 C ATOM 75 C SER A 5 -0.787 2.927 4.877 1.00 0.00 C ATOM 76 O SER A 5 -1.132 2.307 3.873 1.00 0.00 O ATOM 77 CB SER A 5 -2.586 4.179 6.067 1.00 0.00 C ATOM 78 OG SER A 5 -3.643 3.988 5.143 1.00 0.00 O ATOM 0 H SER A 5 -1.225 3.700 8.013 1.00 0.00 H new ATOM 0 HA SER A 5 -2.246 2.044 6.141 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.998 4.367 7.059 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.012 5.063 5.788 1.00 0.00 H new ATOM 0 HG SER A 5 -4.218 4.782 5.134 1.00 0.00 H new ATOM 84 N LYS A 6 0.348 3.595 4.966 1.00 0.00 N ATOM 85 CA LYS A 6 1.297 3.648 3.864 1.00 0.00 C ATOM 86 C LYS A 6 1.766 2.246 3.507 1.00 0.00 C ATOM 87 O LYS A 6 1.766 1.861 2.337 1.00 0.00 O ATOM 88 CB LYS A 6 2.495 4.528 4.227 1.00 0.00 C ATOM 89 CG LYS A 6 3.172 5.161 3.023 1.00 0.00 C ATOM 90 CD LYS A 6 4.125 6.270 3.438 1.00 0.00 C ATOM 91 CE LYS A 6 5.361 6.306 2.553 1.00 0.00 C ATOM 92 NZ LYS A 6 6.606 6.496 3.346 1.00 0.00 N ATOM 0 H LYS A 6 0.639 4.113 5.795 1.00 0.00 H new ATOM 0 HA LYS A 6 0.797 4.084 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.164 5.316 4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.225 3.928 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.719 4.398 2.469 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.416 5.563 2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.612 7.230 3.386 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.424 6.124 4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.429 5.377 1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.265 7.115 1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.426 6.515 2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.552 7.395 3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.711 5.711 4.020 1.00 0.00 H new ATOM 106 N ARG A 7 2.146 1.476 4.522 1.00 0.00 N ATOM 107 CA ARG A 7 2.591 0.109 4.300 1.00 0.00 C ATOM 108 C ARG A 7 1.460 -0.703 3.687 1.00 0.00 C ATOM 109 O ARG A 7 1.671 -1.482 2.757 1.00 0.00 O ATOM 110 CB ARG A 7 3.052 -0.531 5.610 1.00 0.00 C ATOM 111 CG ARG A 7 4.561 -0.678 5.716 1.00 0.00 C ATOM 112 CD ARG A 7 4.955 -1.538 6.906 1.00 0.00 C ATOM 113 NE ARG A 7 6.228 -1.119 7.487 1.00 0.00 N ATOM 114 CZ ARG A 7 6.965 -1.884 8.289 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.560 -3.107 8.607 1.00 0.00 N ATOM 116 NH2 ARG A 7 8.110 -1.424 8.775 1.00 0.00 N ATOM 0 H ARG A 7 2.154 1.774 5.497 1.00 0.00 H new ATOM 0 HA ARG A 7 3.438 0.123 3.614 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.694 0.072 6.445 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.592 -1.514 5.706 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.949 -1.123 4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.018 0.307 5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.175 -1.485 7.666 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.025 -2.580 6.593 1.00 0.00 H new ATOM 0 HE ARG A 7 6.573 -0.185 7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.680 -3.465 8.236 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.129 -3.689 9.222 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.425 -0.484 8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.675 -2.010 9.390 1.00 0.00 H new ATOM 130 N LEU A 8 0.253 -0.493 4.201 1.00 0.00 N ATOM 131 CA LEU A 8 -0.918 -1.183 3.687 1.00 0.00 C ATOM 132 C LEU A 8 -1.174 -0.745 2.254 1.00 0.00 C ATOM 133 O LEU A 8 -1.452 -1.566 1.380 1.00 0.00 O ATOM 134 CB LEU A 8 -2.142 -0.891 4.558 1.00 0.00 C ATOM 135 CG LEU A 8 -2.474 -1.971 5.589 1.00 0.00 C ATOM 136 CD1 LEU A 8 -1.427 -1.996 6.692 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.860 -1.742 6.172 1.00 0.00 C ATOM 0 H LEU A 8 0.063 0.148 4.971 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.735 -2.257 3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.981 0.052 5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.006 -0.752 3.909 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.467 -2.939 5.088 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.680 -2.770 7.416 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.449 -2.208 6.260 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.401 -1.027 7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.080 -2.519 6.904 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.894 -0.767 6.658 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.601 -1.776 5.373 1.00 0.00 H new ATOM 149 N GLU A 9 -1.056 0.560 2.016 1.00 0.00 N ATOM 150 CA GLU A 9 -1.253 1.105 0.683 1.00 0.00 C ATOM 151 C GLU A 9 -0.208 0.543 -0.273 1.00 0.00 C ATOM 152 O GLU A 9 -0.446 0.436 -1.476 1.00 0.00 O ATOM 153 CB GLU A 9 -1.173 2.633 0.711 1.00 0.00 C ATOM 154 CG GLU A 9 -2.428 3.298 1.252 1.00 0.00 C ATOM 155 CD GLU A 9 -2.860 4.491 0.422 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.603 4.488 -0.801 1.00 0.00 O ATOM 157 OE2 GLU A 9 -3.454 5.429 0.994 1.00 0.00 O ATOM 0 H GLU A 9 -0.826 1.253 2.728 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.244 0.816 0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.321 2.933 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.985 2.997 -0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.237 2.568 1.282 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.251 3.619 2.278 1.00 0.00 H new ATOM 164 N LYS A 10 0.950 0.171 0.273 1.00 0.00 N ATOM 165 CA LYS A 10 2.022 -0.394 -0.534 1.00 0.00 C ATOM 166 C LYS A 10 1.638 -1.787 -1.019 1.00 0.00 C ATOM 167 O LYS A 10 1.920 -2.161 -2.157 1.00 0.00 O ATOM 168 CB LYS A 10 3.321 -0.459 0.272 1.00 0.00 C ATOM 169 CG LYS A 10 4.573 -0.466 -0.591 1.00 0.00 C ATOM 170 CD LYS A 10 4.981 -1.880 -0.969 1.00 0.00 C ATOM 171 CE LYS A 10 6.488 -2.001 -1.128 1.00 0.00 C ATOM 172 NZ LYS A 10 7.019 -1.042 -2.137 1.00 0.00 N ATOM 0 H LYS A 10 1.165 0.252 1.267 1.00 0.00 H new ATOM 0 HA LYS A 10 2.180 0.250 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.362 0.394 0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.311 -1.357 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.396 0.117 -1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.389 0.018 -0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.638 -2.576 -0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.492 -2.164 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.970 -1.821 -0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.741 -3.019 -1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.027 -1.235 -2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.494 -1.150 -3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.906 -0.070 -1.785 1.00 0.00 H new ATOM 186 N LEU A 11 0.984 -2.546 -0.145 1.00 0.00 N ATOM 187 CA LEU A 11 0.548 -3.896 -0.480 1.00 0.00 C ATOM 188 C LEU A 11 -0.589 -3.858 -1.495 1.00 0.00 C ATOM 189 O LEU A 11 -0.649 -4.685 -2.405 1.00 0.00 O ATOM 190 CB LEU A 11 0.099 -4.638 0.780 1.00 0.00 C ATOM 191 CG LEU A 11 0.099 -6.164 0.668 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.409 -6.736 1.188 1.00 0.00 C ATOM 193 CD2 LEU A 11 -1.081 -6.755 1.425 1.00 0.00 C ATOM 0 H LEU A 11 0.745 -2.248 0.801 1.00 0.00 H new ATOM 0 HA LEU A 11 1.391 -4.427 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.751 -4.350 1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.907 -4.308 1.038 1.00 0.00 H new ATOM 0 HG LEU A 11 0.000 -6.432 -0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.392 -7.822 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.238 -6.338 0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.538 -6.458 2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.064 -7.841 1.334 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.014 -6.478 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.011 -6.370 1.007 1.00 0.00 H new