USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 101 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0205 X(o=-0.021,f=-0.32) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.843 7.119 -7.319 1.00 4.12 N ATOM 100 CA LEU A 6 3.178 7.661 -7.087 1.00 12.23 C ATOM 101 C LEU A 6 3.946 7.797 -8.398 1.00 30.25 C ATOM 102 O LEU A 6 4.745 8.717 -8.568 1.00 73.35 O ATOM 103 CB LEU A 6 3.952 6.765 -6.119 1.00 5.22 C ATOM 104 CG LEU A 6 4.263 7.368 -4.748 1.00 42.34 C ATOM 105 CD1 LEU A 6 5.307 8.467 -4.873 1.00 51.32 C ATOM 106 CD2 LEU A 6 2.995 7.906 -4.102 1.00 74.23 C ATOM 0 HA LEU A 6 3.070 8.652 -6.647 1.00 12.23 H new ATOM 0 HB2 LEU A 6 3.382 5.848 -5.969 1.00 5.22 H new ATOM 0 HB3 LEU A 6 4.893 6.482 -6.591 1.00 5.22 H new ATOM 0 HG LEU A 6 4.667 6.582 -4.110 1.00 42.34 H new ATOM 0 HD11 LEU A 6 5.516 8.884 -3.888 1.00 51.32 H new ATOM 0 HD12 LEU A 6 6.223 8.052 -5.293 1.00 51.32 H new ATOM 0 HD13 LEU A 6 4.931 9.253 -5.528 1.00 51.32 H new ATOM 0 HD21 LEU A 6 3.235 8.331 -3.128 1.00 74.23 H new ATOM 0 HD22 LEU A 6 2.562 8.678 -4.738 1.00 74.23 H new ATOM 0 HD23 LEU A 6 2.278 7.095 -3.977 1.00 74.23 H new ATOM 118 N GLY A 7 3.697 6.874 -9.322 1.00 54.21 N ATOM 119 CA GLY A 7 4.371 6.910 -10.607 1.00 30.04 C ATOM 120 C GLY A 7 4.220 8.248 -11.303 1.00 63.34 C ATOM 121 O GLY A 7 5.156 8.733 -11.939 1.00 63.33 O ATOM 0 H GLY A 7 3.041 6.102 -9.204 1.00 54.21 H new ATOM 0 HA2 GLY A 7 5.430 6.695 -10.464 1.00 30.04 H new ATOM 0 HA3 GLY A 7 3.970 6.124 -11.247 1.00 30.04 H new ATOM 125 N ARG A 8 3.039 8.845 -11.186 1.00 31.24 N ATOM 126 CA ARG A 8 2.768 10.133 -11.812 1.00 1.10 C ATOM 127 C ARG A 8 3.395 11.270 -11.010 1.00 62.13 C ATOM 128 O ARG A 8 3.707 12.330 -11.554 1.00 61.52 O ATOM 129 CB ARG A 8 1.260 10.356 -11.939 1.00 31.43 C ATOM 130 CG ARG A 8 0.557 10.540 -10.604 1.00 21.24 C ATOM 131 CD ARG A 8 -0.918 10.860 -10.790 1.00 3.21 C ATOM 132 NE ARG A 8 -1.434 11.704 -9.716 1.00 14.13 N ATOM 133 CZ ARG A 8 -2.714 12.041 -9.597 1.00 2.03 C ATOM 134 NH1 ARG A 8 -3.602 11.608 -10.481 1.00 21.34 N ATOM 135 NH2 ARG A 8 -3.107 12.813 -8.591 1.00 71.34 N ATOM 0 H ARG A 8 2.254 8.457 -10.663 1.00 31.24 H new ATOM 0 HA ARG A 8 3.212 10.125 -12.807 1.00 1.10 H new ATOM 0 HB2 ARG A 8 1.082 11.235 -12.558 1.00 31.43 H new ATOM 0 HB3 ARG A 8 0.818 9.506 -12.459 1.00 31.43 H new ATOM 0 HG2 ARG A 8 0.661 9.633 -10.009 1.00 21.24 H new ATOM 0 HG3 ARG A 8 1.037 11.344 -10.047 1.00 21.24 H new ATOM 0 HD2 ARG A 8 -1.062 11.362 -11.747 1.00 3.21 H new ATOM 0 HD3 ARG A 8 -1.488 9.932 -10.828 1.00 3.21 H new ATOM 0 HE ARG A 8 -0.776 12.054 -9.019 1.00 14.13 H new ATOM 0 HH11 ARG A 8 -3.303 11.015 -11.255 1.00 21.34 H new ATOM 0 HH12 ARG A 8 -4.584 11.868 -10.387 1.00 21.34 H new ATOM 0 HH21 ARG A 8 -2.426 13.148 -7.909 1.00 71.34 H new ATOM 0 HH22 ARG A 8 -4.090 13.071 -8.500 1.00 71.34 H new ATOM 149 N LYS A 9 3.577 11.043 -9.714 1.00 32.42 N ATOM 150 CA LYS A 9 4.167 12.046 -8.836 1.00 1.10 C ATOM 151 C LYS A 9 5.688 12.039 -8.948 1.00 3.54 C ATOM 152 O LYS A 9 6.343 13.052 -8.696 1.00 74.11 O ATOM 153 CB LYS A 9 3.750 11.793 -7.385 1.00 64.13 C ATOM 154 CG LYS A 9 4.487 12.661 -6.380 1.00 44.34 C ATOM 155 CD LYS A 9 4.306 14.139 -6.682 1.00 14.55 C ATOM 156 CE LYS A 9 4.963 15.009 -5.621 1.00 14.32 C ATOM 157 NZ LYS A 9 4.031 15.317 -4.501 1.00 13.13 N ATOM 0 H LYS A 9 3.324 10.172 -9.248 1.00 32.42 H new ATOM 0 HA LYS A 9 3.802 13.025 -9.147 1.00 1.10 H new ATOM 0 HB2 LYS A 9 2.679 11.969 -7.288 1.00 64.13 H new ATOM 0 HB3 LYS A 9 3.924 10.744 -7.143 1.00 64.13 H new ATOM 0 HG2 LYS A 9 4.122 12.446 -5.376 1.00 44.34 H new ATOM 0 HG3 LYS A 9 5.548 12.413 -6.393 1.00 44.34 H new ATOM 0 HD2 LYS A 9 4.735 14.367 -7.658 1.00 14.55 H new ATOM 0 HD3 LYS A 9 3.243 14.372 -6.738 1.00 14.55 H new ATOM 0 HE2 LYS A 9 5.845 14.501 -5.230 1.00 14.32 H new ATOM 0 HE3 LYS A 9 5.305 15.939 -6.075 1.00 14.32 H new ATOM 0 HZ1 LYS A 9 4.516 15.912 -3.799 1.00 13.13 H new ATOM 0 HZ2 LYS A 9 3.201 15.824 -4.869 1.00 13.13 H new ATOM 0 HZ3 LYS A 9 3.724 14.431 -4.051 1.00 13.13 H new ATOM 171 N ILE A 10 6.244 10.894 -9.327 1.00 62.11 N ATOM 172 CA ILE A 10 7.688 10.758 -9.474 1.00 71.33 C ATOM 173 C ILE A 10 8.097 10.800 -10.943 1.00 22.44 C ATOM 174 O ILE A 10 8.761 11.736 -11.386 1.00 10.20 O ATOM 175 CB ILE A 10 8.196 9.446 -8.849 1.00 23.55 C ATOM 176 CG1 ILE A 10 7.690 9.311 -7.411 1.00 5.12 C ATOM 177 CG2 ILE A 10 9.716 9.394 -8.888 1.00 3.00 C ATOM 178 CD1 ILE A 10 8.024 7.980 -6.775 1.00 73.40 C ATOM 0 H ILE A 10 5.717 10.047 -9.538 1.00 62.11 H new ATOM 0 HA ILE A 10 8.140 11.600 -8.949 1.00 71.33 H new ATOM 0 HB ILE A 10 7.808 8.610 -9.431 1.00 23.55 H new ATOM 0 HG12 ILE A 10 8.119 10.111 -6.807 1.00 5.12 H new ATOM 0 HG13 ILE A 10 6.609 9.448 -7.401 1.00 5.12 H new ATOM 0 HG21 ILE A 10 10.060 8.460 -8.442 1.00 3.00 H new ATOM 0 HG22 ILE A 10 10.056 9.449 -9.922 1.00 3.00 H new ATOM 0 HG23 ILE A 10 10.123 10.235 -8.327 1.00 3.00 H new ATOM 0 HD11 ILE A 10 7.635 7.955 -5.757 1.00 73.40 H new ATOM 0 HD12 ILE A 10 7.572 7.176 -7.356 1.00 73.40 H new ATOM 0 HD13 ILE A 10 9.106 7.849 -6.753 1.00 73.40 H new ATOM 190 N ALA A 11 7.695 9.779 -11.693 1.00 32.03 N ATOM 191 CA ALA A 11 8.016 9.701 -13.112 1.00 61.13 C ATOM 192 C ALA A 11 7.262 8.558 -13.784 1.00 12.31 C ATOM 193 O ALA A 11 7.450 7.391 -13.441 1.00 63.43 O ATOM 194 CB ALA A 11 9.516 9.531 -13.305 1.00 52.44 C ATOM 0 H ALA A 11 7.146 8.995 -11.341 1.00 32.03 H new ATOM 0 HA ALA A 11 7.703 10.634 -13.582 1.00 61.13 H new ATOM 0 HB1 ALA A 11 9.742 9.474 -14.370 1.00 52.44 H new ATOM 0 HB2 ALA A 11 10.038 10.383 -12.868 1.00 52.44 H new ATOM 0 HB3 ALA A 11 9.844 8.614 -12.815 1.00 52.44 H new ATOM 200 N HIS A 12 6.406 8.902 -14.742 1.00 4.15 N ATOM 201 CA HIS A 12 5.623 7.904 -15.461 1.00 41.23 C ATOM 202 C HIS A 12 6.524 6.808 -16.023 1.00 12.04 C ATOM 203 O HIS A 12 7.225 7.013 -17.012 1.00 51.14 O ATOM 204 CB HIS A 12 4.836 8.563 -16.594 1.00 53.22 C ATOM 205 CG HIS A 12 3.595 7.815 -16.975 1.00 42.43 C ATOM 206 ND1 HIS A 12 3.590 6.469 -17.274 1.00 11.21 N ATOM 207 CD2 HIS A 12 2.314 8.233 -17.104 1.00 62.01 C ATOM 208 CE1 HIS A 12 2.359 6.091 -17.572 1.00 5.54 C ATOM 209 NE2 HIS A 12 1.566 7.143 -17.476 1.00 10.05 N ATOM 0 H HIS A 12 6.238 9.864 -15.038 1.00 4.15 H new ATOM 0 HA HIS A 12 4.924 7.451 -14.758 1.00 41.23 H new ATOM 0 HB2 HIS A 12 4.563 9.575 -16.295 1.00 53.22 H new ATOM 0 HB3 HIS A 12 5.480 8.652 -17.469 1.00 53.22 H new ATOM 0 HD2 HIS A 12 1.948 9.237 -16.944 1.00 62.01 H new ATOM 0 HE1 HIS A 12 2.054 5.092 -17.847 1.00 5.54 H new ATOM 0 HE2 HIS A 12 0.561 7.145 -17.650 1.00 10.05 H new ATOM 217 N GLY A 13 6.500 5.643 -15.382 1.00 74.12 N ATOM 218 CA GLY A 13 7.319 4.532 -15.831 1.00 53.44 C ATOM 219 C GLY A 13 8.572 4.361 -14.996 1.00 34.23 C ATOM 220 O GLY A 13 9.550 3.765 -15.446 1.00 21.52 O ATOM 0 H GLY A 13 5.928 5.449 -14.560 1.00 74.12 H new ATOM 0 HA2 GLY A 13 6.733 3.614 -15.793 1.00 53.44 H new ATOM 0 HA3 GLY A 13 7.599 4.689 -16.873 1.00 53.44 H new ATOM 224 N VAL A 14 8.544 4.886 -13.775 1.00 15.10 N ATOM 225 CA VAL A 14 9.686 4.789 -12.874 1.00 71.23 C ATOM 226 C VAL A 14 9.537 3.607 -11.923 1.00 73.43 C ATOM 227 O VAL A 14 10.038 3.632 -10.799 1.00 45.23 O ATOM 228 CB VAL A 14 9.862 6.078 -12.050 1.00 30.33 C ATOM 229 CG1 VAL A 14 8.773 6.189 -10.993 1.00 42.04 C ATOM 230 CG2 VAL A 14 11.242 6.117 -11.411 1.00 20.31 C ATOM 0 H VAL A 14 7.742 5.383 -13.387 1.00 15.10 H new ATOM 0 HA VAL A 14 10.568 4.641 -13.497 1.00 71.23 H new ATOM 0 HB VAL A 14 9.773 6.933 -12.721 1.00 30.33 H new ATOM 0 HG11 VAL A 14 8.914 7.106 -10.421 1.00 42.04 H new ATOM 0 HG12 VAL A 14 7.797 6.210 -11.477 1.00 42.04 H new ATOM 0 HG13 VAL A 14 8.828 5.331 -10.323 1.00 42.04 H new ATOM 0 HG21 VAL A 14 11.349 7.035 -10.833 1.00 20.31 H new ATOM 0 HG22 VAL A 14 11.363 5.257 -10.753 1.00 20.31 H new ATOM 0 HG23 VAL A 14 12.004 6.088 -12.189 1.00 20.31 H new ATOM 240 N LYS A 15 8.844 2.570 -12.382 1.00 33.45 N ATOM 241 CA LYS A 15 8.629 1.375 -11.573 1.00 52.24 C ATOM 242 C LYS A 15 9.947 0.856 -11.008 1.00 41.04 C ATOM 243 O LYS A 15 9.980 0.254 -9.935 1.00 65.21 O ATOM 244 CB LYS A 15 7.955 0.284 -12.408 1.00 54.13 C ATOM 245 CG LYS A 15 8.790 -0.183 -13.588 1.00 10.32 C ATOM 246 CD LYS A 15 8.142 -1.359 -14.299 1.00 41.44 C ATOM 247 CE LYS A 15 8.638 -1.485 -15.732 1.00 31.23 C ATOM 248 NZ LYS A 15 8.002 -2.631 -16.439 1.00 44.05 N ATOM 0 H LYS A 15 8.422 2.533 -13.310 1.00 33.45 H new ATOM 0 HA LYS A 15 7.978 1.642 -10.741 1.00 52.24 H new ATOM 0 HB2 LYS A 15 7.738 -0.570 -11.767 1.00 54.13 H new ATOM 0 HB3 LYS A 15 6.999 0.658 -12.775 1.00 54.13 H new ATOM 0 HG2 LYS A 15 8.922 0.640 -14.290 1.00 10.32 H new ATOM 0 HG3 LYS A 15 9.783 -0.468 -13.242 1.00 10.32 H new ATOM 0 HD2 LYS A 15 8.359 -2.279 -13.755 1.00 41.44 H new ATOM 0 HD3 LYS A 15 7.059 -1.235 -14.297 1.00 41.44 H new ATOM 0 HE2 LYS A 15 8.427 -0.562 -16.272 1.00 31.23 H new ATOM 0 HE3 LYS A 15 9.720 -1.613 -15.732 1.00 31.23 H new ATOM 0 HZ1 LYS A 15 8.366 -2.684 -17.412 1.00 44.05 H new ATOM 0 HZ2 LYS A 15 8.225 -3.515 -15.938 1.00 44.05 H new ATOM 0 HZ3 LYS A 15 6.971 -2.496 -16.462 1.00 44.05 H new ATOM 262 N LYS A 16 11.032 1.094 -11.737 1.00 44.20 N ATOM 263 CA LYS A 16 12.354 0.654 -11.308 1.00 25.40 C ATOM 264 C LYS A 16 12.908 1.571 -10.223 1.00 1.24 C ATOM 265 O LYS A 16 12.191 2.416 -9.685 1.00 22.41 O ATOM 266 CB LYS A 16 13.314 0.618 -12.499 1.00 44.23 C ATOM 267 CG LYS A 16 12.734 -0.059 -13.728 1.00 73.34 C ATOM 268 CD LYS A 16 13.827 -0.556 -14.660 1.00 34.10 C ATOM 269 CE LYS A 16 14.439 -1.855 -14.158 1.00 74.04 C ATOM 270 NZ LYS A 16 15.059 -2.639 -15.263 1.00 14.35 N ATOM 0 H LYS A 16 11.022 1.590 -12.628 1.00 44.20 H new ATOM 0 HA LYS A 16 12.258 -0.350 -10.896 1.00 25.40 H new ATOM 0 HB2 LYS A 16 13.598 1.638 -12.757 1.00 44.23 H new ATOM 0 HB3 LYS A 16 14.226 0.098 -12.204 1.00 44.23 H new ATOM 0 HG2 LYS A 16 12.108 -0.897 -13.421 1.00 73.34 H new ATOM 0 HG3 LYS A 16 12.091 0.642 -14.261 1.00 73.34 H new ATOM 0 HD2 LYS A 16 13.415 -0.708 -15.657 1.00 34.10 H new ATOM 0 HD3 LYS A 16 14.604 0.203 -14.749 1.00 34.10 H new ATOM 0 HE2 LYS A 16 15.193 -1.633 -13.402 1.00 74.04 H new ATOM 0 HE3 LYS A 16 13.669 -2.456 -13.674 1.00 74.04 H new ATOM 0 HZ1 LYS A 16 15.465 -3.517 -14.881 1.00 14.35 H new ATOM 0 HZ2 LYS A 16 14.335 -2.873 -15.972 1.00 14.35 H new ATOM 0 HZ3 LYS A 16 15.811 -2.076 -15.709 1.00 14.35 H new