USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 5 LYS NZ :NH3+ 175:sc= -2.18 (180deg=-2.28) USER MOD Single : A 8 GLN :FLIP amide:sc= -0.395 F(o=-2.6!,f=-0.4) USER MOD Single : A 12 LYS NZ :NH3+ 151:sc= -0.103 (180deg=-0.715) USER MOD ----------------------------------------------------------------- ATOM 27 N LEU A 2 8.786 1.467 -0.166 1.00 0.00 N ATOM 28 CA LEU A 2 7.901 2.615 -0.315 1.00 0.00 C ATOM 29 C LEU A 2 6.562 2.193 -0.881 1.00 0.00 C ATOM 30 O LEU A 2 5.573 2.915 -0.763 1.00 0.00 O ATOM 31 CB LEU A 2 8.572 3.689 -1.189 1.00 0.00 C ATOM 32 CG LEU A 2 8.489 3.373 -2.680 1.00 0.00 C ATOM 33 CD1 LEU A 2 9.017 1.960 -2.942 1.00 0.00 C ATOM 34 CD2 LEU A 2 7.044 3.522 -3.160 1.00 0.00 C ATOM 0 HA LEU A 2 7.715 3.047 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.100 4.653 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.619 3.785 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 2 9.108 4.075 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.955 1.740 -4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.055 1.894 -2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.417 1.239 -2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.989 3.296 -4.225 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.405 2.832 -2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.707 4.544 -2.989 1.00 0.00 H new ATOM 46 N PHE A 3 6.534 1.026 -1.502 1.00 0.00 N ATOM 47 CA PHE A 3 5.309 0.525 -2.092 1.00 0.00 C ATOM 48 C PHE A 3 4.477 -0.230 -1.067 1.00 0.00 C ATOM 49 O PHE A 3 3.249 -0.252 -1.152 1.00 0.00 O ATOM 50 CB PHE A 3 5.640 -0.363 -3.285 1.00 0.00 C ATOM 51 CG PHE A 3 6.153 0.507 -4.411 1.00 0.00 C ATOM 52 CD1 PHE A 3 5.314 1.470 -4.991 1.00 0.00 C ATOM 53 CD2 PHE A 3 7.460 0.344 -4.885 1.00 0.00 C ATOM 54 CE1 PHE A 3 5.785 2.267 -6.040 1.00 0.00 C ATOM 55 CE2 PHE A 3 7.927 1.138 -5.940 1.00 0.00 C ATOM 56 CZ PHE A 3 7.088 2.099 -6.518 1.00 0.00 C ATOM 0 H PHE A 3 7.342 0.412 -1.609 1.00 0.00 H new ATOM 0 HA PHE A 3 4.714 1.371 -2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.390 -1.103 -3.008 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.754 -0.911 -3.605 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.305 1.596 -4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.109 -0.394 -4.437 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.141 3.013 -6.481 1.00 0.00 H new ATOM 0 HE2 PHE A 3 8.934 1.009 -6.308 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.447 2.710 -7.333 1.00 0.00 H new ATOM 66 N ASP A 4 5.138 -0.832 -0.083 1.00 0.00 N ATOM 67 CA ASP A 4 4.419 -1.552 0.952 1.00 0.00 C ATOM 68 C ASP A 4 3.293 -0.668 1.469 1.00 0.00 C ATOM 69 O ASP A 4 2.307 -1.147 2.029 1.00 0.00 O ATOM 70 CB ASP A 4 5.366 -1.915 2.095 1.00 0.00 C ATOM 71 CG ASP A 4 6.277 -3.063 1.674 1.00 0.00 C ATOM 72 OD1 ASP A 4 6.398 -3.292 0.482 1.00 0.00 O ATOM 73 OD2 ASP A 4 6.841 -3.698 2.551 1.00 0.00 O ATOM 0 H ASP A 4 6.153 -0.834 0.016 1.00 0.00 H new ATOM 0 HA ASP A 4 4.007 -2.474 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.965 -1.047 2.371 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.792 -2.200 2.977 1.00 0.00 H new ATOM 78 N LYS A 5 3.458 0.635 1.255 1.00 0.00 N ATOM 79 CA LYS A 5 2.467 1.614 1.673 1.00 0.00 C ATOM 80 C LYS A 5 1.419 1.794 0.576 1.00 0.00 C ATOM 81 O LYS A 5 0.253 2.075 0.856 1.00 0.00 O ATOM 82 CB LYS A 5 3.157 2.952 1.972 1.00 0.00 C ATOM 83 CG LYS A 5 2.117 4.079 2.016 1.00 0.00 C ATOM 84 CD LYS A 5 2.668 5.270 2.815 1.00 0.00 C ATOM 85 CE LYS A 5 2.237 5.156 4.280 1.00 0.00 C ATOM 86 NZ LYS A 5 2.397 3.748 4.742 1.00 0.00 N ATOM 0 H LYS A 5 4.274 1.035 0.792 1.00 0.00 H new ATOM 0 HA LYS A 5 1.971 1.261 2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.684 2.894 2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.904 3.165 1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.867 4.394 1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.196 3.718 2.474 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.756 5.293 2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.302 6.205 2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.838 5.823 4.899 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.199 5.469 4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.185 3.690 5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.743 3.134 4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.375 3.437 4.574 1.00 0.00 H new ATOM 100 N ILE A 6 1.844 1.620 -0.675 1.00 0.00 N ATOM 101 CA ILE A 6 0.936 1.755 -1.809 1.00 0.00 C ATOM 102 C ILE A 6 0.016 0.540 -1.887 1.00 0.00 C ATOM 103 O ILE A 6 -1.026 0.583 -2.539 1.00 0.00 O ATOM 104 CB ILE A 6 1.736 1.902 -3.117 1.00 0.00 C ATOM 105 CG1 ILE A 6 2.177 3.362 -3.290 1.00 0.00 C ATOM 106 CG2 ILE A 6 0.863 1.503 -4.310 1.00 0.00 C ATOM 107 CD1 ILE A 6 2.825 3.870 -2.000 1.00 0.00 C ATOM 0 H ILE A 6 2.805 1.387 -0.926 1.00 0.00 H new ATOM 0 HA ILE A 6 0.329 2.649 -1.670 1.00 0.00 H new ATOM 0 HB ILE A 6 2.611 1.253 -3.071 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.883 3.442 -4.117 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.317 3.982 -3.544 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.435 1.610 -5.231 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.545 0.466 -4.198 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.014 2.149 -4.351 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.135 4.907 -2.132 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.106 3.807 -1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.696 3.258 -1.765 1.00 0.00 H new ATOM 119 N ARG A 7 0.408 -0.540 -1.219 1.00 0.00 N ATOM 120 CA ARG A 7 -0.396 -1.760 -1.208 1.00 0.00 C ATOM 121 C ARG A 7 -1.482 -1.676 -0.140 1.00 0.00 C ATOM 122 O ARG A 7 -2.654 -1.938 -0.409 1.00 0.00 O ATOM 123 CB ARG A 7 0.498 -2.973 -0.941 1.00 0.00 C ATOM 124 CG ARG A 7 -0.324 -4.258 -1.097 1.00 0.00 C ATOM 125 CD ARG A 7 0.605 -5.484 -1.079 1.00 0.00 C ATOM 126 NE ARG A 7 0.158 -6.471 -0.089 1.00 0.00 N ATOM 127 CZ ARG A 7 -0.150 -6.140 1.163 1.00 0.00 C ATOM 128 NH1 ARG A 7 0.010 -4.913 1.579 1.00 0.00 N ATOM 129 NH2 ARG A 7 -0.593 -7.050 1.986 1.00 0.00 N ATOM 0 H ARG A 7 1.272 -0.597 -0.681 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.871 -1.869 -2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.338 -2.979 -1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.916 -2.916 0.064 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.053 -4.333 -0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.884 -4.230 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.628 -5.941 -2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.623 -5.169 -0.849 1.00 0.00 H new ATOM 0 HE ARG A 7 0.080 -7.448 -0.371 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.373 -4.202 0.944 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.228 -4.665 2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.703 -8.014 1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.829 -6.798 2.946 1.00 0.00 H new ATOM 143 N GLN A 8 -1.079 -1.314 1.074 1.00 0.00 N ATOM 144 CA GLN A 8 -2.017 -1.203 2.183 1.00 0.00 C ATOM 145 C GLN A 8 -3.238 -0.381 1.780 1.00 0.00 C ATOM 146 O GLN A 8 -4.375 -0.785 2.019 1.00 0.00 O ATOM 147 CB GLN A 8 -1.321 -0.543 3.376 1.00 0.00 C ATOM 148 CG GLN A 8 -0.460 -1.578 4.105 1.00 0.00 C ATOM 149 CD GLN A 8 -1.350 -2.543 4.882 1.00 0.00 C ATOM 150 OE1 GLN A 8 -2.645 -2.382 4.860 1.00 0.00 O flip ATOM 151 NE2 GLN A 8 -0.852 -3.467 5.524 1.00 0.00 N flip ATOM 0 H GLN A 8 -0.112 -1.093 1.313 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.351 -2.203 2.458 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.701 0.286 3.035 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.063 -0.127 4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.147 -2.129 3.387 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.228 -1.076 4.786 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.160 -3.590 5.539 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.452 -4.110 6.041 1.00 0.00 H new ATOM 160 N VAL A 9 -2.995 0.774 1.172 1.00 0.00 N ATOM 161 CA VAL A 9 -4.086 1.641 0.747 1.00 0.00 C ATOM 162 C VAL A 9 -5.106 0.861 -0.073 1.00 0.00 C ATOM 163 O VAL A 9 -6.307 0.937 0.182 1.00 0.00 O ATOM 164 CB VAL A 9 -3.545 2.799 -0.091 1.00 0.00 C ATOM 165 CG1 VAL A 9 -2.793 2.246 -1.298 1.00 0.00 C ATOM 166 CG2 VAL A 9 -4.713 3.662 -0.566 1.00 0.00 C ATOM 0 H VAL A 9 -2.062 1.129 0.964 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.573 2.033 1.640 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.865 3.402 0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.407 3.072 -1.896 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.964 1.626 -0.957 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.470 1.645 -1.904 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.334 4.490 -1.165 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.390 3.058 -1.170 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.250 4.055 0.297 1.00 0.00 H new ATOM 176 N ILE A 10 -4.625 0.109 -1.060 1.00 0.00 N ATOM 177 CA ILE A 10 -5.518 -0.681 -1.902 1.00 0.00 C ATOM 178 C ILE A 10 -6.539 -1.398 -1.036 1.00 0.00 C ATOM 179 O ILE A 10 -7.682 -1.604 -1.443 1.00 0.00 O ATOM 180 CB ILE A 10 -4.719 -1.708 -2.710 1.00 0.00 C ATOM 181 CG1 ILE A 10 -3.620 -1.000 -3.513 1.00 0.00 C ATOM 182 CG2 ILE A 10 -5.649 -2.463 -3.664 1.00 0.00 C ATOM 183 CD1 ILE A 10 -4.233 0.049 -4.447 1.00 0.00 C ATOM 0 H ILE A 10 -3.635 0.030 -1.294 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.032 -0.011 -2.592 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.260 -2.418 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.914 -0.523 -2.833 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.058 -1.730 -4.095 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.072 -3.191 -4.234 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.418 -2.979 -3.090 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.120 -1.757 -4.348 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.441 0.543 -5.010 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.921 -0.437 -5.139 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.774 0.789 -3.858 1.00 0.00 H new ATOM 195 N ARG A 11 -6.123 -1.756 0.170 1.00 0.00 N ATOM 196 CA ARG A 11 -7.020 -2.428 1.096 1.00 0.00 C ATOM 197 C ARG A 11 -8.246 -1.554 1.288 1.00 0.00 C ATOM 198 O ARG A 11 -9.370 -2.041 1.401 1.00 0.00 O ATOM 199 CB ARG A 11 -6.323 -2.666 2.439 1.00 0.00 C ATOM 200 CG ARG A 11 -7.055 -3.766 3.211 1.00 0.00 C ATOM 201 CD ARG A 11 -6.311 -4.064 4.516 1.00 0.00 C ATOM 202 NE ARG A 11 -6.679 -3.094 5.541 1.00 0.00 N ATOM 203 CZ ARG A 11 -6.417 -3.317 6.824 1.00 0.00 C ATOM 204 NH1 ARG A 11 -5.816 -4.419 7.185 1.00 0.00 N ATOM 205 NH2 ARG A 11 -6.760 -2.436 7.724 1.00 0.00 N ATOM 0 H ARG A 11 -5.181 -1.595 0.527 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.311 -3.398 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.284 -2.953 2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.311 -1.745 3.022 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.077 -3.454 3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.119 -4.669 2.604 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.550 -5.072 4.857 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.235 -4.032 4.345 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.146 -2.229 5.268 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.548 -5.108 6.482 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.614 -4.591 8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.230 -1.575 7.442 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.558 -2.608 8.709 1.00 0.00 H new ATOM 219 N LYS A 12 -8.006 -0.249 1.282 1.00 0.00 N ATOM 220 CA LYS A 12 -9.076 0.722 1.410 1.00 0.00 C ATOM 221 C LYS A 12 -9.645 1.002 0.027 1.00 0.00 C ATOM 222 O LYS A 12 -10.830 1.302 -0.122 1.00 0.00 O ATOM 223 CB LYS A 12 -8.541 2.014 2.032 1.00 0.00 C ATOM 224 CG LYS A 12 -9.698 2.983 2.286 1.00 0.00 C ATOM 225 CD LYS A 12 -9.142 4.320 2.781 1.00 0.00 C ATOM 226 CE LYS A 12 -10.285 5.325 2.937 1.00 0.00 C ATOM 227 NZ LYS A 12 -11.389 4.704 3.720 1.00 0.00 N ATOM 0 H LYS A 12 -7.076 0.159 1.189 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.859 0.328 2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.027 1.793 2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.809 2.473 1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.270 3.131 1.370 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.382 2.565 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.632 4.183 3.735 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.403 4.701 2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.928 6.223 3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.649 5.633 1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.905 5.443 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.041 4.215 3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.993 4.020 4.396 1.00 0.00 H new ATOM 241 N PHE A 13 -8.788 0.877 -0.992 1.00 0.00 N ATOM 242 CA PHE A 13 -9.214 1.095 -2.365 1.00 0.00 C ATOM 243 C PHE A 13 -8.115 0.726 -3.353 1.00 0.00 C ATOM 244 O PHE A 13 -7.260 1.546 -3.677 1.00 0.00 O ATOM 245 CB PHE A 13 -9.654 2.543 -2.569 1.00 0.00 C ATOM 246 CG PHE A 13 -8.503 3.523 -2.438 1.00 0.00 C ATOM 247 CD1 PHE A 13 -8.196 4.078 -1.189 1.00 0.00 C ATOM 248 CD2 PHE A 13 -7.774 3.913 -3.572 1.00 0.00 C ATOM 249 CE1 PHE A 13 -7.160 5.012 -1.073 1.00 0.00 C ATOM 250 CE2 PHE A 13 -6.741 4.850 -3.453 1.00 0.00 C ATOM 251 CZ PHE A 13 -6.434 5.399 -2.205 1.00 0.00 C ATOM 0 H PHE A 13 -7.805 0.628 -0.887 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.066 0.443 -2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.105 2.647 -3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.424 2.792 -1.839 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.759 3.785 -0.315 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.010 3.490 -4.537 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.921 5.435 -0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.181 5.149 -4.326 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.637 6.122 -2.114 1.00 0.00 H new