USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, 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 1 ILE N :NH3+ -177:sc= -0.526 (180deg=-0.562) USER MOD Single : A 4 ASN : amide:sc= -0.283 K(o=-0.28,f=-2!) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0905) USER MOD Single : A 8 SER OG : rot -48:sc= 0.7 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.751 6.807 -2.135 1.00 0.00 N ATOM 2 CA ILE A 1 3.184 5.636 -2.863 1.00 0.00 C ATOM 3 C ILE A 1 2.326 4.815 -1.888 1.00 0.00 C ATOM 4 O ILE A 1 1.576 3.935 -2.272 1.00 0.00 O ATOM 5 CB ILE A 1 4.334 4.778 -3.406 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.778 3.709 -4.351 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.070 4.101 -2.245 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.918 2.850 -4.898 1.00 0.00 C ATOM 0 H1 ILE A 1 4.293 7.398 -2.797 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.978 7.367 -1.723 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.379 6.473 -1.376 1.00 0.00 H new ATOM 0 HA ILE A 1 2.565 5.970 -3.696 1.00 0.00 H new ATOM 0 HB ILE A 1 5.030 5.417 -3.950 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.061 3.082 -3.822 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.242 4.182 -5.173 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.886 3.493 -2.636 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.473 4.862 -1.577 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.376 3.466 -1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.513 2.092 -5.569 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.619 3.481 -5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.436 2.363 -4.071 1.00 0.00 H new ATOM 22 N ARG A 2 2.445 5.104 -0.620 1.00 0.00 N ATOM 23 CA ARG A 2 1.666 4.360 0.411 1.00 0.00 C ATOM 24 C ARG A 2 0.195 4.252 0.006 1.00 0.00 C ATOM 25 O ARG A 2 -0.490 3.323 0.381 1.00 0.00 O ATOM 26 CB ARG A 2 1.768 5.106 1.745 1.00 0.00 C ATOM 27 CG ARG A 2 1.203 4.238 2.873 1.00 0.00 C ATOM 28 CD ARG A 2 1.571 4.851 4.228 1.00 0.00 C ATOM 29 NE ARG A 2 1.499 6.338 4.142 1.00 0.00 N ATOM 30 CZ ARG A 2 1.456 7.057 5.231 1.00 0.00 C ATOM 31 NH1 ARG A 2 1.463 6.475 6.401 1.00 0.00 N ATOM 32 NH2 ARG A 2 1.407 8.358 5.153 1.00 0.00 N ATOM 0 H ARG A 2 3.056 5.832 -0.251 1.00 0.00 H new ATOM 0 HA ARG A 2 2.076 3.354 0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.808 5.356 1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.220 6.046 1.689 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.120 4.162 2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.601 3.226 2.801 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.891 4.488 4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.575 4.542 4.517 1.00 0.00 H new ATOM 0 HE ARG A 2 1.483 6.795 3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.502 5.458 6.464 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.429 7.038 7.251 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.402 8.814 4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.373 8.919 6.004 1.00 0.00 H new ATOM 46 N GLU A 3 -0.302 5.190 -0.752 1.00 0.00 N ATOM 47 CA GLU A 3 -1.736 5.121 -1.159 1.00 0.00 C ATOM 48 C GLU A 3 -1.913 4.023 -2.213 1.00 0.00 C ATOM 49 O GLU A 3 -2.945 3.384 -2.285 1.00 0.00 O ATOM 50 CB GLU A 3 -2.191 6.475 -1.715 1.00 0.00 C ATOM 51 CG GLU A 3 -3.719 6.517 -1.798 1.00 0.00 C ATOM 52 CD GLU A 3 -4.154 7.724 -2.631 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.394 8.132 -3.495 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.243 8.223 -2.392 1.00 0.00 O ATOM 0 H GLU A 3 0.216 5.995 -1.105 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.349 4.883 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.831 7.280 -1.075 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.760 6.636 -2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.094 5.598 -2.248 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.146 6.580 -0.797 1.00 0.00 H new ATOM 61 N ASN A 4 -0.915 3.771 -3.012 1.00 0.00 N ATOM 62 CA ASN A 4 -1.045 2.688 -4.027 1.00 0.00 C ATOM 63 C ASN A 4 -1.087 1.346 -3.296 1.00 0.00 C ATOM 64 O ASN A 4 -1.958 0.526 -3.520 1.00 0.00 O ATOM 65 CB ASN A 4 0.153 2.719 -4.981 1.00 0.00 C ATOM 66 CG ASN A 4 -0.166 1.894 -6.229 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.688 0.801 -6.132 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.129 2.372 -7.406 1.00 0.00 N ATOM 0 H ASN A 4 -0.022 4.263 -3.008 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.956 2.830 -4.608 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.382 3.747 -5.261 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.037 2.319 -4.484 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.078 1.828 -8.244 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.567 3.289 -7.489 1.00 0.00 H new ATOM 75 N LEU A 5 -0.156 1.121 -2.407 1.00 0.00 N ATOM 76 CA LEU A 5 -0.148 -0.160 -1.650 1.00 0.00 C ATOM 77 C LEU A 5 -1.398 -0.223 -0.775 1.00 0.00 C ATOM 78 O LEU A 5 -2.033 -1.252 -0.652 1.00 0.00 O ATOM 79 CB LEU A 5 1.095 -0.233 -0.759 1.00 0.00 C ATOM 80 CG LEU A 5 2.363 -0.292 -1.622 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.590 -0.249 -0.705 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.383 -1.592 -2.453 1.00 0.00 C ATOM 0 H LEU A 5 0.597 1.769 -2.174 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.135 -0.996 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.133 0.637 -0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.041 -1.113 -0.118 1.00 0.00 H new ATOM 0 HG LEU A 5 2.377 0.558 -2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.497 -0.290 -1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.580 0.675 -0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.567 -1.101 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.287 -1.622 -3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.367 -2.452 -1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.508 -1.622 -3.103 1.00 0.00 H new ATOM 94 N LYS A 6 -1.766 0.874 -0.170 1.00 0.00 N ATOM 95 CA LYS A 6 -2.982 0.878 0.686 1.00 0.00 C ATOM 96 C LYS A 6 -4.151 0.317 -0.122 1.00 0.00 C ATOM 97 O LYS A 6 -5.008 -0.372 0.393 1.00 0.00 O ATOM 98 CB LYS A 6 -3.303 2.313 1.107 1.00 0.00 C ATOM 99 CG LYS A 6 -4.459 2.311 2.106 1.00 0.00 C ATOM 100 CD LYS A 6 -4.716 3.741 2.577 1.00 0.00 C ATOM 101 CE LYS A 6 -6.022 3.792 3.368 1.00 0.00 C ATOM 102 NZ LYS A 6 -5.856 3.054 4.652 1.00 0.00 N ATOM 0 H LYS A 6 -1.276 1.766 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.813 0.269 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.424 2.776 1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.566 2.908 0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.356 1.901 1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.220 1.672 2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.889 4.084 3.198 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.771 4.413 1.720 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.300 4.827 3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.830 3.351 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.687 3.216 5.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.762 2.037 4.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.003 3.394 5.140 1.00 0.00 H new ATOM 116 N ASP A 7 -4.184 0.611 -1.394 1.00 0.00 N ATOM 117 CA ASP A 7 -5.287 0.101 -2.252 1.00 0.00 C ATOM 118 C ASP A 7 -5.129 -1.405 -2.434 1.00 0.00 C ATOM 119 O ASP A 7 -6.087 -2.149 -2.355 1.00 0.00 O ATOM 120 CB ASP A 7 -5.243 0.795 -3.615 1.00 0.00 C ATOM 121 CG ASP A 7 -5.531 2.286 -3.437 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.205 2.628 -2.478 1.00 0.00 O ATOM 123 OD2 ASP A 7 -5.075 3.061 -4.262 1.00 0.00 O ATOM 0 H ASP A 7 -3.491 1.184 -1.875 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.245 0.311 -1.777 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.265 0.655 -4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.977 0.349 -4.286 1.00 0.00 H new ATOM 128 N SER A 8 -3.933 -1.870 -2.667 1.00 0.00 N ATOM 129 CA SER A 8 -3.736 -3.335 -2.838 1.00 0.00 C ATOM 130 C SER A 8 -4.298 -4.062 -1.616 1.00 0.00 C ATOM 131 O SER A 8 -4.824 -5.152 -1.719 1.00 0.00 O ATOM 132 CB SER A 8 -2.244 -3.642 -2.970 1.00 0.00 C ATOM 133 OG SER A 8 -1.580 -3.292 -1.763 1.00 0.00 O ATOM 0 H SER A 8 -3.089 -1.303 -2.746 1.00 0.00 H new ATOM 0 HA SER A 8 -4.253 -3.670 -3.737 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.097 -4.701 -3.185 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.820 -3.085 -3.806 1.00 0.00 H new ATOM 0 HG SER A 8 -1.850 -2.390 -1.491 1.00 0.00 H new ATOM 139 N GLY A 9 -4.193 -3.467 -0.460 1.00 0.00 N ATOM 140 CA GLY A 9 -4.729 -4.130 0.764 1.00 0.00 C ATOM 141 C GLY A 9 -3.731 -5.173 1.269 1.00 0.00 C ATOM 142 O GLY A 9 -3.920 -5.770 2.311 1.00 0.00 O ATOM 0 H GLY A 9 -3.762 -2.555 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.915 -3.387 1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.684 -4.605 0.542 1.00 0.00 H new ATOM 146 N LEU A 10 -2.658 -5.390 0.552 1.00 0.00 N ATOM 147 CA LEU A 10 -1.641 -6.384 1.011 1.00 0.00 C ATOM 148 C LEU A 10 -0.657 -5.680 1.946 1.00 0.00 C ATOM 149 O LEU A 10 0.399 -6.192 2.259 1.00 0.00 O ATOM 150 CB LEU A 10 -0.881 -6.945 -0.194 1.00 0.00 C ATOM 151 CG LEU A 10 -1.869 -7.359 -1.287 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.091 -7.868 -2.502 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.785 -8.471 -0.761 1.00 0.00 C ATOM 0 H LEU A 10 -2.442 -4.923 -0.329 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.137 -7.203 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.191 -6.195 -0.581 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.282 -7.803 0.110 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.476 -6.500 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.790 -8.164 -3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.442 -7.076 -2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.485 -8.727 -2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.487 -8.764 -1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.183 -9.333 -0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.337 -8.108 0.106 1.00 0.00 H new ATOM 165 N PHE A 11 -0.995 -4.495 2.380 1.00 0.00 N ATOM 166 CA PHE A 11 -0.091 -3.725 3.283 1.00 0.00 C ATOM 167 C PHE A 11 -0.930 -3.011 4.346 1.00 0.00 C ATOM 168 O PHE A 11 -0.470 -2.918 5.471 1.00 0.00 O ATOM 169 CB PHE A 11 0.667 -2.688 2.451 1.00 0.00 C ATOM 170 CG PHE A 11 1.766 -3.366 1.668 1.00 0.00 C ATOM 171 CD1 PHE A 11 3.033 -3.533 2.240 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.517 -3.829 0.371 1.00 0.00 C ATOM 173 CE1 PHE A 11 4.052 -4.161 1.513 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.535 -4.457 -0.357 1.00 0.00 C ATOM 175 CZ PHE A 11 3.803 -4.623 0.214 1.00 0.00 C ATOM 176 OXT PHE A 11 -2.020 -2.576 4.016 1.00 0.00 O ATOM 0 H PHE A 11 -1.868 -4.023 2.145 1.00 0.00 H new ATOM 0 HA PHE A 11 0.615 -4.398 3.770 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.018 -2.182 1.771 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.090 -1.924 3.103 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.224 -3.178 3.242 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.539 -3.702 -0.069 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.030 -4.289 1.954 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.342 -4.813 -1.358 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.589 -5.107 -0.347 1.00 0.00 H new TER 186 PHE A 11