USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 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+ -102:sc= 0.0968 (180deg=-1.14) USER MOD Single : A 4 ASN : amide:sc= -1.65 X(o=-1.6,f=-2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -79:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.642 4.038 -3.487 1.00 0.00 N ATOM 2 CA ILE A 1 3.179 5.169 -2.632 1.00 0.00 C ATOM 3 C ILE A 1 2.319 4.595 -1.491 1.00 0.00 C ATOM 4 O ILE A 1 1.756 3.525 -1.601 1.00 0.00 O ATOM 5 CB ILE A 1 2.381 6.161 -3.516 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.335 7.221 -4.091 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.265 6.847 -2.709 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.600 8.104 -5.104 1.00 0.00 C ATOM 0 H1 ILE A 1 4.632 3.815 -3.261 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.050 3.202 -3.308 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.567 4.307 -4.489 1.00 0.00 H new ATOM 0 HA ILE A 1 4.017 5.708 -2.190 1.00 0.00 H new ATOM 0 HB ILE A 1 1.918 5.602 -4.330 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.735 7.836 -3.285 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.184 6.734 -4.571 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.721 7.537 -3.354 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.578 6.093 -2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.704 7.397 -1.876 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.288 8.850 -5.503 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.222 7.486 -5.919 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.766 8.605 -4.612 1.00 0.00 H new ATOM 22 N ARG A 2 2.236 5.297 -0.392 1.00 0.00 N ATOM 23 CA ARG A 2 1.439 4.798 0.764 1.00 0.00 C ATOM 24 C ARG A 2 -0.014 4.552 0.349 1.00 0.00 C ATOM 25 O ARG A 2 -0.643 3.611 0.791 1.00 0.00 O ATOM 26 CB ARG A 2 1.483 5.833 1.892 1.00 0.00 C ATOM 27 CG ARG A 2 0.810 5.261 3.142 1.00 0.00 C ATOM 28 CD ARG A 2 0.842 6.303 4.262 1.00 0.00 C ATOM 29 NE ARG A 2 0.534 5.647 5.563 1.00 0.00 N ATOM 30 CZ ARG A 2 0.793 6.263 6.683 1.00 0.00 C ATOM 31 NH1 ARG A 2 1.317 7.457 6.663 1.00 0.00 N ATOM 32 NH2 ARG A 2 0.527 5.686 7.822 1.00 0.00 N ATOM 0 H ARG A 2 2.689 6.199 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 2 1.866 3.856 1.108 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.516 6.100 2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.977 6.747 1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.220 4.984 2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.323 4.353 3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.823 6.776 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.117 7.091 4.060 1.00 0.00 H new ATOM 0 HE ARG A 2 0.120 4.715 5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.524 7.908 5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.520 7.940 7.538 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.116 4.752 7.837 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.730 6.168 8.698 1.00 0.00 H new ATOM 46 N GLU A 3 -0.556 5.388 -0.494 1.00 0.00 N ATOM 47 CA GLU A 3 -1.973 5.195 -0.924 1.00 0.00 C ATOM 48 C GLU A 3 -2.041 4.147 -2.041 1.00 0.00 C ATOM 49 O GLU A 3 -3.047 3.484 -2.212 1.00 0.00 O ATOM 50 CB GLU A 3 -2.561 6.522 -1.409 1.00 0.00 C ATOM 51 CG GLU A 3 -3.971 6.292 -1.958 1.00 0.00 C ATOM 52 CD GLU A 3 -4.710 7.630 -2.051 1.00 0.00 C ATOM 53 OE1 GLU A 3 -5.118 8.131 -1.017 1.00 0.00 O ATOM 54 OE2 GLU A 3 -4.854 8.130 -3.155 1.00 0.00 O ATOM 0 H GLU A 3 -0.082 6.194 -0.903 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.557 4.844 -0.073 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.592 7.238 -0.588 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.925 6.952 -2.183 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.918 5.825 -2.942 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.518 5.607 -1.310 1.00 0.00 H new ATOM 61 N ASN A 4 -0.985 3.958 -2.784 1.00 0.00 N ATOM 62 CA ASN A 4 -1.027 2.917 -3.850 1.00 0.00 C ATOM 63 C ASN A 4 -1.045 1.548 -3.166 1.00 0.00 C ATOM 64 O ASN A 4 -1.885 0.711 -3.440 1.00 0.00 O ATOM 65 CB ASN A 4 0.211 3.043 -4.755 1.00 0.00 C ATOM 66 CG ASN A 4 -0.064 4.048 -5.879 1.00 0.00 C ATOM 67 OD1 ASN A 4 -1.178 4.159 -6.353 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.910 4.784 -6.330 1.00 0.00 N ATOM 0 H ASN A 4 -0.107 4.471 -2.702 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.915 3.040 -4.470 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.070 3.367 -4.168 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.463 2.071 -5.178 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.738 5.453 -7.080 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.845 4.692 -5.933 1.00 0.00 H new ATOM 75 N LEU A 5 -0.137 1.323 -2.259 1.00 0.00 N ATOM 76 CA LEU A 5 -0.122 0.020 -1.545 1.00 0.00 C ATOM 77 C LEU A 5 -1.438 -0.129 -0.783 1.00 0.00 C ATOM 78 O LEU A 5 -2.012 -1.197 -0.716 1.00 0.00 O ATOM 79 CB LEU A 5 1.043 -0.019 -0.549 1.00 0.00 C ATOM 80 CG LEU A 5 2.371 0.265 -1.269 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.433 0.645 -0.235 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.836 -0.980 -2.032 1.00 0.00 C ATOM 0 H LEU A 5 0.591 1.982 -1.983 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.002 -0.791 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.883 0.719 0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.085 -0.995 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 5 2.225 1.083 -1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.377 0.847 -0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.112 1.536 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.567 -0.177 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.778 -0.766 -2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.979 -1.803 -1.332 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.083 -1.257 -2.770 1.00 0.00 H new ATOM 94 N LYS A 6 -1.923 0.942 -0.209 1.00 0.00 N ATOM 95 CA LYS A 6 -3.204 0.864 0.543 1.00 0.00 C ATOM 96 C LYS A 6 -4.292 0.303 -0.372 1.00 0.00 C ATOM 97 O LYS A 6 -5.153 -0.443 0.051 1.00 0.00 O ATOM 98 CB LYS A 6 -3.619 2.263 1.017 1.00 0.00 C ATOM 99 CG LYS A 6 -4.690 2.129 2.106 1.00 0.00 C ATOM 100 CD LYS A 6 -5.062 3.517 2.657 1.00 0.00 C ATOM 101 CE LYS A 6 -5.941 4.290 1.658 1.00 0.00 C ATOM 102 NZ LYS A 6 -6.823 5.228 2.410 1.00 0.00 N ATOM 0 H LYS A 6 -1.486 1.863 -0.230 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.072 0.214 1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.754 2.800 1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.005 2.844 0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.576 1.642 1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.322 1.496 2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.592 3.406 3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.155 4.085 2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.316 4.842 0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.543 3.596 1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.420 5.754 1.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.427 4.689 3.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.238 5.896 2.951 1.00 0.00 H new ATOM 116 N ASP A 7 -4.250 0.649 -1.633 1.00 0.00 N ATOM 117 CA ASP A 7 -5.274 0.129 -2.580 1.00 0.00 C ATOM 118 C ASP A 7 -5.064 -1.370 -2.744 1.00 0.00 C ATOM 119 O ASP A 7 -6.004 -2.128 -2.880 1.00 0.00 O ATOM 120 CB ASP A 7 -5.136 0.825 -3.938 1.00 0.00 C ATOM 121 CG ASP A 7 -5.723 2.235 -3.855 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.713 2.798 -2.773 1.00 0.00 O ATOM 123 OD2 ASP A 7 -6.176 2.727 -4.876 1.00 0.00 O ATOM 0 H ASP A 7 -3.551 1.268 -2.045 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.272 0.326 -2.190 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.086 0.874 -4.228 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.652 0.250 -4.707 1.00 0.00 H new ATOM 128 N SER A 8 -3.838 -1.813 -2.715 1.00 0.00 N ATOM 129 CA SER A 8 -3.576 -3.270 -2.850 1.00 0.00 C ATOM 130 C SER A 8 -4.136 -3.992 -1.622 1.00 0.00 C ATOM 131 O SER A 8 -4.638 -5.095 -1.716 1.00 0.00 O ATOM 132 CB SER A 8 -2.068 -3.510 -2.941 1.00 0.00 C ATOM 133 OG SER A 8 -1.489 -3.362 -1.652 1.00 0.00 O ATOM 0 H SER A 8 -3.009 -1.229 -2.604 1.00 0.00 H new ATOM 0 HA SER A 8 -4.056 -3.650 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.870 -4.510 -3.328 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.617 -2.803 -3.638 1.00 0.00 H new ATOM 0 HG SER A 8 -1.386 -2.409 -1.447 1.00 0.00 H new ATOM 139 N GLY A 9 -4.061 -3.378 -0.472 1.00 0.00 N ATOM 140 CA GLY A 9 -4.596 -4.035 0.756 1.00 0.00 C ATOM 141 C GLY A 9 -3.612 -5.095 1.251 1.00 0.00 C ATOM 142 O GLY A 9 -3.822 -5.725 2.269 1.00 0.00 O ATOM 0 H GLY A 9 -3.654 -2.454 -0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.763 -3.290 1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.561 -4.494 0.542 1.00 0.00 H new ATOM 146 N LEU A 10 -2.530 -5.288 0.547 1.00 0.00 N ATOM 147 CA LEU A 10 -1.518 -6.298 0.983 1.00 0.00 C ATOM 148 C LEU A 10 -0.495 -5.606 1.886 1.00 0.00 C ATOM 149 O LEU A 10 0.565 -6.132 2.162 1.00 0.00 O ATOM 150 CB LEU A 10 -0.805 -6.873 -0.247 1.00 0.00 C ATOM 151 CG LEU A 10 -1.833 -7.238 -1.322 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.106 -7.764 -2.561 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.779 -8.317 -0.784 1.00 0.00 C ATOM 0 H LEU A 10 -2.301 -4.790 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.009 -7.107 1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.097 -6.144 -0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.231 -7.756 0.034 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.411 -6.353 -1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.836 -8.025 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.436 -6.994 -2.944 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.527 -8.649 -2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.510 -8.575 -1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.205 -9.204 -0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.296 -7.940 0.098 1.00 0.00 H new ATOM 165 N PHE A 11 -0.807 -4.419 2.333 1.00 0.00 N ATOM 166 CA PHE A 11 0.132 -3.658 3.210 1.00 0.00 C ATOM 167 C PHE A 11 -0.660 -2.979 4.331 1.00 0.00 C ATOM 168 O PHE A 11 -1.404 -2.060 4.031 1.00 0.00 O ATOM 169 CB PHE A 11 0.832 -2.588 2.369 1.00 0.00 C ATOM 170 CG PHE A 11 1.900 -3.226 1.510 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.575 -3.711 0.238 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.213 -3.330 1.986 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.564 -4.301 -0.559 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.202 -3.919 1.187 1.00 0.00 C ATOM 175 CZ PHE A 11 3.877 -4.405 -0.085 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.510 -3.392 5.469 1.00 0.00 O ATOM 0 H PHE A 11 -1.682 -3.938 2.126 1.00 0.00 H new ATOM 0 HA PHE A 11 0.868 -4.335 3.643 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.105 -2.075 1.739 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.278 -1.836 3.020 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.562 -3.630 -0.129 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.463 -2.957 2.968 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.313 -4.676 -1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.215 -3.998 1.553 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.639 -4.860 -0.700 1.00 0.00 H new TER 186 PHE A 11