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+ 175:sc= -0.425 (180deg=-0.514) USER MOD Single : A 4 ASN : amide:sc= -0.0182 K(o=-0.018,f=-1.4) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 75:sc= 0.928 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.855 6.610 -1.715 1.00 0.00 N ATOM 2 CA ILE A 1 3.353 5.517 -2.593 1.00 0.00 C ATOM 3 C ILE A 1 2.387 4.641 -1.789 1.00 0.00 C ATOM 4 O ILE A 1 1.774 3.719 -2.300 1.00 0.00 O ATOM 5 CB ILE A 1 4.550 4.702 -3.101 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.101 3.739 -4.207 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.162 3.914 -1.943 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.315 2.988 -4.758 1.00 0.00 C ATOM 0 H1 ILE A 1 4.576 7.161 -2.224 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.066 7.233 -1.451 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.275 6.200 -0.856 1.00 0.00 H new ATOM 0 HA ILE A 1 2.819 5.922 -3.453 1.00 0.00 H new ATOM 0 HB ILE A 1 5.297 5.382 -3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.371 3.032 -3.813 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.609 4.292 -5.007 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.012 3.336 -2.305 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.497 4.605 -1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.414 3.238 -1.527 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.994 2.304 -5.544 1.00 0.00 H new ATOM 0 HD12 ILE A 1 6.029 3.702 -5.168 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.788 2.422 -3.955 1.00 0.00 H new ATOM 22 N ARG A 2 2.228 4.940 -0.528 1.00 0.00 N ATOM 23 CA ARG A 2 1.291 4.147 0.307 1.00 0.00 C ATOM 24 C ARG A 2 -0.070 4.117 -0.387 1.00 0.00 C ATOM 25 O ARG A 2 -0.828 3.177 -0.259 1.00 0.00 O ATOM 26 CB ARG A 2 1.147 4.803 1.685 1.00 0.00 C ATOM 27 CG ARG A 2 0.393 3.861 2.632 1.00 0.00 C ATOM 28 CD ARG A 2 -0.190 4.659 3.800 1.00 0.00 C ATOM 29 NE ARG A 2 -1.116 5.701 3.274 1.00 0.00 N ATOM 30 CZ ARG A 2 -1.964 6.286 4.075 1.00 0.00 C ATOM 31 NH1 ARG A 2 -2.008 5.952 5.337 1.00 0.00 N ATOM 32 NH2 ARG A 2 -2.768 7.206 3.615 1.00 0.00 N ATOM 0 H ARG A 2 2.707 5.699 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 2 1.671 3.133 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.131 5.033 2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.611 5.748 1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.406 3.351 2.093 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.067 3.091 3.006 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.722 3.994 4.480 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.612 5.125 4.373 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.087 5.957 2.287 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.379 5.234 5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.671 6.409 5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.733 7.467 2.630 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.431 7.663 4.241 1.00 0.00 H new ATOM 46 N GLU A 3 -0.377 5.152 -1.122 1.00 0.00 N ATOM 47 CA GLU A 3 -1.687 5.218 -1.841 1.00 0.00 C ATOM 48 C GLU A 3 -1.972 3.862 -2.506 1.00 0.00 C ATOM 49 O GLU A 3 -3.008 3.260 -2.305 1.00 0.00 O ATOM 50 CB GLU A 3 -1.609 6.335 -2.921 1.00 0.00 C ATOM 51 CG GLU A 3 -2.887 7.188 -2.908 1.00 0.00 C ATOM 52 CD GLU A 3 -2.871 8.115 -1.690 1.00 0.00 C ATOM 53 OE1 GLU A 3 -2.052 9.019 -1.670 1.00 0.00 O ATOM 54 OE2 GLU A 3 -3.677 7.904 -0.799 1.00 0.00 O ATOM 0 H GLU A 3 0.227 5.962 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.490 5.444 -1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.741 6.968 -2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.473 5.888 -3.906 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.954 7.775 -3.824 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.766 6.544 -2.877 1.00 0.00 H new ATOM 61 N ASN A 4 -1.049 3.394 -3.304 1.00 0.00 N ATOM 62 CA ASN A 4 -1.240 2.091 -4.000 1.00 0.00 C ATOM 63 C ASN A 4 -1.139 0.948 -2.989 1.00 0.00 C ATOM 64 O ASN A 4 -1.973 0.065 -2.956 1.00 0.00 O ATOM 65 CB ASN A 4 -0.160 1.920 -5.074 1.00 0.00 C ATOM 66 CG ASN A 4 -0.508 2.774 -6.294 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.882 3.924 -6.160 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.403 2.258 -7.489 1.00 0.00 N ATOM 0 H ASN A 4 -0.165 3.863 -3.504 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.224 2.074 -4.468 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.811 2.214 -4.677 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.082 0.872 -5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.634 2.819 -8.309 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.090 1.294 -7.603 1.00 0.00 H new ATOM 75 N LEU A 5 -0.127 0.952 -2.164 1.00 0.00 N ATOM 76 CA LEU A 5 0.006 -0.151 -1.167 1.00 0.00 C ATOM 77 C LEU A 5 -1.278 -0.238 -0.344 1.00 0.00 C ATOM 78 O LEU A 5 -1.770 -1.310 -0.048 1.00 0.00 O ATOM 79 CB LEU A 5 1.182 0.123 -0.224 1.00 0.00 C ATOM 80 CG LEU A 5 2.440 0.462 -1.031 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.630 0.572 -0.076 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.707 -0.641 -2.063 1.00 0.00 C ATOM 0 H LEU A 5 0.605 1.661 -2.136 1.00 0.00 H new ATOM 0 HA LEU A 5 0.182 -1.087 -1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.937 0.948 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.367 -0.750 0.402 1.00 0.00 H new ATOM 0 HG LEU A 5 2.297 1.409 -1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.530 0.813 -0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.439 1.358 0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.770 -0.377 0.441 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.602 -0.396 -2.634 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.853 -1.592 -1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.856 -0.721 -2.739 1.00 0.00 H new ATOM 94 N LYS A 6 -1.820 0.886 0.035 1.00 0.00 N ATOM 95 CA LYS A 6 -3.066 0.885 0.847 1.00 0.00 C ATOM 96 C LYS A 6 -4.242 0.397 -0.006 1.00 0.00 C ATOM 97 O LYS A 6 -5.060 -0.383 0.439 1.00 0.00 O ATOM 98 CB LYS A 6 -3.325 2.315 1.342 1.00 0.00 C ATOM 99 CG LYS A 6 -4.744 2.441 1.903 1.00 0.00 C ATOM 100 CD LYS A 6 -4.875 3.757 2.689 1.00 0.00 C ATOM 101 CE LYS A 6 -6.347 4.173 2.769 1.00 0.00 C ATOM 102 NZ LYS A 6 -6.529 5.141 3.887 1.00 0.00 N ATOM 0 H LYS A 6 -1.450 1.811 -0.185 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.959 0.214 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.599 2.576 2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.188 3.020 0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.470 2.417 1.090 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.965 1.594 2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.468 3.633 3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.293 4.540 2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.660 4.625 1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.976 3.297 2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.528 5.424 3.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.246 4.694 4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.940 5.981 3.718 1.00 0.00 H new ATOM 116 N ASP A 7 -4.335 0.849 -1.227 1.00 0.00 N ATOM 117 CA ASP A 7 -5.462 0.404 -2.095 1.00 0.00 C ATOM 118 C ASP A 7 -5.270 -1.068 -2.457 1.00 0.00 C ATOM 119 O ASP A 7 -6.221 -1.805 -2.622 1.00 0.00 O ATOM 120 CB ASP A 7 -5.500 1.248 -3.371 1.00 0.00 C ATOM 121 CG ASP A 7 -5.938 2.673 -3.025 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.396 2.879 -1.914 1.00 0.00 O ATOM 123 OD2 ASP A 7 -5.808 3.534 -3.882 1.00 0.00 O ATOM 0 H ASP A 7 -3.683 1.504 -1.659 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.403 0.528 -1.559 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.516 1.262 -3.840 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.190 0.808 -4.091 1.00 0.00 H new ATOM 128 N SER A 8 -4.048 -1.510 -2.562 1.00 0.00 N ATOM 129 CA SER A 8 -3.807 -2.940 -2.891 1.00 0.00 C ATOM 130 C SER A 8 -4.271 -3.799 -1.714 1.00 0.00 C ATOM 131 O SER A 8 -4.799 -4.878 -1.894 1.00 0.00 O ATOM 132 CB SER A 8 -2.316 -3.164 -3.140 1.00 0.00 C ATOM 133 OG SER A 8 -1.911 -2.405 -4.270 1.00 0.00 O ATOM 0 H SER A 8 -3.209 -0.944 -2.434 1.00 0.00 H new ATOM 0 HA SER A 8 -4.360 -3.215 -3.789 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.740 -2.868 -2.263 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.118 -4.223 -3.308 1.00 0.00 H new ATOM 0 HG SER A 8 -1.849 -1.459 -4.023 1.00 0.00 H new ATOM 139 N GLY A 9 -4.098 -3.323 -0.509 1.00 0.00 N ATOM 140 CA GLY A 9 -4.558 -4.112 0.674 1.00 0.00 C ATOM 141 C GLY A 9 -3.506 -5.150 1.070 1.00 0.00 C ATOM 142 O GLY A 9 -3.680 -5.885 2.021 1.00 0.00 O ATOM 0 H GLY A 9 -3.661 -2.427 -0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.750 -3.442 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.499 -4.610 0.442 1.00 0.00 H new ATOM 146 N LEU A 10 -2.406 -5.209 0.368 1.00 0.00 N ATOM 147 CA LEU A 10 -1.344 -6.192 0.736 1.00 0.00 C ATOM 148 C LEU A 10 -0.430 -5.544 1.777 1.00 0.00 C ATOM 149 O LEU A 10 0.616 -6.061 2.114 1.00 0.00 O ATOM 150 CB LEU A 10 -0.526 -6.569 -0.503 1.00 0.00 C ATOM 151 CG LEU A 10 -1.461 -6.916 -1.663 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.628 -7.179 -2.922 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.270 -8.172 -1.316 1.00 0.00 C ATOM 0 H LEU A 10 -2.197 -4.623 -0.440 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.799 -7.096 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.125 -5.741 -0.785 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.119 -7.419 -0.278 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.144 -6.085 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.290 -7.427 -3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.053 -6.287 -3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.053 -8.011 -2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.935 -8.417 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.590 -9.005 -1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.861 -7.988 -0.419 1.00 0.00 H new ATOM 165 N PHE A 11 -0.825 -4.403 2.280 1.00 0.00 N ATOM 166 CA PHE A 11 -0.001 -3.681 3.300 1.00 0.00 C ATOM 167 C PHE A 11 -0.917 -3.184 4.422 1.00 0.00 C ATOM 168 O PHE A 11 -1.865 -2.479 4.117 1.00 0.00 O ATOM 169 CB PHE A 11 0.677 -2.483 2.630 1.00 0.00 C ATOM 170 CG PHE A 11 1.877 -2.944 1.838 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.698 -3.507 0.572 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.165 -2.804 2.367 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.806 -3.931 -0.169 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.275 -3.229 1.627 1.00 0.00 C ATOM 175 CZ PHE A 11 4.095 -3.793 0.358 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.655 -3.518 5.567 1.00 0.00 O ATOM 0 H PHE A 11 -1.694 -3.934 2.025 1.00 0.00 H new ATOM 0 HA PHE A 11 0.754 -4.349 3.713 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.029 -1.976 1.973 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.985 -1.760 3.385 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.703 -3.615 0.165 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.303 -2.368 3.346 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.667 -4.365 -1.148 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.269 -3.122 2.035 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.950 -4.121 -0.214 1.00 0.00 H new TER 186 PHE A 11