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+ -176:sc= -0.973 (180deg=-1.15) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0981) USER MOD Single : A 8 SER OG : rot -70:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.947 6.618 -2.510 1.00 0.00 N ATOM 2 CA ILE A 1 3.031 5.597 -3.090 1.00 0.00 C ATOM 3 C ILE A 1 2.324 4.826 -1.963 1.00 0.00 C ATOM 4 O ILE A 1 1.748 3.778 -2.183 1.00 0.00 O ATOM 5 CB ILE A 1 3.832 4.623 -3.968 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.686 3.672 -3.109 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.756 5.399 -4.911 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.509 2.779 -4.036 1.00 0.00 C ATOM 0 H1 ILE A 1 4.370 7.180 -3.276 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.411 7.244 -1.876 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.700 6.143 -1.973 1.00 0.00 H new ATOM 0 HA ILE A 1 2.280 6.096 -3.702 1.00 0.00 H new ATOM 0 HB ILE A 1 3.117 4.036 -4.544 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.343 4.243 -2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.046 3.064 -2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.318 4.698 -5.528 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.160 6.049 -5.552 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.449 6.004 -4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.119 2.100 -3.440 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.840 2.201 -4.673 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.156 3.398 -4.657 1.00 0.00 H new ATOM 22 N ARG A 2 2.385 5.324 -0.754 1.00 0.00 N ATOM 23 CA ARG A 2 1.741 4.605 0.387 1.00 0.00 C ATOM 24 C ARG A 2 0.251 4.378 0.118 1.00 0.00 C ATOM 25 O ARG A 2 -0.324 3.406 0.570 1.00 0.00 O ATOM 26 CB ARG A 2 1.904 5.424 1.669 1.00 0.00 C ATOM 27 CG ARG A 2 1.340 4.629 2.850 1.00 0.00 C ATOM 28 CD ARG A 2 1.676 5.344 4.159 1.00 0.00 C ATOM 29 NE ARG A 2 0.941 6.637 4.229 1.00 0.00 N ATOM 30 CZ ARG A 2 0.828 7.262 5.368 1.00 0.00 C ATOM 31 NH1 ARG A 2 1.353 6.749 6.447 1.00 0.00 N ATOM 32 NH2 ARG A 2 0.186 8.397 5.433 1.00 0.00 N ATOM 0 H ARG A 2 2.852 6.197 -0.508 1.00 0.00 H new ATOM 0 HA ARG A 2 2.227 3.636 0.500 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.957 5.652 1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.383 6.377 1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.260 4.525 2.748 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.758 3.622 2.856 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.406 4.715 5.007 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.750 5.521 4.222 1.00 0.00 H new ATOM 0 HE ARG A 2 0.526 7.034 3.386 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.851 5.860 6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.265 7.237 7.338 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.229 8.797 4.591 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.099 8.883 6.325 1.00 0.00 H new ATOM 46 N GLU A 3 -0.385 5.250 -0.611 1.00 0.00 N ATOM 47 CA GLU A 3 -1.841 5.050 -0.891 1.00 0.00 C ATOM 48 C GLU A 3 -1.999 3.999 -1.990 1.00 0.00 C ATOM 49 O GLU A 3 -3.042 3.394 -2.141 1.00 0.00 O ATOM 50 CB GLU A 3 -2.500 6.367 -1.317 1.00 0.00 C ATOM 51 CG GLU A 3 -1.732 6.994 -2.489 1.00 0.00 C ATOM 52 CD GLU A 3 -0.492 7.722 -1.967 1.00 0.00 C ATOM 53 OE1 GLU A 3 -0.657 8.672 -1.219 1.00 0.00 O ATOM 54 OE2 GLU A 3 0.603 7.315 -2.322 1.00 0.00 O ATOM 0 H GLU A 3 0.031 6.085 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.335 4.707 0.018 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.535 6.186 -1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.521 7.060 -0.476 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.439 6.220 -3.199 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.375 7.691 -3.025 1.00 0.00 H new ATOM 61 N ASN A 4 -0.963 3.753 -2.741 1.00 0.00 N ATOM 62 CA ASN A 4 -1.051 2.720 -3.807 1.00 0.00 C ATOM 63 C ASN A 4 -1.055 1.344 -3.139 1.00 0.00 C ATOM 64 O ASN A 4 -1.943 0.541 -3.348 1.00 0.00 O ATOM 65 CB ASN A 4 0.152 2.841 -4.748 1.00 0.00 C ATOM 66 CG ASN A 4 -0.131 2.071 -6.041 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.078 0.858 -6.062 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.428 2.731 -7.128 1.00 0.00 N ATOM 0 H ASN A 4 -0.061 4.222 -2.662 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.962 2.856 -4.390 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.348 3.890 -4.972 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.046 2.446 -4.265 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.616 2.228 -7.995 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.472 3.750 -7.110 1.00 0.00 H new ATOM 75 N LEU A 5 -0.080 1.075 -2.310 1.00 0.00 N ATOM 76 CA LEU A 5 -0.055 -0.236 -1.609 1.00 0.00 C ATOM 77 C LEU A 5 -1.326 -0.346 -0.776 1.00 0.00 C ATOM 78 O LEU A 5 -1.909 -1.404 -0.635 1.00 0.00 O ATOM 79 CB LEU A 5 1.164 -0.316 -0.684 1.00 0.00 C ATOM 80 CG LEU A 5 2.452 -0.118 -1.494 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.635 0.058 -0.537 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.700 -1.336 -2.399 1.00 0.00 C ATOM 0 H LEU A 5 0.693 1.703 -2.091 1.00 0.00 H new ATOM 0 HA LEU A 5 0.004 -1.046 -2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.092 0.446 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.186 -1.283 -0.181 1.00 0.00 H new ATOM 0 HG LEU A 5 2.348 0.771 -2.116 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.550 0.199 -1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.465 0.930 0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.732 -0.829 0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.617 -1.185 -2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.798 -2.231 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.862 -1.456 -3.085 1.00 0.00 H new ATOM 94 N LYS A 6 -1.765 0.755 -0.232 1.00 0.00 N ATOM 95 CA LYS A 6 -3.006 0.743 0.582 1.00 0.00 C ATOM 96 C LYS A 6 -4.156 0.233 -0.284 1.00 0.00 C ATOM 97 O LYS A 6 -5.014 -0.500 0.164 1.00 0.00 O ATOM 98 CB LYS A 6 -3.305 2.168 1.046 1.00 0.00 C ATOM 99 CG LYS A 6 -4.320 2.144 2.188 1.00 0.00 C ATOM 100 CD LYS A 6 -4.490 3.561 2.743 1.00 0.00 C ATOM 101 CE LYS A 6 -5.746 3.625 3.613 1.00 0.00 C ATOM 102 NZ LYS A 6 -6.950 3.703 2.739 1.00 0.00 N ATOM 0 H LYS A 6 -1.313 1.665 -0.318 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.886 0.095 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.386 2.652 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.694 2.756 0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.277 1.763 1.831 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.983 1.470 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.615 3.840 3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.566 4.276 1.924 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.804 2.744 4.253 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.703 4.494 4.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.771 3.999 3.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.784 4.395 1.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.136 2.769 2.321 1.00 0.00 H new ATOM 116 N ASP A 7 -4.167 0.615 -1.533 1.00 0.00 N ATOM 117 CA ASP A 7 -5.245 0.157 -2.449 1.00 0.00 C ATOM 118 C ASP A 7 -5.116 -1.350 -2.643 1.00 0.00 C ATOM 119 O ASP A 7 -6.096 -2.061 -2.730 1.00 0.00 O ATOM 120 CB ASP A 7 -5.106 0.871 -3.794 1.00 0.00 C ATOM 121 CG ASP A 7 -5.008 2.378 -3.557 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.326 2.807 -2.460 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.615 3.079 -4.475 1.00 0.00 O ATOM 0 H ASP A 7 -3.471 1.228 -1.958 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.222 0.388 -2.025 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.219 0.515 -4.318 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.963 0.646 -4.429 1.00 0.00 H new ATOM 128 N SER A 8 -3.913 -1.847 -2.693 1.00 0.00 N ATOM 129 CA SER A 8 -3.727 -3.310 -2.860 1.00 0.00 C ATOM 130 C SER A 8 -4.299 -4.028 -1.635 1.00 0.00 C ATOM 131 O SER A 8 -4.829 -5.116 -1.735 1.00 0.00 O ATOM 132 CB SER A 8 -2.237 -3.623 -2.993 1.00 0.00 C ATOM 133 OG SER A 8 -1.609 -3.484 -1.724 1.00 0.00 O ATOM 0 H SER A 8 -3.053 -1.303 -2.625 1.00 0.00 H new ATOM 0 HA SER A 8 -4.244 -3.649 -3.758 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.099 -4.636 -3.370 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.776 -2.949 -3.715 1.00 0.00 H new ATOM 0 HG SER A 8 -1.586 -2.537 -1.472 1.00 0.00 H new ATOM 139 N GLY A 9 -4.203 -3.426 -0.479 1.00 0.00 N ATOM 140 CA GLY A 9 -4.753 -4.082 0.744 1.00 0.00 C ATOM 141 C GLY A 9 -3.786 -5.161 1.237 1.00 0.00 C ATOM 142 O GLY A 9 -4.039 -5.835 2.215 1.00 0.00 O ATOM 0 H GLY A 9 -3.771 -2.514 -0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.911 -3.339 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.724 -4.525 0.524 1.00 0.00 H new ATOM 146 N LEU A 10 -2.672 -5.320 0.575 1.00 0.00 N ATOM 147 CA LEU A 10 -1.675 -6.343 1.010 1.00 0.00 C ATOM 148 C LEU A 10 -0.671 -5.679 1.954 1.00 0.00 C ATOM 149 O LEU A 10 0.392 -6.203 2.224 1.00 0.00 O ATOM 150 CB LEU A 10 -0.938 -6.889 -0.217 1.00 0.00 C ATOM 151 CG LEU A 10 -1.954 -7.251 -1.306 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.211 -7.764 -2.542 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.902 -8.338 -0.786 1.00 0.00 C ATOM 0 H LEU A 10 -2.408 -4.784 -0.252 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.180 -7.163 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.236 -6.145 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.355 -7.768 0.057 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.534 -6.367 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.931 -8.022 -3.318 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.541 -6.988 -2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.631 -8.648 -2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.623 -8.593 -1.562 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.327 -9.225 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.430 -7.970 0.093 1.00 0.00 H new ATOM 165 N PHE A 11 -1.004 -4.517 2.450 1.00 0.00 N ATOM 166 CA PHE A 11 -0.085 -3.782 3.372 1.00 0.00 C ATOM 167 C PHE A 11 -0.908 -3.112 4.476 1.00 0.00 C ATOM 168 O PHE A 11 -1.066 -1.903 4.420 1.00 0.00 O ATOM 169 CB PHE A 11 0.661 -2.709 2.572 1.00 0.00 C ATOM 170 CG PHE A 11 1.767 -3.347 1.766 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.507 -3.816 0.473 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.051 -3.472 2.311 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.529 -4.407 -0.276 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.075 -4.064 1.561 1.00 0.00 C ATOM 175 CZ PHE A 11 3.813 -4.533 0.267 1.00 0.00 C ATOM 176 OXT PHE A 11 -1.364 -3.819 5.360 1.00 0.00 O ATOM 0 H PHE A 11 -1.884 -4.039 2.254 1.00 0.00 H new ATOM 0 HA PHE A 11 0.628 -4.474 3.820 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.031 -2.190 1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.076 -1.962 3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.516 -3.721 0.054 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.251 -3.112 3.309 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.328 -4.767 -1.274 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.066 -4.159 1.980 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.601 -4.992 -0.311 1.00 0.00 H new TER 186 PHE A 11