USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 109 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 161:sc= -0.0776 (180deg=-0.503) USER MOD Single : A 3 ASN : amide:sc= -0.0408 X(o=-0.041,f=0) USER MOD Single : A 4 THR OG1 : rot -52:sc= 0.743 USER MOD Single : A 5 SER OG : rot 8:sc= 0.0956 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 92:sc= 0.681 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.155 0.061 -0.065 1.00 0.00 N ATOM 2 CA MET A 1 1.885 -0.141 -1.311 1.00 0.00 C ATOM 3 C MET A 1 3.002 -1.163 -1.128 1.00 0.00 C ATOM 4 O MET A 1 4.014 -1.122 -1.827 1.00 0.00 O ATOM 5 CB MET A 1 2.466 1.184 -1.807 1.00 0.00 C ATOM 6 CG MET A 1 1.418 2.145 -2.345 1.00 0.00 C ATOM 7 SD MET A 1 2.133 3.469 -3.337 1.00 0.00 S ATOM 8 CE MET A 1 1.788 4.891 -2.304 1.00 0.00 C ATOM 0 H1 MET A 1 0.633 0.959 -0.110 1.00 0.00 H new ATOM 0 H2 MET A 1 0.485 -0.722 0.076 1.00 0.00 H new ATOM 0 H3 MET A 1 1.826 0.090 0.729 1.00 0.00 H new ATOM 0 HA MET A 1 1.186 -0.524 -2.054 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.002 1.665 -0.989 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.196 0.980 -2.590 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.699 1.591 -2.949 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.866 2.579 -1.511 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.171 5.791 -2.784 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.711 4.985 -2.163 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.271 4.763 -1.335 1.00 0.00 H new ATOM 18 N GLU A 2 2.811 -2.079 -0.183 1.00 0.00 N ATOM 19 CA GLU A 2 3.804 -3.110 0.092 1.00 0.00 C ATOM 20 C GLU A 2 5.140 -2.488 0.487 1.00 0.00 C ATOM 21 O GLU A 2 6.195 -2.899 0.006 1.00 0.00 O ATOM 22 CB GLU A 2 3.991 -4.009 -1.132 1.00 0.00 C ATOM 23 CG GLU A 2 2.684 -4.515 -1.720 1.00 0.00 C ATOM 24 CD GLU A 2 2.892 -5.617 -2.741 1.00 0.00 C ATOM 25 OE1 GLU A 2 3.914 -5.579 -3.457 1.00 0.00 O ATOM 26 OE2 GLU A 2 2.031 -6.518 -2.824 1.00 0.00 O ATOM 0 H GLU A 2 1.978 -2.128 0.404 1.00 0.00 H new ATOM 0 HA GLU A 2 3.442 -3.712 0.925 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.535 -3.457 -1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.610 -4.863 -0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.047 -4.885 -0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.155 -3.685 -2.189 1.00 0.00 H new ATOM 33 N ASN A 3 5.086 -1.493 1.367 1.00 0.00 N ATOM 34 CA ASN A 3 6.291 -0.812 1.826 1.00 0.00 C ATOM 35 C ASN A 3 6.258 -0.610 3.338 1.00 0.00 C ATOM 36 O ASN A 3 5.321 -1.036 4.013 1.00 0.00 O ATOM 37 CB ASN A 3 6.438 0.539 1.123 1.00 0.00 C ATOM 38 CG ASN A 3 6.979 0.401 -0.287 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.124 -0.004 -0.487 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.155 0.738 -1.272 1.00 0.00 N ATOM 0 H ASN A 3 4.221 -1.141 1.776 1.00 0.00 H new ATOM 0 HA ASN A 3 7.149 -1.438 1.579 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.468 1.036 1.090 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.104 1.177 1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.463 0.666 -2.242 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.214 1.069 -1.059 1.00 0.00 H new ATOM 47 N THR A 4 7.289 0.044 3.865 1.00 0.00 N ATOM 48 CA THR A 4 7.379 0.303 5.296 1.00 0.00 C ATOM 49 C THR A 4 7.884 1.715 5.569 1.00 0.00 C ATOM 50 O THR A 4 8.601 1.951 6.541 1.00 0.00 O ATOM 51 CB THR A 4 8.312 -0.707 5.992 1.00 0.00 C ATOM 52 OG1 THR A 4 8.243 -0.539 7.412 1.00 0.00 O ATOM 53 CG2 THR A 4 9.748 -0.528 5.524 1.00 0.00 C ATOM 0 H THR A 4 8.073 0.404 3.321 1.00 0.00 H new ATOM 0 HA THR A 4 6.372 0.196 5.700 1.00 0.00 H new ATOM 0 HB THR A 4 7.984 -1.713 5.729 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.393 0.403 7.638 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.388 -1.252 6.029 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.802 -0.685 4.447 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.085 0.481 5.761 1.00 0.00 H new ATOM 61 N SER A 5 7.505 2.652 4.705 1.00 0.00 N ATOM 62 CA SER A 5 7.923 4.041 4.851 1.00 0.00 C ATOM 63 C SER A 5 6.816 4.991 4.403 1.00 0.00 C ATOM 64 O SER A 5 6.407 5.880 5.150 1.00 0.00 O ATOM 65 CB SER A 5 9.193 4.302 4.040 1.00 0.00 C ATOM 66 OG SER A 5 10.334 3.779 4.698 1.00 0.00 O ATOM 0 H SER A 5 6.909 2.474 3.897 1.00 0.00 H new ATOM 0 HA SER A 5 8.130 4.223 5.905 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.098 3.848 3.054 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.317 5.374 3.887 1.00 0.00 H new ATOM 0 HG SER A 5 10.051 3.245 5.470 1.00 0.00 H new ATOM 72 N ILE A 6 6.336 4.795 3.180 1.00 0.00 N ATOM 73 CA ILE A 6 5.277 5.633 2.632 1.00 0.00 C ATOM 74 C ILE A 6 3.906 5.174 3.118 1.00 0.00 C ATOM 75 O ILE A 6 3.109 5.973 3.610 1.00 0.00 O ATOM 76 CB ILE A 6 5.292 5.625 1.092 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.697 5.936 0.573 1.00 0.00 C ATOM 78 CG2 ILE A 6 4.285 6.628 0.548 1.00 0.00 C ATOM 79 CD1 ILE A 6 7.238 7.265 1.052 1.00 0.00 C ATOM 0 H ILE A 6 6.664 4.063 2.550 1.00 0.00 H new ATOM 0 HA ILE A 6 5.464 6.648 2.984 1.00 0.00 H new ATOM 0 HB ILE A 6 5.009 4.631 0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.375 5.143 0.887 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.682 5.930 -0.517 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.307 6.611 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.286 6.365 0.895 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.540 7.627 0.901 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.237 7.419 0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.582 8.068 0.716 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.285 7.267 2.141 1.00 0.00 H new ATOM 91 N THR A 7 3.638 3.879 2.980 1.00 0.00 N ATOM 92 CA THR A 7 2.365 3.312 3.405 1.00 0.00 C ATOM 93 C THR A 7 2.153 3.498 4.904 1.00 0.00 C ATOM 94 O THR A 7 1.021 3.629 5.368 1.00 0.00 O ATOM 95 CB THR A 7 2.277 1.811 3.068 1.00 0.00 C ATOM 96 OG1 THR A 7 0.949 1.333 3.306 1.00 0.00 O ATOM 97 CG2 THR A 7 3.267 1.011 3.902 1.00 0.00 C ATOM 0 H THR A 7 4.287 3.203 2.577 1.00 0.00 H new ATOM 0 HA THR A 7 1.585 3.845 2.861 1.00 0.00 H new ATOM 0 HB THR A 7 2.526 1.682 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.901 0.379 3.088 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.187 -0.046 3.647 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.280 1.358 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.044 1.147 4.960 1.00 0.00 H new ATOM 105 N ILE A 8 3.250 3.509 5.654 1.00 0.00 N ATOM 106 CA ILE A 8 3.183 3.681 7.100 1.00 0.00 C ATOM 107 C ILE A 8 3.129 5.158 7.476 1.00 0.00 C ATOM 108 O ILE A 8 2.519 5.531 8.477 1.00 0.00 O ATOM 109 CB ILE A 8 4.389 3.028 7.801 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.689 3.711 7.368 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.439 1.539 7.493 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.131 4.816 8.302 1.00 0.00 C ATOM 0 H ILE A 8 4.195 3.401 5.285 1.00 0.00 H new ATOM 0 HA ILE A 8 2.269 3.190 7.434 1.00 0.00 H new ATOM 0 HB ILE A 8 4.276 3.152 8.878 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.479 2.963 7.304 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.558 4.123 6.367 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.297 1.092 7.996 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.524 1.064 7.845 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.532 1.393 6.417 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.058 5.255 7.933 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.359 5.584 8.348 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.295 4.406 9.299 1.00 0.00 H new ATOM 124 N GLU A 9 3.770 5.993 6.665 1.00 0.00 N ATOM 125 CA GLU A 9 3.794 7.430 6.913 1.00 0.00 C ATOM 126 C GLU A 9 2.395 8.027 6.787 1.00 0.00 C ATOM 127 O GLU A 9 2.052 8.986 7.479 1.00 0.00 O ATOM 128 CB GLU A 9 4.745 8.123 5.935 1.00 0.00 C ATOM 129 CG GLU A 9 4.653 9.639 5.968 1.00 0.00 C ATOM 130 CD GLU A 9 5.055 10.220 7.310 1.00 0.00 C ATOM 131 OE1 GLU A 9 4.600 11.337 7.633 1.00 0.00 O ATOM 132 OE2 GLU A 9 5.823 9.557 8.037 1.00 0.00 O ATOM 0 H GLU A 9 4.279 5.700 5.831 1.00 0.00 H new ATOM 0 HA GLU A 9 4.150 7.591 7.931 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.768 7.824 6.163 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.530 7.776 4.924 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.293 10.055 5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.632 9.942 5.736 1.00 0.00 H new ATOM 139 N PHE A 10 1.591 7.453 5.898 1.00 0.00 N ATOM 140 CA PHE A 10 0.230 7.928 5.679 1.00 0.00 C ATOM 141 C PHE A 10 -0.739 7.275 6.661 1.00 0.00 C ATOM 142 O PHE A 10 -1.553 7.951 7.289 1.00 0.00 O ATOM 143 CB PHE A 10 -0.210 7.638 4.243 1.00 0.00 C ATOM 144 CG PHE A 10 -1.622 8.059 3.951 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.594 7.115 3.662 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.977 9.398 3.966 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.894 7.499 3.393 1.00 0.00 C ATOM 148 CE2 PHE A 10 -3.276 9.788 3.698 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.236 8.837 3.412 1.00 0.00 C ATOM 0 H PHE A 10 1.859 6.658 5.318 1.00 0.00 H new ATOM 0 HA PHE A 10 0.218 9.005 5.845 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.463 8.150 3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.111 6.570 4.050 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.333 6.067 3.647 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.230 10.146 4.190 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.642 6.753 3.168 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.540 10.835 3.712 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.252 9.139 3.204 1.00 0.00 H new ATOM 159 N SER A 11 -0.644 5.955 6.786 1.00 0.00 N ATOM 160 CA SER A 11 -1.514 5.208 7.687 1.00 0.00 C ATOM 161 C SER A 11 -1.333 5.675 9.128 1.00 0.00 C ATOM 162 O SER A 11 -2.244 5.562 9.948 1.00 0.00 O ATOM 163 CB SER A 11 -1.225 3.709 7.584 1.00 0.00 C ATOM 164 OG SER A 11 -1.997 3.111 6.557 1.00 0.00 O ATOM 0 H SER A 11 0.027 5.381 6.275 1.00 0.00 H new ATOM 0 HA SER A 11 -2.547 5.392 7.391 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.165 3.553 7.385 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.445 3.227 8.536 1.00 0.00 H new ATOM 0 HG SER A 11 -1.793 2.154 6.510 1.00 0.00 H new ATOM 170 N SER A 12 -0.149 6.198 9.429 1.00 0.00 N ATOM 171 CA SER A 12 0.156 6.679 10.772 1.00 0.00 C ATOM 172 C SER A 12 -0.238 8.145 10.927 1.00 0.00 C ATOM 173 O SER A 12 -0.916 8.520 11.884 1.00 0.00 O ATOM 174 CB SER A 12 1.646 6.505 11.073 1.00 0.00 C ATOM 175 OG SER A 12 1.994 5.134 11.151 1.00 0.00 O ATOM 0 H SER A 12 0.615 6.300 8.761 1.00 0.00 H new ATOM 0 HA SER A 12 -0.422 6.088 11.483 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.236 6.989 10.295 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.890 6.999 12.013 1.00 0.00 H new ATOM 0 HG SER A 12 2.284 4.820 10.269 1.00 0.00 H new ATOM 181 N LYS A 13 0.191 8.970 9.978 1.00 0.00 N ATOM 182 CA LYS A 13 -0.117 10.395 10.005 1.00 0.00 C ATOM 183 C LYS A 13 -1.615 10.625 10.172 1.00 0.00 C ATOM 184 O LYS A 13 -2.040 11.457 10.973 1.00 0.00 O ATOM 185 CB LYS A 13 0.374 11.068 8.722 1.00 0.00 C ATOM 186 CG LYS A 13 0.130 12.567 8.690 1.00 0.00 C ATOM 187 CD LYS A 13 1.275 13.332 9.332 1.00 0.00 C ATOM 188 CE LYS A 13 2.346 13.690 8.313 1.00 0.00 C ATOM 189 NZ LYS A 13 3.508 14.373 8.947 1.00 0.00 N ATOM 0 H LYS A 13 0.754 8.676 9.180 1.00 0.00 H new ATOM 0 HA LYS A 13 0.397 10.836 10.859 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.442 10.880 8.608 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.123 10.609 7.868 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.006 12.894 7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.799 12.796 9.211 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.892 14.242 9.794 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.715 12.731 10.128 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.687 12.785 7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.917 14.337 7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.216 14.601 8.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.188 15.250 9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.933 13.746 9.660 1.00 0.00 H new ATOM 203 N PHE A 14 -2.412 9.881 9.411 1.00 0.00 N ATOM 204 CA PHE A 14 -3.863 10.003 9.475 1.00 0.00 C ATOM 205 C PHE A 14 -4.523 8.629 9.540 1.00 0.00 C ATOM 206 O PHE A 14 -3.947 7.633 9.105 1.00 0.00 O ATOM 207 CB PHE A 14 -4.385 10.775 8.262 1.00 0.00 C ATOM 208 CG PHE A 14 -5.846 11.115 8.350 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.791 10.343 7.693 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.273 12.205 9.090 1.00 0.00 C ATOM 211 CE1 PHE A 14 -8.135 10.654 7.772 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.617 12.521 9.172 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.549 11.743 8.514 1.00 0.00 C ATOM 0 H PHE A 14 -2.076 9.187 8.743 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.116 10.551 10.383 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.812 11.696 8.153 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.211 10.184 7.363 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.474 9.489 7.113 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.548 12.815 9.609 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.862 10.046 7.254 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.937 13.375 9.750 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.599 11.985 8.579 1.00 0.00 H new TER 223 PHE A 14