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+ 170:sc= -0.496 (180deg=-0.58) USER MOD Single : A 3 ASN : amide:sc= -0.341 X(o=-0.34,f=-0.046) USER MOD Single : A 4 THR OG1 : rot -54:sc= 0.848 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0723 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 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.414 -0.079 -0.142 1.00 0.00 N ATOM 2 CA MET A 1 2.196 -0.200 -1.366 1.00 0.00 C ATOM 3 C MET A 1 3.299 -1.243 -1.207 1.00 0.00 C ATOM 4 O MET A 1 4.332 -1.172 -1.871 1.00 0.00 O ATOM 5 CB MET A 1 2.807 1.151 -1.743 1.00 0.00 C ATOM 6 CG MET A 1 1.777 2.186 -2.166 1.00 0.00 C ATOM 7 SD MET A 1 1.018 1.801 -3.755 1.00 0.00 S ATOM 8 CE MET A 1 0.207 3.354 -4.128 1.00 0.00 C ATOM 0 H1 MET A 1 0.785 0.746 -0.212 1.00 0.00 H new ATOM 0 H2 MET A 1 0.844 -0.938 -0.008 1.00 0.00 H new ATOM 0 H3 MET A 1 2.054 0.042 0.669 1.00 0.00 H new ATOM 0 HA MET A 1 1.527 -0.523 -2.163 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.369 1.536 -0.893 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.518 1.005 -2.556 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.001 2.253 -1.404 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.253 3.165 -2.223 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.309 3.274 -5.085 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.515 3.585 -3.345 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.951 4.149 -4.182 1.00 0.00 H new ATOM 18 N GLU A 2 3.070 -2.208 -0.322 1.00 0.00 N ATOM 19 CA GLU A 2 4.046 -3.264 -0.075 1.00 0.00 C ATOM 20 C GLU A 2 5.378 -2.677 0.384 1.00 0.00 C ATOM 21 O GLU A 2 6.441 -3.092 -0.074 1.00 0.00 O ATOM 22 CB GLU A 2 4.254 -4.102 -1.338 1.00 0.00 C ATOM 23 CG GLU A 2 2.983 -4.762 -1.846 1.00 0.00 C ATOM 24 CD GLU A 2 2.255 -5.535 -0.764 1.00 0.00 C ATOM 25 OE1 GLU A 2 2.776 -6.585 -0.333 1.00 0.00 O ATOM 26 OE2 GLU A 2 1.164 -5.091 -0.349 1.00 0.00 O ATOM 0 H GLU A 2 2.219 -2.281 0.235 1.00 0.00 H new ATOM 0 HA GLU A 2 3.658 -3.904 0.717 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.662 -3.465 -2.123 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.997 -4.873 -1.134 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.319 -3.999 -2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.231 -5.437 -2.665 1.00 0.00 H new ATOM 33 N ASN A 3 5.309 -1.709 1.292 1.00 0.00 N ATOM 34 CA ASN A 3 6.509 -1.064 1.813 1.00 0.00 C ATOM 35 C ASN A 3 6.330 -0.688 3.281 1.00 0.00 C ATOM 36 O ASN A 3 5.301 -0.984 3.889 1.00 0.00 O ATOM 37 CB ASN A 3 6.840 0.184 0.992 1.00 0.00 C ATOM 38 CG ASN A 3 7.475 -0.154 -0.343 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.613 -0.621 -0.401 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.740 0.080 -1.424 1.00 0.00 N ATOM 0 H ASN A 3 4.436 -1.354 1.682 1.00 0.00 H new ATOM 0 HA ASN A 3 7.335 -1.771 1.735 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.928 0.757 0.823 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.516 0.822 1.562 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.114 -0.128 -2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.802 0.468 -1.328 1.00 0.00 H new ATOM 47 N THR A 4 7.340 -0.032 3.846 1.00 0.00 N ATOM 48 CA THR A 4 7.295 0.385 5.241 1.00 0.00 C ATOM 49 C THR A 4 7.830 1.802 5.409 1.00 0.00 C ATOM 50 O THR A 4 8.620 2.075 6.313 1.00 0.00 O ATOM 51 CB THR A 4 8.109 -0.568 6.138 1.00 0.00 C ATOM 52 OG1 THR A 4 8.014 -0.154 7.505 1.00 0.00 O ATOM 53 CG2 THR A 4 9.569 -0.598 5.712 1.00 0.00 C ATOM 0 H THR A 4 8.199 0.221 3.358 1.00 0.00 H new ATOM 0 HA THR A 4 6.249 0.356 5.546 1.00 0.00 H new ATOM 0 HB THR A 4 7.696 -1.571 6.033 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.278 0.787 7.581 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.123 -1.277 6.360 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.640 -0.942 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.992 0.404 5.791 1.00 0.00 H new ATOM 61 N SER A 5 7.392 2.702 4.534 1.00 0.00 N ATOM 62 CA SER A 5 7.830 4.092 4.584 1.00 0.00 C ATOM 63 C SER A 5 6.679 5.036 4.250 1.00 0.00 C ATOM 64 O SER A 5 6.305 5.887 5.058 1.00 0.00 O ATOM 65 CB SER A 5 8.989 4.320 3.612 1.00 0.00 C ATOM 66 OG SER A 5 8.649 3.894 2.304 1.00 0.00 O ATOM 0 H SER A 5 6.735 2.493 3.782 1.00 0.00 H new ATOM 0 HA SER A 5 8.169 4.304 5.598 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.252 5.378 3.596 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.869 3.778 3.957 1.00 0.00 H new ATOM 0 HG SER A 5 9.406 4.052 1.701 1.00 0.00 H new ATOM 72 N ILE A 6 6.121 4.879 3.054 1.00 0.00 N ATOM 73 CA ILE A 6 5.013 5.716 2.613 1.00 0.00 C ATOM 74 C ILE A 6 3.685 5.202 3.159 1.00 0.00 C ATOM 75 O ILE A 6 2.909 5.956 3.747 1.00 0.00 O ATOM 76 CB ILE A 6 4.932 5.780 1.076 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.297 6.140 0.486 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.879 6.788 0.642 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.822 7.480 0.953 1.00 0.00 C ATOM 0 H ILE A 6 6.418 4.180 2.374 1.00 0.00 H new ATOM 0 HA ILE A 6 5.200 6.717 3.001 1.00 0.00 H new ATOM 0 HB ILE A 6 4.643 4.798 0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.015 5.364 0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.224 6.146 -0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.834 6.821 -0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.907 6.491 1.036 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.140 7.775 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.793 7.670 0.495 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.124 8.265 0.663 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.928 7.471 2.038 1.00 0.00 H new ATOM 91 N THR A 7 3.430 3.912 2.963 1.00 0.00 N ATOM 92 CA THR A 7 2.197 3.296 3.437 1.00 0.00 C ATOM 93 C THR A 7 2.048 3.453 4.946 1.00 0.00 C ATOM 94 O THR A 7 0.934 3.546 5.463 1.00 0.00 O ATOM 95 CB THR A 7 2.143 1.799 3.079 1.00 0.00 C ATOM 96 OG1 THR A 7 0.848 1.269 3.384 1.00 0.00 O ATOM 97 CG2 THR A 7 3.207 1.023 3.840 1.00 0.00 C ATOM 0 H THR A 7 4.061 3.274 2.479 1.00 0.00 H new ATOM 0 HA THR A 7 1.375 3.810 2.939 1.00 0.00 H new ATOM 0 HB THR A 7 2.335 1.695 2.011 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.821 0.317 3.152 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.150 -0.032 3.571 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.193 1.410 3.583 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.042 1.134 4.912 1.00 0.00 H new ATOM 105 N ILE A 8 3.177 3.481 5.647 1.00 0.00 N ATOM 106 CA ILE A 8 3.171 3.628 7.097 1.00 0.00 C ATOM 107 C ILE A 8 3.110 5.098 7.500 1.00 0.00 C ATOM 108 O ILE A 8 2.520 5.446 8.522 1.00 0.00 O ATOM 109 CB ILE A 8 4.417 2.984 7.733 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.687 3.680 7.238 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.464 1.496 7.416 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.150 4.803 8.139 1.00 0.00 C ATOM 0 H ILE A 8 4.107 3.404 5.234 1.00 0.00 H new ATOM 0 HA ILE A 8 2.281 3.116 7.463 1.00 0.00 H new ATOM 0 HB ILE A 8 4.358 3.104 8.815 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.485 2.943 7.150 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.508 4.077 6.239 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.350 1.055 7.872 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.572 1.011 7.813 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.504 1.355 6.336 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.054 5.251 7.727 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.369 5.560 8.207 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.361 4.409 9.133 1.00 0.00 H new ATOM 124 N GLU A 9 3.724 5.954 6.689 1.00 0.00 N ATOM 125 CA GLU A 9 3.738 7.387 6.962 1.00 0.00 C ATOM 126 C GLU A 9 2.336 7.977 6.844 1.00 0.00 C ATOM 127 O GLU A 9 2.001 8.951 7.519 1.00 0.00 O ATOM 128 CB GLU A 9 4.687 8.102 5.999 1.00 0.00 C ATOM 129 CG GLU A 9 4.604 9.617 6.076 1.00 0.00 C ATOM 130 CD GLU A 9 5.916 10.292 5.725 1.00 0.00 C ATOM 131 OE1 GLU A 9 6.700 10.582 6.654 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.160 10.530 4.524 1.00 0.00 O ATOM 0 H GLU A 9 4.217 5.681 5.839 1.00 0.00 H new ATOM 0 HA GLU A 9 4.090 7.533 7.983 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.710 7.791 6.212 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.464 7.786 4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.826 9.969 5.399 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.307 9.910 7.083 1.00 0.00 H new ATOM 139 N PHE A 10 1.519 7.380 5.982 1.00 0.00 N ATOM 140 CA PHE A 10 0.154 7.847 5.773 1.00 0.00 C ATOM 141 C PHE A 10 -0.800 7.205 6.777 1.00 0.00 C ATOM 142 O PHE A 10 -1.610 7.888 7.404 1.00 0.00 O ATOM 143 CB PHE A 10 -0.303 7.533 4.347 1.00 0.00 C ATOM 144 CG PHE A 10 -0.031 8.643 3.373 1.00 0.00 C ATOM 145 CD1 PHE A 10 -0.762 9.820 3.421 1.00 0.00 C ATOM 146 CD2 PHE A 10 0.955 8.511 2.409 1.00 0.00 C ATOM 147 CE1 PHE A 10 -0.514 10.843 2.526 1.00 0.00 C ATOM 148 CE2 PHE A 10 1.208 9.531 1.511 1.00 0.00 C ATOM 149 CZ PHE A 10 0.473 10.698 1.570 1.00 0.00 C ATOM 0 H PHE A 10 1.779 6.572 5.417 1.00 0.00 H new ATOM 0 HA PHE A 10 0.139 8.927 5.922 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.199 6.628 4.004 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.372 7.321 4.355 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.534 9.939 4.167 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.533 7.600 2.358 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.091 11.755 2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.980 9.415 0.764 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.669 11.497 0.870 1.00 0.00 H new ATOM 159 N SER A 11 -0.697 5.888 6.924 1.00 0.00 N ATOM 160 CA SER A 11 -1.552 5.152 7.848 1.00 0.00 C ATOM 161 C SER A 11 -1.358 5.646 9.278 1.00 0.00 C ATOM 162 O SER A 11 -2.282 5.609 10.091 1.00 0.00 O ATOM 163 CB SER A 11 -1.254 3.654 7.769 1.00 0.00 C ATOM 164 OG SER A 11 -1.643 2.993 8.960 1.00 0.00 O ATOM 0 H SER A 11 -0.030 5.309 6.415 1.00 0.00 H new ATOM 0 HA SER A 11 -2.589 5.324 7.560 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.781 3.220 6.920 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.189 3.501 7.596 1.00 0.00 H new ATOM 0 HG SER A 11 -1.443 2.037 8.883 1.00 0.00 H new ATOM 170 N SER A 12 -0.149 6.110 9.579 1.00 0.00 N ATOM 171 CA SER A 12 0.170 6.608 10.911 1.00 0.00 C ATOM 172 C SER A 12 -0.246 8.069 11.059 1.00 0.00 C ATOM 173 O SER A 12 -0.940 8.437 12.007 1.00 0.00 O ATOM 174 CB SER A 12 1.667 6.461 11.190 1.00 0.00 C ATOM 175 OG SER A 12 2.014 7.046 12.433 1.00 0.00 O ATOM 0 H SER A 12 0.626 6.151 8.917 1.00 0.00 H new ATOM 0 HA SER A 12 -0.387 6.014 11.636 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.937 5.405 11.193 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.237 6.934 10.390 1.00 0.00 H new ATOM 0 HG SER A 12 2.975 6.937 12.589 1.00 0.00 H new ATOM 181 N LYS A 13 0.185 8.898 10.114 1.00 0.00 N ATOM 182 CA LYS A 13 -0.142 10.319 10.135 1.00 0.00 C ATOM 183 C LYS A 13 -1.646 10.529 10.277 1.00 0.00 C ATOM 184 O LYS A 13 -2.092 11.446 10.967 1.00 0.00 O ATOM 185 CB LYS A 13 0.361 10.998 8.859 1.00 0.00 C ATOM 186 CG LYS A 13 0.100 12.494 8.823 1.00 0.00 C ATOM 187 CD LYS A 13 1.254 13.276 9.426 1.00 0.00 C ATOM 188 CE LYS A 13 1.101 13.424 10.932 1.00 0.00 C ATOM 189 NZ LYS A 13 1.864 14.590 11.456 1.00 0.00 N ATOM 0 H LYS A 13 0.762 8.610 9.324 1.00 0.00 H new ATOM 0 HA LYS A 13 0.352 10.768 10.997 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.432 10.822 8.762 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.118 10.533 7.997 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.057 12.812 7.792 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.817 12.718 9.369 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.193 12.770 9.203 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.306 14.263 8.966 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.046 13.540 11.180 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.446 12.514 11.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.734 14.656 12.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.874 14.468 11.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.518 15.462 11.007 1.00 0.00 H new ATOM 203 N PHE A 14 -2.423 9.674 9.621 1.00 0.00 N ATOM 204 CA PHE A 14 -3.877 9.766 9.675 1.00 0.00 C ATOM 205 C PHE A 14 -4.360 11.089 9.087 1.00 0.00 C ATOM 206 O PHE A 14 -5.324 11.680 9.574 1.00 0.00 O ATOM 207 CB PHE A 14 -4.365 9.628 11.119 1.00 0.00 C ATOM 208 CG PHE A 14 -5.730 9.012 11.234 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.789 9.735 11.761 1.00 0.00 C ATOM 210 CD2 PHE A 14 -5.956 7.711 10.814 1.00 0.00 C ATOM 211 CE1 PHE A 14 -8.046 9.170 11.868 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.210 7.141 10.919 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.257 7.872 11.446 1.00 0.00 C ATOM 0 H PHE A 14 -2.070 8.909 9.046 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.290 8.951 9.080 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.653 9.021 11.678 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.379 10.613 11.585 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.630 10.751 12.092 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.142 7.135 10.399 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.863 9.743 12.281 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.372 6.125 10.590 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.239 7.429 11.528 1.00 0.00 H new TER 223 PHE A 14