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+ 159:sc= 0.161 (180deg=-0.219) USER MOD Single : A 3 ASN : amide:sc= 0.0779 X(o=0.078,f=0) USER MOD Single : A 4 THR OG1 : rot -58:sc= 0.907 USER MOD Single : A 5 SER OG : rot 180:sc= -0.151 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= -0.158 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.590 -0.119 -0.173 1.00 0.00 N ATOM 2 CA MET A 1 2.446 -0.097 -1.354 1.00 0.00 C ATOM 3 C MET A 1 3.531 -1.164 -1.258 1.00 0.00 C ATOM 4 O MET A 1 4.600 -1.030 -1.853 1.00 0.00 O ATOM 5 CB MET A 1 3.085 1.283 -1.521 1.00 0.00 C ATOM 6 CG MET A 1 2.174 2.297 -2.194 1.00 0.00 C ATOM 7 SD MET A 1 1.141 3.192 -1.018 1.00 0.00 S ATOM 8 CE MET A 1 0.503 4.504 -2.057 1.00 0.00 C ATOM 0 H1 MET A 1 1.107 0.797 -0.078 1.00 0.00 H new ATOM 0 H2 MET A 1 0.883 -0.875 -0.271 1.00 0.00 H new ATOM 0 H3 MET A 1 2.170 -0.294 0.673 1.00 0.00 H new ATOM 0 HA MET A 1 1.827 -0.311 -2.225 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.375 1.661 -0.541 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.999 1.183 -2.107 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.780 3.009 -2.754 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.537 1.785 -2.915 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.156 5.145 -1.471 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.332 5.095 -2.447 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.056 4.072 -2.887 1.00 0.00 H new ATOM 18 N GLU A 2 3.249 -2.224 -0.506 1.00 0.00 N ATOM 19 CA GLU A 2 4.203 -3.313 -0.333 1.00 0.00 C ATOM 20 C GLU A 2 5.498 -2.807 0.297 1.00 0.00 C ATOM 21 O GLU A 2 6.566 -3.382 0.091 1.00 0.00 O ATOM 22 CB GLU A 2 4.503 -3.977 -1.679 1.00 0.00 C ATOM 23 CG GLU A 2 3.258 -4.316 -2.481 1.00 0.00 C ATOM 24 CD GLU A 2 3.582 -4.923 -3.832 1.00 0.00 C ATOM 25 OE1 GLU A 2 4.780 -5.124 -4.121 1.00 0.00 O ATOM 26 OE2 GLU A 2 2.636 -5.197 -4.601 1.00 0.00 O ATOM 0 H GLU A 2 2.368 -2.351 -0.007 1.00 0.00 H new ATOM 0 HA GLU A 2 3.757 -4.049 0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.136 -3.314 -2.269 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.073 -4.890 -1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.642 -5.013 -1.912 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.666 -3.412 -2.625 1.00 0.00 H new ATOM 33 N ASN A 3 5.393 -1.727 1.064 1.00 0.00 N ATOM 34 CA ASN A 3 6.556 -1.142 1.723 1.00 0.00 C ATOM 35 C ASN A 3 6.232 -0.770 3.167 1.00 0.00 C ATOM 36 O ASN A 3 5.111 -0.968 3.635 1.00 0.00 O ATOM 37 CB ASN A 3 7.031 0.096 0.960 1.00 0.00 C ATOM 38 CG ASN A 3 7.878 -0.258 -0.247 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.021 -0.694 -0.111 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.319 -0.072 -1.437 1.00 0.00 N ATOM 0 H ASN A 3 4.516 -1.239 1.245 1.00 0.00 H new ATOM 0 HA ASN A 3 7.353 -1.886 1.728 1.00 0.00 H new ATOM 0 HB2 ASN A 3 6.165 0.674 0.636 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.607 0.734 1.630 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.840 -0.293 -2.285 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.368 0.292 -1.503 1.00 0.00 H new ATOM 47 N THR A 4 7.223 -0.228 3.869 1.00 0.00 N ATOM 48 CA THR A 4 7.045 0.171 5.259 1.00 0.00 C ATOM 49 C THR A 4 7.605 1.568 5.506 1.00 0.00 C ATOM 50 O THR A 4 8.334 1.793 6.471 1.00 0.00 O ATOM 51 CB THR A 4 7.728 -0.820 6.220 1.00 0.00 C ATOM 52 OG1 THR A 4 7.523 -0.408 7.576 1.00 0.00 O ATOM 53 CG2 THR A 4 9.219 -0.913 5.933 1.00 0.00 C ATOM 0 H THR A 4 8.157 -0.056 3.497 1.00 0.00 H new ATOM 0 HA THR A 4 5.972 0.173 5.452 1.00 0.00 H new ATOM 0 HB THR A 4 7.283 -1.803 6.068 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.878 0.497 7.700 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.679 -1.619 6.624 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.372 -1.255 4.910 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.676 0.069 6.059 1.00 0.00 H new ATOM 61 N SER A 5 7.257 2.503 4.627 1.00 0.00 N ATOM 62 CA SER A 5 7.728 3.878 4.749 1.00 0.00 C ATOM 63 C SER A 5 6.648 4.862 4.309 1.00 0.00 C ATOM 64 O SER A 5 6.280 5.770 5.055 1.00 0.00 O ATOM 65 CB SER A 5 8.992 4.082 3.912 1.00 0.00 C ATOM 66 OG SER A 5 8.750 3.797 2.545 1.00 0.00 O ATOM 0 H SER A 5 6.651 2.334 3.824 1.00 0.00 H new ATOM 0 HA SER A 5 7.961 4.066 5.797 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.339 5.110 4.016 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.787 3.437 4.286 1.00 0.00 H new ATOM 0 HG SER A 5 9.573 3.937 2.031 1.00 0.00 H new ATOM 72 N ILE A 6 6.146 4.675 3.093 1.00 0.00 N ATOM 73 CA ILE A 6 5.108 5.545 2.554 1.00 0.00 C ATOM 74 C ILE A 6 3.731 5.146 3.074 1.00 0.00 C ATOM 75 O ILE A 6 2.977 5.981 3.573 1.00 0.00 O ATOM 76 CB ILE A 6 5.092 5.515 1.014 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.499 5.753 0.463 1.00 0.00 C ATOM 78 CG2 ILE A 6 4.123 6.556 0.474 1.00 0.00 C ATOM 79 CD1 ILE A 6 7.069 7.106 0.825 1.00 0.00 C ATOM 0 H ILE A 6 6.441 3.929 2.463 1.00 0.00 H new ATOM 0 HA ILE A 6 5.340 6.557 2.887 1.00 0.00 H new ATOM 0 HB ILE A 6 4.756 4.531 0.688 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.164 4.975 0.839 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.477 5.656 -0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.123 6.523 -0.615 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.119 6.345 0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.431 7.547 0.806 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.068 7.205 0.401 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.426 7.890 0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.124 7.199 1.910 1.00 0.00 H new ATOM 91 N THR A 7 3.409 3.861 2.954 1.00 0.00 N ATOM 92 CA THR A 7 2.123 3.350 3.412 1.00 0.00 C ATOM 93 C THR A 7 1.952 3.557 4.912 1.00 0.00 C ATOM 94 O THR A 7 0.841 3.775 5.396 1.00 0.00 O ATOM 95 CB THR A 7 1.968 1.852 3.091 1.00 0.00 C ATOM 96 OG1 THR A 7 0.651 1.410 3.439 1.00 0.00 O ATOM 97 CG2 THR A 7 3.001 1.027 3.844 1.00 0.00 C ATOM 0 H THR A 7 4.021 3.156 2.544 1.00 0.00 H new ATOM 0 HA THR A 7 1.353 3.910 2.881 1.00 0.00 H new ATOM 0 HB THR A 7 2.126 1.714 2.021 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.560 0.457 3.230 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.872 -0.028 3.601 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.002 1.346 3.555 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.870 1.171 4.916 1.00 0.00 H new ATOM 105 N ILE A 8 3.059 3.487 5.644 1.00 0.00 N ATOM 106 CA ILE A 8 3.030 3.669 7.090 1.00 0.00 C ATOM 107 C ILE A 8 3.021 5.149 7.459 1.00 0.00 C ATOM 108 O ILE A 8 2.430 5.545 8.463 1.00 0.00 O ATOM 109 CB ILE A 8 4.236 2.991 7.767 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.541 3.639 7.301 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.243 1.500 7.466 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.027 4.743 8.214 1.00 0.00 C ATOM 0 H ILE A 8 3.986 3.306 5.260 1.00 0.00 H new ATOM 0 HA ILE A 8 2.112 3.202 7.448 1.00 0.00 H new ATOM 0 HB ILE A 8 4.150 3.124 8.845 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.312 2.872 7.229 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.399 4.043 6.299 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.101 1.035 7.951 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.325 1.049 7.842 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.308 1.347 6.389 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.956 5.157 7.822 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.274 5.529 8.267 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.202 4.340 9.211 1.00 0.00 H new ATOM 124 N GLU A 9 3.679 5.961 6.638 1.00 0.00 N ATOM 125 CA GLU A 9 3.745 7.398 6.877 1.00 0.00 C ATOM 126 C GLU A 9 2.360 8.031 6.779 1.00 0.00 C ATOM 127 O GLU A 9 2.058 9.002 7.473 1.00 0.00 O ATOM 128 CB GLU A 9 4.692 8.062 5.875 1.00 0.00 C ATOM 129 CG GLU A 9 4.652 9.580 5.913 1.00 0.00 C ATOM 130 CD GLU A 9 5.702 10.214 5.021 1.00 0.00 C ATOM 131 OE1 GLU A 9 6.633 10.848 5.560 1.00 0.00 O ATOM 132 OE2 GLU A 9 5.592 10.076 3.784 1.00 0.00 O ATOM 0 H GLU A 9 4.174 5.649 5.802 1.00 0.00 H new ATOM 0 HA GLU A 9 4.127 7.554 7.886 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.710 7.729 6.075 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.438 7.725 4.870 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.664 9.921 5.604 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.800 9.918 6.939 1.00 0.00 H new ATOM 139 N PHE A 10 1.521 7.473 5.913 1.00 0.00 N ATOM 140 CA PHE A 10 0.168 7.982 5.722 1.00 0.00 C ATOM 141 C PHE A 10 -0.792 7.368 6.738 1.00 0.00 C ATOM 142 O PHE A 10 -1.691 8.041 7.244 1.00 0.00 O ATOM 143 CB PHE A 10 -0.317 7.684 4.302 1.00 0.00 C ATOM 144 CG PHE A 10 -1.391 8.620 3.827 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.729 8.285 3.962 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.064 9.834 3.245 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.720 9.144 3.525 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.050 10.698 2.807 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.380 10.352 2.948 1.00 0.00 C ATOM 0 H PHE A 10 1.754 6.668 5.332 1.00 0.00 H new ATOM 0 HA PHE A 10 0.188 9.061 5.872 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.530 7.739 3.618 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.693 6.662 4.262 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.000 7.342 4.414 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.026 10.109 3.132 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.759 8.871 3.635 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.781 11.642 2.356 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.153 11.025 2.608 1.00 0.00 H new ATOM 159 N SER A 11 -0.595 6.087 7.031 1.00 0.00 N ATOM 160 CA SER A 11 -1.445 5.381 7.982 1.00 0.00 C ATOM 161 C SER A 11 -1.238 5.916 9.396 1.00 0.00 C ATOM 162 O SER A 11 -2.134 5.840 10.237 1.00 0.00 O ATOM 163 CB SER A 11 -1.151 3.880 7.945 1.00 0.00 C ATOM 164 OG SER A 11 -2.031 3.210 7.060 1.00 0.00 O ATOM 0 H SER A 11 0.146 5.517 6.623 1.00 0.00 H new ATOM 0 HA SER A 11 -2.484 5.548 7.697 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.120 3.716 7.631 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.250 3.462 8.947 1.00 0.00 H new ATOM 0 HG SER A 11 -1.822 2.253 7.053 1.00 0.00 H new ATOM 170 N SER A 12 -0.051 6.457 9.650 1.00 0.00 N ATOM 171 CA SER A 12 0.276 7.001 10.963 1.00 0.00 C ATOM 172 C SER A 12 -0.136 8.467 11.061 1.00 0.00 C ATOM 173 O SER A 12 -0.693 8.902 12.069 1.00 0.00 O ATOM 174 CB SER A 12 1.774 6.862 11.238 1.00 0.00 C ATOM 175 OG SER A 12 2.479 8.018 10.820 1.00 0.00 O ATOM 0 H SER A 12 0.700 6.530 8.964 1.00 0.00 H new ATOM 0 HA SER A 12 -0.278 6.434 11.712 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.938 6.698 12.303 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.163 5.987 10.717 1.00 0.00 H new ATOM 0 HG SER A 12 3.434 7.905 11.008 1.00 0.00 H new ATOM 181 N LYS A 13 0.142 9.225 10.006 1.00 0.00 N ATOM 182 CA LYS A 13 -0.200 10.642 9.970 1.00 0.00 C ATOM 183 C LYS A 13 -1.683 10.852 10.260 1.00 0.00 C ATOM 184 O LYS A 13 -2.054 11.724 11.046 1.00 0.00 O ATOM 185 CB LYS A 13 0.152 11.238 8.605 1.00 0.00 C ATOM 186 CG LYS A 13 -0.155 12.721 8.491 1.00 0.00 C ATOM 187 CD LYS A 13 0.664 13.378 7.393 1.00 0.00 C ATOM 188 CE LYS A 13 0.155 12.995 6.012 1.00 0.00 C ATOM 189 NZ LYS A 13 -0.977 13.860 5.579 1.00 0.00 N ATOM 0 H LYS A 13 0.604 8.881 9.164 1.00 0.00 H new ATOM 0 HA LYS A 13 0.379 11.149 10.742 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.213 11.079 8.411 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.397 10.701 7.831 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.217 12.859 8.286 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.052 13.210 9.443 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.626 14.461 7.508 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.709 13.083 7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.968 13.073 5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.166 11.953 6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.296 13.567 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.763 13.766 6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.664 14.851 5.547 1.00 0.00 H new ATOM 203 N PHE A 14 -2.526 10.046 9.623 1.00 0.00 N ATOM 204 CA PHE A 14 -3.968 10.143 9.814 1.00 0.00 C ATOM 205 C PHE A 14 -4.598 8.757 9.916 1.00 0.00 C ATOM 206 O PHE A 14 -4.104 7.796 9.328 1.00 0.00 O ATOM 207 CB PHE A 14 -4.605 10.922 8.661 1.00 0.00 C ATOM 208 CG PHE A 14 -6.107 10.921 8.695 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.839 10.611 7.560 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.786 11.231 9.862 1.00 0.00 C ATOM 211 CE1 PHE A 14 -8.220 10.610 7.588 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.168 11.231 9.896 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.886 10.921 8.757 1.00 0.00 C ATOM 0 H PHE A 14 -2.235 9.318 8.970 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.151 10.675 10.748 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.250 11.952 8.689 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.271 10.495 7.716 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.324 10.367 6.643 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.230 11.475 10.755 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.778 10.366 6.696 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.686 11.473 10.812 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.966 10.922 8.781 1.00 0.00 H new TER 223 PHE A 14