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+ 155:sc= -0.0736 (180deg=-0.274) USER MOD Single : A 3 ASN : amide:sc= 0.7 K(o=0.7,f=0) USER MOD Single : A 4 THR OG1 : rot -54:sc= 0.84 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 1.473 -0.131 -0.427 1.00 0.00 N ATOM 2 CA MET A 1 2.341 -0.263 -1.592 1.00 0.00 C ATOM 3 C MET A 1 3.426 -1.307 -1.346 1.00 0.00 C ATOM 4 O MET A 1 4.502 -1.248 -1.939 1.00 0.00 O ATOM 5 CB MET A 1 2.981 1.084 -1.933 1.00 0.00 C ATOM 6 CG MET A 1 2.050 2.029 -2.675 1.00 0.00 C ATOM 7 SD MET A 1 2.796 3.642 -2.980 1.00 0.00 S ATOM 8 CE MET A 1 2.493 3.829 -4.735 1.00 0.00 C ATOM 0 H1 MET A 1 1.041 0.815 -0.422 1.00 0.00 H new ATOM 0 H2 MET A 1 0.726 -0.853 -0.467 1.00 0.00 H new ATOM 0 H3 MET A 1 2.033 -0.260 0.440 1.00 0.00 H new ATOM 0 HA MET A 1 1.731 -0.590 -2.434 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.313 1.563 -1.012 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.870 0.911 -2.540 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.765 1.579 -3.626 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.135 2.160 -2.097 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.898 4.782 -5.075 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.977 3.016 -5.276 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.420 3.803 -4.924 1.00 0.00 H new ATOM 18 N GLU A 2 3.134 -2.262 -0.468 1.00 0.00 N ATOM 19 CA GLU A 2 4.086 -3.318 -0.144 1.00 0.00 C ATOM 20 C GLU A 2 5.398 -2.729 0.368 1.00 0.00 C ATOM 21 O GLU A 2 6.479 -3.202 0.022 1.00 0.00 O ATOM 22 CB GLU A 2 4.351 -4.190 -1.372 1.00 0.00 C ATOM 23 CG GLU A 2 3.088 -4.601 -2.111 1.00 0.00 C ATOM 24 CD GLU A 2 2.093 -5.313 -1.215 1.00 0.00 C ATOM 25 OE1 GLU A 2 2.495 -6.276 -0.530 1.00 0.00 O ATOM 26 OE2 GLU A 2 0.913 -4.906 -1.200 1.00 0.00 O ATOM 0 H GLU A 2 2.247 -2.326 0.031 1.00 0.00 H new ATOM 0 HA GLU A 2 3.652 -3.934 0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.003 -3.649 -2.058 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.888 -5.086 -1.062 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.617 -3.716 -2.539 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.354 -5.254 -2.943 1.00 0.00 H new ATOM 33 N ASN A 3 5.292 -1.694 1.195 1.00 0.00 N ATOM 34 CA ASN A 3 6.469 -1.039 1.754 1.00 0.00 C ATOM 35 C ASN A 3 6.250 -0.687 3.223 1.00 0.00 C ATOM 36 O ASN A 3 5.180 -0.937 3.780 1.00 0.00 O ATOM 37 CB ASN A 3 6.802 0.225 0.959 1.00 0.00 C ATOM 38 CG ASN A 3 7.722 -0.055 -0.213 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.907 0.279 -0.180 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.179 -0.670 -1.258 1.00 0.00 N ATOM 0 H ASN A 3 4.404 -1.291 1.493 1.00 0.00 H new ATOM 0 HA ASN A 3 7.306 -1.733 1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.879 0.675 0.593 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.271 0.954 1.620 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.749 -0.884 -2.077 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.192 -0.928 -1.242 1.00 0.00 H new ATOM 47 N THR A 4 7.270 -0.105 3.845 1.00 0.00 N ATOM 48 CA THR A 4 7.190 0.282 5.248 1.00 0.00 C ATOM 49 C THR A 4 7.724 1.693 5.461 1.00 0.00 C ATOM 50 O THR A 4 8.485 1.945 6.395 1.00 0.00 O ATOM 51 CB THR A 4 7.975 -0.693 6.145 1.00 0.00 C ATOM 52 OG1 THR A 4 7.842 -0.311 7.518 1.00 0.00 O ATOM 53 CG2 THR A 4 9.447 -0.716 5.760 1.00 0.00 C ATOM 0 H THR A 4 8.162 0.109 3.399 1.00 0.00 H new ATOM 0 HA THR A 4 6.136 0.250 5.525 1.00 0.00 H new ATOM 0 HB THR A 4 7.563 -1.692 6.005 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.105 0.627 7.624 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.981 -1.412 6.407 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.547 -1.036 4.723 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.869 0.283 5.874 1.00 0.00 H new ATOM 61 N SER A 5 7.321 2.612 4.588 1.00 0.00 N ATOM 62 CA SER A 5 7.763 3.999 4.680 1.00 0.00 C ATOM 63 C SER A 5 6.638 4.953 4.291 1.00 0.00 C ATOM 64 O SER A 5 6.284 5.855 5.051 1.00 0.00 O ATOM 65 CB SER A 5 8.977 4.230 3.779 1.00 0.00 C ATOM 66 OG SER A 5 8.992 5.553 3.271 1.00 0.00 O ATOM 0 H SER A 5 6.690 2.421 3.810 1.00 0.00 H new ATOM 0 HA SER A 5 8.044 4.198 5.714 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.892 4.043 4.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.960 3.520 2.952 1.00 0.00 H new ATOM 0 HG SER A 5 9.779 5.675 2.700 1.00 0.00 H new ATOM 72 N ILE A 6 6.081 4.748 3.102 1.00 0.00 N ATOM 73 CA ILE A 6 4.996 5.590 2.613 1.00 0.00 C ATOM 74 C ILE A 6 3.654 5.142 3.181 1.00 0.00 C ATOM 75 O ILE A 6 2.898 5.946 3.728 1.00 0.00 O ATOM 76 CB ILE A 6 4.921 5.572 1.074 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.246 6.042 0.472 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.774 6.447 0.590 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.369 5.765 -1.010 1.00 0.00 C ATOM 0 H ILE A 6 6.363 4.007 2.460 1.00 0.00 H new ATOM 0 HA ILE A 6 5.208 6.605 2.947 1.00 0.00 H new ATOM 0 HB ILE A 6 4.736 4.549 0.746 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.354 7.113 0.643 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.067 5.551 0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.734 6.424 -0.499 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.834 6.072 0.996 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.931 7.472 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.333 6.125 -1.369 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.293 4.692 -1.187 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.569 6.278 -1.544 1.00 0.00 H new ATOM 91 N THR A 7 3.362 3.851 3.050 1.00 0.00 N ATOM 92 CA THR A 7 2.112 3.295 3.551 1.00 0.00 C ATOM 93 C THR A 7 1.979 3.506 5.055 1.00 0.00 C ATOM 94 O THR A 7 0.872 3.643 5.577 1.00 0.00 O ATOM 95 CB THR A 7 2.004 1.790 3.244 1.00 0.00 C ATOM 96 OG1 THR A 7 0.689 1.319 3.560 1.00 0.00 O ATOM 97 CG2 THR A 7 3.035 1.000 4.037 1.00 0.00 C ATOM 0 H THR A 7 3.975 3.171 2.601 1.00 0.00 H new ATOM 0 HA THR A 7 1.305 3.822 3.041 1.00 0.00 H new ATOM 0 HB THR A 7 2.197 1.644 2.181 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.628 0.361 3.361 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.939 -0.060 3.803 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.036 1.341 3.773 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.869 1.153 5.103 1.00 0.00 H new ATOM 105 N ILE A 8 3.114 3.534 5.746 1.00 0.00 N ATOM 106 CA ILE A 8 3.124 3.730 7.190 1.00 0.00 C ATOM 107 C ILE A 8 3.103 5.214 7.543 1.00 0.00 C ATOM 108 O ILE A 8 2.537 5.611 8.560 1.00 0.00 O ATOM 109 CB ILE A 8 4.358 3.077 7.839 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.639 3.745 7.335 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.382 1.584 7.548 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.113 4.883 8.212 1.00 0.00 C ATOM 0 H ILE A 8 4.038 3.423 5.329 1.00 0.00 H new ATOM 0 HA ILE A 8 2.225 3.253 7.579 1.00 0.00 H new ATOM 0 HB ILE A 8 4.299 3.215 8.919 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.428 2.996 7.268 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.470 4.121 6.326 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.260 1.137 8.013 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.482 1.120 7.951 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.421 1.424 6.471 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.025 5.309 7.794 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.342 5.652 8.259 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.314 4.509 9.216 1.00 0.00 H new ATOM 124 N GLU A 9 3.722 6.027 6.694 1.00 0.00 N ATOM 125 CA GLU A 9 3.773 7.468 6.916 1.00 0.00 C ATOM 126 C GLU A 9 2.377 8.079 6.844 1.00 0.00 C ATOM 127 O GLU A 9 2.077 9.052 7.537 1.00 0.00 O ATOM 128 CB GLU A 9 4.687 8.133 5.885 1.00 0.00 C ATOM 129 CG GLU A 9 4.627 9.651 5.908 1.00 0.00 C ATOM 130 CD GLU A 9 5.681 10.290 5.025 1.00 0.00 C ATOM 131 OE1 GLU A 9 5.310 11.084 4.135 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.879 9.997 5.226 1.00 0.00 O ATOM 0 H GLU A 9 4.195 5.713 5.846 1.00 0.00 H new ATOM 0 HA GLU A 9 4.176 7.642 7.914 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.714 7.816 6.064 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.414 7.782 4.890 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.639 9.977 5.582 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.756 10.000 6.932 1.00 0.00 H new ATOM 139 N PHE A 10 1.528 7.502 6.000 1.00 0.00 N ATOM 140 CA PHE A 10 0.164 7.991 5.836 1.00 0.00 C ATOM 141 C PHE A 10 -0.769 7.354 6.862 1.00 0.00 C ATOM 142 O PHE A 10 -1.551 8.043 7.517 1.00 0.00 O ATOM 143 CB PHE A 10 -0.339 7.696 4.421 1.00 0.00 C ATOM 144 CG PHE A 10 -1.631 8.386 4.088 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.832 7.918 4.593 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.643 9.503 3.268 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.023 8.551 4.289 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.830 10.141 2.960 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.021 9.664 3.470 1.00 0.00 C ATOM 0 H PHE A 10 1.760 6.696 5.420 1.00 0.00 H new ATOM 0 HA PHE A 10 0.169 9.069 5.995 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.422 8.001 3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.471 6.620 4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.839 7.048 5.232 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.714 9.879 2.865 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.953 8.176 4.691 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.826 11.012 2.321 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.950 10.160 3.229 1.00 0.00 H new ATOM 159 N SER A 11 -0.681 6.035 6.995 1.00 0.00 N ATOM 160 CA SER A 11 -1.520 5.304 7.938 1.00 0.00 C ATOM 161 C SER A 11 -1.289 5.794 9.364 1.00 0.00 C ATOM 162 O SER A 11 -2.173 5.701 10.215 1.00 0.00 O ATOM 163 CB SER A 11 -1.235 3.803 7.849 1.00 0.00 C ATOM 164 OG SER A 11 -2.036 3.077 8.766 1.00 0.00 O ATOM 0 H SER A 11 -0.037 5.450 6.462 1.00 0.00 H new ATOM 0 HA SER A 11 -2.562 5.485 7.675 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.428 3.452 6.835 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.181 3.617 8.055 1.00 0.00 H new ATOM 0 HG SER A 11 -1.837 2.121 8.689 1.00 0.00 H new ATOM 170 N SER A 12 -0.093 6.317 9.617 1.00 0.00 N ATOM 171 CA SER A 12 0.258 6.819 10.940 1.00 0.00 C ATOM 172 C SER A 12 -0.136 8.285 11.087 1.00 0.00 C ATOM 173 O SER A 12 -0.759 8.678 12.074 1.00 0.00 O ATOM 174 CB SER A 12 1.758 6.654 11.190 1.00 0.00 C ATOM 175 OG SER A 12 2.128 7.198 12.445 1.00 0.00 O ATOM 0 H SER A 12 0.649 6.404 8.923 1.00 0.00 H new ATOM 0 HA SER A 12 -0.292 6.237 11.680 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.021 5.597 11.156 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.319 7.148 10.396 1.00 0.00 H new ATOM 0 HG SER A 12 3.091 7.079 12.582 1.00 0.00 H new ATOM 181 N LYS A 13 0.231 9.092 10.097 1.00 0.00 N ATOM 182 CA LYS A 13 -0.083 10.515 10.112 1.00 0.00 C ATOM 183 C LYS A 13 -1.578 10.740 10.314 1.00 0.00 C ATOM 184 O LYS A 13 -1.988 11.574 11.122 1.00 0.00 O ATOM 185 CB LYS A 13 0.371 11.173 8.808 1.00 0.00 C ATOM 186 CG LYS A 13 1.800 11.687 8.851 1.00 0.00 C ATOM 187 CD LYS A 13 1.868 13.099 9.408 1.00 0.00 C ATOM 188 CE LYS A 13 1.976 13.095 10.925 1.00 0.00 C ATOM 189 NZ LYS A 13 2.660 14.316 11.435 1.00 0.00 N ATOM 0 H LYS A 13 0.747 8.784 9.273 1.00 0.00 H new ATOM 0 HA LYS A 13 0.451 10.970 10.946 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.277 10.452 7.996 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.298 12.002 8.577 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.408 11.023 9.465 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.224 11.670 7.847 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.727 13.618 8.982 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.979 13.653 9.107 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.979 13.029 11.360 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.524 12.210 11.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.714 14.276 12.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.621 14.366 11.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.123 15.160 11.149 1.00 0.00 H new ATOM 203 N PHE A 14 -2.390 9.990 9.575 1.00 0.00 N ATOM 204 CA PHE A 14 -3.840 10.107 9.673 1.00 0.00 C ATOM 205 C PHE A 14 -4.529 8.983 8.906 1.00 0.00 C ATOM 206 O PHE A 14 -4.219 8.731 7.743 1.00 0.00 O ATOM 207 CB PHE A 14 -4.300 11.464 9.136 1.00 0.00 C ATOM 208 CG PHE A 14 -5.780 11.689 9.266 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.634 11.390 8.217 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.316 12.199 10.437 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.996 11.597 8.333 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.677 12.408 10.560 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.518 12.105 9.507 1.00 0.00 C ATOM 0 H PHE A 14 -2.068 9.295 8.902 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.116 10.027 10.724 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.772 12.255 9.669 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.019 11.545 8.086 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.231 10.991 7.298 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.663 12.436 11.264 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.651 11.362 7.507 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.082 12.808 11.478 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.582 12.265 9.601 1.00 0.00 H new TER 223 PHE A 14