USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 86 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 4 THR OG1 : rot 34:sc= 0.199 USER MOD Single : A 6 MET CE :methyl -126:sc= -0.292 (180deg=-1.68) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0909 USER MOD Single : A 11 CYS SG : rot 23:sc= 0.562 USER MOD Single : A 12 MET CE :methyl -175:sc= -1.23 (180deg=-1.34) USER MOD Single : A 13 ASN : amide:sc= -0.632! K(o=-0.63!,f=-1.7) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc=-0.00618 X(o=-0.0062,f=-0.088) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 10.911 3.760 -2.959 1.00 0.95 N ATOM 35 CA THR A 4 12.278 4.218 -2.831 1.00 1.37 C ATOM 36 C THR A 4 12.820 3.847 -1.459 1.00 1.34 C ATOM 37 O THR A 4 12.218 4.187 -0.439 1.00 1.80 O ATOM 38 CB THR A 4 12.380 5.734 -3.033 1.00 1.87 C ATOM 39 OG1 THR A 4 11.687 6.113 -4.233 1.00 2.23 O ATOM 40 CG2 THR A 4 13.836 6.178 -3.115 1.00 1.90 C ATOM 0 HA THR A 4 12.871 3.731 -3.605 1.00 1.37 H new ATOM 0 HB THR A 4 11.920 6.225 -2.176 1.00 1.87 H new ATOM 0 HG1 THR A 4 10.912 5.528 -4.362 1.00 2.23 H new ATOM 0 HG21 THR A 4 13.880 7.258 -3.258 1.00 1.90 H new ATOM 0 HG22 THR A 4 14.350 5.914 -2.191 1.00 1.90 H new ATOM 0 HG23 THR A 4 14.321 5.681 -3.955 1.00 1.90 H new ATOM 48 N ASP A 5 13.944 3.133 -1.448 1.00 1.13 N ATOM 49 CA ASP A 5 14.550 2.617 -0.214 1.00 1.23 C ATOM 50 C ASP A 5 13.627 1.607 0.450 1.00 1.01 C ATOM 51 O ASP A 5 13.773 1.289 1.633 1.00 1.21 O ATOM 52 CB ASP A 5 14.869 3.745 0.775 1.00 1.49 C ATOM 53 CG ASP A 5 15.968 4.667 0.297 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.138 4.229 0.245 1.00 2.06 O ATOM 55 OD2 ASP A 5 15.666 5.826 -0.057 1.00 2.82 O ATOM 0 H ASP A 5 14.463 2.894 -2.293 1.00 1.13 H new ATOM 0 HA ASP A 5 15.485 2.130 -0.492 1.00 1.23 H new ATOM 0 HB2 ASP A 5 13.966 4.329 0.953 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.160 3.309 1.731 1.00 1.49 H new ATOM 60 N MET A 6 12.688 1.092 -0.326 1.00 0.76 N ATOM 61 CA MET A 6 11.695 0.168 0.170 1.00 0.60 C ATOM 62 C MET A 6 11.771 -1.153 -0.578 1.00 0.63 C ATOM 63 O MET A 6 12.081 -1.180 -1.768 1.00 0.75 O ATOM 64 CB MET A 6 10.302 0.766 -0.003 1.00 0.50 C ATOM 65 CG MET A 6 9.554 0.890 1.304 1.00 0.42 C ATOM 66 SD MET A 6 10.099 2.288 2.300 1.00 1.06 S ATOM 67 CE MET A 6 9.459 3.649 1.331 1.00 0.98 C ATOM 0 H MET A 6 12.597 1.306 -1.319 1.00 0.76 H new ATOM 0 HA MET A 6 11.890 -0.013 1.227 1.00 0.60 H new ATOM 0 HB2 MET A 6 10.388 1.751 -0.462 1.00 0.50 H new ATOM 0 HB3 MET A 6 9.727 0.144 -0.689 1.00 0.50 H new ATOM 0 HG2 MET A 6 8.489 0.992 1.098 1.00 0.42 H new ATOM 0 HG3 MET A 6 9.681 -0.028 1.877 1.00 0.42 H new ATOM 0 HE1 MET A 6 10.266 4.346 1.105 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.038 3.267 0.401 1.00 0.98 H new ATOM 0 HE3 MET A 6 8.682 4.164 1.896 1.00 0.98 H new ATOM 77 N SER A 7 11.489 -2.243 0.117 1.00 0.69 N ATOM 78 CA SER A 7 11.379 -3.527 -0.511 1.00 0.85 C ATOM 79 C SER A 7 9.965 -3.667 -1.048 1.00 0.85 C ATOM 80 O SER A 7 9.136 -2.768 -0.885 1.00 1.44 O ATOM 81 CB SER A 7 11.700 -4.636 0.495 1.00 1.10 C ATOM 82 OG SER A 7 11.754 -5.907 -0.132 1.00 1.67 O ATOM 0 H SER A 7 11.333 -2.252 1.125 1.00 0.69 H new ATOM 0 HA SER A 7 12.092 -3.615 -1.331 1.00 0.85 H new ATOM 0 HB2 SER A 7 12.655 -4.426 0.977 1.00 1.10 H new ATOM 0 HB3 SER A 7 10.943 -4.648 1.279 1.00 1.10 H new ATOM 0 HG SER A 7 11.962 -6.593 0.536 1.00 1.67 H new ATOM 88 N ASP A 8 9.686 -4.795 -1.648 1.00 0.60 N ATOM 89 CA ASP A 8 8.416 -4.998 -2.336 1.00 0.55 C ATOM 90 C ASP A 8 7.272 -5.085 -1.333 1.00 0.60 C ATOM 91 O ASP A 8 6.209 -4.495 -1.540 1.00 0.62 O ATOM 92 CB ASP A 8 8.456 -6.247 -3.230 1.00 0.76 C ATOM 93 CG ASP A 8 8.313 -7.549 -2.466 1.00 1.29 C ATOM 94 OD1 ASP A 8 9.224 -7.883 -1.680 1.00 1.94 O ATOM 95 OD2 ASP A 8 7.292 -8.244 -2.644 1.00 1.84 O ATOM 0 H ASP A 8 10.317 -5.596 -1.680 1.00 0.60 H new ATOM 0 HA ASP A 8 8.244 -4.137 -2.982 1.00 0.55 H new ATOM 0 HB2 ASP A 8 7.657 -6.180 -3.969 1.00 0.76 H new ATOM 0 HB3 ASP A 8 9.398 -6.260 -3.779 1.00 0.76 H new ATOM 100 N LEU A 9 7.502 -5.797 -0.234 1.00 0.76 N ATOM 101 CA LEU A 9 6.509 -5.910 0.823 1.00 0.92 C ATOM 102 C LEU A 9 6.409 -4.599 1.592 1.00 0.88 C ATOM 103 O LEU A 9 5.315 -4.115 1.870 1.00 0.95 O ATOM 104 CB LEU A 9 6.856 -7.052 1.784 1.00 1.14 C ATOM 105 CG LEU A 9 5.844 -7.266 2.915 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.505 -7.721 2.358 1.00 1.44 C ATOM 107 CD2 LEU A 9 6.372 -8.265 3.930 1.00 1.55 C ATOM 0 H LEU A 9 8.369 -6.304 -0.054 1.00 0.76 H new ATOM 0 HA LEU A 9 5.547 -6.130 0.361 1.00 0.92 H new ATOM 0 HB2 LEU A 9 6.943 -7.976 1.213 1.00 1.14 H new ATOM 0 HB3 LEU A 9 7.834 -6.855 2.222 1.00 1.14 H new ATOM 0 HG LEU A 9 5.696 -6.313 3.423 1.00 1.35 H new ATOM 0 HD11 LEU A 9 3.801 -7.867 3.177 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.118 -6.963 1.677 1.00 1.44 H new ATOM 0 HD13 LEU A 9 4.635 -8.660 1.819 1.00 1.44 H new ATOM 0 HD21 LEU A 9 5.637 -8.401 4.723 1.00 1.55 H new ATOM 0 HD22 LEU A 9 6.556 -9.220 3.438 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.303 -7.892 4.358 1.00 1.55 H new ATOM 119 N GLU A 10 7.561 -4.018 1.906 1.00 0.80 N ATOM 120 CA GLU A 10 7.613 -2.782 2.675 1.00 0.76 C ATOM 121 C GLU A 10 6.925 -1.648 1.915 1.00 0.66 C ATOM 122 O GLU A 10 6.249 -0.804 2.505 1.00 0.73 O ATOM 123 CB GLU A 10 9.063 -2.411 2.991 1.00 0.75 C ATOM 124 CG GLU A 10 9.192 -1.307 4.027 1.00 0.98 C ATOM 125 CD GLU A 10 8.585 -1.693 5.360 1.00 1.70 C ATOM 126 OE1 GLU A 10 7.363 -1.515 5.538 1.00 2.65 O ATOM 127 OE2 GLU A 10 9.325 -2.179 6.233 1.00 1.71 O ATOM 0 H GLU A 10 8.474 -4.385 1.638 1.00 0.80 H new ATOM 0 HA GLU A 10 7.083 -2.938 3.614 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.587 -3.297 3.348 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.558 -2.096 2.072 1.00 0.75 H new ATOM 0 HG2 GLU A 10 10.246 -1.065 4.167 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.704 -0.405 3.656 1.00 0.98 H new ATOM 134 N CYS A 11 7.086 -1.648 0.598 1.00 0.55 N ATOM 135 CA CYS A 11 6.430 -0.661 -0.244 1.00 0.51 C ATOM 136 C CYS A 11 4.922 -0.828 -0.160 1.00 0.68 C ATOM 137 O CYS A 11 4.185 0.149 -0.064 1.00 0.77 O ATOM 138 CB CYS A 11 6.888 -0.785 -1.697 1.00 0.44 C ATOM 139 SG CYS A 11 6.290 0.557 -2.774 1.00 0.55 S ATOM 0 H CYS A 11 7.664 -2.319 0.092 1.00 0.55 H new ATOM 0 HA CYS A 11 6.705 0.330 0.116 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.978 -0.802 -1.724 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.544 -1.739 -2.096 1.00 0.44 H new ATOM 0 HG CYS A 11 5.995 1.596 -2.050 1.00 0.55 H new ATOM 144 N MET A 12 4.468 -2.073 -0.158 1.00 0.78 N ATOM 145 CA MET A 12 3.046 -2.351 -0.071 1.00 0.98 C ATOM 146 C MET A 12 2.516 -2.000 1.311 1.00 1.07 C ATOM 147 O MET A 12 1.341 -1.688 1.463 1.00 1.23 O ATOM 148 CB MET A 12 2.751 -3.811 -0.406 1.00 1.11 C ATOM 149 CG MET A 12 3.042 -4.165 -1.855 1.00 1.09 C ATOM 150 SD MET A 12 2.467 -5.811 -2.302 1.00 1.28 S ATOM 151 CE MET A 12 3.508 -6.821 -1.252 1.00 1.27 C ATOM 0 H MET A 12 5.061 -2.901 -0.215 1.00 0.78 H new ATOM 0 HA MET A 12 2.535 -1.728 -0.805 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.345 -4.453 0.244 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.703 -4.022 -0.191 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.567 -3.431 -2.506 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.116 -4.100 -2.031 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.337 -7.874 -1.475 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.555 -6.577 -1.434 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.267 -6.628 -0.207 1.00 1.27 H new ATOM 161 N ASN A 13 3.384 -2.034 2.309 1.00 0.99 N ATOM 162 CA ASN A 13 3.004 -1.640 3.661 1.00 1.06 C ATOM 163 C ASN A 13 2.579 -0.176 3.695 1.00 1.03 C ATOM 164 O ASN A 13 1.422 0.136 3.974 1.00 1.18 O ATOM 165 CB ASN A 13 4.149 -1.858 4.657 1.00 1.05 C ATOM 166 CG ASN A 13 4.422 -3.320 4.948 1.00 1.18 C ATOM 167 OD1 ASN A 13 3.529 -4.164 4.889 1.00 1.35 O ATOM 168 ND2 ASN A 13 5.664 -3.622 5.285 1.00 1.27 N ATOM 0 H ASN A 13 4.355 -2.329 2.211 1.00 0.99 H new ATOM 0 HA ASN A 13 2.165 -2.271 3.955 1.00 1.06 H new ATOM 0 HB2 ASN A 13 5.056 -1.398 4.264 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.911 -1.347 5.590 1.00 1.05 H new ATOM 0 HD21 ASN A 13 5.912 -4.586 5.508 1.00 1.27 H new ATOM 0 HD22 ASN A 13 6.375 -2.891 5.322 1.00 1.27 H new ATOM 175 N PHE A 14 3.507 0.721 3.381 1.00 0.87 N ATOM 176 CA PHE A 14 3.233 2.150 3.480 1.00 0.88 C ATOM 177 C PHE A 14 2.230 2.595 2.412 1.00 0.96 C ATOM 178 O PHE A 14 1.497 3.567 2.601 1.00 1.07 O ATOM 179 CB PHE A 14 4.536 2.976 3.382 1.00 0.76 C ATOM 180 CG PHE A 14 5.018 3.265 1.981 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.850 2.368 1.325 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.629 4.415 1.316 1.00 0.82 C ATOM 183 CE1 PHE A 14 6.286 2.617 0.039 1.00 0.93 C ATOM 184 CE2 PHE A 14 5.062 4.665 0.026 1.00 0.92 C ATOM 185 CZ PHE A 14 5.916 3.828 -0.590 1.00 0.94 C ATOM 0 H PHE A 14 4.446 0.488 3.059 1.00 0.87 H new ATOM 0 HA PHE A 14 2.789 2.333 4.459 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.384 3.924 3.898 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.324 2.445 3.916 1.00 0.76 H new ATOM 0 HD1 PHE A 14 6.160 1.464 1.827 1.00 0.81 H new ATOM 0 HD2 PHE A 14 3.981 5.124 1.809 1.00 0.82 H new ATOM 0 HE1 PHE A 14 6.901 1.897 -0.479 1.00 0.93 H new ATOM 0 HE2 PHE A 14 4.710 5.544 -0.493 1.00 0.92 H new ATOM 0 HZ PHE A 14 6.317 4.080 -1.561 1.00 0.94 H new ATOM 195 N CYS A 15 2.194 1.877 1.296 1.00 0.97 N ATOM 196 CA CYS A 15 1.350 2.260 0.169 1.00 1.10 C ATOM 197 C CYS A 15 -0.075 1.716 0.310 1.00 1.28 C ATOM 198 O CYS A 15 -1.038 2.373 -0.088 1.00 1.46 O ATOM 199 CB CYS A 15 1.978 1.762 -1.137 1.00 1.03 C ATOM 200 SG CYS A 15 1.226 2.435 -2.652 1.00 1.21 S ATOM 0 H CYS A 15 2.738 1.027 1.146 1.00 0.97 H new ATOM 0 HA CYS A 15 1.283 3.348 0.155 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.039 2.013 -1.132 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.908 0.675 -1.166 1.00 1.03 H new ATOM 0 HG CYS A 15 1.836 1.949 -3.692 1.00 1.21 H new ATOM 205 N HIS A 16 -0.219 0.526 0.888 1.00 1.30 N ATOM 206 CA HIS A 16 -1.529 -0.125 0.957 1.00 1.50 C ATOM 207 C HIS A 16 -2.167 0.020 2.334 1.00 1.52 C ATOM 208 O HIS A 16 -3.219 -0.560 2.593 1.00 1.95 O ATOM 209 CB HIS A 16 -1.436 -1.608 0.586 1.00 1.62 C ATOM 210 CG HIS A 16 -1.098 -1.859 -0.852 1.00 1.96 C ATOM 211 ND1 HIS A 16 -0.652 -3.076 -1.316 1.00 2.72 N ATOM 212 CD2 HIS A 16 -1.167 -1.049 -1.933 1.00 2.07 C ATOM 213 CE1 HIS A 16 -0.460 -3.003 -2.620 1.00 3.13 C ATOM 214 NE2 HIS A 16 -0.767 -1.784 -3.020 1.00 2.81 N ATOM 0 H HIS A 16 0.543 -0.003 1.311 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.164 0.382 0.231 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.681 -2.082 1.214 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.387 -2.089 0.814 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -1.479 -0.015 -1.939 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -0.111 -3.806 -3.253 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -0.715 -1.444 -3.980 1.00 2.81 H new