USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=7 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 29:sc= 0.258 USER MOD Single : A 6 MET CE :methyl 134:sc= -0.186 (180deg=-0.913) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 40:sc= 0.0237 USER MOD Single : A 12 MET CE :methyl 179:sc= -1.18 (180deg=-1.19) USER MOD Single : A 13 ASN : amide:sc= 0.951 K(o=0.95,f=-1) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.145 F(o=-2.5,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 11.600 3.896 -2.829 1.00 0.95 N ATOM 35 CA THR A 4 13.025 4.137 -2.934 1.00 1.37 C ATOM 36 C THR A 4 13.738 3.449 -1.779 1.00 1.34 C ATOM 37 O THR A 4 13.567 3.836 -0.622 1.00 1.80 O ATOM 38 CB THR A 4 13.343 5.636 -2.919 1.00 1.87 C ATOM 39 OG1 THR A 4 12.443 6.339 -3.792 1.00 2.23 O ATOM 40 CG2 THR A 4 14.779 5.893 -3.351 1.00 1.90 C ATOM 0 HA THR A 4 13.372 3.731 -3.884 1.00 1.37 H new ATOM 0 HB THR A 4 13.218 5.999 -1.899 1.00 1.87 H new ATOM 0 HG1 THR A 4 11.591 5.857 -3.840 1.00 2.23 H new ATOM 0 HG21 THR A 4 14.979 6.964 -3.332 1.00 1.90 H new ATOM 0 HG22 THR A 4 15.461 5.384 -2.669 1.00 1.90 H new ATOM 0 HG23 THR A 4 14.928 5.514 -4.362 1.00 1.90 H new ATOM 48 N ASP A 5 14.488 2.399 -2.109 1.00 1.13 N ATOM 49 CA ASP A 5 15.171 1.547 -1.125 1.00 1.23 C ATOM 50 C ASP A 5 14.171 0.636 -0.407 1.00 1.01 C ATOM 51 O ASP A 5 14.513 -0.470 0.021 1.00 1.21 O ATOM 52 CB ASP A 5 15.973 2.383 -0.117 1.00 1.49 C ATOM 53 CG ASP A 5 16.745 1.529 0.866 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.881 1.120 0.543 1.00 2.82 O ATOM 55 OD2 ASP A 5 16.218 1.260 1.968 1.00 2.06 O ATOM 0 H ASP A 5 14.643 2.109 -3.075 1.00 1.13 H new ATOM 0 HA ASP A 5 15.878 0.918 -1.666 1.00 1.23 H new ATOM 0 HB2 ASP A 5 16.668 3.027 -0.656 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.293 3.035 0.431 1.00 1.49 H new ATOM 60 N MET A 6 12.934 1.114 -0.298 1.00 0.76 N ATOM 61 CA MET A 6 11.834 0.361 0.279 1.00 0.60 C ATOM 62 C MET A 6 11.650 -0.952 -0.471 1.00 0.63 C ATOM 63 O MET A 6 11.435 -0.952 -1.683 1.00 0.75 O ATOM 64 CB MET A 6 10.562 1.193 0.183 1.00 0.50 C ATOM 65 CG MET A 6 9.495 0.802 1.175 1.00 0.42 C ATOM 66 SD MET A 6 9.871 1.352 2.846 1.00 1.06 S ATOM 67 CE MET A 6 9.747 3.124 2.631 1.00 0.98 C ATOM 0 H MET A 6 12.669 2.047 -0.613 1.00 0.76 H new ATOM 0 HA MET A 6 12.052 0.139 1.324 1.00 0.60 H new ATOM 0 HB2 MET A 6 10.815 2.243 0.332 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.157 1.103 -0.825 1.00 0.50 H new ATOM 0 HG2 MET A 6 8.541 1.226 0.863 1.00 0.42 H new ATOM 0 HG3 MET A 6 9.379 -0.282 1.170 1.00 0.42 H new ATOM 0 HE1 MET A 6 9.164 3.550 3.448 1.00 0.98 H new ATOM 0 HE2 MET A 6 10.745 3.561 2.632 1.00 0.98 H new ATOM 0 HE3 MET A 6 9.256 3.342 1.683 1.00 0.98 H new ATOM 77 N SER A 7 11.717 -2.058 0.251 1.00 0.69 N ATOM 78 CA SER A 7 11.760 -3.370 -0.368 1.00 0.85 C ATOM 79 C SER A 7 10.371 -3.990 -0.499 1.00 0.85 C ATOM 80 O SER A 7 9.786 -4.427 0.489 1.00 1.44 O ATOM 81 CB SER A 7 12.682 -4.287 0.436 1.00 1.10 C ATOM 82 OG SER A 7 13.962 -3.693 0.587 1.00 1.67 O ATOM 0 H SER A 7 11.743 -2.072 1.271 1.00 0.69 H new ATOM 0 HA SER A 7 12.152 -3.251 -1.378 1.00 0.85 H new ATOM 0 HB2 SER A 7 12.247 -4.482 1.416 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.778 -5.249 -0.067 1.00 1.10 H new ATOM 0 HG SER A 7 14.541 -4.290 1.105 1.00 1.67 H new ATOM 88 N ASP A 8 9.869 -3.963 -1.737 1.00 0.60 N ATOM 89 CA ASP A 8 8.639 -4.651 -2.184 1.00 0.55 C ATOM 90 C ASP A 8 7.504 -4.618 -1.169 1.00 0.60 C ATOM 91 O ASP A 8 6.608 -3.778 -1.246 1.00 0.62 O ATOM 92 CB ASP A 8 8.936 -6.109 -2.560 1.00 0.76 C ATOM 93 CG ASP A 8 9.675 -6.244 -3.876 1.00 1.29 C ATOM 94 OD1 ASP A 8 9.012 -6.325 -4.931 1.00 1.84 O ATOM 95 OD2 ASP A 8 10.924 -6.255 -3.868 1.00 1.94 O ATOM 0 H ASP A 8 10.320 -3.443 -2.490 1.00 0.60 H new ATOM 0 HA ASP A 8 8.301 -4.093 -3.057 1.00 0.55 H new ATOM 0 HB2 ASP A 8 9.528 -6.569 -1.769 1.00 0.76 H new ATOM 0 HB3 ASP A 8 7.998 -6.661 -2.618 1.00 0.76 H new ATOM 100 N LEU A 9 7.564 -5.543 -0.227 1.00 0.76 N ATOM 101 CA LEU A 9 6.519 -5.728 0.772 1.00 0.92 C ATOM 102 C LEU A 9 6.274 -4.441 1.549 1.00 0.88 C ATOM 103 O LEU A 9 5.129 -4.020 1.727 1.00 0.95 O ATOM 104 CB LEU A 9 6.907 -6.851 1.735 1.00 1.14 C ATOM 105 CG LEU A 9 5.889 -7.150 2.837 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.585 -7.657 2.243 1.00 1.44 C ATOM 107 CD2 LEU A 9 6.458 -8.161 3.818 1.00 1.55 C ATOM 0 H LEU A 9 8.344 -6.193 -0.131 1.00 0.76 H new ATOM 0 HA LEU A 9 5.598 -5.998 0.255 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.071 -7.761 1.158 1.00 1.14 H new ATOM 0 HB3 LEU A 9 7.858 -6.594 2.202 1.00 1.14 H new ATOM 0 HG LEU A 9 5.679 -6.224 3.373 1.00 1.35 H new ATOM 0 HD11 LEU A 9 3.876 -7.863 3.045 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.170 -6.900 1.577 1.00 1.44 H new ATOM 0 HD13 LEU A 9 4.773 -8.572 1.681 1.00 1.44 H new ATOM 0 HD21 LEU A 9 5.724 -8.365 4.597 1.00 1.55 H new ATOM 0 HD22 LEU A 9 6.695 -9.086 3.291 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.365 -7.759 4.270 1.00 1.55 H new ATOM 119 N GLU A 10 7.353 -3.811 1.988 1.00 0.80 N ATOM 120 CA GLU A 10 7.251 -2.586 2.765 1.00 0.76 C ATOM 121 C GLU A 10 6.658 -1.464 1.914 1.00 0.66 C ATOM 122 O GLU A 10 5.973 -0.572 2.424 1.00 0.73 O ATOM 123 CB GLU A 10 8.622 -2.177 3.303 1.00 0.75 C ATOM 124 CG GLU A 10 8.547 -1.220 4.482 1.00 0.98 C ATOM 125 CD GLU A 10 7.734 -1.771 5.638 1.00 1.70 C ATOM 126 OE1 GLU A 10 6.496 -1.614 5.629 1.00 2.65 O ATOM 127 OE2 GLU A 10 8.330 -2.352 6.570 1.00 1.71 O ATOM 0 H GLU A 10 8.308 -4.127 1.820 1.00 0.80 H new ATOM 0 HA GLU A 10 6.588 -2.769 3.611 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.167 -3.071 3.605 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.194 -1.710 2.501 1.00 0.75 H new ATOM 0 HG2 GLU A 10 9.556 -0.997 4.828 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.108 -0.278 4.152 1.00 0.98 H new ATOM 134 N CYS A 11 6.903 -1.526 0.607 1.00 0.55 N ATOM 135 CA CYS A 11 6.351 -0.541 -0.311 1.00 0.51 C ATOM 136 C CYS A 11 4.840 -0.651 -0.340 1.00 0.68 C ATOM 137 O CYS A 11 4.144 0.347 -0.201 1.00 0.77 O ATOM 138 CB CYS A 11 6.905 -0.705 -1.728 1.00 0.44 C ATOM 139 SG CYS A 11 6.239 0.506 -2.921 1.00 0.55 S ATOM 0 H CYS A 11 7.477 -2.244 0.165 1.00 0.55 H new ATOM 0 HA CYS A 11 6.645 0.444 0.050 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.991 -0.612 -1.697 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.681 -1.711 -2.082 1.00 0.44 H new ATOM 0 HG CYS A 11 6.154 1.672 -2.354 1.00 0.55 H new ATOM 144 N MET A 12 4.336 -1.870 -0.490 1.00 0.78 N ATOM 145 CA MET A 12 2.895 -2.096 -0.536 1.00 0.98 C ATOM 146 C MET A 12 2.231 -1.606 0.740 1.00 1.07 C ATOM 147 O MET A 12 1.118 -1.095 0.703 1.00 1.23 O ATOM 148 CB MET A 12 2.582 -3.576 -0.769 1.00 1.11 C ATOM 149 CG MET A 12 3.097 -4.099 -2.101 1.00 1.09 C ATOM 150 SD MET A 12 2.507 -5.763 -2.478 1.00 1.28 S ATOM 151 CE MET A 12 3.204 -6.695 -1.117 1.00 1.27 C ATOM 0 H MET A 12 4.900 -2.715 -0.582 1.00 0.78 H new ATOM 0 HA MET A 12 2.492 -1.526 -1.373 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.020 -4.164 0.038 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.503 -3.724 -0.722 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.788 -3.421 -2.896 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.187 -4.100 -2.088 1.00 1.09 H new ATOM 0 HE1 MET A 12 2.910 -7.741 -1.204 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.291 -6.621 -1.144 1.00 1.27 H new ATOM 0 HE3 MET A 12 2.836 -6.292 -0.174 1.00 1.27 H new ATOM 161 N ASN A 13 2.930 -1.735 1.861 1.00 0.99 N ATOM 162 CA ASN A 13 2.416 -1.257 3.141 1.00 1.06 C ATOM 163 C ASN A 13 2.143 0.249 3.103 1.00 1.03 C ATOM 164 O ASN A 13 1.002 0.680 3.290 1.00 1.18 O ATOM 165 CB ASN A 13 3.385 -1.582 4.282 1.00 1.05 C ATOM 166 CG ASN A 13 3.425 -3.061 4.629 1.00 1.18 C ATOM 167 OD1 ASN A 13 2.432 -3.778 4.491 1.00 1.35 O ATOM 168 ND2 ASN A 13 4.573 -3.525 5.098 1.00 1.27 N ATOM 0 H ASN A 13 3.853 -2.166 1.911 1.00 0.99 H new ATOM 0 HA ASN A 13 1.475 -1.775 3.324 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.386 -1.253 4.005 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.097 -1.015 5.167 1.00 1.05 H new ATOM 0 HD21 ASN A 13 4.657 -4.507 5.359 1.00 1.27 H new ATOM 0 HD22 ASN A 13 5.373 -2.900 5.198 1.00 1.27 H new ATOM 175 N PHE A 14 3.169 1.053 2.830 1.00 0.87 N ATOM 176 CA PHE A 14 2.997 2.506 2.832 1.00 0.88 C ATOM 177 C PHE A 14 2.259 2.964 1.571 1.00 0.96 C ATOM 178 O PHE A 14 1.799 4.100 1.482 1.00 1.07 O ATOM 179 CB PHE A 14 4.349 3.235 2.975 1.00 0.76 C ATOM 180 CG PHE A 14 5.097 3.470 1.688 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.992 2.533 1.201 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.917 4.649 0.977 1.00 0.82 C ATOM 183 CE1 PHE A 14 6.681 2.760 0.026 1.00 0.93 C ATOM 184 CE2 PHE A 14 5.606 4.881 -0.198 1.00 0.92 C ATOM 185 CZ PHE A 14 6.491 3.935 -0.673 1.00 0.94 C ATOM 0 H PHE A 14 4.111 0.732 2.608 1.00 0.87 H new ATOM 0 HA PHE A 14 2.391 2.768 3.699 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.174 4.198 3.455 1.00 0.76 H new ATOM 0 HB3 PHE A 14 4.985 2.656 3.645 1.00 0.76 H new ATOM 0 HD1 PHE A 14 6.153 1.615 1.746 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.229 5.395 1.347 1.00 0.82 H new ATOM 0 HE1 PHE A 14 7.370 2.017 -0.347 1.00 0.93 H new ATOM 0 HE2 PHE A 14 5.452 5.800 -0.743 1.00 0.92 H new ATOM 0 HZ PHE A 14 7.034 4.113 -1.590 1.00 0.94 H new ATOM 195 N CYS A 15 2.150 2.070 0.596 1.00 0.97 N ATOM 196 CA CYS A 15 1.454 2.375 -0.647 1.00 1.10 C ATOM 197 C CYS A 15 -0.051 2.166 -0.508 1.00 1.28 C ATOM 198 O CYS A 15 -0.843 3.034 -0.880 1.00 1.46 O ATOM 199 CB CYS A 15 1.996 1.503 -1.782 1.00 1.03 C ATOM 200 SG CYS A 15 1.363 1.937 -3.434 1.00 1.21 S ATOM 0 H CYS A 15 2.535 1.127 0.643 1.00 0.97 H new ATOM 0 HA CYS A 15 1.631 3.425 -0.879 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.083 1.576 -1.792 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.749 0.462 -1.574 1.00 1.03 H new ATOM 0 HG CYS A 15 1.884 1.142 -4.321 1.00 1.21 H new ATOM 205 N HIS A 16 -0.451 1.015 0.033 1.00 1.30 N ATOM 206 CA HIS A 16 -1.864 0.667 0.094 1.00 1.50 C ATOM 207 C HIS A 16 -2.583 1.509 1.147 1.00 1.52 C ATOM 208 O HIS A 16 -3.784 1.747 1.042 1.00 1.95 O ATOM 209 CB HIS A 16 -2.052 -0.851 0.330 1.00 1.62 C ATOM 210 CG HIS A 16 -2.038 -1.312 1.762 1.00 1.96 C ATOM 211 ND1 HIS A 16 -1.023 -1.428 2.645 1.00 2.72 N flip ATOM 212 CD2 HIS A 16 -3.159 -1.775 2.416 1.00 2.07 C flip ATOM 213 CE1 HIS A 16 -1.541 -1.950 3.804 1.00 3.13 C flip ATOM 214 NE2 HIS A 16 -2.833 -2.150 3.637 1.00 2.81 N flip ATOM 0 H HIS A 16 0.178 0.317 0.430 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.319 0.897 -0.869 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -3.000 -1.151 -0.116 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -1.265 -1.380 -0.207 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -4.152 -1.823 1.993 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -0.982 -2.162 4.704 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -3.472 -2.531 4.335 1.00 2.81 H new