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 27:sc= 0.09 USER MOD Single : A 6 MET CE :methyl -157:sc= -0.167 (180deg=-0.908) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc=-0.00273 USER MOD Single : A 12 MET CE :methyl 177:sc= -1.38 (180deg=-1.4) USER MOD Single : A 13 ASN : amide:sc= 0.0906 K(o=0.091,f=-1.1) USER MOD Single : A 15 CYS SG : rot -20:sc= 0.0384 USER MOD Single : A 16 HIS : no HD1:sc=-0.00376 X(o=-0.0038,f=-0.0059) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 11.529 3.827 -2.647 1.00 0.95 N ATOM 35 CA THR A 4 12.915 4.243 -2.572 1.00 1.37 C ATOM 36 C THR A 4 13.648 3.459 -1.489 1.00 1.34 C ATOM 37 O THR A 4 13.497 3.739 -0.296 1.00 1.80 O ATOM 38 CB THR A 4 13.029 5.749 -2.302 1.00 1.87 C ATOM 39 OG1 THR A 4 12.308 6.482 -3.307 1.00 2.23 O ATOM 40 CG2 THR A 4 14.483 6.190 -2.292 1.00 1.90 C ATOM 0 HA THR A 4 13.379 4.035 -3.536 1.00 1.37 H new ATOM 0 HB THR A 4 12.599 5.954 -1.322 1.00 1.87 H new ATOM 0 HG1 THR A 4 11.585 5.925 -3.663 1.00 2.23 H new ATOM 0 HG21 THR A 4 14.537 7.261 -2.099 1.00 1.90 H new ATOM 0 HG22 THR A 4 15.021 5.653 -1.511 1.00 1.90 H new ATOM 0 HG23 THR A 4 14.936 5.973 -3.259 1.00 1.90 H new ATOM 48 N ASP A 5 14.402 2.449 -1.921 1.00 1.13 N ATOM 49 CA ASP A 5 15.177 1.597 -1.017 1.00 1.23 C ATOM 50 C ASP A 5 14.255 0.859 -0.058 1.00 1.01 C ATOM 51 O ASP A 5 14.654 0.484 1.043 1.00 1.21 O ATOM 52 CB ASP A 5 16.209 2.417 -0.233 1.00 1.49 C ATOM 53 CG ASP A 5 17.298 2.993 -1.116 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.566 2.415 -2.189 1.00 2.82 O ATOM 55 OD2 ASP A 5 17.892 4.031 -0.746 1.00 2.06 O ATOM 0 H ASP A 5 14.493 2.198 -2.905 1.00 1.13 H new ATOM 0 HA ASP A 5 15.712 0.866 -1.624 1.00 1.23 H new ATOM 0 HB2 ASP A 5 15.701 3.230 0.286 1.00 1.49 H new ATOM 0 HB3 ASP A 5 16.663 1.786 0.531 1.00 1.49 H new ATOM 60 N MET A 6 13.021 0.648 -0.491 1.00 0.76 N ATOM 61 CA MET A 6 12.027 -0.018 0.320 1.00 0.60 C ATOM 62 C MET A 6 11.751 -1.410 -0.239 1.00 0.63 C ATOM 63 O MET A 6 11.820 -1.621 -1.450 1.00 0.75 O ATOM 64 CB MET A 6 10.748 0.816 0.343 1.00 0.50 C ATOM 65 CG MET A 6 9.797 0.420 1.442 1.00 0.42 C ATOM 66 SD MET A 6 8.322 1.449 1.506 1.00 1.06 S ATOM 67 CE MET A 6 9.051 3.055 1.789 1.00 0.98 C ATOM 0 H MET A 6 12.687 0.934 -1.411 1.00 0.76 H new ATOM 0 HA MET A 6 12.397 -0.123 1.340 1.00 0.60 H new ATOM 0 HB2 MET A 6 11.010 1.867 0.461 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.242 0.719 -0.618 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.501 -0.620 1.301 1.00 0.42 H new ATOM 0 HG3 MET A 6 10.314 0.477 2.400 1.00 0.42 H new ATOM 0 HE1 MET A 6 8.314 3.713 2.249 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.910 2.953 2.452 1.00 0.98 H new ATOM 0 HE3 MET A 6 9.374 3.480 0.839 1.00 0.98 H new ATOM 77 N SER A 7 11.435 -2.355 0.635 1.00 0.69 N ATOM 78 CA SER A 7 11.234 -3.731 0.223 1.00 0.85 C ATOM 79 C SER A 7 9.774 -3.981 -0.136 1.00 0.85 C ATOM 80 O SER A 7 8.919 -4.010 0.741 1.00 1.44 O ATOM 81 CB SER A 7 11.691 -4.686 1.329 1.00 1.10 C ATOM 82 OG SER A 7 13.072 -4.514 1.612 1.00 1.67 O ATOM 0 H SER A 7 11.313 -2.191 1.634 1.00 0.69 H new ATOM 0 HA SER A 7 11.835 -3.917 -0.667 1.00 0.85 H new ATOM 0 HB2 SER A 7 11.106 -4.509 2.232 1.00 1.10 H new ATOM 0 HB3 SER A 7 11.504 -5.716 1.025 1.00 1.10 H new ATOM 0 HG SER A 7 13.340 -5.133 2.323 1.00 1.67 H new ATOM 88 N ASP A 8 9.536 -4.061 -1.447 1.00 0.60 N ATOM 89 CA ASP A 8 8.260 -4.474 -2.080 1.00 0.55 C ATOM 90 C ASP A 8 7.023 -4.345 -1.193 1.00 0.60 C ATOM 91 O ASP A 8 6.239 -3.406 -1.332 1.00 0.62 O ATOM 92 CB ASP A 8 8.361 -5.919 -2.575 1.00 0.76 C ATOM 93 CG ASP A 8 9.428 -6.105 -3.634 1.00 1.29 C ATOM 94 OD1 ASP A 8 9.190 -5.718 -4.797 1.00 1.84 O ATOM 95 OD2 ASP A 8 10.508 -6.633 -3.304 1.00 1.94 O ATOM 0 H ASP A 8 10.253 -3.832 -2.136 1.00 0.60 H new ATOM 0 HA ASP A 8 8.120 -3.774 -2.904 1.00 0.55 H new ATOM 0 HB2 ASP A 8 8.577 -6.573 -1.730 1.00 0.76 H new ATOM 0 HB3 ASP A 8 7.397 -6.228 -2.979 1.00 0.76 H new ATOM 100 N LEU A 9 6.857 -5.305 -0.290 1.00 0.76 N ATOM 101 CA LEU A 9 5.667 -5.395 0.553 1.00 0.92 C ATOM 102 C LEU A 9 5.461 -4.115 1.355 1.00 0.88 C ATOM 103 O LEU A 9 4.345 -3.604 1.447 1.00 0.95 O ATOM 104 CB LEU A 9 5.783 -6.593 1.500 1.00 1.14 C ATOM 105 CG LEU A 9 4.569 -6.843 2.398 1.00 1.35 C ATOM 106 CD1 LEU A 9 3.339 -7.173 1.566 1.00 1.44 C ATOM 107 CD2 LEU A 9 4.864 -7.964 3.381 1.00 1.55 C ATOM 0 H LEU A 9 7.541 -6.042 -0.121 1.00 0.76 H new ATOM 0 HA LEU A 9 4.802 -5.531 -0.097 1.00 0.92 H new ATOM 0 HB2 LEU A 9 5.963 -7.488 0.905 1.00 1.14 H new ATOM 0 HB3 LEU A 9 6.658 -6.450 2.134 1.00 1.14 H new ATOM 0 HG LEU A 9 4.363 -5.931 2.959 1.00 1.35 H new ATOM 0 HD11 LEU A 9 2.489 -7.347 2.226 1.00 1.44 H new ATOM 0 HD12 LEU A 9 3.116 -6.340 0.899 1.00 1.44 H new ATOM 0 HD13 LEU A 9 3.529 -8.069 0.976 1.00 1.44 H new ATOM 0 HD21 LEU A 9 3.992 -8.132 4.014 1.00 1.55 H new ATOM 0 HD22 LEU A 9 5.096 -8.877 2.833 1.00 1.55 H new ATOM 0 HD23 LEU A 9 5.716 -7.688 4.002 1.00 1.55 H new ATOM 119 N GLU A 10 6.547 -3.587 1.901 1.00 0.80 N ATOM 120 CA GLU A 10 6.489 -2.380 2.708 1.00 0.76 C ATOM 121 C GLU A 10 6.013 -1.205 1.861 1.00 0.66 C ATOM 122 O GLU A 10 5.293 -0.324 2.333 1.00 0.73 O ATOM 123 CB GLU A 10 7.865 -2.064 3.291 1.00 0.75 C ATOM 124 CG GLU A 10 7.808 -1.163 4.511 1.00 0.98 C ATOM 125 CD GLU A 10 7.182 -1.852 5.704 1.00 1.70 C ATOM 126 OE1 GLU A 10 5.938 -1.950 5.760 1.00 2.65 O ATOM 127 OE2 GLU A 10 7.934 -2.296 6.597 1.00 1.71 O ATOM 0 H GLU A 10 7.483 -3.979 1.798 1.00 0.80 H new ATOM 0 HA GLU A 10 5.785 -2.544 3.524 1.00 0.76 H new ATOM 0 HB2 GLU A 10 8.361 -2.997 3.560 1.00 0.75 H new ATOM 0 HB3 GLU A 10 8.476 -1.588 2.524 1.00 0.75 H new ATOM 0 HG2 GLU A 10 8.817 -0.840 4.769 1.00 0.98 H new ATOM 0 HG3 GLU A 10 7.237 -0.266 4.271 1.00 0.98 H new ATOM 134 N CYS A 11 6.413 -1.216 0.597 1.00 0.55 N ATOM 135 CA CYS A 11 6.036 -0.169 -0.336 1.00 0.51 C ATOM 136 C CYS A 11 4.533 -0.190 -0.568 1.00 0.68 C ATOM 137 O CYS A 11 3.884 0.852 -0.631 1.00 0.77 O ATOM 138 CB CYS A 11 6.778 -0.356 -1.658 1.00 0.44 C ATOM 139 SG CYS A 11 6.525 0.981 -2.868 1.00 0.55 S ATOM 0 H CYS A 11 7.002 -1.945 0.194 1.00 0.55 H new ATOM 0 HA CYS A 11 6.310 0.797 0.087 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.845 -0.443 -1.451 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.462 -1.298 -2.106 1.00 0.44 H new ATOM 0 HG CYS A 11 7.200 0.722 -3.949 1.00 0.55 H new ATOM 144 N MET A 12 3.978 -1.387 -0.669 1.00 0.78 N ATOM 145 CA MET A 12 2.547 -1.538 -0.861 1.00 0.98 C ATOM 146 C MET A 12 1.803 -1.160 0.410 1.00 1.07 C ATOM 147 O MET A 12 0.689 -0.645 0.352 1.00 1.23 O ATOM 148 CB MET A 12 2.203 -2.967 -1.290 1.00 1.11 C ATOM 149 CG MET A 12 2.799 -3.356 -2.637 1.00 1.09 C ATOM 150 SD MET A 12 2.223 -4.958 -3.237 1.00 1.28 S ATOM 151 CE MET A 12 2.861 -6.047 -1.969 1.00 1.27 C ATOM 0 H MET A 12 4.496 -2.265 -0.621 1.00 0.78 H new ATOM 0 HA MET A 12 2.232 -0.865 -1.658 1.00 0.98 H new ATOM 0 HB2 MET A 12 2.559 -3.662 -0.530 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.119 -3.073 -1.337 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.550 -2.590 -3.371 1.00 1.09 H new ATOM 0 HG3 MET A 12 3.886 -3.376 -2.553 1.00 1.09 H new ATOM 0 HE1 MET A 12 2.541 -7.069 -2.172 1.00 1.27 H new ATOM 0 HE2 MET A 12 3.950 -6.002 -1.965 1.00 1.27 H new ATOM 0 HE3 MET A 12 2.482 -5.734 -0.996 1.00 1.27 H new ATOM 161 N ASN A 13 2.434 -1.386 1.552 1.00 0.99 N ATOM 162 CA ASN A 13 1.851 -1.013 2.835 1.00 1.06 C ATOM 163 C ASN A 13 1.627 0.495 2.915 1.00 1.03 C ATOM 164 O ASN A 13 0.498 0.951 3.105 1.00 1.18 O ATOM 165 CB ASN A 13 2.743 -1.461 3.996 1.00 1.05 C ATOM 166 CG ASN A 13 2.786 -2.967 4.171 1.00 1.18 C ATOM 167 OD1 ASN A 13 1.832 -3.675 3.841 1.00 1.35 O ATOM 168 ND2 ASN A 13 3.887 -3.467 4.711 1.00 1.27 N ATOM 0 H ASN A 13 3.352 -1.827 1.618 1.00 0.99 H new ATOM 0 HA ASN A 13 0.889 -1.519 2.915 1.00 1.06 H new ATOM 0 HB2 ASN A 13 3.755 -1.092 3.831 1.00 1.05 H new ATOM 0 HB3 ASN A 13 2.384 -1.005 4.918 1.00 1.05 H new ATOM 0 HD21 ASN A 13 3.967 -4.472 4.867 1.00 1.27 H new ATOM 0 HD22 ASN A 13 4.655 -2.847 4.970 1.00 1.27 H new ATOM 175 N PHE A 14 2.701 1.267 2.742 1.00 0.87 N ATOM 176 CA PHE A 14 2.623 2.716 2.917 1.00 0.88 C ATOM 177 C PHE A 14 1.898 3.375 1.744 1.00 0.96 C ATOM 178 O PHE A 14 1.106 4.296 1.933 1.00 1.07 O ATOM 179 CB PHE A 14 4.027 3.329 3.115 1.00 0.76 C ATOM 180 CG PHE A 14 4.674 3.885 1.871 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.331 3.042 0.986 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.622 5.237 1.586 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.926 3.541 -0.156 1.00 0.93 C ATOM 184 CE2 PHE A 14 5.216 5.743 0.446 1.00 0.92 C ATOM 185 CZ PHE A 14 5.862 4.922 -0.417 1.00 0.94 C ATOM 0 H PHE A 14 3.624 0.918 2.484 1.00 0.87 H new ATOM 0 HA PHE A 14 2.043 2.910 3.819 1.00 0.88 H new ATOM 0 HB2 PHE A 14 3.955 4.127 3.854 1.00 0.76 H new ATOM 0 HB3 PHE A 14 4.682 2.565 3.534 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.378 1.983 1.193 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.111 5.906 2.263 1.00 0.82 H new ATOM 0 HE1 PHE A 14 6.435 2.879 -0.841 1.00 0.93 H new ATOM 0 HE2 PHE A 14 5.165 6.802 0.241 1.00 0.92 H new ATOM 0 HZ PHE A 14 6.327 5.327 -1.304 1.00 0.94 H new ATOM 195 N CYS A 15 2.146 2.883 0.532 1.00 0.97 N ATOM 196 CA CYS A 15 1.586 3.499 -0.664 1.00 1.10 C ATOM 197 C CYS A 15 0.085 3.252 -0.760 1.00 1.28 C ATOM 198 O CYS A 15 -0.654 4.087 -1.278 1.00 1.46 O ATOM 199 CB CYS A 15 2.284 2.979 -1.924 1.00 1.03 C ATOM 200 SG CYS A 15 1.654 3.696 -3.478 1.00 1.21 S ATOM 0 H CYS A 15 2.728 2.064 0.355 1.00 0.97 H new ATOM 0 HA CYS A 15 1.754 4.573 -0.588 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.351 3.188 -1.847 1.00 1.03 H new ATOM 0 HB3 CYS A 15 2.174 1.895 -1.966 1.00 1.03 H new ATOM 0 HG CYS A 15 0.465 4.184 -3.280 1.00 1.21 H new ATOM 205 N HIS A 16 -0.367 2.116 -0.245 1.00 1.30 N ATOM 206 CA HIS A 16 -1.783 1.777 -0.299 1.00 1.50 C ATOM 207 C HIS A 16 -2.479 2.124 1.014 1.00 1.52 C ATOM 208 O HIS A 16 -3.678 1.894 1.161 1.00 1.95 O ATOM 209 CB HIS A 16 -1.971 0.293 -0.637 1.00 1.62 C ATOM 210 CG HIS A 16 -1.655 -0.048 -2.063 1.00 1.96 C ATOM 211 ND1 HIS A 16 -2.394 0.412 -3.131 1.00 2.72 N ATOM 212 CD2 HIS A 16 -0.663 -0.799 -2.594 1.00 2.07 C ATOM 213 CE1 HIS A 16 -1.874 -0.046 -4.254 1.00 3.13 C ATOM 214 NE2 HIS A 16 -0.821 -0.781 -3.957 1.00 2.81 N ATOM 0 H HIS A 16 0.221 1.419 0.211 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.242 2.370 -1.090 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -1.336 -0.303 0.019 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -3.002 0.010 -0.425 1.00 1.62 H new ATOM 0 HD2 HIS A 16 0.110 -1.317 -2.046 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -2.248 0.149 -5.248 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -0.222 -1.258 -4.630 1.00 2.81 H new