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+ 176:sc= -0.223 (180deg=-0.323) USER MOD Single : A 3 ASN : amide:sc= 0.0204 X(o=0.02,f=0) USER MOD Single : A 4 THR OG1 : rot -58:sc= 0.87 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 93:sc= 0.649 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.667 -0.014 -0.534 1.00 0.00 N ATOM 2 CA MET A 1 2.555 -0.274 -1.661 1.00 0.00 C ATOM 3 C MET A 1 3.568 -1.360 -1.316 1.00 0.00 C ATOM 4 O MET A 1 4.693 -1.354 -1.816 1.00 0.00 O ATOM 5 CB MET A 1 3.283 1.008 -2.071 1.00 0.00 C ATOM 6 CG MET A 1 2.348 2.126 -2.504 1.00 0.00 C ATOM 7 SD MET A 1 3.159 3.336 -3.566 1.00 0.00 S ATOM 8 CE MET A 1 1.900 3.587 -4.815 1.00 0.00 C ATOM 0 H1 MET A 1 1.031 0.775 -0.768 1.00 0.00 H new ATOM 0 H2 MET A 1 1.104 -0.865 -0.332 1.00 0.00 H new ATOM 0 H3 MET A 1 2.232 0.234 0.303 1.00 0.00 H new ATOM 0 HA MET A 1 1.948 -0.621 -2.497 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.889 1.356 -1.234 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.968 0.782 -2.888 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.496 1.698 -3.032 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.955 2.629 -1.620 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.254 4.313 -5.547 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.689 2.641 -5.314 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.990 3.960 -4.345 1.00 0.00 H new ATOM 18 N GLU A 2 3.162 -2.291 -0.458 1.00 0.00 N ATOM 19 CA GLU A 2 4.037 -3.382 -0.045 1.00 0.00 C ATOM 20 C GLU A 2 5.341 -2.844 0.537 1.00 0.00 C ATOM 21 O GLU A 2 6.375 -3.508 0.489 1.00 0.00 O ATOM 22 CB GLU A 2 4.337 -4.301 -1.232 1.00 0.00 C ATOM 23 CG GLU A 2 3.092 -4.802 -1.944 1.00 0.00 C ATOM 24 CD GLU A 2 2.314 -5.810 -1.121 1.00 0.00 C ATOM 25 OE1 GLU A 2 2.722 -6.989 -1.086 1.00 0.00 O ATOM 26 OE2 GLU A 2 1.296 -5.418 -0.511 1.00 0.00 O ATOM 0 H GLU A 2 2.234 -2.311 -0.036 1.00 0.00 H new ATOM 0 HA GLU A 2 3.523 -3.953 0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.963 -3.766 -1.946 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.914 -5.157 -0.881 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.447 -3.955 -2.179 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.379 -5.257 -2.892 1.00 0.00 H new ATOM 33 N ASN A 3 5.282 -1.636 1.088 1.00 0.00 N ATOM 34 CA ASN A 3 6.457 -1.007 1.679 1.00 0.00 C ATOM 35 C ASN A 3 6.220 -0.687 3.152 1.00 0.00 C ATOM 36 O ASN A 3 5.148 -0.959 3.694 1.00 0.00 O ATOM 37 CB ASN A 3 6.815 0.271 0.919 1.00 0.00 C ATOM 38 CG ASN A 3 7.706 0.002 -0.278 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.892 -0.292 -0.130 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.136 0.101 -1.474 1.00 0.00 N ATOM 0 H ASN A 3 4.433 -1.073 1.137 1.00 0.00 H new ATOM 0 HA ASN A 3 7.288 -1.709 1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.900 0.760 0.585 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.318 0.963 1.594 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.685 -0.069 -2.316 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.149 0.347 -1.550 1.00 0.00 H new ATOM 47 N THR A 4 7.228 -0.106 3.796 1.00 0.00 N ATOM 48 CA THR A 4 7.130 0.251 5.205 1.00 0.00 C ATOM 49 C THR A 4 7.663 1.658 5.454 1.00 0.00 C ATOM 50 O THR A 4 8.394 1.893 6.416 1.00 0.00 O ATOM 51 CB THR A 4 7.902 -0.743 6.092 1.00 0.00 C ATOM 52 OG1 THR A 4 7.740 -0.397 7.472 1.00 0.00 O ATOM 53 CG2 THR A 4 9.381 -0.750 5.736 1.00 0.00 C ATOM 0 H THR A 4 8.122 0.127 3.363 1.00 0.00 H new ATOM 0 HA THR A 4 6.073 0.214 5.467 1.00 0.00 H new ATOM 0 HB THR A 4 7.498 -1.740 5.918 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.056 0.519 7.619 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.906 -1.460 6.376 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.503 -1.043 4.693 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.796 0.247 5.884 1.00 0.00 H new ATOM 61 N SER A 5 7.293 2.589 4.581 1.00 0.00 N ATOM 62 CA SER A 5 7.738 3.972 4.705 1.00 0.00 C ATOM 63 C SER A 5 6.629 4.938 4.297 1.00 0.00 C ATOM 64 O SER A 5 6.269 5.842 5.052 1.00 0.00 O ATOM 65 CB SER A 5 8.980 4.210 3.844 1.00 0.00 C ATOM 66 OG SER A 5 9.013 5.539 3.353 1.00 0.00 O ATOM 0 H SER A 5 6.686 2.411 3.780 1.00 0.00 H new ATOM 0 HA SER A 5 7.989 4.155 5.750 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.877 4.014 4.432 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.987 3.510 3.009 1.00 0.00 H new ATOM 0 HG SER A 5 9.817 5.666 2.807 1.00 0.00 H new ATOM 72 N ILE A 6 6.093 4.740 3.098 1.00 0.00 N ATOM 73 CA ILE A 6 5.025 5.591 2.589 1.00 0.00 C ATOM 74 C ILE A 6 3.669 5.159 3.137 1.00 0.00 C ATOM 75 O ILE A 6 2.898 5.979 3.637 1.00 0.00 O ATOM 76 CB ILE A 6 4.974 5.572 1.050 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.312 6.031 0.468 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.840 6.453 0.546 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.670 7.456 0.827 1.00 0.00 C ATOM 0 H ILE A 6 6.381 3.998 2.461 1.00 0.00 H new ATOM 0 HA ILE A 6 5.243 6.605 2.924 1.00 0.00 H new ATOM 0 HB ILE A 6 4.787 4.550 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.100 5.367 0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.279 5.936 -0.617 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.817 6.429 -0.543 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.892 6.084 0.937 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.998 7.477 0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.631 7.713 0.381 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.902 8.130 0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.736 7.553 1.911 1.00 0.00 H new ATOM 91 N THR A 7 3.383 3.864 3.041 1.00 0.00 N ATOM 92 CA THR A 7 2.121 3.322 3.527 1.00 0.00 C ATOM 93 C THR A 7 1.982 3.517 5.033 1.00 0.00 C ATOM 94 O THR A 7 0.874 3.666 5.549 1.00 0.00 O ATOM 95 CB THR A 7 1.991 1.822 3.201 1.00 0.00 C ATOM 96 OG1 THR A 7 0.672 1.364 3.519 1.00 0.00 O ATOM 97 CG2 THR A 7 3.017 1.009 3.977 1.00 0.00 C ATOM 0 H THR A 7 4.009 3.171 2.631 1.00 0.00 H new ATOM 0 HA THR A 7 1.326 3.867 3.018 1.00 0.00 H new ATOM 0 HB THR A 7 2.175 1.687 2.135 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.597 0.410 3.307 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.906 -0.047 3.731 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.021 1.340 3.711 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.860 1.151 5.046 1.00 0.00 H new ATOM 105 N ILE A 8 3.112 3.516 5.731 1.00 0.00 N ATOM 106 CA ILE A 8 3.116 3.694 7.178 1.00 0.00 C ATOM 107 C ILE A 8 3.090 5.173 7.549 1.00 0.00 C ATOM 108 O ILE A 8 2.521 5.557 8.570 1.00 0.00 O ATOM 109 CB ILE A 8 4.349 3.036 7.824 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.631 3.711 7.332 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.376 1.546 7.516 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.109 4.829 8.231 1.00 0.00 C ATOM 0 H ILE A 8 4.037 3.394 5.318 1.00 0.00 H new ATOM 0 HA ILE A 8 2.216 3.210 7.558 1.00 0.00 H new ATOM 0 HB ILE A 8 4.286 3.163 8.905 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.418 2.961 7.249 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.462 4.108 6.331 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.253 1.095 7.979 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.475 1.076 7.911 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.419 1.398 6.437 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.022 5.261 7.820 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.340 5.599 8.295 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.311 4.434 9.227 1.00 0.00 H new ATOM 124 N GLU A 9 3.710 5.999 6.711 1.00 0.00 N ATOM 125 CA GLU A 9 3.757 7.436 6.952 1.00 0.00 C ATOM 126 C GLU A 9 2.366 8.053 6.835 1.00 0.00 C ATOM 127 O GLU A 9 2.051 9.034 7.510 1.00 0.00 O ATOM 128 CB GLU A 9 4.710 8.110 5.962 1.00 0.00 C ATOM 129 CG GLU A 9 4.640 9.628 5.987 1.00 0.00 C ATOM 130 CD GLU A 9 5.059 10.210 7.323 1.00 0.00 C ATOM 131 OE1 GLU A 9 4.334 9.997 8.317 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.113 10.878 7.373 1.00 0.00 O ATOM 0 H GLU A 9 4.186 5.698 5.861 1.00 0.00 H new ATOM 0 HA GLU A 9 4.123 7.597 7.966 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.731 7.798 6.183 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.481 7.761 4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.281 10.030 5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.622 9.945 5.760 1.00 0.00 H new ATOM 139 N PHE A 10 1.537 7.472 5.975 1.00 0.00 N ATOM 140 CA PHE A 10 0.180 7.964 5.768 1.00 0.00 C ATOM 141 C PHE A 10 -0.773 7.383 6.808 1.00 0.00 C ATOM 142 O PHE A 10 -1.541 8.111 7.437 1.00 0.00 O ATOM 143 CB PHE A 10 -0.304 7.610 4.360 1.00 0.00 C ATOM 144 CG PHE A 10 -0.023 8.679 3.343 1.00 0.00 C ATOM 145 CD1 PHE A 10 -1.036 9.167 2.534 1.00 0.00 C ATOM 146 CD2 PHE A 10 1.254 9.196 3.197 1.00 0.00 C ATOM 147 CE1 PHE A 10 -0.780 10.150 1.596 1.00 0.00 C ATOM 148 CE2 PHE A 10 1.516 10.179 2.261 1.00 0.00 C ATOM 149 CZ PHE A 10 0.498 10.657 1.461 1.00 0.00 C ATOM 0 H PHE A 10 1.781 6.659 5.409 1.00 0.00 H new ATOM 0 HA PHE A 10 0.192 9.048 5.878 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.174 6.683 4.043 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.377 7.421 4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.037 8.775 2.637 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.054 8.827 3.822 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.578 10.521 0.970 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.516 10.573 2.156 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.700 11.426 0.730 1.00 0.00 H new ATOM 159 N SER A 11 -0.719 6.066 6.981 1.00 0.00 N ATOM 160 CA SER A 11 -1.581 5.386 7.941 1.00 0.00 C ATOM 161 C SER A 11 -1.340 5.909 9.353 1.00 0.00 C ATOM 162 O SER A 11 -2.247 5.923 10.185 1.00 0.00 O ATOM 163 CB SER A 11 -1.337 3.876 7.895 1.00 0.00 C ATOM 164 OG SER A 11 -1.860 3.240 9.049 1.00 0.00 O ATOM 0 H SER A 11 -0.088 5.449 6.469 1.00 0.00 H new ATOM 0 HA SER A 11 -2.617 5.588 7.670 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.801 3.456 7.003 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.268 3.679 7.820 1.00 0.00 H new ATOM 0 HG SER A 11 -1.693 2.276 8.995 1.00 0.00 H new ATOM 170 N SER A 12 -0.110 6.338 9.617 1.00 0.00 N ATOM 171 CA SER A 12 0.253 6.859 10.930 1.00 0.00 C ATOM 172 C SER A 12 -0.164 8.320 11.069 1.00 0.00 C ATOM 173 O SER A 12 -0.816 8.702 12.041 1.00 0.00 O ATOM 174 CB SER A 12 1.760 6.724 11.157 1.00 0.00 C ATOM 175 OG SER A 12 2.133 5.365 11.310 1.00 0.00 O ATOM 0 H SER A 12 0.652 6.335 8.939 1.00 0.00 H new ATOM 0 HA SER A 12 -0.275 6.275 11.684 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.298 7.160 10.315 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.049 7.286 12.045 1.00 0.00 H new ATOM 0 HG SER A 12 2.397 4.998 10.440 1.00 0.00 H new ATOM 181 N LYS A 13 0.217 9.133 10.090 1.00 0.00 N ATOM 182 CA LYS A 13 -0.117 10.553 10.100 1.00 0.00 C ATOM 183 C LYS A 13 -1.623 10.756 10.242 1.00 0.00 C ATOM 184 O LYS A 13 -2.077 11.540 11.076 1.00 0.00 O ATOM 185 CB LYS A 13 0.380 11.224 8.818 1.00 0.00 C ATOM 186 CG LYS A 13 1.814 11.718 8.907 1.00 0.00 C ATOM 187 CD LYS A 13 1.886 13.115 9.498 1.00 0.00 C ATOM 188 CE LYS A 13 1.640 14.181 8.442 1.00 0.00 C ATOM 189 NZ LYS A 13 2.112 15.522 8.886 1.00 0.00 N ATOM 0 H LYS A 13 0.758 8.833 9.279 1.00 0.00 H new ATOM 0 HA LYS A 13 0.377 11.011 10.957 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.299 10.517 7.993 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.271 12.065 8.582 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.399 11.032 9.520 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.262 11.719 7.913 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.148 13.213 10.294 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.865 13.269 9.951 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.151 13.903 7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.575 14.228 8.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.926 16.221 8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.607 15.799 9.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.133 15.484 9.078 1.00 0.00 H new ATOM 203 N PHE A 14 -2.391 10.045 9.424 1.00 0.00 N ATOM 204 CA PHE A 14 -3.845 10.147 9.459 1.00 0.00 C ATOM 205 C PHE A 14 -4.475 8.815 9.858 1.00 0.00 C ATOM 206 O PHE A 14 -4.812 7.997 9.003 1.00 0.00 O ATOM 207 CB PHE A 14 -4.380 10.588 8.095 1.00 0.00 C ATOM 208 CG PHE A 14 -5.879 10.611 8.017 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.551 9.823 7.097 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.618 11.421 8.865 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.931 9.841 7.023 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.998 11.443 8.796 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.655 10.653 7.873 1.00 0.00 C ATOM 0 H PHE A 14 -2.031 9.392 8.728 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.113 10.894 10.206 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.997 11.583 7.868 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.995 9.916 7.328 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.989 9.187 6.429 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.110 12.042 9.588 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.442 9.221 6.301 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.562 12.077 9.463 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.733 10.670 7.816 1.00 0.00 H new TER 223 PHE A 14