USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 Set 1.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 7 CYS SG : rot 180:sc= 0.0392 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0331) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.538 2.287 4.902 1.00 0.00 N ATOM 57 CA SER A 5 -4.507 0.850 5.126 1.00 0.00 C ATOM 58 C SER A 5 -3.858 0.186 3.912 1.00 0.00 C ATOM 59 O SER A 5 -2.769 -0.370 4.023 1.00 0.00 O ATOM 60 CB SER A 5 -5.925 0.323 5.381 1.00 0.00 C ATOM 61 OG SER A 5 -5.893 -1.076 5.569 1.00 0.00 O ATOM 0 HA SER A 5 -3.917 0.612 6.011 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.349 0.807 6.261 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.571 0.570 4.539 1.00 0.00 H new ATOM 0 HG SER A 5 -6.801 -1.405 5.733 1.00 0.00 H new ATOM 67 N THR A 6 -4.504 0.287 2.743 1.00 0.00 N ATOM 68 CA THR A 6 -3.913 -0.109 1.470 1.00 0.00 C ATOM 69 C THR A 6 -2.645 0.706 1.191 1.00 0.00 C ATOM 70 O THR A 6 -1.712 0.199 0.573 1.00 0.00 O ATOM 71 CB THR A 6 -4.928 0.076 0.332 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.326 1.429 0.253 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.161 -0.819 0.509 1.00 0.00 C ATOM 0 H THR A 6 -5.454 0.648 2.660 1.00 0.00 H new ATOM 0 HA THR A 6 -3.640 -1.163 1.527 1.00 0.00 H new ATOM 0 HB THR A 6 -4.436 -0.218 -0.595 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.972 1.538 -0.476 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.851 -0.655 -0.318 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.853 -1.864 0.523 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.656 -0.575 1.449 1.00 0.00 H new ATOM 81 N CYS A 7 -2.622 1.966 1.648 1.00 0.00 N ATOM 82 CA CYS A 7 -1.518 2.891 1.453 1.00 0.00 C ATOM 83 C CYS A 7 -0.270 2.392 2.183 1.00 0.00 C ATOM 84 O CYS A 7 0.786 2.256 1.568 1.00 0.00 O ATOM 85 CB CYS A 7 -1.907 4.291 1.949 1.00 0.00 C ATOM 86 SG CYS A 7 -3.535 4.905 1.445 1.00 0.00 S ATOM 0 H CYS A 7 -3.395 2.372 2.176 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.293 2.949 0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.865 4.291 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.153 4.998 1.601 1.00 0.00 H new ATOM 0 HG CYS A 7 -3.723 6.093 1.939 1.00 0.00 H new ATOM 91 N VAL A 8 -0.396 2.127 3.491 1.00 0.00 N ATOM 92 CA VAL A 8 0.716 1.736 4.348 1.00 0.00 C ATOM 93 C VAL A 8 1.209 0.324 4.012 1.00 0.00 C ATOM 94 O VAL A 8 2.417 0.105 3.946 1.00 0.00 O ATOM 95 CB VAL A 8 0.350 1.930 5.833 1.00 0.00 C ATOM 96 CG1 VAL A 8 -0.754 0.993 6.333 1.00 0.00 C ATOM 97 CG2 VAL A 8 1.588 1.780 6.724 1.00 0.00 C ATOM 0 H VAL A 8 -1.288 2.181 3.983 1.00 0.00 H new ATOM 0 HA VAL A 8 1.563 2.394 4.153 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.044 2.944 5.900 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.952 1.193 7.386 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.663 1.160 5.755 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.434 -0.042 6.215 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.305 1.921 7.767 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.011 0.784 6.594 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.330 2.528 6.445 1.00 0.00 H new ATOM 107 N LEU A 9 0.286 -0.617 3.766 1.00 0.00 N ATOM 108 CA LEU A 9 0.613 -1.971 3.330 1.00 0.00 C ATOM 109 C LEU A 9 1.355 -1.937 1.992 1.00 0.00 C ATOM 110 O LEU A 9 2.362 -2.624 1.830 1.00 0.00 O ATOM 111 CB LEU A 9 -0.663 -2.819 3.214 1.00 0.00 C ATOM 112 CG LEU A 9 -1.321 -3.141 4.568 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.718 -3.724 4.324 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.500 -4.149 5.382 1.00 0.00 C ATOM 0 H LEU A 9 -0.716 -0.452 3.867 1.00 0.00 H new ATOM 0 HA LEU A 9 1.265 -2.427 4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.382 -2.292 2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.422 -3.753 2.706 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.379 -2.213 5.137 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.188 -3.954 5.280 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.327 -2.997 3.786 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.634 -4.636 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.002 -4.346 6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.405 -5.079 4.821 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.491 -3.739 5.575 1.00 0.00 H new ATOM 126 N GLY A 10 0.869 -1.123 1.047 1.00 0.00 N ATOM 127 CA GLY A 10 1.502 -0.917 -0.246 1.00 0.00 C ATOM 128 C GLY A 10 2.922 -0.374 -0.093 1.00 0.00 C ATOM 129 O GLY A 10 3.841 -0.870 -0.741 1.00 0.00 O ATOM 0 H GLY A 10 0.011 -0.584 1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.528 -1.859 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.907 -0.221 -0.837 1.00 0.00 H new ATOM 133 N LYS A 11 3.096 0.639 0.765 1.00 0.00 N ATOM 134 CA LYS A 11 4.373 1.299 0.990 1.00 0.00 C ATOM 135 C LYS A 11 5.413 0.333 1.553 1.00 0.00 C ATOM 136 O LYS A 11 6.471 0.177 0.951 1.00 0.00 O ATOM 137 CB LYS A 11 4.192 2.517 1.909 1.00 0.00 C ATOM 138 CG LYS A 11 3.706 3.751 1.136 1.00 0.00 C ATOM 139 CD LYS A 11 4.858 4.681 0.722 1.00 0.00 C ATOM 140 CE LYS A 11 5.910 4.006 -0.165 1.00 0.00 C ATOM 141 NZ LYS A 11 6.965 4.953 -0.555 1.00 0.00 N ATOM 0 H LYS A 11 2.337 1.024 1.328 1.00 0.00 H new ATOM 0 HA LYS A 11 4.746 1.647 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.476 2.276 2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.138 2.745 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.167 3.428 0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.999 4.306 1.753 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.446 5.540 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.344 5.063 1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.352 3.164 0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.432 3.603 -1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.663 4.468 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.544 5.743 -1.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.436 5.318 0.297 1.00 0.00 H new ATOM 155 N LEU A 12 5.130 -0.308 2.695 1.00 0.00 N ATOM 156 CA LEU A 12 6.088 -1.207 3.330 1.00 0.00 C ATOM 157 C LEU A 12 6.444 -2.386 2.420 1.00 0.00 C ATOM 158 O LEU A 12 7.604 -2.791 2.390 1.00 0.00 O ATOM 159 CB LEU A 12 5.628 -1.618 4.740 1.00 0.00 C ATOM 160 CG LEU A 12 4.386 -2.524 4.809 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.747 -4.017 4.782 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.630 -2.250 6.115 1.00 0.00 C ATOM 0 H LEU A 12 4.245 -0.217 3.193 1.00 0.00 H new ATOM 0 HA LEU A 12 7.021 -0.664 3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.454 -2.129 5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.425 -0.713 5.312 1.00 0.00 H new ATOM 0 HG LEU A 12 3.777 -2.297 3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.836 -4.613 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.279 -4.246 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.383 -4.253 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.749 -2.890 6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.282 -2.459 6.963 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.321 -1.205 6.144 1.00 0.00 H new ATOM 174 N SER A 13 5.472 -2.899 1.650 1.00 0.00 N ATOM 175 CA SER A 13 5.689 -3.966 0.680 1.00 0.00 C ATOM 176 C SER A 13 6.649 -3.518 -0.426 1.00 0.00 C ATOM 177 O SER A 13 7.550 -4.265 -0.801 1.00 0.00 O ATOM 178 CB SER A 13 4.346 -4.416 0.098 1.00 0.00 C ATOM 179 OG SER A 13 4.541 -5.470 -0.821 1.00 0.00 O ATOM 0 H SER A 13 4.505 -2.576 1.689 1.00 0.00 H new ATOM 0 HA SER A 13 6.152 -4.813 1.187 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.684 -4.742 0.901 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.857 -3.577 -0.398 1.00 0.00 H new ATOM 0 HG SER A 13 3.676 -5.751 -1.185 1.00 0.00 H new ATOM 185 N GLN A 14 6.456 -2.298 -0.942 1.00 0.00 N ATOM 186 CA GLN A 14 7.289 -1.719 -1.987 1.00 0.00 C ATOM 187 C GLN A 14 8.718 -1.475 -1.487 1.00 0.00 C ATOM 188 O GLN A 14 9.675 -1.694 -2.226 1.00 0.00 O ATOM 189 CB GLN A 14 6.633 -0.424 -2.485 1.00 0.00 C ATOM 190 CG GLN A 14 7.334 0.107 -3.739 1.00 0.00 C ATOM 191 CD GLN A 14 6.698 1.385 -4.280 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.850 1.995 -3.630 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.112 1.791 -5.482 1.00 0.00 N ATOM 0 H GLN A 14 5.703 -1.681 -0.636 1.00 0.00 H new ATOM 0 HA GLN A 14 7.367 -2.419 -2.819 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.581 -0.607 -2.704 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.669 0.330 -1.699 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.382 0.298 -3.509 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.312 -0.660 -4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.818 1.254 -5.986 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.723 2.638 -5.896 1.00 0.00 H new ATOM 202 N GLU A 15 8.864 -1.018 -0.238 1.00 0.00 N ATOM 203 CA GLU A 15 10.149 -0.678 0.358 1.00 0.00 C ATOM 204 C GLU A 15 10.969 -1.933 0.671 1.00 0.00 C ATOM 205 O GLU A 15 12.154 -1.975 0.342 1.00 0.00 O ATOM 206 CB GLU A 15 9.924 0.187 1.603 1.00 0.00 C ATOM 207 CG GLU A 15 9.450 1.592 1.203 1.00 0.00 C ATOM 208 CD GLU A 15 9.016 2.404 2.419 1.00 0.00 C ATOM 209 OE1 GLU A 15 7.874 2.179 2.877 1.00 0.00 O ATOM 210 OE2 GLU A 15 9.831 3.238 2.870 1.00 0.00 O ATOM 0 H GLU A 15 8.076 -0.874 0.393 1.00 0.00 H new ATOM 0 HA GLU A 15 10.732 -0.101 -0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.183 -0.283 2.250 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.849 0.258 2.176 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.254 2.114 0.684 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.618 1.511 0.503 1.00 0.00 H new ATOM 217 N LEU A 16 10.357 -2.957 1.285 1.00 0.00 N ATOM 218 CA LEU A 16 11.046 -4.215 1.563 1.00 0.00 C ATOM 219 C LEU A 16 11.402 -4.951 0.269 1.00 0.00 C ATOM 220 O LEU A 16 12.438 -5.610 0.210 1.00 0.00 O ATOM 221 CB LEU A 16 10.287 -5.074 2.591 1.00 0.00 C ATOM 222 CG LEU A 16 8.977 -5.724 2.111 1.00 0.00 C ATOM 223 CD1 LEU A 16 9.198 -7.087 1.438 1.00 0.00 C ATOM 224 CD2 LEU A 16 8.051 -5.946 3.314 1.00 0.00 C ATOM 0 H LEU A 16 9.386 -2.933 1.596 1.00 0.00 H new ATOM 0 HA LEU A 16 11.998 -3.984 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.954 -5.865 2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.061 -4.450 3.456 1.00 0.00 H new ATOM 0 HG LEU A 16 8.541 -5.045 1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.239 -7.496 1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.845 -6.963 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.668 -7.770 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.122 -6.406 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.541 -6.601 4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.831 -4.988 3.786 1.00 0.00 H new ATOM 236 N HIS A 17 10.576 -4.806 -0.779 1.00 0.00 N ATOM 237 CA HIS A 17 10.889 -5.307 -2.109 1.00 0.00 C ATOM 238 C HIS A 17 12.127 -4.599 -2.663 1.00 0.00 C ATOM 239 O HIS A 17 13.045 -5.271 -3.127 1.00 0.00 O ATOM 240 CB HIS A 17 9.685 -5.131 -3.043 1.00 0.00 C ATOM 241 CG HIS A 17 10.020 -5.393 -4.489 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.305 -4.369 -5.379 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.178 -6.553 -5.208 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.604 -4.937 -6.560 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.544 -6.269 -6.521 1.00 0.00 N ATOM 0 H HIS A 17 9.673 -4.336 -0.719 1.00 0.00 H new ATOM 0 HA HIS A 17 11.110 -6.372 -2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.889 -5.807 -2.732 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.299 -4.116 -2.943 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.038 -7.547 -4.810 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.865 -4.376 -7.445 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.725 -6.928 -7.279 1.00 0.00 H new ATOM 253 N LYS A 18 12.142 -3.258 -2.622 1.00 0.00 N ATOM 254 CA LYS A 18 13.221 -2.441 -3.161 1.00 0.00 C ATOM 255 C LYS A 18 14.573 -2.887 -2.605 1.00 0.00 C ATOM 256 O LYS A 18 15.456 -3.245 -3.377 1.00 0.00 O ATOM 257 CB LYS A 18 12.971 -0.954 -2.867 1.00 0.00 C ATOM 258 CG LYS A 18 14.090 -0.078 -3.456 1.00 0.00 C ATOM 259 CD LYS A 18 13.908 1.419 -3.170 1.00 0.00 C ATOM 260 CE LYS A 18 13.785 1.763 -1.680 1.00 0.00 C ATOM 261 NZ LYS A 18 14.893 1.205 -0.885 1.00 0.00 N ATOM 0 H LYS A 18 11.390 -2.710 -2.205 1.00 0.00 H new ATOM 0 HA LYS A 18 13.243 -2.576 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.011 -0.654 -3.286 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.911 -0.798 -1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.048 -0.404 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.132 -0.232 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.755 1.963 -3.589 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.016 1.771 -3.688 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.764 2.846 -1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.838 1.381 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.824 1.547 0.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.838 0.166 -0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.800 1.508 -1.294 1.00 0.00 H new ATOM 275 N LEU A 19 14.745 -2.863 -1.279 1.00 0.00 N ATOM 276 CA LEU A 19 16.023 -3.184 -0.655 1.00 0.00 C ATOM 277 C LEU A 19 16.455 -4.635 -0.900 1.00 0.00 C ATOM 278 O LEU A 19 17.655 -4.906 -0.942 1.00 0.00 O ATOM 279 CB LEU A 19 16.015 -2.787 0.830 1.00 0.00 C ATOM 280 CG LEU A 19 15.019 -3.561 1.713 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.643 -4.820 2.331 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.537 -2.655 2.853 1.00 0.00 C ATOM 0 H LEU A 19 14.007 -2.622 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 19 16.793 -2.584 -1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.018 -2.929 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.790 -1.723 0.903 1.00 0.00 H new ATOM 0 HG LEU A 19 14.192 -3.867 1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.901 -5.330 2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.978 -5.487 1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.494 -4.538 2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.832 -3.202 3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.390 -2.343 3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.046 -1.776 2.436 1.00 0.00 H new