USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0114 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0761) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.5) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0654) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.651 1.902 5.078 1.00 0.00 N ATOM 57 CA SER A 5 -4.846 0.460 5.057 1.00 0.00 C ATOM 58 C SER A 5 -4.298 -0.069 3.734 1.00 0.00 C ATOM 59 O SER A 5 -3.330 -0.825 3.728 1.00 0.00 O ATOM 60 CB SER A 5 -6.328 0.124 5.257 1.00 0.00 C ATOM 61 OG SER A 5 -6.513 -1.275 5.229 1.00 0.00 O ATOM 0 HA SER A 5 -4.309 -0.021 5.874 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.676 0.526 6.209 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.925 0.594 4.475 1.00 0.00 H new ATOM 0 HG SER A 5 -7.462 -1.482 5.359 1.00 0.00 H new ATOM 67 N THR A 6 -4.881 0.370 2.613 1.00 0.00 N ATOM 68 CA THR A 6 -4.329 0.120 1.289 1.00 0.00 C ATOM 69 C THR A 6 -2.963 0.798 1.161 1.00 0.00 C ATOM 70 O THR A 6 -2.019 0.203 0.644 1.00 0.00 O ATOM 71 CB THR A 6 -5.287 0.637 0.205 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.489 2.028 0.347 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.636 -0.089 0.243 1.00 0.00 C ATOM 0 H THR A 6 -5.748 0.908 2.604 1.00 0.00 H new ATOM 0 HA THR A 6 -4.205 -0.954 1.153 1.00 0.00 H new ATOM 0 HB THR A 6 -4.823 0.435 -0.760 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.100 2.343 -0.352 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.284 0.306 -0.539 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.480 -1.155 0.080 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.105 0.065 1.215 1.00 0.00 H new ATOM 81 N CYS A 7 -2.875 2.048 1.635 1.00 0.00 N ATOM 82 CA CYS A 7 -1.703 2.894 1.506 1.00 0.00 C ATOM 83 C CYS A 7 -0.538 2.379 2.349 1.00 0.00 C ATOM 84 O CYS A 7 0.585 2.326 1.853 1.00 0.00 O ATOM 85 CB CYS A 7 -2.082 4.325 1.890 1.00 0.00 C ATOM 86 SG CYS A 7 -0.824 5.574 1.528 1.00 0.00 S ATOM 0 H CYS A 7 -3.643 2.502 2.130 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.363 2.876 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.000 4.594 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.303 4.352 2.957 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.257 6.744 1.894 1.00 0.00 H new ATOM 91 N VAL A 8 -0.793 2.008 3.613 1.00 0.00 N ATOM 92 CA VAL A 8 0.252 1.555 4.525 1.00 0.00 C ATOM 93 C VAL A 8 0.830 0.209 4.074 1.00 0.00 C ATOM 94 O VAL A 8 2.049 0.048 4.052 1.00 0.00 O ATOM 95 CB VAL A 8 -0.254 1.556 5.980 1.00 0.00 C ATOM 96 CG1 VAL A 8 -1.226 0.415 6.294 1.00 0.00 C ATOM 97 CG2 VAL A 8 0.922 1.499 6.962 1.00 0.00 C ATOM 0 H VAL A 8 -1.727 2.016 4.024 1.00 0.00 H new ATOM 0 HA VAL A 8 1.082 2.260 4.494 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.804 2.490 6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.539 0.480 7.336 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.100 0.493 5.647 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.732 -0.541 6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.543 1.501 7.984 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.496 0.589 6.789 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.564 2.367 6.812 1.00 0.00 H new ATOM 107 N LEU A 9 -0.035 -0.738 3.678 1.00 0.00 N ATOM 108 CA LEU A 9 0.378 -2.028 3.137 1.00 0.00 C ATOM 109 C LEU A 9 1.169 -1.836 1.842 1.00 0.00 C ATOM 110 O LEU A 9 2.206 -2.470 1.659 1.00 0.00 O ATOM 111 CB LEU A 9 -0.843 -2.928 2.894 1.00 0.00 C ATOM 112 CG LEU A 9 -1.539 -3.399 4.184 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.847 -4.110 3.816 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.668 -4.366 4.997 1.00 0.00 C ATOM 0 H LEU A 9 -1.047 -0.622 3.728 1.00 0.00 H new ATOM 0 HA LEU A 9 1.024 -2.516 3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.564 -2.387 2.281 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.530 -3.802 2.322 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.726 -2.517 4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.346 -4.447 4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.498 -3.420 3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.628 -4.970 3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.203 -4.669 5.897 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.443 -5.246 4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.261 -3.870 5.277 1.00 0.00 H new ATOM 126 N GLY A 10 0.692 -0.951 0.957 1.00 0.00 N ATOM 127 CA GLY A 10 1.365 -0.606 -0.285 1.00 0.00 C ATOM 128 C GLY A 10 2.771 -0.058 -0.033 1.00 0.00 C ATOM 129 O GLY A 10 3.717 -0.463 -0.705 1.00 0.00 O ATOM 0 H GLY A 10 -0.187 -0.451 1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.427 -1.488 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.776 0.136 -0.824 1.00 0.00 H new ATOM 133 N LYS A 11 2.899 0.856 0.938 1.00 0.00 N ATOM 134 CA LYS A 11 4.149 1.519 1.277 1.00 0.00 C ATOM 135 C LYS A 11 5.189 0.510 1.762 1.00 0.00 C ATOM 136 O LYS A 11 6.284 0.461 1.207 1.00 0.00 O ATOM 137 CB LYS A 11 3.894 2.615 2.321 1.00 0.00 C ATOM 138 CG LYS A 11 5.182 3.377 2.657 1.00 0.00 C ATOM 139 CD LYS A 11 4.899 4.489 3.673 1.00 0.00 C ATOM 140 CE LYS A 11 6.160 5.302 3.988 1.00 0.00 C ATOM 141 NZ LYS A 11 7.200 4.486 4.639 1.00 0.00 N ATOM 0 H LYS A 11 2.115 1.156 1.518 1.00 0.00 H new ATOM 0 HA LYS A 11 4.553 1.990 0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.145 3.311 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.486 2.168 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.924 2.688 3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.605 3.806 1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.127 5.152 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.509 4.052 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.557 5.725 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.898 6.139 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.992 5.097 4.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.801 4.021 5.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.542 3.764 3.973 1.00 0.00 H new ATOM 155 N LEU A 12 4.863 -0.278 2.795 1.00 0.00 N ATOM 156 CA LEU A 12 5.806 -1.227 3.375 1.00 0.00 C ATOM 157 C LEU A 12 6.156 -2.350 2.396 1.00 0.00 C ATOM 158 O LEU A 12 7.300 -2.796 2.378 1.00 0.00 O ATOM 159 CB LEU A 12 5.332 -1.720 4.753 1.00 0.00 C ATOM 160 CG LEU A 12 4.068 -2.597 4.755 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.393 -4.093 4.630 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.307 -2.388 6.070 1.00 0.00 C ATOM 0 H LEU A 12 3.947 -0.272 3.244 1.00 0.00 H new ATOM 0 HA LEU A 12 6.745 -0.705 3.558 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.143 -2.284 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.149 -0.851 5.385 1.00 0.00 H new ATOM 0 HG LEU A 12 3.471 -2.299 3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.467 -4.668 4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.926 -4.273 3.696 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.017 -4.401 5.469 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.411 -3.008 6.074 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.945 -2.667 6.908 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.023 -1.340 6.164 1.00 0.00 H new ATOM 174 N SER A 13 5.201 -2.785 1.562 1.00 0.00 N ATOM 175 CA SER A 13 5.443 -3.795 0.539 1.00 0.00 C ATOM 176 C SER A 13 6.471 -3.290 -0.475 1.00 0.00 C ATOM 177 O SER A 13 7.454 -3.976 -0.745 1.00 0.00 O ATOM 178 CB SER A 13 4.125 -4.175 -0.144 1.00 0.00 C ATOM 179 OG SER A 13 4.354 -5.152 -1.136 1.00 0.00 O ATOM 0 H SER A 13 4.241 -2.442 1.583 1.00 0.00 H new ATOM 0 HA SER A 13 5.852 -4.690 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.420 -4.555 0.595 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.671 -3.291 -0.592 1.00 0.00 H new ATOM 0 HG SER A 13 3.505 -5.388 -1.565 1.00 0.00 H new ATOM 185 N GLN A 14 6.246 -2.083 -1.011 1.00 0.00 N ATOM 186 CA GLN A 14 7.143 -1.409 -1.940 1.00 0.00 C ATOM 187 C GLN A 14 8.538 -1.252 -1.332 1.00 0.00 C ATOM 188 O GLN A 14 9.529 -1.571 -1.984 1.00 0.00 O ATOM 189 CB GLN A 14 6.517 -0.061 -2.335 1.00 0.00 C ATOM 190 CG GLN A 14 7.382 0.793 -3.275 1.00 0.00 C ATOM 191 CD GLN A 14 8.537 1.505 -2.567 1.00 0.00 C ATOM 192 OE1 GLN A 14 9.697 1.319 -2.928 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.226 2.326 -1.559 1.00 0.00 N ATOM 0 H GLN A 14 5.409 -1.539 -0.800 1.00 0.00 H new ATOM 0 HA GLN A 14 7.272 -2.007 -2.842 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.557 -0.248 -2.815 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.314 0.510 -1.429 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.786 0.156 -4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.750 1.537 -3.760 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.251 2.455 -1.288 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.964 2.824 -1.061 1.00 0.00 H new ATOM 202 N GLU A 15 8.609 -0.754 -0.092 1.00 0.00 N ATOM 203 CA GLU A 15 9.850 -0.469 0.613 1.00 0.00 C ATOM 204 C GLU A 15 10.688 -1.739 0.784 1.00 0.00 C ATOM 205 O GLU A 15 11.855 -1.761 0.396 1.00 0.00 O ATOM 206 CB GLU A 15 9.512 0.185 1.958 1.00 0.00 C ATOM 207 CG GLU A 15 10.763 0.614 2.730 1.00 0.00 C ATOM 208 CD GLU A 15 10.379 1.332 4.021 1.00 0.00 C ATOM 209 OE1 GLU A 15 10.082 2.543 3.933 1.00 0.00 O ATOM 210 OE2 GLU A 15 10.380 0.655 5.072 1.00 0.00 O ATOM 0 H GLU A 15 7.778 -0.534 0.458 1.00 0.00 H new ATOM 0 HA GLU A 15 10.458 0.223 0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.878 1.055 1.787 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.936 -0.514 2.564 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.372 -0.260 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.372 1.271 2.109 1.00 0.00 H new ATOM 217 N LEU A 16 10.088 -2.793 1.351 1.00 0.00 N ATOM 218 CA LEU A 16 10.736 -4.080 1.566 1.00 0.00 C ATOM 219 C LEU A 16 11.183 -4.706 0.242 1.00 0.00 C ATOM 220 O LEU A 16 12.271 -5.271 0.177 1.00 0.00 O ATOM 221 CB LEU A 16 9.792 -5.027 2.321 1.00 0.00 C ATOM 222 CG LEU A 16 9.536 -4.600 3.778 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.350 -5.395 4.336 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.761 -4.839 4.670 1.00 0.00 C ATOM 0 H LEU A 16 9.122 -2.768 1.677 1.00 0.00 H new ATOM 0 HA LEU A 16 11.628 -3.915 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.840 -5.077 1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.214 -6.032 2.313 1.00 0.00 H new ATOM 0 HG LEU A 16 9.321 -3.531 3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.165 -5.096 5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.463 -5.195 3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.578 -6.460 4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.536 -4.524 5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.013 -5.899 4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.605 -4.264 4.290 1.00 0.00 H new ATOM 236 N HIS A 17 10.363 -4.596 -0.811 1.00 0.00 N ATOM 237 CA HIS A 17 10.693 -5.102 -2.138 1.00 0.00 C ATOM 238 C HIS A 17 11.857 -4.330 -2.770 1.00 0.00 C ATOM 239 O HIS A 17 12.649 -4.919 -3.504 1.00 0.00 O ATOM 240 CB HIS A 17 9.448 -5.049 -3.031 1.00 0.00 C ATOM 241 CG HIS A 17 9.703 -5.555 -4.427 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.130 -6.849 -4.684 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.640 -4.942 -5.656 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.299 -6.955 -6.013 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.015 -5.825 -6.664 1.00 0.00 N ATOM 0 H HIS A 17 9.447 -4.150 -0.760 1.00 0.00 H new ATOM 0 HA HIS A 17 11.019 -6.137 -2.039 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.655 -5.642 -2.575 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.088 -4.021 -3.083 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.341 -3.917 -5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.630 -7.859 -6.503 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.062 -5.649 -7.668 1.00 0.00 H new ATOM 253 N LYS A 18 11.961 -3.023 -2.498 1.00 0.00 N ATOM 254 CA LYS A 18 13.011 -2.173 -3.038 1.00 0.00 C ATOM 255 C LYS A 18 14.365 -2.552 -2.436 1.00 0.00 C ATOM 256 O LYS A 18 15.285 -2.896 -3.177 1.00 0.00 O ATOM 257 CB LYS A 18 12.656 -0.698 -2.805 1.00 0.00 C ATOM 258 CG LYS A 18 13.714 0.245 -3.389 1.00 0.00 C ATOM 259 CD LYS A 18 13.266 1.703 -3.226 1.00 0.00 C ATOM 260 CE LYS A 18 14.294 2.684 -3.800 1.00 0.00 C ATOM 261 NZ LYS A 18 15.561 2.660 -3.049 1.00 0.00 N ATOM 0 H LYS A 18 11.308 -2.528 -1.890 1.00 0.00 H new ATOM 0 HA LYS A 18 13.091 -2.324 -4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.688 -0.482 -3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.556 -0.513 -1.735 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.668 0.091 -2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.871 0.020 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.308 1.847 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.109 1.919 -2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.487 2.437 -4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.881 3.693 -3.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.183 3.419 -3.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.368 2.804 -2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.028 1.741 -3.185 1.00 0.00 H new ATOM 275 N LEU A 19 14.490 -2.493 -1.102 1.00 0.00 N ATOM 276 CA LEU A 19 15.737 -2.806 -0.413 1.00 0.00 C ATOM 277 C LEU A 19 16.077 -4.295 -0.538 1.00 0.00 C ATOM 278 O LEU A 19 17.178 -4.622 -0.974 1.00 0.00 O ATOM 279 CB LEU A 19 15.724 -2.267 1.029 1.00 0.00 C ATOM 280 CG LEU A 19 14.647 -2.856 1.960 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.219 -3.958 2.860 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.074 -1.754 2.859 1.00 0.00 C ATOM 0 H LEU A 19 13.728 -2.227 -0.478 1.00 0.00 H new ATOM 0 HA LEU A 19 16.559 -2.285 -0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.702 -2.452 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.591 -1.186 0.991 1.00 0.00 H new ATOM 0 HG LEU A 19 13.869 -3.282 1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.430 -4.349 3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.616 -4.763 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.018 -3.546 3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.313 -2.178 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.874 -1.324 3.462 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.627 -0.976 2.241 1.00 0.00 H new