USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 LYS NZ :NH3+ 131:sc= -0.194 (180deg=-1.09) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= -0.153 (180deg=-1) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 75:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.733 1.496 -0.480 1.00 0.00 N ATOM 11 CA LEU A 2 -11.133 0.168 -0.569 1.00 0.00 C ATOM 12 C LEU A 2 -9.733 0.257 -1.154 1.00 0.00 C ATOM 13 O LEU A 2 -8.747 0.335 -0.421 1.00 0.00 O ATOM 14 CB LEU A 2 -12.005 -0.743 -1.443 1.00 0.00 C ATOM 15 CG LEU A 2 -11.474 -2.187 -1.409 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.599 -3.147 -1.799 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.309 -2.358 -2.399 1.00 0.00 C ATOM 0 HA LEU A 2 -11.068 -0.252 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.036 -0.719 -1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.012 -0.375 -2.469 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.120 -2.405 -0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.227 -4.171 -1.776 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.425 -3.045 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.948 -2.910 -2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.947 -3.385 -2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.653 -2.132 -3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.501 -1.678 -2.130 1.00 0.00 H new ATOM 29 N PHE A 3 -9.647 0.234 -2.478 1.00 0.00 N ATOM 30 CA PHE A 3 -8.355 0.303 -3.140 1.00 0.00 C ATOM 31 C PHE A 3 -7.610 1.559 -2.704 1.00 0.00 C ATOM 32 O PHE A 3 -6.380 1.586 -2.688 1.00 0.00 O ATOM 33 CB PHE A 3 -8.537 0.290 -4.661 1.00 0.00 C ATOM 34 CG PHE A 3 -8.359 -1.121 -5.176 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.085 -1.702 -5.203 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.467 -1.847 -5.629 1.00 0.00 C ATOM 37 CE1 PHE A 3 -6.920 -3.006 -5.682 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.302 -3.152 -6.108 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.028 -3.731 -6.136 1.00 0.00 C ATOM 0 H PHE A 3 -10.448 0.169 -3.107 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.766 -0.569 -2.855 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.527 0.662 -4.923 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.812 0.955 -5.131 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.229 -1.143 -4.854 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.450 -1.400 -5.609 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.937 -3.454 -5.702 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.158 -3.712 -6.456 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.900 -4.737 -6.508 1.00 0.00 H new ATOM 49 N ASP A 4 -8.362 2.591 -2.338 1.00 0.00 N ATOM 50 CA ASP A 4 -7.752 3.835 -1.890 1.00 0.00 C ATOM 51 C ASP A 4 -6.847 3.560 -0.697 1.00 0.00 C ATOM 52 O ASP A 4 -5.770 4.144 -0.569 1.00 0.00 O ATOM 53 CB ASP A 4 -8.834 4.844 -1.499 1.00 0.00 C ATOM 54 CG ASP A 4 -9.581 5.314 -2.743 1.00 0.00 C ATOM 55 OD1 ASP A 4 -9.377 4.724 -3.791 1.00 0.00 O ATOM 56 OD2 ASP A 4 -10.346 6.258 -2.629 1.00 0.00 O ATOM 0 H ASP A 4 -9.382 2.591 -2.342 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.160 4.253 -2.704 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.531 4.388 -0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.382 5.697 -0.992 1.00 0.00 H new ATOM 61 N LYS A 5 -7.287 2.650 0.166 1.00 0.00 N ATOM 62 CA LYS A 5 -6.507 2.281 1.339 1.00 0.00 C ATOM 63 C LYS A 5 -5.486 1.218 0.955 1.00 0.00 C ATOM 64 O LYS A 5 -4.523 0.965 1.681 1.00 0.00 O ATOM 65 CB LYS A 5 -7.432 1.740 2.433 1.00 0.00 C ATOM 66 CG LYS A 5 -6.706 1.760 3.779 1.00 0.00 C ATOM 67 CD LYS A 5 -7.660 1.299 4.882 1.00 0.00 C ATOM 68 CE LYS A 5 -7.077 1.662 6.248 1.00 0.00 C ATOM 69 NZ LYS A 5 -6.948 3.142 6.355 1.00 0.00 N ATOM 0 H LYS A 5 -8.175 2.157 0.075 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.989 3.162 1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.338 2.344 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.741 0.723 2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.833 1.108 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.344 2.765 3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.635 1.770 4.754 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.815 0.222 4.816 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.721 1.284 7.042 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.102 1.191 6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.361 3.462 7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.943 3.406 6.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.450 3.592 5.564 1.00 0.00 H new ATOM 83 N LEU A 6 -5.709 0.607 -0.203 1.00 0.00 N ATOM 84 CA LEU A 6 -4.817 -0.427 -0.710 1.00 0.00 C ATOM 85 C LEU A 6 -3.687 0.206 -1.511 1.00 0.00 C ATOM 86 O LEU A 6 -2.532 -0.209 -1.416 1.00 0.00 O ATOM 87 CB LEU A 6 -5.606 -1.380 -1.612 1.00 0.00 C ATOM 88 CG LEU A 6 -4.912 -2.747 -1.684 1.00 0.00 C ATOM 89 CD1 LEU A 6 -5.496 -3.673 -0.615 1.00 0.00 C ATOM 90 CD2 LEU A 6 -5.149 -3.361 -3.068 1.00 0.00 C ATOM 0 H LEU A 6 -6.503 0.811 -0.810 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.395 -0.978 0.130 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.619 -1.499 -1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.692 -0.956 -2.612 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.843 -2.622 -1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.003 -4.644 -0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.337 -3.237 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.565 -3.799 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.658 -4.332 -3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.219 -3.486 -3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.739 -2.702 -3.833 1.00 0.00 H new ATOM 102 N LYS A 7 -4.036 1.215 -2.301 1.00 0.00 N ATOM 103 CA LYS A 7 -3.052 1.905 -3.123 1.00 0.00 C ATOM 104 C LYS A 7 -2.132 2.752 -2.246 1.00 0.00 C ATOM 105 O LYS A 7 -0.993 3.036 -2.619 1.00 0.00 O ATOM 106 CB LYS A 7 -3.765 2.799 -4.154 1.00 0.00 C ATOM 107 CG LYS A 7 -3.498 2.288 -5.575 1.00 0.00 C ATOM 108 CD LYS A 7 -4.270 0.986 -5.810 1.00 0.00 C ATOM 109 CE LYS A 7 -3.649 0.226 -6.986 1.00 0.00 C ATOM 110 NZ LYS A 7 -3.149 1.200 -7.997 1.00 0.00 N ATOM 0 H LYS A 7 -4.988 1.571 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.450 1.164 -3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.837 2.807 -3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.415 3.827 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.802 3.039 -6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.430 2.120 -5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.245 0.369 -4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.317 1.205 -6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.831 -0.403 -6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.389 -0.435 -7.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.044 0.724 -8.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.827 1.984 -8.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.227 1.573 -7.693 1.00 0.00 H new ATOM 124 N SER A 8 -2.636 3.155 -1.082 1.00 0.00 N ATOM 125 CA SER A 8 -1.850 3.972 -0.163 1.00 0.00 C ATOM 126 C SER A 8 -0.873 3.105 0.627 1.00 0.00 C ATOM 127 O SER A 8 0.110 3.604 1.174 1.00 0.00 O ATOM 128 CB SER A 8 -2.777 4.706 0.805 1.00 0.00 C ATOM 129 OG SER A 8 -2.033 5.687 1.516 1.00 0.00 O ATOM 0 H SER A 8 -3.576 2.931 -0.756 1.00 0.00 H new ATOM 0 HA SER A 8 -1.284 4.698 -0.747 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.593 5.178 0.258 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.227 3.999 1.502 1.00 0.00 H new ATOM 0 HG SER A 8 -2.625 6.161 2.137 1.00 0.00 H new ATOM 135 N LEU A 9 -1.151 1.807 0.680 1.00 0.00 N ATOM 136 CA LEU A 9 -0.293 0.879 1.404 1.00 0.00 C ATOM 137 C LEU A 9 0.846 0.411 0.500 1.00 0.00 C ATOM 138 O LEU A 9 1.992 0.295 0.934 1.00 0.00 O ATOM 139 CB LEU A 9 -1.140 -0.311 1.901 1.00 0.00 C ATOM 140 CG LEU A 9 -0.500 -1.655 1.522 1.00 0.00 C ATOM 141 CD1 LEU A 9 0.871 -1.800 2.204 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.421 -2.792 1.976 1.00 0.00 C ATOM 0 H LEU A 9 -1.960 1.376 0.232 1.00 0.00 H new ATOM 0 HA LEU A 9 0.149 1.375 2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.252 -0.252 2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.141 -0.250 1.474 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.362 -1.697 0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.315 -2.756 1.928 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.525 -0.990 1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.746 -1.757 3.286 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.974 -3.750 1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.556 -2.741 3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.389 -2.695 1.484 1.00 0.00 H new ATOM 154 N VAL A 10 0.515 0.146 -0.756 1.00 0.00 N ATOM 155 CA VAL A 10 1.510 -0.309 -1.721 1.00 0.00 C ATOM 156 C VAL A 10 2.359 0.861 -2.209 1.00 0.00 C ATOM 157 O VAL A 10 3.463 0.670 -2.717 1.00 0.00 O ATOM 158 CB VAL A 10 0.812 -0.974 -2.909 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.166 0.095 -3.796 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.837 -1.764 -3.727 1.00 0.00 C ATOM 0 H VAL A 10 -0.429 0.237 -1.131 1.00 0.00 H new ATOM 0 HA VAL A 10 2.163 -1.032 -1.233 1.00 0.00 H new ATOM 0 HB VAL A 10 0.040 -1.650 -2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.330 -0.384 -4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.567 0.655 -3.215 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.934 0.775 -4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.340 -2.238 -4.573 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.610 -1.088 -4.092 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.292 -2.530 -3.098 1.00 0.00 H new ATOM 170 N SER A 11 1.833 2.069 -2.049 1.00 0.00 N ATOM 171 CA SER A 11 2.549 3.267 -2.476 1.00 0.00 C ATOM 172 C SER A 11 3.730 3.542 -1.550 1.00 0.00 C ATOM 173 O SER A 11 3.857 4.635 -0.998 1.00 0.00 O ATOM 174 CB SER A 11 1.603 4.469 -2.471 1.00 0.00 C ATOM 175 OG SER A 11 0.711 4.369 -3.574 1.00 0.00 O ATOM 0 H SER A 11 0.920 2.246 -1.630 1.00 0.00 H new ATOM 0 HA SER A 11 2.924 3.104 -3.486 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.042 4.501 -1.537 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.173 5.396 -2.533 1.00 0.00 H new ATOM 0 HG SER A 11 0.039 3.680 -3.390 1.00 0.00 H new