USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 9 GLN : amide:sc= -0.206 X(o=-0.21,f=0.15) USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 3 THR OG1 : rot -34:sc= 0.248 USER MOD Set 2.2: A 5 SER OG : rot -69:sc= 0.256 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -2.033 -1.433 3.747 1.00 0.00 N ATOM 25 CA THR A 3 -3.024 -0.550 4.351 1.00 0.00 C ATOM 26 C THR A 3 -3.446 0.544 3.376 1.00 0.00 C ATOM 27 O THR A 3 -2.854 0.700 2.309 1.00 0.00 O ATOM 28 CB THR A 3 -2.468 0.078 5.630 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.512 1.077 5.323 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.806 -0.924 6.551 1.00 0.00 C ATOM 0 HA THR A 3 -3.901 -1.148 4.600 1.00 0.00 H new ATOM 0 HB THR A 3 -3.332 0.502 6.143 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.020 0.822 4.515 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.434 -0.412 7.438 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.532 -1.681 6.847 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.975 -1.401 6.032 1.00 0.00 H new ATOM 38 N LYS A 4 -4.474 1.298 3.750 1.00 0.00 N ATOM 39 CA LYS A 4 -4.976 2.378 2.909 1.00 0.00 C ATOM 40 C LYS A 4 -4.445 3.727 3.381 1.00 0.00 C ATOM 41 O LYS A 4 -5.116 4.750 3.251 1.00 0.00 O ATOM 42 CB LYS A 4 -6.506 2.387 2.918 1.00 0.00 C ATOM 43 CG LYS A 4 -7.125 1.114 2.357 1.00 0.00 C ATOM 44 CD LYS A 4 -7.806 1.360 1.018 1.00 0.00 C ATOM 45 CE LYS A 4 -9.318 1.427 1.164 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.964 0.117 0.875 1.00 0.00 N ATOM 0 H LYS A 4 -4.976 1.181 4.630 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.625 2.207 1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.854 2.531 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.860 3.239 2.338 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.351 0.356 2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.851 0.719 3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.440 2.292 0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.542 0.563 0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.571 1.741 2.177 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.715 2.184 0.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.994 0.206 0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.744 -0.171 -0.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.605 -0.600 1.537 1.00 0.00 H new ATOM 60 N SER A 5 -3.232 3.722 3.928 1.00 0.00 N ATOM 61 CA SER A 5 -2.609 4.946 4.419 1.00 0.00 C ATOM 62 C SER A 5 -1.367 5.288 3.603 1.00 0.00 C ATOM 63 O SER A 5 -0.833 4.445 2.882 1.00 0.00 O ATOM 64 CB SER A 5 -2.237 4.796 5.895 1.00 0.00 C ATOM 65 OG SER A 5 -1.036 4.058 6.047 1.00 0.00 O ATOM 0 H SER A 5 -2.662 2.884 4.042 1.00 0.00 H new ATOM 0 HA SER A 5 -3.328 5.759 4.313 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.121 5.782 6.346 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.045 4.295 6.428 1.00 0.00 H new ATOM 0 HG SER A 5 -1.194 3.122 5.802 1.00 0.00 H new ATOM 71 N ILE A 6 -0.912 6.532 3.721 1.00 0.00 N ATOM 72 CA ILE A 6 0.269 6.986 2.996 1.00 0.00 C ATOM 73 C ILE A 6 1.442 7.232 3.955 1.00 0.00 C ATOM 74 O ILE A 6 1.288 7.956 4.939 1.00 0.00 O ATOM 75 CB ILE A 6 -0.020 8.284 2.217 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.308 8.143 1.404 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.151 8.629 1.309 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.564 8.386 2.213 1.00 0.00 C ATOM 0 H ILE A 6 -1.343 7.243 4.312 1.00 0.00 H new ATOM 0 HA ILE A 6 0.535 6.197 2.292 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.152 9.096 2.932 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.281 8.845 0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.350 7.142 0.976 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.932 9.548 0.766 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.049 8.769 1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.312 7.818 0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.438 8.269 1.572 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.615 7.667 3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.545 9.397 2.620 1.00 0.00 H new ATOM 90 N PRO A 7 2.638 6.645 3.698 1.00 0.00 N ATOM 91 CA PRO A 7 2.901 5.769 2.544 1.00 0.00 C ATOM 92 C PRO A 7 2.257 4.391 2.705 1.00 0.00 C ATOM 93 O PRO A 7 2.115 3.896 3.824 1.00 0.00 O ATOM 94 CB PRO A 7 4.424 5.651 2.532 1.00 0.00 C ATOM 95 CG PRO A 7 4.822 5.829 3.953 1.00 0.00 C ATOM 96 CD PRO A 7 3.838 6.804 4.543 1.00 0.00 C ATOM 0 HA PRO A 7 2.484 6.171 1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.744 4.682 2.148 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.876 6.411 1.895 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.797 4.879 4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.841 6.210 4.028 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.625 6.576 5.587 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.218 7.825 4.511 1.00 0.00 H new ATOM 104 N PRO A 8 1.857 3.745 1.590 1.00 0.00 N ATOM 105 CA PRO A 8 1.229 2.419 1.636 1.00 0.00 C ATOM 106 C PRO A 8 2.213 1.327 2.041 1.00 0.00 C ATOM 107 O PRO A 8 3.137 1.003 1.294 1.00 0.00 O ATOM 108 CB PRO A 8 0.747 2.200 0.200 1.00 0.00 C ATOM 109 CG PRO A 8 1.645 3.045 -0.634 1.00 0.00 C ATOM 110 CD PRO A 8 1.981 4.247 0.205 1.00 0.00 C ATOM 0 HA PRO A 8 0.431 2.373 2.377 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.815 1.150 -0.084 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.296 2.495 0.083 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.547 2.499 -0.912 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.153 3.341 -1.560 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.987 4.612 -0.001 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.297 5.074 0.015 1.00 0.00 H new ATOM 118 N GLN A 9 2.010 0.763 3.228 1.00 0.00 N ATOM 119 CA GLN A 9 2.880 -0.293 3.733 1.00 0.00 C ATOM 120 C GLN A 9 2.140 -1.626 3.802 1.00 0.00 C ATOM 121 O GLN A 9 0.935 -1.665 4.053 1.00 0.00 O ATOM 122 CB GLN A 9 3.416 0.078 5.118 1.00 0.00 C ATOM 123 CG GLN A 9 4.731 0.840 5.077 1.00 0.00 C ATOM 124 CD GLN A 9 5.701 0.387 6.153 1.00 0.00 C ATOM 125 OE1 GLN A 9 6.900 0.257 5.909 1.00 0.00 O ATOM 126 NE2 GLN A 9 5.183 0.144 7.352 1.00 0.00 N ATOM 0 H GLN A 9 1.250 1.020 3.858 1.00 0.00 H new ATOM 0 HA GLN A 9 3.717 -0.399 3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.672 0.682 5.637 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.551 -0.832 5.702 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.192 0.709 4.098 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.533 1.905 5.196 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.183 0.265 7.509 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.786 -0.164 8.115 1.00 0.00 H new ATOM 135 N CYS A 10 2.870 -2.715 3.583 1.00 0.00 N ATOM 136 CA CYS A 10 2.284 -4.050 3.622 1.00 0.00 C ATOM 137 C CYS A 10 2.758 -4.815 4.854 1.00 0.00 C ATOM 138 O CYS A 10 3.781 -4.477 5.450 1.00 0.00 O ATOM 139 CB CYS A 10 2.644 -4.827 2.353 1.00 0.00 C ATOM 140 SG CYS A 10 1.396 -4.708 1.030 1.00 0.00 S ATOM 0 H CYS A 10 3.869 -2.699 3.377 1.00 0.00 H new ATOM 0 HA CYS A 10 1.201 -3.943 3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.597 -4.460 1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.786 -5.877 2.610 1.00 0.00 H new ATOM 0 HG CYS A 10 1.790 -5.395 -0.001 1.00 0.00 H new ATOM 145 N TYR A 11 2.009 -5.846 5.230 1.00 0.00 N ATOM 146 CA TYR A 11 2.353 -6.658 6.391 1.00 0.00 C ATOM 147 C TYR A 11 1.922 -8.107 6.191 1.00 0.00 C ATOM 148 O TYR A 11 1.256 -8.389 5.172 1.00 0.00 O ATOM 149 CB TYR A 11 1.699 -6.089 7.651 1.00 0.00 C ATOM 150 CG TYR A 11 2.451 -4.923 8.252 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.205 -3.622 7.830 1.00 0.00 C ATOM 152 CD2 TYR A 11 3.407 -5.122 9.238 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.891 -2.553 8.375 1.00 0.00 C ATOM 154 CE2 TYR A 11 4.097 -4.059 9.789 1.00 0.00 C ATOM 155 CZ TYR A 11 3.835 -2.777 9.354 1.00 0.00 C ATOM 156 OH TYR A 11 4.520 -1.716 9.899 1.00 0.00 O ATOM 157 OXT TYR A 11 2.254 -8.948 7.053 1.00 0.00 O ATOM 0 H TYR A 11 1.160 -6.139 4.747 1.00 0.00 H new ATOM 0 HA TYR A 11 3.436 -6.634 6.510 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.684 -5.771 7.411 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.617 -6.880 8.396 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.466 -3.443 7.063 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.615 -6.125 9.581 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.688 -1.548 8.036 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.837 -4.231 10.556 1.00 0.00 H new ATOM 0 HH TYR A 11 5.148 -2.045 10.576 1.00 0.00 H new