USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 3 LYS NZ :NH3+ 150:sc= -0.172 (180deg=-1.38) USER MOD Single : A 6 SER OG : rot -32:sc= 1.06 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.674 3.079 2.424 1.00 0.00 N ATOM 2 CA GLY A 2 -5.639 3.993 3.553 1.00 0.00 C ATOM 3 C GLY A 2 -4.171 4.195 3.946 1.00 0.00 C ATOM 4 O GLY A 2 -3.506 5.104 3.489 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.098 4.945 3.288 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.207 3.588 4.391 1.00 0.00 H new ATOM 8 N LYS A 3 -3.673 3.329 4.776 1.00 0.00 N ATOM 9 CA LYS A 3 -2.245 3.391 5.228 1.00 0.00 C ATOM 10 C LYS A 3 -1.504 2.216 4.629 1.00 0.00 C ATOM 11 O LYS A 3 -0.299 2.201 4.472 1.00 0.00 O ATOM 12 CB LYS A 3 -2.260 3.233 6.722 1.00 0.00 C ATOM 13 CG LYS A 3 -2.510 4.593 7.366 1.00 0.00 C ATOM 14 CD LYS A 3 -1.180 5.330 7.551 1.00 0.00 C ATOM 15 CE LYS A 3 -1.372 6.813 7.233 1.00 0.00 C ATOM 16 NZ LYS A 3 -2.638 7.290 7.854 1.00 0.00 N ATOM 0 H LYS A 3 -4.205 2.556 5.176 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.767 4.324 4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.037 2.528 7.018 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.311 2.823 7.066 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.180 5.184 6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.003 4.465 8.330 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.824 5.209 8.574 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.420 4.902 6.897 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.528 7.390 7.611 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.403 6.964 6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.548 8.298 8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.423 7.163 7.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.829 6.743 8.718 1.00 0.00 H new ATOM 30 N VAL A 4 -2.270 1.276 4.233 1.00 0.00 N ATOM 31 CA VAL A 4 -1.820 0.094 3.564 1.00 0.00 C ATOM 32 C VAL A 4 -1.588 0.588 2.189 1.00 0.00 C ATOM 33 O VAL A 4 -0.864 0.063 1.415 1.00 0.00 O ATOM 34 CB VAL A 4 -3.038 -0.760 3.544 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.140 0.189 3.068 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.875 -1.906 2.549 1.00 0.00 C ATOM 0 H VAL A 4 -3.281 1.299 4.367 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.958 -0.424 3.984 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.248 -1.213 4.513 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.087 -0.349 3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.231 1.021 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.888 0.572 2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.776 -2.519 2.549 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.712 -1.500 1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.020 -2.518 2.836 1.00 0.00 H new ATOM 46 N LEU A 5 -2.312 1.639 1.966 1.00 0.00 N ATOM 47 CA LEU A 5 -2.414 2.376 0.753 1.00 0.00 C ATOM 48 C LEU A 5 -1.071 2.553 0.134 1.00 0.00 C ATOM 49 O LEU A 5 -0.956 3.102 -0.945 1.00 0.00 O ATOM 50 CB LEU A 5 -3.004 3.666 1.149 1.00 0.00 C ATOM 51 CG LEU A 5 -3.228 4.520 -0.092 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.455 5.412 0.114 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.996 5.390 -0.351 1.00 0.00 C ATOM 0 H LEU A 5 -2.900 2.037 2.699 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.022 1.870 0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.949 3.503 1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.343 4.182 1.845 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.394 3.870 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.614 6.023 -0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.332 4.789 0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.293 6.060 0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.161 5.999 -1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.822 6.040 0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.126 4.752 -0.505 1.00 0.00 H new ATOM 65 N SER A 6 -0.035 2.084 0.784 1.00 0.00 N ATOM 66 CA SER A 6 1.280 2.242 0.159 1.00 0.00 C ATOM 67 C SER A 6 2.125 0.952 -0.043 1.00 0.00 C ATOM 68 O SER A 6 3.254 1.032 -0.485 1.00 0.00 O ATOM 69 CB SER A 6 2.053 3.325 0.911 1.00 0.00 C ATOM 70 OG SER A 6 3.282 3.591 0.246 1.00 0.00 O ATOM 0 H SER A 6 -0.054 1.616 1.690 1.00 0.00 H new ATOM 0 HA SER A 6 1.083 2.540 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.457 4.235 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.245 3.003 1.934 1.00 0.00 H new ATOM 0 HG SER A 6 3.612 2.769 -0.173 1.00 0.00 H new ATOM 76 N LYS A 7 1.628 -0.212 0.253 1.00 0.00 N ATOM 77 CA LYS A 7 2.419 -1.459 0.061 1.00 0.00 C ATOM 78 C LYS A 7 1.775 -2.266 -1.070 1.00 0.00 C ATOM 79 O LYS A 7 2.423 -2.735 -1.986 1.00 0.00 O ATOM 80 CB LYS A 7 2.303 -2.232 1.357 1.00 0.00 C ATOM 81 CG LYS A 7 0.999 -1.785 2.019 1.00 0.00 C ATOM 82 CD LYS A 7 0.781 -2.574 3.314 1.00 0.00 C ATOM 83 CE LYS A 7 1.504 -1.882 4.474 1.00 0.00 C ATOM 84 NZ LYS A 7 0.888 -2.305 5.765 1.00 0.00 N ATOM 0 H LYS A 7 0.690 -0.357 0.627 1.00 0.00 H new ATOM 0 HA LYS A 7 3.460 -1.256 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.293 -3.305 1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.155 -2.030 2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.037 -0.717 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.162 -1.944 1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.285 -2.647 3.530 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.153 -3.592 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.563 -2.139 4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.438 -0.800 4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.378 -1.836 6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.117 -2.038 5.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.973 -3.336 5.869 1.00 0.00 H new ATOM 98 N ILE A 8 0.482 -2.399 -0.988 1.00 0.00 N ATOM 99 CA ILE A 8 -0.305 -3.133 -1.999 1.00 0.00 C ATOM 100 C ILE A 8 0.041 -2.624 -3.421 1.00 0.00 C ATOM 101 O ILE A 8 0.168 -3.363 -4.377 1.00 0.00 O ATOM 102 CB ILE A 8 -1.737 -2.947 -1.633 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.358 -1.836 -2.423 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.842 -2.733 -0.130 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.473 -1.285 -1.610 1.00 0.00 C ATOM 0 H ILE A 8 -0.077 -2.011 -0.228 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.075 -4.198 -2.013 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.302 -3.844 -1.887 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.622 -1.062 -2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.726 -2.205 -3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.888 -2.596 0.146 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.440 -3.603 0.390 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.273 -1.847 0.152 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.952 -0.471 -2.154 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.204 -2.070 -1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.083 -0.910 -0.664 1.00 0.00 H new ATOM 117 N PHE A 9 0.235 -1.351 -3.487 1.00 0.00 N ATOM 118 CA PHE A 9 0.639 -0.580 -4.710 1.00 0.00 C ATOM 119 C PHE A 9 2.037 -1.040 -5.034 1.00 0.00 C ATOM 120 O PHE A 9 2.649 -0.647 -6.006 1.00 0.00 O ATOM 121 CB PHE A 9 0.636 0.927 -4.311 1.00 0.00 C ATOM 122 CG PHE A 9 -0.175 0.963 -3.049 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.283 0.269 -1.930 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.480 1.460 -3.049 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.530 0.062 -0.905 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.255 1.284 -1.973 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.774 0.548 -0.905 1.00 0.00 C ATOM 0 H PHE A 9 0.121 -0.750 -2.671 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.018 -0.728 -5.567 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.647 1.299 -4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.191 1.546 -5.090 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.298 -0.099 -1.899 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.862 1.984 -3.913 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.182 -0.508 -0.057 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.246 1.712 -1.938 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.416 0.363 -0.056 1.00 0.00 H new ATOM 137 N GLY A 10 2.529 -1.887 -4.182 1.00 0.00 N ATOM 138 CA GLY A 10 3.908 -2.432 -4.362 1.00 0.00 C ATOM 139 C GLY A 10 4.783 -1.394 -5.072 1.00 0.00 C ATOM 140 O GLY A 10 5.580 -1.722 -5.929 1.00 0.00 O ATOM 0 H GLY A 10 2.035 -2.232 -3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.339 -2.684 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.873 -3.352 -4.945 1.00 0.00 H new ATOM 144 N ASN A 11 4.645 -0.142 -4.720 1.00 0.00 N ATOM 145 CA ASN A 11 5.470 0.913 -5.375 1.00 0.00 C ATOM 146 C ASN A 11 5.512 2.159 -4.481 1.00 0.00 C ATOM 147 O ASN A 11 6.480 2.405 -3.791 1.00 0.00 O ATOM 148 CB ASN A 11 4.855 1.268 -6.733 1.00 0.00 C ATOM 149 CG ASN A 11 5.181 2.720 -7.086 1.00 0.00 C ATOM 150 OD1 ASN A 11 6.320 3.053 -7.348 1.00 0.00 O ATOM 151 ND2 ASN A 11 4.222 3.604 -7.102 1.00 0.00 N ATOM 0 H ASN A 11 3.997 0.194 -4.008 1.00 0.00 H new ATOM 0 HA ASN A 11 6.485 0.545 -5.524 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.242 0.601 -7.503 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.775 1.125 -6.702 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.428 4.576 -7.335 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.266 3.324 -6.882 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.373 3.368 1.369 1.00 0.00 C HETATM 160 O1 MYR A 1 -7.012 4.399 1.298 1.00 0.00 O HETATM 161 C2 MYR A 1 -6.104 2.525 0.151 1.00 0.00 C HETATM 162 C3 MYR A 1 -6.143 1.069 0.575 1.00 0.00 C HETATM 163 C4 MYR A 1 -5.258 0.244 -0.370 1.00 0.00 C HETATM 164 C5 MYR A 1 -6.122 -0.067 -1.624 1.00 0.00 C HETATM 165 C6 MYR A 1 -5.904 1.029 -2.669 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.208 1.288 -3.425 1.00 0.00 C HETATM 167 C8 MYR A 1 -6.891 1.911 -4.789 1.00 0.00 C HETATM 168 C9 MYR A 1 -6.350 0.835 -5.733 1.00 0.00 C HETATM 169 C10 MYR A 1 -4.880 1.119 -6.071 1.00 0.00 C HETATM 170 C11 MYR A 1 -4.207 -0.166 -6.572 1.00 0.00 C HETATM 171 C12 MYR A 1 -3.868 -1.095 -5.393 1.00 0.00 C HETATM 172 C13 MYR A 1 -3.985 -2.555 -5.853 1.00 0.00 C HETATM 173 C14 MYR A 1 -5.453 -3.007 -5.824 1.00 0.00 C HETATM 0 H143 MYR A 1 -5.840 -2.922 -4.809 1.00 0.00 H new HETATM 0 H142 MYR A 1 -6.041 -2.376 -6.490 1.00 0.00 H new HETATM 0 H141 MYR A 1 -5.521 -4.044 -6.153 1.00 0.00 H new HETATM 0 H132 MYR A 1 -3.585 -2.659 -6.862 1.00 0.00 H new HETATM 0 H131 MYR A 1 -3.387 -3.196 -5.206 1.00 0.00 H new HETATM 0 H122 MYR A 1 -2.859 -0.894 -5.034 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.546 -0.908 -4.560 1.00 0.00 H new HETATM 0 H112 MYR A 1 -4.868 -0.681 -7.269 1.00 0.00 H new HETATM 0 H111 MYR A 1 -3.298 0.083 -7.119 1.00 0.00 H new HETATM 0 H102 MYR A 1 -4.816 1.896 -6.833 1.00 0.00 H new HETATM 0 H101 MYR A 1 -4.360 1.494 -5.189 1.00 0.00 H new HETATM 0 H92 MYR A 1 -6.441 -0.147 -5.268 1.00 0.00 H new HETATM 0 H91 MYR A 1 -6.943 0.811 -6.647 1.00 0.00 H new HETATM 0 H82 MYR A 1 -7.789 2.361 -5.212 1.00 0.00 H new HETATM 0 H81 MYR A 1 -6.158 2.709 -4.674 1.00 0.00 H new HETATM 0 H72 MYR A 1 -7.756 0.355 -3.558 1.00 0.00 H new HETATM 0 H71 MYR A 1 -7.849 1.955 -2.848 1.00 0.00 H new HETATM 0 H62 MYR A 1 -5.566 1.945 -2.184 1.00 0.00 H new HETATM 0 H61 MYR A 1 -5.122 0.729 -3.366 1.00 0.00 H new HETATM 0 H52 MYR A 1 -5.850 -1.039 -2.036 1.00 0.00 H new HETATM 0 H51 MYR A 1 -7.176 -0.121 -1.350 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.361 0.799 -0.645 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.928 -0.676 0.112 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.792 0.967 1.602 1.00 0.00 H new HETATM 0 H31 MYR A 1 -7.168 0.698 0.550 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.850 2.718 -0.619 1.00 0.00 H new HETATM 0 H21 MYR A 1 -5.133 2.772 -0.277 1.00 0.00 H new