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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0424) USER MOD Single : A 11 ASN : amide:sc= -0.0193 X(o=-0.019,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.615 1.065 -2.547 1.00 0.00 N ATOM 2 CA GLY A 2 3.996 -0.374 -2.644 1.00 0.00 C ATOM 3 C GLY A 2 3.404 -1.211 -1.501 1.00 0.00 C ATOM 4 O GLY A 2 2.890 -2.287 -1.727 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.655 -0.774 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.082 -0.462 -2.631 1.00 0.00 H new ATOM 8 N LYS A 3 3.535 -0.782 -0.275 1.00 0.00 N ATOM 9 CA LYS A 3 3.058 -1.594 0.846 1.00 0.00 C ATOM 10 C LYS A 3 1.793 -0.942 1.507 1.00 0.00 C ATOM 11 O LYS A 3 1.336 -1.352 2.539 1.00 0.00 O ATOM 12 CB LYS A 3 4.277 -1.761 1.752 1.00 0.00 C ATOM 13 CG LYS A 3 3.968 -1.422 3.177 1.00 0.00 C ATOM 14 CD LYS A 3 3.280 -2.622 3.849 1.00 0.00 C ATOM 15 CE LYS A 3 4.131 -3.078 5.028 1.00 0.00 C ATOM 16 NZ LYS A 3 3.533 -4.305 5.625 1.00 0.00 N ATOM 0 H LYS A 3 3.959 0.108 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 3 2.694 -2.581 0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.634 -2.789 1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.085 -1.122 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.885 -1.169 3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.321 -0.546 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.282 -2.344 4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.158 -3.436 3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.150 -3.280 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.189 -2.287 5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.113 -4.617 6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.568 -4.097 5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.500 -5.059 4.909 1.00 0.00 H new ATOM 30 N VAL A 4 1.266 0.067 0.880 1.00 0.00 N ATOM 31 CA VAL A 4 0.095 0.853 1.231 1.00 0.00 C ATOM 32 C VAL A 4 -1.098 0.083 0.838 1.00 0.00 C ATOM 33 O VAL A 4 -1.982 -0.349 1.546 1.00 0.00 O ATOM 34 CB VAL A 4 0.162 1.900 0.270 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.456 3.214 0.872 1.00 0.00 C ATOM 36 CG2 VAL A 4 1.200 1.453 -0.542 1.00 0.00 C ATOM 0 H VAL A 4 1.684 0.405 0.013 1.00 0.00 H new ATOM 0 HA VAL A 4 0.057 1.144 2.281 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.778 2.074 -0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.495 3.972 0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.326 3.470 1.587 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.417 3.173 1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.370 2.172 -1.344 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.108 1.350 0.052 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.936 0.486 -0.971 1.00 0.00 H new ATOM 46 N LEU A 5 -0.881 -0.234 -0.363 1.00 0.00 N ATOM 47 CA LEU A 5 -1.595 -1.132 -1.129 1.00 0.00 C ATOM 48 C LEU A 5 -1.847 -2.208 -0.203 1.00 0.00 C ATOM 49 O LEU A 5 -2.681 -3.090 -0.270 1.00 0.00 O ATOM 50 CB LEU A 5 -0.461 -1.506 -1.866 1.00 0.00 C ATOM 51 CG LEU A 5 -0.383 -0.477 -2.894 1.00 0.00 C ATOM 52 CD1 LEU A 5 1.056 -0.518 -3.326 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.427 -0.894 -3.936 1.00 0.00 C ATOM 0 H LEU A 5 -0.110 0.180 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.503 -0.846 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.435 -1.525 -1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.571 -2.501 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.611 0.555 -2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.223 0.226 -4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.698 -0.300 -2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.291 -1.509 -3.714 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.436 -0.171 -4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.176 -1.880 -4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.412 -0.929 -3.470 1.00 0.00 H new ATOM 65 N SER A 6 -0.960 -2.027 0.673 1.00 0.00 N ATOM 66 CA SER A 6 -0.742 -2.812 1.777 1.00 0.00 C ATOM 67 C SER A 6 -0.849 -2.017 3.081 1.00 0.00 C ATOM 68 O SER A 6 -1.133 -2.565 4.126 1.00 0.00 O ATOM 69 CB SER A 6 0.567 -3.450 1.388 1.00 0.00 C ATOM 70 OG SER A 6 0.514 -4.856 1.599 1.00 0.00 O ATOM 0 H SER A 6 -0.308 -1.244 0.621 1.00 0.00 H new ATOM 0 HA SER A 6 -1.477 -3.580 2.019 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.784 -3.241 0.341 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.378 -3.018 1.974 1.00 0.00 H new ATOM 0 HG SER A 6 1.370 -5.258 1.341 1.00 0.00 H new ATOM 76 N LYS A 7 -0.723 -0.723 3.019 1.00 0.00 N ATOM 77 CA LYS A 7 -0.947 0.070 4.219 1.00 0.00 C ATOM 78 C LYS A 7 -2.347 0.709 4.129 1.00 0.00 C ATOM 79 O LYS A 7 -2.955 1.042 5.127 1.00 0.00 O ATOM 80 CB LYS A 7 0.046 1.217 4.477 1.00 0.00 C ATOM 81 CG LYS A 7 1.496 0.780 4.396 1.00 0.00 C ATOM 82 CD LYS A 7 1.864 -0.181 5.539 1.00 0.00 C ATOM 83 CE LYS A 7 2.052 0.587 6.854 1.00 0.00 C ATOM 84 NZ LYS A 7 3.389 1.245 6.855 1.00 0.00 N ATOM 0 H LYS A 7 -0.474 -0.195 2.182 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.822 -0.636 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.129 2.011 3.751 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.145 1.640 5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.676 0.292 3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.143 1.656 4.434 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.081 -0.929 5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.781 -0.716 5.290 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.266 1.334 6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.969 -0.094 7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.575 1.651 7.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.122 0.542 6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.404 2.001 6.141 1.00 0.00 H new ATOM 98 N ILE A 8 -2.799 1.004 2.914 1.00 0.00 N ATOM 99 CA ILE A 8 -4.019 1.726 2.670 1.00 0.00 C ATOM 100 C ILE A 8 -5.110 0.776 2.283 1.00 0.00 C ATOM 101 O ILE A 8 -6.168 0.591 2.851 1.00 0.00 O ATOM 102 CB ILE A 8 -3.684 2.495 1.447 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.894 3.688 1.762 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.820 2.780 0.595 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.800 3.107 2.529 1.00 0.00 C ATOM 0 H ILE A 8 -2.308 0.737 2.061 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.345 2.309 3.532 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.056 1.838 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.543 4.198 0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.461 4.417 2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.489 3.345 -0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.274 1.844 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.553 3.366 1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.114 3.895 2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.200 2.606 3.411 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.267 2.384 1.912 1.00 0.00 H new ATOM 117 N PHE A 9 -4.690 0.212 1.240 1.00 0.00 N ATOM 118 CA PHE A 9 -5.277 -0.780 0.418 1.00 0.00 C ATOM 119 C PHE A 9 -5.149 -2.046 1.205 1.00 0.00 C ATOM 120 O PHE A 9 -6.011 -2.901 1.232 1.00 0.00 O ATOM 121 CB PHE A 9 -4.199 -0.752 -0.627 1.00 0.00 C ATOM 122 CG PHE A 9 -4.003 0.610 -1.256 1.00 0.00 C ATOM 123 CD1 PHE A 9 -4.849 1.112 -2.197 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.905 1.350 -0.882 1.00 0.00 C ATOM 125 CE1 PHE A 9 -4.585 2.361 -2.751 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.620 2.586 -1.414 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.471 3.106 -2.366 1.00 0.00 C ATOM 0 H PHE A 9 -3.775 0.470 0.872 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.305 -0.673 0.071 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.260 -1.074 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.442 -1.472 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.715 0.548 -2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.237 0.942 -0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.257 2.762 -3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.749 3.137 -1.093 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.278 4.073 -2.806 1.00 0.00 H new ATOM 137 N GLY A 10 -4.013 -2.148 1.860 1.00 0.00 N ATOM 138 CA GLY A 10 -3.763 -3.369 2.675 1.00 0.00 C ATOM 139 C GLY A 10 -5.025 -3.752 3.441 1.00 0.00 C ATOM 140 O GLY A 10 -5.715 -2.916 3.986 1.00 0.00 O ATOM 0 H GLY A 10 -3.267 -1.452 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.456 -4.191 2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.945 -3.190 3.372 1.00 0.00 H new ATOM 144 N ASN A 11 -5.319 -5.020 3.488 1.00 0.00 N ATOM 145 CA ASN A 11 -6.525 -5.490 4.219 1.00 0.00 C ATOM 146 C ASN A 11 -6.574 -4.832 5.599 1.00 0.00 C ATOM 147 O ASN A 11 -7.582 -4.863 6.276 1.00 0.00 O ATOM 148 CB ASN A 11 -6.438 -7.008 4.380 1.00 0.00 C ATOM 149 CG ASN A 11 -7.336 -7.687 3.344 1.00 0.00 C ATOM 150 OD1 ASN A 11 -8.509 -7.390 3.251 1.00 0.00 O ATOM 151 ND2 ASN A 11 -6.829 -8.597 2.557 1.00 0.00 N ATOM 0 H ASN A 11 -4.769 -5.757 3.047 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.425 -5.225 3.664 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.407 -7.338 4.255 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.745 -7.295 5.386 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.419 -9.058 1.864 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.843 -8.847 2.635 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 3.418 1.728 -3.656 1.00 0.00 C HETATM 160 O1 MYR A 1 3.534 1.201 -4.744 1.00 0.00 O HETATM 161 C2 MYR A 1 2.702 3.069 -3.483 1.00 0.00 C HETATM 162 C3 MYR A 1 1.299 2.980 -4.103 1.00 0.00 C HETATM 163 C4 MYR A 1 0.234 3.555 -3.154 1.00 0.00 C HETATM 164 C5 MYR A 1 -0.538 4.667 -3.870 1.00 0.00 C HETATM 165 C6 MYR A 1 0.358 5.892 -4.039 1.00 0.00 C HETATM 166 C7 MYR A 1 -0.508 7.153 -3.995 1.00 0.00 C HETATM 167 C8 MYR A 1 0.336 8.368 -4.380 1.00 0.00 C HETATM 168 C9 MYR A 1 1.385 8.621 -3.297 1.00 0.00 C HETATM 169 C10 MYR A 1 1.435 10.115 -2.975 1.00 0.00 C HETATM 170 C11 MYR A 1 1.622 10.907 -4.269 1.00 0.00 C HETATM 171 C12 MYR A 1 2.513 12.122 -4.002 1.00 0.00 C HETATM 172 C13 MYR A 1 1.883 12.996 -2.912 1.00 0.00 C HETATM 173 C14 MYR A 1 0.473 13.414 -3.338 1.00 0.00 C HETATM 0 H143 MYR A 1 0.527 13.979 -4.268 1.00 0.00 H new HETATM 0 H142 MYR A 1 -0.140 12.525 -3.488 1.00 0.00 H new HETATM 0 H141 MYR A 1 0.027 14.035 -2.561 1.00 0.00 H new HETATM 0 H132 MYR A 1 1.842 12.447 -1.971 1.00 0.00 H new HETATM 0 H131 MYR A 1 2.498 13.879 -2.739 1.00 0.00 H new HETATM 0 H122 MYR A 1 3.506 11.796 -3.691 1.00 0.00 H new HETATM 0 H121 MYR A 1 2.639 12.700 -4.917 1.00 0.00 H new HETATM 0 H112 MYR A 1 2.073 10.274 -5.033 1.00 0.00 H new HETATM 0 H111 MYR A 1 0.654 11.230 -4.653 1.00 0.00 H new HETATM 0 H102 MYR A 1 0.515 10.422 -2.477 1.00 0.00 H new HETATM 0 H101 MYR A 1 2.254 10.323 -2.287 1.00 0.00 H new HETATM 0 H92 MYR A 1 1.141 8.053 -2.399 1.00 0.00 H new HETATM 0 H91 MYR A 1 2.363 8.278 -3.635 1.00 0.00 H new HETATM 0 H82 MYR A 1 0.823 8.197 -5.340 1.00 0.00 H new HETATM 0 H81 MYR A 1 -0.301 9.245 -4.497 1.00 0.00 H new HETATM 0 H72 MYR A 1 -1.351 7.052 -4.679 1.00 0.00 H new HETATM 0 H71 MYR A 1 -0.922 7.287 -2.996 1.00 0.00 H new HETATM 0 H62 MYR A 1 1.107 5.922 -3.248 1.00 0.00 H new HETATM 0 H61 MYR A 1 0.896 5.837 -4.986 1.00 0.00 H new HETATM 0 H52 MYR A 1 -0.878 4.317 -4.844 1.00 0.00 H new HETATM 0 H51 MYR A 1 -1.427 4.932 -3.298 1.00 0.00 H new HETATM 0 H42 MYR A 1 -0.450 2.768 -2.838 1.00 0.00 H new HETATM 0 H41 MYR A 1 0.707 3.947 -2.254 1.00 0.00 H new HETATM 0 H32 MYR A 1 1.281 3.524 -5.047 1.00 0.00 H new HETATM 0 H31 MYR A 1 1.064 1.940 -4.330 1.00 0.00 H new HETATM 0 H22 MYR A 1 2.629 3.321 -2.425 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.274 3.864 -3.962 1.00 0.00 H new