USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ 161:sc= -0.215 (180deg=-0.936) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.527 (180deg=-1.31) USER MOD Single : A 11 ASN : amide:sc= -0.105 K(o=-0.1,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.699 0.423 -2.821 1.00 0.00 N ATOM 2 CA GLY A 2 3.763 -1.023 -2.424 1.00 0.00 C ATOM 3 C GLY A 2 3.466 -1.300 -0.941 1.00 0.00 C ATOM 4 O GLY A 2 3.266 -2.443 -0.568 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.054 -1.584 -3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.756 -1.406 -2.658 1.00 0.00 H new ATOM 8 N LYS A 3 3.486 -0.326 -0.075 1.00 0.00 N ATOM 9 CA LYS A 3 3.265 -0.636 1.379 1.00 0.00 C ATOM 10 C LYS A 3 1.899 -0.098 1.896 1.00 0.00 C ATOM 11 O LYS A 3 1.601 -0.175 3.039 1.00 0.00 O ATOM 12 CB LYS A 3 4.418 -0.018 2.195 1.00 0.00 C ATOM 13 CG LYS A 3 4.285 1.509 2.303 1.00 0.00 C ATOM 14 CD LYS A 3 5.175 2.179 1.252 1.00 0.00 C ATOM 15 CE LYS A 3 5.058 3.706 1.359 1.00 0.00 C ATOM 16 NZ LYS A 3 5.238 4.132 2.776 1.00 0.00 N ATOM 0 H LYS A 3 3.642 0.657 -0.298 1.00 0.00 H new ATOM 0 HA LYS A 3 3.245 -1.719 1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.431 -0.453 3.194 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.370 -0.268 1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.246 1.805 2.156 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.572 1.839 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.212 1.875 1.395 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.882 1.853 0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.810 4.182 0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.084 4.031 0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.478 5.143 2.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.356 3.970 3.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.006 3.580 3.209 1.00 0.00 H new ATOM 30 N VAL A 4 1.128 0.477 1.038 1.00 0.00 N ATOM 31 CA VAL A 4 -0.130 1.141 1.288 1.00 0.00 C ATOM 32 C VAL A 4 -1.193 0.273 0.835 1.00 0.00 C ATOM 33 O VAL A 4 -2.035 -0.276 1.508 1.00 0.00 O ATOM 34 CB VAL A 4 -0.038 2.201 0.330 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.002 3.535 0.939 1.00 0.00 C ATOM 36 CG2 VAL A 4 1.185 1.898 -0.250 1.00 0.00 C ATOM 0 H VAL A 4 1.375 0.503 0.049 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.309 1.428 2.324 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.893 2.251 -0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.072 4.290 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.906 3.697 1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.870 3.610 1.594 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.412 2.631 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.965 1.921 0.512 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.141 0.903 -0.694 1.00 0.00 H new ATOM 46 N LEU A 5 -0.920 0.045 -0.385 1.00 0.00 N ATOM 47 CA LEU A 5 -1.547 -0.873 -1.199 1.00 0.00 C ATOM 48 C LEU A 5 -1.694 -2.013 -0.325 1.00 0.00 C ATOM 49 O LEU A 5 -2.437 -2.966 -0.431 1.00 0.00 O ATOM 50 CB LEU A 5 -0.429 -1.121 -1.972 1.00 0.00 C ATOM 51 CG LEU A 5 -0.476 -0.096 -2.994 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.943 0.016 -3.427 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.431 -0.694 -4.023 1.00 0.00 C ATOM 0 H LEU A 5 -0.180 0.551 -0.871 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.479 -0.630 -1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.486 -1.056 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.458 -2.120 -2.407 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.828 0.904 -2.740 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.027 0.772 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.561 0.303 -2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.282 -0.945 -3.815 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.549 -0.001 -4.856 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.026 -1.637 -4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.401 -0.872 -3.559 1.00 0.00 H new ATOM 65 N SER A 6 -0.828 -1.762 0.547 1.00 0.00 N ATOM 66 CA SER A 6 -0.485 -2.522 1.631 1.00 0.00 C ATOM 67 C SER A 6 -0.798 -1.811 2.934 1.00 0.00 C ATOM 68 O SER A 6 -1.325 -2.413 3.851 1.00 0.00 O ATOM 69 CB SER A 6 0.967 -2.743 1.347 1.00 0.00 C ATOM 70 OG SER A 6 1.310 -4.108 1.500 1.00 0.00 O ATOM 0 H SER A 6 -0.277 -0.905 0.503 1.00 0.00 H new ATOM 0 HA SER A 6 -1.032 -3.456 1.763 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.197 -2.418 0.332 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.570 -2.135 2.021 1.00 0.00 H new ATOM 0 HG SER A 6 2.263 -4.229 1.308 1.00 0.00 H new ATOM 76 N LYS A 7 -0.533 -0.550 3.040 1.00 0.00 N ATOM 77 CA LYS A 7 -0.886 0.112 4.285 1.00 0.00 C ATOM 78 C LYS A 7 -2.307 0.681 4.180 1.00 0.00 C ATOM 79 O LYS A 7 -2.940 0.942 5.183 1.00 0.00 O ATOM 80 CB LYS A 7 0.119 1.213 4.728 1.00 0.00 C ATOM 81 CG LYS A 7 1.476 0.625 5.202 1.00 0.00 C ATOM 82 CD LYS A 7 1.340 -0.807 5.732 1.00 0.00 C ATOM 83 CE LYS A 7 2.686 -1.267 6.294 1.00 0.00 C ATOM 84 NZ LYS A 7 3.397 -0.107 6.904 1.00 0.00 N ATOM 0 H LYS A 7 -0.095 0.033 2.327 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.841 -0.648 5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.294 1.896 3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.321 1.798 5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.183 0.637 4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.891 1.261 5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.575 -0.849 6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.020 -1.474 4.932 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.532 -2.046 7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.293 -1.702 5.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.176 -0.452 7.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.780 0.500 6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.732 0.441 7.486 1.00 0.00 H new ATOM 98 N ILE A 8 -2.793 0.986 2.978 1.00 0.00 N ATOM 99 CA ILE A 8 -4.072 1.626 2.822 1.00 0.00 C ATOM 100 C ILE A 8 -5.097 0.630 2.385 1.00 0.00 C ATOM 101 O ILE A 8 -6.135 0.330 2.945 1.00 0.00 O ATOM 102 CB ILE A 8 -3.819 2.519 1.675 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.137 3.726 2.124 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.971 2.774 0.844 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.975 3.155 2.814 1.00 0.00 C ATOM 0 H ILE A 8 -2.308 0.794 2.102 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.427 2.106 3.734 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.152 1.987 0.997 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.847 4.369 1.293 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.757 4.326 2.790 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.690 3.439 0.027 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.340 1.833 0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.754 3.242 1.441 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.357 3.960 3.213 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.314 2.519 3.631 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.390 2.562 2.111 1.00 0.00 H new ATOM 117 N PHE A 9 -4.649 0.177 1.311 1.00 0.00 N ATOM 118 CA PHE A 9 -5.172 -0.800 0.423 1.00 0.00 C ATOM 119 C PHE A 9 -5.000 -2.123 1.111 1.00 0.00 C ATOM 120 O PHE A 9 -5.857 -2.984 1.087 1.00 0.00 O ATOM 121 CB PHE A 9 -4.096 -0.630 -0.608 1.00 0.00 C ATOM 122 CG PHE A 9 -4.013 0.776 -1.156 1.00 0.00 C ATOM 123 CD1 PHE A 9 -4.936 1.281 -2.021 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.952 1.568 -0.786 1.00 0.00 C ATOM 125 CE1 PHE A 9 -4.785 2.575 -2.494 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.785 2.853 -1.237 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.712 3.373 -2.111 1.00 0.00 C ATOM 0 H PHE A 9 -3.759 0.528 0.957 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.205 -0.731 0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.135 -0.899 -0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.276 -1.323 -1.430 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.776 0.680 -2.335 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.216 1.160 -0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.520 2.974 -3.178 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.942 3.445 -0.912 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.609 4.379 -2.491 1.00 0.00 H new ATOM 137 N GLY A 10 -3.855 -2.288 1.742 1.00 0.00 N ATOM 138 CA GLY A 10 -3.630 -3.596 2.448 1.00 0.00 C ATOM 139 C GLY A 10 -3.711 -3.434 3.966 1.00 0.00 C ATOM 140 O GLY A 10 -3.149 -4.219 4.709 1.00 0.00 O ATOM 0 H GLY A 10 -3.098 -1.607 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.374 -4.321 2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.653 -3.995 2.175 1.00 0.00 H new ATOM 144 N ASN A 11 -4.412 -2.452 4.449 1.00 0.00 N ATOM 145 CA ASN A 11 -4.525 -2.298 5.926 1.00 0.00 C ATOM 146 C ASN A 11 -3.127 -2.309 6.552 1.00 0.00 C ATOM 147 O ASN A 11 -2.362 -1.385 6.392 1.00 0.00 O ATOM 148 CB ASN A 11 -5.331 -3.473 6.477 1.00 0.00 C ATOM 149 CG ASN A 11 -6.823 -3.210 6.275 1.00 0.00 C ATOM 150 OD1 ASN A 11 -7.222 -2.102 5.981 1.00 0.00 O ATOM 151 ND2 ASN A 11 -7.673 -4.190 6.424 1.00 0.00 N ATOM 0 H ASN A 11 -4.908 -1.754 3.894 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.019 -1.356 6.164 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.042 -4.394 5.971 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.116 -3.610 7.537 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.671 -4.024 6.293 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.339 -5.122 6.671 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 4.767 1.066 -3.002 1.00 0.00 C HETATM 160 O1 MYR A 1 5.881 0.622 -2.790 1.00 0.00 O HETATM 161 C2 MYR A 1 4.049 2.236 -2.313 1.00 0.00 C HETATM 162 C3 MYR A 1 3.278 3.072 -3.373 1.00 0.00 C HETATM 163 C4 MYR A 1 1.868 3.411 -2.851 1.00 0.00 C HETATM 164 C5 MYR A 1 0.978 4.028 -3.925 1.00 0.00 C HETATM 165 C6 MYR A 1 1.272 5.530 -4.042 1.00 0.00 C HETATM 166 C7 MYR A 1 0.650 6.089 -5.327 1.00 0.00 C HETATM 167 C8 MYR A 1 -0.566 6.971 -4.994 1.00 0.00 C HETATM 168 C9 MYR A 1 -0.115 8.293 -4.349 1.00 0.00 C HETATM 169 C10 MYR A 1 0.486 9.222 -5.408 1.00 0.00 C HETATM 170 C11 MYR A 1 1.883 9.660 -4.963 1.00 0.00 C HETATM 171 C12 MYR A 1 2.578 10.404 -6.106 1.00 0.00 C HETATM 172 C13 MYR A 1 3.942 10.903 -5.626 1.00 0.00 C HETATM 173 C14 MYR A 1 4.735 9.735 -5.047 1.00 0.00 C HETATM 0 H143 MYR A 1 4.189 9.305 -4.207 1.00 0.00 H new HETATM 0 H142 MYR A 1 4.876 8.975 -5.815 1.00 0.00 H new HETATM 0 H141 MYR A 1 5.707 10.089 -4.705 1.00 0.00 H new HETATM 0 H132 MYR A 1 4.489 11.353 -6.455 1.00 0.00 H new HETATM 0 H131 MYR A 1 3.813 11.679 -4.871 1.00 0.00 H new HETATM 0 H122 MYR A 1 2.701 9.743 -6.964 1.00 0.00 H new HETATM 0 H121 MYR A 1 1.965 11.244 -6.435 1.00 0.00 H new HETATM 0 H112 MYR A 1 1.811 10.305 -4.087 1.00 0.00 H new HETATM 0 H111 MYR A 1 2.472 8.790 -4.671 1.00 0.00 H new HETATM 0 H102 MYR A 1 0.542 8.709 -6.368 1.00 0.00 H new HETATM 0 H101 MYR A 1 -0.153 10.094 -5.549 1.00 0.00 H new HETATM 0 H92 MYR A 1 -0.964 8.779 -3.868 1.00 0.00 H new HETATM 0 H91 MYR A 1 0.621 8.093 -3.570 1.00 0.00 H new HETATM 0 H82 MYR A 1 -1.132 7.178 -5.902 1.00 0.00 H new HETATM 0 H81 MYR A 1 -1.234 6.439 -4.317 1.00 0.00 H new HETATM 0 H72 MYR A 1 1.391 6.672 -5.874 1.00 0.00 H new HETATM 0 H71 MYR A 1 0.346 5.269 -5.978 1.00 0.00 H new HETATM 0 H62 MYR A 1 0.871 6.056 -3.176 1.00 0.00 H new HETATM 0 H61 MYR A 1 2.349 5.699 -4.047 1.00 0.00 H new HETATM 0 H52 MYR A 1 1.154 3.538 -4.882 1.00 0.00 H new HETATM 0 H51 MYR A 1 -0.071 3.872 -3.675 1.00 0.00 H new HETATM 0 H42 MYR A 1 1.397 2.504 -2.471 1.00 0.00 H new HETATM 0 H41 MYR A 1 1.951 4.102 -2.012 1.00 0.00 H new HETATM 0 H32 MYR A 1 3.824 3.989 -3.592 1.00 0.00 H new HETATM 0 H31 MYR A 1 3.205 2.514 -4.306 1.00 0.00 H new HETATM 0 H22 MYR A 1 3.358 1.859 -1.560 1.00 0.00 H new HETATM 0 H21 MYR A 1 4.772 2.865 -1.795 1.00 0.00 H new