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+ -155:sc= -4.07! (180deg=-5.71!) USER MOD Single : A 6 SER OG : rot 180:sc= -0.671 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.11! C(o=-1.1!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.825 1.478 -1.594 1.00 0.00 N ATOM 2 CA GLY A 2 4.150 0.094 -2.037 1.00 0.00 C ATOM 3 C GLY A 2 3.610 -0.886 -0.994 1.00 0.00 C ATOM 4 O GLY A 2 3.365 -2.042 -1.275 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.705 -0.106 -3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.228 -0.026 -2.148 1.00 0.00 H new ATOM 8 N LYS A 3 3.436 -0.423 0.216 1.00 0.00 N ATOM 9 CA LYS A 3 2.928 -1.309 1.300 1.00 0.00 C ATOM 10 C LYS A 3 1.456 -0.937 1.609 1.00 0.00 C ATOM 11 O LYS A 3 0.738 -1.706 2.152 1.00 0.00 O ATOM 12 CB LYS A 3 3.828 -1.150 2.546 1.00 0.00 C ATOM 13 CG LYS A 3 5.294 -0.924 2.140 1.00 0.00 C ATOM 14 CD LYS A 3 5.988 -2.278 1.967 1.00 0.00 C ATOM 15 CE LYS A 3 6.910 -2.232 0.748 1.00 0.00 C ATOM 16 NZ LYS A 3 6.114 -1.867 -0.456 1.00 0.00 N ATOM 0 H LYS A 3 3.626 0.538 0.500 1.00 0.00 H new ATOM 0 HA LYS A 3 2.958 -2.354 0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.479 -0.310 3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.753 -2.041 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.342 -0.357 1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.807 -0.335 2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.563 -2.520 2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.245 -3.065 1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.706 -1.504 0.907 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.388 -3.201 0.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.587 -2.231 -1.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.164 -2.283 -0.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.035 -0.832 -0.519 1.00 0.00 H new ATOM 30 N VAL A 4 1.063 0.224 1.180 1.00 0.00 N ATOM 31 CA VAL A 4 -0.224 0.866 1.226 1.00 0.00 C ATOM 32 C VAL A 4 -1.293 0.091 0.560 1.00 0.00 C ATOM 33 O VAL A 4 -2.225 -0.444 1.126 1.00 0.00 O ATOM 34 CB VAL A 4 0.116 1.948 0.334 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.581 3.144 1.129 1.00 0.00 C ATOM 36 CG2 VAL A 4 1.172 1.372 -0.443 1.00 0.00 C ATOM 0 H VAL A 4 1.738 0.835 0.721 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.596 1.067 2.231 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.708 2.314 -0.279 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.836 3.956 0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.216 3.468 1.799 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.459 2.872 1.715 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.527 2.101 -1.171 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.993 1.086 0.214 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.801 0.490 -0.964 1.00 0.00 H new ATOM 46 N LEU A 5 -0.973 -0.034 -0.667 1.00 0.00 N ATOM 47 CA LEU A 5 -1.596 -0.803 -1.676 1.00 0.00 C ATOM 48 C LEU A 5 -1.939 -2.017 -1.024 1.00 0.00 C ATOM 49 O LEU A 5 -2.820 -2.801 -1.316 1.00 0.00 O ATOM 50 CB LEU A 5 -0.411 -0.988 -2.423 1.00 0.00 C ATOM 51 CG LEU A 5 -0.445 0.131 -3.351 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.967 0.183 -3.840 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.506 -0.268 -4.395 1.00 0.00 C ATOM 0 H LEU A 5 -0.164 0.464 -1.038 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.467 -0.432 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.476 -0.963 -1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.405 -1.946 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.723 1.120 -2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.074 0.997 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.638 0.351 -2.997 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.220 -0.761 -4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.599 0.523 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.204 -1.194 -4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.466 -0.415 -3.900 1.00 0.00 H new ATOM 65 N SER A 6 -1.159 -2.102 -0.084 1.00 0.00 N ATOM 66 CA SER A 6 -1.194 -3.129 0.801 1.00 0.00 C ATOM 67 C SER A 6 -1.323 -2.596 2.213 1.00 0.00 C ATOM 68 O SER A 6 -1.736 -3.294 3.110 1.00 0.00 O ATOM 69 CB SER A 6 0.092 -3.799 0.425 1.00 0.00 C ATOM 70 OG SER A 6 0.238 -5.056 1.070 1.00 0.00 O ATOM 0 H SER A 6 -0.429 -1.415 0.106 1.00 0.00 H new ATOM 0 HA SER A 6 -2.033 -3.824 0.771 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.127 -3.938 -0.655 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.930 -3.154 0.691 1.00 0.00 H new ATOM 0 HG SER A 6 1.087 -5.465 0.801 1.00 0.00 H new ATOM 76 N LYS A 7 -0.946 -1.357 2.420 1.00 0.00 N ATOM 77 CA LYS A 7 -1.054 -0.777 3.738 1.00 0.00 C ATOM 78 C LYS A 7 -2.266 0.112 3.792 1.00 0.00 C ATOM 79 O LYS A 7 -3.137 -0.138 4.602 1.00 0.00 O ATOM 80 CB LYS A 7 0.272 -0.195 4.261 1.00 0.00 C ATOM 81 CG LYS A 7 1.279 -1.351 4.561 1.00 0.00 C ATOM 82 CD LYS A 7 0.601 -2.630 5.058 1.00 0.00 C ATOM 83 CE LYS A 7 1.656 -3.542 5.688 1.00 0.00 C ATOM 84 NZ LYS A 7 0.991 -4.723 6.308 1.00 0.00 N ATOM 0 H LYS A 7 -0.567 -0.738 1.704 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.233 -1.558 4.477 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.696 0.486 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.092 0.386 5.165 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.844 -1.575 3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.996 -1.014 5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.171 -2.387 5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.108 -3.140 4.231 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.368 -3.869 4.930 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.222 -2.994 6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.710 -5.341 6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.329 -4.402 7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.470 -5.251 5.579 1.00 0.00 H new ATOM 98 N ILE A 8 -2.491 1.021 2.904 1.00 0.00 N ATOM 99 CA ILE A 8 -3.684 1.624 2.938 1.00 0.00 C ATOM 100 C ILE A 8 -4.548 0.549 2.412 1.00 0.00 C ATOM 101 O ILE A 8 -5.374 -0.091 3.055 1.00 0.00 O ATOM 102 CB ILE A 8 -3.495 2.803 1.969 1.00 0.00 C ATOM 103 CG1 ILE A 8 -4.303 2.746 0.770 1.00 0.00 C ATOM 104 CG2 ILE A 8 -2.130 3.021 1.546 1.00 0.00 C ATOM 105 CD1 ILE A 8 -5.420 1.934 1.192 1.00 0.00 C ATOM 0 H ILE A 8 -1.846 1.326 2.175 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.083 2.007 3.877 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.828 3.633 2.591 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.620 3.737 0.445 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.764 2.295 -0.063 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.091 3.871 0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.507 3.225 2.417 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.760 2.131 1.036 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.116 1.813 0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.059 0.955 1.508 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.929 2.420 2.025 1.00 0.00 H new ATOM 117 N PHE A 9 -4.298 0.441 1.182 1.00 0.00 N ATOM 118 CA PHE A 9 -4.983 -0.495 0.269 1.00 0.00 C ATOM 119 C PHE A 9 -5.024 -1.776 1.052 1.00 0.00 C ATOM 120 O PHE A 9 -5.889 -2.612 0.885 1.00 0.00 O ATOM 121 CB PHE A 9 -4.083 -0.473 -0.891 1.00 0.00 C ATOM 122 CG PHE A 9 -4.122 0.810 -1.706 1.00 0.00 C ATOM 123 CD1 PHE A 9 -5.188 1.160 -2.511 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.997 1.639 -1.663 1.00 0.00 C ATOM 125 CE1 PHE A 9 -5.112 2.351 -3.242 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.911 2.788 -2.368 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.968 3.167 -3.165 1.00 0.00 C ATOM 0 H PHE A 9 -3.588 1.005 0.716 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.000 -0.298 -0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.062 -0.635 -0.544 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.334 -1.309 -1.544 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.062 0.528 -2.575 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.163 1.349 -1.041 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.939 2.647 -3.871 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.024 3.402 -2.307 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.919 4.087 -3.729 1.00 0.00 H new ATOM 137 N GLY A 10 -4.130 -1.871 2.002 1.00 0.00 N ATOM 138 CA GLY A 10 -4.178 -3.057 2.909 1.00 0.00 C ATOM 139 C GLY A 10 -3.713 -4.319 2.191 1.00 0.00 C ATOM 140 O GLY A 10 -3.989 -4.516 1.024 1.00 0.00 O ATOM 0 H GLY A 10 -3.386 -1.198 2.187 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.548 -2.878 3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.195 -3.197 3.275 1.00 0.00 H new ATOM 144 N ASN A 11 -3.018 -5.178 2.891 1.00 0.00 N ATOM 145 CA ASN A 11 -2.530 -6.445 2.275 1.00 0.00 C ATOM 146 C ASN A 11 -3.493 -6.871 1.169 1.00 0.00 C ATOM 147 O ASN A 11 -3.095 -7.420 0.163 1.00 0.00 O ATOM 148 CB ASN A 11 -2.465 -7.543 3.340 1.00 0.00 C ATOM 149 CG ASN A 11 -2.107 -6.933 4.699 1.00 0.00 C ATOM 150 OD1 ASN A 11 -2.319 -5.760 4.932 1.00 0.00 O ATOM 151 ND2 ASN A 11 -1.567 -7.689 5.614 1.00 0.00 N ATOM 0 H ASN A 11 -2.766 -5.053 3.872 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.536 -6.286 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.424 -8.057 3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.722 -8.289 3.060 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.324 -7.295 6.523 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.388 -8.674 5.421 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 3.793 2.465 -2.447 1.00 0.00 C HETATM 160 O1 MYR A 1 4.025 2.287 -3.626 1.00 0.00 O HETATM 161 C2 MYR A 1 3.043 3.708 -1.966 1.00 0.00 C HETATM 162 C3 MYR A 1 2.055 4.169 -3.049 1.00 0.00 C HETATM 163 C4 MYR A 1 0.613 4.166 -2.505 1.00 0.00 C HETATM 164 C5 MYR A 1 -0.192 5.284 -3.186 1.00 0.00 C HETATM 165 C6 MYR A 1 -0.370 6.451 -2.208 1.00 0.00 C HETATM 166 C7 MYR A 1 -1.205 7.555 -2.866 1.00 0.00 C HETATM 167 C8 MYR A 1 -0.292 8.698 -3.327 1.00 0.00 C HETATM 168 C9 MYR A 1 -0.196 9.764 -2.228 1.00 0.00 C HETATM 169 C10 MYR A 1 0.384 11.058 -2.818 1.00 0.00 C HETATM 170 C11 MYR A 1 1.754 11.361 -2.194 1.00 0.00 C HETATM 171 C12 MYR A 1 1.575 12.185 -0.915 1.00 0.00 C HETATM 172 C13 MYR A 1 1.174 11.265 0.238 1.00 0.00 C HETATM 173 C14 MYR A 1 1.374 12.000 1.566 1.00 0.00 C HETATM 0 H143 MYR A 1 2.422 12.281 1.672 1.00 0.00 H new HETATM 0 H142 MYR A 1 0.754 12.896 1.583 1.00 0.00 H new HETATM 0 H141 MYR A 1 1.089 11.346 2.390 1.00 0.00 H new HETATM 0 H132 MYR A 1 0.133 10.961 0.131 1.00 0.00 H new HETATM 0 H131 MYR A 1 1.775 10.356 0.219 1.00 0.00 H new HETATM 0 H122 MYR A 1 2.502 12.705 -0.673 1.00 0.00 H new HETATM 0 H121 MYR A 1 0.812 12.948 -1.066 1.00 0.00 H new HETATM 0 H112 MYR A 1 2.274 10.430 -1.967 1.00 0.00 H new HETATM 0 H111 MYR A 1 2.374 11.907 -2.905 1.00 0.00 H new HETATM 0 H102 MYR A 1 0.483 10.960 -3.899 1.00 0.00 H new HETATM 0 H101 MYR A 1 -0.299 11.888 -2.634 1.00 0.00 H new HETATM 0 H92 MYR A 1 -1.182 9.955 -1.805 1.00 0.00 H new HETATM 0 H91 MYR A 1 0.436 9.407 -1.415 1.00 0.00 H new HETATM 0 H82 MYR A 1 0.700 8.312 -3.559 1.00 0.00 H new HETATM 0 H81 MYR A 1 -0.683 9.141 -4.243 1.00 0.00 H new HETATM 0 H72 MYR A 1 -1.753 7.150 -3.717 1.00 0.00 H new HETATM 0 H71 MYR A 1 -1.946 7.932 -2.161 1.00 0.00 H new HETATM 0 H62 MYR A 1 -0.861 6.104 -1.299 1.00 0.00 H new HETATM 0 H61 MYR A 1 0.604 6.844 -1.915 1.00 0.00 H new HETATM 0 H52 MYR A 1 0.324 5.623 -4.084 1.00 0.00 H new HETATM 0 H51 MYR A 1 -1.165 4.907 -3.500 1.00 0.00 H new HETATM 0 H42 MYR A 1 0.144 3.200 -2.692 1.00 0.00 H new HETATM 0 H41 MYR A 1 0.620 4.314 -1.425 1.00 0.00 H new HETATM 0 H32 MYR A 1 2.320 5.171 -3.387 1.00 0.00 H new HETATM 0 H31 MYR A 1 2.124 3.511 -3.915 1.00 0.00 H new HETATM 0 H22 MYR A 1 2.508 3.487 -1.042 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.750 4.507 -1.741 1.00 0.00 H new