USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.31 (180deg=-0.31) USER MOD Single : A 29 ASN : amide:sc= -0.0221 X(o=-0.022,f=-0.022) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.0913 F(o=-1.2,f=-0.091) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 11.714 3.477 -1.876 1.00 0.00 N ATOM 70 CA LYS A 28 11.240 2.063 -1.956 1.00 0.00 C ATOM 71 C LYS A 28 11.296 1.417 -0.558 1.00 0.00 C ATOM 72 O LYS A 28 11.112 0.226 -0.402 1.00 0.00 O ATOM 73 CB LYS A 28 12.157 1.315 -2.943 1.00 0.00 C ATOM 74 CG LYS A 28 13.642 1.507 -2.523 1.00 0.00 C ATOM 75 CD LYS A 28 14.562 0.622 -3.378 1.00 0.00 C ATOM 76 CE LYS A 28 15.988 0.680 -2.793 1.00 0.00 C ATOM 77 NZ LYS A 28 15.894 0.227 -1.366 1.00 0.00 N ATOM 0 HA LYS A 28 10.208 2.017 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.906 0.254 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.003 1.691 -3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.926 2.553 -2.637 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.763 1.256 -1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.198 -0.405 -3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.564 0.967 -4.412 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.663 0.038 -3.358 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.388 1.692 -2.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.838 0.251 -0.931 1.00 0.00 H new ATOM 89 N ASN A 29 11.565 2.256 0.415 1.00 0.00 N ATOM 90 CA ASN A 29 11.670 1.858 1.864 1.00 0.00 C ATOM 91 C ASN A 29 10.990 0.545 2.223 1.00 0.00 C ATOM 92 O ASN A 29 11.636 -0.409 2.615 1.00 0.00 O ATOM 93 CB ASN A 29 11.084 3.003 2.733 1.00 0.00 C ATOM 94 CG ASN A 29 10.933 2.543 4.195 1.00 0.00 C ATOM 95 OD1 ASN A 29 11.886 2.279 4.899 1.00 0.00 O ATOM 96 ND2 ASN A 29 9.742 2.427 4.699 1.00 0.00 N ATOM 0 H ASN A 29 11.724 3.251 0.257 1.00 0.00 H new ATOM 0 HA ASN A 29 12.729 1.693 2.061 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.736 3.875 2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.115 3.308 2.339 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.625 2.120 5.665 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.924 2.643 4.129 1.00 0.00 H new ATOM 103 N LEU A 30 9.697 0.587 2.073 1.00 0.00 N ATOM 104 CA LEU A 30 8.798 -0.575 2.355 1.00 0.00 C ATOM 105 C LEU A 30 9.465 -1.916 2.067 1.00 0.00 C ATOM 106 O LEU A 30 9.341 -2.848 2.831 1.00 0.00 O ATOM 107 CB LEU A 30 7.525 -0.434 1.503 1.00 0.00 C ATOM 108 CG LEU A 30 6.781 0.890 1.833 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.565 1.011 0.899 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.277 0.891 3.303 1.00 0.00 C ATOM 0 H LEU A 30 9.201 1.418 1.751 1.00 0.00 H new ATOM 0 HA LEU A 30 8.557 -0.563 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.786 -0.455 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.865 -1.282 1.685 1.00 0.00 H new ATOM 0 HG LEU A 30 7.468 1.725 1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.030 1.935 1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.902 1.022 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.900 0.162 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.760 1.828 3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.591 0.057 3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.126 0.789 3.979 1.00 0.00 H new ATOM 122 N ILE A 31 10.167 -1.962 0.970 1.00 0.00 N ATOM 123 CA ILE A 31 10.877 -3.211 0.552 1.00 0.00 C ATOM 124 C ILE A 31 12.348 -3.081 0.925 1.00 0.00 C ATOM 125 O ILE A 31 12.968 -4.039 1.348 1.00 0.00 O ATOM 126 CB ILE A 31 10.691 -3.399 -0.993 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.161 -3.380 -1.315 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.300 -4.762 -1.428 1.00 0.00 C ATOM 129 CD1 ILE A 31 8.889 -3.495 -2.838 1.00 0.00 C ATOM 0 H ILE A 31 10.283 -1.175 0.332 1.00 0.00 H new ATOM 0 HA ILE A 31 10.469 -4.087 1.057 1.00 0.00 H new ATOM 0 HB ILE A 31 11.195 -2.597 -1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.670 -4.203 -0.795 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.722 -2.457 -0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.170 -4.892 -2.502 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.363 -4.780 -1.186 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.794 -5.571 -0.901 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.814 -3.478 -3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.357 -2.657 -3.355 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.305 -4.431 -3.212 1.00 0.00 H new ATOM 141 N GLU A 32 12.844 -1.888 0.750 1.00 0.00 N ATOM 142 CA GLU A 32 14.276 -1.563 1.060 1.00 0.00 C ATOM 143 C GLU A 32 14.668 -2.112 2.421 1.00 0.00 C ATOM 144 O GLU A 32 15.801 -2.505 2.604 1.00 0.00 O ATOM 145 CB GLU A 32 14.553 -0.045 1.134 1.00 0.00 C ATOM 146 CG GLU A 32 16.110 0.229 0.996 1.00 0.00 C ATOM 147 CD GLU A 32 16.339 0.930 -0.353 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.878 2.019 -0.437 1.00 0.00 O ATOM 0 H GLU A 32 12.305 -1.098 0.395 1.00 0.00 H new ATOM 0 HA GLU A 32 14.847 -2.010 0.246 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.013 0.471 0.340 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.187 0.354 2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.464 0.853 1.817 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.669 -0.706 1.042 1.00 0.00 H new ATOM 155 N ARG A 33 13.728 -2.103 3.329 1.00 0.00 N ATOM 156 CA ARG A 33 14.021 -2.619 4.694 1.00 0.00 C ATOM 157 C ARG A 33 13.686 -4.093 4.789 1.00 0.00 C ATOM 158 O ARG A 33 14.488 -4.849 5.277 1.00 0.00 O ATOM 159 CB ARG A 33 13.202 -1.826 5.740 1.00 0.00 C ATOM 160 CG ARG A 33 13.741 -2.179 7.153 1.00 0.00 C ATOM 161 CD ARG A 33 12.860 -1.534 8.229 1.00 0.00 C ATOM 162 NE ARG A 33 12.853 -0.044 8.005 1.00 0.00 N ATOM 163 CZ ARG A 33 13.272 0.834 8.883 1.00 0.00 C ATOM 164 NH1 ARG A 33 13.745 0.453 10.035 1.00 0.00 N ATOM 165 NH2 ARG A 33 13.199 2.093 8.555 1.00 0.00 N ATOM 0 H ARG A 33 12.777 -1.763 3.184 1.00 0.00 H new ATOM 0 HA ARG A 33 15.085 -2.491 4.894 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.289 -0.755 5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.144 -2.077 5.664 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.756 -3.261 7.285 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.769 -1.831 7.256 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.846 -1.930 8.177 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.243 -1.767 9.223 1.00 0.00 H new ATOM 0 HE ARG A 33 12.500 0.303 7.113 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.793 -0.540 10.263 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.068 1.148 10.709 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.826 2.362 7.644 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.514 2.809 9.209 1.00 0.00 H new ATOM 179 N GLN A 34 12.532 -4.478 4.336 1.00 0.00 N ATOM 180 CA GLN A 34 12.120 -5.925 4.396 1.00 0.00 C ATOM 181 C GLN A 34 13.283 -6.932 4.337 1.00 0.00 C ATOM 182 O GLN A 34 13.368 -7.807 5.174 1.00 0.00 O ATOM 183 CB GLN A 34 11.139 -6.234 3.226 1.00 0.00 C ATOM 184 CG GLN A 34 9.725 -5.707 3.592 1.00 0.00 C ATOM 185 CD GLN A 34 8.732 -5.835 2.424 1.00 0.00 C ATOM 186 OE1 GLN A 34 9.133 -6.180 1.236 1.00 0.00 O flip ATOM 187 NE2 GLN A 34 7.549 -5.621 2.562 1.00 0.00 N flip ATOM 0 H GLN A 34 11.841 -3.854 3.920 1.00 0.00 H new ATOM 0 HA GLN A 34 11.650 -6.053 5.371 1.00 0.00 H new ATOM 0 HB2 GLN A 34 11.489 -5.763 2.308 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.103 -7.307 3.040 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.345 -6.260 4.451 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.796 -4.662 3.892 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.183 -5.347 3.474 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.918 -5.714 1.766 1.00 0.00 H new ATOM 196 N ARG A 35 14.142 -6.793 3.359 1.00 0.00 N ATOM 197 CA ARG A 35 15.298 -7.764 3.266 1.00 0.00 C ATOM 198 C ARG A 35 16.669 -7.274 3.786 1.00 0.00 C ATOM 199 O ARG A 35 17.646 -7.986 3.675 1.00 0.00 O ATOM 200 CB ARG A 35 15.447 -8.176 1.803 1.00 0.00 C ATOM 201 CG ARG A 35 14.116 -8.792 1.313 1.00 0.00 C ATOM 202 CD ARG A 35 14.278 -9.286 -0.127 1.00 0.00 C ATOM 203 NE ARG A 35 12.965 -9.906 -0.520 1.00 0.00 N ATOM 204 CZ ARG A 35 12.268 -9.560 -1.576 1.00 0.00 C ATOM 205 NH1 ARG A 35 12.707 -8.635 -2.381 1.00 0.00 N ATOM 206 NH2 ARG A 35 11.140 -10.172 -1.790 1.00 0.00 N ATOM 0 H ARG A 35 14.105 -6.075 2.636 1.00 0.00 H new ATOM 0 HA ARG A 35 15.036 -8.585 3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 35 15.708 -7.311 1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.257 -8.897 1.696 1.00 0.00 H new ATOM 0 HG2 ARG A 35 13.826 -9.619 1.961 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.319 -8.050 1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 35 14.532 -8.461 -0.793 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.087 -10.014 -0.198 1.00 0.00 H new ATOM 0 HE ARG A 35 12.591 -10.646 0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 35 13.598 -8.175 -2.192 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.160 -8.371 -3.200 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.823 -10.896 -1.146 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.573 -9.927 -2.602 1.00 0.00 H new ATOM 220 N TYR A 36 16.704 -6.092 4.325 1.00 0.00 N ATOM 221 CA TYR A 36 17.964 -5.481 4.871 1.00 0.00 C ATOM 222 C TYR A 36 17.756 -4.841 6.255 1.00 0.00 C ATOM 223 O TYR A 36 16.665 -4.724 6.766 1.00 0.00 O ATOM 224 CB TYR A 36 18.476 -4.403 3.875 1.00 0.00 C ATOM 225 CG TYR A 36 19.466 -4.993 2.853 1.00 0.00 C ATOM 226 CD1 TYR A 36 20.724 -5.394 3.267 1.00 0.00 C ATOM 227 CD2 TYR A 36 19.134 -5.123 1.517 1.00 0.00 C ATOM 228 CE1 TYR A 36 21.631 -5.911 2.366 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.045 -5.642 0.617 1.00 0.00 C ATOM 230 CZ TYR A 36 21.296 -6.038 1.034 1.00 0.00 C ATOM 231 OH TYR A 36 22.194 -6.548 0.119 1.00 0.00 O ATOM 0 H TYR A 36 15.883 -5.494 4.417 1.00 0.00 H new ATOM 0 HA TYR A 36 18.696 -6.280 4.990 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.629 -3.963 3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 36 18.961 -3.598 4.428 1.00 0.00 H new ATOM 0 HD1 TYR A 36 20.999 -5.301 4.307 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.156 -4.817 1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 36 22.609 -6.218 2.705 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.773 -5.738 -0.424 1.00 0.00 H new ATOM 0 HH TYR A 36 21.782 -6.563 -0.770 1.00 0.00 H new