USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.243 (180deg=-0.243) USER MOD Single : A 29 ASN : amide:sc= 0.801 K(o=0.8,f=-4.4!) USER MOD Single : A 34 GLN : amide:sc= -0.0301 K(o=-0.03,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.356 -1.353 -0.850 1.00 0.00 N ATOM 59 CA TYR A 27 8.320 -0.053 -1.607 1.00 0.00 C ATOM 60 C TYR A 27 9.156 0.952 -0.792 1.00 0.00 C ATOM 61 O TYR A 27 10.208 1.404 -1.209 1.00 0.00 O ATOM 62 CB TYR A 27 6.841 0.416 -1.749 1.00 0.00 C ATOM 63 CG TYR A 27 6.753 1.414 -2.921 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.874 0.955 -4.225 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.559 2.767 -2.707 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.803 1.832 -5.288 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.487 3.642 -3.776 1.00 0.00 C ATOM 68 CZ TYR A 27 6.610 3.179 -5.068 1.00 0.00 C ATOM 69 OH TYR A 27 6.533 4.058 -6.128 1.00 0.00 O ATOM 0 HA TYR A 27 8.729 -0.149 -2.613 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.189 -0.438 -1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.503 0.886 -0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.025 -0.098 -4.410 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.463 3.142 -1.699 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.899 1.461 -6.298 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.333 4.696 -3.597 1.00 0.00 H new ATOM 0 HH TYR A 27 6.394 4.967 -5.790 1.00 0.00 H new ATOM 79 N LYS A 28 8.650 1.263 0.374 1.00 0.00 N ATOM 80 CA LYS A 28 9.342 2.224 1.297 1.00 0.00 C ATOM 81 C LYS A 28 10.782 1.704 1.465 1.00 0.00 C ATOM 82 O LYS A 28 11.784 2.336 1.182 1.00 0.00 O ATOM 83 CB LYS A 28 8.597 2.230 2.662 1.00 0.00 C ATOM 84 CG LYS A 28 9.172 3.328 3.566 1.00 0.00 C ATOM 85 CD LYS A 28 8.603 4.692 3.147 1.00 0.00 C ATOM 86 CE LYS A 28 9.525 5.769 3.682 1.00 0.00 C ATOM 87 NZ LYS A 28 10.820 5.618 2.951 1.00 0.00 N ATOM 0 H LYS A 28 7.773 0.888 0.734 1.00 0.00 H new ATOM 0 HA LYS A 28 9.347 3.242 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.532 2.398 2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.698 1.258 3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.923 3.123 4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.260 3.339 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.531 4.757 2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.596 4.822 3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.100 6.760 3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.670 5.657 4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.492 6.339 3.283 1.00 0.00 H new ATOM 99 N ASN A 29 10.784 0.489 1.936 1.00 0.00 N ATOM 100 CA ASN A 29 12.019 -0.307 2.215 1.00 0.00 C ATOM 101 C ASN A 29 12.995 -0.388 1.057 1.00 0.00 C ATOM 102 O ASN A 29 14.116 -0.825 1.203 1.00 0.00 O ATOM 103 CB ASN A 29 11.606 -1.751 2.640 1.00 0.00 C ATOM 104 CG ASN A 29 10.440 -1.706 3.638 1.00 0.00 C ATOM 105 OD1 ASN A 29 9.358 -1.275 3.297 1.00 0.00 O ATOM 106 ND2 ASN A 29 10.583 -2.123 4.858 1.00 0.00 N ATOM 0 H ASN A 29 9.925 -0.016 2.153 1.00 0.00 H new ATOM 0 HA ASN A 29 12.545 0.218 3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.317 -2.327 1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.458 -2.262 3.090 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.796 -2.084 5.506 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.482 -2.490 5.169 1.00 0.00 H new ATOM 113 N LEU A 30 12.509 0.044 -0.061 1.00 0.00 N ATOM 114 CA LEU A 30 13.289 0.056 -1.320 1.00 0.00 C ATOM 115 C LEU A 30 13.784 1.496 -1.537 1.00 0.00 C ATOM 116 O LEU A 30 14.974 1.736 -1.594 1.00 0.00 O ATOM 117 CB LEU A 30 12.329 -0.482 -2.433 1.00 0.00 C ATOM 118 CG LEU A 30 12.533 0.202 -3.792 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.954 -0.053 -4.339 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.515 -0.360 -4.795 1.00 0.00 C ATOM 0 H LEU A 30 11.560 0.406 -0.159 1.00 0.00 H new ATOM 0 HA LEU A 30 14.176 -0.578 -1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.482 -1.555 -2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.297 -0.339 -2.113 1.00 0.00 H new ATOM 0 HG LEU A 30 12.396 1.275 -3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.068 0.444 -5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.690 0.341 -3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.109 -1.125 -4.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.654 0.121 -5.763 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.663 -1.435 -4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.505 -0.166 -4.435 1.00 0.00 H new ATOM 132 N LEU A 31 12.893 2.448 -1.650 1.00 0.00 N ATOM 133 CA LEU A 31 13.380 3.859 -1.859 1.00 0.00 C ATOM 134 C LEU A 31 14.322 4.249 -0.707 1.00 0.00 C ATOM 135 O LEU A 31 15.209 5.074 -0.826 1.00 0.00 O ATOM 136 CB LEU A 31 12.173 4.821 -1.911 1.00 0.00 C ATOM 137 CG LEU A 31 11.229 4.487 -3.113 1.00 0.00 C ATOM 138 CD1 LEU A 31 10.095 5.534 -3.170 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.993 4.533 -4.460 1.00 0.00 C ATOM 0 H LEU A 31 11.881 2.325 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 31 13.923 3.925 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.613 4.756 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.528 5.848 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 31 10.834 3.482 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.433 5.308 -4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.528 5.507 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.523 6.527 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.309 4.296 -5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.405 5.531 -4.611 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.803 3.804 -4.444 1.00 0.00 H new ATOM 151 N GLU A 32 14.089 3.617 0.410 1.00 0.00 N ATOM 152 CA GLU A 32 14.930 3.898 1.609 1.00 0.00 C ATOM 153 C GLU A 32 16.004 2.830 1.831 1.00 0.00 C ATOM 154 O GLU A 32 16.465 2.664 2.942 1.00 0.00 O ATOM 155 CB GLU A 32 13.969 4.012 2.817 1.00 0.00 C ATOM 156 CG GLU A 32 13.122 5.291 2.584 1.00 0.00 C ATOM 157 CD GLU A 32 11.960 5.408 3.557 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.129 5.316 4.758 1.00 0.00 O ATOM 0 H GLU A 32 13.356 2.921 0.545 1.00 0.00 H new ATOM 0 HA GLU A 32 15.483 4.827 1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.331 3.131 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.526 4.080 3.751 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.762 6.168 2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.738 5.287 1.564 1.00 0.00 H new ATOM 165 N ARG A 33 16.380 2.144 0.778 1.00 0.00 N ATOM 166 CA ARG A 33 17.439 1.091 0.927 1.00 0.00 C ATOM 167 C ARG A 33 18.753 1.711 0.438 1.00 0.00 C ATOM 168 O ARG A 33 19.772 1.540 1.070 1.00 0.00 O ATOM 169 CB ARG A 33 17.098 -0.199 0.080 1.00 0.00 C ATOM 170 CG ARG A 33 17.054 -0.033 -1.473 1.00 0.00 C ATOM 171 CD ARG A 33 18.056 -0.987 -2.132 1.00 0.00 C ATOM 172 NE ARG A 33 17.617 -2.397 -1.826 1.00 0.00 N ATOM 173 CZ ARG A 33 16.956 -3.142 -2.683 1.00 0.00 C ATOM 174 NH1 ARG A 33 16.618 -2.647 -3.839 1.00 0.00 N ATOM 175 NH2 ARG A 33 16.643 -4.364 -2.351 1.00 0.00 N ATOM 0 H ARG A 33 16.008 2.263 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 33 17.509 0.775 1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.835 -0.966 0.319 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.129 -0.574 0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.049 -0.238 -1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.288 0.997 -1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.089 -0.822 -3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.061 -0.808 -1.751 1.00 0.00 H new ATOM 0 HE ARG A 33 17.843 -2.790 -0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.866 -1.686 -4.075 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.105 -3.220 -4.509 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.911 -4.729 -1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.130 -4.955 -3.005 1.00 0.00 H new ATOM 189 N GLN A 34 18.661 2.407 -0.672 1.00 0.00 N ATOM 190 CA GLN A 34 19.816 3.107 -1.329 1.00 0.00 C ATOM 191 C GLN A 34 20.931 3.463 -0.335 1.00 0.00 C ATOM 192 O GLN A 34 22.005 2.904 -0.307 1.00 0.00 O ATOM 193 CB GLN A 34 19.252 4.388 -2.000 1.00 0.00 C ATOM 194 CG GLN A 34 18.581 4.084 -3.357 1.00 0.00 C ATOM 195 CD GLN A 34 19.685 4.010 -4.415 1.00 0.00 C ATOM 196 OE1 GLN A 34 20.420 3.050 -4.495 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.850 4.998 -5.245 1.00 0.00 N ATOM 0 H GLN A 34 17.782 2.524 -1.176 1.00 0.00 H new ATOM 0 HA GLN A 34 20.273 2.443 -2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.527 4.857 -1.334 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.059 5.105 -2.148 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.032 3.143 -3.310 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.860 4.861 -3.610 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.241 5.815 -5.193 1.00 0.00 H new ATOM 0 HE22 GLN A 34 20.588 4.956 -5.948 1.00 0.00 H new