USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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 HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.425 (180deg=-0.425) USER MOD Single : A 29 ASN : amide:sc= 0.771 K(o=0.77,f=-5.3!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 11.026 3.417 -1.750 1.00 0.00 N ATOM 70 CA LYS A 28 11.074 1.931 -1.883 1.00 0.00 C ATOM 71 C LYS A 28 11.376 1.303 -0.520 1.00 0.00 C ATOM 72 O LYS A 28 11.434 0.094 -0.388 1.00 0.00 O ATOM 73 CB LYS A 28 12.168 1.550 -2.909 1.00 0.00 C ATOM 74 CG LYS A 28 13.565 2.000 -2.441 1.00 0.00 C ATOM 75 CD LYS A 28 14.640 1.297 -3.307 1.00 0.00 C ATOM 76 CE LYS A 28 16.030 1.563 -2.708 1.00 0.00 C ATOM 77 NZ LYS A 28 15.912 1.297 -1.241 1.00 0.00 N ATOM 0 HA LYS A 28 10.112 1.557 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.165 0.471 -3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.941 2.009 -3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.660 3.082 -2.528 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.708 1.751 -1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.448 0.225 -3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.596 1.666 -4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.780 0.915 -3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.343 2.591 -2.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.831 1.463 -0.783 1.00 0.00 H new ATOM 89 N ASN A 29 11.573 2.165 0.448 1.00 0.00 N ATOM 90 CA ASN A 29 11.873 1.770 1.861 1.00 0.00 C ATOM 91 C ASN A 29 11.170 0.470 2.210 1.00 0.00 C ATOM 92 O ASN A 29 11.776 -0.465 2.699 1.00 0.00 O ATOM 93 CB ASN A 29 11.409 2.899 2.807 1.00 0.00 C ATOM 94 CG ASN A 29 12.154 4.180 2.429 1.00 0.00 C ATOM 95 OD1 ASN A 29 12.119 4.599 1.291 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.836 4.841 3.317 1.00 0.00 N ATOM 0 H ASN A 29 11.536 3.175 0.308 1.00 0.00 H new ATOM 0 HA ASN A 29 12.946 1.615 1.974 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.332 3.047 2.722 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.613 2.633 3.844 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.328 5.694 3.051 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.879 4.507 4.280 1.00 0.00 H new ATOM 103 N LEU A 30 9.896 0.507 1.928 1.00 0.00 N ATOM 104 CA LEU A 30 8.955 -0.636 2.161 1.00 0.00 C ATOM 105 C LEU A 30 9.633 -2.000 1.984 1.00 0.00 C ATOM 106 O LEU A 30 9.478 -2.901 2.783 1.00 0.00 O ATOM 107 CB LEU A 30 7.782 -0.491 1.170 1.00 0.00 C ATOM 108 CG LEU A 30 7.055 0.867 1.388 1.00 0.00 C ATOM 109 CD1 LEU A 30 6.118 1.134 0.190 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.210 0.803 2.680 1.00 0.00 C ATOM 0 H LEU A 30 9.443 1.327 1.524 1.00 0.00 H new ATOM 0 HA LEU A 30 8.605 -0.599 3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.152 -0.553 0.147 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.079 -1.313 1.305 1.00 0.00 H new ATOM 0 HG LEU A 30 7.793 1.664 1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.604 2.084 0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.704 1.174 -0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.384 0.332 0.117 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.702 1.756 2.830 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.470 0.007 2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.861 0.601 3.531 1.00 0.00 H new ATOM 122 N ILE A 31 10.381 -2.077 0.919 1.00 0.00 N ATOM 123 CA ILE A 31 11.109 -3.336 0.586 1.00 0.00 C ATOM 124 C ILE A 31 12.548 -3.184 1.046 1.00 0.00 C ATOM 125 O ILE A 31 13.131 -4.087 1.619 1.00 0.00 O ATOM 126 CB ILE A 31 11.011 -3.561 -0.957 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.517 -3.527 -1.426 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.648 -4.917 -1.347 1.00 0.00 C ATOM 129 CD1 ILE A 31 8.647 -4.585 -0.696 1.00 0.00 C ATOM 0 H ILE A 31 10.521 -1.314 0.257 1.00 0.00 H new ATOM 0 HA ILE A 31 10.678 -4.203 1.086 1.00 0.00 H new ATOM 0 HB ILE A 31 11.555 -2.756 -1.451 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.105 -2.534 -1.247 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.472 -3.702 -2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.571 -5.058 -2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.698 -4.924 -1.054 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.124 -5.725 -0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.620 -4.522 -1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.041 -5.581 -0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.668 -4.396 0.377 1.00 0.00 H new ATOM 141 N GLU A 32 13.059 -2.019 0.767 1.00 0.00 N ATOM 142 CA GLU A 32 14.471 -1.655 1.136 1.00 0.00 C ATOM 143 C GLU A 32 14.810 -2.138 2.560 1.00 0.00 C ATOM 144 O GLU A 32 15.947 -2.464 2.831 1.00 0.00 O ATOM 145 CB GLU A 32 14.684 -0.124 1.106 1.00 0.00 C ATOM 146 CG GLU A 32 16.197 0.224 0.865 1.00 0.00 C ATOM 147 CD GLU A 32 16.471 0.277 -0.641 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.143 -0.578 -1.183 1.00 0.00 O ATOM 0 H GLU A 32 12.549 -1.278 0.286 1.00 0.00 H new ATOM 0 HA GLU A 32 15.117 -2.139 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.075 0.317 0.317 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.351 0.313 2.048 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.439 1.182 1.324 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.834 -0.525 1.336 1.00 0.00 H new ATOM 155 N ARG A 33 13.813 -2.146 3.411 1.00 0.00 N ATOM 156 CA ARG A 33 13.999 -2.591 4.823 1.00 0.00 C ATOM 157 C ARG A 33 13.569 -4.031 5.040 1.00 0.00 C ATOM 158 O ARG A 33 14.231 -4.748 5.757 1.00 0.00 O ATOM 159 CB ARG A 33 13.187 -1.693 5.801 1.00 0.00 C ATOM 160 CG ARG A 33 14.028 -0.479 6.291 1.00 0.00 C ATOM 161 CD ARG A 33 13.487 -0.002 7.673 1.00 0.00 C ATOM 162 NE ARG A 33 14.318 1.169 8.132 1.00 0.00 N ATOM 163 CZ ARG A 33 15.061 1.185 9.221 1.00 0.00 C ATOM 164 NH1 ARG A 33 15.143 0.146 10.004 1.00 0.00 N ATOM 165 NH2 ARG A 33 15.721 2.275 9.499 1.00 0.00 N ATOM 0 H ARG A 33 12.862 -1.857 3.180 1.00 0.00 H new ATOM 0 HA ARG A 33 15.067 -2.507 5.024 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.285 -1.335 5.305 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.866 -2.284 6.658 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.078 -0.760 6.376 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.973 0.333 5.566 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.439 0.286 7.591 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.539 -0.812 8.401 1.00 0.00 H new ATOM 0 HE ARG A 33 14.304 2.012 7.557 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.625 -0.704 9.780 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.725 0.183 10.841 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.654 3.084 8.881 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.305 2.319 10.334 1.00 0.00 H new ATOM 179 N GLN A 34 12.487 -4.442 4.442 1.00 0.00 N ATOM 180 CA GLN A 34 12.033 -5.865 4.635 1.00 0.00 C ATOM 181 C GLN A 34 13.098 -6.838 4.147 1.00 0.00 C ATOM 182 O GLN A 34 13.161 -7.973 4.574 1.00 0.00 O ATOM 183 CB GLN A 34 10.724 -6.152 3.865 1.00 0.00 C ATOM 184 CG GLN A 34 9.537 -5.569 4.669 1.00 0.00 C ATOM 185 CD GLN A 34 8.258 -6.294 4.249 1.00 0.00 C ATOM 186 OE1 GLN A 34 7.823 -6.202 3.122 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.617 -7.033 5.109 1.00 0.00 N ATOM 0 H GLN A 34 11.899 -3.871 3.835 1.00 0.00 H new ATOM 0 HA GLN A 34 11.860 -6.001 5.703 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.764 -5.704 2.872 1.00 0.00 H new ATOM 0 HB3 GLN A 34 10.595 -7.225 3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.708 -5.693 5.738 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.444 -4.499 4.483 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.966 -7.124 6.063 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.766 -7.521 4.828 1.00 0.00 H new ATOM 196 N ARG A 35 13.922 -6.364 3.250 1.00 0.00 N ATOM 197 CA ARG A 35 15.000 -7.257 2.730 1.00 0.00 C ATOM 198 C ARG A 35 16.220 -7.069 3.647 1.00 0.00 C ATOM 199 O ARG A 35 17.339 -7.385 3.293 1.00 0.00 O ATOM 200 CB ARG A 35 15.347 -6.840 1.310 1.00 0.00 C ATOM 201 CG ARG A 35 16.040 -8.024 0.596 1.00 0.00 C ATOM 202 CD ARG A 35 16.616 -7.565 -0.745 1.00 0.00 C ATOM 203 NE ARG A 35 16.964 -8.811 -1.508 1.00 0.00 N ATOM 204 CZ ARG A 35 16.305 -9.206 -2.569 1.00 0.00 C ATOM 205 NH1 ARG A 35 15.297 -8.506 -3.014 1.00 0.00 N ATOM 206 NH2 ARG A 35 16.685 -10.305 -3.156 1.00 0.00 N ATOM 0 H ARG A 35 13.899 -5.421 2.862 1.00 0.00 H new ATOM 0 HA ARG A 35 14.685 -8.301 2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.445 -6.550 0.771 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.004 -5.970 1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.836 -8.423 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.325 -8.831 0.436 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.891 -6.964 -1.293 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.498 -6.942 -0.596 1.00 0.00 H new ATOM 0 HE ARG A 35 17.750 -9.376 -1.185 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.021 -7.649 -2.535 1.00 0.00 H new ATOM 0 HH12 ARG A 35 14.786 -8.816 -3.840 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.476 -10.833 -2.787 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.191 -10.638 -3.984 1.00 0.00 H new ATOM 220 N TYR A 36 15.955 -6.548 4.807 1.00 0.00 N ATOM 221 CA TYR A 36 17.013 -6.305 5.813 1.00 0.00 C ATOM 222 C TYR A 36 16.461 -6.806 7.155 1.00 0.00 C ATOM 223 O TYR A 36 15.322 -7.208 7.272 1.00 0.00 O ATOM 224 CB TYR A 36 17.312 -4.799 5.872 1.00 0.00 C ATOM 225 CG TYR A 36 18.689 -4.642 6.523 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.808 -5.037 5.818 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.841 -4.131 7.796 1.00 0.00 C ATOM 228 CE1 TYR A 36 21.061 -4.928 6.372 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.100 -4.022 8.350 1.00 0.00 C ATOM 230 CZ TYR A 36 21.214 -4.419 7.643 1.00 0.00 C ATOM 231 OH TYR A 36 22.458 -4.300 8.221 1.00 0.00 O ATOM 0 H TYR A 36 15.019 -6.273 5.106 1.00 0.00 H new ATOM 0 HA TYR A 36 17.941 -6.821 5.567 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.306 -4.365 4.872 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.550 -4.277 6.450 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.698 -5.436 4.820 1.00 0.00 H new ATOM 0 HD2 TYR A 36 17.974 -3.816 8.359 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.928 -5.242 5.810 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.213 -3.622 9.347 1.00 0.00 H new ATOM 0 HH TYR A 36 22.366 -3.920 9.120 1.00 0.00 H new