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= -0.372 (180deg=-0.372) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 34 GLN : amide:sc= -0.371 K(o=-0.37,f=-1.3) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 11.327 3.332 -1.891 1.00 0.00 N ATOM 70 CA LYS A 28 11.280 1.853 -2.021 1.00 0.00 C ATOM 71 C LYS A 28 11.399 1.264 -0.603 1.00 0.00 C ATOM 72 O LYS A 28 11.299 0.068 -0.415 1.00 0.00 O ATOM 73 CB LYS A 28 12.445 1.379 -2.933 1.00 0.00 C ATOM 74 CG LYS A 28 13.870 1.580 -2.350 1.00 0.00 C ATOM 75 CD LYS A 28 14.825 0.580 -3.083 1.00 0.00 C ATOM 76 CE LYS A 28 16.248 0.622 -2.485 1.00 0.00 C ATOM 77 NZ LYS A 28 16.087 0.603 -1.004 1.00 0.00 N ATOM 0 HA LYS A 28 10.349 1.519 -2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.306 0.320 -3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.381 1.911 -3.882 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.203 2.607 -2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.874 1.396 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.425 -0.431 -3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.867 0.825 -4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.835 -0.232 -2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.777 1.519 -2.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.024 0.630 -0.553 1.00 0.00 H new ATOM 89 N ASN A 29 11.627 2.150 0.342 1.00 0.00 N ATOM 90 CA ASN A 29 11.772 1.819 1.800 1.00 0.00 C ATOM 91 C ASN A 29 11.032 0.554 2.210 1.00 0.00 C ATOM 92 O ASN A 29 11.624 -0.375 2.724 1.00 0.00 O ATOM 93 CB ASN A 29 11.257 3.016 2.645 1.00 0.00 C ATOM 94 CG ASN A 29 12.442 3.686 3.343 1.00 0.00 C ATOM 95 OD1 ASN A 29 13.098 3.082 4.169 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.759 4.914 3.050 1.00 0.00 N ATOM 0 H ASN A 29 11.724 3.147 0.147 1.00 0.00 H new ATOM 0 HA ASN A 29 12.831 1.634 1.982 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.743 3.734 2.005 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.533 2.671 3.383 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.551 5.360 3.512 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.215 5.430 2.358 1.00 0.00 H new ATOM 103 N LEU A 30 9.750 0.614 1.952 1.00 0.00 N ATOM 104 CA LEU A 30 8.787 -0.497 2.254 1.00 0.00 C ATOM 105 C LEU A 30 9.430 -1.868 2.058 1.00 0.00 C ATOM 106 O LEU A 30 9.249 -2.782 2.838 1.00 0.00 O ATOM 107 CB LEU A 30 7.547 -0.369 1.326 1.00 0.00 C ATOM 108 CG LEU A 30 6.624 0.822 1.732 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.307 2.205 1.603 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.366 0.812 0.843 1.00 0.00 C ATOM 0 H LEU A 30 9.309 1.428 1.523 1.00 0.00 H new ATOM 0 HA LEU A 30 8.488 -0.412 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.879 -0.234 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.975 -1.296 1.358 1.00 0.00 H new ATOM 0 HG LEU A 30 6.377 0.681 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.607 2.986 1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.185 2.239 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.610 2.366 0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.717 1.642 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.658 0.915 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.832 -0.128 0.979 1.00 0.00 H new ATOM 122 N ILE A 31 10.172 -1.944 0.991 1.00 0.00 N ATOM 123 CA ILE A 31 10.884 -3.211 0.636 1.00 0.00 C ATOM 124 C ILE A 31 12.342 -3.102 1.069 1.00 0.00 C ATOM 125 O ILE A 31 12.956 -4.049 1.523 1.00 0.00 O ATOM 126 CB ILE A 31 10.797 -3.439 -0.900 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.295 -3.443 -1.313 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.425 -4.820 -1.233 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.146 -3.595 -2.842 1.00 0.00 C ATOM 0 H ILE A 31 10.320 -1.174 0.338 1.00 0.00 H new ATOM 0 HA ILE A 31 10.420 -4.055 1.146 1.00 0.00 H new ATOM 0 HB ILE A 31 11.329 -2.653 -1.436 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.777 -4.260 -0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.821 -2.517 -0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.371 -4.994 -2.308 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.468 -4.832 -0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.877 -5.604 -0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.089 -3.595 -3.106 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.645 -2.764 -3.341 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.600 -4.534 -3.160 1.00 0.00 H new ATOM 141 N GLU A 32 12.861 -1.926 0.908 1.00 0.00 N ATOM 142 CA GLU A 32 14.285 -1.664 1.287 1.00 0.00 C ATOM 143 C GLU A 32 14.652 -2.235 2.648 1.00 0.00 C ATOM 144 O GLU A 32 15.707 -2.820 2.781 1.00 0.00 O ATOM 145 CB GLU A 32 14.612 -0.161 1.361 1.00 0.00 C ATOM 146 CG GLU A 32 16.166 0.003 1.246 1.00 0.00 C ATOM 147 CD GLU A 32 16.533 -0.325 -0.202 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.145 -1.334 -0.515 1.00 0.00 O ATOM 0 H GLU A 32 12.363 -1.122 0.527 1.00 0.00 H new ATOM 0 HA GLU A 32 14.855 -2.152 0.497 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.111 0.378 0.557 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.253 0.261 2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.469 1.018 1.502 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.679 -0.666 1.937 1.00 0.00 H new ATOM 155 N ARG A 33 13.790 -2.044 3.608 1.00 0.00 N ATOM 156 CA ARG A 33 14.068 -2.564 4.974 1.00 0.00 C ATOM 157 C ARG A 33 13.367 -3.886 5.253 1.00 0.00 C ATOM 158 O ARG A 33 13.219 -4.305 6.385 1.00 0.00 O ATOM 159 CB ARG A 33 13.618 -1.522 5.967 1.00 0.00 C ATOM 160 CG ARG A 33 14.496 -0.261 5.836 1.00 0.00 C ATOM 161 CD ARG A 33 14.521 0.470 7.184 1.00 0.00 C ATOM 162 NE ARG A 33 13.114 0.819 7.590 1.00 0.00 N ATOM 163 CZ ARG A 33 12.499 0.312 8.635 1.00 0.00 C ATOM 164 NH1 ARG A 33 13.081 -0.593 9.378 1.00 0.00 N ATOM 165 NH2 ARG A 33 11.291 0.735 8.886 1.00 0.00 N ATOM 0 H ARG A 33 12.904 -1.549 3.504 1.00 0.00 H new ATOM 0 HA ARG A 33 15.137 -2.758 5.060 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.572 -1.268 5.793 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.685 -1.919 6.980 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.508 -0.536 5.537 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.101 0.394 5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.985 -0.160 7.943 1.00 0.00 H new ATOM 0 HD3 ARG A 33 15.124 1.375 7.108 1.00 0.00 H new ATOM 0 HE ARG A 33 12.605 1.492 7.017 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.022 -0.913 9.149 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.594 -0.979 10.187 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.859 1.433 8.281 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.778 0.367 9.687 1.00 0.00 H new ATOM 179 N GLN A 34 12.943 -4.495 4.191 1.00 0.00 N ATOM 180 CA GLN A 34 12.254 -5.806 4.286 1.00 0.00 C ATOM 181 C GLN A 34 13.455 -6.746 4.128 1.00 0.00 C ATOM 182 O GLN A 34 13.790 -7.496 5.021 1.00 0.00 O ATOM 183 CB GLN A 34 11.242 -5.909 3.131 1.00 0.00 C ATOM 184 CG GLN A 34 10.434 -7.214 3.205 1.00 0.00 C ATOM 185 CD GLN A 34 9.570 -7.254 1.946 1.00 0.00 C ATOM 186 OE1 GLN A 34 10.071 -7.201 0.842 1.00 0.00 O ATOM 187 NE2 GLN A 34 8.278 -7.343 2.031 1.00 0.00 N ATOM 0 H GLN A 34 13.046 -4.135 3.242 1.00 0.00 H new ATOM 0 HA GLN A 34 11.674 -6.006 5.187 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.563 -5.057 3.164 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.769 -5.860 2.178 1.00 0.00 H new ATOM 0 HG2 GLN A 34 11.096 -8.079 3.250 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.815 -7.238 4.102 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.829 -7.389 2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.712 -7.367 1.183 1.00 0.00 H new ATOM 196 N ARG A 35 14.077 -6.658 2.976 1.00 0.00 N ATOM 197 CA ARG A 35 15.275 -7.515 2.681 1.00 0.00 C ATOM 198 C ARG A 35 16.266 -7.508 3.841 1.00 0.00 C ATOM 199 O ARG A 35 16.872 -8.491 4.206 1.00 0.00 O ATOM 200 CB ARG A 35 16.002 -7.017 1.388 1.00 0.00 C ATOM 201 CG ARG A 35 16.278 -5.484 1.406 1.00 0.00 C ATOM 202 CD ARG A 35 17.493 -5.151 0.526 1.00 0.00 C ATOM 203 NE ARG A 35 17.222 -5.642 -0.868 1.00 0.00 N ATOM 204 CZ ARG A 35 17.120 -4.853 -1.909 1.00 0.00 C ATOM 205 NH1 ARG A 35 17.253 -3.564 -1.778 1.00 0.00 N ATOM 206 NH2 ARG A 35 16.886 -5.380 -3.075 1.00 0.00 N ATOM 0 H ARG A 35 13.806 -6.027 2.222 1.00 0.00 H new ATOM 0 HA ARG A 35 14.914 -8.533 2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 35 16.946 -7.551 1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.394 -7.262 0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 35 15.401 -4.945 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.459 -5.152 2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.673 -4.076 0.520 1.00 0.00 H new ATOM 0 HD3 ARG A 35 18.391 -5.623 0.926 1.00 0.00 H new ATOM 0 HE ARG A 35 17.111 -6.646 -1.012 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.438 -3.161 -0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 35 17.172 -2.957 -2.594 1.00 0.00 H new ATOM 0 HH21 ARG A 35 16.785 -6.391 -3.167 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.803 -4.782 -3.897 1.00 0.00 H new ATOM 220 N TYR A 36 16.373 -6.331 4.355 1.00 0.00 N ATOM 221 CA TYR A 36 17.265 -6.031 5.503 1.00 0.00 C ATOM 222 C TYR A 36 16.312 -5.284 6.437 1.00 0.00 C ATOM 223 O TYR A 36 16.533 -4.161 6.844 1.00 0.00 O ATOM 224 CB TYR A 36 18.436 -5.142 5.008 1.00 0.00 C ATOM 225 CG TYR A 36 19.583 -5.180 6.030 1.00 0.00 C ATOM 226 CD1 TYR A 36 20.341 -6.329 6.187 1.00 0.00 C ATOM 227 CD2 TYR A 36 19.880 -4.076 6.805 1.00 0.00 C ATOM 228 CE1 TYR A 36 21.373 -6.368 7.100 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.914 -4.121 7.718 1.00 0.00 C ATOM 230 CZ TYR A 36 21.666 -5.265 7.870 1.00 0.00 C ATOM 231 OH TYR A 36 22.702 -5.299 8.781 1.00 0.00 O ATOM 0 H TYR A 36 15.855 -5.521 4.013 1.00 0.00 H new ATOM 0 HA TYR A 36 17.734 -6.889 5.984 1.00 0.00 H new ATOM 0 HB2 TYR A 36 18.788 -5.494 4.038 1.00 0.00 H new ATOM 0 HB3 TYR A 36 18.093 -4.117 4.869 1.00 0.00 H new ATOM 0 HD1 TYR A 36 20.122 -7.201 5.589 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.299 -3.172 6.696 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.956 -7.270 7.212 1.00 0.00 H new ATOM 0 HE2 TYR A 36 21.136 -3.251 8.319 1.00 0.00 H new ATOM 0 HH TYR A 36 22.766 -4.433 9.236 1.00 0.00 H new