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= -0.314 (180deg=-0.314) USER MOD Single : A 29 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.7) USER MOD Single : A 34 GLN : amide:sc= 0.00301 X(o=0.003,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 10.142 2.756 -1.814 1.00 0.00 N ATOM 70 CA LYS A 28 11.378 1.901 -1.855 1.00 0.00 C ATOM 71 C LYS A 28 11.626 1.302 -0.465 1.00 0.00 C ATOM 72 O LYS A 28 11.702 0.096 -0.335 1.00 0.00 O ATOM 73 CB LYS A 28 12.602 2.761 -2.287 1.00 0.00 C ATOM 74 CG LYS A 28 13.861 1.849 -2.356 1.00 0.00 C ATOM 75 CD LYS A 28 15.113 2.685 -2.674 1.00 0.00 C ATOM 76 CE LYS A 28 16.366 1.811 -2.464 1.00 0.00 C ATOM 77 NZ LYS A 28 16.346 1.342 -1.040 1.00 0.00 N ATOM 0 HA LYS A 28 11.240 1.097 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.416 3.220 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.763 3.572 -1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.994 1.330 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.723 1.085 -3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.074 3.046 -3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.154 3.563 -2.029 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.362 0.963 -3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.272 2.382 -2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.179 0.747 -0.859 1.00 0.00 H new ATOM 89 N ASN A 29 11.755 2.154 0.521 1.00 0.00 N ATOM 90 CA ASN A 29 11.999 1.724 1.941 1.00 0.00 C ATOM 91 C ASN A 29 11.253 0.417 2.249 1.00 0.00 C ATOM 92 O ASN A 29 11.830 -0.564 2.669 1.00 0.00 O ATOM 93 CB ASN A 29 11.526 2.850 2.887 1.00 0.00 C ATOM 94 CG ASN A 29 12.172 2.632 4.252 1.00 0.00 C ATOM 95 OD1 ASN A 29 12.016 1.609 4.883 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.917 3.570 4.758 1.00 0.00 N ATOM 0 H ASN A 29 11.700 3.165 0.400 1.00 0.00 H new ATOM 0 HA ASN A 29 13.063 1.541 2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.805 3.825 2.486 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.440 2.840 2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.357 3.437 5.669 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.062 4.439 4.244 1.00 0.00 H new ATOM 103 N LEU A 30 9.970 0.505 2.008 1.00 0.00 N ATOM 104 CA LEU A 30 8.990 -0.614 2.206 1.00 0.00 C ATOM 105 C LEU A 30 9.643 -1.977 1.899 1.00 0.00 C ATOM 106 O LEU A 30 9.468 -2.960 2.591 1.00 0.00 O ATOM 107 CB LEU A 30 7.783 -0.352 1.266 1.00 0.00 C ATOM 108 CG LEU A 30 6.455 -0.857 1.883 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.294 -0.484 0.949 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.445 -2.390 2.079 1.00 0.00 C ATOM 0 H LEU A 30 9.535 1.360 1.661 1.00 0.00 H new ATOM 0 HA LEU A 30 8.659 -0.648 3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.706 0.716 1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.952 -0.848 0.310 1.00 0.00 H new ATOM 0 HG LEU A 30 6.349 -0.387 2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.355 -0.836 1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.255 0.599 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.446 -0.950 -0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.493 -2.695 2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.577 -2.881 1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.258 -2.677 2.747 1.00 0.00 H new ATOM 122 N ILE A 31 10.397 -1.959 0.840 1.00 0.00 N ATOM 123 CA ILE A 31 11.113 -3.170 0.368 1.00 0.00 C ATOM 124 C ILE A 31 12.509 -3.178 0.995 1.00 0.00 C ATOM 125 O ILE A 31 12.928 -4.112 1.646 1.00 0.00 O ATOM 126 CB ILE A 31 11.154 -3.083 -1.188 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.688 -2.968 -1.732 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.811 -4.361 -1.755 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.686 -2.569 -3.220 1.00 0.00 C ATOM 0 H ILE A 31 10.550 -1.130 0.266 1.00 0.00 H new ATOM 0 HA ILE A 31 10.624 -4.100 0.658 1.00 0.00 H new ATOM 0 HB ILE A 31 11.731 -2.211 -1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.173 -3.920 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.137 -2.228 -1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.841 -4.303 -2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.826 -4.450 -1.368 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.230 -5.233 -1.454 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.658 -2.495 -3.576 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.181 -1.605 -3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.217 -3.324 -3.800 1.00 0.00 H new ATOM 141 N GLU A 32 13.180 -2.096 0.766 1.00 0.00 N ATOM 142 CA GLU A 32 14.575 -1.860 1.268 1.00 0.00 C ATOM 143 C GLU A 32 14.848 -2.309 2.720 1.00 0.00 C ATOM 144 O GLU A 32 15.930 -2.777 3.008 1.00 0.00 O ATOM 145 CB GLU A 32 14.926 -0.351 1.182 1.00 0.00 C ATOM 146 CG GLU A 32 16.442 -0.137 0.832 1.00 0.00 C ATOM 147 CD GLU A 32 16.510 0.088 -0.690 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.675 -0.843 -1.455 1.00 0.00 O ATOM 0 H GLU A 32 12.807 -1.317 0.223 1.00 0.00 H new ATOM 0 HA GLU A 32 15.195 -2.478 0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.305 0.126 0.424 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.698 0.132 2.132 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.847 0.720 1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.034 -1.005 1.123 1.00 0.00 H new ATOM 155 N ARG A 33 13.870 -2.135 3.572 1.00 0.00 N ATOM 156 CA ARG A 33 13.988 -2.510 5.025 1.00 0.00 C ATOM 157 C ARG A 33 13.319 -3.850 5.336 1.00 0.00 C ATOM 158 O ARG A 33 13.417 -4.365 6.431 1.00 0.00 O ATOM 159 CB ARG A 33 13.345 -1.360 5.840 1.00 0.00 C ATOM 160 CG ARG A 33 13.661 -1.473 7.355 1.00 0.00 C ATOM 161 CD ARG A 33 13.046 -0.248 8.058 1.00 0.00 C ATOM 162 NE ARG A 33 13.564 -0.209 9.474 1.00 0.00 N ATOM 163 CZ ARG A 33 12.811 -0.247 10.548 1.00 0.00 C ATOM 164 NH1 ARG A 33 11.516 -0.344 10.454 1.00 0.00 N ATOM 165 NH2 ARG A 33 13.397 -0.190 11.709 1.00 0.00 N ATOM 0 H ARG A 33 12.966 -1.737 3.318 1.00 0.00 H new ATOM 0 HA ARG A 33 15.037 -2.640 5.291 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.707 -0.403 5.465 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.265 -1.372 5.693 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.248 -2.395 7.764 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.738 -1.506 7.519 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.313 0.667 7.530 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.958 -0.313 8.053 1.00 0.00 H new ATOM 0 HE ARG A 33 14.574 -0.149 9.606 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.073 -0.392 9.536 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.944 -0.372 11.298 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.413 -0.118 11.765 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.840 -0.217 12.563 1.00 0.00 H new ATOM 179 N GLN A 34 12.658 -4.383 4.354 1.00 0.00 N ATOM 180 CA GLN A 34 11.956 -5.690 4.503 1.00 0.00 C ATOM 181 C GLN A 34 13.048 -6.697 4.076 1.00 0.00 C ATOM 182 O GLN A 34 13.206 -7.755 4.653 1.00 0.00 O ATOM 183 CB GLN A 34 10.710 -5.597 3.578 1.00 0.00 C ATOM 184 CG GLN A 34 9.830 -6.881 3.581 1.00 0.00 C ATOM 185 CD GLN A 34 8.532 -6.644 2.778 1.00 0.00 C ATOM 186 OE1 GLN A 34 7.809 -7.564 2.459 1.00 0.00 O ATOM 187 NE2 GLN A 34 8.173 -5.442 2.430 1.00 0.00 N ATOM 0 H GLN A 34 12.570 -3.960 3.430 1.00 0.00 H new ATOM 0 HA GLN A 34 11.577 -5.978 5.484 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.100 -4.749 3.889 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.040 -5.396 2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.387 -7.712 3.148 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.586 -7.160 4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.756 -4.643 2.681 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.309 -5.299 1.907 1.00 0.00 H new ATOM 196 N ARG A 35 13.804 -6.325 3.072 1.00 0.00 N ATOM 197 CA ARG A 35 14.911 -7.204 2.565 1.00 0.00 C ATOM 198 C ARG A 35 16.162 -6.886 3.427 1.00 0.00 C ATOM 199 O ARG A 35 17.239 -6.636 2.920 1.00 0.00 O ATOM 200 CB ARG A 35 15.256 -6.874 1.106 1.00 0.00 C ATOM 201 CG ARG A 35 14.248 -7.355 0.030 1.00 0.00 C ATOM 202 CD ARG A 35 14.552 -8.820 -0.416 1.00 0.00 C ATOM 203 NE ARG A 35 14.142 -8.943 -1.868 1.00 0.00 N ATOM 204 CZ ARG A 35 14.969 -9.247 -2.847 1.00 0.00 C ATOM 205 NH1 ARG A 35 16.230 -9.492 -2.615 1.00 0.00 N ATOM 206 NH2 ARG A 35 14.491 -9.302 -4.059 1.00 0.00 N ATOM 0 H ARG A 35 13.702 -5.440 2.575 1.00 0.00 H new ATOM 0 HA ARG A 35 14.606 -8.249 2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 35 15.360 -5.793 1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.230 -7.308 0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 35 13.234 -7.296 0.426 1.00 0.00 H new ATOM 0 HG3 ARG A 35 14.292 -6.693 -0.835 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.611 -9.046 -0.295 1.00 0.00 H new ATOM 0 HD3 ARG A 35 14.002 -9.531 0.200 1.00 0.00 H new ATOM 0 HE ARG A 35 13.163 -8.780 -2.103 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.591 -9.450 -1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.855 -9.726 -3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 35 13.503 -9.112 -4.227 1.00 0.00 H new ATOM 0 HH22 ARG A 35 15.105 -9.535 -4.839 1.00 0.00 H new ATOM 220 N TYR A 36 15.973 -6.908 4.717 1.00 0.00 N ATOM 221 CA TYR A 36 17.113 -6.618 5.655 1.00 0.00 C ATOM 222 C TYR A 36 17.315 -7.759 6.664 1.00 0.00 C ATOM 223 O TYR A 36 18.394 -8.281 6.837 1.00 0.00 O ATOM 224 CB TYR A 36 16.825 -5.294 6.406 1.00 0.00 C ATOM 225 CG TYR A 36 18.155 -4.739 6.959 1.00 0.00 C ATOM 226 CD1 TYR A 36 18.827 -5.352 8.003 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.712 -3.608 6.390 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.027 -4.845 8.467 1.00 0.00 C ATOM 229 CE2 TYR A 36 19.910 -3.104 6.857 1.00 0.00 C ATOM 230 CZ TYR A 36 20.576 -3.715 7.897 1.00 0.00 C ATOM 231 OH TYR A 36 21.771 -3.187 8.344 1.00 0.00 O ATOM 0 H TYR A 36 15.082 -7.113 5.170 1.00 0.00 H new ATOM 0 HA TYR A 36 18.029 -6.527 5.071 1.00 0.00 H new ATOM 0 HB2 TYR A 36 16.364 -4.571 5.733 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.120 -5.467 7.219 1.00 0.00 H new ATOM 0 HD1 TYR A 36 18.409 -6.237 8.460 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.206 -3.115 5.573 1.00 0.00 H new ATOM 0 HE1 TYR A 36 20.538 -5.337 9.281 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.330 -2.220 6.401 1.00 0.00 H new ATOM 0 HH TYR A 36 21.995 -2.391 7.817 1.00 0.00 H new