USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 52:sc= 0.566 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.0201 (180deg=-0.2) USER MOD Single : A 14 SER OG : rot 140:sc= 1.37 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0.712 K(o=0.71,f=-1) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0.277 K(o=0.28,f=-0.37) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.693 -3.468 1.178 1.00 0.00 C HETATM 2 O ACE A 0 8.414 -4.481 1.820 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.830 -3.480 0.163 1.00 0.00 C HETATM 0 H1 ACE A 0 9.439 -3.235 -0.825 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.581 -2.743 0.449 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.285 -4.470 0.138 1.00 0.00 H new ATOM 7 N TYR A 1 8.027 -2.322 1.317 1.00 0.00 N ATOM 8 CA TYR A 1 6.917 -2.162 2.239 1.00 0.00 C ATOM 9 C TYR A 1 5.768 -3.058 1.775 1.00 0.00 C ATOM 10 O TYR A 1 5.338 -2.957 0.626 1.00 0.00 O ATOM 11 CB TYR A 1 6.474 -0.697 2.290 1.00 0.00 C ATOM 12 CG TYR A 1 7.370 0.226 3.090 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.541 0.761 2.521 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.005 0.587 4.401 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.339 1.652 3.259 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.793 1.492 5.131 1.00 0.00 C ATOM 17 CZ TYR A 1 8.961 2.024 4.559 1.00 0.00 C ATOM 18 OH TYR A 1 9.715 2.921 5.253 1.00 0.00 O ATOM 0 H TYR A 1 8.248 -1.478 0.788 1.00 0.00 H new ATOM 0 HA TYR A 1 7.224 -2.451 3.244 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.410 -0.319 1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.469 -0.654 2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.827 0.487 1.516 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.116 0.166 4.847 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.244 2.051 2.826 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.502 1.779 6.131 1.00 0.00 H new ATOM 0 HH TYR A 1 9.316 3.071 6.135 1.00 0.00 H new ATOM 28 N LYS A 2 5.283 -3.927 2.665 1.00 0.00 N ATOM 29 CA LYS A 2 4.205 -4.864 2.391 1.00 0.00 C ATOM 30 C LYS A 2 2.878 -4.236 2.825 1.00 0.00 C ATOM 31 O LYS A 2 2.786 -3.679 3.916 1.00 0.00 O ATOM 32 CB LYS A 2 4.480 -6.186 3.118 1.00 0.00 C ATOM 33 CG LYS A 2 5.854 -6.746 2.719 1.00 0.00 C ATOM 34 CD LYS A 2 6.061 -8.151 3.294 1.00 0.00 C ATOM 35 CE LYS A 2 7.448 -8.677 2.908 1.00 0.00 C ATOM 36 NZ LYS A 2 7.678 -10.026 3.450 1.00 0.00 N ATOM 0 H LYS A 2 5.642 -3.996 3.617 1.00 0.00 H new ATOM 0 HA LYS A 2 4.144 -5.081 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.444 -6.029 4.196 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.702 -6.910 2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.936 -6.778 1.633 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.640 -6.082 3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.961 -8.127 4.379 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.290 -8.824 2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.542 -8.698 1.822 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.214 -7.997 3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.625 -10.355 3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.611 -9.999 4.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.961 -10.678 3.074 1.00 0.00 H new ATOM 50 N CYS A 3 1.860 -4.311 1.966 1.00 0.00 N ATOM 51 CA CYS A 3 0.550 -3.721 2.197 1.00 0.00 C ATOM 52 C CYS A 3 -0.204 -4.321 3.385 1.00 0.00 C ATOM 53 O CYS A 3 -0.734 -3.580 4.208 1.00 0.00 O ATOM 54 CB CYS A 3 -0.270 -3.841 0.919 1.00 0.00 C ATOM 55 SG CYS A 3 -1.993 -3.394 1.146 1.00 0.00 S ATOM 0 H CYS A 3 1.930 -4.796 1.071 1.00 0.00 H new ATOM 0 HA CYS A 3 0.706 -2.675 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.167 -3.202 0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.212 -4.865 0.551 1.00 0.00 H new ATOM 60 N GLY A 4 -0.293 -5.649 3.472 1.00 0.00 N ATOM 61 CA GLY A 4 -1.001 -6.324 4.554 1.00 0.00 C ATOM 62 C GLY A 4 -2.398 -6.697 4.072 1.00 0.00 C ATOM 63 O GLY A 4 -2.812 -7.846 4.200 1.00 0.00 O ATOM 0 H GLY A 4 0.125 -6.285 2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.457 -7.217 4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.064 -5.674 5.427 1.00 0.00 H new ATOM 67 N LEU A 5 -3.120 -5.734 3.489 1.00 0.00 N ATOM 68 CA LEU A 5 -4.441 -5.983 2.922 1.00 0.00 C ATOM 69 C LEU A 5 -4.277 -6.805 1.636 1.00 0.00 C ATOM 70 O LEU A 5 -5.220 -7.447 1.178 1.00 0.00 O ATOM 71 CB LEU A 5 -5.192 -4.671 2.654 1.00 0.00 C ATOM 72 CG LEU A 5 -5.607 -3.921 3.932 1.00 0.00 C ATOM 73 CD1 LEU A 5 -4.439 -3.220 4.639 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.665 -2.871 3.570 1.00 0.00 C ATOM 0 H LEU A 5 -2.804 -4.768 3.399 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.041 -6.545 3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.561 -4.019 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.083 -4.887 2.065 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.996 -4.668 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.806 -2.712 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.690 -3.959 4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.991 -2.490 3.965 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.966 -2.333 4.469 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.248 -2.168 2.849 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.534 -3.365 3.134 1.00 0.00 H new ATOM 86 N CYS A 6 -3.066 -6.810 1.071 1.00 0.00 N ATOM 87 CA CYS A 6 -2.615 -7.573 -0.056 1.00 0.00 C ATOM 88 C CYS A 6 -1.097 -7.583 0.156 1.00 0.00 C ATOM 89 O CYS A 6 -0.621 -7.295 1.258 1.00 0.00 O ATOM 90 CB CYS A 6 -3.090 -6.979 -1.389 1.00 0.00 C ATOM 91 SG CYS A 6 -2.265 -5.478 -1.957 1.00 0.00 S ATOM 0 H CYS A 6 -2.321 -6.219 1.439 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.020 -8.583 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.975 -7.741 -2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.156 -6.769 -1.305 1.00 0.00 H new ATOM 96 N GLU A 7 -0.327 -7.894 -0.871 1.00 0.00 N ATOM 97 CA GLU A 7 1.120 -7.980 -0.777 1.00 0.00 C ATOM 98 C GLU A 7 1.768 -7.639 -2.116 1.00 0.00 C ATOM 99 O GLU A 7 1.813 -8.452 -3.035 1.00 0.00 O ATOM 100 CB GLU A 7 1.542 -9.365 -0.250 1.00 0.00 C ATOM 101 CG GLU A 7 2.856 -9.319 0.550 1.00 0.00 C ATOM 102 CD GLU A 7 4.046 -8.823 -0.267 1.00 0.00 C ATOM 103 OE1 GLU A 7 4.690 -9.675 -0.916 1.00 0.00 O ATOM 104 OE2 GLU A 7 4.287 -7.598 -0.225 1.00 0.00 O ATOM 0 H GLU A 7 -0.691 -8.096 -1.802 1.00 0.00 H new ATOM 0 HA GLU A 7 1.476 -7.242 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.750 -9.766 0.382 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.656 -10.050 -1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.723 -8.670 1.416 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.076 -10.316 0.930 1.00 0.00 H new ATOM 111 N ARG A 8 2.283 -6.417 -2.185 1.00 0.00 N ATOM 112 CA ARG A 8 3.029 -5.832 -3.277 1.00 0.00 C ATOM 113 C ARG A 8 4.129 -5.070 -2.535 1.00 0.00 C ATOM 114 O ARG A 8 3.815 -4.322 -1.611 1.00 0.00 O ATOM 115 CB ARG A 8 2.118 -4.910 -4.097 1.00 0.00 C ATOM 116 CG ARG A 8 1.109 -5.689 -4.953 1.00 0.00 C ATOM 117 CD ARG A 8 0.008 -4.769 -5.494 1.00 0.00 C ATOM 118 NE ARG A 8 0.552 -3.710 -6.356 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.176 -2.724 -6.898 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.489 -2.649 -6.672 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.415 -1.805 -7.663 1.00 0.00 N ATOM 0 H ARG A 8 2.177 -5.761 -1.411 1.00 0.00 H new ATOM 0 HA ARG A 8 3.429 -6.543 -3.999 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.580 -4.244 -3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.730 -4.282 -4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.627 -6.167 -5.784 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.661 -6.484 -4.357 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.714 -5.360 -6.057 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.530 -4.318 -4.660 1.00 0.00 H new ATOM 0 HE ARG A 8 1.552 -3.727 -6.555 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.946 -3.345 -6.083 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.036 -1.895 -7.088 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.419 -1.853 -7.835 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.137 -1.054 -8.076 1.00 0.00 H new ATOM 135 N SER A 9 5.396 -5.281 -2.891 1.00 0.00 N ATOM 136 CA SER A 9 6.537 -4.675 -2.225 1.00 0.00 C ATOM 137 C SER A 9 6.729 -3.234 -2.699 1.00 0.00 C ATOM 138 O SER A 9 7.388 -3.014 -3.717 1.00 0.00 O ATOM 139 CB SER A 9 7.759 -5.534 -2.560 1.00 0.00 C ATOM 140 OG SER A 9 7.790 -5.740 -3.960 1.00 0.00 O ATOM 0 H SER A 9 5.658 -5.890 -3.666 1.00 0.00 H new ATOM 0 HA SER A 9 6.385 -4.636 -1.146 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.672 -5.040 -2.229 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.706 -6.489 -2.037 1.00 0.00 H new ATOM 0 HG SER A 9 7.726 -4.877 -4.419 1.00 0.00 H new ATOM 146 N PHE A 10 6.168 -2.261 -1.981 1.00 0.00 N ATOM 147 CA PHE A 10 6.287 -0.856 -2.342 1.00 0.00 C ATOM 148 C PHE A 10 7.632 -0.286 -1.896 1.00 0.00 C ATOM 149 O PHE A 10 8.081 -0.527 -0.779 1.00 0.00 O ATOM 150 CB PHE A 10 5.126 -0.057 -1.752 1.00 0.00 C ATOM 151 CG PHE A 10 3.802 -0.411 -2.391 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.530 0.035 -3.697 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.955 -1.356 -1.787 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.440 -0.493 -4.407 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.835 -1.840 -2.474 1.00 0.00 C ATOM 156 CZ PHE A 10 1.607 -1.449 -3.804 1.00 0.00 C ATOM 0 H PHE A 10 5.621 -2.428 -1.136 1.00 0.00 H new ATOM 0 HA PHE A 10 6.241 -0.775 -3.428 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.070 -0.241 -0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.317 1.008 -1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.160 0.784 -4.154 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.169 -1.710 -0.789 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.242 -0.164 -5.416 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.148 -2.513 -1.982 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.791 -1.884 -4.362 1.00 0.00 H new ATOM 166 N VAL A 11 8.273 0.479 -2.781 1.00 0.00 N ATOM 167 CA VAL A 11 9.553 1.105 -2.572 1.00 0.00 C ATOM 168 C VAL A 11 9.623 1.978 -1.312 1.00 0.00 C ATOM 169 O VAL A 11 10.663 2.002 -0.657 1.00 0.00 O ATOM 170 CB VAL A 11 9.878 1.859 -3.872 1.00 0.00 C ATOM 171 CG1 VAL A 11 9.018 3.107 -4.103 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.351 2.221 -3.908 1.00 0.00 C ATOM 0 H VAL A 11 7.884 0.680 -3.702 1.00 0.00 H new ATOM 0 HA VAL A 11 10.314 0.352 -2.368 1.00 0.00 H new ATOM 0 HB VAL A 11 9.637 1.176 -4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.309 3.581 -5.040 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.967 2.821 -4.152 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.165 3.807 -3.281 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.572 2.755 -4.832 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.590 2.857 -3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.950 1.312 -3.862 1.00 0.00 H new ATOM 182 N GLU A 12 8.548 2.698 -0.959 1.00 0.00 N ATOM 183 CA GLU A 12 8.550 3.570 0.208 1.00 0.00 C ATOM 184 C GLU A 12 7.164 3.695 0.842 1.00 0.00 C ATOM 185 O GLU A 12 6.145 3.364 0.228 1.00 0.00 O ATOM 186 CB GLU A 12 9.142 4.939 -0.166 1.00 0.00 C ATOM 187 CG GLU A 12 8.259 5.732 -1.142 1.00 0.00 C ATOM 188 CD GLU A 12 8.970 6.985 -1.648 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.941 6.815 -2.416 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.526 8.087 -1.255 1.00 0.00 O ATOM 0 H GLU A 12 7.666 2.688 -1.472 1.00 0.00 H new ATOM 0 HA GLU A 12 9.183 3.117 0.971 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.287 5.525 0.741 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.126 4.793 -0.612 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.990 5.099 -1.987 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.330 6.014 -0.647 1.00 0.00 H new ATOM 197 N LYS A 13 7.148 4.196 2.082 1.00 0.00 N ATOM 198 CA LYS A 13 5.945 4.422 2.871 1.00 0.00 C ATOM 199 C LYS A 13 4.909 5.230 2.083 1.00 0.00 C ATOM 200 O LYS A 13 3.717 4.947 2.144 1.00 0.00 O ATOM 201 CB LYS A 13 6.313 5.084 4.208 1.00 0.00 C ATOM 202 CG LYS A 13 6.851 6.520 4.070 1.00 0.00 C ATOM 203 CD LYS A 13 7.315 7.101 5.415 1.00 0.00 C ATOM 204 CE LYS A 13 8.642 6.519 5.922 1.00 0.00 C ATOM 205 NZ LYS A 13 9.757 6.806 5.000 1.00 0.00 N ATOM 0 H LYS A 13 8.001 4.462 2.574 1.00 0.00 H new ATOM 0 HA LYS A 13 5.479 3.462 3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.432 5.097 4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.063 4.473 4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.684 6.528 3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.073 7.158 3.650 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.418 8.182 5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.542 6.922 6.163 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.868 6.933 6.905 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.542 5.441 6.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.660 6.596 5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.665 6.215 4.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.733 7.810 4.728 1.00 0.00 H new ATOM 219 N SER A 14 5.356 6.240 1.338 1.00 0.00 N ATOM 220 CA SER A 14 4.506 7.086 0.523 1.00 0.00 C ATOM 221 C SER A 14 3.725 6.235 -0.482 1.00 0.00 C ATOM 222 O SER A 14 2.502 6.329 -0.566 1.00 0.00 O ATOM 223 CB SER A 14 5.397 8.126 -0.173 1.00 0.00 C ATOM 224 OG SER A 14 6.575 8.326 0.595 1.00 0.00 O ATOM 0 H SER A 14 6.343 6.493 1.288 1.00 0.00 H new ATOM 0 HA SER A 14 3.770 7.605 1.137 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.656 7.786 -1.176 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.858 9.067 -0.285 1.00 0.00 H new ATOM 0 HG SER A 14 7.345 8.417 -0.005 1.00 0.00 H new ATOM 230 N ALA A 15 4.442 5.393 -1.236 1.00 0.00 N ATOM 231 CA ALA A 15 3.853 4.523 -2.242 1.00 0.00 C ATOM 232 C ALA A 15 2.893 3.532 -1.585 1.00 0.00 C ATOM 233 O ALA A 15 1.835 3.251 -2.146 1.00 0.00 O ATOM 234 CB ALA A 15 4.948 3.800 -3.030 1.00 0.00 C ATOM 0 H ALA A 15 5.455 5.301 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 15 3.282 5.129 -2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.491 3.153 -3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.585 4.533 -3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.549 3.198 -2.349 1.00 0.00 H new ATOM 240 N LEU A 16 3.258 3.011 -0.410 1.00 0.00 N ATOM 241 CA LEU A 16 2.462 2.076 0.350 1.00 0.00 C ATOM 242 C LEU A 16 1.140 2.733 0.763 1.00 0.00 C ATOM 243 O LEU A 16 0.056 2.195 0.524 1.00 0.00 O ATOM 244 CB LEU A 16 3.333 1.687 1.554 1.00 0.00 C ATOM 245 CG LEU A 16 2.877 0.482 2.362 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.493 0.646 2.962 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.858 -0.767 1.498 1.00 0.00 C ATOM 0 H LEU A 16 4.143 3.242 0.041 1.00 0.00 H new ATOM 0 HA LEU A 16 2.186 1.188 -0.219 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.344 1.494 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.391 2.545 2.224 1.00 0.00 H new ATOM 0 HG LEU A 16 3.598 0.392 3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.232 -0.250 3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.485 1.508 3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.766 0.798 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.529 -1.617 2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.171 -0.622 0.664 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.860 -0.959 1.114 1.00 0.00 H new ATOM 259 N SER A 17 1.240 3.910 1.387 1.00 0.00 N ATOM 260 CA SER A 17 0.106 4.691 1.849 1.00 0.00 C ATOM 261 C SER A 17 -0.802 4.970 0.654 1.00 0.00 C ATOM 262 O SER A 17 -1.996 4.678 0.688 1.00 0.00 O ATOM 263 CB SER A 17 0.608 5.979 2.520 1.00 0.00 C ATOM 264 OG SER A 17 -0.451 6.667 3.158 1.00 0.00 O ATOM 0 H SER A 17 2.138 4.351 1.586 1.00 0.00 H new ATOM 0 HA SER A 17 -0.471 4.147 2.597 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.380 5.735 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.069 6.626 1.773 1.00 0.00 H new ATOM 0 HG SER A 17 -0.105 7.482 3.579 1.00 0.00 H new ATOM 270 N ARG A 18 -0.223 5.519 -0.414 1.00 0.00 N ATOM 271 CA ARG A 18 -0.942 5.812 -1.642 1.00 0.00 C ATOM 272 C ARG A 18 -1.621 4.539 -2.155 1.00 0.00 C ATOM 273 O ARG A 18 -2.783 4.587 -2.562 1.00 0.00 O ATOM 274 CB ARG A 18 0.038 6.453 -2.637 1.00 0.00 C ATOM 275 CG ARG A 18 -0.469 6.655 -4.076 1.00 0.00 C ATOM 276 CD ARG A 18 -0.587 5.389 -4.944 1.00 0.00 C ATOM 277 NE ARG A 18 0.445 4.391 -4.617 1.00 0.00 N ATOM 278 CZ ARG A 18 1.057 3.547 -5.451 1.00 0.00 C ATOM 279 NH1 ARG A 18 0.794 3.535 -6.760 1.00 0.00 N ATOM 280 NH2 ARG A 18 1.945 2.698 -4.942 1.00 0.00 N ATOM 0 H ARG A 18 0.765 5.772 -0.446 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.746 6.530 -1.482 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.337 7.424 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.935 5.835 -2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.449 7.130 -4.029 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.200 7.353 -4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.574 4.947 -4.806 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.505 5.663 -5.996 1.00 0.00 H new ATOM 0 HE ARG A 18 0.725 4.338 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.109 4.183 -7.148 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.278 2.878 -7.372 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.141 2.704 -3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.430 2.040 -5.553 1.00 0.00 H new ATOM 294 N HIS A 19 -0.927 3.393 -2.130 1.00 0.00 N ATOM 295 CA HIS A 19 -1.498 2.156 -2.627 1.00 0.00 C ATOM 296 C HIS A 19 -2.783 1.789 -1.881 1.00 0.00 C ATOM 297 O HIS A 19 -3.662 1.168 -2.477 1.00 0.00 O ATOM 298 CB HIS A 19 -0.444 1.046 -2.621 1.00 0.00 C ATOM 299 CG HIS A 19 -1.062 -0.314 -2.735 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.737 -0.818 -3.824 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.321 -1.126 -1.670 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.388 -1.919 -3.413 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.175 -2.128 -2.106 1.00 0.00 N ATOM 0 H HIS A 19 0.024 3.307 -1.771 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.800 2.295 -3.665 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.249 1.200 -3.448 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.138 1.104 -1.702 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.742 -0.428 -4.767 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.932 -1.010 -0.669 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.997 -2.547 -4.046 1.00 0.00 H new ATOM 311 N GLN A 20 -2.938 2.174 -0.606 1.00 0.00 N ATOM 312 CA GLN A 20 -4.167 1.857 0.104 1.00 0.00 C ATOM 313 C GLN A 20 -5.400 2.322 -0.657 1.00 0.00 C ATOM 314 O GLN A 20 -6.459 1.736 -0.465 1.00 0.00 O ATOM 315 CB GLN A 20 -4.171 2.422 1.525 1.00 0.00 C ATOM 316 CG GLN A 20 -2.943 1.969 2.310 1.00 0.00 C ATOM 317 CD GLN A 20 -2.710 0.471 2.227 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.479 -0.319 2.764 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.648 0.076 1.539 1.00 0.00 N ATOM 0 H GLN A 20 -2.244 2.690 -0.065 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.206 0.770 0.176 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.197 3.511 1.485 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.074 2.100 2.043 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.063 2.490 1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.059 2.256 3.355 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.034 0.767 1.108 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.445 -0.919 1.441 1.00 0.00 H new ATOM 328 N ARG A 21 -5.274 3.339 -1.521 1.00 0.00 N ATOM 329 CA ARG A 21 -6.363 3.856 -2.333 1.00 0.00 C ATOM 330 C ARG A 21 -7.198 2.744 -2.986 1.00 0.00 C ATOM 331 O ARG A 21 -8.405 2.917 -3.140 1.00 0.00 O ATOM 332 CB ARG A 21 -5.788 4.821 -3.381 1.00 0.00 C ATOM 333 CG ARG A 21 -6.848 5.550 -4.223 1.00 0.00 C ATOM 334 CD ARG A 21 -7.898 6.295 -3.387 1.00 0.00 C ATOM 335 NE ARG A 21 -7.279 7.176 -2.386 1.00 0.00 N ATOM 336 CZ ARG A 21 -7.949 7.842 -1.438 1.00 0.00 C ATOM 337 NH1 ARG A 21 -9.279 7.763 -1.366 1.00 0.00 N ATOM 338 NH2 ARG A 21 -7.284 8.586 -0.554 1.00 0.00 N ATOM 0 H ARG A 21 -4.392 3.828 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.052 4.392 -1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.171 5.563 -2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.132 4.263 -4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.349 6.262 -4.881 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.353 4.825 -4.861 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.534 6.886 -4.046 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.542 5.572 -2.886 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.266 7.288 -2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.793 7.192 -2.037 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.782 8.274 -0.640 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.267 8.647 -0.601 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.792 9.095 0.169 1.00 0.00 H new ATOM 352 N VAL A 22 -6.592 1.608 -3.370 1.00 0.00 N ATOM 353 CA VAL A 22 -7.361 0.535 -4.003 1.00 0.00 C ATOM 354 C VAL A 22 -8.392 -0.087 -3.047 1.00 0.00 C ATOM 355 O VAL A 22 -9.448 -0.533 -3.491 1.00 0.00 O ATOM 356 CB VAL A 22 -6.466 -0.561 -4.630 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.184 -0.046 -5.276 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.034 -1.637 -3.636 1.00 0.00 C ATOM 0 H VAL A 22 -5.597 1.415 -3.255 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.905 1.012 -4.818 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.125 -0.973 -5.394 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.622 -0.884 -5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.434 0.651 -6.076 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.578 0.464 -4.527 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.410 -2.372 -4.144 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.468 -1.178 -2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.916 -2.130 -3.228 1.00 0.00 H new ATOM 368 N HIS A 23 -8.081 -0.143 -1.746 1.00 0.00 N ATOM 369 CA HIS A 23 -8.928 -0.761 -0.727 1.00 0.00 C ATOM 370 C HIS A 23 -9.704 0.299 0.046 1.00 0.00 C ATOM 371 O HIS A 23 -10.921 0.227 0.204 1.00 0.00 O ATOM 372 CB HIS A 23 -8.059 -1.538 0.281 1.00 0.00 C ATOM 373 CG HIS A 23 -6.931 -2.340 -0.309 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.063 -3.465 -1.088 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.594 -2.088 -0.139 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.824 -3.883 -1.394 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.900 -3.112 -0.807 1.00 0.00 N ATOM 0 H HIS A 23 -7.218 0.248 -1.369 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.621 -1.432 -1.234 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.641 -0.828 0.994 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.704 -2.213 0.844 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.938 -3.901 -1.379 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.158 -1.262 0.403 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.602 -4.728 -2.029 1.00 0.00 H new ATOM 385 N LYS A 24 -8.931 1.259 0.556 1.00 0.00 N ATOM 386 CA LYS A 24 -9.275 2.386 1.393 1.00 0.00 C ATOM 387 C LYS A 24 -10.442 2.061 2.331 1.00 0.00 C ATOM 388 O LYS A 24 -11.435 2.779 2.384 1.00 0.00 O ATOM 389 CB LYS A 24 -9.479 3.636 0.521 1.00 0.00 C ATOM 390 CG LYS A 24 -9.653 4.960 1.286 1.00 0.00 C ATOM 391 CD LYS A 24 -8.607 5.215 2.382 1.00 0.00 C ATOM 392 CE LYS A 24 -7.178 5.265 1.829 1.00 0.00 C ATOM 393 NZ LYS A 24 -6.210 5.565 2.898 1.00 0.00 N ATOM 0 H LYS A 24 -7.930 1.254 0.362 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.448 2.612 2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.624 3.734 -0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.358 3.481 -0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.618 5.783 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.644 4.973 1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.832 6.156 2.883 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.675 4.429 3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.930 4.310 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.112 6.024 1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.250 5.594 2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.436 6.487 3.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.259 4.826 3.628 1.00 0.00 H new ATOM 407 N ASN A 25 -10.304 0.955 3.074 1.00 0.00 N ATOM 408 CA ASN A 25 -11.283 0.450 4.033 1.00 0.00 C ATOM 409 C ASN A 25 -12.730 0.471 3.516 1.00 0.00 C ATOM 410 O ASN A 25 -13.664 0.679 4.289 1.00 0.00 O ATOM 411 CB ASN A 25 -11.113 1.143 5.398 1.00 0.00 C ATOM 412 CG ASN A 25 -11.420 2.641 5.390 1.00 0.00 C ATOM 413 OD1 ASN A 25 -10.511 3.463 5.470 1.00 0.00 O ATOM 414 ND2 ASN A 25 -12.691 3.012 5.293 1.00 0.00 N ATOM 0 H ASN A 25 -9.472 0.367 3.018 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.072 -0.610 4.173 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.765 0.655 6.123 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.089 0.996 5.741 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.934 4.003 5.283 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.425 2.306 5.228 1.00 0.00 H new HETATM 421 N NH2 A 26 -12.937 0.246 2.219 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.939 -3.515 -0.938 1.00 0.00 ZN