USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 Set 1.1: A 3 CYS SG : rot -130:sc= 0.0737 USER MOD Set 1.2: A 6 CYS SG : rot 23:sc= -0.0246 USER MOD Set 1.3: A 19 HIS : no HD1:sc= -0.728 K(o=-2.4,f=-5.1) USER MOD Set 1.4: A 20 GLN :FLIP amide:sc= -0.379 F(o=-2.9,f=-2.4) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -1.32 K(o=-2.4,f=-4!) USER MOD Single : A 1 TYR N :NH3+ -179:sc= 1.34 (180deg=1.33) 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 47:sc= 0.596 USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0689) USER MOD Single : A 14 SER OG : rot 130:sc= 1.29 USER MOD Single : A 17 SER OG : rot 73:sc= 1.18 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.761 -1.884 2.411 1.00 0.00 N ATOM 8 CA TYR A 1 6.416 -1.651 2.910 1.00 0.00 C ATOM 9 C TYR A 1 5.484 -2.608 2.170 1.00 0.00 C ATOM 10 O TYR A 1 5.714 -2.908 1.000 1.00 0.00 O ATOM 11 CB TYR A 1 6.021 -0.182 2.708 1.00 0.00 C ATOM 12 CG TYR A 1 6.771 0.782 3.603 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.041 1.258 3.228 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.210 1.175 4.832 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.759 2.103 4.091 1.00 0.00 C ATOM 16 CE2 TYR A 1 6.929 2.020 5.693 1.00 0.00 C ATOM 17 CZ TYR A 1 8.215 2.458 5.337 1.00 0.00 C ATOM 18 OH TYR A 1 8.890 3.300 6.169 1.00 0.00 O ATOM 0 H1 TYR A 1 8.428 -1.259 2.907 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.026 -2.876 2.578 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.792 -1.684 1.391 1.00 0.00 H new ATOM 0 HA TYR A 1 6.352 -1.841 3.981 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.196 0.092 1.668 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.952 -0.075 2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.464 0.974 2.276 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.227 0.827 5.113 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.728 2.479 3.797 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.493 2.333 6.630 1.00 0.00 H new ATOM 0 HH TYR A 1 8.369 3.439 6.987 1.00 0.00 H new ATOM 28 N LYS A 2 4.437 -3.095 2.837 1.00 0.00 N ATOM 29 CA LYS A 2 3.507 -4.041 2.245 1.00 0.00 C ATOM 30 C LYS A 2 2.110 -3.820 2.811 1.00 0.00 C ATOM 31 O LYS A 2 1.957 -3.377 3.948 1.00 0.00 O ATOM 32 CB LYS A 2 4.013 -5.477 2.452 1.00 0.00 C ATOM 33 CG LYS A 2 4.293 -5.804 3.927 1.00 0.00 C ATOM 34 CD LYS A 2 4.781 -7.246 4.121 1.00 0.00 C ATOM 35 CE LYS A 2 6.191 -7.464 3.558 1.00 0.00 C ATOM 36 NZ LYS A 2 6.697 -8.804 3.897 1.00 0.00 N ATOM 0 H LYS A 2 4.215 -2.842 3.800 1.00 0.00 H new ATOM 0 HA LYS A 2 3.445 -3.878 1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.273 -6.177 2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.925 -5.623 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.043 -5.114 4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.385 -5.648 4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.775 -7.489 5.183 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.087 -7.931 3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.176 -7.341 2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.866 -6.706 3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.652 -8.924 3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.732 -8.910 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.064 -9.526 3.496 1.00 0.00 H new ATOM 50 N CYS A 3 1.103 -4.129 1.995 1.00 0.00 N ATOM 51 CA CYS A 3 -0.310 -3.993 2.304 1.00 0.00 C ATOM 52 C CYS A 3 -0.868 -5.351 2.737 1.00 0.00 C ATOM 53 O CYS A 3 -0.763 -6.330 2.003 1.00 0.00 O ATOM 54 CB CYS A 3 -1.020 -3.493 1.047 1.00 0.00 C ATOM 55 SG CYS A 3 -2.757 -3.908 0.946 1.00 0.00 S ATOM 0 H CYS A 3 1.263 -4.498 1.058 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.465 -3.286 3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.917 -2.409 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.512 -3.903 0.174 1.00 0.00 H new ATOM 0 HG CYS A 3 -3.010 -4.436 -0.215 1.00 0.00 H new ATOM 60 N GLY A 4 -1.468 -5.418 3.928 1.00 0.00 N ATOM 61 CA GLY A 4 -2.038 -6.649 4.470 1.00 0.00 C ATOM 62 C GLY A 4 -3.037 -7.320 3.521 1.00 0.00 C ATOM 63 O GLY A 4 -3.097 -8.544 3.448 1.00 0.00 O ATOM 0 H GLY A 4 -1.571 -4.613 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.232 -7.348 4.692 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.536 -6.427 5.414 1.00 0.00 H new ATOM 67 N LEU A 5 -3.823 -6.520 2.795 1.00 0.00 N ATOM 68 CA LEU A 5 -4.831 -7.018 1.866 1.00 0.00 C ATOM 69 C LEU A 5 -4.213 -7.554 0.570 1.00 0.00 C ATOM 70 O LEU A 5 -4.871 -8.312 -0.139 1.00 0.00 O ATOM 71 CB LEU A 5 -5.838 -5.902 1.540 1.00 0.00 C ATOM 72 CG LEU A 5 -6.571 -5.338 2.768 1.00 0.00 C ATOM 73 CD1 LEU A 5 -7.444 -4.161 2.325 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.452 -6.396 3.444 1.00 0.00 C ATOM 0 H LEU A 5 -3.774 -5.502 2.839 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.341 -7.849 2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.313 -5.089 1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.575 -6.287 0.836 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.823 -5.016 3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.969 -3.752 3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.815 -3.388 1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.170 -4.504 1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.952 -5.956 4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.199 -6.754 2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.832 -7.231 3.771 1.00 0.00 H new ATOM 86 N CYS A 6 -2.972 -7.175 0.246 1.00 0.00 N ATOM 87 CA CYS A 6 -2.284 -7.605 -0.965 1.00 0.00 C ATOM 88 C CYS A 6 -0.799 -7.268 -0.802 1.00 0.00 C ATOM 89 O CYS A 6 -0.400 -6.108 -0.878 1.00 0.00 O ATOM 90 CB CYS A 6 -2.924 -7.008 -2.232 1.00 0.00 C ATOM 91 SG CYS A 6 -2.626 -5.268 -2.620 1.00 0.00 S ATOM 0 H CYS A 6 -2.414 -6.552 0.829 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.382 -8.682 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.585 -7.599 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.002 -7.149 -2.155 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.534 -4.874 -2.035 1.00 0.00 H new ATOM 96 N GLU A 7 0.022 -8.291 -0.547 1.00 0.00 N ATOM 97 CA GLU A 7 1.447 -8.193 -0.251 1.00 0.00 C ATOM 98 C GLU A 7 2.341 -7.728 -1.413 1.00 0.00 C ATOM 99 O GLU A 7 3.293 -8.404 -1.796 1.00 0.00 O ATOM 100 CB GLU A 7 1.934 -9.499 0.408 1.00 0.00 C ATOM 101 CG GLU A 7 1.647 -10.779 -0.401 1.00 0.00 C ATOM 102 CD GLU A 7 0.331 -11.454 -0.022 1.00 0.00 C ATOM 103 OE1 GLU A 7 -0.712 -10.972 -0.516 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.390 -12.428 0.759 1.00 0.00 O ATOM 0 H GLU A 7 -0.309 -9.256 -0.542 1.00 0.00 H new ATOM 0 HA GLU A 7 1.554 -7.374 0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.009 -9.426 0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.464 -9.592 1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.628 -10.532 -1.463 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.464 -11.485 -0.253 1.00 0.00 H new ATOM 111 N ARG A 8 2.058 -6.545 -1.950 1.00 0.00 N ATOM 112 CA ARG A 8 2.849 -5.902 -2.981 1.00 0.00 C ATOM 113 C ARG A 8 4.000 -5.208 -2.247 1.00 0.00 C ATOM 114 O ARG A 8 3.778 -4.540 -1.240 1.00 0.00 O ATOM 115 CB ARG A 8 1.977 -4.900 -3.745 1.00 0.00 C ATOM 116 CG ARG A 8 1.016 -5.598 -4.715 1.00 0.00 C ATOM 117 CD ARG A 8 -0.036 -4.624 -5.261 1.00 0.00 C ATOM 118 NE ARG A 8 0.570 -3.474 -5.947 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.121 -2.516 -6.578 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.452 -2.573 -6.651 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.524 -1.492 -7.136 1.00 0.00 N ATOM 0 H ARG A 8 1.247 -5.995 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 8 3.235 -6.608 -3.717 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.405 -4.302 -3.035 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.616 -4.212 -4.299 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.581 -6.027 -5.543 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.519 -6.424 -4.206 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.692 -5.152 -5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.658 -4.268 -4.440 1.00 0.00 H new ATOM 0 HE ARG A 8 1.587 -3.401 -5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.953 -3.352 -6.224 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.968 -1.838 -7.134 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.541 -1.439 -7.082 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.000 -0.761 -7.617 1.00 0.00 H new ATOM 135 N SER A 9 5.227 -5.384 -2.733 1.00 0.00 N ATOM 136 CA SER A 9 6.431 -4.829 -2.138 1.00 0.00 C ATOM 137 C SER A 9 6.633 -3.369 -2.557 1.00 0.00 C ATOM 138 O SER A 9 7.099 -3.118 -3.669 1.00 0.00 O ATOM 139 CB SER A 9 7.604 -5.692 -2.613 1.00 0.00 C ATOM 140 OG SER A 9 7.524 -5.823 -4.019 1.00 0.00 O ATOM 0 H SER A 9 5.411 -5.932 -3.574 1.00 0.00 H new ATOM 0 HA SER A 9 6.355 -4.837 -1.051 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.551 -5.234 -2.329 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.569 -6.673 -2.139 1.00 0.00 H new ATOM 0 HG SER A 9 7.363 -4.944 -4.421 1.00 0.00 H new ATOM 146 N PHE A 10 6.306 -2.421 -1.679 1.00 0.00 N ATOM 147 CA PHE A 10 6.465 -0.992 -1.913 1.00 0.00 C ATOM 148 C PHE A 10 7.772 -0.513 -1.285 1.00 0.00 C ATOM 149 O PHE A 10 8.011 -0.719 -0.096 1.00 0.00 O ATOM 150 CB PHE A 10 5.288 -0.228 -1.306 1.00 0.00 C ATOM 151 CG PHE A 10 3.954 -0.613 -1.899 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.590 -0.149 -3.175 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.126 -1.523 -1.220 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.421 -0.627 -3.789 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.980 -2.031 -1.850 1.00 0.00 C ATOM 156 CZ PHE A 10 1.631 -1.590 -3.139 1.00 0.00 C ATOM 0 H PHE A 10 5.913 -2.635 -0.762 1.00 0.00 H new ATOM 0 HA PHE A 10 6.491 -0.806 -2.987 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.264 -0.406 -0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.446 0.841 -1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.209 0.575 -3.683 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.372 -1.831 -0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.129 -0.255 -4.760 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.365 -2.761 -1.345 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.756 -1.991 -3.629 1.00 0.00 H new ATOM 166 N VAL A 11 8.619 0.139 -2.079 1.00 0.00 N ATOM 167 CA VAL A 11 9.899 0.645 -1.604 1.00 0.00 C ATOM 168 C VAL A 11 9.734 1.753 -0.556 1.00 0.00 C ATOM 169 O VAL A 11 10.617 1.931 0.280 1.00 0.00 O ATOM 170 CB VAL A 11 10.777 1.094 -2.788 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.940 -0.040 -3.807 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.237 2.343 -3.499 1.00 0.00 C ATOM 0 H VAL A 11 8.436 0.329 -3.064 1.00 0.00 H new ATOM 0 HA VAL A 11 10.411 -0.174 -1.098 1.00 0.00 H new ATOM 0 HB VAL A 11 11.746 1.352 -2.361 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.564 0.301 -4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.412 -0.897 -3.326 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.961 -0.331 -4.187 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.900 2.608 -4.323 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.239 2.138 -3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.188 3.171 -2.792 1.00 0.00 H new ATOM 182 N GLU A 12 8.623 2.501 -0.600 1.00 0.00 N ATOM 183 CA GLU A 12 8.368 3.611 0.310 1.00 0.00 C ATOM 184 C GLU A 12 6.923 3.637 0.826 1.00 0.00 C ATOM 185 O GLU A 12 5.988 3.179 0.163 1.00 0.00 O ATOM 186 CB GLU A 12 8.788 4.926 -0.367 1.00 0.00 C ATOM 187 CG GLU A 12 8.121 5.157 -1.733 1.00 0.00 C ATOM 188 CD GLU A 12 8.675 6.398 -2.427 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.810 6.297 -2.940 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.956 7.422 -2.429 1.00 0.00 O ATOM 0 H GLU A 12 7.874 2.346 -1.275 1.00 0.00 H new ATOM 0 HA GLU A 12 8.975 3.475 1.205 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.543 5.759 0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.870 4.929 -0.496 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.278 4.284 -2.367 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.045 5.264 -1.599 1.00 0.00 H new ATOM 197 N LYS A 13 6.766 4.185 2.036 1.00 0.00 N ATOM 198 CA LYS A 13 5.501 4.314 2.746 1.00 0.00 C ATOM 199 C LYS A 13 4.490 5.131 1.943 1.00 0.00 C ATOM 200 O LYS A 13 3.310 4.795 1.906 1.00 0.00 O ATOM 201 CB LYS A 13 5.761 4.969 4.110 1.00 0.00 C ATOM 202 CG LYS A 13 4.526 4.927 5.020 1.00 0.00 C ATOM 203 CD LYS A 13 4.855 5.547 6.384 1.00 0.00 C ATOM 204 CE LYS A 13 3.611 5.642 7.275 1.00 0.00 C ATOM 205 NZ LYS A 13 3.036 4.316 7.560 1.00 0.00 N ATOM 0 H LYS A 13 7.552 4.564 2.564 1.00 0.00 H new ATOM 0 HA LYS A 13 5.073 3.322 2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.590 4.461 4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.065 6.005 3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.703 5.469 4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.196 3.897 5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.616 4.947 6.883 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.277 6.542 6.240 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.873 6.133 8.212 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.862 6.265 6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.271 4.412 8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.655 3.907 6.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.775 3.691 7.940 1.00 0.00 H new ATOM 219 N SER A 14 4.946 6.209 1.305 1.00 0.00 N ATOM 220 CA SER A 14 4.138 7.108 0.497 1.00 0.00 C ATOM 221 C SER A 14 3.413 6.308 -0.584 1.00 0.00 C ATOM 222 O SER A 14 2.189 6.362 -0.703 1.00 0.00 O ATOM 223 CB SER A 14 5.087 8.146 -0.117 1.00 0.00 C ATOM 224 OG SER A 14 6.363 7.545 -0.281 1.00 0.00 O ATOM 0 H SER A 14 5.927 6.486 1.341 1.00 0.00 H new ATOM 0 HA SER A 14 3.380 7.613 1.095 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.703 8.489 -1.078 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.160 9.021 0.528 1.00 0.00 H new ATOM 0 HG SER A 14 6.680 7.695 -1.196 1.00 0.00 H new ATOM 230 N ALA A 15 4.191 5.556 -1.365 1.00 0.00 N ATOM 231 CA ALA A 15 3.678 4.719 -2.436 1.00 0.00 C ATOM 232 C ALA A 15 2.609 3.780 -1.889 1.00 0.00 C ATOM 233 O ALA A 15 1.511 3.705 -2.433 1.00 0.00 O ATOM 234 CB ALA A 15 4.817 3.942 -3.103 1.00 0.00 C ATOM 0 H ALA A 15 5.205 5.515 -1.265 1.00 0.00 H new ATOM 0 HA ALA A 15 3.222 5.350 -3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.414 3.321 -3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.541 4.643 -3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.307 3.309 -2.364 1.00 0.00 H new ATOM 240 N LEU A 16 2.915 3.065 -0.805 1.00 0.00 N ATOM 241 CA LEU A 16 1.980 2.152 -0.197 1.00 0.00 C ATOM 242 C LEU A 16 0.702 2.870 0.256 1.00 0.00 C ATOM 243 O LEU A 16 -0.407 2.391 0.028 1.00 0.00 O ATOM 244 CB LEU A 16 2.739 1.459 0.930 1.00 0.00 C ATOM 245 CG LEU A 16 1.998 0.348 1.668 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.293 0.893 2.896 1.00 0.00 C ATOM 247 CD2 LEU A 16 0.948 -0.426 0.871 1.00 0.00 C ATOM 0 H LEU A 16 3.819 3.111 -0.334 1.00 0.00 H new ATOM 0 HA LEU A 16 1.618 1.405 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.657 1.041 0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.033 2.215 1.658 1.00 0.00 H new ATOM 0 HG LEU A 16 2.800 -0.352 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.772 0.083 3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.027 1.334 3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.574 1.654 2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.495 -1.186 1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.177 0.261 0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.422 -0.906 0.015 1.00 0.00 H new ATOM 259 N SER A 17 0.843 4.038 0.885 1.00 0.00 N ATOM 260 CA SER A 17 -0.297 4.830 1.329 1.00 0.00 C ATOM 261 C SER A 17 -1.169 5.166 0.117 1.00 0.00 C ATOM 262 O SER A 17 -2.394 5.057 0.167 1.00 0.00 O ATOM 263 CB SER A 17 0.182 6.094 2.051 1.00 0.00 C ATOM 264 OG SER A 17 1.026 5.749 3.132 1.00 0.00 O ATOM 0 H SER A 17 1.748 4.457 1.099 1.00 0.00 H new ATOM 0 HA SER A 17 -0.894 4.260 2.041 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.717 6.739 1.354 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.675 6.660 2.416 1.00 0.00 H new ATOM 0 HG SER A 17 1.889 5.439 2.787 1.00 0.00 H new ATOM 270 N ARG A 18 -0.531 5.557 -0.991 1.00 0.00 N ATOM 271 CA ARG A 18 -1.245 5.838 -2.224 1.00 0.00 C ATOM 272 C ARG A 18 -1.914 4.550 -2.721 1.00 0.00 C ATOM 273 O ARG A 18 -3.045 4.576 -3.204 1.00 0.00 O ATOM 274 CB ARG A 18 -0.293 6.415 -3.279 1.00 0.00 C ATOM 275 CG ARG A 18 -1.089 7.139 -4.375 1.00 0.00 C ATOM 276 CD ARG A 18 -0.225 7.472 -5.596 1.00 0.00 C ATOM 277 NE ARG A 18 0.989 8.218 -5.225 1.00 0.00 N ATOM 278 CZ ARG A 18 2.246 7.745 -5.221 1.00 0.00 C ATOM 279 NH1 ARG A 18 2.509 6.465 -5.492 1.00 0.00 N ATOM 280 NH2 ARG A 18 3.255 8.571 -4.942 1.00 0.00 N ATOM 0 H ARG A 18 0.479 5.684 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.015 6.586 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.405 7.108 -2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.301 5.614 -3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.927 6.515 -4.685 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.510 8.059 -3.968 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.057 6.549 -6.103 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.809 8.059 -6.304 1.00 0.00 H new ATOM 0 HE ARG A 18 0.863 9.190 -4.943 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.747 5.822 -5.708 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.472 6.129 -5.483 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.068 9.552 -4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.213 8.222 -4.936 1.00 0.00 H new ATOM 294 N HIS A 19 -1.232 3.407 -2.600 1.00 0.00 N ATOM 295 CA HIS A 19 -1.778 2.140 -3.056 1.00 0.00 C ATOM 296 C HIS A 19 -3.105 1.837 -2.352 1.00 0.00 C ATOM 297 O HIS A 19 -4.009 1.289 -2.979 1.00 0.00 O ATOM 298 CB HIS A 19 -0.729 1.030 -2.933 1.00 0.00 C ATOM 299 CG HIS A 19 -1.345 -0.335 -2.990 1.00 0.00 C ATOM 300 ND1 HIS A 19 -2.054 -0.848 -4.049 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.594 -1.117 -1.897 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.726 -1.916 -3.594 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.495 -2.101 -2.287 1.00 0.00 N ATOM 0 H HIS A 19 -0.301 3.341 -2.189 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.020 2.202 -4.117 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.002 1.132 -3.735 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.189 1.145 -1.993 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.169 -0.993 -0.912 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.366 -2.542 -4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.902 -2.824 -1.693 1.00 0.00 H new ATOM 311 N GLN A 20 -3.268 2.198 -1.073 1.00 0.00 N ATOM 312 CA GLN A 20 -4.540 1.964 -0.403 1.00 0.00 C ATOM 313 C GLN A 20 -5.739 2.571 -1.126 1.00 0.00 C ATOM 314 O GLN A 20 -6.856 2.184 -0.814 1.00 0.00 O ATOM 315 CB GLN A 20 -4.485 2.386 1.065 1.00 0.00 C ATOM 316 CG GLN A 20 -3.389 1.650 1.844 1.00 0.00 C ATOM 317 CD GLN A 20 -3.571 0.140 1.875 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.211 -0.518 0.785 1.00 0.00 O flip ATOM 319 NE2 GLN A 20 -4.026 -0.430 2.862 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.551 2.642 -0.499 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.700 0.886 -0.437 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.311 3.460 1.125 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.451 2.193 1.532 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.421 1.882 1.399 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.368 2.026 2.867 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.293 0.110 3.685 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.137 -1.444 2.859 1.00 0.00 H new ATOM 328 N ARG A 21 -5.567 3.474 -2.099 1.00 0.00 N ATOM 329 CA ARG A 21 -6.720 3.974 -2.838 1.00 0.00 C ATOM 330 C ARG A 21 -7.510 2.815 -3.476 1.00 0.00 C ATOM 331 O ARG A 21 -8.713 2.964 -3.673 1.00 0.00 O ATOM 332 CB ARG A 21 -6.308 5.038 -3.866 1.00 0.00 C ATOM 333 CG ARG A 21 -6.296 6.456 -3.268 1.00 0.00 C ATOM 334 CD ARG A 21 -5.356 6.616 -2.067 1.00 0.00 C ATOM 335 NE ARG A 21 -5.334 7.999 -1.581 1.00 0.00 N ATOM 336 CZ ARG A 21 -4.523 8.456 -0.617 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.668 7.647 0.015 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.568 9.746 -0.285 1.00 0.00 N ATOM 0 H ARG A 21 -4.667 3.861 -2.383 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.389 4.466 -2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.317 4.801 -4.253 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.996 5.009 -4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.003 7.164 -4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.309 6.719 -2.962 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.675 5.952 -1.263 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.348 6.313 -2.350 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.983 8.661 -2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.623 6.659 -0.233 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.060 8.018 0.746 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.215 10.373 -0.763 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.956 10.106 0.447 1.00 0.00 H new ATOM 352 N VAL A 22 -6.884 1.664 -3.784 1.00 0.00 N ATOM 353 CA VAL A 22 -7.645 0.543 -4.349 1.00 0.00 C ATOM 354 C VAL A 22 -8.576 -0.086 -3.294 1.00 0.00 C ATOM 355 O VAL A 22 -9.586 -0.691 -3.645 1.00 0.00 O ATOM 356 CB VAL A 22 -6.766 -0.518 -5.051 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.481 0.007 -5.679 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.331 -1.654 -4.133 1.00 0.00 C ATOM 0 H VAL A 22 -5.887 1.491 -3.656 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.265 0.967 -5.139 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.445 -0.863 -5.831 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.940 -0.817 -6.144 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.724 0.754 -6.435 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.858 0.461 -4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.718 -2.360 -4.693 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.752 -1.250 -3.303 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.212 -2.166 -3.745 1.00 0.00 H new ATOM 368 N HIS A 23 -8.239 0.046 -2.005 1.00 0.00 N ATOM 369 CA HIS A 23 -8.999 -0.478 -0.876 1.00 0.00 C ATOM 370 C HIS A 23 -8.687 0.380 0.346 1.00 0.00 C ATOM 371 O HIS A 23 -7.836 0.028 1.166 1.00 0.00 O ATOM 372 CB HIS A 23 -8.760 -1.977 -0.620 1.00 0.00 C ATOM 373 CG HIS A 23 -7.450 -2.596 -1.059 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.385 -3.718 -1.856 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.162 -2.257 -0.706 1.00 0.00 C ATOM 376 CE1 HIS A 23 -6.095 -4.034 -2.015 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.319 -3.209 -1.306 1.00 0.00 N ATOM 0 H HIS A 23 -7.396 0.541 -1.715 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.062 -0.415 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.862 -2.148 0.452 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.564 -2.527 -1.109 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.179 -4.219 -2.254 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.859 -1.424 -0.089 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.731 -4.843 -2.631 1.00 0.00 H new ATOM 385 N LYS A 24 -9.384 1.519 0.446 1.00 0.00 N ATOM 386 CA LYS A 24 -9.230 2.518 1.494 1.00 0.00 C ATOM 387 C LYS A 24 -9.774 2.002 2.833 1.00 0.00 C ATOM 388 O LYS A 24 -10.741 2.523 3.380 1.00 0.00 O ATOM 389 CB LYS A 24 -9.905 3.814 1.014 1.00 0.00 C ATOM 390 CG LYS A 24 -9.568 5.036 1.877 1.00 0.00 C ATOM 391 CD LYS A 24 -10.248 6.278 1.288 1.00 0.00 C ATOM 392 CE LYS A 24 -9.962 7.519 2.139 1.00 0.00 C ATOM 393 NZ LYS A 24 -10.620 8.710 1.577 1.00 0.00 N ATOM 0 H LYS A 24 -10.100 1.774 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.177 2.729 1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.604 4.012 -0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.986 3.671 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.904 4.875 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.488 5.182 1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.894 6.442 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.324 6.114 1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.312 7.353 3.158 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.886 7.686 2.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.410 9.536 2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.267 8.879 0.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.648 8.557 1.547 1.00 0.00 H new