USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 Set 1.1: A 1 TYR OH : rot 30:sc= 0.0321 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -127:sc= 0.0204 (180deg=-0.0507) USER MOD Single : A 2 LYS NZ :NH3+ -173:sc=-0.000423 (180deg=-0.0812) USER MOD Single : A 9 SER OG : rot 45:sc= 0.529 USER MOD Single : A 14 SER OG : rot 180:sc= 0.16 USER MOD Single : A 17 SER OG : rot 78:sc= 1.05 USER MOD Single : A 20 GLN : amide:sc= -3.63 K(o=-3.6,f=-0.6) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= -0.018 (180deg=-0.224) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.752 -1.767 3.767 1.00 0.00 C HETATM 2 O ACE A 0 9.911 -1.737 3.371 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.452 -2.044 5.238 1.00 0.00 C HETATM 0 H1 ACE A 0 7.913 -1.198 5.665 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.841 -2.943 5.322 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.387 -2.189 5.779 1.00 0.00 H new ATOM 7 N TYR A 1 7.736 -1.568 2.923 1.00 0.00 N ATOM 8 CA TYR A 1 6.315 -1.585 3.218 1.00 0.00 C ATOM 9 C TYR A 1 5.662 -2.506 2.193 1.00 0.00 C ATOM 10 O TYR A 1 6.029 -2.473 1.013 1.00 0.00 O ATOM 11 CB TYR A 1 5.734 -0.171 3.102 1.00 0.00 C ATOM 12 CG TYR A 1 6.147 0.776 4.210 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.362 1.476 4.127 1.00 0.00 C ATOM 14 CD2 TYR A 1 5.315 0.959 5.332 1.00 0.00 C ATOM 15 CE1 TYR A 1 7.731 2.378 5.138 1.00 0.00 C ATOM 16 CE2 TYR A 1 5.706 1.826 6.366 1.00 0.00 C ATOM 17 CZ TYR A 1 6.924 2.522 6.277 1.00 0.00 C ATOM 18 OH TYR A 1 7.303 3.376 7.267 1.00 0.00 O ATOM 0 H TYR A 1 7.909 -1.376 1.936 1.00 0.00 H new ATOM 0 HA TYR A 1 6.132 -1.937 4.233 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.039 0.255 2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.646 -0.240 3.088 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.016 1.320 3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.375 0.432 5.397 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.635 2.960 5.039 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.071 1.958 7.229 1.00 0.00 H new ATOM 0 HH TYR A 1 7.820 4.114 6.882 1.00 0.00 H new ATOM 28 N LYS A 2 4.702 -3.310 2.655 1.00 0.00 N ATOM 29 CA LYS A 2 3.929 -4.250 1.863 1.00 0.00 C ATOM 30 C LYS A 2 2.469 -4.050 2.253 1.00 0.00 C ATOM 31 O LYS A 2 2.185 -3.775 3.419 1.00 0.00 O ATOM 32 CB LYS A 2 4.363 -5.694 2.140 1.00 0.00 C ATOM 33 CG LYS A 2 5.859 -5.915 1.892 1.00 0.00 C ATOM 34 CD LYS A 2 6.175 -7.416 1.935 1.00 0.00 C ATOM 35 CE LYS A 2 7.680 -7.684 1.813 1.00 0.00 C ATOM 36 NZ LYS A 2 8.225 -7.184 0.539 1.00 0.00 N ATOM 0 H LYS A 2 4.435 -3.318 3.639 1.00 0.00 H new ATOM 0 HA LYS A 2 4.083 -4.073 0.799 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.128 -5.949 3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.789 -6.370 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.142 -5.502 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.444 -5.389 2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.805 -7.839 2.869 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.649 -7.922 1.125 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.202 -7.208 2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.866 -8.755 1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.215 -7.488 0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.667 -7.566 -0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.179 -6.145 0.525 1.00 0.00 H new ATOM 50 N CYS A 3 1.541 -4.166 1.304 1.00 0.00 N ATOM 51 CA CYS A 3 0.130 -3.963 1.585 1.00 0.00 C ATOM 52 C CYS A 3 -0.437 -5.136 2.375 1.00 0.00 C ATOM 53 O CYS A 3 -0.603 -6.217 1.822 1.00 0.00 O ATOM 54 CB CYS A 3 -0.626 -3.825 0.272 1.00 0.00 C ATOM 55 SG CYS A 3 -2.407 -3.871 0.491 1.00 0.00 S ATOM 0 H CYS A 3 1.747 -4.400 0.333 1.00 0.00 H new ATOM 0 HA CYS A 3 0.017 -3.057 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.347 -2.886 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.326 -4.628 -0.402 1.00 0.00 H new ATOM 60 N GLY A 4 -0.755 -4.944 3.656 1.00 0.00 N ATOM 61 CA GLY A 4 -1.324 -5.995 4.492 1.00 0.00 C ATOM 62 C GLY A 4 -2.518 -6.708 3.841 1.00 0.00 C ATOM 63 O GLY A 4 -2.746 -7.886 4.095 1.00 0.00 O ATOM 0 H GLY A 4 -0.625 -4.056 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.550 -6.729 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.641 -5.563 5.441 1.00 0.00 H new ATOM 67 N LEU A 5 -3.280 -5.991 3.007 1.00 0.00 N ATOM 68 CA LEU A 5 -4.451 -6.515 2.324 1.00 0.00 C ATOM 69 C LEU A 5 -4.129 -7.272 1.026 1.00 0.00 C ATOM 70 O LEU A 5 -5.001 -8.000 0.558 1.00 0.00 O ATOM 71 CB LEU A 5 -5.461 -5.386 2.047 1.00 0.00 C ATOM 72 CG LEU A 5 -6.093 -4.775 3.312 1.00 0.00 C ATOM 73 CD1 LEU A 5 -5.207 -3.719 3.989 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.421 -4.105 2.934 1.00 0.00 C ATOM 0 H LEU A 5 -3.090 -5.013 2.789 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.890 -7.248 3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.960 -4.596 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.255 -5.774 1.409 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.230 -5.594 4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.714 -3.331 4.873 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.261 -4.173 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.017 -2.903 3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.875 -3.670 3.824 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.237 -3.320 2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.096 -4.848 2.509 1.00 0.00 H new ATOM 86 N CYS A 6 -2.939 -7.132 0.415 1.00 0.00 N ATOM 87 CA CYS A 6 -2.664 -7.851 -0.841 1.00 0.00 C ATOM 88 C CYS A 6 -1.181 -8.113 -1.129 1.00 0.00 C ATOM 89 O CYS A 6 -0.810 -8.431 -2.255 1.00 0.00 O ATOM 90 CB CYS A 6 -3.359 -7.182 -2.037 1.00 0.00 C ATOM 91 SG CYS A 6 -2.609 -5.662 -2.662 1.00 0.00 S ATOM 0 H CYS A 6 -2.175 -6.548 0.756 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.096 -8.841 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.400 -7.903 -2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.388 -6.962 -1.754 1.00 0.00 H new ATOM 96 N GLU A 7 -0.340 -8.000 -0.103 1.00 0.00 N ATOM 97 CA GLU A 7 1.096 -8.236 -0.039 1.00 0.00 C ATOM 98 C GLU A 7 1.971 -7.681 -1.166 1.00 0.00 C ATOM 99 O GLU A 7 3.147 -8.035 -1.238 1.00 0.00 O ATOM 100 CB GLU A 7 1.378 -9.719 0.252 1.00 0.00 C ATOM 101 CG GLU A 7 0.661 -10.245 1.510 1.00 0.00 C ATOM 102 CD GLU A 7 -0.827 -10.517 1.292 1.00 0.00 C ATOM 103 OE1 GLU A 7 -1.125 -11.500 0.579 1.00 0.00 O ATOM 104 OE2 GLU A 7 -1.636 -9.730 1.827 1.00 0.00 O ATOM 0 H GLU A 7 -0.693 -7.707 0.808 1.00 0.00 H new ATOM 0 HA GLU A 7 1.422 -7.615 0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.071 -10.315 -0.608 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.452 -9.860 0.370 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.146 -11.164 1.838 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.776 -9.519 2.315 1.00 0.00 H new ATOM 111 N ARG A 8 1.455 -6.802 -2.024 1.00 0.00 N ATOM 112 CA ARG A 8 2.276 -6.172 -3.035 1.00 0.00 C ATOM 113 C ARG A 8 3.326 -5.354 -2.276 1.00 0.00 C ATOM 114 O ARG A 8 3.044 -4.805 -1.208 1.00 0.00 O ATOM 115 CB ARG A 8 1.414 -5.300 -3.951 1.00 0.00 C ATOM 116 CG ARG A 8 0.450 -6.103 -4.829 1.00 0.00 C ATOM 117 CD ARG A 8 -0.406 -5.119 -5.636 1.00 0.00 C ATOM 118 NE ARG A 8 -1.515 -5.795 -6.320 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.445 -5.162 -7.047 1.00 0.00 C ATOM 120 NH1 ARG A 8 -2.360 -3.845 -7.253 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.464 -5.847 -7.567 1.00 0.00 N ATOM 0 H ARG A 8 0.476 -6.516 -2.033 1.00 0.00 H new ATOM 0 HA ARG A 8 2.762 -6.900 -3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.841 -4.602 -3.341 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.065 -4.704 -4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.005 -6.760 -5.499 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.184 -6.739 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.803 -4.352 -4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.219 -4.611 -6.371 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.582 -6.809 -6.237 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.584 -3.316 -6.856 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.071 -3.369 -7.808 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.535 -6.853 -7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.173 -5.365 -8.121 1.00 0.00 H new ATOM 135 N SER A 9 4.536 -5.308 -2.824 1.00 0.00 N ATOM 136 CA SER A 9 5.697 -4.631 -2.272 1.00 0.00 C ATOM 137 C SER A 9 5.735 -3.171 -2.725 1.00 0.00 C ATOM 138 O SER A 9 5.768 -2.927 -3.930 1.00 0.00 O ATOM 139 CB SER A 9 6.930 -5.368 -2.800 1.00 0.00 C ATOM 140 OG SER A 9 6.785 -5.528 -4.200 1.00 0.00 O ATOM 0 H SER A 9 4.740 -5.767 -3.712 1.00 0.00 H new ATOM 0 HA SER A 9 5.663 -4.639 -1.183 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.835 -4.805 -2.574 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.029 -6.339 -2.315 1.00 0.00 H new ATOM 0 HG SER A 9 6.470 -4.688 -4.594 1.00 0.00 H new ATOM 146 N PHE A 10 5.752 -2.227 -1.779 1.00 0.00 N ATOM 147 CA PHE A 10 5.791 -0.792 -2.058 1.00 0.00 C ATOM 148 C PHE A 10 7.113 -0.170 -1.641 1.00 0.00 C ATOM 149 O PHE A 10 7.533 0.828 -2.219 1.00 0.00 O ATOM 150 CB PHE A 10 4.623 -0.105 -1.358 1.00 0.00 C ATOM 151 CG PHE A 10 3.310 -0.561 -1.946 1.00 0.00 C ATOM 152 CD1 PHE A 10 2.701 -1.724 -1.450 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.900 -0.034 -3.180 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.665 -2.339 -2.164 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.932 -0.702 -3.944 1.00 0.00 C ATOM 156 CZ PHE A 10 1.317 -1.862 -3.439 1.00 0.00 C ATOM 0 H PHE A 10 5.739 -2.444 -0.782 1.00 0.00 H new ATOM 0 HA PHE A 10 5.701 -0.650 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.648 -0.330 -0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.717 0.976 -1.458 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.033 -2.147 -0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.331 0.888 -3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.135 -3.177 -1.736 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.659 -0.326 -4.919 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.579 -2.385 -4.030 1.00 0.00 H new ATOM 166 N VAL A 11 7.771 -0.736 -0.630 1.00 0.00 N ATOM 167 CA VAL A 11 9.064 -0.342 -0.111 1.00 0.00 C ATOM 168 C VAL A 11 9.056 0.981 0.664 1.00 0.00 C ATOM 169 O VAL A 11 9.860 1.170 1.574 1.00 0.00 O ATOM 170 CB VAL A 11 10.161 -0.430 -1.189 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.403 -0.888 -0.438 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.910 -1.478 -2.290 1.00 0.00 C ATOM 0 H VAL A 11 7.383 -1.533 -0.125 1.00 0.00 H new ATOM 0 HA VAL A 11 9.321 -1.078 0.651 1.00 0.00 H new ATOM 0 HB VAL A 11 10.223 0.536 -1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.237 -0.977 -1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.651 -0.159 0.334 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.212 -1.856 0.025 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.736 -1.464 -3.001 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.835 -2.468 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.981 -1.245 -2.809 1.00 0.00 H new ATOM 182 N GLU A 12 8.144 1.885 0.320 1.00 0.00 N ATOM 183 CA GLU A 12 7.976 3.187 0.952 1.00 0.00 C ATOM 184 C GLU A 12 6.516 3.436 1.351 1.00 0.00 C ATOM 185 O GLU A 12 5.575 3.033 0.660 1.00 0.00 O ATOM 186 CB GLU A 12 8.523 4.299 0.047 1.00 0.00 C ATOM 187 CG GLU A 12 7.930 4.245 -1.365 1.00 0.00 C ATOM 188 CD GLU A 12 8.269 5.489 -2.176 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.463 5.651 -2.506 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.320 6.262 -2.436 1.00 0.00 O ATOM 0 H GLU A 12 7.477 1.724 -0.435 1.00 0.00 H new ATOM 0 HA GLU A 12 8.556 3.195 1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.304 5.269 0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.608 4.214 -0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.306 3.362 -1.882 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.847 4.139 -1.299 1.00 0.00 H new ATOM 197 N LYS A 13 6.347 4.123 2.485 1.00 0.00 N ATOM 198 CA LYS A 13 5.061 4.490 3.058 1.00 0.00 C ATOM 199 C LYS A 13 4.216 5.274 2.050 1.00 0.00 C ATOM 200 O LYS A 13 3.003 5.085 1.982 1.00 0.00 O ATOM 201 CB LYS A 13 5.313 5.313 4.331 1.00 0.00 C ATOM 202 CG LYS A 13 4.020 5.678 5.078 1.00 0.00 C ATOM 203 CD LYS A 13 4.273 6.685 6.212 1.00 0.00 C ATOM 204 CE LYS A 13 5.175 6.156 7.334 1.00 0.00 C ATOM 205 NZ LYS A 13 4.598 4.966 7.983 1.00 0.00 N ATOM 0 H LYS A 13 7.135 4.448 3.045 1.00 0.00 H new ATOM 0 HA LYS A 13 4.500 3.590 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.964 4.749 4.998 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.843 6.228 4.066 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.301 6.098 4.374 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.572 4.774 5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.725 7.583 5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.315 6.981 6.640 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.155 5.909 6.927 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.327 6.938 8.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.558 5.117 9.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.637 4.803 7.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.191 4.137 7.778 1.00 0.00 H new ATOM 219 N SER A 14 4.840 6.165 1.279 1.00 0.00 N ATOM 220 CA SER A 14 4.156 6.995 0.306 1.00 0.00 C ATOM 221 C SER A 14 3.440 6.125 -0.726 1.00 0.00 C ATOM 222 O SER A 14 2.220 6.200 -0.867 1.00 0.00 O ATOM 223 CB SER A 14 5.176 7.955 -0.329 1.00 0.00 C ATOM 224 OG SER A 14 6.330 8.048 0.494 1.00 0.00 O ATOM 0 H SER A 14 5.846 6.327 1.318 1.00 0.00 H new ATOM 0 HA SER A 14 3.384 7.594 0.789 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.454 7.600 -1.321 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.730 8.941 -0.457 1.00 0.00 H new ATOM 0 HG SER A 14 6.976 8.659 0.083 1.00 0.00 H new ATOM 230 N ALA A 15 4.203 5.289 -1.438 1.00 0.00 N ATOM 231 CA ALA A 15 3.653 4.395 -2.445 1.00 0.00 C ATOM 232 C ALA A 15 2.595 3.490 -1.817 1.00 0.00 C ATOM 233 O ALA A 15 1.549 3.267 -2.419 1.00 0.00 O ATOM 234 CB ALA A 15 4.756 3.582 -3.124 1.00 0.00 C ATOM 0 H ALA A 15 5.215 5.218 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 15 3.175 4.994 -3.220 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.314 2.923 -3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.461 4.258 -3.607 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.280 2.985 -2.378 1.00 0.00 H new ATOM 240 N LEU A 16 2.849 2.977 -0.607 1.00 0.00 N ATOM 241 CA LEU A 16 1.915 2.133 0.089 1.00 0.00 C ATOM 242 C LEU A 16 0.586 2.872 0.259 1.00 0.00 C ATOM 243 O LEU A 16 -0.457 2.404 -0.195 1.00 0.00 O ATOM 244 CB LEU A 16 2.580 1.775 1.426 1.00 0.00 C ATOM 245 CG LEU A 16 1.954 0.627 2.203 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.466 0.794 2.438 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.109 -0.686 1.460 1.00 0.00 C ATOM 0 H LEU A 16 3.715 3.146 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 16 1.681 1.218 -0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.624 1.529 1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.573 2.662 2.060 1.00 0.00 H new ATOM 0 HG LEU A 16 2.482 0.628 3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.088 -0.062 2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.288 1.707 3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.049 0.857 1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.652 -1.488 2.040 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.618 -0.615 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.168 -0.900 1.316 1.00 0.00 H new ATOM 259 N SER A 17 0.612 4.037 0.904 1.00 0.00 N ATOM 260 CA SER A 17 -0.598 4.806 1.154 1.00 0.00 C ATOM 261 C SER A 17 -1.304 5.135 -0.159 1.00 0.00 C ATOM 262 O SER A 17 -2.521 5.003 -0.255 1.00 0.00 O ATOM 263 CB SER A 17 -0.254 6.074 1.943 1.00 0.00 C ATOM 264 OG SER A 17 0.536 5.758 3.074 1.00 0.00 O ATOM 0 H SER A 17 1.464 4.468 1.263 1.00 0.00 H new ATOM 0 HA SER A 17 -1.286 4.210 1.753 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.283 6.773 1.302 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.171 6.571 2.260 1.00 0.00 H new ATOM 0 HG SER A 17 1.461 5.596 2.792 1.00 0.00 H new ATOM 270 N ARG A 18 -0.536 5.544 -1.173 1.00 0.00 N ATOM 271 CA ARG A 18 -1.093 5.826 -2.486 1.00 0.00 C ATOM 272 C ARG A 18 -1.781 4.569 -3.018 1.00 0.00 C ATOM 273 O ARG A 18 -2.854 4.664 -3.614 1.00 0.00 O ATOM 274 CB ARG A 18 -0.001 6.331 -3.439 1.00 0.00 C ATOM 275 CG ARG A 18 0.454 7.758 -3.099 1.00 0.00 C ATOM 276 CD ARG A 18 -0.558 8.808 -3.576 1.00 0.00 C ATOM 277 NE ARG A 18 -0.149 10.161 -3.177 1.00 0.00 N ATOM 278 CZ ARG A 18 -0.888 11.261 -3.374 1.00 0.00 C ATOM 279 NH1 ARG A 18 -2.055 11.182 -4.018 1.00 0.00 N ATOM 280 NH2 ARG A 18 -0.458 12.440 -2.925 1.00 0.00 N ATOM 0 H ARG A 18 0.472 5.685 -1.103 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.837 6.619 -2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.856 5.659 -3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.375 6.305 -4.463 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.591 7.849 -2.021 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.422 7.950 -3.561 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.652 8.759 -4.661 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.541 8.585 -3.160 1.00 0.00 H new ATOM 0 HE ARG A 18 0.756 10.270 -2.720 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.387 10.281 -4.362 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.614 12.022 -4.165 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.433 12.504 -2.432 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.020 13.278 -3.074 1.00 0.00 H new ATOM 294 N HIS A 19 -1.202 3.385 -2.794 1.00 0.00 N ATOM 295 CA HIS A 19 -1.830 2.157 -3.227 1.00 0.00 C ATOM 296 C HIS A 19 -3.120 1.961 -2.426 1.00 0.00 C ATOM 297 O HIS A 19 -4.129 1.640 -3.038 1.00 0.00 O ATOM 298 CB HIS A 19 -0.814 1.012 -3.159 1.00 0.00 C ATOM 299 CG HIS A 19 -1.427 -0.351 -3.272 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.980 -0.924 -4.393 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.642 -1.196 -2.222 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.548 -2.080 -4.007 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.421 -2.253 -2.683 1.00 0.00 N ATOM 0 H HIS A 19 -0.308 3.263 -2.319 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.137 2.188 -4.272 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.084 1.139 -3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.269 1.078 -2.217 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.963 -0.544 -5.339 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.274 -1.068 -1.215 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.039 -2.774 -4.672 1.00 0.00 H new ATOM 311 N GLN A 20 -3.159 2.168 -1.100 1.00 0.00 N ATOM 312 CA GLN A 20 -4.395 1.983 -0.331 1.00 0.00 C ATOM 313 C GLN A 20 -5.533 2.950 -0.637 1.00 0.00 C ATOM 314 O GLN A 20 -6.561 2.903 0.043 1.00 0.00 O ATOM 315 CB GLN A 20 -4.141 1.966 1.185 1.00 0.00 C ATOM 316 CG GLN A 20 -2.995 1.083 1.678 1.00 0.00 C ATOM 317 CD GLN A 20 -3.218 -0.396 1.425 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.270 -1.214 2.336 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.331 -0.734 0.155 1.00 0.00 N ATOM 0 H GLN A 20 -2.355 2.461 -0.544 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.736 1.005 -0.672 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.947 2.988 1.509 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.057 1.643 1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.072 1.392 1.188 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.857 1.244 2.747 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.281 -0.018 -0.570 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.468 -1.711 -0.102 1.00 0.00 H new ATOM 328 N ARG A 21 -5.403 3.785 -1.669 1.00 0.00 N ATOM 329 CA ARG A 21 -6.577 4.492 -2.161 1.00 0.00 C ATOM 330 C ARG A 21 -7.498 3.365 -2.683 1.00 0.00 C ATOM 331 O ARG A 21 -8.720 3.453 -2.607 1.00 0.00 O ATOM 332 CB ARG A 21 -6.181 5.498 -3.246 1.00 0.00 C ATOM 333 CG ARG A 21 -5.426 6.676 -2.612 1.00 0.00 C ATOM 334 CD ARG A 21 -4.947 7.675 -3.669 1.00 0.00 C ATOM 335 NE ARG A 21 -3.920 7.071 -4.524 1.00 0.00 N ATOM 336 CZ ARG A 21 -3.315 7.673 -5.553 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.611 8.936 -5.868 1.00 0.00 N ATOM 338 NH2 ARG A 21 -2.402 7.007 -6.259 1.00 0.00 N ATOM 0 H ARG A 21 -4.532 3.981 -2.161 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.080 5.090 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.554 5.012 -3.994 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.071 5.860 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.076 7.184 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.570 6.300 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.790 8.000 -4.279 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.545 8.563 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.644 6.111 -4.316 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.303 9.449 -5.322 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.145 9.388 -6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.169 6.045 -6.013 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.936 7.459 -7.046 1.00 0.00 H new ATOM 352 N VAL A 22 -6.871 2.281 -3.169 1.00 0.00 N ATOM 353 CA VAL A 22 -7.455 1.033 -3.610 1.00 0.00 C ATOM 354 C VAL A 22 -7.868 0.252 -2.357 1.00 0.00 C ATOM 355 O VAL A 22 -7.215 0.389 -1.325 1.00 0.00 O ATOM 356 CB VAL A 22 -6.365 0.302 -4.412 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.646 -0.832 -3.678 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.959 -0.331 -5.636 1.00 0.00 C ATOM 0 H VAL A 22 -5.856 2.269 -3.266 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.337 1.161 -4.238 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.640 1.088 -4.624 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.900 -1.276 -4.337 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.156 -0.436 -2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.370 -1.592 -3.385 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.178 -0.845 -6.195 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.725 -1.048 -5.340 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.407 0.440 -6.263 1.00 0.00 H new ATOM 368 N HIS A 23 -8.942 -0.548 -2.422 1.00 0.00 N ATOM 369 CA HIS A 23 -9.543 -1.294 -1.304 1.00 0.00 C ATOM 370 C HIS A 23 -10.275 -0.271 -0.432 1.00 0.00 C ATOM 371 O HIS A 23 -11.495 -0.298 -0.303 1.00 0.00 O ATOM 372 CB HIS A 23 -8.563 -2.111 -0.433 1.00 0.00 C ATOM 373 CG HIS A 23 -7.388 -2.760 -1.113 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.406 -3.942 -1.815 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.081 -2.405 -0.909 1.00 0.00 C ATOM 376 CE1 HIS A 23 -6.130 -4.285 -2.050 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.279 -3.397 -1.511 1.00 0.00 N ATOM 0 H HIS A 23 -9.441 -0.701 -3.299 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.200 -2.047 -1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.177 -1.451 0.344 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.133 -2.893 0.068 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.235 -4.462 -2.104 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.730 -1.529 -0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.827 -5.162 -2.602 1.00 0.00 H new ATOM 385 N LYS A 24 -9.458 0.627 0.120 1.00 0.00 N ATOM 386 CA LYS A 24 -9.678 1.793 0.934 1.00 0.00 C ATOM 387 C LYS A 24 -9.066 1.604 2.316 1.00 0.00 C ATOM 388 O LYS A 24 -9.696 1.043 3.211 1.00 0.00 O ATOM 389 CB LYS A 24 -11.140 2.271 0.945 1.00 0.00 C ATOM 390 CG LYS A 24 -11.341 3.626 1.637 1.00 0.00 C ATOM 391 CD LYS A 24 -10.601 4.764 0.914 1.00 0.00 C ATOM 392 CE LYS A 24 -10.890 6.128 1.554 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.313 6.498 1.453 1.00 0.00 N ATOM 0 H LYS A 24 -8.455 0.516 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.150 2.625 0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -11.498 2.341 -0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.754 1.523 1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -12.406 3.856 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.988 3.562 2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.528 4.572 0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.900 4.784 -0.134 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.596 6.105 2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.282 6.892 1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.426 7.507 1.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.651 6.317 0.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.868 5.931 2.125 1.00 0.00 H new ATOM 407 N ASN A 25 -7.826 2.078 2.480 1.00 0.00 N ATOM 408 CA ASN A 25 -7.045 2.038 3.715 1.00 0.00 C ATOM 409 C ASN A 25 -6.590 0.622 4.075 1.00 0.00 C ATOM 410 O ASN A 25 -5.397 0.376 4.216 1.00 0.00 O ATOM 411 CB ASN A 25 -7.772 2.727 4.878 1.00 0.00 C ATOM 412 CG ASN A 25 -6.884 2.764 6.116 1.00 0.00 C ATOM 413 OD1 ASN A 25 -6.043 3.644 6.255 1.00 0.00 O ATOM 414 ND2 ASN A 25 -7.058 1.813 7.031 1.00 0.00 N ATOM 0 H ASN A 25 -7.317 2.521 1.715 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.138 2.611 3.526 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.049 3.742 4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.697 2.196 5.102 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.483 1.805 7.874 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.766 1.092 6.889 1.00 0.00 H new HETATM 421 N NH2 A 26 -7.523 -0.315 4.227 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.276 -3.708 -1.615 1.00 0.00 ZN