USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 181 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 12 HIS : no HD1:sc= -3.06! C(o=-3.1!,f=-5!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -7.737 0.323 0.234 1.00 0.00 N ATOM 69 CA ARG A 5 -8.356 1.578 0.625 1.00 0.00 C ATOM 70 C ARG A 5 -9.197 1.384 1.888 1.00 0.00 C ATOM 71 O ARG A 5 -9.311 2.293 2.708 1.00 0.00 O ATOM 72 CB ARG A 5 -9.245 2.126 -0.493 1.00 0.00 C ATOM 73 CG ARG A 5 -8.665 3.418 -1.070 1.00 0.00 C ATOM 74 CD ARG A 5 -9.479 3.893 -2.276 1.00 0.00 C ATOM 75 NE ARG A 5 -10.712 4.574 -1.818 1.00 0.00 N ATOM 76 CZ ARG A 5 -10.753 5.841 -1.388 1.00 0.00 C ATOM 77 NH1 ARG A 5 -9.633 6.574 -1.352 1.00 0.00 N ATOM 78 NH2 ARG A 5 -11.917 6.377 -0.991 1.00 0.00 N ATOM 0 HA ARG A 5 -7.558 2.294 0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.342 1.382 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.247 2.313 -0.107 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.659 4.192 -0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.629 3.255 -1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.882 4.573 -2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.736 3.044 -2.909 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.584 4.045 -1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.747 6.167 -1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.666 7.539 -1.024 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.771 5.819 -1.017 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.948 7.342 -0.663 1.00 0.00 H new ATOM 89 N LEU A 6 -9.764 0.193 2.005 1.00 0.00 N ATOM 90 CA LEU A 6 -10.593 -0.132 3.155 1.00 0.00 C ATOM 91 C LEU A 6 -9.723 -0.153 4.414 1.00 0.00 C ATOM 92 O LEU A 6 -10.234 -0.026 5.526 1.00 0.00 O ATOM 93 CB LEU A 6 -11.354 -1.437 2.913 1.00 0.00 C ATOM 94 CG LEU A 6 -12.457 -1.384 1.854 1.00 0.00 C ATOM 95 CD1 LEU A 6 -12.722 -2.773 1.269 1.00 0.00 C ATOM 96 CD2 LEU A 6 -13.728 -0.747 2.417 1.00 0.00 C ATOM 0 H LEU A 6 -9.666 -0.559 1.323 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.355 0.633 3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.636 -2.205 2.623 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.798 -1.756 3.856 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.115 -0.750 1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.510 -2.708 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.811 -3.153 0.806 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -13.034 -3.450 2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -14.496 -0.722 1.644 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.085 -1.334 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.511 0.269 2.746 1.00 0.00 H new ATOM 107 N GLY A 7 -8.426 -0.312 4.197 1.00 0.00 N ATOM 108 CA GLY A 7 -7.482 -0.347 5.301 1.00 0.00 C ATOM 109 C GLY A 7 -6.046 -0.479 4.790 1.00 0.00 C ATOM 110 O GLY A 7 -5.125 0.102 5.360 1.00 0.00 O ATOM 0 H GLY A 7 -8.007 -0.418 3.273 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.578 0.562 5.895 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.716 -1.184 5.958 1.00 0.00 H new ATOM 114 N ARG A 8 -5.901 -1.247 3.719 1.00 0.00 N ATOM 115 CA ARG A 8 -4.592 -1.461 3.125 1.00 0.00 C ATOM 116 C ARG A 8 -4.254 -0.322 2.162 1.00 0.00 C ATOM 117 O ARG A 8 -4.164 -0.531 0.953 1.00 0.00 O ATOM 118 CB ARG A 8 -4.542 -2.790 2.369 1.00 0.00 C ATOM 119 CG ARG A 8 -4.177 -3.941 3.307 1.00 0.00 C ATOM 120 CD ARG A 8 -5.215 -5.063 3.232 1.00 0.00 C ATOM 121 NE ARG A 8 -4.904 -6.107 4.233 1.00 0.00 N ATOM 122 CZ ARG A 8 -5.048 -5.946 5.556 1.00 0.00 C ATOM 123 NH1 ARG A 8 -5.497 -4.783 6.044 1.00 0.00 N ATOM 124 NH2 ARG A 8 -4.742 -6.950 6.390 1.00 0.00 N ATOM 0 H ARG A 8 -6.667 -1.728 3.248 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.861 -1.487 3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.509 -2.986 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.811 -2.727 1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.194 -4.332 3.043 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.109 -3.572 4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.212 -4.660 3.412 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.222 -5.497 2.232 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.558 -7.005 3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.730 -4.019 5.409 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.607 -4.661 7.051 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.400 -7.836 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.851 -6.828 7.397 1.00 0.00 H new ATOM 135 N LYS A 9 -4.072 0.860 2.734 1.00 0.00 N ATOM 136 CA LYS A 9 -3.746 2.033 1.941 1.00 0.00 C ATOM 137 C LYS A 9 -2.801 2.935 2.740 1.00 0.00 C ATOM 138 O LYS A 9 -1.771 3.368 2.227 1.00 0.00 O ATOM 139 CB LYS A 9 -5.021 2.737 1.475 1.00 0.00 C ATOM 140 CG LYS A 9 -4.707 4.130 0.922 1.00 0.00 C ATOM 141 CD LYS A 9 -5.993 4.905 0.628 1.00 0.00 C ATOM 142 CE LYS A 9 -5.693 6.191 -0.145 1.00 0.00 C ATOM 143 NZ LYS A 9 -5.959 7.377 0.699 1.00 0.00 N ATOM 0 H LYS A 9 -4.144 1.030 3.737 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.220 1.744 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.511 2.139 0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.719 2.821 2.308 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.101 4.682 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.116 4.039 0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.675 4.280 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.498 5.148 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.652 6.194 -0.468 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.306 6.233 -1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.750 8.241 0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.958 7.381 0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.355 7.343 1.545 1.00 0.00 H new ATOM 153 N ILE A 10 -3.186 3.190 3.981 1.00 0.00 N ATOM 154 CA ILE A 10 -2.386 4.032 4.853 1.00 0.00 C ATOM 155 C ILE A 10 -0.959 3.485 4.917 1.00 0.00 C ATOM 156 O ILE A 10 -0.006 4.185 4.578 1.00 0.00 O ATOM 157 CB ILE A 10 -3.053 4.169 6.225 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.506 4.630 6.084 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.245 5.091 7.137 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.285 4.389 7.377 1.00 0.00 C ATOM 0 H ILE A 10 -4.041 2.829 4.403 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.322 5.043 4.451 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.071 3.186 6.696 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.532 5.690 5.832 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.983 4.095 5.263 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.740 5.171 8.105 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.244 4.681 7.274 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.173 6.080 6.683 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.314 4.725 7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.277 3.325 7.613 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.820 4.945 8.191 1.00 0.00 H new ATOM 171 N ALA A 11 -0.856 2.237 5.352 1.00 0.00 N ATOM 172 CA ALA A 11 0.438 1.587 5.463 1.00 0.00 C ATOM 173 C ALA A 11 0.807 0.961 4.117 1.00 0.00 C ATOM 174 O ALA A 11 0.811 1.640 3.092 1.00 0.00 O ATOM 175 CB ALA A 11 0.398 0.558 6.593 1.00 0.00 C ATOM 0 H ALA A 11 -1.649 1.659 5.632 1.00 0.00 H new ATOM 0 HA ALA A 11 1.212 2.313 5.712 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.369 0.071 6.676 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.162 1.058 7.532 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.366 -0.189 6.378 1.00 0.00 H new ATOM 181 N HIS A 12 1.105 -0.330 4.163 1.00 0.00 N ATOM 182 CA HIS A 12 1.474 -1.056 2.960 1.00 0.00 C ATOM 183 C HIS A 12 2.514 -0.255 2.175 1.00 0.00 C ATOM 184 O HIS A 12 2.208 0.811 1.642 1.00 0.00 O ATOM 185 CB HIS A 12 0.235 -1.394 2.129 1.00 0.00 C ATOM 186 CG HIS A 12 -0.190 -2.841 2.222 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.471 -3.768 3.006 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.219 -3.508 1.624 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.137 -4.937 2.878 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.186 -4.773 2.018 1.00 0.00 N ATOM 0 H HIS A 12 1.098 -0.891 5.015 1.00 0.00 H new ATOM 0 HA HIS A 12 1.930 -2.008 3.231 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.591 -0.762 2.453 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.432 -1.150 1.085 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.939 -3.078 0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.146 -5.857 3.367 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.836 -5.503 1.727 1.00 0.00 H new ATOM 197 N GLY A 13 3.721 -0.797 2.129 1.00 0.00 N ATOM 198 CA GLY A 13 4.808 -0.147 1.417 1.00 0.00 C ATOM 199 C GLY A 13 5.686 0.659 2.376 1.00 0.00 C ATOM 200 O GLY A 13 6.688 1.242 1.966 1.00 0.00 O ATOM 0 H GLY A 13 3.971 -1.680 2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.413 -0.897 0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.402 0.512 0.649 1.00 0.00 H new ATOM 204 N VAL A 14 5.279 0.664 3.638 1.00 0.00 N ATOM 205 CA VAL A 14 6.018 1.388 4.659 1.00 0.00 C ATOM 206 C VAL A 14 6.164 0.503 5.898 1.00 0.00 C ATOM 207 O VAL A 14 7.248 0.406 6.471 1.00 0.00 O ATOM 208 CB VAL A 14 5.329 2.723 4.955 1.00 0.00 C ATOM 209 CG1 VAL A 14 4.177 2.538 5.943 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.335 3.753 5.470 1.00 0.00 C ATOM 0 H VAL A 14 4.448 0.179 3.976 1.00 0.00 H new ATOM 0 HA VAL A 14 7.022 1.626 4.309 1.00 0.00 H new ATOM 0 HB VAL A 14 4.910 3.100 4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.705 3.501 6.136 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.443 1.852 5.521 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.561 2.129 6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.822 4.693 5.673 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.795 3.385 6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.106 3.916 4.717 1.00 0.00 H new ATOM 220 N LYS A 15 5.055 -0.119 6.278 1.00 0.00 N ATOM 221 CA LYS A 15 5.048 -0.992 7.439 1.00 0.00 C ATOM 222 C LYS A 15 5.818 -2.273 7.114 1.00 0.00 C ATOM 223 O LYS A 15 6.408 -2.889 8.000 1.00 0.00 O ATOM 224 CB LYS A 15 3.614 -1.238 7.913 1.00 0.00 C ATOM 225 CG LYS A 15 3.240 -0.283 9.048 1.00 0.00 C ATOM 226 CD LYS A 15 1.800 -0.515 9.509 1.00 0.00 C ATOM 227 CE LYS A 15 1.711 -0.546 11.036 1.00 0.00 C ATOM 228 NZ LYS A 15 0.609 0.322 11.508 1.00 0.00 N ATOM 0 H LYS A 15 4.157 -0.035 5.802 1.00 0.00 H new ATOM 0 HA LYS A 15 5.560 -0.518 8.277 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.924 -1.106 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.511 -2.269 8.252 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.921 -0.425 9.887 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.357 0.748 8.714 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.158 0.275 9.120 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.431 -1.456 9.101 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.548 -1.569 11.376 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.655 -0.213 11.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.562 0.290 12.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.781 1.300 11.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.292 -0.013 11.110 1.00 0.00 H new ATOM 238 N LYS A 16 5.785 -2.638 5.840 1.00 0.00 N ATOM 239 CA LYS A 16 6.472 -3.836 5.387 1.00 0.00 C ATOM 240 C LYS A 16 7.690 -3.434 4.553 1.00 0.00 C ATOM 241 O LYS A 16 8.735 -4.079 4.625 1.00 0.00 O ATOM 242 CB LYS A 16 5.502 -4.763 4.653 1.00 0.00 C ATOM 243 CG LYS A 16 4.166 -4.065 4.394 1.00 0.00 C ATOM 244 CD LYS A 16 3.438 -3.771 5.707 1.00 0.00 C ATOM 245 CE LYS A 16 2.139 -4.578 5.806 1.00 0.00 C ATOM 246 NZ LYS A 16 1.040 -3.726 6.314 1.00 0.00 N ATOM 0 H LYS A 16 5.294 -2.125 5.108 1.00 0.00 H new ATOM 0 HA LYS A 16 6.842 -4.409 6.237 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.941 -5.078 3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.337 -5.664 5.244 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.337 -3.135 3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.540 -4.693 3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.086 -4.014 6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.215 -2.706 5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.876 -4.977 4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.283 -5.431 6.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.166 -4.287 6.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.288 -3.366 7.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.893 -2.926 5.666 1.00 0.00 H new ATOM 256 N TYR A 17 7.516 -2.371 3.783 1.00 0.00 N ATOM 257 CA TYR A 17 8.588 -1.876 2.936 1.00 0.00 C ATOM 258 C TYR A 17 9.519 -0.946 3.717 1.00 0.00 C ATOM 259 O TYR A 17 10.656 -1.306 4.014 1.00 0.00 O ATOM 260 CB TYR A 17 7.911 -1.080 1.818 1.00 0.00 C ATOM 261 CG TYR A 17 7.522 -1.923 0.602 1.00 0.00 C ATOM 262 CD1 TYR A 17 7.599 -3.300 0.664 1.00 0.00 C ATOM 263 CD2 TYR A 17 7.094 -1.307 -0.555 1.00 0.00 C ATOM 264 CE1 TYR A 17 7.234 -4.093 -0.481 1.00 0.00 C ATOM 265 CE2 TYR A 17 6.728 -2.101 -1.701 1.00 0.00 C ATOM 266 CZ TYR A 17 6.815 -3.455 -1.607 1.00 0.00 C ATOM 267 OH TYR A 17 6.470 -4.202 -2.689 1.00 0.00 O ATOM 0 H TYR A 17 6.648 -1.838 3.728 1.00 0.00 H new ATOM 0 HA TYR A 17 9.188 -2.702 2.555 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.016 -0.602 2.217 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.582 -0.283 1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.933 -3.782 1.571 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.033 -0.230 -0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.292 -5.171 -0.447 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.392 -1.631 -2.614 1.00 0.00 H new ATOM 0 HH TYR A 17 6.122 -5.068 -2.391 1.00 0.00 H new ATOM 276 N GLY A 18 8.999 0.233 4.028 1.00 0.00 N ATOM 277 CA GLY A 18 9.768 1.218 4.769 1.00 0.00 C ATOM 278 C GLY A 18 9.451 2.636 4.287 1.00 0.00 C ATOM 279 O GLY A 18 9.249 3.539 5.097 1.00 0.00 O ATOM 0 H GLY A 18 8.055 0.528 3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.546 1.133 5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.833 1.019 4.649 1.00 0.00 H new ATOM 308 N VAL A 21 5.738 3.859 -0.966 1.00 0.00 N ATOM 309 CA VAL A 21 5.319 3.481 -2.304 1.00 0.00 C ATOM 310 C VAL A 21 4.603 2.131 -2.248 1.00 0.00 C ATOM 311 O VAL A 21 4.320 1.619 -1.166 1.00 0.00 O ATOM 312 CB VAL A 21 6.524 3.479 -3.249 1.00 0.00 C ATOM 313 CG1 VAL A 21 7.569 4.506 -2.806 1.00 0.00 C ATOM 314 CG2 VAL A 21 7.139 2.081 -3.351 1.00 0.00 C ATOM 0 HA VAL A 21 4.611 4.208 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 21 6.173 3.764 -4.241 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.414 4.485 -3.494 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.125 5.501 -2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.913 4.264 -1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.993 2.108 -4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.468 1.756 -2.364 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.394 1.383 -3.733 1.00 0.00 H new ATOM 324 N LEU A 22 4.329 1.591 -3.428 1.00 0.00 N ATOM 325 CA LEU A 22 3.651 0.310 -3.526 1.00 0.00 C ATOM 326 C LEU A 22 2.162 0.546 -3.790 1.00 0.00 C ATOM 327 O LEU A 22 1.703 0.425 -4.925 1.00 0.00 O ATOM 328 CB LEU A 22 3.929 -0.540 -2.285 1.00 0.00 C ATOM 329 CG LEU A 22 3.788 -2.053 -2.463 1.00 0.00 C ATOM 330 CD1 LEU A 22 3.912 -2.776 -1.120 1.00 0.00 C ATOM 331 CD2 LEU A 22 2.485 -2.402 -3.184 1.00 0.00 C ATOM 0 H LEU A 22 4.565 2.018 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 22 4.038 -0.263 -4.369 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.942 -0.327 -1.943 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.251 -0.223 -1.492 1.00 0.00 H new ATOM 0 HG LEU A 22 4.607 -2.401 -3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.808 -3.850 -1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.887 -2.565 -0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.129 -2.429 -0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.410 -3.484 -3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.638 -2.039 -2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.477 -1.933 -4.168 1.00 0.00 H new ATOM 342 N ARG A 23 1.451 0.875 -2.723 1.00 0.00 N ATOM 343 CA ARG A 23 0.022 1.129 -2.824 1.00 0.00 C ATOM 344 C ARG A 23 -0.229 2.549 -3.335 1.00 0.00 C ATOM 345 O ARG A 23 -1.365 3.023 -3.328 1.00 0.00 O ATOM 346 CB ARG A 23 -0.667 0.949 -1.471 1.00 0.00 C ATOM 347 CG ARG A 23 -0.796 -0.532 -1.113 1.00 0.00 C ATOM 348 CD ARG A 23 -1.430 -1.320 -2.261 1.00 0.00 C ATOM 349 NE ARG A 23 -2.504 -0.521 -2.891 1.00 0.00 N ATOM 350 CZ ARG A 23 -2.943 -0.706 -4.143 1.00 0.00 C ATOM 351 NH1 ARG A 23 -2.403 -1.666 -4.907 1.00 0.00 N ATOM 352 NH2 ARG A 23 -3.923 0.066 -4.632 1.00 0.00 N ATOM 0 H ARG A 23 1.836 0.972 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.395 0.408 -3.527 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.098 1.465 -0.698 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.656 1.407 -1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.188 -0.942 -0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.402 -0.641 -0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.671 -1.573 -3.002 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.836 -2.260 -1.887 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.938 0.217 -2.337 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.658 -2.255 -4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.737 -1.807 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.336 0.796 -4.051 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.256 -0.076 -5.585 1.00 0.00 H new ATOM 363 N ILE A 24 0.848 3.190 -3.763 1.00 0.00 N ATOM 364 CA ILE A 24 0.758 4.547 -4.276 1.00 0.00 C ATOM 365 C ILE A 24 1.504 4.634 -5.609 1.00 0.00 C ATOM 366 O ILE A 24 1.005 5.227 -6.564 1.00 0.00 O ATOM 367 CB ILE A 24 1.250 5.548 -3.229 1.00 0.00 C ATOM 368 CG1 ILE A 24 2.461 4.998 -2.471 1.00 0.00 C ATOM 369 CG2 ILE A 24 0.116 5.954 -2.283 1.00 0.00 C ATOM 370 CD1 ILE A 24 3.380 6.132 -2.014 1.00 0.00 C ATOM 0 H ILE A 24 1.788 2.795 -3.765 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.281 4.812 -4.474 1.00 0.00 H new ATOM 0 HB ILE A 24 1.577 6.451 -3.746 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.125 4.426 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.015 4.311 -3.111 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.492 6.666 -1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.689 6.415 -2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.264 5.070 -1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.233 5.716 -1.478 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.733 6.687 -2.883 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.830 6.803 -1.355 1.00 0.00 H new ATOM 381 N ILE A 25 2.686 4.037 -5.630 1.00 0.00 N ATOM 382 CA ILE A 25 3.505 4.041 -6.829 1.00 0.00 C ATOM 383 C ILE A 25 3.557 2.627 -7.411 1.00 0.00 C ATOM 384 O ILE A 25 3.793 2.449 -8.605 1.00 0.00 O ATOM 385 CB ILE A 25 4.883 4.636 -6.536 1.00 0.00 C ATOM 386 CG1 ILE A 25 4.872 5.426 -5.226 1.00 0.00 C ATOM 387 CG2 ILE A 25 5.378 5.481 -7.710 1.00 0.00 C ATOM 388 CD1 ILE A 25 6.232 6.079 -4.967 1.00 0.00 C ATOM 0 H ILE A 25 3.096 3.547 -4.835 1.00 0.00 H new ATOM 0 HA ILE A 25 3.062 4.684 -7.590 1.00 0.00 H new ATOM 0 HB ILE A 25 5.589 3.815 -6.411 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.098 6.193 -5.266 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.620 4.762 -4.399 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.360 5.892 -7.474 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.450 4.858 -8.602 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.678 6.296 -7.892 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.196 6.634 -4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.000 5.308 -4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.470 6.761 -5.784 1.00 0.00 H new ATOM 399 N ARG A 26 3.331 1.655 -6.539 1.00 0.00 N ATOM 400 CA ARG A 26 3.350 0.261 -6.950 1.00 0.00 C ATOM 401 C ARG A 26 4.551 -0.009 -7.856 1.00 0.00 C ATOM 402 O ARG A 26 4.588 -1.014 -8.565 1.00 0.00 O ATOM 403 CB ARG A 26 2.065 -0.110 -7.695 1.00 0.00 C ATOM 404 CG ARG A 26 0.947 0.889 -7.391 1.00 0.00 C ATOM 405 CD ARG A 26 -0.275 0.180 -6.803 1.00 0.00 C ATOM 406 NE ARG A 26 -1.506 0.657 -7.471 1.00 0.00 N ATOM 407 CZ ARG A 26 -1.961 0.183 -8.639 1.00 0.00 C ATOM 408 NH1 ARG A 26 -1.287 -0.786 -9.276 1.00 0.00 N ATOM 409 NH2 ARG A 26 -3.087 0.677 -9.171 1.00 0.00 N ATOM 0 H ARG A 26 3.134 1.805 -5.550 1.00 0.00 H new ATOM 0 HA ARG A 26 3.425 -0.349 -6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.256 -0.132 -8.768 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.750 -1.113 -7.407 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.308 1.642 -6.690 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.664 1.413 -8.304 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.177 -0.898 -6.930 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.336 0.370 -5.731 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.043 1.394 -7.013 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.429 -1.161 -8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.632 -1.148 -10.165 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.599 1.415 -8.687 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.432 0.315 -10.060 1.00 0.00 H new ATOM 420 N ILE A 27 5.510 0.905 -7.804 1.00 0.00 N ATOM 421 CA ILE A 27 6.711 0.779 -8.612 1.00 0.00 C ATOM 422 C ILE A 27 7.933 0.719 -7.694 1.00 0.00 C ATOM 423 O ILE A 27 8.756 -0.188 -7.806 1.00 0.00 O ATOM 424 CB ILE A 27 6.777 1.897 -9.654 1.00 0.00 C ATOM 425 CG1 ILE A 27 5.498 1.942 -10.492 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.029 1.764 -10.523 1.00 0.00 C ATOM 427 CD1 ILE A 27 4.902 3.352 -10.506 1.00 0.00 C ATOM 0 H ILE A 27 5.479 1.736 -7.214 1.00 0.00 H new ATOM 0 HA ILE A 27 6.692 -0.151 -9.180 1.00 0.00 H new ATOM 0 HB ILE A 27 6.850 2.849 -9.129 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.716 1.625 -11.512 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.769 1.239 -10.088 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.051 2.571 -11.255 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.917 1.821 -9.893 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.012 0.805 -11.041 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.994 3.357 -11.108 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.663 3.656 -9.487 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.624 4.048 -10.933 1.00 0.00 H new ATOM 438 N ALA A 28 8.014 1.699 -6.804 1.00 0.00 N ATOM 439 CA ALA A 28 9.122 1.770 -5.868 1.00 0.00 C ATOM 440 C ALA A 28 10.429 1.953 -6.642 1.00 0.00 C ATOM 441 O ALA A 28 11.468 1.427 -6.246 1.00 0.00 O ATOM 442 CB ALA A 28 9.132 0.513 -4.993 1.00 0.00 C ATOM 0 H ALA A 28 7.330 2.450 -6.712 1.00 0.00 H new ATOM 0 HA ALA A 28 9.010 2.628 -5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.963 0.566 -4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.194 0.446 -4.441 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.245 -0.369 -5.624 1.00 0.00 H new ATOM 448 N GLY A 29 10.334 2.698 -7.733 1.00 0.00 N ATOM 449 CA GLY A 29 11.495 2.956 -8.567 1.00 0.00 C ATOM 450 C GLY A 29 12.456 1.767 -8.550 1.00 0.00 C ATOM 451 O GLY A 29 13.459 1.764 -9.263 1.00 0.00 O ATOM 0 H GLY A 29 9.470 3.132 -8.059 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.176 3.156 -9.590 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.010 3.850 -8.214 1.00 0.00 H new