USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.2! C(o=-11!,f=-19!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 1.08 (180deg=1.02) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -10.624 4.021 5.507 1.00 0.00 N ATOM 69 CA ARG A 5 -10.647 4.921 4.368 1.00 0.00 C ATOM 70 C ARG A 5 -9.501 5.931 4.465 1.00 0.00 C ATOM 71 O ARG A 5 -8.957 6.359 3.448 1.00 0.00 O ATOM 72 CB ARG A 5 -11.976 5.676 4.289 1.00 0.00 C ATOM 73 CG ARG A 5 -12.732 5.325 3.007 1.00 0.00 C ATOM 74 CD ARG A 5 -13.287 6.582 2.335 1.00 0.00 C ATOM 75 NE ARG A 5 -14.436 6.231 1.472 1.00 0.00 N ATOM 76 CZ ARG A 5 -15.271 7.126 0.930 1.00 0.00 C ATOM 77 NH1 ARG A 5 -15.091 8.434 1.160 1.00 0.00 N ATOM 78 NH2 ARG A 5 -16.289 6.715 0.160 1.00 0.00 N ATOM 0 HA ARG A 5 -10.530 4.318 3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.590 5.430 5.156 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.791 6.750 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.066 4.805 2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.549 4.641 3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.597 7.302 3.092 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.508 7.060 1.741 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.603 5.244 1.277 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.318 8.747 1.748 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.727 9.117 0.747 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.428 5.719 -0.013 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.925 7.398 -0.252 1.00 0.00 H new ATOM 89 N LEU A 6 -9.168 6.283 5.699 1.00 0.00 N ATOM 90 CA LEU A 6 -8.097 7.233 5.943 1.00 0.00 C ATOM 91 C LEU A 6 -6.768 6.622 5.494 1.00 0.00 C ATOM 92 O LEU A 6 -5.853 7.342 5.091 1.00 0.00 O ATOM 93 CB LEU A 6 -8.102 7.685 7.405 1.00 0.00 C ATOM 94 CG LEU A 6 -9.282 8.561 7.831 1.00 0.00 C ATOM 95 CD1 LEU A 6 -9.538 8.444 9.334 1.00 0.00 C ATOM 96 CD2 LEU A 6 -9.070 10.014 7.396 1.00 0.00 C ATOM 0 H LEU A 6 -9.622 5.927 6.540 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.249 8.137 5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.085 6.798 8.039 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.180 8.233 7.599 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.177 8.200 7.324 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.382 9.077 9.610 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.764 7.408 9.585 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.651 8.764 9.880 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.922 10.616 7.711 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.162 10.403 7.856 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.975 10.059 6.311 1.00 0.00 H new ATOM 107 N GLY A 7 -6.701 5.302 5.579 1.00 0.00 N ATOM 108 CA GLY A 7 -5.499 4.586 5.187 1.00 0.00 C ATOM 109 C GLY A 7 -5.587 3.109 5.577 1.00 0.00 C ATOM 110 O GLY A 7 -4.602 2.520 6.018 1.00 0.00 O ATOM 0 H GLY A 7 -7.460 4.709 5.914 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.355 4.673 4.110 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.630 5.040 5.663 1.00 0.00 H new ATOM 114 N ARG A 8 -6.777 2.556 5.402 1.00 0.00 N ATOM 115 CA ARG A 8 -7.008 1.158 5.731 1.00 0.00 C ATOM 116 C ARG A 8 -8.003 0.539 4.748 1.00 0.00 C ATOM 117 O ARG A 8 -8.574 -0.515 5.020 1.00 0.00 O ATOM 118 CB ARG A 8 -7.547 1.008 7.155 1.00 0.00 C ATOM 119 CG ARG A 8 -6.868 -0.154 7.880 1.00 0.00 C ATOM 120 CD ARG A 8 -6.876 0.063 9.394 1.00 0.00 C ATOM 121 NE ARG A 8 -7.527 -1.083 10.067 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.887 -1.090 11.358 1.00 0.00 C ATOM 123 NH1 ARG A 8 -7.657 -0.015 12.123 1.00 0.00 N ATOM 124 NH2 ARG A 8 -8.473 -2.174 11.883 1.00 0.00 N ATOM 0 H ARG A 8 -7.592 3.049 5.037 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.052 0.639 5.661 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.383 1.932 7.709 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.624 0.842 7.124 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.380 -1.086 7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.841 -0.255 7.529 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.855 0.177 9.759 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.405 0.985 9.635 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.713 -1.920 9.514 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.208 0.809 11.723 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.931 -0.020 13.106 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.645 -2.993 11.300 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.747 -2.180 12.865 1.00 0.00 H new ATOM 135 N LYS A 9 -8.181 1.221 3.627 1.00 0.00 N ATOM 136 CA LYS A 9 -9.099 0.751 2.602 1.00 0.00 C ATOM 137 C LYS A 9 -8.532 1.091 1.222 1.00 0.00 C ATOM 138 O LYS A 9 -8.163 0.199 0.461 1.00 0.00 O ATOM 139 CB LYS A 9 -10.503 1.306 2.845 1.00 0.00 C ATOM 140 CG LYS A 9 -11.485 0.793 1.791 1.00 0.00 C ATOM 141 CD LYS A 9 -12.019 1.941 0.931 1.00 0.00 C ATOM 142 CE LYS A 9 -12.143 1.518 -0.533 1.00 0.00 C ATOM 143 NZ LYS A 9 -13.424 1.993 -1.102 1.00 0.00 N ATOM 0 H LYS A 9 -7.705 2.096 3.405 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.199 -0.333 2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.846 1.016 3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.476 2.395 2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.991 0.058 1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.316 0.284 2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.992 2.258 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.352 2.800 1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.310 1.924 -1.107 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.084 0.432 -0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.493 1.698 -2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.215 1.585 -0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.465 3.031 -1.045 1.00 0.00 H new ATOM 153 N ILE A 10 -8.481 2.385 0.941 1.00 0.00 N ATOM 154 CA ILE A 10 -7.966 2.855 -0.334 1.00 0.00 C ATOM 155 C ILE A 10 -6.556 2.304 -0.543 1.00 0.00 C ATOM 156 O ILE A 10 -6.302 1.590 -1.513 1.00 0.00 O ATOM 157 CB ILE A 10 -8.049 4.380 -0.415 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.462 4.870 -0.095 1.00 0.00 C ATOM 159 CG2 ILE A 10 -7.563 4.884 -1.776 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.467 6.370 0.215 1.00 0.00 C ATOM 0 H ILE A 10 -8.788 3.123 1.575 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.579 2.482 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.384 4.799 0.340 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.121 4.668 -0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.858 4.318 0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.632 5.971 -1.807 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.527 4.582 -1.927 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.183 4.458 -2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.484 6.692 0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.827 6.566 1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.094 6.921 -0.648 1.00 0.00 H new ATOM 171 N ALA A 11 -5.674 2.655 0.382 1.00 0.00 N ATOM 172 CA ALA A 11 -4.295 2.204 0.310 1.00 0.00 C ATOM 173 C ALA A 11 -4.126 0.953 1.175 1.00 0.00 C ATOM 174 O ALA A 11 -5.094 0.455 1.748 1.00 0.00 O ATOM 175 CB ALA A 11 -3.363 3.338 0.741 1.00 0.00 C ATOM 0 H ALA A 11 -5.888 3.246 1.185 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.033 1.937 -0.714 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.328 2.999 0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.500 4.193 0.079 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.596 3.631 1.765 1.00 0.00 H new ATOM 181 N HIS A 12 -2.891 0.479 1.239 1.00 0.00 N ATOM 182 CA HIS A 12 -2.583 -0.706 2.022 1.00 0.00 C ATOM 183 C HIS A 12 -1.086 -1.009 1.928 1.00 0.00 C ATOM 184 O HIS A 12 -0.389 -1.028 2.941 1.00 0.00 O ATOM 185 CB HIS A 12 -3.456 -1.886 1.589 1.00 0.00 C ATOM 186 CG HIS A 12 -2.852 -2.722 0.486 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.786 -2.292 -0.285 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.177 -3.967 0.032 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.491 -3.243 -1.159 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.355 -4.279 -0.962 1.00 0.00 N ATOM 0 H HIS A 12 -2.091 0.894 0.761 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.816 -0.523 3.071 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.643 -2.523 2.453 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.423 -1.507 1.257 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.969 -4.593 0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.704 -3.204 -1.898 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.368 -5.151 -1.492 1.00 0.00 H new ATOM 197 N GLY A 13 -0.637 -1.238 0.703 1.00 0.00 N ATOM 198 CA GLY A 13 0.765 -1.539 0.465 1.00 0.00 C ATOM 199 C GLY A 13 1.639 -0.310 0.714 1.00 0.00 C ATOM 200 O GLY A 13 2.858 -0.424 0.832 1.00 0.00 O ATOM 0 H GLY A 13 -1.218 -1.221 -0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.082 -2.353 1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.898 -1.882 -0.561 1.00 0.00 H new ATOM 204 N VAL A 14 0.983 0.839 0.786 1.00 0.00 N ATOM 205 CA VAL A 14 1.687 2.090 1.019 1.00 0.00 C ATOM 206 C VAL A 14 2.388 2.029 2.378 1.00 0.00 C ATOM 207 O VAL A 14 3.465 2.598 2.551 1.00 0.00 O ATOM 208 CB VAL A 14 0.716 3.266 0.899 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.356 3.204 1.989 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.466 4.600 0.942 1.00 0.00 C ATOM 0 H VAL A 14 -0.028 0.931 0.687 1.00 0.00 H new ATOM 0 HA VAL A 14 2.457 2.243 0.263 1.00 0.00 H new ATOM 0 HB VAL A 14 0.216 3.193 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.034 4.051 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.918 2.275 1.894 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.119 3.242 2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.754 5.421 0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.004 4.685 1.886 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.175 4.646 0.115 1.00 0.00 H new ATOM 220 N LYS A 15 1.750 1.332 3.308 1.00 0.00 N ATOM 221 CA LYS A 15 2.299 1.189 4.645 1.00 0.00 C ATOM 222 C LYS A 15 3.633 0.443 4.568 1.00 0.00 C ATOM 223 O LYS A 15 4.471 0.570 5.458 1.00 0.00 O ATOM 224 CB LYS A 15 1.280 0.533 5.577 1.00 0.00 C ATOM 225 CG LYS A 15 1.766 0.558 7.027 1.00 0.00 C ATOM 226 CD LYS A 15 0.851 -0.278 7.925 1.00 0.00 C ATOM 227 CE LYS A 15 -0.442 0.475 8.243 1.00 0.00 C ATOM 228 NZ LYS A 15 -1.421 -0.426 8.890 1.00 0.00 N ATOM 0 H LYS A 15 0.858 0.860 3.161 1.00 0.00 H new ATOM 0 HA LYS A 15 2.506 2.168 5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.325 1.053 5.501 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.108 -0.497 5.265 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.784 0.173 7.080 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.795 1.586 7.387 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.615 -1.221 7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.370 -0.524 8.851 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.227 1.319 8.899 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.866 0.884 7.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.293 0.101 9.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.640 -1.217 8.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.020 -0.796 9.775 1.00 0.00 H new ATOM 238 N LYS A 16 3.787 -0.319 3.494 1.00 0.00 N ATOM 239 CA LYS A 16 5.002 -1.087 3.290 1.00 0.00 C ATOM 240 C LYS A 16 5.824 -0.443 2.171 1.00 0.00 C ATOM 241 O LYS A 16 7.049 -0.367 2.260 1.00 0.00 O ATOM 242 CB LYS A 16 4.671 -2.559 3.040 1.00 0.00 C ATOM 243 CG LYS A 16 3.206 -2.730 2.631 1.00 0.00 C ATOM 244 CD LYS A 16 2.269 -2.340 3.779 1.00 0.00 C ATOM 245 CE LYS A 16 1.340 -3.498 4.145 1.00 0.00 C ATOM 246 NZ LYS A 16 0.009 -2.989 4.544 1.00 0.00 N ATOM 0 H LYS A 16 3.090 -0.420 2.757 1.00 0.00 H new ATOM 0 HA LYS A 16 5.618 -1.072 4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.319 -2.953 2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.871 -3.139 3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.994 -2.113 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.023 -3.765 2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.856 -2.051 4.650 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.677 -1.471 3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.238 -4.173 3.295 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.774 -4.076 4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.639 -3.789 4.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.095 -2.447 5.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.366 -2.373 3.795 1.00 0.00 H new ATOM 256 N TYR A 17 5.117 0.006 1.143 1.00 0.00 N ATOM 257 CA TYR A 17 5.765 0.641 0.009 1.00 0.00 C ATOM 258 C TYR A 17 6.048 2.117 0.294 1.00 0.00 C ATOM 259 O TYR A 17 7.148 2.602 0.039 1.00 0.00 O ATOM 260 CB TYR A 17 4.777 0.539 -1.154 1.00 0.00 C ATOM 261 CG TYR A 17 4.912 -0.746 -1.975 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.189 -1.943 -1.344 1.00 0.00 C ATOM 263 CD2 TYR A 17 4.758 -0.708 -3.346 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.315 -3.150 -2.118 1.00 0.00 C ATOM 265 CE2 TYR A 17 4.886 -1.916 -4.119 1.00 0.00 C ATOM 266 CZ TYR A 17 5.157 -3.078 -3.467 1.00 0.00 C ATOM 267 OH TYR A 17 5.278 -4.219 -4.196 1.00 0.00 O ATOM 0 H TYR A 17 4.101 -0.058 1.073 1.00 0.00 H new ATOM 0 HA TYR A 17 6.717 0.157 -0.208 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.762 0.602 -0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.918 1.396 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.311 -1.973 -0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.541 0.228 -3.839 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.530 -4.093 -1.638 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.769 -1.899 -5.193 1.00 0.00 H new ATOM 0 HH TYR A 17 5.139 -4.017 -5.145 1.00 0.00 H new ATOM 276 N GLY A 18 5.034 2.789 0.821 1.00 0.00 N ATOM 277 CA GLY A 18 5.159 4.200 1.143 1.00 0.00 C ATOM 278 C GLY A 18 6.489 4.486 1.845 1.00 0.00 C ATOM 279 O GLY A 18 7.190 5.433 1.492 1.00 0.00 O ATOM 0 H GLY A 18 4.123 2.382 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.090 4.792 0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.332 4.505 1.784 1.00 0.00 H new ATOM 308 N VAL A 21 10.427 3.878 0.098 1.00 0.00 N ATOM 309 CA VAL A 21 10.606 4.802 -1.009 1.00 0.00 C ATOM 310 C VAL A 21 11.770 4.327 -1.880 1.00 0.00 C ATOM 311 O VAL A 21 12.182 3.172 -1.798 1.00 0.00 O ATOM 312 CB VAL A 21 10.796 6.224 -0.478 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.016 6.431 0.822 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.280 6.543 -0.285 1.00 0.00 C ATOM 0 HA VAL A 21 9.717 4.822 -1.639 1.00 0.00 H new ATOM 0 HB VAL A 21 10.399 6.916 -1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.168 7.450 1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.954 6.265 0.640 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.370 5.726 1.575 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.387 7.560 0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.713 5.843 0.429 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.798 6.454 -1.240 1.00 0.00 H new ATOM 324 N LEU A 22 12.269 5.246 -2.696 1.00 0.00 N ATOM 325 CA LEU A 22 13.380 4.936 -3.582 1.00 0.00 C ATOM 326 C LEU A 22 12.836 4.591 -4.970 1.00 0.00 C ATOM 327 O LEU A 22 12.804 5.443 -5.858 1.00 0.00 O ATOM 328 CB LEU A 22 14.259 3.841 -2.976 1.00 0.00 C ATOM 329 CG LEU A 22 15.718 3.823 -3.434 1.00 0.00 C ATOM 330 CD1 LEU A 22 15.838 3.299 -4.866 1.00 0.00 C ATOM 331 CD2 LEU A 22 16.360 5.203 -3.272 1.00 0.00 C ATOM 0 H LEU A 22 11.925 6.204 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 22 14.029 5.804 -3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 22 14.241 3.947 -1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.813 2.874 -3.210 1.00 0.00 H new ATOM 0 HG LEU A 22 16.269 3.134 -2.793 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.886 3.297 -5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.444 2.284 -4.916 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.270 3.942 -5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 22 17.397 5.163 -3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.814 5.931 -3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 22 16.326 5.499 -2.224 1.00 0.00 H new ATOM 342 N ARG A 23 12.424 3.341 -5.116 1.00 0.00 N ATOM 343 CA ARG A 23 11.884 2.874 -6.382 1.00 0.00 C ATOM 344 C ARG A 23 10.397 3.219 -6.484 1.00 0.00 C ATOM 345 O ARG A 23 9.640 2.521 -7.158 1.00 0.00 O ATOM 346 CB ARG A 23 12.060 1.359 -6.530 1.00 0.00 C ATOM 347 CG ARG A 23 13.528 0.960 -6.364 1.00 0.00 C ATOM 348 CD ARG A 23 14.086 0.373 -7.660 1.00 0.00 C ATOM 349 NE ARG A 23 15.402 0.978 -7.964 1.00 0.00 N ATOM 350 CZ ARG A 23 16.033 0.852 -9.139 1.00 0.00 C ATOM 351 NH1 ARG A 23 15.473 0.141 -10.128 1.00 0.00 N ATOM 352 NH2 ARG A 23 17.224 1.436 -9.326 1.00 0.00 N ATOM 0 H ARG A 23 12.453 2.637 -4.379 1.00 0.00 H new ATOM 0 HA ARG A 23 12.432 3.373 -7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.453 0.844 -5.786 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.701 1.041 -7.509 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.115 1.831 -6.073 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.621 0.230 -5.560 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.187 -0.708 -7.565 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.393 0.558 -8.481 1.00 0.00 H new ATOM 0 HE ARG A 23 15.857 1.525 -7.233 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.566 -0.304 -9.986 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.954 0.045 -11.023 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.651 1.977 -8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.704 1.340 -10.221 1.00 0.00 H new ATOM 363 N ILE A 24 10.024 4.296 -5.808 1.00 0.00 N ATOM 364 CA ILE A 24 8.642 4.743 -5.816 1.00 0.00 C ATOM 365 C ILE A 24 8.599 6.261 -5.629 1.00 0.00 C ATOM 366 O ILE A 24 7.867 6.955 -6.333 1.00 0.00 O ATOM 367 CB ILE A 24 7.823 3.973 -4.776 1.00 0.00 C ATOM 368 CG1 ILE A 24 8.628 3.766 -3.491 1.00 0.00 C ATOM 369 CG2 ILE A 24 7.311 2.652 -5.351 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.706 3.440 -2.315 1.00 0.00 C ATOM 0 H ILE A 24 10.655 4.872 -5.251 1.00 0.00 H new ATOM 0 HA ILE A 24 8.178 4.526 -6.778 1.00 0.00 H new ATOM 0 HB ILE A 24 6.949 4.571 -4.517 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.344 2.956 -3.632 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.203 4.665 -3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.733 2.125 -4.592 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.678 2.852 -6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.157 2.036 -5.656 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.302 3.297 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.007 4.262 -2.162 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.150 2.527 -2.530 1.00 0.00 H new ATOM 381 N ILE A 25 9.395 6.731 -4.680 1.00 0.00 N ATOM 382 CA ILE A 25 9.458 8.153 -4.393 1.00 0.00 C ATOM 383 C ILE A 25 10.843 8.685 -4.772 1.00 0.00 C ATOM 384 O ILE A 25 10.995 9.868 -5.075 1.00 0.00 O ATOM 385 CB ILE A 25 9.075 8.423 -2.937 1.00 0.00 C ATOM 386 CG1 ILE A 25 8.355 7.220 -2.328 1.00 0.00 C ATOM 387 CG2 ILE A 25 8.247 9.706 -2.817 1.00 0.00 C ATOM 388 CD1 ILE A 25 7.834 7.544 -0.926 1.00 0.00 C ATOM 0 H ILE A 25 10.002 6.152 -4.100 1.00 0.00 H new ATOM 0 HA ILE A 25 8.730 8.696 -4.997 1.00 0.00 H new ATOM 0 HB ILE A 25 9.991 8.574 -2.365 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.524 6.926 -2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.036 6.370 -2.279 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.988 9.875 -1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.828 10.550 -3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.335 9.607 -3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.326 6.671 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.670 7.814 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.134 8.378 -0.982 1.00 0.00 H new ATOM 399 N ARG A 26 11.814 7.787 -4.746 1.00 0.00 N ATOM 400 CA ARG A 26 13.180 8.149 -5.083 1.00 0.00 C ATOM 401 C ARG A 26 13.555 9.478 -4.422 1.00 0.00 C ATOM 402 O ARG A 26 14.521 10.125 -4.824 1.00 0.00 O ATOM 403 CB ARG A 26 13.359 8.272 -6.597 1.00 0.00 C ATOM 404 CG ARG A 26 12.256 7.518 -7.343 1.00 0.00 C ATOM 405 CD ARG A 26 12.848 6.442 -8.255 1.00 0.00 C ATOM 406 NE ARG A 26 12.665 6.826 -9.674 1.00 0.00 N ATOM 407 CZ ARG A 26 13.505 7.621 -10.350 1.00 0.00 C ATOM 408 NH1 ARG A 26 14.588 8.125 -9.743 1.00 0.00 N ATOM 409 NH2 ARG A 26 13.260 7.916 -11.634 1.00 0.00 N ATOM 0 H ARG A 26 11.683 6.807 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 26 13.834 7.358 -4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 26 13.344 9.323 -6.884 1.00 0.00 H new ATOM 0 HB3 ARG A 26 14.333 7.877 -6.885 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.576 7.058 -6.626 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.668 8.219 -7.936 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.908 6.313 -8.038 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.364 5.484 -8.063 1.00 0.00 H new ATOM 0 HE ARG A 26 11.849 6.463 -10.167 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.774 7.903 -8.765 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.227 8.730 -10.259 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.434 7.535 -12.096 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.899 8.521 -12.149 1.00 0.00 H new ATOM 420 N ILE A 27 12.770 9.846 -3.420 1.00 0.00 N ATOM 421 CA ILE A 27 13.007 11.085 -2.700 1.00 0.00 C ATOM 422 C ILE A 27 13.263 10.772 -1.225 1.00 0.00 C ATOM 423 O ILE A 27 14.260 11.216 -0.655 1.00 0.00 O ATOM 424 CB ILE A 27 11.855 12.067 -2.929 1.00 0.00 C ATOM 425 CG1 ILE A 27 11.618 12.293 -4.424 1.00 0.00 C ATOM 426 CG2 ILE A 27 12.098 13.380 -2.182 1.00 0.00 C ATOM 427 CD1 ILE A 27 10.147 12.070 -4.785 1.00 0.00 C ATOM 0 H ILE A 27 11.969 9.307 -3.090 1.00 0.00 H new ATOM 0 HA ILE A 27 13.900 11.582 -3.081 1.00 0.00 H new ATOM 0 HB ILE A 27 10.944 11.628 -2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.913 13.307 -4.694 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.245 11.614 -5.002 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.265 14.060 -2.361 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.180 13.181 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.022 13.836 -2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.005 12.237 -5.853 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.862 11.048 -4.536 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.525 12.767 -4.223 1.00 0.00 H new ATOM 438 N ALA A 28 12.347 10.009 -0.646 1.00 0.00 N ATOM 439 CA ALA A 28 12.460 9.632 0.752 1.00 0.00 C ATOM 440 C ALA A 28 12.243 10.866 1.628 1.00 0.00 C ATOM 441 O ALA A 28 12.926 11.047 2.635 1.00 0.00 O ATOM 442 CB ALA A 28 13.823 8.979 0.995 1.00 0.00 C ATOM 0 H ALA A 28 11.522 9.642 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 28 11.695 8.902 1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.909 8.696 2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.917 8.091 0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.615 9.685 0.744 1.00 0.00 H new ATOM 448 N GLY A 29 11.286 11.685 1.214 1.00 0.00 N ATOM 449 CA GLY A 29 10.969 12.897 1.950 1.00 0.00 C ATOM 450 C GLY A 29 9.840 12.651 2.954 1.00 0.00 C ATOM 451 O GLY A 29 8.666 12.778 2.614 1.00 0.00 O ATOM 0 H GLY A 29 10.721 11.533 0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.857 13.250 2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.676 13.683 1.254 1.00 0.00 H new