USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 180 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+ 163:sc= -0.0746 (180deg=-0.561) USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -3.41! (180deg=-3.77!) USER MOD Single : A 15 GLN :FLIP amide:sc= -2.47! F(o=-3.3,f=-2.5!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N VAL A 6 11.278 -1.151 -0.663 1.00 1.55 N ATOM 94 CA VAL A 6 11.478 0.258 -1.004 1.00 1.78 C ATOM 95 C VAL A 6 10.544 0.692 -2.142 1.00 1.59 C ATOM 96 O VAL A 6 10.888 1.538 -2.968 1.00 2.17 O ATOM 97 CB VAL A 6 12.947 0.534 -1.395 1.00 2.51 C ATOM 98 CG1 VAL A 6 13.309 -0.202 -2.674 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.208 2.030 -1.528 1.00 3.03 C ATOM 0 HA VAL A 6 11.238 0.843 -0.116 1.00 1.78 H new ATOM 0 HB VAL A 6 13.587 0.158 -0.596 1.00 2.51 H new ATOM 0 HG11 VAL A 6 14.347 0.006 -2.932 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.179 -1.274 -2.526 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.660 0.134 -3.483 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.250 2.195 -1.804 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.559 2.446 -2.298 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.003 2.521 -0.577 1.00 3.03 H new ATOM 109 N ALA A 7 9.353 0.111 -2.160 1.00 1.19 N ATOM 110 CA ALA A 7 8.345 0.416 -3.165 1.00 1.43 C ATOM 111 C ALA A 7 6.989 -0.049 -2.664 1.00 1.25 C ATOM 112 O ALA A 7 6.041 0.730 -2.562 1.00 1.76 O ATOM 113 CB ALA A 7 8.686 -0.256 -4.488 1.00 1.84 C ATOM 0 H ALA A 7 9.058 -0.587 -1.477 1.00 1.19 H new ATOM 0 HA ALA A 7 8.319 1.492 -3.335 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.921 -0.016 -5.226 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.654 0.102 -4.839 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.728 -1.336 -4.347 1.00 1.84 H new ATOM 119 N ASP A 8 6.920 -1.321 -2.310 1.00 0.98 N ATOM 120 CA ASP A 8 5.701 -1.905 -1.776 1.00 1.22 C ATOM 121 C ASP A 8 5.187 -1.035 -0.642 1.00 1.07 C ATOM 122 O ASP A 8 3.999 -0.716 -0.568 1.00 1.30 O ATOM 123 CB ASP A 8 5.972 -3.325 -1.276 1.00 1.48 C ATOM 124 CG ASP A 8 4.744 -3.974 -0.672 1.00 2.15 C ATOM 125 OD1 ASP A 8 4.760 -4.263 0.544 1.00 2.64 O ATOM 126 OD2 ASP A 8 3.765 -4.194 -1.415 1.00 2.85 O ATOM 0 H ASP A 8 7.700 -1.974 -2.384 1.00 0.98 H new ATOM 0 HA ASP A 8 4.947 -1.957 -2.562 1.00 1.22 H new ATOM 0 HB2 ASP A 8 6.331 -3.936 -2.105 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.768 -3.298 -0.532 1.00 1.48 H new ATOM 131 N LYS A 9 6.100 -0.620 0.230 1.00 0.92 N ATOM 132 CA LYS A 9 5.730 0.239 1.342 1.00 1.12 C ATOM 133 C LYS A 9 5.079 1.510 0.806 1.00 1.02 C ATOM 134 O LYS A 9 4.109 2.013 1.375 1.00 1.60 O ATOM 135 CB LYS A 9 6.950 0.584 2.198 1.00 1.40 C ATOM 136 CG LYS A 9 6.589 1.254 3.518 1.00 2.18 C ATOM 137 CD LYS A 9 7.813 1.476 4.396 1.00 2.82 C ATOM 138 CE LYS A 9 8.704 2.584 3.858 1.00 3.48 C ATOM 139 NZ LYS A 9 8.008 3.900 3.854 1.00 4.01 N ATOM 0 H LYS A 9 7.090 -0.863 0.187 1.00 0.92 H new ATOM 0 HA LYS A 9 5.019 -0.292 1.975 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.511 -0.328 2.403 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.608 1.243 1.632 1.00 1.40 H new ATOM 0 HG2 LYS A 9 6.107 2.211 3.319 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.866 0.637 4.052 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.493 1.726 5.408 1.00 2.82 H new ATOM 0 HD3 LYS A 9 8.385 0.550 4.462 1.00 2.82 H new ATOM 0 HE2 LYS A 9 9.606 2.652 4.465 1.00 3.48 H new ATOM 0 HE3 LYS A 9 9.020 2.337 2.844 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 8.709 4.663 3.762 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 7.345 3.940 3.053 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 7.483 4.018 4.744 1.00 4.01 H new ATOM 153 N VAL A 10 5.597 2.008 -0.315 1.00 0.73 N ATOM 154 CA VAL A 10 5.041 3.202 -0.940 1.00 0.90 C ATOM 155 C VAL A 10 3.557 2.991 -1.186 1.00 0.94 C ATOM 156 O VAL A 10 2.741 3.903 -1.010 1.00 1.11 O ATOM 157 CB VAL A 10 5.740 3.544 -2.274 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.235 4.872 -2.823 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.253 3.572 -2.096 1.00 1.71 C ATOM 0 H VAL A 10 6.396 1.605 -0.805 1.00 0.73 H new ATOM 0 HA VAL A 10 5.204 4.039 -0.261 1.00 0.90 H new ATOM 0 HB VAL A 10 5.497 2.765 -2.996 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.741 5.093 -3.763 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.160 4.810 -2.995 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.442 5.665 -2.104 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.727 3.815 -3.047 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.518 4.327 -1.355 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.598 2.595 -1.758 1.00 1.71 H new ATOM 169 N LEU A 11 3.206 1.766 -1.562 1.00 1.01 N ATOM 170 CA LEU A 11 1.814 1.420 -1.791 1.00 1.36 C ATOM 171 C LEU A 11 1.064 1.553 -0.477 1.00 1.43 C ATOM 172 O LEU A 11 -0.040 2.098 -0.428 1.00 1.92 O ATOM 173 CB LEU A 11 1.689 -0.008 -2.347 1.00 1.65 C ATOM 174 CG LEU A 11 0.259 -0.495 -2.628 1.00 2.03 C ATOM 175 CD1 LEU A 11 -0.519 -0.696 -1.332 1.00 2.69 C ATOM 176 CD2 LEU A 11 -0.469 0.481 -3.543 1.00 2.62 C ATOM 0 H LEU A 11 3.865 1.002 -1.713 1.00 1.01 H new ATOM 0 HA LEU A 11 1.385 2.095 -2.531 1.00 1.36 H new ATOM 0 HB2 LEU A 11 2.261 -0.068 -3.273 1.00 1.65 H new ATOM 0 HB3 LEU A 11 2.154 -0.695 -1.640 1.00 1.65 H new ATOM 0 HG LEU A 11 0.326 -1.459 -3.132 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -1.527 -1.041 -1.562 1.00 2.69 H new ATOM 0 HD12 LEU A 11 -0.013 -1.439 -0.716 1.00 2.69 H new ATOM 0 HD13 LEU A 11 -0.573 0.248 -0.790 1.00 2.69 H new ATOM 0 HD21 LEU A 11 -1.480 0.119 -3.730 1.00 2.62 H new ATOM 0 HD22 LEU A 11 -0.517 1.460 -3.066 1.00 2.62 H new ATOM 0 HD23 LEU A 11 0.068 0.563 -4.488 1.00 2.62 H new ATOM 188 N LEU A 12 1.686 1.068 0.592 1.00 1.31 N ATOM 189 CA LEU A 12 1.097 1.139 1.921 1.00 1.58 C ATOM 190 C LEU A 12 0.886 2.590 2.333 1.00 1.48 C ATOM 191 O LEU A 12 -0.103 2.926 2.979 1.00 1.77 O ATOM 192 CB LEU A 12 1.984 0.423 2.944 1.00 1.75 C ATOM 193 CG LEU A 12 2.196 -1.071 2.686 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.096 -1.676 3.754 1.00 2.77 C ATOM 195 CD2 LEU A 12 0.858 -1.799 2.636 1.00 2.77 C ATOM 0 H LEU A 12 2.602 0.620 0.562 1.00 1.31 H new ATOM 0 HA LEU A 12 0.129 0.639 1.892 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.957 0.914 2.965 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.543 0.546 3.933 1.00 1.75 H new ATOM 0 HG LEU A 12 2.687 -1.187 1.720 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.235 -2.738 3.554 1.00 2.77 H new ATOM 0 HD12 LEU A 12 4.064 -1.175 3.741 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.635 -1.549 4.733 1.00 2.77 H new ATOM 0 HD21 LEU A 12 1.028 -2.860 2.452 1.00 2.77 H new ATOM 0 HD22 LEU A 12 0.340 -1.674 3.587 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.248 -1.384 1.833 1.00 2.77 H new ATOM 207 N LEU A 13 1.818 3.453 1.952 1.00 1.19 N ATOM 208 CA LEU A 13 1.716 4.867 2.282 1.00 1.27 C ATOM 209 C LEU A 13 0.395 5.423 1.768 1.00 1.16 C ATOM 210 O LEU A 13 -0.250 6.241 2.421 1.00 1.51 O ATOM 211 CB LEU A 13 2.882 5.657 1.678 1.00 1.35 C ATOM 212 CG LEU A 13 4.282 5.163 2.059 1.00 1.75 C ATOM 213 CD1 LEU A 13 5.347 6.059 1.445 1.00 2.27 C ATOM 214 CD2 LEU A 13 4.439 5.099 3.571 1.00 2.26 C ATOM 0 H LEU A 13 2.649 3.200 1.417 1.00 1.19 H new ATOM 0 HA LEU A 13 1.757 4.970 3.366 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.790 5.633 0.592 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.788 6.699 1.983 1.00 1.35 H new ATOM 0 HG LEU A 13 4.410 4.155 1.663 1.00 1.75 H new ATOM 0 HD11 LEU A 13 6.335 5.694 1.725 1.00 2.27 H new ATOM 0 HD12 LEU A 13 5.250 6.047 0.359 1.00 2.27 H new ATOM 0 HD13 LEU A 13 5.220 7.078 1.810 1.00 2.27 H new ATOM 0 HD21 LEU A 13 5.440 4.746 3.818 1.00 2.26 H new ATOM 0 HD22 LEU A 13 4.290 6.092 3.995 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.700 4.413 3.985 1.00 2.26 H new ATOM 226 N LYS A 14 0.001 4.967 0.585 1.00 1.02 N ATOM 227 CA LYS A 14 -1.241 5.409 -0.031 1.00 1.30 C ATOM 228 C LYS A 14 -2.427 4.600 0.485 1.00 1.38 C ATOM 229 O LYS A 14 -3.394 5.161 0.997 1.00 1.81 O ATOM 230 CB LYS A 14 -1.145 5.277 -1.554 1.00 1.67 C ATOM 231 CG LYS A 14 0.032 6.030 -2.155 1.00 2.27 C ATOM 232 CD LYS A 14 0.113 5.836 -3.661 1.00 2.79 C ATOM 233 CE LYS A 14 1.325 6.541 -4.250 1.00 3.38 C ATOM 234 NZ LYS A 14 2.600 6.028 -3.676 1.00 3.82 N ATOM 0 H LYS A 14 0.527 4.289 0.033 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.399 6.455 0.233 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.063 4.222 -1.815 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -2.068 5.645 -2.002 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.062 7.092 -1.929 1.00 2.27 H new ATOM 0 HG3 LYS A 14 0.958 5.687 -1.693 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.164 4.771 -3.889 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.794 6.219 -4.128 1.00 2.79 H new ATOM 0 HE2 LYS A 14 1.334 6.406 -5.332 1.00 3.38 H new ATOM 0 HE3 LYS A 14 1.248 7.612 -4.063 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 3.358 6.113 -4.383 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 2.849 6.583 -2.833 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 2.484 5.029 -3.411 1.00 3.82 H new ATOM 248 N GLN A 15 -2.344 3.280 0.338 1.00 1.34 N ATOM 249 CA GLN A 15 -3.413 2.381 0.779 1.00 1.58 C ATOM 250 C GLN A 15 -4.768 2.821 0.231 1.00 1.07 C ATOM 251 O GLN A 15 -5.819 2.413 0.730 1.00 1.07 O ATOM 252 CB GLN A 15 -3.455 2.311 2.308 1.00 2.44 C ATOM 253 CG GLN A 15 -2.469 1.316 2.896 1.00 3.03 C ATOM 254 CD GLN A 15 -2.920 -0.122 2.728 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.140 -0.909 2.006 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -3.965 -0.519 3.233 1.00 3.48 N flip ATOM 0 H GLN A 15 -1.546 2.806 -0.084 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.198 1.387 0.386 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -3.247 3.301 2.715 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -4.463 2.042 2.624 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.498 1.446 2.418 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.333 1.529 3.956 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -4.540 0.119 3.784 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -4.259 -1.487 3.102 1.00 3.48 H new ATOM 265 N LEU A 16 -4.739 3.649 -0.804 1.00 1.29 N ATOM 266 CA LEU A 16 -5.962 4.137 -1.418 1.00 1.69 C ATOM 267 C LEU A 16 -6.736 2.973 -2.022 1.00 1.44 C ATOM 268 O LEU A 16 -7.934 2.832 -1.799 1.00 1.64 O ATOM 269 CB LEU A 16 -5.645 5.187 -2.488 1.00 2.52 C ATOM 270 CG LEU A 16 -6.829 6.059 -2.928 1.00 3.33 C ATOM 271 CD1 LEU A 16 -6.362 7.148 -3.881 1.00 4.10 C ATOM 272 CD2 LEU A 16 -7.918 5.214 -3.577 1.00 3.88 C ATOM 0 H LEU A 16 -3.882 3.996 -1.235 1.00 1.29 H new ATOM 0 HA LEU A 16 -6.577 4.610 -0.652 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -4.857 5.838 -2.111 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.245 4.678 -3.365 1.00 2.52 H new ATOM 0 HG LEU A 16 -7.251 6.530 -2.040 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -7.214 7.757 -4.183 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.625 7.777 -3.382 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -5.912 6.692 -4.762 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -8.745 5.856 -3.879 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -7.512 4.708 -4.453 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -8.277 4.472 -2.863 1.00 3.88 H new ATOM 284 N ARG A 17 -6.037 2.125 -2.773 1.00 1.58 N ATOM 285 CA ARG A 17 -6.676 0.966 -3.385 1.00 2.19 C ATOM 286 C ARG A 17 -7.378 0.144 -2.313 1.00 1.89 C ATOM 287 O ARG A 17 -8.520 -0.268 -2.480 1.00 2.35 O ATOM 288 CB ARG A 17 -5.662 0.105 -4.148 1.00 2.89 C ATOM 289 CG ARG A 17 -4.540 -0.460 -3.286 1.00 3.35 C ATOM 290 CD ARG A 17 -3.605 -1.347 -4.102 1.00 4.06 C ATOM 291 NE ARG A 17 -3.037 -0.640 -5.252 1.00 4.71 N ATOM 292 CZ ARG A 17 -2.187 -1.188 -6.115 1.00 5.51 C ATOM 293 NH1 ARG A 17 -1.808 -2.448 -5.968 1.00 5.81 N ATOM 294 NH2 ARG A 17 -1.722 -0.478 -7.133 1.00 6.32 N ATOM 0 H ARG A 17 -5.040 2.217 -2.970 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.412 1.319 -4.107 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.190 -0.722 -4.623 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -5.224 0.704 -4.947 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -3.973 0.358 -2.842 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -4.965 -1.036 -2.464 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -2.798 -1.706 -3.463 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -4.150 -2.224 -4.450 1.00 4.06 H new ATOM 0 HE ARG A 17 -3.310 0.332 -5.400 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -2.168 -3.002 -5.191 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -1.156 -2.865 -6.632 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -2.016 0.491 -7.256 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -1.070 -0.901 -7.794 1.00 6.32 H new ATOM 308 N ILE A 18 -6.696 -0.064 -1.195 1.00 1.49 N ATOM 309 CA ILE A 18 -7.280 -0.808 -0.092 1.00 1.87 C ATOM 310 C ILE A 18 -8.512 -0.070 0.406 1.00 1.67 C ATOM 311 O ILE A 18 -9.591 -0.654 0.542 1.00 2.25 O ATOM 312 CB ILE A 18 -6.277 -0.997 1.067 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.050 -1.778 0.582 1.00 2.76 C ATOM 314 CG2 ILE A 18 -6.940 -1.707 2.241 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.386 -3.111 -0.053 1.00 3.38 C ATOM 0 H ILE A 18 -5.746 0.269 -1.030 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.553 -1.799 -0.453 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.950 -0.015 1.408 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -4.505 -1.169 -0.140 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.381 -1.946 1.426 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.217 -1.831 3.047 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.782 -1.113 2.597 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -7.296 -2.686 1.920 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.468 -3.604 -0.371 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.903 -3.739 0.672 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.029 -2.950 -0.918 1.00 3.38 H new ATOM 327 N MET A 19 -8.349 1.232 0.627 1.00 1.23 N ATOM 328 CA MET A 19 -9.439 2.094 1.069 1.00 1.79 C ATOM 329 C MET A 19 -10.371 2.405 -0.102 1.00 2.13 C ATOM 330 O MET A 19 -10.853 3.528 -0.257 1.00 2.78 O ATOM 331 CB MET A 19 -8.877 3.387 1.666 1.00 2.11 C ATOM 332 CG MET A 19 -8.075 3.173 2.941 1.00 2.73 C ATOM 333 SD MET A 19 -9.086 2.547 4.298 1.00 3.57 S ATOM 334 CE MET A 19 -7.863 2.403 5.597 1.00 4.32 C ATOM 0 H MET A 19 -7.460 1.717 0.505 1.00 1.23 H new ATOM 0 HA MET A 19 -10.011 1.576 1.839 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.242 3.873 0.925 1.00 2.11 H new ATOM 0 HB3 MET A 19 -9.701 4.068 1.876 1.00 2.11 H new ATOM 0 HG2 MET A 19 -7.264 2.472 2.743 1.00 2.73 H new ATOM 0 HG3 MET A 19 -7.615 4.115 3.240 1.00 2.73 H new ATOM 0 HE1 MET A 19 -8.337 2.027 6.503 1.00 4.32 H new ATOM 0 HE2 MET A 19 -7.079 1.713 5.284 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.426 3.382 5.796 1.00 4.32 H new ATOM 344 N ARG A 20 -10.611 1.387 -0.913 1.00 2.15 N ATOM 345 CA ARG A 20 -11.477 1.490 -2.077 1.00 2.94 C ATOM 346 C ARG A 20 -12.032 0.109 -2.381 1.00 3.25 C ATOM 347 O ARG A 20 -13.244 -0.081 -2.469 1.00 3.90 O ATOM 348 CB ARG A 20 -10.700 2.048 -3.277 1.00 3.50 C ATOM 349 CG ARG A 20 -11.522 2.203 -4.554 1.00 4.14 C ATOM 350 CD ARG A 20 -11.840 0.858 -5.196 1.00 5.00 C ATOM 351 NE ARG A 20 -12.360 1.000 -6.556 1.00 5.53 N ATOM 352 CZ ARG A 20 -13.526 1.562 -6.856 1.00 6.35 C ATOM 353 NH1 ARG A 20 -14.312 2.020 -5.894 1.00 6.73 N ATOM 354 NH2 ARG A 20 -13.909 1.655 -8.121 1.00 7.07 N ATOM 0 H ARG A 20 -10.208 0.459 -0.781 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.298 2.177 -1.874 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.289 3.020 -3.006 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -9.855 1.391 -3.483 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -12.452 2.724 -4.326 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.975 2.823 -5.264 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -10.938 0.246 -5.216 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -12.571 0.329 -4.584 1.00 5.00 H new ATOM 0 HE ARG A 20 -11.790 0.644 -7.324 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -14.023 1.942 -4.919 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -15.206 2.451 -6.128 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -13.309 1.295 -8.863 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -14.804 2.086 -8.353 1.00 7.07 H new ATOM 368 N LEU A 21 -11.132 -0.863 -2.495 1.00 3.12 N ATOM 369 CA LEU A 21 -11.530 -2.240 -2.736 1.00 3.84 C ATOM 370 C LEU A 21 -12.376 -2.694 -1.562 1.00 4.24 C ATOM 371 O LEU A 21 -13.383 -3.383 -1.724 1.00 5.01 O ATOM 372 CB LEU A 21 -10.299 -3.139 -2.891 1.00 4.12 C ATOM 373 CG LEU A 21 -9.381 -2.789 -4.065 1.00 4.38 C ATOM 374 CD1 LEU A 21 -8.146 -3.678 -4.063 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.128 -2.915 -5.385 1.00 4.86 C ATOM 0 H LEU A 21 -10.125 -0.720 -2.424 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.103 -2.308 -3.661 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -9.718 -3.094 -1.970 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.634 -4.170 -3.007 1.00 4.12 H new ATOM 0 HG LEU A 21 -9.059 -1.754 -3.950 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -7.506 -3.414 -4.905 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -7.597 -3.537 -3.132 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -8.449 -4.721 -4.151 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -9.459 -2.662 -6.207 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.482 -3.939 -5.507 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.979 -2.234 -5.388 1.00 4.86 H new ATOM 387 N LEU A 22 -11.963 -2.253 -0.378 1.00 4.08 N ATOM 388 CA LEU A 22 -12.674 -2.547 0.853 1.00 4.88 C ATOM 389 C LEU A 22 -13.346 -1.269 1.339 1.00 5.28 C ATOM 390 O LEU A 22 -12.684 -0.254 1.550 1.00 6.01 O ATOM 391 CB LEU A 22 -11.708 -3.096 1.911 1.00 5.46 C ATOM 392 CG LEU A 22 -12.330 -3.443 3.271 1.00 6.32 C ATOM 393 CD1 LEU A 22 -12.727 -2.182 4.028 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.534 -4.357 3.090 1.00 7.00 C ATOM 0 H LEU A 22 -11.127 -1.683 -0.249 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.431 -3.310 0.674 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.233 -3.992 1.511 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -10.919 -2.361 2.071 1.00 5.46 H new ATOM 0 HG LEU A 22 -11.580 -3.969 3.861 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -13.165 -2.456 4.988 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -11.844 -1.565 4.195 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -13.456 -1.621 3.444 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -13.962 -4.592 4.064 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -14.283 -3.856 2.477 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -13.221 -5.278 2.599 1.00 7.00 H new ATOM 406 N THR A 23 -14.663 -1.315 1.487 1.00 5.18 N ATOM 407 CA THR A 23 -15.426 -0.151 1.921 1.00 5.93 C ATOM 408 C THR A 23 -16.908 -0.486 1.999 1.00 6.53 C ATOM 409 O THR A 23 -17.593 -0.115 2.951 1.00 6.88 O ATOM 410 CB THR A 23 -15.222 1.049 0.963 1.00 6.18 C ATOM 411 OG1 THR A 23 -16.086 2.134 1.328 1.00 6.08 O ATOM 412 CG2 THR A 23 -15.489 0.646 -0.483 1.00 6.65 C ATOM 0 H THR A 23 -15.227 -2.147 1.313 1.00 5.18 H new ATOM 0 HA THR A 23 -15.061 0.128 2.910 1.00 5.93 H new ATOM 0 HB THR A 23 -14.184 1.371 1.049 1.00 6.18 H new ATOM 0 HG1 THR A 23 -15.945 2.885 0.715 1.00 6.08 H new ATOM 0 HG21 THR A 23 -15.339 1.507 -1.134 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.804 -0.151 -0.771 1.00 6.65 H new ATOM 0 HG23 THR A 23 -16.516 0.294 -0.579 1.00 6.65 H new