USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 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 Set 1.1: A 15 GLN : amide:sc= -1.42! K(o=-1.6!,f=-2.5) USER MOD Set 1.2: A 19 MET CE :methyl 180:sc= -0.143 (180deg=-0.14) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.0354 (180deg=-0.25) USER MOD Single : A 23 THR OG1 : rot -170:sc= -0.146 USER MOD ----------------------------------------------------------------- ATOM 93 N VAL A 6 11.235 0.209 -0.356 1.00 1.55 N ATOM 94 CA VAL A 6 11.292 1.080 -1.526 1.00 1.78 C ATOM 95 C VAL A 6 10.765 0.348 -2.759 1.00 1.59 C ATOM 96 O VAL A 6 11.345 0.416 -3.844 1.00 2.17 O ATOM 97 CB VAL A 6 12.730 1.576 -1.785 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.733 2.732 -2.778 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.397 1.982 -0.477 1.00 3.03 C ATOM 0 HA VAL A 6 10.662 1.947 -1.327 1.00 1.78 H new ATOM 0 HB VAL A 6 13.303 0.757 -2.221 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.757 3.065 -2.945 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.300 2.402 -3.722 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.144 3.557 -2.378 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.410 2.329 -0.678 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.825 2.784 -0.010 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.434 1.124 0.194 1.00 3.03 H new ATOM 109 N ALA A 7 9.660 -0.355 -2.564 1.00 1.19 N ATOM 110 CA ALA A 7 9.014 -1.124 -3.616 1.00 1.43 C ATOM 111 C ALA A 7 7.706 -1.689 -3.085 1.00 1.25 C ATOM 112 O ALA A 7 6.681 -1.682 -3.765 1.00 1.76 O ATOM 113 CB ALA A 7 9.926 -2.243 -4.103 1.00 1.84 C ATOM 0 H ALA A 7 9.183 -0.408 -1.664 1.00 1.19 H new ATOM 0 HA ALA A 7 8.808 -0.473 -4.465 1.00 1.43 H new ATOM 0 HB1 ALA A 7 9.423 -2.806 -4.890 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.849 -1.816 -4.496 1.00 1.84 H new ATOM 0 HB3 ALA A 7 10.159 -2.909 -3.273 1.00 1.84 H new ATOM 119 N ASP A 8 7.757 -2.168 -1.847 1.00 0.98 N ATOM 120 CA ASP A 8 6.589 -2.728 -1.188 1.00 1.22 C ATOM 121 C ASP A 8 5.725 -1.626 -0.583 1.00 1.07 C ATOM 122 O ASP A 8 4.503 -1.632 -0.730 1.00 1.30 O ATOM 123 CB ASP A 8 7.007 -3.711 -0.093 1.00 1.48 C ATOM 124 CG ASP A 8 7.531 -5.021 -0.651 1.00 2.15 C ATOM 125 OD1 ASP A 8 8.708 -5.349 -0.395 1.00 2.64 O ATOM 126 OD2 ASP A 8 6.757 -5.722 -1.337 1.00 2.85 O ATOM 0 H ASP A 8 8.603 -2.178 -1.278 1.00 0.98 H new ATOM 0 HA ASP A 8 6.006 -3.259 -1.940 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.776 -3.252 0.528 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.153 -3.912 0.554 1.00 1.48 H new ATOM 131 N LYS A 9 6.363 -0.679 0.107 1.00 0.92 N ATOM 132 CA LYS A 9 5.635 0.414 0.741 1.00 1.12 C ATOM 133 C LYS A 9 4.715 1.106 -0.256 1.00 1.02 C ATOM 134 O LYS A 9 3.531 1.300 0.013 1.00 1.60 O ATOM 135 CB LYS A 9 6.600 1.434 1.353 1.00 1.40 C ATOM 136 CG LYS A 9 5.892 2.586 2.056 1.00 2.18 C ATOM 137 CD LYS A 9 6.875 3.548 2.709 1.00 2.82 C ATOM 138 CE LYS A 9 7.805 4.190 1.689 1.00 3.48 C ATOM 139 NZ LYS A 9 8.667 5.238 2.305 1.00 4.01 N ATOM 0 H LYS A 9 7.374 -0.649 0.239 1.00 0.92 H new ATOM 0 HA LYS A 9 5.028 -0.015 1.538 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.250 0.927 2.066 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.240 1.835 0.567 1.00 1.40 H new ATOM 0 HG2 LYS A 9 5.279 3.128 1.336 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.217 2.188 2.814 1.00 2.18 H new ATOM 0 HD2 LYS A 9 6.324 4.326 3.238 1.00 2.82 H new ATOM 0 HD3 LYS A 9 7.466 3.014 3.453 1.00 2.82 H new ATOM 0 HE2 LYS A 9 8.433 3.423 1.237 1.00 3.48 H new ATOM 0 HE3 LYS A 9 7.214 4.631 0.886 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 9.285 5.651 1.578 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 8.068 5.984 2.714 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 9.250 4.812 3.054 1.00 4.01 H new ATOM 153 N VAL A 10 5.263 1.466 -1.409 1.00 0.73 N ATOM 154 CA VAL A 10 4.481 2.127 -2.442 1.00 0.90 C ATOM 155 C VAL A 10 3.250 1.296 -2.780 1.00 0.94 C ATOM 156 O VAL A 10 2.144 1.822 -2.923 1.00 1.11 O ATOM 157 CB VAL A 10 5.315 2.366 -3.721 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.847 1.052 -4.276 1.00 1.64 C ATOM 159 CG2 VAL A 10 4.494 3.104 -4.769 1.00 1.71 C ATOM 0 H VAL A 10 6.242 1.312 -1.651 1.00 0.73 H new ATOM 0 HA VAL A 10 4.172 3.097 -2.053 1.00 0.90 H new ATOM 0 HB VAL A 10 6.169 2.990 -3.457 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.431 1.247 -5.176 1.00 1.64 H new ATOM 0 HG12 VAL A 10 6.480 0.572 -3.530 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.012 0.395 -4.520 1.00 1.64 H new ATOM 0 HG21 VAL A 10 5.100 3.262 -5.661 1.00 1.71 H new ATOM 0 HG22 VAL A 10 3.616 2.512 -5.027 1.00 1.71 H new ATOM 0 HG23 VAL A 10 4.177 4.068 -4.370 1.00 1.71 H new ATOM 169 N LEU A 11 3.450 -0.011 -2.887 1.00 1.01 N ATOM 170 CA LEU A 11 2.365 -0.929 -3.190 1.00 1.36 C ATOM 171 C LEU A 11 1.336 -0.908 -2.064 1.00 1.43 C ATOM 172 O LEU A 11 0.135 -0.797 -2.305 1.00 1.92 O ATOM 173 CB LEU A 11 2.918 -2.347 -3.388 1.00 1.65 C ATOM 174 CG LEU A 11 1.913 -3.395 -3.887 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.624 -4.706 -4.190 1.00 2.69 C ATOM 176 CD2 LEU A 11 0.804 -3.622 -2.867 1.00 2.62 C ATOM 0 H LEU A 11 4.359 -0.459 -2.767 1.00 1.01 H new ATOM 0 HA LEU A 11 1.877 -0.615 -4.113 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.745 -2.298 -4.097 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.331 -2.691 -2.440 1.00 1.65 H new ATOM 0 HG LEU A 11 1.459 -3.017 -4.803 1.00 2.03 H new ATOM 0 HD11 LEU A 11 1.899 -5.440 -4.543 1.00 2.69 H new ATOM 0 HD12 LEU A 11 3.378 -4.542 -4.960 1.00 2.69 H new ATOM 0 HD13 LEU A 11 3.105 -5.077 -3.285 1.00 2.69 H new ATOM 0 HD21 LEU A 11 0.107 -4.369 -3.247 1.00 2.62 H new ATOM 0 HD22 LEU A 11 1.237 -3.973 -1.931 1.00 2.62 H new ATOM 0 HD23 LEU A 11 0.273 -2.686 -2.692 1.00 2.62 H new ATOM 188 N LEU A 12 1.822 -1.010 -0.832 1.00 1.31 N ATOM 189 CA LEU A 12 0.953 -1.003 0.339 1.00 1.58 C ATOM 190 C LEU A 12 0.155 0.294 0.423 1.00 1.48 C ATOM 191 O LEU A 12 -1.058 0.272 0.625 1.00 1.77 O ATOM 192 CB LEU A 12 1.778 -1.196 1.614 1.00 1.75 C ATOM 193 CG LEU A 12 2.500 -2.544 1.723 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.326 -2.607 3.000 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.499 -3.692 1.675 1.00 2.77 C ATOM 0 H LEU A 12 2.815 -1.099 -0.618 1.00 1.31 H new ATOM 0 HA LEU A 12 0.250 -1.830 0.241 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.519 -0.399 1.673 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.119 -1.083 2.475 1.00 1.75 H new ATOM 0 HG LEU A 12 3.175 -2.642 0.873 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.831 -3.571 3.060 1.00 2.77 H new ATOM 0 HD12 LEU A 12 4.068 -1.809 2.993 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.671 -2.486 3.863 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.030 -4.641 1.754 1.00 2.77 H new ATOM 0 HD22 LEU A 12 0.798 -3.598 2.504 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.952 -3.659 0.733 1.00 2.77 H new ATOM 207 N LEU A 13 0.839 1.419 0.261 1.00 1.19 N ATOM 208 CA LEU A 13 0.191 2.725 0.317 1.00 1.27 C ATOM 209 C LEU A 13 -0.978 2.784 -0.658 1.00 1.16 C ATOM 210 O LEU A 13 -2.078 3.210 -0.306 1.00 1.51 O ATOM 211 CB LEU A 13 1.201 3.832 0.001 1.00 1.35 C ATOM 212 CG LEU A 13 2.299 4.032 1.051 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.373 4.974 0.529 1.00 2.27 C ATOM 214 CD2 LEU A 13 1.706 4.569 2.348 1.00 2.26 C ATOM 0 H LEU A 13 1.844 1.455 0.089 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.192 2.877 1.326 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.672 3.610 -0.956 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.661 4.771 -0.120 1.00 1.35 H new ATOM 0 HG LEU A 13 2.758 3.065 1.255 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.144 5.104 1.289 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.819 4.554 -0.372 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.927 5.941 0.296 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.500 4.705 3.082 1.00 2.26 H new ATOM 0 HD22 LEU A 13 1.220 5.526 2.157 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.973 3.861 2.734 1.00 2.26 H new ATOM 226 N LYS A 14 -0.740 2.340 -1.884 1.00 1.02 N ATOM 227 CA LYS A 14 -1.780 2.328 -2.900 1.00 1.30 C ATOM 228 C LYS A 14 -2.854 1.311 -2.533 1.00 1.38 C ATOM 229 O LYS A 14 -4.052 1.607 -2.553 1.00 1.81 O ATOM 230 CB LYS A 14 -1.181 1.991 -4.267 1.00 1.67 C ATOM 231 CG LYS A 14 -2.197 1.994 -5.398 1.00 2.27 C ATOM 232 CD LYS A 14 -1.549 1.632 -6.727 1.00 2.79 C ATOM 233 CE LYS A 14 -2.561 1.639 -7.861 1.00 3.38 C ATOM 234 NZ LYS A 14 -3.174 2.981 -8.050 1.00 3.82 N ATOM 0 H LYS A 14 0.163 1.984 -2.198 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.233 3.318 -2.952 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -0.394 2.710 -4.496 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.711 1.009 -4.216 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -2.994 1.285 -5.175 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -2.658 2.979 -5.472 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -0.749 2.339 -6.947 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -1.091 0.646 -6.653 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -2.073 1.330 -8.785 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -3.343 0.909 -7.654 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -3.670 3.011 -8.964 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -3.851 3.165 -7.282 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -2.430 3.708 -8.036 1.00 3.82 H new ATOM 248 N GLN A 15 -2.407 0.111 -2.184 1.00 1.34 N ATOM 249 CA GLN A 15 -3.310 -0.967 -1.801 1.00 1.58 C ATOM 250 C GLN A 15 -4.246 -0.508 -0.690 1.00 1.07 C ATOM 251 O GLN A 15 -5.441 -0.804 -0.708 1.00 1.07 O ATOM 252 CB GLN A 15 -2.505 -2.187 -1.348 1.00 2.44 C ATOM 253 CG GLN A 15 -3.363 -3.392 -0.996 1.00 3.03 C ATOM 254 CD GLN A 15 -2.542 -4.610 -0.610 1.00 3.39 C ATOM 255 OE1 GLN A 15 -3.087 -5.667 -0.306 1.00 3.98 O ATOM 256 NE2 GLN A 15 -1.224 -4.473 -0.619 1.00 3.48 N ATOM 0 H GLN A 15 -1.419 -0.141 -2.158 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.913 -1.243 -2.666 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.810 -2.466 -2.140 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.906 -1.913 -0.480 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -4.026 -3.131 -0.171 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.996 -3.642 -1.847 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -0.806 -3.579 -0.877 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.628 -5.261 -0.368 1.00 3.48 H new ATOM 265 N LEU A 16 -3.696 0.229 0.267 1.00 1.29 N ATOM 266 CA LEU A 16 -4.481 0.742 1.380 1.00 1.69 C ATOM 267 C LEU A 16 -5.745 1.411 0.856 1.00 1.44 C ATOM 268 O LEU A 16 -6.832 1.236 1.408 1.00 1.64 O ATOM 269 CB LEU A 16 -3.654 1.738 2.199 1.00 2.52 C ATOM 270 CG LEU A 16 -4.370 2.351 3.407 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.787 1.268 4.394 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.478 3.381 4.086 1.00 3.88 C ATOM 0 H LEU A 16 -2.709 0.484 0.294 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.762 -0.089 2.027 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.753 1.234 2.549 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.333 2.545 1.541 1.00 2.52 H new ATOM 0 HG LEU A 16 -5.271 2.853 3.054 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -5.293 1.726 5.244 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.463 0.568 3.902 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.903 0.734 4.743 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -4.001 3.807 4.942 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.560 2.901 4.424 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.234 4.174 3.379 1.00 3.88 H new ATOM 284 N ARG A 17 -5.596 2.161 -0.230 1.00 1.58 N ATOM 285 CA ARG A 17 -6.727 2.838 -0.845 1.00 2.19 C ATOM 286 C ARG A 17 -7.623 1.824 -1.542 1.00 1.89 C ATOM 287 O ARG A 17 -8.854 1.892 -1.446 1.00 2.35 O ATOM 288 CB ARG A 17 -6.252 3.889 -1.847 1.00 2.89 C ATOM 289 CG ARG A 17 -7.390 4.652 -2.509 1.00 3.35 C ATOM 290 CD ARG A 17 -8.294 5.310 -1.475 1.00 4.06 C ATOM 291 NE ARG A 17 -7.537 6.150 -0.547 1.00 4.71 N ATOM 292 CZ ARG A 17 -6.872 7.240 -0.911 1.00 5.51 C ATOM 293 NH1 ARG A 17 -6.914 7.652 -2.167 1.00 5.81 N ATOM 294 NH2 ARG A 17 -6.169 7.918 -0.016 1.00 6.32 N ATOM 0 H ARG A 17 -4.704 2.314 -0.701 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.294 3.341 -0.062 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.598 4.597 -1.337 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -5.655 3.402 -2.618 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -6.981 5.413 -3.174 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -7.976 3.971 -3.126 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -9.046 5.915 -1.982 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -8.827 4.541 -0.916 1.00 4.06 H new ATOM 0 HE ARG A 17 -7.519 5.883 0.437 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -7.457 7.132 -2.856 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -6.403 8.489 -2.446 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -6.138 7.603 0.954 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -5.658 8.755 -0.296 1.00 6.32 H new ATOM 308 N ILE A 18 -6.997 0.875 -2.235 1.00 1.49 N ATOM 309 CA ILE A 18 -7.740 -0.162 -2.934 1.00 1.87 C ATOM 310 C ILE A 18 -8.702 -0.824 -1.965 1.00 1.67 C ATOM 311 O ILE A 18 -9.909 -0.890 -2.211 1.00 2.25 O ATOM 312 CB ILE A 18 -6.805 -1.227 -3.543 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.792 -0.569 -4.485 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.612 -2.293 -4.275 1.00 3.01 C ATOM 315 CD1 ILE A 18 -6.424 0.309 -5.546 1.00 3.38 C ATOM 0 H ILE A 18 -5.983 0.806 -2.325 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.286 0.306 -3.753 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.258 -1.712 -2.735 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.099 0.031 -3.896 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.205 -1.347 -4.973 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.935 -3.035 -4.698 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.292 -2.779 -3.575 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.187 -1.828 -5.076 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -5.644 0.740 -6.174 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -7.096 -0.290 -6.161 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.988 1.110 -5.067 1.00 3.38 H new ATOM 327 N MET A 19 -8.160 -1.267 -0.841 1.00 1.23 N ATOM 328 CA MET A 19 -8.955 -1.887 0.205 1.00 1.79 C ATOM 329 C MET A 19 -9.716 -0.819 0.985 1.00 2.13 C ATOM 330 O MET A 19 -9.825 -0.877 2.210 1.00 2.78 O ATOM 331 CB MET A 19 -8.061 -2.705 1.140 1.00 2.11 C ATOM 332 CG MET A 19 -7.510 -3.973 0.504 1.00 2.73 C ATOM 333 SD MET A 19 -6.502 -3.650 -0.956 1.00 3.57 S ATOM 334 CE MET A 19 -6.135 -5.322 -1.488 1.00 4.32 C ATOM 0 H MET A 19 -7.164 -1.207 -0.630 1.00 1.23 H new ATOM 0 HA MET A 19 -9.677 -2.563 -0.254 1.00 1.79 H new ATOM 0 HB2 MET A 19 -7.229 -2.083 1.469 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.630 -2.973 2.030 1.00 2.11 H new ATOM 0 HG2 MET A 19 -6.912 -4.511 1.239 1.00 2.73 H new ATOM 0 HG3 MET A 19 -8.339 -4.625 0.229 1.00 2.73 H new ATOM 0 HE1 MET A 19 -5.516 -5.291 -2.385 1.00 4.32 H new ATOM 0 HE2 MET A 19 -5.601 -5.847 -0.696 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.065 -5.846 -1.707 1.00 4.32 H new ATOM 344 N ARG A 20 -10.242 0.160 0.257 1.00 2.15 N ATOM 345 CA ARG A 20 -11.001 1.247 0.857 1.00 2.94 C ATOM 346 C ARG A 20 -12.125 1.659 -0.082 1.00 3.25 C ATOM 347 O ARG A 20 -13.298 1.586 0.279 1.00 3.90 O ATOM 348 CB ARG A 20 -10.092 2.445 1.150 1.00 3.50 C ATOM 349 CG ARG A 20 -10.553 3.295 2.327 1.00 4.14 C ATOM 350 CD ARG A 20 -11.981 3.801 2.153 1.00 5.00 C ATOM 351 NE ARG A 20 -12.148 4.604 0.940 1.00 5.53 N ATOM 352 CZ ARG A 20 -11.522 5.756 0.716 1.00 6.35 C ATOM 353 NH1 ARG A 20 -10.694 6.254 1.622 1.00 6.73 N ATOM 354 NH2 ARG A 20 -11.730 6.414 -0.414 1.00 7.07 N ATOM 0 H ARG A 20 -10.155 0.221 -0.757 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.424 0.903 1.801 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.083 2.083 1.349 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.036 3.073 0.261 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -10.487 2.708 3.243 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -9.881 4.145 2.444 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -12.662 2.951 2.119 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -12.260 4.398 3.021 1.00 5.00 H new ATOM 0 HE ARG A 20 -12.784 4.258 0.222 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -10.534 5.754 2.496 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -10.216 7.138 1.445 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -12.370 6.037 -1.113 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -11.250 7.297 -0.586 1.00 7.07 H new ATOM 368 N LEU A 21 -11.777 2.064 -1.302 1.00 3.12 N ATOM 369 CA LEU A 21 -12.802 2.440 -2.265 1.00 3.84 C ATOM 370 C LEU A 21 -13.565 1.187 -2.670 1.00 4.24 C ATOM 371 O LEU A 21 -14.792 1.192 -2.761 1.00 5.01 O ATOM 372 CB LEU A 21 -12.217 3.148 -3.499 1.00 4.12 C ATOM 373 CG LEU A 21 -11.497 2.254 -4.515 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.332 2.984 -5.840 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.142 1.821 -3.985 1.00 4.86 C ATOM 0 H LEU A 21 -10.817 2.138 -1.639 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.475 3.157 -1.795 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -13.027 3.666 -4.012 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -11.517 3.910 -3.157 1.00 4.12 H new ATOM 0 HG LEU A 21 -12.105 1.364 -4.677 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -10.819 2.336 -6.551 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -12.313 3.250 -6.234 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -10.745 3.890 -5.686 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -9.649 1.187 -4.722 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -9.528 2.701 -3.794 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.275 1.263 -3.058 1.00 4.86 H new ATOM 387 N LEU A 22 -12.823 0.102 -2.869 1.00 4.08 N ATOM 388 CA LEU A 22 -13.413 -1.183 -3.219 1.00 4.88 C ATOM 389 C LEU A 22 -13.785 -1.927 -1.942 1.00 5.28 C ATOM 390 O LEU A 22 -13.531 -3.124 -1.801 1.00 6.01 O ATOM 391 CB LEU A 22 -12.430 -2.022 -4.043 1.00 5.46 C ATOM 392 CG LEU A 22 -11.892 -1.352 -5.310 1.00 6.32 C ATOM 393 CD1 LEU A 22 -10.934 -2.284 -6.038 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.036 -0.936 -6.227 1.00 7.00 C ATOM 0 H LEU A 22 -11.806 0.089 -2.793 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.306 -1.012 -3.821 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.586 -2.289 -3.407 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -12.922 -2.952 -4.326 1.00 5.46 H new ATOM 0 HG LEU A 22 -11.346 -0.455 -5.019 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -10.561 -1.793 -6.936 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -10.097 -2.529 -5.384 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -11.457 -3.199 -6.316 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -12.631 -0.462 -7.121 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -13.612 -1.816 -6.512 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -13.684 -0.232 -5.704 1.00 7.00 H new ATOM 406 N THR A 23 -14.369 -1.196 -1.003 1.00 5.18 N ATOM 407 CA THR A 23 -14.759 -1.762 0.278 1.00 5.93 C ATOM 408 C THR A 23 -15.908 -0.974 0.892 1.00 6.53 C ATOM 409 O THR A 23 -15.905 0.256 0.881 1.00 6.88 O ATOM 410 CB THR A 23 -13.572 -1.776 1.257 1.00 6.18 C ATOM 411 OG1 THR A 23 -12.482 -2.504 0.680 1.00 6.08 O ATOM 412 CG2 THR A 23 -13.963 -2.405 2.588 1.00 6.65 C ATOM 0 H THR A 23 -14.584 -0.204 -1.107 1.00 5.18 H new ATOM 0 HA THR A 23 -15.084 -2.787 0.097 1.00 5.93 H new ATOM 0 HB THR A 23 -13.270 -0.745 1.444 1.00 6.18 H new ATOM 0 HG1 THR A 23 -11.790 -2.648 1.358 1.00 6.08 H new ATOM 0 HG21 THR A 23 -13.104 -2.401 3.259 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.776 -1.833 3.036 1.00 6.65 H new ATOM 0 HG23 THR A 23 -14.289 -3.432 2.423 1.00 6.65 H new