USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= -0.0278 (180deg=-0.194) USER MOD Single : A 15 GLN : amide:sc= -1.55! K(o=-1.6!,f=0) USER MOD Single : A 19 MET CE :methyl 136:sc= -2.79! (180deg=-5.41!) USER MOD Single : A 23 THR OG1 : rot 50:sc= 0.0308 USER MOD ----------------------------------------------------------------- ATOM 93 N VAL A 6 11.634 -1.506 -1.349 1.00 1.55 N ATOM 94 CA VAL A 6 11.476 -2.022 -2.707 1.00 1.78 C ATOM 95 C VAL A 6 10.038 -2.412 -3.068 1.00 1.59 C ATOM 96 O VAL A 6 9.650 -3.574 -2.962 1.00 2.17 O ATOM 97 CB VAL A 6 12.403 -3.230 -2.951 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.202 -3.794 -4.353 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.854 -2.832 -2.739 1.00 3.03 C ATOM 0 HA VAL A 6 11.753 -1.192 -3.357 1.00 1.78 H new ATOM 0 HB VAL A 6 12.147 -4.009 -2.233 1.00 2.51 H new ATOM 0 HG11 VAL A 6 12.867 -4.645 -4.502 1.00 3.26 H new ATOM 0 HG12 VAL A 6 11.167 -4.117 -4.471 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.428 -3.024 -5.091 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.497 -3.694 -2.915 1.00 3.03 H new ATOM 0 HG22 VAL A 6 14.118 -2.035 -3.434 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.989 -2.481 -1.716 1.00 3.03 H new ATOM 109 N ALA A 7 9.281 -1.436 -3.560 1.00 1.19 N ATOM 110 CA ALA A 7 7.907 -1.657 -4.021 1.00 1.43 C ATOM 111 C ALA A 7 6.917 -1.931 -2.896 1.00 1.25 C ATOM 112 O ALA A 7 5.858 -1.303 -2.848 1.00 1.76 O ATOM 113 CB ALA A 7 7.873 -2.793 -5.033 1.00 1.84 C ATOM 0 H ALA A 7 9.598 -0.471 -3.652 1.00 1.19 H new ATOM 0 HA ALA A 7 7.588 -0.725 -4.487 1.00 1.43 H new ATOM 0 HB1 ALA A 7 6.848 -2.950 -5.370 1.00 1.84 H new ATOM 0 HB2 ALA A 7 8.501 -2.538 -5.887 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.246 -3.706 -4.568 1.00 1.84 H new ATOM 119 N ASP A 8 7.238 -2.868 -2.007 1.00 0.98 N ATOM 120 CA ASP A 8 6.332 -3.198 -0.908 1.00 1.22 C ATOM 121 C ASP A 8 5.694 -1.924 -0.373 1.00 1.07 C ATOM 122 O ASP A 8 4.509 -1.896 -0.045 1.00 1.30 O ATOM 123 CB ASP A 8 7.062 -3.941 0.211 1.00 1.48 C ATOM 124 CG ASP A 8 6.145 -4.277 1.375 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.396 -3.780 2.494 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.175 -5.034 1.166 1.00 2.85 O ATOM 0 H ASP A 8 8.105 -3.405 -2.024 1.00 0.98 H new ATOM 0 HA ASP A 8 5.554 -3.860 -1.289 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.492 -4.860 -0.187 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.891 -3.330 0.569 1.00 1.48 H new ATOM 131 N LYS A 9 6.487 -0.857 -0.325 1.00 0.92 N ATOM 132 CA LYS A 9 5.996 0.437 0.132 1.00 1.12 C ATOM 133 C LYS A 9 4.878 0.943 -0.775 1.00 1.02 C ATOM 134 O LYS A 9 3.782 1.269 -0.311 1.00 1.60 O ATOM 135 CB LYS A 9 7.127 1.467 0.165 1.00 1.40 C ATOM 136 CG LYS A 9 8.024 1.360 1.388 1.00 2.18 C ATOM 137 CD LYS A 9 8.962 2.557 1.501 1.00 2.82 C ATOM 138 CE LYS A 9 8.191 3.862 1.665 1.00 3.48 C ATOM 139 NZ LYS A 9 9.094 5.027 1.887 1.00 4.01 N ATOM 0 H LYS A 9 7.470 -0.864 -0.597 1.00 0.92 H new ATOM 0 HA LYS A 9 5.605 0.304 1.141 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.736 1.351 -0.731 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.695 2.467 0.130 1.00 1.40 H new ATOM 0 HG2 LYS A 9 7.410 1.292 2.286 1.00 2.18 H new ATOM 0 HG3 LYS A 9 8.609 0.442 1.332 1.00 2.18 H new ATOM 0 HD2 LYS A 9 9.629 2.418 2.352 1.00 2.82 H new ATOM 0 HD3 LYS A 9 9.589 2.614 0.611 1.00 2.82 H new ATOM 0 HE2 LYS A 9 7.586 4.038 0.776 1.00 3.48 H new ATOM 0 HE3 LYS A 9 7.503 3.772 2.506 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 8.526 5.892 1.993 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 9.654 4.873 2.750 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 9.733 5.131 1.073 1.00 4.01 H new ATOM 153 N VAL A 10 5.157 0.989 -2.073 1.00 0.73 N ATOM 154 CA VAL A 10 4.172 1.438 -3.045 1.00 0.90 C ATOM 155 C VAL A 10 2.925 0.582 -2.932 1.00 0.94 C ATOM 156 O VAL A 10 1.800 1.087 -2.864 1.00 1.11 O ATOM 157 CB VAL A 10 4.715 1.357 -4.488 1.00 1.22 C ATOM 158 CG1 VAL A 10 3.663 1.816 -5.488 1.00 1.64 C ATOM 159 CG2 VAL A 10 5.990 2.177 -4.629 1.00 1.71 C ATOM 0 H VAL A 10 6.056 0.721 -2.474 1.00 0.73 H new ATOM 0 HA VAL A 10 3.939 2.481 -2.829 1.00 0.90 H new ATOM 0 HB VAL A 10 4.954 0.316 -4.704 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.068 1.750 -6.498 1.00 1.64 H new ATOM 0 HG12 VAL A 10 2.782 1.179 -5.408 1.00 1.64 H new ATOM 0 HG13 VAL A 10 3.384 2.848 -5.275 1.00 1.64 H new ATOM 0 HG21 VAL A 10 6.356 2.107 -5.653 1.00 1.71 H new ATOM 0 HG22 VAL A 10 5.781 3.219 -4.389 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.747 1.793 -3.946 1.00 1.71 H new ATOM 169 N LEU A 11 3.144 -0.722 -2.886 1.00 1.01 N ATOM 170 CA LEU A 11 2.057 -1.671 -2.754 1.00 1.36 C ATOM 171 C LEU A 11 1.304 -1.417 -1.461 1.00 1.43 C ATOM 172 O LEU A 11 0.086 -1.533 -1.412 1.00 1.92 O ATOM 173 CB LEU A 11 2.590 -3.106 -2.785 1.00 1.65 C ATOM 174 CG LEU A 11 1.548 -4.195 -2.506 1.00 2.03 C ATOM 175 CD1 LEU A 11 0.378 -4.085 -3.474 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.186 -5.574 -2.595 1.00 2.62 C ATOM 0 H LEU A 11 4.070 -1.146 -2.939 1.00 1.01 H new ATOM 0 HA LEU A 11 1.374 -1.541 -3.594 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.033 -3.291 -3.764 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.391 -3.195 -2.051 1.00 1.65 H new ATOM 0 HG LEU A 11 1.167 -4.053 -1.495 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -0.349 -4.868 -3.257 1.00 2.69 H new ATOM 0 HD12 LEU A 11 -0.096 -3.110 -3.363 1.00 2.69 H new ATOM 0 HD13 LEU A 11 0.739 -4.199 -4.496 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.434 -6.337 -2.394 1.00 2.62 H new ATOM 0 HD22 LEU A 11 2.595 -5.722 -3.594 1.00 2.62 H new ATOM 0 HD23 LEU A 11 2.987 -5.652 -1.860 1.00 2.62 H new ATOM 188 N LEU A 12 2.036 -1.071 -0.414 1.00 1.31 N ATOM 189 CA LEU A 12 1.430 -0.807 0.882 1.00 1.58 C ATOM 190 C LEU A 12 0.514 0.411 0.819 1.00 1.48 C ATOM 191 O LEU A 12 -0.692 0.312 1.050 1.00 1.77 O ATOM 192 CB LEU A 12 2.515 -0.574 1.939 1.00 1.75 C ATOM 193 CG LEU A 12 2.018 -0.576 3.387 1.00 2.21 C ATOM 194 CD1 LEU A 12 1.686 -1.993 3.832 1.00 2.77 C ATOM 195 CD2 LEU A 12 3.050 0.054 4.312 1.00 2.77 C ATOM 0 H LEU A 12 3.050 -0.966 -0.436 1.00 1.31 H new ATOM 0 HA LEU A 12 0.836 -1.679 1.157 1.00 1.58 H new ATOM 0 HB2 LEU A 12 3.278 -1.345 1.831 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.998 0.382 1.738 1.00 1.75 H new ATOM 0 HG LEU A 12 1.108 0.022 3.440 1.00 2.21 H new ATOM 0 HD11 LEU A 12 1.334 -1.977 4.864 1.00 2.77 H new ATOM 0 HD12 LEU A 12 0.907 -2.403 3.189 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.579 -2.615 3.763 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.676 0.042 5.336 1.00 2.77 H new ATOM 0 HD22 LEU A 12 3.980 -0.512 4.259 1.00 2.77 H new ATOM 0 HD23 LEU A 12 3.234 1.084 4.005 1.00 2.77 H new ATOM 207 N LEU A 13 1.100 1.564 0.514 1.00 1.19 N ATOM 208 CA LEU A 13 0.345 2.809 0.442 1.00 1.27 C ATOM 209 C LEU A 13 -0.800 2.712 -0.563 1.00 1.16 C ATOM 210 O LEU A 13 -1.905 3.186 -0.297 1.00 1.51 O ATOM 211 CB LEU A 13 1.276 3.985 0.112 1.00 1.35 C ATOM 212 CG LEU A 13 1.934 3.957 -1.272 1.00 1.75 C ATOM 213 CD1 LEU A 13 1.047 4.637 -2.307 1.00 2.27 C ATOM 214 CD2 LEU A 13 3.304 4.618 -1.224 1.00 2.26 C ATOM 0 H LEU A 13 2.095 1.662 0.313 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.099 2.989 1.421 1.00 1.27 H new ATOM 0 HB2 LEU A 13 0.706 4.910 0.202 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.063 4.021 0.865 1.00 1.35 H new ATOM 0 HG LEU A 13 2.063 2.916 -1.567 1.00 1.75 H new ATOM 0 HD11 LEU A 13 1.535 4.605 -3.281 1.00 2.27 H new ATOM 0 HD12 LEU A 13 0.090 4.118 -2.363 1.00 2.27 H new ATOM 0 HD13 LEU A 13 0.881 5.675 -2.018 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.757 4.589 -2.215 1.00 2.26 H new ATOM 0 HD22 LEU A 13 3.197 5.654 -0.904 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.941 4.084 -0.519 1.00 2.26 H new ATOM 226 N LYS A 14 -0.547 2.095 -1.713 1.00 1.02 N ATOM 227 CA LYS A 14 -1.585 1.953 -2.726 1.00 1.30 C ATOM 228 C LYS A 14 -2.622 0.922 -2.302 1.00 1.38 C ATOM 229 O LYS A 14 -3.823 1.189 -2.347 1.00 1.81 O ATOM 230 CB LYS A 14 -0.986 1.572 -4.080 1.00 1.67 C ATOM 231 CG LYS A 14 -0.124 2.668 -4.689 1.00 2.27 C ATOM 232 CD LYS A 14 0.321 2.319 -6.102 1.00 2.79 C ATOM 233 CE LYS A 14 -0.861 2.183 -7.052 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.657 3.438 -7.136 1.00 3.82 N ATOM 0 H LYS A 14 0.355 1.691 -1.964 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.078 2.920 -2.829 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -0.385 0.670 -3.962 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -1.793 1.329 -4.771 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.683 3.603 -4.705 1.00 2.27 H new ATOM 0 HG3 LYS A 14 0.753 2.831 -4.062 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.996 3.091 -6.471 1.00 2.79 H new ATOM 0 HD3 LYS A 14 0.883 1.385 -6.085 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -0.499 1.916 -8.045 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -1.503 1.368 -6.717 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -2.310 3.382 -7.944 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -2.202 3.563 -6.259 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -1.017 4.247 -7.264 1.00 3.82 H new ATOM 248 N GLN A 15 -2.158 -0.248 -1.878 1.00 1.34 N ATOM 249 CA GLN A 15 -3.058 -1.306 -1.439 1.00 1.58 C ATOM 250 C GLN A 15 -4.043 -0.758 -0.419 1.00 1.07 C ATOM 251 O GLN A 15 -5.225 -1.097 -0.445 1.00 1.07 O ATOM 252 CB GLN A 15 -2.272 -2.480 -0.855 1.00 2.44 C ATOM 253 CG GLN A 15 -3.145 -3.610 -0.338 1.00 3.03 C ATOM 254 CD GLN A 15 -2.342 -4.827 0.091 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.894 -5.798 0.603 1.00 3.98 O ATOM 256 NE2 GLN A 15 -1.033 -4.787 -0.120 1.00 3.48 N ATOM 0 H GLN A 15 -1.168 -0.487 -1.829 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.614 -1.672 -2.302 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.602 -2.873 -1.620 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.646 -2.116 -0.040 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -3.732 -3.251 0.508 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.851 -3.902 -1.115 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -0.610 -3.963 -0.548 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.449 -5.580 0.145 1.00 3.48 H new ATOM 265 N LEU A 16 -3.561 0.110 0.464 1.00 1.29 N ATOM 266 CA LEU A 16 -4.429 0.718 1.466 1.00 1.69 C ATOM 267 C LEU A 16 -5.595 1.410 0.771 1.00 1.44 C ATOM 268 O LEU A 16 -6.739 1.353 1.228 1.00 1.64 O ATOM 269 CB LEU A 16 -3.652 1.721 2.323 1.00 2.52 C ATOM 270 CG LEU A 16 -2.691 1.102 3.342 1.00 3.33 C ATOM 271 CD1 LEU A 16 -1.845 2.180 4.002 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.464 0.314 4.391 1.00 3.88 C ATOM 0 H LEU A 16 -2.586 0.406 0.507 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.810 -0.063 2.124 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.083 2.375 1.662 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.366 2.349 2.856 1.00 2.52 H new ATOM 0 HG LEU A 16 -2.025 0.417 2.816 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -1.168 1.721 4.723 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -1.265 2.703 3.242 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -2.495 2.889 4.515 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -2.766 -0.119 5.108 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -4.152 0.980 4.912 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -4.027 -0.483 3.905 1.00 3.88 H new ATOM 284 N ARG A 17 -5.289 2.048 -0.352 1.00 1.58 N ATOM 285 CA ARG A 17 -6.301 2.738 -1.138 1.00 2.19 C ATOM 286 C ARG A 17 -7.168 1.729 -1.878 1.00 1.89 C ATOM 287 O ARG A 17 -8.390 1.844 -1.900 1.00 2.35 O ATOM 288 CB ARG A 17 -5.644 3.695 -2.134 1.00 2.89 C ATOM 289 CG ARG A 17 -4.716 4.702 -1.479 1.00 3.35 C ATOM 290 CD ARG A 17 -4.200 5.719 -2.483 1.00 4.06 C ATOM 291 NE ARG A 17 -3.334 6.719 -1.857 1.00 4.71 N ATOM 292 CZ ARG A 17 -3.739 7.589 -0.929 1.00 5.51 C ATOM 293 NH1 ARG A 17 -5.000 7.600 -0.522 1.00 5.81 N ATOM 294 NH2 ARG A 17 -2.874 8.450 -0.410 1.00 6.32 N ATOM 0 H ARG A 17 -4.346 2.101 -0.738 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.930 3.317 -0.462 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.081 3.116 -2.866 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.421 4.230 -2.680 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -5.244 5.217 -0.677 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -3.875 4.180 -1.023 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -3.649 5.204 -3.270 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -5.044 6.218 -2.960 1.00 4.06 H new ATOM 0 HE ARG A 17 -2.357 6.753 -2.149 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -5.670 6.940 -0.918 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -5.301 8.268 0.188 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -1.902 8.446 -0.720 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -3.180 9.116 0.299 1.00 6.32 H new ATOM 308 N ILE A 18 -6.521 0.733 -2.471 1.00 1.49 N ATOM 309 CA ILE A 18 -7.229 -0.307 -3.204 1.00 1.87 C ATOM 310 C ILE A 18 -8.267 -0.966 -2.308 1.00 1.67 C ATOM 311 O ILE A 18 -9.434 -1.080 -2.673 1.00 2.25 O ATOM 312 CB ILE A 18 -6.258 -1.382 -3.742 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.228 -0.747 -4.683 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.028 -2.486 -4.457 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.210 -1.729 -5.225 1.00 3.38 C ATOM 0 H ILE A 18 -5.507 0.624 -2.458 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.722 0.166 -4.053 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.728 -1.825 -2.899 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.751 -0.282 -5.518 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.705 0.048 -4.151 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.329 -3.235 -4.830 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.724 -2.954 -3.761 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -7.583 -2.060 -5.293 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -3.515 -1.207 -5.883 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -3.660 -2.177 -4.397 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -4.722 -2.511 -5.786 1.00 3.38 H new ATOM 327 N MET A 19 -7.842 -1.377 -1.122 1.00 1.23 N ATOM 328 CA MET A 19 -8.749 -2.003 -0.172 1.00 1.79 C ATOM 329 C MET A 19 -9.918 -1.070 0.112 1.00 2.13 C ATOM 330 O MET A 19 -11.074 -1.491 0.159 1.00 2.78 O ATOM 331 CB MET A 19 -8.018 -2.351 1.126 1.00 2.11 C ATOM 332 CG MET A 19 -6.917 -3.391 0.966 1.00 2.73 C ATOM 333 SD MET A 19 -7.526 -4.984 0.373 1.00 3.57 S ATOM 334 CE MET A 19 -7.685 -4.676 -1.385 1.00 4.32 C ATOM 0 H MET A 19 -6.880 -1.289 -0.796 1.00 1.23 H new ATOM 0 HA MET A 19 -9.127 -2.929 -0.606 1.00 1.79 H new ATOM 0 HB2 MET A 19 -7.584 -1.441 1.540 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.745 -2.717 1.852 1.00 2.11 H new ATOM 0 HG2 MET A 19 -6.168 -3.014 0.270 1.00 2.73 H new ATOM 0 HG3 MET A 19 -6.418 -3.534 1.925 1.00 2.73 H new ATOM 0 HE1 MET A 19 -7.287 -5.525 -1.941 1.00 4.32 H new ATOM 0 HE2 MET A 19 -8.737 -4.539 -1.637 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.129 -3.777 -1.649 1.00 4.32 H new ATOM 344 N ARG A 20 -9.606 0.207 0.280 1.00 2.15 N ATOM 345 CA ARG A 20 -10.620 1.222 0.534 1.00 2.94 C ATOM 346 C ARG A 20 -10.961 1.966 -0.757 1.00 3.25 C ATOM 347 O ARG A 20 -11.284 3.153 -0.737 1.00 3.90 O ATOM 348 CB ARG A 20 -10.139 2.205 1.607 1.00 3.50 C ATOM 349 CG ARG A 20 -10.453 1.782 3.039 1.00 4.14 C ATOM 350 CD ARG A 20 -9.840 0.436 3.412 1.00 5.00 C ATOM 351 NE ARG A 20 -10.575 -0.694 2.843 1.00 5.53 N ATOM 352 CZ ARG A 20 -10.468 -1.945 3.280 1.00 6.35 C ATOM 353 NH1 ARG A 20 -9.685 -2.224 4.311 1.00 6.73 N ATOM 354 NH2 ARG A 20 -11.144 -2.913 2.682 1.00 7.07 N ATOM 0 H ARG A 20 -8.652 0.567 0.245 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.521 0.728 0.899 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.061 2.333 1.507 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.594 3.178 1.421 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -10.086 2.545 3.726 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -11.534 1.731 3.168 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -8.807 0.403 3.067 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.817 0.340 4.498 1.00 5.00 H new ATOM 0 HE ARG A 20 -11.208 -0.511 2.064 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -9.163 -1.478 4.771 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -9.604 -3.184 4.645 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -11.746 -2.699 1.887 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -11.063 -3.873 3.016 1.00 7.07 H new ATOM 368 N LEU A 21 -10.890 1.254 -1.880 1.00 3.12 N ATOM 369 CA LEU A 21 -11.194 1.845 -3.181 1.00 3.84 C ATOM 370 C LEU A 21 -12.571 2.499 -3.154 1.00 4.24 C ATOM 371 O LEU A 21 -12.800 3.530 -3.781 1.00 5.01 O ATOM 372 CB LEU A 21 -11.110 0.780 -4.281 1.00 4.12 C ATOM 373 CG LEU A 21 -11.885 -0.518 -4.014 1.00 4.38 C ATOM 374 CD1 LEU A 21 -13.381 -0.315 -4.208 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.373 -1.637 -4.911 1.00 4.86 C ATOM 0 H LEU A 21 -10.625 0.270 -1.915 1.00 3.12 H new ATOM 0 HA LEU A 21 -10.456 2.617 -3.401 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.476 1.215 -5.211 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.061 0.529 -4.438 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.720 -0.803 -2.975 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -13.904 -1.251 -4.012 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -13.737 0.450 -3.518 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -13.575 0.001 -5.233 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.933 -2.550 -4.709 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -11.504 -1.355 -5.956 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.315 -1.808 -4.711 1.00 4.86 H new ATOM 387 N LEU A 22 -13.464 1.892 -2.390 1.00 4.08 N ATOM 388 CA LEU A 22 -14.823 2.386 -2.216 1.00 4.88 C ATOM 389 C LEU A 22 -15.397 1.800 -0.937 1.00 5.28 C ATOM 390 O LEU A 22 -15.780 2.527 -0.022 1.00 6.01 O ATOM 391 CB LEU A 22 -15.718 2.008 -3.405 1.00 5.46 C ATOM 392 CG LEU A 22 -15.438 2.751 -4.716 1.00 6.32 C ATOM 393 CD1 LEU A 22 -16.335 2.224 -5.828 1.00 6.78 C ATOM 394 CD2 LEU A 22 -15.640 4.251 -4.536 1.00 7.00 C ATOM 0 H LEU A 22 -13.267 1.037 -1.869 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.792 3.474 -2.158 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -15.615 0.938 -3.587 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -16.756 2.185 -3.124 1.00 5.46 H new ATOM 0 HG LEU A 22 -14.399 2.575 -4.995 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -16.123 2.762 -6.752 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -16.145 1.161 -5.976 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -17.380 2.371 -5.553 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -15.436 4.761 -5.478 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -16.669 4.446 -4.233 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -14.959 4.620 -3.769 1.00 7.00 H new ATOM 406 N THR A 23 -15.421 0.474 -0.871 1.00 5.18 N ATOM 407 CA THR A 23 -15.919 -0.223 0.307 1.00 5.93 C ATOM 408 C THR A 23 -17.187 0.430 0.855 1.00 6.53 C ATOM 409 O THR A 23 -17.197 0.966 1.960 1.00 6.88 O ATOM 410 CB THR A 23 -14.844 -0.284 1.407 1.00 6.18 C ATOM 411 OG1 THR A 23 -14.188 0.985 1.515 1.00 6.08 O ATOM 412 CG2 THR A 23 -13.821 -1.368 1.102 1.00 6.65 C ATOM 0 H THR A 23 -15.101 -0.140 -1.620 1.00 5.18 H new ATOM 0 HA THR A 23 -16.166 -1.238 -0.003 1.00 5.93 H new ATOM 0 HB THR A 23 -15.330 -0.524 2.353 1.00 6.18 H new ATOM 0 HG1 THR A 23 -14.859 1.696 1.581 1.00 6.08 H new ATOM 0 HG21 THR A 23 -13.071 -1.393 1.892 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.321 -2.335 1.046 1.00 6.65 H new ATOM 0 HG23 THR A 23 -13.337 -1.154 0.149 1.00 6.65 H new