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+ -140:sc= -3.02! (180deg=-6.02!) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0823 (180deg=-0.431) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.989 F(o=-3.5!,f=-0.99) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0347 USER MOD ----------------------------------------------------------------- ATOM 93 N VAL A 6 10.430 -2.174 -1.853 1.00 1.55 N ATOM 94 CA VAL A 6 10.412 -1.439 -3.103 1.00 1.78 C ATOM 95 C VAL A 6 9.158 -1.827 -3.874 1.00 1.59 C ATOM 96 O VAL A 6 9.129 -1.837 -5.104 1.00 2.17 O ATOM 97 CB VAL A 6 11.673 -1.712 -3.955 1.00 2.51 C ATOM 98 CG1 VAL A 6 11.720 -3.162 -4.412 1.00 3.26 C ATOM 99 CG2 VAL A 6 11.740 -0.760 -5.143 1.00 3.03 C ATOM 0 HA VAL A 6 10.407 -0.372 -2.881 1.00 1.78 H new ATOM 0 HB VAL A 6 12.548 -1.532 -3.330 1.00 2.51 H new ATOM 0 HG11 VAL A 6 12.617 -3.326 -5.009 1.00 3.26 H new ATOM 0 HG12 VAL A 6 11.739 -3.817 -3.541 1.00 3.26 H new ATOM 0 HG13 VAL A 6 10.838 -3.383 -5.013 1.00 3.26 H new ATOM 0 HG21 VAL A 6 12.635 -0.971 -5.728 1.00 3.03 H new ATOM 0 HG22 VAL A 6 10.858 -0.896 -5.768 1.00 3.03 H new ATOM 0 HG23 VAL A 6 11.775 0.268 -4.784 1.00 3.03 H new ATOM 109 N ALA A 7 8.119 -2.147 -3.111 1.00 1.19 N ATOM 110 CA ALA A 7 6.835 -2.543 -3.668 1.00 1.43 C ATOM 111 C ALA A 7 5.726 -2.274 -2.660 1.00 1.25 C ATOM 112 O ALA A 7 4.759 -1.574 -2.961 1.00 1.76 O ATOM 113 CB ALA A 7 6.856 -4.012 -4.062 1.00 1.84 C ATOM 0 H ALA A 7 8.145 -2.139 -2.091 1.00 1.19 H new ATOM 0 HA ALA A 7 6.643 -1.953 -4.564 1.00 1.43 H new ATOM 0 HB1 ALA A 7 5.887 -4.291 -4.477 1.00 1.84 H new ATOM 0 HB2 ALA A 7 7.632 -4.177 -4.809 1.00 1.84 H new ATOM 0 HB3 ALA A 7 7.063 -4.622 -3.183 1.00 1.84 H new ATOM 119 N ASP A 8 5.880 -2.804 -1.446 1.00 0.98 N ATOM 120 CA ASP A 8 4.884 -2.578 -0.403 1.00 1.22 C ATOM 121 C ASP A 8 4.805 -1.087 -0.123 1.00 1.07 C ATOM 122 O ASP A 8 3.721 -0.512 -0.013 1.00 1.30 O ATOM 123 CB ASP A 8 5.231 -3.338 0.882 1.00 1.48 C ATOM 124 CG ASP A 8 6.328 -2.664 1.682 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.114 -2.398 2.883 1.00 2.64 O ATOM 126 OD2 ASP A 8 7.409 -2.405 1.111 1.00 2.85 O ATOM 0 H ASP A 8 6.671 -3.383 -1.165 1.00 0.98 H new ATOM 0 HA ASP A 8 3.920 -2.950 -0.750 1.00 1.22 H new ATOM 0 HB2 ASP A 8 4.337 -3.425 1.500 1.00 1.48 H new ATOM 0 HB3 ASP A 8 5.543 -4.351 0.627 1.00 1.48 H new ATOM 131 N LYS A 9 5.970 -0.457 -0.034 1.00 0.92 N ATOM 132 CA LYS A 9 6.043 0.974 0.202 1.00 1.12 C ATOM 133 C LYS A 9 5.169 1.692 -0.817 1.00 1.02 C ATOM 134 O LYS A 9 4.384 2.577 -0.474 1.00 1.60 O ATOM 135 CB LYS A 9 7.486 1.474 0.083 1.00 1.40 C ATOM 136 CG LYS A 9 8.472 0.743 0.982 1.00 2.18 C ATOM 137 CD LYS A 9 9.906 1.212 0.758 1.00 2.82 C ATOM 138 CE LYS A 9 10.121 2.650 1.209 1.00 3.48 C ATOM 139 NZ LYS A 9 9.392 3.630 0.358 1.00 4.01 N ATOM 0 H LYS A 9 6.876 -0.917 -0.122 1.00 0.92 H new ATOM 0 HA LYS A 9 5.690 1.182 1.212 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.810 1.372 -0.953 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.512 2.537 0.322 1.00 1.40 H new ATOM 0 HG2 LYS A 9 8.198 0.901 2.025 1.00 2.18 H new ATOM 0 HG3 LYS A 9 8.408 -0.329 0.795 1.00 2.18 H new ATOM 0 HD2 LYS A 9 10.589 0.558 1.300 1.00 2.82 H new ATOM 0 HD3 LYS A 9 10.153 1.125 -0.300 1.00 2.82 H new ATOM 0 HE2 LYS A 9 9.792 2.756 2.243 1.00 3.48 H new ATOM 0 HE3 LYS A 9 11.187 2.878 1.189 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 9.991 4.465 0.199 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 9.161 3.191 -0.556 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 8.514 3.919 0.835 1.00 4.01 H new ATOM 153 N VAL A 10 5.299 1.281 -2.076 1.00 0.73 N ATOM 154 CA VAL A 10 4.511 1.866 -3.149 1.00 0.90 C ATOM 155 C VAL A 10 3.037 1.782 -2.791 1.00 0.94 C ATOM 156 O VAL A 10 2.292 2.750 -2.938 1.00 1.11 O ATOM 157 CB VAL A 10 4.757 1.158 -4.497 1.00 1.22 C ATOM 158 CG1 VAL A 10 3.956 1.822 -5.609 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.242 1.147 -4.832 1.00 1.71 C ATOM 0 H VAL A 10 5.942 0.547 -2.374 1.00 0.73 H new ATOM 0 HA VAL A 10 4.816 2.906 -3.262 1.00 0.90 H new ATOM 0 HB VAL A 10 4.420 0.125 -4.408 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.145 1.307 -6.551 1.00 1.64 H new ATOM 0 HG12 VAL A 10 2.893 1.769 -5.373 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.256 2.866 -5.700 1.00 1.64 H new ATOM 0 HG21 VAL A 10 6.396 0.643 -5.786 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.607 2.172 -4.899 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.787 0.618 -4.050 1.00 1.71 H new ATOM 169 N LEU A 11 2.631 0.624 -2.286 1.00 1.01 N ATOM 170 CA LEU A 11 1.251 0.433 -1.871 1.00 1.36 C ATOM 171 C LEU A 11 0.898 1.468 -0.815 1.00 1.43 C ATOM 172 O LEU A 11 -0.162 2.086 -0.865 1.00 1.92 O ATOM 173 CB LEU A 11 1.038 -0.984 -1.326 1.00 1.65 C ATOM 174 CG LEU A 11 -0.346 -1.254 -0.728 1.00 2.03 C ATOM 175 CD1 LEU A 11 -1.436 -1.013 -1.760 1.00 2.69 C ATOM 176 CD2 LEU A 11 -0.425 -2.674 -0.188 1.00 2.62 C ATOM 0 H LEU A 11 3.233 -0.189 -2.155 1.00 1.01 H new ATOM 0 HA LEU A 11 0.598 0.560 -2.735 1.00 1.36 H new ATOM 0 HB2 LEU A 11 1.212 -1.696 -2.133 1.00 1.65 H new ATOM 0 HB3 LEU A 11 1.790 -1.178 -0.561 1.00 1.65 H new ATOM 0 HG LEU A 11 -0.502 -0.561 0.099 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -2.410 -1.211 -1.313 1.00 2.69 H new ATOM 0 HD12 LEU A 11 -1.395 0.023 -2.097 1.00 2.69 H new ATOM 0 HD13 LEU A 11 -1.285 -1.678 -2.611 1.00 2.69 H new ATOM 0 HD21 LEU A 11 -1.415 -2.849 0.233 1.00 2.62 H new ATOM 0 HD22 LEU A 11 -0.245 -3.382 -0.997 1.00 2.62 H new ATOM 0 HD23 LEU A 11 0.328 -2.811 0.588 1.00 2.62 H new ATOM 188 N LEU A 12 1.811 1.671 0.130 1.00 1.31 N ATOM 189 CA LEU A 12 1.607 2.650 1.192 1.00 1.58 C ATOM 190 C LEU A 12 1.360 4.035 0.601 1.00 1.48 C ATOM 191 O LEU A 12 0.551 4.805 1.113 1.00 1.77 O ATOM 192 CB LEU A 12 2.818 2.694 2.131 1.00 1.75 C ATOM 193 CG LEU A 12 3.184 1.362 2.794 1.00 2.21 C ATOM 194 CD1 LEU A 12 4.425 1.519 3.661 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.018 0.837 3.618 1.00 2.77 C ATOM 0 H LEU A 12 2.699 1.171 0.182 1.00 1.31 H new ATOM 0 HA LEU A 12 0.731 2.347 1.766 1.00 1.58 H new ATOM 0 HB2 LEU A 12 3.681 3.049 1.567 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.624 3.428 2.913 1.00 1.75 H new ATOM 0 HG LEU A 12 3.403 0.637 2.010 1.00 2.21 H new ATOM 0 HD11 LEU A 12 4.669 0.563 4.123 1.00 2.77 H new ATOM 0 HD12 LEU A 12 5.261 1.848 3.044 1.00 2.77 H new ATOM 0 HD13 LEU A 12 4.235 2.260 4.438 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.297 -0.110 4.081 1.00 2.77 H new ATOM 0 HD22 LEU A 12 1.766 1.560 4.394 1.00 2.77 H new ATOM 0 HD23 LEU A 12 1.155 0.684 2.970 1.00 2.77 H new ATOM 207 N LEU A 13 2.069 4.346 -0.481 1.00 1.19 N ATOM 208 CA LEU A 13 1.932 5.644 -1.138 1.00 1.27 C ATOM 209 C LEU A 13 0.468 5.970 -1.410 1.00 1.16 C ATOM 210 O LEU A 13 0.051 7.121 -1.296 1.00 1.51 O ATOM 211 CB LEU A 13 2.715 5.676 -2.455 1.00 1.35 C ATOM 212 CG LEU A 13 4.220 5.416 -2.334 1.00 1.75 C ATOM 213 CD1 LEU A 13 4.872 5.418 -3.710 1.00 2.27 C ATOM 214 CD2 LEU A 13 4.872 6.455 -1.434 1.00 2.26 C ATOM 0 H LEU A 13 2.743 3.719 -0.921 1.00 1.19 H new ATOM 0 HA LEU A 13 2.341 6.395 -0.462 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.289 4.933 -3.129 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.569 6.650 -2.921 1.00 1.35 H new ATOM 0 HG LEU A 13 4.364 4.434 -1.884 1.00 1.75 H new ATOM 0 HD11 LEU A 13 5.941 5.232 -3.606 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.426 4.637 -4.325 1.00 2.27 H new ATOM 0 HD13 LEU A 13 4.717 6.387 -4.185 1.00 2.27 H new ATOM 0 HD21 LEU A 13 5.941 6.253 -1.360 1.00 2.26 H new ATOM 0 HD22 LEU A 13 4.718 7.449 -1.855 1.00 2.26 H new ATOM 0 HD23 LEU A 13 4.425 6.408 -0.441 1.00 2.26 H new ATOM 226 N LYS A 14 -0.308 4.955 -1.781 1.00 1.02 N ATOM 227 CA LYS A 14 -1.721 5.148 -2.082 1.00 1.30 C ATOM 228 C LYS A 14 -2.561 4.015 -1.506 1.00 1.38 C ATOM 229 O LYS A 14 -3.591 3.634 -2.071 1.00 1.81 O ATOM 230 CB LYS A 14 -1.927 5.234 -3.597 1.00 1.67 C ATOM 231 CG LYS A 14 -1.094 6.317 -4.273 1.00 2.27 C ATOM 232 CD LYS A 14 -1.544 7.719 -3.885 1.00 2.79 C ATOM 233 CE LYS A 14 -2.946 8.026 -4.395 1.00 3.38 C ATOM 234 NZ LYS A 14 -3.057 7.837 -5.868 1.00 3.82 N ATOM 0 H LYS A 14 0.018 3.994 -1.880 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.044 6.082 -1.621 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.682 4.270 -4.042 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -2.982 5.420 -3.800 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.046 6.187 -4.004 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.162 6.202 -5.355 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -1.522 7.820 -2.800 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.843 8.450 -4.288 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -3.665 7.380 -3.891 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -3.208 9.053 -4.140 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -3.919 8.304 -6.214 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -2.226 8.254 -6.335 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -3.103 6.821 -6.085 1.00 3.82 H new ATOM 248 N GLN A 15 -2.122 3.488 -0.371 1.00 1.34 N ATOM 249 CA GLN A 15 -2.836 2.404 0.288 1.00 1.58 C ATOM 250 C GLN A 15 -4.245 2.848 0.653 1.00 1.07 C ATOM 251 O GLN A 15 -5.137 2.028 0.838 1.00 1.07 O ATOM 252 CB GLN A 15 -2.087 1.942 1.542 1.00 2.44 C ATOM 253 CG GLN A 15 -1.874 3.042 2.573 1.00 3.03 C ATOM 254 CD GLN A 15 -1.137 2.561 3.812 1.00 3.39 C ATOM 255 OE1 GLN A 15 -0.858 1.268 3.880 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -0.832 3.346 4.706 1.00 3.48 N flip ATOM 0 H GLN A 15 -1.277 3.793 0.111 1.00 1.34 H new ATOM 0 HA GLN A 15 -2.897 1.564 -0.404 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -2.642 1.126 2.005 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.117 1.541 1.247 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.312 3.856 2.116 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.842 3.448 2.868 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -1.064 4.335 4.617 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.347 3.009 5.537 1.00 3.48 H new ATOM 265 N LEU A 16 -4.436 4.155 0.765 1.00 1.29 N ATOM 266 CA LEU A 16 -5.737 4.706 1.120 1.00 1.69 C ATOM 267 C LEU A 16 -6.850 4.053 0.309 1.00 1.44 C ATOM 268 O LEU A 16 -7.764 3.439 0.865 1.00 1.64 O ATOM 269 CB LEU A 16 -5.746 6.224 0.897 1.00 2.52 C ATOM 270 CG LEU A 16 -7.068 6.936 1.221 1.00 3.33 C ATOM 271 CD1 LEU A 16 -8.154 6.567 0.217 1.00 4.10 C ATOM 272 CD2 LEU A 16 -7.518 6.606 2.637 1.00 3.88 C ATOM 0 H LEU A 16 -3.708 4.853 0.615 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.917 4.497 2.175 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -4.957 6.667 1.505 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.494 6.421 -0.145 1.00 2.52 H new ATOM 0 HG LEU A 16 -6.896 8.010 1.150 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -9.078 7.086 0.473 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -7.838 6.860 -0.784 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -8.324 5.491 0.244 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -8.456 7.119 2.849 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -7.663 5.530 2.731 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -6.757 6.933 3.346 1.00 3.88 H new ATOM 284 N ARG A 17 -6.773 4.193 -1.008 1.00 1.58 N ATOM 285 CA ARG A 17 -7.781 3.623 -1.885 1.00 2.19 C ATOM 286 C ARG A 17 -7.522 2.141 -2.121 1.00 1.89 C ATOM 287 O ARG A 17 -8.408 1.312 -1.945 1.00 2.35 O ATOM 288 CB ARG A 17 -7.815 4.364 -3.223 1.00 2.89 C ATOM 289 CG ARG A 17 -8.993 3.968 -4.099 1.00 3.35 C ATOM 290 CD ARG A 17 -8.895 4.573 -5.491 1.00 4.06 C ATOM 291 NE ARG A 17 -10.005 4.147 -6.343 1.00 4.71 N ATOM 292 CZ ARG A 17 -11.267 4.520 -6.158 1.00 5.51 C ATOM 293 NH1 ARG A 17 -11.568 5.409 -5.222 1.00 5.81 N ATOM 294 NH2 ARG A 17 -12.226 4.023 -6.923 1.00 6.32 N ATOM 0 H ARG A 17 -6.026 4.694 -1.488 1.00 1.58 H new ATOM 0 HA ARG A 17 -8.749 3.734 -1.396 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -7.855 5.437 -3.035 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.888 4.169 -3.762 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -9.037 2.882 -4.178 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -9.921 4.292 -3.627 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -8.890 5.660 -5.416 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -7.950 4.280 -5.950 1.00 4.06 H new ATOM 0 HE ARG A 17 -9.798 3.527 -7.126 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -10.830 5.808 -4.642 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -12.537 5.694 -5.082 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -11.997 3.352 -7.656 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -13.194 4.311 -6.779 1.00 6.32 H new ATOM 308 N ILE A 18 -6.302 1.810 -2.522 1.00 1.49 N ATOM 309 CA ILE A 18 -5.941 0.424 -2.790 1.00 1.87 C ATOM 310 C ILE A 18 -6.390 -0.496 -1.656 1.00 1.67 C ATOM 311 O ILE A 18 -6.918 -1.579 -1.899 1.00 2.25 O ATOM 312 CB ILE A 18 -4.423 0.264 -3.015 1.00 2.26 C ATOM 313 CG1 ILE A 18 -3.951 1.201 -4.133 1.00 2.76 C ATOM 314 CG2 ILE A 18 -4.093 -1.185 -3.356 1.00 3.01 C ATOM 315 CD1 ILE A 18 -2.454 1.172 -4.367 1.00 3.38 C ATOM 0 H ILE A 18 -5.547 2.480 -2.669 1.00 1.49 H new ATOM 0 HA ILE A 18 -6.459 0.136 -3.705 1.00 1.87 H new ATOM 0 HB ILE A 18 -3.900 0.532 -2.097 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -4.459 0.931 -5.059 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.251 2.220 -3.890 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -3.019 -1.286 -3.513 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -4.403 -1.832 -2.535 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -4.621 -1.474 -4.265 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -2.198 1.861 -5.172 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -1.937 1.472 -3.455 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -2.148 0.163 -4.642 1.00 3.38 H new ATOM 327 N MET A 19 -6.183 -0.056 -0.419 1.00 1.23 N ATOM 328 CA MET A 19 -6.572 -0.845 0.747 1.00 1.79 C ATOM 329 C MET A 19 -8.044 -1.239 0.671 1.00 2.13 C ATOM 330 O MET A 19 -8.424 -2.341 1.063 1.00 2.78 O ATOM 331 CB MET A 19 -6.314 -0.068 2.040 1.00 2.11 C ATOM 332 CG MET A 19 -6.716 -0.824 3.296 1.00 2.73 C ATOM 333 SD MET A 19 -5.786 -2.354 3.512 1.00 3.57 S ATOM 334 CE MET A 19 -6.579 -3.027 4.970 1.00 4.32 C ATOM 0 H MET A 19 -5.749 0.840 -0.197 1.00 1.23 H new ATOM 0 HA MET A 19 -5.965 -1.750 0.751 1.00 1.79 H new ATOM 0 HB2 MET A 19 -5.254 0.180 2.099 1.00 2.11 H new ATOM 0 HB3 MET A 19 -6.861 0.874 2.003 1.00 2.11 H new ATOM 0 HG2 MET A 19 -6.563 -0.184 4.165 1.00 2.73 H new ATOM 0 HG3 MET A 19 -7.781 -1.053 3.252 1.00 2.73 H new ATOM 0 HE1 MET A 19 -6.114 -3.977 5.231 1.00 4.32 H new ATOM 0 HE2 MET A 19 -6.468 -2.329 5.799 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.638 -3.185 4.768 1.00 4.32 H new ATOM 344 N ARG A 20 -8.869 -0.331 0.163 1.00 2.15 N ATOM 345 CA ARG A 20 -10.298 -0.594 0.037 1.00 2.94 C ATOM 346 C ARG A 20 -10.635 -1.056 -1.376 1.00 3.25 C ATOM 347 O ARG A 20 -11.693 -0.728 -1.912 1.00 3.90 O ATOM 348 CB ARG A 20 -11.113 0.650 0.411 1.00 3.50 C ATOM 349 CG ARG A 20 -10.936 1.823 -0.542 1.00 4.14 C ATOM 350 CD ARG A 20 -11.573 3.085 0.008 1.00 5.00 C ATOM 351 NE ARG A 20 -10.816 3.613 1.141 1.00 5.53 N ATOM 352 CZ ARG A 20 -11.215 4.628 1.899 1.00 6.35 C ATOM 353 NH1 ARG A 20 -12.372 5.226 1.667 1.00 6.73 N ATOM 354 NH2 ARG A 20 -10.454 5.043 2.897 1.00 7.07 N ATOM 0 H ARG A 20 -8.576 0.589 -0.167 1.00 2.15 H new ATOM 0 HA ARG A 20 -10.562 -1.393 0.730 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -12.169 0.381 0.446 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.831 0.967 1.415 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -9.874 1.996 -0.715 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -11.381 1.580 -1.507 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -11.629 3.839 -0.778 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -12.596 2.873 0.319 1.00 5.00 H new ATOM 0 HE ARG A 20 -9.923 3.173 1.364 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -12.966 4.908 0.901 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -12.670 6.005 2.254 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -9.562 4.584 3.084 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -10.758 5.822 3.480 1.00 7.07 H new ATOM 368 N LEU A 21 -9.725 -1.821 -1.970 1.00 3.12 N ATOM 369 CA LEU A 21 -9.917 -2.337 -3.320 1.00 3.84 C ATOM 370 C LEU A 21 -9.529 -3.809 -3.397 1.00 4.24 C ATOM 371 O LEU A 21 -9.233 -4.334 -4.470 1.00 5.01 O ATOM 372 CB LEU A 21 -9.106 -1.514 -4.325 1.00 4.12 C ATOM 373 CG LEU A 21 -9.546 -0.054 -4.473 1.00 4.38 C ATOM 374 CD1 LEU A 21 -8.566 0.716 -5.346 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.953 0.027 -5.053 1.00 4.86 C ATOM 0 H LEU A 21 -8.845 -2.098 -1.536 1.00 3.12 H new ATOM 0 HA LEU A 21 -10.974 -2.251 -3.573 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -8.058 -1.533 -4.025 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -9.168 -1.997 -5.300 1.00 4.12 H new ATOM 0 HG LEU A 21 -9.555 0.401 -3.482 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -8.896 1.751 -5.439 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -7.576 0.691 -4.891 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -8.523 0.259 -6.335 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.247 1.072 -5.150 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.970 -0.447 -6.034 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -11.650 -0.486 -4.390 1.00 4.86 H new ATOM 387 N LEU A 22 -9.565 -4.474 -2.247 1.00 4.08 N ATOM 388 CA LEU A 22 -9.252 -5.897 -2.173 1.00 4.88 C ATOM 389 C LEU A 22 -10.540 -6.699 -2.284 1.00 5.28 C ATOM 390 O LEU A 22 -10.652 -7.625 -3.086 1.00 6.01 O ATOM 391 CB LEU A 22 -8.537 -6.228 -0.858 1.00 5.46 C ATOM 392 CG LEU A 22 -7.093 -5.727 -0.753 1.00 6.32 C ATOM 393 CD1 LEU A 22 -7.025 -4.221 -0.959 1.00 6.78 C ATOM 394 CD2 LEU A 22 -6.494 -6.110 0.594 1.00 7.00 C ATOM 0 H LEU A 22 -9.808 -4.050 -1.352 1.00 4.08 H new ATOM 0 HA LEU A 22 -8.586 -6.157 -2.995 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -9.112 -5.804 -0.035 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -8.539 -7.310 -0.725 1.00 5.46 H new ATOM 0 HG LEU A 22 -6.509 -6.203 -1.541 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -5.990 -3.889 -0.880 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -7.412 -3.971 -1.947 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -7.625 -3.722 -0.198 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -5.468 -5.747 0.652 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -7.083 -5.663 1.395 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -6.501 -7.195 0.700 1.00 7.00 H new ATOM 406 N THR A 23 -11.519 -6.313 -1.480 1.00 5.18 N ATOM 407 CA THR A 23 -12.817 -6.957 -1.473 1.00 5.93 C ATOM 408 C THR A 23 -13.669 -6.472 -2.647 1.00 6.53 C ATOM 409 O THR A 23 -14.828 -6.096 -2.479 1.00 6.88 O ATOM 410 CB THR A 23 -13.544 -6.683 -0.143 1.00 6.18 C ATOM 411 OG1 THR A 23 -13.446 -5.289 0.185 1.00 6.08 O ATOM 412 CG2 THR A 23 -12.943 -7.518 0.981 1.00 6.65 C ATOM 0 H THR A 23 -11.433 -5.544 -0.815 1.00 5.18 H new ATOM 0 HA THR A 23 -12.665 -8.031 -1.577 1.00 5.93 H new ATOM 0 HB THR A 23 -14.592 -6.958 -0.258 1.00 6.18 H new ATOM 0 HG1 THR A 23 -13.911 -5.118 1.031 1.00 6.08 H new ATOM 0 HG21 THR A 23 -13.471 -7.309 1.912 1.00 6.65 H new ATOM 0 HG22 THR A 23 -13.039 -8.576 0.739 1.00 6.65 H new ATOM 0 HG23 THR A 23 -11.889 -7.266 1.098 1.00 6.65 H new