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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -5.14! C(o=-5.1!,f=-6.4!) USER MOD Single : A 19 MET CE :methyl 166:sc= -0.0716 (180deg=-0.4) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0303 USER MOD ----------------------------------------------------------------- ATOM 93 N VAL A 6 11.262 -2.320 -1.116 1.00 1.55 N ATOM 94 CA VAL A 6 10.946 -1.357 -2.169 1.00 1.78 C ATOM 95 C VAL A 6 9.847 -1.866 -3.103 1.00 1.59 C ATOM 96 O VAL A 6 9.996 -1.863 -4.323 1.00 2.17 O ATOM 97 CB VAL A 6 12.202 -1.003 -2.994 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.761 -2.239 -3.693 1.00 3.26 C ATOM 99 CG2 VAL A 6 11.892 0.105 -3.998 1.00 3.03 C ATOM 0 HA VAL A 6 10.580 -0.460 -1.669 1.00 1.78 H new ATOM 0 HB VAL A 6 12.967 -0.634 -2.310 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.645 -1.963 -4.268 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.031 -2.987 -2.948 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.006 -2.650 -4.363 1.00 3.26 H new ATOM 0 HG21 VAL A 6 12.790 0.340 -4.569 1.00 3.03 H new ATOM 0 HG22 VAL A 6 11.107 -0.228 -4.677 1.00 3.03 H new ATOM 0 HG23 VAL A 6 11.558 0.995 -3.466 1.00 3.03 H new ATOM 109 N ALA A 7 8.741 -2.282 -2.520 1.00 1.19 N ATOM 110 CA ALA A 7 7.604 -2.776 -3.282 1.00 1.43 C ATOM 111 C ALA A 7 6.357 -2.712 -2.421 1.00 1.25 C ATOM 112 O ALA A 7 5.406 -2.002 -2.737 1.00 1.76 O ATOM 113 CB ALA A 7 7.854 -4.199 -3.762 1.00 1.84 C ATOM 0 H ALA A 7 8.602 -2.289 -1.510 1.00 1.19 H new ATOM 0 HA ALA A 7 7.464 -2.149 -4.162 1.00 1.43 H new ATOM 0 HB1 ALA A 7 6.991 -4.548 -4.329 1.00 1.84 H new ATOM 0 HB2 ALA A 7 8.739 -4.218 -4.398 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.011 -4.851 -2.902 1.00 1.84 H new ATOM 119 N ASP A 8 6.386 -3.427 -1.308 1.00 0.98 N ATOM 120 CA ASP A 8 5.265 -3.430 -0.378 1.00 1.22 C ATOM 121 C ASP A 8 4.858 -1.993 -0.055 1.00 1.07 C ATOM 122 O ASP A 8 3.690 -1.613 -0.178 1.00 1.30 O ATOM 123 CB ASP A 8 5.666 -4.174 0.900 1.00 1.48 C ATOM 124 CG ASP A 8 4.578 -4.176 1.959 1.00 2.15 C ATOM 125 OD1 ASP A 8 4.184 -3.083 2.406 1.00 2.64 O ATOM 126 OD2 ASP A 8 4.147 -5.274 2.364 1.00 2.85 O ATOM 0 H ASP A 8 7.172 -4.013 -1.025 1.00 0.98 H new ATOM 0 HA ASP A 8 4.414 -3.938 -0.831 1.00 1.22 H new ATOM 0 HB2 ASP A 8 5.921 -5.204 0.648 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.565 -3.715 1.313 1.00 1.48 H new ATOM 131 N LYS A 9 5.844 -1.194 0.341 1.00 0.92 N ATOM 132 CA LYS A 9 5.615 0.206 0.676 1.00 1.12 C ATOM 133 C LYS A 9 5.010 0.961 -0.503 1.00 1.02 C ATOM 134 O LYS A 9 4.238 1.902 -0.318 1.00 1.60 O ATOM 135 CB LYS A 9 6.924 0.870 1.118 1.00 1.40 C ATOM 136 CG LYS A 9 7.985 0.939 0.028 1.00 2.18 C ATOM 137 CD LYS A 9 9.330 1.403 0.577 1.00 2.82 C ATOM 138 CE LYS A 9 9.252 2.800 1.179 1.00 3.48 C ATOM 139 NZ LYS A 9 10.561 3.234 1.743 1.00 4.01 N ATOM 0 H LYS A 9 6.814 -1.495 0.438 1.00 0.92 H new ATOM 0 HA LYS A 9 4.905 0.243 1.502 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.707 1.881 1.464 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.328 0.322 1.969 1.00 1.40 H new ATOM 0 HG2 LYS A 9 8.099 -0.043 -0.431 1.00 2.18 H new ATOM 0 HG3 LYS A 9 7.657 1.622 -0.756 1.00 2.18 H new ATOM 0 HD2 LYS A 9 9.673 0.700 1.336 1.00 2.82 H new ATOM 0 HD3 LYS A 9 10.070 1.394 -0.223 1.00 2.82 H new ATOM 0 HE2 LYS A 9 8.933 3.508 0.414 1.00 3.48 H new ATOM 0 HE3 LYS A 9 8.495 2.816 1.963 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 10.467 4.189 2.143 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 10.853 2.573 2.491 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 11.278 3.243 0.989 1.00 4.01 H new ATOM 153 N VAL A 10 5.356 0.545 -1.717 1.00 0.73 N ATOM 154 CA VAL A 10 4.835 1.193 -2.913 1.00 0.90 C ATOM 155 C VAL A 10 3.312 1.158 -2.903 1.00 0.94 C ATOM 156 O VAL A 10 2.653 2.153 -3.195 1.00 1.11 O ATOM 157 CB VAL A 10 5.361 0.531 -4.205 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.861 1.277 -5.435 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.882 0.470 -4.193 1.00 1.71 C ATOM 0 H VAL A 10 5.991 -0.233 -1.897 1.00 0.73 H new ATOM 0 HA VAL A 10 5.182 2.226 -2.903 1.00 0.90 H new ATOM 0 HB VAL A 10 4.978 -0.489 -4.248 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.243 0.794 -6.334 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.771 1.263 -5.451 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.210 2.309 -5.401 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.235 0.000 -5.111 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.286 1.480 -4.124 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.216 -0.114 -3.335 1.00 1.71 H new ATOM 169 N LEU A 11 2.756 0.011 -2.540 1.00 1.01 N ATOM 170 CA LEU A 11 1.308 -0.137 -2.472 1.00 1.36 C ATOM 171 C LEU A 11 0.742 0.806 -1.417 1.00 1.43 C ATOM 172 O LEU A 11 -0.321 1.412 -1.596 1.00 1.92 O ATOM 173 CB LEU A 11 0.926 -1.584 -2.148 1.00 1.65 C ATOM 174 CG LEU A 11 1.250 -2.611 -3.241 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.746 -2.668 -3.507 1.00 2.69 C ATOM 176 CD2 LEU A 11 0.725 -3.987 -2.853 1.00 2.62 C ATOM 0 H LEU A 11 3.281 -0.827 -2.289 1.00 1.01 H new ATOM 0 HA LEU A 11 0.885 0.118 -3.444 1.00 1.36 H new ATOM 0 HB2 LEU A 11 1.437 -1.880 -1.232 1.00 1.65 H new ATOM 0 HB3 LEU A 11 -0.144 -1.622 -1.943 1.00 1.65 H new ATOM 0 HG LEU A 11 0.754 -2.296 -4.159 1.00 2.03 H new ATOM 0 HD11 LEU A 11 2.949 -3.403 -4.286 1.00 2.69 H new ATOM 0 HD12 LEU A 11 3.095 -1.688 -3.833 1.00 2.69 H new ATOM 0 HD13 LEU A 11 3.267 -2.953 -2.593 1.00 2.69 H new ATOM 0 HD21 LEU A 11 0.964 -4.703 -3.640 1.00 2.62 H new ATOM 0 HD22 LEU A 11 1.191 -4.304 -1.920 1.00 2.62 H new ATOM 0 HD23 LEU A 11 -0.356 -3.940 -2.721 1.00 2.62 H new ATOM 188 N LEU A 12 1.473 0.933 -0.315 1.00 1.31 N ATOM 189 CA LEU A 12 1.070 1.801 0.783 1.00 1.58 C ATOM 190 C LEU A 12 0.958 3.253 0.318 1.00 1.48 C ATOM 191 O LEU A 12 0.320 4.080 0.969 1.00 1.77 O ATOM 192 CB LEU A 12 2.063 1.688 1.943 1.00 1.75 C ATOM 193 CG LEU A 12 2.268 0.269 2.486 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.255 0.275 3.646 1.00 2.77 C ATOM 195 CD2 LEU A 12 0.940 -0.339 2.916 1.00 2.77 C ATOM 0 H LEU A 12 2.353 0.442 -0.159 1.00 1.31 H new ATOM 0 HA LEU A 12 0.088 1.478 1.129 1.00 1.58 H new ATOM 0 HB2 LEU A 12 3.027 2.078 1.616 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.721 2.326 2.758 1.00 1.75 H new ATOM 0 HG LEU A 12 2.683 -0.345 1.687 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.387 -0.741 4.017 1.00 2.77 H new ATOM 0 HD12 LEU A 12 4.215 0.664 3.305 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.871 0.907 4.447 1.00 2.77 H new ATOM 0 HD21 LEU A 12 1.108 -1.346 3.298 1.00 2.77 H new ATOM 0 HD22 LEU A 12 0.494 0.276 3.698 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.266 -0.383 2.060 1.00 2.77 H new ATOM 207 N LEU A 13 1.596 3.557 -0.806 1.00 1.19 N ATOM 208 CA LEU A 13 1.582 4.907 -1.356 1.00 1.27 C ATOM 209 C LEU A 13 0.174 5.343 -1.762 1.00 1.16 C ATOM 210 O LEU A 13 -0.111 6.540 -1.821 1.00 1.51 O ATOM 211 CB LEU A 13 2.520 5.007 -2.563 1.00 1.35 C ATOM 212 CG LEU A 13 3.999 4.737 -2.264 1.00 1.75 C ATOM 213 CD1 LEU A 13 4.813 4.730 -3.551 1.00 2.27 C ATOM 214 CD2 LEU A 13 4.546 5.777 -1.295 1.00 2.26 C ATOM 0 H LEU A 13 2.131 2.885 -1.356 1.00 1.19 H new ATOM 0 HA LEU A 13 1.930 5.577 -0.569 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.185 4.301 -3.323 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.429 6.005 -2.992 1.00 1.35 H new ATOM 0 HG LEU A 13 4.081 3.754 -1.799 1.00 1.75 H new ATOM 0 HD11 LEU A 13 5.860 4.537 -3.318 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.439 3.950 -4.214 1.00 2.27 H new ATOM 0 HD13 LEU A 13 4.724 5.698 -4.043 1.00 2.27 H new ATOM 0 HD21 LEU A 13 5.597 5.570 -1.094 1.00 2.26 H new ATOM 0 HD22 LEU A 13 4.449 6.770 -1.734 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.983 5.737 -0.362 1.00 2.26 H new ATOM 226 N LYS A 14 -0.703 4.386 -2.062 1.00 1.02 N ATOM 227 CA LYS A 14 -2.060 4.737 -2.482 1.00 1.30 C ATOM 228 C LYS A 14 -3.016 3.544 -2.450 1.00 1.38 C ATOM 229 O LYS A 14 -4.204 3.706 -2.168 1.00 1.81 O ATOM 230 CB LYS A 14 -2.027 5.322 -3.900 1.00 1.67 C ATOM 231 CG LYS A 14 -3.381 5.799 -4.417 1.00 2.27 C ATOM 232 CD LYS A 14 -3.648 7.263 -4.084 1.00 2.79 C ATOM 233 CE LYS A 14 -3.629 7.529 -2.587 1.00 3.38 C ATOM 234 NZ LYS A 14 -4.029 8.928 -2.272 1.00 3.82 N ATOM 0 H LYS A 14 -0.507 3.386 -2.024 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.433 5.474 -1.771 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.329 6.159 -3.918 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -1.637 4.567 -4.582 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -3.423 5.662 -5.497 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -4.169 5.182 -3.986 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.898 7.886 -4.571 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -4.617 7.554 -4.490 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -4.304 6.836 -2.085 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -2.629 7.339 -2.196 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -4.004 9.073 -1.242 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -3.370 9.589 -2.730 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -4.993 9.101 -2.623 1.00 3.82 H new ATOM 248 N GLN A 15 -2.506 2.357 -2.763 1.00 1.34 N ATOM 249 CA GLN A 15 -3.328 1.148 -2.798 1.00 1.58 C ATOM 250 C GLN A 15 -4.336 1.101 -1.645 1.00 1.07 C ATOM 251 O GLN A 15 -5.395 0.481 -1.767 1.00 1.07 O ATOM 252 CB GLN A 15 -2.450 -0.102 -2.787 1.00 2.44 C ATOM 253 CG GLN A 15 -3.226 -1.386 -3.032 1.00 3.03 C ATOM 254 CD GLN A 15 -2.324 -2.581 -3.261 1.00 3.39 C ATOM 255 OE1 GLN A 15 -1.542 -2.610 -4.210 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.426 -3.574 -2.394 1.00 3.48 N ATOM 0 H GLN A 15 -1.525 2.204 -2.997 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.896 1.174 -3.728 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.678 -0.002 -3.550 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.941 -0.171 -1.826 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -3.873 -1.583 -2.177 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.874 -1.254 -3.898 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -3.088 -3.510 -1.620 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -1.843 -4.404 -2.499 1.00 3.48 H new ATOM 265 N LEU A 16 -4.018 1.760 -0.534 1.00 1.29 N ATOM 266 CA LEU A 16 -4.920 1.782 0.615 1.00 1.69 C ATOM 267 C LEU A 16 -6.342 2.098 0.169 1.00 1.44 C ATOM 268 O LEU A 16 -7.302 1.477 0.621 1.00 1.64 O ATOM 269 CB LEU A 16 -4.470 2.809 1.660 1.00 2.52 C ATOM 270 CG LEU A 16 -3.250 2.413 2.498 1.00 3.33 C ATOM 271 CD1 LEU A 16 -3.459 1.053 3.148 1.00 4.10 C ATOM 272 CD2 LEU A 16 -1.991 2.418 1.649 1.00 3.88 C ATOM 0 H LEU A 16 -3.151 2.281 -0.405 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.894 0.792 1.071 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -4.248 3.746 1.150 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.304 3.003 2.335 1.00 2.52 H new ATOM 0 HG LEU A 16 -3.128 3.151 3.291 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -2.580 0.793 3.738 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -4.334 1.091 3.797 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.613 0.300 2.375 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -1.137 2.134 2.263 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.101 1.707 0.830 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -1.830 3.417 1.243 1.00 3.88 H new ATOM 284 N ARG A 17 -6.480 3.061 -0.730 1.00 1.58 N ATOM 285 CA ARG A 17 -7.795 3.426 -1.228 1.00 2.19 C ATOM 286 C ARG A 17 -8.396 2.255 -1.994 1.00 1.89 C ATOM 287 O ARG A 17 -9.583 1.959 -1.869 1.00 2.35 O ATOM 288 CB ARG A 17 -7.728 4.666 -2.125 1.00 2.89 C ATOM 289 CG ARG A 17 -7.068 4.430 -3.476 1.00 3.35 C ATOM 290 CD ARG A 17 -7.076 5.694 -4.322 1.00 4.06 C ATOM 291 NE ARG A 17 -8.435 6.177 -4.570 1.00 4.71 N ATOM 292 CZ ARG A 17 -9.327 5.538 -5.320 1.00 5.51 C ATOM 293 NH1 ARG A 17 -8.978 4.443 -5.977 1.00 5.81 N ATOM 294 NH2 ARG A 17 -10.557 6.012 -5.437 1.00 6.32 N ATOM 0 H ARG A 17 -5.707 3.597 -1.125 1.00 1.58 H new ATOM 0 HA ARG A 17 -8.429 3.667 -0.375 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -8.740 5.036 -2.288 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -7.183 5.450 -1.600 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -6.041 4.095 -3.328 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -7.591 3.633 -4.004 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -6.501 6.471 -3.819 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -6.582 5.497 -5.273 1.00 4.06 H new ATOM 0 HE ARG A 17 -8.715 7.059 -4.141 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -8.024 4.089 -5.908 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -9.663 3.953 -6.552 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -10.822 6.869 -4.951 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -11.240 5.520 -6.013 1.00 6.32 H new ATOM 308 N ILE A 18 -7.562 1.584 -2.780 1.00 1.49 N ATOM 309 CA ILE A 18 -8.013 0.444 -3.563 1.00 1.87 C ATOM 310 C ILE A 18 -8.618 -0.624 -2.663 1.00 1.67 C ATOM 311 O ILE A 18 -9.744 -1.065 -2.887 1.00 2.25 O ATOM 312 CB ILE A 18 -6.860 -0.168 -4.386 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.227 0.901 -5.282 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.367 -1.338 -5.221 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.062 0.396 -6.108 1.00 3.38 C ATOM 0 H ILE A 18 -6.574 1.810 -2.891 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.775 0.808 -4.252 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.099 -0.541 -3.701 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.990 1.298 -5.952 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.887 1.729 -4.659 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.542 -1.759 -5.796 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.779 -2.103 -4.563 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.143 -0.989 -5.902 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.667 1.210 -6.716 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.280 0.025 -5.445 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.400 -0.411 -6.758 1.00 3.38 H new ATOM 327 N MET A 19 -7.878 -1.029 -1.633 1.00 1.23 N ATOM 328 CA MET A 19 -8.377 -2.045 -0.708 1.00 1.79 C ATOM 329 C MET A 19 -9.704 -1.598 -0.102 1.00 2.13 C ATOM 330 O MET A 19 -10.638 -2.390 0.034 1.00 2.78 O ATOM 331 CB MET A 19 -7.362 -2.345 0.401 1.00 2.11 C ATOM 332 CG MET A 19 -6.976 -1.135 1.232 1.00 2.73 C ATOM 333 SD MET A 19 -5.985 -1.559 2.677 1.00 3.57 S ATOM 334 CE MET A 19 -4.564 -2.335 1.909 1.00 4.32 C ATOM 0 H MET A 19 -6.945 -0.676 -1.419 1.00 1.23 H new ATOM 0 HA MET A 19 -8.532 -2.964 -1.274 1.00 1.79 H new ATOM 0 HB2 MET A 19 -7.775 -3.108 1.060 1.00 2.11 H new ATOM 0 HB3 MET A 19 -6.462 -2.765 -0.049 1.00 2.11 H new ATOM 0 HG2 MET A 19 -6.419 -0.436 0.609 1.00 2.73 H new ATOM 0 HG3 MET A 19 -7.881 -0.621 1.557 1.00 2.73 H new ATOM 0 HE1 MET A 19 -3.760 -2.425 2.639 1.00 4.32 H new ATOM 0 HE2 MET A 19 -4.841 -3.326 1.549 1.00 4.32 H new ATOM 0 HE3 MET A 19 -4.226 -1.726 1.070 1.00 4.32 H new ATOM 344 N ARG A 20 -9.790 -0.318 0.244 1.00 2.15 N ATOM 345 CA ARG A 20 -11.012 0.228 0.815 1.00 2.94 C ATOM 346 C ARG A 20 -12.160 0.077 -0.176 1.00 3.25 C ATOM 347 O ARG A 20 -13.186 -0.526 0.134 1.00 3.90 O ATOM 348 CB ARG A 20 -10.816 1.698 1.194 1.00 3.50 C ATOM 349 CG ARG A 20 -9.896 1.893 2.389 1.00 4.14 C ATOM 350 CD ARG A 20 -9.607 3.365 2.644 1.00 5.00 C ATOM 351 NE ARG A 20 -10.831 4.159 2.757 1.00 5.53 N ATOM 352 CZ ARG A 20 -11.752 3.986 3.701 1.00 6.35 C ATOM 353 NH1 ARG A 20 -11.586 3.061 4.634 1.00 6.73 N ATOM 354 NH2 ARG A 20 -12.838 4.744 3.713 1.00 7.07 N ATOM 0 H ARG A 20 -9.032 0.356 0.139 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.257 -0.326 1.721 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.408 2.235 0.338 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -11.787 2.142 1.415 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -10.353 1.453 3.275 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -8.959 1.363 2.217 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -9.025 3.465 3.560 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -8.995 3.759 1.833 1.00 5.00 H new ATOM 0 HE ARG A 20 -10.988 4.893 2.067 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -10.749 2.478 4.631 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -12.295 2.932 5.356 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -12.968 5.460 2.998 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -13.544 4.612 4.437 1.00 7.07 H new ATOM 368 N LEU A 21 -11.966 0.594 -1.383 1.00 3.12 N ATOM 369 CA LEU A 21 -12.975 0.483 -2.429 1.00 3.84 C ATOM 370 C LEU A 21 -12.918 -0.901 -3.067 1.00 4.24 C ATOM 371 O LEU A 21 -13.177 -1.066 -4.259 1.00 5.01 O ATOM 372 CB LEU A 21 -12.778 1.566 -3.498 1.00 4.12 C ATOM 373 CG LEU A 21 -13.049 3.004 -3.040 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.930 3.518 -2.147 1.00 5.02 C ATOM 375 CD2 LEU A 21 -13.236 3.917 -4.244 1.00 4.86 C ATOM 0 H LEU A 21 -11.121 1.093 -1.661 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.955 0.626 -1.975 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.753 1.507 -3.865 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.432 1.343 -4.341 1.00 4.12 H new ATOM 0 HG LEU A 21 -13.969 3.004 -2.455 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -12.151 4.540 -1.839 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.847 2.883 -1.265 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -10.989 3.500 -2.696 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -13.428 4.934 -3.903 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -12.333 3.903 -4.855 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -14.081 3.568 -4.837 1.00 4.86 H new ATOM 387 N LEU A 22 -12.580 -1.896 -2.255 1.00 4.08 N ATOM 388 CA LEU A 22 -12.484 -3.270 -2.720 1.00 4.88 C ATOM 389 C LEU A 22 -12.403 -4.217 -1.531 1.00 5.28 C ATOM 390 O LEU A 22 -11.559 -5.112 -1.479 1.00 6.01 O ATOM 391 CB LEU A 22 -11.269 -3.452 -3.639 1.00 5.46 C ATOM 392 CG LEU A 22 -11.135 -4.837 -4.287 1.00 6.32 C ATOM 393 CD1 LEU A 22 -12.427 -5.232 -4.990 1.00 6.78 C ATOM 394 CD2 LEU A 22 -9.970 -4.852 -5.266 1.00 7.00 C ATOM 0 H LEU A 22 -12.367 -1.773 -1.265 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.379 -3.505 -3.297 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.317 -2.703 -4.429 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -10.366 -3.250 -3.063 1.00 5.46 H new ATOM 0 HG LEU A 22 -10.939 -5.566 -3.501 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -12.309 -6.217 -5.442 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -13.241 -5.260 -4.266 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -12.657 -4.502 -5.766 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -9.887 -5.840 -5.718 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -10.140 -4.110 -6.046 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -9.047 -4.617 -4.737 1.00 7.00 H new ATOM 406 N THR A 23 -13.302 -4.019 -0.577 1.00 5.18 N ATOM 407 CA THR A 23 -13.351 -4.861 0.601 1.00 5.93 C ATOM 408 C THR A 23 -13.603 -6.303 0.185 1.00 6.53 C ATOM 409 O THR A 23 -12.975 -7.231 0.692 1.00 6.88 O ATOM 410 CB THR A 23 -14.457 -4.395 1.569 1.00 6.18 C ATOM 411 OG1 THR A 23 -15.611 -3.974 0.824 1.00 6.08 O ATOM 412 CG2 THR A 23 -13.966 -3.253 2.447 1.00 6.65 C ATOM 0 H THR A 23 -14.006 -3.281 -0.600 1.00 5.18 H new ATOM 0 HA THR A 23 -12.394 -4.789 1.118 1.00 5.93 H new ATOM 0 HB THR A 23 -14.725 -5.233 2.213 1.00 6.18 H new ATOM 0 HG1 THR A 23 -16.311 -3.681 1.444 1.00 6.08 H new ATOM 0 HG21 THR A 23 -14.765 -2.943 3.121 1.00 6.65 H new ATOM 0 HG22 THR A 23 -13.108 -3.586 3.031 1.00 6.65 H new ATOM 0 HG23 THR A 23 -13.673 -2.411 1.819 1.00 6.65 H new