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+ 175:sc= 0 (180deg=-0.0314) USER MOD Single : A 15 GLN :FLIP amide:sc= -1.57! C(o=-4.7!,f=-1.6!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -55:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 93 N VAL A 6 11.073 -2.532 -0.231 1.00 1.55 N ATOM 94 CA VAL A 6 11.653 -2.478 -1.572 1.00 1.78 C ATOM 95 C VAL A 6 10.559 -2.407 -2.635 1.00 1.59 C ATOM 96 O VAL A 6 9.817 -3.360 -2.844 1.00 2.17 O ATOM 97 CB VAL A 6 12.581 -3.685 -1.858 1.00 2.51 C ATOM 98 CG1 VAL A 6 11.786 -4.963 -2.103 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.496 -3.384 -3.036 1.00 3.03 C ATOM 0 HA VAL A 6 12.258 -1.572 -1.615 1.00 1.78 H new ATOM 0 HB VAL A 6 13.194 -3.849 -0.972 1.00 2.51 H new ATOM 0 HG11 VAL A 6 12.472 -5.786 -2.300 1.00 3.26 H new ATOM 0 HG12 VAL A 6 11.186 -5.193 -1.222 1.00 3.26 H new ATOM 0 HG13 VAL A 6 11.130 -4.824 -2.962 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.142 -4.242 -3.224 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.894 -3.182 -3.922 1.00 3.03 H new ATOM 0 HG23 VAL A 6 14.109 -2.512 -2.807 1.00 3.03 H new ATOM 109 N ALA A 7 10.468 -1.258 -3.300 1.00 1.19 N ATOM 110 CA ALA A 7 9.465 -1.035 -4.343 1.00 1.43 C ATOM 111 C ALA A 7 8.058 -0.939 -3.750 1.00 1.25 C ATOM 112 O ALA A 7 7.372 0.071 -3.925 1.00 1.76 O ATOM 113 CB ALA A 7 9.529 -2.134 -5.395 1.00 1.84 C ATOM 0 H ALA A 7 11.081 -0.460 -3.135 1.00 1.19 H new ATOM 0 HA ALA A 7 9.691 -0.083 -4.823 1.00 1.43 H new ATOM 0 HB1 ALA A 7 8.776 -1.949 -6.161 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.518 -2.142 -5.853 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.339 -3.099 -4.925 1.00 1.84 H new ATOM 119 N ASP A 8 7.637 -1.988 -3.044 1.00 0.98 N ATOM 120 CA ASP A 8 6.317 -2.021 -2.423 1.00 1.22 C ATOM 121 C ASP A 8 6.002 -0.699 -1.736 1.00 1.07 C ATOM 122 O ASP A 8 4.854 -0.249 -1.697 1.00 1.30 O ATOM 123 CB ASP A 8 6.226 -3.165 -1.410 1.00 1.48 C ATOM 124 CG ASP A 8 6.046 -4.513 -2.075 1.00 2.15 C ATOM 125 OD1 ASP A 8 5.092 -5.231 -1.709 1.00 2.64 O ATOM 126 OD2 ASP A 8 6.858 -4.852 -2.959 1.00 2.85 O ATOM 0 H ASP A 8 8.194 -2.828 -2.889 1.00 0.98 H new ATOM 0 HA ASP A 8 5.584 -2.186 -3.213 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.131 -3.181 -0.802 1.00 1.48 H new ATOM 0 HB3 ASP A 8 5.391 -2.982 -0.734 1.00 1.48 H new ATOM 131 N LYS A 9 7.038 -0.083 -1.194 1.00 0.92 N ATOM 132 CA LYS A 9 6.906 1.187 -0.498 1.00 1.12 C ATOM 133 C LYS A 9 6.133 2.203 -1.332 1.00 1.02 C ATOM 134 O LYS A 9 5.323 2.967 -0.808 1.00 1.60 O ATOM 135 CB LYS A 9 8.293 1.754 -0.178 1.00 1.40 C ATOM 136 CG LYS A 9 9.153 1.998 -1.415 1.00 2.18 C ATOM 137 CD LYS A 9 10.402 2.806 -1.088 1.00 2.82 C ATOM 138 CE LYS A 9 11.373 2.028 -0.216 1.00 3.48 C ATOM 139 NZ LYS A 9 12.503 2.881 0.246 1.00 4.01 N ATOM 0 H LYS A 9 7.991 -0.446 -1.223 1.00 0.92 H new ATOM 0 HA LYS A 9 6.354 1.003 0.424 1.00 1.12 H new ATOM 0 HB2 LYS A 9 8.177 2.692 0.364 1.00 1.40 H new ATOM 0 HB3 LYS A 9 8.814 1.064 0.486 1.00 1.40 H new ATOM 0 HG2 LYS A 9 9.443 1.042 -1.850 1.00 2.18 H new ATOM 0 HG3 LYS A 9 8.566 2.525 -2.167 1.00 2.18 H new ATOM 0 HD2 LYS A 9 10.899 3.096 -2.014 1.00 2.82 H new ATOM 0 HD3 LYS A 9 10.115 3.726 -0.579 1.00 2.82 H new ATOM 0 HE2 LYS A 9 10.844 1.625 0.648 1.00 3.48 H new ATOM 0 HE3 LYS A 9 11.764 1.178 -0.775 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 13.145 2.316 0.838 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 13.023 3.245 -0.578 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 12.132 3.678 0.801 1.00 4.01 H new ATOM 153 N VAL A 10 6.417 2.226 -2.627 1.00 0.73 N ATOM 154 CA VAL A 10 5.786 3.173 -3.534 1.00 0.90 C ATOM 155 C VAL A 10 4.289 2.929 -3.713 1.00 0.94 C ATOM 156 O VAL A 10 3.479 3.811 -3.424 1.00 1.11 O ATOM 157 CB VAL A 10 6.468 3.158 -4.916 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.786 4.134 -5.866 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.950 3.483 -4.781 1.00 1.71 C ATOM 0 H VAL A 10 7.083 1.596 -3.074 1.00 0.73 H new ATOM 0 HA VAL A 10 5.910 4.151 -3.068 1.00 0.90 H new ATOM 0 HB VAL A 10 6.372 2.156 -5.335 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.284 4.107 -6.835 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.740 3.853 -5.987 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.845 5.142 -5.456 1.00 1.64 H new ATOM 0 HG21 VAL A 10 8.417 3.468 -5.766 1.00 1.71 H new ATOM 0 HG22 VAL A 10 8.067 4.472 -4.339 1.00 1.71 H new ATOM 0 HG23 VAL A 10 8.428 2.741 -4.142 1.00 1.71 H new ATOM 169 N LEU A 11 3.911 1.757 -4.214 1.00 1.01 N ATOM 170 CA LEU A 11 2.494 1.488 -4.443 1.00 1.36 C ATOM 171 C LEU A 11 1.705 1.568 -3.144 1.00 1.43 C ATOM 172 O LEU A 11 0.575 2.043 -3.138 1.00 1.92 O ATOM 173 CB LEU A 11 2.250 0.140 -5.144 1.00 1.65 C ATOM 174 CG LEU A 11 2.201 -1.098 -4.244 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.505 -2.246 -4.960 1.00 2.69 C ATOM 176 CD2 LEU A 11 3.599 -1.513 -3.835 1.00 2.62 C ATOM 0 H LEU A 11 4.544 0.997 -4.463 1.00 1.01 H new ATOM 0 HA LEU A 11 2.137 2.266 -5.118 1.00 1.36 H new ATOM 0 HB2 LEU A 11 1.308 0.204 -5.688 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.036 -0.007 -5.884 1.00 1.65 H new ATOM 0 HG LEU A 11 1.635 -0.848 -3.347 1.00 2.03 H new ATOM 0 HD11 LEU A 11 1.478 -3.119 -4.308 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.487 -1.952 -5.215 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.051 -2.491 -5.871 1.00 2.69 H new ATOM 0 HD21 LEU A 11 3.545 -2.394 -3.196 1.00 2.62 H new ATOM 0 HD22 LEU A 11 4.184 -1.746 -4.725 1.00 2.62 H new ATOM 0 HD23 LEU A 11 4.076 -0.698 -3.290 1.00 2.62 H new ATOM 188 N LEU A 12 2.299 1.115 -2.044 1.00 1.31 N ATOM 189 CA LEU A 12 1.624 1.158 -0.748 1.00 1.58 C ATOM 190 C LEU A 12 1.045 2.543 -0.472 1.00 1.48 C ATOM 191 O LEU A 12 -0.061 2.667 0.060 1.00 1.77 O ATOM 192 CB LEU A 12 2.583 0.757 0.379 1.00 1.75 C ATOM 193 CG LEU A 12 2.489 -0.706 0.827 1.00 2.21 C ATOM 194 CD1 LEU A 12 2.722 -1.654 -0.341 1.00 2.77 C ATOM 195 CD2 LEU A 12 3.483 -0.984 1.947 1.00 2.77 C ATOM 0 H LEU A 12 3.238 0.717 -2.022 1.00 1.31 H new ATOM 0 HA LEU A 12 0.802 0.443 -0.782 1.00 1.58 H new ATOM 0 HB2 LEU A 12 3.604 0.956 0.053 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.393 1.397 1.241 1.00 1.75 H new ATOM 0 HG LEU A 12 1.481 -0.879 1.204 1.00 2.21 H new ATOM 0 HD11 LEU A 12 2.649 -2.684 0.007 1.00 2.77 H new ATOM 0 HD12 LEU A 12 1.970 -1.476 -1.109 1.00 2.77 H new ATOM 0 HD13 LEU A 12 3.714 -1.481 -0.758 1.00 2.77 H new ATOM 0 HD21 LEU A 12 3.403 -2.027 2.254 1.00 2.77 H new ATOM 0 HD22 LEU A 12 4.495 -0.786 1.593 1.00 2.77 H new ATOM 0 HD23 LEU A 12 3.263 -0.338 2.797 1.00 2.77 H new ATOM 207 N LEU A 13 1.797 3.578 -0.840 1.00 1.19 N ATOM 208 CA LEU A 13 1.372 4.961 -0.633 1.00 1.27 C ATOM 209 C LEU A 13 -0.051 5.198 -1.131 1.00 1.16 C ATOM 210 O LEU A 13 -0.768 6.048 -0.605 1.00 1.51 O ATOM 211 CB LEU A 13 2.336 5.921 -1.334 1.00 1.35 C ATOM 212 CG LEU A 13 3.789 5.840 -0.859 1.00 1.75 C ATOM 213 CD1 LEU A 13 4.662 6.817 -1.632 1.00 2.27 C ATOM 214 CD2 LEU A 13 3.880 6.106 0.638 1.00 2.26 C ATOM 0 H LEU A 13 2.710 3.484 -1.286 1.00 1.19 H new ATOM 0 HA LEU A 13 1.386 5.151 0.440 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.308 5.722 -2.405 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.979 6.941 -1.190 1.00 1.35 H new ATOM 0 HG LEU A 13 4.155 4.831 -1.050 1.00 1.75 H new ATOM 0 HD11 LEU A 13 5.691 6.744 -1.279 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.625 6.576 -2.694 1.00 2.27 H new ATOM 0 HD13 LEU A 13 4.297 7.832 -1.477 1.00 2.27 H new ATOM 0 HD21 LEU A 13 4.921 6.044 0.956 1.00 2.26 H new ATOM 0 HD22 LEU A 13 3.493 7.102 0.855 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.291 5.363 1.176 1.00 2.26 H new ATOM 226 N LYS A 14 -0.451 4.448 -2.150 1.00 1.02 N ATOM 227 CA LYS A 14 -1.792 4.577 -2.716 1.00 1.30 C ATOM 228 C LYS A 14 -2.621 3.330 -2.429 1.00 1.38 C ATOM 229 O LYS A 14 -3.830 3.409 -2.208 1.00 1.81 O ATOM 230 CB LYS A 14 -1.717 4.807 -4.229 1.00 1.67 C ATOM 231 CG LYS A 14 -3.080 4.954 -4.893 1.00 2.27 C ATOM 232 CD LYS A 14 -2.961 4.997 -6.408 1.00 2.79 C ATOM 233 CE LYS A 14 -4.327 5.027 -7.079 1.00 3.38 C ATOM 234 NZ LYS A 14 -5.075 6.278 -6.772 1.00 3.82 N ATOM 0 H LYS A 14 0.132 3.744 -2.603 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.273 5.436 -2.248 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.129 5.704 -4.423 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -1.186 3.973 -4.689 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -3.720 4.121 -4.601 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -3.562 5.865 -4.539 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.391 5.878 -6.703 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -2.404 4.126 -6.754 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -4.202 4.935 -8.158 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -4.910 4.167 -6.751 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -5.962 6.295 -7.315 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -5.291 6.312 -5.755 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -4.495 7.102 -7.031 1.00 3.82 H new ATOM 248 N GLN A 15 -1.963 2.180 -2.451 1.00 1.34 N ATOM 249 CA GLN A 15 -2.619 0.903 -2.215 1.00 1.58 C ATOM 250 C GLN A 15 -3.549 0.976 -1.010 1.00 1.07 C ATOM 251 O GLN A 15 -4.680 0.497 -1.071 1.00 1.07 O ATOM 252 CB GLN A 15 -1.577 -0.201 -2.017 1.00 2.44 C ATOM 253 CG GLN A 15 -2.171 -1.602 -1.975 1.00 3.03 C ATOM 254 CD GLN A 15 -1.120 -2.699 -1.898 1.00 3.39 C ATOM 255 OE1 GLN A 15 0.151 -2.323 -1.858 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -1.453 -3.883 -1.877 1.00 3.48 N flip ATOM 0 H GLN A 15 -0.962 2.106 -2.632 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.222 0.666 -3.092 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -0.848 -0.149 -2.825 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.037 -0.017 -1.088 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -2.834 -1.682 -1.113 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.783 -1.756 -2.864 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.441 -4.136 -1.909 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.741 -4.612 -1.827 1.00 3.48 H new ATOM 265 N LEU A 16 -3.086 1.583 0.081 1.00 1.29 N ATOM 266 CA LEU A 16 -3.915 1.704 1.276 1.00 1.69 C ATOM 267 C LEU A 16 -5.288 2.243 0.891 1.00 1.44 C ATOM 268 O LEU A 16 -6.315 1.801 1.406 1.00 1.64 O ATOM 269 CB LEU A 16 -3.264 2.613 2.330 1.00 2.52 C ATOM 270 CG LEU A 16 -3.357 4.123 2.071 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.980 4.901 3.322 1.00 4.10 C ATOM 272 CD2 LEU A 16 -2.463 4.531 0.911 1.00 3.88 C ATOM 0 H LEU A 16 -2.155 1.993 0.162 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.020 0.713 1.719 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.723 2.402 3.296 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -2.211 2.343 2.412 1.00 2.52 H new ATOM 0 HG LEU A 16 -4.389 4.357 1.808 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -3.051 5.970 3.121 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -3.660 4.638 4.133 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -1.958 4.653 3.610 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -2.547 5.605 0.748 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -1.428 4.279 1.143 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -2.772 4.002 0.010 1.00 3.88 H new ATOM 284 N ARG A 17 -5.292 3.188 -0.044 1.00 1.58 N ATOM 285 CA ARG A 17 -6.525 3.780 -0.533 1.00 2.19 C ATOM 286 C ARG A 17 -7.219 2.807 -1.480 1.00 1.89 C ATOM 287 O ARG A 17 -8.431 2.602 -1.407 1.00 2.35 O ATOM 288 CB ARG A 17 -6.230 5.097 -1.254 1.00 2.89 C ATOM 289 CG ARG A 17 -7.475 5.840 -1.712 1.00 3.35 C ATOM 290 CD ARG A 17 -8.348 6.249 -0.537 1.00 4.06 C ATOM 291 NE ARG A 17 -9.452 7.110 -0.953 1.00 4.71 N ATOM 292 CZ ARG A 17 -10.311 7.671 -0.112 1.00 5.51 C ATOM 293 NH1 ARG A 17 -10.222 7.432 1.188 1.00 5.81 N ATOM 294 NH2 ARG A 17 -11.264 8.466 -0.571 1.00 6.32 N ATOM 0 H ARG A 17 -4.447 3.560 -0.478 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.181 3.987 0.312 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.657 5.743 -0.589 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -5.601 4.893 -2.121 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -7.183 6.727 -2.275 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -8.049 5.207 -2.389 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -8.746 5.357 -0.052 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -7.740 6.770 0.203 1.00 4.06 H new ATOM 0 HE ARG A 17 -9.570 7.291 -1.950 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -9.492 6.815 1.544 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -10.884 7.865 1.833 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -11.338 8.648 -1.572 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -11.924 8.897 0.076 1.00 6.32 H new ATOM 308 N ILE A 18 -6.430 2.194 -2.355 1.00 1.49 N ATOM 309 CA ILE A 18 -6.956 1.225 -3.308 1.00 1.87 C ATOM 310 C ILE A 18 -7.689 0.117 -2.569 1.00 1.67 C ATOM 311 O ILE A 18 -8.663 -0.440 -3.067 1.00 2.25 O ATOM 312 CB ILE A 18 -5.841 0.607 -4.179 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.059 1.708 -4.901 1.00 2.76 C ATOM 314 CG2 ILE A 18 -6.434 -0.376 -5.182 1.00 3.01 C ATOM 315 CD1 ILE A 18 -3.926 1.191 -5.762 1.00 3.38 C ATOM 0 H ILE A 18 -5.425 2.351 -2.424 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.643 1.756 -3.967 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.153 0.063 -3.531 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.746 2.278 -5.526 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.654 2.398 -4.161 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -5.635 -0.803 -5.789 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -6.950 -1.174 -4.648 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -7.141 0.145 -5.828 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -3.420 2.030 -6.240 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -3.216 0.646 -5.140 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -4.325 0.524 -6.527 1.00 3.38 H new ATOM 327 N MET A 19 -7.222 -0.180 -1.363 1.00 1.23 N ATOM 328 CA MET A 19 -7.837 -1.208 -0.529 1.00 1.79 C ATOM 329 C MET A 19 -9.331 -0.932 -0.368 1.00 2.13 C ATOM 330 O MET A 19 -10.107 -1.816 -0.012 1.00 2.78 O ATOM 331 CB MET A 19 -7.162 -1.247 0.845 1.00 2.11 C ATOM 332 CG MET A 19 -7.654 -2.372 1.742 1.00 2.73 C ATOM 333 SD MET A 19 -6.997 -2.257 3.419 1.00 3.57 S ATOM 334 CE MET A 19 -7.788 -3.665 4.190 1.00 4.32 C ATOM 0 H MET A 19 -6.416 0.278 -0.938 1.00 1.23 H new ATOM 0 HA MET A 19 -7.707 -2.175 -1.014 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.086 -1.350 0.707 1.00 2.11 H new ATOM 0 HB3 MET A 19 -7.329 -0.295 1.348 1.00 2.11 H new ATOM 0 HG2 MET A 19 -8.743 -2.352 1.780 1.00 2.73 H new ATOM 0 HG3 MET A 19 -7.368 -3.330 1.308 1.00 2.73 H new ATOM 0 HE1 MET A 19 -7.480 -3.729 5.234 1.00 4.32 H new ATOM 0 HE2 MET A 19 -8.870 -3.548 4.137 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.496 -4.577 3.669 1.00 4.32 H new ATOM 344 N ARG A 20 -9.724 0.312 -0.630 1.00 2.15 N ATOM 345 CA ARG A 20 -11.119 0.726 -0.525 1.00 2.94 C ATOM 346 C ARG A 20 -11.888 0.328 -1.780 1.00 3.25 C ATOM 347 O ARG A 20 -13.061 0.668 -1.942 1.00 3.90 O ATOM 348 CB ARG A 20 -11.202 2.238 -0.291 1.00 3.50 C ATOM 349 CG ARG A 20 -10.335 2.729 0.868 1.00 4.14 C ATOM 350 CD ARG A 20 -10.704 2.057 2.184 1.00 5.00 C ATOM 351 NE ARG A 20 -10.520 0.608 2.133 1.00 5.53 N ATOM 352 CZ ARG A 20 -10.883 -0.226 3.099 1.00 6.35 C ATOM 353 NH1 ARG A 20 -11.378 0.245 4.233 1.00 6.73 N ATOM 354 NH2 ARG A 20 -10.750 -1.532 2.925 1.00 7.07 N ATOM 0 H ARG A 20 -9.089 1.056 -0.919 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.575 0.219 0.326 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.901 2.755 -1.202 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -12.240 2.510 -0.098 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -9.286 2.534 0.644 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.444 3.809 0.970 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -10.093 2.471 2.986 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -11.743 2.282 2.426 1.00 5.00 H new ATOM 0 HE ARG A 20 -10.084 0.212 1.300 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -11.481 1.251 4.366 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -11.656 -0.398 4.974 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -10.370 -1.894 2.051 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -11.028 -2.176 3.665 1.00 7.07 H new ATOM 368 N LEU A 21 -11.216 -0.415 -2.651 1.00 3.12 N ATOM 369 CA LEU A 21 -11.819 -0.894 -3.887 1.00 3.84 C ATOM 370 C LEU A 21 -13.021 -1.769 -3.562 1.00 4.24 C ATOM 371 O LEU A 21 -13.988 -1.836 -4.316 1.00 5.01 O ATOM 372 CB LEU A 21 -10.783 -1.674 -4.710 1.00 4.12 C ATOM 373 CG LEU A 21 -10.075 -2.822 -3.971 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.004 -4.014 -3.789 1.00 5.02 C ATOM 375 CD2 LEU A 21 -8.808 -3.235 -4.710 1.00 4.86 C ATOM 0 H LEU A 21 -10.245 -0.700 -2.522 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.156 -0.044 -4.481 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.278 -2.083 -5.590 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.027 -0.974 -5.066 1.00 4.12 H new ATOM 0 HG LEU A 21 -9.795 -2.462 -2.981 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -10.476 -4.810 -3.264 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.875 -3.711 -3.208 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -11.327 -4.376 -4.765 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -8.321 -4.048 -4.172 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -9.065 -3.568 -5.715 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -8.130 -2.384 -4.772 1.00 4.86 H new ATOM 387 N LEU A 22 -12.939 -2.427 -2.415 1.00 4.08 N ATOM 388 CA LEU A 22 -13.994 -3.301 -1.934 1.00 4.88 C ATOM 389 C LEU A 22 -13.700 -3.678 -0.489 1.00 5.28 C ATOM 390 O LEU A 22 -12.562 -3.990 -0.142 1.00 6.01 O ATOM 391 CB LEU A 22 -14.103 -4.553 -2.817 1.00 5.46 C ATOM 392 CG LEU A 22 -15.247 -5.517 -2.476 1.00 6.32 C ATOM 393 CD1 LEU A 22 -14.976 -6.246 -1.167 1.00 6.78 C ATOM 394 CD2 LEU A 22 -16.574 -4.773 -2.410 1.00 7.00 C ATOM 0 H LEU A 22 -12.135 -2.368 -1.791 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.951 -2.781 -1.983 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -14.219 -4.234 -3.853 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -13.162 -5.100 -2.755 1.00 5.46 H new ATOM 0 HG LEU A 22 -15.308 -6.261 -3.270 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -15.802 -6.923 -0.949 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -14.052 -6.818 -1.254 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -14.879 -5.520 -0.360 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -17.372 -5.474 -2.167 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -16.521 -4.002 -1.641 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -16.779 -4.309 -3.375 1.00 7.00 H new ATOM 406 N THR A 23 -14.721 -3.619 0.354 1.00 5.18 N ATOM 407 CA THR A 23 -14.561 -3.933 1.766 1.00 5.93 C ATOM 408 C THR A 23 -15.921 -4.080 2.439 1.00 6.53 C ATOM 409 O THR A 23 -16.174 -3.515 3.507 1.00 6.88 O ATOM 410 CB THR A 23 -13.726 -2.845 2.488 1.00 6.18 C ATOM 411 OG1 THR A 23 -13.625 -3.133 3.892 1.00 6.08 O ATOM 412 CG2 THR A 23 -14.336 -1.464 2.290 1.00 6.65 C ATOM 0 H THR A 23 -15.669 -3.357 0.084 1.00 5.18 H new ATOM 0 HA THR A 23 -14.027 -4.880 1.839 1.00 5.93 H new ATOM 0 HB THR A 23 -12.728 -2.850 2.050 1.00 6.18 H new ATOM 0 HG1 THR A 23 -14.523 -3.229 4.272 1.00 6.08 H new ATOM 0 HG21 THR A 23 -13.729 -0.721 2.807 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.368 -1.229 1.226 1.00 6.65 H new ATOM 0 HG23 THR A 23 -15.348 -1.452 2.695 1.00 6.65 H new