USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 149 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 : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN :FLIP amide:sc= -0.214 F(o=-1.5,f=-0.21) USER MOD Single : B 17 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.27) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -5.81! C(o=-5.8!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.618 -9.171 -1.099 1.00 0.61 N ATOM 81 CA ARG B 7 1.257 -8.789 -0.668 1.00 0.80 C ATOM 82 C ARG B 7 0.906 -7.434 -1.279 1.00 0.65 C ATOM 83 O ARG B 7 -0.231 -7.161 -1.605 1.00 0.56 O ATOM 84 CB ARG B 7 1.312 -8.713 0.859 1.00 1.16 C ATOM 85 CG ARG B 7 -0.010 -8.143 1.392 1.00 1.10 C ATOM 86 CD ARG B 7 0.164 -7.714 2.848 1.00 0.92 C ATOM 87 NE ARG B 7 -0.716 -6.524 3.017 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.011 -6.652 3.071 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.574 -7.831 2.975 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.746 -5.585 3.220 1.00 1.61 N ATOM 0 HA ARG B 7 0.495 -9.500 -0.989 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.487 -9.704 1.277 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.144 -8.083 1.172 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.320 -7.291 0.787 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.798 -8.893 1.315 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.122 -8.514 3.530 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.204 -7.468 3.064 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.299 -5.596 3.091 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.997 -8.664 2.856 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.589 -7.916 3.019 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.305 -4.668 3.292 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.762 -5.667 3.264 1.00 1.61 H new ATOM 104 N ARG B 8 1.891 -6.596 -1.453 1.00 0.68 N ATOM 105 CA ARG B 8 1.648 -5.254 -2.059 1.00 0.67 C ATOM 106 C ARG B 8 0.976 -5.426 -3.406 1.00 0.48 C ATOM 107 O ARG B 8 0.049 -4.714 -3.742 1.00 0.50 O ATOM 108 CB ARG B 8 3.045 -4.649 -2.230 1.00 0.77 C ATOM 109 CG ARG B 8 3.049 -3.168 -1.831 1.00 0.73 C ATOM 110 CD ARG B 8 2.438 -2.966 -0.432 1.00 0.73 C ATOM 111 NE ARG B 8 2.808 -4.176 0.364 1.00 0.85 N ATOM 112 CZ ARG B 8 2.141 -4.494 1.445 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.139 -3.763 1.858 1.00 1.16 N ATOM 114 NH2 ARG B 8 2.482 -5.553 2.119 1.00 1.43 N ATOM 0 H ARG B 8 2.861 -6.784 -1.200 1.00 0.68 H new ATOM 0 HA ARG B 8 1.002 -4.622 -1.450 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.761 -5.197 -1.618 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.367 -4.752 -3.266 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.071 -2.788 -1.843 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.486 -2.590 -2.564 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.825 -2.060 0.035 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.355 -2.856 -0.492 1.00 0.73 H new ATOM 0 HE ARG B 8 3.588 -4.760 0.062 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.866 -2.930 1.336 1.00 1.16 H new ATOM 0 HH12 ARG B 8 0.630 -4.025 2.702 1.00 1.16 H new ATOM 0 HH21 ARG B 8 3.263 -6.128 1.804 1.00 1.43 H new ATOM 0 HH22 ARG B 8 1.968 -5.808 2.962 1.00 1.43 H new ATOM 128 N GLU B 9 1.405 -6.385 -4.168 1.00 0.38 N ATOM 129 CA GLU B 9 0.739 -6.614 -5.476 1.00 0.34 C ATOM 130 C GLU B 9 -0.717 -6.948 -5.196 1.00 0.31 C ATOM 131 O GLU B 9 -1.607 -6.623 -5.957 1.00 0.34 O ATOM 132 CB GLU B 9 1.473 -7.792 -6.121 1.00 0.40 C ATOM 133 CG GLU B 9 2.921 -7.392 -6.423 1.00 0.59 C ATOM 134 CD GLU B 9 3.140 -7.353 -7.937 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.325 -6.755 -8.619 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.120 -7.923 -8.389 1.00 1.88 O ATOM 0 H GLU B 9 2.177 -7.014 -3.948 1.00 0.38 H new ATOM 0 HA GLU B 9 0.770 -5.751 -6.141 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.455 -8.654 -5.454 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.968 -8.089 -7.040 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.137 -6.416 -5.989 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.608 -8.103 -5.965 1.00 0.59 H new ATOM 143 N ARG B 10 -0.961 -7.547 -4.065 1.00 0.31 N ATOM 144 CA ARG B 10 -2.352 -7.855 -3.670 1.00 0.38 C ATOM 145 C ARG B 10 -2.988 -6.581 -3.129 1.00 0.35 C ATOM 146 O ARG B 10 -4.190 -6.485 -2.983 1.00 0.40 O ATOM 147 CB ARG B 10 -2.235 -8.917 -2.574 1.00 0.46 C ATOM 148 CG ARG B 10 -2.858 -10.226 -3.057 1.00 0.73 C ATOM 149 CD ARG B 10 -2.264 -11.394 -2.266 1.00 0.67 C ATOM 150 NE ARG B 10 -3.081 -12.582 -2.651 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.713 -13.788 -2.295 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.623 -13.976 -1.596 1.00 2.20 N ATOM 153 NH2 ARG B 10 -3.442 -14.814 -2.641 1.00 3.14 N ATOM 0 H ARG B 10 -0.248 -7.836 -3.396 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.967 -8.215 -4.495 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.187 -9.075 -2.317 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.737 -8.576 -1.669 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.940 -10.197 -2.926 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.669 -10.360 -4.122 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.213 -11.542 -2.512 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.317 -11.210 -1.193 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.934 -12.454 -3.196 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.049 -13.179 -1.322 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -1.347 -14.920 -1.325 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -4.293 -14.674 -3.186 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -3.161 -15.755 -2.367 1.00 3.14 H new ATOM 167 N ARG B 11 -2.182 -5.588 -2.846 1.00 0.29 N ATOM 168 CA ARG B 11 -2.735 -4.315 -2.333 1.00 0.29 C ATOM 169 C ARG B 11 -2.920 -3.323 -3.475 1.00 0.24 C ATOM 170 O ARG B 11 -3.326 -2.204 -3.256 1.00 0.25 O ATOM 171 CB ARG B 11 -1.705 -3.787 -1.339 1.00 0.32 C ATOM 172 CG ARG B 11 -1.588 -4.734 -0.133 1.00 0.41 C ATOM 173 CD ARG B 11 -2.970 -4.952 0.493 1.00 0.55 C ATOM 174 NE ARG B 11 -3.118 -6.437 0.563 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.280 -6.984 0.820 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.338 -6.244 1.023 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.382 -8.284 0.874 1.00 1.76 N ATOM 0 H ARG B 11 -1.168 -5.612 -2.951 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.709 -4.459 -1.866 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.736 -3.689 -1.828 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.994 -2.792 -1.001 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.167 -5.689 -0.448 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.906 -4.314 0.606 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.033 -4.500 1.483 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.756 -4.503 -0.114 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.304 -7.032 0.409 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.265 -5.227 0.982 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.237 -6.683 1.222 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.560 -8.867 0.717 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.284 -8.717 1.074 1.00 1.76 H new ATOM 191 N ALA B 12 -2.653 -3.719 -4.697 1.00 0.24 N ATOM 192 CA ALA B 12 -2.859 -2.762 -5.828 1.00 0.28 C ATOM 193 C ALA B 12 -4.295 -2.243 -5.760 1.00 0.31 C ATOM 194 O ALA B 12 -4.593 -1.140 -6.173 1.00 0.33 O ATOM 195 CB ALA B 12 -2.632 -3.578 -7.102 1.00 0.34 C ATOM 0 H ALA B 12 -2.309 -4.643 -4.956 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.187 -1.905 -5.795 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.767 -2.937 -7.973 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.619 -3.980 -7.101 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.348 -4.399 -7.141 1.00 0.34 H new ATOM 201 N GLU B 13 -5.179 -3.030 -5.200 1.00 0.34 N ATOM 202 CA GLU B 13 -6.588 -2.585 -5.056 1.00 0.41 C ATOM 203 C GLU B 13 -6.661 -1.586 -3.903 1.00 0.38 C ATOM 204 O GLU B 13 -7.428 -0.643 -3.933 1.00 0.42 O ATOM 205 CB GLU B 13 -7.386 -3.851 -4.738 1.00 0.48 C ATOM 206 CG GLU B 13 -7.304 -4.820 -5.922 1.00 0.52 C ATOM 207 CD GLU B 13 -6.406 -6.003 -5.556 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.831 -6.817 -4.752 1.00 1.15 O ATOM 209 OE2 GLU B 13 -5.310 -6.076 -6.086 1.00 1.18 O ATOM 0 H GLU B 13 -4.980 -3.962 -4.837 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.979 -2.097 -5.949 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.992 -4.325 -3.839 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.426 -3.596 -4.535 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.301 -5.175 -6.184 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.907 -4.307 -6.798 1.00 0.52 H new ATOM 216 N LYS B 14 -5.834 -1.764 -2.903 1.00 0.33 N ATOM 217 CA LYS B 14 -5.822 -0.799 -1.774 1.00 0.33 C ATOM 218 C LYS B 14 -5.032 0.424 -2.226 1.00 0.28 C ATOM 219 O LYS B 14 -5.342 1.554 -1.903 1.00 0.30 O ATOM 220 CB LYS B 14 -5.103 -1.528 -0.636 1.00 0.31 C ATOM 221 CG LYS B 14 -5.903 -2.767 -0.237 1.00 0.38 C ATOM 222 CD LYS B 14 -7.012 -2.370 0.739 1.00 1.23 C ATOM 223 CE LYS B 14 -7.204 -3.484 1.771 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.087 -4.480 1.102 1.00 1.83 N ATOM 0 H LYS B 14 -5.171 -2.535 -2.824 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.812 -0.472 -1.457 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.100 -1.816 -0.951 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.990 -0.864 0.221 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.334 -3.234 -1.122 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.245 -3.504 0.224 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.754 -1.436 1.239 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.942 -2.196 0.198 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -6.250 -3.929 2.054 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.661 -3.102 2.684 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -8.265 -5.275 1.748 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.990 -4.030 0.851 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -7.623 -4.831 0.240 1.00 1.83 H new ATOM 238 N GLN B 15 -4.018 0.175 -3.000 1.00 0.25 N ATOM 239 CA GLN B 15 -3.165 1.259 -3.544 1.00 0.24 C ATOM 240 C GLN B 15 -3.940 2.058 -4.583 1.00 0.28 C ATOM 241 O GLN B 15 -3.986 3.266 -4.540 1.00 0.28 O ATOM 242 CB GLN B 15 -2.004 0.509 -4.207 1.00 0.24 C ATOM 243 CG GLN B 15 -0.737 0.687 -3.379 1.00 0.25 C ATOM 244 CD GLN B 15 0.157 -0.536 -3.571 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.214 -1.675 -3.057 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.199 -0.455 -4.191 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.738 -0.763 -3.286 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.833 1.966 -2.784 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.246 -0.550 -4.296 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.845 0.885 -5.218 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.210 1.591 -3.686 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.989 0.807 -2.325 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.486 0.438 -4.592 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.787 -1.280 -4.311 1.00 0.33 H new ATOM 255 N ALA B 16 -4.548 1.389 -5.517 1.00 0.35 N ATOM 256 CA ALA B 16 -5.322 2.118 -6.562 1.00 0.41 C ATOM 257 C ALA B 16 -6.527 2.803 -5.925 1.00 0.40 C ATOM 258 O ALA B 16 -7.001 3.813 -6.411 1.00 0.43 O ATOM 259 CB ALA B 16 -5.768 1.049 -7.561 1.00 0.48 C ATOM 0 H ALA B 16 -4.545 0.373 -5.605 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.732 2.893 -7.050 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.345 1.515 -8.360 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.892 0.559 -7.985 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.386 0.310 -7.051 1.00 0.48 H new ATOM 265 N GLN B 17 -7.008 2.289 -4.825 1.00 0.40 N ATOM 266 CA GLN B 17 -8.159 2.950 -4.156 1.00 0.42 C ATOM 267 C GLN B 17 -7.620 4.132 -3.366 1.00 0.37 C ATOM 268 O GLN B 17 -8.238 5.174 -3.267 1.00 0.40 O ATOM 269 CB GLN B 17 -8.752 1.891 -3.228 1.00 0.45 C ATOM 270 CG GLN B 17 -9.705 0.995 -4.020 1.00 0.53 C ATOM 271 CD GLN B 17 -10.958 1.788 -4.399 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.671 2.265 -3.539 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.256 1.949 -5.658 1.00 1.33 N ATOM 0 H GLN B 17 -6.656 1.448 -4.366 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.916 3.318 -4.848 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.956 1.292 -2.786 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.284 2.369 -2.406 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.211 0.625 -4.918 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.980 0.124 -3.426 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.657 1.548 -6.379 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.089 2.476 -5.922 1.00 1.33 H new ATOM 282 N TRP B 18 -6.446 3.973 -2.833 1.00 0.32 N ATOM 283 CA TRP B 18 -5.806 5.073 -2.074 1.00 0.30 C ATOM 284 C TRP B 18 -5.234 6.080 -3.065 1.00 0.31 C ATOM 285 O TRP B 18 -5.410 7.275 -2.941 1.00 0.35 O ATOM 286 CB TRP B 18 -4.665 4.406 -1.310 1.00 0.25 C ATOM 287 CG TRP B 18 -3.832 5.466 -0.672 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.925 5.900 0.603 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.780 6.237 -1.286 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.991 6.908 0.794 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.256 7.141 -0.344 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.237 6.227 -2.565 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.222 8.012 -0.673 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.205 7.088 -2.901 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.696 7.979 -1.966 1.00 0.38 C ATOM 0 H TRP B 18 -5.896 3.116 -2.892 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.498 5.592 -1.411 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.062 3.730 -0.552 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.058 3.805 -1.987 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.611 5.526 1.349 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.865 7.414 1.671 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.623 5.541 -3.304 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.832 8.703 0.060 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.793 7.066 -3.899 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.107 8.647 -2.239 1.00 0.38 H new ATOM 306 N LYS B 19 -4.544 5.582 -4.045 1.00 0.30 N ATOM 307 CA LYS B 19 -3.932 6.465 -5.069 1.00 0.37 C ATOM 308 C LYS B 19 -5.033 7.243 -5.755 1.00 0.46 C ATOM 309 O LYS B 19 -4.866 8.388 -6.129 1.00 0.70 O ATOM 310 CB LYS B 19 -3.240 5.528 -6.062 1.00 0.40 C ATOM 311 CG LYS B 19 -1.912 5.028 -5.487 1.00 0.49 C ATOM 312 CD LYS B 19 -1.052 4.451 -6.614 1.00 0.96 C ATOM 313 CE LYS B 19 -1.537 3.040 -6.960 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.294 2.238 -7.138 1.00 1.92 N ATOM 0 H LYS B 19 -4.375 4.586 -4.183 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.224 7.177 -4.645 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.889 4.681 -6.285 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.063 6.051 -7.002 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.385 5.846 -4.996 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.096 4.266 -4.729 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.110 5.092 -7.494 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.006 4.422 -6.309 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -2.160 2.631 -6.165 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.139 3.041 -7.868 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -0.545 1.257 -7.377 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.276 2.647 -7.906 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.256 2.249 -6.255 1.00 1.92 H new ATOM 328 N ALA B 20 -6.170 6.627 -5.912 1.00 0.44 N ATOM 329 CA ALA B 20 -7.292 7.335 -6.563 1.00 0.52 C ATOM 330 C ALA B 20 -7.670 8.567 -5.741 1.00 0.56 C ATOM 331 O ALA B 20 -8.145 9.555 -6.265 1.00 0.74 O ATOM 332 CB ALA B 20 -8.444 6.341 -6.582 1.00 0.55 C ATOM 0 H ALA B 20 -6.365 5.670 -5.618 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.037 7.674 -7.567 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.313 6.800 -7.053 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.151 5.456 -7.146 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.694 6.054 -5.561 1.00 0.55 H new ATOM 338 N ALA B 21 -7.462 8.509 -4.452 1.00 0.54 N ATOM 339 CA ALA B 21 -7.810 9.673 -3.592 1.00 0.66 C ATOM 340 C ALA B 21 -6.579 10.178 -2.850 1.00 0.73 C ATOM 341 O ALA B 21 -6.669 10.768 -1.792 1.00 0.99 O ATOM 342 CB ALA B 21 -8.859 9.148 -2.613 1.00 0.71 C ATOM 0 H ALA B 21 -7.067 7.707 -3.960 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.186 10.514 -4.174 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.166 9.951 -1.943 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.725 8.786 -3.167 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.435 8.331 -2.029 1.00 0.71 H new ATOM 348 N ASN B 22 -5.435 9.970 -3.423 1.00 0.73 N ATOM 349 CA ASN B 22 -4.173 10.454 -2.786 1.00 0.88 C ATOM 350 C ASN B 22 -3.089 10.698 -3.842 1.00 1.08 C ATOM 351 O ASN B 22 -1.967 10.253 -3.692 1.00 0.00 O ATOM 352 CB ASN B 22 -3.732 9.360 -1.822 1.00 0.93 C ATOM 353 CG ASN B 22 -4.749 9.232 -0.692 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.019 10.184 0.014 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.325 8.086 -0.492 1.00 0.94 N ATOM 0 H ASN B 22 -5.311 9.483 -4.311 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.336 11.400 -2.269 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.640 8.411 -2.351 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.749 9.595 -1.415 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.007 7.982 0.260 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.096 7.289 -1.086 1.00 0.94 H new ATOM 362 N PRO B 23 -3.447 11.433 -4.858 1.00 0.00 N ATOM 363 CA PRO B 23 -2.483 11.777 -5.917 1.00 0.00 C ATOM 364 C PRO B 23 -1.491 12.765 -5.315 1.00 0.00 C ATOM 365 O PRO B 23 -0.339 12.826 -5.691 1.00 0.00 O ATOM 366 CB PRO B 23 -3.342 12.418 -7.003 1.00 0.00 C ATOM 367 CG PRO B 23 -4.549 12.923 -6.285 1.00 0.00 C ATOM 368 CD PRO B 23 -4.760 12.014 -5.102 1.00 0.00 C ATOM 0 HA PRO B 23 -1.914 10.939 -6.321 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.810 13.228 -7.501 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.613 11.694 -7.772 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.404 13.953 -5.960 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.420 12.915 -6.940 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.118 12.567 -4.234 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.502 11.245 -5.318 1.00 0.00 H new