USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=3 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= -0.158 F(o=-2.3,f=-0.16) USER MOD Single : B 17 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.5) USER MOD Single : B 19 LYS NZ :NH3+ 157:sc= -0.0595 (180deg=-0.116) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.65! C(o=-6.2!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.722 -9.393 -1.095 1.00 0.61 N ATOM 81 CA ARG B 7 1.395 -8.952 -0.610 1.00 0.80 C ATOM 82 C ARG B 7 1.070 -7.582 -1.212 1.00 0.65 C ATOM 83 O ARG B 7 -0.067 -7.275 -1.507 1.00 0.56 O ATOM 84 CB ARG B 7 1.547 -8.884 0.913 1.00 1.16 C ATOM 85 CG ARG B 7 0.414 -8.061 1.541 1.00 1.10 C ATOM 86 CD ARG B 7 0.888 -7.480 2.876 1.00 0.92 C ATOM 87 NE ARG B 7 0.794 -5.997 2.713 1.00 0.41 N ATOM 88 CZ ARG B 7 1.741 -5.328 2.105 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.792 -5.940 1.625 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.631 -4.034 1.977 1.00 1.08 N ATOM 0 HA ARG B 7 0.581 -9.618 -0.894 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.543 -9.892 1.328 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.509 -8.439 1.167 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.116 -7.258 0.867 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.464 -8.689 1.696 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.264 -7.826 3.700 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.910 -7.788 3.099 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.018 -5.500 3.080 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.882 -6.951 1.722 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.522 -5.406 1.154 1.00 1.61 H new ATOM 0 HH21 ARG B 7 0.812 -3.552 2.349 1.00 1.08 H new ATOM 0 HH22 ARG B 7 2.364 -3.504 1.505 1.00 1.08 H new ATOM 104 N ARG B 8 2.072 -6.766 -1.411 1.00 0.68 N ATOM 105 CA ARG B 8 1.838 -5.419 -2.015 1.00 0.67 C ATOM 106 C ARG B 8 1.121 -5.588 -3.337 1.00 0.48 C ATOM 107 O ARG B 8 0.198 -4.861 -3.651 1.00 0.50 O ATOM 108 CB ARG B 8 3.234 -4.829 -2.226 1.00 0.77 C ATOM 109 CG ARG B 8 3.160 -3.301 -2.229 1.00 0.73 C ATOM 110 CD ARG B 8 3.071 -2.788 -0.790 1.00 0.73 C ATOM 111 NE ARG B 8 4.282 -3.334 -0.107 1.00 0.85 N ATOM 112 CZ ARG B 8 5.469 -2.831 -0.342 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.622 -1.839 -1.180 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.510 -3.328 0.267 1.00 1.16 N ATOM 0 H ARG B 8 3.044 -6.974 -1.181 1.00 0.68 H new ATOM 0 HA ARG B 8 1.224 -4.772 -1.389 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.904 -5.167 -1.436 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.649 -5.183 -3.170 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.040 -2.885 -2.720 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.291 -2.970 -2.798 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.059 -1.698 -0.760 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.157 -3.130 -0.305 1.00 0.73 H new ATOM 0 HE ARG B 8 4.184 -4.108 0.550 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.812 -1.447 -1.660 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.552 -1.457 -1.354 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.397 -4.103 0.921 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.437 -2.942 0.089 1.00 1.16 H new ATOM 128 N GLU B 9 1.497 -6.573 -4.097 1.00 0.38 N ATOM 129 CA GLU B 9 0.779 -6.808 -5.374 1.00 0.34 C ATOM 130 C GLU B 9 -0.669 -7.115 -5.028 1.00 0.31 C ATOM 131 O GLU B 9 -1.589 -6.757 -5.737 1.00 0.34 O ATOM 132 CB GLU B 9 1.466 -8.008 -6.030 1.00 0.40 C ATOM 133 CG GLU B 9 2.895 -7.626 -6.433 1.00 0.59 C ATOM 134 CD GLU B 9 3.065 -7.792 -7.945 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.692 -8.838 -8.451 1.00 1.88 O ATOM 136 OE2 GLU B 9 3.564 -6.870 -8.570 1.00 1.73 O ATOM 0 H GLU B 9 2.260 -7.218 -3.893 1.00 0.38 H new ATOM 0 HA GLU B 9 0.799 -5.956 -6.053 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.485 -8.851 -5.339 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.903 -8.327 -6.907 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.101 -6.595 -6.145 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.613 -8.254 -5.905 1.00 0.59 H new ATOM 143 N ARG B 10 -0.870 -7.731 -3.896 1.00 0.31 N ATOM 144 CA ARG B 10 -2.247 -8.016 -3.437 1.00 0.38 C ATOM 145 C ARG B 10 -2.851 -6.720 -2.908 1.00 0.35 C ATOM 146 O ARG B 10 -4.049 -6.602 -2.750 1.00 0.40 O ATOM 147 CB ARG B 10 -2.098 -9.046 -2.315 1.00 0.46 C ATOM 148 CG ARG B 10 -2.691 -10.383 -2.757 1.00 0.73 C ATOM 149 CD ARG B 10 -2.072 -11.511 -1.928 1.00 0.67 C ATOM 150 NE ARG B 10 -3.117 -12.573 -1.880 1.00 1.55 N ATOM 151 CZ ARG B 10 -4.195 -12.418 -1.149 1.00 2.12 C ATOM 152 NH1 ARG B 10 -4.376 -11.328 -0.448 1.00 2.20 N ATOM 153 NH2 ARG B 10 -5.097 -13.361 -1.122 1.00 3.14 N ATOM 0 H ARG B 10 -0.131 -8.049 -3.269 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.895 -8.395 -4.227 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.045 -9.171 -2.061 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.603 -8.693 -1.416 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.773 -10.374 -2.629 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.497 -10.547 -3.817 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.155 -11.880 -2.387 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.812 -11.168 -0.927 1.00 0.67 H new ATOM 0 HE ARG B 10 -2.993 -13.429 -2.421 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -3.675 -10.588 -0.466 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -5.218 -11.219 0.117 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -4.961 -14.212 -1.667 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -5.938 -13.247 -0.556 1.00 3.14 H new ATOM 167 N ARG B 11 -2.025 -5.733 -2.648 1.00 0.29 N ATOM 168 CA ARG B 11 -2.560 -4.446 -2.152 1.00 0.29 C ATOM 169 C ARG B 11 -2.840 -3.513 -3.322 1.00 0.24 C ATOM 170 O ARG B 11 -3.288 -2.405 -3.130 1.00 0.25 O ATOM 171 CB ARG B 11 -1.477 -3.847 -1.261 1.00 0.32 C ATOM 172 CG ARG B 11 -1.260 -4.718 -0.017 1.00 0.41 C ATOM 173 CD ARG B 11 -2.573 -4.867 0.762 1.00 0.55 C ATOM 174 NE ARG B 11 -2.671 -6.326 1.064 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.504 -6.767 1.976 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.267 -5.939 2.642 1.00 1.76 N ATOM 177 NH2 ARG B 11 -3.572 -8.047 2.222 1.00 3.24 N ATOM 0 H ARG B 11 -1.012 -5.772 -2.760 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.493 -4.589 -1.606 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.545 -3.762 -1.819 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.762 -2.839 -0.961 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.890 -5.700 -0.312 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.499 -4.269 0.621 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.561 -4.273 1.676 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.424 -4.527 0.172 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.084 -6.987 0.555 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.218 -4.938 2.455 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -4.911 -6.295 3.349 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -2.979 -8.698 1.706 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -4.218 -8.397 2.930 1.00 3.24 H new ATOM 191 N ALA B 12 -2.602 -3.945 -4.537 1.00 0.24 N ATOM 192 CA ALA B 12 -2.896 -3.048 -5.696 1.00 0.28 C ATOM 193 C ALA B 12 -4.347 -2.583 -5.582 1.00 0.31 C ATOM 194 O ALA B 12 -4.710 -1.514 -6.030 1.00 0.33 O ATOM 195 CB ALA B 12 -2.693 -3.910 -6.942 1.00 0.34 C ATOM 0 H ALA B 12 -2.224 -4.862 -4.773 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.259 -2.164 -5.732 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.892 -3.314 -7.833 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.665 -4.272 -6.970 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.376 -4.759 -6.913 1.00 0.34 H new ATOM 201 N GLU B 13 -5.168 -3.375 -4.940 1.00 0.34 N ATOM 202 CA GLU B 13 -6.583 -2.978 -4.743 1.00 0.41 C ATOM 203 C GLU B 13 -6.637 -1.939 -3.627 1.00 0.38 C ATOM 204 O GLU B 13 -7.431 -1.022 -3.661 1.00 0.42 O ATOM 205 CB GLU B 13 -7.317 -4.257 -4.336 1.00 0.48 C ATOM 206 CG GLU B 13 -7.206 -5.293 -5.459 1.00 0.52 C ATOM 207 CD GLU B 13 -8.532 -5.370 -6.219 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.493 -5.857 -5.645 1.00 1.15 O ATOM 209 OE2 GLU B 13 -8.564 -4.941 -7.360 1.00 1.18 O ATOM 0 H GLU B 13 -4.913 -4.280 -4.545 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.035 -2.542 -5.634 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.890 -4.656 -3.416 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.365 -4.038 -4.132 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -6.400 -5.021 -6.140 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.956 -6.269 -5.044 1.00 0.52 H new ATOM 216 N LYS B 14 -5.764 -2.053 -2.657 1.00 0.33 N ATOM 217 CA LYS B 14 -5.734 -1.044 -1.566 1.00 0.33 C ATOM 218 C LYS B 14 -4.996 0.183 -2.094 1.00 0.28 C ATOM 219 O LYS B 14 -5.324 1.314 -1.794 1.00 0.30 O ATOM 220 CB LYS B 14 -4.949 -1.707 -0.430 1.00 0.31 C ATOM 221 CG LYS B 14 -5.683 -2.963 0.043 1.00 0.38 C ATOM 222 CD LYS B 14 -6.905 -2.560 0.869 1.00 1.23 C ATOM 223 CE LYS B 14 -7.552 -3.811 1.470 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.931 -3.389 1.843 1.00 1.83 N ATOM 0 H LYS B 14 -5.075 -2.801 -2.578 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.721 -0.733 -1.224 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.947 -1.967 -0.772 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.832 -1.009 0.399 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.992 -3.561 -0.814 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.015 -3.584 0.641 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.610 -1.873 1.663 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.623 -2.032 0.241 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.571 -4.630 0.751 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.998 -4.163 2.340 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.439 -4.194 2.263 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.882 -2.613 2.533 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.437 -3.065 0.994 1.00 1.83 H new ATOM 238 N GLN B 15 -4.009 -0.060 -2.907 1.00 0.25 N ATOM 239 CA GLN B 15 -3.218 1.032 -3.520 1.00 0.24 C ATOM 240 C GLN B 15 -4.062 1.739 -4.570 1.00 0.28 C ATOM 241 O GLN B 15 -4.177 2.941 -4.577 1.00 0.28 O ATOM 242 CB GLN B 15 -2.033 0.312 -4.174 1.00 0.24 C ATOM 243 CG GLN B 15 -0.759 0.603 -3.389 1.00 0.25 C ATOM 244 CD GLN B 15 0.215 -0.562 -3.560 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.130 -1.745 -3.132 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.298 -0.396 -4.088 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.712 -0.998 -3.177 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.896 1.788 -2.804 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.218 -0.762 -4.201 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.919 0.642 -5.206 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.303 1.528 -3.742 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.992 0.745 -2.334 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.566 0.530 -4.422 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.938 -1.183 -4.197 1.00 0.33 H new ATOM 255 N ALA B 16 -4.665 0.996 -5.450 1.00 0.35 N ATOM 256 CA ALA B 16 -5.515 1.635 -6.494 1.00 0.41 C ATOM 257 C ALA B 16 -6.726 2.288 -5.832 1.00 0.40 C ATOM 258 O ALA B 16 -7.255 3.268 -6.320 1.00 0.43 O ATOM 259 CB ALA B 16 -5.946 0.498 -7.422 1.00 0.48 C ATOM 0 H ALA B 16 -4.609 -0.021 -5.494 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.988 2.413 -7.045 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.576 0.896 -8.217 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.064 0.030 -7.859 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.506 -0.244 -6.853 1.00 0.48 H new ATOM 265 N GLN B 17 -7.152 1.775 -4.706 1.00 0.40 N ATOM 266 CA GLN B 17 -8.307 2.403 -4.007 1.00 0.42 C ATOM 267 C GLN B 17 -7.801 3.642 -3.292 1.00 0.37 C ATOM 268 O GLN B 17 -8.444 4.673 -3.258 1.00 0.40 O ATOM 269 CB GLN B 17 -8.795 1.361 -3.001 1.00 0.45 C ATOM 270 CG GLN B 17 -9.742 0.380 -3.693 1.00 0.53 C ATOM 271 CD GLN B 17 -10.030 -0.796 -2.758 1.00 0.66 C ATOM 272 OE1 GLN B 17 -9.834 -1.938 -3.120 1.00 1.06 O ATOM 273 NE2 GLN B 17 -10.493 -0.562 -1.561 1.00 1.33 N ATOM 0 H GLN B 17 -6.753 0.957 -4.246 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.113 2.696 -4.680 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.946 0.824 -2.578 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.306 1.852 -2.173 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.672 0.882 -3.960 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.296 0.020 -4.620 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.658 0.397 -1.256 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -10.690 -1.338 -0.930 1.00 1.33 H new ATOM 282 N TRP B 18 -6.625 3.544 -2.748 1.00 0.32 N ATOM 283 CA TRP B 18 -6.020 4.706 -2.057 1.00 0.30 C ATOM 284 C TRP B 18 -5.541 5.705 -3.104 1.00 0.31 C ATOM 285 O TRP B 18 -5.791 6.891 -3.026 1.00 0.35 O ATOM 286 CB TRP B 18 -4.815 4.135 -1.313 1.00 0.25 C ATOM 287 CG TRP B 18 -4.031 5.266 -0.739 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.121 5.749 0.518 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.045 6.071 -1.411 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.242 6.814 0.644 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.552 7.040 -0.521 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.537 6.038 -2.701 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.579 7.954 -0.911 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.568 6.942 -3.102 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.085 7.899 -2.216 1.00 0.38 C ATOM 0 H TRP B 18 -6.053 2.700 -2.753 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.717 5.211 -1.389 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.143 3.462 -0.521 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.194 3.550 -1.991 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.769 5.370 1.295 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.123 7.361 1.496 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.901 5.300 -3.400 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.211 8.694 -0.216 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.184 6.904 -4.111 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.328 8.599 -2.537 1.00 0.38 H new ATOM 306 N LYS B 19 -4.848 5.208 -4.085 1.00 0.30 N ATOM 307 CA LYS B 19 -4.322 6.082 -5.165 1.00 0.37 C ATOM 308 C LYS B 19 -5.491 6.763 -5.842 1.00 0.46 C ATOM 309 O LYS B 19 -5.414 7.903 -6.255 1.00 0.70 O ATOM 310 CB LYS B 19 -3.607 5.146 -6.144 1.00 0.40 C ATOM 311 CG LYS B 19 -2.255 4.708 -5.574 1.00 0.49 C ATOM 312 CD LYS B 19 -1.477 3.933 -6.641 1.00 0.96 C ATOM 313 CE LYS B 19 0.019 4.231 -6.504 1.00 1.30 C ATOM 314 NZ LYS B 19 0.663 2.900 -6.332 1.00 1.92 N ATOM 0 H LYS B 19 -4.620 4.219 -4.186 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.644 6.852 -4.796 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.227 4.271 -6.339 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.460 5.651 -7.098 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.684 5.579 -5.254 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.405 4.084 -4.693 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.657 2.863 -6.531 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.825 4.214 -7.635 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.402 4.743 -7.387 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.216 4.878 -5.649 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.662 2.958 -6.616 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.603 2.612 -5.335 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.175 2.199 -6.925 1.00 1.92 H new ATOM 328 N ALA B 20 -6.589 6.068 -5.943 1.00 0.44 N ATOM 329 CA ALA B 20 -7.777 6.676 -6.579 1.00 0.52 C ATOM 330 C ALA B 20 -8.189 7.923 -5.799 1.00 0.56 C ATOM 331 O ALA B 20 -8.739 8.859 -6.344 1.00 0.74 O ATOM 332 CB ALA B 20 -8.867 5.617 -6.500 1.00 0.55 C ATOM 0 H ALA B 20 -6.710 5.110 -5.613 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.588 6.978 -7.609 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.780 6.000 -6.955 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.544 4.722 -7.033 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.058 5.369 -5.456 1.00 0.55 H new ATOM 338 N ALA B 21 -7.923 7.937 -4.518 1.00 0.54 N ATOM 339 CA ALA B 21 -8.292 9.120 -3.692 1.00 0.66 C ATOM 340 C ALA B 21 -7.054 9.715 -3.032 1.00 0.73 C ATOM 341 O ALA B 21 -7.128 10.364 -2.007 1.00 0.99 O ATOM 342 CB ALA B 21 -9.267 8.589 -2.644 1.00 0.71 C ATOM 0 H ALA B 21 -7.466 7.179 -4.011 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.738 9.915 -4.290 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.585 9.406 -1.996 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.137 8.161 -3.141 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.776 7.821 -2.046 1.00 0.71 H new ATOM 348 N ASN B 22 -5.924 9.515 -3.637 1.00 0.73 N ATOM 349 CA ASN B 22 -4.657 10.082 -3.084 1.00 0.88 C ATOM 350 C ASN B 22 -3.611 10.266 -4.192 1.00 1.08 C ATOM 351 O ASN B 22 -2.476 9.861 -4.043 1.00 0.00 O ATOM 352 CB ASN B 22 -4.151 9.079 -2.053 1.00 0.93 C ATOM 353 CG ASN B 22 -5.137 8.981 -0.895 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.673 7.830 -0.624 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -5.421 9.958 -0.232 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.816 8.980 -4.498 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.834 11.062 -2.640 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.024 8.101 -2.517 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.173 9.387 -1.684 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -4.998 10.861 -0.447 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -6.082 9.876 0.540 1.00 0.94 H new ATOM 362 N PRO B 23 -4.020 10.906 -5.253 1.00 0.00 N ATOM 363 CA PRO B 23 -3.097 11.182 -6.368 1.00 0.00 C ATOM 364 C PRO B 23 -2.136 12.269 -5.903 1.00 0.00 C ATOM 365 O PRO B 23 -1.002 12.347 -6.326 1.00 0.00 O ATOM 366 CB PRO B 23 -4.008 11.673 -7.489 1.00 0.00 C ATOM 367 CG PRO B 23 -5.218 12.203 -6.792 1.00 0.00 C ATOM 368 CD PRO B 23 -5.352 11.435 -5.502 1.00 0.00 C ATOM 0 HA PRO B 23 -2.502 10.330 -6.697 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.522 12.447 -8.083 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.267 10.864 -8.171 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.115 13.270 -6.597 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.106 12.077 -7.411 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.681 12.081 -4.688 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.087 10.635 -5.591 1.00 0.00 H new