USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=0 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 : amide:sc= -1.77 K(o=-1.8,f=-0.07) USER MOD Single : B 17 GLN : amide:sc= -1.24 X(o=-1.2,f=-1.7) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.96! C(o=-7!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.751 -9.463 -1.256 1.00 0.61 N ATOM 81 CA ARG B 7 1.428 -9.052 -0.732 1.00 0.80 C ATOM 82 C ARG B 7 1.077 -7.666 -1.283 1.00 0.65 C ATOM 83 O ARG B 7 -0.067 -7.365 -1.558 1.00 0.56 O ATOM 84 CB ARG B 7 1.602 -9.035 0.792 1.00 1.16 C ATOM 85 CG ARG B 7 0.461 -8.252 1.459 1.00 1.10 C ATOM 86 CD ARG B 7 0.932 -7.713 2.814 1.00 0.92 C ATOM 87 NE ARG B 7 0.806 -6.224 2.704 1.00 0.41 N ATOM 88 CZ ARG B 7 1.730 -5.518 2.105 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.784 -6.093 1.586 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.595 -4.224 2.024 1.00 1.08 N ATOM 0 HA ARG B 7 0.616 -9.718 -1.024 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.620 -10.056 1.173 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.560 -8.582 1.049 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.148 -7.428 0.817 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.406 -8.898 1.595 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.320 -8.102 3.628 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.961 -8.008 3.020 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.009 -5.756 3.100 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.894 -7.105 1.645 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.496 -5.529 1.122 1.00 1.61 H new ATOM 0 HH21 ARG B 7 0.774 -3.771 2.426 1.00 1.08 H new ATOM 0 HH22 ARG B 7 2.310 -3.665 1.559 1.00 1.08 H new ATOM 104 N ARG B 8 2.068 -6.833 -1.463 1.00 0.68 N ATOM 105 CA ARG B 8 1.819 -5.466 -2.017 1.00 0.67 C ATOM 106 C ARG B 8 1.103 -5.586 -3.345 1.00 0.48 C ATOM 107 O ARG B 8 0.181 -4.847 -3.633 1.00 0.50 O ATOM 108 CB ARG B 8 3.208 -4.858 -2.209 1.00 0.77 C ATOM 109 CG ARG B 8 3.118 -3.330 -2.166 1.00 0.73 C ATOM 110 CD ARG B 8 3.066 -2.857 -0.710 1.00 0.73 C ATOM 111 NE ARG B 8 4.282 -3.434 -0.065 1.00 0.85 N ATOM 112 CZ ARG B 8 5.471 -2.937 -0.309 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.619 -1.924 -1.123 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.520 -3.458 0.267 1.00 1.16 N ATOM 0 H ARG B 8 3.044 -7.040 -1.250 1.00 0.68 H new ATOM 0 HA ARG B 8 1.198 -4.852 -1.365 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.881 -5.214 -1.429 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.627 -5.180 -3.163 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.979 -2.891 -2.671 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.229 -2.993 -2.700 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.068 -1.769 -0.650 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.158 -3.202 -0.216 1.00 0.73 H new ATOM 0 HE ARG B 8 4.187 -4.224 0.573 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.804 -1.511 -1.577 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.549 -1.547 -1.304 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.413 -4.248 0.903 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.447 -3.075 0.081 1.00 1.16 H new ATOM 128 N GLU B 9 1.485 -6.536 -4.143 1.00 0.38 N ATOM 129 CA GLU B 9 0.774 -6.720 -5.433 1.00 0.34 C ATOM 130 C GLU B 9 -0.677 -7.043 -5.109 1.00 0.31 C ATOM 131 O GLU B 9 -1.589 -6.684 -5.828 1.00 0.34 O ATOM 132 CB GLU B 9 1.468 -7.887 -6.137 1.00 0.40 C ATOM 133 CG GLU B 9 2.957 -7.571 -6.311 1.00 0.59 C ATOM 134 CD GLU B 9 3.401 -7.945 -7.727 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.890 -7.352 -8.663 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.243 -8.819 -7.851 1.00 1.88 O ATOM 0 H GLU B 9 2.249 -7.187 -3.962 1.00 0.38 H new ATOM 0 HA GLU B 9 0.796 -5.840 -6.076 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.345 -8.800 -5.555 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.008 -8.064 -7.109 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.137 -6.511 -6.131 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.544 -8.123 -5.577 1.00 0.59 H new ATOM 143 N ARG B 10 -0.890 -7.673 -3.988 1.00 0.31 N ATOM 144 CA ARG B 10 -2.271 -7.971 -3.555 1.00 0.38 C ATOM 145 C ARG B 10 -2.868 -6.696 -2.968 1.00 0.35 C ATOM 146 O ARG B 10 -4.066 -6.581 -2.799 1.00 0.40 O ATOM 147 CB ARG B 10 -2.139 -9.058 -2.485 1.00 0.46 C ATOM 148 CG ARG B 10 -2.815 -10.339 -2.972 1.00 0.73 C ATOM 149 CD ARG B 10 -2.159 -11.547 -2.300 1.00 0.67 C ATOM 150 NE ARG B 10 -2.950 -12.725 -2.759 1.00 1.55 N ATOM 151 CZ ARG B 10 -4.151 -12.953 -2.285 1.00 2.12 C ATOM 152 NH1 ARG B 10 -4.686 -12.152 -1.399 1.00 3.14 N ATOM 153 NH2 ARG B 10 -4.822 -13.991 -2.704 1.00 2.20 N ATOM 0 H ARG B 10 -0.158 -7.994 -3.354 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.917 -8.307 -4.366 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.087 -9.248 -2.272 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.597 -8.724 -1.554 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.879 -10.313 -2.739 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.728 -10.420 -4.055 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.112 -11.638 -2.589 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.183 -11.455 -1.214 1.00 0.67 H new ATOM 0 HE ARG B 10 -2.552 -13.361 -3.450 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -4.168 -11.338 -1.069 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -5.621 -12.342 -1.039 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -4.412 -14.618 -3.396 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -5.757 -14.175 -2.340 1.00 2.20 H new ATOM 167 N ARG B 11 -2.037 -5.724 -2.676 1.00 0.29 N ATOM 168 CA ARG B 11 -2.563 -4.454 -2.125 1.00 0.29 C ATOM 169 C ARG B 11 -2.847 -3.475 -3.257 1.00 0.24 C ATOM 170 O ARG B 11 -3.292 -2.375 -3.020 1.00 0.25 O ATOM 171 CB ARG B 11 -1.471 -3.894 -1.218 1.00 0.32 C ATOM 172 CG ARG B 11 -1.250 -4.808 -0.006 1.00 0.41 C ATOM 173 CD ARG B 11 -2.575 -5.049 0.731 1.00 0.55 C ATOM 174 NE ARG B 11 -2.728 -6.535 0.763 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.839 -7.085 1.188 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.839 -6.345 1.595 1.00 3.24 N ATOM 177 NH2 ARG B 11 -3.948 -8.385 1.206 1.00 1.76 N ATOM 0 H ARG B 11 -1.025 -5.763 -2.797 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.492 -4.614 -1.578 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.542 -3.794 -1.779 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.748 -2.895 -0.881 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.829 -5.759 -0.332 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.527 -4.355 0.672 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.549 -4.632 1.738 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.409 -4.576 0.211 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.959 -7.128 0.451 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.759 -5.328 1.584 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -5.699 -6.785 1.923 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.171 -8.966 0.891 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -4.810 -8.820 1.536 1.00 1.76 H new ATOM 191 N ALA B 12 -2.618 -3.862 -4.491 1.00 0.24 N ATOM 192 CA ALA B 12 -2.920 -2.921 -5.612 1.00 0.28 C ATOM 193 C ALA B 12 -4.368 -2.459 -5.468 1.00 0.31 C ATOM 194 O ALA B 12 -4.732 -1.370 -5.866 1.00 0.33 O ATOM 195 CB ALA B 12 -2.729 -3.738 -6.892 1.00 0.34 C ATOM 0 H ALA B 12 -2.243 -4.770 -4.765 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.282 -2.037 -5.620 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.934 -3.110 -7.759 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.702 -4.101 -6.942 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.414 -4.586 -6.888 1.00 0.34 H new ATOM 201 N GLU B 13 -5.187 -3.279 -4.857 1.00 0.34 N ATOM 202 CA GLU B 13 -6.600 -2.889 -4.631 1.00 0.41 C ATOM 203 C GLU B 13 -6.637 -1.881 -3.485 1.00 0.38 C ATOM 204 O GLU B 13 -7.427 -0.959 -3.484 1.00 0.42 O ATOM 205 CB GLU B 13 -7.327 -4.181 -4.255 1.00 0.48 C ATOM 206 CG GLU B 13 -7.356 -5.119 -5.464 1.00 0.52 C ATOM 207 CD GLU B 13 -7.343 -6.572 -4.984 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.277 -7.050 -4.634 1.00 1.18 O ATOM 209 OE2 GLU B 13 -8.399 -7.183 -4.978 1.00 1.15 O ATOM 0 H GLU B 13 -4.931 -4.202 -4.507 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.067 -2.428 -5.501 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.823 -4.664 -3.418 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.343 -3.958 -3.930 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.247 -4.931 -6.062 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.495 -4.929 -6.106 1.00 0.52 H new ATOM 216 N LYS B 14 -5.750 -2.025 -2.529 1.00 0.33 N ATOM 217 CA LYS B 14 -5.699 -1.045 -1.412 1.00 0.33 C ATOM 218 C LYS B 14 -4.987 0.201 -1.930 1.00 0.28 C ATOM 219 O LYS B 14 -5.328 1.324 -1.611 1.00 0.30 O ATOM 220 CB LYS B 14 -4.870 -1.729 -0.319 1.00 0.31 C ATOM 221 CG LYS B 14 -5.577 -3.004 0.145 1.00 0.38 C ATOM 222 CD LYS B 14 -6.876 -2.638 0.865 1.00 1.23 C ATOM 223 CE LYS B 14 -7.490 -3.897 1.482 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.915 -3.548 1.735 1.00 1.83 N ATOM 0 H LYS B 14 -5.064 -2.778 -2.479 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.678 -0.754 -1.032 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.878 -1.970 -0.700 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.732 -1.051 0.524 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.792 -3.645 -0.710 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.927 -3.570 0.812 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.678 -1.899 1.641 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.577 -2.184 0.164 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.406 -4.748 0.807 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.981 -4.172 2.406 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.402 -4.363 2.158 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.964 -2.739 2.387 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.376 -3.298 0.837 1.00 1.83 H new ATOM 238 N GLN B 15 -4.004 -0.019 -2.755 1.00 0.25 N ATOM 239 CA GLN B 15 -3.231 1.093 -3.363 1.00 0.24 C ATOM 240 C GLN B 15 -4.110 1.848 -4.353 1.00 0.28 C ATOM 241 O GLN B 15 -4.218 3.052 -4.305 1.00 0.28 O ATOM 242 CB GLN B 15 -2.080 0.385 -4.089 1.00 0.24 C ATOM 243 CG GLN B 15 -0.777 0.617 -3.330 1.00 0.25 C ATOM 244 CD GLN B 15 0.167 -0.558 -3.581 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.189 -0.409 -4.220 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.138 -1.731 -3.098 1.00 0.33 N ATOM 0 H GLN B 15 -3.698 -0.949 -3.040 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.877 1.823 -2.635 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.285 -0.683 -4.162 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.992 0.763 -5.108 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.313 1.548 -3.656 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.977 0.717 -2.263 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -0.997 -1.854 -2.562 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.482 -2.525 -3.257 1.00 0.33 H new ATOM 255 N ALA B 16 -4.747 1.146 -5.244 1.00 0.35 N ATOM 256 CA ALA B 16 -5.630 1.832 -6.232 1.00 0.41 C ATOM 257 C ALA B 16 -6.831 2.436 -5.509 1.00 0.40 C ATOM 258 O ALA B 16 -7.393 3.424 -5.944 1.00 0.43 O ATOM 259 CB ALA B 16 -6.073 0.743 -7.209 1.00 0.48 C ATOM 0 H ALA B 16 -4.697 0.131 -5.334 1.00 0.35 H new ATOM 0 HA ALA B 16 -5.123 2.645 -6.752 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.727 1.177 -7.965 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.197 0.309 -7.692 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.611 -0.035 -6.667 1.00 0.48 H new ATOM 265 N GLN B 17 -7.212 1.876 -4.390 1.00 0.40 N ATOM 266 CA GLN B 17 -8.355 2.457 -3.634 1.00 0.42 C ATOM 267 C GLN B 17 -7.843 3.680 -2.892 1.00 0.37 C ATOM 268 O GLN B 17 -8.514 4.685 -2.764 1.00 0.40 O ATOM 269 CB GLN B 17 -8.794 1.370 -2.653 1.00 0.45 C ATOM 270 CG GLN B 17 -9.763 0.414 -3.349 1.00 0.53 C ATOM 271 CD GLN B 17 -9.970 -0.828 -2.481 1.00 0.66 C ATOM 272 OE1 GLN B 17 -9.801 -1.940 -2.941 1.00 1.06 O ATOM 273 NE2 GLN B 17 -10.332 -0.686 -1.235 1.00 1.33 N ATOM 0 H GLN B 17 -6.784 1.050 -3.972 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.188 2.759 -4.268 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.925 0.822 -2.289 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.273 1.822 -1.784 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.717 0.911 -3.524 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.369 0.127 -4.324 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.474 0.247 -0.848 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -10.473 -1.508 -0.648 1.00 1.33 H new ATOM 282 N TRP B 18 -6.630 3.596 -2.435 1.00 0.32 N ATOM 283 CA TRP B 18 -6.007 4.739 -1.728 1.00 0.30 C ATOM 284 C TRP B 18 -5.593 5.782 -2.757 1.00 0.31 C ATOM 285 O TRP B 18 -5.861 6.960 -2.623 1.00 0.35 O ATOM 286 CB TRP B 18 -4.761 4.154 -1.067 1.00 0.25 C ATOM 287 CG TRP B 18 -3.949 5.269 -0.500 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.974 5.709 0.775 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.992 6.095 -1.195 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.091 6.772 0.891 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.456 7.037 -0.299 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.546 6.106 -2.511 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.501 7.964 -0.706 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.594 7.023 -2.927 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.069 7.951 -2.034 1.00 0.38 C ATOM 0 H TRP B 18 -6.036 2.771 -2.523 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.675 5.209 -1.007 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.044 3.455 -0.280 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.175 3.593 -1.795 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.580 5.302 1.571 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.932 7.293 1.753 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.945 5.393 -3.217 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.100 8.682 -0.006 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.257 7.017 -3.953 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.327 8.662 -2.368 1.00 0.38 H new ATOM 306 N LYS B 19 -4.937 5.335 -3.786 1.00 0.30 N ATOM 307 CA LYS B 19 -4.478 6.260 -4.853 1.00 0.37 C ATOM 308 C LYS B 19 -5.692 6.957 -5.428 1.00 0.46 C ATOM 309 O LYS B 19 -5.650 8.116 -5.794 1.00 0.70 O ATOM 310 CB LYS B 19 -3.814 5.377 -5.913 1.00 0.40 C ATOM 311 CG LYS B 19 -2.415 4.954 -5.459 1.00 0.49 C ATOM 312 CD LYS B 19 -1.693 4.262 -6.616 1.00 0.96 C ATOM 313 CE LYS B 19 -0.679 3.261 -6.062 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.189 2.510 -7.254 1.00 1.92 N ATOM 0 H LYS B 19 -4.696 4.355 -3.935 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.783 7.018 -4.490 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.426 4.494 -6.094 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.748 5.919 -6.857 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.848 5.825 -5.131 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.486 4.280 -4.605 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -2.414 3.750 -7.253 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.187 5.002 -7.237 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.139 3.769 -5.552 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -1.141 2.592 -5.336 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.512 1.803 -6.955 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.989 2.031 -7.715 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.252 3.172 -7.924 1.00 1.92 H new ATOM 328 N ALA B 20 -6.788 6.256 -5.492 1.00 0.44 N ATOM 329 CA ALA B 20 -8.017 6.880 -6.024 1.00 0.52 C ATOM 330 C ALA B 20 -8.396 8.076 -5.154 1.00 0.56 C ATOM 331 O ALA B 20 -8.964 9.045 -5.619 1.00 0.74 O ATOM 332 CB ALA B 20 -9.093 5.804 -5.942 1.00 0.55 C ATOM 0 H ALA B 20 -6.881 5.283 -5.199 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.890 7.238 -7.046 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -10.034 6.201 -6.322 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.794 4.944 -6.541 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.222 5.496 -4.904 1.00 0.55 H new ATOM 338 N ALA B 21 -8.077 8.013 -3.887 1.00 0.54 N ATOM 339 CA ALA B 21 -8.409 9.144 -2.977 1.00 0.66 C ATOM 340 C ALA B 21 -7.136 9.738 -2.388 1.00 0.73 C ATOM 341 O ALA B 21 -7.136 10.315 -1.319 1.00 0.99 O ATOM 342 CB ALA B 21 -9.288 8.541 -1.884 1.00 0.71 C ATOM 0 H ALA B 21 -7.601 7.226 -3.445 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.920 9.954 -3.498 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.572 9.319 -1.175 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.185 8.114 -2.333 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.736 7.759 -1.363 1.00 0.71 H new ATOM 348 N ASN B 22 -6.063 9.620 -3.104 1.00 0.73 N ATOM 349 CA ASN B 22 -4.769 10.194 -2.631 1.00 0.88 C ATOM 350 C ASN B 22 -3.848 10.497 -3.816 1.00 1.08 C ATOM 351 O ASN B 22 -2.694 10.115 -3.817 1.00 0.00 O ATOM 352 CB ASN B 22 -4.138 9.138 -1.731 1.00 0.93 C ATOM 353 CG ASN B 22 -4.974 8.977 -0.463 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.145 9.912 0.294 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.501 7.820 -0.203 1.00 0.94 N ATOM 0 H ASN B 22 -6.019 9.147 -4.007 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.927 11.131 -2.098 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.074 8.187 -2.259 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.120 9.428 -1.472 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.061 7.693 0.640 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.355 7.038 -0.841 1.00 0.94 H new ATOM 362 N PRO B 23 -4.379 11.207 -4.774 1.00 0.00 N ATOM 363 CA PRO B 23 -3.583 11.598 -5.951 1.00 0.00 C ATOM 364 C PRO B 23 -2.584 12.651 -5.488 1.00 0.00 C ATOM 365 O PRO B 23 -1.520 12.819 -6.050 1.00 0.00 O ATOM 366 CB PRO B 23 -4.614 12.172 -6.920 1.00 0.00 C ATOM 367 CG PRO B 23 -5.747 12.611 -6.053 1.00 0.00 C ATOM 368 CD PRO B 23 -5.742 11.717 -4.839 1.00 0.00 C ATOM 0 HA PRO B 23 -3.020 10.792 -6.422 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -4.203 13.007 -7.487 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.936 11.424 -7.644 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.630 13.655 -5.764 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.694 12.532 -6.586 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.003 12.270 -3.937 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.465 10.908 -4.938 1.00 0.00 H new