USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 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= -0.231 F(o=-1.4,f=-0.23) USER MOD Single : B 17 GLN : amide:sc= -0.157 X(o=-0.16,f=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -6.13! C(o=-7.1!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.531 -9.167 -1.183 1.00 0.61 N ATOM 81 CA ARG B 7 1.180 -8.744 -0.757 1.00 0.80 C ATOM 82 C ARG B 7 0.879 -7.363 -1.338 1.00 0.65 C ATOM 83 O ARG B 7 -0.243 -7.045 -1.671 1.00 0.56 O ATOM 84 CB ARG B 7 1.234 -8.701 0.770 1.00 1.16 C ATOM 85 CG ARG B 7 -0.053 -8.071 1.323 1.00 1.10 C ATOM 86 CD ARG B 7 0.167 -7.675 2.782 1.00 0.92 C ATOM 87 NE ARG B 7 -0.714 -6.493 3.015 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.008 -6.648 3.158 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.551 -7.839 3.099 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.766 -5.607 3.363 1.00 1.08 N ATOM 0 HA ARG B 7 0.395 -9.417 -1.102 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.355 -9.709 1.166 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.100 -8.125 1.096 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.326 -7.196 0.734 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.880 -8.777 1.246 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.091 -8.494 3.453 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.212 -7.427 2.968 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.307 -5.559 3.063 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.966 -8.659 2.940 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.559 -7.946 3.212 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.352 -4.676 3.412 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.773 -5.724 3.475 1.00 1.08 H new ATOM 104 N ARG B 8 1.890 -6.547 -1.476 1.00 0.68 N ATOM 105 CA ARG B 8 1.683 -5.186 -2.051 1.00 0.67 C ATOM 106 C ARG B 8 1.014 -5.319 -3.403 1.00 0.48 C ATOM 107 O ARG B 8 0.098 -4.588 -3.728 1.00 0.50 O ATOM 108 CB ARG B 8 3.093 -4.602 -2.191 1.00 0.77 C ATOM 109 CG ARG B 8 3.106 -3.117 -1.802 1.00 0.73 C ATOM 110 CD ARG B 8 2.448 -2.889 -0.425 1.00 0.73 C ATOM 111 NE ARG B 8 2.691 -4.133 0.372 1.00 0.85 N ATOM 112 CZ ARG B 8 1.974 -4.393 1.439 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.035 -3.577 1.833 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.200 -5.480 2.118 1.00 1.16 N ATOM 0 H ARG B 8 2.852 -6.765 -1.215 1.00 0.68 H new ATOM 0 HA ARG B 8 1.048 -4.549 -1.435 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.786 -5.155 -1.557 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.439 -4.717 -3.218 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.134 -2.754 -1.780 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.579 -2.537 -2.559 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.879 -2.019 0.072 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.380 -2.699 -0.532 1.00 0.73 H new ATOM 0 HE ARG B 8 3.421 -4.784 0.083 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.849 -2.722 1.309 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.487 -3.794 2.665 1.00 1.43 H new ATOM 0 HH21 ARG B 8 2.932 -6.125 1.820 1.00 1.16 H new ATOM 0 HH22 ARG B 8 1.645 -5.687 2.949 1.00 1.16 H new ATOM 128 N GLU B 9 1.425 -6.278 -4.177 1.00 0.38 N ATOM 129 CA GLU B 9 0.757 -6.478 -5.487 1.00 0.34 C ATOM 130 C GLU B 9 -0.698 -6.819 -5.202 1.00 0.31 C ATOM 131 O GLU B 9 -1.598 -6.438 -5.925 1.00 0.34 O ATOM 132 CB GLU B 9 1.488 -7.638 -6.163 1.00 0.40 C ATOM 133 CG GLU B 9 2.979 -7.309 -6.277 1.00 0.59 C ATOM 134 CD GLU B 9 3.501 -7.757 -7.644 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.039 -7.221 -8.637 1.00 1.88 O ATOM 136 OE2 GLU B 9 4.354 -8.628 -7.674 1.00 1.73 O ATOM 0 H GLU B 9 2.184 -6.925 -3.964 1.00 0.38 H new ATOM 0 HA GLU B 9 0.786 -5.602 -6.135 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.350 -8.553 -5.587 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.068 -7.818 -7.153 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.136 -6.238 -6.150 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.534 -7.809 -5.483 1.00 0.59 H new ATOM 143 N ARG B 10 -0.927 -7.487 -4.107 1.00 0.31 N ATOM 144 CA ARG B 10 -2.316 -7.806 -3.705 1.00 0.38 C ATOM 145 C ARG B 10 -2.956 -6.532 -3.165 1.00 0.35 C ATOM 146 O ARG B 10 -4.163 -6.421 -3.073 1.00 0.40 O ATOM 147 CB ARG B 10 -2.191 -8.859 -2.605 1.00 0.46 C ATOM 148 CG ARG B 10 -2.575 -10.233 -3.158 1.00 0.73 C ATOM 149 CD ARG B 10 -1.306 -11.047 -3.430 1.00 0.67 C ATOM 150 NE ARG B 10 -1.543 -11.705 -4.749 1.00 1.55 N ATOM 151 CZ ARG B 10 -0.544 -12.204 -5.437 1.00 2.12 C ATOM 152 NH1 ARG B 10 0.682 -12.136 -4.982 1.00 3.14 N ATOM 153 NH2 ARG B 10 -0.773 -12.776 -6.587 1.00 2.20 N ATOM 0 H ARG B 10 -0.204 -7.826 -3.472 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.930 -8.176 -4.526 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.170 -8.882 -2.225 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.837 -8.601 -1.766 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.211 -10.759 -2.446 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.151 -10.119 -4.077 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.425 -10.406 -3.462 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.135 -11.785 -2.646 1.00 0.67 H new ATOM 0 HE ARG B 10 -2.492 -11.767 -5.119 1.00 1.55 H new ATOM 0 HH11 ARG B 10 0.868 -11.691 -4.083 1.00 3.14 H new ATOM 0 HH12 ARG B 10 1.450 -12.528 -5.526 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -1.726 -12.834 -6.947 1.00 2.20 H new ATOM 0 HH22 ARG B 10 0.000 -13.166 -7.126 1.00 2.20 H new ATOM 167 N ARG B 11 -2.149 -5.557 -2.825 1.00 0.29 N ATOM 168 CA ARG B 11 -2.708 -4.285 -2.314 1.00 0.29 C ATOM 169 C ARG B 11 -2.909 -3.308 -3.465 1.00 0.24 C ATOM 170 O ARG B 11 -3.319 -2.187 -3.257 1.00 0.25 O ATOM 171 CB ARG B 11 -1.671 -3.742 -1.336 1.00 0.32 C ATOM 172 CG ARG B 11 -1.544 -4.674 -0.119 1.00 0.41 C ATOM 173 CD ARG B 11 -2.911 -4.841 0.553 1.00 0.55 C ATOM 174 NE ARG B 11 -3.113 -6.319 0.632 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.264 -6.818 1.013 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.261 -6.034 1.334 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.416 -8.114 1.074 1.00 3.24 N ATOM 0 H ARG B 11 -1.131 -5.594 -2.882 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.676 -4.430 -1.833 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.706 -3.649 -1.834 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.958 -2.743 -1.009 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.162 -5.646 -0.432 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.827 -4.263 0.592 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.924 -4.385 1.543 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.700 -4.363 -0.028 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.347 -6.947 0.387 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.148 -5.021 1.289 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -6.151 -6.436 1.629 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -3.642 -8.730 0.826 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -5.309 -8.509 1.370 1.00 3.24 H new ATOM 191 N ALA B 12 -2.651 -3.720 -4.684 1.00 0.24 N ATOM 192 CA ALA B 12 -2.873 -2.787 -5.831 1.00 0.28 C ATOM 193 C ALA B 12 -4.312 -2.277 -5.757 1.00 0.31 C ATOM 194 O ALA B 12 -4.623 -1.187 -6.195 1.00 0.33 O ATOM 195 CB ALA B 12 -2.652 -3.628 -7.088 1.00 0.34 C ATOM 0 H ALA B 12 -2.302 -4.646 -4.931 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.207 -1.924 -5.824 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.799 -3.007 -7.972 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.636 -4.024 -7.087 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.363 -4.454 -7.103 1.00 0.34 H new ATOM 201 N GLU B 13 -5.181 -3.054 -5.163 1.00 0.34 N ATOM 202 CA GLU B 13 -6.590 -2.612 -5.007 1.00 0.41 C ATOM 203 C GLU B 13 -6.640 -1.577 -3.886 1.00 0.38 C ATOM 204 O GLU B 13 -7.396 -0.627 -3.935 1.00 0.42 O ATOM 205 CB GLU B 13 -7.375 -3.870 -4.632 1.00 0.48 C ATOM 206 CG GLU B 13 -7.608 -4.717 -5.884 1.00 0.52 C ATOM 207 CD GLU B 13 -8.460 -5.936 -5.527 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.662 -5.775 -5.396 1.00 1.15 O ATOM 209 OE2 GLU B 13 -7.896 -7.010 -5.391 1.00 1.18 O ATOM 0 H GLU B 13 -4.971 -3.976 -4.780 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.004 -2.157 -5.907 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.826 -4.446 -3.887 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.329 -3.596 -4.183 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.107 -4.123 -6.649 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.653 -5.037 -6.302 1.00 0.52 H new ATOM 216 N LYS B 14 -5.800 -1.735 -2.892 1.00 0.33 N ATOM 217 CA LYS B 14 -5.760 -0.737 -1.792 1.00 0.33 C ATOM 218 C LYS B 14 -4.981 0.472 -2.303 1.00 0.28 C ATOM 219 O LYS B 14 -5.296 1.612 -2.023 1.00 0.30 O ATOM 220 CB LYS B 14 -5.013 -1.431 -0.650 1.00 0.31 C ATOM 221 CG LYS B 14 -5.778 -2.685 -0.219 1.00 0.38 C ATOM 222 CD LYS B 14 -7.088 -2.281 0.460 1.00 1.23 C ATOM 223 CE LYS B 14 -7.900 -3.536 0.787 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.976 -3.070 1.706 1.00 1.83 N ATOM 0 H LYS B 14 -5.145 -2.511 -2.800 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.742 -0.400 -1.459 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.007 -1.700 -0.971 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.907 -0.750 0.194 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.985 -3.313 -1.086 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.170 -3.277 0.465 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.880 -1.721 1.372 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.661 -1.624 -0.194 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.318 -3.982 -0.116 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.278 -4.296 1.260 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.576 -3.876 1.975 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.549 -2.656 2.559 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.556 -2.352 1.226 1.00 1.83 H new ATOM 238 N GLN B 15 -3.973 0.198 -3.077 1.00 0.25 N ATOM 239 CA GLN B 15 -3.135 1.264 -3.674 1.00 0.24 C ATOM 240 C GLN B 15 -3.933 2.016 -4.732 1.00 0.28 C ATOM 241 O GLN B 15 -3.997 3.223 -4.732 1.00 0.28 O ATOM 242 CB GLN B 15 -1.977 0.498 -4.325 1.00 0.24 C ATOM 243 CG GLN B 15 -0.708 0.686 -3.506 1.00 0.25 C ATOM 244 CD GLN B 15 0.176 -0.550 -3.669 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.195 -1.669 -3.112 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.208 -0.497 -4.307 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.689 -0.749 -3.326 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.795 2.001 -2.946 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.223 -0.562 -4.393 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.820 0.855 -5.343 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.175 1.577 -3.837 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.957 0.835 -2.455 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.495 0.380 -4.741 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.788 -1.330 -4.409 1.00 0.33 H new ATOM 255 N ALA B 16 -4.543 1.306 -5.634 1.00 0.35 N ATOM 256 CA ALA B 16 -5.341 1.985 -6.695 1.00 0.41 C ATOM 257 C ALA B 16 -6.522 2.713 -6.063 1.00 0.40 C ATOM 258 O ALA B 16 -6.990 3.711 -6.577 1.00 0.43 O ATOM 259 CB ALA B 16 -5.819 0.866 -7.623 1.00 0.48 C ATOM 0 H ALA B 16 -4.526 0.287 -5.686 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.761 2.730 -7.241 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.415 1.292 -8.430 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.957 0.348 -8.043 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.427 0.159 -7.058 1.00 0.48 H new ATOM 265 N GLN B 17 -6.994 2.246 -4.937 1.00 0.40 N ATOM 266 CA GLN B 17 -8.122 2.952 -4.275 1.00 0.42 C ATOM 267 C GLN B 17 -7.555 4.165 -3.557 1.00 0.37 C ATOM 268 O GLN B 17 -8.147 5.226 -3.524 1.00 0.40 O ATOM 269 CB GLN B 17 -8.705 1.946 -3.281 1.00 0.45 C ATOM 270 CG GLN B 17 -9.783 1.107 -3.973 1.00 0.53 C ATOM 271 CD GLN B 17 -11.168 1.641 -3.599 1.00 0.66 C ATOM 272 OE1 GLN B 17 -12.030 0.891 -3.186 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.420 2.915 -3.727 1.00 1.33 N ATOM 0 H GLN B 17 -6.650 1.416 -4.454 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.891 3.294 -4.968 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.916 1.299 -2.898 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.131 2.470 -2.425 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.648 1.143 -5.054 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.692 0.062 -3.675 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.697 3.546 -4.074 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.340 3.280 -3.480 1.00 1.33 H new ATOM 282 N TRP B 18 -6.384 4.012 -3.014 1.00 0.32 N ATOM 283 CA TRP B 18 -5.722 5.144 -2.324 1.00 0.30 C ATOM 284 C TRP B 18 -5.157 6.095 -3.373 1.00 0.31 C ATOM 285 O TRP B 18 -5.323 7.297 -3.309 1.00 0.35 O ATOM 286 CB TRP B 18 -4.571 4.512 -1.546 1.00 0.25 C ATOM 287 CG TRP B 18 -3.721 5.603 -0.986 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.799 6.123 0.257 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.665 6.320 -1.658 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.858 7.136 0.369 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.129 7.284 -0.784 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.130 6.219 -2.936 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.091 8.123 -1.177 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.093 7.047 -3.334 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.573 7.996 -2.466 1.00 0.38 C ATOM 0 H TRP B 18 -5.853 3.141 -3.020 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.402 5.700 -1.678 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.957 3.883 -0.744 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.980 3.869 -2.199 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.479 5.804 1.033 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.724 7.702 1.207 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.526 5.488 -3.626 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.693 8.860 -0.496 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.685 6.953 -4.330 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.234 8.637 -2.789 1.00 0.38 H new ATOM 306 N LYS B 19 -4.481 5.543 -4.334 1.00 0.30 N ATOM 307 CA LYS B 19 -3.873 6.366 -5.409 1.00 0.37 C ATOM 308 C LYS B 19 -4.975 7.137 -6.101 1.00 0.46 C ATOM 309 O LYS B 19 -4.797 8.267 -6.514 1.00 0.70 O ATOM 310 CB LYS B 19 -3.224 5.371 -6.375 1.00 0.40 C ATOM 311 CG LYS B 19 -1.902 4.856 -5.801 1.00 0.49 C ATOM 312 CD LYS B 19 -1.061 4.245 -6.925 1.00 0.96 C ATOM 313 CE LYS B 19 -1.570 2.837 -7.240 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.341 2.010 -7.393 1.00 1.92 N ATOM 0 H LYS B 19 -4.321 4.539 -4.422 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.139 7.080 -5.035 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.900 4.535 -6.555 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.048 5.851 -7.338 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.357 5.672 -5.327 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.094 4.110 -5.030 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.117 4.871 -7.816 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.013 4.206 -6.628 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -2.204 2.458 -6.439 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.168 2.828 -8.151 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -0.608 1.029 -7.611 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.240 2.391 -8.167 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.205 2.032 -6.508 1.00 1.92 H new ATOM 328 N ALA B 20 -6.123 6.536 -6.218 1.00 0.44 N ATOM 329 CA ALA B 20 -7.243 7.243 -6.871 1.00 0.52 C ATOM 330 C ALA B 20 -7.614 8.483 -6.058 1.00 0.56 C ATOM 331 O ALA B 20 -8.091 9.468 -6.589 1.00 0.74 O ATOM 332 CB ALA B 20 -8.400 6.256 -6.885 1.00 0.55 C ATOM 0 H ALA B 20 -6.329 5.592 -5.891 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.987 7.573 -7.878 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.267 6.718 -7.358 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.113 5.366 -7.445 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.651 5.975 -5.862 1.00 0.55 H new ATOM 338 N ALA B 21 -7.395 8.440 -4.769 1.00 0.54 N ATOM 339 CA ALA B 21 -7.733 9.615 -3.918 1.00 0.66 C ATOM 340 C ALA B 21 -6.481 10.162 -3.246 1.00 0.73 C ATOM 341 O ALA B 21 -6.536 10.778 -2.199 1.00 0.99 O ATOM 342 CB ALA B 21 -8.728 9.092 -2.883 1.00 0.71 C ATOM 0 H ALA B 21 -6.998 7.643 -4.272 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.156 10.435 -4.499 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.023 9.904 -2.219 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.609 8.700 -3.391 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.262 8.298 -2.300 1.00 0.71 H new ATOM 348 N ASN B 22 -5.362 9.962 -3.868 1.00 0.73 N ATOM 349 CA ASN B 22 -4.075 10.483 -3.314 1.00 0.88 C ATOM 350 C ASN B 22 -3.050 10.666 -4.437 1.00 1.08 C ATOM 351 O ASN B 22 -1.937 10.190 -4.343 1.00 0.00 O ATOM 352 CB ASN B 22 -3.578 9.439 -2.319 1.00 0.93 C ATOM 353 CG ASN B 22 -4.546 9.350 -1.143 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.158 8.228 -0.920 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -4.743 10.308 -0.422 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.275 9.454 -4.748 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.217 11.452 -2.835 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.493 8.468 -2.807 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.582 9.705 -1.964 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -4.260 11.188 -0.600 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.391 10.232 0.362 1.00 0.94 H new ATOM 362 N PRO B 23 -3.456 11.377 -5.452 1.00 0.00 N ATOM 363 CA PRO B 23 -2.563 11.658 -6.589 1.00 0.00 C ATOM 364 C PRO B 23 -1.488 12.631 -6.121 1.00 0.00 C ATOM 365 O PRO B 23 -0.400 12.682 -6.657 1.00 0.00 O ATOM 366 CB PRO B 23 -3.481 12.291 -7.632 1.00 0.00 C ATOM 367 CG PRO B 23 -4.615 12.855 -6.844 1.00 0.00 C ATOM 368 CD PRO B 23 -4.767 11.988 -5.623 1.00 0.00 C ATOM 0 HA PRO B 23 -2.053 10.782 -6.991 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.964 13.068 -8.195 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.829 11.552 -8.354 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.414 13.889 -6.562 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.532 12.858 -7.433 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.049 12.576 -4.750 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.542 11.235 -5.764 1.00 0.00 H new