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= -1.68 K(o=-1.7,f=-0.069) USER MOD Single : B 17 GLN : amide:sc= -0.0553 X(o=-0.055,f=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -5.92! C(o=-5.9!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.916 -9.254 -0.997 1.00 0.61 N ATOM 81 CA ARG B 7 1.578 -8.846 -0.514 1.00 0.80 C ATOM 82 C ARG B 7 1.222 -7.481 -1.112 1.00 0.65 C ATOM 83 O ARG B 7 0.082 -7.208 -1.432 1.00 0.56 O ATOM 84 CB ARG B 7 1.719 -8.783 1.012 1.00 1.16 C ATOM 85 CG ARG B 7 0.545 -8.012 1.638 1.00 1.10 C ATOM 86 CD ARG B 7 0.986 -7.408 2.976 1.00 0.92 C ATOM 87 NE ARG B 7 0.816 -5.929 2.814 1.00 0.41 N ATOM 88 CZ ARG B 7 1.731 -5.214 2.210 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.812 -5.773 1.734 1.00 1.08 N ATOM 90 NH2 ARG B 7 1.559 -3.927 2.082 1.00 1.61 N ATOM 0 HA ARG B 7 0.781 -9.531 -0.804 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.755 -9.793 1.420 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.659 -8.299 1.275 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.213 -7.224 0.963 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.303 -8.680 1.790 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.379 -7.786 3.798 1.00 0.92 H new ATOM 0 HD3 ARG B 7 2.022 -7.663 3.201 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.021 -5.474 3.178 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.951 -6.779 1.831 1.00 1.08 H new ATOM 0 HH12 ARG B 7 3.517 -5.203 1.266 1.00 1.08 H new ATOM 0 HH21 ARG B 7 0.717 -3.486 2.451 1.00 1.61 H new ATOM 0 HH22 ARG B 7 2.267 -3.362 1.613 1.00 1.61 H new ATOM 104 N ARG B 8 2.202 -6.632 -1.281 1.00 0.68 N ATOM 105 CA ARG B 8 1.943 -5.286 -1.877 1.00 0.67 C ATOM 106 C ARG B 8 1.269 -5.457 -3.223 1.00 0.48 C ATOM 107 O ARG B 8 0.326 -4.761 -3.548 1.00 0.50 O ATOM 108 CB ARG B 8 3.325 -4.654 -2.045 1.00 0.77 C ATOM 109 CG ARG B 8 3.199 -3.132 -2.094 1.00 0.73 C ATOM 110 CD ARG B 8 3.063 -2.577 -0.673 1.00 0.73 C ATOM 111 NE ARG B 8 4.256 -3.093 0.062 1.00 0.85 N ATOM 112 CZ ARG B 8 5.448 -2.592 -0.157 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.620 -1.628 -1.024 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.475 -3.060 0.499 1.00 1.16 N ATOM 0 H ARG B 8 3.174 -6.813 -1.031 1.00 0.68 H new ATOM 0 HA ARG B 8 1.292 -4.668 -1.259 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.972 -4.948 -1.218 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.792 -5.018 -2.960 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.074 -2.701 -2.580 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.331 -2.849 -2.690 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.043 -1.487 -0.676 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.137 -2.912 -0.206 1.00 0.73 H new ATOM 0 HE ARG B 8 4.142 -3.844 0.743 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.822 -1.257 -1.539 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.552 -1.247 -1.185 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.348 -3.811 1.177 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.405 -2.675 0.333 1.00 1.16 H new ATOM 128 N GLU B 9 1.712 -6.403 -3.992 1.00 0.38 N ATOM 129 CA GLU B 9 1.044 -6.639 -5.297 1.00 0.34 C ATOM 130 C GLU B 9 -0.403 -7.006 -5.006 1.00 0.31 C ATOM 131 O GLU B 9 -1.307 -6.688 -5.753 1.00 0.34 O ATOM 132 CB GLU B 9 1.798 -7.797 -5.954 1.00 0.40 C ATOM 133 CG GLU B 9 3.249 -7.379 -6.221 1.00 0.59 C ATOM 134 CD GLU B 9 3.516 -7.383 -7.728 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.962 -6.537 -8.410 1.00 1.88 O ATOM 136 OE2 GLU B 9 4.272 -8.231 -8.173 1.00 1.73 O ATOM 0 H GLU B 9 2.498 -7.018 -3.779 1.00 0.38 H new ATOM 0 HA GLU B 9 1.053 -5.773 -5.958 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.775 -8.674 -5.307 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.312 -8.078 -6.888 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.433 -6.386 -5.812 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.933 -8.063 -5.719 1.00 0.59 H new ATOM 143 N ARG B 10 -0.624 -7.625 -3.881 1.00 0.31 N ATOM 144 CA ARG B 10 -2.005 -7.964 -3.478 1.00 0.38 C ATOM 145 C ARG B 10 -2.668 -6.700 -2.940 1.00 0.35 C ATOM 146 O ARG B 10 -3.874 -6.624 -2.814 1.00 0.40 O ATOM 147 CB ARG B 10 -1.862 -9.017 -2.377 1.00 0.46 C ATOM 148 CG ARG B 10 -2.420 -10.352 -2.869 1.00 0.73 C ATOM 149 CD ARG B 10 -1.848 -11.489 -2.018 1.00 0.67 C ATOM 150 NE ARG B 10 -2.805 -12.621 -2.188 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.604 -13.764 -1.576 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.561 -13.935 -0.804 1.00 3.14 N ATOM 153 NH2 ARG B 10 -3.454 -14.740 -1.739 1.00 2.20 N ATOM 0 H ARG B 10 0.101 -7.910 -3.223 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.614 -8.344 -4.299 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.813 -9.129 -2.101 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.395 -8.696 -1.482 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.508 -10.349 -2.807 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.161 -10.502 -3.917 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.847 -11.765 -2.351 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.766 -11.196 -0.971 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.623 -12.505 -2.786 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -0.894 -13.175 -0.673 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -1.416 -14.828 -0.334 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -4.269 -14.612 -2.339 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -3.304 -15.631 -1.266 1.00 2.20 H new ATOM 167 N ARG B 11 -1.883 -5.692 -2.640 1.00 0.29 N ATOM 168 CA ARG B 11 -2.474 -4.431 -2.134 1.00 0.29 C ATOM 169 C ARG B 11 -2.770 -3.492 -3.297 1.00 0.24 C ATOM 170 O ARG B 11 -3.268 -2.406 -3.097 1.00 0.25 O ATOM 171 CB ARG B 11 -1.426 -3.803 -1.219 1.00 0.32 C ATOM 172 CG ARG B 11 -1.206 -4.671 0.028 1.00 0.41 C ATOM 173 CD ARG B 11 -2.539 -4.928 0.745 1.00 0.55 C ATOM 174 NE ARG B 11 -2.641 -6.415 0.842 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.714 -6.983 1.341 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.719 -6.260 1.764 1.00 3.24 N ATOM 177 NH2 ARG B 11 -3.780 -8.284 1.415 1.00 1.76 N ATOM 0 H ARG B 11 -0.867 -5.696 -2.726 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.408 -4.616 -1.604 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.486 -3.688 -1.759 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.747 -2.805 -0.922 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.751 -5.619 -0.257 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.511 -4.175 0.706 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.553 -4.466 1.732 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.376 -4.510 0.186 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.868 -6.996 0.517 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.674 -5.243 1.708 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -5.547 -6.714 2.150 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.000 -8.854 1.086 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -4.611 -8.731 1.802 1.00 1.76 H new ATOM 191 N ALA B 12 -2.492 -3.894 -4.515 1.00 0.24 N ATOM 192 CA ALA B 12 -2.803 -2.991 -5.667 1.00 0.28 C ATOM 193 C ALA B 12 -4.270 -2.574 -5.564 1.00 0.31 C ATOM 194 O ALA B 12 -4.659 -1.506 -5.995 1.00 0.33 O ATOM 195 CB ALA B 12 -2.556 -3.829 -6.922 1.00 0.34 C ATOM 0 H ALA B 12 -2.071 -4.791 -4.758 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.195 -2.086 -5.684 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.765 -3.229 -7.807 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.516 -4.156 -6.942 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.210 -4.701 -6.912 1.00 0.34 H new ATOM 201 N GLU B 13 -5.075 -3.403 -4.950 1.00 0.34 N ATOM 202 CA GLU B 13 -6.505 -3.052 -4.764 1.00 0.41 C ATOM 203 C GLU B 13 -6.604 -2.023 -3.642 1.00 0.38 C ATOM 204 O GLU B 13 -7.425 -1.129 -3.676 1.00 0.42 O ATOM 205 CB GLU B 13 -7.202 -4.356 -4.374 1.00 0.48 C ATOM 206 CG GLU B 13 -7.028 -5.385 -5.493 1.00 0.52 C ATOM 207 CD GLU B 13 -8.288 -6.246 -5.600 1.00 0.77 C ATOM 208 OE1 GLU B 13 -8.739 -6.732 -4.575 1.00 1.15 O ATOM 209 OE2 GLU B 13 -8.781 -6.406 -6.705 1.00 1.18 O ATOM 0 H GLU B 13 -4.798 -4.308 -4.571 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.962 -2.624 -5.656 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.783 -4.740 -3.444 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.262 -4.174 -4.195 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -6.840 -4.879 -6.440 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.162 -6.014 -5.290 1.00 0.52 H new ATOM 216 N LYS B 14 -5.738 -2.120 -2.662 1.00 0.33 N ATOM 217 CA LYS B 14 -5.748 -1.122 -1.561 1.00 0.33 C ATOM 218 C LYS B 14 -5.056 0.138 -2.075 1.00 0.28 C ATOM 219 O LYS B 14 -5.424 1.253 -1.765 1.00 0.30 O ATOM 220 CB LYS B 14 -4.941 -1.769 -0.431 1.00 0.31 C ATOM 221 CG LYS B 14 -5.611 -3.073 0.007 1.00 0.38 C ATOM 222 CD LYS B 14 -6.951 -2.761 0.678 1.00 1.23 C ATOM 223 CE LYS B 14 -7.601 -4.062 1.162 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.954 -4.072 0.541 1.00 1.83 N ATOM 0 H LYS B 14 -5.028 -2.848 -2.582 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.746 -0.850 -1.217 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.923 -1.968 -0.767 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.870 -1.085 0.415 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.767 -3.721 -0.855 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.963 -3.612 0.698 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.799 -2.084 1.519 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.611 -2.253 -0.025 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.020 -4.931 0.855 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.666 -4.090 2.250 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.461 -4.934 0.827 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.487 -3.237 0.857 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -8.861 -4.052 -0.495 1.00 1.83 H new ATOM 238 N GLN B 15 -4.059 -0.063 -2.888 1.00 0.25 N ATOM 239 CA GLN B 15 -3.303 1.063 -3.489 1.00 0.24 C ATOM 240 C GLN B 15 -4.163 1.760 -4.535 1.00 0.28 C ATOM 241 O GLN B 15 -4.292 2.962 -4.543 1.00 0.28 O ATOM 242 CB GLN B 15 -2.100 0.383 -4.152 1.00 0.24 C ATOM 243 CG GLN B 15 -0.832 0.705 -3.367 1.00 0.25 C ATOM 244 CD GLN B 15 0.176 -0.428 -3.556 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.206 -0.246 -4.173 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.084 -1.600 -3.045 1.00 0.33 N ATOM 0 H GLN B 15 -3.730 -0.987 -3.167 1.00 0.25 H new ATOM 0 HA GLN B 15 -3.009 1.821 -2.763 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.253 -0.696 -4.188 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.999 0.725 -5.182 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.406 1.648 -3.711 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.066 0.828 -2.309 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -0.950 -1.750 -2.527 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.579 -2.366 -3.163 1.00 0.33 H new ATOM 255 N ALA B 16 -4.750 1.010 -5.418 1.00 0.35 N ATOM 256 CA ALA B 16 -5.608 1.637 -6.466 1.00 0.41 C ATOM 257 C ALA B 16 -6.851 2.244 -5.821 1.00 0.40 C ATOM 258 O ALA B 16 -7.402 3.209 -6.312 1.00 0.43 O ATOM 259 CB ALA B 16 -5.984 0.502 -7.418 1.00 0.48 C ATOM 0 H ALA B 16 -4.677 -0.006 -5.464 1.00 0.35 H new ATOM 0 HA ALA B 16 -5.097 2.442 -6.994 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.616 0.891 -8.216 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.079 0.073 -7.848 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.525 -0.269 -6.869 1.00 0.48 H new ATOM 265 N GLN B 17 -7.282 1.712 -4.706 1.00 0.40 N ATOM 266 CA GLN B 17 -8.469 2.306 -4.031 1.00 0.42 C ATOM 267 C GLN B 17 -8.007 3.547 -3.286 1.00 0.37 C ATOM 268 O GLN B 17 -8.696 4.545 -3.211 1.00 0.40 O ATOM 269 CB GLN B 17 -8.969 1.237 -3.059 1.00 0.45 C ATOM 270 CG GLN B 17 -9.921 0.282 -3.787 1.00 0.53 C ATOM 271 CD GLN B 17 -11.343 0.465 -3.252 1.00 0.66 C ATOM 272 OE1 GLN B 17 -12.002 -0.495 -2.904 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.850 1.665 -3.174 1.00 1.33 N ATOM 0 H GLN B 17 -6.869 0.904 -4.241 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.262 2.594 -4.721 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -8.126 0.682 -2.648 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.481 1.706 -2.219 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.898 0.477 -4.859 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.598 -0.749 -3.643 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.298 2.472 -3.466 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.798 1.796 -2.821 1.00 1.33 H new ATOM 282 N TRP B 18 -6.815 3.491 -2.768 1.00 0.32 N ATOM 283 CA TRP B 18 -6.246 4.660 -2.056 1.00 0.30 C ATOM 284 C TRP B 18 -5.787 5.682 -3.087 1.00 0.31 C ATOM 285 O TRP B 18 -6.066 6.861 -2.995 1.00 0.35 O ATOM 286 CB TRP B 18 -5.029 4.111 -1.312 1.00 0.25 C ATOM 287 CG TRP B 18 -4.274 5.255 -0.720 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.378 5.715 0.543 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.305 6.095 -1.377 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.528 6.803 0.687 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.841 7.064 -0.472 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.792 6.094 -2.667 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.890 8.008 -0.847 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.844 7.028 -3.050 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.391 7.985 -2.150 1.00 0.38 C ATOM 0 H TRP B 18 -6.205 2.674 -2.809 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.960 5.137 -1.385 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.344 3.421 -0.529 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.391 3.549 -1.994 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -5.015 5.306 1.313 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.427 7.342 1.547 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -3.136 5.358 -3.379 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.543 8.747 -0.140 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.453 7.013 -4.057 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.653 8.711 -2.459 1.00 0.38 H new ATOM 306 N LYS B 19 -5.075 5.217 -4.069 1.00 0.30 N ATOM 307 CA LYS B 19 -4.563 6.117 -5.133 1.00 0.37 C ATOM 308 C LYS B 19 -5.741 6.784 -5.808 1.00 0.46 C ATOM 309 O LYS B 19 -5.681 7.930 -6.210 1.00 0.70 O ATOM 310 CB LYS B 19 -3.825 5.210 -6.121 1.00 0.40 C ATOM 311 CG LYS B 19 -2.463 4.791 -5.558 1.00 0.49 C ATOM 312 CD LYS B 19 -1.754 3.882 -6.565 1.00 0.96 C ATOM 313 CE LYS B 19 -0.697 4.685 -7.328 1.00 1.30 C ATOM 314 NZ LYS B 19 0.373 3.700 -7.650 1.00 1.92 N ATOM 0 H LYS B 19 -4.822 4.235 -4.181 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.904 6.895 -4.748 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.426 4.325 -6.329 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.688 5.731 -7.068 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.854 5.672 -5.356 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.594 4.269 -4.610 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.285 3.045 -6.047 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -2.478 3.461 -7.262 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -1.113 5.126 -8.234 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -0.310 5.505 -6.723 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.136 4.175 -8.174 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.755 3.302 -6.768 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 -0.023 2.935 -8.232 1.00 1.92 H new ATOM 328 N ALA B 20 -6.824 6.071 -5.925 1.00 0.44 N ATOM 329 CA ALA B 20 -8.016 6.666 -6.565 1.00 0.52 C ATOM 330 C ALA B 20 -8.477 7.882 -5.767 1.00 0.56 C ATOM 331 O ALA B 20 -9.033 8.819 -6.306 1.00 0.74 O ATOM 332 CB ALA B 20 -9.083 5.580 -6.533 1.00 0.55 C ATOM 0 H ALA B 20 -6.931 5.108 -5.606 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.811 6.998 -7.583 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.997 5.955 -6.993 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.731 4.708 -7.083 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.286 5.299 -5.499 1.00 0.55 H new ATOM 338 N ALA B 21 -8.248 7.873 -4.479 1.00 0.54 N ATOM 339 CA ALA B 21 -8.670 9.029 -3.641 1.00 0.66 C ATOM 340 C ALA B 21 -7.463 9.662 -2.963 1.00 0.73 C ATOM 341 O ALA B 21 -7.567 10.281 -1.923 1.00 0.99 O ATOM 342 CB ALA B 21 -9.639 8.451 -2.611 1.00 0.71 C ATOM 0 H ALA B 21 -7.788 7.115 -3.974 1.00 0.54 H new ATOM 0 HA ALA B 21 -9.140 9.815 -4.233 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.992 9.248 -1.957 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.488 7.999 -3.124 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -9.129 7.693 -2.017 1.00 0.71 H new ATOM 348 N ASN B 22 -6.327 9.529 -3.570 1.00 0.73 N ATOM 349 CA ASN B 22 -5.090 10.138 -3.001 1.00 0.88 C ATOM 350 C ASN B 22 -4.071 10.433 -4.107 1.00 1.08 C ATOM 351 O ASN B 22 -2.915 10.076 -3.996 1.00 0.00 O ATOM 352 CB ASN B 22 -4.525 9.115 -2.023 1.00 0.93 C ATOM 353 CG ASN B 22 -5.481 8.949 -0.844 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.798 9.903 -0.161 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.956 7.770 -0.581 1.00 0.94 N ATOM 0 H ASN B 22 -6.194 9.021 -4.444 1.00 0.73 H new ATOM 0 HA ASN B 22 -5.310 11.085 -2.508 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.381 8.158 -2.525 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.547 9.439 -1.668 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.598 7.642 0.201 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.687 6.972 -1.157 1.00 0.94 H new ATOM 362 N PRO B 23 -4.527 11.110 -5.126 1.00 0.00 N ATOM 363 CA PRO B 23 -3.636 11.494 -6.238 1.00 0.00 C ATOM 364 C PRO B 23 -2.689 12.564 -5.709 1.00 0.00 C ATOM 365 O PRO B 23 -1.568 12.705 -6.154 1.00 0.00 O ATOM 366 CB PRO B 23 -4.586 12.040 -7.300 1.00 0.00 C ATOM 367 CG PRO B 23 -5.794 12.477 -6.540 1.00 0.00 C ATOM 368 CD PRO B 23 -5.889 11.588 -5.327 1.00 0.00 C ATOM 0 HA PRO B 23 -3.026 10.688 -6.646 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -4.137 12.872 -7.843 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.837 11.277 -8.037 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.709 13.523 -6.247 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.690 12.390 -7.155 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.250 12.138 -4.458 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.581 10.762 -5.492 1.00 0.00 H new