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= -0.932 K(o=-0.93,f=-0.11) USER MOD Single : B 17 GLN : amide:sc=-0.00292 K(o=-0.0029,f=-0.53) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.31! C(o=-6.3!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 3.331 -8.893 -0.704 1.00 0.61 N ATOM 81 CA ARG B 7 1.931 -8.579 -0.337 1.00 0.80 C ATOM 82 C ARG B 7 1.542 -7.248 -0.977 1.00 0.65 C ATOM 83 O ARG B 7 0.413 -7.041 -1.372 1.00 0.56 O ATOM 84 CB ARG B 7 1.906 -8.489 1.193 1.00 1.16 C ATOM 85 CG ARG B 7 0.569 -7.886 1.656 1.00 1.10 C ATOM 86 CD ARG B 7 0.648 -7.537 3.144 1.00 0.92 C ATOM 87 NE ARG B 7 -0.336 -6.432 3.348 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.615 -6.688 3.483 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.056 -7.916 3.441 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.456 -5.708 3.660 1.00 1.61 N ATOM 0 HA ARG B 7 1.224 -9.332 -0.684 1.00 0.80 H new ATOM 0 HB2 ARG B 7 2.039 -9.480 1.627 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.734 -7.874 1.544 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.341 -6.993 1.075 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.240 -8.595 1.481 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.403 -8.400 3.763 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.654 -7.222 3.420 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.009 -5.466 3.383 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.404 -8.688 3.302 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.053 -8.104 3.547 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.119 -4.746 3.693 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.452 -5.903 3.765 1.00 1.61 H new ATOM 104 N ARG B 8 2.484 -6.353 -1.096 1.00 0.68 N ATOM 105 CA ARG B 8 2.191 -5.035 -1.727 1.00 0.67 C ATOM 106 C ARG B 8 1.588 -5.268 -3.097 1.00 0.48 C ATOM 107 O ARG B 8 0.630 -4.628 -3.482 1.00 0.50 O ATOM 108 CB ARG B 8 3.552 -4.339 -1.840 1.00 0.77 C ATOM 109 CG ARG B 8 3.422 -2.850 -1.496 1.00 0.73 C ATOM 110 CD ARG B 8 2.723 -2.654 -0.138 1.00 0.73 C ATOM 111 NE ARG B 8 3.103 -3.833 0.703 1.00 0.85 N ATOM 112 CZ ARG B 8 2.390 -4.167 1.750 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.331 -3.481 2.090 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.742 -5.197 2.462 1.00 1.16 N ATOM 0 H ARG B 8 3.447 -6.478 -0.783 1.00 0.68 H new ATOM 0 HA ARG B 8 1.484 -4.433 -1.156 1.00 0.67 H new ATOM 0 HB2 ARG B 8 4.267 -4.813 -1.167 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.943 -4.452 -2.851 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.411 -2.392 -1.469 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.856 -2.341 -2.277 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.040 -1.723 0.332 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.642 -2.597 -0.262 1.00 0.73 H new ATOM 0 HE ARG B 8 3.927 -4.383 0.458 1.00 0.85 H new ATOM 0 HH11 ARG B 8 1.048 -2.672 1.537 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.787 -3.755 2.908 1.00 1.43 H new ATOM 0 HH21 ARG B 8 3.567 -5.738 2.204 1.00 1.16 H new ATOM 0 HH22 ARG B 8 2.193 -5.464 3.279 1.00 1.16 H new ATOM 128 N GLU B 9 2.107 -6.216 -3.817 1.00 0.38 N ATOM 129 CA GLU B 9 1.511 -6.521 -5.141 1.00 0.34 C ATOM 130 C GLU B 9 0.080 -6.970 -4.889 1.00 0.31 C ATOM 131 O GLU B 9 -0.830 -6.658 -5.630 1.00 0.34 O ATOM 132 CB GLU B 9 2.357 -7.648 -5.740 1.00 0.40 C ATOM 133 CG GLU B 9 3.827 -7.222 -5.783 1.00 0.59 C ATOM 134 CD GLU B 9 4.471 -7.732 -7.073 1.00 1.24 C ATOM 135 OE1 GLU B 9 4.290 -7.094 -8.096 1.00 1.88 O ATOM 136 OE2 GLU B 9 5.136 -8.754 -7.015 1.00 1.73 O ATOM 0 H GLU B 9 2.909 -6.787 -3.551 1.00 0.38 H new ATOM 0 HA GLU B 9 1.497 -5.673 -5.826 1.00 0.34 H new ATOM 0 HB2 GLU B 9 2.248 -8.554 -5.144 1.00 0.40 H new ATOM 0 HB3 GLU B 9 2.007 -7.884 -6.745 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.903 -6.136 -5.731 1.00 0.59 H new ATOM 0 HG3 GLU B 9 4.357 -7.620 -4.918 1.00 0.59 H new ATOM 143 N ARG B 10 -0.119 -7.651 -3.796 1.00 0.31 N ATOM 144 CA ARG B 10 -1.487 -8.072 -3.422 1.00 0.38 C ATOM 145 C ARG B 10 -2.246 -6.841 -2.940 1.00 0.35 C ATOM 146 O ARG B 10 -3.460 -6.829 -2.886 1.00 0.40 O ATOM 147 CB ARG B 10 -1.306 -9.077 -2.284 1.00 0.46 C ATOM 148 CG ARG B 10 -1.572 -10.495 -2.796 1.00 0.73 C ATOM 149 CD ARG B 10 -0.457 -11.430 -2.315 1.00 0.67 C ATOM 150 NE ARG B 10 -0.025 -12.176 -3.534 1.00 1.55 N ATOM 151 CZ ARG B 10 -0.795 -13.097 -4.062 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.958 -13.381 -3.534 1.00 2.20 N ATOM 153 NH2 ARG B 10 -0.397 -13.736 -5.128 1.00 3.14 N ATOM 0 H ARG B 10 0.614 -7.933 -3.145 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.044 -8.516 -4.247 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.294 -9.009 -1.884 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -1.988 -8.842 -1.467 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -2.538 -10.848 -2.435 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -1.618 -10.497 -3.885 1.00 0.73 H new ATOM 0 HD2 ARG B 10 0.371 -10.868 -1.883 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -0.818 -12.110 -1.543 1.00 0.67 H new ATOM 0 HE ARG B 10 0.878 -11.967 -3.960 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -2.275 -12.884 -2.702 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -2.547 -14.100 -3.955 1.00 2.20 H new ATOM 0 HH21 ARG B 10 0.508 -13.518 -5.545 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -0.991 -14.454 -5.544 1.00 3.14 H new ATOM 167 N ARG B 11 -1.533 -5.792 -2.606 1.00 0.29 N ATOM 168 CA ARG B 11 -2.214 -4.559 -2.152 1.00 0.29 C ATOM 169 C ARG B 11 -2.449 -3.629 -3.336 1.00 0.24 C ATOM 170 O ARG B 11 -2.954 -2.540 -3.172 1.00 0.25 O ATOM 171 CB ARG B 11 -1.274 -3.901 -1.145 1.00 0.32 C ATOM 172 CG ARG B 11 -1.108 -4.790 0.099 1.00 0.41 C ATOM 173 CD ARG B 11 -2.481 -5.112 0.701 1.00 0.55 C ATOM 174 NE ARG B 11 -2.505 -6.602 0.806 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.612 -7.235 1.109 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.721 -6.577 1.328 1.00 3.24 N ATOM 177 NH2 ARG B 11 -3.607 -8.538 1.194 1.00 1.76 N ATOM 0 H ARG B 11 -0.514 -5.745 -2.631 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.184 -4.778 -1.706 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.302 -3.726 -1.606 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.668 -2.927 -0.853 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.594 -5.713 -0.170 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.488 -4.283 0.838 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.606 -4.644 1.677 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.288 -4.746 0.066 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.650 -7.133 0.640 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.731 -5.559 1.264 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -5.576 -7.082 1.563 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -2.745 -9.057 1.025 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -4.465 -9.037 1.429 1.00 1.76 H new ATOM 191 N ALA B 12 -2.114 -4.047 -4.532 1.00 0.24 N ATOM 192 CA ALA B 12 -2.367 -3.161 -5.708 1.00 0.28 C ATOM 193 C ALA B 12 -3.847 -2.782 -5.702 1.00 0.31 C ATOM 194 O ALA B 12 -4.237 -1.732 -6.173 1.00 0.33 O ATOM 195 CB ALA B 12 -2.020 -4.000 -6.938 1.00 0.34 C ATOM 0 H ALA B 12 -1.684 -4.948 -4.742 1.00 0.24 H new ATOM 0 HA ALA B 12 -1.779 -2.243 -5.694 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.183 -3.409 -7.839 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -0.974 -4.304 -6.888 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -2.654 -4.886 -6.965 1.00 0.34 H new ATOM 201 N GLU B 13 -4.666 -3.627 -5.128 1.00 0.34 N ATOM 202 CA GLU B 13 -6.113 -3.316 -5.037 1.00 0.41 C ATOM 203 C GLU B 13 -6.304 -2.261 -3.953 1.00 0.38 C ATOM 204 O GLU B 13 -7.140 -1.386 -4.065 1.00 0.42 O ATOM 205 CB GLU B 13 -6.791 -4.632 -4.650 1.00 0.48 C ATOM 206 CG GLU B 13 -6.523 -5.682 -5.732 1.00 0.52 C ATOM 207 CD GLU B 13 -7.273 -6.970 -5.391 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.867 -7.640 -4.456 1.00 1.18 O ATOM 209 OE2 GLU B 13 -8.242 -7.264 -6.071 1.00 1.15 O ATOM 0 H GLU B 13 -4.388 -4.519 -4.719 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.532 -2.927 -5.965 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.412 -4.980 -3.689 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -7.864 -4.480 -4.533 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -6.845 -5.308 -6.704 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -5.454 -5.880 -5.805 1.00 0.52 H new ATOM 216 N LYS B 14 -5.497 -2.311 -2.921 1.00 0.33 N ATOM 217 CA LYS B 14 -5.596 -1.282 -1.854 1.00 0.33 C ATOM 218 C LYS B 14 -4.920 -0.019 -2.380 1.00 0.28 C ATOM 219 O LYS B 14 -5.365 1.092 -2.168 1.00 0.30 O ATOM 220 CB LYS B 14 -4.825 -1.861 -0.667 1.00 0.31 C ATOM 221 CG LYS B 14 -5.562 -3.082 -0.116 1.00 0.38 C ATOM 222 CD LYS B 14 -6.612 -2.630 0.904 1.00 1.23 C ATOM 223 CE LYS B 14 -6.443 -3.425 2.201 1.00 1.37 C ATOM 224 NZ LYS B 14 -7.376 -4.580 2.070 1.00 1.83 N ATOM 0 H LYS B 14 -4.778 -3.020 -2.777 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.618 -1.036 -1.565 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.819 -2.142 -0.978 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.719 -1.106 0.112 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.041 -3.628 -0.929 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.854 -3.765 0.354 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.505 -1.564 1.103 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.614 -2.781 0.501 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -5.414 -3.761 2.326 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.688 -2.817 3.072 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -7.317 -5.173 2.923 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.349 -4.230 1.959 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -7.114 -5.145 1.237 1.00 1.83 H new ATOM 238 N GLN B 15 -3.849 -0.216 -3.090 1.00 0.25 N ATOM 239 CA GLN B 15 -3.092 0.908 -3.691 1.00 0.24 C ATOM 240 C GLN B 15 -3.925 1.568 -4.782 1.00 0.28 C ATOM 241 O GLN B 15 -4.100 2.765 -4.802 1.00 0.28 O ATOM 242 CB GLN B 15 -1.857 0.234 -4.297 1.00 0.24 C ATOM 243 CG GLN B 15 -0.629 0.564 -3.457 1.00 0.25 C ATOM 244 CD GLN B 15 0.368 -0.588 -3.561 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.407 -0.460 -4.178 1.00 0.35 O ATOM 246 NE2 GLN B 15 0.088 -1.719 -2.974 1.00 0.33 N ATOM 0 H GLN B 15 -3.457 -1.138 -3.283 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.836 1.686 -2.972 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.003 -0.845 -4.337 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.711 0.575 -5.322 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.172 1.490 -3.806 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.915 0.722 -2.417 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -0.785 -1.823 -2.457 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.742 -2.499 -3.032 1.00 0.33 H new ATOM 255 N ALA B 16 -4.443 0.794 -5.691 1.00 0.35 N ATOM 256 CA ALA B 16 -5.270 1.386 -6.781 1.00 0.41 C ATOM 257 C ALA B 16 -6.532 2.007 -6.187 1.00 0.40 C ATOM 258 O ALA B 16 -7.074 2.956 -6.722 1.00 0.43 O ATOM 259 CB ALA B 16 -5.617 0.222 -7.708 1.00 0.48 C ATOM 0 H ALA B 16 -4.332 -0.219 -5.729 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.746 2.176 -7.320 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.226 0.585 -8.536 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.699 -0.218 -8.099 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.173 -0.533 -7.152 1.00 0.48 H new ATOM 265 N GLN B 17 -6.992 1.504 -5.071 1.00 0.40 N ATOM 266 CA GLN B 17 -8.200 2.106 -4.444 1.00 0.42 C ATOM 267 C GLN B 17 -7.771 3.381 -3.740 1.00 0.37 C ATOM 268 O GLN B 17 -8.451 4.389 -3.764 1.00 0.40 O ATOM 269 CB GLN B 17 -8.705 1.067 -3.443 1.00 0.45 C ATOM 270 CG GLN B 17 -9.756 0.177 -4.110 1.00 0.53 C ATOM 271 CD GLN B 17 -11.156 0.639 -3.701 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.388 1.817 -3.513 1.00 1.06 O ATOM 273 NE2 GLN B 17 -12.104 -0.244 -3.552 1.00 1.33 N ATOM 0 H GLN B 17 -6.587 0.711 -4.573 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.983 2.357 -5.159 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.874 0.459 -3.085 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.134 1.564 -2.573 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.650 0.222 -5.194 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.605 -0.862 -3.818 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.909 -1.233 -3.710 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -13.040 0.054 -3.278 1.00 1.33 H new ATOM 282 N TRP B 18 -6.618 3.342 -3.140 1.00 0.32 N ATOM 283 CA TRP B 18 -6.087 4.545 -2.455 1.00 0.30 C ATOM 284 C TRP B 18 -5.612 5.538 -3.510 1.00 0.31 C ATOM 285 O TRP B 18 -5.935 6.709 -3.481 1.00 0.35 O ATOM 286 CB TRP B 18 -4.886 4.045 -1.652 1.00 0.25 C ATOM 287 CG TRP B 18 -4.171 5.223 -1.075 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.330 5.722 0.169 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.186 6.057 -1.722 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.510 6.832 0.309 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.779 7.068 -0.831 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.615 6.024 -2.990 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.831 8.020 -1.199 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.668 6.964 -3.363 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.275 7.960 -2.480 1.00 0.38 C ATOM 0 H TRP B 18 -6.016 2.520 -3.095 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.829 5.034 -1.824 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.215 3.376 -0.857 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.215 3.472 -2.293 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.986 5.324 0.929 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.456 7.402 1.153 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.913 5.258 -3.691 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.531 8.792 -0.506 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.232 6.921 -4.350 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.539 8.690 -2.783 1.00 0.38 H new ATOM 306 N LYS B 19 -4.843 5.056 -4.438 1.00 0.30 N ATOM 307 CA LYS B 19 -4.315 5.928 -5.517 1.00 0.37 C ATOM 308 C LYS B 19 -5.486 6.525 -6.267 1.00 0.46 C ATOM 309 O LYS B 19 -5.447 7.652 -6.720 1.00 0.70 O ATOM 310 CB LYS B 19 -3.511 5.004 -6.436 1.00 0.40 C ATOM 311 CG LYS B 19 -2.159 4.667 -5.807 1.00 0.49 C ATOM 312 CD LYS B 19 -1.236 4.065 -6.871 1.00 0.96 C ATOM 313 CE LYS B 19 -1.255 2.539 -6.761 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.470 2.059 -7.933 1.00 1.92 N ATOM 0 H LYS B 19 -4.553 4.080 -4.496 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.697 6.743 -5.140 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.071 4.087 -6.620 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.359 5.485 -7.402 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.708 5.565 -5.385 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.293 3.962 -4.986 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.561 4.372 -7.865 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.220 4.437 -6.738 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -0.810 2.205 -5.824 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.275 2.154 -6.784 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -0.438 1.020 -7.927 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.921 2.386 -8.811 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.498 2.436 -7.880 1.00 1.92 H new ATOM 328 N ALA B 20 -6.541 5.770 -6.391 1.00 0.44 N ATOM 329 CA ALA B 20 -7.729 6.291 -7.098 1.00 0.52 C ATOM 330 C ALA B 20 -8.259 7.524 -6.366 1.00 0.56 C ATOM 331 O ALA B 20 -8.855 8.402 -6.958 1.00 0.74 O ATOM 332 CB ALA B 20 -8.754 5.165 -7.056 1.00 0.55 C ATOM 0 H ALA B 20 -6.626 4.819 -6.033 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.505 6.588 -8.123 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.665 5.483 -7.564 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.348 4.285 -7.555 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.984 4.921 -6.019 1.00 0.55 H new ATOM 338 N ALA B 21 -8.039 7.591 -5.079 1.00 0.54 N ATOM 339 CA ALA B 21 -8.524 8.766 -4.304 1.00 0.66 C ATOM 340 C ALA B 21 -7.365 9.441 -3.583 1.00 0.73 C ATOM 341 O ALA B 21 -7.535 10.087 -2.567 1.00 0.99 O ATOM 342 CB ALA B 21 -9.537 8.204 -3.308 1.00 0.71 C ATOM 0 H ALA B 21 -7.546 6.884 -4.534 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.974 9.523 -4.946 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.938 9.015 -2.700 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.350 7.720 -3.850 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -9.047 7.475 -2.663 1.00 0.71 H new ATOM 348 N ASN B 22 -6.194 9.314 -4.126 1.00 0.73 N ATOM 349 CA ASN B 22 -5.001 9.967 -3.509 1.00 0.88 C ATOM 350 C ASN B 22 -3.924 10.252 -4.564 1.00 1.08 C ATOM 351 O ASN B 22 -2.761 9.973 -4.349 1.00 0.00 O ATOM 352 CB ASN B 22 -4.467 8.990 -2.470 1.00 0.93 C ATOM 353 CG ASN B 22 -5.486 8.829 -1.348 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.870 9.789 -0.710 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.941 7.644 -1.081 1.00 0.94 N ATOM 0 H ASN B 22 -6.004 8.784 -4.976 1.00 0.73 H new ATOM 0 HA ASN B 22 -5.273 10.923 -3.061 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.266 8.024 -2.934 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.522 9.353 -2.067 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.623 7.516 -0.334 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.617 6.840 -1.619 1.00 0.94 H new ATOM 362 N PRO B 23 -4.339 10.839 -5.654 1.00 0.00 N ATOM 363 CA PRO B 23 -3.387 11.206 -6.716 1.00 0.00 C ATOM 364 C PRO B 23 -2.584 12.397 -6.199 1.00 0.00 C ATOM 365 O PRO B 23 -1.446 12.615 -6.568 1.00 0.00 O ATOM 366 CB PRO B 23 -4.279 11.584 -7.896 1.00 0.00 C ATOM 367 CG PRO B 23 -5.579 11.984 -7.280 1.00 0.00 C ATOM 368 CD PRO B 23 -5.706 11.222 -5.986 1.00 0.00 C ATOM 0 HA PRO B 23 -2.681 10.426 -7.003 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.846 12.402 -8.473 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.407 10.745 -8.580 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.606 13.059 -7.099 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.409 11.752 -7.947 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.147 11.839 -5.203 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.347 10.348 -6.101 1.00 0.00 H new