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= -1.34 K(o=-1.3,f=-0.16) USER MOD Single : B 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.99! C(o=-7!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 3.087 -8.960 -0.868 1.00 0.61 N ATOM 81 CA ARG B 7 1.708 -8.583 -0.489 1.00 0.80 C ATOM 82 C ARG B 7 1.367 -7.229 -1.114 1.00 0.65 C ATOM 83 O ARG B 7 0.247 -6.979 -1.506 1.00 0.56 O ATOM 84 CB ARG B 7 1.705 -8.506 1.039 1.00 1.16 C ATOM 85 CG ARG B 7 0.389 -7.881 1.524 1.00 1.10 C ATOM 86 CD ARG B 7 0.531 -7.449 2.985 1.00 0.92 C ATOM 87 NE ARG B 7 -0.310 -6.226 3.117 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.612 -6.302 3.113 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.215 -7.458 2.990 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.310 -5.208 3.234 1.00 1.08 N ATOM 0 HA ARG B 7 0.964 -9.298 -0.840 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.823 -9.503 1.463 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.550 -7.911 1.384 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.133 -7.022 0.904 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.424 -8.600 1.425 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.193 -8.234 3.662 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.571 -7.240 3.234 1.00 0.92 H new ATOM 0 HE ARG B 7 0.140 -5.315 3.212 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.666 -8.312 2.896 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.234 -7.504 2.988 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -1.837 -4.309 3.330 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.329 -5.250 3.233 1.00 1.08 H new ATOM 104 N ARG B 8 2.339 -6.363 -1.225 1.00 0.68 N ATOM 105 CA ARG B 8 2.085 -5.029 -1.845 1.00 0.67 C ATOM 106 C ARG B 8 1.483 -5.238 -3.220 1.00 0.48 C ATOM 107 O ARG B 8 0.542 -4.573 -3.605 1.00 0.50 O ATOM 108 CB ARG B 8 3.467 -4.372 -1.944 1.00 0.77 C ATOM 109 CG ARG B 8 3.381 -2.871 -1.634 1.00 0.73 C ATOM 110 CD ARG B 8 2.677 -2.622 -0.287 1.00 0.73 C ATOM 111 NE ARG B 8 3.039 -3.778 0.595 1.00 0.85 N ATOM 112 CZ ARG B 8 2.296 -4.088 1.629 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.228 -3.394 1.918 1.00 1.16 N ATOM 114 NH2 ARG B 8 2.625 -5.099 2.381 1.00 1.43 N ATOM 0 H ARG B 8 3.297 -6.521 -0.914 1.00 0.68 H new ATOM 0 HA ARG B 8 1.393 -4.410 -1.274 1.00 0.67 H new ATOM 0 HB2 ARG B 8 4.154 -4.853 -1.248 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.873 -4.518 -2.945 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.384 -2.444 -1.608 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.838 -2.363 -2.431 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.002 -1.680 0.154 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.597 -2.556 -0.419 1.00 0.73 H new ATOM 0 HE ARG B 8 3.872 -4.329 0.389 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.963 -2.599 1.336 1.00 1.16 H new ATOM 0 HH12 ARG B 8 0.659 -3.647 2.726 1.00 1.16 H new ATOM 0 HH21 ARG B 8 3.458 -5.646 2.164 1.00 1.43 H new ATOM 0 HH22 ARG B 8 2.050 -5.344 3.187 1.00 1.43 H new ATOM 128 N GLU B 9 1.977 -6.199 -3.943 1.00 0.38 N ATOM 129 CA GLU B 9 1.374 -6.487 -5.269 1.00 0.34 C ATOM 130 C GLU B 9 -0.072 -6.887 -5.014 1.00 0.31 C ATOM 131 O GLU B 9 -0.974 -6.546 -5.753 1.00 0.34 O ATOM 132 CB GLU B 9 2.181 -7.646 -5.857 1.00 0.40 C ATOM 133 CG GLU B 9 3.651 -7.235 -5.992 1.00 0.59 C ATOM 134 CD GLU B 9 3.990 -7.020 -7.469 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.411 -6.127 -8.065 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.823 -7.752 -7.977 1.00 1.88 O ATOM 0 H GLU B 9 2.763 -6.792 -3.677 1.00 0.38 H new ATOM 0 HA GLU B 9 1.391 -5.643 -5.959 1.00 0.34 H new ATOM 0 HB2 GLU B 9 2.096 -8.523 -5.216 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.780 -7.924 -6.832 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.837 -6.320 -5.429 1.00 0.59 H new ATOM 0 HG3 GLU B 9 4.295 -8.006 -5.569 1.00 0.59 H new ATOM 143 N ARG B 10 -0.290 -7.561 -3.920 1.00 0.31 N ATOM 144 CA ARG B 10 -1.667 -7.942 -3.536 1.00 0.38 C ATOM 145 C ARG B 10 -2.400 -6.683 -3.089 1.00 0.35 C ATOM 146 O ARG B 10 -3.613 -6.647 -3.023 1.00 0.40 O ATOM 147 CB ARG B 10 -1.509 -8.914 -2.362 1.00 0.46 C ATOM 148 CG ARG B 10 -1.936 -10.317 -2.783 1.00 0.73 C ATOM 149 CD ARG B 10 -1.569 -11.308 -1.673 1.00 0.67 C ATOM 150 NE ARG B 10 -2.847 -12.000 -1.333 1.00 1.55 N ATOM 151 CZ ARG B 10 -3.379 -12.868 -2.159 1.00 2.12 C ATOM 152 NH1 ARG B 10 -2.800 -13.145 -3.300 1.00 3.14 N ATOM 153 NH2 ARG B 10 -4.497 -13.461 -1.841 1.00 2.20 N ATOM 0 H ARG B 10 0.437 -7.865 -3.273 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.230 -8.399 -4.350 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.472 -8.926 -2.027 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.113 -8.579 -1.519 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.010 -10.343 -2.970 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -1.443 -10.596 -3.714 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.814 -12.018 -2.012 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.156 -10.793 -0.805 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.312 -11.795 -0.448 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.926 -12.684 -3.554 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -3.223 -13.822 -3.935 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -4.953 -13.248 -0.954 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -4.915 -14.137 -2.480 1.00 2.20 H new ATOM 167 N ARG B 11 -1.665 -5.642 -2.787 1.00 0.29 N ATOM 168 CA ARG B 11 -2.318 -4.389 -2.356 1.00 0.29 C ATOM 169 C ARG B 11 -2.532 -3.465 -3.547 1.00 0.24 C ATOM 170 O ARG B 11 -3.012 -2.364 -3.392 1.00 0.25 O ATOM 171 CB ARG B 11 -1.364 -3.748 -1.350 1.00 0.32 C ATOM 172 CG ARG B 11 -1.230 -4.631 -0.096 1.00 0.41 C ATOM 173 CD ARG B 11 -2.620 -4.988 0.446 1.00 0.55 C ATOM 174 NE ARG B 11 -2.616 -6.479 0.531 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.740 -7.153 0.600 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.894 -6.538 0.598 1.00 1.76 N ATOM 177 NH2 ARG B 11 -3.704 -8.456 0.672 1.00 3.24 N ATOM 0 H ARG B 11 -0.646 -5.615 -2.823 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.298 -4.578 -1.917 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.385 -3.605 -1.808 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.731 -2.761 -1.069 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.681 -5.541 -0.339 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.656 -4.107 0.668 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.794 -4.535 1.422 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.408 -4.630 -0.216 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.728 -6.980 0.535 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.929 -5.520 0.542 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -5.759 -7.076 0.652 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -2.807 -8.942 0.674 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -4.573 -8.988 0.726 1.00 3.24 H new ATOM 191 N ALA B 12 -2.211 -3.899 -4.742 1.00 0.24 N ATOM 192 CA ALA B 12 -2.449 -3.011 -5.920 1.00 0.28 C ATOM 193 C ALA B 12 -3.921 -2.602 -5.914 1.00 0.31 C ATOM 194 O ALA B 12 -4.290 -1.546 -6.392 1.00 0.33 O ATOM 195 CB ALA B 12 -2.120 -3.861 -7.148 1.00 0.34 C ATOM 0 H ALA B 12 -1.803 -4.810 -4.950 1.00 0.24 H new ATOM 0 HA ALA B 12 -1.844 -2.105 -5.909 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.273 -3.270 -8.051 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.080 -4.185 -7.098 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -2.772 -4.735 -7.171 1.00 0.34 H new ATOM 201 N GLU B 13 -4.758 -3.425 -5.335 1.00 0.34 N ATOM 202 CA GLU B 13 -6.200 -3.083 -5.248 1.00 0.41 C ATOM 203 C GLU B 13 -6.383 -2.045 -4.144 1.00 0.38 C ATOM 204 O GLU B 13 -7.215 -1.165 -4.238 1.00 0.42 O ATOM 205 CB GLU B 13 -6.914 -4.389 -4.893 1.00 0.48 C ATOM 206 CG GLU B 13 -6.680 -5.421 -6.001 1.00 0.52 C ATOM 207 CD GLU B 13 -5.592 -6.404 -5.565 1.00 0.77 C ATOM 208 OE1 GLU B 13 -5.930 -7.382 -4.919 1.00 1.18 O ATOM 209 OE2 GLU B 13 -4.439 -6.160 -5.882 1.00 1.15 O ATOM 0 H GLU B 13 -4.499 -4.320 -4.919 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.597 -2.666 -6.174 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.543 -4.771 -3.942 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -7.982 -4.209 -4.769 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.605 -5.957 -6.214 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.383 -4.920 -6.922 1.00 0.52 H new ATOM 216 N LYS B 14 -5.578 -2.118 -3.112 1.00 0.33 N ATOM 217 CA LYS B 14 -5.674 -1.107 -2.027 1.00 0.33 C ATOM 218 C LYS B 14 -4.956 0.150 -2.508 1.00 0.28 C ATOM 219 O LYS B 14 -5.351 1.267 -2.237 1.00 0.30 O ATOM 220 CB LYS B 14 -4.951 -1.735 -0.834 1.00 0.31 C ATOM 221 CG LYS B 14 -5.695 -2.996 -0.393 1.00 0.38 C ATOM 222 CD LYS B 14 -6.805 -2.622 0.595 1.00 1.23 C ATOM 223 CE LYS B 14 -6.646 -3.442 1.877 1.00 1.37 C ATOM 224 NZ LYS B 14 -7.453 -4.673 1.650 1.00 1.83 N ATOM 0 H LYS B 14 -4.863 -2.833 -2.979 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.695 -0.837 -1.758 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.925 -1.982 -1.106 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.900 -1.023 -0.010 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.121 -3.500 -1.260 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.001 -3.695 0.073 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.759 -1.557 0.824 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.782 -2.810 0.149 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -5.600 -3.685 2.063 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.004 -2.890 2.746 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -7.393 -5.287 2.488 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.446 -4.411 1.483 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -7.085 -5.182 0.821 1.00 1.83 H new ATOM 238 N GLN B 15 -3.906 -0.055 -3.249 1.00 0.25 N ATOM 239 CA GLN B 15 -3.121 1.067 -3.815 1.00 0.24 C ATOM 240 C GLN B 15 -3.922 1.746 -4.917 1.00 0.28 C ATOM 241 O GLN B 15 -4.078 2.944 -4.934 1.00 0.28 O ATOM 242 CB GLN B 15 -1.878 0.389 -4.399 1.00 0.24 C ATOM 243 CG GLN B 15 -0.663 0.726 -3.540 1.00 0.25 C ATOM 244 CD GLN B 15 0.341 -0.422 -3.626 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.398 -0.284 -4.209 1.00 0.35 O ATOM 246 NE2 GLN B 15 0.047 -1.559 -3.060 1.00 0.33 N ATOM 0 H GLN B 15 -3.552 -0.981 -3.491 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.873 1.833 -3.080 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.023 -0.691 -4.435 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.716 0.723 -5.424 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.205 1.653 -3.883 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.966 0.884 -2.505 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -0.841 -1.671 -2.571 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.705 -2.337 -3.106 1.00 0.33 H new ATOM 255 N ALA B 16 -4.437 0.982 -5.835 1.00 0.35 N ATOM 256 CA ALA B 16 -5.238 1.589 -6.936 1.00 0.41 C ATOM 257 C ALA B 16 -6.516 2.194 -6.362 1.00 0.40 C ATOM 258 O ALA B 16 -7.053 3.146 -6.894 1.00 0.43 O ATOM 259 CB ALA B 16 -5.558 0.438 -7.891 1.00 0.48 C ATOM 0 H ALA B 16 -4.340 -0.033 -5.873 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.704 2.389 -7.450 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.147 0.813 -8.728 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.629 0.007 -8.265 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.125 -0.327 -7.361 1.00 0.48 H new ATOM 265 N GLN B 17 -6.993 1.671 -5.263 1.00 0.40 N ATOM 266 CA GLN B 17 -8.217 2.252 -4.649 1.00 0.42 C ATOM 267 C GLN B 17 -7.806 3.505 -3.891 1.00 0.37 C ATOM 268 O GLN B 17 -8.510 4.496 -3.861 1.00 0.40 O ATOM 269 CB GLN B 17 -8.745 1.181 -3.696 1.00 0.45 C ATOM 270 CG GLN B 17 -9.596 0.177 -4.476 1.00 0.53 C ATOM 271 CD GLN B 17 -11.057 0.629 -4.464 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.777 0.372 -3.519 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.530 1.296 -5.481 1.00 1.33 N ATOM 0 H GLN B 17 -6.591 0.874 -4.770 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.982 2.526 -5.375 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.914 0.669 -3.211 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.340 1.642 -2.907 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.237 0.099 -5.502 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.507 -0.814 -4.031 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.926 1.512 -6.274 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.503 1.601 -5.483 1.00 1.33 H new ATOM 282 N TRP B 18 -6.642 3.468 -3.311 1.00 0.32 N ATOM 283 CA TRP B 18 -6.128 4.653 -2.582 1.00 0.30 C ATOM 284 C TRP B 18 -5.628 5.667 -3.603 1.00 0.31 C ATOM 285 O TRP B 18 -5.937 6.841 -3.551 1.00 0.35 O ATOM 286 CB TRP B 18 -4.949 4.132 -1.762 1.00 0.25 C ATOM 287 CG TRP B 18 -4.231 5.295 -1.158 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.405 5.782 0.088 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.226 6.124 -1.779 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.573 6.882 0.251 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.820 7.120 -0.872 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.635 6.097 -3.036 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.855 8.063 -1.214 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.671 7.028 -3.383 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.278 8.010 -2.483 1.00 0.38 C ATOM 0 H TRP B 18 -6.020 2.659 -3.312 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.883 5.128 -1.956 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.301 3.459 -0.981 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.273 3.559 -2.396 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -5.078 5.384 0.833 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.527 7.444 1.101 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.931 5.342 -3.750 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.558 8.824 -0.508 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.220 6.990 -4.364 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.526 8.732 -2.765 1.00 0.38 H new ATOM 306 N LYS B 19 -4.853 5.198 -4.535 1.00 0.30 N ATOM 307 CA LYS B 19 -4.303 6.091 -5.587 1.00 0.37 C ATOM 308 C LYS B 19 -5.462 6.721 -6.330 1.00 0.46 C ATOM 309 O LYS B 19 -5.407 7.861 -6.750 1.00 0.70 O ATOM 310 CB LYS B 19 -3.501 5.184 -6.525 1.00 0.40 C ATOM 311 CG LYS B 19 -2.151 4.824 -5.899 1.00 0.49 C ATOM 312 CD LYS B 19 -1.227 4.246 -6.974 1.00 0.96 C ATOM 313 CE LYS B 19 -1.801 2.925 -7.491 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.618 2.148 -7.953 1.00 1.92 N ATOM 0 H LYS B 19 -4.573 4.220 -4.614 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.677 6.886 -5.183 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.066 4.275 -6.733 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.343 5.686 -7.479 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.698 5.709 -5.452 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.292 4.099 -5.097 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.122 4.954 -7.796 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.231 4.085 -6.562 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -2.340 2.394 -6.706 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.506 3.092 -8.305 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -0.930 1.227 -8.322 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.129 2.675 -8.704 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.032 1.998 -7.155 1.00 1.92 H new ATOM 328 N ALA B 20 -6.525 5.982 -6.481 1.00 0.44 N ATOM 329 CA ALA B 20 -7.702 6.536 -7.181 1.00 0.52 C ATOM 330 C ALA B 20 -8.235 7.742 -6.408 1.00 0.56 C ATOM 331 O ALA B 20 -8.809 8.653 -6.972 1.00 0.74 O ATOM 332 CB ALA B 20 -8.734 5.416 -7.198 1.00 0.55 C ATOM 0 H ALA B 20 -6.624 5.023 -6.149 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.463 6.871 -8.190 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.636 5.760 -7.704 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.327 4.554 -7.727 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.979 5.131 -6.175 1.00 0.55 H new ATOM 338 N ALA B 21 -8.043 7.751 -5.113 1.00 0.54 N ATOM 339 CA ALA B 21 -8.532 8.898 -4.298 1.00 0.66 C ATOM 340 C ALA B 21 -7.367 9.565 -3.575 1.00 0.73 C ATOM 341 O ALA B 21 -7.528 10.183 -2.541 1.00 0.99 O ATOM 342 CB ALA B 21 -9.523 8.296 -3.304 1.00 0.71 C ATOM 0 H ALA B 21 -7.570 7.015 -4.589 1.00 0.54 H new ATOM 0 HA ALA B 21 -9.002 9.668 -4.910 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.925 9.085 -2.668 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.338 7.817 -3.847 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -9.014 7.556 -2.686 1.00 0.71 H new ATOM 348 N ASN B 22 -6.205 9.461 -4.142 1.00 0.73 N ATOM 349 CA ASN B 22 -5.002 10.104 -3.535 1.00 0.88 C ATOM 350 C ASN B 22 -3.952 10.391 -4.610 1.00 1.08 C ATOM 351 O ASN B 22 -2.793 10.070 -4.444 1.00 0.00 O ATOM 352 CB ASN B 22 -4.451 9.112 -2.517 1.00 0.93 C ATOM 353 CG ASN B 22 -5.452 8.940 -1.379 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.794 9.888 -0.701 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.935 7.759 -1.143 1.00 0.94 N ATOM 0 H ASN B 22 -6.029 8.954 -5.009 1.00 0.73 H new ATOM 0 HA ASN B 22 -5.259 11.054 -3.066 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.261 8.152 -2.996 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.498 9.468 -2.126 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.605 7.624 -0.386 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.645 6.966 -1.715 1.00 0.94 H new ATOM 362 N PRO B 23 -4.388 11.020 -5.669 1.00 0.00 N ATOM 363 CA PRO B 23 -3.470 11.388 -6.758 1.00 0.00 C ATOM 364 C PRO B 23 -2.599 12.525 -6.247 1.00 0.00 C ATOM 365 O PRO B 23 -1.467 12.696 -6.647 1.00 0.00 O ATOM 366 CB PRO B 23 -4.394 11.839 -7.884 1.00 0.00 C ATOM 367 CG PRO B 23 -5.649 12.266 -7.199 1.00 0.00 C ATOM 368 CD PRO B 23 -5.752 11.454 -5.933 1.00 0.00 C ATOM 0 HA PRO B 23 -2.809 10.590 -7.098 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.955 12.659 -8.452 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.584 11.029 -8.588 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.623 13.332 -6.973 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.515 12.097 -7.838 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.146 12.050 -5.110 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.422 10.604 -6.060 1.00 0.00 H new