USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=1 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 Set 1.1: B 14 LYS NZ :NH3+ 178:sc= 0.0976 (180deg=0) USER MOD Set 1.2: B 17 GLN : amide:sc= 0.0996 K(o=0.2,f=-0.52) USER MOD Single : B 15 GLN : amide:sc= -1.5 K(o=-1.5,f=-0.14) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.53! C(o=-6.5!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.876 -8.975 -0.979 1.00 0.61 N ATOM 81 CA ARG B 7 1.487 -8.608 -0.627 1.00 0.80 C ATOM 82 C ARG B 7 1.158 -7.252 -1.246 1.00 0.65 C ATOM 83 O ARG B 7 0.042 -6.992 -1.647 1.00 0.56 O ATOM 84 CB ARG B 7 1.444 -8.540 0.902 1.00 1.16 C ATOM 85 CG ARG B 7 0.100 -7.945 1.347 1.00 1.10 C ATOM 86 CD ARG B 7 0.138 -7.641 2.844 1.00 0.92 C ATOM 87 NE ARG B 7 -0.733 -6.445 3.021 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.033 -6.549 2.999 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.613 -7.709 2.815 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.755 -5.476 3.162 1.00 1.08 N ATOM 0 HA ARG B 7 0.757 -9.327 -1.000 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.571 -9.536 1.325 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.266 -7.928 1.273 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.108 -7.033 0.787 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.707 -8.644 1.129 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.229 -8.486 3.427 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.155 -7.441 3.180 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.305 -5.530 3.162 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.047 -8.548 2.686 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.631 -7.774 2.800 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.302 -4.573 3.304 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.773 -5.539 3.148 1.00 1.08 H new ATOM 104 N ARG B 8 2.138 -6.394 -1.339 1.00 0.68 N ATOM 105 CA ARG B 8 1.908 -5.050 -1.944 1.00 0.67 C ATOM 106 C ARG B 8 1.313 -5.223 -3.328 1.00 0.48 C ATOM 107 O ARG B 8 0.395 -4.525 -3.712 1.00 0.50 O ATOM 108 CB ARG B 8 3.300 -4.414 -2.023 1.00 0.77 C ATOM 109 CG ARG B 8 3.235 -2.929 -1.644 1.00 0.73 C ATOM 110 CD ARG B 8 2.550 -2.734 -0.278 1.00 0.73 C ATOM 111 NE ARG B 8 2.877 -3.950 0.532 1.00 0.85 N ATOM 112 CZ ARG B 8 2.132 -4.302 1.552 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.090 -3.594 1.899 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.436 -5.372 2.229 1.00 1.16 N ATOM 0 H ARG B 8 3.092 -6.567 -1.021 1.00 0.68 H new ATOM 0 HA ARG B 8 1.218 -4.432 -1.369 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.983 -4.937 -1.354 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.698 -4.521 -3.032 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.243 -2.515 -1.611 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.689 -2.379 -2.410 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.912 -1.831 0.213 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.472 -2.623 -0.396 1.00 0.73 H new ATOM 0 HE ARG B 8 3.691 -4.513 0.287 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.846 -2.754 1.374 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.520 -3.881 2.695 1.00 1.43 H new ATOM 0 HH21 ARG B 8 3.248 -5.929 1.964 1.00 1.16 H new ATOM 0 HH22 ARG B 8 1.862 -5.653 3.024 1.00 1.16 H new ATOM 128 N GLU B 9 1.792 -6.181 -4.062 1.00 0.38 N ATOM 129 CA GLU B 9 1.202 -6.425 -5.402 1.00 0.34 C ATOM 130 C GLU B 9 -0.256 -6.801 -5.192 1.00 0.31 C ATOM 131 O GLU B 9 -1.126 -6.459 -5.969 1.00 0.34 O ATOM 132 CB GLU B 9 1.999 -7.583 -6.007 1.00 0.40 C ATOM 133 CG GLU B 9 3.476 -7.192 -6.106 1.00 0.59 C ATOM 134 CD GLU B 9 3.840 -6.927 -7.568 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.424 -7.705 -8.410 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.526 -5.950 -7.820 1.00 1.88 O ATOM 0 H GLU B 9 2.558 -6.800 -3.797 1.00 0.38 H new ATOM 0 HA GLU B 9 1.244 -5.562 -6.066 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.889 -8.475 -5.390 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.610 -7.829 -6.995 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.668 -6.303 -5.506 1.00 0.59 H new ATOM 0 HG3 GLU B 9 4.101 -7.989 -5.704 1.00 0.59 H new ATOM 143 N ARG B 10 -0.527 -7.458 -4.100 1.00 0.31 N ATOM 144 CA ARG B 10 -1.924 -7.810 -3.773 1.00 0.38 C ATOM 145 C ARG B 10 -2.616 -6.561 -3.237 1.00 0.35 C ATOM 146 O ARG B 10 -3.826 -6.500 -3.146 1.00 0.40 O ATOM 147 CB ARG B 10 -1.832 -8.893 -2.695 1.00 0.46 C ATOM 148 CG ARG B 10 -2.445 -10.195 -3.221 1.00 0.73 C ATOM 149 CD ARG B 10 -1.568 -11.379 -2.805 1.00 0.67 C ATOM 150 NE ARG B 10 -1.958 -12.487 -3.725 1.00 1.55 N ATOM 151 CZ ARG B 10 -3.091 -13.127 -3.563 1.00 2.12 C ATOM 152 NH1 ARG B 10 -3.907 -12.809 -2.589 1.00 3.14 N ATOM 153 NH2 ARG B 10 -3.410 -14.093 -4.381 1.00 2.20 N ATOM 0 H ARG B 10 0.168 -7.766 -3.419 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.492 -8.170 -4.631 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.791 -9.056 -2.417 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.356 -8.570 -1.795 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.453 -10.320 -2.826 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.530 -10.156 -4.307 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.509 -11.139 -2.902 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.740 -11.651 -1.764 1.00 0.67 H new ATOM 0 HE ARG B 10 -1.336 -12.750 -4.489 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -3.664 -12.056 -1.946 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -4.785 -13.315 -2.474 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -2.779 -14.347 -5.141 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -4.290 -14.594 -4.260 1.00 2.20 H new ATOM 167 N ARG B 11 -1.851 -5.550 -2.899 1.00 0.29 N ATOM 168 CA ARG B 11 -2.472 -4.304 -2.395 1.00 0.29 C ATOM 169 C ARG B 11 -2.676 -3.323 -3.542 1.00 0.24 C ATOM 170 O ARG B 11 -3.162 -2.233 -3.339 1.00 0.25 O ATOM 171 CB ARG B 11 -1.495 -3.728 -1.375 1.00 0.32 C ATOM 172 CG ARG B 11 -1.396 -4.651 -0.149 1.00 0.41 C ATOM 173 CD ARG B 11 -2.796 -4.913 0.416 1.00 0.55 C ATOM 174 NE ARG B 11 -2.929 -6.400 0.402 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.104 -6.975 0.498 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.194 -6.258 0.610 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.188 -8.277 0.482 1.00 1.76 N ATOM 0 H ARG B 11 -0.832 -5.542 -2.953 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.448 -4.494 -1.947 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.512 -3.610 -1.830 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.824 -2.736 -1.066 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.924 -5.593 -0.428 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.766 -4.193 0.613 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.898 -4.514 1.425 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.566 -4.439 -0.193 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.093 -6.978 0.316 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.136 -5.240 0.623 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.102 -6.718 0.684 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.343 -8.842 0.395 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.099 -8.730 0.556 1.00 1.76 H new ATOM 191 N ALA B 12 -2.339 -3.699 -4.753 1.00 0.24 N ATOM 192 CA ALA B 12 -2.568 -2.759 -5.892 1.00 0.28 C ATOM 193 C ALA B 12 -4.035 -2.331 -5.864 1.00 0.31 C ATOM 194 O ALA B 12 -4.391 -1.249 -6.286 1.00 0.33 O ATOM 195 CB ALA B 12 -2.254 -3.562 -7.155 1.00 0.34 C ATOM 0 H ALA B 12 -1.924 -4.598 -4.998 1.00 0.24 H new ATOM 0 HA ALA B 12 -1.951 -1.862 -5.845 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.401 -2.932 -8.032 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.219 -3.902 -7.122 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -2.918 -4.425 -7.212 1.00 0.34 H new ATOM 201 N GLU B 13 -4.882 -3.172 -5.323 1.00 0.34 N ATOM 202 CA GLU B 13 -6.318 -2.816 -5.212 1.00 0.41 C ATOM 203 C GLU B 13 -6.472 -1.798 -4.086 1.00 0.38 C ATOM 204 O GLU B 13 -7.267 -0.883 -4.167 1.00 0.42 O ATOM 205 CB GLU B 13 -7.040 -4.123 -4.876 1.00 0.48 C ATOM 206 CG GLU B 13 -6.894 -5.102 -6.042 1.00 0.52 C ATOM 207 CD GLU B 13 -7.334 -6.499 -5.594 1.00 0.77 C ATOM 208 OE1 GLU B 13 -7.067 -6.845 -4.456 1.00 1.15 O ATOM 209 OE2 GLU B 13 -7.931 -7.196 -6.398 1.00 1.18 O ATOM 0 H GLU B 13 -4.634 -4.090 -4.955 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.726 -2.376 -6.122 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.623 -4.558 -3.968 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.095 -3.928 -4.681 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.499 -4.772 -6.886 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -5.859 -5.127 -6.383 1.00 0.52 H new ATOM 216 N LYS B 14 -5.679 -1.925 -3.050 1.00 0.33 N ATOM 217 CA LYS B 14 -5.748 -0.935 -1.944 1.00 0.33 C ATOM 218 C LYS B 14 -5.029 0.324 -2.416 1.00 0.28 C ATOM 219 O LYS B 14 -5.436 1.439 -2.160 1.00 0.30 O ATOM 220 CB LYS B 14 -4.997 -1.583 -0.780 1.00 0.31 C ATOM 221 CG LYS B 14 -5.775 -2.799 -0.278 1.00 0.38 C ATOM 222 CD LYS B 14 -7.006 -2.333 0.500 1.00 1.23 C ATOM 223 CE LYS B 14 -8.147 -3.332 0.299 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.380 -2.499 0.229 1.00 1.83 N ATOM 0 H LYS B 14 -4.992 -2.669 -2.928 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.763 -0.669 -1.649 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.000 -1.884 -1.101 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.868 -0.863 0.028 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.078 -3.422 -1.119 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.139 -3.412 0.360 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.768 -2.246 1.560 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.311 -1.343 0.160 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.009 -3.910 -0.614 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -8.198 -4.044 1.123 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.203 -3.111 0.058 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.507 -1.991 1.127 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.292 -1.813 -0.547 1.00 1.83 H new ATOM 238 N GLN B 15 -3.963 0.120 -3.132 1.00 0.25 N ATOM 239 CA GLN B 15 -3.169 1.240 -3.687 1.00 0.24 C ATOM 240 C GLN B 15 -3.989 1.977 -4.737 1.00 0.28 C ATOM 241 O GLN B 15 -4.136 3.176 -4.692 1.00 0.28 O ATOM 242 CB GLN B 15 -1.962 0.549 -4.330 1.00 0.24 C ATOM 243 CG GLN B 15 -0.719 0.784 -3.479 1.00 0.25 C ATOM 244 CD GLN B 15 0.220 -0.413 -3.625 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.263 -0.314 -4.240 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.115 -1.548 -3.078 1.00 0.33 N ATOM 0 H GLN B 15 -3.601 -0.806 -3.361 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.877 1.977 -2.939 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.152 -0.520 -4.426 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.803 0.936 -5.337 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.215 1.698 -3.794 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.998 0.918 -2.434 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -0.992 -1.627 -2.563 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.500 -2.357 -3.165 1.00 0.33 H new ATOM 255 N ALA B 16 -4.535 1.263 -5.679 1.00 0.35 N ATOM 256 CA ALA B 16 -5.360 1.933 -6.728 1.00 0.41 C ATOM 257 C ALA B 16 -6.585 2.573 -6.078 1.00 0.40 C ATOM 258 O ALA B 16 -7.125 3.542 -6.573 1.00 0.43 O ATOM 259 CB ALA B 16 -5.771 0.821 -7.693 1.00 0.48 C ATOM 0 H ALA B 16 -4.449 0.251 -5.771 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.818 2.724 -7.247 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.382 1.240 -8.493 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.879 0.362 -8.120 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.346 0.067 -7.155 1.00 0.48 H new ATOM 265 N GLN B 17 -7.012 2.058 -4.953 1.00 0.40 N ATOM 266 CA GLN B 17 -8.180 2.668 -4.262 1.00 0.42 C ATOM 267 C GLN B 17 -7.693 3.904 -3.523 1.00 0.37 C ATOM 268 O GLN B 17 -8.349 4.926 -3.478 1.00 0.40 O ATOM 269 CB GLN B 17 -8.674 1.604 -3.278 1.00 0.45 C ATOM 270 CG GLN B 17 -9.738 0.736 -3.948 1.00 0.53 C ATOM 271 CD GLN B 17 -10.629 0.105 -2.876 1.00 0.66 C ATOM 272 OE1 GLN B 17 -10.176 -0.187 -1.787 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.888 -0.122 -3.139 1.00 1.33 N ATOM 0 H GLN B 17 -6.603 1.247 -4.488 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.979 2.966 -4.940 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.840 0.984 -2.949 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.087 2.081 -2.389 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.340 1.339 -4.628 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.264 -0.042 -4.547 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -12.270 0.122 -4.053 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.489 -0.544 -2.431 1.00 1.33 H new ATOM 282 N TRP B 18 -6.520 3.813 -2.974 1.00 0.32 N ATOM 283 CA TRP B 18 -5.929 4.970 -2.260 1.00 0.30 C ATOM 284 C TRP B 18 -5.421 5.971 -3.289 1.00 0.31 C ATOM 285 O TRP B 18 -5.665 7.159 -3.207 1.00 0.35 O ATOM 286 CB TRP B 18 -4.749 4.386 -1.488 1.00 0.25 C ATOM 287 CG TRP B 18 -3.951 5.506 -0.908 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.055 5.999 0.344 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.925 6.277 -1.563 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.158 7.049 0.479 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.432 7.245 -0.669 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.382 6.219 -2.840 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.428 8.132 -1.044 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.379 7.096 -3.218 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.900 8.050 -2.331 1.00 0.38 C ATOM 0 H TRP B 18 -5.938 2.975 -2.990 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.639 5.477 -1.607 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.105 3.727 -0.696 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.127 3.783 -2.149 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.724 5.637 1.111 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.051 7.606 1.327 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.745 5.484 -3.544 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.063 8.873 -0.348 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.965 7.037 -4.214 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.118 8.729 -2.638 1.00 0.38 H new ATOM 306 N LYS B 19 -4.715 5.478 -4.262 1.00 0.30 N ATOM 307 CA LYS B 19 -4.168 6.357 -5.325 1.00 0.37 C ATOM 308 C LYS B 19 -5.328 7.059 -6.000 1.00 0.46 C ATOM 309 O LYS B 19 -5.237 8.202 -6.402 1.00 0.70 O ATOM 310 CB LYS B 19 -3.462 5.429 -6.314 1.00 0.40 C ATOM 311 CG LYS B 19 -2.110 4.978 -5.761 1.00 0.49 C ATOM 312 CD LYS B 19 -1.253 4.429 -6.904 1.00 0.96 C ATOM 313 CE LYS B 19 -0.351 3.310 -6.381 1.00 1.30 C ATOM 314 NZ LYS B 19 0.599 3.032 -7.494 1.00 1.92 N ATOM 0 H LYS B 19 -4.491 4.489 -4.367 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.480 7.110 -4.940 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.087 4.559 -6.514 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.319 5.943 -7.264 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.603 5.815 -5.281 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.253 4.212 -4.999 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.893 4.051 -7.702 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.647 5.227 -7.333 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.177 3.617 -5.478 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -0.930 2.423 -6.125 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.252 2.274 -7.212 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.068 2.735 -8.338 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 1.141 3.893 -7.711 1.00 1.92 H new ATOM 328 N ALA B 20 -6.431 6.373 -6.118 1.00 0.44 N ATOM 329 CA ALA B 20 -7.612 6.995 -6.755 1.00 0.52 C ATOM 330 C ALA B 20 -8.028 8.233 -5.961 1.00 0.56 C ATOM 331 O ALA B 20 -8.573 9.176 -6.499 1.00 0.74 O ATOM 332 CB ALA B 20 -8.709 5.939 -6.703 1.00 0.55 C ATOM 0 H ALA B 20 -6.560 5.412 -5.800 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.411 7.311 -7.779 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.616 6.334 -7.160 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.386 5.051 -7.247 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.911 5.675 -5.665 1.00 0.55 H new ATOM 338 N ALA B 21 -7.763 8.234 -4.680 1.00 0.54 N ATOM 339 CA ALA B 21 -8.132 9.410 -3.845 1.00 0.66 C ATOM 340 C ALA B 21 -6.890 10.004 -3.194 1.00 0.73 C ATOM 341 O ALA B 21 -6.953 10.652 -2.169 1.00 0.99 O ATOM 342 CB ALA B 21 -9.100 8.871 -2.793 1.00 0.71 C ATOM 0 H ALA B 21 -7.308 7.471 -4.179 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.587 10.207 -4.433 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.416 9.684 -2.139 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.972 8.442 -3.287 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.603 8.102 -2.202 1.00 0.71 H new ATOM 348 N ASN B 22 -5.770 9.804 -3.814 1.00 0.73 N ATOM 349 CA ASN B 22 -4.493 10.367 -3.282 1.00 0.88 C ATOM 350 C ASN B 22 -3.478 10.547 -4.415 1.00 1.08 C ATOM 351 O ASN B 22 -2.346 10.119 -4.306 1.00 0.00 O ATOM 352 CB ASN B 22 -3.969 9.355 -2.267 1.00 0.93 C ATOM 353 CG ASN B 22 -4.935 9.259 -1.090 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.192 10.233 -0.411 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.481 8.112 -0.822 1.00 0.94 N ATOM 0 H ASN B 22 -5.676 9.269 -4.677 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.653 11.344 -2.826 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.856 8.378 -2.738 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.982 9.655 -1.916 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.129 8.026 -0.039 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.262 7.297 -1.395 1.00 0.94 H new ATOM 362 N PRO B 23 -3.911 11.201 -5.459 1.00 0.00 N ATOM 363 CA PRO B 23 -3.023 11.470 -6.603 1.00 0.00 C ATOM 364 C PRO B 23 -2.006 12.507 -6.151 1.00 0.00 C ATOM 365 O PRO B 23 -0.883 12.543 -6.606 1.00 0.00 O ATOM 366 CB PRO B 23 -3.958 12.018 -7.676 1.00 0.00 C ATOM 367 CG PRO B 23 -5.121 12.569 -6.920 1.00 0.00 C ATOM 368 CD PRO B 23 -5.241 11.758 -5.655 1.00 0.00 C ATOM 0 HA PRO B 23 -2.472 10.606 -6.976 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.470 12.791 -8.270 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.270 11.235 -8.367 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.968 13.624 -6.690 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.034 12.501 -7.511 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.541 12.379 -4.811 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.991 10.973 -5.755 1.00 0.00 H new