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= -1.96 K(o=-2,f=-0.2) USER MOD Single : B 17 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.032) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.21! C(o=-6.2!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.418 -9.269 -1.401 1.00 0.61 N ATOM 81 CA ARG B 7 1.075 -8.842 -0.954 1.00 0.80 C ATOM 82 C ARG B 7 0.770 -7.459 -1.530 1.00 0.65 C ATOM 83 O ARG B 7 -0.359 -7.133 -1.831 1.00 0.56 O ATOM 84 CB ARG B 7 1.165 -8.797 0.573 1.00 1.16 C ATOM 85 CG ARG B 7 -0.070 -8.104 1.159 1.00 1.10 C ATOM 86 CD ARG B 7 0.261 -7.590 2.562 1.00 0.92 C ATOM 87 NE ARG B 7 -0.685 -6.464 2.806 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.961 -6.694 3.004 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.434 -7.915 2.983 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.770 -5.695 3.223 1.00 1.61 N ATOM 0 HA ARG B 7 0.280 -9.510 -1.284 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.245 -9.809 0.969 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.067 -8.265 0.875 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.376 -7.277 0.518 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.907 -8.801 1.202 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.137 -8.376 3.307 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.296 -7.253 2.623 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.337 -5.505 2.819 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.808 -8.702 2.811 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.429 -8.079 3.139 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.409 -4.741 3.240 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.763 -5.868 3.378 1.00 1.61 H new ATOM 104 N ARG B 8 1.782 -6.651 -1.694 1.00 0.68 N ATOM 105 CA ARG B 8 1.569 -5.289 -2.262 1.00 0.67 C ATOM 106 C ARG B 8 0.888 -5.413 -3.609 1.00 0.48 C ATOM 107 O ARG B 8 -0.006 -4.656 -3.935 1.00 0.50 O ATOM 108 CB ARG B 8 2.970 -4.696 -2.407 1.00 0.77 C ATOM 109 CG ARG B 8 2.940 -3.208 -2.061 1.00 0.73 C ATOM 110 CD ARG B 8 2.792 -3.035 -0.545 1.00 0.73 C ATOM 111 NE ARG B 8 3.914 -3.824 0.053 1.00 0.85 N ATOM 112 CZ ARG B 8 5.148 -3.393 -0.017 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.428 -2.265 -0.611 1.00 1.16 N ATOM 114 NH2 ARG B 8 6.110 -4.100 0.512 1.00 1.43 N ATOM 0 H ARG B 8 2.749 -6.876 -1.459 1.00 0.68 H new ATOM 0 HA ARG B 8 0.937 -4.659 -1.636 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.666 -5.218 -1.750 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.330 -4.835 -3.426 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.855 -2.726 -2.404 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.111 -2.721 -2.575 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.855 -1.985 -0.261 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.825 -3.402 -0.200 1.00 0.73 H new ATOM 0 HE ARG B 8 3.715 -4.708 0.521 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.681 -1.709 -1.027 1.00 1.16 H new ATOM 0 HH12 ARG B 8 6.394 -1.940 -0.659 1.00 1.16 H new ATOM 0 HH21 ARG B 8 5.898 -4.983 0.977 1.00 1.43 H new ATOM 0 HH22 ARG B 8 7.074 -3.769 0.461 1.00 1.43 H new ATOM 128 N GLU B 9 1.262 -6.392 -4.380 1.00 0.38 N ATOM 129 CA GLU B 9 0.577 -6.581 -5.682 1.00 0.34 C ATOM 130 C GLU B 9 -0.881 -6.890 -5.380 1.00 0.31 C ATOM 131 O GLU B 9 -1.781 -6.512 -6.105 1.00 0.34 O ATOM 132 CB GLU B 9 1.275 -7.763 -6.356 1.00 0.40 C ATOM 133 CG GLU B 9 2.752 -7.426 -6.581 1.00 0.59 C ATOM 134 CD GLU B 9 3.156 -7.814 -8.006 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.777 -8.891 -8.436 1.00 1.88 O ATOM 136 OE2 GLU B 9 3.837 -7.027 -8.643 1.00 1.73 O ATOM 0 H GLU B 9 2.002 -7.061 -4.168 1.00 0.38 H new ATOM 0 HA GLU B 9 0.619 -5.709 -6.335 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.185 -8.654 -5.735 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.794 -7.988 -7.308 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.921 -6.361 -6.422 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.371 -7.958 -5.859 1.00 0.59 H new ATOM 143 N ARG B 10 -1.111 -7.530 -4.269 1.00 0.31 N ATOM 144 CA ARG B 10 -2.498 -7.820 -3.849 1.00 0.38 C ATOM 145 C ARG B 10 -3.106 -6.536 -3.294 1.00 0.35 C ATOM 146 O ARG B 10 -4.307 -6.411 -3.161 1.00 0.40 O ATOM 147 CB ARG B 10 -2.375 -8.883 -2.755 1.00 0.46 C ATOM 148 CG ARG B 10 -2.867 -10.234 -3.282 1.00 0.73 C ATOM 149 CD ARG B 10 -1.675 -11.183 -3.442 1.00 0.67 C ATOM 150 NE ARG B 10 -1.976 -11.982 -4.666 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.814 -12.991 -4.622 1.00 2.12 C ATOM 152 NH1 ARG B 10 -3.409 -13.321 -3.503 1.00 3.14 N ATOM 153 NH2 ARG B 10 -3.058 -13.673 -5.707 1.00 2.20 N ATOM 0 H ARG B 10 -0.388 -7.865 -3.632 1.00 0.31 H new ATOM 0 HA ARG B 10 -3.133 -8.172 -4.662 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.338 -8.965 -2.431 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.959 -8.589 -1.883 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.596 -10.661 -2.594 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.371 -10.102 -4.239 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.742 -10.630 -3.552 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.563 -11.826 -2.569 1.00 0.67 H new ATOM 0 HE ARG B 10 -1.525 -11.741 -5.548 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -3.223 -12.791 -2.651 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -4.058 -14.108 -3.483 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -2.599 -13.421 -6.582 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -3.708 -14.458 -5.680 1.00 2.20 H new ATOM 167 N ARG B 11 -2.276 -5.567 -2.986 1.00 0.29 N ATOM 168 CA ARG B 11 -2.805 -4.286 -2.461 1.00 0.29 C ATOM 169 C ARG B 11 -3.014 -3.302 -3.605 1.00 0.24 C ATOM 170 O ARG B 11 -3.413 -2.181 -3.383 1.00 0.25 O ATOM 171 CB ARG B 11 -1.743 -3.758 -1.500 1.00 0.32 C ATOM 172 CG ARG B 11 -1.611 -4.692 -0.287 1.00 0.41 C ATOM 173 CD ARG B 11 -2.972 -4.853 0.402 1.00 0.55 C ATOM 174 NE ARG B 11 -3.169 -6.330 0.501 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.300 -6.829 0.939 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.281 -6.043 1.302 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.448 -8.123 1.014 1.00 1.76 N ATOM 0 H ARG B 11 -1.261 -5.615 -3.078 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.765 -4.420 -1.962 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.785 -3.680 -2.013 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.010 -2.755 -1.168 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.238 -5.665 -0.606 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.884 -4.287 0.417 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.976 -4.385 1.387 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.768 -4.384 -0.177 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.415 -6.958 0.225 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.171 -5.031 1.246 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.156 -6.443 1.641 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.686 -8.741 0.733 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.325 -8.517 1.354 1.00 1.76 H new ATOM 191 N ALA B 12 -2.772 -3.704 -4.829 1.00 0.24 N ATOM 192 CA ALA B 12 -2.999 -2.758 -5.963 1.00 0.28 C ATOM 193 C ALA B 12 -4.431 -2.229 -5.866 1.00 0.31 C ATOM 194 O ALA B 12 -4.733 -1.131 -6.286 1.00 0.33 O ATOM 195 CB ALA B 12 -2.807 -3.586 -7.234 1.00 0.34 C ATOM 0 H ALA B 12 -2.433 -4.630 -5.088 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.321 -1.905 -5.954 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.959 -2.952 -8.108 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.796 -3.994 -7.253 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.528 -4.403 -7.248 1.00 0.34 H new ATOM 201 N GLU B 13 -5.304 -3.004 -5.275 1.00 0.34 N ATOM 202 CA GLU B 13 -6.706 -2.549 -5.101 1.00 0.41 C ATOM 203 C GLU B 13 -6.742 -1.543 -3.954 1.00 0.38 C ATOM 204 O GLU B 13 -7.501 -0.593 -3.972 1.00 0.42 O ATOM 205 CB GLU B 13 -7.504 -3.806 -4.753 1.00 0.48 C ATOM 206 CG GLU B 13 -7.552 -4.737 -5.969 1.00 0.52 C ATOM 207 CD GLU B 13 -7.265 -6.173 -5.529 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.375 -6.355 -4.714 1.00 1.18 O ATOM 209 OE2 GLU B 13 -7.940 -7.067 -6.013 1.00 1.15 O ATOM 0 H GLU B 13 -5.101 -3.933 -4.906 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.117 -2.066 -5.988 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -7.044 -4.318 -3.908 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.515 -3.535 -4.450 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.531 -4.681 -6.444 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.819 -4.420 -6.711 1.00 0.52 H new ATOM 216 N LYS B 14 -5.892 -1.723 -2.975 1.00 0.33 N ATOM 217 CA LYS B 14 -5.842 -0.752 -1.852 1.00 0.33 C ATOM 218 C LYS B 14 -5.041 0.456 -2.326 1.00 0.28 C ATOM 219 O LYS B 14 -5.316 1.590 -1.988 1.00 0.30 O ATOM 220 CB LYS B 14 -5.115 -1.488 -0.722 1.00 0.31 C ATOM 221 CG LYS B 14 -5.898 -2.742 -0.333 1.00 0.38 C ATOM 222 CD LYS B 14 -7.192 -2.338 0.376 1.00 1.23 C ATOM 223 CE LYS B 14 -7.688 -3.500 1.239 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.033 -3.076 1.718 1.00 1.83 N ATOM 0 H LYS B 14 -5.234 -2.500 -2.909 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.820 -0.406 -1.519 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.109 -1.761 -1.041 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -5.008 -0.832 0.142 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.126 -3.331 -1.221 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.295 -3.372 0.320 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -7.019 -1.459 0.996 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.951 -2.067 -0.358 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.747 -4.423 0.662 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.013 -3.688 2.074 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.439 -3.822 2.318 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.944 -2.199 2.269 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.656 -2.911 0.902 1.00 1.83 H new ATOM 238 N GLN B 15 -4.056 0.192 -3.134 1.00 0.25 N ATOM 239 CA GLN B 15 -3.202 1.263 -3.698 1.00 0.24 C ATOM 240 C GLN B 15 -3.985 2.051 -4.740 1.00 0.28 C ATOM 241 O GLN B 15 -4.028 3.258 -4.713 1.00 0.28 O ATOM 242 CB GLN B 15 -2.047 0.503 -4.358 1.00 0.24 C ATOM 243 CG GLN B 15 -0.772 0.690 -3.541 1.00 0.25 C ATOM 244 CD GLN B 15 0.135 -0.522 -3.741 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.184 -0.420 -4.345 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.232 -1.674 -3.253 1.00 0.33 N ATOM 0 H GLN B 15 -3.803 -0.750 -3.434 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.859 1.978 -2.950 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.291 -0.557 -4.431 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.895 0.865 -5.375 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.257 1.599 -3.851 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.016 0.806 -2.485 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -1.114 -1.756 -2.746 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.362 -2.493 -3.378 1.00 0.33 H new ATOM 255 N ALA B 16 -4.606 1.374 -5.659 1.00 0.35 N ATOM 256 CA ALA B 16 -5.389 2.093 -6.705 1.00 0.41 C ATOM 257 C ALA B 16 -6.569 2.814 -6.060 1.00 0.40 C ATOM 258 O ALA B 16 -7.021 3.833 -6.548 1.00 0.43 O ATOM 259 CB ALA B 16 -5.873 1.009 -7.670 1.00 0.48 C ATOM 0 H ALA B 16 -4.608 0.357 -5.735 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.796 2.847 -7.223 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.458 1.467 -8.468 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.014 0.494 -8.100 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.493 0.292 -7.131 1.00 0.48 H new ATOM 265 N GLN B 17 -7.056 2.318 -4.954 1.00 0.40 N ATOM 266 CA GLN B 17 -8.185 3.014 -4.281 1.00 0.42 C ATOM 267 C GLN B 17 -7.613 4.195 -3.512 1.00 0.37 C ATOM 268 O GLN B 17 -8.202 5.255 -3.434 1.00 0.40 O ATOM 269 CB GLN B 17 -8.792 1.980 -3.333 1.00 0.45 C ATOM 270 CG GLN B 17 -9.834 1.143 -4.083 1.00 0.53 C ATOM 271 CD GLN B 17 -11.241 1.556 -3.643 1.00 0.66 C ATOM 272 OE1 GLN B 17 -12.118 0.724 -3.516 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.495 2.813 -3.403 1.00 1.33 N ATOM 0 H GLN B 17 -6.724 1.471 -4.493 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.941 3.391 -4.970 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -8.010 1.334 -2.935 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.256 2.480 -2.483 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.723 1.284 -5.158 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.676 0.083 -3.883 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.759 3.511 -3.509 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.429 3.097 -3.109 1.00 1.33 H new ATOM 282 N TRP B 18 -6.444 4.013 -2.975 1.00 0.32 N ATOM 283 CA TRP B 18 -5.777 5.111 -2.237 1.00 0.30 C ATOM 284 C TRP B 18 -5.191 6.092 -3.246 1.00 0.31 C ATOM 285 O TRP B 18 -5.346 7.293 -3.141 1.00 0.35 O ATOM 286 CB TRP B 18 -4.641 4.435 -1.477 1.00 0.25 C ATOM 287 CG TRP B 18 -3.783 5.491 -0.867 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.873 5.969 0.391 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.709 6.214 -1.499 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.910 6.954 0.557 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.165 7.130 -0.581 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.160 6.152 -2.773 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.105 7.960 -0.925 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.102 6.975 -3.125 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.572 7.877 -2.212 1.00 0.38 C ATOM 0 H TRP B 18 -5.918 3.140 -3.017 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.455 5.651 -1.576 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.041 3.779 -0.704 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.053 3.812 -2.151 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.576 5.641 1.142 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.773 7.482 1.419 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.561 5.457 -3.496 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.700 8.658 -0.208 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.685 6.914 -4.120 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.252 8.514 -2.498 1.00 0.38 H new ATOM 306 N LYS B 19 -4.514 5.567 -4.221 1.00 0.30 N ATOM 307 CA LYS B 19 -3.889 6.420 -5.261 1.00 0.37 C ATOM 308 C LYS B 19 -4.980 7.218 -5.942 1.00 0.46 C ATOM 309 O LYS B 19 -4.794 8.359 -6.320 1.00 0.70 O ATOM 310 CB LYS B 19 -3.234 5.453 -6.251 1.00 0.40 C ATOM 311 CG LYS B 19 -1.926 4.904 -5.674 1.00 0.49 C ATOM 312 CD LYS B 19 -1.098 4.275 -6.796 1.00 0.96 C ATOM 313 CE LYS B 19 -1.794 3.008 -7.299 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.702 2.170 -7.866 1.00 1.92 N ATOM 0 H LYS B 19 -4.365 4.565 -4.344 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.156 7.117 -4.855 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.915 4.631 -6.471 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.037 5.965 -7.193 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.362 5.705 -5.197 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.139 4.162 -4.905 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -0.977 4.985 -7.614 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.099 4.034 -6.433 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -2.308 2.491 -6.488 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.544 3.243 -8.054 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -1.100 1.282 -8.232 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.235 2.685 -8.640 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 -0.006 1.957 -7.123 1.00 1.92 H new ATOM 328 N ALA B 20 -6.130 6.624 -6.089 1.00 0.44 N ATOM 329 CA ALA B 20 -7.244 7.352 -6.732 1.00 0.52 C ATOM 330 C ALA B 20 -7.581 8.595 -5.910 1.00 0.56 C ATOM 331 O ALA B 20 -8.039 9.594 -6.432 1.00 0.74 O ATOM 332 CB ALA B 20 -8.418 6.384 -6.737 1.00 0.55 C ATOM 0 H ALA B 20 -6.341 5.671 -5.792 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.996 7.680 -7.741 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.281 6.861 -7.201 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.150 5.490 -7.301 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.665 6.106 -5.712 1.00 0.55 H new ATOM 338 N ALA B 21 -7.354 8.538 -4.623 1.00 0.54 N ATOM 339 CA ALA B 21 -7.656 9.715 -3.760 1.00 0.66 C ATOM 340 C ALA B 21 -6.386 10.212 -3.081 1.00 0.73 C ATOM 341 O ALA B 21 -6.421 10.831 -2.036 1.00 0.99 O ATOM 342 CB ALA B 21 -8.668 9.212 -2.734 1.00 0.71 C ATOM 0 H ALA B 21 -6.973 7.728 -4.134 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.051 10.555 -4.331 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -8.939 10.026 -2.061 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.560 8.854 -3.248 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.229 8.397 -2.159 1.00 0.71 H new ATOM 348 N ASN B 22 -5.272 9.962 -3.694 1.00 0.73 N ATOM 349 CA ASN B 22 -3.970 10.430 -3.132 1.00 0.88 C ATOM 350 C ASN B 22 -2.929 10.574 -4.246 1.00 1.08 C ATOM 351 O ASN B 22 -1.835 10.058 -4.143 1.00 0.00 O ATOM 352 CB ASN B 22 -3.526 9.361 -2.139 1.00 0.93 C ATOM 353 CG ASN B 22 -4.500 9.307 -0.966 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.677 10.279 -0.257 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.143 8.204 -0.735 1.00 0.94 N ATOM 0 H ASN B 22 -5.200 9.447 -4.572 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.075 11.404 -2.653 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.482 8.390 -2.632 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.521 9.581 -1.779 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.800 8.150 0.044 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -4.992 7.391 -1.332 1.00 0.94 H new ATOM 362 N PRO B 23 -3.299 11.299 -5.268 1.00 0.00 N ATOM 363 CA PRO B 23 -2.383 11.543 -6.397 1.00 0.00 C ATOM 364 C PRO B 23 -1.295 12.488 -5.909 1.00 0.00 C ATOM 365 O PRO B 23 -0.168 12.451 -6.354 1.00 0.00 O ATOM 366 CB PRO B 23 -3.270 12.195 -7.454 1.00 0.00 C ATOM 367 CG PRO B 23 -4.393 12.805 -6.684 1.00 0.00 C ATOM 368 CD PRO B 23 -4.582 11.960 -5.451 1.00 0.00 C ATOM 0 HA PRO B 23 -1.892 10.654 -6.794 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.723 12.949 -8.020 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.635 11.461 -8.172 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.163 13.836 -6.415 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.305 12.827 -7.281 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -4.842 12.571 -4.586 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.387 11.237 -5.584 1.00 0.00 H new