USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 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 :FLIP amide:sc= -0.0213 F(o=-0.73,f=-0.021) USER MOD Single : B 17 GLN : amide:sc= -0.0494 K(o=-0.049,f=-1.4) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -6.99! C(o=-8.2!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.217 -9.402 -1.267 1.00 0.61 N ATOM 81 CA ARG B 7 0.872 -8.945 -0.852 1.00 0.80 C ATOM 82 C ARG B 7 0.611 -7.559 -1.439 1.00 0.65 C ATOM 83 O ARG B 7 -0.501 -7.214 -1.780 1.00 0.56 O ATOM 84 CB ARG B 7 0.920 -8.896 0.679 1.00 1.16 C ATOM 85 CG ARG B 7 -0.311 -8.158 1.220 1.00 1.10 C ATOM 86 CD ARG B 7 -0.027 -7.667 2.641 1.00 0.92 C ATOM 87 NE ARG B 7 -0.962 -6.527 2.861 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.249 -6.735 3.006 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.741 -7.946 2.959 1.00 1.61 N ATOM 90 NH2 ARG B 7 -3.049 -5.723 3.198 1.00 1.08 N ATOM 0 HA ARG B 7 0.073 -9.600 -1.199 1.00 0.80 H new ATOM 0 HB2 ARG B 7 0.954 -9.908 1.082 1.00 1.16 H new ATOM 0 HB3 ARG B 7 1.829 -8.392 1.006 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.556 -7.315 0.574 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -1.176 -8.822 1.219 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.195 -8.459 3.371 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.011 -7.350 2.747 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.597 -5.575 2.899 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.122 -8.742 2.808 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.744 -8.094 3.073 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.673 -4.776 3.235 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -4.051 -5.879 3.311 1.00 1.08 H new ATOM 104 N ARG B 8 1.643 -6.770 -1.566 1.00 0.68 N ATOM 105 CA ARG B 8 1.479 -5.404 -2.139 1.00 0.67 C ATOM 106 C ARG B 8 0.830 -5.507 -3.505 1.00 0.48 C ATOM 107 O ARG B 8 -0.020 -4.712 -3.859 1.00 0.50 O ATOM 108 CB ARG B 8 2.896 -4.847 -2.246 1.00 0.77 C ATOM 109 CG ARG B 8 2.892 -3.366 -1.873 1.00 0.73 C ATOM 110 CD ARG B 8 2.778 -3.218 -0.351 1.00 0.73 C ATOM 111 NE ARG B 8 3.907 -4.019 0.213 1.00 0.85 N ATOM 112 CZ ARG B 8 5.149 -3.623 0.080 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.433 -2.517 -0.550 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.112 -4.345 0.584 1.00 1.16 N ATOM 0 H ARG B 8 2.596 -7.014 -1.296 1.00 0.68 H new ATOM 0 HA ARG B 8 0.845 -4.760 -1.529 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.565 -5.397 -1.585 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.273 -4.976 -3.261 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.806 -2.889 -2.227 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.059 -2.860 -2.361 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.851 -2.172 -0.052 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.817 -3.587 0.008 1.00 0.73 H new ATOM 0 HE ARG B 8 3.707 -4.888 0.709 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.684 -1.949 -0.946 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.404 -2.220 -0.647 1.00 1.43 H new ATOM 0 HH21 ARG B 8 5.895 -5.211 1.077 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.081 -4.043 0.485 1.00 1.16 H new ATOM 128 N GLU B 9 1.179 -6.508 -4.259 1.00 0.38 N ATOM 129 CA GLU B 9 0.517 -6.673 -5.577 1.00 0.34 C ATOM 130 C GLU B 9 -0.960 -6.912 -5.306 1.00 0.31 C ATOM 131 O GLU B 9 -1.827 -6.479 -6.040 1.00 0.34 O ATOM 132 CB GLU B 9 1.175 -7.890 -6.233 1.00 0.40 C ATOM 133 CG GLU B 9 2.655 -7.596 -6.498 1.00 0.59 C ATOM 134 CD GLU B 9 2.966 -7.816 -7.979 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.449 -8.769 -8.537 1.00 1.88 O ATOM 136 OE2 GLU B 9 3.716 -7.027 -8.531 1.00 1.73 O ATOM 0 H GLU B 9 1.882 -7.208 -4.025 1.00 0.38 H new ATOM 0 HA GLU B 9 0.615 -5.808 -6.233 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.078 -8.761 -5.585 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.669 -8.129 -7.168 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.888 -6.569 -6.216 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.280 -8.245 -5.885 1.00 0.59 H new ATOM 143 N ARG B 10 -1.242 -7.553 -4.205 1.00 0.31 N ATOM 144 CA ARG B 10 -2.651 -7.776 -3.812 1.00 0.38 C ATOM 145 C ARG B 10 -3.205 -6.462 -3.270 1.00 0.35 C ATOM 146 O ARG B 10 -4.400 -6.283 -3.144 1.00 0.40 O ATOM 147 CB ARG B 10 -2.603 -8.843 -2.716 1.00 0.46 C ATOM 148 CG ARG B 10 -3.279 -10.121 -3.215 1.00 0.73 C ATOM 149 CD ARG B 10 -2.692 -11.330 -2.484 1.00 0.67 C ATOM 150 NE ARG B 10 -3.477 -12.496 -2.981 1.00 1.55 N ATOM 151 CZ ARG B 10 -3.263 -12.986 -4.178 1.00 2.12 C ATOM 152 NH1 ARG B 10 -2.357 -12.461 -4.965 1.00 3.14 N ATOM 153 NH2 ARG B 10 -3.963 -14.007 -4.592 1.00 2.20 N ATOM 0 H ARG B 10 -0.548 -7.932 -3.560 1.00 0.31 H new ATOM 0 HA ARG B 10 -3.286 -8.098 -4.637 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.569 -9.050 -2.441 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -3.105 -8.480 -1.819 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -4.354 -10.067 -3.044 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.132 -10.226 -4.290 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.630 -11.446 -2.702 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.786 -11.222 -1.403 1.00 0.67 H new ATOM 0 HE ARG B 10 -4.188 -12.917 -2.383 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.808 -11.661 -4.649 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -2.200 -12.852 -5.894 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -4.672 -14.419 -3.985 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -3.801 -14.393 -5.522 1.00 2.20 H new ATOM 167 N ARG B 11 -2.335 -5.528 -2.966 1.00 0.29 N ATOM 168 CA ARG B 11 -2.811 -4.220 -2.455 1.00 0.29 C ATOM 169 C ARG B 11 -2.929 -3.224 -3.603 1.00 0.24 C ATOM 170 O ARG B 11 -3.255 -2.077 -3.391 1.00 0.25 O ATOM 171 CB ARG B 11 -1.764 -3.749 -1.450 1.00 0.32 C ATOM 172 CG ARG B 11 -1.716 -4.704 -0.249 1.00 0.41 C ATOM 173 CD ARG B 11 -3.100 -4.786 0.405 1.00 0.55 C ATOM 174 NE ARG B 11 -3.392 -6.247 0.501 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.575 -6.668 0.882 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.521 -5.817 1.184 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.810 -7.950 0.961 1.00 3.24 N ATOM 0 H ARG B 11 -1.323 -5.621 -3.052 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.794 -4.304 -1.991 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.785 -3.704 -1.928 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.001 -2.740 -1.113 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.398 -5.695 -0.573 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.981 -4.354 0.476 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.101 -4.317 1.389 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.851 -4.271 -0.194 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.665 -6.924 0.268 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.343 -4.814 1.125 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -6.437 -6.156 1.479 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -4.076 -8.618 0.727 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -5.728 -8.283 1.257 1.00 3.24 H new ATOM 191 N ALA B 12 -2.698 -3.647 -4.824 1.00 0.24 N ATOM 192 CA ALA B 12 -2.845 -2.691 -5.963 1.00 0.28 C ATOM 193 C ALA B 12 -4.248 -2.091 -5.896 1.00 0.31 C ATOM 194 O ALA B 12 -4.488 -0.981 -6.328 1.00 0.33 O ATOM 195 CB ALA B 12 -2.670 -3.532 -7.228 1.00 0.34 C ATOM 0 H ALA B 12 -2.419 -4.595 -5.076 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.123 -1.875 -5.941 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.766 -2.893 -8.106 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.684 -3.996 -7.223 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.436 -4.307 -7.258 1.00 0.34 H new ATOM 201 N GLU B 13 -5.169 -2.816 -5.314 1.00 0.34 N ATOM 202 CA GLU B 13 -6.548 -2.289 -5.162 1.00 0.41 C ATOM 203 C GLU B 13 -6.539 -1.256 -4.040 1.00 0.38 C ATOM 204 O GLU B 13 -7.245 -0.267 -4.085 1.00 0.42 O ATOM 205 CB GLU B 13 -7.409 -3.498 -4.789 1.00 0.48 C ATOM 206 CG GLU B 13 -7.421 -4.496 -5.949 1.00 0.52 C ATOM 207 CD GLU B 13 -8.055 -5.808 -5.484 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.267 -5.840 -5.345 1.00 1.18 O ATOM 209 OE2 GLU B 13 -7.319 -6.758 -5.276 1.00 1.15 O ATOM 0 H GLU B 13 -5.020 -3.752 -4.938 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.931 -1.809 -6.063 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -7.016 -3.974 -3.890 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.426 -3.177 -4.561 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.981 -4.087 -6.790 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.405 -4.675 -6.300 1.00 0.52 H new ATOM 216 N LYS B 14 -5.705 -1.459 -3.049 1.00 0.33 N ATOM 217 CA LYS B 14 -5.606 -0.469 -1.947 1.00 0.33 C ATOM 218 C LYS B 14 -4.769 0.697 -2.458 1.00 0.28 C ATOM 219 O LYS B 14 -5.039 1.854 -2.197 1.00 0.30 O ATOM 220 CB LYS B 14 -4.887 -1.200 -0.813 1.00 0.31 C ATOM 221 CG LYS B 14 -5.813 -2.260 -0.217 1.00 0.38 C ATOM 222 CD LYS B 14 -6.654 -1.635 0.900 1.00 1.23 C ATOM 223 CE LYS B 14 -6.399 -2.380 2.212 1.00 1.37 C ATOM 224 NZ LYS B 14 -7.460 -3.423 2.271 1.00 1.83 N ATOM 0 H LYS B 14 -5.091 -2.269 -2.961 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.568 -0.086 -1.608 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.977 -1.668 -1.188 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.587 -0.490 -0.042 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.463 -2.667 -0.992 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.227 -3.091 0.176 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.401 -0.581 1.013 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.712 -1.683 0.643 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -5.405 -2.826 2.226 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.459 -1.707 3.067 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -7.353 -3.978 3.144 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.395 -2.968 2.262 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -7.374 -4.053 1.448 1.00 1.83 H new ATOM 238 N GLN B 15 -3.759 0.374 -3.214 1.00 0.25 N ATOM 239 CA GLN B 15 -2.874 1.407 -3.805 1.00 0.24 C ATOM 240 C GLN B 15 -3.642 2.191 -4.857 1.00 0.28 C ATOM 241 O GLN B 15 -3.649 3.397 -4.861 1.00 0.28 O ATOM 242 CB GLN B 15 -1.746 0.609 -4.466 1.00 0.24 C ATOM 243 CG GLN B 15 -0.446 0.830 -3.701 1.00 0.25 C ATOM 244 CD GLN B 15 0.358 -0.469 -3.712 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.175 -1.545 -3.200 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.474 -0.506 -4.187 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.506 -0.585 -3.451 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.503 2.120 -3.069 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -1.996 -0.452 -4.478 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.626 0.920 -5.504 1.00 0.24 H new ATOM 0 HG2 GLN B 15 0.130 1.634 -4.159 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.658 1.134 -2.676 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.887 0.337 -4.586 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.999 -1.380 -4.187 1.00 0.33 H new ATOM 255 N ALA B 16 -4.290 1.507 -5.751 1.00 0.35 N ATOM 256 CA ALA B 16 -5.059 2.221 -6.806 1.00 0.41 C ATOM 257 C ALA B 16 -6.204 3.003 -6.171 1.00 0.40 C ATOM 258 O ALA B 16 -6.633 4.015 -6.690 1.00 0.43 O ATOM 259 CB ALA B 16 -5.593 1.128 -7.734 1.00 0.48 C ATOM 0 H ALA B 16 -4.322 0.489 -5.799 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.446 2.938 -7.352 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.172 1.584 -8.538 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.758 0.571 -8.159 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.231 0.449 -7.168 1.00 0.48 H new ATOM 265 N GLN B 17 -6.685 2.569 -5.034 1.00 0.40 N ATOM 266 CA GLN B 17 -7.775 3.332 -4.373 1.00 0.42 C ATOM 267 C GLN B 17 -7.140 4.503 -3.646 1.00 0.37 C ATOM 268 O GLN B 17 -7.672 5.595 -3.596 1.00 0.40 O ATOM 269 CB GLN B 17 -8.424 2.357 -3.393 1.00 0.45 C ATOM 270 CG GLN B 17 -9.554 1.602 -4.095 1.00 0.53 C ATOM 271 CD GLN B 17 -10.868 2.363 -3.912 1.00 0.66 C ATOM 272 OE1 GLN B 17 -10.867 3.548 -3.649 1.00 1.06 O ATOM 273 NE2 GLN B 17 -12.000 1.725 -4.042 1.00 1.33 N ATOM 0 H GLN B 17 -6.373 1.731 -4.544 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.521 3.722 -5.066 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.681 1.653 -3.018 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -8.815 2.898 -2.531 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.329 1.494 -5.156 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.644 0.596 -3.684 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -12.002 0.729 -4.263 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.882 2.222 -3.923 1.00 1.33 H new ATOM 282 N TRP B 18 -5.980 4.274 -3.113 1.00 0.32 N ATOM 283 CA TRP B 18 -5.250 5.350 -2.412 1.00 0.30 C ATOM 284 C TRP B 18 -4.604 6.264 -3.449 1.00 0.31 C ATOM 285 O TRP B 18 -4.699 7.474 -3.389 1.00 0.35 O ATOM 286 CB TRP B 18 -4.155 4.633 -1.632 1.00 0.25 C ATOM 287 CG TRP B 18 -3.251 5.657 -1.049 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.335 6.186 0.184 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.121 6.280 -1.680 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.327 7.128 0.330 1.00 0.31 N ATOM 291 CE2 TRP B 18 -1.546 7.206 -0.795 1.00 0.29 C ATOM 292 CE3 TRP B 18 -1.554 6.122 -2.933 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -0.430 7.953 -1.153 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -0.441 6.854 -3.300 1.00 0.36 C ATOM 295 CH2 TRP B 18 0.124 7.768 -2.420 1.00 0.38 C ATOM 0 H TRP B 18 -5.502 3.373 -3.135 1.00 0.32 H new ATOM 0 HA TRP B 18 -5.897 5.949 -1.771 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.590 4.018 -0.844 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.598 3.964 -2.288 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.065 5.922 0.935 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.185 7.692 1.168 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -1.986 5.420 -3.631 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 0.000 8.664 -0.463 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.007 6.714 -4.279 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.993 8.336 -2.717 1.00 0.38 H new ATOM 306 N LYS B 19 -3.943 5.669 -4.394 1.00 0.30 N ATOM 307 CA LYS B 19 -3.264 6.451 -5.456 1.00 0.37 C ATOM 308 C LYS B 19 -4.297 7.316 -6.143 1.00 0.46 C ATOM 309 O LYS B 19 -4.030 8.434 -6.542 1.00 0.70 O ATOM 310 CB LYS B 19 -2.700 5.418 -6.435 1.00 0.40 C ATOM 311 CG LYS B 19 -1.467 4.729 -5.842 1.00 0.49 C ATOM 312 CD LYS B 19 -1.002 3.619 -6.789 1.00 0.96 C ATOM 313 CE LYS B 19 0.524 3.640 -6.893 1.00 1.30 C ATOM 314 NZ LYS B 19 0.869 2.472 -7.751 1.00 1.92 N ATOM 0 H LYS B 19 -3.843 4.657 -4.477 1.00 0.30 H new ATOM 0 HA LYS B 19 -2.474 7.095 -5.070 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.463 4.674 -6.666 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -2.435 5.905 -7.373 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -0.667 5.455 -5.693 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -1.705 4.312 -4.863 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.338 2.649 -6.422 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.446 3.758 -7.775 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.877 4.572 -7.335 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.988 3.558 -5.910 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.901 2.420 -7.868 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.527 1.598 -7.302 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.420 2.581 -8.683 1.00 1.92 H new ATOM 328 N ALA B 20 -5.490 6.807 -6.270 1.00 0.44 N ATOM 329 CA ALA B 20 -6.549 7.606 -6.919 1.00 0.52 C ATOM 330 C ALA B 20 -6.827 8.858 -6.089 1.00 0.56 C ATOM 331 O ALA B 20 -7.246 9.878 -6.603 1.00 0.74 O ATOM 332 CB ALA B 20 -7.780 6.709 -6.949 1.00 0.55 C ATOM 0 H ALA B 20 -5.770 5.879 -5.953 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.265 7.929 -7.921 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -8.607 7.241 -7.419 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -7.559 5.806 -7.519 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.057 6.437 -5.930 1.00 0.55 H new ATOM 338 N ALA B 21 -6.594 8.785 -4.803 1.00 0.54 N ATOM 339 CA ALA B 21 -6.843 9.968 -3.934 1.00 0.66 C ATOM 340 C ALA B 21 -5.551 10.417 -3.265 1.00 0.73 C ATOM 341 O ALA B 21 -5.555 11.016 -2.208 1.00 0.99 O ATOM 342 CB ALA B 21 -7.861 9.497 -2.897 1.00 0.71 C ATOM 0 H ALA B 21 -6.243 7.958 -4.321 1.00 0.54 H new ATOM 0 HA ALA B 21 -7.213 10.823 -4.500 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -8.095 10.317 -2.218 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -8.771 9.173 -3.402 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -7.444 8.665 -2.330 1.00 0.71 H new ATOM 348 N ASN B 22 -4.452 10.147 -3.898 1.00 0.73 N ATOM 349 CA ASN B 22 -3.134 10.568 -3.338 1.00 0.88 C ATOM 350 C ASN B 22 -2.092 10.712 -4.451 1.00 1.08 C ATOM 351 O ASN B 22 -1.003 10.185 -4.347 1.00 0.00 O ATOM 352 CB ASN B 22 -2.710 9.472 -2.369 1.00 0.93 C ATOM 353 CG ASN B 22 -3.664 9.445 -1.180 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.408 8.399 -1.000 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -3.731 10.384 -0.412 1.00 0.94 N flip ATOM 0 H ASN B 22 -4.403 9.649 -4.787 1.00 0.73 H new ATOM 0 HA ASN B 22 -3.215 11.535 -2.842 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -2.713 8.506 -2.873 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -1.691 9.650 -2.027 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -3.143 11.205 -0.558 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -4.375 10.351 0.379 1.00 0.94 H new ATOM 362 N PRO B 23 -2.448 11.452 -5.465 1.00 0.00 N ATOM 363 CA PRO B 23 -1.515 11.700 -6.580 1.00 0.00 C ATOM 364 C PRO B 23 -0.408 12.598 -6.045 1.00 0.00 C ATOM 365 O PRO B 23 0.725 12.549 -6.475 1.00 0.00 O ATOM 366 CB PRO B 23 -2.375 12.405 -7.627 1.00 0.00 C ATOM 367 CG PRO B 23 -3.491 13.020 -6.849 1.00 0.00 C ATOM 368 CD PRO B 23 -3.722 12.131 -5.654 1.00 0.00 C ATOM 0 HA PRO B 23 -1.044 10.813 -7.004 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -1.803 13.161 -8.165 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -2.751 11.701 -8.370 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -3.234 14.032 -6.536 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -4.393 13.094 -7.457 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -3.999 12.711 -4.774 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -4.529 11.421 -5.835 1.00 0.00 H new