USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 257 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: A 5 GLN : amide:sc= 0.873 K(o=1.9,f=-6.2) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -163:sc= 1.05 (180deg=-0.394) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0103 K(o=-0.01,f=-3.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -2.43 K(o=-2.4,f=-1.5) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 87:sc= 1.1 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.967 6.371 -0.101 1.00 0.00 N ATOM 2 CA LYS A 1 -23.255 5.119 0.227 1.00 0.00 C ATOM 3 C LYS A 1 -21.807 5.200 -0.232 1.00 0.00 C ATOM 4 O LYS A 1 -21.533 5.329 -1.429 1.00 0.00 O ATOM 5 CB LYS A 1 -23.944 3.926 -0.444 1.00 0.00 C ATOM 6 CG LYS A 1 -23.324 2.584 -0.086 1.00 0.00 C ATOM 7 CD LYS A 1 -24.035 1.431 -0.779 1.00 0.00 C ATOM 8 CE LYS A 1 -23.861 1.487 -2.291 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.567 0.369 -2.969 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.955 6.302 0.218 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.503 7.170 0.377 1.00 0.00 H new ATOM 0 H3 LYS A 1 -23.945 6.524 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.278 4.982 1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -24.996 3.918 -0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.907 4.057 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -22.271 2.583 -0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.366 2.441 0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.645 0.485 -0.403 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -25.097 1.459 -0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.241 2.437 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.800 1.449 -2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -24.425 0.441 -3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.187 -0.538 -2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.584 0.420 -2.755 1.00 0.00 H new ATOM 25 N ILE A 2 -20.886 5.153 0.715 1.00 0.00 N ATOM 26 CA ILE A 2 -19.477 5.135 0.404 1.00 0.00 C ATOM 27 C ILE A 2 -19.055 3.725 -0.012 1.00 0.00 C ATOM 28 O ILE A 2 -19.651 2.736 0.426 1.00 0.00 O ATOM 29 CB ILE A 2 -18.646 5.614 1.617 1.00 0.00 C ATOM 30 CG1 ILE A 2 -17.282 6.101 1.152 1.00 0.00 C ATOM 31 CG2 ILE A 2 -18.494 4.508 2.651 1.00 0.00 C ATOM 32 CD1 ILE A 2 -16.439 6.710 2.252 1.00 0.00 C ATOM 0 H ILE A 2 -21.097 5.127 1.713 1.00 0.00 H new ATOM 0 HA ILE A 2 -19.291 5.818 -0.425 1.00 0.00 H new ATOM 0 HB ILE A 2 -19.176 6.441 2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -16.739 5.264 0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -17.421 6.840 0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.905 4.874 3.492 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.479 4.202 3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -17.989 3.654 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -15.482 7.033 1.841 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -16.960 7.568 2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -16.267 5.968 3.032 1.00 0.00 H new ATOM 44 N ASN A 3 -18.057 3.638 -0.876 1.00 0.00 N ATOM 45 CA ASN A 3 -17.565 2.351 -1.346 1.00 0.00 C ATOM 46 C ASN A 3 -16.829 1.628 -0.230 1.00 0.00 C ATOM 47 O ASN A 3 -15.857 2.145 0.322 1.00 0.00 O ATOM 48 CB ASN A 3 -16.643 2.538 -2.552 1.00 0.00 C ATOM 49 CG ASN A 3 -16.047 1.233 -3.051 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.636 0.165 -2.904 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.869 1.314 -3.650 1.00 0.00 N ATOM 0 H ASN A 3 -17.570 4.444 -1.267 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.419 1.746 -1.652 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.202 3.008 -3.361 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.836 3.220 -2.284 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.420 0.471 -4.008 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.411 2.219 -3.753 1.00 0.00 H new ATOM 58 N LYS A 4 -17.286 0.429 0.084 1.00 0.00 N ATOM 59 CA LYS A 4 -16.730 -0.332 1.189 1.00 0.00 C ATOM 60 C LYS A 4 -15.597 -1.209 0.705 1.00 0.00 C ATOM 61 O LYS A 4 -14.709 -1.566 1.474 1.00 0.00 O ATOM 62 CB LYS A 4 -17.805 -1.182 1.866 1.00 0.00 C ATOM 63 CG LYS A 4 -18.936 -0.371 2.477 1.00 0.00 C ATOM 64 CD LYS A 4 -18.425 0.600 3.528 1.00 0.00 C ATOM 65 CE LYS A 4 -19.569 1.331 4.212 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.084 2.233 5.289 1.00 0.00 N ATOM 0 H LYS A 4 -18.043 -0.040 -0.412 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.342 0.373 1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.221 -1.874 1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.340 -1.785 2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.454 0.181 1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.665 -1.045 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.841 0.059 4.272 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.756 1.324 3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.122 1.912 3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -20.264 0.605 4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.894 2.713 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.578 1.676 6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -18.440 2.942 4.884 1.00 0.00 H new ATOM 80 N GLN A 5 -15.617 -1.541 -0.579 1.00 0.00 N ATOM 81 CA GLN A 5 -14.529 -2.296 -1.172 1.00 0.00 C ATOM 82 C GLN A 5 -13.241 -1.485 -1.065 1.00 0.00 C ATOM 83 O GLN A 5 -12.161 -2.033 -0.850 1.00 0.00 O ATOM 84 CB GLN A 5 -14.833 -2.632 -2.632 1.00 0.00 C ATOM 85 CG GLN A 5 -13.777 -3.513 -3.282 1.00 0.00 C ATOM 86 CD GLN A 5 -13.554 -4.818 -2.535 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.466 -5.356 -1.906 1.00 0.00 O ATOM 88 NE2 GLN A 5 -12.338 -5.336 -2.595 1.00 0.00 N ATOM 0 H GLN A 5 -16.370 -1.300 -1.223 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.411 -3.236 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.799 -3.134 -2.688 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.922 -1.706 -3.199 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.076 -3.733 -4.307 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.836 -2.965 -3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.607 -4.862 -3.126 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.131 -6.209 -2.110 1.00 0.00 H new ATOM 97 N LYS A 6 -13.390 -0.168 -1.181 1.00 0.00 N ATOM 98 CA LYS A 6 -12.289 0.777 -1.019 1.00 0.00 C ATOM 99 C LYS A 6 -11.580 0.593 0.318 1.00 0.00 C ATOM 100 O LYS A 6 -10.363 0.753 0.411 1.00 0.00 O ATOM 101 CB LYS A 6 -12.815 2.196 -1.134 1.00 0.00 C ATOM 102 CG LYS A 6 -11.923 3.216 -0.465 1.00 0.00 C ATOM 103 CD LYS A 6 -12.367 4.620 -0.779 1.00 0.00 C ATOM 104 CE LYS A 6 -11.441 5.643 -0.145 1.00 0.00 C ATOM 105 NZ LYS A 6 -11.857 7.037 -0.451 1.00 0.00 N ATOM 0 H LYS A 6 -14.284 0.276 -1.391 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.562 0.586 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.923 2.453 -2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.809 2.245 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.935 3.061 0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.894 3.075 -0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.388 4.765 -1.859 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.384 4.772 -0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.426 5.498 0.935 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.424 5.482 -0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.198 7.703 0.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.847 7.184 -1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.818 7.200 -0.088 1.00 0.00 H new ATOM 119 N ILE A 7 -12.340 0.262 1.350 1.00 0.00 N ATOM 120 CA ILE A 7 -11.763 -0.004 2.660 1.00 0.00 C ATOM 121 C ILE A 7 -10.718 -1.118 2.581 1.00 0.00 C ATOM 122 O ILE A 7 -9.694 -1.068 3.265 1.00 0.00 O ATOM 123 CB ILE A 7 -12.838 -0.331 3.715 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.548 0.959 4.118 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.221 -0.990 4.938 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.831 1.208 3.381 1.00 0.00 C ATOM 0 H ILE A 7 -13.355 0.171 1.307 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.267 0.912 2.982 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.554 -1.031 3.284 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.756 0.928 5.188 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.875 1.800 3.949 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.002 -1.210 5.666 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.729 -1.917 4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.489 -0.317 5.384 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -15.273 2.143 3.725 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.630 1.274 2.312 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.524 0.388 3.570 1.00 0.00 H new ATOM 138 N LYS A 8 -10.941 -2.094 1.704 1.00 0.00 N ATOM 139 CA LYS A 8 -9.983 -3.180 1.542 1.00 0.00 C ATOM 140 C LYS A 8 -8.929 -2.789 0.535 1.00 0.00 C ATOM 141 O LYS A 8 -7.915 -3.456 0.416 1.00 0.00 O ATOM 142 CB LYS A 8 -10.619 -4.491 1.072 1.00 0.00 C ATOM 143 CG LYS A 8 -11.866 -4.924 1.824 1.00 0.00 C ATOM 144 CD LYS A 8 -13.072 -4.132 1.374 1.00 0.00 C ATOM 145 CE LYS A 8 -14.371 -4.889 1.598 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.474 -6.095 0.737 1.00 0.00 N ATOM 0 H LYS A 8 -11.764 -2.154 1.104 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.554 -3.349 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.869 -4.394 0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.875 -5.284 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.043 -5.987 1.660 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.715 -4.787 2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.106 -3.186 1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.972 -3.890 0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.441 -5.185 2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.214 -4.228 1.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.463 -6.414 0.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.151 -5.864 -0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.880 -6.853 1.129 1.00 0.00 H new ATOM 160 N ASN A 9 -9.176 -1.722 -0.209 1.00 0.00 N ATOM 161 CA ASN A 9 -8.200 -1.269 -1.185 1.00 0.00 C ATOM 162 C ASN A 9 -6.928 -0.861 -0.468 1.00 0.00 C ATOM 163 O ASN A 9 -5.880 -1.487 -0.631 1.00 0.00 O ATOM 164 CB ASN A 9 -8.699 -0.078 -2.016 1.00 0.00 C ATOM 165 CG ASN A 9 -9.689 -0.429 -3.113 1.00 0.00 C ATOM 166 OD1 ASN A 9 -9.685 0.192 -4.175 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.546 -1.399 -2.877 1.00 0.00 N ATOM 0 H ASN A 9 -10.028 -1.163 -0.158 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.021 -2.099 -1.869 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.164 0.644 -1.345 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.839 0.416 -2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.234 -1.656 -3.585 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.523 -1.894 -1.986 1.00 0.00 H new ATOM 174 N GLY A 10 -7.042 0.179 0.351 1.00 0.00 N ATOM 175 CA GLY A 10 -5.920 0.635 1.141 1.00 0.00 C ATOM 176 C GLY A 10 -5.445 -0.426 2.103 1.00 0.00 C ATOM 177 O GLY A 10 -4.256 -0.549 2.354 1.00 0.00 O ATOM 0 H GLY A 10 -7.900 0.716 0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.101 0.919 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.206 1.528 1.697 1.00 0.00 H new ATOM 181 N ALA A 11 -6.380 -1.216 2.617 1.00 0.00 N ATOM 182 CA ALA A 11 -6.051 -2.290 3.543 1.00 0.00 C ATOM 183 C ALA A 11 -5.211 -3.371 2.866 1.00 0.00 C ATOM 184 O ALA A 11 -4.390 -4.030 3.503 1.00 0.00 O ATOM 185 CB ALA A 11 -7.321 -2.891 4.125 1.00 0.00 C ATOM 0 H ALA A 11 -7.375 -1.132 2.407 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.457 -1.866 4.353 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.061 -3.693 4.816 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.878 -2.120 4.658 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.936 -3.292 3.319 1.00 0.00 H new ATOM 191 N LYS A 12 -5.405 -3.528 1.566 1.00 0.00 N ATOM 192 CA LYS A 12 -4.712 -4.558 0.812 1.00 0.00 C ATOM 193 C LYS A 12 -3.364 -4.052 0.325 1.00 0.00 C ATOM 194 O LYS A 12 -2.355 -4.752 0.414 1.00 0.00 O ATOM 195 CB LYS A 12 -5.605 -5.060 -0.332 1.00 0.00 C ATOM 196 CG LYS A 12 -4.870 -5.618 -1.534 1.00 0.00 C ATOM 197 CD LYS A 12 -4.571 -4.508 -2.515 1.00 0.00 C ATOM 198 CE LYS A 12 -4.147 -5.045 -3.871 1.00 0.00 C ATOM 199 NZ LYS A 12 -3.823 -3.953 -4.826 1.00 0.00 N ATOM 0 H LYS A 12 -6.039 -2.953 1.011 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.508 -5.409 1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.267 -5.833 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.238 -4.237 -0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.942 -6.093 -1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.474 -6.388 -2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.455 -3.881 -2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.781 -3.873 -2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.277 -5.690 -3.749 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.946 -5.661 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.539 -4.363 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.660 -3.352 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.043 -3.379 -4.446 1.00 0.00 H new ATOM 213 N LYS A 13 -3.330 -2.822 -0.156 1.00 0.00 N ATOM 214 CA LYS A 13 -2.105 -2.264 -0.673 1.00 0.00 C ATOM 215 C LYS A 13 -1.291 -1.623 0.433 1.00 0.00 C ATOM 216 O LYS A 13 -0.215 -1.137 0.191 1.00 0.00 O ATOM 217 CB LYS A 13 -2.380 -1.234 -1.754 1.00 0.00 C ATOM 218 CG LYS A 13 -3.239 -0.094 -1.257 1.00 0.00 C ATOM 219 CD LYS A 13 -2.977 1.188 -2.008 1.00 0.00 C ATOM 220 CE LYS A 13 -3.918 2.268 -1.527 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.511 3.619 -1.994 1.00 0.00 N ATOM 0 H LYS A 13 -4.135 -2.197 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.537 -3.087 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.434 -0.838 -2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.875 -1.718 -2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.290 -0.363 -1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.051 0.064 -0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.944 1.502 -1.860 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.111 1.027 -3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.926 2.052 -1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.953 2.258 -0.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.186 4.327 -1.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.559 3.838 -1.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.503 3.639 -3.034 1.00 0.00 H new ATOM 235 N ALA A 14 -1.783 -1.620 1.651 1.00 0.00 N ATOM 236 CA ALA A 14 -0.958 -1.155 2.756 1.00 0.00 C ATOM 237 C ALA A 14 0.135 -2.169 2.997 1.00 0.00 C ATOM 238 O ALA A 14 1.112 -1.919 3.688 1.00 0.00 O ATOM 239 CB ALA A 14 -1.784 -0.966 4.012 1.00 0.00 C ATOM 0 H ALA A 14 -2.723 -1.924 1.904 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.525 -0.188 2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.142 -0.618 4.821 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.565 -0.229 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.240 -1.915 4.294 1.00 0.00 H new ATOM 245 N LEU A 15 -0.086 -3.331 2.431 1.00 0.00 N ATOM 246 CA LEU A 15 0.891 -4.396 2.419 1.00 0.00 C ATOM 247 C LEU A 15 1.592 -4.422 1.068 1.00 0.00 C ATOM 248 O LEU A 15 2.766 -4.780 0.959 1.00 0.00 O ATOM 249 CB LEU A 15 0.163 -5.711 2.657 1.00 0.00 C ATOM 250 CG LEU A 15 -1.030 -5.589 3.601 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.977 -6.763 3.428 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.567 -5.484 5.045 1.00 0.00 C ATOM 0 H LEU A 15 -0.959 -3.568 1.960 1.00 0.00 H new ATOM 0 HA LEU A 15 1.638 -4.241 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.181 -6.104 1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.866 -6.437 3.066 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.569 -4.676 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.820 -6.655 4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.343 -6.787 2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.450 -7.691 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.434 -5.398 5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.001 -6.375 5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.064 -4.603 5.161 1.00 0.00 H new ATOM 264 N GLY A 16 0.855 -4.010 0.045 1.00 0.00 N ATOM 265 CA GLY A 16 1.366 -4.019 -1.306 1.00 0.00 C ATOM 266 C GLY A 16 2.221 -2.816 -1.592 1.00 0.00 C ATOM 267 O GLY A 16 3.375 -2.936 -1.993 1.00 0.00 O ATOM 0 H GLY A 16 -0.101 -3.666 0.133 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.950 -4.925 -1.467 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.533 -4.047 -2.009 1.00 0.00 H new ATOM 271 N VAL A 17 1.657 -1.651 -1.344 1.00 0.00 N ATOM 272 CA VAL A 17 2.317 -0.394 -1.638 1.00 0.00 C ATOM 273 C VAL A 17 3.385 -0.102 -0.604 1.00 0.00 C ATOM 274 O VAL A 17 4.335 0.625 -0.865 1.00 0.00 O ATOM 275 CB VAL A 17 1.307 0.770 -1.720 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.018 1.396 -0.364 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.756 1.809 -2.722 1.00 0.00 C ATOM 0 H VAL A 17 0.729 -1.549 -0.933 1.00 0.00 H new ATOM 0 HA VAL A 17 2.792 -0.488 -2.615 1.00 0.00 H new ATOM 0 HB VAL A 17 0.366 0.344 -2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.302 2.209 -0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.603 0.641 0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.943 1.787 0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.026 2.618 -2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.725 2.208 -2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.841 1.351 -3.707 1.00 0.00 H new ATOM 287 N ALA A 18 3.235 -0.696 0.565 1.00 0.00 N ATOM 288 CA ALA A 18 4.285 -0.631 1.576 1.00 0.00 C ATOM 289 C ALA A 18 5.538 -1.334 1.069 1.00 0.00 C ATOM 290 O ALA A 18 6.654 -1.036 1.485 1.00 0.00 O ATOM 291 CB ALA A 18 3.828 -1.255 2.877 1.00 0.00 C ATOM 0 H ALA A 18 2.407 -1.225 0.841 1.00 0.00 H new ATOM 0 HA ALA A 18 4.513 0.418 1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.630 -1.193 3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.953 -0.722 3.249 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.571 -2.301 2.708 1.00 0.00 H new ATOM 297 N SER A 19 5.341 -2.244 0.128 1.00 0.00 N ATOM 298 CA SER A 19 6.432 -2.974 -0.475 1.00 0.00 C ATOM 299 C SER A 19 6.867 -2.243 -1.731 1.00 0.00 C ATOM 300 O SER A 19 7.698 -2.719 -2.498 1.00 0.00 O ATOM 301 CB SER A 19 5.982 -4.389 -0.812 1.00 0.00 C ATOM 302 OG SER A 19 5.461 -5.042 0.339 1.00 0.00 O ATOM 0 H SER A 19 4.421 -2.493 -0.235 1.00 0.00 H new ATOM 0 HA SER A 19 7.271 -3.038 0.218 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.222 -4.357 -1.593 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.823 -4.958 -1.209 1.00 0.00 H new ATOM 0 HG SER A 19 4.507 -4.838 0.427 1.00 0.00 H new ATOM 308 N LYS A 20 6.281 -1.071 -1.925 1.00 0.00 N ATOM 309 CA LYS A 20 6.604 -0.222 -3.045 1.00 0.00 C ATOM 310 C LYS A 20 7.280 1.035 -2.531 1.00 0.00 C ATOM 311 O LYS A 20 7.545 1.974 -3.278 1.00 0.00 O ATOM 312 CB LYS A 20 5.340 0.137 -3.830 1.00 0.00 C ATOM 313 CG LYS A 20 5.001 -0.823 -4.968 1.00 0.00 C ATOM 314 CD LYS A 20 4.971 -2.279 -4.524 1.00 0.00 C ATOM 315 CE LYS A 20 4.515 -3.194 -5.650 1.00 0.00 C ATOM 316 NZ LYS A 20 4.537 -4.627 -5.252 1.00 0.00 N ATOM 0 H LYS A 20 5.568 -0.688 -1.305 1.00 0.00 H new ATOM 0 HA LYS A 20 7.278 -0.752 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.498 0.172 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.457 1.140 -4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.030 -0.555 -5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.734 -0.706 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.964 -2.579 -4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.301 -2.387 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.505 -2.918 -5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.159 -3.049 -6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.219 -5.214 -6.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.505 -4.899 -4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.902 -4.772 -4.441 1.00 0.00 H new ATOM 330 N VAL A 21 7.553 1.034 -1.232 1.00 0.00 N ATOM 331 CA VAL A 21 8.114 2.192 -0.564 1.00 0.00 C ATOM 332 C VAL A 21 9.271 1.776 0.336 1.00 0.00 C ATOM 333 O VAL A 21 10.280 2.463 0.430 1.00 0.00 O ATOM 334 CB VAL A 21 7.048 2.943 0.271 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.839 3.276 -0.578 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.632 2.145 1.500 1.00 0.00 C ATOM 0 H VAL A 21 7.392 0.235 -0.619 1.00 0.00 H new ATOM 0 HA VAL A 21 8.479 2.869 -1.336 1.00 0.00 H new ATOM 0 HB VAL A 21 7.499 3.873 0.616 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.103 3.803 0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.143 3.909 -1.412 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.400 2.356 -0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.883 2.704 2.061 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.212 1.189 1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.503 1.970 2.132 1.00 0.00 H new ATOM 346 N ALA A 22 9.126 0.629 0.977 1.00 0.00 N ATOM 347 CA ALA A 22 10.168 0.106 1.842 1.00 0.00 C ATOM 348 C ALA A 22 11.427 -0.244 1.044 1.00 0.00 C ATOM 349 O ALA A 22 12.522 0.177 1.415 1.00 0.00 O ATOM 350 CB ALA A 22 9.643 -1.096 2.602 1.00 0.00 C ATOM 0 H ALA A 22 8.295 0.041 0.914 1.00 0.00 H new ATOM 0 HA ALA A 22 10.450 0.877 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.427 -1.487 3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.786 -0.798 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.338 -1.868 1.896 1.00 0.00 H new ATOM 356 N PRO A 23 11.309 -0.986 -0.081 1.00 0.00 N ATOM 357 CA PRO A 23 12.472 -1.362 -0.874 1.00 0.00 C ATOM 358 C PRO A 23 13.067 -0.163 -1.588 1.00 0.00 C ATOM 359 O PRO A 23 14.252 -0.147 -1.917 1.00 0.00 O ATOM 360 CB PRO A 23 11.931 -2.372 -1.896 1.00 0.00 C ATOM 361 CG PRO A 23 10.553 -2.702 -1.440 1.00 0.00 C ATOM 362 CD PRO A 23 10.075 -1.507 -0.681 1.00 0.00 C ATOM 0 HA PRO A 23 13.268 -1.772 -0.253 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.921 -1.947 -2.900 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.556 -3.264 -1.934 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.901 -2.913 -2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.553 -3.591 -0.809 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.603 -0.774 -1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.340 -1.777 0.077 1.00 0.00 H new ATOM 370 N VAL A 24 12.242 0.851 -1.816 1.00 0.00 N ATOM 371 CA VAL A 24 12.711 2.038 -2.510 1.00 0.00 C ATOM 372 C VAL A 24 13.518 2.925 -1.564 1.00 0.00 C ATOM 373 O VAL A 24 14.574 3.416 -1.928 1.00 0.00 O ATOM 374 CB VAL A 24 11.571 2.838 -3.188 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.667 1.895 -3.955 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.774 3.677 -2.204 1.00 0.00 C ATOM 0 H VAL A 24 11.262 0.875 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 24 13.360 1.695 -3.316 1.00 0.00 H new ATOM 0 HB VAL A 24 12.033 3.541 -3.882 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.867 2.463 -4.430 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.246 1.376 -4.719 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.236 1.166 -3.269 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.990 4.215 -2.736 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.324 3.028 -1.453 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.436 4.391 -1.715 1.00 0.00 H new ATOM 386 N VAL A 25 13.047 3.084 -0.329 1.00 0.00 N ATOM 387 CA VAL A 25 13.780 3.852 0.677 1.00 0.00 C ATOM 388 C VAL A 25 15.050 3.133 1.043 1.00 0.00 C ATOM 389 O VAL A 25 16.040 3.734 1.431 1.00 0.00 O ATOM 390 CB VAL A 25 12.923 4.085 1.933 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.716 4.794 3.021 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.705 4.899 1.555 1.00 0.00 C ATOM 0 H VAL A 25 12.164 2.693 -0.001 1.00 0.00 H new ATOM 0 HA VAL A 25 14.025 4.825 0.252 1.00 0.00 H new ATOM 0 HB VAL A 25 12.613 3.119 2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.082 4.944 3.895 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.578 4.186 3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.058 5.761 2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.092 5.069 2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.021 5.857 1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.123 4.358 0.809 1.00 0.00 H new ATOM 402 N ALA A 26 15.025 1.845 0.862 1.00 0.00 N ATOM 403 CA ALA A 26 16.196 1.031 1.043 1.00 0.00 C ATOM 404 C ALA A 26 17.209 1.289 -0.070 1.00 0.00 C ATOM 405 O ALA A 26 18.326 0.781 -0.047 1.00 0.00 O ATOM 406 CB ALA A 26 15.752 -0.398 1.092 1.00 0.00 C ATOM 0 H ALA A 26 14.192 1.326 0.584 1.00 0.00 H new ATOM 0 HA ALA A 26 16.704 1.280 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.619 -1.044 1.229 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.062 -0.536 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.251 -0.656 0.159 1.00 0.00 H new ATOM 412 N ALA A 27 16.796 2.094 -1.041 1.00 0.00 N ATOM 413 CA ALA A 27 17.673 2.540 -2.109 1.00 0.00 C ATOM 414 C ALA A 27 17.949 4.034 -1.969 1.00 0.00 C ATOM 415 O ALA A 27 18.982 4.535 -2.408 1.00 0.00 O ATOM 416 CB ALA A 27 17.047 2.239 -3.463 1.00 0.00 C ATOM 0 H ALA A 27 15.844 2.454 -1.108 1.00 0.00 H new ATOM 0 HA ALA A 27 18.619 2.003 -2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.714 2.578 -4.256 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.886 1.165 -3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.092 2.758 -3.546 1.00 0.00 H new ATOM 422 N PHE A 28 17.009 4.737 -1.345 1.00 0.00 N ATOM 423 CA PHE A 28 17.129 6.172 -1.123 1.00 0.00 C ATOM 424 C PHE A 28 17.980 6.456 0.106 1.00 0.00 C ATOM 425 O PHE A 28 18.715 7.442 0.159 1.00 0.00 O ATOM 426 CB PHE A 28 15.737 6.791 -0.961 1.00 0.00 C ATOM 427 CG PHE A 28 15.011 6.986 -2.248 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.063 6.074 -2.627 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.273 8.062 -3.078 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.381 6.208 -3.800 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.588 8.211 -4.269 1.00 0.00 C ATOM 432 CZ PHE A 28 13.638 7.278 -4.632 1.00 0.00 C ATOM 0 H PHE A 28 16.147 4.330 -0.981 1.00 0.00 H new ATOM 0 HA PHE A 28 17.619 6.620 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.139 6.152 -0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.834 7.754 -0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.851 5.232 -1.984 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.018 8.790 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.638 5.475 -4.078 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.795 9.053 -4.912 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.099 7.385 -5.562 1.00 0.00 H new ATOM 442 N ALA A 29 17.873 5.574 1.084 1.00 0.00 N ATOM 443 CA ALA A 29 18.597 5.706 2.331 1.00 0.00 C ATOM 444 C ALA A 29 19.976 5.060 2.234 1.00 0.00 C ATOM 445 O ALA A 29 20.992 5.744 2.369 1.00 0.00 O ATOM 446 CB ALA A 29 17.792 5.085 3.458 1.00 0.00 C ATOM 0 H ALA A 29 17.280 4.746 1.034 1.00 0.00 H new ATOM 0 HA ALA A 29 18.742 6.766 2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.340 5.186 4.395 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.832 5.594 3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.626 4.029 3.247 1.00 0.00 H new ATOM 452 N ARG A 30 20.025 3.749 2.010 1.00 0.00 N ATOM 453 CA ARG A 30 21.312 3.074 1.912 1.00 0.00 C ATOM 454 C ARG A 30 21.488 2.389 0.555 1.00 0.00 C ATOM 455 O ARG A 30 21.626 1.155 0.503 1.00 0.00 O ATOM 456 CB ARG A 30 21.505 2.098 3.089 1.00 0.00 C ATOM 457 CG ARG A 30 20.248 1.344 3.513 1.00 0.00 C ATOM 458 CD ARG A 30 19.934 0.193 2.576 1.00 0.00 C ATOM 459 NE ARG A 30 18.741 -0.535 2.977 1.00 0.00 N ATOM 460 CZ ARG A 30 18.497 -1.800 2.630 1.00 0.00 C ATOM 461 NH1 ARG A 30 19.349 -2.450 1.845 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.399 -2.411 3.057 1.00 0.00 N ATOM 463 OXT ARG A 30 21.489 3.107 -0.466 1.00 0.00 O ATOM 0 H ARG A 30 19.209 3.147 1.896 1.00 0.00 H new ATOM 0 HA ARG A 30 22.097 3.827 1.980 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.272 1.372 2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.883 2.656 3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.378 0.962 4.526 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.403 2.032 3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.800 0.577 1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.782 -0.491 2.547 1.00 0.00 H new ATOM 0 HE ARG A 30 18.053 -0.052 3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 30 20.190 -1.982 1.507 1.00 0.00 H new ATOM 0 HH12 ARG A 30 19.162 -3.417 1.580 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.737 -1.913 3.653 1.00 0.00 H new ATOM 0 HH22 ARG A 30 17.217 -3.378 2.789 1.00 0.00 H new TER 477 ARG A 30