USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 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 Single : A 1 LYS N :NH3+ -172:sc= -0.0394 (180deg=-0.202) USER MOD Single : A 1 LYS NZ :NH3+ -172:sc= -0.0152 (180deg=-0.122) USER MOD Single : A 3 ASN : amide:sc= -0.291 K(o=-0.29,f=-3.3!) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= -0.0214 (180deg=-0.18) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 6 LYS NZ :NH3+ 139:sc= 1.24 (180deg=-0.224) USER MOD Single : A 8 LYS NZ :NH3+ -144:sc= 1.03 (180deg=-0.321) USER MOD Single : A 9 ASN : amide:sc= -4.05! K(o=-4!,f=-0.6) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0995 (180deg=-0.419) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 93:sc= 0.211 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc=-5.34e-05 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.602 11.649 -2.165 1.00 0.00 N ATOM 2 CA LYS A 1 -14.271 10.376 -2.843 1.00 0.00 C ATOM 3 C LYS A 1 -14.829 9.197 -2.051 1.00 0.00 C ATOM 4 O LYS A 1 -14.088 8.502 -1.360 1.00 0.00 O ATOM 5 CB LYS A 1 -12.750 10.227 -2.985 1.00 0.00 C ATOM 6 CG LYS A 1 -12.082 11.337 -3.784 1.00 0.00 C ATOM 7 CD LYS A 1 -12.549 11.353 -5.231 1.00 0.00 C ATOM 8 CE LYS A 1 -11.810 12.406 -6.044 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.038 13.780 -5.521 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.338 12.447 -2.777 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.623 11.684 -1.972 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.078 11.712 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.722 10.387 -3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.306 10.194 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.534 9.271 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.300 12.299 -3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.000 11.206 -3.753 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.391 10.371 -5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.620 11.550 -5.266 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.742 12.187 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.136 12.356 -7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.630 14.474 -6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.060 13.951 -5.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.584 13.877 -4.591 1.00 0.00 H new ATOM 25 N ILE A 2 -16.134 8.973 -2.149 1.00 0.00 N ATOM 26 CA ILE A 2 -16.776 7.908 -1.393 1.00 0.00 C ATOM 27 C ILE A 2 -16.621 6.565 -2.102 1.00 0.00 C ATOM 28 O ILE A 2 -16.975 6.419 -3.276 1.00 0.00 O ATOM 29 CB ILE A 2 -18.282 8.187 -1.146 1.00 0.00 C ATOM 30 CG1 ILE A 2 -18.482 9.245 -0.050 1.00 0.00 C ATOM 31 CG2 ILE A 2 -19.002 6.903 -0.768 1.00 0.00 C ATOM 32 CD1 ILE A 2 -18.078 10.647 -0.450 1.00 0.00 C ATOM 0 H ILE A 2 -16.765 9.512 -2.742 1.00 0.00 H new ATOM 0 HA ILE A 2 -16.274 7.871 -0.426 1.00 0.00 H new ATOM 0 HB ILE A 2 -18.705 8.575 -2.073 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -19.532 9.253 0.243 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -17.908 8.952 0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -20.058 7.114 -0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -18.903 6.179 -1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -18.563 6.494 0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -18.253 11.328 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -17.020 10.660 -0.713 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -18.669 10.965 -1.309 1.00 0.00 H new ATOM 44 N ASN A 3 -16.088 5.593 -1.375 1.00 0.00 N ATOM 45 CA ASN A 3 -15.896 4.246 -1.894 1.00 0.00 C ATOM 46 C ASN A 3 -15.521 3.308 -0.755 1.00 0.00 C ATOM 47 O ASN A 3 -14.558 3.556 -0.029 1.00 0.00 O ATOM 48 CB ASN A 3 -14.806 4.249 -2.968 1.00 0.00 C ATOM 49 CG ASN A 3 -14.453 2.862 -3.482 1.00 0.00 C ATOM 50 OD1 ASN A 3 -15.278 1.948 -3.475 1.00 0.00 O ATOM 51 ND2 ASN A 3 -13.222 2.699 -3.944 1.00 0.00 N ATOM 0 H ASN A 3 -15.777 5.715 -0.411 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.824 3.897 -2.346 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -15.135 4.865 -3.805 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.909 4.716 -2.562 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -12.930 1.793 -4.310 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -12.566 3.480 -3.934 1.00 0.00 H new ATOM 58 N LYS A 4 -16.276 2.230 -0.606 1.00 0.00 N ATOM 59 CA LYS A 4 -16.083 1.311 0.504 1.00 0.00 C ATOM 60 C LYS A 4 -15.139 0.199 0.109 1.00 0.00 C ATOM 61 O LYS A 4 -14.528 -0.444 0.962 1.00 0.00 O ATOM 62 CB LYS A 4 -17.415 0.717 0.971 1.00 0.00 C ATOM 63 CG LYS A 4 -18.388 1.744 1.523 1.00 0.00 C ATOM 64 CD LYS A 4 -17.790 2.506 2.694 1.00 0.00 C ATOM 65 CE LYS A 4 -18.805 3.441 3.330 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.351 4.417 2.351 1.00 0.00 N ATOM 0 H LYS A 4 -17.030 1.970 -1.242 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.649 1.875 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.884 0.200 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.218 -0.032 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.665 2.445 0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.303 1.245 1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.427 1.800 3.441 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.929 3.081 2.353 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.622 2.856 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.337 3.978 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.920 5.129 2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.567 4.886 1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.949 3.919 1.661 1.00 0.00 H new ATOM 80 N GLN A 5 -15.014 -0.032 -1.187 1.00 0.00 N ATOM 81 CA GLN A 5 -14.045 -0.992 -1.673 1.00 0.00 C ATOM 82 C GLN A 5 -12.652 -0.473 -1.362 1.00 0.00 C ATOM 83 O GLN A 5 -11.748 -1.238 -1.038 1.00 0.00 O ATOM 84 CB GLN A 5 -14.204 -1.233 -3.172 1.00 0.00 C ATOM 85 CG GLN A 5 -13.338 -2.368 -3.688 1.00 0.00 C ATOM 86 CD GLN A 5 -13.557 -2.661 -5.158 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.649 -2.461 -5.688 1.00 0.00 O ATOM 88 NE2 GLN A 5 -12.521 -3.147 -5.825 1.00 0.00 N ATOM 0 H GLN A 5 -15.565 0.427 -1.912 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.207 -1.948 -1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.249 -1.454 -3.390 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -13.953 -0.319 -3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.289 -2.120 -3.525 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.546 -3.268 -3.109 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.632 -3.298 -5.348 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.612 -3.370 -6.816 1.00 0.00 H new ATOM 97 N LYS A 6 -12.505 0.849 -1.440 1.00 0.00 N ATOM 98 CA LYS A 6 -11.260 1.533 -1.101 1.00 0.00 C ATOM 99 C LYS A 6 -10.745 1.115 0.267 1.00 0.00 C ATOM 100 O LYS A 6 -9.539 1.006 0.479 1.00 0.00 O ATOM 101 CB LYS A 6 -11.472 3.032 -1.135 1.00 0.00 C ATOM 102 CG LYS A 6 -10.444 3.802 -0.329 1.00 0.00 C ATOM 103 CD LYS A 6 -10.534 5.287 -0.594 1.00 0.00 C ATOM 104 CE LYS A 6 -11.823 5.877 -0.049 1.00 0.00 C ATOM 105 NZ LYS A 6 -11.904 7.341 -0.283 1.00 0.00 N ATOM 0 H LYS A 6 -13.250 1.477 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.511 1.250 -1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.441 3.373 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.467 3.260 -0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.595 3.611 0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.444 3.447 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.682 5.791 -0.138 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.475 5.470 -1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.675 5.386 -0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.891 5.676 1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.871 7.594 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.659 7.847 0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.238 7.610 -1.035 1.00 0.00 H new ATOM 119 N ILE A 7 -11.667 0.878 1.188 1.00 0.00 N ATOM 120 CA ILE A 7 -11.309 0.414 2.517 1.00 0.00 C ATOM 121 C ILE A 7 -10.468 -0.861 2.453 1.00 0.00 C ATOM 122 O ILE A 7 -9.479 -0.990 3.172 1.00 0.00 O ATOM 123 CB ILE A 7 -12.548 0.210 3.404 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.064 1.573 3.852 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.214 -0.652 4.611 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.176 2.115 3.003 1.00 0.00 C ATOM 0 H ILE A 7 -12.669 1.000 1.038 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.703 1.195 2.976 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.319 -0.306 2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.411 1.498 4.882 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.237 2.283 3.846 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.106 -0.782 5.223 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.859 -1.626 4.275 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.437 -0.166 5.201 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.487 3.087 3.387 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.829 2.225 1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.022 1.428 3.029 1.00 0.00 H new ATOM 138 N LYS A 8 -10.824 -1.778 1.556 1.00 0.00 N ATOM 139 CA LYS A 8 -10.039 -2.999 1.395 1.00 0.00 C ATOM 140 C LYS A 8 -8.837 -2.702 0.550 1.00 0.00 C ATOM 141 O LYS A 8 -7.809 -3.350 0.686 1.00 0.00 O ATOM 142 CB LYS A 8 -10.796 -4.138 0.715 1.00 0.00 C ATOM 143 CG LYS A 8 -12.138 -4.501 1.327 1.00 0.00 C ATOM 144 CD LYS A 8 -13.206 -3.489 0.975 1.00 0.00 C ATOM 145 CE LYS A 8 -14.598 -4.075 1.153 1.00 0.00 C ATOM 146 NZ LYS A 8 -15.666 -3.063 0.949 1.00 0.00 N ATOM 0 H LYS A 8 -11.634 -1.702 0.941 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.780 -3.323 2.403 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.955 -3.870 -0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.163 -5.025 0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.442 -5.488 0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.039 -4.563 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.097 -2.607 1.605 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.075 -3.162 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.738 -4.895 0.448 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.687 -4.497 2.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.450 -3.248 1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.282 -2.113 1.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.015 -3.119 -0.029 1.00 0.00 H new ATOM 160 N ASN A 9 -8.979 -1.736 -0.343 1.00 0.00 N ATOM 161 CA ASN A 9 -7.882 -1.362 -1.205 1.00 0.00 C ATOM 162 C ASN A 9 -6.705 -0.924 -0.364 1.00 0.00 C ATOM 163 O ASN A 9 -5.626 -1.498 -0.449 1.00 0.00 O ATOM 164 CB ASN A 9 -8.246 -0.222 -2.155 1.00 0.00 C ATOM 165 CG ASN A 9 -9.020 -0.659 -3.380 1.00 0.00 C ATOM 166 OD1 ASN A 9 -8.440 -0.948 -4.427 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.326 -0.732 -3.253 1.00 0.00 N ATOM 0 H ASN A 9 -9.837 -1.204 -0.486 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.635 -2.238 -1.804 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.836 0.516 -1.610 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.331 0.275 -2.476 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.899 -1.037 -4.040 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.767 -0.483 -2.368 1.00 0.00 H new ATOM 174 N GLY A 10 -6.935 0.087 0.467 1.00 0.00 N ATOM 175 CA GLY A 10 -5.900 0.588 1.343 1.00 0.00 C ATOM 176 C GLY A 10 -5.430 -0.464 2.315 1.00 0.00 C ATOM 177 O GLY A 10 -4.251 -0.524 2.651 1.00 0.00 O ATOM 0 H GLY A 10 -7.830 0.570 0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.056 0.935 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.276 1.450 1.894 1.00 0.00 H new ATOM 181 N ALA A 11 -6.352 -1.311 2.746 1.00 0.00 N ATOM 182 CA ALA A 11 -6.030 -2.392 3.661 1.00 0.00 C ATOM 183 C ALA A 11 -5.221 -3.477 2.953 1.00 0.00 C ATOM 184 O ALA A 11 -4.507 -4.251 3.586 1.00 0.00 O ATOM 185 CB ALA A 11 -7.306 -2.968 4.254 1.00 0.00 C ATOM 0 H ALA A 11 -7.334 -1.269 2.474 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.418 -1.995 4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.056 -3.778 4.939 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.840 -2.187 4.795 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.938 -3.352 3.453 1.00 0.00 H new ATOM 191 N LYS A 12 -5.344 -3.524 1.632 1.00 0.00 N ATOM 192 CA LYS A 12 -4.614 -4.484 0.825 1.00 0.00 C ATOM 193 C LYS A 12 -3.276 -3.906 0.376 1.00 0.00 C ATOM 194 O LYS A 12 -2.240 -4.562 0.475 1.00 0.00 O ATOM 195 CB LYS A 12 -5.482 -4.935 -0.359 1.00 0.00 C ATOM 196 CG LYS A 12 -4.723 -5.633 -1.470 1.00 0.00 C ATOM 197 CD LYS A 12 -4.199 -4.614 -2.450 1.00 0.00 C ATOM 198 CE LYS A 12 -3.565 -5.256 -3.675 1.00 0.00 C ATOM 199 NZ LYS A 12 -4.505 -6.164 -4.387 1.00 0.00 N ATOM 0 H LYS A 12 -5.949 -2.901 1.097 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.389 -5.365 1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.257 -5.606 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.987 -4.063 -0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.896 -6.208 -1.053 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.377 -6.340 -1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.016 -3.965 -2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.463 -3.982 -1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.229 -4.476 -4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.681 -5.817 -3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.140 -6.363 -5.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.595 -7.055 -3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.438 -5.710 -4.461 1.00 0.00 H new ATOM 213 N LYS A 13 -3.291 -2.668 -0.092 1.00 0.00 N ATOM 214 CA LYS A 13 -2.091 -2.037 -0.595 1.00 0.00 C ATOM 215 C LYS A 13 -1.245 -1.495 0.541 1.00 0.00 C ATOM 216 O LYS A 13 -0.181 -0.976 0.313 1.00 0.00 O ATOM 217 CB LYS A 13 -2.423 -0.898 -1.548 1.00 0.00 C ATOM 218 CG LYS A 13 -3.236 0.186 -0.878 1.00 0.00 C ATOM 219 CD LYS A 13 -2.933 1.565 -1.417 1.00 0.00 C ATOM 220 CE LYS A 13 -3.778 2.596 -0.693 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.312 3.989 -0.928 1.00 0.00 N ATOM 0 H LYS A 13 -4.125 -2.083 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.531 -2.802 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.499 -0.470 -1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.976 -1.290 -2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.297 -0.026 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.041 0.169 0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.875 1.792 -1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.137 1.600 -2.487 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.814 2.504 -1.019 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.761 2.387 0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.924 4.652 -0.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.333 4.089 -0.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.353 4.202 -1.945 1.00 0.00 H new ATOM 235 N ALA A 14 -1.698 -1.599 1.768 1.00 0.00 N ATOM 236 CA ALA A 14 -0.837 -1.225 2.878 1.00 0.00 C ATOM 237 C ALA A 14 0.255 -2.264 3.010 1.00 0.00 C ATOM 238 O ALA A 14 1.280 -2.054 3.650 1.00 0.00 O ATOM 239 CB ALA A 14 -1.628 -1.119 4.167 1.00 0.00 C ATOM 0 H ALA A 14 -2.628 -1.929 2.025 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.398 -0.247 2.683 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.960 -0.838 4.982 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.404 -0.362 4.056 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.089 -2.081 4.391 1.00 0.00 H new ATOM 245 N LEU A 15 -0.012 -3.398 2.398 1.00 0.00 N ATOM 246 CA LEU A 15 0.944 -4.478 2.286 1.00 0.00 C ATOM 247 C LEU A 15 1.549 -4.471 0.887 1.00 0.00 C ATOM 248 O LEU A 15 2.664 -4.946 0.663 1.00 0.00 O ATOM 249 CB LEU A 15 0.214 -5.789 2.536 1.00 0.00 C ATOM 250 CG LEU A 15 -0.919 -5.673 3.551 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.889 -6.837 3.417 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.365 -5.594 4.966 1.00 0.00 C ATOM 0 H LEU A 15 -0.911 -3.598 1.959 1.00 0.00 H new ATOM 0 HA LEU A 15 1.746 -4.359 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.191 -6.156 1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.930 -6.533 2.886 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.466 -4.753 3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.688 -6.732 4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.316 -6.841 2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.359 -7.774 3.589 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.189 -5.512 5.675 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.211 -6.494 5.182 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.280 -4.720 5.056 1.00 0.00 H new ATOM 264 N GLY A 16 0.793 -3.914 -0.049 1.00 0.00 N ATOM 265 CA GLY A 16 1.231 -3.834 -1.421 1.00 0.00 C ATOM 266 C GLY A 16 2.135 -2.653 -1.649 1.00 0.00 C ATOM 267 O GLY A 16 3.271 -2.796 -2.089 1.00 0.00 O ATOM 0 H GLY A 16 -0.128 -3.512 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.756 -4.751 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.363 -3.760 -2.076 1.00 0.00 H new ATOM 271 N VAL A 17 1.634 -1.485 -1.299 1.00 0.00 N ATOM 272 CA VAL A 17 2.337 -0.239 -1.547 1.00 0.00 C ATOM 273 C VAL A 17 3.479 -0.071 -0.575 1.00 0.00 C ATOM 274 O VAL A 17 4.450 0.617 -0.859 1.00 0.00 O ATOM 275 CB VAL A 17 1.387 0.974 -1.475 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.222 1.504 -0.057 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.842 2.071 -2.423 1.00 0.00 C ATOM 0 H VAL A 17 0.732 -1.371 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 17 2.740 -0.286 -2.559 1.00 0.00 H new ATOM 0 HB VAL A 17 0.403 0.628 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.544 2.357 -0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.812 0.720 0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.192 1.815 0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.158 2.917 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.846 2.394 -2.150 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.849 1.690 -3.444 1.00 0.00 H new ATOM 287 N ALA A 18 3.366 -0.721 0.567 1.00 0.00 N ATOM 288 CA ALA A 18 4.472 -0.755 1.515 1.00 0.00 C ATOM 289 C ALA A 18 5.700 -1.367 0.854 1.00 0.00 C ATOM 290 O ALA A 18 6.829 -0.951 1.096 1.00 0.00 O ATOM 291 CB ALA A 18 4.098 -1.535 2.762 1.00 0.00 C ATOM 0 H ALA A 18 2.532 -1.228 0.862 1.00 0.00 H new ATOM 0 HA ALA A 18 4.700 0.267 1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.942 -1.544 3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.241 -1.063 3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.842 -2.559 2.488 1.00 0.00 H new ATOM 297 N SER A 19 5.455 -2.305 -0.048 1.00 0.00 N ATOM 298 CA SER A 19 6.515 -2.990 -0.753 1.00 0.00 C ATOM 299 C SER A 19 6.902 -2.182 -1.973 1.00 0.00 C ATOM 300 O SER A 19 7.727 -2.595 -2.785 1.00 0.00 O ATOM 301 CB SER A 19 6.039 -4.371 -1.176 1.00 0.00 C ATOM 302 OG SER A 19 5.700 -5.166 -0.050 1.00 0.00 O ATOM 0 H SER A 19 4.517 -2.609 -0.308 1.00 0.00 H new ATOM 0 HA SER A 19 7.381 -3.099 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.173 -4.275 -1.830 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.820 -4.867 -1.752 1.00 0.00 H new ATOM 0 HG SER A 19 4.744 -5.070 0.143 1.00 0.00 H new ATOM 308 N LYS A 20 6.288 -1.018 -2.092 1.00 0.00 N ATOM 309 CA LYS A 20 6.546 -0.137 -3.195 1.00 0.00 C ATOM 310 C LYS A 20 7.214 1.122 -2.682 1.00 0.00 C ATOM 311 O LYS A 20 7.482 2.058 -3.434 1.00 0.00 O ATOM 312 CB LYS A 20 5.251 0.205 -3.936 1.00 0.00 C ATOM 313 CG LYS A 20 4.902 -0.756 -5.069 1.00 0.00 C ATOM 314 CD LYS A 20 4.839 -2.203 -4.604 1.00 0.00 C ATOM 315 CE LYS A 20 4.458 -3.143 -5.736 1.00 0.00 C ATOM 316 NZ LYS A 20 3.078 -2.894 -6.234 1.00 0.00 N ATOM 0 H LYS A 20 5.601 -0.667 -1.425 1.00 0.00 H new ATOM 0 HA LYS A 20 7.209 -0.637 -3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.429 0.218 -3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.335 1.213 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.941 -0.473 -5.498 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.645 -0.664 -5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.807 -2.497 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.113 -2.294 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.165 -3.025 -6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.538 -4.174 -5.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.793 -3.667 -6.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.422 -2.847 -5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.054 -1.993 -6.753 1.00 0.00 H new ATOM 330 N VAL A 21 7.484 1.129 -1.380 1.00 0.00 N ATOM 331 CA VAL A 21 8.048 2.292 -0.724 1.00 0.00 C ATOM 332 C VAL A 21 9.189 1.879 0.196 1.00 0.00 C ATOM 333 O VAL A 21 10.211 2.551 0.280 1.00 0.00 O ATOM 334 CB VAL A 21 6.979 3.067 0.091 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.743 3.330 -0.742 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.596 2.329 1.368 1.00 0.00 C ATOM 0 H VAL A 21 7.318 0.336 -0.761 1.00 0.00 H new ATOM 0 HA VAL A 21 8.427 2.953 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 21 7.425 4.021 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.011 3.874 -0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.013 3.923 -1.616 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.314 2.382 -1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.845 2.905 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.189 1.350 1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.479 2.204 1.995 1.00 0.00 H new ATOM 346 N ALA A 22 9.022 0.752 0.863 1.00 0.00 N ATOM 347 CA ALA A 22 10.023 0.270 1.794 1.00 0.00 C ATOM 348 C ALA A 22 11.302 -0.149 1.070 1.00 0.00 C ATOM 349 O ALA A 22 12.385 0.307 1.437 1.00 0.00 O ATOM 350 CB ALA A 22 9.457 -0.872 2.613 1.00 0.00 C ATOM 0 H ALA A 22 8.201 0.153 0.777 1.00 0.00 H new ATOM 0 HA ALA A 22 10.289 1.084 2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.214 -1.230 3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.586 -0.524 3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.162 -1.685 1.949 1.00 0.00 H new ATOM 356 N PRO A 23 11.217 -0.981 0.007 1.00 0.00 N ATOM 357 CA PRO A 23 12.404 -1.447 -0.695 1.00 0.00 C ATOM 358 C PRO A 23 13.045 -0.325 -1.492 1.00 0.00 C ATOM 359 O PRO A 23 14.237 -0.367 -1.800 1.00 0.00 O ATOM 360 CB PRO A 23 11.890 -2.544 -1.638 1.00 0.00 C ATOM 361 CG PRO A 23 10.475 -2.789 -1.237 1.00 0.00 C ATOM 362 CD PRO A 23 9.998 -1.518 -0.610 1.00 0.00 C ATOM 0 HA PRO A 23 13.167 -1.808 -0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.953 -2.227 -2.679 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.486 -3.452 -1.545 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.864 -3.051 -2.101 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.407 -3.620 -0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.584 -0.833 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.217 -1.700 0.129 1.00 0.00 H new ATOM 370 N VAL A 24 12.246 0.688 -1.814 1.00 0.00 N ATOM 371 CA VAL A 24 12.748 1.813 -2.584 1.00 0.00 C ATOM 372 C VAL A 24 13.542 2.756 -1.685 1.00 0.00 C ATOM 373 O VAL A 24 14.636 3.173 -2.036 1.00 0.00 O ATOM 374 CB VAL A 24 11.633 2.576 -3.347 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.693 1.586 -3.998 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.864 3.546 -2.463 1.00 0.00 C ATOM 0 H VAL A 24 11.261 0.750 -1.556 1.00 0.00 H new ATOM 0 HA VAL A 24 13.410 1.405 -3.348 1.00 0.00 H new ATOM 0 HB VAL A 24 12.119 3.181 -4.112 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.911 2.125 -4.533 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.249 0.963 -4.699 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.241 0.956 -3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.099 4.049 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.391 2.999 -1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.550 4.287 -2.053 1.00 0.00 H new ATOM 386 N VAL A 25 13.015 3.041 -0.496 1.00 0.00 N ATOM 387 CA VAL A 25 13.705 3.893 0.469 1.00 0.00 C ATOM 388 C VAL A 25 14.926 3.191 0.997 1.00 0.00 C ATOM 389 O VAL A 25 15.897 3.808 1.415 1.00 0.00 O ATOM 390 CB VAL A 25 12.777 4.281 1.630 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.522 5.086 2.685 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.617 5.081 1.085 1.00 0.00 C ATOM 0 H VAL A 25 12.110 2.693 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 25 14.008 4.807 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 25 12.410 3.372 2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.839 5.346 3.494 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.345 4.492 3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.916 5.998 2.236 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.952 5.361 1.902 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.993 5.981 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.068 4.479 0.361 1.00 0.00 H new ATOM 402 N ALA A 26 14.885 1.893 0.928 1.00 0.00 N ATOM 403 CA ALA A 26 16.021 1.085 1.272 1.00 0.00 C ATOM 404 C ALA A 26 17.103 1.209 0.209 1.00 0.00 C ATOM 405 O ALA A 26 18.201 0.684 0.356 1.00 0.00 O ATOM 406 CB ALA A 26 15.551 -0.329 1.445 1.00 0.00 C ATOM 0 H ALA A 26 14.065 1.364 0.632 1.00 0.00 H new ATOM 0 HA ALA A 26 16.468 1.424 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.397 -0.964 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.806 -0.370 2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.108 -0.682 0.514 1.00 0.00 H new ATOM 412 N ALA A 27 16.775 1.922 -0.862 1.00 0.00 N ATOM 413 CA ALA A 27 17.735 2.234 -1.906 1.00 0.00 C ATOM 414 C ALA A 27 18.006 3.735 -1.944 1.00 0.00 C ATOM 415 O ALA A 27 19.009 4.186 -2.497 1.00 0.00 O ATOM 416 CB ALA A 27 17.222 1.748 -3.255 1.00 0.00 C ATOM 0 H ALA A 27 15.841 2.297 -1.028 1.00 0.00 H new ATOM 0 HA ALA A 27 18.671 1.721 -1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.951 1.988 -4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.072 0.669 -3.220 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.276 2.239 -3.483 1.00 0.00 H new ATOM 422 N PHE A 28 17.093 4.504 -1.359 1.00 0.00 N ATOM 423 CA PHE A 28 17.241 5.949 -1.272 1.00 0.00 C ATOM 424 C PHE A 28 18.022 6.333 -0.024 1.00 0.00 C ATOM 425 O PHE A 28 18.907 7.189 -0.063 1.00 0.00 O ATOM 426 CB PHE A 28 15.865 6.620 -1.257 1.00 0.00 C ATOM 427 CG PHE A 28 15.238 6.740 -2.601 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.363 5.774 -3.013 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.517 7.800 -3.444 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.765 5.837 -4.235 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.919 7.878 -4.687 1.00 0.00 C ATOM 432 CZ PHE A 28 14.037 6.890 -5.085 1.00 0.00 C ATOM 0 H PHE A 28 16.237 4.145 -0.936 1.00 0.00 H new ATOM 0 HA PHE A 28 17.794 6.292 -2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.201 6.050 -0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.961 7.615 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.142 4.945 -2.357 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.205 8.570 -3.129 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.077 5.062 -4.539 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.139 8.706 -5.344 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.564 6.942 -6.055 1.00 0.00 H new ATOM 442 N ALA A 29 17.690 5.679 1.076 1.00 0.00 N ATOM 443 CA ALA A 29 18.303 5.955 2.360 1.00 0.00 C ATOM 444 C ALA A 29 19.649 5.256 2.487 1.00 0.00 C ATOM 445 O ALA A 29 20.664 5.904 2.743 1.00 0.00 O ATOM 446 CB ALA A 29 17.366 5.522 3.475 1.00 0.00 C ATOM 0 H ALA A 29 16.986 4.941 1.102 1.00 0.00 H new ATOM 0 HA ALA A 29 18.481 7.027 2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.828 5.730 4.440 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.428 6.071 3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.169 4.453 3.390 1.00 0.00 H new ATOM 452 N ARG A 30 19.675 3.940 2.303 1.00 0.00 N ATOM 453 CA ARG A 30 20.920 3.206 2.439 1.00 0.00 C ATOM 454 C ARG A 30 21.173 2.330 1.216 1.00 0.00 C ATOM 455 O ARG A 30 21.430 2.896 0.133 1.00 0.00 O ATOM 456 CB ARG A 30 20.934 2.376 3.734 1.00 0.00 C ATOM 457 CG ARG A 30 19.802 1.366 3.870 1.00 0.00 C ATOM 458 CD ARG A 30 18.506 2.005 4.335 1.00 0.00 C ATOM 459 NE ARG A 30 17.417 1.042 4.335 1.00 0.00 N ATOM 460 CZ ARG A 30 16.296 1.171 5.043 1.00 0.00 C ATOM 461 NH1 ARG A 30 16.093 2.254 5.783 1.00 0.00 N ATOM 462 NH2 ARG A 30 15.373 0.217 5.009 1.00 0.00 N ATOM 463 OXT ARG A 30 21.142 1.092 1.335 1.00 0.00 O ATOM 0 H ARG A 30 18.862 3.372 2.064 1.00 0.00 H new ATOM 0 HA ARG A 30 21.732 3.930 2.503 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.883 1.844 3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 30 20.895 3.058 4.584 1.00 0.00 H new ATOM 0 HG2 ARG A 30 19.638 0.877 2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.095 0.590 4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 30 18.637 2.411 5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.255 2.842 3.683 1.00 0.00 H new ATOM 0 HE ARG A 30 17.518 0.210 3.753 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.797 2.992 5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.233 2.349 6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.522 -0.616 4.440 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.515 0.318 5.552 1.00 0.00 H new TER 477 ARG A 30