USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=4 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+ 178:sc= 0 (180deg=-0.00341) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.173 K(o=-0.17,f=-3.1!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0788 X(o=-0.079,f=-0.15) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0383 (180deg=-0.252) USER MOD Single : A 8 LYS NZ :NH3+ -138:sc= 1.09 (180deg=-0.233) USER MOD Single : A 9 ASN : amide:sc= -3.42! K(o=-3.4!,f=-0.44) 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 78:sc= 0.564 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.571 7.971 -4.109 1.00 0.00 N ATOM 2 CA LYS A 1 -20.143 8.178 -3.781 1.00 0.00 C ATOM 3 C LYS A 1 -19.684 7.153 -2.742 1.00 0.00 C ATOM 4 O LYS A 1 -19.035 7.496 -1.753 1.00 0.00 O ATOM 5 CB LYS A 1 -19.929 9.598 -3.245 1.00 0.00 C ATOM 6 CG LYS A 1 -18.466 10.018 -3.174 1.00 0.00 C ATOM 7 CD LYS A 1 -18.270 11.239 -2.289 1.00 0.00 C ATOM 8 CE LYS A 1 -18.643 10.945 -0.842 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.328 12.082 0.058 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.879 8.694 -4.790 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.698 7.027 -4.526 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.141 8.047 -3.242 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.553 8.047 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.468 10.301 -3.881 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.366 9.669 -2.249 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.869 9.191 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.101 10.235 -4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.230 11.563 -2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.879 12.062 -2.663 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -19.708 10.719 -0.781 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.109 10.057 -0.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.598 11.839 1.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.308 12.282 0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.857 12.924 -0.248 1.00 0.00 H new ATOM 25 N ILE A 2 -20.026 5.893 -2.963 1.00 0.00 N ATOM 26 CA ILE A 2 -19.672 4.837 -2.036 1.00 0.00 C ATOM 27 C ILE A 2 -18.995 3.689 -2.771 1.00 0.00 C ATOM 28 O ILE A 2 -19.460 3.257 -3.827 1.00 0.00 O ATOM 29 CB ILE A 2 -20.916 4.286 -1.301 1.00 0.00 C ATOM 30 CG1 ILE A 2 -21.553 5.364 -0.414 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.539 3.066 -0.482 1.00 0.00 C ATOM 32 CD1 ILE A 2 -20.651 5.860 0.695 1.00 0.00 C ATOM 0 H ILE A 2 -20.550 5.579 -3.780 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.989 5.269 -1.304 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.655 3.991 -2.046 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -21.843 6.209 -1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.467 4.965 0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.422 2.686 0.032 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -20.142 2.294 -1.141 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -19.782 3.341 0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -21.173 6.619 1.277 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -20.381 5.027 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -19.748 6.291 0.264 1.00 0.00 H new ATOM 44 N ASN A 3 -17.892 3.213 -2.220 1.00 0.00 N ATOM 45 CA ASN A 3 -17.221 2.038 -2.747 1.00 0.00 C ATOM 46 C ASN A 3 -16.592 1.256 -1.612 1.00 0.00 C ATOM 47 O ASN A 3 -15.643 1.709 -0.975 1.00 0.00 O ATOM 48 CB ASN A 3 -16.167 2.429 -3.775 1.00 0.00 C ATOM 49 CG ASN A 3 -15.433 1.231 -4.354 1.00 0.00 C ATOM 50 OD1 ASN A 3 -15.975 0.129 -4.429 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.194 1.438 -4.768 1.00 0.00 N ATOM 0 H ASN A 3 -17.440 3.625 -1.403 1.00 0.00 H new ATOM 0 HA ASN A 3 -17.958 1.410 -3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.644 2.983 -4.584 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.445 3.101 -3.311 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.654 0.669 -5.166 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.778 2.366 -4.689 1.00 0.00 H new ATOM 58 N LYS A 4 -17.121 0.075 -1.375 1.00 0.00 N ATOM 59 CA LYS A 4 -16.701 -0.735 -0.246 1.00 0.00 C ATOM 60 C LYS A 4 -15.496 -1.568 -0.620 1.00 0.00 C ATOM 61 O LYS A 4 -14.731 -1.996 0.242 1.00 0.00 O ATOM 62 CB LYS A 4 -17.845 -1.630 0.235 1.00 0.00 C ATOM 63 CG LYS A 4 -19.011 -0.861 0.839 1.00 0.00 C ATOM 64 CD LYS A 4 -18.569 -0.044 2.044 1.00 0.00 C ATOM 65 CE LYS A 4 -19.738 0.663 2.708 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.295 1.496 3.856 1.00 0.00 N ATOM 0 H LYS A 4 -17.847 -0.350 -1.952 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.425 -0.070 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.208 -2.223 -0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.460 -2.330 0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.442 -0.200 0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.794 -1.558 1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -18.082 -0.698 2.767 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.829 0.693 1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.246 1.292 1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -20.462 -0.075 3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.119 1.963 4.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.832 0.892 4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -18.623 2.217 3.523 1.00 0.00 H new ATOM 80 N GLN A 5 -15.329 -1.793 -1.912 1.00 0.00 N ATOM 81 CA GLN A 5 -14.152 -2.473 -2.417 1.00 0.00 C ATOM 82 C GLN A 5 -12.911 -1.666 -2.055 1.00 0.00 C ATOM 83 O GLN A 5 -11.874 -2.225 -1.698 1.00 0.00 O ATOM 84 CB GLN A 5 -14.251 -2.636 -3.929 1.00 0.00 C ATOM 85 CG GLN A 5 -13.110 -3.429 -4.539 1.00 0.00 C ATOM 86 CD GLN A 5 -13.008 -4.835 -3.983 1.00 0.00 C ATOM 87 OE1 GLN A 5 -13.625 -5.766 -4.501 1.00 0.00 O ATOM 88 NE2 GLN A 5 -12.214 -5.007 -2.938 1.00 0.00 N ATOM 0 H GLN A 5 -15.996 -1.513 -2.631 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.083 -3.463 -1.966 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.193 -3.129 -4.170 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.281 -1.649 -4.390 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.246 -3.480 -5.619 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.172 -2.904 -4.360 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.719 -4.210 -2.537 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.097 -5.936 -2.534 1.00 0.00 H new ATOM 97 N LYS A 6 -13.045 -0.346 -2.140 1.00 0.00 N ATOM 98 CA LYS A 6 -11.984 0.587 -1.775 1.00 0.00 C ATOM 99 C LYS A 6 -11.456 0.320 -0.369 1.00 0.00 C ATOM 100 O LYS A 6 -10.255 0.428 -0.120 1.00 0.00 O ATOM 101 CB LYS A 6 -12.504 2.007 -1.873 1.00 0.00 C ATOM 102 CG LYS A 6 -11.680 2.997 -1.081 1.00 0.00 C ATOM 103 CD LYS A 6 -12.080 4.419 -1.391 1.00 0.00 C ATOM 104 CE LYS A 6 -11.155 5.416 -0.711 1.00 0.00 C ATOM 105 NZ LYS A 6 -9.770 5.358 -1.257 1.00 0.00 N ATOM 0 H LYS A 6 -13.898 0.109 -2.466 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.156 0.447 -2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.518 2.311 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.534 2.035 -1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.805 2.806 -0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.623 2.857 -1.308 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.059 4.578 -2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.106 4.590 -1.064 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.552 6.423 -0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.131 5.215 0.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.244 6.204 -0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.290 4.508 -0.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.808 5.321 -2.296 1.00 0.00 H new ATOM 119 N ILE A 7 -12.350 -0.043 0.539 1.00 0.00 N ATOM 120 CA ILE A 7 -11.957 -0.348 1.906 1.00 0.00 C ATOM 121 C ILE A 7 -10.923 -1.472 1.949 1.00 0.00 C ATOM 122 O ILE A 7 -9.996 -1.438 2.757 1.00 0.00 O ATOM 123 CB ILE A 7 -13.165 -0.678 2.802 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.943 0.603 3.082 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.714 -1.309 4.109 1.00 0.00 C ATOM 126 CD1 ILE A 7 -15.111 0.815 2.169 1.00 0.00 C ATOM 0 H ILE A 7 -13.349 -0.133 0.354 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.496 0.554 2.308 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.804 -1.394 2.285 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -14.299 0.583 4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -13.267 1.454 2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.585 -1.533 4.725 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -12.171 -2.231 3.900 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -12.062 -0.617 4.641 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -15.613 1.746 2.431 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.762 0.869 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.809 -0.015 2.273 1.00 0.00 H new ATOM 138 N LYS A 8 -11.037 -2.446 1.049 1.00 0.00 N ATOM 139 CA LYS A 8 -10.037 -3.509 0.990 1.00 0.00 C ATOM 140 C LYS A 8 -8.854 -3.044 0.186 1.00 0.00 C ATOM 141 O LYS A 8 -7.763 -3.566 0.337 1.00 0.00 O ATOM 142 CB LYS A 8 -10.543 -4.803 0.353 1.00 0.00 C ATOM 143 CG LYS A 8 -11.789 -5.396 0.979 1.00 0.00 C ATOM 144 CD LYS A 8 -13.023 -4.619 0.583 1.00 0.00 C ATOM 145 CE LYS A 8 -14.281 -5.452 0.779 1.00 0.00 C ATOM 146 NZ LYS A 8 -15.521 -4.649 0.635 1.00 0.00 N ATOM 0 H LYS A 8 -11.791 -2.522 0.367 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.776 -3.725 2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.742 -4.614 -0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.746 -5.545 0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.896 -6.435 0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.689 -5.396 2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.090 -3.708 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.945 -4.313 -0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.292 -6.265 0.053 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.260 -5.909 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.199 -4.922 1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.293 -3.639 0.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.940 -4.823 -0.301 1.00 0.00 H new ATOM 160 N ASN A 9 -9.076 -2.071 -0.680 1.00 0.00 N ATOM 161 CA ASN A 9 -8.006 -1.585 -1.525 1.00 0.00 C ATOM 162 C ASN A 9 -6.888 -1.026 -0.665 1.00 0.00 C ATOM 163 O ASN A 9 -5.761 -1.517 -0.696 1.00 0.00 O ATOM 164 CB ASN A 9 -8.482 -0.496 -2.489 1.00 0.00 C ATOM 165 CG ASN A 9 -9.054 -1.027 -3.787 1.00 0.00 C ATOM 166 OD1 ASN A 9 -8.348 -1.139 -4.790 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.323 -1.388 -3.769 1.00 0.00 N ATOM 0 H ASN A 9 -9.975 -1.609 -0.814 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.650 -2.429 -2.116 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.240 0.109 -1.991 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.645 0.164 -2.716 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.755 -1.777 -4.607 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.872 -1.278 -2.917 1.00 0.00 H new ATOM 174 N GLY A 10 -7.225 -0.012 0.127 1.00 0.00 N ATOM 175 CA GLY A 10 -6.252 0.611 1.003 1.00 0.00 C ATOM 176 C GLY A 10 -5.761 -0.332 2.077 1.00 0.00 C ATOM 177 O GLY A 10 -4.645 -0.191 2.574 1.00 0.00 O ATOM 0 H GLY A 10 -8.161 0.390 0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.404 0.958 0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.697 1.490 1.470 1.00 0.00 H new ATOM 181 N ALA A 11 -6.591 -1.303 2.425 1.00 0.00 N ATOM 182 CA ALA A 11 -6.237 -2.293 3.428 1.00 0.00 C ATOM 183 C ALA A 11 -5.284 -3.337 2.849 1.00 0.00 C ATOM 184 O ALA A 11 -4.460 -3.912 3.560 1.00 0.00 O ATOM 185 CB ALA A 11 -7.497 -2.951 3.970 1.00 0.00 C ATOM 0 H ALA A 11 -7.521 -1.426 2.024 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.722 -1.793 4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.226 -3.692 4.722 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.137 -2.194 4.422 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.032 -3.439 3.155 1.00 0.00 H new ATOM 191 N LYS A 12 -5.401 -3.570 1.548 1.00 0.00 N ATOM 192 CA LYS A 12 -4.567 -4.540 0.854 1.00 0.00 C ATOM 193 C LYS A 12 -3.248 -3.913 0.429 1.00 0.00 C ATOM 194 O LYS A 12 -2.183 -4.518 0.569 1.00 0.00 O ATOM 195 CB LYS A 12 -5.345 -5.131 -0.335 1.00 0.00 C ATOM 196 CG LYS A 12 -4.495 -5.669 -1.474 1.00 0.00 C ATOM 197 CD LYS A 12 -4.123 -4.550 -2.421 1.00 0.00 C ATOM 198 CE LYS A 12 -3.593 -5.067 -3.749 1.00 0.00 C ATOM 199 NZ LYS A 12 -3.308 -3.960 -4.702 1.00 0.00 N ATOM 0 H LYS A 12 -6.074 -3.094 0.947 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.318 -5.357 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.979 -5.937 0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.007 -4.361 -0.732 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.593 -6.134 -1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.042 -6.443 -2.012 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.997 -3.924 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.369 -3.917 -1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.683 -5.642 -3.578 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.321 -5.747 -4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.949 -4.354 -5.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.182 -3.427 -4.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.594 -3.324 -4.292 1.00 0.00 H new ATOM 213 N LYS A 13 -3.312 -2.688 -0.067 1.00 0.00 N ATOM 214 CA LYS A 13 -2.133 -2.006 -0.548 1.00 0.00 C ATOM 215 C LYS A 13 -1.354 -1.410 0.605 1.00 0.00 C ATOM 216 O LYS A 13 -0.258 -0.949 0.425 1.00 0.00 O ATOM 217 CB LYS A 13 -2.504 -0.901 -1.516 1.00 0.00 C ATOM 218 CG LYS A 13 -3.311 0.189 -0.842 1.00 0.00 C ATOM 219 CD LYS A 13 -2.640 1.544 -0.905 1.00 0.00 C ATOM 220 CE LYS A 13 -3.413 2.547 -0.071 1.00 0.00 C ATOM 221 NZ LYS A 13 -2.662 3.812 0.127 1.00 0.00 N ATOM 0 H LYS A 13 -4.174 -2.148 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.515 -2.742 -1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.597 -0.471 -1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.078 -1.320 -2.343 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.291 0.253 -1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.476 -0.081 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.616 1.469 -0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.586 1.884 -1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.364 2.764 -0.557 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.644 2.108 0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.230 4.466 0.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.766 3.611 0.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.464 4.246 -0.797 1.00 0.00 H new ATOM 235 N ALA A 14 -1.908 -1.402 1.792 1.00 0.00 N ATOM 236 CA ALA A 14 -1.129 -0.957 2.940 1.00 0.00 C ATOM 237 C ALA A 14 -0.022 -1.961 3.197 1.00 0.00 C ATOM 238 O ALA A 14 0.983 -1.672 3.847 1.00 0.00 O ATOM 239 CB ALA A 14 -2.007 -0.800 4.167 1.00 0.00 C ATOM 0 H ALA A 14 -2.866 -1.688 1.995 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.696 0.020 2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.400 -0.467 5.009 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.784 -0.063 3.966 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.469 -1.757 4.409 1.00 0.00 H new ATOM 245 N LEU A 15 -0.244 -3.150 2.679 1.00 0.00 N ATOM 246 CA LEU A 15 0.744 -4.205 2.675 1.00 0.00 C ATOM 247 C LEU A 15 1.444 -4.226 1.323 1.00 0.00 C ATOM 248 O LEU A 15 2.632 -4.536 1.214 1.00 0.00 O ATOM 249 CB LEU A 15 0.030 -5.527 2.911 1.00 0.00 C ATOM 250 CG LEU A 15 -1.154 -5.424 3.865 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.061 -6.634 3.726 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.674 -5.277 5.302 1.00 0.00 C ATOM 0 H LEU A 15 -1.128 -3.414 2.243 1.00 0.00 H new ATOM 0 HA LEU A 15 1.486 -4.041 3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.319 -5.917 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.743 -6.249 3.309 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.727 -4.535 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.900 -6.541 4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.436 -6.692 2.704 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.499 -7.539 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.534 -5.205 5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.075 -6.145 5.576 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.069 -4.375 5.393 1.00 0.00 H new ATOM 264 N GLY A 16 0.681 -3.858 0.299 1.00 0.00 N ATOM 265 CA GLY A 16 1.171 -3.868 -1.058 1.00 0.00 C ATOM 266 C GLY A 16 2.114 -2.728 -1.319 1.00 0.00 C ATOM 267 O GLY A 16 3.259 -2.925 -1.715 1.00 0.00 O ATOM 0 H GLY A 16 -0.286 -3.548 0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.679 -4.812 -1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.330 -3.809 -1.749 1.00 0.00 H new ATOM 271 N VAL A 17 1.630 -1.533 -1.050 1.00 0.00 N ATOM 272 CA VAL A 17 2.364 -0.309 -1.319 1.00 0.00 C ATOM 273 C VAL A 17 3.521 -0.162 -0.359 1.00 0.00 C ATOM 274 O VAL A 17 4.522 0.469 -0.666 1.00 0.00 O ATOM 275 CB VAL A 17 1.445 0.925 -1.239 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.316 1.467 0.178 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.901 1.998 -2.200 1.00 0.00 C ATOM 0 H VAL A 17 0.710 -1.380 -0.636 1.00 0.00 H new ATOM 0 HA VAL A 17 2.755 -0.374 -2.334 1.00 0.00 H new ATOM 0 HB VAL A 17 0.448 0.600 -1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.658 2.336 0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.898 0.696 0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.299 1.758 0.547 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.237 2.859 -2.126 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.918 2.301 -1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.878 1.609 -3.218 1.00 0.00 H new ATOM 287 N ALA A 18 3.380 -0.772 0.799 1.00 0.00 N ATOM 288 CA ALA A 18 4.469 -0.825 1.763 1.00 0.00 C ATOM 289 C ALA A 18 5.667 -1.557 1.165 1.00 0.00 C ATOM 290 O ALA A 18 6.810 -1.335 1.553 1.00 0.00 O ATOM 291 CB ALA A 18 4.018 -1.500 3.046 1.00 0.00 C ATOM 0 H ALA A 18 2.524 -1.239 1.099 1.00 0.00 H new ATOM 0 HA ALA A 18 4.768 0.195 2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.847 -1.529 3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.190 -0.939 3.481 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.692 -2.517 2.827 1.00 0.00 H new ATOM 297 N SER A 19 5.394 -2.395 0.177 1.00 0.00 N ATOM 298 CA SER A 19 6.431 -3.138 -0.508 1.00 0.00 C ATOM 299 C SER A 19 6.852 -2.369 -1.748 1.00 0.00 C ATOM 300 O SER A 19 7.691 -2.815 -2.527 1.00 0.00 O ATOM 301 CB SER A 19 5.901 -4.511 -0.900 1.00 0.00 C ATOM 302 OG SER A 19 5.307 -5.164 0.214 1.00 0.00 O ATOM 0 H SER A 19 4.452 -2.576 -0.168 1.00 0.00 H new ATOM 0 HA SER A 19 7.291 -3.267 0.149 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.167 -4.407 -1.699 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.715 -5.121 -1.292 1.00 0.00 H new ATOM 0 HG SER A 19 4.413 -4.794 0.371 1.00 0.00 H new ATOM 308 N LYS A 20 6.251 -1.199 -1.917 1.00 0.00 N ATOM 309 CA LYS A 20 6.528 -0.341 -3.047 1.00 0.00 C ATOM 310 C LYS A 20 7.230 0.915 -2.564 1.00 0.00 C ATOM 311 O LYS A 20 7.440 1.866 -3.318 1.00 0.00 O ATOM 312 CB LYS A 20 5.235 0.028 -3.777 1.00 0.00 C ATOM 313 CG LYS A 20 4.804 -0.962 -4.857 1.00 0.00 C ATOM 314 CD LYS A 20 4.607 -2.370 -4.319 1.00 0.00 C ATOM 315 CE LYS A 20 4.020 -3.288 -5.376 1.00 0.00 C ATOM 316 NZ LYS A 20 3.836 -4.675 -4.873 1.00 0.00 N ATOM 0 H LYS A 20 5.558 -0.823 -1.270 1.00 0.00 H new ATOM 0 HA LYS A 20 7.172 -0.874 -3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.433 0.116 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.359 1.010 -4.233 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.874 -0.617 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.555 -0.981 -5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.563 -2.768 -3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.947 -2.341 -3.452 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.060 -2.892 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.675 -3.303 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.433 -5.267 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.756 -5.064 -4.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.190 -4.666 -4.058 1.00 0.00 H new ATOM 330 N VAL A 21 7.586 0.896 -1.286 1.00 0.00 N ATOM 331 CA VAL A 21 8.173 2.045 -0.622 1.00 0.00 C ATOM 332 C VAL A 21 9.364 1.609 0.224 1.00 0.00 C ATOM 333 O VAL A 21 10.377 2.289 0.291 1.00 0.00 O ATOM 334 CB VAL A 21 7.145 2.777 0.277 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.892 3.121 -0.503 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.792 1.952 1.509 1.00 0.00 C ATOM 0 H VAL A 21 7.474 0.081 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 21 8.501 2.738 -1.397 1.00 0.00 H new ATOM 0 HB VAL A 21 7.610 3.703 0.614 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.186 3.634 0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.151 3.771 -1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.437 2.206 -0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.069 2.496 2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.362 1.000 1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.693 1.769 2.095 1.00 0.00 H new ATOM 346 N ALA A 22 9.242 0.448 0.846 1.00 0.00 N ATOM 347 CA ALA A 22 10.304 -0.080 1.680 1.00 0.00 C ATOM 348 C ALA A 22 11.576 -0.351 0.872 1.00 0.00 C ATOM 349 O ALA A 22 12.660 0.058 1.288 1.00 0.00 O ATOM 350 CB ALA A 22 9.818 -1.330 2.384 1.00 0.00 C ATOM 0 H ALA A 22 8.415 -0.147 0.788 1.00 0.00 H new ATOM 0 HA ALA A 22 10.565 0.668 2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.616 -1.728 3.011 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.956 -1.086 3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.532 -2.077 1.643 1.00 0.00 H new ATOM 356 N PRO A 23 11.485 -1.006 -0.308 1.00 0.00 N ATOM 357 CA PRO A 23 12.662 -1.291 -1.116 1.00 0.00 C ATOM 358 C PRO A 23 13.179 -0.036 -1.804 1.00 0.00 C ATOM 359 O PRO A 23 14.347 0.042 -2.183 1.00 0.00 O ATOM 360 CB PRO A 23 12.177 -2.311 -2.157 1.00 0.00 C ATOM 361 CG PRO A 23 10.784 -2.663 -1.763 1.00 0.00 C ATOM 362 CD PRO A 23 10.273 -1.512 -0.957 1.00 0.00 C ATOM 0 HA PRO A 23 13.488 -1.666 -0.511 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.204 -1.888 -3.161 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.816 -3.194 -2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.161 -2.829 -2.642 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.766 -3.584 -1.181 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.805 -0.755 -1.585 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.526 -1.828 -0.229 1.00 0.00 H new ATOM 370 N VAL A 24 12.308 0.958 -1.951 1.00 0.00 N ATOM 371 CA VAL A 24 12.700 2.195 -2.612 1.00 0.00 C ATOM 372 C VAL A 24 13.454 3.098 -1.641 1.00 0.00 C ATOM 373 O VAL A 24 14.455 3.698 -2.000 1.00 0.00 O ATOM 374 CB VAL A 24 11.512 2.951 -3.258 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.644 1.985 -4.036 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.690 3.734 -2.249 1.00 0.00 C ATOM 0 H VAL A 24 11.341 0.932 -1.627 1.00 0.00 H new ATOM 0 HA VAL A 24 13.360 1.914 -3.433 1.00 0.00 H new ATOM 0 HB VAL A 24 11.932 3.688 -3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.812 2.526 -4.486 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.237 1.513 -4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.258 1.220 -3.363 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.873 4.242 -2.761 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.282 3.051 -1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.324 4.472 -1.757 1.00 0.00 H new ATOM 386 N VAL A 25 12.997 3.151 -0.395 1.00 0.00 N ATOM 387 CA VAL A 25 13.690 3.902 0.651 1.00 0.00 C ATOM 388 C VAL A 25 14.975 3.221 0.998 1.00 0.00 C ATOM 389 O VAL A 25 15.911 3.832 1.471 1.00 0.00 O ATOM 390 CB VAL A 25 12.814 4.040 1.902 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.543 4.776 3.016 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.548 4.769 1.521 1.00 0.00 C ATOM 0 H VAL A 25 12.147 2.682 -0.082 1.00 0.00 H new ATOM 0 HA VAL A 25 13.901 4.902 0.273 1.00 0.00 H new ATOM 0 HB VAL A 25 12.574 3.047 2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.892 4.855 3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.445 4.226 3.286 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.816 5.775 2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.912 4.877 2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.799 5.756 1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.018 4.202 0.756 1.00 0.00 H new ATOM 402 N ALA A 26 15.025 1.957 0.719 1.00 0.00 N ATOM 403 CA ALA A 26 16.242 1.211 0.858 1.00 0.00 C ATOM 404 C ALA A 26 17.240 1.633 -0.209 1.00 0.00 C ATOM 405 O ALA A 26 18.442 1.420 -0.077 1.00 0.00 O ATOM 406 CB ALA A 26 15.899 -0.241 0.772 1.00 0.00 C ATOM 0 H ALA A 26 14.228 1.412 0.389 1.00 0.00 H new ATOM 0 HA ALA A 26 16.716 1.406 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.807 -0.836 0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.204 -0.499 1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.436 -0.449 -0.193 1.00 0.00 H new ATOM 412 N ALA A 27 16.722 2.271 -1.253 1.00 0.00 N ATOM 413 CA ALA A 27 17.556 2.811 -2.315 1.00 0.00 C ATOM 414 C ALA A 27 17.859 4.275 -2.035 1.00 0.00 C ATOM 415 O ALA A 27 18.821 4.842 -2.555 1.00 0.00 O ATOM 416 CB ALA A 27 16.873 2.656 -3.666 1.00 0.00 C ATOM 0 H ALA A 27 15.723 2.426 -1.385 1.00 0.00 H new ATOM 0 HA ALA A 27 18.493 2.254 -2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.514 3.066 -4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.692 1.599 -3.863 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.924 3.191 -3.657 1.00 0.00 H new ATOM 422 N PHE A 28 17.023 4.878 -1.203 1.00 0.00 N ATOM 423 CA PHE A 28 17.213 6.250 -0.774 1.00 0.00 C ATOM 424 C PHE A 28 18.146 6.290 0.424 1.00 0.00 C ATOM 425 O PHE A 28 19.022 7.148 0.526 1.00 0.00 O ATOM 426 CB PHE A 28 15.860 6.877 -0.429 1.00 0.00 C ATOM 427 CG PHE A 28 15.099 7.338 -1.621 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.161 6.510 -2.176 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.319 8.581 -2.189 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.445 6.888 -3.273 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.601 8.979 -3.300 1.00 0.00 C ATOM 432 CZ PHE A 28 13.658 8.128 -3.845 1.00 0.00 C ATOM 0 H PHE A 28 16.197 4.429 -0.809 1.00 0.00 H new ATOM 0 HA PHE A 28 17.664 6.825 -1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.260 6.149 0.116 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.020 7.723 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.985 5.539 -1.737 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.057 9.244 -1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.711 6.218 -3.695 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.775 9.950 -3.740 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.091 8.430 -4.713 1.00 0.00 H new ATOM 442 N ALA A 29 17.961 5.327 1.306 1.00 0.00 N ATOM 443 CA ALA A 29 18.724 5.233 2.531 1.00 0.00 C ATOM 444 C ALA A 29 20.155 4.778 2.260 1.00 0.00 C ATOM 445 O ALA A 29 21.109 5.494 2.573 1.00 0.00 O ATOM 446 CB ALA A 29 18.025 4.293 3.498 1.00 0.00 C ATOM 0 H ALA A 29 17.272 4.584 1.190 1.00 0.00 H new ATOM 0 HA ALA A 29 18.782 6.224 2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.602 4.224 4.420 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.029 4.675 3.721 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.941 3.304 3.048 1.00 0.00 H new ATOM 452 N ARG A 30 20.312 3.592 1.673 1.00 0.00 N ATOM 453 CA ARG A 30 21.642 3.123 1.301 1.00 0.00 C ATOM 454 C ARG A 30 21.767 3.012 -0.213 1.00 0.00 C ATOM 455 O ARG A 30 22.016 4.051 -0.858 1.00 0.00 O ATOM 456 CB ARG A 30 22.005 1.789 1.980 1.00 0.00 C ATOM 457 CG ARG A 30 20.932 0.713 1.912 1.00 0.00 C ATOM 458 CD ARG A 30 19.919 0.865 3.033 1.00 0.00 C ATOM 459 NE ARG A 30 18.848 -0.116 2.933 1.00 0.00 N ATOM 460 CZ ARG A 30 17.930 -0.316 3.876 1.00 0.00 C ATOM 461 NH1 ARG A 30 17.924 0.434 4.972 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.009 -1.261 3.718 1.00 0.00 N ATOM 463 OXT ARG A 30 21.627 1.897 -0.755 1.00 0.00 O ATOM 0 H ARG A 30 19.551 2.951 1.449 1.00 0.00 H new ATOM 0 HA ARG A 30 22.356 3.865 1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.914 1.402 1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.235 1.984 3.027 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.422 0.766 0.950 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.398 -0.271 1.972 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.422 0.757 3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.495 1.869 3.006 1.00 0.00 H new ATOM 0 HE ARG A 30 18.798 -0.685 2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.624 1.166 5.093 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.219 0.278 5.693 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.005 -1.834 2.874 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.306 -1.414 4.441 1.00 0.00 H new TER 477 ARG A 30