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+ 177:sc= -0.126 (180deg=-0.166) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.433 K(o=-0.43,f=-12!) USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -0.0771 (180deg=-0.424) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.548 F(o=-1.2,f=-0.55) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -131:sc= -0.0949 (180deg=-0.585) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.478 F(o=-2.2,f=-0.48) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.0274 (180deg=-0.325) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 82:sc= 0.0144 USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= -0.0151 (180deg=-0.157) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -22.356 9.127 1.009 1.00 0.00 N ATOM 2 CA LYS A 1 -20.978 9.642 0.816 1.00 0.00 C ATOM 3 C LYS A 1 -19.960 8.771 1.547 1.00 0.00 C ATOM 4 O LYS A 1 -18.787 9.132 1.655 1.00 0.00 O ATOM 5 CB LYS A 1 -20.862 11.085 1.318 1.00 0.00 C ATOM 6 CG LYS A 1 -21.124 11.237 2.808 1.00 0.00 C ATOM 7 CD LYS A 1 -20.806 12.641 3.303 1.00 0.00 C ATOM 8 CE LYS A 1 -19.322 12.962 3.190 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.987 14.261 3.833 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.033 9.765 0.545 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.433 8.177 0.592 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.569 9.077 2.026 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.766 9.615 -0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.863 11.459 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.567 11.709 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -22.169 11.007 3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -20.522 10.514 3.358 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -21.379 13.367 2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.120 12.739 4.342 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.741 12.166 3.656 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.036 12.992 2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.968 14.444 3.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.522 15.025 3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.237 14.224 4.842 1.00 0.00 H new ATOM 25 N ILE A 2 -20.402 7.629 2.052 1.00 0.00 N ATOM 26 CA ILE A 2 -19.530 6.740 2.790 1.00 0.00 C ATOM 27 C ILE A 2 -19.023 5.622 1.890 1.00 0.00 C ATOM 28 O ILE A 2 -19.802 4.962 1.199 1.00 0.00 O ATOM 29 CB ILE A 2 -20.254 6.127 4.007 1.00 0.00 C ATOM 30 CG1 ILE A 2 -20.638 7.221 5.008 1.00 0.00 C ATOM 31 CG2 ILE A 2 -19.375 5.079 4.666 1.00 0.00 C ATOM 32 CD1 ILE A 2 -21.431 6.709 6.191 1.00 0.00 C ATOM 0 H ILE A 2 -21.363 7.299 1.962 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.687 7.331 3.147 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.169 5.644 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -19.731 7.704 5.371 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -21.221 7.984 4.493 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -19.897 4.654 5.523 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.151 4.289 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -18.446 5.541 4.999 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -21.667 7.539 6.857 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -22.356 6.252 5.839 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -20.842 5.967 6.730 1.00 0.00 H new ATOM 44 N ASN A 3 -17.719 5.426 1.889 1.00 0.00 N ATOM 45 CA ASN A 3 -17.109 4.345 1.137 1.00 0.00 C ATOM 46 C ASN A 3 -16.495 3.343 2.102 1.00 0.00 C ATOM 47 O ASN A 3 -15.805 3.725 3.047 1.00 0.00 O ATOM 48 CB ASN A 3 -16.040 4.906 0.193 1.00 0.00 C ATOM 49 CG ASN A 3 -15.463 3.875 -0.767 1.00 0.00 C ATOM 50 OD1 ASN A 3 -15.422 2.681 -0.483 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.988 4.339 -1.910 1.00 0.00 N ATOM 0 H ASN A 3 -17.057 6.006 2.404 1.00 0.00 H new ATOM 0 HA ASN A 3 -17.868 3.841 0.539 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.472 5.724 -0.384 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.230 5.328 0.787 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.572 3.699 -2.587 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -15.038 5.337 -2.115 1.00 0.00 H new ATOM 58 N LYS A 4 -16.781 2.071 1.888 1.00 0.00 N ATOM 59 CA LYS A 4 -16.206 1.009 2.702 1.00 0.00 C ATOM 60 C LYS A 4 -15.247 0.155 1.887 1.00 0.00 C ATOM 61 O LYS A 4 -14.251 -0.332 2.410 1.00 0.00 O ATOM 62 CB LYS A 4 -17.300 0.128 3.311 1.00 0.00 C ATOM 63 CG LYS A 4 -18.147 0.840 4.354 1.00 0.00 C ATOM 64 CD LYS A 4 -17.278 1.442 5.447 1.00 0.00 C ATOM 65 CE LYS A 4 -18.111 2.014 6.584 1.00 0.00 C ATOM 66 NZ LYS A 4 -18.965 0.980 7.230 1.00 0.00 N ATOM 0 H LYS A 4 -17.411 1.745 1.155 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.650 1.482 3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.949 -0.233 2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -16.838 -0.747 3.767 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.733 1.626 3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -18.855 0.137 4.794 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -16.606 0.678 5.838 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.654 2.229 5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -17.450 2.455 7.330 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.742 2.817 6.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.274 1.319 8.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.798 0.796 6.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -18.420 0.101 7.344 1.00 0.00 H new ATOM 80 N GLN A 5 -15.543 -0.013 0.604 1.00 0.00 N ATOM 81 CA GLN A 5 -14.713 -0.829 -0.278 1.00 0.00 C ATOM 82 C GLN A 5 -13.292 -0.284 -0.335 1.00 0.00 C ATOM 83 O GLN A 5 -12.322 -1.031 -0.210 1.00 0.00 O ATOM 84 CB GLN A 5 -15.312 -0.861 -1.682 1.00 0.00 C ATOM 85 CG GLN A 5 -14.610 -1.814 -2.638 1.00 0.00 C ATOM 86 CD GLN A 5 -14.534 -3.232 -2.105 1.00 0.00 C ATOM 87 OE1 GLN A 5 -13.429 -3.565 -1.453 1.00 0.00 O flip ATOM 88 NE2 GLN A 5 -15.450 -4.030 -2.297 1.00 0.00 N flip ATOM 0 H GLN A 5 -16.354 0.406 0.149 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.682 -1.843 0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.362 -1.144 -1.610 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.281 0.145 -2.101 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.137 -1.817 -3.592 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.601 -1.449 -2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -16.285 -3.736 -2.804 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -15.375 -4.986 -1.950 1.00 0.00 H new ATOM 97 N LYS A 6 -13.187 1.029 -0.497 1.00 0.00 N ATOM 98 CA LYS A 6 -11.904 1.729 -0.542 1.00 0.00 C ATOM 99 C LYS A 6 -11.062 1.391 0.674 1.00 0.00 C ATOM 100 O LYS A 6 -9.838 1.291 0.608 1.00 0.00 O ATOM 101 CB LYS A 6 -12.173 3.214 -0.577 1.00 0.00 C ATOM 102 CG LYS A 6 -11.027 4.057 -0.075 1.00 0.00 C ATOM 103 CD LYS A 6 -11.316 5.521 -0.270 1.00 0.00 C ATOM 104 CE LYS A 6 -10.180 6.388 0.245 1.00 0.00 C ATOM 105 NZ LYS A 6 -10.538 7.830 0.250 1.00 0.00 N ATOM 0 H LYS A 6 -13.994 1.645 -0.602 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.354 1.419 -1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.405 3.507 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.058 3.427 0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.855 3.853 0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.113 3.788 -0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.477 5.723 -1.329 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.238 5.783 0.249 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.916 6.077 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.297 6.236 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.735 8.386 0.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.765 8.135 -0.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.364 7.980 0.863 1.00 0.00 H new ATOM 119 N ILE A 7 -11.753 1.197 1.775 1.00 0.00 N ATOM 120 CA ILE A 7 -11.133 0.936 3.054 1.00 0.00 C ATOM 121 C ILE A 7 -10.328 -0.360 3.029 1.00 0.00 C ATOM 122 O ILE A 7 -9.294 -0.468 3.689 1.00 0.00 O ATOM 123 CB ILE A 7 -12.189 0.930 4.163 1.00 0.00 C ATOM 124 CG1 ILE A 7 -12.510 2.374 4.561 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.702 0.154 5.371 1.00 0.00 C ATOM 126 CD1 ILE A 7 -12.767 3.328 3.415 1.00 0.00 C ATOM 0 H ILE A 7 -12.772 1.216 1.807 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.427 1.739 3.266 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.089 0.442 3.790 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.388 2.367 5.208 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.681 2.761 5.153 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.470 0.165 6.144 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.493 -0.876 5.082 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.792 0.614 5.757 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.984 4.321 3.810 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.885 3.376 2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.618 2.976 2.832 1.00 0.00 H new ATOM 138 N LYS A 8 -10.766 -1.327 2.224 1.00 0.00 N ATOM 139 CA LYS A 8 -10.017 -2.574 2.094 1.00 0.00 C ATOM 140 C LYS A 8 -8.984 -2.414 1.012 1.00 0.00 C ATOM 141 O LYS A 8 -7.973 -3.099 1.013 1.00 0.00 O ATOM 142 CB LYS A 8 -10.883 -3.789 1.750 1.00 0.00 C ATOM 143 CG LYS A 8 -12.158 -3.945 2.562 1.00 0.00 C ATOM 144 CD LYS A 8 -13.283 -3.125 1.966 1.00 0.00 C ATOM 145 CE LYS A 8 -14.646 -3.543 2.499 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.956 -4.964 2.196 1.00 0.00 N ATOM 0 H LYS A 8 -11.617 -1.274 1.664 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.570 -2.764 3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.151 -3.733 0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.281 -4.688 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.447 -4.996 2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.979 -3.631 3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.117 -2.070 2.186 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.271 -3.230 0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.675 -3.389 3.578 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.415 -2.905 2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.908 -5.031 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.258 -5.335 1.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.919 -5.522 3.073 1.00 0.00 H new ATOM 160 N ASN A 9 -9.242 -1.506 0.085 1.00 0.00 N ATOM 161 CA ASN A 9 -8.300 -1.249 -0.986 1.00 0.00 C ATOM 162 C ASN A 9 -6.988 -0.772 -0.398 1.00 0.00 C ATOM 163 O ASN A 9 -5.943 -1.401 -0.574 1.00 0.00 O ATOM 164 CB ASN A 9 -8.814 -0.182 -1.958 1.00 0.00 C ATOM 165 CG ASN A 9 -9.842 -0.685 -2.947 1.00 0.00 C ATOM 166 OD1 ASN A 9 -11.086 -0.722 -2.523 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -9.514 -1.059 -4.075 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.090 -0.940 0.054 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.167 -2.180 -1.536 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.249 0.636 -1.384 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.968 0.229 -2.509 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.537 -1.013 -4.363 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.220 -1.414 -4.720 1.00 0.00 H new ATOM 174 N GLY A 10 -7.066 0.332 0.333 1.00 0.00 N ATOM 175 CA GLY A 10 -5.896 0.899 0.959 1.00 0.00 C ATOM 176 C GLY A 10 -5.328 -0.001 2.028 1.00 0.00 C ATOM 177 O GLY A 10 -4.138 0.050 2.311 1.00 0.00 O ATOM 0 H GLY A 10 -7.930 0.847 0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.135 1.085 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.152 1.864 1.397 1.00 0.00 H new ATOM 181 N ALA A 11 -6.177 -0.834 2.614 1.00 0.00 N ATOM 182 CA ALA A 11 -5.735 -1.787 3.619 1.00 0.00 C ATOM 183 C ALA A 11 -5.030 -2.970 2.965 1.00 0.00 C ATOM 184 O ALA A 11 -4.160 -3.600 3.563 1.00 0.00 O ATOM 185 CB ALA A 11 -6.917 -2.263 4.449 1.00 0.00 C ATOM 0 H ALA A 11 -7.176 -0.868 2.410 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.024 -1.289 4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.572 -2.976 5.198 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.380 -1.410 4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.648 -2.744 3.799 1.00 0.00 H new ATOM 191 N LYS A 12 -5.405 -3.259 1.726 1.00 0.00 N ATOM 192 CA LYS A 12 -4.845 -4.382 0.998 1.00 0.00 C ATOM 193 C LYS A 12 -3.527 -3.994 0.342 1.00 0.00 C ATOM 194 O LYS A 12 -2.563 -4.760 0.355 1.00 0.00 O ATOM 195 CB LYS A 12 -5.870 -4.915 -0.008 1.00 0.00 C ATOM 196 CG LYS A 12 -5.280 -5.675 -1.176 1.00 0.00 C ATOM 197 CD LYS A 12 -4.978 -4.722 -2.303 1.00 0.00 C ATOM 198 CE LYS A 12 -4.769 -5.442 -3.624 1.00 0.00 C ATOM 199 NZ LYS A 12 -6.021 -6.080 -4.114 1.00 0.00 N ATOM 0 H LYS A 12 -6.100 -2.725 1.204 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.620 -5.191 1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.567 -5.568 0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.449 -4.076 -0.394 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.369 -6.187 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.978 -6.442 -1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.798 -4.011 -2.405 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.085 -4.146 -2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.407 -4.734 -4.370 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.997 -6.202 -3.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.936 -6.275 -5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.179 -6.972 -3.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.824 -5.440 -3.950 1.00 0.00 H new ATOM 213 N LYS A 13 -3.471 -2.793 -0.206 1.00 0.00 N ATOM 214 CA LYS A 13 -2.257 -2.302 -0.800 1.00 0.00 C ATOM 215 C LYS A 13 -1.389 -1.671 0.263 1.00 0.00 C ATOM 216 O LYS A 13 -0.300 -1.248 -0.014 1.00 0.00 O ATOM 217 CB LYS A 13 -2.545 -1.278 -1.883 1.00 0.00 C ATOM 218 CG LYS A 13 -3.289 -0.077 -1.343 1.00 0.00 C ATOM 219 CD LYS A 13 -2.750 1.228 -1.883 1.00 0.00 C ATOM 220 CE LYS A 13 -3.539 2.393 -1.318 1.00 0.00 C ATOM 221 NZ LYS A 13 -2.910 3.702 -1.630 1.00 0.00 N ATOM 0 H LYS A 13 -4.257 -2.145 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.740 -3.147 -1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.607 -0.952 -2.332 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.133 -1.743 -2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.345 -0.163 -1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.223 -0.071 -0.255 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.697 1.331 -1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.810 1.232 -2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.551 2.373 -1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.624 2.281 -0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.484 4.468 -1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.953 3.733 -1.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.852 3.822 -2.661 1.00 0.00 H new ATOM 235 N ALA A 14 -1.874 -1.589 1.486 1.00 0.00 N ATOM 236 CA ALA A 14 -1.015 -1.156 2.582 1.00 0.00 C ATOM 237 C ALA A 14 0.055 -2.202 2.792 1.00 0.00 C ATOM 238 O ALA A 14 1.111 -1.946 3.360 1.00 0.00 O ATOM 239 CB ALA A 14 -1.813 -0.957 3.857 1.00 0.00 C ATOM 0 H ALA A 14 -2.835 -1.810 1.748 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.561 -0.198 2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.146 -0.634 4.657 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.577 -0.197 3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.289 -1.896 4.138 1.00 0.00 H new ATOM 245 N LEU A 15 -0.261 -3.393 2.324 1.00 0.00 N ATOM 246 CA LEU A 15 0.657 -4.509 2.326 1.00 0.00 C ATOM 247 C LEU A 15 1.425 -4.536 1.014 1.00 0.00 C ATOM 248 O LEU A 15 2.600 -4.896 0.968 1.00 0.00 O ATOM 249 CB LEU A 15 -0.147 -5.791 2.481 1.00 0.00 C ATOM 250 CG LEU A 15 -1.353 -5.657 3.401 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.308 -6.820 3.208 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.912 -5.561 4.853 1.00 0.00 C ATOM 0 H LEU A 15 -1.174 -3.613 1.927 1.00 0.00 H new ATOM 0 HA LEU A 15 1.367 -4.414 3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.487 -6.116 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.506 -6.573 2.867 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.879 -4.738 3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.162 -6.704 3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.654 -6.839 2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.794 -7.754 3.435 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.788 -5.466 5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.359 -6.460 5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.272 -4.688 4.982 1.00 0.00 H new ATOM 264 N GLY A 16 0.735 -4.143 -0.052 1.00 0.00 N ATOM 265 CA GLY A 16 1.324 -4.129 -1.372 1.00 0.00 C ATOM 266 C GLY A 16 2.263 -2.968 -1.556 1.00 0.00 C ATOM 267 O GLY A 16 3.433 -3.138 -1.892 1.00 0.00 O ATOM 0 H GLY A 16 -0.235 -3.830 -0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.863 -5.062 -1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.534 -4.079 -2.121 1.00 0.00 H new ATOM 271 N VAL A 17 1.744 -1.784 -1.298 1.00 0.00 N ATOM 272 CA VAL A 17 2.485 -0.552 -1.510 1.00 0.00 C ATOM 273 C VAL A 17 3.605 -0.419 -0.501 1.00 0.00 C ATOM 274 O VAL A 17 4.595 0.259 -0.743 1.00 0.00 O ATOM 275 CB VAL A 17 1.560 0.677 -1.442 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.321 1.154 -0.017 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.078 1.793 -2.319 1.00 0.00 C ATOM 0 H VAL A 17 0.800 -1.647 -0.937 1.00 0.00 H new ATOM 0 HA VAL A 17 2.917 -0.597 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 17 0.590 0.364 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.662 2.022 -0.030 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.857 0.355 0.561 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.272 1.427 0.440 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.407 2.649 -2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.073 2.086 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.128 1.450 -3.352 1.00 0.00 H new ATOM 287 N ALA A 18 3.447 -1.081 0.628 1.00 0.00 N ATOM 288 CA ALA A 18 4.511 -1.134 1.626 1.00 0.00 C ATOM 289 C ALA A 18 5.768 -1.764 1.031 1.00 0.00 C ATOM 290 O ALA A 18 6.888 -1.424 1.405 1.00 0.00 O ATOM 291 CB ALA A 18 4.066 -1.904 2.855 1.00 0.00 C ATOM 0 H ALA A 18 2.600 -1.589 0.882 1.00 0.00 H new ATOM 0 HA ALA A 18 4.741 -0.113 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.877 -1.928 3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.198 -1.415 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.803 -2.923 2.571 1.00 0.00 H new ATOM 297 N SER A 19 5.570 -2.644 0.062 1.00 0.00 N ATOM 298 CA SER A 19 6.669 -3.305 -0.607 1.00 0.00 C ATOM 299 C SER A 19 7.055 -2.495 -1.830 1.00 0.00 C ATOM 300 O SER A 19 7.881 -2.905 -2.642 1.00 0.00 O ATOM 301 CB SER A 19 6.249 -4.710 -1.016 1.00 0.00 C ATOM 302 OG SER A 19 5.742 -5.432 0.098 1.00 0.00 O ATOM 0 H SER A 19 4.648 -2.916 -0.278 1.00 0.00 H new ATOM 0 HA SER A 19 7.525 -3.380 0.064 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.489 -4.654 -1.795 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.102 -5.240 -1.440 1.00 0.00 H new ATOM 0 HG SER A 19 4.802 -5.194 0.242 1.00 0.00 H new ATOM 308 N LYS A 20 6.435 -1.333 -1.955 1.00 0.00 N ATOM 309 CA LYS A 20 6.700 -0.436 -3.051 1.00 0.00 C ATOM 310 C LYS A 20 7.323 0.835 -2.514 1.00 0.00 C ATOM 311 O LYS A 20 7.518 1.811 -3.233 1.00 0.00 O ATOM 312 CB LYS A 20 5.413 -0.117 -3.812 1.00 0.00 C ATOM 313 CG LYS A 20 5.094 -1.094 -4.940 1.00 0.00 C ATOM 314 CD LYS A 20 5.053 -2.540 -4.464 1.00 0.00 C ATOM 315 CE LYS A 20 4.767 -3.497 -5.608 1.00 0.00 C ATOM 316 NZ LYS A 20 5.864 -3.510 -6.613 1.00 0.00 N ATOM 0 H LYS A 20 5.735 -0.992 -1.296 1.00 0.00 H new ATOM 0 HA LYS A 20 7.391 -0.915 -3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.581 -0.108 -3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.490 0.888 -4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.132 -0.833 -5.382 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.843 -0.994 -5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.006 -2.799 -4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.286 -2.650 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.626 -4.503 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.834 -3.212 -6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.731 -4.312 -7.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.850 -2.621 -7.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.779 -3.606 -6.127 1.00 0.00 H new ATOM 330 N VAL A 21 7.627 0.804 -1.225 1.00 0.00 N ATOM 331 CA VAL A 21 8.167 1.955 -0.534 1.00 0.00 C ATOM 332 C VAL A 21 9.357 1.539 0.318 1.00 0.00 C ATOM 333 O VAL A 21 10.348 2.251 0.418 1.00 0.00 O ATOM 334 CB VAL A 21 7.102 2.640 0.359 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.852 2.954 -0.437 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.757 1.787 1.574 1.00 0.00 C ATOM 0 H VAL A 21 7.505 -0.019 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 21 8.486 2.673 -1.289 1.00 0.00 H new ATOM 0 HB VAL A 21 7.531 3.576 0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.119 3.434 0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.103 3.624 -1.260 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.433 2.030 -0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.007 2.299 2.177 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.363 0.826 1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.654 1.625 2.171 1.00 0.00 H new ATOM 346 N ALA A 22 9.263 0.361 0.911 1.00 0.00 N ATOM 347 CA ALA A 22 10.332 -0.159 1.739 1.00 0.00 C ATOM 348 C ALA A 22 11.596 -0.435 0.916 1.00 0.00 C ATOM 349 O ALA A 22 12.683 -0.022 1.316 1.00 0.00 O ATOM 350 CB ALA A 22 9.861 -1.406 2.461 1.00 0.00 C ATOM 0 H ALA A 22 8.453 -0.254 0.832 1.00 0.00 H new ATOM 0 HA ALA A 22 10.595 0.596 2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.668 -1.793 3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.005 -1.161 3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.571 -2.161 1.731 1.00 0.00 H new ATOM 356 N PRO A 23 11.493 -1.107 -0.255 1.00 0.00 N ATOM 357 CA PRO A 23 12.660 -1.398 -1.071 1.00 0.00 C ATOM 358 C PRO A 23 13.162 -0.158 -1.795 1.00 0.00 C ATOM 359 O PRO A 23 14.306 -0.108 -2.242 1.00 0.00 O ATOM 360 CB PRO A 23 12.179 -2.446 -2.083 1.00 0.00 C ATOM 361 CG PRO A 23 10.776 -2.772 -1.704 1.00 0.00 C ATOM 362 CD PRO A 23 10.274 -1.623 -0.881 1.00 0.00 C ATOM 0 HA PRO A 23 13.493 -1.750 -0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.228 -2.057 -3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.808 -3.336 -2.052 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.158 -2.912 -2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.734 -3.702 -1.137 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.787 -0.868 -1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.545 -1.947 -0.138 1.00 0.00 H new ATOM 370 N VAL A 24 12.302 0.849 -1.909 1.00 0.00 N ATOM 371 CA VAL A 24 12.696 2.081 -2.577 1.00 0.00 C ATOM 372 C VAL A 24 13.475 2.973 -1.617 1.00 0.00 C ATOM 373 O VAL A 24 14.522 3.500 -1.967 1.00 0.00 O ATOM 374 CB VAL A 24 11.499 2.844 -3.206 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.617 1.886 -3.974 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.689 3.621 -2.182 1.00 0.00 C ATOM 0 H VAL A 24 11.346 0.837 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 24 13.342 1.801 -3.409 1.00 0.00 H new ATOM 0 HB VAL A 24 11.914 3.582 -3.892 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.781 2.432 -4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.197 1.414 -4.768 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.237 1.120 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.867 4.133 -2.681 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.289 2.933 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.329 4.355 -1.692 1.00 0.00 H new ATOM 386 N VAL A 25 12.992 3.094 -0.382 1.00 0.00 N ATOM 387 CA VAL A 25 13.690 3.857 0.652 1.00 0.00 C ATOM 388 C VAL A 25 14.978 3.171 1.016 1.00 0.00 C ATOM 389 O VAL A 25 15.923 3.781 1.485 1.00 0.00 O ATOM 390 CB VAL A 25 12.813 4.025 1.902 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.551 4.772 3.003 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.551 4.764 1.518 1.00 0.00 C ATOM 0 H VAL A 25 12.117 2.672 -0.072 1.00 0.00 H new ATOM 0 HA VAL A 25 13.909 4.848 0.254 1.00 0.00 H new ATOM 0 HB VAL A 25 12.562 3.039 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.901 4.873 3.872 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.447 4.217 3.282 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.834 5.762 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.920 4.889 2.398 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.811 5.743 1.116 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.011 4.193 0.763 1.00 0.00 H new ATOM 402 N ALA A 26 15.020 1.901 0.748 1.00 0.00 N ATOM 403 CA ALA A 26 16.225 1.138 0.926 1.00 0.00 C ATOM 404 C ALA A 26 17.254 1.510 -0.133 1.00 0.00 C ATOM 405 O ALA A 26 18.420 1.140 -0.043 1.00 0.00 O ATOM 406 CB ALA A 26 15.865 -0.316 0.877 1.00 0.00 C ATOM 0 H ALA A 26 14.226 1.363 0.401 1.00 0.00 H new ATOM 0 HA ALA A 26 16.681 1.359 1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.764 -0.918 1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.156 -0.542 1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.413 -0.547 -0.088 1.00 0.00 H new ATOM 412 N ALA A 27 16.798 2.265 -1.126 1.00 0.00 N ATOM 413 CA ALA A 27 17.666 2.788 -2.168 1.00 0.00 C ATOM 414 C ALA A 27 17.863 4.291 -1.978 1.00 0.00 C ATOM 415 O ALA A 27 18.803 4.882 -2.510 1.00 0.00 O ATOM 416 CB ALA A 27 17.077 2.495 -3.542 1.00 0.00 C ATOM 0 H ALA A 27 15.818 2.530 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 27 18.637 2.298 -2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.737 2.892 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.975 1.418 -3.672 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.097 2.965 -3.626 1.00 0.00 H new ATOM 422 N PHE A 28 16.957 4.904 -1.225 1.00 0.00 N ATOM 423 CA PHE A 28 17.034 6.325 -0.928 1.00 0.00 C ATOM 424 C PHE A 28 17.816 6.572 0.355 1.00 0.00 C ATOM 425 O PHE A 28 18.698 7.430 0.406 1.00 0.00 O ATOM 426 CB PHE A 28 15.626 6.905 -0.819 1.00 0.00 C ATOM 427 CG PHE A 28 14.966 7.098 -2.138 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.008 6.207 -2.542 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.310 8.142 -2.977 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.391 6.335 -3.750 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.688 8.287 -4.203 1.00 0.00 C ATOM 432 CZ PHE A 28 13.725 7.375 -4.592 1.00 0.00 C ATOM 0 H PHE A 28 16.155 4.432 -0.807 1.00 0.00 H new ATOM 0 HA PHE A 28 17.563 6.823 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.014 6.242 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.674 7.863 -0.301 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.737 5.388 -1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.069 8.848 -2.673 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.639 5.620 -4.049 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.953 9.108 -4.853 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.237 7.476 -5.550 1.00 0.00 H new ATOM 442 N ALA A 29 17.501 5.802 1.380 1.00 0.00 N ATOM 443 CA ALA A 29 18.175 5.902 2.659 1.00 0.00 C ATOM 444 C ALA A 29 19.556 5.268 2.575 1.00 0.00 C ATOM 445 O ALA A 29 20.546 5.870 2.984 1.00 0.00 O ATOM 446 CB ALA A 29 17.341 5.230 3.735 1.00 0.00 C ATOM 0 H ALA A 29 16.771 5.090 1.348 1.00 0.00 H new ATOM 0 HA ALA A 29 18.296 6.954 2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.853 5.308 4.694 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.369 5.720 3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.201 4.179 3.483 1.00 0.00 H new ATOM 452 N ARG A 30 19.620 4.053 2.037 1.00 0.00 N ATOM 453 CA ARG A 30 20.897 3.371 1.870 1.00 0.00 C ATOM 454 C ARG A 30 21.384 3.510 0.435 1.00 0.00 C ATOM 455 O ARG A 30 22.061 4.514 0.137 1.00 0.00 O ATOM 456 CB ARG A 30 20.796 1.890 2.254 1.00 0.00 C ATOM 457 CG ARG A 30 20.382 1.655 3.697 1.00 0.00 C ATOM 458 CD ARG A 30 18.897 1.360 3.813 1.00 0.00 C ATOM 459 NE ARG A 30 18.554 0.077 3.202 1.00 0.00 N ATOM 460 CZ ARG A 30 17.913 -0.907 3.834 1.00 0.00 C ATOM 461 NH1 ARG A 30 17.543 -0.761 5.102 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.660 -2.046 3.203 1.00 0.00 N ATOM 463 OXT ARG A 30 21.084 2.623 -0.393 1.00 0.00 O ATOM 0 H ARG A 30 18.810 3.526 1.712 1.00 0.00 H new ATOM 0 HA ARG A 30 21.617 3.842 2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.077 1.402 1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.761 1.413 2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.952 0.822 4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.626 2.534 4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 30 18.608 1.352 4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.329 2.156 3.332 1.00 0.00 H new ATOM 0 HE ARG A 30 18.822 -0.075 2.230 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.749 0.107 5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.053 -1.517 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.956 -2.169 2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 30 17.170 -2.799 3.686 1.00 0.00 H new TER 477 ARG A 30