USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 366 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.012) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00087) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= -0.0123 (180deg=-0.148) USER MOD Single : A 23 ASN : amide:sc= -9.7! C(o=-9.7!,f=-5.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0601 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 29.818 10.452 1.248 1.00 0.00 N ATOM 2 CA ALA A 1 29.769 9.187 0.470 1.00 0.00 C ATOM 3 C ALA A 1 30.895 8.245 0.885 1.00 0.00 C ATOM 4 O ALA A 1 32.049 8.432 0.498 1.00 0.00 O ATOM 5 CB ALA A 1 29.849 9.484 -1.020 1.00 0.00 C ATOM 0 H1 ALA A 1 29.042 11.075 0.947 1.00 0.00 H new ATOM 0 H2 ALA A 1 29.719 10.240 2.261 1.00 0.00 H new ATOM 0 H3 ALA A 1 30.728 10.927 1.081 1.00 0.00 H new ATOM 0 HA ALA A 1 28.821 8.693 0.682 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.812 8.549 -1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.009 10.115 -1.311 1.00 0.00 H new ATOM 0 HB3 ALA A 1 30.783 10.001 -1.238 1.00 0.00 H new ATOM 13 N LYS A 2 30.553 7.231 1.674 1.00 0.00 N ATOM 14 CA LYS A 2 31.536 6.260 2.140 1.00 0.00 C ATOM 15 C LYS A 2 30.899 4.887 2.340 1.00 0.00 C ATOM 16 O LYS A 2 31.482 3.864 1.982 1.00 0.00 O ATOM 17 CB LYS A 2 32.174 6.735 3.446 1.00 0.00 C ATOM 18 CG LYS A 2 31.185 7.365 4.413 1.00 0.00 C ATOM 19 CD LYS A 2 31.637 8.750 4.845 1.00 0.00 C ATOM 20 CE LYS A 2 32.845 8.680 5.765 1.00 0.00 C ATOM 21 NZ LYS A 2 34.058 9.272 5.135 1.00 0.00 N ATOM 0 H LYS A 2 29.603 7.061 2.004 1.00 0.00 H new ATOM 0 HA LYS A 2 32.309 6.171 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 2 32.657 5.888 3.934 1.00 0.00 H new ATOM 0 HB3 LYS A 2 32.956 7.459 3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 2 30.205 7.431 3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 2 31.074 6.727 5.290 1.00 0.00 H new ATOM 0 HD2 LYS A 2 31.882 9.345 3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 2 30.819 9.258 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 2 32.625 9.206 6.694 1.00 0.00 H new ATOM 0 HE3 LYS A 2 33.042 7.640 6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 34.909 8.841 5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 34.041 9.090 4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 34.072 10.298 5.304 1.00 0.00 H new ATOM 35 N ILE A 3 29.698 4.872 2.912 1.00 0.00 N ATOM 36 CA ILE A 3 28.984 3.622 3.156 1.00 0.00 C ATOM 37 C ILE A 3 27.486 3.864 3.297 1.00 0.00 C ATOM 38 O ILE A 3 26.862 3.418 4.259 1.00 0.00 O ATOM 39 CB ILE A 3 29.494 2.904 4.424 1.00 0.00 C ATOM 40 CG1 ILE A 3 30.709 3.628 5.011 1.00 0.00 C ATOM 41 CG2 ILE A 3 29.839 1.457 4.106 1.00 0.00 C ATOM 42 CD1 ILE A 3 31.047 3.198 6.422 1.00 0.00 C ATOM 0 H ILE A 3 29.200 5.709 3.215 1.00 0.00 H new ATOM 0 HA ILE A 3 29.173 2.986 2.292 1.00 0.00 H new ATOM 0 HB ILE A 3 28.699 2.919 5.170 1.00 0.00 H new ATOM 0 HG12 ILE A 3 31.572 3.451 4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 3 30.521 4.702 5.002 1.00 0.00 H new ATOM 0 HG21 ILE A 3 30.197 0.962 5.008 1.00 0.00 H new ATOM 0 HG22 ILE A 3 28.951 0.943 3.739 1.00 0.00 H new ATOM 0 HG23 ILE A 3 30.617 1.428 3.343 1.00 0.00 H new ATOM 0 HD11 ILE A 3 31.918 3.752 6.773 1.00 0.00 H new ATOM 0 HD12 ILE A 3 30.200 3.401 7.077 1.00 0.00 H new ATOM 0 HD13 ILE A 3 31.267 2.131 6.434 1.00 0.00 H new ATOM 54 N PRO A 4 26.890 4.578 2.331 1.00 0.00 N ATOM 55 CA PRO A 4 25.461 4.886 2.341 1.00 0.00 C ATOM 56 C PRO A 4 24.611 3.720 1.843 1.00 0.00 C ATOM 57 O PRO A 4 23.384 3.810 1.797 1.00 0.00 O ATOM 58 CB PRO A 4 25.364 6.069 1.382 1.00 0.00 C ATOM 59 CG PRO A 4 26.464 5.847 0.401 1.00 0.00 C ATOM 60 CD PRO A 4 27.569 5.145 1.151 1.00 0.00 C ATOM 0 HA PRO A 4 25.088 5.094 3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.393 6.101 0.888 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.486 7.016 1.907 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.120 5.243 -0.438 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.814 6.794 -0.010 1.00 0.00 H new ATOM 0 HD2 PRO A 4 28.032 4.367 0.544 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.360 5.838 1.439 1.00 0.00 H new ATOM 68 N ILE A 5 25.269 2.627 1.472 1.00 0.00 N ATOM 69 CA ILE A 5 24.568 1.447 0.980 1.00 0.00 C ATOM 70 C ILE A 5 23.464 1.030 1.942 1.00 0.00 C ATOM 71 O ILE A 5 22.279 1.107 1.617 1.00 0.00 O ATOM 72 CB ILE A 5 25.530 0.262 0.774 1.00 0.00 C ATOM 73 CG1 ILE A 5 26.691 0.673 -0.133 1.00 0.00 C ATOM 74 CG2 ILE A 5 24.787 -0.927 0.184 1.00 0.00 C ATOM 75 CD1 ILE A 5 28.052 0.366 0.451 1.00 0.00 C ATOM 0 H ILE A 5 26.284 2.534 1.503 1.00 0.00 H new ATOM 0 HA ILE A 5 24.130 1.716 0.019 1.00 0.00 H new ATOM 0 HB ILE A 5 25.935 -0.031 1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 5 26.592 0.162 -1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 5 26.624 1.742 -0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 5 25.480 -1.756 0.044 1.00 0.00 H new ATOM 0 HG22 ILE A 5 23.990 -1.231 0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 5 24.358 -0.647 -0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 5 28.827 0.684 -0.246 1.00 0.00 H new ATOM 0 HD12 ILE A 5 28.172 0.899 1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 5 28.139 -0.706 0.626 1.00 0.00 H new ATOM 87 N LYS A 6 23.862 0.593 3.129 1.00 0.00 N ATOM 88 CA LYS A 6 22.909 0.166 4.146 1.00 0.00 C ATOM 89 C LYS A 6 21.708 1.106 4.189 1.00 0.00 C ATOM 90 O LYS A 6 20.593 0.690 4.504 1.00 0.00 O ATOM 91 CB LYS A 6 23.583 0.116 5.517 1.00 0.00 C ATOM 92 CG LYS A 6 24.773 -0.828 5.572 1.00 0.00 C ATOM 93 CD LYS A 6 26.087 -0.078 5.428 1.00 0.00 C ATOM 94 CE LYS A 6 27.099 -0.877 4.624 1.00 0.00 C ATOM 95 NZ LYS A 6 28.279 -1.265 5.445 1.00 0.00 N ATOM 0 H LYS A 6 24.839 0.525 3.412 1.00 0.00 H new ATOM 0 HA LYS A 6 22.558 -0.833 3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.912 1.119 5.788 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.850 -0.192 6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.765 -1.371 6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.687 -1.570 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.909 0.880 4.941 1.00 0.00 H new ATOM 0 HD3 LYS A 6 26.494 0.138 6.416 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.622 -1.773 4.228 1.00 0.00 H new ATOM 0 HE3 LYS A 6 27.430 -0.288 3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 28.953 -1.794 4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 28.740 -0.410 5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.969 -1.863 6.237 1.00 0.00 H new ATOM 109 N ALA A 7 21.942 2.374 3.864 1.00 0.00 N ATOM 110 CA ALA A 7 20.877 3.368 3.860 1.00 0.00 C ATOM 111 C ALA A 7 19.857 3.060 2.773 1.00 0.00 C ATOM 112 O ALA A 7 18.649 3.142 2.996 1.00 0.00 O ATOM 113 CB ALA A 7 21.453 4.763 3.669 1.00 0.00 C ATOM 0 H ALA A 7 22.859 2.736 3.601 1.00 0.00 H new ATOM 0 HA ALA A 7 20.370 3.331 4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 7 20.644 5.494 3.668 1.00 0.00 H new ATOM 0 HB2 ALA A 7 22.143 4.986 4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 7 21.985 4.810 2.719 1.00 0.00 H new ATOM 119 N ILE A 8 20.353 2.696 1.596 1.00 0.00 N ATOM 120 CA ILE A 8 19.487 2.363 0.474 1.00 0.00 C ATOM 121 C ILE A 8 18.725 1.074 0.752 1.00 0.00 C ATOM 122 O ILE A 8 17.679 0.816 0.155 1.00 0.00 O ATOM 123 CB ILE A 8 20.288 2.206 -0.833 1.00 0.00 C ATOM 124 CG1 ILE A 8 19.338 2.041 -2.021 1.00 0.00 C ATOM 125 CG2 ILE A 8 21.235 1.020 -0.736 1.00 0.00 C ATOM 126 CD1 ILE A 8 19.640 2.974 -3.174 1.00 0.00 C ATOM 0 H ILE A 8 21.350 2.624 1.395 1.00 0.00 H new ATOM 0 HA ILE A 8 18.784 3.187 0.354 1.00 0.00 H new ATOM 0 HB ILE A 8 20.882 3.107 -0.988 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.388 1.011 -2.375 1.00 0.00 H new ATOM 0 HG13 ILE A 8 18.316 2.213 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.793 0.923 -1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 8 21.930 1.176 0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.661 0.110 -0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 8 18.926 2.800 -3.979 1.00 0.00 H new ATOM 0 HD12 ILE A 8 19.561 4.007 -2.836 1.00 0.00 H new ATOM 0 HD13 ILE A 8 20.650 2.787 -3.538 1.00 0.00 H new ATOM 138 N LYS A 9 19.254 0.271 1.670 1.00 0.00 N ATOM 139 CA LYS A 9 18.621 -0.988 2.038 1.00 0.00 C ATOM 140 C LYS A 9 17.363 -0.731 2.857 1.00 0.00 C ATOM 141 O LYS A 9 16.315 -1.327 2.610 1.00 0.00 O ATOM 142 CB LYS A 9 19.593 -1.866 2.828 1.00 0.00 C ATOM 143 CG LYS A 9 20.096 -3.071 2.050 1.00 0.00 C ATOM 144 CD LYS A 9 20.543 -2.683 0.650 1.00 0.00 C ATOM 145 CE LYS A 9 19.557 -3.164 -0.402 1.00 0.00 C ATOM 146 NZ LYS A 9 19.994 -4.443 -1.029 1.00 0.00 N ATOM 0 H LYS A 9 20.119 0.471 2.172 1.00 0.00 H new ATOM 0 HA LYS A 9 18.343 -1.512 1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 9 20.446 -1.262 3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 9 19.101 -2.211 3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 9 20.928 -3.529 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 9 19.307 -3.820 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 9 20.645 -1.600 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 9 21.527 -3.108 0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 9 18.577 -3.300 0.054 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.447 -2.401 -1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 19.295 -4.737 -1.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.918 -4.307 -1.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.074 -5.178 -0.298 1.00 0.00 H new ATOM 160 N THR A 10 17.473 0.171 3.825 1.00 0.00 N ATOM 161 CA THR A 10 16.339 0.519 4.671 1.00 0.00 C ATOM 162 C THR A 10 15.269 1.219 3.847 1.00 0.00 C ATOM 163 O THR A 10 14.083 0.905 3.949 1.00 0.00 O ATOM 164 CB THR A 10 16.785 1.414 5.828 1.00 0.00 C ATOM 165 OG1 THR A 10 17.750 0.755 6.629 1.00 0.00 O ATOM 166 CG2 THR A 10 15.647 1.834 6.733 1.00 0.00 C ATOM 0 H THR A 10 18.334 0.673 4.043 1.00 0.00 H new ATOM 0 HA THR A 10 15.922 -0.398 5.087 1.00 0.00 H new ATOM 0 HB THR A 10 17.203 2.305 5.359 1.00 0.00 H new ATOM 0 HG1 THR A 10 18.024 1.344 7.363 1.00 0.00 H new ATOM 0 HG21 THR A 10 16.032 2.467 7.532 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.908 2.389 6.155 1.00 0.00 H new ATOM 0 HG23 THR A 10 15.180 0.949 7.164 1.00 0.00 H new ATOM 174 N VAL A 11 15.702 2.159 3.016 1.00 0.00 N ATOM 175 CA VAL A 11 14.788 2.892 2.155 1.00 0.00 C ATOM 176 C VAL A 11 14.180 1.951 1.126 1.00 0.00 C ATOM 177 O VAL A 11 12.985 2.009 0.836 1.00 0.00 O ATOM 178 CB VAL A 11 15.504 4.058 1.439 1.00 0.00 C ATOM 179 CG1 VAL A 11 16.185 3.590 0.160 1.00 0.00 C ATOM 180 CG2 VAL A 11 14.526 5.187 1.151 1.00 0.00 C ATOM 0 H VAL A 11 16.681 2.430 2.921 1.00 0.00 H new ATOM 0 HA VAL A 11 13.999 3.311 2.779 1.00 0.00 H new ATOM 0 HB VAL A 11 16.280 4.435 2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.679 4.435 -0.319 1.00 0.00 H new ATOM 0 HG12 VAL A 11 16.924 2.826 0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.440 3.174 -0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 11 15.048 6.000 0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 11 13.723 4.819 0.512 1.00 0.00 H new ATOM 0 HG23 VAL A 11 14.105 5.552 2.088 1.00 0.00 H new ATOM 190 N GLY A 12 15.021 1.075 0.591 1.00 0.00 N ATOM 191 CA GLY A 12 14.565 0.111 -0.390 1.00 0.00 C ATOM 192 C GLY A 12 13.470 -0.780 0.161 1.00 0.00 C ATOM 193 O GLY A 12 12.493 -1.071 -0.529 1.00 0.00 O ATOM 0 H GLY A 12 16.013 1.015 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.197 0.636 -1.271 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.405 -0.504 -0.713 1.00 0.00 H new ATOM 197 N LYS A 13 13.629 -1.204 1.413 1.00 0.00 N ATOM 198 CA LYS A 13 12.637 -2.056 2.058 1.00 0.00 C ATOM 199 C LYS A 13 11.287 -1.353 2.095 1.00 0.00 C ATOM 200 O LYS A 13 10.248 -1.960 1.836 1.00 0.00 O ATOM 201 CB LYS A 13 13.083 -2.419 3.477 1.00 0.00 C ATOM 202 CG LYS A 13 14.261 -3.380 3.521 1.00 0.00 C ATOM 203 CD LYS A 13 13.802 -4.829 3.503 1.00 0.00 C ATOM 204 CE LYS A 13 14.074 -5.519 4.831 1.00 0.00 C ATOM 205 NZ LYS A 13 15.518 -5.840 5.009 1.00 0.00 N ATOM 0 H LYS A 13 14.432 -0.972 1.997 1.00 0.00 H new ATOM 0 HA LYS A 13 12.540 -2.975 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.350 -1.506 4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.243 -2.864 4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.915 -3.194 2.669 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.849 -3.195 4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.735 -4.871 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.314 -5.364 2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.742 -4.877 5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.489 -6.437 4.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.659 -6.309 5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.830 -6.473 4.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.075 -4.962 4.980 1.00 0.00 H new ATOM 219 N ALA A 14 11.315 -0.060 2.405 1.00 0.00 N ATOM 220 CA ALA A 14 10.100 0.739 2.461 1.00 0.00 C ATOM 221 C ALA A 14 9.503 0.892 1.068 1.00 0.00 C ATOM 222 O ALA A 14 8.289 1.021 0.909 1.00 0.00 O ATOM 223 CB ALA A 14 10.389 2.103 3.069 1.00 0.00 C ATOM 0 H ALA A 14 12.168 0.455 2.621 1.00 0.00 H new ATOM 0 HA ALA A 14 9.376 0.226 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.470 2.688 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.777 1.976 4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.128 2.624 2.460 1.00 0.00 H new ATOM 229 N VAL A 15 10.370 0.864 0.061 1.00 0.00 N ATOM 230 CA VAL A 15 9.937 0.986 -1.324 1.00 0.00 C ATOM 231 C VAL A 15 9.151 -0.248 -1.744 1.00 0.00 C ATOM 232 O VAL A 15 8.156 -0.152 -2.462 1.00 0.00 O ATOM 233 CB VAL A 15 11.133 1.170 -2.276 1.00 0.00 C ATOM 234 CG1 VAL A 15 10.655 1.344 -3.710 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.983 2.355 -1.845 1.00 0.00 C ATOM 0 H VAL A 15 11.377 0.758 0.180 1.00 0.00 H new ATOM 0 HA VAL A 15 9.301 1.869 -1.389 1.00 0.00 H new ATOM 0 HB VAL A 15 11.750 0.273 -2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.515 1.473 -4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.093 0.461 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.014 2.223 -3.776 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.823 2.469 -2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.378 3.261 -1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.358 2.186 -0.836 1.00 0.00 H new ATOM 245 N GLY A 16 9.602 -1.408 -1.279 1.00 0.00 N ATOM 246 CA GLY A 16 8.927 -2.649 -1.604 1.00 0.00 C ATOM 247 C GLY A 16 7.522 -2.689 -1.043 1.00 0.00 C ATOM 248 O GLY A 16 6.577 -3.064 -1.738 1.00 0.00 O ATOM 0 H GLY A 16 10.423 -1.510 -0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.889 -2.769 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.500 -3.488 -1.210 1.00 0.00 H new ATOM 252 N LYS A 17 7.382 -2.291 0.217 1.00 0.00 N ATOM 253 CA LYS A 17 6.081 -2.271 0.870 1.00 0.00 C ATOM 254 C LYS A 17 5.190 -1.207 0.239 1.00 0.00 C ATOM 255 O LYS A 17 3.963 -1.285 0.310 1.00 0.00 O ATOM 256 CB LYS A 17 6.240 -2.011 2.373 1.00 0.00 C ATOM 257 CG LYS A 17 6.191 -0.539 2.752 1.00 0.00 C ATOM 258 CD LYS A 17 6.825 -0.289 4.110 1.00 0.00 C ATOM 259 CE LYS A 17 6.621 1.148 4.562 1.00 0.00 C ATOM 260 NZ LYS A 17 5.198 1.427 4.898 1.00 0.00 N ATOM 0 H LYS A 17 8.154 -1.978 0.805 1.00 0.00 H new ATOM 0 HA LYS A 17 5.610 -3.245 0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.452 -2.540 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.189 -2.430 2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.708 0.050 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.155 -0.201 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.393 -0.968 4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.892 -0.509 4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.245 1.347 5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.948 1.826 3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.134 2.325 5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.641 1.495 4.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.823 0.657 5.488 1.00 0.00 H new ATOM 274 N GLY A 18 5.820 -0.214 -0.384 1.00 0.00 N ATOM 275 CA GLY A 18 5.075 0.851 -1.026 1.00 0.00 C ATOM 276 C GLY A 18 4.254 0.349 -2.195 1.00 0.00 C ATOM 277 O GLY A 18 3.050 0.591 -2.266 1.00 0.00 O ATOM 0 H GLY A 18 6.834 -0.130 -0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.416 1.322 -0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.767 1.618 -1.373 1.00 0.00 H new ATOM 281 N LEU A 19 4.906 -0.362 -3.111 1.00 0.00 N ATOM 282 CA LEU A 19 4.222 -0.906 -4.277 1.00 0.00 C ATOM 283 C LEU A 19 3.140 -1.890 -3.844 1.00 0.00 C ATOM 284 O LEU A 19 2.055 -1.939 -4.426 1.00 0.00 O ATOM 285 CB LEU A 19 5.220 -1.591 -5.217 1.00 0.00 C ATOM 286 CG LEU A 19 5.813 -2.905 -4.700 1.00 0.00 C ATOM 287 CD1 LEU A 19 5.546 -4.035 -5.681 1.00 0.00 C ATOM 288 CD2 LEU A 19 7.307 -2.755 -4.454 1.00 0.00 C ATOM 0 H LEU A 19 5.903 -0.573 -3.068 1.00 0.00 H new ATOM 0 HA LEU A 19 3.751 -0.083 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.723 -1.785 -6.168 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.037 -0.898 -5.420 1.00 0.00 H new ATOM 0 HG LEU A 19 5.330 -3.151 -3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.975 -4.960 -5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.471 -4.159 -5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.001 -3.797 -6.643 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.712 -3.698 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.804 -2.485 -5.386 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.477 -1.974 -3.713 1.00 0.00 H new ATOM 300 N ARG A 20 3.436 -2.661 -2.803 1.00 0.00 N ATOM 301 CA ARG A 20 2.482 -3.627 -2.284 1.00 0.00 C ATOM 302 C ARG A 20 1.374 -2.904 -1.535 1.00 0.00 C ATOM 303 O ARG A 20 0.260 -3.410 -1.405 1.00 0.00 O ATOM 304 CB ARG A 20 3.179 -4.636 -1.366 1.00 0.00 C ATOM 305 CG ARG A 20 2.720 -6.074 -1.571 1.00 0.00 C ATOM 306 CD ARG A 20 2.508 -6.390 -3.044 1.00 0.00 C ATOM 307 NE ARG A 20 2.905 -7.755 -3.378 1.00 0.00 N ATOM 308 CZ ARG A 20 2.108 -8.808 -3.235 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.882 -8.652 -2.754 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.534 -10.017 -3.571 1.00 0.00 N ATOM 0 H ARG A 20 4.326 -2.634 -2.306 1.00 0.00 H new ATOM 0 HA ARG A 20 2.047 -4.175 -3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.255 -4.581 -1.532 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.001 -4.352 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.462 -6.756 -1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.792 -6.241 -1.025 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.457 -6.247 -3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.081 -5.688 -3.650 1.00 0.00 H new ATOM 0 HE ARG A 20 3.846 -7.908 -3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.551 -7.723 -2.494 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.270 -9.461 -2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.477 -10.141 -3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.919 -10.823 -3.460 1.00 0.00 H new ATOM 324 N ALA A 21 1.684 -1.701 -1.062 1.00 0.00 N ATOM 325 CA ALA A 21 0.707 -0.897 -0.349 1.00 0.00 C ATOM 326 C ALA A 21 -0.393 -0.467 -1.304 1.00 0.00 C ATOM 327 O ALA A 21 -1.562 -0.401 -0.934 1.00 0.00 O ATOM 328 CB ALA A 21 1.371 0.311 0.294 1.00 0.00 C ATOM 0 H ALA A 21 2.601 -1.266 -1.161 1.00 0.00 H new ATOM 0 HA ALA A 21 0.267 -1.496 0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.621 0.900 0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.132 -0.024 0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.836 0.925 -0.478 1.00 0.00 H new ATOM 334 N ILE A 22 -0.013 -0.208 -2.550 1.00 0.00 N ATOM 335 CA ILE A 22 -0.978 0.173 -3.565 1.00 0.00 C ATOM 336 C ILE A 22 -1.830 -1.037 -3.906 1.00 0.00 C ATOM 337 O ILE A 22 -3.019 -0.922 -4.201 1.00 0.00 O ATOM 338 CB ILE A 22 -0.291 0.691 -4.842 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.760 1.749 -4.497 1.00 0.00 C ATOM 340 CG2 ILE A 22 -1.324 1.252 -5.804 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.238 2.856 -3.606 1.00 0.00 C ATOM 0 H ILE A 22 0.952 -0.255 -2.877 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.593 0.981 -3.169 1.00 0.00 H new ATOM 0 HB ILE A 22 0.215 -0.143 -5.327 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.603 1.264 -4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.140 2.186 -5.420 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.825 1.615 -6.703 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.033 0.469 -6.074 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.856 2.075 -5.327 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.038 3.568 -3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.585 3.367 -4.105 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.115 2.431 -2.666 1.00 0.00 H new ATOM 353 N ASN A 23 -1.198 -2.204 -3.842 1.00 0.00 N ATOM 354 CA ASN A 23 -1.870 -3.464 -4.120 1.00 0.00 C ATOM 355 C ASN A 23 -2.963 -3.717 -3.102 1.00 0.00 C ATOM 356 O ASN A 23 -4.144 -3.788 -3.438 1.00 0.00 O ATOM 357 CB ASN A 23 -0.845 -4.604 -4.118 1.00 0.00 C ATOM 358 CG ASN A 23 -1.093 -5.673 -3.063 1.00 0.00 C ATOM 359 OD1 ASN A 23 -2.027 -6.467 -3.178 1.00 0.00 O ATOM 360 ND2 ASN A 23 -0.257 -5.695 -2.032 1.00 0.00 N ATOM 0 H ASN A 23 -0.212 -2.301 -3.598 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.336 -3.413 -5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.842 -5.075 -5.101 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.148 -4.183 -3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.375 -6.389 -1.294 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.504 -5.018 -1.978 1.00 0.00 H new ATOM 367 N ILE A 24 -2.556 -3.828 -1.852 1.00 0.00 N ATOM 368 CA ILE A 24 -3.495 -4.041 -0.779 1.00 0.00 C ATOM 369 C ILE A 24 -4.573 -2.983 -0.879 1.00 0.00 C ATOM 370 O ILE A 24 -5.701 -3.170 -0.423 1.00 0.00 O ATOM 371 CB ILE A 24 -2.811 -3.959 0.594 1.00 0.00 C ATOM 372 CG1 ILE A 24 -1.994 -2.671 0.702 1.00 0.00 C ATOM 373 CG2 ILE A 24 -1.927 -5.176 0.821 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.826 -1.460 1.060 1.00 0.00 C ATOM 0 H ILE A 24 -1.580 -3.774 -1.559 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.922 -5.040 -0.872 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.580 -3.946 1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.217 -2.804 1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.490 -2.489 -0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.450 -5.102 1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.535 -6.080 0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.162 -5.219 0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.183 -0.582 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.586 -1.302 0.295 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.309 -1.622 2.023 1.00 0.00 H new ATOM 386 N ALA A 25 -4.207 -1.870 -1.510 1.00 0.00 N ATOM 387 CA ALA A 25 -5.125 -0.775 -1.710 1.00 0.00 C ATOM 388 C ALA A 25 -6.060 -1.098 -2.863 1.00 0.00 C ATOM 389 O ALA A 25 -7.220 -0.687 -2.874 1.00 0.00 O ATOM 390 CB ALA A 25 -4.369 0.518 -1.975 1.00 0.00 C ATOM 0 H ALA A 25 -3.274 -1.712 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.715 -0.637 -0.804 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.080 1.331 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.729 0.746 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.756 0.404 -2.869 1.00 0.00 H new ATOM 396 N SER A 26 -5.547 -1.859 -3.829 1.00 0.00 N ATOM 397 CA SER A 26 -6.344 -2.258 -4.980 1.00 0.00 C ATOM 398 C SER A 26 -7.398 -3.271 -4.556 1.00 0.00 C ATOM 399 O SER A 26 -8.525 -3.257 -5.052 1.00 0.00 O ATOM 400 CB SER A 26 -5.451 -2.849 -6.073 1.00 0.00 C ATOM 401 OG SER A 26 -5.271 -1.930 -7.137 1.00 0.00 O ATOM 0 H SER A 26 -4.589 -2.208 -3.835 1.00 0.00 H new ATOM 0 HA SER A 26 -6.842 -1.376 -5.383 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.482 -3.116 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.897 -3.768 -6.454 1.00 0.00 H new ATOM 0 HG SER A 26 -4.695 -2.331 -7.822 1.00 0.00 H new ATOM 407 N THR A 27 -7.028 -4.138 -3.619 1.00 0.00 N ATOM 408 CA THR A 27 -7.948 -5.145 -3.110 1.00 0.00 C ATOM 409 C THR A 27 -9.043 -4.478 -2.290 1.00 0.00 C ATOM 410 O THR A 27 -10.221 -4.811 -2.416 1.00 0.00 O ATOM 411 CB THR A 27 -7.202 -6.170 -2.256 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.838 -6.241 -2.631 1.00 0.00 O ATOM 413 CG2 THR A 27 -7.779 -7.565 -2.357 1.00 0.00 C ATOM 0 H THR A 27 -6.099 -4.162 -3.198 1.00 0.00 H new ATOM 0 HA THR A 27 -8.400 -5.664 -3.955 1.00 0.00 H new ATOM 0 HB THR A 27 -7.310 -5.822 -1.229 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.379 -6.901 -2.071 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.204 -8.243 -1.727 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.817 -7.554 -2.025 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.733 -7.904 -3.392 1.00 0.00 H new ATOM 421 N ALA A 28 -8.643 -3.520 -1.461 1.00 0.00 N ATOM 422 CA ALA A 28 -9.589 -2.788 -0.632 1.00 0.00 C ATOM 423 C ALA A 28 -10.678 -2.173 -1.499 1.00 0.00 C ATOM 424 O ALA A 28 -11.801 -1.955 -1.045 1.00 0.00 O ATOM 425 CB ALA A 28 -8.872 -1.712 0.168 1.00 0.00 C ATOM 0 H ALA A 28 -7.671 -3.234 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 28 -10.053 -3.483 0.068 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.594 -1.174 0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.122 -2.175 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.385 -1.015 -0.514 1.00 0.00 H new ATOM 431 N ASN A 29 -10.337 -1.907 -2.758 1.00 0.00 N ATOM 432 CA ASN A 29 -11.289 -1.331 -3.697 1.00 0.00 C ATOM 433 C ASN A 29 -12.395 -2.332 -3.996 1.00 0.00 C ATOM 434 O ASN A 29 -13.579 -2.046 -3.810 1.00 0.00 O ATOM 435 CB ASN A 29 -10.584 -0.919 -4.989 1.00 0.00 C ATOM 436 CG ASN A 29 -10.676 0.573 -5.245 1.00 0.00 C ATOM 437 OD1 ASN A 29 -11.309 1.012 -6.205 1.00 0.00 O ATOM 438 ND2 ASN A 29 -10.043 1.360 -4.383 1.00 0.00 N ATOM 0 H ASN A 29 -9.411 -2.081 -3.148 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.729 -0.441 -3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.536 -1.212 -4.937 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.025 -1.457 -5.828 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.069 2.373 -4.503 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.530 0.952 -3.601 1.00 0.00 H new ATOM 445 N ASP A 30 -11.997 -3.517 -4.442 1.00 0.00 N ATOM 446 CA ASP A 30 -12.950 -4.572 -4.746 1.00 0.00 C ATOM 447 C ASP A 30 -13.827 -4.833 -3.530 1.00 0.00 C ATOM 448 O ASP A 30 -15.021 -5.104 -3.654 1.00 0.00 O ATOM 449 CB ASP A 30 -12.222 -5.854 -5.156 1.00 0.00 C ATOM 450 CG ASP A 30 -12.889 -6.545 -6.329 1.00 0.00 C ATOM 451 OD1 ASP A 30 -13.647 -5.874 -7.060 1.00 0.00 O ATOM 452 OD2 ASP A 30 -12.654 -7.758 -6.515 1.00 0.00 O ATOM 0 H ASP A 30 -11.022 -3.769 -4.600 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.575 -4.253 -5.580 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.191 -5.616 -5.416 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.187 -6.537 -4.307 1.00 0.00 H new ATOM 457 N VAL A 31 -13.222 -4.729 -2.350 1.00 0.00 N ATOM 458 CA VAL A 31 -13.942 -4.931 -1.101 1.00 0.00 C ATOM 459 C VAL A 31 -15.148 -4.007 -1.039 1.00 0.00 C ATOM 460 O VAL A 31 -16.248 -4.421 -0.674 1.00 0.00 O ATOM 461 CB VAL A 31 -13.039 -4.666 0.119 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.818 -4.840 1.413 1.00 0.00 C ATOM 463 CG2 VAL A 31 -11.824 -5.580 0.094 1.00 0.00 C ATOM 0 H VAL A 31 -12.233 -4.506 -2.235 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.268 -5.971 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.691 -3.634 0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -13.161 -4.648 2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.651 -4.138 1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.200 -5.859 1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.199 -5.378 0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.150 -6.620 0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.251 -5.399 -0.815 1.00 0.00 H new ATOM 473 N PHE A 32 -14.931 -2.752 -1.416 1.00 0.00 N ATOM 474 CA PHE A 32 -15.998 -1.762 -1.423 1.00 0.00 C ATOM 475 C PHE A 32 -17.135 -2.225 -2.324 1.00 0.00 C ATOM 476 O PHE A 32 -18.310 -2.040 -2.010 1.00 0.00 O ATOM 477 CB PHE A 32 -15.467 -0.410 -1.904 1.00 0.00 C ATOM 478 CG PHE A 32 -15.771 0.722 -0.967 1.00 0.00 C ATOM 479 CD1 PHE A 32 -15.341 0.684 0.349 1.00 0.00 C ATOM 480 CD2 PHE A 32 -16.486 1.826 -1.403 1.00 0.00 C ATOM 481 CE1 PHE A 32 -15.618 1.726 1.214 1.00 0.00 C ATOM 482 CE2 PHE A 32 -16.766 2.871 -0.544 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.332 2.821 0.766 1.00 0.00 C ATOM 0 H PHE A 32 -14.025 -2.397 -1.721 1.00 0.00 H new ATOM 0 HA PHE A 32 -16.374 -1.649 -0.406 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -14.388 -0.480 -2.038 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -15.896 -0.187 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -14.783 -0.170 0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -16.828 1.870 -2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -15.277 1.684 2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -17.324 3.726 -0.897 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.550 3.637 1.439 1.00 0.00 H new ATOM 493 N ASN A 33 -16.769 -2.837 -3.445 1.00 0.00 N ATOM 494 CA ASN A 33 -17.751 -3.341 -4.397 1.00 0.00 C ATOM 495 C ASN A 33 -18.465 -4.566 -3.835 1.00 0.00 C ATOM 496 O ASN A 33 -19.537 -4.944 -4.307 1.00 0.00 O ATOM 497 CB ASN A 33 -17.072 -3.692 -5.722 1.00 0.00 C ATOM 498 CG ASN A 33 -17.218 -2.592 -6.756 1.00 0.00 C ATOM 499 OD1 ASN A 33 -18.275 -2.433 -7.366 1.00 0.00 O ATOM 500 ND2 ASN A 33 -16.151 -1.827 -6.959 1.00 0.00 N ATOM 0 H ASN A 33 -15.799 -2.996 -3.716 1.00 0.00 H new ATOM 0 HA ASN A 33 -18.490 -2.559 -4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.013 -3.883 -5.545 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -17.501 -4.614 -6.114 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -16.188 -1.072 -7.644 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -15.295 -1.995 -6.430 1.00 0.00 H new ATOM 507 N PHE A 34 -17.864 -5.179 -2.819 1.00 0.00 N ATOM 508 CA PHE A 34 -18.443 -6.358 -2.186 1.00 0.00 C ATOM 509 C PHE A 34 -19.473 -5.953 -1.138 1.00 0.00 C ATOM 510 O PHE A 34 -20.384 -6.717 -0.819 1.00 0.00 O ATOM 511 CB PHE A 34 -17.347 -7.209 -1.541 1.00 0.00 C ATOM 512 CG PHE A 34 -16.586 -8.052 -2.523 1.00 0.00 C ATOM 513 CD1 PHE A 34 -16.434 -7.640 -3.837 1.00 0.00 C ATOM 514 CD2 PHE A 34 -16.024 -9.258 -2.134 1.00 0.00 C ATOM 515 CE1 PHE A 34 -15.735 -8.414 -4.744 1.00 0.00 C ATOM 516 CE2 PHE A 34 -15.324 -10.036 -3.036 1.00 0.00 C ATOM 517 CZ PHE A 34 -15.179 -9.614 -4.343 1.00 0.00 C ATOM 0 H PHE A 34 -16.976 -4.878 -2.417 1.00 0.00 H new ATOM 0 HA PHE A 34 -18.941 -6.948 -2.955 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -16.649 -6.554 -1.020 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -17.797 -7.858 -0.790 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -16.867 -6.703 -4.156 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -16.135 -9.594 -1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -15.623 -8.081 -5.765 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -14.891 -10.973 -2.719 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.632 -10.220 -5.050 1.00 0.00 H new ATOM 527 N LEU A 35 -19.322 -4.743 -0.610 1.00 0.00 N ATOM 528 CA LEU A 35 -20.240 -4.228 0.399 1.00 0.00 C ATOM 529 C LEU A 35 -21.189 -3.204 -0.210 1.00 0.00 C ATOM 530 O LEU A 35 -22.408 -3.311 -0.068 1.00 0.00 O ATOM 531 CB LEU A 35 -19.462 -3.597 1.555 1.00 0.00 C ATOM 532 CG LEU A 35 -20.328 -3.017 2.675 1.00 0.00 C ATOM 533 CD1 LEU A 35 -21.090 -4.122 3.389 1.00 0.00 C ATOM 534 CD2 LEU A 35 -19.470 -2.235 3.658 1.00 0.00 C ATOM 0 H LEU A 35 -18.572 -4.100 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 35 -20.827 -5.062 0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -18.799 -4.350 1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -18.829 -2.804 1.157 1.00 0.00 H new ATOM 0 HG LEU A 35 -21.053 -2.334 2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -21.700 -3.690 4.182 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -21.734 -4.639 2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -20.383 -4.831 3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -20.101 -1.829 4.449 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -18.722 -2.897 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -18.971 -1.418 3.136 1.00 0.00 H new ATOM 546 N LYS A 36 -20.616 -2.219 -0.894 1.00 0.00 N ATOM 547 CA LYS A 36 -21.394 -1.164 -1.541 1.00 0.00 C ATOM 548 C LYS A 36 -22.686 -0.882 -0.782 1.00 0.00 C ATOM 549 O LYS A 36 -23.709 -1.523 -1.019 1.00 0.00 O ATOM 550 CB LYS A 36 -21.713 -1.550 -2.988 1.00 0.00 C ATOM 551 CG LYS A 36 -22.440 -2.878 -3.123 1.00 0.00 C ATOM 552 CD LYS A 36 -22.046 -3.603 -4.399 1.00 0.00 C ATOM 553 CE LYS A 36 -23.244 -3.823 -5.307 1.00 0.00 C ATOM 554 NZ LYS A 36 -23.239 -2.893 -6.469 1.00 0.00 N ATOM 0 H LYS A 36 -19.607 -2.128 -1.016 1.00 0.00 H new ATOM 0 HA LYS A 36 -20.791 -0.256 -1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -22.322 -0.766 -3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -20.783 -1.596 -3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -22.214 -3.507 -2.262 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -23.516 -2.707 -3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -21.288 -3.025 -4.928 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -21.596 -4.564 -4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -23.243 -4.852 -5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -24.162 -3.685 -4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -24.073 -3.076 -7.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -23.266 -1.911 -6.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -22.375 -3.042 -7.029 1.00 0.00 H new ATOM 568 N PRO A 37 -22.654 0.089 0.142 1.00 0.00 N ATOM 569 CA PRO A 37 -23.827 0.460 0.937 1.00 0.00 C ATOM 570 C PRO A 37 -24.988 0.925 0.063 1.00 0.00 C ATOM 571 O PRO A 37 -25.036 0.626 -1.131 1.00 0.00 O ATOM 572 CB PRO A 37 -23.326 1.607 1.825 1.00 0.00 C ATOM 573 CG PRO A 37 -22.071 2.090 1.178 1.00 0.00 C ATOM 574 CD PRO A 37 -21.476 0.901 0.481 1.00 0.00 C ATOM 0 HA PRO A 37 -24.215 -0.385 1.505 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -24.066 2.405 1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -23.137 1.263 2.842 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -22.281 2.891 0.470 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -21.381 2.493 1.919 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -20.918 1.193 -0.409 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -20.785 0.359 1.127 1.00 0.00 H new ATOM 582 N LYS A 38 -25.924 1.652 0.664 1.00 0.00 N ATOM 583 CA LYS A 38 -27.086 2.152 -0.061 1.00 0.00 C ATOM 584 C LYS A 38 -26.785 3.489 -0.733 1.00 0.00 C ATOM 585 O LYS A 38 -27.613 4.400 -0.722 1.00 0.00 O ATOM 586 CB LYS A 38 -28.275 2.300 0.889 1.00 0.00 C ATOM 587 CG LYS A 38 -29.083 1.024 1.052 1.00 0.00 C ATOM 588 CD LYS A 38 -28.469 0.106 2.097 1.00 0.00 C ATOM 589 CE LYS A 38 -28.198 -1.279 1.533 1.00 0.00 C ATOM 590 NZ LYS A 38 -29.341 -2.205 1.760 1.00 0.00 N ATOM 0 H LYS A 38 -25.900 1.908 1.651 1.00 0.00 H new ATOM 0 HA LYS A 38 -27.334 1.430 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -27.912 2.618 1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -28.929 3.090 0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -30.104 1.273 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -29.139 0.503 0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -27.538 0.540 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -29.140 0.027 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -27.999 -1.203 0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -27.301 -1.690 1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -29.116 -3.139 1.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -29.515 -2.298 2.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -30.192 -1.826 1.297 1.00 0.00 H new ATOM 604 N LYS A 39 -25.598 3.597 -1.319 1.00 0.00 N ATOM 605 CA LYS A 39 -25.187 4.820 -2.001 1.00 0.00 C ATOM 606 C LYS A 39 -25.583 6.055 -1.199 1.00 0.00 C ATOM 607 O LYS A 39 -26.280 6.937 -1.702 1.00 0.00 O ATOM 608 CB LYS A 39 -25.812 4.883 -3.394 1.00 0.00 C ATOM 609 CG LYS A 39 -25.618 3.611 -4.202 1.00 0.00 C ATOM 610 CD LYS A 39 -24.169 3.153 -4.176 1.00 0.00 C ATOM 611 CE LYS A 39 -24.012 1.770 -4.785 1.00 0.00 C ATOM 612 NZ LYS A 39 -23.859 1.828 -6.265 1.00 0.00 N ATOM 0 H LYS A 39 -24.902 2.852 -1.336 1.00 0.00 H new ATOM 0 HA LYS A 39 -24.101 4.805 -2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -26.879 5.083 -3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -25.379 5.721 -3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -26.257 2.824 -3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -25.929 3.782 -5.233 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -23.551 3.865 -4.723 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -23.808 3.142 -3.148 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -23.142 1.278 -4.349 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -24.881 1.162 -4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -23.755 0.864 -6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -24.700 2.274 -6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -23.015 2.387 -6.505 1.00 0.00 H new ATOM 626 N ARG A 40 -25.133 6.112 0.049 1.00 0.00 N ATOM 627 CA ARG A 40 -25.439 7.239 0.922 1.00 0.00 C ATOM 628 C ARG A 40 -24.395 7.367 2.028 1.00 0.00 C ATOM 629 O ARG A 40 -24.652 7.966 3.072 1.00 0.00 O ATOM 630 CB ARG A 40 -26.832 7.075 1.533 1.00 0.00 C ATOM 631 CG ARG A 40 -26.928 5.936 2.535 1.00 0.00 C ATOM 632 CD ARG A 40 -28.270 5.226 2.446 1.00 0.00 C ATOM 633 NE ARG A 40 -29.281 5.854 3.291 1.00 0.00 N ATOM 634 CZ ARG A 40 -30.506 5.366 3.456 1.00 0.00 C ATOM 635 NH1 ARG A 40 -30.869 4.256 2.828 1.00 0.00 N ATOM 636 NH2 ARG A 40 -31.370 5.989 4.247 1.00 0.00 N ATOM 0 H ARG A 40 -24.555 5.390 0.479 1.00 0.00 H new ATOM 0 HA ARG A 40 -25.420 8.149 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -27.115 8.005 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -27.553 6.905 0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -26.125 5.222 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -26.787 6.325 3.544 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -28.612 5.227 1.411 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -28.148 4.184 2.741 1.00 0.00 H new ATOM 0 HE ARG A 40 -29.034 6.714 3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -30.208 3.776 2.218 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -31.809 3.882 2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -31.094 6.844 4.730 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -32.310 5.613 4.372 1.00 0.00 H new ATOM 650 N LYS A 41 -23.217 6.798 1.790 1.00 0.00 N ATOM 651 CA LYS A 41 -22.132 6.845 2.763 1.00 0.00 C ATOM 652 C LYS A 41 -20.861 7.404 2.131 1.00 0.00 C ATOM 653 O LYS A 41 -19.830 6.733 2.093 1.00 0.00 O ATOM 654 CB LYS A 41 -21.863 5.448 3.322 1.00 0.00 C ATOM 655 CG LYS A 41 -22.366 5.257 4.742 1.00 0.00 C ATOM 656 CD LYS A 41 -23.764 4.661 4.763 1.00 0.00 C ATOM 657 CE LYS A 41 -24.219 4.359 6.181 1.00 0.00 C ATOM 658 NZ LYS A 41 -25.683 4.571 6.353 1.00 0.00 N ATOM 0 H LYS A 41 -22.990 6.298 0.930 1.00 0.00 H new ATOM 0 HA LYS A 41 -22.433 7.504 3.577 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -22.336 4.709 2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -20.791 5.255 3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -21.683 4.605 5.286 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -22.371 6.216 5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -24.463 5.354 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -23.779 3.745 4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -23.970 3.327 6.430 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -23.676 4.995 6.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -25.952 4.354 7.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -25.918 5.562 6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -26.203 3.945 5.705 1.00 0.00 H new ATOM 672 N ALA A 42 -20.942 8.634 1.637 1.00 0.00 N ATOM 673 CA ALA A 42 -19.797 9.280 1.006 1.00 0.00 C ATOM 674 C ALA A 42 -20.060 10.764 0.776 1.00 0.00 C ATOM 675 O ALA A 42 -19.269 11.589 1.280 1.00 0.00 O ATOM 676 CB ALA A 42 -19.463 8.590 -0.308 1.00 0.00 C ATOM 677 OXT ALA A 42 -21.053 11.090 0.092 1.00 0.00 O ATOM 0 H ALA A 42 -21.788 9.204 1.661 1.00 0.00 H new ATOM 0 HA ALA A 42 -18.944 9.191 1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -18.607 9.081 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -19.223 7.544 -0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -20.320 8.650 -0.979 1.00 0.00 H new TER 683 ALA A 42