USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 LYS NZ :NH3+ -161:sc= 0.287 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot -29:sc= 0.298 USER MOD Set 2.1: A 1 GLY N :NH3+ -119:sc= 0.15 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot 150:sc= -0.267 USER MOD Single : A 5 SER OG : rot 79:sc= 0.875 USER MOD Single : A 7 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000993) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.333 -10.196 11.553 1.00 0.00 N ATOM 2 CA GLY A 1 13.187 -10.366 10.388 1.00 0.00 C ATOM 3 C GLY A 1 12.965 -9.230 9.422 1.00 0.00 C ATOM 4 O GLY A 1 11.922 -8.598 9.487 1.00 0.00 O ATOM 0 H1 GLY A 1 12.922 -10.106 12.405 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.756 -9.338 11.438 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.709 -11.022 11.650 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.233 -10.396 10.694 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.969 -11.317 9.902 1.00 0.00 H new ATOM 8 N ILE A 2 13.929 -8.966 8.510 1.00 0.00 N ATOM 9 CA ILE A 2 13.731 -7.913 7.515 1.00 0.00 C ATOM 10 C ILE A 2 12.874 -8.514 6.427 1.00 0.00 C ATOM 11 O ILE A 2 11.816 -7.973 6.149 1.00 0.00 O ATOM 12 CB ILE A 2 15.072 -7.339 6.964 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.885 -6.697 8.131 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.792 -6.318 5.824 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.299 -6.206 7.718 1.00 0.00 C ATOM 0 H ILE A 2 14.822 -9.456 8.450 1.00 0.00 H new ATOM 0 HA ILE A 2 13.240 -7.051 7.967 1.00 0.00 H new ATOM 0 HB ILE A 2 15.670 -8.145 6.539 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.322 -5.855 8.533 1.00 0.00 H new ATOM 0 HG13 ILE A 2 15.985 -7.426 8.935 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.736 -5.925 5.448 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.257 -6.814 5.014 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.186 -5.499 6.210 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.801 -5.773 8.583 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.882 -7.048 7.345 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.208 -5.452 6.936 1.00 0.00 H new ATOM 27 N LEU A 3 13.300 -9.636 5.801 1.00 0.00 N ATOM 28 CA LEU A 3 12.487 -10.226 4.739 1.00 0.00 C ATOM 29 C LEU A 3 11.080 -10.469 5.230 1.00 0.00 C ATOM 30 O LEU A 3 10.160 -10.333 4.439 1.00 0.00 O ATOM 31 CB LEU A 3 13.131 -11.500 4.114 1.00 0.00 C ATOM 32 CG LEU A 3 13.200 -12.747 5.053 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.904 -13.608 4.991 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.410 -13.644 4.667 1.00 0.00 C ATOM 0 H LEU A 3 14.169 -10.127 6.009 1.00 0.00 H new ATOM 0 HA LEU A 3 12.440 -9.505 3.923 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.568 -11.770 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.142 -11.254 3.791 1.00 0.00 H new ATOM 0 HG LEU A 3 13.312 -12.368 6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.002 -14.462 5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.050 -13.003 5.297 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.751 -13.962 3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.447 -14.509 5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.300 -13.980 3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.333 -13.072 4.765 1.00 0.00 H new ATOM 46 N SER A 4 10.878 -10.817 6.524 1.00 0.00 N ATOM 47 CA SER A 4 9.517 -11.024 7.008 1.00 0.00 C ATOM 48 C SER A 4 8.766 -9.718 6.925 1.00 0.00 C ATOM 49 O SER A 4 7.679 -9.690 6.370 1.00 0.00 O ATOM 50 CB SER A 4 9.482 -11.551 8.464 1.00 0.00 C ATOM 51 OG SER A 4 10.090 -10.582 9.332 1.00 0.00 O ATOM 0 H SER A 4 11.615 -10.953 7.216 1.00 0.00 H new ATOM 0 HA SER A 4 9.049 -11.782 6.380 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.453 -11.737 8.771 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.012 -12.501 8.532 1.00 0.00 H new ATOM 0 HG SER A 4 9.679 -10.635 10.220 1.00 0.00 H new ATOM 57 N SER A 5 9.342 -8.624 7.471 1.00 0.00 N ATOM 58 CA SER A 5 8.665 -7.332 7.407 1.00 0.00 C ATOM 59 C SER A 5 8.352 -6.958 5.976 1.00 0.00 C ATOM 60 O SER A 5 7.259 -6.481 5.716 1.00 0.00 O ATOM 61 CB SER A 5 9.543 -6.219 8.034 1.00 0.00 C ATOM 62 OG SER A 5 9.872 -6.603 9.380 1.00 0.00 O ATOM 0 H SER A 5 10.245 -8.617 7.944 1.00 0.00 H new ATOM 0 HA SER A 5 7.736 -7.423 7.969 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.451 -6.077 7.448 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.010 -5.268 8.031 1.00 0.00 H new ATOM 0 HG SER A 5 10.596 -7.263 9.364 1.00 0.00 H new ATOM 68 N PHE A 6 9.303 -7.163 5.035 1.00 0.00 N ATOM 69 CA PHE A 6 9.057 -6.763 3.652 1.00 0.00 C ATOM 70 C PHE A 6 7.973 -7.642 3.077 1.00 0.00 C ATOM 71 O PHE A 6 6.925 -7.116 2.741 1.00 0.00 O ATOM 72 CB PHE A 6 10.320 -6.782 2.743 1.00 0.00 C ATOM 73 CG PHE A 6 11.092 -5.454 2.838 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.720 -5.081 4.032 1.00 0.00 C ATOM 75 CD2 PHE A 6 11.171 -4.594 1.734 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.399 -3.863 4.130 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.853 -3.378 1.827 1.00 0.00 C ATOM 78 CZ PHE A 6 12.468 -3.009 3.026 1.00 0.00 C ATOM 0 H PHE A 6 10.213 -7.589 5.209 1.00 0.00 H new ATOM 0 HA PHE A 6 8.742 -5.720 3.674 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.970 -7.606 3.036 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.025 -6.961 1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.680 -5.741 4.886 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.700 -4.874 0.803 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.871 -3.582 5.060 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.905 -2.722 0.970 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.994 -2.069 3.099 1.00 0.00 H new ATOM 88 N LYS A 7 8.171 -8.972 2.936 1.00 0.00 N ATOM 89 CA LYS A 7 7.131 -9.772 2.286 1.00 0.00 C ATOM 90 C LYS A 7 5.805 -9.562 2.979 1.00 0.00 C ATOM 91 O LYS A 7 4.784 -9.621 2.315 1.00 0.00 O ATOM 92 CB LYS A 7 7.499 -11.273 2.095 1.00 0.00 C ATOM 93 CG LYS A 7 7.384 -12.179 3.357 1.00 0.00 C ATOM 94 CD LYS A 7 5.929 -12.625 3.692 1.00 0.00 C ATOM 95 CE LYS A 7 5.866 -13.845 4.655 1.00 0.00 C ATOM 96 NZ LYS A 7 6.595 -13.626 5.925 1.00 0.00 N ATOM 0 H LYS A 7 8.996 -9.484 3.247 1.00 0.00 H new ATOM 0 HA LYS A 7 7.041 -9.407 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.856 -11.686 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.523 -11.330 1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.000 -13.067 3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.794 -11.644 4.213 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.394 -11.788 4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.411 -12.874 2.766 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.823 -14.071 4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.281 -14.718 4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.501 -14.468 6.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.601 -13.456 5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.196 -12.801 6.417 1.00 0.00 H new ATOM 110 N GLY A 8 5.779 -9.297 4.305 1.00 0.00 N ATOM 111 CA GLY A 8 4.504 -9.029 4.964 1.00 0.00 C ATOM 112 C GLY A 8 3.862 -7.780 4.408 1.00 0.00 C ATOM 113 O GLY A 8 2.694 -7.827 4.054 1.00 0.00 O ATOM 0 H GLY A 8 6.599 -9.266 4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.834 -9.878 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.661 -8.915 6.037 1.00 0.00 H new ATOM 117 N VAL A 9 4.609 -6.652 4.345 1.00 0.00 N ATOM 118 CA VAL A 9 4.021 -5.379 3.917 1.00 0.00 C ATOM 119 C VAL A 9 4.315 -5.124 2.453 1.00 0.00 C ATOM 120 O VAL A 9 3.386 -4.949 1.679 1.00 0.00 O ATOM 121 CB VAL A 9 4.552 -4.217 4.812 1.00 0.00 C ATOM 122 CG1 VAL A 9 3.976 -2.847 4.355 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.200 -4.478 6.304 1.00 0.00 C ATOM 0 H VAL A 9 5.600 -6.606 4.582 1.00 0.00 H new ATOM 0 HA VAL A 9 2.939 -5.431 4.034 1.00 0.00 H new ATOM 0 HB VAL A 9 5.636 -4.180 4.706 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.364 -2.057 4.998 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.271 -2.654 3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.888 -2.869 4.423 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.577 -3.658 6.916 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.118 -4.546 6.416 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.658 -5.413 6.628 1.00 0.00 H new ATOM 133 N ALA A 10 5.607 -5.084 2.060 1.00 0.00 N ATOM 134 CA ALA A 10 5.969 -4.726 0.691 1.00 0.00 C ATOM 135 C ALA A 10 5.236 -5.529 -0.361 1.00 0.00 C ATOM 136 O ALA A 10 5.021 -4.987 -1.433 1.00 0.00 O ATOM 137 CB ALA A 10 7.491 -4.902 0.440 1.00 0.00 C ATOM 0 H ALA A 10 6.398 -5.293 2.669 1.00 0.00 H new ATOM 0 HA ALA A 10 5.677 -3.680 0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.724 -4.627 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.049 -4.261 1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.770 -5.942 0.609 1.00 0.00 H new ATOM 143 N LYS A 11 4.860 -6.806 -0.110 1.00 0.00 N ATOM 144 CA LYS A 11 4.239 -7.603 -1.171 1.00 0.00 C ATOM 145 C LYS A 11 3.133 -6.867 -1.899 1.00 0.00 C ATOM 146 O LYS A 11 3.052 -7.016 -3.109 1.00 0.00 O ATOM 147 CB LYS A 11 3.708 -8.985 -0.690 1.00 0.00 C ATOM 148 CG LYS A 11 2.534 -8.886 0.324 1.00 0.00 C ATOM 149 CD LYS A 11 2.064 -10.297 0.778 1.00 0.00 C ATOM 150 CE LYS A 11 0.951 -10.209 1.857 1.00 0.00 C ATOM 151 NZ LYS A 11 0.511 -11.553 2.296 1.00 0.00 N ATOM 0 H LYS A 11 4.973 -7.283 0.784 1.00 0.00 H new ATOM 0 HA LYS A 11 5.057 -7.782 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.380 -9.560 -1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.527 -9.539 -0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.848 -8.307 1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.701 -8.351 -0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.693 -10.852 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.913 -10.854 1.175 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.319 -9.647 2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.099 -9.659 1.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.233 -11.457 3.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.137 -12.079 1.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.319 -12.068 2.699 1.00 0.00 H new ATOM 165 N GLY A 12 2.280 -6.076 -1.202 1.00 0.00 N ATOM 166 CA GLY A 12 1.184 -5.374 -1.876 1.00 0.00 C ATOM 167 C GLY A 12 1.480 -3.900 -2.024 1.00 0.00 C ATOM 168 O GLY A 12 0.550 -3.109 -1.977 1.00 0.00 O ATOM 0 H GLY A 12 2.335 -5.917 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.019 -5.814 -2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.262 -5.506 -1.309 1.00 0.00 H new ATOM 172 N VAL A 13 2.760 -3.505 -2.213 1.00 0.00 N ATOM 173 CA VAL A 13 3.084 -2.082 -2.298 1.00 0.00 C ATOM 174 C VAL A 13 2.513 -1.475 -3.557 1.00 0.00 C ATOM 175 O VAL A 13 1.995 -0.374 -3.473 1.00 0.00 O ATOM 176 CB VAL A 13 4.614 -1.790 -2.185 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.444 -2.304 -3.397 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.889 -0.272 -1.989 1.00 0.00 C ATOM 0 H VAL A 13 3.555 -4.137 -2.306 1.00 0.00 H new ATOM 0 HA VAL A 13 2.617 -1.610 -1.434 1.00 0.00 H new ATOM 0 HB VAL A 13 4.941 -2.346 -1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.496 -2.064 -3.245 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.327 -3.384 -3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.090 -1.824 -4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.963 -0.104 -1.914 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.493 0.282 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.403 0.071 -1.075 1.00 0.00 H new ATOM 188 N ALA A 14 2.597 -2.144 -4.729 1.00 0.00 N ATOM 189 CA ALA A 14 2.227 -1.479 -5.979 1.00 0.00 C ATOM 190 C ALA A 14 0.907 -0.748 -5.865 1.00 0.00 C ATOM 191 O ALA A 14 0.864 0.444 -6.129 1.00 0.00 O ATOM 192 CB ALA A 14 2.165 -2.476 -7.167 1.00 0.00 C ATOM 0 H ALA A 14 2.908 -3.111 -4.827 1.00 0.00 H new ATOM 0 HA ALA A 14 3.012 -0.748 -6.174 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.887 -1.942 -8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.142 -2.941 -7.303 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.423 -3.246 -6.957 1.00 0.00 H new ATOM 198 N LYS A 15 -0.182 -1.444 -5.468 1.00 0.00 N ATOM 199 CA LYS A 15 -1.482 -0.781 -5.361 1.00 0.00 C ATOM 200 C LYS A 15 -1.558 0.021 -4.082 1.00 0.00 C ATOM 201 O LYS A 15 -1.952 1.176 -4.124 1.00 0.00 O ATOM 202 CB LYS A 15 -2.635 -1.825 -5.386 1.00 0.00 C ATOM 203 CG LYS A 15 -4.037 -1.169 -5.234 1.00 0.00 C ATOM 204 CD LYS A 15 -5.167 -2.230 -5.335 1.00 0.00 C ATOM 205 CE LYS A 15 -6.564 -1.603 -5.077 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.646 -2.608 -5.189 1.00 0.00 N ATOM 0 H LYS A 15 -0.181 -2.435 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.591 -0.112 -6.214 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.597 -2.381 -6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.486 -2.546 -4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.100 -0.657 -4.274 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.174 -0.413 -6.008 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.150 -2.688 -6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.986 -3.026 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.584 -1.156 -4.083 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.739 -0.799 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.555 -2.124 -5.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.456 -3.235 -5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.688 -3.172 -4.316 1.00 0.00 H new ATOM 220 N ASP A 16 -1.211 -0.589 -2.925 1.00 0.00 N ATOM 221 CA ASP A 16 -1.483 0.068 -1.647 1.00 0.00 C ATOM 222 C ASP A 16 -0.667 1.329 -1.454 1.00 0.00 C ATOM 223 O ASP A 16 -1.085 2.152 -0.656 1.00 0.00 O ATOM 224 CB ASP A 16 -1.267 -0.912 -0.459 1.00 0.00 C ATOM 225 CG ASP A 16 -1.915 -0.486 0.836 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.620 0.559 0.868 1.00 0.00 O ATOM 227 OD2 ASP A 16 -1.732 -1.217 1.848 1.00 0.00 O ATOM 0 H ASP A 16 -0.759 -1.501 -2.859 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.531 0.367 -1.668 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.655 -1.891 -0.739 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.196 -1.029 -0.292 1.00 0.00 H new ATOM 232 N LEU A 17 0.478 1.529 -2.150 1.00 0.00 N ATOM 233 CA LEU A 17 1.267 2.747 -1.932 1.00 0.00 C ATOM 234 C LEU A 17 0.348 3.931 -2.145 1.00 0.00 C ATOM 235 O LEU A 17 0.235 4.780 -1.275 1.00 0.00 O ATOM 236 CB LEU A 17 2.510 2.876 -2.868 1.00 0.00 C ATOM 237 CG LEU A 17 3.722 3.631 -2.243 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.871 3.746 -3.285 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.334 5.041 -1.726 1.00 0.00 C ATOM 0 H LEU A 17 0.859 0.883 -2.842 1.00 0.00 H new ATOM 0 HA LEU A 17 1.665 2.707 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.833 1.877 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.209 3.392 -3.780 1.00 0.00 H new ATOM 0 HG LEU A 17 4.059 3.050 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.714 4.275 -2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.188 2.748 -3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.517 4.296 -4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.212 5.527 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.954 5.640 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.563 4.949 -0.961 1.00 0.00 H new ATOM 251 N ALA A 18 -0.342 3.983 -3.308 1.00 0.00 N ATOM 252 CA ALA A 18 -1.301 5.060 -3.543 1.00 0.00 C ATOM 253 C ALA A 18 -2.348 5.036 -2.452 1.00 0.00 C ATOM 254 O ALA A 18 -2.734 6.092 -1.979 1.00 0.00 O ATOM 255 CB ALA A 18 -1.973 4.914 -4.932 1.00 0.00 C ATOM 0 H ALA A 18 -0.250 3.310 -4.069 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.773 6.013 -3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.682 5.729 -5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.211 4.950 -5.710 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.500 3.961 -4.983 1.00 0.00 H new ATOM 261 N GLY A 19 -2.810 3.843 -2.017 1.00 0.00 N ATOM 262 CA GLY A 19 -3.736 3.785 -0.889 1.00 0.00 C ATOM 263 C GLY A 19 -3.274 4.618 0.289 1.00 0.00 C ATOM 264 O GLY A 19 -4.133 5.163 0.964 1.00 0.00 O ATOM 0 H GLY A 19 -2.561 2.940 -2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.718 4.132 -1.212 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.853 2.748 -0.573 1.00 0.00 H new ATOM 268 N LYS A 20 -1.952 4.732 0.572 1.00 0.00 N ATOM 269 CA LYS A 20 -1.502 5.581 1.678 1.00 0.00 C ATOM 270 C LYS A 20 -1.413 7.022 1.219 1.00 0.00 C ATOM 271 O LYS A 20 -2.073 7.869 1.801 1.00 0.00 O ATOM 272 CB LYS A 20 -0.108 5.213 2.271 1.00 0.00 C ATOM 273 CG LYS A 20 -0.079 3.911 3.123 1.00 0.00 C ATOM 274 CD LYS A 20 -0.235 2.624 2.271 1.00 0.00 C ATOM 275 CE LYS A 20 0.070 1.326 3.071 1.00 0.00 C ATOM 276 NZ LYS A 20 -0.976 1.001 4.069 1.00 0.00 N ATOM 0 H LYS A 20 -1.207 4.258 0.061 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.246 5.425 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.603 5.109 1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.237 6.042 2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.861 3.864 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.879 3.950 3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.252 2.574 1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.433 2.680 1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.172 0.493 2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.028 1.436 3.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.718 0.127 4.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.058 1.781 4.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.887 0.867 3.586 1.00 0.00 H new ATOM 290 N LEU A 21 -0.580 7.337 0.200 1.00 0.00 N ATOM 291 CA LEU A 21 -0.339 8.741 -0.135 1.00 0.00 C ATOM 292 C LEU A 21 -1.617 9.362 -0.643 1.00 0.00 C ATOM 293 O LEU A 21 -1.983 10.434 -0.188 1.00 0.00 O ATOM 294 CB LEU A 21 0.767 8.947 -1.210 1.00 0.00 C ATOM 295 CG LEU A 21 2.185 8.444 -0.802 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.174 8.670 -1.981 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.731 9.135 0.480 1.00 0.00 C ATOM 0 H LEU A 21 -0.085 6.659 -0.380 1.00 0.00 H new ATOM 0 HA LEU A 21 0.006 9.218 0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.465 8.434 -2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.829 10.009 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 21 2.095 7.382 -0.574 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.166 8.319 -1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.830 8.117 -2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.220 9.733 -2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.721 8.742 0.712 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.797 10.210 0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.058 8.938 1.314 1.00 0.00 H new ATOM 309 N LEU A 22 -2.305 8.682 -1.586 1.00 0.00 N ATOM 310 CA LEU A 22 -3.562 9.193 -2.122 1.00 0.00 C ATOM 311 C LEU A 22 -4.703 8.519 -1.397 1.00 0.00 C ATOM 312 O LEU A 22 -5.622 8.041 -2.042 1.00 0.00 O ATOM 313 CB LEU A 22 -3.601 8.940 -3.656 1.00 0.00 C ATOM 314 CG LEU A 22 -2.353 9.472 -4.423 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.508 9.173 -5.941 1.00 0.00 C ATOM 316 CD2 LEU A 22 -2.132 10.994 -4.201 1.00 0.00 C ATOM 0 H LEU A 22 -2.007 7.790 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.653 10.268 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.693 7.869 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.494 9.410 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.477 8.957 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.635 9.546 -6.476 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.595 8.097 -6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.403 9.666 -6.319 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.251 11.318 -4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.005 11.544 -4.553 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.985 11.189 -3.139 1.00 0.00 H new ATOM 328 N GLU A 23 -4.679 8.473 -0.045 1.00 0.00 N ATOM 329 CA GLU A 23 -5.798 7.868 0.674 1.00 0.00 C ATOM 330 C GLU A 23 -7.027 8.703 0.394 1.00 0.00 C ATOM 331 O GLU A 23 -8.064 8.147 0.072 1.00 0.00 O ATOM 332 CB GLU A 23 -5.531 7.777 2.203 1.00 0.00 C ATOM 333 CG GLU A 23 -6.605 6.925 2.928 1.00 0.00 C ATOM 334 CD GLU A 23 -6.343 6.921 4.412 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.497 6.103 4.865 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.977 7.736 5.136 1.00 0.00 O ATOM 0 H GLU A 23 -3.926 8.834 0.540 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.939 6.844 0.329 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.546 7.342 2.374 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.515 8.780 2.629 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.598 7.328 2.727 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.591 5.905 2.545 1.00 0.00 H new ATOM 343 N THR A 24 -6.902 10.047 0.504 1.00 0.00 N ATOM 344 CA THR A 24 -8.035 10.941 0.259 1.00 0.00 C ATOM 345 C THR A 24 -8.864 10.577 -0.954 1.00 0.00 C ATOM 346 O THR A 24 -10.061 10.814 -0.903 1.00 0.00 O ATOM 347 CB THR A 24 -7.576 12.421 0.118 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.751 13.248 0.026 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.668 12.643 -1.123 1.00 0.00 C ATOM 0 H THR A 24 -6.036 10.521 0.758 1.00 0.00 H new ATOM 0 HA THR A 24 -8.668 10.820 1.138 1.00 0.00 H new ATOM 0 HB THR A 24 -6.980 12.686 0.992 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.484 14.187 -0.062 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.375 13.691 -1.176 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.777 12.021 -1.038 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.214 12.373 -2.027 1.00 0.00 H new ATOM 357 N LEU A 25 -8.264 10.024 -2.038 1.00 0.00 N ATOM 358 CA LEU A 25 -9.022 9.727 -3.261 1.00 0.00 C ATOM 359 C LEU A 25 -8.824 8.306 -3.749 1.00 0.00 C ATOM 360 O LEU A 25 -9.819 7.675 -4.069 1.00 0.00 O ATOM 361 CB LEU A 25 -8.788 10.829 -4.340 1.00 0.00 C ATOM 362 CG LEU A 25 -7.352 10.920 -4.948 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.167 9.978 -6.174 1.00 0.00 C ATOM 364 CD2 LEU A 25 -7.039 12.376 -5.402 1.00 0.00 C ATOM 0 H LEU A 25 -7.274 9.781 -2.083 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.084 9.766 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.493 10.663 -5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.033 11.795 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.667 10.609 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.153 10.078 -6.560 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.339 8.946 -5.869 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.880 10.250 -6.952 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.034 12.418 -5.823 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.762 12.685 -6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.102 13.046 -4.544 1.00 0.00 H new ATOM 376 N LYS A 26 -7.597 7.740 -3.829 1.00 0.00 N ATOM 377 CA LYS A 26 -7.468 6.377 -4.341 1.00 0.00 C ATOM 378 C LYS A 26 -8.231 5.452 -3.425 1.00 0.00 C ATOM 379 O LYS A 26 -9.060 4.699 -3.909 1.00 0.00 O ATOM 380 CB LYS A 26 -5.992 5.899 -4.428 1.00 0.00 C ATOM 381 CG LYS A 26 -5.828 4.501 -5.096 1.00 0.00 C ATOM 382 CD LYS A 26 -5.977 4.549 -6.645 1.00 0.00 C ATOM 383 CE LYS A 26 -5.407 3.284 -7.351 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.159 2.047 -7.043 1.00 0.00 N ATOM 0 H LYS A 26 -6.724 8.191 -3.556 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.868 6.364 -5.355 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.414 6.632 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.570 5.864 -3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.849 4.095 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.572 3.818 -4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.031 4.656 -6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.465 5.433 -7.026 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.414 3.445 -8.429 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.366 3.150 -7.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.727 1.244 -7.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.132 1.870 -6.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.147 2.156 -7.350 1.00 0.00 H new ATOM 398 N CYS A 27 -7.958 5.495 -2.100 1.00 0.00 N ATOM 399 CA CYS A 27 -8.593 4.535 -1.204 1.00 0.00 C ATOM 400 C CYS A 27 -10.095 4.665 -1.274 1.00 0.00 C ATOM 401 O CYS A 27 -10.768 3.647 -1.270 1.00 0.00 O ATOM 402 CB CYS A 27 -8.145 4.674 0.270 1.00 0.00 C ATOM 403 SG CYS A 27 -8.892 3.330 1.251 1.00 0.00 S ATOM 0 H CYS A 27 -7.327 6.160 -1.653 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.274 3.551 -1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.058 4.630 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.450 5.643 0.666 1.00 0.00 H new ATOM 408 N LYS A 28 -10.645 5.897 -1.340 1.00 0.00 N ATOM 409 CA LYS A 28 -12.098 6.037 -1.448 1.00 0.00 C ATOM 410 C LYS A 28 -12.559 5.423 -2.752 1.00 0.00 C ATOM 411 O LYS A 28 -13.538 4.692 -2.748 1.00 0.00 O ATOM 412 CB LYS A 28 -12.569 7.521 -1.402 1.00 0.00 C ATOM 413 CG LYS A 28 -12.700 8.089 0.040 1.00 0.00 C ATOM 414 CD LYS A 28 -11.388 8.018 0.867 1.00 0.00 C ATOM 415 CE LYS A 28 -11.564 8.683 2.259 1.00 0.00 C ATOM 416 NZ LYS A 28 -10.345 8.547 3.088 1.00 0.00 N ATOM 0 H LYS A 28 -10.122 6.773 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.534 5.526 -0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.864 8.135 -1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.533 7.603 -1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.026 9.128 -0.018 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.480 7.539 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.091 6.977 0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.585 8.515 0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.801 9.739 2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.409 8.227 2.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.500 9.003 4.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.133 7.539 3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.545 9.004 2.606 1.00 0.00 H new ATOM 430 N ILE A 29 -11.874 5.716 -3.880 1.00 0.00 N ATOM 431 CA ILE A 29 -12.345 5.227 -5.176 1.00 0.00 C ATOM 432 C ILE A 29 -12.321 3.714 -5.171 1.00 0.00 C ATOM 433 O ILE A 29 -13.374 3.107 -5.289 1.00 0.00 O ATOM 434 CB ILE A 29 -11.536 5.843 -6.362 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.853 7.367 -6.495 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.839 5.089 -7.690 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.782 8.154 -7.300 1.00 0.00 C ATOM 0 H ILE A 29 -11.020 6.272 -3.912 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.373 5.553 -5.332 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.472 5.730 -6.154 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.822 7.488 -6.980 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.939 7.801 -5.499 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.264 5.536 -8.501 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.562 4.040 -7.584 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.903 5.163 -7.916 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.066 9.205 -7.353 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.815 8.064 -6.804 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.712 7.746 -8.308 1.00 0.00 H new ATOM 449 N THR A 30 -11.134 3.078 -5.041 1.00 0.00 N ATOM 450 CA THR A 30 -11.081 1.615 -5.085 1.00 0.00 C ATOM 451 C THR A 30 -11.748 0.986 -3.883 1.00 0.00 C ATOM 452 O THR A 30 -12.149 -0.164 -3.982 1.00 0.00 O ATOM 453 CB THR A 30 -9.621 1.084 -5.198 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.593 -0.303 -5.582 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.846 1.202 -3.860 1.00 0.00 C ATOM 0 H THR A 30 -10.235 3.542 -4.910 1.00 0.00 H new ATOM 0 HA THR A 30 -11.629 1.327 -5.982 1.00 0.00 H new ATOM 0 HB THR A 30 -9.146 1.705 -5.958 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.404 -0.748 -5.260 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.834 0.819 -3.991 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.802 2.248 -3.556 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.357 0.622 -3.091 1.00 0.00 H new ATOM 463 N GLY A 31 -11.864 1.701 -2.740 1.00 0.00 N ATOM 464 CA GLY A 31 -12.396 1.079 -1.530 1.00 0.00 C ATOM 465 C GLY A 31 -11.303 0.245 -0.907 1.00 0.00 C ATOM 466 O GLY A 31 -11.509 -0.940 -0.695 1.00 0.00 O ATOM 0 H GLY A 31 -11.601 2.682 -2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.738 1.841 -0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.258 0.457 -1.770 1.00 0.00 H new ATOM 470 N CYS A 32 -10.127 0.850 -0.612 1.00 0.00 N ATOM 471 CA CYS A 32 -9.023 0.075 -0.047 1.00 0.00 C ATOM 472 C CYS A 32 -9.361 -0.388 1.344 1.00 0.00 C ATOM 473 O CYS A 32 -10.244 0.157 1.984 1.00 0.00 O ATOM 474 CB CYS A 32 -7.656 0.818 -0.039 1.00 0.00 C ATOM 475 SG CYS A 32 -7.410 1.945 1.381 1.00 0.00 S ATOM 0 H CYS A 32 -9.932 1.841 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.900 -0.780 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.855 0.078 -0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.564 1.391 -0.961 1.00 0.00 H new