USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 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+ 176:sc= 0.0657 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot -107:sc= 0.0648 USER MOD Set 2.1: A 27 CYS SG : rot 180:sc= 0.612 USER MOD Set 2.2: A 32 CYS SG : rot -139:sc= 0.837 USER MOD Set 3.1: A 1 GLY N :NH3+ -113:sc= 0.141 (180deg=0) USER MOD Set 3.2: A 4 SER OG : rot 150:sc= -0.211 USER MOD Single : A 5 SER OG : rot 76:sc= 0.958 USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= 0.293 (180deg=0.224) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 1.23 (180deg=0.386) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= 0.711 (180deg=0.464) USER MOD Single : A 24 THR OG1 : rot -26:sc= 0.122 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 12.515 -10.234 11.693 1.00 0.00 N ATOM 2 CA GLY A 1 13.291 -10.395 10.475 1.00 0.00 C ATOM 3 C GLY A 1 13.000 -9.275 9.507 1.00 0.00 C ATOM 4 O GLY A 1 11.964 -8.642 9.636 1.00 0.00 O ATOM 0 H1 GLY A 1 13.154 -10.029 12.487 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.845 -9.447 11.576 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.990 -11.110 11.888 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.354 -10.409 10.714 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.056 -11.353 10.012 1.00 0.00 H new ATOM 8 N ILE A 2 13.899 -9.026 8.526 1.00 0.00 N ATOM 9 CA ILE A 2 13.641 -7.980 7.537 1.00 0.00 C ATOM 10 C ILE A 2 12.749 -8.591 6.483 1.00 0.00 C ATOM 11 O ILE A 2 11.688 -8.043 6.230 1.00 0.00 O ATOM 12 CB ILE A 2 14.951 -7.384 6.935 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.814 -6.761 8.077 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.608 -6.339 5.835 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.199 -6.240 7.608 1.00 0.00 C ATOM 0 H ILE A 2 14.781 -9.524 8.408 1.00 0.00 H new ATOM 0 HA ILE A 2 13.150 -7.128 8.008 1.00 0.00 H new ATOM 0 HB ILE A 2 15.534 -8.175 6.464 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.261 -5.937 8.528 1.00 0.00 H new ATOM 0 HG13 ILE A 2 15.963 -7.509 8.855 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.530 -5.930 5.422 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.037 -6.820 5.041 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.016 -5.534 6.270 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.738 -5.822 8.459 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.773 -7.064 7.184 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.060 -5.467 6.852 1.00 0.00 H new ATOM 27 N LEU A 3 13.143 -9.726 5.861 1.00 0.00 N ATOM 28 CA LEU A 3 12.271 -10.346 4.865 1.00 0.00 C ATOM 29 C LEU A 3 10.905 -10.573 5.467 1.00 0.00 C ATOM 30 O LEU A 3 9.926 -10.301 4.791 1.00 0.00 O ATOM 31 CB LEU A 3 12.808 -11.711 4.346 1.00 0.00 C ATOM 32 CG LEU A 3 14.030 -11.587 3.384 1.00 0.00 C ATOM 33 CD1 LEU A 3 14.731 -12.967 3.241 1.00 0.00 C ATOM 34 CD2 LEU A 3 13.618 -11.075 1.972 1.00 0.00 C ATOM 0 H LEU A 3 14.026 -10.208 6.029 1.00 0.00 H new ATOM 0 HA LEU A 3 12.229 -9.661 4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.091 -12.327 5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.003 -12.234 3.829 1.00 0.00 H new ATOM 0 HG LEU A 3 14.712 -10.857 3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.583 -12.874 2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 3 15.076 -13.303 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 3 14.026 -13.693 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.502 -11.005 1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 3 12.906 -11.770 1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.157 -10.091 2.062 1.00 0.00 H new ATOM 46 N SER A 4 10.808 -11.061 6.725 1.00 0.00 N ATOM 47 CA SER A 4 9.486 -11.279 7.307 1.00 0.00 C ATOM 48 C SER A 4 8.687 -9.997 7.231 1.00 0.00 C ATOM 49 O SER A 4 7.543 -10.029 6.807 1.00 0.00 O ATOM 50 CB SER A 4 9.558 -11.723 8.790 1.00 0.00 C ATOM 51 OG SER A 4 10.173 -10.683 9.565 1.00 0.00 O ATOM 0 H SER A 4 11.597 -11.299 7.325 1.00 0.00 H new ATOM 0 HA SER A 4 9.011 -12.077 6.736 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.557 -11.932 9.169 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.131 -12.646 8.878 1.00 0.00 H new ATOM 0 HG SER A 4 9.817 -10.701 10.478 1.00 0.00 H new ATOM 57 N SER A 5 9.285 -8.854 7.639 1.00 0.00 N ATOM 58 CA SER A 5 8.559 -7.588 7.583 1.00 0.00 C ATOM 59 C SER A 5 8.223 -7.206 6.159 1.00 0.00 C ATOM 60 O SER A 5 7.110 -6.763 5.922 1.00 0.00 O ATOM 61 CB SER A 5 9.392 -6.441 8.218 1.00 0.00 C ATOM 62 OG SER A 5 9.815 -6.791 9.545 1.00 0.00 O ATOM 0 H SER A 5 10.238 -8.792 7.998 1.00 0.00 H new ATOM 0 HA SER A 5 7.636 -7.729 8.146 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.263 -6.232 7.597 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.797 -5.528 8.250 1.00 0.00 H new ATOM 0 HG SER A 5 10.555 -7.432 9.494 1.00 0.00 H new ATOM 68 N PHE A 6 9.164 -7.355 5.198 1.00 0.00 N ATOM 69 CA PHE A 6 8.889 -6.918 3.830 1.00 0.00 C ATOM 70 C PHE A 6 7.813 -7.800 3.244 1.00 0.00 C ATOM 71 O PHE A 6 6.782 -7.276 2.856 1.00 0.00 O ATOM 72 CB PHE A 6 10.136 -6.894 2.900 1.00 0.00 C ATOM 73 CG PHE A 6 10.878 -5.548 2.991 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.440 -5.127 4.203 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.994 -4.720 1.868 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.093 -3.896 4.296 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.654 -3.490 1.954 1.00 0.00 C ATOM 78 CZ PHE A 6 12.202 -3.074 3.169 1.00 0.00 C ATOM 0 H PHE A 6 10.088 -7.762 5.346 1.00 0.00 H new ATOM 0 HA PHE A 6 8.558 -5.881 3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.812 -7.703 3.175 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.827 -7.072 1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.368 -5.761 5.074 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.570 -5.034 0.926 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.514 -3.578 5.238 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.740 -2.861 1.080 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.708 -2.122 3.239 1.00 0.00 H new ATOM 88 N LYS A 7 8.000 -9.135 3.158 1.00 0.00 N ATOM 89 CA LYS A 7 6.938 -9.961 2.585 1.00 0.00 C ATOM 90 C LYS A 7 5.654 -9.703 3.340 1.00 0.00 C ATOM 91 O LYS A 7 4.602 -9.689 2.722 1.00 0.00 O ATOM 92 CB LYS A 7 7.304 -11.473 2.497 1.00 0.00 C ATOM 93 CG LYS A 7 7.287 -12.235 3.855 1.00 0.00 C ATOM 94 CD LYS A 7 5.890 -12.830 4.202 1.00 0.00 C ATOM 95 CE LYS A 7 5.848 -13.522 5.595 1.00 0.00 C ATOM 96 NZ LYS A 7 5.724 -12.563 6.718 1.00 0.00 N ATOM 0 H LYS A 7 8.835 -9.636 3.463 1.00 0.00 H new ATOM 0 HA LYS A 7 6.799 -9.668 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.607 -11.961 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.297 -11.566 2.058 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.021 -13.040 3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.594 -11.556 4.650 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.146 -12.033 4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.609 -13.553 3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.008 -14.216 5.624 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.754 -14.113 5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.954 -13.043 7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.381 -11.770 6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.750 -12.202 6.760 1.00 0.00 H new ATOM 110 N GLY A 8 5.703 -9.473 4.673 1.00 0.00 N ATOM 111 CA GLY A 8 4.475 -9.193 5.409 1.00 0.00 C ATOM 112 C GLY A 8 3.792 -7.952 4.882 1.00 0.00 C ATOM 113 O GLY A 8 2.592 -7.989 4.659 1.00 0.00 O ATOM 0 H GLY A 8 6.555 -9.478 5.234 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.799 -10.044 5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.704 -9.064 6.467 1.00 0.00 H new ATOM 117 N VAL A 9 4.553 -6.847 4.703 1.00 0.00 N ATOM 118 CA VAL A 9 3.957 -5.561 4.335 1.00 0.00 C ATOM 119 C VAL A 9 4.134 -5.288 2.856 1.00 0.00 C ATOM 120 O VAL A 9 3.149 -5.097 2.159 1.00 0.00 O ATOM 121 CB VAL A 9 4.597 -4.426 5.195 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.052 -3.029 4.791 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.347 -4.686 6.707 1.00 0.00 C ATOM 0 H VAL A 9 5.567 -6.829 4.808 1.00 0.00 H new ATOM 0 HA VAL A 9 2.886 -5.594 4.535 1.00 0.00 H new ATOM 0 HB VAL A 9 5.671 -4.432 5.007 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.519 -2.263 5.410 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.282 -2.838 3.743 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.972 -3.004 4.936 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.799 -3.886 7.293 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.274 -4.715 6.899 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.792 -5.640 6.991 1.00 0.00 H new ATOM 133 N ALA A 10 5.390 -5.242 2.362 1.00 0.00 N ATOM 134 CA ALA A 10 5.639 -4.819 0.987 1.00 0.00 C ATOM 135 C ALA A 10 5.121 -5.764 -0.076 1.00 0.00 C ATOM 136 O ALA A 10 5.147 -5.351 -1.225 1.00 0.00 O ATOM 137 CB ALA A 10 7.159 -4.605 0.746 1.00 0.00 C ATOM 0 H ALA A 10 6.226 -5.489 2.891 1.00 0.00 H new ATOM 0 HA ALA A 10 5.081 -3.888 0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.323 -4.290 -0.285 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.530 -3.836 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.691 -5.538 0.929 1.00 0.00 H new ATOM 143 N LYS A 11 4.666 -7.007 0.220 1.00 0.00 N ATOM 144 CA LYS A 11 4.261 -7.896 -0.872 1.00 0.00 C ATOM 145 C LYS A 11 3.305 -7.221 -1.833 1.00 0.00 C ATOM 146 O LYS A 11 3.429 -7.457 -3.025 1.00 0.00 O ATOM 147 CB LYS A 11 3.665 -9.265 -0.427 1.00 0.00 C ATOM 148 CG LYS A 11 2.286 -9.158 0.287 1.00 0.00 C ATOM 149 CD LYS A 11 1.597 -10.539 0.509 1.00 0.00 C ATOM 150 CE LYS A 11 2.300 -11.491 1.518 1.00 0.00 C ATOM 151 NZ LYS A 11 2.218 -11.009 2.915 1.00 0.00 N ATOM 0 H LYS A 11 4.576 -7.393 1.160 1.00 0.00 H new ATOM 0 HA LYS A 11 5.201 -8.118 -1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.559 -9.905 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.371 -9.756 0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.421 -8.668 1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.627 -8.522 -0.304 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.578 -10.364 0.853 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.526 -11.047 -0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.847 -12.480 1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.348 -11.601 1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.164 -11.823 3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.063 -10.446 3.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.369 -10.419 3.030 1.00 0.00 H new ATOM 165 N GLY A 12 2.357 -6.386 -1.340 1.00 0.00 N ATOM 166 CA GLY A 12 1.395 -5.728 -2.226 1.00 0.00 C ATOM 167 C GLY A 12 1.641 -4.240 -2.242 1.00 0.00 C ATOM 168 O GLY A 12 0.686 -3.479 -2.241 1.00 0.00 O ATOM 0 H GLY A 12 2.247 -6.162 -0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.484 -6.130 -3.235 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.379 -5.933 -1.889 1.00 0.00 H new ATOM 172 N VAL A 13 2.924 -3.808 -2.268 1.00 0.00 N ATOM 173 CA VAL A 13 3.209 -2.376 -2.260 1.00 0.00 C ATOM 174 C VAL A 13 2.692 -1.746 -3.533 1.00 0.00 C ATOM 175 O VAL A 13 2.228 -0.621 -3.468 1.00 0.00 O ATOM 176 CB VAL A 13 4.722 -2.059 -2.043 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.592 -2.380 -3.289 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.943 -0.583 -1.611 1.00 0.00 C ATOM 0 H VAL A 13 3.743 -4.415 -2.294 1.00 0.00 H new ATOM 0 HA VAL A 13 2.689 -1.941 -1.406 1.00 0.00 H new ATOM 0 HB VAL A 13 5.047 -2.716 -1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.634 -2.139 -3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.506 -3.440 -3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.247 -1.787 -4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.008 -0.401 -1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.560 0.084 -2.384 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.416 -0.395 -0.676 1.00 0.00 H new ATOM 188 N ALA A 14 2.762 -2.432 -4.698 1.00 0.00 N ATOM 189 CA ALA A 14 2.388 -1.788 -5.958 1.00 0.00 C ATOM 190 C ALA A 14 1.088 -1.021 -5.839 1.00 0.00 C ATOM 191 O ALA A 14 1.084 0.172 -6.102 1.00 0.00 O ATOM 192 CB ALA A 14 2.277 -2.814 -7.118 1.00 0.00 C ATOM 0 H ALA A 14 3.066 -3.402 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 14 3.188 -1.083 -6.186 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.998 -2.297 -8.036 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.238 -3.309 -7.259 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.518 -3.557 -6.875 1.00 0.00 H new ATOM 198 N LYS A 15 -0.025 -1.678 -5.443 1.00 0.00 N ATOM 199 CA LYS A 15 -1.297 -0.964 -5.336 1.00 0.00 C ATOM 200 C LYS A 15 -1.326 -0.170 -4.049 1.00 0.00 C ATOM 201 O LYS A 15 -1.677 0.999 -4.069 1.00 0.00 O ATOM 202 CB LYS A 15 -2.503 -1.947 -5.347 1.00 0.00 C ATOM 203 CG LYS A 15 -3.857 -1.197 -5.494 1.00 0.00 C ATOM 204 CD LYS A 15 -5.067 -2.155 -5.317 1.00 0.00 C ATOM 205 CE LYS A 15 -6.407 -1.438 -5.643 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.575 -2.290 -5.324 1.00 0.00 N ATOM 0 H LYS A 15 -0.061 -2.668 -5.201 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.381 -0.300 -6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.388 -2.654 -6.168 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.507 -2.528 -4.425 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.913 -0.399 -4.753 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.907 -0.725 -6.475 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.947 -3.020 -5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.091 -2.528 -4.293 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.469 -0.508 -5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.429 -1.171 -6.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.451 -1.755 -5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.565 -3.135 -5.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.531 -2.580 -4.326 1.00 0.00 H new ATOM 220 N ASP A 16 -0.977 -0.812 -2.911 1.00 0.00 N ATOM 221 CA ASP A 16 -1.174 -0.171 -1.612 1.00 0.00 C ATOM 222 C ASP A 16 -0.449 1.151 -1.496 1.00 0.00 C ATOM 223 O ASP A 16 -0.979 2.039 -0.846 1.00 0.00 O ATOM 224 CB ASP A 16 -0.705 -1.111 -0.470 1.00 0.00 C ATOM 225 CG ASP A 16 -1.009 -0.559 0.897 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.071 0.102 1.058 1.00 0.00 O ATOM 227 OD2 ASP A 16 -0.186 -0.791 1.823 1.00 0.00 O ATOM 0 H ASP A 16 -0.570 -1.746 -2.874 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.242 0.027 -1.524 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.189 -2.081 -0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.368 -1.278 -0.560 1.00 0.00 H new ATOM 232 N LEU A 17 0.750 1.310 -2.104 1.00 0.00 N ATOM 233 CA LEU A 17 1.480 2.575 -1.980 1.00 0.00 C ATOM 234 C LEU A 17 0.545 3.693 -2.384 1.00 0.00 C ATOM 235 O LEU A 17 0.393 4.659 -1.653 1.00 0.00 O ATOM 236 CB LEU A 17 2.764 2.673 -2.867 1.00 0.00 C ATOM 237 CG LEU A 17 3.980 3.345 -2.160 1.00 0.00 C ATOM 238 CD1 LEU A 17 5.217 3.349 -3.102 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.658 4.796 -1.716 1.00 0.00 C ATOM 0 H LEU A 17 1.214 0.597 -2.667 1.00 0.00 H new ATOM 0 HA LEU A 17 1.813 2.644 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.051 1.670 -3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.526 3.236 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 17 4.202 2.760 -1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.059 3.821 -2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.479 2.324 -3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.981 3.905 -4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.531 5.229 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.397 5.394 -2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.820 4.786 -1.019 1.00 0.00 H new ATOM 251 N ALA A 18 -0.094 3.550 -3.569 1.00 0.00 N ATOM 252 CA ALA A 18 -1.019 4.582 -4.026 1.00 0.00 C ATOM 253 C ALA A 18 -2.091 4.768 -2.979 1.00 0.00 C ATOM 254 O ALA A 18 -2.419 5.902 -2.675 1.00 0.00 O ATOM 255 CB ALA A 18 -1.655 4.219 -5.392 1.00 0.00 C ATOM 0 H ALA A 18 0.016 2.755 -4.198 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.467 5.511 -4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.337 5.012 -5.698 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.870 4.107 -6.140 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.205 3.283 -5.300 1.00 0.00 H new ATOM 261 N GLY A 19 -2.639 3.676 -2.399 1.00 0.00 N ATOM 262 CA GLY A 19 -3.625 3.838 -1.333 1.00 0.00 C ATOM 263 C GLY A 19 -3.111 4.742 -0.235 1.00 0.00 C ATOM 264 O GLY A 19 -3.830 5.642 0.167 1.00 0.00 O ATOM 0 H GLY A 19 -2.419 2.711 -2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.544 4.253 -1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.875 2.863 -0.916 1.00 0.00 H new ATOM 268 N LYS A 20 -1.877 4.522 0.274 1.00 0.00 N ATOM 269 CA LYS A 20 -1.376 5.356 1.370 1.00 0.00 C ATOM 270 C LYS A 20 -1.296 6.804 0.934 1.00 0.00 C ATOM 271 O LYS A 20 -1.973 7.639 1.515 1.00 0.00 O ATOM 272 CB LYS A 20 0.027 4.918 1.895 1.00 0.00 C ATOM 273 CG LYS A 20 -0.026 3.850 3.025 1.00 0.00 C ATOM 274 CD LYS A 20 -0.748 2.538 2.613 1.00 0.00 C ATOM 275 CE LYS A 20 -0.783 1.499 3.773 1.00 0.00 C ATOM 276 NZ LYS A 20 0.525 0.845 4.016 1.00 0.00 N ATOM 0 H LYS A 20 -1.235 3.798 -0.049 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.088 5.232 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.608 4.522 1.062 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.556 5.797 2.264 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.991 3.612 3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.532 4.276 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.767 2.768 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.243 2.102 1.751 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.108 1.996 4.687 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.526 0.735 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.544 0.454 4.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.662 0.077 3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.288 1.544 3.911 1.00 0.00 H new ATOM 290 N LEU A 21 -0.454 7.126 -0.072 1.00 0.00 N ATOM 291 CA LEU A 21 -0.243 8.532 -0.418 1.00 0.00 C ATOM 292 C LEU A 21 -1.541 9.159 -0.872 1.00 0.00 C ATOM 293 O LEU A 21 -1.796 10.300 -0.520 1.00 0.00 O ATOM 294 CB LEU A 21 0.813 8.730 -1.544 1.00 0.00 C ATOM 295 CG LEU A 21 2.258 8.271 -1.176 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.183 8.429 -2.415 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.858 9.055 0.025 1.00 0.00 C ATOM 0 H LEU A 21 0.069 6.455 -0.635 1.00 0.00 H new ATOM 0 HA LEU A 21 0.130 9.013 0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.487 8.182 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.840 9.785 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 21 2.194 7.226 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.193 8.108 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.804 7.815 -3.232 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.202 9.474 -2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.864 8.690 0.232 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.900 10.117 -0.218 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.231 8.909 0.905 1.00 0.00 H new ATOM 309 N LEU A 22 -2.363 8.422 -1.652 1.00 0.00 N ATOM 310 CA LEU A 22 -3.612 8.970 -2.172 1.00 0.00 C ATOM 311 C LEU A 22 -4.771 8.397 -1.389 1.00 0.00 C ATOM 312 O LEU A 22 -5.762 8.013 -1.989 1.00 0.00 O ATOM 313 CB LEU A 22 -3.713 8.658 -3.693 1.00 0.00 C ATOM 314 CG LEU A 22 -2.433 9.018 -4.506 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.638 8.646 -6.001 1.00 0.00 C ATOM 316 CD2 LEU A 22 -2.066 10.522 -4.378 1.00 0.00 C ATOM 0 H LEU A 22 -2.177 7.457 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.639 10.053 -2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.925 7.596 -3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.560 9.204 -4.109 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.605 8.443 -4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.741 8.900 -6.565 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.831 7.577 -6.087 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.487 9.201 -6.401 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.168 10.728 -4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.889 11.131 -4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.883 10.764 -3.331 1.00 0.00 H new ATOM 328 N GLU A 23 -4.682 8.336 -0.040 1.00 0.00 N ATOM 329 CA GLU A 23 -5.817 7.839 0.736 1.00 0.00 C ATOM 330 C GLU A 23 -6.995 8.750 0.486 1.00 0.00 C ATOM 331 O GLU A 23 -8.085 8.257 0.246 1.00 0.00 O ATOM 332 CB GLU A 23 -5.492 7.763 2.254 1.00 0.00 C ATOM 333 CG GLU A 23 -6.668 7.173 3.075 1.00 0.00 C ATOM 334 CD GLU A 23 -6.297 7.108 4.535 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.475 6.224 4.899 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.820 7.937 5.330 1.00 0.00 O ATOM 0 H GLU A 23 -3.867 8.615 0.506 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.050 6.823 0.418 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.603 7.150 2.403 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.257 8.761 2.624 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.558 7.789 2.945 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.914 6.176 2.709 1.00 0.00 H new ATOM 343 N THR A 24 -6.778 10.084 0.526 1.00 0.00 N ATOM 344 CA THR A 24 -7.873 11.029 0.303 1.00 0.00 C ATOM 345 C THR A 24 -8.724 10.720 -0.913 1.00 0.00 C ATOM 346 O THR A 24 -9.874 11.132 -0.890 1.00 0.00 O ATOM 347 CB THR A 24 -7.344 12.489 0.187 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.427 13.435 0.222 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.475 12.707 -1.080 1.00 0.00 C ATOM 0 H THR A 24 -5.871 10.515 0.707 1.00 0.00 H new ATOM 0 HA THR A 24 -8.511 10.922 1.180 1.00 0.00 H new ATOM 0 HB THR A 24 -6.702 12.657 1.052 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.245 13.008 -0.107 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.132 13.741 -1.112 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.614 12.040 -1.050 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.068 12.494 -1.969 1.00 0.00 H new ATOM 357 N LEU A 25 -8.206 10.035 -1.964 1.00 0.00 N ATOM 358 CA LEU A 25 -9.004 9.782 -3.172 1.00 0.00 C ATOM 359 C LEU A 25 -8.949 8.340 -3.646 1.00 0.00 C ATOM 360 O LEU A 25 -10.006 7.810 -3.949 1.00 0.00 O ATOM 361 CB LEU A 25 -8.700 10.854 -4.264 1.00 0.00 C ATOM 362 CG LEU A 25 -7.264 10.828 -4.872 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.159 9.861 -6.088 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.828 12.249 -5.334 1.00 0.00 C ATOM 0 H LEU A 25 -7.259 9.658 -1.993 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.056 9.904 -2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.418 10.730 -5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.872 11.840 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.604 10.473 -4.080 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.141 9.876 -6.478 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.411 8.849 -5.771 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.851 10.180 -6.867 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.823 12.203 -5.754 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.521 12.614 -6.092 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.834 12.927 -4.480 1.00 0.00 H new ATOM 376 N LYS A 26 -7.789 7.643 -3.732 1.00 0.00 N ATOM 377 CA LYS A 26 -7.821 6.249 -4.177 1.00 0.00 C ATOM 378 C LYS A 26 -8.651 5.444 -3.204 1.00 0.00 C ATOM 379 O LYS A 26 -9.642 4.867 -3.623 1.00 0.00 O ATOM 380 CB LYS A 26 -6.424 5.573 -4.290 1.00 0.00 C ATOM 381 CG LYS A 26 -5.604 6.020 -5.532 1.00 0.00 C ATOM 382 CD LYS A 26 -6.109 5.400 -6.866 1.00 0.00 C ATOM 383 CE LYS A 26 -5.129 5.699 -8.035 1.00 0.00 C ATOM 384 NZ LYS A 26 -5.596 5.088 -9.301 1.00 0.00 N ATOM 0 H LYS A 26 -6.865 8.012 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.246 6.266 -5.181 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.851 5.795 -3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.557 4.492 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.640 7.107 -5.609 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.559 5.745 -5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.221 4.322 -6.749 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.095 5.799 -7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.032 6.777 -8.164 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.138 5.317 -7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.921 5.306 -10.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.665 4.057 -9.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.531 5.472 -9.548 1.00 0.00 H new ATOM 398 N CYS A 27 -8.269 5.390 -1.908 1.00 0.00 N ATOM 399 CA CYS A 27 -8.998 4.540 -0.968 1.00 0.00 C ATOM 400 C CYS A 27 -10.483 4.812 -1.016 1.00 0.00 C ATOM 401 O CYS A 27 -11.247 3.875 -0.850 1.00 0.00 O ATOM 402 CB CYS A 27 -8.503 4.716 0.489 1.00 0.00 C ATOM 403 SG CYS A 27 -6.795 4.087 0.612 1.00 0.00 S ATOM 0 H CYS A 27 -7.487 5.909 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.805 3.514 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.539 5.767 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.154 4.176 1.176 1.00 0.00 H new ATOM 0 HG CYS A 27 -6.366 4.231 1.831 1.00 0.00 H new ATOM 408 N LYS A 28 -10.921 6.070 -1.246 1.00 0.00 N ATOM 409 CA LYS A 28 -12.357 6.329 -1.352 1.00 0.00 C ATOM 410 C LYS A 28 -12.859 5.724 -2.645 1.00 0.00 C ATOM 411 O LYS A 28 -13.881 5.055 -2.629 1.00 0.00 O ATOM 412 CB LYS A 28 -12.713 7.844 -1.324 1.00 0.00 C ATOM 413 CG LYS A 28 -12.657 8.469 0.102 1.00 0.00 C ATOM 414 CD LYS A 28 -11.252 8.383 0.756 1.00 0.00 C ATOM 415 CE LYS A 28 -11.130 9.194 2.077 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.035 8.706 3.145 1.00 0.00 N ATOM 0 H LYS A 28 -10.320 6.887 -1.357 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.836 5.878 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.025 8.383 -1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.714 7.982 -1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.960 9.514 0.045 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.379 7.962 0.742 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.018 7.338 0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.508 8.745 0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.100 9.146 2.432 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.349 10.242 1.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.908 9.285 3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.021 8.776 2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.811 7.714 3.363 1.00 0.00 H new ATOM 430 N ILE A 29 -12.158 5.953 -3.780 1.00 0.00 N ATOM 431 CA ILE A 29 -12.645 5.448 -5.063 1.00 0.00 C ATOM 432 C ILE A 29 -12.636 3.935 -5.029 1.00 0.00 C ATOM 433 O ILE A 29 -13.703 3.343 -5.088 1.00 0.00 O ATOM 434 CB ILE A 29 -11.843 6.027 -6.274 1.00 0.00 C ATOM 435 CG1 ILE A 29 -12.110 7.560 -6.414 1.00 0.00 C ATOM 436 CG2 ILE A 29 -12.203 5.270 -7.586 1.00 0.00 C ATOM 437 CD1 ILE A 29 -11.050 8.296 -7.278 1.00 0.00 C ATOM 0 H ILE A 29 -11.280 6.470 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.669 5.790 -5.214 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.778 5.882 -6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.095 7.711 -6.855 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.133 8.009 -5.421 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.634 5.689 -8.416 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.959 4.214 -7.475 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.269 5.377 -7.787 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.298 9.356 -7.333 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.065 8.176 -6.826 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.042 7.873 -8.283 1.00 0.00 H new ATOM 449 N THR A 30 -11.456 3.278 -4.942 1.00 0.00 N ATOM 450 CA THR A 30 -11.439 1.816 -4.970 1.00 0.00 C ATOM 451 C THR A 30 -12.193 1.238 -3.794 1.00 0.00 C ATOM 452 O THR A 30 -12.753 0.163 -3.943 1.00 0.00 O ATOM 453 CB THR A 30 -10.011 1.196 -5.035 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.093 -0.205 -5.355 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.186 1.379 -3.733 1.00 0.00 C ATOM 0 H THR A 30 -10.543 3.724 -4.855 1.00 0.00 H new ATOM 0 HA THR A 30 -11.939 1.546 -5.900 1.00 0.00 H new ATOM 0 HB THR A 30 -9.485 1.741 -5.819 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.886 -0.735 -4.557 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.205 0.921 -3.857 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.067 2.442 -3.524 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.707 0.903 -2.902 1.00 0.00 H new ATOM 463 N GLY A 31 -12.214 1.909 -2.619 1.00 0.00 N ATOM 464 CA GLY A 31 -12.835 1.296 -1.449 1.00 0.00 C ATOM 465 C GLY A 31 -11.865 0.254 -0.950 1.00 0.00 C ATOM 466 O GLY A 31 -12.147 -0.928 -1.070 1.00 0.00 O ATOM 0 H GLY A 31 -11.821 2.838 -2.469 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.034 2.042 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.792 0.843 -1.709 1.00 0.00 H new ATOM 470 N CYS A 32 -10.700 0.683 -0.410 1.00 0.00 N ATOM 471 CA CYS A 32 -9.687 -0.288 0.002 1.00 0.00 C ATOM 472 C CYS A 32 -10.249 -1.157 1.099 1.00 0.00 C ATOM 473 O CYS A 32 -9.573 -1.516 2.049 1.00 0.00 O ATOM 474 CB CYS A 32 -8.356 0.393 0.424 1.00 0.00 C ATOM 475 SG CYS A 32 -8.616 1.396 1.919 1.00 0.00 S ATOM 0 H CYS A 32 -10.453 1.661 -0.258 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.438 -0.916 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.594 -0.364 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.987 1.022 -0.386 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.961 2.514 1.811 1.00 0.00 H new TER 480 CYS A 32