USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -177:sc= 0 (180deg=-0.0141) USER MOD Single : A 1 SER OG : rot 18:sc= 0.263 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 1.11 (180deg=1.03) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc=-0.00411 K(o=-0.0041,f=-2) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.654 0.564 -1.201 1.00 0.00 N ATOM 2 CA SER A 1 3.059 1.867 -1.536 1.00 0.00 C ATOM 3 C SER A 1 2.681 1.960 -3.021 1.00 0.00 C ATOM 4 O SER A 1 3.519 1.726 -3.897 1.00 0.00 O ATOM 5 CB SER A 1 4.013 3.005 -1.167 1.00 0.00 C ATOM 6 OG SER A 1 3.300 4.230 -1.169 1.00 0.00 O ATOM 0 H3 SER A 1 3.848 0.523 -0.180 1.00 0.00 H new ATOM 0 HA SER A 1 2.143 1.962 -0.952 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.449 2.826 -0.184 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.838 3.049 -1.878 1.00 0.00 H new ATOM 0 HG SER A 1 2.338 4.049 -1.120 1.00 0.00 H new ATOM 12 N GLY A 2 1.423 2.314 -3.307 1.00 0.00 N ATOM 13 CA GLY A 2 0.936 2.592 -4.666 1.00 0.00 C ATOM 14 C GLY A 2 0.990 4.077 -5.056 1.00 0.00 C ATOM 15 O GLY A 2 0.646 4.419 -6.188 1.00 0.00 O ATOM 0 H GLY A 2 0.703 2.417 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.529 2.018 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.093 2.241 -4.751 1.00 0.00 H new ATOM 19 N SER A 3 1.424 4.953 -4.135 1.00 0.00 N ATOM 20 CA SER A 3 1.608 6.417 -4.240 1.00 0.00 C ATOM 21 C SER A 3 0.335 7.251 -4.474 1.00 0.00 C ATOM 22 O SER A 3 0.155 8.287 -3.834 1.00 0.00 O ATOM 23 CB SER A 3 2.679 6.778 -5.281 1.00 0.00 C ATOM 24 OG SER A 3 3.921 6.166 -4.964 1.00 0.00 O ATOM 0 H SER A 3 1.681 4.625 -3.204 1.00 0.00 H new ATOM 0 HA SER A 3 1.943 6.698 -3.241 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.353 6.457 -6.270 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.802 7.860 -5.322 1.00 0.00 H new ATOM 0 HG SER A 3 4.587 6.408 -5.641 1.00 0.00 H new ATOM 30 N ASP A 4 -0.570 6.818 -5.355 1.00 0.00 N ATOM 31 CA ASP A 4 -1.827 7.505 -5.695 1.00 0.00 C ATOM 32 C ASP A 4 -2.797 7.635 -4.499 1.00 0.00 C ATOM 33 O ASP A 4 -3.529 8.623 -4.390 1.00 0.00 O ATOM 34 CB ASP A 4 -2.490 6.750 -6.854 1.00 0.00 C ATOM 35 CG ASP A 4 -3.755 7.464 -7.366 1.00 0.00 C ATOM 36 OD1 ASP A 4 -3.627 8.527 -8.019 1.00 0.00 O ATOM 37 OD2 ASP A 4 -4.877 6.952 -7.136 1.00 0.00 O ATOM 0 H ASP A 4 -0.447 5.948 -5.872 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.586 8.527 -5.986 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.777 6.646 -7.672 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.750 5.743 -6.528 1.00 0.00 H new ATOM 42 N GLY A 5 -2.762 6.673 -3.569 1.00 0.00 N ATOM 43 CA GLY A 5 -3.522 6.677 -2.310 1.00 0.00 C ATOM 44 C GLY A 5 -2.802 7.346 -1.128 1.00 0.00 C ATOM 45 O GLY A 5 -3.338 7.353 -0.017 1.00 0.00 O ATOM 0 H GLY A 5 -2.183 5.840 -3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.471 7.187 -2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.756 5.647 -2.040 1.00 0.00 H new ATOM 49 N GLY A 6 -1.593 7.884 -1.339 1.00 0.00 N ATOM 50 CA GLY A 6 -0.693 8.428 -0.315 1.00 0.00 C ATOM 51 C GLY A 6 0.596 7.609 -0.154 1.00 0.00 C ATOM 52 O GLY A 6 0.836 6.641 -0.879 1.00 0.00 O ATOM 0 H GLY A 6 -1.197 7.955 -2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.435 9.455 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.217 8.463 0.640 1.00 0.00 H new ATOM 56 N VAL A 7 1.422 7.980 0.829 1.00 0.00 N ATOM 57 CA VAL A 7 2.593 7.202 1.273 1.00 0.00 C ATOM 58 C VAL A 7 2.153 6.050 2.177 1.00 0.00 C ATOM 59 O VAL A 7 1.689 6.293 3.294 1.00 0.00 O ATOM 60 CB VAL A 7 3.605 8.077 2.044 1.00 0.00 C ATOM 61 CG1 VAL A 7 4.850 7.281 2.465 1.00 0.00 C ATOM 62 CG2 VAL A 7 4.088 9.249 1.177 1.00 0.00 C ATOM 0 H VAL A 7 1.297 8.847 1.352 1.00 0.00 H new ATOM 0 HA VAL A 7 3.077 6.815 0.377 1.00 0.00 H new ATOM 0 HB VAL A 7 3.079 8.437 2.928 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.535 7.935 3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.553 6.455 3.111 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.347 6.887 1.578 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.800 9.851 1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.571 8.863 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.236 9.867 0.893 1.00 0.00 H new ATOM 72 N CYS A 8 2.300 4.800 1.730 1.00 0.00 N ATOM 73 CA CYS A 8 2.135 3.667 2.640 1.00 0.00 C ATOM 74 C CYS A 8 3.409 3.446 3.492 1.00 0.00 C ATOM 75 O CYS A 8 4.516 3.492 2.951 1.00 0.00 O ATOM 76 CB CYS A 8 1.829 2.378 1.872 1.00 0.00 C ATOM 77 SG CYS A 8 1.224 1.096 2.990 1.00 0.00 S ATOM 0 H CYS A 8 2.527 4.551 0.767 1.00 0.00 H new ATOM 0 HA CYS A 8 1.296 3.906 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.084 2.576 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.728 2.029 1.364 1.00 0.00 H new ATOM 82 N PRO A 9 3.282 3.127 4.796 1.00 0.00 N ATOM 83 CA PRO A 9 4.366 2.648 5.668 1.00 0.00 C ATOM 84 C PRO A 9 5.153 1.397 5.206 1.00 0.00 C ATOM 85 O PRO A 9 6.171 1.074 5.822 1.00 0.00 O ATOM 86 CB PRO A 9 3.689 2.382 7.016 1.00 0.00 C ATOM 87 CG PRO A 9 2.577 3.426 7.058 1.00 0.00 C ATOM 88 CD PRO A 9 2.130 3.510 5.600 1.00 0.00 C ATOM 0 HA PRO A 9 5.145 3.410 5.681 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.292 1.368 7.075 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.385 2.501 7.847 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.761 3.121 7.713 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.939 4.386 7.425 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.287 2.845 5.413 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.801 4.519 5.352 1.00 0.00 H new ATOM 96 N LYS A 10 4.724 0.703 4.134 1.00 0.00 N ATOM 97 CA LYS A 10 5.397 -0.444 3.476 1.00 0.00 C ATOM 98 C LYS A 10 5.789 -1.572 4.449 1.00 0.00 C ATOM 99 O LYS A 10 6.966 -1.894 4.631 1.00 0.00 O ATOM 100 CB LYS A 10 6.587 0.065 2.633 1.00 0.00 C ATOM 101 CG LYS A 10 6.142 0.834 1.377 1.00 0.00 C ATOM 102 CD LYS A 10 7.254 1.721 0.797 1.00 0.00 C ATOM 103 CE LYS A 10 7.499 2.959 1.670 1.00 0.00 C ATOM 104 NZ LYS A 10 8.570 3.825 1.111 1.00 0.00 N ATOM 0 H LYS A 10 3.845 0.939 3.673 1.00 0.00 H new ATOM 0 HA LYS A 10 4.675 -0.912 2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.211 0.713 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.204 -0.783 2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.817 0.123 0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.280 1.454 1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.175 1.144 0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.983 2.034 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.576 3.532 1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.774 2.645 2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.706 4.651 1.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.457 3.286 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.297 4.145 0.160 1.00 0.00 H new ATOM 118 N ILE A 11 4.779 -2.208 5.047 1.00 0.00 N ATOM 119 CA ILE A 11 4.923 -3.410 5.878 1.00 0.00 C ATOM 120 C ILE A 11 5.085 -4.663 5.003 1.00 0.00 C ATOM 121 O ILE A 11 4.502 -4.771 3.923 1.00 0.00 O ATOM 122 CB ILE A 11 3.730 -3.557 6.856 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.354 -3.664 6.149 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.752 -2.388 7.858 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.197 -4.009 7.097 1.00 0.00 C ATOM 0 H ILE A 11 3.812 -1.894 4.966 1.00 0.00 H new ATOM 0 HA ILE A 11 5.828 -3.301 6.476 1.00 0.00 H new ATOM 0 HB ILE A 11 3.854 -4.504 7.382 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.136 -2.718 5.653 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.414 -4.425 5.371 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.915 -2.485 8.549 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.688 -2.405 8.417 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.669 -1.445 7.318 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.267 -4.067 6.531 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.391 -4.970 7.574 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.109 -3.236 7.861 1.00 0.00 H new ATOM 137 N LEU A 12 5.843 -5.646 5.494 1.00 0.00 N ATOM 138 CA LEU A 12 6.115 -6.937 4.833 1.00 0.00 C ATOM 139 C LEU A 12 4.948 -7.939 5.026 1.00 0.00 C ATOM 140 O LEU A 12 5.145 -9.127 5.290 1.00 0.00 O ATOM 141 CB LEU A 12 7.474 -7.514 5.298 1.00 0.00 C ATOM 142 CG LEU A 12 8.726 -6.807 4.735 1.00 0.00 C ATOM 143 CD1 LEU A 12 8.977 -5.410 5.313 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.963 -7.654 5.046 1.00 0.00 C ATOM 0 H LEU A 12 6.306 -5.567 6.400 1.00 0.00 H new ATOM 0 HA LEU A 12 6.188 -6.760 3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.513 -7.472 6.386 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.516 -8.567 5.018 1.00 0.00 H new ATOM 0 HG LEU A 12 8.544 -6.694 3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.875 -4.986 4.863 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.124 -4.767 5.095 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.111 -5.481 6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.851 -7.160 4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.062 -7.770 6.125 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.858 -8.635 4.584 1.00 0.00 H new ATOM 156 N LYS A 13 3.708 -7.459 4.896 1.00 0.00 N ATOM 157 CA LYS A 13 2.482 -8.267 4.900 1.00 0.00 C ATOM 158 C LYS A 13 2.280 -8.918 3.527 1.00 0.00 C ATOM 159 O LYS A 13 2.067 -8.212 2.539 1.00 0.00 O ATOM 160 CB LYS A 13 1.302 -7.367 5.304 1.00 0.00 C ATOM 161 CG LYS A 13 0.021 -8.178 5.541 1.00 0.00 C ATOM 162 CD LYS A 13 -1.127 -7.275 6.006 1.00 0.00 C ATOM 163 CE LYS A 13 -2.323 -8.142 6.408 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.502 -7.312 6.765 1.00 0.00 N ATOM 0 H LYS A 13 3.522 -6.463 4.781 1.00 0.00 H new ATOM 0 HA LYS A 13 2.555 -9.078 5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.557 -6.818 6.210 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.125 -6.628 4.523 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.264 -8.690 4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.208 -8.948 6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.806 -6.665 6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.412 -6.590 5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.582 -8.810 5.586 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.049 -8.771 7.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.241 -7.917 7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.221 -6.590 7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.871 -6.847 5.911 1.00 0.00 H new ATOM 178 N LYS A 14 2.375 -10.249 3.437 1.00 0.00 N ATOM 179 CA LYS A 14 1.999 -11.001 2.231 1.00 0.00 C ATOM 180 C LYS A 14 0.489 -10.895 1.982 1.00 0.00 C ATOM 181 O LYS A 14 -0.302 -10.836 2.928 1.00 0.00 O ATOM 182 CB LYS A 14 2.483 -12.460 2.302 1.00 0.00 C ATOM 183 CG LYS A 14 1.912 -13.288 3.469 1.00 0.00 C ATOM 184 CD LYS A 14 2.390 -14.748 3.435 1.00 0.00 C ATOM 185 CE LYS A 14 3.906 -14.871 3.654 1.00 0.00 C ATOM 186 NZ LYS A 14 4.341 -16.292 3.661 1.00 0.00 N ATOM 0 H LYS A 14 2.715 -10.837 4.198 1.00 0.00 H new ATOM 0 HA LYS A 14 2.503 -10.554 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.226 -12.956 1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.571 -12.461 2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.208 -12.833 4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.823 -13.263 3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.867 -15.317 4.203 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.127 -15.192 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.433 -14.332 2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.178 -14.401 4.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.369 -16.340 3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.855 -16.800 4.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.103 -16.732 2.749 1.00 0.00 H new ATOM 200 N CYS A 15 0.092 -10.862 0.718 1.00 0.00 N ATOM 201 CA CYS A 15 -1.296 -10.644 0.286 1.00 0.00 C ATOM 202 C CYS A 15 -1.701 -11.429 -0.977 1.00 0.00 C ATOM 203 O CYS A 15 -0.878 -12.032 -1.670 1.00 0.00 O ATOM 204 CB CYS A 15 -1.505 -9.134 0.086 1.00 0.00 C ATOM 205 SG CYS A 15 -0.379 -8.371 -1.116 1.00 0.00 S ATOM 0 H CYS A 15 0.737 -10.989 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.948 -11.032 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.532 -8.962 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.385 -8.633 1.047 1.00 0.00 H new ATOM 210 N ARG A 16 -3.002 -11.379 -1.280 1.00 0.00 N ATOM 211 CA ARG A 16 -3.677 -11.895 -2.481 1.00 0.00 C ATOM 212 C ARG A 16 -4.384 -10.773 -3.258 1.00 0.00 C ATOM 213 O ARG A 16 -4.496 -10.864 -4.485 1.00 0.00 O ATOM 214 CB ARG A 16 -4.655 -12.997 -2.030 1.00 0.00 C ATOM 215 CG ARG A 16 -5.379 -13.706 -3.186 1.00 0.00 C ATOM 216 CD ARG A 16 -6.272 -14.851 -2.682 1.00 0.00 C ATOM 217 NE ARG A 16 -7.396 -14.360 -1.856 1.00 0.00 N ATOM 218 CZ ARG A 16 -8.240 -15.084 -1.144 1.00 0.00 C ATOM 219 NH1 ARG A 16 -8.179 -16.385 -1.101 1.00 0.00 N ATOM 220 NH2 ARG A 16 -9.179 -14.508 -0.447 1.00 0.00 N ATOM 0 H ARG A 16 -3.666 -10.942 -0.641 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.947 -12.314 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.107 -13.739 -1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.399 -12.558 -1.365 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.987 -12.984 -3.732 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.644 -14.100 -3.888 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.665 -15.405 -3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.671 -15.548 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.535 -13.350 -1.834 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.460 -16.880 -1.630 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.850 -16.909 -0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.265 -13.492 -0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.827 -15.074 0.101 1.00 0.00 H new ATOM 234 N ARG A 17 -4.823 -9.704 -2.579 1.00 0.00 N ATOM 235 CA ARG A 17 -5.427 -8.499 -3.183 1.00 0.00 C ATOM 236 C ARG A 17 -5.147 -7.240 -2.367 1.00 0.00 C ATOM 237 O ARG A 17 -4.614 -7.292 -1.267 1.00 0.00 O ATOM 238 CB ARG A 17 -6.940 -8.721 -3.364 1.00 0.00 C ATOM 239 CG ARG A 17 -7.667 -7.853 -4.406 1.00 0.00 C ATOM 240 CD ARG A 17 -7.107 -7.946 -5.839 1.00 0.00 C ATOM 241 NE ARG A 17 -5.983 -7.013 -6.082 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.758 -7.263 -6.512 1.00 0.00 C ATOM 243 NH1 ARG A 17 -4.320 -8.464 -6.762 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.926 -6.275 -6.657 1.00 0.00 N ATOM 0 H ARG A 17 -4.768 -9.648 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.966 -8.340 -4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.097 -9.767 -3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.421 -8.561 -2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.719 -8.139 -4.424 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.625 -6.813 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.772 -8.966 -6.027 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.906 -7.737 -6.550 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.184 -6.032 -5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.932 -9.268 -6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.365 -8.600 -7.092 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.222 -5.323 -6.440 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.977 -6.451 -6.988 1.00 0.00 H new ATOM 258 N ASP A 18 -5.529 -6.090 -2.902 1.00 0.00 N ATOM 259 CA ASP A 18 -5.289 -4.764 -2.308 1.00 0.00 C ATOM 260 C ASP A 18 -6.056 -4.562 -0.989 1.00 0.00 C ATOM 261 O ASP A 18 -5.600 -3.830 -0.109 1.00 0.00 O ATOM 262 CB ASP A 18 -5.667 -3.663 -3.309 1.00 0.00 C ATOM 263 CG ASP A 18 -5.000 -3.878 -4.669 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.760 -3.766 -4.760 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.700 -4.257 -5.636 1.00 0.00 O ATOM 0 H ASP A 18 -6.031 -6.042 -3.789 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.226 -4.703 -2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.750 -3.642 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.373 -2.692 -2.910 1.00 0.00 H new ATOM 270 N SER A 19 -7.188 -5.256 -0.824 1.00 0.00 N ATOM 271 CA SER A 19 -8.015 -5.268 0.394 1.00 0.00 C ATOM 272 C SER A 19 -7.307 -5.919 1.591 1.00 0.00 C ATOM 273 O SER A 19 -7.675 -5.667 2.741 1.00 0.00 O ATOM 274 CB SER A 19 -9.325 -6.021 0.132 1.00 0.00 C ATOM 275 OG SER A 19 -10.014 -5.464 -0.979 1.00 0.00 O ATOM 0 H SER A 19 -7.570 -5.848 -1.562 1.00 0.00 H new ATOM 0 HA SER A 19 -8.209 -4.225 0.645 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.113 -7.074 -0.056 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.959 -5.977 1.018 1.00 0.00 H new ATOM 0 HG SER A 19 -10.846 -5.960 -1.130 1.00 0.00 H new ATOM 281 N ASP A 20 -6.273 -6.730 1.340 1.00 0.00 N ATOM 282 CA ASP A 20 -5.387 -7.268 2.391 1.00 0.00 C ATOM 283 C ASP A 20 -4.481 -6.199 3.029 1.00 0.00 C ATOM 284 O ASP A 20 -4.047 -6.361 4.170 1.00 0.00 O ATOM 285 CB ASP A 20 -4.483 -8.357 1.792 1.00 0.00 C ATOM 286 CG ASP A 20 -5.242 -9.625 1.379 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.068 -10.138 2.171 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.962 -10.141 0.273 1.00 0.00 O ATOM 0 H ASP A 20 -6.022 -7.036 0.400 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.039 -7.664 3.169 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.968 -7.952 0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.717 -8.623 2.520 1.00 0.00 H new ATOM 293 N CYS A 21 -4.181 -5.115 2.311 1.00 0.00 N ATOM 294 CA CYS A 21 -3.167 -4.129 2.684 1.00 0.00 C ATOM 295 C CYS A 21 -3.742 -2.895 3.417 1.00 0.00 C ATOM 296 O CYS A 21 -4.929 -2.576 3.260 1.00 0.00 O ATOM 297 CB CYS A 21 -2.421 -3.734 1.401 1.00 0.00 C ATOM 298 SG CYS A 21 -1.594 -5.119 0.573 1.00 0.00 S ATOM 0 H CYS A 21 -4.649 -4.894 1.432 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.486 -4.577 3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.128 -3.279 0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.679 -2.974 1.644 1.00 0.00 H new ATOM 303 N PRO A 22 -2.917 -2.167 4.203 1.00 0.00 N ATOM 304 CA PRO A 22 -3.340 -0.939 4.883 1.00 0.00 C ATOM 305 C PRO A 22 -3.547 0.233 3.906 1.00 0.00 C ATOM 306 O PRO A 22 -3.024 0.224 2.790 1.00 0.00 O ATOM 307 CB PRO A 22 -2.234 -0.650 5.908 1.00 0.00 C ATOM 308 CG PRO A 22 -0.989 -1.251 5.261 1.00 0.00 C ATOM 309 CD PRO A 22 -1.536 -2.486 4.547 1.00 0.00 C ATOM 0 HA PRO A 22 -4.311 -1.063 5.362 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.119 0.419 6.085 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.449 -1.111 6.872 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.521 -0.556 4.564 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.235 -1.514 6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.953 -2.712 3.654 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.486 -3.364 5.191 1.00 0.00 H new ATOM 317 N GLY A 23 -4.286 1.252 4.359 1.00 0.00 N ATOM 318 CA GLY A 23 -4.777 2.447 3.644 1.00 0.00 C ATOM 319 C GLY A 23 -4.190 2.749 2.258 1.00 0.00 C ATOM 320 O GLY A 23 -4.865 2.574 1.241 1.00 0.00 O ATOM 0 H GLY A 23 -4.588 1.266 5.333 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.857 2.351 3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.596 3.314 4.279 1.00 0.00 H new ATOM 324 N ALA A 24 -2.951 3.253 2.219 1.00 0.00 N ATOM 325 CA ALA A 24 -2.293 3.755 1.009 1.00 0.00 C ATOM 326 C ALA A 24 -1.497 2.695 0.212 1.00 0.00 C ATOM 327 O ALA A 24 -1.027 2.977 -0.894 1.00 0.00 O ATOM 328 CB ALA A 24 -1.390 4.918 1.432 1.00 0.00 C ATOM 0 H ALA A 24 -2.364 3.324 3.050 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.070 4.073 0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.881 5.320 0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.995 5.700 1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.651 4.562 2.150 1.00 0.00 H new ATOM 334 N CYS A 25 -1.319 1.483 0.752 1.00 0.00 N ATOM 335 CA CYS A 25 -0.692 0.375 0.033 1.00 0.00 C ATOM 336 C CYS A 25 -1.611 -0.251 -1.038 1.00 0.00 C ATOM 337 O CYS A 25 -2.834 -0.079 -1.055 1.00 0.00 O ATOM 338 CB CYS A 25 -0.222 -0.724 1.007 1.00 0.00 C ATOM 339 SG CYS A 25 1.363 -0.568 1.866 1.00 0.00 S ATOM 0 H CYS A 25 -1.607 1.246 1.701 1.00 0.00 H new ATOM 0 HA CYS A 25 0.168 0.806 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.993 -0.830 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.195 -1.660 0.449 1.00 0.00 H new ATOM 344 N ILE A 26 -0.980 -1.055 -1.887 1.00 0.00 N ATOM 345 CA ILE A 26 -1.534 -1.984 -2.877 1.00 0.00 C ATOM 346 C ILE A 26 -0.878 -3.358 -2.680 1.00 0.00 C ATOM 347 O ILE A 26 0.192 -3.455 -2.073 1.00 0.00 O ATOM 348 CB ILE A 26 -1.281 -1.467 -4.315 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.213 -1.146 -4.565 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.170 -0.243 -4.590 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.590 -1.074 -6.047 1.00 0.00 C ATOM 0 H ILE A 26 0.040 -1.077 -1.904 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.612 -2.065 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.546 -2.261 -5.013 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.455 -0.194 -4.092 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.825 -1.907 -4.081 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.989 0.118 -5.603 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.218 -0.524 -4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.934 0.546 -3.876 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.652 -0.845 -6.142 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.381 -2.032 -6.522 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.006 -0.293 -6.534 1.00 0.00 H new ATOM 363 N CYS A 27 -1.479 -4.419 -3.215 1.00 0.00 N ATOM 364 CA CYS A 27 -0.854 -5.737 -3.295 1.00 0.00 C ATOM 365 C CYS A 27 -0.009 -5.811 -4.576 1.00 0.00 C ATOM 366 O CYS A 27 -0.537 -5.939 -5.686 1.00 0.00 O ATOM 367 CB CYS A 27 -1.922 -6.826 -3.194 1.00 0.00 C ATOM 368 SG CYS A 27 -1.269 -8.498 -2.946 1.00 0.00 S ATOM 0 H CYS A 27 -2.420 -4.388 -3.608 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.177 -5.903 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.592 -6.585 -2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.521 -6.815 -4.104 1.00 0.00 H new ATOM 373 N ARG A 28 1.304 -5.628 -4.410 1.00 0.00 N ATOM 374 CA ARG A 28 2.328 -5.537 -5.461 1.00 0.00 C ATOM 375 C ARG A 28 2.464 -6.866 -6.226 1.00 0.00 C ATOM 376 O ARG A 28 1.939 -7.908 -5.822 1.00 0.00 O ATOM 377 CB ARG A 28 3.673 -5.144 -4.807 1.00 0.00 C ATOM 378 CG ARG A 28 3.668 -3.804 -4.046 1.00 0.00 C ATOM 379 CD ARG A 28 3.717 -2.581 -4.969 1.00 0.00 C ATOM 380 NE ARG A 28 5.048 -2.423 -5.590 1.00 0.00 N ATOM 381 CZ ARG A 28 5.359 -1.765 -6.693 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.469 -1.137 -7.409 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.592 -1.723 -7.105 1.00 0.00 N ATOM 0 H ARG A 28 1.709 -5.533 -3.479 1.00 0.00 H new ATOM 0 HA ARG A 28 2.032 -4.778 -6.186 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.967 -5.934 -4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.437 -5.099 -5.584 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.772 -3.748 -3.428 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.523 -3.775 -3.370 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.961 -2.681 -5.748 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.471 -1.684 -4.400 1.00 0.00 H new ATOM 0 HE ARG A 28 5.823 -2.878 -5.108 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.490 -1.142 -7.124 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.752 -0.641 -8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.323 -2.199 -6.576 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.828 -1.214 -7.957 1.00 0.00 H new ATOM 397 N GLY A 29 3.227 -6.848 -7.316 1.00 0.00 N ATOM 398 CA GLY A 29 3.383 -7.974 -8.253 1.00 0.00 C ATOM 399 C GLY A 29 4.138 -9.181 -7.681 1.00 0.00 C ATOM 400 O GLY A 29 4.038 -10.288 -8.216 1.00 0.00 O ATOM 0 H GLY A 29 3.772 -6.029 -7.586 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.394 -8.300 -8.576 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.908 -7.621 -9.141 1.00 0.00 H new ATOM 404 N ASN A 30 4.869 -8.984 -6.579 1.00 0.00 N ATOM 405 CA ASN A 30 5.561 -10.034 -5.820 1.00 0.00 C ATOM 406 C ASN A 30 4.672 -10.761 -4.777 1.00 0.00 C ATOM 407 O ASN A 30 5.146 -11.686 -4.117 1.00 0.00 O ATOM 408 CB ASN A 30 6.824 -9.432 -5.171 1.00 0.00 C ATOM 409 CG ASN A 30 6.546 -8.577 -3.943 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.512 -7.939 -3.815 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.459 -8.534 -3.000 1.00 0.00 N ATOM 0 H ASN A 30 5.001 -8.056 -6.176 1.00 0.00 H new ATOM 0 HA ASN A 30 5.838 -10.816 -6.528 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.497 -10.243 -4.891 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.346 -8.826 -5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.303 -7.970 -2.165 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.324 -9.065 -3.103 1.00 0.00 H new ATOM 418 N GLY A 31 3.405 -10.360 -4.609 1.00 0.00 N ATOM 419 CA GLY A 31 2.465 -10.967 -3.655 1.00 0.00 C ATOM 420 C GLY A 31 2.551 -10.416 -2.223 1.00 0.00 C ATOM 421 O GLY A 31 2.158 -11.097 -1.277 1.00 0.00 O ATOM 0 H GLY A 31 2.997 -9.591 -5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.450 -10.821 -4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.642 -12.042 -3.626 1.00 0.00 H new ATOM 425 N TYR A 32 3.070 -9.198 -2.046 1.00 0.00 N ATOM 426 CA TYR A 32 3.158 -8.485 -0.765 1.00 0.00 C ATOM 427 C TYR A 32 2.632 -7.045 -0.873 1.00 0.00 C ATOM 428 O TYR A 32 2.558 -6.467 -1.960 1.00 0.00 O ATOM 429 CB TYR A 32 4.615 -8.474 -0.282 1.00 0.00 C ATOM 430 CG TYR A 32 5.122 -9.731 0.400 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.484 -10.868 -0.347 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.308 -9.726 1.795 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.030 -11.995 0.302 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.889 -10.831 2.446 1.00 0.00 C ATOM 435 CZ TYR A 32 6.245 -11.975 1.698 1.00 0.00 C ATOM 436 OH TYR A 32 6.784 -13.062 2.317 1.00 0.00 O ATOM 0 H TYR A 32 3.456 -8.659 -2.821 1.00 0.00 H new ATOM 0 HA TYR A 32 2.531 -9.011 -0.045 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.255 -8.272 -1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.737 -7.640 0.409 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.344 -10.877 -1.418 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.002 -8.866 2.372 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.284 -12.875 -0.270 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.062 -10.804 3.512 1.00 0.00 H new ATOM 0 HH TYR A 32 6.867 -12.884 3.277 1.00 0.00 H new ATOM 446 N CYS A 33 2.276 -6.451 0.264 1.00 0.00 N ATOM 447 CA CYS A 33 1.859 -5.056 0.342 1.00 0.00 C ATOM 448 C CYS A 33 3.028 -4.086 0.082 1.00 0.00 C ATOM 449 O CYS A 33 4.170 -4.335 0.479 1.00 0.00 O ATOM 450 CB CYS A 33 1.211 -4.811 1.711 1.00 0.00 C ATOM 451 SG CYS A 33 -0.287 -5.796 1.984 1.00 0.00 S ATOM 0 H CYS A 33 2.269 -6.930 1.164 1.00 0.00 H new ATOM 0 HA CYS A 33 1.129 -4.859 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.935 -5.039 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.964 -3.753 1.804 1.00 0.00 H new ATOM 456 N GLY A 34 2.735 -2.950 -0.554 1.00 0.00 N ATOM 457 CA GLY A 34 3.682 -1.853 -0.785 1.00 0.00 C ATOM 458 C GLY A 34 2.979 -0.584 -1.260 1.00 0.00 C ATOM 459 O GLY A 34 1.820 -0.634 -1.668 1.00 0.00 O ATOM 0 H GLY A 34 1.807 -2.761 -0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.226 -1.643 0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.418 -2.160 -1.528 1.00 0.00 H new TER 463 GLY A 34