USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 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 Set 1.1: A 13 LYS NZ :NH3+ 134:sc= -1.15 (180deg=-0.98) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 148:sc= 0.049 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.171 (180deg=-0.171) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.14 USER MOD Single : A 10 LYS NZ :NH3+ 134:sc= -2.1 (180deg=-4.88!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0798 USER MOD Single : A 30 ASN : amide:sc= -1.17 K(o=-1.2,f=-7.9!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.239 11.008 1.821 1.00 0.00 N ATOM 2 CA SER A 1 4.630 10.965 2.367 1.00 0.00 C ATOM 3 C SER A 1 4.684 11.616 3.753 1.00 0.00 C ATOM 4 O SER A 1 4.130 12.675 3.979 1.00 0.00 O ATOM 5 CB SER A 1 5.574 11.715 1.400 1.00 0.00 C ATOM 6 OG SER A 1 5.047 13.033 1.321 1.00 0.00 O ATOM 0 H3 SER A 1 3.221 10.563 0.881 1.00 0.00 H new ATOM 0 HA SER A 1 4.945 9.926 2.463 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.598 11.721 1.773 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.595 11.239 0.420 1.00 0.00 H new ATOM 0 HG SER A 1 5.602 13.572 0.720 1.00 0.00 H new ATOM 12 N GLY A 2 5.364 10.932 4.632 1.00 0.00 N ATOM 13 CA GLY A 2 5.533 11.401 6.041 1.00 0.00 C ATOM 14 C GLY A 2 4.703 10.526 6.979 1.00 0.00 C ATOM 15 O GLY A 2 3.638 10.922 7.413 1.00 0.00 O ATOM 0 H GLY A 2 5.822 10.044 4.428 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.585 11.359 6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.221 12.442 6.128 1.00 0.00 H new ATOM 19 N SER A 3 5.223 9.356 7.259 1.00 0.00 N ATOM 20 CA SER A 3 4.522 8.393 8.164 1.00 0.00 C ATOM 21 C SER A 3 4.983 8.666 9.609 1.00 0.00 C ATOM 22 O SER A 3 5.017 9.810 10.023 1.00 0.00 O ATOM 23 CB SER A 3 4.888 6.971 7.677 1.00 0.00 C ATOM 24 OG SER A 3 4.054 6.100 8.431 1.00 0.00 O ATOM 0 H SER A 3 6.115 9.023 6.894 1.00 0.00 H new ATOM 0 HA SER A 3 3.437 8.499 8.145 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.709 6.861 6.607 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.942 6.754 7.848 1.00 0.00 H new ATOM 0 HG SER A 3 4.231 5.172 8.172 1.00 0.00 H new ATOM 30 N ASP A 4 5.324 7.632 10.338 1.00 0.00 N ATOM 31 CA ASP A 4 5.788 7.798 11.752 1.00 0.00 C ATOM 32 C ASP A 4 7.124 8.557 11.764 1.00 0.00 C ATOM 33 O ASP A 4 7.493 9.168 12.747 1.00 0.00 O ATOM 34 CB ASP A 4 5.961 6.406 12.380 1.00 0.00 C ATOM 35 CG ASP A 4 4.623 5.647 12.305 1.00 0.00 C ATOM 36 OD1 ASP A 4 4.411 5.020 11.278 1.00 0.00 O ATOM 37 OD2 ASP A 4 3.889 5.738 13.275 1.00 0.00 O ATOM 0 H ASP A 4 5.300 6.667 10.009 1.00 0.00 H new ATOM 0 HA ASP A 4 5.057 8.367 12.326 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.738 5.851 11.854 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.282 6.499 13.417 1.00 0.00 H new ATOM 42 N GLY A 5 7.798 8.478 10.644 1.00 0.00 N ATOM 43 CA GLY A 5 9.116 9.151 10.465 1.00 0.00 C ATOM 44 C GLY A 5 9.743 8.722 9.133 1.00 0.00 C ATOM 45 O GLY A 5 10.949 8.765 8.986 1.00 0.00 O ATOM 0 H GLY A 5 7.478 7.960 9.826 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.987 10.233 10.485 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.781 8.894 11.290 1.00 0.00 H new ATOM 49 N GLY A 6 8.906 8.323 8.202 1.00 0.00 N ATOM 50 CA GLY A 6 9.378 7.878 6.866 1.00 0.00 C ATOM 51 C GLY A 6 9.002 8.908 5.803 1.00 0.00 C ATOM 52 O GLY A 6 8.737 10.060 6.091 1.00 0.00 O ATOM 0 H GLY A 6 7.894 8.290 8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.459 7.739 6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.936 6.912 6.619 1.00 0.00 H new ATOM 56 N VAL A 7 8.997 8.417 4.597 1.00 0.00 N ATOM 57 CA VAL A 7 8.664 9.235 3.383 1.00 0.00 C ATOM 58 C VAL A 7 8.028 8.315 2.325 1.00 0.00 C ATOM 59 O VAL A 7 8.137 7.105 2.409 1.00 0.00 O ATOM 60 CB VAL A 7 9.980 9.882 2.821 1.00 0.00 C ATOM 61 CG1 VAL A 7 9.696 10.767 1.581 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.678 10.756 3.888 1.00 0.00 C ATOM 0 H VAL A 7 9.218 7.443 4.389 1.00 0.00 H new ATOM 0 HA VAL A 7 7.962 10.028 3.640 1.00 0.00 H new ATOM 0 HB VAL A 7 10.631 9.055 2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.630 11.198 1.220 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.249 10.159 0.795 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.009 11.568 1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.585 11.189 3.467 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.006 11.555 4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.936 10.141 4.750 1.00 0.00 H new ATOM 72 N CYS A 8 7.383 8.926 1.362 1.00 0.00 N ATOM 73 CA CYS A 8 6.715 8.168 0.256 1.00 0.00 C ATOM 74 C CYS A 8 7.133 8.789 -1.094 1.00 0.00 C ATOM 75 O CYS A 8 7.247 9.996 -1.181 1.00 0.00 O ATOM 76 CB CYS A 8 5.204 8.274 0.421 1.00 0.00 C ATOM 77 SG CYS A 8 4.170 7.327 -0.715 1.00 0.00 S ATOM 0 H CYS A 8 7.289 9.939 1.294 1.00 0.00 H new ATOM 0 HA CYS A 8 7.010 7.119 0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.955 7.967 1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.929 9.325 0.329 1.00 0.00 H new ATOM 82 N PRO A 9 7.353 7.978 -2.110 1.00 0.00 N ATOM 83 CA PRO A 9 7.640 8.477 -3.487 1.00 0.00 C ATOM 84 C PRO A 9 6.372 9.087 -4.099 1.00 0.00 C ATOM 85 O PRO A 9 5.271 8.771 -3.691 1.00 0.00 O ATOM 86 CB PRO A 9 8.138 7.268 -4.270 1.00 0.00 C ATOM 87 CG PRO A 9 7.745 6.022 -3.458 1.00 0.00 C ATOM 88 CD PRO A 9 7.351 6.486 -2.044 1.00 0.00 C ATOM 0 HA PRO A 9 8.390 9.268 -3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.690 7.239 -5.263 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.218 7.315 -4.408 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.914 5.502 -3.935 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.576 5.319 -3.411 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.369 6.105 -1.763 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.059 6.123 -1.298 1.00 0.00 H new ATOM 96 N LYS A 10 6.577 9.946 -5.065 1.00 0.00 N ATOM 97 CA LYS A 10 5.431 10.618 -5.752 1.00 0.00 C ATOM 98 C LYS A 10 4.835 9.629 -6.765 1.00 0.00 C ATOM 99 O LYS A 10 5.291 9.522 -7.887 1.00 0.00 O ATOM 100 CB LYS A 10 5.962 11.886 -6.447 1.00 0.00 C ATOM 101 CG LYS A 10 6.583 12.816 -5.374 1.00 0.00 C ATOM 102 CD LYS A 10 6.991 14.198 -5.955 1.00 0.00 C ATOM 103 CE LYS A 10 8.143 14.096 -6.984 1.00 0.00 C ATOM 104 NZ LYS A 10 7.684 13.458 -8.251 1.00 0.00 N ATOM 0 H LYS A 10 7.499 10.213 -5.411 1.00 0.00 H new ATOM 0 HA LYS A 10 4.651 10.909 -5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.708 11.622 -7.196 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.153 12.398 -6.969 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.867 12.962 -4.565 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.459 12.333 -4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.125 14.658 -6.430 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.294 14.855 -5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.533 15.092 -7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.963 13.517 -6.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.030 14.009 -9.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.057 12.489 -8.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.645 13.431 -8.269 1.00 0.00 H new ATOM 118 N ILE A 11 3.822 8.936 -6.309 1.00 0.00 N ATOM 119 CA ILE A 11 3.114 7.920 -7.152 1.00 0.00 C ATOM 120 C ILE A 11 1.602 8.181 -7.184 1.00 0.00 C ATOM 121 O ILE A 11 1.024 8.625 -6.210 1.00 0.00 O ATOM 122 CB ILE A 11 3.422 6.506 -6.567 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.010 6.455 -5.054 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.939 6.225 -6.736 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.367 5.105 -4.404 1.00 0.00 C ATOM 0 H ILE A 11 3.446 9.033 -5.366 1.00 0.00 H new ATOM 0 HA ILE A 11 3.468 7.985 -8.181 1.00 0.00 H new ATOM 0 HB ILE A 11 2.852 5.743 -7.097 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.509 7.260 -4.515 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.938 6.628 -4.964 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.174 5.240 -6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.199 6.255 -7.794 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.511 6.982 -6.200 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.064 5.114 -3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.847 4.301 -4.925 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.443 4.943 -4.469 1.00 0.00 H new ATOM 137 N LEU A 12 1.013 7.893 -8.319 1.00 0.00 N ATOM 138 CA LEU A 12 -0.459 8.092 -8.509 1.00 0.00 C ATOM 139 C LEU A 12 -1.219 6.819 -8.105 1.00 0.00 C ATOM 140 O LEU A 12 -2.193 6.433 -8.724 1.00 0.00 O ATOM 141 CB LEU A 12 -0.721 8.434 -9.998 1.00 0.00 C ATOM 142 CG LEU A 12 0.007 9.745 -10.408 1.00 0.00 C ATOM 143 CD1 LEU A 12 -0.170 9.962 -11.925 1.00 0.00 C ATOM 144 CD2 LEU A 12 -0.597 10.963 -9.665 1.00 0.00 C ATOM 0 H LEU A 12 1.498 7.522 -9.136 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.811 8.909 -7.879 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.380 7.613 -10.628 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.793 8.541 -10.166 1.00 0.00 H new ATOM 0 HG LEU A 12 1.062 9.654 -10.148 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.337 10.880 -12.223 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.259 9.118 -12.466 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.231 10.042 -12.160 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.073 11.870 -9.967 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.654 11.054 -9.915 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.490 10.823 -8.589 1.00 0.00 H new ATOM 156 N LYS A 13 -0.734 6.207 -7.055 1.00 0.00 N ATOM 157 CA LYS A 13 -1.361 4.958 -6.534 1.00 0.00 C ATOM 158 C LYS A 13 -2.425 5.346 -5.515 1.00 0.00 C ATOM 159 O LYS A 13 -2.159 6.073 -4.576 1.00 0.00 O ATOM 160 CB LYS A 13 -0.272 4.083 -5.875 1.00 0.00 C ATOM 161 CG LYS A 13 0.738 3.548 -6.927 1.00 0.00 C ATOM 162 CD LYS A 13 0.289 2.197 -7.561 1.00 0.00 C ATOM 163 CE LYS A 13 -1.040 2.281 -8.345 1.00 0.00 C ATOM 164 NZ LYS A 13 -0.979 3.346 -9.388 1.00 0.00 N ATOM 0 H LYS A 13 0.081 6.525 -6.531 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.823 4.389 -7.341 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.259 4.666 -5.122 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.740 3.245 -5.358 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.863 4.291 -7.715 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.712 3.417 -6.455 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.073 1.844 -8.231 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.186 1.453 -6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.251 1.320 -8.814 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.860 2.487 -7.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.358 2.977 -10.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.545 4.163 -9.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.009 3.641 -9.526 1.00 0.00 H new ATOM 178 N LYS A 14 -3.607 4.837 -5.743 1.00 0.00 N ATOM 179 CA LYS A 14 -4.751 5.125 -4.837 1.00 0.00 C ATOM 180 C LYS A 14 -4.550 4.377 -3.519 1.00 0.00 C ATOM 181 O LYS A 14 -3.885 3.360 -3.467 1.00 0.00 O ATOM 182 CB LYS A 14 -6.075 4.659 -5.467 1.00 0.00 C ATOM 183 CG LYS A 14 -6.465 5.456 -6.751 1.00 0.00 C ATOM 184 CD LYS A 14 -5.434 5.342 -7.909 1.00 0.00 C ATOM 185 CE LYS A 14 -5.222 3.880 -8.348 1.00 0.00 C ATOM 186 NZ LYS A 14 -4.136 3.826 -9.369 1.00 0.00 N ATOM 0 H LYS A 14 -3.828 4.226 -6.529 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.795 6.201 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.998 3.600 -5.715 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.873 4.757 -4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.433 5.102 -7.105 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.587 6.507 -6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.777 5.930 -8.760 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.482 5.767 -7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.960 3.264 -7.488 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.146 3.474 -8.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.622 2.926 -9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.550 3.897 -10.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.478 4.617 -9.218 1.00 0.00 H new ATOM 200 N CYS A 15 -5.146 4.925 -2.497 1.00 0.00 N ATOM 201 CA CYS A 15 -5.048 4.316 -1.137 1.00 0.00 C ATOM 202 C CYS A 15 -6.380 4.343 -0.380 1.00 0.00 C ATOM 203 O CYS A 15 -7.033 5.365 -0.293 1.00 0.00 O ATOM 204 CB CYS A 15 -3.991 5.078 -0.356 1.00 0.00 C ATOM 205 SG CYS A 15 -4.249 6.852 -0.119 1.00 0.00 S ATOM 0 H CYS A 15 -5.703 5.778 -2.545 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.777 3.266 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.901 4.616 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.035 4.941 -0.861 1.00 0.00 H new ATOM 210 N ARG A 16 -6.729 3.194 0.141 1.00 0.00 N ATOM 211 CA ARG A 16 -7.998 3.029 0.923 1.00 0.00 C ATOM 212 C ARG A 16 -7.693 3.516 2.346 1.00 0.00 C ATOM 213 O ARG A 16 -8.414 4.302 2.929 1.00 0.00 O ATOM 214 CB ARG A 16 -8.393 1.540 0.945 1.00 0.00 C ATOM 215 CG ARG A 16 -8.580 1.017 -0.498 1.00 0.00 C ATOM 216 CD ARG A 16 -8.909 -0.488 -0.462 1.00 0.00 C ATOM 217 NE ARG A 16 -10.186 -0.683 0.293 1.00 0.00 N ATOM 218 CZ ARG A 16 -10.561 -1.867 0.713 1.00 0.00 C ATOM 219 NH1 ARG A 16 -9.824 -2.920 0.481 1.00 0.00 N ATOM 220 NH2 ARG A 16 -11.687 -1.955 1.365 1.00 0.00 N ATOM 0 H ARG A 16 -6.175 2.341 0.056 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.822 3.592 0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.623 0.959 1.453 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.316 1.409 1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.383 1.564 -0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.673 1.188 -1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.006 -0.878 -1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.100 -1.040 0.016 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.779 0.124 0.485 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.947 -2.826 -0.031 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.125 -3.836 0.812 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.245 -1.118 1.534 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.009 -2.861 1.706 1.00 0.00 H new ATOM 234 N ARG A 17 -6.597 2.993 2.830 1.00 0.00 N ATOM 235 CA ARG A 17 -6.055 3.290 4.190 1.00 0.00 C ATOM 236 C ARG A 17 -4.585 3.696 4.003 1.00 0.00 C ATOM 237 O ARG A 17 -4.056 3.609 2.912 1.00 0.00 O ATOM 238 CB ARG A 17 -6.156 2.019 5.070 1.00 0.00 C ATOM 239 CG ARG A 17 -5.399 0.863 4.380 1.00 0.00 C ATOM 240 CD ARG A 17 -5.454 -0.429 5.202 1.00 0.00 C ATOM 241 NE ARG A 17 -4.627 -1.450 4.481 1.00 0.00 N ATOM 242 CZ ARG A 17 -5.026 -2.009 3.364 1.00 0.00 C ATOM 243 NH1 ARG A 17 -6.180 -1.701 2.832 1.00 0.00 N ATOM 244 NH2 ARG A 17 -4.235 -2.879 2.801 1.00 0.00 N ATOM 0 H ARG A 17 -6.024 2.333 2.304 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.613 4.087 4.680 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.732 2.210 6.056 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.201 1.748 5.219 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.829 0.685 3.395 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.359 1.151 4.226 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.068 -0.262 6.207 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.483 -0.773 5.309 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.724 -1.719 4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.785 -1.017 3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.476 -2.145 1.963 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.338 -3.105 3.230 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.513 -3.333 1.931 1.00 0.00 H new ATOM 258 N ASP A 18 -3.967 4.126 5.071 1.00 0.00 N ATOM 259 CA ASP A 18 -2.545 4.551 5.029 1.00 0.00 C ATOM 260 C ASP A 18 -1.611 3.491 4.431 1.00 0.00 C ATOM 261 O ASP A 18 -0.865 3.762 3.508 1.00 0.00 O ATOM 262 CB ASP A 18 -2.160 4.895 6.465 1.00 0.00 C ATOM 263 CG ASP A 18 -3.045 6.060 6.950 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.697 7.183 6.621 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.020 5.759 7.618 1.00 0.00 O ATOM 0 H ASP A 18 -4.403 4.201 5.990 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.435 5.410 4.367 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.293 4.026 7.110 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.107 5.173 6.517 1.00 0.00 H new ATOM 270 N SER A 19 -1.693 2.311 4.981 1.00 0.00 N ATOM 271 CA SER A 19 -0.844 1.173 4.512 1.00 0.00 C ATOM 272 C SER A 19 -1.278 0.567 3.167 1.00 0.00 C ATOM 273 O SER A 19 -0.717 -0.413 2.717 1.00 0.00 O ATOM 274 CB SER A 19 -0.878 0.122 5.601 1.00 0.00 C ATOM 275 OG SER A 19 -2.243 -0.259 5.714 1.00 0.00 O ATOM 0 H SER A 19 -2.323 2.081 5.749 1.00 0.00 H new ATOM 0 HA SER A 19 0.162 1.550 4.329 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.252 -0.732 5.343 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.502 0.520 6.543 1.00 0.00 H new ATOM 0 HG SER A 19 -2.335 -0.945 6.408 1.00 0.00 H new ATOM 281 N ASP A 20 -2.266 1.178 2.570 1.00 0.00 N ATOM 282 CA ASP A 20 -2.791 0.692 1.249 1.00 0.00 C ATOM 283 C ASP A 20 -1.820 1.132 0.144 1.00 0.00 C ATOM 284 O ASP A 20 -1.876 0.658 -0.974 1.00 0.00 O ATOM 285 CB ASP A 20 -4.163 1.301 0.994 1.00 0.00 C ATOM 286 CG ASP A 20 -4.904 0.512 -0.100 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.583 -0.424 0.289 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.755 0.880 -1.252 1.00 0.00 O ATOM 0 H ASP A 20 -2.740 2.002 2.940 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.878 -0.394 1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.747 1.296 1.914 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.055 2.342 0.691 1.00 0.00 H new ATOM 293 N CYS A 21 -0.958 2.039 0.523 1.00 0.00 N ATOM 294 CA CYS A 21 0.067 2.592 -0.403 1.00 0.00 C ATOM 295 C CYS A 21 1.325 1.694 -0.320 1.00 0.00 C ATOM 296 O CYS A 21 1.580 1.145 0.735 1.00 0.00 O ATOM 297 CB CYS A 21 0.421 3.985 0.035 1.00 0.00 C ATOM 298 SG CYS A 21 1.662 4.707 -1.054 1.00 0.00 S ATOM 0 H CYS A 21 -0.924 2.429 1.465 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.313 2.618 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.473 4.608 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.797 3.964 1.058 1.00 0.00 H new ATOM 303 N PRO A 22 2.079 1.554 -1.392 1.00 0.00 N ATOM 304 CA PRO A 22 3.374 0.802 -1.357 1.00 0.00 C ATOM 305 C PRO A 22 4.418 1.606 -0.562 1.00 0.00 C ATOM 306 O PRO A 22 4.207 2.771 -0.292 1.00 0.00 O ATOM 307 CB PRO A 22 3.771 0.598 -2.823 1.00 0.00 C ATOM 308 CG PRO A 22 2.660 1.232 -3.687 1.00 0.00 C ATOM 309 CD PRO A 22 1.792 2.093 -2.759 1.00 0.00 C ATOM 0 HA PRO A 22 3.295 -0.163 -0.856 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.734 1.065 -3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.877 -0.463 -3.049 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.092 1.840 -4.482 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.059 0.460 -4.167 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.052 3.149 -2.835 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.734 2.007 -3.008 1.00 0.00 H new ATOM 317 N GLY A 23 5.511 0.976 -0.205 1.00 0.00 N ATOM 318 CA GLY A 23 6.578 1.690 0.571 1.00 0.00 C ATOM 319 C GLY A 23 6.183 1.944 2.022 1.00 0.00 C ATOM 320 O GLY A 23 5.285 1.316 2.551 1.00 0.00 O ATOM 0 H GLY A 23 5.712 -0.001 -0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.495 1.101 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.798 2.642 0.087 1.00 0.00 H new ATOM 324 N ALA A 24 6.885 2.879 2.613 1.00 0.00 N ATOM 325 CA ALA A 24 6.632 3.262 4.037 1.00 0.00 C ATOM 326 C ALA A 24 5.548 4.355 4.069 1.00 0.00 C ATOM 327 O ALA A 24 5.367 5.051 5.050 1.00 0.00 O ATOM 328 CB ALA A 24 7.951 3.767 4.619 1.00 0.00 C ATOM 0 H ALA A 24 7.635 3.402 2.161 1.00 0.00 H new ATOM 0 HA ALA A 24 6.278 2.418 4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.803 4.056 5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.699 2.976 4.565 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.294 4.630 4.048 1.00 0.00 H new ATOM 334 N CYS A 25 4.866 4.447 2.958 1.00 0.00 N ATOM 335 CA CYS A 25 3.767 5.431 2.745 1.00 0.00 C ATOM 336 C CYS A 25 2.564 5.306 3.692 1.00 0.00 C ATOM 337 O CYS A 25 2.424 4.371 4.456 1.00 0.00 O ATOM 338 CB CYS A 25 3.278 5.272 1.319 1.00 0.00 C ATOM 339 SG CYS A 25 4.484 5.463 -0.015 1.00 0.00 S ATOM 0 H CYS A 25 5.038 3.848 2.150 1.00 0.00 H new ATOM 0 HA CYS A 25 4.194 6.412 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.831 4.282 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.481 5.998 1.156 1.00 0.00 H new ATOM 344 N ILE A 26 1.740 6.311 3.561 1.00 0.00 N ATOM 345 CA ILE A 26 0.477 6.460 4.335 1.00 0.00 C ATOM 346 C ILE A 26 -0.561 6.886 3.285 1.00 0.00 C ATOM 347 O ILE A 26 -0.317 6.731 2.102 1.00 0.00 O ATOM 348 CB ILE A 26 0.636 7.553 5.453 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.263 8.893 4.950 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.428 6.953 6.636 1.00 0.00 C ATOM 351 CD1 ILE A 26 2.797 8.827 4.827 1.00 0.00 C ATOM 0 H ILE A 26 1.905 7.078 2.909 1.00 0.00 H new ATOM 0 HA ILE A 26 0.189 5.544 4.851 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.365 7.832 5.782 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.836 9.146 3.980 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.993 9.695 5.637 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.543 7.706 7.416 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.889 6.094 7.036 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.412 6.635 6.291 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.175 9.786 4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.231 8.603 5.801 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.072 8.045 4.119 1.00 0.00 H new ATOM 363 N CYS A 27 -1.683 7.402 3.716 1.00 0.00 N ATOM 364 CA CYS A 27 -2.732 7.831 2.736 1.00 0.00 C ATOM 365 C CYS A 27 -3.288 9.233 2.958 1.00 0.00 C ATOM 366 O CYS A 27 -3.694 9.586 4.049 1.00 0.00 O ATOM 367 CB CYS A 27 -3.867 6.817 2.795 1.00 0.00 C ATOM 368 SG CYS A 27 -5.238 6.994 1.633 1.00 0.00 S ATOM 0 H CYS A 27 -1.920 7.545 4.698 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.254 7.869 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.435 5.827 2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.281 6.840 3.803 1.00 0.00 H new ATOM 373 N ARG A 28 -3.280 9.981 1.884 1.00 0.00 N ATOM 374 CA ARG A 28 -3.797 11.386 1.916 1.00 0.00 C ATOM 375 C ARG A 28 -5.332 11.376 1.869 1.00 0.00 C ATOM 376 O ARG A 28 -5.947 10.352 1.634 1.00 0.00 O ATOM 377 CB ARG A 28 -3.278 12.162 0.703 1.00 0.00 C ATOM 378 CG ARG A 28 -1.739 12.183 0.652 1.00 0.00 C ATOM 379 CD ARG A 28 -1.167 13.003 1.825 1.00 0.00 C ATOM 380 NE ARG A 28 0.302 13.170 1.599 1.00 0.00 N ATOM 381 CZ ARG A 28 1.082 13.704 2.504 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.596 14.107 3.648 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.349 13.822 2.226 1.00 0.00 N ATOM 0 H ARG A 28 -2.933 9.676 0.975 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.454 11.862 2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.666 11.710 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.654 13.184 0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.355 11.164 0.693 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.407 12.611 -0.294 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.656 13.975 1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.352 12.495 2.771 1.00 0.00 H new ATOM 0 HE ARG A 28 0.707 12.859 0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.400 14.007 3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.213 14.522 4.346 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.705 13.503 1.325 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.985 14.234 2.909 1.00 0.00 H new ATOM 397 N GLY A 29 -5.896 12.535 2.095 1.00 0.00 N ATOM 398 CA GLY A 29 -7.384 12.687 2.084 1.00 0.00 C ATOM 399 C GLY A 29 -7.936 12.722 0.652 1.00 0.00 C ATOM 400 O GLY A 29 -9.131 12.614 0.452 1.00 0.00 O ATOM 0 H GLY A 29 -5.382 13.394 2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.839 11.861 2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.661 13.604 2.604 1.00 0.00 H new ATOM 404 N ASN A 30 -7.048 12.870 -0.303 1.00 0.00 N ATOM 405 CA ASN A 30 -7.459 12.920 -1.742 1.00 0.00 C ATOM 406 C ASN A 30 -7.719 11.520 -2.328 1.00 0.00 C ATOM 407 O ASN A 30 -8.151 11.400 -3.458 1.00 0.00 O ATOM 408 CB ASN A 30 -6.344 13.644 -2.537 1.00 0.00 C ATOM 409 CG ASN A 30 -4.977 12.993 -2.286 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.805 11.798 -2.416 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.975 13.745 -1.923 1.00 0.00 N ATOM 0 H ASN A 30 -6.044 12.959 -0.144 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.401 13.462 -1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.574 13.615 -3.602 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.309 14.694 -2.247 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.060 13.328 -1.752 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.106 14.750 -1.810 1.00 0.00 H new ATOM 418 N GLY A 31 -7.448 10.508 -1.541 1.00 0.00 N ATOM 419 CA GLY A 31 -7.658 9.095 -1.991 1.00 0.00 C ATOM 420 C GLY A 31 -6.412 8.499 -2.658 1.00 0.00 C ATOM 421 O GLY A 31 -6.516 7.541 -3.400 1.00 0.00 O ATOM 0 H GLY A 31 -7.085 10.602 -0.592 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.936 8.482 -1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.493 9.060 -2.691 1.00 0.00 H new ATOM 425 N TYR A 32 -5.276 9.086 -2.374 1.00 0.00 N ATOM 426 CA TYR A 32 -3.981 8.608 -2.953 1.00 0.00 C ATOM 427 C TYR A 32 -2.876 8.693 -1.909 1.00 0.00 C ATOM 428 O TYR A 32 -2.957 9.441 -0.956 1.00 0.00 O ATOM 429 CB TYR A 32 -3.520 9.464 -4.152 1.00 0.00 C ATOM 430 CG TYR A 32 -4.450 9.335 -5.365 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.694 9.932 -5.383 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.037 8.614 -6.469 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.511 9.811 -6.488 1.00 0.00 C ATOM 434 CE2 TYR A 32 -4.853 8.494 -7.572 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.095 9.090 -7.589 1.00 0.00 C ATOM 436 OH TYR A 32 -6.911 8.965 -8.694 1.00 0.00 O ATOM 0 H TYR A 32 -5.190 9.891 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.157 7.583 -3.279 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.469 10.510 -3.848 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.512 9.166 -4.439 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.030 10.498 -4.527 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.066 8.141 -6.467 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.482 10.283 -6.492 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.517 7.929 -8.429 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.458 8.425 -9.375 1.00 0.00 H new ATOM 446 N CYS A 33 -1.877 7.892 -2.166 1.00 0.00 N ATOM 447 CA CYS A 33 -0.658 7.781 -1.302 1.00 0.00 C ATOM 448 C CYS A 33 -0.135 9.120 -0.738 1.00 0.00 C ATOM 449 O CYS A 33 -0.337 10.166 -1.324 1.00 0.00 O ATOM 450 CB CYS A 33 0.461 7.126 -2.130 1.00 0.00 C ATOM 451 SG CYS A 33 0.469 5.370 -2.534 1.00 0.00 S ATOM 0 H CYS A 33 -1.854 7.279 -2.981 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.949 7.186 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.503 7.664 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.395 7.329 -1.607 1.00 0.00 H new ATOM 456 N GLY A 34 0.530 9.019 0.389 1.00 0.00 N ATOM 457 CA GLY A 34 1.107 10.221 1.073 1.00 0.00 C ATOM 458 C GLY A 34 2.495 9.941 1.645 1.00 0.00 C ATOM 459 O GLY A 34 2.827 8.801 1.905 1.00 0.00 O ATOM 0 H GLY A 34 0.700 8.137 0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.166 11.048 0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.441 10.536 1.876 1.00 0.00 H new TER 463 GLY A 34