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 Set 1.1: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ -170:sc= 0 (180deg=-0.0952) USER MOD Single : A 1 SER OG : rot 180:sc= 0 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= 1.06 (180deg=1.01) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0339 K(o=0.034,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.582 0.495 -1.504 1.00 0.00 N ATOM 2 CA SER A 1 2.922 1.763 -1.868 1.00 0.00 C ATOM 3 C SER A 1 2.365 1.751 -3.304 1.00 0.00 C ATOM 4 O SER A 1 2.780 0.941 -4.139 1.00 0.00 O ATOM 5 CB SER A 1 3.881 2.938 -1.652 1.00 0.00 C ATOM 6 OG SER A 1 3.137 4.127 -1.430 1.00 0.00 O ATOM 0 H3 SER A 1 3.787 0.491 -0.484 1.00 0.00 H new ATOM 0 HA SER A 1 2.062 1.884 -1.210 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.530 2.739 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.526 3.058 -2.522 1.00 0.00 H new ATOM 0 HG SER A 1 3.752 4.877 -1.290 1.00 0.00 H new ATOM 12 N GLY A 2 1.419 2.644 -3.602 1.00 0.00 N ATOM 13 CA GLY A 2 0.650 2.658 -4.854 1.00 0.00 C ATOM 14 C GLY A 2 0.119 4.039 -5.258 1.00 0.00 C ATOM 15 O GLY A 2 0.536 5.070 -4.724 1.00 0.00 O ATOM 0 H GLY A 2 1.158 3.397 -2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.280 2.276 -5.657 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.192 1.973 -4.756 1.00 0.00 H new ATOM 19 N SER A 3 -0.797 4.051 -6.231 1.00 0.00 N ATOM 20 CA SER A 3 -1.390 5.246 -6.866 1.00 0.00 C ATOM 21 C SER A 3 -2.295 6.106 -5.960 1.00 0.00 C ATOM 22 O SER A 3 -2.772 7.159 -6.393 1.00 0.00 O ATOM 23 CB SER A 3 -2.201 4.812 -8.097 1.00 0.00 C ATOM 24 OG SER A 3 -1.422 4.012 -8.978 1.00 0.00 O ATOM 0 H SER A 3 -1.169 3.185 -6.622 1.00 0.00 H new ATOM 0 HA SER A 3 -0.542 5.881 -7.123 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.080 4.252 -7.776 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.561 5.694 -8.627 1.00 0.00 H new ATOM 0 HG SER A 3 -1.966 3.751 -9.750 1.00 0.00 H new ATOM 30 N ASP A 4 -2.556 5.686 -4.717 1.00 0.00 N ATOM 31 CA ASP A 4 -3.296 6.452 -3.702 1.00 0.00 C ATOM 32 C ASP A 4 -2.613 7.800 -3.348 1.00 0.00 C ATOM 33 O ASP A 4 -1.407 7.982 -3.549 1.00 0.00 O ATOM 34 CB ASP A 4 -3.460 5.562 -2.459 1.00 0.00 C ATOM 35 CG ASP A 4 -4.365 6.213 -1.403 1.00 0.00 C ATOM 36 OD1 ASP A 4 -5.599 6.263 -1.614 1.00 0.00 O ATOM 37 OD2 ASP A 4 -3.835 6.726 -0.391 1.00 0.00 O ATOM 0 H ASP A 4 -2.249 4.775 -4.377 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.272 6.721 -4.106 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.880 4.600 -2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.481 5.362 -2.024 1.00 0.00 H new ATOM 42 N GLY A 5 -3.374 8.753 -2.792 1.00 0.00 N ATOM 43 CA GLY A 5 -2.874 10.074 -2.381 1.00 0.00 C ATOM 44 C GLY A 5 -1.985 10.078 -1.123 1.00 0.00 C ATOM 45 O GLY A 5 -1.263 11.051 -0.890 1.00 0.00 O ATOM 0 H GLY A 5 -4.370 8.626 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.308 10.503 -3.208 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.727 10.729 -2.205 1.00 0.00 H new ATOM 49 N GLY A 6 -2.016 9.012 -0.315 1.00 0.00 N ATOM 50 CA GLY A 6 -1.171 8.811 0.868 1.00 0.00 C ATOM 51 C GLY A 6 0.203 8.197 0.560 1.00 0.00 C ATOM 52 O GLY A 6 0.562 7.949 -0.594 1.00 0.00 O ATOM 0 H GLY A 6 -2.656 8.234 -0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.025 9.770 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.696 8.165 1.571 1.00 0.00 H new ATOM 56 N VAL A 7 0.950 7.879 1.622 1.00 0.00 N ATOM 57 CA VAL A 7 2.248 7.175 1.592 1.00 0.00 C ATOM 58 C VAL A 7 2.145 5.912 2.433 1.00 0.00 C ATOM 59 O VAL A 7 1.919 6.003 3.643 1.00 0.00 O ATOM 60 CB VAL A 7 3.390 8.057 2.140 1.00 0.00 C ATOM 61 CG1 VAL A 7 4.745 7.336 2.084 1.00 0.00 C ATOM 62 CG2 VAL A 7 3.527 9.351 1.327 1.00 0.00 C ATOM 0 H VAL A 7 0.659 8.113 2.571 1.00 0.00 H new ATOM 0 HA VAL A 7 2.479 6.932 0.555 1.00 0.00 H new ATOM 0 HB VAL A 7 3.130 8.279 3.175 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.522 7.991 2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.698 6.426 2.683 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.978 7.079 1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.339 9.953 1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.744 9.106 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.595 9.914 1.380 1.00 0.00 H new ATOM 72 N CYS A 8 2.308 4.732 1.826 1.00 0.00 N ATOM 73 CA CYS A 8 2.383 3.513 2.626 1.00 0.00 C ATOM 74 C CYS A 8 3.793 3.342 3.242 1.00 0.00 C ATOM 75 O CYS A 8 4.784 3.435 2.512 1.00 0.00 O ATOM 76 CB CYS A 8 2.017 2.270 1.812 1.00 0.00 C ATOM 77 SG CYS A 8 1.531 0.941 2.932 1.00 0.00 S ATOM 0 H CYS A 8 2.388 4.599 0.818 1.00 0.00 H new ATOM 0 HA CYS A 8 1.653 3.616 3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.202 2.498 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.866 1.956 1.205 1.00 0.00 H new ATOM 82 N PRO A 9 3.917 3.019 4.544 1.00 0.00 N ATOM 83 CA PRO A 9 5.185 2.640 5.188 1.00 0.00 C ATOM 84 C PRO A 9 5.765 1.269 4.761 1.00 0.00 C ATOM 85 O PRO A 9 6.812 0.870 5.277 1.00 0.00 O ATOM 86 CB PRO A 9 4.913 2.724 6.698 1.00 0.00 C ATOM 87 CG PRO A 9 3.406 2.524 6.815 1.00 0.00 C ATOM 88 CD PRO A 9 2.875 3.186 5.546 1.00 0.00 C ATOM 0 HA PRO A 9 5.974 3.321 4.868 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.461 1.957 7.245 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.220 3.687 7.106 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.141 1.468 6.861 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.005 2.993 7.714 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.944 2.721 5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.662 4.241 5.716 1.00 0.00 H new ATOM 96 N LYS A 10 5.138 0.563 3.800 1.00 0.00 N ATOM 97 CA LYS A 10 5.615 -0.670 3.129 1.00 0.00 C ATOM 98 C LYS A 10 5.963 -1.805 4.109 1.00 0.00 C ATOM 99 O LYS A 10 7.126 -2.178 4.284 1.00 0.00 O ATOM 100 CB LYS A 10 6.773 -0.330 2.165 1.00 0.00 C ATOM 101 CG LYS A 10 6.335 0.540 0.976 1.00 0.00 C ATOM 102 CD LYS A 10 7.516 1.126 0.190 1.00 0.00 C ATOM 103 CE LYS A 10 8.212 2.246 0.979 1.00 0.00 C ATOM 104 NZ LYS A 10 9.331 2.846 0.203 1.00 0.00 N ATOM 0 H LYS A 10 4.227 0.854 3.447 1.00 0.00 H new ATOM 0 HA LYS A 10 4.788 -1.068 2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.557 0.189 2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.208 -1.256 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.720 -0.058 0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.709 1.355 1.341 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.233 0.337 -0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.162 1.516 -0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.487 3.020 1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.593 1.848 1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.779 3.598 0.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.034 2.112 -0.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.963 3.248 -0.683 1.00 0.00 H new ATOM 118 N ILE A 11 4.929 -2.383 4.721 1.00 0.00 N ATOM 119 CA ILE A 11 5.029 -3.537 5.626 1.00 0.00 C ATOM 120 C ILE A 11 5.190 -4.847 4.838 1.00 0.00 C ATOM 121 O ILE A 11 4.644 -5.010 3.744 1.00 0.00 O ATOM 122 CB ILE A 11 3.804 -3.602 6.574 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.448 -3.747 5.834 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.807 -2.364 7.492 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.259 -4.007 6.768 1.00 0.00 C ATOM 0 H ILE A 11 3.971 -2.055 4.600 1.00 0.00 H new ATOM 0 HA ILE A 11 5.922 -3.408 6.238 1.00 0.00 H new ATOM 0 HB ILE A 11 3.903 -4.510 7.169 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.257 -2.839 5.262 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.521 -4.565 5.117 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.947 -2.405 8.161 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.724 -2.350 8.081 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.752 -1.461 6.885 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.346 -4.097 6.179 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.426 -4.931 7.321 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.158 -3.178 7.468 1.00 0.00 H new ATOM 137 N LEU A 12 5.895 -5.816 5.424 1.00 0.00 N ATOM 138 CA LEU A 12 6.134 -7.164 4.866 1.00 0.00 C ATOM 139 C LEU A 12 4.935 -8.117 5.062 1.00 0.00 C ATOM 140 O LEU A 12 5.095 -9.310 5.330 1.00 0.00 O ATOM 141 CB LEU A 12 7.443 -7.753 5.436 1.00 0.00 C ATOM 142 CG LEU A 12 8.712 -6.922 5.163 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.917 -7.598 5.822 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.009 -6.782 3.668 1.00 0.00 C ATOM 0 H LEU A 12 6.335 -5.687 6.335 1.00 0.00 H new ATOM 0 HA LEU A 12 6.246 -7.057 3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.330 -7.871 6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.585 -8.750 5.020 1.00 0.00 H new ATOM 0 HG LEU A 12 8.536 -5.929 5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.814 -7.010 5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.753 -7.667 6.897 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.043 -8.599 5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.913 -6.188 3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.155 -7.770 3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.172 -6.288 3.175 1.00 0.00 H new ATOM 156 N LYS A 13 3.712 -7.599 4.925 1.00 0.00 N ATOM 157 CA LYS A 13 2.466 -8.373 4.909 1.00 0.00 C ATOM 158 C LYS A 13 2.259 -9.004 3.527 1.00 0.00 C ATOM 159 O LYS A 13 2.062 -8.287 2.545 1.00 0.00 O ATOM 160 CB LYS A 13 1.307 -7.450 5.318 1.00 0.00 C ATOM 161 CG LYS A 13 0.018 -8.238 5.580 1.00 0.00 C ATOM 162 CD LYS A 13 -1.104 -7.308 6.057 1.00 0.00 C ATOM 163 CE LYS A 13 -2.301 -8.148 6.511 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.458 -7.292 6.876 1.00 0.00 N ATOM 0 H LYS A 13 3.556 -6.597 4.819 1.00 0.00 H new ATOM 0 HA LYS A 13 2.511 -9.194 5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.583 -6.895 6.215 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.131 -6.716 4.531 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.291 -8.750 4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.203 -9.006 6.331 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.750 -6.685 6.878 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.401 -6.636 5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.590 -8.832 5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.015 -8.759 7.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.195 -7.876 7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.149 -6.556 7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.842 -6.844 6.020 1.00 0.00 H new ATOM 178 N LYS A 14 2.341 -10.336 3.428 1.00 0.00 N ATOM 179 CA LYS A 14 1.981 -11.080 2.212 1.00 0.00 C ATOM 180 C LYS A 14 0.477 -10.960 1.932 1.00 0.00 C ATOM 181 O LYS A 14 -0.337 -10.917 2.859 1.00 0.00 O ATOM 182 CB LYS A 14 2.450 -12.544 2.281 1.00 0.00 C ATOM 183 CG LYS A 14 1.963 -13.337 3.507 1.00 0.00 C ATOM 184 CD LYS A 14 2.386 -14.815 3.455 1.00 0.00 C ATOM 185 CE LYS A 14 3.902 -15.056 3.337 1.00 0.00 C ATOM 186 NZ LYS A 14 4.660 -14.555 4.515 1.00 0.00 N ATOM 0 H LYS A 14 2.660 -10.932 4.192 1.00 0.00 H new ATOM 0 HA LYS A 14 2.507 -10.631 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.114 -13.058 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.540 -12.559 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.360 -12.880 4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.877 -13.275 3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.024 -15.313 4.355 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.891 -15.289 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.087 -16.124 3.219 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.274 -14.567 2.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.674 -14.744 4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.509 -13.531 4.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.328 -15.040 5.373 1.00 0.00 H new ATOM 200 N CYS A 15 0.116 -10.884 0.658 1.00 0.00 N ATOM 201 CA CYS A 15 -1.250 -10.617 0.190 1.00 0.00 C ATOM 202 C CYS A 15 -1.589 -11.280 -1.156 1.00 0.00 C ATOM 203 O CYS A 15 -0.717 -11.783 -1.871 1.00 0.00 O ATOM 204 CB CYS A 15 -1.419 -9.095 0.083 1.00 0.00 C ATOM 205 SG CYS A 15 -0.300 -8.303 -1.106 1.00 0.00 S ATOM 0 H CYS A 15 0.780 -11.009 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.941 -11.053 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.448 -8.874 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.258 -8.653 1.066 1.00 0.00 H new ATOM 210 N ARG A 16 -2.874 -11.236 -1.523 1.00 0.00 N ATOM 211 CA ARG A 16 -3.434 -11.591 -2.843 1.00 0.00 C ATOM 212 C ARG A 16 -4.486 -10.578 -3.339 1.00 0.00 C ATOM 213 O ARG A 16 -4.889 -10.643 -4.501 1.00 0.00 O ATOM 214 CB ARG A 16 -4.022 -13.017 -2.800 1.00 0.00 C ATOM 215 CG ARG A 16 -3.001 -14.137 -2.523 1.00 0.00 C ATOM 216 CD ARG A 16 -1.954 -14.278 -3.639 1.00 0.00 C ATOM 217 NE ARG A 16 -1.015 -15.384 -3.369 1.00 0.00 N ATOM 218 CZ ARG A 16 0.152 -15.331 -2.748 1.00 0.00 C ATOM 219 NH1 ARG A 16 0.628 -14.239 -2.223 1.00 0.00 N ATOM 220 NH2 ARG A 16 0.881 -16.405 -2.641 1.00 0.00 N ATOM 0 H ARG A 16 -3.599 -10.934 -0.872 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.615 -11.559 -3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.794 -13.052 -2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.511 -13.220 -3.752 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.494 -13.935 -1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.529 -15.083 -2.405 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.457 -14.452 -4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.399 -13.345 -3.737 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.302 -16.304 -3.703 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.095 -13.371 -2.280 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.534 -14.251 -1.754 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.552 -17.286 -3.036 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.781 -16.365 -2.162 1.00 0.00 H new ATOM 234 N ARG A 17 -4.904 -9.632 -2.487 1.00 0.00 N ATOM 235 CA ARG A 17 -5.905 -8.573 -2.733 1.00 0.00 C ATOM 236 C ARG A 17 -5.363 -7.229 -2.258 1.00 0.00 C ATOM 237 O ARG A 17 -4.634 -7.182 -1.270 1.00 0.00 O ATOM 238 CB ARG A 17 -7.191 -8.872 -1.937 1.00 0.00 C ATOM 239 CG ARG A 17 -7.741 -10.298 -2.087 1.00 0.00 C ATOM 240 CD ARG A 17 -8.959 -10.538 -1.187 1.00 0.00 C ATOM 241 NE ARG A 17 -8.587 -10.532 0.240 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.364 -10.732 1.283 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.637 -11.000 1.177 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.848 -10.667 2.472 1.00 0.00 N ATOM 0 H ARG A 17 -4.528 -9.579 -1.540 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.118 -8.542 -3.801 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.996 -8.685 -0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.963 -8.168 -2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.018 -10.473 -3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.960 -11.017 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.707 -9.767 -1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.417 -11.494 -1.441 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.604 -10.350 0.444 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.070 -11.062 0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.199 -11.147 2.016 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.855 -10.464 2.587 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.435 -10.819 3.292 1.00 0.00 H new ATOM 258 N ASP A 18 -5.785 -6.121 -2.860 1.00 0.00 N ATOM 259 CA ASP A 18 -5.440 -4.786 -2.333 1.00 0.00 C ATOM 260 C ASP A 18 -6.104 -4.508 -0.968 1.00 0.00 C ATOM 261 O ASP A 18 -5.580 -3.731 -0.168 1.00 0.00 O ATOM 262 CB ASP A 18 -5.809 -3.692 -3.341 1.00 0.00 C ATOM 263 CG ASP A 18 -5.133 -3.907 -4.702 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.883 -3.933 -4.747 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.852 -4.053 -5.721 1.00 0.00 O ATOM 0 H ASP A 18 -6.359 -6.110 -3.703 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.361 -4.774 -2.178 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.891 -3.672 -3.473 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.519 -2.720 -2.942 1.00 0.00 H new ATOM 270 N SER A 19 -7.221 -5.184 -0.670 1.00 0.00 N ATOM 271 CA SER A 19 -7.930 -5.147 0.617 1.00 0.00 C ATOM 272 C SER A 19 -7.203 -5.885 1.753 1.00 0.00 C ATOM 273 O SER A 19 -7.498 -5.636 2.924 1.00 0.00 O ATOM 274 CB SER A 19 -9.344 -5.714 0.450 1.00 0.00 C ATOM 275 OG SER A 19 -9.308 -7.031 -0.081 1.00 0.00 O ATOM 0 H SER A 19 -7.675 -5.797 -1.347 1.00 0.00 H new ATOM 0 HA SER A 19 -7.969 -4.098 0.911 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.852 -5.721 1.414 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.922 -5.068 -0.211 1.00 0.00 H new ATOM 0 HG SER A 19 -10.222 -7.370 -0.176 1.00 0.00 H new ATOM 281 N ASP A 20 -6.223 -6.747 1.448 1.00 0.00 N ATOM 282 CA ASP A 20 -5.316 -7.324 2.455 1.00 0.00 C ATOM 283 C ASP A 20 -4.407 -6.262 3.103 1.00 0.00 C ATOM 284 O ASP A 20 -3.983 -6.421 4.248 1.00 0.00 O ATOM 285 CB ASP A 20 -4.427 -8.384 1.789 1.00 0.00 C ATOM 286 CG ASP A 20 -5.185 -9.621 1.293 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.227 -9.998 1.879 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.715 -10.237 0.310 1.00 0.00 O ATOM 0 H ASP A 20 -6.035 -7.065 0.497 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.937 -7.762 3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.908 -7.928 0.946 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.664 -8.701 2.500 1.00 0.00 H new ATOM 293 N CYS A 21 -4.098 -5.186 2.376 1.00 0.00 N ATOM 294 CA CYS A 21 -3.103 -4.176 2.739 1.00 0.00 C ATOM 295 C CYS A 21 -3.714 -2.939 3.438 1.00 0.00 C ATOM 296 O CYS A 21 -4.918 -2.685 3.310 1.00 0.00 O ATOM 297 CB CYS A 21 -2.374 -3.787 1.444 1.00 0.00 C ATOM 298 SG CYS A 21 -1.540 -5.170 0.622 1.00 0.00 S ATOM 0 H CYS A 21 -4.552 -4.987 1.484 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.413 -4.593 3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.093 -3.347 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.638 -3.016 1.671 1.00 0.00 H new ATOM 303 N PRO A 22 -2.900 -2.132 4.155 1.00 0.00 N ATOM 304 CA PRO A 22 -3.345 -0.860 4.732 1.00 0.00 C ATOM 305 C PRO A 22 -3.650 0.193 3.650 1.00 0.00 C ATOM 306 O PRO A 22 -3.204 0.076 2.508 1.00 0.00 O ATOM 307 CB PRO A 22 -2.213 -0.424 5.672 1.00 0.00 C ATOM 308 CG PRO A 22 -0.974 -1.063 5.056 1.00 0.00 C ATOM 309 CD PRO A 22 -1.506 -2.384 4.506 1.00 0.00 C ATOM 0 HA PRO A 22 -4.286 -0.972 5.271 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.124 0.661 5.717 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.380 -0.773 6.691 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.548 -0.441 4.269 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.190 -1.221 5.797 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.934 -2.704 3.635 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.426 -3.178 5.249 1.00 0.00 H new ATOM 317 N GLY A 23 -4.391 1.242 4.027 1.00 0.00 N ATOM 318 CA GLY A 23 -5.000 2.271 3.163 1.00 0.00 C ATOM 319 C GLY A 23 -4.199 2.722 1.935 1.00 0.00 C ATOM 320 O GLY A 23 -4.683 2.642 0.804 1.00 0.00 O ATOM 0 H GLY A 23 -4.598 1.409 5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.963 1.895 2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.202 3.150 3.776 1.00 0.00 H new ATOM 324 N ALA A 24 -2.987 3.235 2.164 1.00 0.00 N ATOM 325 CA ALA A 24 -2.121 3.798 1.123 1.00 0.00 C ATOM 326 C ALA A 24 -1.344 2.744 0.302 1.00 0.00 C ATOM 327 O ALA A 24 -0.836 3.056 -0.778 1.00 0.00 O ATOM 328 CB ALA A 24 -1.163 4.788 1.794 1.00 0.00 C ATOM 0 H ALA A 24 -2.572 3.272 3.095 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.758 4.296 0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.505 5.224 1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.737 5.579 2.277 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.565 4.266 2.541 1.00 0.00 H new ATOM 334 N CYS A 25 -1.234 1.506 0.796 1.00 0.00 N ATOM 335 CA CYS A 25 -0.676 0.382 0.044 1.00 0.00 C ATOM 336 C CYS A 25 -1.646 -0.213 -1.004 1.00 0.00 C ATOM 337 O CYS A 25 -2.854 0.033 -1.018 1.00 0.00 O ATOM 338 CB CYS A 25 -0.187 -0.738 0.989 1.00 0.00 C ATOM 339 SG CYS A 25 1.467 -0.670 1.732 1.00 0.00 S ATOM 0 H CYS A 25 -1.533 1.256 1.738 1.00 0.00 H new ATOM 0 HA CYS A 25 0.169 0.799 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.904 -0.802 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.251 -1.675 0.436 1.00 0.00 H new ATOM 344 N ILE A 26 -1.071 -1.069 -1.845 1.00 0.00 N ATOM 345 CA ILE A 26 -1.665 -2.000 -2.809 1.00 0.00 C ATOM 346 C ILE A 26 -0.985 -3.367 -2.623 1.00 0.00 C ATOM 347 O ILE A 26 0.076 -3.455 -1.995 1.00 0.00 O ATOM 348 CB ILE A 26 -1.466 -1.498 -4.260 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.017 -1.204 -4.591 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.348 -0.263 -4.515 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.328 -1.229 -6.091 1.00 0.00 C ATOM 0 H ILE A 26 -0.054 -1.136 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.738 -2.078 -2.635 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.774 -2.301 -4.930 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.283 -0.226 -4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.645 -1.938 -4.086 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.202 0.084 -5.538 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.395 -0.527 -4.368 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.073 0.530 -3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.385 -1.015 -6.247 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.094 -2.214 -6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.274 -0.476 -6.600 1.00 0.00 H new ATOM 363 N CYS A 27 -1.550 -4.432 -3.190 1.00 0.00 N ATOM 364 CA CYS A 27 -0.876 -5.724 -3.277 1.00 0.00 C ATOM 365 C CYS A 27 -0.003 -5.753 -4.541 1.00 0.00 C ATOM 366 O CYS A 27 -0.508 -5.821 -5.668 1.00 0.00 O ATOM 367 CB CYS A 27 -1.898 -6.855 -3.214 1.00 0.00 C ATOM 368 SG CYS A 27 -1.154 -8.483 -2.951 1.00 0.00 S ATOM 0 H CYS A 27 -2.484 -4.423 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.211 -5.871 -2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.604 -6.652 -2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.469 -6.871 -4.142 1.00 0.00 H new ATOM 373 N ARG A 28 1.313 -5.606 -4.352 1.00 0.00 N ATOM 374 CA ARG A 28 2.335 -5.510 -5.403 1.00 0.00 C ATOM 375 C ARG A 28 2.478 -6.844 -6.158 1.00 0.00 C ATOM 376 O ARG A 28 1.962 -7.888 -5.746 1.00 0.00 O ATOM 377 CB ARG A 28 3.678 -5.090 -4.763 1.00 0.00 C ATOM 378 CG ARG A 28 3.649 -3.783 -3.944 1.00 0.00 C ATOM 379 CD ARG A 28 3.619 -2.500 -4.786 1.00 0.00 C ATOM 380 NE ARG A 28 4.914 -2.257 -5.454 1.00 0.00 N ATOM 381 CZ ARG A 28 5.326 -1.151 -6.047 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.647 -0.041 -6.025 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.460 -1.138 -6.687 1.00 0.00 N ATOM 0 H ARG A 28 1.715 -5.548 -3.416 1.00 0.00 H new ATOM 0 HA ARG A 28 2.032 -4.758 -6.131 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.018 -5.897 -4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.420 -4.985 -5.555 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.773 -3.796 -3.295 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.525 -3.756 -3.297 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.831 -2.574 -5.535 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.373 -1.651 -4.148 1.00 0.00 H new ATOM 0 HE ARG A 28 5.570 -3.038 -5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.754 0.001 -5.534 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.008 0.787 -6.499 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.031 -1.982 -6.731 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.778 -0.284 -7.145 1.00 0.00 H new ATOM 397 N GLY A 29 3.232 -6.826 -7.257 1.00 0.00 N ATOM 398 CA GLY A 29 3.381 -7.955 -8.191 1.00 0.00 C ATOM 399 C GLY A 29 4.165 -9.151 -7.629 1.00 0.00 C ATOM 400 O GLY A 29 4.084 -10.257 -8.168 1.00 0.00 O ATOM 0 H GLY A 29 3.773 -6.007 -7.535 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.390 -8.295 -8.490 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.881 -7.600 -9.092 1.00 0.00 H new ATOM 404 N ASN A 30 4.898 -8.941 -6.532 1.00 0.00 N ATOM 405 CA ASN A 30 5.618 -9.975 -5.778 1.00 0.00 C ATOM 406 C ASN A 30 4.744 -10.744 -4.753 1.00 0.00 C ATOM 407 O ASN A 30 5.242 -11.668 -4.105 1.00 0.00 O ATOM 408 CB ASN A 30 6.852 -9.334 -5.109 1.00 0.00 C ATOM 409 CG ASN A 30 6.530 -8.446 -3.915 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.424 -7.958 -3.740 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.494 -8.198 -3.058 1.00 0.00 N ATOM 0 H ASN A 30 5.011 -8.011 -6.128 1.00 0.00 H new ATOM 0 HA ASN A 30 5.929 -10.739 -6.490 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.527 -10.126 -4.786 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.387 -8.743 -5.852 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.317 -7.600 -2.251 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.419 -8.603 -3.200 1.00 0.00 H new ATOM 418 N GLY A 31 3.464 -10.383 -4.587 1.00 0.00 N ATOM 419 CA GLY A 31 2.543 -11.021 -3.634 1.00 0.00 C ATOM 420 C GLY A 31 2.633 -10.481 -2.198 1.00 0.00 C ATOM 421 O GLY A 31 2.249 -11.178 -1.257 1.00 0.00 O ATOM 0 H GLY A 31 3.032 -9.628 -5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.522 -10.892 -3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.742 -12.093 -3.618 1.00 0.00 H new ATOM 425 N TYR A 32 3.145 -9.262 -2.013 1.00 0.00 N ATOM 426 CA TYR A 32 3.228 -8.548 -0.732 1.00 0.00 C ATOM 427 C TYR A 32 2.714 -7.104 -0.855 1.00 0.00 C ATOM 428 O TYR A 32 2.642 -6.537 -1.947 1.00 0.00 O ATOM 429 CB TYR A 32 4.683 -8.548 -0.238 1.00 0.00 C ATOM 430 CG TYR A 32 5.170 -9.813 0.443 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.563 -10.938 -0.308 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.308 -9.831 1.842 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.087 -12.074 0.339 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.867 -10.946 2.494 1.00 0.00 C ATOM 435 CZ TYR A 32 6.249 -12.078 1.742 1.00 0.00 C ATOM 436 OH TYR A 32 6.756 -13.170 2.381 1.00 0.00 O ATOM 0 H TYR A 32 3.531 -8.719 -2.786 1.00 0.00 H new ATOM 0 HA TYR A 32 2.593 -9.065 -0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.332 -8.349 -1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.807 -7.718 0.457 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.462 -10.929 -1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.982 -8.981 2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.365 -12.943 -0.238 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.003 -10.936 3.565 1.00 0.00 H new ATOM 0 HH TYR A 32 6.798 -12.995 3.344 1.00 0.00 H new ATOM 446 N CYS A 33 2.353 -6.495 0.274 1.00 0.00 N ATOM 447 CA CYS A 33 1.914 -5.104 0.326 1.00 0.00 C ATOM 448 C CYS A 33 3.062 -4.120 0.024 1.00 0.00 C ATOM 449 O CYS A 33 4.220 -4.352 0.381 1.00 0.00 O ATOM 450 CB CYS A 33 1.285 -4.832 1.695 1.00 0.00 C ATOM 451 SG CYS A 33 -0.205 -5.816 2.019 1.00 0.00 S ATOM 0 H CYS A 33 2.358 -6.957 1.183 1.00 0.00 H new ATOM 0 HA CYS A 33 1.169 -4.943 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.022 -5.038 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.034 -3.774 1.766 1.00 0.00 H new ATOM 456 N GLY A 34 2.731 -2.990 -0.602 1.00 0.00 N ATOM 457 CA GLY A 34 3.651 -1.876 -0.861 1.00 0.00 C ATOM 458 C GLY A 34 2.910 -0.653 -1.399 1.00 0.00 C ATOM 459 O GLY A 34 1.721 -0.739 -1.693 1.00 0.00 O ATOM 0 H GLY A 34 1.789 -2.817 -0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.172 -1.612 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.410 -2.188 -1.579 1.00 0.00 H new TER 463 GLY A 34