USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, 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 H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -113:sc= 0.21 (180deg=0) USER MOD Set 1.2: A 32 TYR OH : rot 150:sc= 0.205 USER MOD Single : A 1 SER N :NH3+ -140:sc= 0.75 (180deg=0.0986) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0448 USER MOD Single : A 3 SER OG : rot 180:sc=0.000539 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 1.18 (180deg=1.17) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.311 K(o=0.31,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.470 0.703 -0.806 1.00 0.00 N ATOM 2 CA SER A 1 2.888 2.001 -1.204 1.00 0.00 C ATOM 3 C SER A 1 2.491 2.057 -2.687 1.00 0.00 C ATOM 4 O SER A 1 3.325 1.800 -3.559 1.00 0.00 O ATOM 5 CB SER A 1 3.883 3.134 -0.930 1.00 0.00 C ATOM 6 OG SER A 1 4.228 3.169 0.442 1.00 0.00 O ATOM 0 H1 SER A 1 3.116 0.438 0.135 1.00 0.00 H new ATOM 0 H3 SER A 1 4.507 0.782 -0.777 1.00 0.00 H new ATOM 0 HA SER A 1 1.983 2.120 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.780 2.992 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.447 4.088 -1.226 1.00 0.00 H new ATOM 0 HG SER A 1 4.865 3.896 0.601 1.00 0.00 H new ATOM 12 N GLY A 2 1.240 2.436 -2.980 1.00 0.00 N ATOM 13 CA GLY A 2 0.740 2.632 -4.353 1.00 0.00 C ATOM 14 C GLY A 2 0.300 4.064 -4.694 1.00 0.00 C ATOM 15 O GLY A 2 0.179 4.392 -5.877 1.00 0.00 O ATOM 0 H GLY A 2 0.536 2.618 -2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.521 2.333 -5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.105 1.962 -4.513 1.00 0.00 H new ATOM 19 N SER A 3 0.084 4.929 -3.695 1.00 0.00 N ATOM 20 CA SER A 3 -0.215 6.361 -3.880 1.00 0.00 C ATOM 21 C SER A 3 0.222 7.224 -2.684 1.00 0.00 C ATOM 22 O SER A 3 0.609 6.719 -1.628 1.00 0.00 O ATOM 23 CB SER A 3 -1.715 6.565 -4.152 1.00 0.00 C ATOM 24 OG SER A 3 -2.499 6.273 -3.005 1.00 0.00 O ATOM 0 H SER A 3 0.112 4.651 -2.714 1.00 0.00 H new ATOM 0 HA SER A 3 0.365 6.690 -4.742 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.892 7.595 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.026 5.925 -4.978 1.00 0.00 H new ATOM 0 HG SER A 3 -3.446 6.414 -3.212 1.00 0.00 H new ATOM 30 N ASP A 4 0.132 8.547 -2.845 1.00 0.00 N ATOM 31 CA ASP A 4 0.302 9.565 -1.796 1.00 0.00 C ATOM 32 C ASP A 4 -0.980 9.839 -0.973 1.00 0.00 C ATOM 33 O ASP A 4 -0.973 10.685 -0.076 1.00 0.00 O ATOM 34 CB ASP A 4 0.816 10.861 -2.451 1.00 0.00 C ATOM 35 CG ASP A 4 -0.239 11.544 -3.345 1.00 0.00 C ATOM 36 OD1 ASP A 4 -0.621 10.959 -4.386 1.00 0.00 O ATOM 37 OD2 ASP A 4 -0.677 12.675 -3.019 1.00 0.00 O ATOM 0 H ASP A 4 -0.071 8.961 -3.755 1.00 0.00 H new ATOM 0 HA ASP A 4 1.025 9.178 -1.078 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.129 11.556 -1.672 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.699 10.634 -3.049 1.00 0.00 H new ATOM 42 N GLY A 5 -2.086 9.136 -1.255 1.00 0.00 N ATOM 43 CA GLY A 5 -3.426 9.369 -0.690 1.00 0.00 C ATOM 44 C GLY A 5 -3.632 8.957 0.779 1.00 0.00 C ATOM 45 O GLY A 5 -4.762 8.988 1.273 1.00 0.00 O ATOM 0 H GLY A 5 -2.072 8.355 -1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.655 10.431 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.152 8.832 -1.300 1.00 0.00 H new ATOM 49 N GLY A 6 -2.572 8.546 1.478 1.00 0.00 N ATOM 50 CA GLY A 6 -2.580 8.034 2.851 1.00 0.00 C ATOM 51 C GLY A 6 -1.242 7.390 3.234 1.00 0.00 C ATOM 52 O GLY A 6 -0.238 7.544 2.532 1.00 0.00 O ATOM 0 H GLY A 6 -1.633 8.562 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.800 8.849 3.540 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.379 7.301 2.959 1.00 0.00 H new ATOM 56 N VAL A 7 -1.207 6.710 4.383 1.00 0.00 N ATOM 57 CA VAL A 7 -0.031 5.981 4.887 1.00 0.00 C ATOM 58 C VAL A 7 0.029 4.539 4.366 1.00 0.00 C ATOM 59 O VAL A 7 -0.990 3.920 4.056 1.00 0.00 O ATOM 60 CB VAL A 7 0.012 5.979 6.433 1.00 0.00 C ATOM 61 CG1 VAL A 7 0.183 7.403 6.974 1.00 0.00 C ATOM 62 CG2 VAL A 7 -1.225 5.349 7.092 1.00 0.00 C ATOM 0 H VAL A 7 -2.012 6.647 5.006 1.00 0.00 H new ATOM 0 HA VAL A 7 0.842 6.513 4.508 1.00 0.00 H new ATOM 0 HB VAL A 7 0.871 5.360 6.692 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.211 7.377 8.063 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.114 7.826 6.597 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.654 8.020 6.647 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.118 5.386 8.176 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.116 5.902 6.796 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.319 4.311 6.772 1.00 0.00 H new ATOM 72 N CYS A 8 1.241 3.992 4.313 1.00 0.00 N ATOM 73 CA CYS A 8 1.543 2.577 4.079 1.00 0.00 C ATOM 74 C CYS A 8 2.864 2.211 4.806 1.00 0.00 C ATOM 75 O CYS A 8 3.875 2.885 4.583 1.00 0.00 O ATOM 76 CB CYS A 8 1.629 2.292 2.571 1.00 0.00 C ATOM 77 SG CYS A 8 1.996 0.562 2.197 1.00 0.00 S ATOM 0 H CYS A 8 2.085 4.551 4.438 1.00 0.00 H new ATOM 0 HA CYS A 8 0.743 1.956 4.482 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.685 2.567 2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.400 2.924 2.131 1.00 0.00 H new ATOM 82 N PRO A 9 2.891 1.191 5.694 1.00 0.00 N ATOM 83 CA PRO A 9 4.054 0.893 6.542 1.00 0.00 C ATOM 84 C PRO A 9 5.231 0.193 5.833 1.00 0.00 C ATOM 85 O PRO A 9 6.306 0.083 6.428 1.00 0.00 O ATOM 86 CB PRO A 9 3.494 0.030 7.681 1.00 0.00 C ATOM 87 CG PRO A 9 2.329 -0.707 7.026 1.00 0.00 C ATOM 88 CD PRO A 9 1.766 0.349 6.080 1.00 0.00 C ATOM 0 HA PRO A 9 4.505 1.826 6.880 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.242 -0.663 8.066 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.162 0.640 8.521 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.660 -1.597 6.491 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.590 -1.032 7.759 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.309 -0.115 5.206 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.990 0.937 6.570 1.00 0.00 H new ATOM 96 N LYS A 10 5.061 -0.263 4.578 1.00 0.00 N ATOM 97 CA LYS A 10 6.060 -0.973 3.744 1.00 0.00 C ATOM 98 C LYS A 10 6.813 -2.090 4.497 1.00 0.00 C ATOM 99 O LYS A 10 8.036 -2.050 4.657 1.00 0.00 O ATOM 100 CB LYS A 10 7.026 0.036 3.086 1.00 0.00 C ATOM 101 CG LYS A 10 6.343 1.031 2.133 1.00 0.00 C ATOM 102 CD LYS A 10 7.350 2.021 1.526 1.00 0.00 C ATOM 103 CE LYS A 10 8.327 1.347 0.553 1.00 0.00 C ATOM 104 NZ LYS A 10 9.263 2.332 -0.050 1.00 0.00 N ATOM 0 H LYS A 10 4.175 -0.141 4.088 1.00 0.00 H new ATOM 0 HA LYS A 10 5.507 -1.487 2.958 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.540 0.594 3.869 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.788 -0.514 2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.843 0.484 1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.572 1.581 2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.809 2.810 1.003 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.913 2.498 2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.894 0.579 1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.768 0.845 -0.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.909 1.843 -0.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.722 3.050 -0.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.814 2.793 0.702 1.00 0.00 H new ATOM 118 N ILE A 11 6.068 -3.110 4.930 1.00 0.00 N ATOM 119 CA ILE A 11 6.567 -4.312 5.626 1.00 0.00 C ATOM 120 C ILE A 11 6.155 -5.612 4.911 1.00 0.00 C ATOM 121 O ILE A 11 5.345 -5.598 3.982 1.00 0.00 O ATOM 122 CB ILE A 11 6.191 -4.285 7.135 1.00 0.00 C ATOM 123 CG1 ILE A 11 4.745 -3.851 7.474 1.00 0.00 C ATOM 124 CG2 ILE A 11 7.153 -3.344 7.878 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.656 -4.787 6.943 1.00 0.00 C ATOM 0 H ILE A 11 5.056 -3.127 4.803 1.00 0.00 H new ATOM 0 HA ILE A 11 7.656 -4.296 5.582 1.00 0.00 H new ATOM 0 HB ILE A 11 6.271 -5.325 7.453 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.646 -3.778 8.557 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.576 -2.853 7.071 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.894 -3.321 8.937 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.175 -3.703 7.762 1.00 0.00 H new ATOM 0 HG23 ILE A 11 7.072 -2.339 7.463 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.676 -4.404 7.228 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.722 -4.842 5.856 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.794 -5.782 7.366 1.00 0.00 H new ATOM 137 N LEU A 12 6.734 -6.745 5.325 1.00 0.00 N ATOM 138 CA LEU A 12 6.656 -8.069 4.674 1.00 0.00 C ATOM 139 C LEU A 12 5.305 -8.804 4.866 1.00 0.00 C ATOM 140 O LEU A 12 5.254 -10.033 4.964 1.00 0.00 O ATOM 141 CB LEU A 12 7.858 -8.923 5.137 1.00 0.00 C ATOM 142 CG LEU A 12 9.247 -8.346 4.793 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.334 -9.260 5.361 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.474 -8.221 3.286 1.00 0.00 C ATOM 0 H LEU A 12 7.303 -6.770 6.171 1.00 0.00 H new ATOM 0 HA LEU A 12 6.707 -7.906 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.795 -9.055 6.217 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.773 -9.913 4.690 1.00 0.00 H new ATOM 0 HG LEU A 12 9.293 -7.349 5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.315 -8.853 5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.226 -9.325 6.444 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.236 -10.255 4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.466 -7.810 3.100 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.396 -9.205 2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.721 -7.559 2.858 1.00 0.00 H new ATOM 156 N LYS A 13 4.192 -8.067 4.893 1.00 0.00 N ATOM 157 CA LYS A 13 2.818 -8.592 4.872 1.00 0.00 C ATOM 158 C LYS A 13 2.477 -9.159 3.487 1.00 0.00 C ATOM 159 O LYS A 13 2.286 -8.396 2.535 1.00 0.00 O ATOM 160 CB LYS A 13 1.856 -7.471 5.299 1.00 0.00 C ATOM 161 CG LYS A 13 0.443 -7.988 5.601 1.00 0.00 C ATOM 162 CD LYS A 13 -0.457 -6.840 6.086 1.00 0.00 C ATOM 163 CE LYS A 13 -1.664 -7.347 6.884 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.574 -8.190 6.066 1.00 0.00 N ATOM 0 H LYS A 13 4.221 -7.048 4.932 1.00 0.00 H new ATOM 0 HA LYS A 13 2.719 -9.418 5.576 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.254 -6.974 6.184 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.804 -6.722 4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.016 -8.440 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.489 -8.768 6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.127 -6.160 6.707 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.806 -6.267 5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.313 -7.922 7.741 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.219 -6.495 7.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.355 -8.535 6.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.959 -7.626 5.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.046 -9.000 5.683 1.00 0.00 H new ATOM 178 N LYS A 14 2.429 -10.490 3.352 1.00 0.00 N ATOM 179 CA LYS A 14 1.926 -11.172 2.149 1.00 0.00 C ATOM 180 C LYS A 14 0.455 -10.824 1.912 1.00 0.00 C ATOM 181 O LYS A 14 -0.320 -10.673 2.862 1.00 0.00 O ATOM 182 CB LYS A 14 2.071 -12.698 2.272 1.00 0.00 C ATOM 183 CG LYS A 14 3.528 -13.171 2.191 1.00 0.00 C ATOM 184 CD LYS A 14 3.600 -14.707 2.238 1.00 0.00 C ATOM 185 CE LYS A 14 5.020 -15.245 2.010 1.00 0.00 C ATOM 186 NZ LYS A 14 5.941 -14.924 3.131 1.00 0.00 N ATOM 0 H LYS A 14 2.741 -11.132 4.081 1.00 0.00 H new ATOM 0 HA LYS A 14 2.523 -10.829 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.642 -13.023 3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.495 -13.177 1.480 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.984 -12.808 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.100 -12.749 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.236 -15.053 3.205 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.934 -15.120 1.481 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.978 -16.326 1.878 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.419 -14.826 1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.668 -14.257 2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.403 -14.494 3.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.398 -15.796 3.466 1.00 0.00 H new ATOM 200 N CYS A 15 0.072 -10.739 0.646 1.00 0.00 N ATOM 201 CA CYS A 15 -1.305 -10.453 0.219 1.00 0.00 C ATOM 202 C CYS A 15 -1.767 -11.242 -1.023 1.00 0.00 C ATOM 203 O CYS A 15 -0.970 -11.844 -1.748 1.00 0.00 O ATOM 204 CB CYS A 15 -1.409 -8.945 -0.028 1.00 0.00 C ATOM 205 SG CYS A 15 -0.299 -8.360 -1.331 1.00 0.00 S ATOM 0 H CYS A 15 0.716 -10.868 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.975 -10.780 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.436 -8.697 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.184 -8.415 0.898 1.00 0.00 H new ATOM 210 N ARG A 16 -3.084 -11.201 -1.276 1.00 0.00 N ATOM 211 CA ARG A 16 -3.797 -11.825 -2.412 1.00 0.00 C ATOM 212 C ARG A 16 -4.556 -10.803 -3.279 1.00 0.00 C ATOM 213 O ARG A 16 -4.923 -11.102 -4.418 1.00 0.00 O ATOM 214 CB ARG A 16 -4.820 -12.831 -1.853 1.00 0.00 C ATOM 215 CG ARG A 16 -4.250 -13.896 -0.893 1.00 0.00 C ATOM 216 CD ARG A 16 -5.340 -14.465 0.023 1.00 0.00 C ATOM 217 NE ARG A 16 -5.850 -13.446 0.965 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.752 -13.614 1.912 1.00 0.00 C ATOM 219 NH1 ARG A 16 -7.297 -14.773 2.154 1.00 0.00 N ATOM 220 NH2 ARG A 16 -7.133 -12.610 2.643 1.00 0.00 N ATOM 0 H ARG A 16 -3.723 -10.702 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.048 -12.304 -3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.600 -12.277 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.297 -13.340 -2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.799 -14.704 -1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.458 -13.456 -0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.163 -14.845 -0.583 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.940 -15.310 0.583 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.460 -12.508 0.872 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.029 -15.588 1.602 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.992 -14.865 2.895 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.734 -11.684 2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.831 -12.747 3.374 1.00 0.00 H new ATOM 234 N ARG A 17 -4.821 -9.622 -2.713 1.00 0.00 N ATOM 235 CA ARG A 17 -5.699 -8.530 -3.183 1.00 0.00 C ATOM 236 C ARG A 17 -5.293 -7.225 -2.495 1.00 0.00 C ATOM 237 O ARG A 17 -4.672 -7.268 -1.436 1.00 0.00 O ATOM 238 CB ARG A 17 -7.168 -8.888 -2.848 1.00 0.00 C ATOM 239 CG ARG A 17 -7.359 -9.174 -1.347 1.00 0.00 C ATOM 240 CD ARG A 17 -8.784 -9.502 -0.909 1.00 0.00 C ATOM 241 NE ARG A 17 -8.768 -9.662 0.555 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.730 -9.533 1.439 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.975 -9.344 1.110 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.413 -9.588 2.698 1.00 0.00 N ATOM 0 H ARG A 17 -4.385 -9.376 -1.824 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.601 -8.402 -4.261 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.819 -8.067 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.470 -9.762 -3.426 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.713 -10.007 -1.070 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.017 -8.305 -0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.468 -8.705 -1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.133 -10.415 -1.391 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.861 -9.914 0.946 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.240 -9.290 0.127 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.686 -9.250 1.836 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.441 -9.728 2.974 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.136 -9.491 3.411 1.00 0.00 H new ATOM 258 N ASP A 18 -5.683 -6.064 -3.014 1.00 0.00 N ATOM 259 CA ASP A 18 -5.319 -4.771 -2.399 1.00 0.00 C ATOM 260 C ASP A 18 -5.981 -4.558 -1.023 1.00 0.00 C ATOM 261 O ASP A 18 -5.439 -3.857 -0.168 1.00 0.00 O ATOM 262 CB ASP A 18 -5.665 -3.610 -3.341 1.00 0.00 C ATOM 263 CG ASP A 18 -4.999 -3.759 -4.714 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.751 -3.662 -4.779 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.715 -3.982 -5.719 1.00 0.00 O ATOM 0 H ASP A 18 -6.251 -5.982 -3.858 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.242 -4.794 -2.234 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.746 -3.557 -3.468 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.351 -2.670 -2.887 1.00 0.00 H new ATOM 270 N SER A 19 -7.123 -5.212 -0.781 1.00 0.00 N ATOM 271 CA SER A 19 -7.891 -5.158 0.477 1.00 0.00 C ATOM 272 C SER A 19 -7.213 -5.896 1.643 1.00 0.00 C ATOM 273 O SER A 19 -7.588 -5.703 2.801 1.00 0.00 O ATOM 274 CB SER A 19 -9.292 -5.748 0.273 1.00 0.00 C ATOM 275 OG SER A 19 -9.958 -5.116 -0.810 1.00 0.00 O ATOM 0 H SER A 19 -7.557 -5.816 -1.479 1.00 0.00 H new ATOM 0 HA SER A 19 -7.948 -4.103 0.743 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.215 -6.818 0.082 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.877 -5.628 1.185 1.00 0.00 H new ATOM 0 HG SER A 19 -10.848 -5.510 -0.921 1.00 0.00 H new ATOM 281 N ASP A 20 -6.197 -6.718 1.358 1.00 0.00 N ATOM 282 CA ASP A 20 -5.314 -7.332 2.365 1.00 0.00 C ATOM 283 C ASP A 20 -4.303 -6.334 2.969 1.00 0.00 C ATOM 284 O ASP A 20 -3.624 -6.674 3.942 1.00 0.00 O ATOM 285 CB ASP A 20 -4.559 -8.518 1.733 1.00 0.00 C ATOM 286 CG ASP A 20 -5.379 -9.805 1.586 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.482 -9.937 2.169 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.911 -10.717 0.870 1.00 0.00 O ATOM 0 H ASP A 20 -5.958 -6.983 0.402 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.949 -7.674 3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.202 -8.218 0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.679 -8.733 2.339 1.00 0.00 H new ATOM 293 N CYS A 21 -4.201 -5.112 2.431 1.00 0.00 N ATOM 294 CA CYS A 21 -3.204 -4.104 2.804 1.00 0.00 C ATOM 295 C CYS A 21 -3.852 -2.806 3.348 1.00 0.00 C ATOM 296 O CYS A 21 -4.957 -2.447 2.921 1.00 0.00 O ATOM 297 CB CYS A 21 -2.334 -3.827 1.570 1.00 0.00 C ATOM 298 SG CYS A 21 -1.590 -5.283 0.784 1.00 0.00 S ATOM 0 H CYS A 21 -4.833 -4.788 1.699 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.591 -4.486 3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.943 -3.309 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.534 -3.145 1.859 1.00 0.00 H new ATOM 303 N PRO A 22 -3.196 -2.082 4.280 1.00 0.00 N ATOM 304 CA PRO A 22 -3.758 -0.886 4.921 1.00 0.00 C ATOM 305 C PRO A 22 -3.677 0.389 4.054 1.00 0.00 C ATOM 306 O PRO A 22 -2.951 0.447 3.061 1.00 0.00 O ATOM 307 CB PRO A 22 -2.953 -0.733 6.220 1.00 0.00 C ATOM 308 CG PRO A 22 -1.581 -1.280 5.843 1.00 0.00 C ATOM 309 CD PRO A 22 -1.925 -2.436 4.904 1.00 0.00 C ATOM 0 HA PRO A 22 -4.828 -1.010 5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.898 0.308 6.540 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.400 -1.295 7.040 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.967 -0.527 5.349 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.027 -1.620 6.718 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.147 -2.574 4.153 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.008 -3.374 5.453 1.00 0.00 H new ATOM 317 N GLY A 23 -4.395 1.437 4.482 1.00 0.00 N ATOM 318 CA GLY A 23 -4.397 2.815 3.963 1.00 0.00 C ATOM 319 C GLY A 23 -4.196 2.980 2.449 1.00 0.00 C ATOM 320 O GLY A 23 -5.104 2.710 1.660 1.00 0.00 O ATOM 0 H GLY A 23 -5.042 1.336 5.264 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.345 3.280 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.612 3.373 4.474 1.00 0.00 H new ATOM 324 N ALA A 24 -3.010 3.453 2.053 1.00 0.00 N ATOM 325 CA ALA A 24 -2.604 3.756 0.674 1.00 0.00 C ATOM 326 C ALA A 24 -1.674 2.694 0.052 1.00 0.00 C ATOM 327 O ALA A 24 -1.101 2.911 -1.023 1.00 0.00 O ATOM 328 CB ALA A 24 -1.969 5.147 0.665 1.00 0.00 C ATOM 0 H ALA A 24 -2.265 3.646 2.722 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.491 3.738 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.658 5.398 -0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.696 5.881 1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.101 5.155 1.324 1.00 0.00 H new ATOM 334 N CYS A 25 -1.498 1.546 0.712 1.00 0.00 N ATOM 335 CA CYS A 25 -0.828 0.405 0.113 1.00 0.00 C ATOM 336 C CYS A 25 -1.651 -0.197 -1.047 1.00 0.00 C ATOM 337 O CYS A 25 -2.863 0.002 -1.176 1.00 0.00 O ATOM 338 CB CYS A 25 -0.610 -0.699 1.156 1.00 0.00 C ATOM 339 SG CYS A 25 0.263 -0.356 2.703 1.00 0.00 S ATOM 0 H CYS A 25 -1.816 1.389 1.668 1.00 0.00 H new ATOM 0 HA CYS A 25 0.126 0.768 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.594 -1.086 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.074 -1.507 0.659 1.00 0.00 H new ATOM 344 N ILE A 26 -0.974 -1.024 -1.833 1.00 0.00 N ATOM 345 CA ILE A 26 -1.482 -1.933 -2.864 1.00 0.00 C ATOM 346 C ILE A 26 -0.884 -3.325 -2.625 1.00 0.00 C ATOM 347 O ILE A 26 0.123 -3.459 -1.925 1.00 0.00 O ATOM 348 CB ILE A 26 -1.119 -1.428 -4.280 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.392 -1.155 -4.457 1.00 0.00 C ATOM 350 CG2 ILE A 26 -1.921 -0.161 -4.597 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.844 -1.144 -5.921 1.00 0.00 C ATOM 0 H ILE A 26 0.042 -1.084 -1.761 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.569 -1.977 -2.801 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.377 -2.224 -4.979 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.635 -0.194 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.956 -1.915 -3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.663 0.193 -5.595 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.987 -0.385 -4.555 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.684 0.612 -3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.915 -0.947 -5.970 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.632 -2.112 -6.374 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.307 -0.365 -6.462 1.00 0.00 H new ATOM 363 N CYS A 27 -1.467 -4.353 -3.232 1.00 0.00 N ATOM 364 CA CYS A 27 -0.892 -5.692 -3.285 1.00 0.00 C ATOM 365 C CYS A 27 -0.105 -5.850 -4.591 1.00 0.00 C ATOM 366 O CYS A 27 -0.678 -5.931 -5.685 1.00 0.00 O ATOM 367 CB CYS A 27 -2.002 -6.729 -3.138 1.00 0.00 C ATOM 368 SG CYS A 27 -1.395 -8.429 -3.038 1.00 0.00 S ATOM 0 H CYS A 27 -2.366 -4.278 -3.708 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.195 -5.847 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.581 -6.505 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.682 -6.644 -3.986 1.00 0.00 H new ATOM 373 N ARG A 28 1.222 -5.797 -4.482 1.00 0.00 N ATOM 374 CA ARG A 28 2.168 -5.696 -5.601 1.00 0.00 C ATOM 375 C ARG A 28 2.423 -7.059 -6.258 1.00 0.00 C ATOM 376 O ARG A 28 2.007 -8.107 -5.758 1.00 0.00 O ATOM 377 CB ARG A 28 3.456 -5.026 -5.077 1.00 0.00 C ATOM 378 CG ARG A 28 3.131 -3.610 -4.571 1.00 0.00 C ATOM 379 CD ARG A 28 4.312 -2.836 -3.997 1.00 0.00 C ATOM 380 NE ARG A 28 4.885 -3.537 -2.828 1.00 0.00 N ATOM 381 CZ ARG A 28 6.152 -3.742 -2.521 1.00 0.00 C ATOM 382 NH1 ARG A 28 7.133 -3.350 -3.283 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.457 -4.349 -1.411 1.00 0.00 N ATOM 0 H ARG A 28 1.690 -5.824 -3.576 1.00 0.00 H new ATOM 0 HA ARG A 28 1.747 -5.079 -6.395 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.886 -5.621 -4.272 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.202 -4.977 -5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.708 -3.036 -5.395 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.359 -3.684 -3.805 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.078 -2.712 -4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.989 -1.837 -3.705 1.00 0.00 H new ATOM 0 HE ARG A 28 4.206 -3.915 -2.167 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.936 -2.863 -4.157 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.098 -3.530 -3.005 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.718 -4.664 -0.782 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.435 -4.510 -1.170 1.00 0.00 H new ATOM 397 N GLY A 29 3.137 -7.050 -7.384 1.00 0.00 N ATOM 398 CA GLY A 29 3.372 -8.229 -8.237 1.00 0.00 C ATOM 399 C GLY A 29 4.282 -9.292 -7.608 1.00 0.00 C ATOM 400 O GLY A 29 4.296 -10.445 -8.046 1.00 0.00 O ATOM 0 H GLY A 29 3.581 -6.205 -7.742 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.412 -8.686 -8.478 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.814 -7.900 -9.178 1.00 0.00 H new ATOM 404 N ASN A 30 5.015 -8.919 -6.556 1.00 0.00 N ATOM 405 CA ASN A 30 5.798 -9.821 -5.701 1.00 0.00 C ATOM 406 C ASN A 30 4.946 -10.667 -4.721 1.00 0.00 C ATOM 407 O ASN A 30 5.476 -11.601 -4.113 1.00 0.00 O ATOM 408 CB ASN A 30 6.867 -8.991 -4.956 1.00 0.00 C ATOM 409 CG ASN A 30 6.322 -8.007 -3.931 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.126 -7.802 -3.780 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.185 -7.353 -3.191 1.00 0.00 N ATOM 0 H ASN A 30 5.083 -7.944 -6.264 1.00 0.00 H new ATOM 0 HA ASN A 30 6.273 -10.558 -6.349 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.550 -9.675 -4.452 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.453 -8.439 -5.691 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.856 -6.681 -2.498 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.185 -7.516 -3.309 1.00 0.00 H new ATOM 418 N GLY A 31 3.648 -10.369 -4.560 1.00 0.00 N ATOM 419 CA GLY A 31 2.739 -11.051 -3.627 1.00 0.00 C ATOM 420 C GLY A 31 2.683 -10.448 -2.215 1.00 0.00 C ATOM 421 O GLY A 31 2.220 -11.111 -1.286 1.00 0.00 O ATOM 0 H GLY A 31 3.190 -9.627 -5.089 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.734 -11.041 -4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.041 -12.095 -3.548 1.00 0.00 H new ATOM 425 N TYR A 32 3.156 -9.211 -2.030 1.00 0.00 N ATOM 426 CA TYR A 32 3.198 -8.499 -0.746 1.00 0.00 C ATOM 427 C TYR A 32 2.637 -7.070 -0.849 1.00 0.00 C ATOM 428 O TYR A 32 2.560 -6.472 -1.928 1.00 0.00 O ATOM 429 CB TYR A 32 4.649 -8.413 -0.260 1.00 0.00 C ATOM 430 CG TYR A 32 5.348 -9.704 0.123 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.964 -10.502 -0.858 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.479 -10.043 1.480 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.700 -11.644 -0.486 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.232 -11.168 1.862 1.00 0.00 C ATOM 435 CZ TYR A 32 6.841 -11.975 0.880 1.00 0.00 C ATOM 436 OH TYR A 32 7.560 -13.067 1.258 1.00 0.00 O ATOM 0 H TYR A 32 3.534 -8.657 -2.798 1.00 0.00 H new ATOM 0 HA TYR A 32 2.578 -9.059 -0.047 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.236 -7.935 -1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.673 -7.751 0.605 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.872 -10.238 -1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.999 -9.437 2.234 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.155 -12.265 -1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.343 -11.413 2.908 1.00 0.00 H new ATOM 0 HH TYR A 32 7.958 -12.908 2.139 1.00 0.00 H new ATOM 446 N CYS A 33 2.277 -6.498 0.300 1.00 0.00 N ATOM 447 CA CYS A 33 1.837 -5.112 0.411 1.00 0.00 C ATOM 448 C CYS A 33 2.973 -4.099 0.152 1.00 0.00 C ATOM 449 O CYS A 33 4.160 -4.402 0.308 1.00 0.00 O ATOM 450 CB CYS A 33 1.235 -4.905 1.809 1.00 0.00 C ATOM 451 SG CYS A 33 -0.229 -5.917 2.160 1.00 0.00 S ATOM 0 H CYS A 33 2.284 -6.994 1.191 1.00 0.00 H new ATOM 0 HA CYS A 33 1.089 -4.927 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.999 -5.124 2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.970 -3.854 1.924 1.00 0.00 H new ATOM 456 N GLY A 34 2.612 -2.870 -0.222 1.00 0.00 N ATOM 457 CA GLY A 34 3.509 -1.702 -0.286 1.00 0.00 C ATOM 458 C GLY A 34 2.855 -0.476 -0.929 1.00 0.00 C ATOM 459 O GLY A 34 1.783 -0.592 -1.517 1.00 0.00 O ATOM 0 H GLY A 34 1.656 -2.647 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.834 -1.446 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.402 -1.968 -0.851 1.00 0.00 H new TER 463 GLY A 34