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 H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 127:sc= -1.37 (180deg=-5.06!) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0617 USER MOD Single : A 3 SER OG : rot 160:sc= -0.663 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -107:sc= -0.152 (180deg=-2.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0161 USER MOD Single : A 30 ASN :FLIP amide:sc= -6.59! C(o=-7.6!,f=-6.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.904 11.516 1.474 1.00 0.00 N ATOM 2 CA SER A 1 0.593 12.123 2.802 1.00 0.00 C ATOM 3 C SER A 1 1.932 12.484 3.454 1.00 0.00 C ATOM 4 O SER A 1 2.637 13.337 2.949 1.00 0.00 O ATOM 5 CB SER A 1 -0.242 11.086 3.627 1.00 0.00 C ATOM 6 OG SER A 1 -0.546 11.755 4.843 1.00 0.00 O ATOM 0 H2 SER A 1 0.430 10.594 1.394 1.00 0.00 H new ATOM 0 HA SER A 1 -0.006 13.031 2.734 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.149 10.796 3.097 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.327 10.174 3.808 1.00 0.00 H new ATOM 0 HG SER A 1 -1.075 11.164 5.418 1.00 0.00 H new ATOM 12 N GLY A 2 2.245 11.836 4.539 1.00 0.00 N ATOM 13 CA GLY A 2 3.528 12.103 5.258 1.00 0.00 C ATOM 14 C GLY A 2 3.371 12.038 6.779 1.00 0.00 C ATOM 15 O GLY A 2 2.694 12.857 7.369 1.00 0.00 O ATOM 0 H GLY A 2 1.659 11.120 4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.276 11.376 4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.901 13.088 4.976 1.00 0.00 H new ATOM 19 N SER A 3 4.008 11.052 7.359 1.00 0.00 N ATOM 20 CA SER A 3 3.964 10.848 8.841 1.00 0.00 C ATOM 21 C SER A 3 5.295 10.184 9.246 1.00 0.00 C ATOM 22 O SER A 3 6.337 10.609 8.784 1.00 0.00 O ATOM 23 CB SER A 3 2.735 9.954 9.169 1.00 0.00 C ATOM 24 OG SER A 3 2.974 8.726 8.498 1.00 0.00 O ATOM 0 H SER A 3 4.569 10.364 6.857 1.00 0.00 H new ATOM 0 HA SER A 3 3.854 11.780 9.395 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.635 9.802 10.244 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.810 10.416 8.825 1.00 0.00 H new ATOM 0 HG SER A 3 2.428 8.020 8.903 1.00 0.00 H new ATOM 30 N ASP A 4 5.240 9.174 10.083 1.00 0.00 N ATOM 31 CA ASP A 4 6.487 8.473 10.524 1.00 0.00 C ATOM 32 C ASP A 4 7.194 7.867 9.302 1.00 0.00 C ATOM 33 O ASP A 4 8.406 7.859 9.219 1.00 0.00 O ATOM 34 CB ASP A 4 6.099 7.368 11.525 1.00 0.00 C ATOM 35 CG ASP A 4 7.365 6.632 12.003 1.00 0.00 C ATOM 36 OD1 ASP A 4 7.959 7.126 12.948 1.00 0.00 O ATOM 37 OD2 ASP A 4 7.667 5.617 11.395 1.00 0.00 O ATOM 0 H ASP A 4 4.377 8.803 10.482 1.00 0.00 H new ATOM 0 HA ASP A 4 7.169 9.175 11.004 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.576 7.803 12.377 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.413 6.663 11.056 1.00 0.00 H new ATOM 42 N GLY A 5 6.383 7.381 8.398 1.00 0.00 N ATOM 43 CA GLY A 5 6.881 6.754 7.141 1.00 0.00 C ATOM 44 C GLY A 5 6.746 7.747 5.980 1.00 0.00 C ATOM 45 O GLY A 5 6.403 7.371 4.876 1.00 0.00 O ATOM 0 H GLY A 5 5.367 7.394 8.484 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.923 6.457 7.259 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.314 5.848 6.925 1.00 0.00 H new ATOM 49 N GLY A 6 7.026 8.994 6.275 1.00 0.00 N ATOM 50 CA GLY A 6 6.938 10.080 5.246 1.00 0.00 C ATOM 51 C GLY A 6 8.012 9.999 4.148 1.00 0.00 C ATOM 52 O GLY A 6 8.176 10.935 3.391 1.00 0.00 O ATOM 0 H GLY A 6 7.316 9.310 7.200 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.954 10.043 4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.018 11.045 5.746 1.00 0.00 H new ATOM 56 N VAL A 7 8.707 8.889 4.092 1.00 0.00 N ATOM 57 CA VAL A 7 9.781 8.684 3.067 1.00 0.00 C ATOM 58 C VAL A 7 9.123 7.994 1.851 1.00 0.00 C ATOM 59 O VAL A 7 9.603 7.008 1.323 1.00 0.00 O ATOM 60 CB VAL A 7 10.883 7.799 3.701 1.00 0.00 C ATOM 61 CG1 VAL A 7 12.130 7.721 2.783 1.00 0.00 C ATOM 62 CG2 VAL A 7 11.311 8.369 5.075 1.00 0.00 C ATOM 0 H VAL A 7 8.573 8.101 4.725 1.00 0.00 H new ATOM 0 HA VAL A 7 10.238 9.619 2.742 1.00 0.00 H new ATOM 0 HB VAL A 7 10.468 6.799 3.829 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.888 7.094 3.252 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.848 7.292 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.532 8.722 2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.086 7.735 5.506 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.699 9.379 4.945 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.450 8.395 5.743 1.00 0.00 H new ATOM 72 N CYS A 8 8.017 8.563 1.452 1.00 0.00 N ATOM 73 CA CYS A 8 7.236 8.036 0.290 1.00 0.00 C ATOM 74 C CYS A 8 7.710 8.686 -1.029 1.00 0.00 C ATOM 75 O CYS A 8 7.992 9.869 -1.041 1.00 0.00 O ATOM 76 CB CYS A 8 5.753 8.348 0.508 1.00 0.00 C ATOM 77 SG CYS A 8 4.589 7.702 -0.716 1.00 0.00 S ATOM 0 H CYS A 8 7.612 9.389 1.891 1.00 0.00 H new ATOM 0 HA CYS A 8 7.390 6.959 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.466 7.961 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.637 9.431 0.547 1.00 0.00 H new ATOM 82 N PRO A 9 7.788 7.922 -2.100 1.00 0.00 N ATOM 83 CA PRO A 9 7.972 8.476 -3.472 1.00 0.00 C ATOM 84 C PRO A 9 6.676 9.166 -3.925 1.00 0.00 C ATOM 85 O PRO A 9 5.612 8.893 -3.403 1.00 0.00 O ATOM 86 CB PRO A 9 8.338 7.287 -4.358 1.00 0.00 C ATOM 87 CG PRO A 9 8.005 6.017 -3.558 1.00 0.00 C ATOM 88 CD PRO A 9 7.715 6.431 -2.104 1.00 0.00 C ATOM 0 HA PRO A 9 8.756 9.232 -3.521 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.777 7.314 -5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.396 7.312 -4.621 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.141 5.511 -3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.838 5.314 -3.595 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.732 6.084 -1.784 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.444 5.999 -1.419 1.00 0.00 H new ATOM 96 N LYS A 10 6.814 10.040 -4.888 1.00 0.00 N ATOM 97 CA LYS A 10 5.631 10.782 -5.420 1.00 0.00 C ATOM 98 C LYS A 10 4.881 9.890 -6.419 1.00 0.00 C ATOM 99 O LYS A 10 5.211 9.836 -7.589 1.00 0.00 O ATOM 100 CB LYS A 10 6.139 12.074 -6.095 1.00 0.00 C ATOM 101 CG LYS A 10 6.886 12.924 -5.043 1.00 0.00 C ATOM 102 CD LYS A 10 7.361 14.239 -5.692 1.00 0.00 C ATOM 103 CE LYS A 10 8.102 15.086 -4.644 1.00 0.00 C ATOM 104 NZ LYS A 10 8.566 16.360 -5.262 1.00 0.00 N ATOM 0 H LYS A 10 7.702 10.274 -5.332 1.00 0.00 H new ATOM 0 HA LYS A 10 4.940 11.045 -4.619 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.803 11.831 -6.924 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.303 12.637 -6.511 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.230 13.138 -4.199 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.739 12.370 -4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.019 14.025 -6.534 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.508 14.792 -6.086 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.443 15.298 -3.802 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.953 14.531 -4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.066 16.929 -4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.210 16.149 -6.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.746 16.892 -5.617 1.00 0.00 H new ATOM 118 N ILE A 11 3.886 9.211 -5.903 1.00 0.00 N ATOM 119 CA ILE A 11 3.044 8.288 -6.730 1.00 0.00 C ATOM 120 C ILE A 11 1.550 8.545 -6.479 1.00 0.00 C ATOM 121 O ILE A 11 1.144 8.824 -5.366 1.00 0.00 O ATOM 122 CB ILE A 11 3.415 6.812 -6.371 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.295 6.588 -4.828 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.866 6.539 -6.847 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.567 5.122 -4.443 1.00 0.00 C ATOM 0 H ILE A 11 3.615 9.259 -4.921 1.00 0.00 H new ATOM 0 HA ILE A 11 3.238 8.468 -7.787 1.00 0.00 H new ATOM 0 HB ILE A 11 2.731 6.124 -6.867 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.001 7.237 -4.310 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.297 6.873 -4.495 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.142 5.513 -6.604 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.929 6.686 -7.925 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.548 7.226 -6.346 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.474 5.006 -3.363 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.845 4.475 -4.941 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.575 4.846 -4.752 1.00 0.00 H new ATOM 137 N LEU A 12 0.781 8.441 -7.537 1.00 0.00 N ATOM 138 CA LEU A 12 -0.698 8.662 -7.452 1.00 0.00 C ATOM 139 C LEU A 12 -1.445 7.323 -7.486 1.00 0.00 C ATOM 140 O LEU A 12 -2.405 7.148 -8.213 1.00 0.00 O ATOM 141 CB LEU A 12 -1.133 9.561 -8.641 1.00 0.00 C ATOM 142 CG LEU A 12 -0.493 10.973 -8.538 1.00 0.00 C ATOM 143 CD1 LEU A 12 -0.828 11.768 -9.817 1.00 0.00 C ATOM 144 CD2 LEU A 12 -1.057 11.744 -7.318 1.00 0.00 C ATOM 0 H LEU A 12 1.121 8.209 -8.470 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.943 9.154 -6.511 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.840 9.093 -9.581 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.219 9.651 -8.655 1.00 0.00 H new ATOM 0 HG LEU A 12 0.585 10.860 -8.421 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.383 12.761 -9.755 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.428 11.245 -10.686 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.910 11.860 -9.915 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.595 12.730 -7.265 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.136 11.854 -7.424 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.837 11.191 -6.405 1.00 0.00 H new ATOM 156 N LYS A 13 -0.965 6.408 -6.682 1.00 0.00 N ATOM 157 CA LYS A 13 -1.596 5.055 -6.603 1.00 0.00 C ATOM 158 C LYS A 13 -2.662 5.138 -5.515 1.00 0.00 C ATOM 159 O LYS A 13 -2.352 5.450 -4.382 1.00 0.00 O ATOM 160 CB LYS A 13 -0.538 4.011 -6.230 1.00 0.00 C ATOM 161 CG LYS A 13 0.438 3.834 -7.413 1.00 0.00 C ATOM 162 CD LYS A 13 1.484 2.742 -7.102 1.00 0.00 C ATOM 163 CE LYS A 13 0.826 1.350 -7.002 1.00 0.00 C ATOM 164 NZ LYS A 13 1.873 0.314 -6.776 1.00 0.00 N ATOM 0 H LYS A 13 -0.158 6.541 -6.073 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.033 4.761 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.005 4.328 -5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.016 3.061 -5.991 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.118 3.566 -8.312 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.942 4.778 -7.619 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.246 2.732 -7.882 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.990 2.976 -6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.105 1.336 -6.185 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.276 1.131 -7.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.006 -0.240 -7.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.769 0.776 -6.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.576 -0.318 -6.005 1.00 0.00 H new ATOM 178 N LYS A 14 -3.883 4.855 -5.888 1.00 0.00 N ATOM 179 CA LYS A 14 -5.006 4.910 -4.904 1.00 0.00 C ATOM 180 C LYS A 14 -4.739 4.105 -3.633 1.00 0.00 C ATOM 181 O LYS A 14 -4.065 3.092 -3.637 1.00 0.00 O ATOM 182 CB LYS A 14 -6.290 4.370 -5.528 1.00 0.00 C ATOM 183 CG LYS A 14 -6.698 5.226 -6.748 1.00 0.00 C ATOM 184 CD LYS A 14 -7.989 4.685 -7.405 1.00 0.00 C ATOM 185 CE LYS A 14 -7.752 3.292 -8.024 1.00 0.00 C ATOM 186 NZ LYS A 14 -8.996 2.826 -8.698 1.00 0.00 N ATOM 0 H LYS A 14 -4.152 4.587 -6.835 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.104 5.962 -4.634 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.145 3.334 -5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.091 4.374 -4.789 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.851 6.259 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.889 5.231 -7.479 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.783 4.626 -6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.326 5.377 -8.176 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.933 3.336 -8.741 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.459 2.584 -7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.834 1.887 -9.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.767 2.768 -8.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.257 3.497 -9.448 1.00 0.00 H new ATOM 200 N CYS A 15 -5.307 4.627 -2.583 1.00 0.00 N ATOM 201 CA CYS A 15 -5.186 4.014 -1.228 1.00 0.00 C ATOM 202 C CYS A 15 -6.485 4.163 -0.426 1.00 0.00 C ATOM 203 O CYS A 15 -7.007 5.255 -0.308 1.00 0.00 O ATOM 204 CB CYS A 15 -4.037 4.699 -0.495 1.00 0.00 C ATOM 205 SG CYS A 15 -4.107 6.503 -0.360 1.00 0.00 S ATOM 0 H CYS A 15 -5.867 5.479 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.991 2.947 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.984 4.286 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.108 4.433 -0.998 1.00 0.00 H new ATOM 210 N ARG A 16 -6.970 3.061 0.099 1.00 0.00 N ATOM 211 CA ARG A 16 -8.234 3.101 0.906 1.00 0.00 C ATOM 212 C ARG A 16 -7.875 3.440 2.361 1.00 0.00 C ATOM 213 O ARG A 16 -8.625 4.109 3.044 1.00 0.00 O ATOM 214 CB ARG A 16 -8.950 1.723 0.822 1.00 0.00 C ATOM 215 CG ARG A 16 -8.057 0.555 1.301 1.00 0.00 C ATOM 216 CD ARG A 16 -8.838 -0.773 1.191 1.00 0.00 C ATOM 217 NE ARG A 16 -9.287 -0.964 -0.227 1.00 0.00 N ATOM 218 CZ ARG A 16 -8.485 -1.415 -1.160 1.00 0.00 C ATOM 219 NH1 ARG A 16 -7.248 -1.722 -0.881 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.961 -1.547 -2.366 1.00 0.00 N ATOM 0 H ARG A 16 -6.547 2.138 0.004 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.911 3.861 0.516 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.857 1.752 1.426 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.258 1.541 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.150 0.506 0.698 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.746 0.721 2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.208 -1.606 1.501 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.699 -0.759 1.859 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.250 -0.735 -0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.897 -1.612 0.070 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.632 -2.072 -1.614 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.932 -1.302 -2.561 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.363 -1.895 -3.115 1.00 0.00 H new ATOM 234 N ARG A 17 -6.729 2.958 2.776 1.00 0.00 N ATOM 235 CA ARG A 17 -6.219 3.196 4.158 1.00 0.00 C ATOM 236 C ARG A 17 -4.771 3.673 4.027 1.00 0.00 C ATOM 237 O ARG A 17 -4.166 3.555 2.977 1.00 0.00 O ATOM 238 CB ARG A 17 -6.257 1.891 4.989 1.00 0.00 C ATOM 239 CG ARG A 17 -5.396 0.798 4.326 1.00 0.00 C ATOM 240 CD ARG A 17 -5.315 -0.460 5.197 1.00 0.00 C ATOM 241 NE ARG A 17 -4.377 -1.406 4.513 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.731 -2.083 3.447 1.00 0.00 C ATOM 243 NH1 ARG A 17 -5.931 -1.958 2.944 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.850 -2.876 2.906 1.00 0.00 N ATOM 0 H ARG A 17 -6.110 2.393 2.195 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.839 3.935 4.666 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.893 2.086 5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.286 1.543 5.083 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.817 0.542 3.354 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.392 1.183 4.147 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.955 -0.215 6.196 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.300 -0.911 5.315 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.436 -1.527 4.887 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.604 -1.328 3.381 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.194 -2.490 2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.918 -2.956 3.312 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.092 -3.417 2.076 1.00 0.00 H new ATOM 258 N ASP A 18 -4.260 4.191 5.110 1.00 0.00 N ATOM 259 CA ASP A 18 -2.868 4.700 5.139 1.00 0.00 C ATOM 260 C ASP A 18 -1.819 3.694 4.667 1.00 0.00 C ATOM 261 O ASP A 18 -0.940 4.031 3.897 1.00 0.00 O ATOM 262 CB ASP A 18 -2.609 5.142 6.568 1.00 0.00 C ATOM 263 CG ASP A 18 -3.348 6.473 6.802 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.789 7.482 6.399 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.428 6.405 7.365 1.00 0.00 O ATOM 0 H ASP A 18 -4.763 4.283 5.992 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.773 5.522 4.430 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.959 4.385 7.269 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.540 5.266 6.740 1.00 0.00 H new ATOM 270 N SER A 19 -1.955 2.486 5.140 1.00 0.00 N ATOM 271 CA SER A 19 -0.994 1.409 4.761 1.00 0.00 C ATOM 272 C SER A 19 -1.419 0.607 3.527 1.00 0.00 C ATOM 273 O SER A 19 -1.048 -0.539 3.353 1.00 0.00 O ATOM 274 CB SER A 19 -0.855 0.519 5.959 1.00 0.00 C ATOM 275 OG SER A 19 -2.149 -0.024 6.191 1.00 0.00 O ATOM 0 H SER A 19 -2.696 2.196 5.778 1.00 0.00 H new ATOM 0 HA SER A 19 -0.044 1.862 4.477 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.126 -0.271 5.777 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.506 1.081 6.825 1.00 0.00 H new ATOM 0 HG SER A 19 -2.119 -0.620 6.968 1.00 0.00 H new ATOM 281 N ASP A 20 -2.194 1.261 2.710 1.00 0.00 N ATOM 282 CA ASP A 20 -2.695 0.615 1.453 1.00 0.00 C ATOM 283 C ASP A 20 -1.739 0.953 0.309 1.00 0.00 C ATOM 284 O ASP A 20 -1.808 0.380 -0.761 1.00 0.00 O ATOM 285 CB ASP A 20 -4.079 1.142 1.081 1.00 0.00 C ATOM 286 CG ASP A 20 -4.754 0.164 0.098 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.916 -0.977 0.498 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.075 0.598 -0.995 1.00 0.00 O ATOM 0 H ASP A 20 -2.507 2.221 2.854 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.752 -0.461 1.619 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.690 1.254 1.977 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.994 2.130 0.628 1.00 0.00 H new ATOM 293 N CYS A 21 -0.872 1.887 0.599 1.00 0.00 N ATOM 294 CA CYS A 21 0.136 2.346 -0.393 1.00 0.00 C ATOM 295 C CYS A 21 1.409 1.479 -0.287 1.00 0.00 C ATOM 296 O CYS A 21 1.716 1.020 0.797 1.00 0.00 O ATOM 297 CB CYS A 21 0.494 3.785 -0.106 1.00 0.00 C ATOM 298 SG CYS A 21 1.615 4.423 -1.363 1.00 0.00 S ATOM 0 H CYS A 21 -0.822 2.359 1.502 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.280 2.257 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.411 4.392 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.960 3.860 0.876 1.00 0.00 H new ATOM 303 N PRO A 22 2.122 1.267 -1.376 1.00 0.00 N ATOM 304 CA PRO A 22 3.454 0.592 -1.328 1.00 0.00 C ATOM 305 C PRO A 22 4.463 1.475 -0.576 1.00 0.00 C ATOM 306 O PRO A 22 4.285 2.674 -0.483 1.00 0.00 O ATOM 307 CB PRO A 22 3.856 0.354 -2.785 1.00 0.00 C ATOM 308 CG PRO A 22 2.654 0.770 -3.654 1.00 0.00 C ATOM 309 CD PRO A 22 1.743 1.640 -2.778 1.00 0.00 C ATOM 0 HA PRO A 22 3.424 -0.355 -0.789 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.739 0.938 -3.042 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.108 -0.694 -2.950 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.987 1.323 -4.532 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.118 -0.108 -4.015 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.904 2.702 -2.966 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.690 1.438 -2.974 1.00 0.00 H new ATOM 317 N GLY A 23 5.494 0.852 -0.062 1.00 0.00 N ATOM 318 CA GLY A 23 6.540 1.609 0.693 1.00 0.00 C ATOM 319 C GLY A 23 6.033 2.035 2.067 1.00 0.00 C ATOM 320 O GLY A 23 5.008 1.579 2.536 1.00 0.00 O ATOM 0 H GLY A 23 5.657 -0.152 -0.133 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.429 0.989 0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.837 2.490 0.123 1.00 0.00 H new ATOM 324 N ALA A 24 6.795 2.913 2.662 1.00 0.00 N ATOM 325 CA ALA A 24 6.454 3.447 4.015 1.00 0.00 C ATOM 326 C ALA A 24 5.334 4.499 3.904 1.00 0.00 C ATOM 327 O ALA A 24 4.922 5.079 4.889 1.00 0.00 O ATOM 328 CB ALA A 24 7.727 4.057 4.595 1.00 0.00 C ATOM 0 H ALA A 24 7.654 3.290 2.262 1.00 0.00 H new ATOM 0 HA ALA A 24 6.088 2.655 4.668 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.519 4.459 5.586 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.497 3.289 4.670 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.076 4.859 3.944 1.00 0.00 H new ATOM 334 N CYS A 25 4.886 4.692 2.688 1.00 0.00 N ATOM 335 CA CYS A 25 3.802 5.670 2.367 1.00 0.00 C ATOM 336 C CYS A 25 2.551 5.581 3.237 1.00 0.00 C ATOM 337 O CYS A 25 2.208 4.532 3.750 1.00 0.00 O ATOM 338 CB CYS A 25 3.376 5.473 0.920 1.00 0.00 C ATOM 339 SG CYS A 25 4.625 5.715 -0.364 1.00 0.00 S ATOM 0 H CYS A 25 5.243 4.191 1.874 1.00 0.00 H new ATOM 0 HA CYS A 25 4.238 6.650 2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.985 4.461 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.550 6.155 0.718 1.00 0.00 H new ATOM 344 N ILE A 26 1.920 6.721 3.355 1.00 0.00 N ATOM 345 CA ILE A 26 0.671 6.841 4.153 1.00 0.00 C ATOM 346 C ILE A 26 -0.365 7.274 3.095 1.00 0.00 C ATOM 347 O ILE A 26 -0.003 7.563 1.967 1.00 0.00 O ATOM 348 CB ILE A 26 0.820 7.931 5.299 1.00 0.00 C ATOM 349 CG1 ILE A 26 2.123 8.803 5.285 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.703 7.241 6.666 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.427 8.016 5.559 1.00 0.00 C ATOM 0 H ILE A 26 2.228 7.591 2.920 1.00 0.00 H new ATOM 0 HA ILE A 26 0.399 5.922 4.673 1.00 0.00 H new ATOM 0 HB ILE A 26 0.013 8.638 5.104 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.207 9.293 4.315 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.026 9.591 6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.804 7.983 7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.269 6.755 6.746 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.491 6.494 6.765 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.277 8.698 5.530 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.370 7.549 6.542 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.554 7.246 4.798 1.00 0.00 H new ATOM 363 N CYS A 27 -1.620 7.313 3.464 1.00 0.00 N ATOM 364 CA CYS A 27 -2.665 7.718 2.471 1.00 0.00 C ATOM 365 C CYS A 27 -3.163 9.144 2.658 1.00 0.00 C ATOM 366 O CYS A 27 -3.553 9.543 3.739 1.00 0.00 O ATOM 367 CB CYS A 27 -3.838 6.747 2.576 1.00 0.00 C ATOM 368 SG CYS A 27 -5.141 6.882 1.332 1.00 0.00 S ATOM 0 H CYS A 27 -1.965 7.086 4.397 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.205 7.683 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.440 5.733 2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.295 6.875 3.558 1.00 0.00 H new ATOM 373 N ARG A 28 -3.120 9.858 1.563 1.00 0.00 N ATOM 374 CA ARG A 28 -3.574 11.287 1.549 1.00 0.00 C ATOM 375 C ARG A 28 -5.097 11.372 1.726 1.00 0.00 C ATOM 376 O ARG A 28 -5.795 10.377 1.668 1.00 0.00 O ATOM 377 CB ARG A 28 -3.198 11.936 0.217 1.00 0.00 C ATOM 378 CG ARG A 28 -1.675 11.884 0.012 1.00 0.00 C ATOM 379 CD ARG A 28 -1.307 12.390 -1.390 1.00 0.00 C ATOM 380 NE ARG A 28 -1.692 13.830 -1.505 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.529 14.489 -2.626 1.00 0.00 C ATOM 382 NH1 ARG A 28 -1.023 13.901 -3.677 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.887 15.744 -2.655 1.00 0.00 N ATOM 0 H ARG A 28 -2.786 9.510 0.665 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.086 11.809 2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.700 11.420 -0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.540 12.971 0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.179 12.493 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.319 10.862 0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.238 12.271 -1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.821 11.801 -2.150 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.089 14.308 -0.696 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.750 12.919 -3.630 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.901 14.424 -4.544 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.280 16.182 -1.822 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.774 16.287 -3.511 1.00 0.00 H new ATOM 397 N GLY A 29 -5.553 12.580 1.932 1.00 0.00 N ATOM 398 CA GLY A 29 -7.013 12.835 2.124 1.00 0.00 C ATOM 399 C GLY A 29 -7.773 12.749 0.793 1.00 0.00 C ATOM 400 O GLY A 29 -8.983 12.632 0.780 1.00 0.00 O ATOM 0 H GLY A 29 -4.967 13.414 1.976 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.422 12.109 2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.157 13.821 2.565 1.00 0.00 H new ATOM 404 N ASN A 30 -7.032 12.810 -0.286 1.00 0.00 N ATOM 405 CA ASN A 30 -7.643 12.740 -1.653 1.00 0.00 C ATOM 406 C ASN A 30 -7.872 11.292 -2.122 1.00 0.00 C ATOM 407 O ASN A 30 -8.394 11.071 -3.198 1.00 0.00 O ATOM 408 CB ASN A 30 -6.711 13.491 -2.636 1.00 0.00 C ATOM 409 CG ASN A 30 -5.256 13.046 -2.477 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.961 11.782 -2.560 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -4.371 13.852 -2.272 1.00 0.00 N flip ATOM 0 H ASN A 30 -6.017 12.907 -0.279 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.627 13.208 -1.622 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.038 13.310 -3.660 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.786 14.564 -2.462 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.592 14.846 -2.205 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.407 13.535 -2.167 1.00 0.00 H new ATOM 418 N GLY A 31 -7.475 10.352 -1.300 1.00 0.00 N ATOM 419 CA GLY A 31 -7.645 8.906 -1.640 1.00 0.00 C ATOM 420 C GLY A 31 -6.479 8.330 -2.451 1.00 0.00 C ATOM 421 O GLY A 31 -6.657 7.358 -3.158 1.00 0.00 O ATOM 0 H GLY A 31 -7.035 10.528 -0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.754 8.334 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.568 8.779 -2.205 1.00 0.00 H new ATOM 425 N TYR A 32 -5.327 8.944 -2.330 1.00 0.00 N ATOM 426 CA TYR A 32 -4.118 8.462 -3.075 1.00 0.00 C ATOM 427 C TYR A 32 -2.881 8.493 -2.187 1.00 0.00 C ATOM 428 O TYR A 32 -2.791 9.238 -1.234 1.00 0.00 O ATOM 429 CB TYR A 32 -3.800 9.340 -4.293 1.00 0.00 C ATOM 430 CG TYR A 32 -4.894 9.273 -5.364 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.996 10.103 -5.329 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.773 8.367 -6.397 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.957 10.028 -6.315 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.731 8.292 -7.382 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.831 9.122 -7.348 1.00 0.00 C ATOM 436 OH TYR A 32 -7.794 9.045 -8.334 1.00 0.00 O ATOM 0 H TYR A 32 -5.170 9.764 -1.744 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.355 7.447 -3.393 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.675 10.373 -3.970 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.851 9.025 -4.727 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.106 10.815 -4.525 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.917 7.709 -6.433 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.815 10.683 -6.278 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.620 7.579 -8.186 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.544 8.354 -8.982 1.00 0.00 H new ATOM 446 N CYS A 33 -1.969 7.648 -2.574 1.00 0.00 N ATOM 447 CA CYS A 33 -0.653 7.483 -1.875 1.00 0.00 C ATOM 448 C CYS A 33 0.089 8.799 -1.584 1.00 0.00 C ATOM 449 O CYS A 33 -0.084 9.775 -2.288 1.00 0.00 O ATOM 450 CB CYS A 33 0.294 6.629 -2.731 1.00 0.00 C ATOM 451 SG CYS A 33 0.269 4.830 -2.805 1.00 0.00 S ATOM 0 H CYS A 33 -2.083 7.036 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.905 7.016 -0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.165 6.974 -3.757 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.304 6.903 -2.427 1.00 0.00 H new ATOM 456 N GLY A 34 0.893 8.757 -0.548 1.00 0.00 N ATOM 457 CA GLY A 34 1.695 9.949 -0.141 1.00 0.00 C ATOM 458 C GLY A 34 1.479 10.348 1.310 1.00 0.00 C ATOM 459 O GLY A 34 1.837 9.600 2.196 1.00 0.00 O ATOM 0 H GLY A 34 1.027 7.934 0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.753 9.739 -0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.437 10.790 -0.785 1.00 0.00 H new TER 463 GLY A 34