USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 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 Single : A 1 ALA N :NH3+ -134:sc=-0.00542 (180deg=-0.381) USER MOD Single : A 4 LYS NZ :NH3+ 143:sc= -0.269 (180deg=-1.23!) USER MOD Single : A 14 THR OG1 : rot -61:sc= 1.13 USER MOD Single : A 18 THR OG1 : rot -120:sc= -0.334 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.13 K(o=-0.13,f=-1.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 63:sc= 0.139 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 145:sc= -0.508 (180deg=-1.79!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.828 -3.215 6.910 1.00 0.00 N ATOM 2 CA ALA A 1 4.580 -1.929 6.860 1.00 0.00 C ATOM 3 C ALA A 1 3.759 -0.887 6.097 1.00 0.00 C ATOM 4 O ALA A 1 3.187 -1.169 5.063 1.00 0.00 O ATOM 5 CB ALA A 1 5.916 -2.148 6.145 1.00 0.00 C ATOM 0 H1 ALA A 1 3.857 -3.597 7.877 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.839 -3.050 6.633 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.262 -3.897 6.255 1.00 0.00 H new ATOM 0 HA ALA A 1 4.763 -1.575 7.875 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.467 -1.208 6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.501 -2.891 6.687 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.732 -2.501 5.130 1.00 0.00 H new ATOM 13 N ALA A 2 3.694 0.315 6.601 1.00 0.00 N ATOM 14 CA ALA A 2 2.910 1.373 5.904 1.00 0.00 C ATOM 15 C ALA A 2 3.355 1.459 4.443 1.00 0.00 C ATOM 16 O ALA A 2 4.313 0.831 4.038 1.00 0.00 O ATOM 17 CB ALA A 2 3.148 2.720 6.590 1.00 0.00 C ATOM 0 H ALA A 2 4.150 0.610 7.465 1.00 0.00 H new ATOM 0 HA ALA A 2 1.849 1.126 5.947 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.575 3.494 6.080 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.831 2.659 7.631 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.209 2.967 6.548 1.00 0.00 H new ATOM 23 N CYS A 3 2.666 2.230 3.648 1.00 0.00 N ATOM 24 CA CYS A 3 3.051 2.355 2.213 1.00 0.00 C ATOM 25 C CYS A 3 2.164 3.399 1.535 1.00 0.00 C ATOM 26 O CYS A 3 2.602 4.138 0.675 1.00 0.00 O ATOM 27 CB CYS A 3 2.872 1.004 1.518 1.00 0.00 C ATOM 28 SG CYS A 3 3.081 1.211 -0.271 1.00 0.00 S ATOM 0 H CYS A 3 1.853 2.779 3.929 1.00 0.00 H new ATOM 0 HA CYS A 3 4.094 2.665 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.600 0.288 1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.883 0.600 1.735 1.00 0.00 H new ATOM 33 N LYS A 4 0.917 3.468 1.915 1.00 0.00 N ATOM 34 CA LYS A 4 0.003 4.466 1.290 1.00 0.00 C ATOM 35 C LYS A 4 -0.300 4.048 -0.150 1.00 0.00 C ATOM 36 O LYS A 4 0.592 3.829 -0.943 1.00 0.00 O ATOM 37 CB LYS A 4 0.672 5.842 1.292 1.00 0.00 C ATOM 38 CG LYS A 4 -0.238 6.852 1.994 1.00 0.00 C ATOM 39 CD LYS A 4 0.606 8.006 2.540 1.00 0.00 C ATOM 40 CE LYS A 4 1.135 8.847 1.377 1.00 0.00 C ATOM 41 NZ LYS A 4 -0.004 9.287 0.524 1.00 0.00 N ATOM 0 H LYS A 4 0.492 2.877 2.630 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.926 4.513 1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.635 5.789 1.801 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.869 6.164 0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.984 7.232 1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.779 6.367 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.006 8.625 3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.437 7.616 3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.675 9.714 1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.842 8.265 0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.173 10.252 0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.100 8.642 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.881 9.274 1.083 1.00 0.00 H new ATOM 55 N CYS A 5 -1.554 3.934 -0.493 1.00 0.00 N ATOM 56 CA CYS A 5 -1.912 3.530 -1.882 1.00 0.00 C ATOM 57 C CYS A 5 -1.049 4.307 -2.877 1.00 0.00 C ATOM 58 O CYS A 5 -0.734 5.463 -2.671 1.00 0.00 O ATOM 59 CB CYS A 5 -3.389 3.837 -2.139 1.00 0.00 C ATOM 60 SG CYS A 5 -4.251 2.312 -2.611 1.00 0.00 S ATOM 0 H CYS A 5 -2.345 4.103 0.128 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.737 2.461 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.844 4.262 -1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.484 4.581 -2.930 1.00 0.00 H new ATOM 65 N ASP A 6 -0.661 3.683 -3.955 1.00 0.00 N ATOM 66 CA ASP A 6 0.181 4.387 -4.963 1.00 0.00 C ATOM 67 C ASP A 6 -0.539 5.652 -5.435 1.00 0.00 C ATOM 68 O ASP A 6 0.065 6.558 -5.972 1.00 0.00 O ATOM 69 CB ASP A 6 0.427 3.464 -6.158 1.00 0.00 C ATOM 70 CG ASP A 6 1.416 4.125 -7.119 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.188 4.954 -6.665 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.385 3.792 -8.292 1.00 0.00 O ATOM 0 H ASP A 6 -0.891 2.715 -4.182 1.00 0.00 H new ATOM 0 HA ASP A 6 1.135 4.659 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.820 2.507 -5.816 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.512 3.258 -6.671 1.00 0.00 H new ATOM 77 N ASP A 7 -1.828 5.720 -5.238 1.00 0.00 N ATOM 78 CA ASP A 7 -2.585 6.926 -5.676 1.00 0.00 C ATOM 79 C ASP A 7 -3.736 7.188 -4.702 1.00 0.00 C ATOM 80 O ASP A 7 -4.894 7.079 -5.052 1.00 0.00 O ATOM 81 CB ASP A 7 -3.147 6.693 -7.080 1.00 0.00 C ATOM 82 CG ASP A 7 -2.682 7.816 -8.010 1.00 0.00 C ATOM 83 OD1 ASP A 7 -3.147 8.931 -7.839 1.00 0.00 O ATOM 84 OD2 ASP A 7 -1.868 7.541 -8.877 1.00 0.00 O ATOM 0 H ASP A 7 -2.388 4.993 -4.793 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.918 7.788 -5.690 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.812 5.729 -7.462 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.236 6.662 -7.047 1.00 0.00 H new ATOM 89 N GLU A 8 -3.426 7.532 -3.482 1.00 0.00 N ATOM 90 CA GLU A 8 -4.504 7.800 -2.488 1.00 0.00 C ATOM 91 C GLU A 8 -4.218 9.119 -1.768 1.00 0.00 C ATOM 92 O GLU A 8 -4.673 9.347 -0.665 1.00 0.00 O ATOM 93 CB GLU A 8 -4.551 6.661 -1.467 1.00 0.00 C ATOM 94 CG GLU A 8 -5.712 5.722 -1.801 1.00 0.00 C ATOM 95 CD GLU A 8 -7.039 6.425 -1.502 1.00 0.00 C ATOM 96 OE1 GLU A 8 -7.103 7.126 -0.507 1.00 0.00 O ATOM 97 OE2 GLU A 8 -7.966 6.248 -2.275 1.00 0.00 O ATOM 0 H GLU A 8 -2.474 7.639 -3.131 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.463 7.867 -3.002 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.610 6.111 -1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.674 7.065 -0.462 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.670 5.433 -2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.633 4.806 -1.215 1.00 0.00 H new ATOM 104 N GLY A 9 -3.466 9.990 -2.384 1.00 0.00 N ATOM 105 CA GLY A 9 -3.151 11.294 -1.733 1.00 0.00 C ATOM 106 C GLY A 9 -1.736 11.731 -2.120 1.00 0.00 C ATOM 107 O GLY A 9 -0.950 10.934 -2.594 1.00 0.00 O ATOM 0 H GLY A 9 -3.057 9.856 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.873 12.050 -2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.230 11.200 -0.650 1.00 0.00 H new ATOM 111 N PRO A 10 -1.455 12.991 -1.905 1.00 0.00 N ATOM 112 CA PRO A 10 -0.127 13.581 -2.222 1.00 0.00 C ATOM 113 C PRO A 10 0.884 13.262 -1.117 1.00 0.00 C ATOM 114 O PRO A 10 1.676 12.349 -1.231 1.00 0.00 O ATOM 115 CB PRO A 10 -0.440 15.074 -2.269 1.00 0.00 C ATOM 116 CG PRO A 10 -1.699 15.299 -1.427 1.00 0.00 C ATOM 117 CD PRO A 10 -2.433 13.954 -1.322 1.00 0.00 C ATOM 0 HA PRO A 10 0.318 13.201 -3.142 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.395 15.655 -1.876 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.600 15.401 -3.296 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.436 15.670 -0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.340 16.050 -1.889 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.676 13.707 -0.289 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.371 13.962 -1.877 1.00 0.00 H new ATOM 125 N ASP A 11 0.862 14.009 -0.046 1.00 0.00 N ATOM 126 CA ASP A 11 1.822 13.748 1.064 1.00 0.00 C ATOM 127 C ASP A 11 1.193 12.773 2.062 1.00 0.00 C ATOM 128 O ASP A 11 0.017 12.474 1.995 1.00 0.00 O ATOM 129 CB ASP A 11 2.150 15.063 1.773 1.00 0.00 C ATOM 130 CG ASP A 11 0.854 15.803 2.105 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.049 15.169 2.629 1.00 0.00 O ATOM 132 OD2 ASP A 11 0.785 16.989 1.833 1.00 0.00 O ATOM 0 H ASP A 11 0.221 14.788 0.108 1.00 0.00 H new ATOM 0 HA ASP A 11 2.737 13.315 0.660 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.712 14.865 2.686 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.782 15.683 1.137 1.00 0.00 H new ATOM 137 N ILE A 12 1.966 12.276 2.987 1.00 0.00 N ATOM 138 CA ILE A 12 1.413 11.321 3.988 1.00 0.00 C ATOM 139 C ILE A 12 0.888 12.097 5.197 1.00 0.00 C ATOM 140 O ILE A 12 0.676 11.544 6.258 1.00 0.00 O ATOM 141 CB ILE A 12 2.512 10.358 4.438 1.00 0.00 C ATOM 142 CG1 ILE A 12 1.890 9.216 5.245 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.521 11.107 5.311 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.866 8.039 5.301 1.00 0.00 C ATOM 0 H ILE A 12 2.958 12.490 3.093 1.00 0.00 H new ATOM 0 HA ILE A 12 0.598 10.755 3.537 1.00 0.00 H new ATOM 0 HB ILE A 12 3.019 9.952 3.563 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.655 9.555 6.254 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.952 8.902 4.788 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.305 10.421 5.632 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.964 11.921 4.738 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.014 11.513 6.186 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.423 7.226 5.876 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.079 7.694 4.289 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.793 8.357 5.778 1.00 0.00 H new ATOM 156 N ARG A 13 0.676 13.377 5.047 1.00 0.00 N ATOM 157 CA ARG A 13 0.165 14.187 6.187 1.00 0.00 C ATOM 158 C ARG A 13 -1.364 14.193 6.158 1.00 0.00 C ATOM 159 O ARG A 13 -2.013 14.398 7.165 1.00 0.00 O ATOM 160 CB ARG A 13 0.683 15.621 6.067 1.00 0.00 C ATOM 161 CG ARG A 13 2.212 15.620 6.139 1.00 0.00 C ATOM 162 CD ARG A 13 2.659 16.167 7.496 1.00 0.00 C ATOM 163 NE ARG A 13 4.000 15.614 7.836 1.00 0.00 N ATOM 164 CZ ARG A 13 4.925 16.396 8.323 1.00 0.00 C ATOM 165 NH1 ARG A 13 4.591 17.420 9.061 1.00 0.00 N ATOM 166 NH2 ARG A 13 6.182 16.156 8.071 1.00 0.00 N ATOM 0 H ARG A 13 0.835 13.896 4.183 1.00 0.00 H new ATOM 0 HA ARG A 13 0.511 13.755 7.126 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.353 16.060 5.126 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.271 16.236 6.867 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.593 14.608 6.000 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.625 16.230 5.335 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.700 17.256 7.466 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.936 15.896 8.266 1.00 0.00 H new ATOM 0 HE ARG A 13 4.195 14.624 7.688 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.608 17.609 9.257 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.313 18.031 9.442 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.443 15.357 7.493 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.904 16.767 8.452 1.00 0.00 H new ATOM 180 N THR A 14 -1.945 13.967 5.012 1.00 0.00 N ATOM 181 CA THR A 14 -3.432 13.961 4.920 1.00 0.00 C ATOM 182 C THR A 14 -3.896 12.663 4.255 1.00 0.00 C ATOM 183 O THR A 14 -4.841 12.648 3.493 1.00 0.00 O ATOM 184 CB THR A 14 -3.897 15.155 4.085 1.00 0.00 C ATOM 185 OG1 THR A 14 -5.310 15.108 3.939 1.00 0.00 O ATOM 186 CG2 THR A 14 -3.238 15.106 2.705 1.00 0.00 C ATOM 0 H THR A 14 -1.455 13.786 4.136 1.00 0.00 H new ATOM 0 HA THR A 14 -3.858 14.030 5.921 1.00 0.00 H new ATOM 0 HB THR A 14 -3.613 16.080 4.587 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.563 14.284 3.472 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.571 15.958 2.112 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.154 15.144 2.818 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.518 14.181 2.201 1.00 0.00 H new ATOM 194 N ALA A 15 -3.238 11.572 4.539 1.00 0.00 N ATOM 195 CA ALA A 15 -3.644 10.276 3.924 1.00 0.00 C ATOM 196 C ALA A 15 -4.000 9.276 5.029 1.00 0.00 C ATOM 197 O ALA A 15 -3.431 9.312 6.101 1.00 0.00 O ATOM 198 CB ALA A 15 -2.486 9.725 3.090 1.00 0.00 C ATOM 0 H ALA A 15 -2.438 11.522 5.170 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.512 10.432 3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.781 8.777 2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.232 10.437 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.619 9.568 3.731 1.00 0.00 H new ATOM 204 N PRO A 16 -4.936 8.412 4.728 1.00 0.00 N ATOM 205 CA PRO A 16 -5.404 7.371 5.684 1.00 0.00 C ATOM 206 C PRO A 16 -4.477 6.157 5.673 1.00 0.00 C ATOM 207 O PRO A 16 -4.840 5.083 6.111 1.00 0.00 O ATOM 208 CB PRO A 16 -6.773 7.011 5.123 1.00 0.00 C ATOM 209 CG PRO A 16 -6.764 7.377 3.636 1.00 0.00 C ATOM 210 CD PRO A 16 -5.630 8.386 3.409 1.00 0.00 C ATOM 0 HA PRO A 16 -5.427 7.709 6.720 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.976 5.948 5.256 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.559 7.554 5.648 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.612 6.488 3.024 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.722 7.806 3.342 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.962 8.069 2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.013 9.369 3.135 1.00 0.00 H new ATOM 218 N LEU A 17 -3.287 6.317 5.178 1.00 0.00 N ATOM 219 CA LEU A 17 -2.342 5.174 5.140 1.00 0.00 C ATOM 220 C LEU A 17 -3.072 3.921 4.652 1.00 0.00 C ATOM 221 O LEU A 17 -3.173 2.935 5.355 1.00 0.00 O ATOM 222 CB LEU A 17 -1.779 4.927 6.541 1.00 0.00 C ATOM 223 CG LEU A 17 -0.355 5.479 6.625 1.00 0.00 C ATOM 224 CD1 LEU A 17 -0.389 7.000 6.470 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.252 5.119 7.981 1.00 0.00 C ATOM 0 H LEU A 17 -2.927 7.192 4.797 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.524 5.404 4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.411 5.407 7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.780 3.860 6.762 1.00 0.00 H new ATOM 0 HG LEU A 17 0.251 5.045 5.829 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.625 7.395 6.530 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.822 7.258 5.504 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.994 7.433 7.266 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.267 5.512 8.041 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.353 5.553 8.777 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.276 4.035 8.093 1.00 0.00 H new ATOM 237 N THR A 18 -3.582 3.951 3.451 1.00 0.00 N ATOM 238 CA THR A 18 -4.305 2.761 2.919 1.00 0.00 C ATOM 239 C THR A 18 -3.309 1.821 2.237 1.00 0.00 C ATOM 240 O THR A 18 -3.678 0.979 1.444 1.00 0.00 O ATOM 241 CB THR A 18 -5.356 3.214 1.903 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.759 4.109 0.974 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.501 3.920 2.631 1.00 0.00 C ATOM 0 H THR A 18 -3.529 4.747 2.816 1.00 0.00 H new ATOM 0 HA THR A 18 -4.795 2.238 3.740 1.00 0.00 H new ATOM 0 HB THR A 18 -5.747 2.346 1.372 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.218 4.974 1.012 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.249 4.242 1.907 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.958 3.233 3.343 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.113 4.789 3.163 1.00 0.00 H new ATOM 251 N GLY A 19 -2.046 1.959 2.540 1.00 0.00 N ATOM 252 CA GLY A 19 -1.029 1.072 1.908 1.00 0.00 C ATOM 253 C GLY A 19 -0.382 0.192 2.979 1.00 0.00 C ATOM 254 O GLY A 19 0.056 0.670 4.006 1.00 0.00 O ATOM 0 H GLY A 19 -1.676 2.646 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.497 0.450 1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.269 1.672 1.407 1.00 0.00 H new ATOM 258 N THR A 20 -0.319 -1.090 2.748 1.00 0.00 N ATOM 259 CA THR A 20 0.300 -2.000 3.753 1.00 0.00 C ATOM 260 C THR A 20 1.236 -2.981 3.046 1.00 0.00 C ATOM 261 O THR A 20 1.036 -3.326 1.897 1.00 0.00 O ATOM 262 CB THR A 20 -0.799 -2.777 4.482 1.00 0.00 C ATOM 263 OG1 THR A 20 -1.950 -1.955 4.613 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.302 -3.188 5.869 1.00 0.00 C ATOM 0 H THR A 20 -0.670 -1.547 1.906 1.00 0.00 H new ATOM 0 HA THR A 20 0.869 -1.412 4.474 1.00 0.00 H new ATOM 0 HB THR A 20 -1.053 -3.670 3.911 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.655 -2.451 5.078 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.085 -3.741 6.387 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.581 -3.819 5.767 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.047 -2.297 6.443 1.00 0.00 H new ATOM 272 N VAL A 21 2.256 -3.434 3.721 1.00 0.00 N ATOM 273 CA VAL A 21 3.204 -4.393 3.087 1.00 0.00 C ATOM 274 C VAL A 21 3.137 -5.735 3.818 1.00 0.00 C ATOM 275 O VAL A 21 3.252 -5.801 5.026 1.00 0.00 O ATOM 276 CB VAL A 21 4.625 -3.836 3.171 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.581 -4.756 2.408 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.662 -2.438 2.550 1.00 0.00 C ATOM 0 H VAL A 21 2.474 -3.181 4.685 1.00 0.00 H new ATOM 0 HA VAL A 21 2.932 -4.536 2.041 1.00 0.00 H new ATOM 0 HB VAL A 21 4.931 -3.780 4.216 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.594 -4.358 2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.556 -5.753 2.848 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.275 -4.813 1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.675 -2.040 2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.356 -2.496 1.506 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.982 -1.781 3.092 1.00 0.00 H new ATOM 288 N ASP A 22 2.953 -6.806 3.096 1.00 0.00 N ATOM 289 CA ASP A 22 2.880 -8.142 3.750 1.00 0.00 C ATOM 290 C ASP A 22 4.136 -8.948 3.408 1.00 0.00 C ATOM 291 O ASP A 22 4.298 -9.421 2.302 1.00 0.00 O ATOM 292 CB ASP A 22 1.643 -8.889 3.249 1.00 0.00 C ATOM 293 CG ASP A 22 0.684 -9.132 4.416 1.00 0.00 C ATOM 294 OD1 ASP A 22 1.156 -9.201 5.539 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.504 -9.247 4.166 1.00 0.00 O ATOM 0 H ASP A 22 2.850 -6.813 2.081 1.00 0.00 H new ATOM 0 HA ASP A 22 2.814 -8.013 4.830 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.146 -8.310 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.936 -9.839 2.801 1.00 0.00 H new ATOM 300 N LEU A 23 5.026 -9.106 4.350 1.00 0.00 N ATOM 301 CA LEU A 23 6.270 -9.879 4.077 1.00 0.00 C ATOM 302 C LEU A 23 5.908 -11.206 3.407 1.00 0.00 C ATOM 303 O LEU A 23 5.264 -12.054 3.993 1.00 0.00 O ATOM 304 CB LEU A 23 6.998 -10.155 5.394 1.00 0.00 C ATOM 305 CG LEU A 23 7.986 -9.024 5.678 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.965 -8.892 4.511 1.00 0.00 C ATOM 307 CD2 LEU A 23 7.219 -7.710 5.849 1.00 0.00 C ATOM 0 H LEU A 23 4.945 -8.733 5.296 1.00 0.00 H new ATOM 0 HA LEU A 23 6.919 -9.303 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.279 -10.237 6.209 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.526 -11.107 5.337 1.00 0.00 H new ATOM 0 HG LEU A 23 8.539 -9.247 6.591 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.668 -8.085 4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.511 -9.827 4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.414 -8.670 3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.922 -6.902 6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.667 -7.490 4.936 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.522 -7.801 6.682 1.00 0.00 H new ATOM 319 N GLY A 24 6.316 -11.392 2.181 1.00 0.00 N ATOM 320 CA GLY A 24 5.995 -12.665 1.474 1.00 0.00 C ATOM 321 C GLY A 24 5.321 -12.351 0.137 1.00 0.00 C ATOM 322 O GLY A 24 5.927 -12.446 -0.912 1.00 0.00 O ATOM 0 H GLY A 24 6.857 -10.718 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.906 -13.241 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.338 -13.279 2.089 1.00 0.00 H new ATOM 326 N SER A 25 4.072 -11.977 0.165 1.00 0.00 N ATOM 327 CA SER A 25 3.361 -11.658 -1.106 1.00 0.00 C ATOM 328 C SER A 25 1.898 -11.329 -0.803 1.00 0.00 C ATOM 329 O SER A 25 1.302 -11.878 0.103 1.00 0.00 O ATOM 330 CB SER A 25 3.428 -12.864 -2.043 1.00 0.00 C ATOM 331 OG SER A 25 2.958 -14.017 -1.359 1.00 0.00 O ATOM 0 H SER A 25 3.513 -11.878 1.012 1.00 0.00 H new ATOM 0 HA SER A 25 3.835 -10.800 -1.583 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.823 -12.683 -2.932 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.452 -13.020 -2.381 1.00 0.00 H new ATOM 0 HG SER A 25 2.998 -14.792 -1.958 1.00 0.00 H new ATOM 337 N CYS A 26 1.314 -10.435 -1.554 1.00 0.00 N ATOM 338 CA CYS A 26 -0.110 -10.072 -1.308 1.00 0.00 C ATOM 339 C CYS A 26 -0.928 -11.344 -1.076 1.00 0.00 C ATOM 340 O CYS A 26 -0.508 -12.434 -1.412 1.00 0.00 O ATOM 341 CB CYS A 26 -0.664 -9.324 -2.523 1.00 0.00 C ATOM 342 SG CYS A 26 -2.031 -8.256 -2.003 1.00 0.00 S ATOM 0 H CYS A 26 1.761 -9.941 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.174 -9.433 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.122 -8.727 -2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.009 -10.034 -3.274 1.00 0.00 H new ATOM 347 N ASN A 27 -2.095 -11.215 -0.506 1.00 0.00 N ATOM 348 CA ASN A 27 -2.938 -12.417 -0.254 1.00 0.00 C ATOM 349 C ASN A 27 -4.400 -12.092 -0.569 1.00 0.00 C ATOM 350 O ASN A 27 -4.708 -11.061 -1.135 1.00 0.00 O ATOM 351 CB ASN A 27 -2.813 -12.830 1.214 1.00 0.00 C ATOM 352 CG ASN A 27 -1.463 -13.513 1.440 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.984 -14.234 0.587 1.00 0.00 O ATOM 354 ND2 ASN A 27 -0.825 -13.316 2.561 1.00 0.00 N ATOM 0 H ASN A 27 -2.501 -10.329 -0.204 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.602 -13.235 -0.892 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.902 -11.955 1.858 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.624 -13.507 1.483 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.076 -13.767 2.721 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.227 -12.711 3.277 1.00 0.00 H new ATOM 361 N ALA A 28 -5.302 -12.961 -0.207 1.00 0.00 N ATOM 362 CA ALA A 28 -6.743 -12.700 -0.485 1.00 0.00 C ATOM 363 C ALA A 28 -7.222 -11.524 0.367 1.00 0.00 C ATOM 364 O ALA A 28 -6.818 -11.361 1.501 1.00 0.00 O ATOM 365 CB ALA A 28 -7.562 -13.946 -0.143 1.00 0.00 C ATOM 0 H ALA A 28 -5.104 -13.841 0.269 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.872 -12.459 -1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.616 -13.756 -0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.221 -14.784 -0.751 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.434 -14.187 0.912 1.00 0.00 H new ATOM 371 N GLY A 29 -8.082 -10.702 -0.170 1.00 0.00 N ATOM 372 CA GLY A 29 -8.586 -9.536 0.611 1.00 0.00 C ATOM 373 C GLY A 29 -7.609 -8.368 0.474 1.00 0.00 C ATOM 374 O GLY A 29 -7.692 -7.390 1.190 1.00 0.00 O ATOM 0 H GLY A 29 -8.457 -10.787 -1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.572 -9.243 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.698 -9.809 1.660 1.00 0.00 H new ATOM 378 N TRP A 30 -6.682 -8.460 -0.442 1.00 0.00 N ATOM 379 CA TRP A 30 -5.701 -7.354 -0.623 1.00 0.00 C ATOM 380 C TRP A 30 -5.577 -7.022 -2.111 1.00 0.00 C ATOM 381 O TRP A 30 -5.176 -7.846 -2.909 1.00 0.00 O ATOM 382 CB TRP A 30 -4.337 -7.788 -0.081 1.00 0.00 C ATOM 383 CG TRP A 30 -4.403 -7.891 1.409 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.787 -8.991 2.095 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.083 -6.877 2.406 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.723 -8.718 3.450 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.295 -7.428 3.692 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.634 -5.547 2.319 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.069 -6.684 4.851 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.406 -4.796 3.484 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.623 -5.364 4.748 1.00 0.00 C ATOM 0 H TRP A 30 -6.563 -9.253 -1.072 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.043 -6.472 -0.081 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.052 -8.748 -0.510 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.572 -7.069 -0.373 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.094 -9.929 1.657 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.963 -9.388 4.181 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.463 -5.100 1.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.238 -7.126 5.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.062 -3.775 3.406 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.446 -4.782 5.640 1.00 0.00 H new ATOM 402 N GLU A 31 -5.918 -5.821 -2.491 1.00 0.00 N ATOM 403 CA GLU A 31 -5.819 -5.438 -3.928 1.00 0.00 C ATOM 404 C GLU A 31 -4.529 -4.649 -4.157 1.00 0.00 C ATOM 405 O GLU A 31 -4.381 -3.534 -3.697 1.00 0.00 O ATOM 406 CB GLU A 31 -7.022 -4.571 -4.308 1.00 0.00 C ATOM 407 CG GLU A 31 -8.290 -5.426 -4.301 1.00 0.00 C ATOM 408 CD GLU A 31 -8.839 -5.538 -5.724 1.00 0.00 C ATOM 409 OE1 GLU A 31 -8.058 -5.402 -6.651 1.00 0.00 O ATOM 410 OE2 GLU A 31 -10.031 -5.760 -5.863 1.00 0.00 O ATOM 0 H GLU A 31 -6.261 -5.089 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.809 -6.337 -4.545 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.124 -3.744 -3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.871 -4.134 -5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.070 -6.418 -3.906 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.038 -4.980 -3.645 1.00 0.00 H new ATOM 417 N LYS A 32 -3.593 -5.219 -4.865 1.00 0.00 N ATOM 418 CA LYS A 32 -2.313 -4.500 -5.124 1.00 0.00 C ATOM 419 C LYS A 32 -2.612 -3.055 -5.529 1.00 0.00 C ATOM 420 O LYS A 32 -3.330 -2.803 -6.477 1.00 0.00 O ATOM 421 CB LYS A 32 -1.553 -5.200 -6.254 1.00 0.00 C ATOM 422 CG LYS A 32 -0.080 -4.792 -6.209 1.00 0.00 C ATOM 423 CD LYS A 32 0.798 -6.023 -6.442 1.00 0.00 C ATOM 424 CE LYS A 32 1.969 -5.649 -7.353 1.00 0.00 C ATOM 425 NZ LYS A 32 2.208 -6.750 -8.329 1.00 0.00 N ATOM 0 H LYS A 32 -3.659 -6.151 -5.275 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.705 -4.505 -4.220 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.645 -6.281 -6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.986 -4.932 -7.218 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.123 -4.038 -6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.154 -4.342 -5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.170 -6.403 -5.491 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.211 -6.821 -6.896 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.751 -4.721 -7.881 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.866 -5.474 -6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.004 -6.497 -8.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.433 -7.626 -7.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.354 -6.896 -8.904 1.00 0.00 H new ATOM 439 N CYS A 33 -2.068 -2.105 -4.819 1.00 0.00 N ATOM 440 CA CYS A 33 -2.322 -0.678 -5.165 1.00 0.00 C ATOM 441 C CYS A 33 -1.092 -0.097 -5.862 1.00 0.00 C ATOM 442 O CYS A 33 -1.134 0.981 -6.422 1.00 0.00 O ATOM 443 CB CYS A 33 -2.606 0.113 -3.887 1.00 0.00 C ATOM 444 SG CYS A 33 -3.346 1.708 -4.317 1.00 0.00 S ATOM 0 H CYS A 33 -1.459 -2.255 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.182 -0.612 -5.831 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.279 -0.450 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.682 0.267 -3.329 1.00 0.00 H new ATOM 449 N ALA A 34 0.005 -0.802 -5.834 1.00 0.00 N ATOM 450 CA ALA A 34 1.238 -0.290 -6.495 1.00 0.00 C ATOM 451 C ALA A 34 1.902 -1.422 -7.282 1.00 0.00 C ATOM 452 O ALA A 34 2.094 -2.511 -6.779 1.00 0.00 O ATOM 453 CB ALA A 34 2.209 0.228 -5.432 1.00 0.00 C ATOM 0 H ALA A 34 0.101 -1.711 -5.382 1.00 0.00 H new ATOM 0 HA ALA A 34 0.976 0.521 -7.174 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.111 0.603 -5.915 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.737 1.034 -4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.471 -0.583 -4.753 1.00 0.00 H new ATOM 459 N SER A 35 2.256 -1.174 -8.513 1.00 0.00 N ATOM 460 CA SER A 35 2.907 -2.236 -9.330 1.00 0.00 C ATOM 461 C SER A 35 4.023 -2.893 -8.515 1.00 0.00 C ATOM 462 O SER A 35 4.397 -4.023 -8.755 1.00 0.00 O ATOM 463 CB SER A 35 3.499 -1.616 -10.596 1.00 0.00 C ATOM 464 OG SER A 35 3.997 -2.648 -11.436 1.00 0.00 O ATOM 0 H SER A 35 2.122 -0.281 -8.988 1.00 0.00 H new ATOM 0 HA SER A 35 2.167 -2.987 -9.606 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.739 -1.039 -11.122 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.301 -0.925 -10.336 1.00 0.00 H new ATOM 0 HG SER A 35 4.376 -2.254 -12.249 1.00 0.00 H new ATOM 470 N TYR A 36 4.556 -2.192 -7.551 1.00 0.00 N ATOM 471 CA TYR A 36 5.647 -2.775 -6.721 1.00 0.00 C ATOM 472 C TYR A 36 5.686 -2.069 -5.362 1.00 0.00 C ATOM 473 O TYR A 36 4.667 -1.681 -4.827 1.00 0.00 O ATOM 474 CB TYR A 36 6.987 -2.590 -7.437 1.00 0.00 C ATOM 475 CG TYR A 36 7.930 -3.698 -7.037 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.503 -5.031 -7.080 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.232 -3.394 -6.622 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.378 -6.059 -6.709 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.107 -4.422 -6.251 1.00 0.00 C ATOM 480 CZ TYR A 36 9.680 -5.755 -6.294 1.00 0.00 C ATOM 481 OH TYR A 36 10.542 -6.768 -5.929 1.00 0.00 O ATOM 0 H TYR A 36 4.283 -1.241 -7.303 1.00 0.00 H new ATOM 0 HA TYR A 36 5.463 -3.839 -6.570 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.838 -2.597 -8.517 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.417 -1.622 -7.181 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.498 -5.266 -7.399 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.562 -2.366 -6.588 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.048 -7.087 -6.743 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.112 -4.187 -5.932 1.00 0.00 H new ATOM 0 HH TYR A 36 11.406 -6.385 -5.669 1.00 0.00 H new ATOM 491 N TYR A 37 6.851 -1.899 -4.799 1.00 0.00 N ATOM 492 CA TYR A 37 6.947 -1.218 -3.478 1.00 0.00 C ATOM 493 C TYR A 37 8.409 -1.185 -3.029 1.00 0.00 C ATOM 494 O TYR A 37 9.147 -0.277 -3.352 1.00 0.00 O ATOM 495 CB TYR A 37 6.114 -1.986 -2.449 1.00 0.00 C ATOM 496 CG TYR A 37 6.380 -1.434 -1.070 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.044 -0.109 -0.768 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.964 -2.249 -0.093 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.292 0.401 0.511 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.212 -1.739 1.187 1.00 0.00 C ATOM 501 CZ TYR A 37 6.875 -0.414 1.490 1.00 0.00 C ATOM 502 OH TYR A 37 7.120 0.089 2.751 1.00 0.00 O ATOM 0 H TYR A 37 7.740 -2.202 -5.197 1.00 0.00 H new ATOM 0 HA TYR A 37 6.570 -0.199 -3.564 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.054 -1.901 -2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.364 -3.046 -2.482 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.593 0.519 -1.522 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.223 -3.271 -0.327 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.034 1.424 0.744 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.663 -2.367 1.941 1.00 0.00 H new ATOM 0 HH TYR A 37 6.271 0.330 3.178 1.00 0.00 H new ATOM 512 N THR A 38 8.835 -2.174 -2.292 1.00 0.00 N ATOM 513 CA THR A 38 10.250 -2.202 -1.830 1.00 0.00 C ATOM 514 C THR A 38 11.017 -3.262 -2.622 1.00 0.00 C ATOM 515 O THR A 38 10.462 -3.942 -3.463 1.00 0.00 O ATOM 516 CB THR A 38 10.294 -2.544 -0.339 1.00 0.00 C ATOM 517 OG1 THR A 38 11.645 -2.571 0.100 1.00 0.00 O ATOM 518 CG2 THR A 38 9.655 -3.914 -0.107 1.00 0.00 C ATOM 0 H THR A 38 8.264 -2.963 -1.990 1.00 0.00 H new ATOM 0 HA THR A 38 10.707 -1.225 -1.989 1.00 0.00 H new ATOM 0 HB THR A 38 9.743 -1.789 0.222 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.674 -2.788 1.055 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.688 -4.155 0.955 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.618 -3.894 -0.443 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.203 -4.671 -0.668 1.00 0.00 H new ATOM 526 N ILE A 39 12.287 -3.407 -2.366 1.00 0.00 N ATOM 527 CA ILE A 39 13.083 -4.421 -3.111 1.00 0.00 C ATOM 528 C ILE A 39 12.770 -5.818 -2.571 1.00 0.00 C ATOM 529 O ILE A 39 13.171 -6.816 -3.138 1.00 0.00 O ATOM 530 CB ILE A 39 14.575 -4.129 -2.935 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.949 -2.886 -3.745 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.390 -5.324 -3.431 1.00 0.00 C ATOM 533 CD1 ILE A 39 16.390 -2.483 -3.427 1.00 0.00 C ATOM 0 H ILE A 39 12.808 -2.868 -1.674 1.00 0.00 H new ATOM 0 HA ILE A 39 12.825 -4.376 -4.169 1.00 0.00 H new ATOM 0 HB ILE A 39 14.790 -3.955 -1.881 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.844 -3.088 -4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.270 -2.067 -3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.453 -5.117 -3.306 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.123 -6.210 -2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.176 -5.498 -4.486 1.00 0.00 H new ATOM 0 HD11 ILE A 39 16.656 -1.597 -4.004 1.00 0.00 H new ATOM 0 HD12 ILE A 39 16.480 -2.263 -2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 39 17.062 -3.301 -3.687 1.00 0.00 H new ATOM 545 N ILE A 40 12.059 -5.902 -1.481 1.00 0.00 N ATOM 546 CA ILE A 40 11.730 -7.239 -0.912 1.00 0.00 C ATOM 547 C ILE A 40 10.271 -7.245 -0.432 1.00 0.00 C ATOM 548 O ILE A 40 9.936 -7.849 0.567 1.00 0.00 O ATOM 549 CB ILE A 40 12.694 -7.544 0.249 1.00 0.00 C ATOM 550 CG1 ILE A 40 12.913 -9.058 0.355 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.134 -7.014 1.574 1.00 0.00 C ATOM 552 CD1 ILE A 40 11.572 -9.788 0.261 1.00 0.00 C ATOM 0 H ILE A 40 11.692 -5.105 -0.961 1.00 0.00 H new ATOM 0 HA ILE A 40 11.844 -8.011 -1.673 1.00 0.00 H new ATOM 0 HB ILE A 40 13.644 -7.048 0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 40 13.576 -9.395 -0.442 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.402 -9.298 1.299 1.00 0.00 H new ATOM 0 HG21 ILE A 40 12.831 -7.241 2.380 1.00 0.00 H new ATOM 0 HG22 ILE A 40 11.997 -5.935 1.505 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.175 -7.489 1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 40 11.737 -10.863 0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 40 10.923 -9.462 1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.100 -9.560 -0.695 1.00 0.00 H new ATOM 564 N ALA A 41 9.400 -6.578 -1.139 1.00 0.00 N ATOM 565 CA ALA A 41 7.970 -6.554 -0.717 1.00 0.00 C ATOM 566 C ALA A 41 7.150 -5.727 -1.710 1.00 0.00 C ATOM 567 O ALA A 41 7.679 -4.931 -2.461 1.00 0.00 O ATOM 568 CB ALA A 41 7.861 -5.931 0.675 1.00 0.00 C ATOM 0 H ALA A 41 9.614 -6.051 -1.986 1.00 0.00 H new ATOM 0 HA ALA A 41 7.585 -7.573 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.816 -5.913 0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.440 -6.522 1.385 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.250 -4.913 0.649 1.00 0.00 H new ATOM 574 N ASP A 42 5.857 -5.909 -1.715 1.00 0.00 N ATOM 575 CA ASP A 42 4.994 -5.136 -2.652 1.00 0.00 C ATOM 576 C ASP A 42 4.037 -4.255 -1.845 1.00 0.00 C ATOM 577 O ASP A 42 3.963 -4.349 -0.636 1.00 0.00 O ATOM 578 CB ASP A 42 4.187 -6.104 -3.520 1.00 0.00 C ATOM 579 CG ASP A 42 5.075 -6.648 -4.640 1.00 0.00 C ATOM 580 OD1 ASP A 42 5.753 -5.853 -5.269 1.00 0.00 O ATOM 581 OD2 ASP A 42 5.062 -7.850 -4.849 1.00 0.00 O ATOM 0 H ASP A 42 5.360 -6.562 -1.109 1.00 0.00 H new ATOM 0 HA ASP A 42 5.617 -4.511 -3.292 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.808 -6.925 -2.911 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.321 -5.594 -3.943 1.00 0.00 H new ATOM 586 N CYS A 43 3.301 -3.400 -2.503 1.00 0.00 N ATOM 587 CA CYS A 43 2.350 -2.518 -1.768 1.00 0.00 C ATOM 588 C CYS A 43 0.915 -2.950 -2.074 1.00 0.00 C ATOM 589 O CYS A 43 0.418 -2.757 -3.165 1.00 0.00 O ATOM 590 CB CYS A 43 2.554 -1.068 -2.210 1.00 0.00 C ATOM 591 SG CYS A 43 1.651 0.037 -1.092 1.00 0.00 S ATOM 0 H CYS A 43 3.317 -3.275 -3.515 1.00 0.00 H new ATOM 0 HA CYS A 43 2.532 -2.599 -0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.616 -0.821 -2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.202 -0.935 -3.233 1.00 0.00 H new ATOM 596 N CYS A 44 0.246 -3.535 -1.117 1.00 0.00 N ATOM 597 CA CYS A 44 -1.157 -3.979 -1.355 1.00 0.00 C ATOM 598 C CYS A 44 -2.103 -3.193 -0.445 1.00 0.00 C ATOM 599 O CYS A 44 -1.725 -2.739 0.616 1.00 0.00 O ATOM 600 CB CYS A 44 -1.277 -5.473 -1.044 1.00 0.00 C ATOM 601 SG CYS A 44 -1.479 -6.397 -2.589 1.00 0.00 S ATOM 0 H CYS A 44 0.610 -3.724 -0.183 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.423 -3.800 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.388 -5.818 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.128 -5.651 -0.387 1.00 0.00 H new ATOM 606 N ARG A 45 -3.332 -3.029 -0.852 1.00 0.00 N ATOM 607 CA ARG A 45 -4.302 -2.274 -0.009 1.00 0.00 C ATOM 608 C ARG A 45 -5.405 -3.219 0.469 1.00 0.00 C ATOM 609 O ARG A 45 -6.194 -3.714 -0.312 1.00 0.00 O ATOM 610 CB ARG A 45 -4.920 -1.143 -0.834 1.00 0.00 C ATOM 611 CG ARG A 45 -5.878 -0.335 0.044 1.00 0.00 C ATOM 612 CD ARG A 45 -7.169 -0.060 -0.728 1.00 0.00 C ATOM 613 NE ARG A 45 -7.194 1.367 -1.159 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.336 1.978 -1.326 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.137 2.152 -0.312 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.674 2.414 -2.509 1.00 0.00 N ATOM 0 H ARG A 45 -3.706 -3.385 -1.732 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.785 -1.854 0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.136 -0.495 -1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.454 -1.554 -1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.099 -0.884 0.960 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.412 0.605 0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.233 -0.715 -1.597 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.034 -0.277 -0.101 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.320 1.866 -1.323 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.872 1.811 0.612 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.029 2.629 -0.443 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.046 2.277 -3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.566 2.891 -2.641 1.00 0.00 H new ATOM 630 N LYS A 46 -5.468 -3.474 1.747 1.00 0.00 N ATOM 631 CA LYS A 46 -6.521 -4.387 2.274 1.00 0.00 C ATOM 632 C LYS A 46 -7.866 -4.037 1.634 1.00 0.00 C ATOM 633 O LYS A 46 -8.566 -3.151 2.082 1.00 0.00 O ATOM 634 CB LYS A 46 -6.622 -4.228 3.792 1.00 0.00 C ATOM 635 CG LYS A 46 -7.488 -5.351 4.367 1.00 0.00 C ATOM 636 CD LYS A 46 -8.253 -4.833 5.586 1.00 0.00 C ATOM 637 CE LYS A 46 -7.466 -5.156 6.857 1.00 0.00 C ATOM 638 NZ LYS A 46 -8.183 -6.209 7.632 1.00 0.00 N ATOM 0 H LYS A 46 -4.836 -3.090 2.449 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.261 -5.418 2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.628 -4.256 4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.054 -3.258 4.039 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.187 -5.709 3.611 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.863 -6.198 4.650 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.405 -3.757 5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.241 -5.292 5.631 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.464 -5.498 6.600 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.350 -4.258 7.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.648 -6.429 8.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.131 -5.866 7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.271 -7.068 7.052 1.00 0.00 H new ATOM 652 N LYS A 47 -8.234 -4.728 0.590 1.00 0.00 N ATOM 653 CA LYS A 47 -9.535 -4.434 -0.078 1.00 0.00 C ATOM 654 C LYS A 47 -9.499 -3.020 -0.663 1.00 0.00 C ATOM 655 O LYS A 47 -8.586 -2.259 -0.417 1.00 0.00 O ATOM 656 CB LYS A 47 -10.667 -4.535 0.946 1.00 0.00 C ATOM 657 CG LYS A 47 -10.613 -5.899 1.636 1.00 0.00 C ATOM 658 CD LYS A 47 -11.814 -6.741 1.197 1.00 0.00 C ATOM 659 CE LYS A 47 -12.081 -7.830 2.237 1.00 0.00 C ATOM 660 NZ LYS A 47 -12.264 -7.205 3.576 1.00 0.00 N ATOM 0 H LYS A 47 -7.691 -5.483 0.171 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.705 -5.154 -0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.575 -3.739 1.684 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.630 -4.403 0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.685 -6.410 1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.621 -5.771 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.694 -6.108 1.084 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.619 -7.192 0.224 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -12.971 -8.398 1.964 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -11.249 -8.534 2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -12.973 -7.742 4.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.359 -7.213 4.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -12.588 -6.224 3.460 1.00 0.00 H new ATOM 674 N LYS A 48 -10.489 -2.665 -1.436 1.00 0.00 N ATOM 675 CA LYS A 48 -10.512 -1.300 -2.036 1.00 0.00 C ATOM 676 C LYS A 48 -11.603 -0.466 -1.364 1.00 0.00 C ATOM 677 O LYS A 48 -12.450 -0.991 -0.668 1.00 0.00 O ATOM 678 CB LYS A 48 -10.802 -1.407 -3.534 1.00 0.00 C ATOM 679 CG LYS A 48 -10.132 -0.244 -4.269 1.00 0.00 C ATOM 680 CD LYS A 48 -9.234 -0.791 -5.380 1.00 0.00 C ATOM 681 CE LYS A 48 -10.099 -1.450 -6.457 1.00 0.00 C ATOM 682 NZ LYS A 48 -9.358 -1.463 -7.749 1.00 0.00 N ATOM 0 H LYS A 48 -11.282 -3.260 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.545 -0.821 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.431 -2.357 -3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -11.878 -1.390 -3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.889 0.417 -4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -9.543 0.350 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.644 0.015 -5.815 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.530 -1.515 -4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -10.354 -2.468 -6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.037 -0.906 -6.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -9.945 -1.911 -8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.136 -0.487 -8.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.475 -2.000 -7.637 1.00 0.00 H new HETATM 696 N NH2 A 49 -11.620 0.826 -1.542 1.00 0.00 N TER 699 NH2 A 49