USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 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+ 152:sc= -0.0399 (180deg=-0.313) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -22:sc= -0.0251 USER MOD Single : A 20 THR OG1 : rot 179:sc= 0.00186 USER MOD Single : A 25 SER OG : rot 180:sc= -0.474 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-0.65) 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 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.178 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 144:sc= -0.386 (180deg=-1.74!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.079 -3.387 6.821 1.00 0.00 N ATOM 2 CA ALA A 1 4.829 -2.110 6.661 1.00 0.00 C ATOM 3 C ALA A 1 3.984 -1.119 5.858 1.00 0.00 C ATOM 4 O ALA A 1 4.047 -1.075 4.646 1.00 0.00 O ATOM 5 CB ALA A 1 6.141 -2.378 5.919 1.00 0.00 C ATOM 0 H1 ALA A 1 4.751 -4.175 6.917 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.483 -3.335 7.671 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.479 -3.544 5.986 1.00 0.00 H new ATOM 0 HA ALA A 1 5.046 -1.691 7.644 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.690 -1.444 5.802 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.744 -3.084 6.490 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.924 -2.797 4.936 1.00 0.00 H new ATOM 13 N ALA A 2 3.193 -0.323 6.524 1.00 0.00 N ATOM 14 CA ALA A 2 2.345 0.662 5.798 1.00 0.00 C ATOM 15 C ALA A 2 3.203 1.420 4.781 1.00 0.00 C ATOM 16 O ALA A 2 4.320 1.806 5.063 1.00 0.00 O ATOM 17 CB ALA A 2 1.743 1.652 6.796 1.00 0.00 C ATOM 0 H ALA A 2 3.098 -0.313 7.540 1.00 0.00 H new ATOM 0 HA ALA A 2 1.542 0.138 5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.122 2.373 6.264 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.133 1.113 7.520 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.544 2.177 7.316 1.00 0.00 H new ATOM 23 N CYS A 3 2.690 1.637 3.602 1.00 0.00 N ATOM 24 CA CYS A 3 3.477 2.369 2.570 1.00 0.00 C ATOM 25 C CYS A 3 2.544 3.279 1.768 1.00 0.00 C ATOM 26 O CYS A 3 2.915 3.816 0.744 1.00 0.00 O ATOM 27 CB CYS A 3 4.147 1.366 1.630 1.00 0.00 C ATOM 28 SG CYS A 3 2.887 0.551 0.612 1.00 0.00 S ATOM 0 H CYS A 3 1.760 1.339 3.308 1.00 0.00 H new ATOM 0 HA CYS A 3 4.242 2.973 3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.870 1.876 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.699 0.624 2.207 1.00 0.00 H new ATOM 33 N LYS A 4 1.335 3.456 2.227 1.00 0.00 N ATOM 34 CA LYS A 4 0.380 4.332 1.493 1.00 0.00 C ATOM 35 C LYS A 4 0.034 3.696 0.145 1.00 0.00 C ATOM 36 O LYS A 4 0.724 2.817 -0.333 1.00 0.00 O ATOM 37 CB LYS A 4 1.019 5.703 1.260 1.00 0.00 C ATOM 38 CG LYS A 4 0.070 6.799 1.749 1.00 0.00 C ATOM 39 CD LYS A 4 0.881 8.026 2.172 1.00 0.00 C ATOM 40 CE LYS A 4 0.755 9.114 1.105 1.00 0.00 C ATOM 41 NZ LYS A 4 1.601 10.281 1.484 1.00 0.00 N ATOM 0 H LYS A 4 0.968 3.031 3.079 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.529 4.450 2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.970 5.768 1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.234 5.840 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.630 7.068 0.958 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.522 6.434 2.588 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.522 8.399 3.131 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.928 7.754 2.307 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.066 8.725 0.135 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.286 9.422 1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.516 11.022 0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.284 10.656 2.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.594 9.981 1.557 1.00 0.00 H new ATOM 55 N CYS A 5 -1.029 4.133 -0.472 1.00 0.00 N ATOM 56 CA CYS A 5 -1.419 3.555 -1.789 1.00 0.00 C ATOM 57 C CYS A 5 -0.598 4.215 -2.898 1.00 0.00 C ATOM 58 O CYS A 5 -0.300 5.392 -2.847 1.00 0.00 O ATOM 59 CB CYS A 5 -2.907 3.808 -2.037 1.00 0.00 C ATOM 60 SG CYS A 5 -3.783 2.223 -2.130 1.00 0.00 S ATOM 0 H CYS A 5 -1.645 4.866 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.229 2.482 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.322 4.418 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.042 4.365 -2.964 1.00 0.00 H new ATOM 65 N ASP A 6 -0.231 3.467 -3.903 1.00 0.00 N ATOM 66 CA ASP A 6 0.570 4.054 -5.014 1.00 0.00 C ATOM 67 C ASP A 6 -0.027 5.405 -5.413 1.00 0.00 C ATOM 68 O ASP A 6 0.668 6.293 -5.864 1.00 0.00 O ATOM 69 CB ASP A 6 0.543 3.109 -6.217 1.00 0.00 C ATOM 70 CG ASP A 6 1.789 3.336 -7.074 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.654 4.079 -6.641 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.858 2.762 -8.148 1.00 0.00 O ATOM 0 H ASP A 6 -0.451 2.476 -4.002 1.00 0.00 H new ATOM 0 HA ASP A 6 1.600 4.194 -4.686 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.506 2.074 -5.878 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.355 3.283 -6.809 1.00 0.00 H new ATOM 77 N ASP A 7 -1.312 5.568 -5.251 1.00 0.00 N ATOM 78 CA ASP A 7 -1.951 6.861 -5.622 1.00 0.00 C ATOM 79 C ASP A 7 -3.233 7.049 -4.807 1.00 0.00 C ATOM 80 O ASP A 7 -4.328 6.897 -5.311 1.00 0.00 O ATOM 81 CB ASP A 7 -2.293 6.853 -7.113 1.00 0.00 C ATOM 82 CG ASP A 7 -1.671 8.078 -7.786 1.00 0.00 C ATOM 83 OD1 ASP A 7 -2.148 9.173 -7.538 1.00 0.00 O ATOM 84 OD2 ASP A 7 -0.727 7.901 -8.539 1.00 0.00 O ATOM 0 H ASP A 7 -1.946 4.861 -4.878 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.262 7.679 -5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.919 5.941 -7.578 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.374 6.860 -7.249 1.00 0.00 H new ATOM 89 N GLU A 8 -3.105 7.376 -3.550 1.00 0.00 N ATOM 90 CA GLU A 8 -4.316 7.572 -2.704 1.00 0.00 C ATOM 91 C GLU A 8 -5.123 8.758 -3.236 1.00 0.00 C ATOM 92 O GLU A 8 -6.337 8.765 -3.190 1.00 0.00 O ATOM 93 CB GLU A 8 -3.891 7.853 -1.261 1.00 0.00 C ATOM 94 CG GLU A 8 -3.947 6.556 -0.450 1.00 0.00 C ATOM 95 CD GLU A 8 -4.569 6.837 0.919 1.00 0.00 C ATOM 96 OE1 GLU A 8 -5.723 7.228 0.955 1.00 0.00 O ATOM 97 OE2 GLU A 8 -3.879 6.656 1.909 1.00 0.00 O ATOM 0 H GLU A 8 -2.215 7.516 -3.073 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.929 6.671 -2.734 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.881 8.263 -1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.548 8.601 -0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.534 5.807 -0.981 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.944 6.147 -0.329 1.00 0.00 H new ATOM 104 N GLY A 9 -4.458 9.761 -3.741 1.00 0.00 N ATOM 105 CA GLY A 9 -5.187 10.945 -4.276 1.00 0.00 C ATOM 106 C GLY A 9 -4.628 12.222 -3.640 1.00 0.00 C ATOM 107 O GLY A 9 -3.474 12.271 -3.265 1.00 0.00 O ATOM 0 H GLY A 9 -3.441 9.811 -3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.082 10.990 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.252 10.856 -4.062 1.00 0.00 H new ATOM 111 N PRO A 10 -5.470 13.218 -3.541 1.00 0.00 N ATOM 112 CA PRO A 10 -5.092 14.530 -2.950 1.00 0.00 C ATOM 113 C PRO A 10 -5.132 14.464 -1.420 1.00 0.00 C ATOM 114 O PRO A 10 -5.941 15.110 -0.782 1.00 0.00 O ATOM 115 CB PRO A 10 -6.179 15.453 -3.491 1.00 0.00 C ATOM 116 CG PRO A 10 -7.389 14.578 -3.831 1.00 0.00 C ATOM 117 CD PRO A 10 -6.885 13.138 -4.008 1.00 0.00 C ATOM 0 HA PRO A 10 -4.082 14.855 -3.201 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.446 16.208 -2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.828 15.984 -4.376 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.133 14.628 -3.036 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.872 14.930 -4.743 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.466 12.431 -3.416 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.950 12.812 -5.046 1.00 0.00 H new ATOM 125 N ASP A 11 -4.266 13.689 -0.827 1.00 0.00 N ATOM 126 CA ASP A 11 -4.255 13.583 0.659 1.00 0.00 C ATOM 127 C ASP A 11 -2.815 13.679 1.168 1.00 0.00 C ATOM 128 O ASP A 11 -2.444 13.042 2.133 1.00 0.00 O ATOM 129 CB ASP A 11 -4.855 12.238 1.078 1.00 0.00 C ATOM 130 CG ASP A 11 -6.135 11.980 0.280 1.00 0.00 C ATOM 131 OD1 ASP A 11 -7.132 12.617 0.575 1.00 0.00 O ATOM 132 OD2 ASP A 11 -6.095 11.148 -0.612 1.00 0.00 O ATOM 0 H ASP A 11 -3.565 13.125 -1.308 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.845 14.394 1.085 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.137 11.437 0.903 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.074 12.242 2.146 1.00 0.00 H new ATOM 137 N ILE A 12 -2.001 14.471 0.525 1.00 0.00 N ATOM 138 CA ILE A 12 -0.587 14.607 0.972 1.00 0.00 C ATOM 139 C ILE A 12 -0.544 15.337 2.316 1.00 0.00 C ATOM 140 O ILE A 12 0.475 15.386 2.975 1.00 0.00 O ATOM 141 CB ILE A 12 0.202 15.405 -0.067 1.00 0.00 C ATOM 142 CG1 ILE A 12 1.667 15.499 0.368 1.00 0.00 C ATOM 143 CG2 ILE A 12 -0.384 16.813 -0.183 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.571 15.041 -0.779 1.00 0.00 C ATOM 0 H ILE A 12 -2.255 15.029 -0.290 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.145 13.617 1.082 1.00 0.00 H new ATOM 0 HB ILE A 12 0.139 14.904 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.909 16.524 0.649 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.836 14.879 1.248 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.179 17.381 -0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.428 16.749 -0.491 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.321 17.314 0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.614 15.108 -0.469 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.335 14.009 -1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.409 15.680 -1.647 1.00 0.00 H new ATOM 156 N ARG A 13 -1.645 15.903 2.729 1.00 0.00 N ATOM 157 CA ARG A 13 -1.667 16.628 4.031 1.00 0.00 C ATOM 158 C ARG A 13 -1.960 15.639 5.161 1.00 0.00 C ATOM 159 O ARG A 13 -1.317 15.651 6.192 1.00 0.00 O ATOM 160 CB ARG A 13 -2.755 17.703 3.998 1.00 0.00 C ATOM 161 CG ARG A 13 -2.232 18.979 4.661 1.00 0.00 C ATOM 162 CD ARG A 13 -3.283 20.084 4.543 1.00 0.00 C ATOM 163 NE ARG A 13 -2.917 20.999 3.425 1.00 0.00 N ATOM 164 CZ ARG A 13 -3.257 22.259 3.476 1.00 0.00 C ATOM 165 NH1 ARG A 13 -4.518 22.593 3.507 1.00 0.00 N ATOM 166 NH2 ARG A 13 -2.335 23.182 3.492 1.00 0.00 N ATOM 0 H ARG A 13 -2.530 15.895 2.221 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.698 17.097 4.202 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.047 17.909 2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.646 17.350 4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.005 18.789 5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.303 19.294 4.186 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.266 19.648 4.364 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.347 20.641 5.478 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.401 20.642 2.621 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.238 21.870 3.491 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.784 23.577 3.547 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.350 22.919 3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.599 24.166 3.532 1.00 0.00 H new ATOM 180 N THR A 14 -2.926 14.781 4.975 1.00 0.00 N ATOM 181 CA THR A 14 -3.259 13.792 6.038 1.00 0.00 C ATOM 182 C THR A 14 -3.807 12.516 5.395 1.00 0.00 C ATOM 183 O THR A 14 -5.001 12.293 5.356 1.00 0.00 O ATOM 184 CB THR A 14 -4.314 14.386 6.975 1.00 0.00 C ATOM 185 OG1 THR A 14 -4.701 13.408 7.930 1.00 0.00 O ATOM 186 CG2 THR A 14 -5.534 14.820 6.163 1.00 0.00 C ATOM 0 H THR A 14 -3.499 14.723 4.133 1.00 0.00 H new ATOM 0 HA THR A 14 -2.360 13.554 6.607 1.00 0.00 H new ATOM 0 HB THR A 14 -3.897 15.252 7.490 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.375 13.787 8.532 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.284 15.243 6.831 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.236 15.571 5.431 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.953 13.957 5.647 1.00 0.00 H new ATOM 194 N ALA A 15 -2.944 11.677 4.890 1.00 0.00 N ATOM 195 CA ALA A 15 -3.417 10.417 4.251 1.00 0.00 C ATOM 196 C ALA A 15 -3.699 9.370 5.332 1.00 0.00 C ATOM 197 O ALA A 15 -3.054 9.353 6.361 1.00 0.00 O ATOM 198 CB ALA A 15 -2.339 9.891 3.301 1.00 0.00 C ATOM 0 H ALA A 15 -1.933 11.810 4.892 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.331 10.615 3.690 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.685 8.969 2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.138 10.636 2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.425 9.693 3.861 1.00 0.00 H new ATOM 204 N PRO A 16 -4.662 8.525 5.063 1.00 0.00 N ATOM 205 CA PRO A 16 -5.069 7.444 6.002 1.00 0.00 C ATOM 206 C PRO A 16 -4.151 6.231 5.876 1.00 0.00 C ATOM 207 O PRO A 16 -4.471 5.149 6.328 1.00 0.00 O ATOM 208 CB PRO A 16 -6.476 7.113 5.521 1.00 0.00 C ATOM 209 CG PRO A 16 -6.567 7.543 4.054 1.00 0.00 C ATOM 210 CD PRO A 16 -5.447 8.561 3.795 1.00 0.00 C ATOM 0 HA PRO A 16 -5.019 7.735 7.051 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.676 6.046 5.622 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.221 7.635 6.122 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.460 6.681 3.396 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.541 7.985 3.845 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.838 8.281 2.935 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.844 9.556 3.594 1.00 0.00 H new ATOM 218 N LEU A 17 -3.015 6.400 5.269 1.00 0.00 N ATOM 219 CA LEU A 17 -2.080 5.258 5.114 1.00 0.00 C ATOM 220 C LEU A 17 -2.859 4.012 4.686 1.00 0.00 C ATOM 221 O LEU A 17 -2.946 3.043 5.412 1.00 0.00 O ATOM 222 CB LEU A 17 -1.376 4.989 6.446 1.00 0.00 C ATOM 223 CG LEU A 17 -0.050 5.752 6.486 1.00 0.00 C ATOM 224 CD1 LEU A 17 -0.328 7.256 6.525 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.732 5.347 7.738 1.00 0.00 C ATOM 0 H LEU A 17 -2.692 7.283 4.872 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.337 5.499 4.354 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.012 5.300 7.275 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.197 3.921 6.565 1.00 0.00 H new ATOM 0 HG LEU A 17 0.534 5.513 5.597 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.616 7.800 6.554 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.887 7.546 5.635 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.911 7.495 7.414 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.677 5.890 7.768 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.147 5.587 8.626 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.930 4.275 7.713 1.00 0.00 H new ATOM 237 N THR A 18 -3.426 4.031 3.511 1.00 0.00 N ATOM 238 CA THR A 18 -4.199 2.849 3.038 1.00 0.00 C ATOM 239 C THR A 18 -3.246 1.829 2.414 1.00 0.00 C ATOM 240 O THR A 18 -3.664 0.875 1.788 1.00 0.00 O ATOM 241 CB THR A 18 -5.226 3.295 1.994 1.00 0.00 C ATOM 242 OG1 THR A 18 -5.994 2.174 1.579 1.00 0.00 O ATOM 243 CG2 THR A 18 -4.502 3.894 0.787 1.00 0.00 C ATOM 0 H THR A 18 -3.387 4.814 2.858 1.00 0.00 H new ATOM 0 HA THR A 18 -4.714 2.392 3.883 1.00 0.00 H new ATOM 0 HB THR A 18 -5.885 4.046 2.430 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.498 1.350 1.767 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.234 4.211 0.044 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.913 4.754 1.106 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.843 3.144 0.349 1.00 0.00 H new ATOM 251 N GLY A 19 -1.965 2.021 2.578 1.00 0.00 N ATOM 252 CA GLY A 19 -0.987 1.061 1.993 1.00 0.00 C ATOM 253 C GLY A 19 -0.512 0.091 3.077 1.00 0.00 C ATOM 254 O GLY A 19 -0.213 0.483 4.187 1.00 0.00 O ATOM 0 H GLY A 19 -1.554 2.801 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.448 0.510 1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.137 1.601 1.575 1.00 0.00 H new ATOM 258 N THR A 20 -0.440 -1.173 2.764 1.00 0.00 N ATOM 259 CA THR A 20 0.015 -2.167 3.775 1.00 0.00 C ATOM 260 C THR A 20 1.000 -3.141 3.125 1.00 0.00 C ATOM 261 O THR A 20 0.688 -3.795 2.150 1.00 0.00 O ATOM 262 CB THR A 20 -1.191 -2.942 4.310 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.038 -2.058 5.031 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.712 -4.063 5.234 1.00 0.00 C ATOM 0 H THR A 20 -0.677 -1.561 1.851 1.00 0.00 H new ATOM 0 HA THR A 20 0.506 -1.648 4.598 1.00 0.00 H new ATOM 0 HB THR A 20 -1.744 -3.375 3.476 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.820 -2.549 5.359 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.572 -4.614 5.614 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.064 -4.741 4.678 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.158 -3.634 6.069 1.00 0.00 H new ATOM 272 N VAL A 21 2.188 -3.242 3.656 1.00 0.00 N ATOM 273 CA VAL A 21 3.190 -4.173 3.066 1.00 0.00 C ATOM 274 C VAL A 21 3.110 -5.525 3.777 1.00 0.00 C ATOM 275 O VAL A 21 3.210 -5.609 4.985 1.00 0.00 O ATOM 276 CB VAL A 21 4.593 -3.588 3.239 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.636 -4.644 2.872 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.754 -2.374 2.321 1.00 0.00 C ATOM 0 H VAL A 21 2.507 -2.720 4.472 1.00 0.00 H new ATOM 0 HA VAL A 21 2.981 -4.308 2.005 1.00 0.00 H new ATOM 0 HB VAL A 21 4.734 -3.283 4.276 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.635 -4.227 2.995 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.522 -5.510 3.524 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.496 -4.949 1.835 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.753 -1.956 2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.613 -2.680 1.285 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.011 -1.620 2.581 1.00 0.00 H new ATOM 288 N ASP A 22 2.932 -6.585 3.037 1.00 0.00 N ATOM 289 CA ASP A 22 2.845 -7.931 3.670 1.00 0.00 C ATOM 290 C ASP A 22 4.136 -8.708 3.394 1.00 0.00 C ATOM 291 O ASP A 22 4.403 -9.109 2.280 1.00 0.00 O ATOM 292 CB ASP A 22 1.655 -8.695 3.085 1.00 0.00 C ATOM 293 CG ASP A 22 0.355 -7.989 3.473 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.203 -6.832 3.118 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.467 -8.617 4.120 1.00 0.00 O ATOM 0 H ASP A 22 2.843 -6.577 2.021 1.00 0.00 H new ATOM 0 HA ASP A 22 2.710 -7.819 4.746 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.742 -8.749 2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.649 -9.720 3.456 1.00 0.00 H new ATOM 300 N LEU A 23 4.936 -8.922 4.403 1.00 0.00 N ATOM 301 CA LEU A 23 6.207 -9.672 4.197 1.00 0.00 C ATOM 302 C LEU A 23 5.917 -10.972 3.444 1.00 0.00 C ATOM 303 O LEU A 23 5.224 -11.842 3.932 1.00 0.00 O ATOM 304 CB LEU A 23 6.832 -9.998 5.556 1.00 0.00 C ATOM 305 CG LEU A 23 7.897 -8.954 5.893 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.949 -8.922 4.784 1.00 0.00 C ATOM 307 CD2 LEU A 23 7.240 -7.577 6.010 1.00 0.00 C ATOM 0 H LEU A 23 4.765 -8.611 5.359 1.00 0.00 H new ATOM 0 HA LEU A 23 6.898 -9.062 3.615 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.063 -10.010 6.328 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.277 -10.993 5.534 1.00 0.00 H new ATOM 0 HG LEU A 23 8.373 -9.213 6.839 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.708 -8.178 5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.417 -9.903 4.698 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.473 -8.663 3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.998 -6.831 6.250 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.765 -7.319 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.489 -7.598 6.800 1.00 0.00 H new ATOM 319 N GLY A 24 6.442 -11.111 2.258 1.00 0.00 N ATOM 320 CA GLY A 24 6.196 -12.355 1.475 1.00 0.00 C ATOM 321 C GLY A 24 5.461 -12.007 0.179 1.00 0.00 C ATOM 322 O GLY A 24 5.994 -12.144 -0.904 1.00 0.00 O ATOM 0 H GLY A 24 7.031 -10.417 1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.142 -12.847 1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.605 -13.057 2.063 1.00 0.00 H new ATOM 326 N SER A 25 4.240 -11.556 0.281 1.00 0.00 N ATOM 327 CA SER A 25 3.473 -11.200 -0.946 1.00 0.00 C ATOM 328 C SER A 25 2.026 -10.878 -0.567 1.00 0.00 C ATOM 329 O SER A 25 1.560 -11.229 0.500 1.00 0.00 O ATOM 330 CB SER A 25 3.495 -12.376 -1.921 1.00 0.00 C ATOM 331 OG SER A 25 3.663 -13.586 -1.193 1.00 0.00 O ATOM 0 H SER A 25 3.741 -11.419 1.160 1.00 0.00 H new ATOM 0 HA SER A 25 3.928 -10.329 -1.418 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.567 -12.407 -2.492 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.307 -12.254 -2.638 1.00 0.00 H new ATOM 0 HG SER A 25 3.676 -14.343 -1.815 1.00 0.00 H new ATOM 337 N CYS A 26 1.310 -10.214 -1.432 1.00 0.00 N ATOM 338 CA CYS A 26 -0.106 -9.871 -1.121 1.00 0.00 C ATOM 339 C CYS A 26 -0.857 -11.136 -0.699 1.00 0.00 C ATOM 340 O CYS A 26 -0.413 -12.242 -0.938 1.00 0.00 O ATOM 341 CB CYS A 26 -0.771 -9.275 -2.364 1.00 0.00 C ATOM 342 SG CYS A 26 -0.239 -7.554 -2.566 1.00 0.00 S ATOM 0 H CYS A 26 1.645 -9.894 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.134 -9.144 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.503 -9.856 -3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.856 -9.323 -2.268 1.00 0.00 H new ATOM 347 N ASN A 27 -1.991 -10.981 -0.072 1.00 0.00 N ATOM 348 CA ASN A 27 -2.769 -12.175 0.365 1.00 0.00 C ATOM 349 C ASN A 27 -4.097 -12.222 -0.393 1.00 0.00 C ATOM 350 O ASN A 27 -4.368 -11.397 -1.241 1.00 0.00 O ATOM 351 CB ASN A 27 -3.043 -12.084 1.867 1.00 0.00 C ATOM 352 CG ASN A 27 -1.933 -12.804 2.634 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.765 -12.630 2.343 1.00 0.00 O ATOM 354 ND2 ASN A 27 -2.247 -13.613 3.608 1.00 0.00 N ATOM 0 H ASN A 27 -2.412 -10.080 0.156 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.197 -13.079 0.154 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.094 -11.040 2.175 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.009 -12.532 2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.513 -14.099 4.124 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.226 -13.760 3.853 1.00 0.00 H new ATOM 361 N ALA A 28 -4.927 -13.185 -0.094 1.00 0.00 N ATOM 362 CA ALA A 28 -6.236 -13.284 -0.798 1.00 0.00 C ATOM 363 C ALA A 28 -7.271 -12.420 -0.075 1.00 0.00 C ATOM 364 O ALA A 28 -7.728 -12.752 1.001 1.00 0.00 O ATOM 365 CB ALA A 28 -6.703 -14.741 -0.804 1.00 0.00 C ATOM 0 H ALA A 28 -4.755 -13.906 0.607 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.124 -12.934 -1.824 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.661 -14.814 -1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.966 -15.357 -1.319 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.815 -15.091 0.222 1.00 0.00 H new ATOM 371 N GLY A 29 -7.646 -11.313 -0.656 1.00 0.00 N ATOM 372 CA GLY A 29 -8.652 -10.430 0.000 1.00 0.00 C ATOM 373 C GLY A 29 -8.255 -8.966 -0.198 1.00 0.00 C ATOM 374 O GLY A 29 -9.082 -8.078 -0.149 1.00 0.00 O ATOM 0 H GLY A 29 -7.299 -10.982 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.640 -10.610 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.714 -10.660 1.064 1.00 0.00 H new ATOM 378 N TRP A 30 -6.996 -8.707 -0.423 1.00 0.00 N ATOM 379 CA TRP A 30 -6.549 -7.300 -0.623 1.00 0.00 C ATOM 380 C TRP A 30 -6.381 -7.027 -2.120 1.00 0.00 C ATOM 381 O TRP A 30 -6.337 -7.935 -2.926 1.00 0.00 O ATOM 382 CB TRP A 30 -5.212 -7.084 0.088 1.00 0.00 C ATOM 383 CG TRP A 30 -5.406 -7.214 1.564 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.971 -8.275 2.183 1.00 0.00 C ATOM 385 CD2 TRP A 30 -5.045 -6.271 2.616 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.982 -8.045 3.547 1.00 0.00 N ATOM 387 CE2 TRP A 30 -5.421 -6.822 3.863 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.434 -5.004 2.608 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -5.200 -6.141 5.061 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.209 -4.315 3.812 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.592 -4.883 5.035 1.00 0.00 C ATOM 0 H TRP A 30 -6.258 -9.409 -0.477 1.00 0.00 H new ATOM 0 HA TRP A 30 -7.294 -6.619 -0.210 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.481 -7.814 -0.259 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.816 -6.097 -0.152 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.352 -9.158 1.692 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.358 -8.698 4.235 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.136 -4.558 1.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.497 -6.583 6.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.739 -3.343 3.795 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.417 -4.348 5.957 1.00 0.00 H new ATOM 402 N GLU A 31 -6.288 -5.781 -2.498 1.00 0.00 N ATOM 403 CA GLU A 31 -6.123 -5.450 -3.941 1.00 0.00 C ATOM 404 C GLU A 31 -4.793 -4.722 -4.149 1.00 0.00 C ATOM 405 O GLU A 31 -4.585 -3.635 -3.650 1.00 0.00 O ATOM 406 CB GLU A 31 -7.273 -4.547 -4.391 1.00 0.00 C ATOM 407 CG GLU A 31 -7.542 -3.490 -3.319 1.00 0.00 C ATOM 408 CD GLU A 31 -8.563 -2.478 -3.843 1.00 0.00 C ATOM 409 OE1 GLU A 31 -8.198 -1.681 -4.691 1.00 0.00 O ATOM 410 OE2 GLU A 31 -9.694 -2.520 -3.387 1.00 0.00 O ATOM 0 H GLU A 31 -6.319 -4.978 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.130 -6.369 -4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.023 -4.066 -5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.170 -5.142 -4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.917 -3.964 -2.412 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.615 -2.982 -3.053 1.00 0.00 H new ATOM 417 N LYS A 32 -3.890 -5.313 -4.884 1.00 0.00 N ATOM 418 CA LYS A 32 -2.577 -4.652 -5.123 1.00 0.00 C ATOM 419 C LYS A 32 -2.803 -3.175 -5.450 1.00 0.00 C ATOM 420 O LYS A 32 -3.524 -2.837 -6.368 1.00 0.00 O ATOM 421 CB LYS A 32 -1.867 -5.332 -6.296 1.00 0.00 C ATOM 422 CG LYS A 32 -0.353 -5.183 -6.132 1.00 0.00 C ATOM 423 CD LYS A 32 0.355 -6.310 -6.886 1.00 0.00 C ATOM 424 CE LYS A 32 1.218 -5.715 -8.001 1.00 0.00 C ATOM 425 NZ LYS A 32 1.836 -6.816 -8.792 1.00 0.00 N ATOM 0 H LYS A 32 -4.005 -6.224 -5.328 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.960 -4.737 -4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.137 -6.387 -6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.187 -4.885 -7.237 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.029 -4.215 -6.514 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.086 -5.214 -5.076 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.975 -6.887 -6.200 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.379 -6.997 -7.307 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.609 -5.084 -8.649 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.994 -5.079 -7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.423 -6.412 -9.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.429 -7.400 -8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.088 -7.405 -9.210 1.00 0.00 H new ATOM 439 N CYS A 33 -2.193 -2.293 -4.707 1.00 0.00 N ATOM 440 CA CYS A 33 -2.375 -0.839 -4.978 1.00 0.00 C ATOM 441 C CYS A 33 -1.135 -0.297 -5.690 1.00 0.00 C ATOM 442 O CYS A 33 -1.138 0.800 -6.214 1.00 0.00 O ATOM 443 CB CYS A 33 -2.571 -0.095 -3.656 1.00 0.00 C ATOM 444 SG CYS A 33 -3.362 1.502 -3.974 1.00 0.00 S ATOM 0 H CYS A 33 -1.577 -2.516 -3.925 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.251 -0.692 -5.610 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.186 -0.689 -2.980 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.610 0.055 -3.165 1.00 0.00 H new ATOM 449 N ALA A 34 -0.075 -1.057 -5.714 1.00 0.00 N ATOM 450 CA ALA A 34 1.164 -0.586 -6.392 1.00 0.00 C ATOM 451 C ALA A 34 1.806 -1.751 -7.147 1.00 0.00 C ATOM 452 O ALA A 34 2.098 -2.784 -6.579 1.00 0.00 O ATOM 453 CB ALA A 34 2.147 -0.055 -5.346 1.00 0.00 C ATOM 0 H ALA A 34 -0.014 -1.984 -5.293 1.00 0.00 H new ATOM 0 HA ALA A 34 0.914 0.209 -7.094 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.054 0.290 -5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.691 0.775 -4.806 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.397 -0.851 -4.644 1.00 0.00 H new ATOM 459 N SER A 35 2.029 -1.595 -8.424 1.00 0.00 N ATOM 460 CA SER A 35 2.654 -2.696 -9.210 1.00 0.00 C ATOM 461 C SER A 35 3.827 -3.277 -8.417 1.00 0.00 C ATOM 462 O SER A 35 4.185 -4.428 -8.573 1.00 0.00 O ATOM 463 CB SER A 35 3.162 -2.147 -10.544 1.00 0.00 C ATOM 464 OG SER A 35 3.555 -3.229 -11.377 1.00 0.00 O ATOM 0 H SER A 35 1.806 -0.754 -8.956 1.00 0.00 H new ATOM 0 HA SER A 35 1.916 -3.476 -9.398 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.381 -1.563 -11.031 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.005 -1.476 -10.377 1.00 0.00 H new ATOM 0 HG SER A 35 3.880 -2.881 -12.234 1.00 0.00 H new ATOM 470 N TYR A 36 4.424 -2.488 -7.567 1.00 0.00 N ATOM 471 CA TYR A 36 5.571 -2.991 -6.760 1.00 0.00 C ATOM 472 C TYR A 36 5.661 -2.195 -5.456 1.00 0.00 C ATOM 473 O TYR A 36 4.661 -1.783 -4.902 1.00 0.00 O ATOM 474 CB TYR A 36 6.867 -2.822 -7.557 1.00 0.00 C ATOM 475 CG TYR A 36 7.852 -3.891 -7.149 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.472 -5.238 -7.169 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.146 -3.534 -6.749 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.386 -6.229 -6.791 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.059 -4.526 -6.372 1.00 0.00 C ATOM 480 CZ TYR A 36 9.679 -5.873 -6.392 1.00 0.00 C ATOM 481 OH TYR A 36 10.581 -6.850 -6.020 1.00 0.00 O ATOM 0 H TYR A 36 4.167 -1.516 -7.396 1.00 0.00 H new ATOM 0 HA TYR A 36 5.423 -4.046 -6.531 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.661 -2.891 -8.625 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.291 -1.834 -7.377 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.474 -5.513 -7.476 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.439 -2.495 -6.731 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.093 -7.268 -6.807 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.058 -4.252 -6.065 1.00 0.00 H new ATOM 0 HH TYR A 36 11.432 -6.432 -5.773 1.00 0.00 H new ATOM 491 N TYR A 37 6.848 -1.974 -4.960 1.00 0.00 N ATOM 492 CA TYR A 37 6.994 -1.205 -3.693 1.00 0.00 C ATOM 493 C TYR A 37 8.480 -1.073 -3.351 1.00 0.00 C ATOM 494 O TYR A 37 9.144 -0.148 -3.776 1.00 0.00 O ATOM 495 CB TYR A 37 6.274 -1.946 -2.564 1.00 0.00 C ATOM 496 CG TYR A 37 6.616 -1.308 -1.240 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.620 0.086 -1.113 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.925 -2.112 -0.136 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.935 0.676 0.117 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.240 -1.523 1.094 1.00 0.00 C ATOM 501 CZ TYR A 37 7.245 -0.129 1.221 1.00 0.00 C ATOM 502 OH TYR A 37 7.555 0.453 2.433 1.00 0.00 O ATOM 0 H TYR A 37 7.722 -2.293 -5.378 1.00 0.00 H new ATOM 0 HA TYR A 37 6.558 -0.213 -3.813 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.196 -1.917 -2.726 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.567 -2.996 -2.560 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.380 0.706 -1.964 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.920 -3.188 -0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.939 1.752 0.215 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.479 -2.144 1.945 1.00 0.00 H new ATOM 0 HH TYR A 37 7.744 -0.246 3.093 1.00 0.00 H new ATOM 512 N THR A 38 9.007 -1.993 -2.591 1.00 0.00 N ATOM 513 CA THR A 38 10.450 -1.921 -2.229 1.00 0.00 C ATOM 514 C THR A 38 11.220 -2.981 -3.019 1.00 0.00 C ATOM 515 O THR A 38 10.649 -3.732 -3.784 1.00 0.00 O ATOM 516 CB THR A 38 10.615 -2.176 -0.729 1.00 0.00 C ATOM 517 OG1 THR A 38 11.993 -2.108 -0.387 1.00 0.00 O ATOM 518 CG2 THR A 38 10.069 -3.561 -0.383 1.00 0.00 C ATOM 0 H THR A 38 8.501 -2.791 -2.206 1.00 0.00 H new ATOM 0 HA THR A 38 10.840 -0.932 -2.469 1.00 0.00 H new ATOM 0 HB THR A 38 10.064 -1.421 -0.169 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.100 -2.269 0.574 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.187 -3.742 0.685 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.012 -3.611 -0.645 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.618 -4.319 -0.942 1.00 0.00 H new ATOM 526 N ILE A 39 12.510 -3.047 -2.845 1.00 0.00 N ATOM 527 CA ILE A 39 13.310 -4.058 -3.592 1.00 0.00 C ATOM 528 C ILE A 39 13.111 -5.439 -2.961 1.00 0.00 C ATOM 529 O ILE A 39 13.514 -6.445 -3.513 1.00 0.00 O ATOM 530 CB ILE A 39 14.791 -3.680 -3.535 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.041 -2.467 -4.433 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.636 -4.858 -4.023 1.00 0.00 C ATOM 533 CD1 ILE A 39 16.121 -1.582 -3.809 1.00 0.00 C ATOM 0 H ILE A 39 13.045 -2.446 -2.219 1.00 0.00 H new ATOM 0 HA ILE A 39 12.981 -4.084 -4.631 1.00 0.00 H new ATOM 0 HB ILE A 39 15.066 -3.436 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 39 15.353 -2.794 -5.425 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.119 -1.899 -4.560 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.692 -4.590 -3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.457 -5.723 -3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.362 -5.101 -5.050 1.00 0.00 H new ATOM 0 HD11 ILE A 39 16.298 -0.718 -4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.791 -1.244 -2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 39 17.044 -2.153 -3.706 1.00 0.00 H new ATOM 545 N ILE A 40 12.497 -5.500 -1.812 1.00 0.00 N ATOM 546 CA ILE A 40 12.283 -6.820 -1.157 1.00 0.00 C ATOM 547 C ILE A 40 10.869 -6.872 -0.560 1.00 0.00 C ATOM 548 O ILE A 40 10.647 -7.426 0.497 1.00 0.00 O ATOM 549 CB ILE A 40 13.351 -7.018 -0.064 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.652 -8.513 0.101 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.873 -6.441 1.273 1.00 0.00 C ATOM 552 CD1 ILE A 40 12.345 -9.306 0.153 1.00 0.00 C ATOM 0 H ILE A 40 12.135 -4.695 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 40 12.376 -7.624 -1.887 1.00 0.00 H new ATOM 0 HB ILE A 40 14.256 -6.492 -0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 40 14.267 -8.863 -0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 40 14.224 -8.679 1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.642 -6.592 2.030 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.679 -5.374 1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.957 -6.946 1.581 1.00 0.00 H new ATOM 0 HD11 ILE A 40 12.567 -10.367 0.270 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.746 -8.965 0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.789 -9.152 -0.772 1.00 0.00 H new ATOM 564 N ALA A 41 9.910 -6.298 -1.234 1.00 0.00 N ATOM 565 CA ALA A 41 8.517 -6.320 -0.702 1.00 0.00 C ATOM 566 C ALA A 41 7.581 -5.589 -1.667 1.00 0.00 C ATOM 567 O ALA A 41 8.012 -4.834 -2.516 1.00 0.00 O ATOM 568 CB ALA A 41 8.480 -5.629 0.662 1.00 0.00 C ATOM 0 H ALA A 41 10.029 -5.817 -2.126 1.00 0.00 H new ATOM 0 HA ALA A 41 8.190 -7.355 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.462 -5.645 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.141 -6.153 1.353 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.811 -4.596 0.556 1.00 0.00 H new ATOM 574 N ASP A 42 6.299 -5.808 -1.540 1.00 0.00 N ATOM 575 CA ASP A 42 5.329 -5.129 -2.444 1.00 0.00 C ATOM 576 C ASP A 42 4.456 -4.176 -1.624 1.00 0.00 C ATOM 577 O ASP A 42 4.883 -3.633 -0.625 1.00 0.00 O ATOM 578 CB ASP A 42 4.444 -6.176 -3.121 1.00 0.00 C ATOM 579 CG ASP A 42 5.323 -7.237 -3.785 1.00 0.00 C ATOM 580 OD1 ASP A 42 6.526 -7.188 -3.589 1.00 0.00 O ATOM 581 OD2 ASP A 42 4.778 -8.080 -4.479 1.00 0.00 O ATOM 0 H ASP A 42 5.882 -6.430 -0.847 1.00 0.00 H new ATOM 0 HA ASP A 42 5.870 -4.566 -3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.787 -6.641 -2.387 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.805 -5.701 -3.865 1.00 0.00 H new ATOM 586 N CYS A 43 3.235 -3.970 -2.036 1.00 0.00 N ATOM 587 CA CYS A 43 2.337 -3.055 -1.277 1.00 0.00 C ATOM 588 C CYS A 43 0.894 -3.263 -1.739 1.00 0.00 C ATOM 589 O CYS A 43 0.530 -2.922 -2.846 1.00 0.00 O ATOM 590 CB CYS A 43 2.754 -1.605 -1.530 1.00 0.00 C ATOM 591 SG CYS A 43 3.838 -1.048 -0.188 1.00 0.00 S ATOM 0 H CYS A 43 2.821 -4.396 -2.865 1.00 0.00 H new ATOM 0 HA CYS A 43 2.411 -3.271 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.270 -1.525 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.873 -0.966 -1.589 1.00 0.00 H new ATOM 596 N CYS A 44 0.069 -3.826 -0.899 1.00 0.00 N ATOM 597 CA CYS A 44 -1.349 -4.061 -1.290 1.00 0.00 C ATOM 598 C CYS A 44 -2.255 -3.075 -0.549 1.00 0.00 C ATOM 599 O CYS A 44 -1.820 -2.354 0.327 1.00 0.00 O ATOM 600 CB CYS A 44 -1.746 -5.491 -0.920 1.00 0.00 C ATOM 601 SG CYS A 44 -1.947 -6.474 -2.429 1.00 0.00 S ATOM 0 H CYS A 44 0.316 -4.133 0.042 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.458 -3.917 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.984 -5.937 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.675 -5.486 -0.351 1.00 0.00 H new ATOM 606 N ARG A 45 -3.513 -3.041 -0.892 1.00 0.00 N ATOM 607 CA ARG A 45 -4.450 -2.107 -0.208 1.00 0.00 C ATOM 608 C ARG A 45 -5.774 -2.824 0.060 1.00 0.00 C ATOM 609 O ARG A 45 -6.531 -3.107 -0.848 1.00 0.00 O ATOM 610 CB ARG A 45 -4.698 -0.888 -1.099 1.00 0.00 C ATOM 611 CG ARG A 45 -5.711 0.040 -0.426 1.00 0.00 C ATOM 612 CD ARG A 45 -7.048 -0.038 -1.167 1.00 0.00 C ATOM 613 NE ARG A 45 -6.984 0.803 -2.395 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.001 1.551 -2.728 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.202 1.233 -2.330 1.00 0.00 N ATOM 616 NH2 ARG A 45 -7.816 2.616 -3.459 1.00 0.00 N ATOM 0 H ARG A 45 -3.933 -3.621 -1.618 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.015 -1.781 0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.763 -0.356 -1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.071 -1.206 -2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.844 -0.246 0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.340 1.065 -0.431 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.269 -1.072 -1.432 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.855 0.305 -0.520 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.146 0.794 -2.976 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.346 0.400 -1.759 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.997 1.817 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.877 2.864 -3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.611 3.200 -3.719 1.00 0.00 H new ATOM 630 N LYS A 46 -6.059 -3.122 1.299 1.00 0.00 N ATOM 631 CA LYS A 46 -7.334 -3.823 1.624 1.00 0.00 C ATOM 632 C LYS A 46 -8.480 -3.203 0.823 1.00 0.00 C ATOM 633 O LYS A 46 -8.479 -2.023 0.531 1.00 0.00 O ATOM 634 CB LYS A 46 -7.623 -3.684 3.120 1.00 0.00 C ATOM 635 CG LYS A 46 -8.845 -4.531 3.485 1.00 0.00 C ATOM 636 CD LYS A 46 -8.932 -4.672 5.005 1.00 0.00 C ATOM 637 CE LYS A 46 -9.484 -6.054 5.358 1.00 0.00 C ATOM 638 NZ LYS A 46 -10.971 -6.030 5.283 1.00 0.00 N ATOM 0 H LYS A 46 -5.464 -2.910 2.100 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.243 -4.878 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.758 -4.006 3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.804 -2.639 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.752 -4.065 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.771 -5.515 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.946 -4.538 5.450 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.576 -3.895 5.417 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.087 -6.802 4.672 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.165 -6.340 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.346 -6.970 5.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.341 -5.328 5.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.266 -5.776 4.319 1.00 0.00 H new ATOM 652 N LYS A 47 -9.458 -3.988 0.465 1.00 0.00 N ATOM 653 CA LYS A 47 -10.604 -3.444 -0.317 1.00 0.00 C ATOM 654 C LYS A 47 -11.529 -2.659 0.615 1.00 0.00 C ATOM 655 O LYS A 47 -12.551 -3.151 1.050 1.00 0.00 O ATOM 656 CB LYS A 47 -11.381 -4.597 -0.954 1.00 0.00 C ATOM 657 CG LYS A 47 -10.679 -5.040 -2.238 1.00 0.00 C ATOM 658 CD LYS A 47 -10.752 -6.563 -2.363 1.00 0.00 C ATOM 659 CE LYS A 47 -12.156 -6.972 -2.813 1.00 0.00 C ATOM 660 NZ LYS A 47 -12.754 -7.890 -1.803 1.00 0.00 N ATOM 0 H LYS A 47 -9.513 -4.983 0.680 1.00 0.00 H new ATOM 0 HA LYS A 47 -10.229 -2.784 -1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.448 -5.433 -0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -12.401 -4.283 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.150 -4.571 -3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -9.639 -4.715 -2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -10.011 -6.915 -3.081 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -10.515 -7.029 -1.406 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -12.783 -6.088 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.109 -7.464 -3.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -13.708 -8.168 -2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -12.159 -8.738 -1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -12.812 -7.405 -0.885 1.00 0.00 H new ATOM 674 N LYS A 48 -11.180 -1.440 0.925 1.00 0.00 N ATOM 675 CA LYS A 48 -12.039 -0.625 1.828 1.00 0.00 C ATOM 676 C LYS A 48 -12.389 0.697 1.143 1.00 0.00 C ATOM 677 O LYS A 48 -13.060 1.536 1.711 1.00 0.00 O ATOM 678 CB LYS A 48 -11.286 -0.342 3.130 1.00 0.00 C ATOM 679 CG LYS A 48 -12.238 -0.505 4.316 1.00 0.00 C ATOM 680 CD LYS A 48 -11.441 -0.466 5.621 1.00 0.00 C ATOM 681 CE LYS A 48 -11.347 0.978 6.119 1.00 0.00 C ATOM 682 NZ LYS A 48 -12.720 1.526 6.312 1.00 0.00 N ATOM 0 H LYS A 48 -10.336 -0.974 0.591 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.955 -1.172 2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.443 -1.025 3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.878 0.668 3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.983 0.290 4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -12.778 -1.449 4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.923 -1.090 6.373 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -10.442 -0.873 5.462 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -10.793 1.015 7.057 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -10.798 1.587 5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.729 2.156 7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.002 2.061 5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.388 0.744 6.466 1.00 0.00 H new HETATM 696 N NH2 A 49 -11.958 0.921 -0.068 1.00 0.00 N TER 699 NH2 A 49