USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) 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 -35:sc= 0.811 USER MOD Single : A 20 THR OG1 : rot -149:sc= -0.528 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.083 X(o=-0.083,f=-0.52) USER MOD Single : A 32 LYS NZ :NH3+ -116:sc= -2.26! (180deg=-4.41!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -35:sc= 0.852 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0383 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+ 151:sc= -0.0583 (180deg=-0.562) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.827 -3.515 7.512 1.00 0.00 N ATOM 2 CA ALA A 1 4.614 -2.289 7.195 1.00 0.00 C ATOM 3 C ALA A 1 3.725 -1.292 6.451 1.00 0.00 C ATOM 4 O ALA A 1 3.688 -1.264 5.237 1.00 0.00 O ATOM 5 CB ALA A 1 5.809 -2.662 6.315 1.00 0.00 C ATOM 0 H1 ALA A 1 4.431 -4.194 8.018 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.015 -3.261 8.110 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.486 -3.946 6.629 1.00 0.00 H new ATOM 0 HA ALA A 1 4.972 -1.838 8.120 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.384 -1.766 6.083 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.443 -3.373 6.845 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.452 -3.113 5.389 1.00 0.00 H new ATOM 13 N ALA A 2 3.008 -0.470 7.168 1.00 0.00 N ATOM 14 CA ALA A 2 2.123 0.526 6.501 1.00 0.00 C ATOM 15 C ALA A 2 2.875 1.175 5.337 1.00 0.00 C ATOM 16 O ALA A 2 4.084 1.095 5.246 1.00 0.00 O ATOM 17 CB ALA A 2 1.715 1.603 7.508 1.00 0.00 C ATOM 0 H ALA A 2 2.997 -0.445 8.188 1.00 0.00 H new ATOM 0 HA ALA A 2 1.231 0.025 6.125 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.068 2.331 7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.180 1.141 8.338 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.606 2.105 7.885 1.00 0.00 H new ATOM 23 N CYS A 3 2.170 1.816 4.446 1.00 0.00 N ATOM 24 CA CYS A 3 2.848 2.468 3.291 1.00 0.00 C ATOM 25 C CYS A 3 1.802 3.120 2.384 1.00 0.00 C ATOM 26 O CYS A 3 0.715 2.608 2.206 1.00 0.00 O ATOM 27 CB CYS A 3 3.622 1.414 2.495 1.00 0.00 C ATOM 28 SG CYS A 3 2.455 0.267 1.716 1.00 0.00 S ATOM 0 H CYS A 3 1.155 1.916 4.468 1.00 0.00 H new ATOM 0 HA CYS A 3 3.536 3.229 3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.237 1.896 1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.298 0.870 3.154 1.00 0.00 H new ATOM 33 N LYS A 4 2.123 4.246 1.808 1.00 0.00 N ATOM 34 CA LYS A 4 1.147 4.928 0.912 1.00 0.00 C ATOM 35 C LYS A 4 0.932 4.081 -0.343 1.00 0.00 C ATOM 36 O LYS A 4 1.421 2.973 -0.446 1.00 0.00 O ATOM 37 CB LYS A 4 1.692 6.301 0.515 1.00 0.00 C ATOM 38 CG LYS A 4 1.107 7.371 1.439 1.00 0.00 C ATOM 39 CD LYS A 4 2.224 8.301 1.916 1.00 0.00 C ATOM 40 CE LYS A 4 2.544 9.319 0.820 1.00 0.00 C ATOM 41 NZ LYS A 4 3.964 9.161 0.396 1.00 0.00 N ATOM 0 H LYS A 4 3.018 4.723 1.919 1.00 0.00 H new ATOM 0 HA LYS A 4 0.198 5.052 1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.780 6.305 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.434 6.520 -0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.343 7.943 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.620 6.902 2.294 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.919 8.816 2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.114 7.722 2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.880 9.173 -0.032 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.373 10.331 1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.183 9.853 -0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.590 9.321 1.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.112 8.199 0.030 1.00 0.00 H new ATOM 55 N CYS A 5 0.205 4.592 -1.297 1.00 0.00 N ATOM 56 CA CYS A 5 -0.041 3.814 -2.544 1.00 0.00 C ATOM 57 C CYS A 5 0.094 4.736 -3.758 1.00 0.00 C ATOM 58 O CYS A 5 -0.054 5.938 -3.656 1.00 0.00 O ATOM 59 CB CYS A 5 -1.449 3.221 -2.505 1.00 0.00 C ATOM 60 SG CYS A 5 -1.484 1.824 -1.348 1.00 0.00 S ATOM 0 H CYS A 5 -0.230 5.514 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 5 0.690 3.009 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.167 3.981 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.744 2.890 -3.501 1.00 0.00 H new ATOM 65 N ASP A 6 0.375 4.182 -4.905 1.00 0.00 N ATOM 66 CA ASP A 6 0.521 5.025 -6.126 1.00 0.00 C ATOM 67 C ASP A 6 -0.609 6.055 -6.176 1.00 0.00 C ATOM 68 O ASP A 6 -0.434 7.159 -6.654 1.00 0.00 O ATOM 69 CB ASP A 6 0.456 4.136 -7.369 1.00 0.00 C ATOM 70 CG ASP A 6 1.107 4.859 -8.549 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.323 4.844 -8.629 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.377 5.416 -9.353 1.00 0.00 O ATOM 0 H ASP A 6 0.510 3.181 -5.050 1.00 0.00 H new ATOM 0 HA ASP A 6 1.480 5.542 -6.097 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.967 3.192 -7.181 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.581 3.896 -7.603 1.00 0.00 H new ATOM 77 N ASP A 7 -1.768 5.706 -5.688 1.00 0.00 N ATOM 78 CA ASP A 7 -2.905 6.669 -5.713 1.00 0.00 C ATOM 79 C ASP A 7 -3.832 6.398 -4.526 1.00 0.00 C ATOM 80 O ASP A 7 -4.846 5.741 -4.656 1.00 0.00 O ATOM 81 CB ASP A 7 -3.686 6.503 -7.018 1.00 0.00 C ATOM 82 CG ASP A 7 -4.226 5.075 -7.113 1.00 0.00 C ATOM 83 OD1 ASP A 7 -3.427 4.173 -7.308 1.00 0.00 O ATOM 84 OD2 ASP A 7 -5.427 4.907 -6.989 1.00 0.00 O ATOM 0 H ASP A 7 -1.976 4.797 -5.274 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.519 7.686 -5.647 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.509 7.217 -7.055 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.040 6.716 -7.870 1.00 0.00 H new ATOM 89 N GLU A 8 -3.494 6.900 -3.370 1.00 0.00 N ATOM 90 CA GLU A 8 -4.357 6.672 -2.178 1.00 0.00 C ATOM 91 C GLU A 8 -5.667 7.445 -2.342 1.00 0.00 C ATOM 92 O GLU A 8 -6.724 6.982 -1.960 1.00 0.00 O ATOM 93 CB GLU A 8 -3.632 7.159 -0.922 1.00 0.00 C ATOM 94 CG GLU A 8 -2.178 6.682 -0.954 1.00 0.00 C ATOM 95 CD GLU A 8 -1.820 6.047 0.391 1.00 0.00 C ATOM 96 OE1 GLU A 8 -1.742 6.776 1.366 1.00 0.00 O ATOM 97 OE2 GLU A 8 -1.630 4.842 0.422 1.00 0.00 O ATOM 0 H GLU A 8 -2.657 7.458 -3.200 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.572 5.608 -2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.668 8.247 -0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.131 6.779 -0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.039 5.959 -1.758 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.513 7.521 -1.161 1.00 0.00 H new ATOM 104 N GLY A 9 -5.606 8.620 -2.906 1.00 0.00 N ATOM 105 CA GLY A 9 -6.848 9.422 -3.093 1.00 0.00 C ATOM 106 C GLY A 9 -6.496 10.912 -3.130 1.00 0.00 C ATOM 107 O GLY A 9 -5.402 11.279 -3.510 1.00 0.00 O ATOM 0 H GLY A 9 -4.750 9.059 -3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.344 9.132 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.547 9.223 -2.281 1.00 0.00 H new ATOM 111 N PRO A 10 -7.440 11.725 -2.731 1.00 0.00 N ATOM 112 CA PRO A 10 -7.266 13.203 -2.703 1.00 0.00 C ATOM 113 C PRO A 10 -6.498 13.632 -1.450 1.00 0.00 C ATOM 114 O PRO A 10 -5.395 14.134 -1.527 1.00 0.00 O ATOM 115 CB PRO A 10 -8.709 13.696 -2.661 1.00 0.00 C ATOM 116 CG PRO A 10 -9.559 12.562 -2.083 1.00 0.00 C ATOM 117 CD PRO A 10 -8.777 11.255 -2.267 1.00 0.00 C ATOM 0 HA PRO A 10 -6.696 13.599 -3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.792 14.591 -2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.053 13.964 -3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.766 12.739 -1.028 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.521 12.507 -2.592 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.706 10.693 -1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.251 10.601 -2.999 1.00 0.00 H new ATOM 125 N ASP A 11 -7.074 13.439 -0.294 1.00 0.00 N ATOM 126 CA ASP A 11 -6.376 13.835 0.962 1.00 0.00 C ATOM 127 C ASP A 11 -6.114 15.343 0.945 1.00 0.00 C ATOM 128 O ASP A 11 -6.481 16.036 0.016 1.00 0.00 O ATOM 129 CB ASP A 11 -5.046 13.088 1.065 1.00 0.00 C ATOM 130 CG ASP A 11 -5.298 11.582 0.983 1.00 0.00 C ATOM 131 OD1 ASP A 11 -6.363 11.155 1.401 1.00 0.00 O ATOM 132 OD2 ASP A 11 -4.423 10.879 0.503 1.00 0.00 O ATOM 0 H ASP A 11 -7.997 13.024 -0.166 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.000 13.583 1.819 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.379 13.400 0.262 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.551 13.334 2.004 1.00 0.00 H new ATOM 137 N ILE A 12 -5.482 15.857 1.964 1.00 0.00 N ATOM 138 CA ILE A 12 -5.198 17.319 2.005 1.00 0.00 C ATOM 139 C ILE A 12 -3.817 17.551 2.625 1.00 0.00 C ATOM 140 O ILE A 12 -3.043 18.359 2.152 1.00 0.00 O ATOM 141 CB ILE A 12 -6.269 18.022 2.845 1.00 0.00 C ATOM 142 CG1 ILE A 12 -6.210 19.532 2.589 1.00 0.00 C ATOM 143 CG2 ILE A 12 -6.028 17.744 4.330 1.00 0.00 C ATOM 144 CD1 ILE A 12 -4.890 20.097 3.117 1.00 0.00 C ATOM 0 H ILE A 12 -5.150 15.328 2.770 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.211 17.724 0.993 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.252 17.644 2.565 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.301 19.733 1.521 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.049 20.026 3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.792 18.246 4.923 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.075 16.670 4.512 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.044 18.117 4.615 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.854 21.171 2.932 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.817 19.911 4.188 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.057 19.613 2.607 1.00 0.00 H new ATOM 156 N ARG A 13 -3.506 16.851 3.681 1.00 0.00 N ATOM 157 CA ARG A 13 -2.176 17.033 4.329 1.00 0.00 C ATOM 158 C ARG A 13 -1.151 16.116 3.657 1.00 0.00 C ATOM 159 O ARG A 13 -0.260 16.568 2.964 1.00 0.00 O ATOM 160 CB ARG A 13 -2.280 16.680 5.814 1.00 0.00 C ATOM 161 CG ARG A 13 -1.132 17.343 6.578 1.00 0.00 C ATOM 162 CD ARG A 13 -1.556 18.744 7.022 1.00 0.00 C ATOM 163 NE ARG A 13 -2.866 18.668 7.728 1.00 0.00 N ATOM 164 CZ ARG A 13 -2.907 18.359 8.996 1.00 0.00 C ATOM 165 NH1 ARG A 13 -2.102 18.948 9.836 1.00 0.00 N ATOM 166 NH2 ARG A 13 -3.754 17.463 9.421 1.00 0.00 N ATOM 0 H ARG A 13 -4.114 16.162 4.123 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.859 18.071 4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.238 17.016 6.212 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.242 15.599 5.945 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.863 16.741 7.446 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.247 17.403 5.945 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.800 19.172 7.681 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.635 19.403 6.157 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.731 18.857 7.221 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.441 19.650 9.502 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.133 18.707 10.827 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.384 17.004 8.763 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.786 17.221 10.411 1.00 0.00 H new ATOM 180 N THR A 14 -1.270 14.832 3.855 1.00 0.00 N ATOM 181 CA THR A 14 -0.302 13.889 3.228 1.00 0.00 C ATOM 182 C THR A 14 -1.055 12.668 2.693 1.00 0.00 C ATOM 183 O THR A 14 -1.453 12.625 1.547 1.00 0.00 O ATOM 184 CB THR A 14 0.723 13.441 4.271 1.00 0.00 C ATOM 185 OG1 THR A 14 0.281 13.829 5.564 1.00 0.00 O ATOM 186 CG2 THR A 14 2.075 14.093 3.974 1.00 0.00 C ATOM 0 H THR A 14 -1.995 14.395 4.424 1.00 0.00 H new ATOM 0 HA THR A 14 0.212 14.388 2.406 1.00 0.00 H new ATOM 0 HB THR A 14 0.830 12.357 4.234 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.936 13.541 6.234 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.805 13.773 4.718 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.413 13.794 2.982 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.972 15.177 4.010 1.00 0.00 H new ATOM 194 N ALA A 15 -1.251 11.674 3.516 1.00 0.00 N ATOM 195 CA ALA A 15 -1.977 10.457 3.055 1.00 0.00 C ATOM 196 C ALA A 15 -2.300 9.567 4.258 1.00 0.00 C ATOM 197 O ALA A 15 -1.556 9.534 5.219 1.00 0.00 O ATOM 198 CB ALA A 15 -1.099 9.683 2.069 1.00 0.00 C ATOM 0 H ALA A 15 -0.940 11.652 4.487 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.904 10.752 2.563 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.629 8.793 1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.870 10.316 1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.172 9.389 2.561 1.00 0.00 H new ATOM 204 N PRO A 16 -3.405 8.871 4.167 1.00 0.00 N ATOM 205 CA PRO A 16 -3.869 7.955 5.245 1.00 0.00 C ATOM 206 C PRO A 16 -3.173 6.599 5.152 1.00 0.00 C ATOM 207 O PRO A 16 -3.626 5.620 5.711 1.00 0.00 O ATOM 208 CB PRO A 16 -5.355 7.823 4.937 1.00 0.00 C ATOM 209 CG PRO A 16 -5.540 8.139 3.449 1.00 0.00 C ATOM 210 CD PRO A 16 -4.309 8.928 2.982 1.00 0.00 C ATOM 0 HA PRO A 16 -3.657 8.321 6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.707 6.816 5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.938 8.510 5.551 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.646 7.220 2.873 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.449 8.720 3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.850 8.477 2.102 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.564 9.954 2.718 1.00 0.00 H new ATOM 218 N LEU A 17 -2.079 6.534 4.456 1.00 0.00 N ATOM 219 CA LEU A 17 -1.358 5.244 4.329 1.00 0.00 C ATOM 220 C LEU A 17 -2.359 4.120 4.051 1.00 0.00 C ATOM 221 O LEU A 17 -2.587 3.260 4.879 1.00 0.00 O ATOM 222 CB LEU A 17 -0.604 4.949 5.626 1.00 0.00 C ATOM 223 CG LEU A 17 0.869 5.327 5.457 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.985 6.834 5.217 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.639 4.953 6.726 1.00 0.00 C ATOM 0 H LEU A 17 -1.651 7.321 3.968 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.648 5.307 3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.043 5.512 6.450 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.693 3.892 5.878 1.00 0.00 H new ATOM 0 HG LEU A 17 1.287 4.790 4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.034 7.104 5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.436 7.102 4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.568 7.371 6.069 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.689 5.222 6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.221 5.491 7.577 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.556 3.880 6.899 1.00 0.00 H new ATOM 237 N THR A 18 -2.960 4.120 2.893 1.00 0.00 N ATOM 238 CA THR A 18 -3.945 3.052 2.564 1.00 0.00 C ATOM 239 C THR A 18 -3.206 1.827 2.019 1.00 0.00 C ATOM 240 O THR A 18 -3.807 0.909 1.499 1.00 0.00 O ATOM 241 CB THR A 18 -4.926 3.568 1.508 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.241 3.743 0.276 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.511 4.904 1.965 1.00 0.00 C ATOM 0 H THR A 18 -2.811 4.814 2.160 1.00 0.00 H new ATOM 0 HA THR A 18 -4.494 2.775 3.464 1.00 0.00 H new ATOM 0 HB THR A 18 -5.733 2.848 1.376 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.328 4.053 0.451 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.209 5.272 1.213 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.035 4.767 2.911 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.706 5.627 2.097 1.00 0.00 H new ATOM 251 N GLY A 19 -1.906 1.808 2.134 1.00 0.00 N ATOM 252 CA GLY A 19 -1.131 0.641 1.623 1.00 0.00 C ATOM 253 C GLY A 19 -0.643 -0.204 2.800 1.00 0.00 C ATOM 254 O GLY A 19 -0.061 0.302 3.740 1.00 0.00 O ATOM 0 H GLY A 19 -1.348 2.548 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.755 0.038 0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.282 0.986 1.033 1.00 0.00 H new ATOM 258 N THR A 20 -0.872 -1.488 2.757 1.00 0.00 N ATOM 259 CA THR A 20 -0.419 -2.362 3.875 1.00 0.00 C ATOM 260 C THR A 20 0.654 -3.325 3.365 1.00 0.00 C ATOM 261 O THR A 20 0.357 -4.378 2.835 1.00 0.00 O ATOM 262 CB THR A 20 -1.609 -3.161 4.412 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.689 -2.276 4.677 1.00 0.00 O ATOM 264 CG2 THR A 20 -1.204 -3.876 5.703 1.00 0.00 C ATOM 0 H THR A 20 -1.353 -1.969 1.997 1.00 0.00 H new ATOM 0 HA THR A 20 -0.005 -1.747 4.674 1.00 0.00 H new ATOM 0 HB THR A 20 -1.917 -3.899 3.672 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.221 -2.623 5.424 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.052 -4.445 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.375 -4.553 5.499 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.897 -3.140 6.446 1.00 0.00 H new ATOM 272 N VAL A 21 1.902 -2.973 3.517 1.00 0.00 N ATOM 273 CA VAL A 21 2.993 -3.868 3.040 1.00 0.00 C ATOM 274 C VAL A 21 2.719 -5.299 3.504 1.00 0.00 C ATOM 275 O VAL A 21 2.362 -5.536 4.641 1.00 0.00 O ATOM 276 CB VAL A 21 4.329 -3.392 3.614 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.408 -4.440 3.332 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.723 -2.068 2.956 1.00 0.00 C ATOM 0 H VAL A 21 2.213 -2.104 3.951 1.00 0.00 H new ATOM 0 HA VAL A 21 3.035 -3.842 1.951 1.00 0.00 H new ATOM 0 HB VAL A 21 4.232 -3.250 4.690 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.360 -4.101 3.741 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.128 -5.385 3.798 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.505 -4.582 2.256 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.675 -1.728 3.364 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.820 -2.211 1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.955 -1.320 3.155 1.00 0.00 H new ATOM 288 N ASP A 22 2.884 -6.256 2.633 1.00 0.00 N ATOM 289 CA ASP A 22 2.633 -7.672 3.024 1.00 0.00 C ATOM 290 C ASP A 22 3.862 -8.519 2.688 1.00 0.00 C ATOM 291 O ASP A 22 3.901 -9.203 1.685 1.00 0.00 O ATOM 292 CB ASP A 22 1.421 -8.206 2.258 1.00 0.00 C ATOM 293 CG ASP A 22 0.260 -8.430 3.228 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.345 -7.944 4.344 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.692 -9.085 2.840 1.00 0.00 O ATOM 0 H ASP A 22 3.182 -6.119 1.667 1.00 0.00 H new ATOM 0 HA ASP A 22 2.437 -7.724 4.095 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.128 -7.499 1.482 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.676 -9.141 1.758 1.00 0.00 H new ATOM 300 N LEU A 23 4.867 -8.478 3.520 1.00 0.00 N ATOM 301 CA LEU A 23 6.093 -9.281 3.248 1.00 0.00 C ATOM 302 C LEU A 23 5.692 -10.686 2.794 1.00 0.00 C ATOM 303 O LEU A 23 4.817 -11.307 3.363 1.00 0.00 O ATOM 304 CB LEU A 23 6.933 -9.376 4.523 1.00 0.00 C ATOM 305 CG LEU A 23 8.089 -8.378 4.448 1.00 0.00 C ATOM 306 CD1 LEU A 23 7.554 -7.008 4.027 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.752 -8.264 5.823 1.00 0.00 C ATOM 0 H LEU A 23 4.892 -7.924 4.376 1.00 0.00 H new ATOM 0 HA LEU A 23 6.677 -8.799 2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.314 -9.167 5.395 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.320 -10.388 4.642 1.00 0.00 H new ATOM 0 HG LEU A 23 8.820 -8.723 3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.378 -6.296 3.974 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.079 -7.088 3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.823 -6.662 4.758 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.576 -7.553 5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.020 -7.918 6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.133 -9.240 6.125 1.00 0.00 H new ATOM 319 N GLY A 24 6.326 -11.193 1.772 1.00 0.00 N ATOM 320 CA GLY A 24 5.982 -12.557 1.283 1.00 0.00 C ATOM 321 C GLY A 24 5.208 -12.449 -0.032 1.00 0.00 C ATOM 322 O GLY A 24 5.661 -12.893 -1.068 1.00 0.00 O ATOM 0 H GLY A 24 7.068 -10.721 1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.890 -13.141 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.383 -13.081 2.028 1.00 0.00 H new ATOM 326 N SER A 25 4.042 -11.862 0.001 1.00 0.00 N ATOM 327 CA SER A 25 3.241 -11.725 -1.248 1.00 0.00 C ATOM 328 C SER A 25 1.793 -11.384 -0.891 1.00 0.00 C ATOM 329 O SER A 25 1.246 -11.887 0.071 1.00 0.00 O ATOM 330 CB SER A 25 3.276 -13.043 -2.023 1.00 0.00 C ATOM 331 OG SER A 25 2.069 -13.188 -2.758 1.00 0.00 O ATOM 0 H SER A 25 3.610 -11.472 0.839 1.00 0.00 H new ATOM 0 HA SER A 25 3.661 -10.929 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.131 -13.058 -2.699 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.399 -13.879 -1.335 1.00 0.00 H new ATOM 0 HG SER A 25 2.089 -14.031 -3.257 1.00 0.00 H new ATOM 337 N CYS A 26 1.168 -10.533 -1.657 1.00 0.00 N ATOM 338 CA CYS A 26 -0.245 -10.161 -1.360 1.00 0.00 C ATOM 339 C CYS A 26 -1.042 -11.420 -1.012 1.00 0.00 C ATOM 340 O CYS A 26 -0.918 -12.443 -1.658 1.00 0.00 O ATOM 341 CB CYS A 26 -0.864 -9.490 -2.588 1.00 0.00 C ATOM 342 SG CYS A 26 -0.520 -7.710 -2.541 1.00 0.00 S ATOM 0 H CYS A 26 1.574 -10.079 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.269 -9.471 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.455 -9.926 -3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.940 -9.663 -2.607 1.00 0.00 H new ATOM 347 N ASN A 27 -1.858 -11.356 0.004 1.00 0.00 N ATOM 348 CA ASN A 27 -2.660 -12.550 0.392 1.00 0.00 C ATOM 349 C ASN A 27 -4.125 -12.328 0.012 1.00 0.00 C ATOM 350 O ASN A 27 -4.499 -11.275 -0.466 1.00 0.00 O ATOM 351 CB ASN A 27 -2.552 -12.768 1.902 1.00 0.00 C ATOM 352 CG ASN A 27 -1.884 -14.116 2.179 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.951 -14.495 1.500 1.00 0.00 O ATOM 354 ND2 ASN A 27 -2.326 -14.861 3.155 1.00 0.00 N ATOM 0 H ASN A 27 -2.004 -10.528 0.582 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.279 -13.428 -0.130 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.973 -11.964 2.355 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.543 -12.742 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.888 -15.762 3.348 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.110 -14.543 3.725 1.00 0.00 H new ATOM 361 N ALA A 28 -4.957 -13.310 0.224 1.00 0.00 N ATOM 362 CA ALA A 28 -6.398 -13.154 -0.124 1.00 0.00 C ATOM 363 C ALA A 28 -7.018 -12.061 0.748 1.00 0.00 C ATOM 364 O ALA A 28 -6.866 -12.055 1.954 1.00 0.00 O ATOM 365 CB ALA A 28 -7.128 -14.476 0.121 1.00 0.00 C ATOM 0 H ALA A 28 -4.702 -14.213 0.623 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.490 -12.877 -1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.182 -14.362 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.687 -15.256 -0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.036 -14.753 1.171 1.00 0.00 H new ATOM 371 N GLY A 29 -7.715 -11.135 0.149 1.00 0.00 N ATOM 372 CA GLY A 29 -8.344 -10.042 0.945 1.00 0.00 C ATOM 373 C GLY A 29 -7.573 -8.741 0.725 1.00 0.00 C ATOM 374 O GLY A 29 -8.051 -7.665 1.028 1.00 0.00 O ATOM 0 H GLY A 29 -7.876 -11.087 -0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.385 -9.915 0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.344 -10.302 2.003 1.00 0.00 H new ATOM 378 N TRP A 30 -6.382 -8.827 0.198 1.00 0.00 N ATOM 379 CA TRP A 30 -5.581 -7.594 -0.042 1.00 0.00 C ATOM 380 C TRP A 30 -5.255 -7.480 -1.532 1.00 0.00 C ATOM 381 O TRP A 30 -5.357 -8.437 -2.274 1.00 0.00 O ATOM 382 CB TRP A 30 -4.281 -7.666 0.761 1.00 0.00 C ATOM 383 CG TRP A 30 -4.600 -7.761 2.218 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.881 -8.908 2.878 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.674 -6.693 3.205 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.123 -8.611 4.208 1.00 0.00 N ATOM 387 CE2 TRP A 30 -5.007 -7.258 4.458 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.485 -5.300 3.135 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -5.149 -6.471 5.602 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.628 -4.505 4.284 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.958 -5.090 5.515 1.00 0.00 C ATOM 0 H TRP A 30 -5.929 -9.699 -0.077 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.154 -6.721 0.272 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.696 -8.531 0.449 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.672 -6.783 0.568 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.912 -9.894 2.439 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.358 -9.306 4.916 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.229 -4.840 2.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.405 -6.926 6.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -4.483 -3.437 4.219 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -5.064 -4.473 6.395 1.00 0.00 H new ATOM 402 N GLU A 31 -4.862 -6.318 -1.976 1.00 0.00 N ATOM 403 CA GLU A 31 -4.530 -6.145 -3.420 1.00 0.00 C ATOM 404 C GLU A 31 -3.376 -5.151 -3.563 1.00 0.00 C ATOM 405 O GLU A 31 -3.463 -4.020 -3.127 1.00 0.00 O ATOM 406 CB GLU A 31 -5.759 -5.616 -4.163 1.00 0.00 C ATOM 407 CG GLU A 31 -5.351 -5.152 -5.563 1.00 0.00 C ATOM 408 CD GLU A 31 -4.591 -6.275 -6.271 1.00 0.00 C ATOM 409 OE1 GLU A 31 -5.112 -7.377 -6.321 1.00 0.00 O ATOM 410 OE2 GLU A 31 -3.501 -6.013 -6.753 1.00 0.00 O ATOM 0 H GLU A 31 -4.756 -5.481 -1.403 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.234 -7.104 -3.844 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.517 -6.396 -4.234 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.203 -4.789 -3.610 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.235 -4.877 -6.139 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.726 -4.262 -5.495 1.00 0.00 H new ATOM 417 N LYS A 32 -2.297 -5.565 -4.173 1.00 0.00 N ATOM 418 CA LYS A 32 -1.134 -4.647 -4.351 1.00 0.00 C ATOM 419 C LYS A 32 -1.645 -3.262 -4.750 1.00 0.00 C ATOM 420 O LYS A 32 -2.690 -3.131 -5.355 1.00 0.00 O ATOM 421 CB LYS A 32 -0.220 -5.195 -5.452 1.00 0.00 C ATOM 422 CG LYS A 32 0.791 -4.124 -5.872 1.00 0.00 C ATOM 423 CD LYS A 32 1.507 -4.573 -7.147 1.00 0.00 C ATOM 424 CE LYS A 32 0.754 -4.043 -8.368 1.00 0.00 C ATOM 425 NZ LYS A 32 1.730 -3.543 -9.378 1.00 0.00 N ATOM 0 H LYS A 32 -2.171 -6.502 -4.557 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.574 -4.574 -3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.304 -6.081 -5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.816 -5.502 -6.312 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.282 -3.175 -6.042 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.515 -3.959 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.532 -4.204 -7.150 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.560 -5.661 -7.183 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.140 -4.833 -8.801 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.079 -3.241 -8.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.602 -2.519 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.698 -3.732 -9.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.572 -4.029 -10.284 1.00 0.00 H new ATOM 439 N CYS A 33 -0.927 -2.226 -4.414 1.00 0.00 N ATOM 440 CA CYS A 33 -1.400 -0.859 -4.780 1.00 0.00 C ATOM 441 C CYS A 33 -0.234 -0.016 -5.304 1.00 0.00 C ATOM 442 O CYS A 33 -0.395 1.146 -5.621 1.00 0.00 O ATOM 443 CB CYS A 33 -2.013 -0.183 -3.551 1.00 0.00 C ATOM 444 SG CYS A 33 -0.705 0.269 -2.385 1.00 0.00 S ATOM 0 H CYS A 33 -0.043 -2.264 -3.907 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.153 -0.943 -5.564 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.568 0.706 -3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.724 -0.855 -3.071 1.00 0.00 H new ATOM 449 N ALA A 34 0.937 -0.583 -5.399 1.00 0.00 N ATOM 450 CA ALA A 34 2.100 0.202 -5.903 1.00 0.00 C ATOM 451 C ALA A 34 2.959 -0.677 -6.814 1.00 0.00 C ATOM 452 O ALA A 34 3.500 -1.680 -6.392 1.00 0.00 O ATOM 453 CB ALA A 34 2.941 0.683 -4.719 1.00 0.00 C ATOM 0 H ALA A 34 1.139 -1.552 -5.151 1.00 0.00 H new ATOM 0 HA ALA A 34 1.738 1.062 -6.467 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.792 1.257 -5.086 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.331 1.313 -4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.300 -0.177 -4.155 1.00 0.00 H new ATOM 459 N SER A 35 3.097 -0.307 -8.059 1.00 0.00 N ATOM 460 CA SER A 35 3.930 -1.121 -8.987 1.00 0.00 C ATOM 461 C SER A 35 5.235 -1.495 -8.285 1.00 0.00 C ATOM 462 O SER A 35 6.179 -0.730 -8.256 1.00 0.00 O ATOM 463 CB SER A 35 4.241 -0.309 -10.246 1.00 0.00 C ATOM 464 OG SER A 35 3.415 -0.760 -11.311 1.00 0.00 O ATOM 0 H SER A 35 2.669 0.522 -8.472 1.00 0.00 H new ATOM 0 HA SER A 35 3.390 -2.025 -9.269 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.069 0.751 -10.061 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.292 -0.419 -10.514 1.00 0.00 H new ATOM 0 HG SER A 35 3.610 -0.241 -12.119 1.00 0.00 H new ATOM 470 N TYR A 36 5.292 -2.662 -7.707 1.00 0.00 N ATOM 471 CA TYR A 36 6.531 -3.078 -6.994 1.00 0.00 C ATOM 472 C TYR A 36 6.830 -2.067 -5.888 1.00 0.00 C ATOM 473 O TYR A 36 7.769 -1.300 -5.972 1.00 0.00 O ATOM 474 CB TYR A 36 7.702 -3.129 -7.974 1.00 0.00 C ATOM 475 CG TYR A 36 8.790 -4.008 -7.405 1.00 0.00 C ATOM 476 CD1 TYR A 36 8.465 -5.249 -6.845 1.00 0.00 C ATOM 477 CD2 TYR A 36 10.123 -3.583 -7.439 1.00 0.00 C ATOM 478 CE1 TYR A 36 9.474 -6.065 -6.318 1.00 0.00 C ATOM 479 CE2 TYR A 36 11.132 -4.399 -6.912 1.00 0.00 C ATOM 480 CZ TYR A 36 10.807 -5.640 -6.352 1.00 0.00 C ATOM 481 OH TYR A 36 11.801 -6.444 -5.832 1.00 0.00 O ATOM 0 H TYR A 36 4.535 -3.345 -7.698 1.00 0.00 H new ATOM 0 HA TYR A 36 6.389 -4.068 -6.561 1.00 0.00 H new ATOM 0 HB2 TYR A 36 7.369 -3.519 -8.936 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.086 -2.125 -8.152 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.436 -5.577 -6.819 1.00 0.00 H new ATOM 0 HD2 TYR A 36 10.374 -2.626 -7.872 1.00 0.00 H new ATOM 0 HE1 TYR A 36 9.223 -7.022 -5.885 1.00 0.00 H new ATOM 0 HE2 TYR A 36 12.161 -4.071 -6.938 1.00 0.00 H new ATOM 0 HH TYR A 36 11.458 -6.924 -5.049 1.00 0.00 H new ATOM 491 N TYR A 37 6.031 -2.060 -4.855 1.00 0.00 N ATOM 492 CA TYR A 37 6.248 -1.103 -3.732 1.00 0.00 C ATOM 493 C TYR A 37 7.747 -0.973 -3.445 1.00 0.00 C ATOM 494 O TYR A 37 8.435 -0.172 -4.046 1.00 0.00 O ATOM 495 CB TYR A 37 5.527 -1.628 -2.488 1.00 0.00 C ATOM 496 CG TYR A 37 5.971 -0.850 -1.274 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.151 0.535 -1.357 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.198 -1.515 -0.064 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.559 1.256 -0.229 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.605 -0.795 1.065 1.00 0.00 C ATOM 501 CZ TYR A 37 6.786 0.591 0.982 1.00 0.00 C ATOM 502 OH TYR A 37 7.189 1.302 2.095 1.00 0.00 O ATOM 0 H TYR A 37 5.231 -2.682 -4.740 1.00 0.00 H new ATOM 0 HA TYR A 37 5.854 -0.123 -4.001 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.448 -1.536 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.743 -2.688 -2.351 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.975 1.048 -2.291 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.059 -2.584 -0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.699 2.325 -0.293 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.779 -1.308 1.999 1.00 0.00 H new ATOM 0 HH TYR A 37 7.301 0.689 2.852 1.00 0.00 H new ATOM 512 N THR A 38 8.260 -1.757 -2.538 1.00 0.00 N ATOM 513 CA THR A 38 9.712 -1.678 -2.224 1.00 0.00 C ATOM 514 C THR A 38 10.457 -2.718 -3.077 1.00 0.00 C ATOM 515 O THR A 38 10.292 -2.762 -4.279 1.00 0.00 O ATOM 516 CB THR A 38 9.914 -1.941 -0.726 1.00 0.00 C ATOM 517 OG1 THR A 38 11.294 -1.836 -0.401 1.00 0.00 O ATOM 518 CG2 THR A 38 9.399 -3.337 -0.369 1.00 0.00 C ATOM 0 H THR A 38 7.736 -2.448 -2.001 1.00 0.00 H new ATOM 0 HA THR A 38 10.107 -0.689 -2.455 1.00 0.00 H new ATOM 0 HB THR A 38 9.356 -1.200 -0.154 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.418 -2.003 0.557 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.545 -3.517 0.696 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.337 -3.405 -0.606 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.947 -4.085 -0.942 1.00 0.00 H new ATOM 526 N ILE A 39 11.259 -3.564 -2.484 1.00 0.00 N ATOM 527 CA ILE A 39 11.975 -4.588 -3.289 1.00 0.00 C ATOM 528 C ILE A 39 11.547 -5.974 -2.808 1.00 0.00 C ATOM 529 O ILE A 39 11.991 -6.986 -3.312 1.00 0.00 O ATOM 530 CB ILE A 39 13.485 -4.422 -3.104 1.00 0.00 C ATOM 531 CG1 ILE A 39 13.962 -3.196 -3.884 1.00 0.00 C ATOM 532 CG2 ILE A 39 14.204 -5.667 -3.625 1.00 0.00 C ATOM 533 CD1 ILE A 39 13.794 -3.448 -5.384 1.00 0.00 C ATOM 0 H ILE A 39 11.446 -3.587 -1.482 1.00 0.00 H new ATOM 0 HA ILE A 39 11.732 -4.470 -4.345 1.00 0.00 H new ATOM 0 HB ILE A 39 13.708 -4.290 -2.045 1.00 0.00 H new ATOM 0 HG12 ILE A 39 13.390 -2.317 -3.586 1.00 0.00 H new ATOM 0 HG13 ILE A 39 15.007 -2.989 -3.654 1.00 0.00 H new ATOM 0 HG21 ILE A 39 15.279 -5.548 -3.493 1.00 0.00 H new ATOM 0 HG22 ILE A 39 13.865 -6.542 -3.070 1.00 0.00 H new ATOM 0 HG23 ILE A 39 13.981 -5.800 -4.684 1.00 0.00 H new ATOM 0 HD11 ILE A 39 14.134 -2.574 -5.940 1.00 0.00 H new ATOM 0 HD12 ILE A 39 14.385 -4.316 -5.676 1.00 0.00 H new ATOM 0 HD13 ILE A 39 12.743 -3.633 -5.606 1.00 0.00 H new ATOM 545 N ILE A 40 10.687 -6.024 -1.828 1.00 0.00 N ATOM 546 CA ILE A 40 10.226 -7.333 -1.301 1.00 0.00 C ATOM 547 C ILE A 40 8.750 -7.218 -0.903 1.00 0.00 C ATOM 548 O ILE A 40 8.204 -8.065 -0.225 1.00 0.00 O ATOM 549 CB ILE A 40 11.073 -7.696 -0.078 1.00 0.00 C ATOM 550 CG1 ILE A 40 12.481 -8.085 -0.534 1.00 0.00 C ATOM 551 CG2 ILE A 40 10.438 -8.870 0.659 1.00 0.00 C ATOM 552 CD1 ILE A 40 12.424 -9.417 -1.285 1.00 0.00 C ATOM 0 H ILE A 40 10.283 -5.207 -1.369 1.00 0.00 H new ATOM 0 HA ILE A 40 10.333 -8.109 -2.059 1.00 0.00 H new ATOM 0 HB ILE A 40 11.127 -6.837 0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 40 12.893 -7.309 -1.179 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.144 -8.169 0.327 1.00 0.00 H new ATOM 0 HG21 ILE A 40 11.044 -9.125 1.528 1.00 0.00 H new ATOM 0 HG22 ILE A 40 9.434 -8.596 0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 40 10.381 -9.730 -0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 40 13.427 -9.695 -1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 40 12.029 -10.190 -0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.775 -9.317 -2.155 1.00 0.00 H new ATOM 564 N ALA A 41 8.100 -6.167 -1.323 1.00 0.00 N ATOM 565 CA ALA A 41 6.664 -5.990 -0.967 1.00 0.00 C ATOM 566 C ALA A 41 5.918 -5.323 -2.124 1.00 0.00 C ATOM 567 O ALA A 41 6.507 -4.911 -3.104 1.00 0.00 O ATOM 568 CB ALA A 41 6.558 -5.107 0.276 1.00 0.00 C ATOM 0 H ALA A 41 8.501 -5.425 -1.896 1.00 0.00 H new ATOM 0 HA ALA A 41 6.221 -6.966 -0.769 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.509 -4.975 0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.084 -5.581 1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.006 -4.135 0.071 1.00 0.00 H new ATOM 574 N ASP A 42 4.622 -5.209 -2.011 1.00 0.00 N ATOM 575 CA ASP A 42 3.826 -4.566 -3.093 1.00 0.00 C ATOM 576 C ASP A 42 2.735 -3.695 -2.465 1.00 0.00 C ATOM 577 O ASP A 42 1.754 -3.357 -3.097 1.00 0.00 O ATOM 578 CB ASP A 42 3.178 -5.647 -3.960 1.00 0.00 C ATOM 579 CG ASP A 42 3.840 -5.662 -5.339 1.00 0.00 C ATOM 580 OD1 ASP A 42 4.879 -5.039 -5.482 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.296 -6.296 -6.229 1.00 0.00 O ATOM 0 H ASP A 42 4.079 -5.535 -1.212 1.00 0.00 H new ATOM 0 HA ASP A 42 4.478 -3.949 -3.711 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.284 -6.622 -3.484 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.110 -5.456 -4.060 1.00 0.00 H new ATOM 586 N CYS A 43 2.898 -3.337 -1.220 1.00 0.00 N ATOM 587 CA CYS A 43 1.874 -2.498 -0.538 1.00 0.00 C ATOM 588 C CYS A 43 0.485 -3.024 -0.900 1.00 0.00 C ATOM 589 O CYS A 43 -0.115 -2.607 -1.868 1.00 0.00 O ATOM 590 CB CYS A 43 2.019 -1.045 -0.992 1.00 0.00 C ATOM 591 SG CYS A 43 3.333 -0.243 -0.036 1.00 0.00 S ATOM 0 H CYS A 43 3.701 -3.591 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 43 2.011 -2.545 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.253 -1.007 -2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.077 -0.514 -0.854 1.00 0.00 H new ATOM 596 N CYS A 44 -0.024 -3.948 -0.134 1.00 0.00 N ATOM 597 CA CYS A 44 -1.365 -4.515 -0.444 1.00 0.00 C ATOM 598 C CYS A 44 -2.425 -3.845 0.430 1.00 0.00 C ATOM 599 O CYS A 44 -2.410 -3.959 1.638 1.00 0.00 O ATOM 600 CB CYS A 44 -1.349 -6.017 -0.157 1.00 0.00 C ATOM 601 SG CYS A 44 -2.093 -6.913 -1.546 1.00 0.00 S ATOM 0 H CYS A 44 0.431 -4.335 0.693 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.601 -4.338 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.325 -6.356 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.899 -6.228 0.760 1.00 0.00 H new ATOM 606 N ARG A 45 -3.349 -3.151 -0.176 1.00 0.00 N ATOM 607 CA ARG A 45 -4.415 -2.478 0.618 1.00 0.00 C ATOM 608 C ARG A 45 -5.632 -3.400 0.709 1.00 0.00 C ATOM 609 O ARG A 45 -5.982 -4.078 -0.237 1.00 0.00 O ATOM 610 CB ARG A 45 -4.815 -1.170 -0.067 1.00 0.00 C ATOM 611 CG ARG A 45 -5.989 -0.540 0.684 1.00 0.00 C ATOM 612 CD ARG A 45 -6.609 0.567 -0.171 1.00 0.00 C ATOM 613 NE ARG A 45 -7.700 -0.004 -1.008 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.646 0.771 -1.466 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.395 1.445 -0.637 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.841 0.872 -2.752 1.00 0.00 N ATOM 0 H ARG A 45 -3.412 -3.021 -1.186 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.044 -2.261 1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.969 -0.483 -0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.092 -1.360 -1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.737 -1.299 0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.648 -0.131 1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.002 1.358 0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.848 1.020 -0.806 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.708 -1.001 -1.224 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.241 1.366 0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.134 2.050 -0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.255 0.346 -3.400 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.580 1.477 -3.110 1.00 0.00 H new ATOM 630 N LYS A 46 -6.283 -3.433 1.841 1.00 0.00 N ATOM 631 CA LYS A 46 -7.475 -4.313 1.988 1.00 0.00 C ATOM 632 C LYS A 46 -8.466 -4.020 0.859 1.00 0.00 C ATOM 633 O LYS A 46 -9.161 -3.024 0.872 1.00 0.00 O ATOM 634 CB LYS A 46 -8.146 -4.044 3.337 1.00 0.00 C ATOM 635 CG LYS A 46 -8.076 -5.305 4.201 1.00 0.00 C ATOM 636 CD LYS A 46 -9.295 -5.362 5.123 1.00 0.00 C ATOM 637 CE LYS A 46 -9.575 -6.815 5.508 1.00 0.00 C ATOM 638 NZ LYS A 46 -10.961 -7.180 5.099 1.00 0.00 N ATOM 0 H LYS A 46 -6.040 -2.889 2.669 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.164 -5.357 1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.651 -3.215 3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -9.185 -3.750 3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.045 -6.191 3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.160 -5.303 4.792 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.116 -4.766 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.163 -4.933 4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.856 -7.476 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.455 -6.947 6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.151 -8.168 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.640 -6.557 5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.060 -7.070 4.070 1.00 0.00 H new ATOM 652 N LYS A 47 -8.535 -4.881 -0.120 1.00 0.00 N ATOM 653 CA LYS A 47 -9.480 -4.653 -1.250 1.00 0.00 C ATOM 654 C LYS A 47 -10.830 -4.188 -0.699 1.00 0.00 C ATOM 655 O LYS A 47 -11.607 -4.972 -0.192 1.00 0.00 O ATOM 656 CB LYS A 47 -9.667 -5.955 -2.029 1.00 0.00 C ATOM 657 CG LYS A 47 -8.606 -6.053 -3.126 1.00 0.00 C ATOM 658 CD LYS A 47 -9.049 -7.073 -4.176 1.00 0.00 C ATOM 659 CE LYS A 47 -8.963 -6.443 -5.568 1.00 0.00 C ATOM 660 NZ LYS A 47 -10.141 -5.556 -5.785 1.00 0.00 N ATOM 0 H LYS A 47 -7.978 -5.733 -0.186 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.076 -3.889 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -9.588 -6.808 -1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -10.664 -5.987 -2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.457 -5.078 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.650 -6.350 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -8.417 -7.959 -4.127 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -10.070 -7.398 -3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.040 -5.870 -5.663 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.935 -7.222 -6.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.083 -5.127 -6.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.015 -6.115 -5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.148 -4.806 -5.065 1.00 0.00 H new ATOM 674 N LYS A 48 -11.115 -2.918 -0.796 1.00 0.00 N ATOM 675 CA LYS A 48 -12.413 -2.404 -0.278 1.00 0.00 C ATOM 676 C LYS A 48 -12.591 -0.945 -0.702 1.00 0.00 C ATOM 677 O LYS A 48 -13.687 -0.509 -0.993 1.00 0.00 O ATOM 678 CB LYS A 48 -12.426 -2.497 1.250 1.00 0.00 C ATOM 679 CG LYS A 48 -13.811 -2.938 1.724 1.00 0.00 C ATOM 680 CD LYS A 48 -13.691 -4.250 2.501 1.00 0.00 C ATOM 681 CE LYS A 48 -14.916 -5.123 2.224 1.00 0.00 C ATOM 682 NZ LYS A 48 -14.878 -5.597 0.812 1.00 0.00 N ATOM 0 H LYS A 48 -10.504 -2.215 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 48 -13.228 -3.002 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.671 -3.207 1.588 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.172 -1.531 1.686 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.253 -2.168 2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.475 -3.069 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.783 -4.776 2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.611 -4.046 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -14.931 -5.974 2.905 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.829 -4.555 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.362 -6.515 0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.357 -4.905 0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.889 -5.702 0.508 1.00 0.00 H new