USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 4 LYS NZ :NH3+ -156:sc= -0.0339 (180deg=-0.307) USER MOD Single : A 13 SER OG : rot 180:sc= 0.211 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 30:sc= -0.136 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.37) USER MOD Single : A 27 TYR OH : rot 88:sc= 0.0276 USER MOD Single : A 29 ASN : amide:sc= -0.0494 K(o=-0.049,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 6.632 -4.480 9.577 1.00 0.00 N ATOM 49 CA LYS A 4 5.658 -3.392 9.620 1.00 0.00 C ATOM 50 C LYS A 4 5.387 -2.883 8.199 1.00 0.00 C ATOM 51 O LYS A 4 6.244 -3.050 7.329 1.00 0.00 O ATOM 52 CB LYS A 4 6.159 -2.280 10.562 1.00 0.00 C ATOM 53 CG LYS A 4 7.525 -1.695 10.152 1.00 0.00 C ATOM 54 CD LYS A 4 8.661 -2.090 11.118 1.00 0.00 C ATOM 55 CE LYS A 4 8.962 -0.954 12.104 1.00 0.00 C ATOM 56 NZ LYS A 4 9.586 0.190 11.408 1.00 0.00 N ATOM 0 HA LYS A 4 4.710 -3.751 10.021 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.422 -1.477 10.588 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.232 -2.678 11.574 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.774 -2.036 9.147 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.452 -0.608 10.110 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.380 -2.989 11.667 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.559 -2.331 10.550 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.040 -0.632 12.588 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.626 -1.314 12.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.138 0.751 12.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.214 -0.161 10.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.845 0.787 10.988 1.00 0.00 H new ATOM 70 N PRO A 5 4.219 -2.273 7.953 1.00 0.00 N ATOM 71 CA PRO A 5 3.918 -1.657 6.669 1.00 0.00 C ATOM 72 C PRO A 5 4.715 -0.357 6.495 1.00 0.00 C ATOM 73 O PRO A 5 4.819 0.447 7.422 1.00 0.00 O ATOM 74 CB PRO A 5 2.407 -1.421 6.674 1.00 0.00 C ATOM 75 CG PRO A 5 1.995 -1.421 8.152 1.00 0.00 C ATOM 76 CD PRO A 5 3.142 -2.077 8.910 1.00 0.00 C ATOM 0 HA PRO A 5 4.204 -2.288 5.827 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.157 -0.473 6.197 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.886 -2.203 6.122 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.823 -0.406 8.509 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.066 -1.972 8.298 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.469 -1.447 9.737 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.828 -3.029 9.339 1.00 0.00 H new ATOM 84 N GLU A 6 5.294 -0.169 5.302 1.00 0.00 N ATOM 85 CA GLU A 6 6.054 1.035 4.964 1.00 0.00 C ATOM 86 C GLU A 6 5.159 2.279 5.029 1.00 0.00 C ATOM 87 O GLU A 6 3.975 2.207 4.730 1.00 0.00 O ATOM 88 CB GLU A 6 6.661 0.899 3.555 1.00 0.00 C ATOM 89 CG GLU A 6 7.976 1.689 3.382 1.00 0.00 C ATOM 90 CD GLU A 6 9.147 0.759 2.977 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.091 0.217 1.846 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.069 0.555 3.815 1.00 0.00 O ATOM 0 H GLU A 6 5.247 -0.851 4.545 1.00 0.00 H new ATOM 0 HA GLU A 6 6.858 1.148 5.691 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.847 -0.155 3.347 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.936 1.246 2.819 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.842 2.459 2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.221 2.199 4.314 1.00 0.00 H new ATOM 99 N ALA A 7 5.746 3.413 5.392 1.00 0.00 N ATOM 100 CA ALA A 7 5.024 4.675 5.456 1.00 0.00 C ATOM 101 C ALA A 7 6.021 5.828 5.275 1.00 0.00 C ATOM 102 O ALA A 7 7.115 5.768 5.847 1.00 0.00 O ATOM 103 CB ALA A 7 4.286 4.771 6.800 1.00 0.00 C ATOM 0 H ALA A 7 6.731 3.483 5.649 1.00 0.00 H new ATOM 0 HA ALA A 7 4.281 4.735 4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.744 5.715 6.851 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.582 3.944 6.888 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.008 4.722 7.616 1.00 0.00 H new ATOM 109 N PRO A 8 5.675 6.860 4.487 1.00 0.00 N ATOM 110 CA PRO A 8 6.498 8.055 4.374 1.00 0.00 C ATOM 111 C PRO A 8 6.525 8.827 5.704 1.00 0.00 C ATOM 112 O PRO A 8 5.632 8.679 6.539 1.00 0.00 O ATOM 113 CB PRO A 8 5.892 8.855 3.221 1.00 0.00 C ATOM 114 CG PRO A 8 4.461 8.330 3.057 1.00 0.00 C ATOM 115 CD PRO A 8 4.407 7.004 3.793 1.00 0.00 C ATOM 0 HA PRO A 8 7.544 7.829 4.166 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.894 9.922 3.442 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.467 8.718 2.305 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.739 9.034 3.471 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.213 8.200 2.004 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.576 6.986 4.498 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.252 6.181 3.096 1.00 0.00 H new ATOM 123 N GLY A 9 7.566 9.646 5.897 1.00 0.00 N ATOM 124 CA GLY A 9 7.706 10.545 7.045 1.00 0.00 C ATOM 125 C GLY A 9 6.701 11.708 7.008 1.00 0.00 C ATOM 126 O GLY A 9 5.655 11.628 6.370 1.00 0.00 O ATOM 0 H GLY A 9 8.349 9.702 5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.567 9.978 7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.720 10.945 7.067 1.00 0.00 H new ATOM 130 N GLU A 10 7.033 12.828 7.658 1.00 0.00 N ATOM 131 CA GLU A 10 6.231 14.081 7.659 1.00 0.00 C ATOM 132 C GLU A 10 6.161 14.794 6.285 1.00 0.00 C ATOM 133 O GLU A 10 5.900 15.991 6.204 1.00 0.00 O ATOM 134 CB GLU A 10 6.734 14.990 8.811 1.00 0.00 C ATOM 135 CG GLU A 10 5.828 14.939 10.065 1.00 0.00 C ATOM 136 CD GLU A 10 4.854 16.124 10.248 1.00 0.00 C ATOM 137 OE1 GLU A 10 5.278 17.299 10.108 1.00 0.00 O ATOM 138 OE2 GLU A 10 3.694 15.866 10.646 1.00 0.00 O ATOM 0 H GLU A 10 7.885 12.902 8.215 1.00 0.00 H new ATOM 0 HA GLU A 10 5.189 13.821 7.843 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.745 14.690 9.088 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.793 16.018 8.455 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.246 14.018 10.030 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.466 14.880 10.947 1.00 0.00 H new ATOM 145 N ASP A 11 6.346 14.052 5.189 1.00 0.00 N ATOM 146 CA ASP A 11 6.369 14.497 3.799 1.00 0.00 C ATOM 147 C ASP A 11 5.665 13.441 2.932 1.00 0.00 C ATOM 148 O ASP A 11 6.295 12.489 2.461 1.00 0.00 O ATOM 149 CB ASP A 11 7.821 14.709 3.325 1.00 0.00 C ATOM 150 CG ASP A 11 8.398 16.095 3.631 1.00 0.00 C ATOM 151 OD1 ASP A 11 8.268 16.980 2.744 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.052 16.254 4.687 1.00 0.00 O ATOM 0 H ASP A 11 6.495 13.045 5.260 1.00 0.00 H new ATOM 0 HA ASP A 11 5.847 15.450 3.709 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.455 13.955 3.792 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.866 14.541 2.249 1.00 0.00 H new ATOM 157 N ALA A 12 4.348 13.586 2.762 1.00 0.00 N ATOM 158 CA ALA A 12 3.524 12.746 1.897 1.00 0.00 C ATOM 159 C ALA A 12 2.132 13.357 1.740 1.00 0.00 C ATOM 160 O ALA A 12 1.403 13.526 2.719 1.00 0.00 O ATOM 161 CB ALA A 12 3.439 11.325 2.466 1.00 0.00 C ATOM 0 H ALA A 12 3.813 14.313 3.237 1.00 0.00 H new ATOM 0 HA ALA A 12 3.985 12.691 0.911 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.822 10.708 1.813 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.440 10.898 2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.994 11.357 3.461 1.00 0.00 H new ATOM 167 N SER A 13 1.788 13.709 0.502 1.00 0.00 N ATOM 168 CA SER A 13 0.477 14.259 0.153 1.00 0.00 C ATOM 169 C SER A 13 -0.665 13.256 0.437 1.00 0.00 C ATOM 170 O SER A 13 -0.407 12.061 0.639 1.00 0.00 O ATOM 171 CB SER A 13 0.501 14.717 -1.316 1.00 0.00 C ATOM 172 OG SER A 13 -0.084 13.751 -2.172 1.00 0.00 O ATOM 0 H SER A 13 2.417 13.620 -0.296 1.00 0.00 H new ATOM 0 HA SER A 13 0.272 15.123 0.786 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.034 15.662 -1.412 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.530 14.901 -1.624 1.00 0.00 H new ATOM 0 HG SER A 13 -0.054 14.073 -3.097 1.00 0.00 H new ATOM 178 N PRO A 14 -1.944 13.682 0.366 1.00 0.00 N ATOM 179 CA PRO A 14 -3.068 12.770 0.552 1.00 0.00 C ATOM 180 C PRO A 14 -3.160 11.708 -0.559 1.00 0.00 C ATOM 181 O PRO A 14 -3.818 10.693 -0.364 1.00 0.00 O ATOM 182 CB PRO A 14 -4.313 13.656 0.629 1.00 0.00 C ATOM 183 CG PRO A 14 -3.926 14.970 -0.053 1.00 0.00 C ATOM 184 CD PRO A 14 -2.399 14.987 -0.077 1.00 0.00 C ATOM 0 HA PRO A 14 -2.950 12.183 1.463 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.159 13.188 0.126 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.611 13.824 1.664 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.334 15.023 -1.062 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.319 15.826 0.495 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.033 15.201 -1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.013 15.770 0.576 1.00 0.00 H new ATOM 192 N GLU A 15 -2.472 11.902 -1.699 1.00 0.00 N ATOM 193 CA GLU A 15 -2.383 10.889 -2.756 1.00 0.00 C ATOM 194 C GLU A 15 -1.497 9.705 -2.342 1.00 0.00 C ATOM 195 O GLU A 15 -1.786 8.563 -2.693 1.00 0.00 O ATOM 196 CB GLU A 15 -1.856 11.518 -4.068 1.00 0.00 C ATOM 197 CG GLU A 15 -2.799 11.269 -5.264 1.00 0.00 C ATOM 198 CD GLU A 15 -2.065 10.848 -6.548 1.00 0.00 C ATOM 199 OE1 GLU A 15 -1.432 11.739 -7.151 1.00 0.00 O ATOM 200 OE2 GLU A 15 -2.182 9.657 -6.937 1.00 0.00 O ATOM 0 H GLU A 15 -1.966 12.762 -1.909 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.390 10.506 -2.923 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.729 12.591 -3.927 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.872 11.108 -4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.517 10.494 -4.995 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.369 12.177 -5.462 1.00 0.00 H new ATOM 207 N GLU A 16 -0.438 9.951 -1.556 1.00 0.00 N ATOM 208 CA GLU A 16 0.459 8.898 -1.100 1.00 0.00 C ATOM 209 C GLU A 16 -0.254 7.955 -0.120 1.00 0.00 C ATOM 210 O GLU A 16 -0.023 6.757 -0.130 1.00 0.00 O ATOM 211 CB GLU A 16 1.726 9.513 -0.478 1.00 0.00 C ATOM 212 CG GLU A 16 3.005 8.770 -0.919 1.00 0.00 C ATOM 213 CD GLU A 16 4.268 9.635 -1.056 1.00 0.00 C ATOM 214 OE1 GLU A 16 4.197 10.859 -0.793 1.00 0.00 O ATOM 215 OE2 GLU A 16 5.295 9.045 -1.455 1.00 0.00 O ATOM 0 H GLU A 16 -0.187 10.882 -1.225 1.00 0.00 H new ATOM 0 HA GLU A 16 0.762 8.299 -1.959 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.799 10.562 -0.765 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.647 9.485 0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.207 7.976 -0.200 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.811 8.289 -1.878 1.00 0.00 H new ATOM 222 N LEU A 17 -1.209 8.463 0.662 1.00 0.00 N ATOM 223 CA LEU A 17 -2.032 7.614 1.519 1.00 0.00 C ATOM 224 C LEU A 17 -2.810 6.555 0.709 1.00 0.00 C ATOM 225 O LEU A 17 -2.899 5.393 1.112 1.00 0.00 O ATOM 226 CB LEU A 17 -2.980 8.499 2.331 1.00 0.00 C ATOM 227 CG LEU A 17 -3.306 7.863 3.699 1.00 0.00 C ATOM 228 CD1 LEU A 17 -2.541 8.586 4.812 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.812 7.900 3.974 1.00 0.00 C ATOM 0 H LEU A 17 -1.430 9.457 0.718 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.380 7.062 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.527 9.479 2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.902 8.657 1.772 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.992 6.819 3.676 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.778 8.129 5.773 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.470 8.507 4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.830 9.637 4.829 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.016 7.446 4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.156 8.934 3.978 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.338 7.346 3.196 1.00 0.00 H new ATOM 241 N SER A 18 -3.320 6.920 -0.469 1.00 0.00 N ATOM 242 CA SER A 18 -3.975 5.979 -1.388 1.00 0.00 C ATOM 243 C SER A 18 -3.000 4.939 -1.961 1.00 0.00 C ATOM 244 O SER A 18 -3.413 3.821 -2.270 1.00 0.00 O ATOM 245 CB SER A 18 -4.672 6.746 -2.533 1.00 0.00 C ATOM 246 OG SER A 18 -5.446 7.821 -2.037 1.00 0.00 O ATOM 0 H SER A 18 -3.292 7.879 -0.816 1.00 0.00 H new ATOM 0 HA SER A 18 -4.720 5.434 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.923 7.125 -3.228 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.311 6.064 -3.094 1.00 0.00 H new ATOM 0 HG SER A 18 -5.874 8.289 -2.785 1.00 0.00 H new ATOM 252 N ARG A 19 -1.700 5.266 -2.030 1.00 0.00 N ATOM 253 CA ARG A 19 -0.621 4.347 -2.439 1.00 0.00 C ATOM 254 C ARG A 19 -0.347 3.277 -1.377 1.00 0.00 C ATOM 255 O ARG A 19 0.036 2.157 -1.710 1.00 0.00 O ATOM 256 CB ARG A 19 0.637 5.167 -2.810 1.00 0.00 C ATOM 257 CG ARG A 19 1.811 5.196 -1.811 1.00 0.00 C ATOM 258 CD ARG A 19 2.829 4.072 -1.999 1.00 0.00 C ATOM 259 NE ARG A 19 4.139 4.508 -1.496 1.00 0.00 N ATOM 260 CZ ARG A 19 5.206 3.743 -1.310 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.166 2.448 -1.524 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.327 4.285 -0.904 1.00 0.00 N ATOM 0 H ARG A 19 -1.360 6.199 -1.798 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.937 3.796 -3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.016 4.784 -3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.323 6.196 -2.985 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.325 6.153 -1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.412 5.142 -0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.502 3.178 -1.467 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.903 3.806 -3.054 1.00 0.00 H new ATOM 0 HE ARG A 19 4.237 5.497 -1.267 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.301 2.010 -1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.000 1.880 -1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.375 5.289 -0.733 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.152 3.703 -0.759 1.00 0.00 H new ATOM 276 N TYR A 20 -0.540 3.626 -0.102 1.00 0.00 N ATOM 277 CA TYR A 20 -0.315 2.747 1.043 1.00 0.00 C ATOM 278 C TYR A 20 -1.343 1.617 1.052 1.00 0.00 C ATOM 279 O TYR A 20 -0.980 0.454 1.136 1.00 0.00 O ATOM 280 CB TYR A 20 -0.379 3.565 2.340 1.00 0.00 C ATOM 281 CG TYR A 20 -0.264 2.742 3.616 1.00 0.00 C ATOM 282 CD1 TYR A 20 -1.358 1.964 4.047 1.00 0.00 C ATOM 283 CD2 TYR A 20 0.908 2.790 4.394 1.00 0.00 C ATOM 284 CE1 TYR A 20 -1.272 1.211 5.216 1.00 0.00 C ATOM 285 CE2 TYR A 20 0.983 2.062 5.588 1.00 0.00 C ATOM 286 CZ TYR A 20 -0.104 1.258 5.994 1.00 0.00 C ATOM 287 OH TYR A 20 -0.048 0.526 7.122 1.00 0.00 O ATOM 0 H TYR A 20 -0.866 4.554 0.167 1.00 0.00 H new ATOM 0 HA TYR A 20 0.675 2.297 0.966 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.422 4.305 2.327 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.320 4.114 2.361 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.269 1.952 3.467 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.748 3.387 4.071 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.102 0.592 5.523 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.872 2.116 6.198 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.602 -0.276 7.020 1.00 0.00 H new ATOM 297 N TYR A 21 -2.634 1.958 0.946 1.00 0.00 N ATOM 298 CA TYR A 21 -3.728 0.983 0.941 1.00 0.00 C ATOM 299 C TYR A 21 -3.549 -0.090 -0.140 1.00 0.00 C ATOM 300 O TYR A 21 -3.802 -1.272 0.099 1.00 0.00 O ATOM 301 CB TYR A 21 -5.057 1.715 0.732 1.00 0.00 C ATOM 302 CG TYR A 21 -5.777 2.098 2.008 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.158 1.099 2.923 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.121 3.445 2.248 1.00 0.00 C ATOM 305 CE1 TYR A 21 -6.877 1.440 4.082 1.00 0.00 C ATOM 306 CE2 TYR A 21 -6.852 3.788 3.400 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.225 2.786 4.322 1.00 0.00 C ATOM 308 OH TYR A 21 -7.925 3.121 5.438 1.00 0.00 O ATOM 0 H TYR A 21 -2.949 2.925 0.861 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.723 0.473 1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.871 2.618 0.151 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.715 1.082 0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.897 0.068 2.734 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.824 4.212 1.548 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.162 0.673 4.787 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.128 4.817 3.579 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.080 4.089 5.449 1.00 0.00 H new ATOM 318 N ALA A 22 -3.094 0.329 -1.326 1.00 0.00 N ATOM 319 CA ALA A 22 -2.753 -0.582 -2.407 1.00 0.00 C ATOM 320 C ALA A 22 -1.503 -1.423 -2.076 1.00 0.00 C ATOM 321 O ALA A 22 -1.506 -2.640 -2.286 1.00 0.00 O ATOM 322 CB ALA A 22 -2.592 0.255 -3.680 1.00 0.00 C ATOM 0 H ALA A 22 -2.954 1.313 -1.557 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.547 -1.314 -2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.335 -0.398 -4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.527 0.771 -3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.799 0.988 -3.535 1.00 0.00 H new ATOM 328 N SER A 23 -0.461 -0.797 -1.503 1.00 0.00 N ATOM 329 CA SER A 23 0.747 -1.476 -1.001 1.00 0.00 C ATOM 330 C SER A 23 0.435 -2.523 0.077 1.00 0.00 C ATOM 331 O SER A 23 1.026 -3.592 0.049 1.00 0.00 O ATOM 332 CB SER A 23 1.770 -0.446 -0.493 1.00 0.00 C ATOM 333 OG SER A 23 2.753 -1.037 0.338 1.00 0.00 O ATOM 0 H SER A 23 -0.434 0.214 -1.373 1.00 0.00 H new ATOM 0 HA SER A 23 1.181 -2.020 -1.840 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.255 0.033 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.251 0.337 0.060 1.00 0.00 H new ATOM 0 HG SER A 23 3.384 -0.350 0.638 1.00 0.00 H new ATOM 339 N LEU A 24 -0.538 -2.274 0.966 1.00 0.00 N ATOM 340 CA LEU A 24 -0.978 -3.223 1.982 1.00 0.00 C ATOM 341 C LEU A 24 -1.314 -4.566 1.346 1.00 0.00 C ATOM 342 O LEU A 24 -0.660 -5.561 1.642 1.00 0.00 O ATOM 343 CB LEU A 24 -2.186 -2.687 2.780 1.00 0.00 C ATOM 344 CG LEU A 24 -1.857 -2.263 4.213 1.00 0.00 C ATOM 345 CD1 LEU A 24 -3.142 -1.780 4.884 1.00 0.00 C ATOM 346 CD2 LEU A 24 -1.262 -3.411 5.053 1.00 0.00 C ATOM 0 H LEU A 24 -1.046 -1.390 0.994 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.155 -3.360 2.683 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.607 -1.834 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.957 -3.457 2.809 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.107 -1.474 4.160 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.925 -1.474 5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.546 -0.933 4.329 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.873 -2.588 4.895 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.048 -3.052 6.060 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.977 -4.232 5.104 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.340 -3.761 4.589 1.00 0.00 H new ATOM 358 N ARG A 25 -2.297 -4.605 0.443 1.00 0.00 N ATOM 359 CA ARG A 25 -2.654 -5.838 -0.269 1.00 0.00 C ATOM 360 C ARG A 25 -1.479 -6.419 -1.047 1.00 0.00 C ATOM 361 O ARG A 25 -1.334 -7.642 -1.119 1.00 0.00 O ATOM 362 CB ARG A 25 -3.841 -5.607 -1.215 1.00 0.00 C ATOM 363 CG ARG A 25 -4.899 -6.715 -1.072 1.00 0.00 C ATOM 364 CD ARG A 25 -6.137 -6.225 -0.294 1.00 0.00 C ATOM 365 NE ARG A 25 -7.356 -6.921 -0.742 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.947 -6.753 -1.925 1.00 0.00 C ATOM 367 NH1 ARG A 25 -7.504 -5.879 -2.799 1.00 0.00 N ATOM 368 NH2 ARG A 25 -8.989 -7.479 -2.253 1.00 0.00 N ATOM 0 H ARG A 25 -2.862 -3.796 0.186 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.940 -6.562 0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.295 -4.639 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.486 -5.572 -2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.203 -7.058 -2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.462 -7.571 -0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.990 -6.393 0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.256 -5.151 -0.434 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.782 -7.585 -0.095 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.688 -5.308 -2.580 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.976 -5.771 -3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.351 -8.176 -1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.438 -7.347 -3.159 1.00 0.00 H new ATOM 382 N HIS A 26 -0.603 -5.565 -1.574 1.00 0.00 N ATOM 383 CA HIS A 26 0.630 -5.976 -2.236 1.00 0.00 C ATOM 384 C HIS A 26 1.607 -6.694 -1.290 1.00 0.00 C ATOM 385 O HIS A 26 2.383 -7.530 -1.737 1.00 0.00 O ATOM 386 CB HIS A 26 1.270 -4.760 -2.919 1.00 0.00 C ATOM 387 CG HIS A 26 1.825 -5.060 -4.289 1.00 0.00 C ATOM 388 ND1 HIS A 26 1.216 -5.849 -5.239 1.00 0.00 N ATOM 389 CD2 HIS A 26 2.981 -4.570 -4.834 1.00 0.00 C ATOM 390 CE1 HIS A 26 2.008 -5.864 -6.321 1.00 0.00 C ATOM 391 NE2 HIS A 26 3.091 -5.099 -6.125 1.00 0.00 N ATOM 0 H HIS A 26 -0.734 -4.554 -1.552 1.00 0.00 H new ATOM 0 HA HIS A 26 0.378 -6.716 -2.996 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.526 -3.968 -3.003 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.072 -4.379 -2.287 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.679 -3.899 -4.356 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.802 -6.416 -7.226 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.848 -4.934 -6.788 1.00 0.00 H new ATOM 398 N TYR A 27 1.520 -6.434 0.020 1.00 0.00 N ATOM 399 CA TYR A 27 2.316 -7.033 1.092 1.00 0.00 C ATOM 400 C TYR A 27 1.833 -8.443 1.447 1.00 0.00 C ATOM 401 O TYR A 27 2.595 -9.410 1.422 1.00 0.00 O ATOM 402 CB TYR A 27 2.224 -6.107 2.315 1.00 0.00 C ATOM 403 CG TYR A 27 3.530 -5.958 3.050 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.448 -4.987 2.616 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.816 -6.772 4.158 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.652 -4.802 3.313 1.00 0.00 C ATOM 407 CE2 TYR A 27 5.011 -6.576 4.878 1.00 0.00 C ATOM 408 CZ TYR A 27 5.927 -5.585 4.456 1.00 0.00 C ATOM 409 OH TYR A 27 7.072 -5.375 5.159 1.00 0.00 O ATOM 0 H TYR A 27 0.848 -5.756 0.380 1.00 0.00 H new ATOM 0 HA TYR A 27 3.349 -7.136 0.760 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.883 -5.123 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.472 -6.496 3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.228 -4.384 1.748 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.123 -7.545 4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.365 -4.064 2.977 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.226 -7.179 5.747 1.00 0.00 H new ATOM 0 HH TYR A 27 6.917 -4.686 5.838 1.00 0.00 H new ATOM 419 N LEU A 28 0.539 -8.591 1.745 1.00 0.00 N ATOM 420 CA LEU A 28 -0.071 -9.905 1.957 1.00 0.00 C ATOM 421 C LEU A 28 -0.003 -10.792 0.711 1.00 0.00 C ATOM 422 O LEU A 28 0.087 -12.000 0.862 1.00 0.00 O ATOM 423 CB LEU A 28 -1.509 -9.821 2.494 1.00 0.00 C ATOM 424 CG LEU A 28 -2.322 -8.580 2.120 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.795 -8.911 1.883 1.00 0.00 C ATOM 426 CD2 LEU A 28 -2.233 -7.507 3.212 1.00 0.00 C ATOM 0 H LEU A 28 -0.110 -7.810 1.845 1.00 0.00 H new ATOM 0 HA LEU A 28 0.532 -10.379 2.732 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.052 -10.699 2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.468 -9.883 3.581 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.889 -8.201 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.335 -8.001 1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.880 -9.631 1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.223 -9.337 2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.821 -6.638 2.917 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.622 -7.907 4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.193 -7.212 3.348 1.00 0.00 H new ATOM 438 N ASN A 29 0.023 -10.217 -0.496 1.00 0.00 N ATOM 439 CA ASN A 29 0.293 -10.955 -1.733 1.00 0.00 C ATOM 440 C ASN A 29 1.787 -11.254 -1.967 1.00 0.00 C ATOM 441 O ASN A 29 2.103 -12.108 -2.792 1.00 0.00 O ATOM 442 CB ASN A 29 -0.301 -10.184 -2.919 1.00 0.00 C ATOM 443 CG ASN A 29 -1.801 -10.415 -3.090 1.00 0.00 C ATOM 444 OD1 ASN A 29 -2.374 -11.376 -2.598 1.00 0.00 O ATOM 445 ND2 ASN A 29 -2.472 -9.569 -3.835 1.00 0.00 N ATOM 0 H ASN A 29 -0.144 -9.221 -0.642 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.185 -11.930 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.116 -9.119 -2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.213 -10.481 -3.833 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.468 -9.715 -4.002 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.998 -8.766 -4.248 1.00 0.00 H new ATOM 452 N LEU A 30 2.691 -10.596 -1.237 1.00 0.00 N ATOM 453 CA LEU A 30 4.138 -10.841 -1.277 1.00 0.00 C ATOM 454 C LEU A 30 4.526 -11.992 -0.348 1.00 0.00 C ATOM 455 O LEU A 30 5.443 -12.741 -0.670 1.00 0.00 O ATOM 456 CB LEU A 30 4.851 -9.501 -0.958 1.00 0.00 C ATOM 457 CG LEU A 30 6.264 -9.608 -0.350 1.00 0.00 C ATOM 458 CD1 LEU A 30 7.300 -10.005 -1.407 1.00 0.00 C ATOM 459 CD2 LEU A 30 6.654 -8.289 0.323 1.00 0.00 C ATOM 0 H LEU A 30 2.431 -9.857 -0.583 1.00 0.00 H new ATOM 0 HA LEU A 30 4.458 -11.168 -2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.917 -8.921 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.224 -8.935 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 30 6.247 -10.394 0.405 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.285 -10.071 -0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.033 -10.972 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.320 -9.254 -2.197 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.654 -8.379 0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.644 -7.487 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.942 -8.061 1.116 1.00 0.00 H new ATOM 471 N VAL A 31 3.829 -12.154 0.788 1.00 0.00 N ATOM 472 CA VAL A 31 4.125 -13.184 1.793 1.00 0.00 C ATOM 473 C VAL A 31 3.045 -14.272 1.846 1.00 0.00 C ATOM 474 O VAL A 31 3.230 -15.274 2.520 1.00 0.00 O ATOM 475 CB VAL A 31 4.380 -12.560 3.187 1.00 0.00 C ATOM 476 CG1 VAL A 31 5.115 -13.540 4.131 1.00 0.00 C ATOM 477 CG2 VAL A 31 5.203 -11.265 3.120 1.00 0.00 C ATOM 0 H VAL A 31 3.034 -11.565 1.036 1.00 0.00 H new ATOM 0 HA VAL A 31 5.047 -13.675 1.481 1.00 0.00 H new ATOM 0 HB VAL A 31 3.388 -12.333 3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.274 -13.063 5.098 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.512 -14.438 4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.078 -13.810 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.349 -10.874 4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.172 -11.473 2.667 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.672 -10.527 2.518 1.00 0.00 H new