USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 Set 1.1: A 1 PHE N :NH3+ 178:sc= 0.279 (180deg=0.18) USER MOD Set 1.2: A 3 HIS :FLIP no HD1:sc= -1.26 F(o=-3.7,f=-0.98) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 77:sc= 0.463 USER MOD Single : A 17 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.38) USER MOD Single : A 21 THR OG1 : rot -98:sc= 0.863 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.931 1.552 0.122 1.00 0.00 N ATOM 2 CA PHE A 1 14.494 2.321 -1.077 1.00 0.00 C ATOM 3 C PHE A 1 13.473 1.501 -1.859 1.00 0.00 C ATOM 4 O PHE A 1 12.386 1.984 -2.175 1.00 0.00 O ATOM 5 CB PHE A 1 15.708 2.617 -1.959 1.00 0.00 C ATOM 6 CG PHE A 1 16.647 3.548 -1.229 1.00 0.00 C ATOM 7 CD1 PHE A 1 16.460 4.934 -1.307 1.00 0.00 C ATOM 8 CD2 PHE A 1 17.702 3.025 -0.473 1.00 0.00 C ATOM 9 CE1 PHE A 1 17.329 5.795 -0.629 1.00 0.00 C ATOM 10 CE2 PHE A 1 18.573 3.888 0.204 1.00 0.00 C ATOM 11 CZ PHE A 1 18.386 5.273 0.126 1.00 0.00 C ATOM 0 H1 PHE A 1 15.652 2.095 0.639 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.114 1.383 0.743 1.00 0.00 H new ATOM 0 H3 PHE A 1 15.332 0.640 -0.177 1.00 0.00 H new ATOM 0 HA PHE A 1 14.038 3.261 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 1 16.222 1.690 -2.211 1.00 0.00 H new ATOM 0 HB3 PHE A 1 15.387 3.069 -2.897 1.00 0.00 H new ATOM 0 HD1 PHE A 1 15.645 5.337 -1.890 1.00 0.00 H new ATOM 0 HD2 PHE A 1 17.845 1.956 -0.412 1.00 0.00 H new ATOM 0 HE1 PHE A 1 17.184 6.864 -0.688 1.00 0.00 H new ATOM 0 HE2 PHE A 1 19.389 3.485 0.786 1.00 0.00 H new ATOM 0 HZ PHE A 1 19.057 5.939 0.648 1.00 0.00 H new ATOM 23 N PHE A 2 13.829 0.258 -2.165 1.00 0.00 N ATOM 24 CA PHE A 2 12.932 -0.620 -2.905 1.00 0.00 C ATOM 25 C PHE A 2 11.750 -1.031 -2.033 1.00 0.00 C ATOM 26 O PHE A 2 10.594 -0.954 -2.454 1.00 0.00 O ATOM 27 CB PHE A 2 13.688 -1.865 -3.374 1.00 0.00 C ATOM 28 CG PHE A 2 12.814 -2.662 -4.315 1.00 0.00 C ATOM 29 CD1 PHE A 2 12.631 -2.228 -5.633 1.00 0.00 C ATOM 30 CD2 PHE A 2 12.189 -3.834 -3.871 1.00 0.00 C ATOM 31 CE1 PHE A 2 11.823 -2.964 -6.508 1.00 0.00 C ATOM 32 CE2 PHE A 2 11.381 -4.570 -4.745 1.00 0.00 C ATOM 33 CZ PHE A 2 11.198 -4.137 -6.063 1.00 0.00 C ATOM 0 H PHE A 2 14.725 -0.161 -1.914 1.00 0.00 H new ATOM 0 HA PHE A 2 12.556 -0.080 -3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.611 -1.575 -3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.970 -2.477 -2.517 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.114 -1.324 -5.975 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.331 -4.170 -2.854 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.681 -2.628 -7.525 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.898 -5.473 -4.402 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.575 -4.706 -6.737 1.00 0.00 H new ATOM 43 N HIS A 3 12.054 -1.471 -0.817 1.00 0.00 N ATOM 44 CA HIS A 3 11.016 -1.899 0.114 1.00 0.00 C ATOM 45 C HIS A 3 10.064 -0.749 0.425 1.00 0.00 C ATOM 46 O HIS A 3 8.865 -0.955 0.606 1.00 0.00 O ATOM 47 CB HIS A 3 11.647 -2.400 1.413 1.00 0.00 C ATOM 48 CG HIS A 3 12.488 -1.309 2.017 1.00 0.00 C ATOM 49 ND1 HIS A 3 12.187 -0.295 2.890 1.00 0.00 N flip ATOM 50 CD2 HIS A 3 13.837 -1.172 1.729 1.00 0.00 C flip ATOM 51 CE1 HIS A 3 13.328 0.459 3.144 1.00 0.00 C flip ATOM 52 NE2 HIS A 3 14.294 -0.112 2.419 1.00 0.00 N flip ATOM 0 H HIS A 3 13.005 -1.541 -0.454 1.00 0.00 H new ATOM 0 HA HIS A 3 10.454 -2.708 -0.353 1.00 0.00 H new ATOM 0 HB2 HIS A 3 10.869 -2.704 2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 3 12.260 -3.279 1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 3 14.416 -1.802 1.070 1.00 0.00 H new ATOM 0 HE1 HIS A 3 13.414 1.321 3.789 1.00 0.00 H new ATOM 0 HE2 HIS A 3 15.260 0.216 2.392 1.00 0.00 H new ATOM 60 N HIS A 4 10.606 0.464 0.479 1.00 0.00 N ATOM 61 CA HIS A 4 9.791 1.641 0.765 1.00 0.00 C ATOM 62 C HIS A 4 8.806 1.898 -0.372 1.00 0.00 C ATOM 63 O HIS A 4 7.625 2.153 -0.138 1.00 0.00 O ATOM 64 CB HIS A 4 10.691 2.864 0.954 1.00 0.00 C ATOM 65 CG HIS A 4 9.846 4.062 1.287 1.00 0.00 C ATOM 66 ND1 HIS A 4 9.177 4.182 2.495 1.00 0.00 N ATOM 67 CD2 HIS A 4 9.550 5.202 0.580 1.00 0.00 C ATOM 68 CE1 HIS A 4 8.520 5.355 2.480 1.00 0.00 C ATOM 69 NE2 HIS A 4 8.712 6.017 1.336 1.00 0.00 N ATOM 0 H HIS A 4 11.596 0.657 0.330 1.00 0.00 H new ATOM 0 HA HIS A 4 9.229 1.460 1.681 1.00 0.00 H new ATOM 0 HB2 HIS A 4 11.410 2.680 1.752 1.00 0.00 H new ATOM 0 HB3 HIS A 4 11.264 3.051 0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 4 9.912 5.431 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.911 5.718 3.294 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.327 6.924 1.073 1.00 0.00 H new ATOM 77 N ILE A 5 9.303 1.830 -1.602 1.00 0.00 N ATOM 78 CA ILE A 5 8.457 2.057 -2.768 1.00 0.00 C ATOM 79 C ILE A 5 7.380 0.980 -2.864 1.00 0.00 C ATOM 80 O ILE A 5 6.212 1.277 -3.118 1.00 0.00 O ATOM 81 CB ILE A 5 9.309 2.047 -4.043 1.00 0.00 C ATOM 82 CG1 ILE A 5 10.231 3.270 -4.049 1.00 0.00 C ATOM 83 CG2 ILE A 5 8.399 2.096 -5.275 1.00 0.00 C ATOM 84 CD1 ILE A 5 11.289 3.106 -5.141 1.00 0.00 C ATOM 0 H ILE A 5 10.278 1.622 -1.817 1.00 0.00 H new ATOM 0 HA ILE A 5 7.975 3.029 -2.662 1.00 0.00 H new ATOM 0 HB ILE A 5 9.905 1.135 -4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.650 4.176 -4.224 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.711 3.382 -3.077 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.009 2.089 -6.178 1.00 0.00 H new ATOM 0 HG22 ILE A 5 7.740 1.228 -5.275 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.800 3.006 -5.249 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.945 3.976 -5.145 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.877 2.209 -4.946 1.00 0.00 H new ATOM 0 HD13 ILE A 5 10.800 3.016 -6.111 1.00 0.00 H new ATOM 96 N PHE A 6 7.780 -0.270 -2.652 1.00 0.00 N ATOM 97 CA PHE A 6 6.842 -1.387 -2.707 1.00 0.00 C ATOM 98 C PHE A 6 5.803 -1.266 -1.598 1.00 0.00 C ATOM 99 O PHE A 6 4.615 -1.507 -1.812 1.00 0.00 O ATOM 100 CB PHE A 6 7.593 -2.712 -2.573 1.00 0.00 C ATOM 101 CG PHE A 6 6.640 -3.858 -2.824 1.00 0.00 C ATOM 102 CD1 PHE A 6 6.212 -4.137 -4.129 1.00 0.00 C ATOM 103 CD2 PHE A 6 6.185 -4.641 -1.756 1.00 0.00 C ATOM 104 CE1 PHE A 6 5.329 -5.198 -4.364 1.00 0.00 C ATOM 105 CE2 PHE A 6 5.303 -5.701 -1.992 1.00 0.00 C ATOM 106 CZ PHE A 6 4.875 -5.980 -3.296 1.00 0.00 C ATOM 0 H PHE A 6 8.742 -0.535 -2.442 1.00 0.00 H new ATOM 0 HA PHE A 6 6.331 -1.362 -3.670 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.418 -2.748 -3.284 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.027 -2.797 -1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.563 -3.534 -4.953 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.515 -4.427 -0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.998 -5.413 -5.369 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.952 -6.305 -1.168 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.194 -6.799 -3.477 1.00 0.00 H new ATOM 116 N ARG A 7 6.268 -0.899 -0.409 1.00 0.00 N ATOM 117 CA ARG A 7 5.380 -0.756 0.738 1.00 0.00 C ATOM 118 C ARG A 7 4.360 0.353 0.495 1.00 0.00 C ATOM 119 O ARG A 7 3.196 0.233 0.878 1.00 0.00 O ATOM 120 CB ARG A 7 6.197 -0.439 1.999 1.00 0.00 C ATOM 121 CG ARG A 7 6.998 -1.692 2.445 1.00 0.00 C ATOM 122 CD ARG A 7 6.265 -2.407 3.591 1.00 0.00 C ATOM 123 NE ARG A 7 4.941 -2.833 3.151 1.00 0.00 N ATOM 124 CZ ARG A 7 3.966 -3.063 4.026 1.00 0.00 C ATOM 125 NH1 ARG A 7 4.187 -2.913 5.303 1.00 0.00 N ATOM 126 NH2 ARG A 7 2.789 -3.439 3.607 1.00 0.00 N1+ ATOM 0 H ARG A 7 7.249 -0.696 -0.215 1.00 0.00 H new ATOM 0 HA ARG A 7 4.847 -1.696 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.880 0.387 1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.532 -0.118 2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.123 -2.372 1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.997 -1.399 2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.843 -3.271 3.920 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.175 -1.739 4.448 1.00 0.00 H new ATOM 0 HE ARG A 7 4.760 -2.957 2.155 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.107 -2.619 5.630 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.439 -3.089 5.974 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.617 -3.557 2.609 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.041 -3.615 4.278 1.00 0.00 H new ATOM 140 N GLY A 8 4.801 1.432 -0.144 1.00 0.00 N ATOM 141 CA GLY A 8 3.916 2.555 -0.435 1.00 0.00 C ATOM 142 C GLY A 8 2.779 2.134 -1.364 1.00 0.00 C ATOM 143 O GLY A 8 1.658 2.622 -1.245 1.00 0.00 O ATOM 0 H GLY A 8 5.760 1.553 -0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.504 2.947 0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.486 3.361 -0.896 1.00 0.00 H new ATOM 147 N ILE A 9 3.082 1.222 -2.281 1.00 0.00 N ATOM 148 CA ILE A 9 2.076 0.737 -3.221 1.00 0.00 C ATOM 149 C ILE A 9 0.976 -0.017 -2.480 1.00 0.00 C ATOM 150 O ILE A 9 -0.210 0.163 -2.755 1.00 0.00 O ATOM 151 CB ILE A 9 2.727 -0.176 -4.269 1.00 0.00 C ATOM 152 CG1 ILE A 9 3.662 0.655 -5.158 1.00 0.00 C ATOM 153 CG2 ILE A 9 1.640 -0.824 -5.136 1.00 0.00 C ATOM 154 CD1 ILE A 9 4.485 -0.276 -6.053 1.00 0.00 C ATOM 0 H ILE A 9 4.007 0.806 -2.394 1.00 0.00 H new ATOM 0 HA ILE A 9 1.632 1.594 -3.727 1.00 0.00 H new ATOM 0 HB ILE A 9 3.299 -0.955 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.080 1.344 -5.771 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.325 1.260 -4.540 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.105 -1.472 -5.879 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.975 -1.414 -4.505 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.066 -0.047 -5.641 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.148 0.317 -6.683 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.079 -0.947 -5.432 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.815 -0.862 -6.682 1.00 0.00 H new ATOM 166 N VAL A 10 1.382 -0.863 -1.542 1.00 0.00 N ATOM 167 CA VAL A 10 0.429 -1.647 -0.765 1.00 0.00 C ATOM 168 C VAL A 10 -0.493 -0.731 0.037 1.00 0.00 C ATOM 169 O VAL A 10 -1.699 -0.957 0.107 1.00 0.00 O ATOM 170 CB VAL A 10 1.172 -2.587 0.190 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.161 -3.334 1.062 1.00 0.00 C ATOM 172 CG2 VAL A 10 1.990 -3.594 -0.621 1.00 0.00 C ATOM 0 H VAL A 10 2.360 -1.024 -1.301 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.172 -2.236 -1.457 1.00 0.00 H new ATOM 0 HB VAL A 10 1.839 -2.005 0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.690 -4.003 1.741 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.421 -2.616 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.507 -3.916 0.427 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.519 -4.263 0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.323 -4.175 -1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.711 -3.062 -1.241 1.00 0.00 H new ATOM 182 N HIS A 11 0.088 0.302 0.638 1.00 0.00 N ATOM 183 CA HIS A 11 -0.692 1.246 1.434 1.00 0.00 C ATOM 184 C HIS A 11 -1.797 1.876 0.590 1.00 0.00 C ATOM 185 O HIS A 11 -2.928 2.037 1.052 1.00 0.00 O ATOM 186 CB HIS A 11 0.222 2.342 1.985 1.00 0.00 C ATOM 187 CG HIS A 11 -0.584 3.290 2.830 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.120 2.917 4.053 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.956 4.598 2.642 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.777 3.982 4.550 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.709 5.033 3.729 1.00 0.00 N ATOM 0 H HIS A 11 1.086 0.507 0.591 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.149 0.704 2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.022 1.899 2.579 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.695 2.882 1.165 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.703 5.199 1.781 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.296 3.986 5.497 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.120 5.956 3.868 1.00 0.00 H new ATOM 199 N VAL A 12 -1.463 2.229 -0.646 1.00 0.00 N ATOM 200 CA VAL A 12 -2.437 2.842 -1.544 1.00 0.00 C ATOM 201 C VAL A 12 -3.613 1.894 -1.777 1.00 0.00 C ATOM 202 O VAL A 12 -4.771 2.306 -1.729 1.00 0.00 O ATOM 203 CB VAL A 12 -1.777 3.181 -2.884 1.00 0.00 C ATOM 204 CG1 VAL A 12 -2.835 3.685 -3.869 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.723 4.269 -2.670 1.00 0.00 C ATOM 0 H VAL A 12 -0.534 2.103 -1.047 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.805 3.759 -1.083 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.304 2.287 -3.289 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.361 3.925 -4.821 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.587 2.911 -4.023 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.311 4.578 -3.466 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.252 4.512 -3.623 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.199 5.161 -2.263 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.034 3.910 -1.972 1.00 0.00 H new ATOM 215 N GLY A 13 -3.303 0.626 -2.027 1.00 0.00 N ATOM 216 CA GLY A 13 -4.344 -0.371 -2.265 1.00 0.00 C ATOM 217 C GLY A 13 -5.191 -0.584 -1.014 1.00 0.00 C ATOM 218 O GLY A 13 -6.402 -0.793 -1.100 1.00 0.00 O ATOM 0 H GLY A 13 -2.350 0.266 -2.070 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.980 -0.048 -3.089 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.888 -1.314 -2.565 1.00 0.00 H new ATOM 222 N LYS A 14 -4.545 -0.531 0.145 1.00 0.00 N ATOM 223 CA LYS A 14 -5.246 -0.722 1.410 1.00 0.00 C ATOM 224 C LYS A 14 -6.287 0.375 1.618 1.00 0.00 C ATOM 225 O LYS A 14 -7.415 0.101 2.025 1.00 0.00 O ATOM 226 CB LYS A 14 -4.240 -0.712 2.572 1.00 0.00 C ATOM 227 CG LYS A 14 -3.332 -1.958 2.504 1.00 0.00 C ATOM 228 CD LYS A 14 -4.014 -3.151 3.193 1.00 0.00 C ATOM 229 CE LYS A 14 -3.107 -4.380 3.117 1.00 0.00 C ATOM 230 NZ LYS A 14 -3.776 -5.530 3.787 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.544 -0.359 0.236 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.756 -1.685 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.633 0.192 2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.772 -0.693 3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.117 -2.204 1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.377 -1.748 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.227 -2.908 4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.970 -3.362 2.713 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.894 -4.625 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.151 -4.171 3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.161 -6.367 3.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.958 -5.294 4.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.677 -5.734 3.310 1.00 0.00 H new ATOM 244 N THR A 15 -5.901 1.613 1.328 1.00 0.00 N ATOM 245 CA THR A 15 -6.812 2.742 1.478 1.00 0.00 C ATOM 246 C THR A 15 -7.975 2.633 0.498 1.00 0.00 C ATOM 247 O THR A 15 -9.129 2.873 0.853 1.00 0.00 O ATOM 248 CB THR A 15 -6.063 4.057 1.243 1.00 0.00 C ATOM 249 OG1 THR A 15 -4.869 4.064 2.015 1.00 0.00 O ATOM 250 CG2 THR A 15 -6.947 5.232 1.659 1.00 0.00 C ATOM 0 H THR A 15 -4.971 1.859 0.990 1.00 0.00 H new ATOM 0 HA THR A 15 -7.208 2.727 2.493 1.00 0.00 H new ATOM 0 HB THR A 15 -5.814 4.150 0.186 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.195 3.502 1.580 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.412 6.167 1.491 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.862 5.226 1.067 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.198 5.142 2.716 1.00 0.00 H new ATOM 258 N ILE A 16 -7.654 2.276 -0.741 1.00 0.00 N ATOM 259 CA ILE A 16 -8.678 2.147 -1.773 1.00 0.00 C ATOM 260 C ILE A 16 -9.667 1.044 -1.403 1.00 0.00 C ATOM 261 O ILE A 16 -10.880 1.224 -1.514 1.00 0.00 O ATOM 262 CB ILE A 16 -8.023 1.819 -3.121 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.195 3.018 -3.589 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.106 1.518 -4.161 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.293 2.592 -4.749 1.00 0.00 C ATOM 0 H ILE A 16 -6.705 2.073 -1.053 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.214 3.093 -1.852 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.378 0.948 -3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.853 3.828 -3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.591 3.400 -2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.638 1.285 -5.117 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.700 0.666 -3.831 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.752 2.388 -4.276 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.703 3.445 -5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.626 1.796 -4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.907 2.230 -5.574 1.00 0.00 H new ATOM 277 N HIS A 17 -9.146 -0.094 -0.962 1.00 0.00 N ATOM 278 CA HIS A 17 -9.998 -1.217 -0.583 1.00 0.00 C ATOM 279 C HIS A 17 -10.849 -0.863 0.632 1.00 0.00 C ATOM 280 O HIS A 17 -12.047 -1.146 0.667 1.00 0.00 O ATOM 281 CB HIS A 17 -9.137 -2.438 -0.262 1.00 0.00 C ATOM 282 CG HIS A 17 -10.025 -3.610 0.050 1.00 0.00 C ATOM 283 ND1 HIS A 17 -10.705 -4.306 -0.936 1.00 0.00 N ATOM 284 CD2 HIS A 17 -10.355 -4.223 1.235 1.00 0.00 C ATOM 285 CE1 HIS A 17 -11.404 -5.286 -0.335 1.00 0.00 C ATOM 286 NE2 HIS A 17 -11.226 -5.280 0.989 1.00 0.00 N ATOM 0 H HIS A 17 -8.146 -0.265 -0.858 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.658 -1.444 -1.420 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.491 -2.673 -1.108 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -8.487 -2.225 0.586 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -9.993 -3.929 2.209 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -12.032 -5.991 -0.859 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -11.640 -5.914 1.673 1.00 0.00 H new ATOM 294 N ARG A 18 -10.218 -0.242 1.622 1.00 0.00 N ATOM 295 CA ARG A 18 -10.929 0.154 2.835 1.00 0.00 C ATOM 296 C ARG A 18 -11.935 1.263 2.537 1.00 0.00 C ATOM 297 O ARG A 18 -13.078 1.217 2.994 1.00 0.00 O ATOM 298 CB ARG A 18 -9.932 0.627 3.896 1.00 0.00 C ATOM 299 CG ARG A 18 -9.153 -0.572 4.437 1.00 0.00 C ATOM 300 CD ARG A 18 -8.106 -0.091 5.442 1.00 0.00 C ATOM 301 NE ARG A 18 -7.374 -1.226 5.992 1.00 0.00 N ATOM 302 CZ ARG A 18 -6.316 -1.047 6.778 1.00 0.00 C ATOM 303 NH1 ARG A 18 -5.917 0.161 7.067 1.00 0.00 N ATOM 304 NH2 ARG A 18 -5.679 -2.079 7.258 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.226 -0.003 1.611 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.472 -0.713 3.212 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.245 1.356 3.465 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.459 1.127 4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.834 -1.276 4.915 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.669 -1.104 3.618 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.413 0.596 4.955 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.591 0.462 6.246 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.679 -2.174 5.770 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.416 0.967 6.690 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.106 0.300 7.670 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.992 -3.023 7.031 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.868 -1.942 7.861 1.00 0.00 H new ATOM 318 N LEU A 19 -11.502 2.259 1.770 1.00 0.00 N ATOM 319 CA LEU A 19 -12.378 3.376 1.424 1.00 0.00 C ATOM 320 C LEU A 19 -13.548 2.902 0.566 1.00 0.00 C ATOM 321 O LEU A 19 -14.697 3.280 0.800 1.00 0.00 O ATOM 322 CB LEU A 19 -11.583 4.455 0.669 1.00 0.00 C ATOM 323 CG LEU A 19 -12.504 5.633 0.296 1.00 0.00 C ATOM 324 CD1 LEU A 19 -13.100 6.261 1.570 1.00 0.00 C ATOM 325 CD2 LEU A 19 -11.692 6.688 -0.467 1.00 0.00 C ATOM 0 H LEU A 19 -10.561 2.317 1.380 1.00 0.00 H new ATOM 0 HA LEU A 19 -12.774 3.799 2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.759 4.810 1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -11.143 4.029 -0.232 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.317 5.269 -0.332 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -13.749 7.093 1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -13.679 5.511 2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -12.294 6.625 2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.340 7.523 -0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.878 7.046 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.281 6.245 -1.374 1.00 0.00 H new ATOM 337 N VAL A 20 -13.248 2.077 -0.432 1.00 0.00 N ATOM 338 CA VAL A 20 -14.285 1.565 -1.322 1.00 0.00 C ATOM 339 C VAL A 20 -15.258 0.661 -0.564 1.00 0.00 C ATOM 340 O VAL A 20 -16.476 0.796 -0.696 1.00 0.00 O ATOM 341 CB VAL A 20 -13.642 0.783 -2.479 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.724 0.036 -3.272 1.00 0.00 C ATOM 343 CG2 VAL A 20 -12.914 1.757 -3.412 1.00 0.00 C ATOM 0 H VAL A 20 -12.305 1.751 -0.644 1.00 0.00 H new ATOM 0 HA VAL A 20 -14.842 2.412 -1.721 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.933 0.063 -2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -14.260 -0.515 -4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -15.243 -0.660 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.438 0.753 -3.677 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.458 1.203 -4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -13.626 2.478 -3.813 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.139 2.284 -2.855 1.00 0.00 H new ATOM 353 N THR A 21 -14.715 -0.258 0.226 1.00 0.00 N ATOM 354 CA THR A 21 -15.544 -1.177 0.998 1.00 0.00 C ATOM 355 C THR A 21 -16.191 -0.479 2.190 1.00 0.00 C ATOM 356 O THR A 21 -15.513 0.198 2.962 1.00 0.00 O ATOM 357 CB THR A 21 -14.694 -2.349 1.495 1.00 0.00 C ATOM 358 OG1 THR A 21 -13.624 -1.851 2.289 1.00 0.00 O ATOM 359 CG2 THR A 21 -14.129 -3.120 0.300 1.00 0.00 C ATOM 0 H THR A 21 -13.711 -0.387 0.349 1.00 0.00 H new ATOM 0 HA THR A 21 -16.336 -1.542 0.344 1.00 0.00 H new ATOM 0 HB THR A 21 -15.313 -3.018 2.093 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.810 -1.799 1.746 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.524 -3.954 0.658 1.00 0.00 H new ATOM 0 HG22 THR A 21 -14.950 -3.501 -0.308 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.510 -2.455 -0.302 1.00 0.00 H new ATOM 367 N GLY A 22 -17.501 -0.651 2.340 1.00 0.00 N ATOM 368 CA GLY A 22 -18.218 -0.031 3.448 1.00 0.00 C ATOM 369 C GLY A 22 -18.021 1.481 3.453 1.00 0.00 C ATOM 370 O GLY A 22 -18.548 2.186 4.312 1.00 0.00 O ATOM 0 H GLY A 22 -18.082 -1.209 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -19.281 -0.262 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -17.867 -0.449 4.391 1.00 0.00 H new HETATM 374 N NH2 A 23 -17.241 1.995 2.464 1.00 0.00 N TER 377 NH2 A 23