USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc=-0.00941 X(o=-0.0094,f=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.194 X(o=-0.19,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= -0.0518 (180deg=-0.592) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= 0.744 K(o=0.74,f=-2.5!) USER MOD Single : A 21 THR OG1 : rot 62:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.230 15.884 3.311 1.00 0.00 N ATOM 2 CA PHE A 1 -1.066 15.198 4.338 1.00 0.00 C ATOM 3 C PHE A 1 -1.505 13.822 3.830 1.00 0.00 C ATOM 4 O PHE A 1 -1.075 12.797 4.326 1.00 0.00 O ATOM 5 CB PHE A 1 -2.278 16.111 4.535 1.00 0.00 C ATOM 6 CG PHE A 1 -2.836 15.917 5.923 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.115 16.365 7.036 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.076 15.290 6.098 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.633 16.186 8.324 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.594 15.111 7.387 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.873 15.559 8.499 1.00 0.00 C ATOM 0 H1 PHE A 1 0.062 16.817 3.667 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.614 15.310 3.111 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.782 16.004 2.438 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.525 15.033 5.270 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.989 17.152 4.390 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.041 15.885 3.790 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.159 16.849 6.901 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.633 14.945 5.239 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.076 16.531 9.183 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -5.550 14.627 7.522 1.00 0.00 H new ATOM 0 HZ PHE A 1 -4.273 15.421 9.493 1.00 0.00 H new ATOM 23 N PHE A 2 -2.358 13.788 2.843 1.00 0.00 N ATOM 24 CA PHE A 2 -2.824 12.479 2.304 1.00 0.00 C ATOM 25 C PHE A 2 -1.645 11.695 1.724 1.00 0.00 C ATOM 26 O PHE A 2 -1.675 10.483 1.639 1.00 0.00 O ATOM 27 CB PHE A 2 -3.824 12.838 1.207 1.00 0.00 C ATOM 28 CG PHE A 2 -4.912 11.802 1.172 1.00 0.00 C ATOM 29 CD1 PHE A 2 -5.821 11.737 2.223 1.00 0.00 C ATOM 30 CD2 PHE A 2 -5.012 10.915 0.097 1.00 0.00 C ATOM 31 CE1 PHE A 2 -6.841 10.780 2.211 1.00 0.00 C ATOM 32 CE2 PHE A 2 -6.032 9.955 0.078 1.00 0.00 C ATOM 33 CZ PHE A 2 -6.948 9.887 1.137 1.00 0.00 C ATOM 0 H PHE A 2 -2.752 14.610 2.386 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.272 11.850 3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.250 13.824 1.395 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.321 12.887 0.241 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -5.739 12.427 3.050 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.305 10.969 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.545 10.730 3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.113 9.268 -0.752 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.735 9.147 1.125 1.00 0.00 H new ATOM 43 N HIS A 3 -0.606 12.376 1.323 1.00 0.00 N ATOM 44 CA HIS A 3 0.574 11.669 0.750 1.00 0.00 C ATOM 45 C HIS A 3 1.259 10.824 1.825 1.00 0.00 C ATOM 46 O HIS A 3 1.796 9.769 1.553 1.00 0.00 O ATOM 47 CB HIS A 3 1.506 12.779 0.266 1.00 0.00 C ATOM 48 CG HIS A 3 2.075 12.409 -1.076 1.00 0.00 C ATOM 49 ND1 HIS A 3 3.432 12.210 -1.273 1.00 0.00 N ATOM 50 CD2 HIS A 3 1.483 12.197 -2.296 1.00 0.00 C ATOM 51 CE1 HIS A 3 3.611 11.895 -2.570 1.00 0.00 C ATOM 52 NE2 HIS A 3 2.455 11.873 -3.239 1.00 0.00 N ATOM 0 H HIS A 3 -0.524 13.392 1.368 1.00 0.00 H new ATOM 0 HA HIS A 3 0.296 10.991 -0.056 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.961 13.720 0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.311 12.931 0.985 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.424 12.270 -2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.572 11.686 -3.015 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.315 11.664 -4.227 1.00 0.00 H new ATOM 60 N HIS A 4 1.245 11.283 3.045 1.00 0.00 N ATOM 61 CA HIS A 4 1.897 10.511 4.143 1.00 0.00 C ATOM 62 C HIS A 4 1.000 9.379 4.608 1.00 0.00 C ATOM 63 O HIS A 4 1.402 8.517 5.364 1.00 0.00 O ATOM 64 CB HIS A 4 2.104 11.522 5.265 1.00 0.00 C ATOM 65 CG HIS A 4 3.570 11.810 5.421 1.00 0.00 C ATOM 66 ND1 HIS A 4 4.290 11.411 6.535 1.00 0.00 N ATOM 67 CD2 HIS A 4 4.465 12.461 4.610 1.00 0.00 C ATOM 68 CE1 HIS A 4 5.560 11.821 6.367 1.00 0.00 C ATOM 69 NE2 HIS A 4 5.722 12.467 5.207 1.00 0.00 N ATOM 0 H HIS A 4 0.810 12.160 3.331 1.00 0.00 H new ATOM 0 HA HIS A 4 2.833 10.055 3.821 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.564 12.442 5.043 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.698 11.132 6.199 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.229 12.902 3.653 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.352 11.650 7.081 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.581 12.876 4.839 1.00 0.00 H new ATOM 77 N ILE A 5 -0.209 9.378 4.166 1.00 0.00 N ATOM 78 CA ILE A 5 -1.147 8.310 4.578 1.00 0.00 C ATOM 79 C ILE A 5 -1.306 7.309 3.454 1.00 0.00 C ATOM 80 O ILE A 5 -1.112 6.128 3.627 1.00 0.00 O ATOM 81 CB ILE A 5 -2.438 9.048 4.823 1.00 0.00 C ATOM 82 CG1 ILE A 5 -2.142 10.236 5.727 1.00 0.00 C ATOM 83 CG2 ILE A 5 -3.461 8.122 5.483 1.00 0.00 C ATOM 84 CD1 ILE A 5 -1.395 9.744 6.962 1.00 0.00 C ATOM 0 H ILE A 5 -0.597 10.075 3.531 1.00 0.00 H new ATOM 0 HA ILE A 5 -0.813 7.750 5.452 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.857 9.393 3.878 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.544 10.975 5.194 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.070 10.728 6.019 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.389 8.668 5.654 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.656 7.271 4.830 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.068 7.766 6.436 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.178 10.588 7.616 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.011 9.020 7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.461 9.271 6.658 1.00 0.00 H new ATOM 96 N PHE A 6 -1.626 7.775 2.289 1.00 0.00 N ATOM 97 CA PHE A 6 -1.754 6.831 1.148 1.00 0.00 C ATOM 98 C PHE A 6 -0.499 5.974 1.136 1.00 0.00 C ATOM 99 O PHE A 6 -0.530 4.792 0.860 1.00 0.00 O ATOM 100 CB PHE A 6 -1.841 7.701 -0.106 1.00 0.00 C ATOM 101 CG PHE A 6 -2.630 6.976 -1.169 1.00 0.00 C ATOM 102 CD1 PHE A 6 -1.976 6.123 -2.065 1.00 0.00 C ATOM 103 CD2 PHE A 6 -4.017 7.154 -1.256 1.00 0.00 C ATOM 104 CE1 PHE A 6 -2.707 5.448 -3.049 1.00 0.00 C ATOM 105 CE2 PHE A 6 -4.748 6.479 -2.241 1.00 0.00 C ATOM 106 CZ PHE A 6 -4.093 5.626 -3.138 1.00 0.00 C ATOM 0 H PHE A 6 -1.804 8.756 2.074 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.625 6.179 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.318 8.652 0.131 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.840 7.929 -0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.907 5.986 -1.997 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.522 7.811 -0.564 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.202 4.789 -3.740 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.817 6.616 -2.309 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.657 5.106 -3.898 1.00 0.00 H new ATOM 116 N ARG A 7 0.605 6.568 1.489 1.00 0.00 N ATOM 117 CA ARG A 7 1.868 5.813 1.563 1.00 0.00 C ATOM 118 C ARG A 7 1.894 5.058 2.890 1.00 0.00 C ATOM 119 O ARG A 7 2.468 3.992 3.001 1.00 0.00 O ATOM 120 CB ARG A 7 2.958 6.879 1.520 1.00 0.00 C ATOM 121 CG ARG A 7 3.515 6.985 0.101 1.00 0.00 C ATOM 122 CD ARG A 7 4.188 8.348 -0.084 1.00 0.00 C ATOM 123 NE ARG A 7 5.648 8.064 -0.045 1.00 0.00 N ATOM 124 CZ ARG A 7 6.189 7.574 1.038 1.00 0.00 C ATOM 125 NH1 ARG A 7 5.623 7.772 2.197 1.00 0.00 N ATOM 126 NH2 ARG A 7 7.295 6.886 0.961 1.00 0.00 N ATOM 0 H ARG A 7 0.679 7.556 1.731 1.00 0.00 H new ATOM 0 HA ARG A 7 1.995 5.086 0.761 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.553 7.841 1.835 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.757 6.625 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.234 6.185 -0.080 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.712 6.862 -0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.900 8.805 -1.031 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.899 9.041 0.706 1.00 0.00 H new ATOM 0 HE ARG A 7 6.226 8.252 -0.864 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.758 8.309 2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.045 7.389 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.737 6.731 0.055 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.718 6.503 1.807 1.00 0.00 H new ATOM 140 N GLY A 8 1.260 5.601 3.904 1.00 0.00 N ATOM 141 CA GLY A 8 1.240 4.902 5.219 1.00 0.00 C ATOM 142 C GLY A 8 0.279 3.710 5.148 1.00 0.00 C ATOM 143 O GLY A 8 0.547 2.655 5.686 1.00 0.00 O ATOM 0 H GLY A 8 0.761 6.490 3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.242 4.560 5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.926 5.590 6.004 1.00 0.00 H new ATOM 147 N ILE A 9 -0.838 3.874 4.485 1.00 0.00 N ATOM 148 CA ILE A 9 -1.824 2.759 4.375 1.00 0.00 C ATOM 149 C ILE A 9 -1.413 1.786 3.268 1.00 0.00 C ATOM 150 O ILE A 9 -1.536 0.585 3.406 1.00 0.00 O ATOM 151 CB ILE A 9 -3.146 3.441 4.020 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.604 4.309 5.192 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.208 2.381 3.727 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.426 5.485 4.662 1.00 0.00 C ATOM 0 H ILE A 9 -1.109 4.737 4.013 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.892 2.178 5.295 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.004 4.065 3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.201 3.717 5.886 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.740 4.675 5.747 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.149 2.869 3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.884 1.763 2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.349 1.754 4.608 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.754 6.105 5.496 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.814 6.081 3.985 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.297 5.108 4.126 1.00 0.00 H new ATOM 166 N VAL A 10 -0.928 2.292 2.173 1.00 0.00 N ATOM 167 CA VAL A 10 -0.512 1.387 1.063 1.00 0.00 C ATOM 168 C VAL A 10 0.522 0.377 1.570 1.00 0.00 C ATOM 169 O VAL A 10 0.282 -0.813 1.593 1.00 0.00 O ATOM 170 CB VAL A 10 0.092 2.309 -0.001 1.00 0.00 C ATOM 171 CG1 VAL A 10 1.010 1.505 -0.927 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.035 2.933 -0.828 1.00 0.00 C ATOM 0 H VAL A 10 -0.801 3.288 1.995 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.344 0.809 0.662 1.00 0.00 H new ATOM 0 HB VAL A 10 0.670 3.092 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.436 2.167 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.813 1.056 -0.343 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.435 0.719 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.609 3.590 -1.586 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.610 2.144 -1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.689 3.510 -0.174 1.00 0.00 H new ATOM 182 N HIS A 11 1.671 0.841 1.976 1.00 0.00 N ATOM 183 CA HIS A 11 2.714 -0.098 2.481 1.00 0.00 C ATOM 184 C HIS A 11 2.107 -1.067 3.493 1.00 0.00 C ATOM 185 O HIS A 11 2.095 -2.265 3.295 1.00 0.00 O ATOM 186 CB HIS A 11 3.756 0.792 3.156 1.00 0.00 C ATOM 187 CG HIS A 11 4.626 1.431 2.111 1.00 0.00 C ATOM 188 ND1 HIS A 11 6.006 1.290 2.110 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.330 2.218 1.026 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.482 1.976 1.056 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.504 2.561 0.361 1.00 0.00 N ATOM 0 H HIS A 11 1.933 1.827 1.980 1.00 0.00 H new ATOM 0 HA HIS A 11 3.146 -0.700 1.682 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.262 1.560 3.752 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.366 0.201 3.840 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.337 2.525 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.529 2.045 0.802 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.597 3.135 -0.477 1.00 0.00 H new ATOM 199 N VAL A 12 1.604 -0.554 4.580 1.00 0.00 N ATOM 200 CA VAL A 12 0.996 -1.443 5.610 1.00 0.00 C ATOM 201 C VAL A 12 -0.006 -2.392 4.952 1.00 0.00 C ATOM 202 O VAL A 12 -0.082 -3.559 5.281 1.00 0.00 O ATOM 203 CB VAL A 12 0.288 -0.501 6.580 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.321 0.350 7.319 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.655 0.406 5.807 1.00 0.00 C ATOM 0 H VAL A 12 1.587 0.442 4.801 1.00 0.00 H new ATOM 0 HA VAL A 12 1.737 -2.061 6.117 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.280 -1.087 7.303 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.812 1.021 8.011 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.997 -0.300 7.875 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.892 0.936 6.599 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.161 1.079 6.499 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.086 0.990 5.083 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.395 -0.200 5.284 1.00 0.00 H new ATOM 215 N GLY A 13 -0.772 -1.899 4.018 1.00 0.00 N ATOM 216 CA GLY A 13 -1.764 -2.771 3.334 1.00 0.00 C ATOM 217 C GLY A 13 -1.025 -3.804 2.482 1.00 0.00 C ATOM 218 O GLY A 13 -1.545 -4.863 2.183 1.00 0.00 O ATOM 0 H GLY A 13 -0.753 -0.930 3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.393 -3.272 4.070 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.423 -2.170 2.707 1.00 0.00 H new ATOM 222 N LYS A 14 0.185 -3.510 2.090 1.00 0.00 N ATOM 223 CA LYS A 14 0.949 -4.484 1.259 1.00 0.00 C ATOM 224 C LYS A 14 1.557 -5.566 2.145 1.00 0.00 C ATOM 225 O LYS A 14 1.538 -6.736 1.817 1.00 0.00 O ATOM 226 CB LYS A 14 2.042 -3.662 0.577 1.00 0.00 C ATOM 227 CG LYS A 14 2.891 -4.576 -0.309 1.00 0.00 C ATOM 228 CD LYS A 14 4.361 -4.169 -0.204 1.00 0.00 C ATOM 229 CE LYS A 14 4.827 -3.585 -1.539 1.00 0.00 C ATOM 230 NZ LYS A 14 4.830 -4.737 -2.482 1.00 0.00 N ATOM 0 H LYS A 14 0.675 -2.643 2.308 1.00 0.00 H new ATOM 0 HA LYS A 14 0.316 -4.991 0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.595 -2.870 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.669 -3.179 1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.768 -5.614 -0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.557 -4.508 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.490 -3.434 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.971 -5.033 0.059 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.156 -2.797 -1.881 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.820 -3.143 -1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.617 -4.634 -3.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.944 -5.622 -1.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.931 -4.761 -3.004 1.00 0.00 H new ATOM 244 N THR A 15 2.086 -5.189 3.272 1.00 0.00 N ATOM 245 CA THR A 15 2.680 -6.203 4.183 1.00 0.00 C ATOM 246 C THR A 15 1.601 -7.204 4.600 1.00 0.00 C ATOM 247 O THR A 15 1.887 -8.262 5.124 1.00 0.00 O ATOM 248 CB THR A 15 3.178 -5.410 5.393 1.00 0.00 C ATOM 249 OG1 THR A 15 4.070 -4.394 4.957 1.00 0.00 O ATOM 250 CG2 THR A 15 3.902 -6.348 6.359 1.00 0.00 C ATOM 0 H THR A 15 2.133 -4.225 3.602 1.00 0.00 H new ATOM 0 HA THR A 15 3.487 -6.768 3.716 1.00 0.00 H new ATOM 0 HB THR A 15 2.329 -4.954 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.388 -3.884 5.731 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.256 -5.781 7.220 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.216 -7.126 6.694 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.751 -6.807 5.853 1.00 0.00 H new ATOM 258 N ILE A 16 0.358 -6.872 4.368 1.00 0.00 N ATOM 259 CA ILE A 16 -0.744 -7.801 4.746 1.00 0.00 C ATOM 260 C ILE A 16 -0.995 -8.806 3.634 1.00 0.00 C ATOM 261 O ILE A 16 -0.887 -9.983 3.844 1.00 0.00 O ATOM 262 CB ILE A 16 -1.968 -6.910 4.959 1.00 0.00 C ATOM 263 CG1 ILE A 16 -1.724 -5.991 6.159 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.196 -7.783 5.230 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.823 -4.929 6.220 1.00 0.00 C ATOM 0 H ILE A 16 0.060 -5.999 3.934 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.505 -8.377 5.640 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.140 -6.309 4.066 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.715 -6.573 7.080 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.747 -5.515 6.073 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.068 -7.147 5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.370 -8.441 4.378 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.025 -8.384 6.123 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.650 -4.275 7.074 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.811 -4.340 5.303 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.793 -5.415 6.326 1.00 0.00 H new ATOM 277 N HIS A 17 -1.327 -8.367 2.458 1.00 0.00 N ATOM 278 CA HIS A 17 -1.575 -9.342 1.361 1.00 0.00 C ATOM 279 C HIS A 17 -0.525 -10.448 1.389 1.00 0.00 C ATOM 280 O HIS A 17 -0.837 -11.614 1.279 1.00 0.00 O ATOM 281 CB HIS A 17 -1.437 -8.539 0.084 1.00 0.00 C ATOM 282 CG HIS A 17 -2.726 -7.828 -0.214 1.00 0.00 C ATOM 283 ND1 HIS A 17 -3.030 -6.589 0.329 1.00 0.00 N ATOM 284 CD2 HIS A 17 -3.802 -8.167 -0.997 1.00 0.00 C ATOM 285 CE1 HIS A 17 -4.244 -6.232 -0.130 1.00 0.00 C ATOM 286 NE2 HIS A 17 -4.759 -7.157 -0.942 1.00 0.00 N ATOM 0 H HIS A 17 -1.437 -7.385 2.207 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.552 -9.817 1.452 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.627 -7.816 0.184 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.175 -9.198 -0.744 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -2.441 -6.047 0.961 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.892 -9.079 -1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.741 -5.308 0.128 1.00 0.00 H new ATOM 294 N ARG A 18 0.718 -10.092 1.542 1.00 0.00 N ATOM 295 CA ARG A 18 1.772 -11.137 1.586 1.00 0.00 C ATOM 296 C ARG A 18 1.695 -11.863 2.920 1.00 0.00 C ATOM 297 O ARG A 18 1.664 -13.076 2.979 1.00 0.00 O ATOM 298 CB ARG A 18 3.096 -10.387 1.442 1.00 0.00 C ATOM 299 CG ARG A 18 4.170 -11.340 0.914 1.00 0.00 C ATOM 300 CD ARG A 18 5.547 -10.688 1.057 1.00 0.00 C ATOM 301 NE ARG A 18 6.476 -11.815 1.348 1.00 0.00 N ATOM 302 CZ ARG A 18 6.712 -12.163 2.582 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.663 -11.575 3.256 1.00 0.00 N ATOM 304 NH2 ARG A 18 5.998 -13.100 3.145 1.00 0.00 N ATOM 0 H ARG A 18 1.047 -9.131 1.638 1.00 0.00 H new ATOM 0 HA ARG A 18 1.662 -11.885 0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.976 -9.544 0.761 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.400 -9.977 2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.141 -12.279 1.467 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.976 -11.580 -0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.833 -10.165 0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.554 -9.952 1.861 1.00 0.00 H new ATOM 0 HE ARG A 18 6.928 -12.315 0.582 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.222 -10.843 2.817 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.847 -11.848 4.221 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.255 -13.560 2.619 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.183 -13.372 4.111 1.00 0.00 H new ATOM 318 N LEU A 19 1.636 -11.133 3.993 1.00 0.00 N ATOM 319 CA LEU A 19 1.528 -11.794 5.313 1.00 0.00 C ATOM 320 C LEU A 19 0.196 -12.537 5.382 1.00 0.00 C ATOM 321 O LEU A 19 -0.023 -13.364 6.244 1.00 0.00 O ATOM 322 CB LEU A 19 1.570 -10.658 6.336 1.00 0.00 C ATOM 323 CG LEU A 19 1.511 -11.242 7.748 1.00 0.00 C ATOM 324 CD1 LEU A 19 2.586 -10.590 8.618 1.00 0.00 C ATOM 325 CD2 LEU A 19 0.133 -10.971 8.353 1.00 0.00 C ATOM 0 H LEU A 19 1.658 -10.113 4.012 1.00 0.00 H new ATOM 0 HA LEU A 19 2.323 -12.517 5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.482 -10.074 6.210 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.732 -9.979 6.176 1.00 0.00 H new ATOM 0 HG LEU A 19 1.685 -12.317 7.703 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.542 -11.007 9.624 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.569 -10.783 8.187 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.414 -9.515 8.664 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.089 -11.387 9.360 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.040 -9.896 8.397 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.634 -11.437 7.734 1.00 0.00 H new ATOM 337 N VAL A 20 -0.707 -12.242 4.475 1.00 0.00 N ATOM 338 CA VAL A 20 -2.030 -12.935 4.506 1.00 0.00 C ATOM 339 C VAL A 20 -2.106 -14.005 3.411 1.00 0.00 C ATOM 340 O VAL A 20 -2.666 -15.065 3.602 1.00 0.00 O ATOM 341 CB VAL A 20 -3.070 -11.822 4.306 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.533 -11.776 2.853 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.277 -12.093 5.207 1.00 0.00 C ATOM 0 H VAL A 20 -0.586 -11.561 3.726 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.202 -13.466 5.442 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.614 -10.866 4.562 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.269 -10.982 2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.678 -11.582 2.205 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.982 -12.732 2.584 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.018 -11.306 5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.717 -13.056 4.946 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.957 -12.111 6.249 1.00 0.00 H new ATOM 353 N THR A 21 -1.546 -13.735 2.268 1.00 0.00 N ATOM 354 CA THR A 21 -1.584 -14.735 1.165 1.00 0.00 C ATOM 355 C THR A 21 -0.793 -15.986 1.557 1.00 0.00 C ATOM 356 O THR A 21 -0.819 -16.987 0.870 1.00 0.00 O ATOM 357 CB THR A 21 -0.930 -14.036 -0.027 1.00 0.00 C ATOM 358 OG1 THR A 21 -1.775 -12.987 -0.482 1.00 0.00 O ATOM 359 CG2 THR A 21 -0.713 -15.044 -1.157 1.00 0.00 C ATOM 0 H THR A 21 -1.063 -12.864 2.048 1.00 0.00 H new ATOM 0 HA THR A 21 -2.599 -15.061 0.938 1.00 0.00 H new ATOM 0 HB THR A 21 0.031 -13.623 0.278 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.884 -12.323 0.230 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.247 -14.544 -2.006 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.064 -15.848 -0.808 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.673 -15.460 -1.463 1.00 0.00 H new ATOM 367 N GLY A 22 -0.090 -15.936 2.656 1.00 0.00 N ATOM 368 CA GLY A 22 0.700 -17.124 3.087 1.00 0.00 C ATOM 369 C GLY A 22 0.765 -17.167 4.616 1.00 0.00 C ATOM 370 O GLY A 22 1.530 -17.964 5.134 1.00 0.00 O ATOM 371 OXT GLY A 22 0.050 -16.403 5.242 1.00 0.00 O ATOM 0 H GLY A 22 -0.029 -15.126 3.273 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.241 -18.037 2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.706 -17.075 2.671 1.00 0.00 H new TER 375 GLY A 22