USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 241 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 LYS N :NH3+ -103:sc= 0.0139 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 38:sc= 0.401 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.638 USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0396) USER MOD Single : A 11 THR OG1 : rot 180:sc=-2.03e-05 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.06 K(o=-2.1,f=-9.9!) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= -0.0652 (180deg=-0.865) USER MOD Single : A 24 THR OG1 : rot -51:sc= 0.81 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.125 -10.107 -4.540 1.00 0.00 N ATOM 2 CA LYS A 1 12.922 -9.030 -3.528 1.00 0.00 C ATOM 3 C LYS A 1 11.424 -8.886 -3.201 1.00 0.00 C ATOM 4 O LYS A 1 10.597 -8.987 -4.084 1.00 0.00 O ATOM 5 CB LYS A 1 13.449 -7.759 -4.194 1.00 0.00 C ATOM 6 CG LYS A 1 13.551 -6.641 -3.155 1.00 0.00 C ATOM 7 CD LYS A 1 14.104 -5.377 -3.815 1.00 0.00 C ATOM 8 CE LYS A 1 13.062 -4.804 -4.777 1.00 0.00 C ATOM 9 NZ LYS A 1 13.727 -3.632 -5.411 1.00 0.00 N ATOM 0 H1 LYS A 1 13.481 -10.963 -4.069 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.220 -10.319 -5.007 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.815 -9.790 -5.250 1.00 0.00 H new ATOM 0 HA LYS A 1 13.434 -9.241 -2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.427 -7.947 -4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.784 -7.458 -5.003 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.570 -6.440 -2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.201 -6.950 -2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.357 -4.638 -3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.023 -5.608 -4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.766 -5.541 -5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.157 -4.506 -4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.074 -3.185 -6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.991 -2.944 -4.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.581 -3.947 -5.914 1.00 0.00 H new ATOM 25 N PRO A 2 11.114 -8.653 -1.941 1.00 0.00 N ATOM 26 CA PRO A 2 9.693 -8.499 -1.538 1.00 0.00 C ATOM 27 C PRO A 2 9.154 -7.135 -1.980 1.00 0.00 C ATOM 28 O PRO A 2 9.894 -6.285 -2.438 1.00 0.00 O ATOM 29 CB PRO A 2 9.736 -8.595 -0.015 1.00 0.00 C ATOM 30 CG PRO A 2 11.121 -8.176 0.365 1.00 0.00 C ATOM 31 CD PRO A 2 12.026 -8.513 -0.792 1.00 0.00 C ATOM 0 HA PRO A 2 9.040 -9.246 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.989 -7.946 0.442 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.525 -9.610 0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.154 -7.108 0.580 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.444 -8.693 1.269 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.762 -7.728 -0.962 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.579 -9.434 -0.609 1.00 0.00 H new ATOM 39 N TYR A 3 7.870 -6.921 -1.840 1.00 0.00 N ATOM 40 CA TYR A 3 7.269 -5.613 -2.244 1.00 0.00 C ATOM 41 C TYR A 3 7.907 -4.474 -1.447 1.00 0.00 C ATOM 42 O TYR A 3 8.594 -4.703 -0.473 1.00 0.00 O ATOM 43 CB TYR A 3 5.781 -5.750 -1.914 1.00 0.00 C ATOM 44 CG TYR A 3 4.925 -5.149 -3.004 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.175 -5.434 -4.353 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.861 -4.317 -2.652 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.361 -4.879 -5.347 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.045 -3.766 -3.642 1.00 0.00 C ATOM 49 CZ TYR A 3 3.295 -4.045 -4.991 1.00 0.00 C ATOM 50 OH TYR A 3 2.488 -3.499 -5.969 1.00 0.00 O ATOM 0 H TYR A 3 7.209 -7.599 -1.461 1.00 0.00 H new ATOM 0 HA TYR A 3 7.429 -5.383 -3.297 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.529 -6.803 -1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.568 -5.256 -0.966 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.995 -6.082 -4.625 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.669 -4.099 -1.612 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.555 -5.094 -6.387 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.221 -3.124 -3.367 1.00 0.00 H new ATOM 0 HH TYR A 3 2.349 -4.156 -6.683 1.00 0.00 H new ATOM 60 N THR A 4 7.696 -3.247 -1.862 1.00 0.00 N ATOM 61 CA THR A 4 8.293 -2.080 -1.130 1.00 0.00 C ATOM 62 C THR A 4 7.824 -0.761 -1.772 1.00 0.00 C ATOM 63 O THR A 4 8.595 -0.063 -2.404 1.00 0.00 O ATOM 64 CB THR A 4 9.834 -2.208 -1.252 1.00 0.00 C ATOM 65 OG1 THR A 4 10.188 -3.213 -2.196 1.00 0.00 O ATOM 66 CG2 THR A 4 10.430 -2.557 0.113 1.00 0.00 C ATOM 0 H THR A 4 7.135 -3.001 -2.678 1.00 0.00 H new ATOM 0 HA THR A 4 7.983 -2.076 -0.085 1.00 0.00 H new ATOM 0 HB THR A 4 10.232 -1.254 -1.597 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.164 -3.275 -2.257 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.513 -2.647 0.025 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.188 -1.770 0.828 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.015 -3.503 0.460 1.00 0.00 H new ATOM 74 N ALA A 5 6.563 -0.419 -1.625 1.00 0.00 N ATOM 75 CA ALA A 5 6.027 0.856 -2.231 1.00 0.00 C ATOM 76 C ALA A 5 6.958 2.046 -1.964 1.00 0.00 C ATOM 77 O ALA A 5 7.522 2.169 -0.893 1.00 0.00 O ATOM 78 CB ALA A 5 4.687 1.118 -1.531 1.00 0.00 C ATOM 0 H ALA A 5 5.875 -0.968 -1.109 1.00 0.00 H new ATOM 0 HA ALA A 5 5.934 0.749 -3.312 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.243 2.032 -1.925 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.013 0.280 -1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.852 1.228 -0.459 1.00 0.00 H new ATOM 84 N ARG A 6 7.104 2.931 -2.918 1.00 0.00 N ATOM 85 CA ARG A 6 7.974 4.123 -2.714 1.00 0.00 C ATOM 86 C ARG A 6 7.284 5.115 -1.765 1.00 0.00 C ATOM 87 O ARG A 6 7.005 6.242 -2.126 1.00 0.00 O ATOM 88 CB ARG A 6 8.159 4.729 -4.110 1.00 0.00 C ATOM 89 CG ARG A 6 6.799 5.108 -4.714 1.00 0.00 C ATOM 90 CD ARG A 6 6.947 6.377 -5.553 1.00 0.00 C ATOM 91 NE ARG A 6 7.304 5.889 -6.919 1.00 0.00 N ATOM 92 CZ ARG A 6 6.392 5.394 -7.734 1.00 0.00 C ATOM 93 NH1 ARG A 6 5.131 5.298 -7.380 1.00 0.00 N ATOM 94 NH2 ARG A 6 6.753 4.985 -8.921 1.00 0.00 N ATOM 0 H ARG A 6 6.655 2.876 -3.832 1.00 0.00 H new ATOM 0 HA ARG A 6 8.933 3.870 -2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.795 5.612 -4.049 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.666 4.015 -4.759 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.424 4.292 -5.333 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.069 5.268 -3.920 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.021 6.952 -5.567 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.722 7.030 -5.151 1.00 0.00 H new ATOM 0 HE ARG A 6 8.275 5.940 -7.229 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.836 5.610 -6.455 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.447 4.911 -8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.730 5.050 -9.208 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.058 4.600 -9.561 1.00 0.00 H new ATOM 108 N ILE A 7 6.988 4.688 -0.563 1.00 0.00 N ATOM 109 CA ILE A 7 6.290 5.578 0.413 1.00 0.00 C ATOM 110 C ILE A 7 6.993 5.612 1.771 1.00 0.00 C ATOM 111 O ILE A 7 6.841 6.551 2.531 1.00 0.00 O ATOM 112 CB ILE A 7 4.888 4.980 0.556 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.044 5.893 1.506 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.991 3.514 1.049 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.052 5.417 2.974 1.00 0.00 C ATOM 0 H ILE A 7 7.202 3.754 -0.214 1.00 0.00 H new ATOM 0 HA ILE A 7 6.278 6.610 0.062 1.00 0.00 H new ATOM 0 HB ILE A 7 4.376 4.947 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.431 6.911 1.459 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.015 5.926 1.147 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.991 3.093 1.149 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.561 2.927 0.329 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.493 3.490 2.016 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.448 6.093 3.579 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.638 4.410 3.032 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.076 5.410 3.349 1.00 0.00 H new ATOM 127 N LYS A 8 7.734 4.592 2.090 1.00 0.00 N ATOM 128 CA LYS A 8 8.425 4.539 3.411 1.00 0.00 C ATOM 129 C LYS A 8 9.388 3.359 3.432 1.00 0.00 C ATOM 130 O LYS A 8 10.464 3.420 3.997 1.00 0.00 O ATOM 131 CB LYS A 8 7.292 4.310 4.423 1.00 0.00 C ATOM 132 CG LYS A 8 7.863 4.140 5.834 1.00 0.00 C ATOM 133 CD LYS A 8 8.583 5.423 6.251 1.00 0.00 C ATOM 134 CE LYS A 8 8.594 5.535 7.779 1.00 0.00 C ATOM 135 NZ LYS A 8 7.274 6.128 8.131 1.00 0.00 N ATOM 0 H LYS A 8 7.894 3.784 1.489 1.00 0.00 H new ATOM 0 HA LYS A 8 9.001 5.439 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.601 5.153 4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.721 3.424 4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.061 3.915 6.538 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.554 3.298 5.859 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.604 5.419 5.870 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.084 6.289 5.817 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.725 4.559 8.245 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.414 6.165 8.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.005 5.831 9.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.339 7.165 8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.555 5.802 7.454 1.00 0.00 H new ATOM 149 N GLY A 9 8.981 2.280 2.834 1.00 0.00 N ATOM 150 CA GLY A 9 9.826 1.059 2.818 1.00 0.00 C ATOM 151 C GLY A 9 9.200 0.004 3.734 1.00 0.00 C ATOM 152 O GLY A 9 9.872 -0.897 4.198 1.00 0.00 O ATOM 0 H GLY A 9 8.088 2.190 2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.910 0.673 1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.836 1.296 3.153 1.00 0.00 H new ATOM 156 N ARG A 10 7.909 0.099 3.992 1.00 0.00 N ATOM 157 CA ARG A 10 7.236 -0.913 4.869 1.00 0.00 C ATOM 158 C ARG A 10 7.492 -2.329 4.300 1.00 0.00 C ATOM 159 O ARG A 10 7.440 -3.307 5.018 1.00 0.00 O ATOM 160 CB ARG A 10 5.726 -0.510 4.869 1.00 0.00 C ATOM 161 CG ARG A 10 4.799 -1.739 4.915 1.00 0.00 C ATOM 162 CD ARG A 10 3.515 -1.390 5.669 1.00 0.00 C ATOM 163 NE ARG A 10 3.085 -2.674 6.305 1.00 0.00 N ATOM 164 CZ ARG A 10 2.290 -2.691 7.356 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.818 -1.583 7.880 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.958 -3.838 7.884 1.00 0.00 N ATOM 0 H ARG A 10 7.298 0.833 3.632 1.00 0.00 H new ATOM 0 HA ARG A 10 7.613 -0.932 5.891 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.522 0.130 5.727 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.507 0.075 3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.560 -2.064 3.902 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.306 -2.570 5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.693 -0.618 6.417 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.750 -1.008 4.993 1.00 0.00 H new ATOM 0 HE ARG A 10 3.415 -3.557 5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.065 -0.681 7.473 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.204 -1.625 8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.313 -4.706 7.483 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.343 -3.866 8.698 1.00 0.00 H new ATOM 180 N THR A 11 7.757 -2.421 3.007 1.00 0.00 N ATOM 181 CA THR A 11 8.024 -3.735 2.306 1.00 0.00 C ATOM 182 C THR A 11 6.712 -4.454 1.934 1.00 0.00 C ATOM 183 O THR A 11 6.642 -5.135 0.937 1.00 0.00 O ATOM 184 CB THR A 11 8.965 -4.577 3.218 1.00 0.00 C ATOM 185 OG1 THR A 11 9.998 -5.140 2.421 1.00 0.00 O ATOM 186 CG2 THR A 11 8.208 -5.709 3.924 1.00 0.00 C ATOM 0 H THR A 11 7.801 -1.611 2.388 1.00 0.00 H new ATOM 0 HA THR A 11 8.524 -3.571 1.352 1.00 0.00 H new ATOM 0 HB THR A 11 9.377 -3.917 3.981 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.596 -5.671 2.988 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.899 -6.273 4.551 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.418 -5.287 4.544 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.769 -6.373 3.179 1.00 0.00 H new ATOM 194 N PHE A 12 5.680 -4.271 2.708 1.00 0.00 N ATOM 195 CA PHE A 12 4.351 -4.887 2.410 1.00 0.00 C ATOM 196 C PHE A 12 4.436 -6.400 2.206 1.00 0.00 C ATOM 197 O PHE A 12 4.998 -6.887 1.243 1.00 0.00 O ATOM 198 CB PHE A 12 3.901 -4.177 1.140 1.00 0.00 C ATOM 199 CG PHE A 12 3.724 -2.725 1.460 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.834 -1.868 1.451 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.467 -2.247 1.800 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.674 -0.518 1.783 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.305 -0.908 2.135 1.00 0.00 C ATOM 204 CZ PHE A 12 3.414 -0.041 2.126 1.00 0.00 C ATOM 0 H PHE A 12 5.700 -3.706 3.557 1.00 0.00 H new ATOM 0 HA PHE A 12 3.652 -4.767 3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.640 -4.306 0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.967 -4.604 0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.810 -2.249 1.188 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.617 -2.913 1.804 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.524 0.149 1.773 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.328 -0.533 2.402 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.285 0.999 2.387 1.00 0.00 H new ATOM 214 N SER A 13 3.845 -7.148 3.103 1.00 0.00 N ATOM 215 CA SER A 13 3.854 -8.638 2.970 1.00 0.00 C ATOM 216 C SER A 13 3.219 -9.046 1.635 1.00 0.00 C ATOM 217 O SER A 13 3.495 -10.108 1.110 1.00 0.00 O ATOM 218 CB SER A 13 3.018 -9.155 4.141 1.00 0.00 C ATOM 219 OG SER A 13 3.822 -9.190 5.312 1.00 0.00 O ATOM 0 H SER A 13 3.355 -6.791 3.924 1.00 0.00 H new ATOM 0 HA SER A 13 4.864 -9.047 2.986 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.154 -8.510 4.299 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.636 -10.151 3.918 1.00 0.00 H new ATOM 0 HG SER A 13 3.289 -9.519 6.065 1.00 0.00 H new ATOM 225 N ASN A 14 2.377 -8.203 1.081 1.00 0.00 N ATOM 226 CA ASN A 14 1.734 -8.539 -0.220 1.00 0.00 C ATOM 227 C ASN A 14 1.232 -7.274 -0.920 1.00 0.00 C ATOM 228 O ASN A 14 0.989 -6.260 -0.294 1.00 0.00 O ATOM 229 CB ASN A 14 0.570 -9.473 0.129 1.00 0.00 C ATOM 230 CG ASN A 14 -0.394 -8.768 1.090 1.00 0.00 C ATOM 231 OD1 ASN A 14 -1.181 -7.940 0.680 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.364 -9.066 2.361 1.00 0.00 N ATOM 0 H ASN A 14 2.112 -7.301 1.476 1.00 0.00 H new ATOM 0 HA ASN A 14 2.435 -9.012 -0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.043 -9.766 -0.779 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.950 -10.387 0.586 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.002 -8.603 3.009 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.297 -9.762 2.706 1.00 0.00 H new ATOM 239 N GLU A 15 1.080 -7.334 -2.220 1.00 0.00 N ATOM 240 CA GLU A 15 0.597 -6.141 -2.978 1.00 0.00 C ATOM 241 C GLU A 15 -0.797 -5.747 -2.506 1.00 0.00 C ATOM 242 O GLU A 15 -1.150 -4.584 -2.479 1.00 0.00 O ATOM 243 CB GLU A 15 0.573 -6.572 -4.447 1.00 0.00 C ATOM 244 CG GLU A 15 0.145 -5.392 -5.323 1.00 0.00 C ATOM 245 CD GLU A 15 0.400 -5.729 -6.793 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.024 -6.813 -7.206 1.00 0.00 O ATOM 247 OE2 GLU A 15 0.966 -4.895 -7.482 1.00 0.00 O ATOM 0 H GLU A 15 1.270 -8.159 -2.789 1.00 0.00 H new ATOM 0 HA GLU A 15 1.239 -5.273 -2.828 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.560 -6.923 -4.749 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.117 -7.406 -4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.911 -5.174 -5.167 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.700 -4.497 -5.042 1.00 0.00 H new ATOM 254 N LYS A 16 -1.581 -6.712 -2.122 1.00 0.00 N ATOM 255 CA LYS A 16 -2.962 -6.421 -1.631 1.00 0.00 C ATOM 256 C LYS A 16 -2.906 -5.460 -0.438 1.00 0.00 C ATOM 257 O LYS A 16 -3.843 -4.734 -0.169 1.00 0.00 O ATOM 258 CB LYS A 16 -3.539 -7.771 -1.207 1.00 0.00 C ATOM 259 CG LYS A 16 -4.236 -8.429 -2.399 1.00 0.00 C ATOM 260 CD LYS A 16 -3.208 -9.186 -3.242 1.00 0.00 C ATOM 261 CE LYS A 16 -3.877 -9.720 -4.511 1.00 0.00 C ATOM 262 NZ LYS A 16 -4.903 -10.687 -4.029 1.00 0.00 N ATOM 0 H LYS A 16 -1.326 -7.700 -2.126 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.576 -5.946 -2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.744 -8.417 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.247 -7.635 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.009 -9.113 -2.049 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.732 -7.672 -3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.381 -8.526 -3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.787 -10.010 -2.666 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.334 -8.914 -5.085 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.153 -10.206 -5.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.113 -11.374 -4.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.541 -11.189 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.772 -10.174 -3.776 1.00 0.00 H new ATOM 276 N GLU A 17 -1.805 -5.453 0.269 1.00 0.00 N ATOM 277 CA GLU A 17 -1.663 -4.541 1.441 1.00 0.00 C ATOM 278 C GLU A 17 -1.378 -3.123 0.969 1.00 0.00 C ATOM 279 O GLU A 17 -1.893 -2.164 1.513 1.00 0.00 O ATOM 280 CB GLU A 17 -0.447 -5.062 2.215 1.00 0.00 C ATOM 281 CG GLU A 17 -0.654 -4.840 3.718 1.00 0.00 C ATOM 282 CD GLU A 17 -0.917 -6.179 4.411 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.045 -6.846 4.753 1.00 0.00 O ATOM 284 OE2 GLU A 17 -2.078 -6.514 4.586 1.00 0.00 O ATOM 0 H GLU A 17 -0.994 -6.044 0.083 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.570 -4.521 2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.302 -6.123 2.011 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.455 -4.548 1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.227 -4.364 4.149 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.493 -4.164 3.882 1.00 0.00 H new ATOM 291 N LEU A 18 -0.538 -2.985 -0.026 1.00 0.00 N ATOM 292 CA LEU A 18 -0.191 -1.625 -0.514 1.00 0.00 C ATOM 293 C LEU A 18 -1.441 -0.887 -0.983 1.00 0.00 C ATOM 294 O LEU A 18 -1.672 0.225 -0.586 1.00 0.00 O ATOM 295 CB LEU A 18 0.790 -1.814 -1.682 1.00 0.00 C ATOM 296 CG LEU A 18 2.071 -0.952 -1.513 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.730 -0.766 -2.893 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.764 0.443 -0.906 1.00 0.00 C ATOM 0 H LEU A 18 -0.082 -3.754 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 18 0.255 -1.028 0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.068 -2.865 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.296 -1.549 -2.617 1.00 0.00 H new ATOM 0 HG LEU A 18 2.738 -1.473 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.631 -0.162 -2.787 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.992 -1.740 -3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.033 -0.264 -3.564 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.690 1.009 -0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.078 0.981 -1.560 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.307 0.320 0.076 1.00 0.00 H new ATOM 310 N ARG A 19 -2.244 -1.493 -1.828 1.00 0.00 N ATOM 311 CA ARG A 19 -3.487 -0.814 -2.324 1.00 0.00 C ATOM 312 C ARG A 19 -4.293 -0.215 -1.158 1.00 0.00 C ATOM 313 O ARG A 19 -4.613 0.960 -1.153 1.00 0.00 O ATOM 314 CB ARG A 19 -4.282 -1.916 -3.013 1.00 0.00 C ATOM 315 CG ARG A 19 -3.767 -2.074 -4.441 1.00 0.00 C ATOM 316 CD ARG A 19 -2.605 -3.062 -4.457 1.00 0.00 C ATOM 317 NE ARG A 19 -2.528 -3.550 -5.868 1.00 0.00 N ATOM 318 CZ ARG A 19 -2.057 -2.789 -6.837 1.00 0.00 C ATOM 319 NH1 ARG A 19 -1.627 -1.570 -6.607 1.00 0.00 N ATOM 320 NH2 ARG A 19 -2.015 -3.260 -8.053 1.00 0.00 N ATOM 0 H ARG A 19 -2.092 -2.432 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.258 0.015 -2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.177 -2.854 -2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.343 -1.668 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.568 -2.428 -5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.443 -1.109 -4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.675 -2.581 -4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.778 -3.885 -3.764 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.847 -4.494 -6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.652 -1.190 -5.661 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.268 -1.003 -7.375 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.344 -4.206 -8.245 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.653 -2.682 -8.812 1.00 0.00 H new ATOM 334 N ASP A 20 -4.595 -1.011 -0.160 1.00 0.00 N ATOM 335 CA ASP A 20 -5.352 -0.489 1.024 1.00 0.00 C ATOM 336 C ASP A 20 -4.511 0.567 1.720 1.00 0.00 C ATOM 337 O ASP A 20 -4.990 1.630 2.067 1.00 0.00 O ATOM 338 CB ASP A 20 -5.568 -1.702 1.932 1.00 0.00 C ATOM 339 CG ASP A 20 -6.748 -2.525 1.411 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.874 -2.174 1.725 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.506 -3.490 0.706 1.00 0.00 O ATOM 0 H ASP A 20 -4.350 -2.000 -0.113 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.302 -0.028 0.753 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.667 -2.315 1.959 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.762 -1.375 2.954 1.00 0.00 H new ATOM 346 N PHE A 21 -3.250 0.292 1.892 1.00 0.00 N ATOM 347 CA PHE A 21 -2.348 1.291 2.528 1.00 0.00 C ATOM 348 C PHE A 21 -2.276 2.541 1.631 1.00 0.00 C ATOM 349 O PHE A 21 -2.048 3.640 2.090 1.00 0.00 O ATOM 350 CB PHE A 21 -0.989 0.589 2.610 1.00 0.00 C ATOM 351 CG PHE A 21 -0.188 1.156 3.756 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.748 1.268 5.035 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.121 1.563 3.530 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.013 1.792 6.086 1.00 0.00 C ATOM 355 CE2 PHE A 21 1.888 2.088 4.578 1.00 0.00 C ATOM 356 CZ PHE A 21 1.333 2.203 5.857 1.00 0.00 C ATOM 0 H PHE A 21 -2.803 -0.583 1.619 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.685 1.618 3.512 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.131 -0.483 2.749 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.445 0.720 1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.765 0.950 5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.549 1.474 2.542 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.417 1.880 7.073 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.905 2.403 4.399 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.921 2.608 6.667 1.00 0.00 H new ATOM 366 N LEU A 22 -2.489 2.360 0.349 1.00 0.00 N ATOM 367 CA LEU A 22 -2.456 3.501 -0.616 1.00 0.00 C ATOM 368 C LEU A 22 -3.706 4.366 -0.448 1.00 0.00 C ATOM 369 O LEU A 22 -3.724 5.522 -0.829 1.00 0.00 O ATOM 370 CB LEU A 22 -2.437 2.857 -2.010 1.00 0.00 C ATOM 371 CG LEU A 22 -1.147 3.225 -2.748 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.066 2.662 -1.998 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.201 2.617 -4.152 1.00 0.00 C ATOM 0 H LEU A 22 -2.688 1.454 -0.074 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.592 4.146 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.515 1.774 -1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.301 3.192 -2.584 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.053 4.309 -2.806 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.979 2.929 -2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.098 3.080 -0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.015 1.577 -1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.289 2.869 -4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.290 1.533 -4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.063 3.015 -4.688 1.00 0.00 H new ATOM 385 N GLU A 23 -4.754 3.832 0.134 1.00 0.00 N ATOM 386 CA GLU A 23 -5.975 4.662 0.342 1.00 0.00 C ATOM 387 C GLU A 23 -5.612 5.786 1.308 1.00 0.00 C ATOM 388 O GLU A 23 -6.065 6.908 1.183 1.00 0.00 O ATOM 389 CB GLU A 23 -7.022 3.726 0.948 1.00 0.00 C ATOM 390 CG GLU A 23 -7.516 2.749 -0.121 1.00 0.00 C ATOM 391 CD GLU A 23 -8.712 3.357 -0.857 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.608 3.846 -0.189 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.712 3.322 -2.076 1.00 0.00 O ATOM 0 H GLU A 23 -4.814 2.870 0.469 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.359 5.108 -0.576 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.592 3.177 1.786 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.858 4.305 1.341 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.715 2.530 -0.827 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.802 1.804 0.340 1.00 0.00 H new ATOM 400 N THR A 24 -4.757 5.483 2.250 1.00 0.00 N ATOM 401 CA THR A 24 -4.303 6.525 3.220 1.00 0.00 C ATOM 402 C THR A 24 -2.892 7.001 2.845 1.00 0.00 C ATOM 403 O THR A 24 -2.033 7.165 3.689 1.00 0.00 O ATOM 404 CB THR A 24 -4.309 5.839 4.594 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.858 6.758 5.579 1.00 0.00 O ATOM 406 CG2 THR A 24 -3.387 4.616 4.578 1.00 0.00 C ATOM 0 H THR A 24 -4.353 4.557 2.390 1.00 0.00 H new ATOM 0 HA THR A 24 -4.947 7.404 3.219 1.00 0.00 H new ATOM 0 HB THR A 24 -5.323 5.515 4.827 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.013 7.161 5.288 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.400 4.138 5.558 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.734 3.909 3.825 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.371 4.930 4.340 1.00 0.00 H new ATOM 414 N PHE A 25 -2.659 7.216 1.575 1.00 0.00 N ATOM 415 CA PHE A 25 -1.308 7.677 1.105 1.00 0.00 C ATOM 416 C PHE A 25 -1.395 9.075 0.497 1.00 0.00 C ATOM 417 O PHE A 25 -0.448 9.839 0.533 1.00 0.00 O ATOM 418 CB PHE A 25 -0.884 6.645 0.039 1.00 0.00 C ATOM 419 CG PHE A 25 0.083 5.621 0.605 1.00 0.00 C ATOM 420 CD1 PHE A 25 0.098 5.323 1.974 1.00 0.00 C ATOM 421 CD2 PHE A 25 0.967 4.961 -0.258 1.00 0.00 C ATOM 422 CE1 PHE A 25 0.988 4.379 2.475 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.860 4.011 0.241 1.00 0.00 C ATOM 424 CZ PHE A 25 1.869 3.723 1.612 1.00 0.00 C ATOM 0 H PHE A 25 -3.349 7.092 0.835 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.590 7.740 1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.767 6.137 -0.348 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.419 7.160 -0.802 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.584 5.828 2.642 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.958 5.188 -1.314 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.998 4.153 3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.540 3.501 -0.426 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.560 2.991 2.003 1.00 0.00 H new ATOM 434 N THR A 26 -2.520 9.404 -0.059 1.00 0.00 N ATOM 435 CA THR A 26 -2.695 10.751 -0.679 1.00 0.00 C ATOM 436 C THR A 26 -4.085 11.308 -0.361 1.00 0.00 C ATOM 437 O THR A 26 -4.699 11.968 -1.178 1.00 0.00 O ATOM 438 CB THR A 26 -2.540 10.517 -2.183 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.436 9.496 -2.597 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.103 10.096 -2.491 1.00 0.00 C ATOM 0 H THR A 26 -3.337 8.796 -0.114 1.00 0.00 H new ATOM 0 HA THR A 26 -1.973 11.475 -0.302 1.00 0.00 H new ATOM 0 HB THR A 26 -2.767 11.438 -2.719 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.339 9.346 -3.561 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.994 9.930 -3.563 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.418 10.882 -2.174 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.871 9.175 -1.956 1.00 0.00 H new ATOM 448 N GLY A 27 -4.583 11.048 0.822 1.00 0.00 N ATOM 449 CA GLY A 27 -5.934 11.560 1.205 1.00 0.00 C ATOM 450 C GLY A 27 -6.988 10.995 0.250 1.00 0.00 C ATOM 451 O GLY A 27 -7.970 11.645 -0.057 1.00 0.00 O ATOM 0 H GLY A 27 -4.110 10.501 1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.166 11.271 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.944 12.649 1.170 1.00 0.00 H new ATOM 455 N ARG A 28 -6.787 9.791 -0.221 1.00 0.00 N ATOM 456 CA ARG A 28 -7.769 9.174 -1.162 1.00 0.00 C ATOM 457 C ARG A 28 -8.871 8.453 -0.381 1.00 0.00 C ATOM 458 O ARG A 28 -10.027 8.620 -0.734 1.00 0.00 O ATOM 459 CB ARG A 28 -6.953 8.179 -1.984 1.00 0.00 C ATOM 460 CG ARG A 28 -7.727 7.803 -3.249 1.00 0.00 C ATOM 461 CD ARG A 28 -8.733 6.688 -2.933 1.00 0.00 C ATOM 462 NE ARG A 28 -10.084 7.302 -3.132 1.00 0.00 N ATOM 463 CZ ARG A 28 -11.176 6.726 -2.669 1.00 0.00 C ATOM 464 NH1 ARG A 28 -11.128 5.590 -2.012 1.00 0.00 N ATOM 465 NH2 ARG A 28 -12.332 7.297 -2.870 1.00 0.00 N ATOM 466 OXT ARG A 28 -8.540 7.744 0.556 1.00 0.00 O ATOM 0 H ARG A 28 -5.982 9.207 0.007 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.262 9.915 -1.791 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.990 8.615 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.746 7.287 -1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.249 8.676 -3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.036 7.472 -4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.590 5.832 -3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.612 6.328 -1.911 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.161 8.185 -3.637 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.231 5.132 -1.849 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.988 5.165 -1.664 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.383 8.179 -3.380 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.184 6.862 -2.517 1.00 0.00 H new TER 480 ARG A 28