USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 VAL N :NH3+ -162:sc= -0.0719 (180deg=-0.827) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.369 (180deg=-1.34) USER MOD Single : A 15 LYS NZ :NH3+ -130:sc= -0.129 (180deg=-0.685) USER MOD Single : A 18 SER OG : rot -34:sc= 0.0771 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0243 (180deg=-0.229) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.583 K(o=-0.58,f=-3.8!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.829 -0.706 -0.533 1.00 0.00 N ATOM 2 CA VAL A 1 2.449 -0.410 -1.819 1.00 0.00 C ATOM 3 C VAL A 1 2.258 -1.562 -2.800 1.00 0.00 C ATOM 4 O VAL A 1 2.103 -1.348 -4.002 1.00 0.00 O ATOM 5 CB VAL A 1 3.955 -0.128 -1.664 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.557 0.309 -2.991 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.191 0.925 -0.591 1.00 0.00 C ATOM 0 H1 VAL A 1 1.701 0.177 0.002 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.903 -1.154 -0.689 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.440 -1.352 0.006 1.00 0.00 H new ATOM 0 HA VAL A 1 1.958 0.481 -2.209 1.00 0.00 H new ATOM 0 HB VAL A 1 4.449 -1.049 -1.354 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.622 0.504 -2.861 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.420 -0.480 -3.730 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.061 1.217 -3.334 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.260 1.112 -0.494 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.684 1.849 -0.870 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.797 0.569 0.361 1.00 0.00 H new ATOM 17 N SER A 2 2.270 -2.784 -2.278 1.00 0.00 N ATOM 18 CA SER A 2 2.101 -3.971 -3.108 1.00 0.00 C ATOM 19 C SER A 2 0.628 -4.209 -3.423 1.00 0.00 C ATOM 20 O SER A 2 0.290 -4.916 -4.372 1.00 0.00 O ATOM 21 CB SER A 2 2.688 -5.198 -2.406 1.00 0.00 C ATOM 22 OG SER A 2 2.856 -6.273 -3.313 1.00 0.00 O ATOM 0 H SER A 2 2.395 -2.978 -1.284 1.00 0.00 H new ATOM 0 HA SER A 2 2.633 -3.807 -4.045 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.649 -4.941 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.031 -5.504 -1.592 1.00 0.00 H new ATOM 0 HG SER A 2 3.234 -7.044 -2.840 1.00 0.00 H new ATOM 28 N VAL A 3 -0.247 -3.611 -2.619 1.00 0.00 N ATOM 29 CA VAL A 3 -1.685 -3.756 -2.812 1.00 0.00 C ATOM 30 C VAL A 3 -2.195 -2.796 -3.881 1.00 0.00 C ATOM 31 O VAL A 3 -3.273 -2.992 -4.443 1.00 0.00 O ATOM 32 CB VAL A 3 -2.455 -3.504 -1.502 1.00 0.00 C ATOM 33 CG1 VAL A 3 -3.945 -3.729 -1.707 1.00 0.00 C ATOM 34 CG2 VAL A 3 -1.920 -4.395 -0.391 1.00 0.00 C ATOM 0 H VAL A 3 0.015 -3.022 -1.829 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.859 -4.782 -3.136 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.307 -2.465 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.473 -3.546 -0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.314 -3.045 -2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.117 -4.757 -2.026 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.475 -4.204 0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.037 -5.441 -0.675 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.864 -4.179 -0.228 1.00 0.00 H new ATOM 44 N ASP A 4 -1.414 -1.758 -4.158 1.00 0.00 N ATOM 45 CA ASP A 4 -1.785 -0.767 -5.161 1.00 0.00 C ATOM 46 C ASP A 4 -1.875 -1.403 -6.545 1.00 0.00 C ATOM 47 O ASP A 4 -2.881 -1.285 -7.245 1.00 0.00 O ATOM 48 CB ASP A 4 -0.772 0.379 -5.177 1.00 0.00 C ATOM 49 CG ASP A 4 -0.680 1.051 -6.533 1.00 0.00 C ATOM 50 OD1 ASP A 4 -1.572 1.866 -6.853 1.00 0.00 O ATOM 51 OD2 ASP A 4 0.283 0.764 -7.273 1.00 0.00 O ATOM 0 H ASP A 4 -0.519 -1.581 -3.702 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.766 -0.370 -4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.052 1.118 -4.427 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.209 -0.003 -4.897 1.00 0.00 H new ATOM 56 N PRO A 5 -0.798 -2.092 -6.951 1.00 0.00 N ATOM 57 CA PRO A 5 -0.730 -2.759 -8.255 1.00 0.00 C ATOM 58 C PRO A 5 -1.656 -3.968 -8.336 1.00 0.00 C ATOM 59 O PRO A 5 -1.811 -4.574 -9.396 1.00 0.00 O ATOM 60 CB PRO A 5 0.733 -3.199 -8.352 1.00 0.00 C ATOM 61 CG PRO A 5 1.186 -3.325 -6.939 1.00 0.00 C ATOM 62 CD PRO A 5 0.436 -2.274 -6.168 1.00 0.00 C ATOM 0 HA PRO A 5 -1.047 -2.103 -9.066 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.827 -4.146 -8.884 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.331 -2.468 -8.896 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.974 -4.321 -6.549 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.262 -3.174 -6.859 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.222 -2.599 -5.150 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.005 -1.347 -6.094 1.00 0.00 H new ATOM 70 N PHE A 6 -2.271 -4.314 -7.209 1.00 0.00 N ATOM 71 CA PHE A 6 -3.181 -5.451 -7.153 1.00 0.00 C ATOM 72 C PHE A 6 -4.628 -4.984 -7.028 1.00 0.00 C ATOM 73 O PHE A 6 -5.560 -5.784 -7.108 1.00 0.00 O ATOM 74 CB PHE A 6 -2.824 -6.360 -5.976 1.00 0.00 C ATOM 75 CG PHE A 6 -1.978 -7.539 -6.364 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.564 -8.709 -6.820 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.597 -7.477 -6.273 1.00 0.00 C ATOM 78 CE1 PHE A 6 -1.787 -9.795 -7.177 1.00 0.00 C ATOM 79 CE2 PHE A 6 0.185 -8.560 -6.629 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.411 -9.720 -7.082 1.00 0.00 C ATOM 0 H PHE A 6 -2.155 -3.823 -6.323 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.078 -6.013 -8.081 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.295 -5.775 -5.223 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.743 -6.719 -5.513 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.639 -8.773 -6.897 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.126 -6.572 -5.920 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.256 -10.702 -7.530 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.261 -8.499 -6.553 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.198 -10.567 -7.362 1.00 0.00 H new ATOM 90 N TYR A 7 -4.808 -3.682 -6.831 1.00 0.00 N ATOM 91 CA TYR A 7 -6.141 -3.107 -6.691 1.00 0.00 C ATOM 92 C TYR A 7 -6.980 -3.368 -7.938 1.00 0.00 C ATOM 93 O TYR A 7 -8.120 -3.823 -7.848 1.00 0.00 O ATOM 94 CB TYR A 7 -6.045 -1.603 -6.433 1.00 0.00 C ATOM 95 CG TYR A 7 -6.199 -1.227 -4.976 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.173 -1.823 -4.185 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.371 -0.277 -4.392 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.318 -1.483 -2.853 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.507 0.068 -3.062 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.482 -0.537 -2.297 1.00 0.00 C ATOM 101 OH TYR A 7 -6.622 -0.195 -0.971 1.00 0.00 O ATOM 0 H TYR A 7 -4.048 -3.005 -6.765 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.628 -3.585 -5.841 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.081 -1.242 -6.793 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.814 -1.093 -7.014 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.828 -2.565 -4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.608 0.200 -4.989 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.081 -1.955 -2.252 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.854 0.807 -2.623 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.956 0.484 -0.736 1.00 0.00 H new ATOM 111 N GLU A 8 -6.406 -3.077 -9.102 1.00 0.00 N ATOM 112 CA GLU A 8 -7.101 -3.280 -10.368 1.00 0.00 C ATOM 113 C GLU A 8 -7.328 -4.765 -10.632 1.00 0.00 C ATOM 114 O GLU A 8 -8.197 -5.141 -11.417 1.00 0.00 O ATOM 115 CB GLU A 8 -6.303 -2.662 -11.518 1.00 0.00 C ATOM 116 CG GLU A 8 -5.649 -1.337 -11.162 1.00 0.00 C ATOM 117 CD GLU A 8 -5.125 -0.600 -12.380 1.00 0.00 C ATOM 118 OE1 GLU A 8 -5.780 -0.668 -13.441 1.00 0.00 O ATOM 119 OE2 GLU A 8 -4.061 0.045 -12.271 1.00 0.00 O ATOM 0 H GLU A 8 -5.463 -2.700 -9.194 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.072 -2.788 -10.303 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.532 -3.365 -11.833 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.966 -2.513 -12.370 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.372 -0.707 -10.644 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.827 -1.516 -10.469 1.00 0.00 H new ATOM 126 N MET A 9 -6.538 -5.605 -9.970 1.00 0.00 N ATOM 127 CA MET A 9 -6.653 -7.050 -10.133 1.00 0.00 C ATOM 128 C MET A 9 -7.800 -7.602 -9.292 1.00 0.00 C ATOM 129 O MET A 9 -8.655 -8.332 -9.795 1.00 0.00 O ATOM 130 CB MET A 9 -5.342 -7.734 -9.741 1.00 0.00 C ATOM 131 CG MET A 9 -4.104 -6.999 -10.226 1.00 0.00 C ATOM 132 SD MET A 9 -3.991 -6.939 -12.024 1.00 0.00 S ATOM 133 CE MET A 9 -2.540 -7.951 -12.307 1.00 0.00 C ATOM 0 H MET A 9 -5.812 -5.310 -9.317 1.00 0.00 H new ATOM 0 HA MET A 9 -6.863 -7.257 -11.182 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.299 -7.824 -8.656 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.335 -8.746 -10.145 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.112 -5.983 -9.832 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.216 -7.488 -9.826 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.340 -8.010 -13.377 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.682 -7.507 -11.802 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.713 -8.953 -11.915 1.00 0.00 H new ATOM 143 N LEU A 10 -7.812 -7.249 -8.012 1.00 0.00 N ATOM 144 CA LEU A 10 -8.855 -7.710 -7.101 1.00 0.00 C ATOM 145 C LEU A 10 -10.166 -6.975 -7.358 1.00 0.00 C ATOM 146 O LEU A 10 -11.242 -7.570 -7.311 1.00 0.00 O ATOM 147 CB LEU A 10 -8.418 -7.505 -5.649 1.00 0.00 C ATOM 148 CG LEU A 10 -7.030 -8.034 -5.285 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.393 -7.164 -4.212 1.00 0.00 C ATOM 150 CD2 LEU A 10 -7.115 -9.480 -4.820 1.00 0.00 C ATOM 0 H LEU A 10 -7.112 -6.645 -7.581 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.015 -8.773 -7.279 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.447 -6.438 -5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.150 -7.985 -4.999 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.403 -7.996 -6.175 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.406 -7.555 -3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.297 -6.143 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.019 -7.170 -3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.118 -9.839 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.759 -9.543 -3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.529 -10.095 -5.619 1.00 0.00 H new ATOM 162 N ALA A 11 -10.068 -5.678 -7.632 1.00 0.00 N ATOM 163 CA ALA A 11 -11.246 -4.863 -7.901 1.00 0.00 C ATOM 164 C ALA A 11 -11.757 -5.088 -9.320 1.00 0.00 C ATOM 165 O ALA A 11 -12.843 -5.632 -9.520 1.00 0.00 O ATOM 166 CB ALA A 11 -10.931 -3.391 -7.679 1.00 0.00 C ATOM 0 H ALA A 11 -9.185 -5.169 -7.673 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.032 -5.164 -7.208 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.820 -2.794 -7.884 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.620 -3.237 -6.646 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.127 -3.086 -8.349 1.00 0.00 H new ATOM 172 N ALA A 12 -10.968 -4.666 -10.303 1.00 0.00 N ATOM 173 CA ALA A 12 -11.340 -4.823 -11.703 1.00 0.00 C ATOM 174 C ALA A 12 -11.147 -6.264 -12.164 1.00 0.00 C ATOM 175 O ALA A 12 -10.022 -6.703 -12.404 1.00 0.00 O ATOM 176 CB ALA A 12 -10.530 -3.875 -12.574 1.00 0.00 C ATOM 0 H ALA A 12 -10.066 -4.212 -10.155 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.397 -4.576 -11.802 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.818 -4.003 -13.617 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.722 -2.846 -12.268 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.468 -4.095 -12.461 1.00 0.00 H new ATOM 182 N ARG A 13 -12.250 -6.995 -12.286 1.00 0.00 N ATOM 183 CA ARG A 13 -12.201 -8.387 -12.717 1.00 0.00 C ATOM 184 C ARG A 13 -11.985 -8.482 -14.224 1.00 0.00 C ATOM 185 O ARG A 13 -11.830 -9.573 -14.773 1.00 0.00 O ATOM 186 CB ARG A 13 -13.492 -9.109 -12.329 1.00 0.00 C ATOM 187 CG ARG A 13 -14.496 -9.215 -13.465 1.00 0.00 C ATOM 188 CD ARG A 13 -14.935 -7.842 -13.951 1.00 0.00 C ATOM 189 NE ARG A 13 -16.357 -7.608 -13.717 1.00 0.00 N ATOM 190 CZ ARG A 13 -16.847 -7.143 -12.573 1.00 0.00 C ATOM 191 NH1 ARG A 13 -16.033 -6.864 -11.565 1.00 0.00 N ATOM 192 NH2 ARG A 13 -18.153 -6.956 -12.437 1.00 0.00 N ATOM 0 H ARG A 13 -13.189 -6.646 -12.092 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.360 -8.867 -12.216 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.246 -10.111 -11.978 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.955 -8.583 -11.494 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.054 -9.771 -14.292 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.367 -9.779 -13.131 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.353 -7.074 -13.442 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.723 -7.749 -15.016 1.00 0.00 H new ATOM 0 HE ARG A 13 -17.010 -7.813 -14.473 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.028 -7.006 -11.667 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.411 -6.507 -10.688 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.782 -7.169 -13.211 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.528 -6.599 -11.558 1.00 0.00 H new ATOM 206 N LYS A 14 -11.978 -7.332 -14.890 1.00 0.00 N ATOM 207 CA LYS A 14 -11.781 -7.284 -16.333 1.00 0.00 C ATOM 208 C LYS A 14 -10.321 -7.541 -16.693 1.00 0.00 C ATOM 209 O LYS A 14 -9.993 -7.810 -17.848 1.00 0.00 O ATOM 210 CB LYS A 14 -12.221 -5.925 -16.884 1.00 0.00 C ATOM 211 CG LYS A 14 -11.508 -4.748 -16.240 1.00 0.00 C ATOM 212 CD LYS A 14 -12.475 -3.864 -15.470 1.00 0.00 C ATOM 213 CE LYS A 14 -13.283 -2.976 -16.404 1.00 0.00 C ATOM 214 NZ LYS A 14 -14.550 -3.630 -16.832 1.00 0.00 N ATOM 0 H LYS A 14 -12.107 -6.420 -14.452 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.391 -8.067 -16.783 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.043 -5.903 -17.959 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.295 -5.813 -16.737 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.734 -5.115 -15.566 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.009 -4.159 -17.009 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.150 -4.487 -14.883 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.921 -3.244 -14.766 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.511 -2.035 -15.904 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.685 -2.733 -17.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.257 -2.902 -17.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.372 -4.214 -17.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.907 -4.232 -16.063 1.00 0.00 H new ATOM 228 N LYS A 15 -9.448 -7.459 -15.694 1.00 0.00 N ATOM 229 CA LYS A 15 -8.023 -7.685 -15.904 1.00 0.00 C ATOM 230 C LYS A 15 -7.745 -9.153 -16.213 1.00 0.00 C ATOM 231 O LYS A 15 -7.159 -9.479 -17.245 1.00 0.00 O ATOM 232 CB LYS A 15 -7.230 -7.255 -14.667 1.00 0.00 C ATOM 233 CG LYS A 15 -5.867 -6.669 -14.993 1.00 0.00 C ATOM 234 CD LYS A 15 -5.715 -5.265 -14.430 1.00 0.00 C ATOM 235 CE LYS A 15 -6.412 -4.235 -15.305 1.00 0.00 C ATOM 236 NZ LYS A 15 -5.836 -4.193 -16.678 1.00 0.00 N ATOM 0 H LYS A 15 -9.703 -7.238 -14.731 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.707 -7.085 -16.758 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.810 -6.518 -14.112 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.099 -8.116 -14.012 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.087 -7.312 -14.586 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.729 -6.646 -16.074 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.130 -5.229 -13.423 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.657 -5.018 -14.348 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.475 -4.468 -15.364 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.327 -3.250 -14.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.619 -3.209 -16.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.964 -4.759 -16.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.523 -4.582 -17.355 1.00 0.00 H new ATOM 250 N ARG A 16 -8.171 -10.033 -15.313 1.00 0.00 N ATOM 251 CA ARG A 16 -7.968 -11.466 -15.490 1.00 0.00 C ATOM 252 C ARG A 16 -8.640 -11.956 -16.770 1.00 0.00 C ATOM 253 O ARG A 16 -8.297 -13.015 -17.296 1.00 0.00 O ATOM 254 CB ARG A 16 -8.517 -12.234 -14.287 1.00 0.00 C ATOM 255 CG ARG A 16 -9.902 -11.778 -13.854 1.00 0.00 C ATOM 256 CD ARG A 16 -10.464 -12.669 -12.758 1.00 0.00 C ATOM 257 NE ARG A 16 -9.412 -13.228 -11.913 1.00 0.00 N ATOM 258 CZ ARG A 16 -8.649 -12.496 -11.108 1.00 0.00 C ATOM 259 NH1 ARG A 16 -8.822 -11.183 -11.039 1.00 0.00 N ATOM 260 NH2 ARG A 16 -7.713 -13.077 -10.370 1.00 0.00 N ATOM 0 H ARG A 16 -8.659 -9.779 -14.454 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.896 -11.648 -15.569 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.553 -13.296 -14.530 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.828 -12.122 -13.450 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.853 -10.749 -13.498 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.574 -11.787 -14.712 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.156 -12.094 -12.143 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.036 -13.480 -13.208 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.254 -14.235 -11.942 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.542 -10.733 -11.604 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.235 -10.623 -10.420 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.578 -14.087 -10.420 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.128 -12.514 -9.753 1.00 0.00 H new ATOM 274 N ILE A 17 -9.598 -11.179 -17.263 1.00 0.00 N ATOM 275 CA ILE A 17 -10.317 -11.534 -18.481 1.00 0.00 C ATOM 276 C ILE A 17 -9.520 -11.150 -19.722 1.00 0.00 C ATOM 277 O ILE A 17 -9.436 -11.917 -20.681 1.00 0.00 O ATOM 278 CB ILE A 17 -11.697 -10.852 -18.538 1.00 0.00 C ATOM 279 CG1 ILE A 17 -12.549 -11.272 -17.339 1.00 0.00 C ATOM 280 CG2 ILE A 17 -12.403 -11.195 -19.842 1.00 0.00 C ATOM 281 CD1 ILE A 17 -13.818 -10.464 -17.186 1.00 0.00 C ATOM 0 H ILE A 17 -9.894 -10.300 -16.839 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.455 -12.615 -18.463 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.554 -9.772 -18.497 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.809 -12.326 -17.440 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.955 -11.176 -16.430 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.377 -10.706 -19.868 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.801 -10.850 -20.683 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.537 -12.275 -19.910 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.371 -10.817 -16.316 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.566 -9.412 -17.053 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.433 -10.580 -18.079 1.00 0.00 H new ATOM 293 N SER A 18 -8.935 -9.956 -19.697 1.00 0.00 N ATOM 294 CA SER A 18 -8.145 -9.468 -20.822 1.00 0.00 C ATOM 295 C SER A 18 -6.742 -10.066 -20.799 1.00 0.00 C ATOM 296 O SER A 18 -6.050 -10.093 -21.817 1.00 0.00 O ATOM 297 CB SER A 18 -8.062 -7.941 -20.789 1.00 0.00 C ATOM 298 OG SER A 18 -7.156 -7.501 -19.793 1.00 0.00 O ATOM 0 H SER A 18 -8.993 -9.309 -18.910 1.00 0.00 H new ATOM 0 HA SER A 18 -8.638 -9.778 -21.743 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.744 -7.570 -21.763 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.050 -7.524 -20.596 1.00 0.00 H new ATOM 0 HG SER A 18 -7.192 -8.110 -19.026 1.00 0.00 H new ATOM 304 N VAL A 19 -6.327 -10.544 -19.630 1.00 0.00 N ATOM 305 CA VAL A 19 -5.007 -11.142 -19.474 1.00 0.00 C ATOM 306 C VAL A 19 -4.838 -12.348 -20.391 1.00 0.00 C ATOM 307 O VAL A 19 -5.791 -13.083 -20.650 1.00 0.00 O ATOM 308 CB VAL A 19 -4.757 -11.578 -18.018 1.00 0.00 C ATOM 309 CG1 VAL A 19 -5.467 -12.891 -17.725 1.00 0.00 C ATOM 310 CG2 VAL A 19 -3.265 -11.697 -17.746 1.00 0.00 C ATOM 0 H VAL A 19 -6.886 -10.529 -18.777 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.279 -10.378 -19.746 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.164 -10.816 -17.354 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.279 -13.184 -16.692 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.539 -12.767 -17.878 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.092 -13.665 -18.395 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.107 -12.006 -16.713 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.831 -12.438 -18.417 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.787 -10.732 -17.913 1.00 0.00 H new ATOM 320 N LYS A 20 -3.618 -12.547 -20.879 1.00 0.00 N ATOM 321 CA LYS A 20 -3.322 -13.666 -21.766 1.00 0.00 C ATOM 322 C LYS A 20 -3.394 -14.991 -21.014 1.00 0.00 C ATOM 323 O LYS A 20 -3.543 -16.053 -21.618 1.00 0.00 O ATOM 324 CB LYS A 20 -1.934 -13.496 -22.389 1.00 0.00 C ATOM 325 CG LYS A 20 -1.729 -12.148 -23.058 1.00 0.00 C ATOM 326 CD LYS A 20 -2.629 -11.986 -24.272 1.00 0.00 C ATOM 327 CE LYS A 20 -2.023 -12.635 -25.506 1.00 0.00 C ATOM 328 NZ LYS A 20 -0.846 -11.875 -26.011 1.00 0.00 N ATOM 0 H LYS A 20 -2.818 -11.948 -20.675 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.071 -13.677 -22.558 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.179 -13.626 -21.614 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.776 -14.285 -23.124 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.934 -11.351 -22.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.687 -12.045 -23.360 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.602 -12.431 -24.066 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.797 -10.926 -24.463 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.722 -13.655 -25.269 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.777 -12.699 -26.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.649 -12.152 -26.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.049 -10.856 -25.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.017 -12.086 -25.419 1.00 0.00 H new ATOM 342 N LYS A 21 -3.289 -14.922 -19.691 1.00 0.00 N ATOM 343 CA LYS A 21 -3.345 -16.115 -18.855 1.00 0.00 C ATOM 344 C LYS A 21 -4.685 -16.827 -19.012 1.00 0.00 C ATOM 345 O LYS A 21 -4.745 -18.055 -19.064 1.00 0.00 O ATOM 346 CB LYS A 21 -3.122 -15.745 -17.387 1.00 0.00 C ATOM 347 CG LYS A 21 -2.526 -16.871 -16.560 1.00 0.00 C ATOM 348 CD LYS A 21 -2.346 -16.462 -15.108 1.00 0.00 C ATOM 349 CE LYS A 21 -1.179 -15.501 -14.939 1.00 0.00 C ATOM 350 NZ LYS A 21 -1.001 -15.088 -13.520 1.00 0.00 N ATOM 0 H LYS A 21 -3.165 -14.051 -19.175 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.554 -16.791 -19.178 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.462 -14.879 -17.335 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.074 -15.447 -16.947 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.174 -17.746 -16.615 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.563 -17.161 -16.979 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.260 -15.993 -14.745 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.179 -17.349 -14.497 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.264 -15.974 -15.297 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.344 -14.618 -15.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.196 -14.434 -13.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.864 -14.614 -13.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.818 -15.928 -12.934 1.00 0.00 H new ATOM 364 N LYS A 22 -5.759 -16.048 -19.088 1.00 0.00 N ATOM 365 CA LYS A 22 -7.098 -16.603 -19.242 1.00 0.00 C ATOM 366 C LYS A 22 -7.314 -17.117 -20.662 1.00 0.00 C ATOM 367 O LYS A 22 -8.201 -17.934 -20.907 1.00 0.00 O ATOM 368 CB LYS A 22 -8.152 -15.545 -18.906 1.00 0.00 C ATOM 369 CG LYS A 22 -9.577 -16.002 -19.169 1.00 0.00 C ATOM 370 CD LYS A 22 -10.057 -15.567 -20.543 1.00 0.00 C ATOM 371 CE LYS A 22 -11.453 -14.966 -20.481 1.00 0.00 C ATOM 372 NZ LYS A 22 -12.502 -15.959 -20.843 1.00 0.00 N ATOM 0 H LYS A 22 -5.728 -15.029 -19.045 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.199 -17.441 -18.552 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.056 -15.269 -17.856 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.953 -14.647 -19.491 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.632 -17.088 -19.090 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.238 -15.593 -18.405 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.363 -14.836 -20.957 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.058 -16.423 -21.217 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.642 -14.589 -19.476 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.511 -14.113 -21.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.439 -15.510 -20.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.337 -16.300 -21.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.464 -16.761 -20.182 1.00 0.00 H new ATOM 386 N GLN A 23 -6.496 -16.634 -21.592 1.00 0.00 N ATOM 387 CA GLN A 23 -6.599 -17.046 -22.987 1.00 0.00 C ATOM 388 C GLN A 23 -6.011 -18.439 -23.187 1.00 0.00 C ATOM 389 O GLN A 23 -6.662 -19.324 -23.742 1.00 0.00 O ATOM 390 CB GLN A 23 -5.881 -16.043 -23.891 1.00 0.00 C ATOM 391 CG GLN A 23 -6.254 -14.596 -23.610 1.00 0.00 C ATOM 392 CD GLN A 23 -7.680 -14.272 -24.011 1.00 0.00 C ATOM 393 OE1 GLN A 23 -8.618 -14.977 -23.636 1.00 0.00 O ATOM 394 NE2 GLN A 23 -7.851 -13.202 -24.777 1.00 0.00 N ATOM 0 H GLN A 23 -5.756 -15.958 -21.405 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.655 -17.075 -23.254 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.804 -16.162 -23.769 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.112 -16.274 -24.931 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.124 -14.391 -22.547 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.571 -13.938 -24.147 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.045 -12.646 -25.064 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.788 -12.935 -25.078 1.00 0.00 H new ATOM 403 N GLU A 24 -4.776 -18.626 -22.732 1.00 0.00 N ATOM 404 CA GLU A 24 -4.100 -19.912 -22.863 1.00 0.00 C ATOM 405 C GLU A 24 -4.806 -20.984 -22.037 1.00 0.00 C ATOM 406 O GLU A 24 -4.933 -22.130 -22.467 1.00 0.00 O ATOM 407 CB GLU A 24 -2.640 -19.793 -22.424 1.00 0.00 C ATOM 408 CG GLU A 24 -1.748 -19.118 -23.452 1.00 0.00 C ATOM 409 CD GLU A 24 -0.278 -19.193 -23.089 1.00 0.00 C ATOM 410 OE1 GLU A 24 0.195 -20.299 -22.751 1.00 0.00 O ATOM 411 OE2 GLU A 24 0.401 -18.146 -23.143 1.00 0.00 O ATOM 0 H GLU A 24 -4.223 -17.904 -22.270 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.133 -20.206 -23.912 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.595 -19.231 -21.491 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.250 -20.789 -22.215 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.902 -19.586 -24.424 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.041 -18.073 -23.551 1.00 0.00 H new ATOM 418 N GLN A 25 -5.262 -20.601 -20.848 1.00 0.00 N ATOM 419 CA GLN A 25 -5.953 -21.529 -19.961 1.00 0.00 C ATOM 420 C GLN A 25 -7.266 -21.998 -20.580 1.00 0.00 C ATOM 421 O GLN A 25 -7.811 -21.371 -21.488 1.00 0.00 O ATOM 422 CB GLN A 25 -6.220 -20.870 -18.607 1.00 0.00 C ATOM 423 CG GLN A 25 -5.079 -21.034 -17.615 1.00 0.00 C ATOM 424 CD GLN A 25 -5.341 -20.323 -16.302 1.00 0.00 C ATOM 425 OE1 GLN A 25 -6.419 -19.768 -16.087 1.00 0.00 O ATOM 426 NE2 GLN A 25 -4.353 -20.335 -15.415 1.00 0.00 N ATOM 0 H GLN A 25 -5.165 -19.656 -20.478 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.311 -22.398 -19.814 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.407 -19.807 -18.760 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -7.127 -21.295 -18.178 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.919 -22.095 -17.424 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.160 -20.647 -18.056 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.476 -20.807 -15.635 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.471 -19.872 -14.514 1.00 0.00 H new ATOM 435 N PRO A 26 -7.788 -23.127 -20.077 1.00 0.00 N ATOM 436 CA PRO A 26 -9.043 -23.704 -20.565 1.00 0.00 C ATOM 437 C PRO A 26 -10.255 -22.860 -20.187 1.00 0.00 C ATOM 438 O PRO A 26 -10.516 -21.823 -20.798 1.00 0.00 O ATOM 439 CB PRO A 26 -9.102 -25.066 -19.869 1.00 0.00 C ATOM 440 CG PRO A 26 -8.284 -24.896 -18.635 1.00 0.00 C ATOM 441 CD PRO A 26 -7.192 -23.926 -18.993 1.00 0.00 C ATOM 0 HA PRO A 26 -9.067 -23.765 -21.653 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -10.128 -25.344 -19.629 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.699 -25.854 -20.506 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.891 -24.515 -17.814 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.868 -25.849 -18.308 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.912 -23.304 -18.143 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.289 -24.441 -19.323 1.00 0.00 H new TER 449 PRO A 26