USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ 156:sc= -0.877 (180deg=-1.86!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00318 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 17.459 -7.612 -1.553 1.00 0.00 N ATOM 2 CA SER A 1 17.802 -6.267 -1.978 1.00 0.00 C ATOM 3 C SER A 1 18.819 -6.321 -3.119 1.00 0.00 C ATOM 4 O SER A 1 20.026 -6.279 -2.882 1.00 0.00 O ATOM 5 CB SER A 1 18.355 -5.444 -0.813 1.00 0.00 C ATOM 6 OG SER A 1 17.453 -5.407 0.290 1.00 0.00 O ATOM 0 H1 SER A 1 17.118 -7.589 -0.571 1.00 0.00 H new ATOM 0 H2 SER A 1 16.713 -7.991 -2.170 1.00 0.00 H new ATOM 0 H3 SER A 1 18.300 -8.220 -1.613 1.00 0.00 H new ATOM 0 HA SER A 1 16.894 -5.780 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.306 -5.867 -0.490 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.557 -4.427 -1.151 1.00 0.00 H new ATOM 0 HG SER A 1 17.843 -4.874 1.014 1.00 0.00 H new ATOM 12 N LEU A 2 18.296 -6.414 -4.333 1.00 0.00 N ATOM 13 CA LEU A 2 19.145 -6.475 -5.511 1.00 0.00 C ATOM 14 C LEU A 2 18.301 -6.196 -6.756 1.00 0.00 C ATOM 15 O LEU A 2 17.808 -7.122 -7.398 1.00 0.00 O ATOM 16 CB LEU A 2 19.893 -7.809 -5.563 1.00 0.00 C ATOM 17 CG LEU A 2 19.028 -9.068 -5.484 1.00 0.00 C ATOM 18 CD1 LEU A 2 19.798 -10.295 -5.978 1.00 0.00 C ATOM 19 CD2 LEU A 2 18.478 -9.268 -4.071 1.00 0.00 C ATOM 0 H LEU A 2 17.295 -6.449 -4.526 1.00 0.00 H new ATOM 0 HA LEU A 2 19.915 -5.705 -5.467 1.00 0.00 H new ATOM 0 HB2 LEU A 2 20.467 -7.845 -6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 2 20.610 -7.833 -4.742 1.00 0.00 H new ATOM 0 HG LEU A 2 18.173 -8.936 -6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 2 19.160 -11.176 -5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 2 20.099 -10.143 -7.015 1.00 0.00 H new ATOM 0 HD13 LEU A 2 20.684 -10.441 -5.361 1.00 0.00 H new ATOM 0 HD21 LEU A 2 17.867 -10.170 -4.043 1.00 0.00 H new ATOM 0 HD22 LEU A 2 19.306 -9.369 -3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 2 17.869 -8.408 -3.793 1.00 0.00 H new ATOM 31 N LYS A 3 18.160 -4.913 -7.060 1.00 0.00 N ATOM 32 CA LYS A 3 17.385 -4.499 -8.217 1.00 0.00 C ATOM 33 C LYS A 3 15.927 -4.923 -8.028 1.00 0.00 C ATOM 34 O LYS A 3 15.653 -6.051 -7.620 1.00 0.00 O ATOM 35 CB LYS A 3 18.018 -5.032 -9.505 1.00 0.00 C ATOM 36 CG LYS A 3 18.001 -3.968 -10.604 1.00 0.00 C ATOM 37 CD LYS A 3 19.096 -4.234 -11.641 1.00 0.00 C ATOM 38 CE LYS A 3 20.361 -3.437 -11.319 1.00 0.00 C ATOM 39 NZ LYS A 3 21.442 -3.774 -12.272 1.00 0.00 N ATOM 0 H LYS A 3 18.570 -4.147 -6.525 1.00 0.00 H new ATOM 0 HA LYS A 3 17.392 -3.413 -8.311 1.00 0.00 H new ATOM 0 HB2 LYS A 3 19.045 -5.341 -9.309 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.477 -5.916 -9.842 1.00 0.00 H new ATOM 0 HG2 LYS A 3 17.027 -3.960 -11.092 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.145 -2.982 -10.163 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.329 -5.299 -11.664 1.00 0.00 H new ATOM 0 HD3 LYS A 3 18.735 -3.965 -12.634 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.147 -2.369 -11.365 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.685 -3.653 -10.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.294 -3.224 -12.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.657 -4.789 -12.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.136 -3.545 -13.239 1.00 0.00 H new ATOM 53 N GLY A 4 15.031 -3.996 -8.332 1.00 0.00 N ATOM 54 CA GLY A 4 13.608 -4.260 -8.200 1.00 0.00 C ATOM 55 C GLY A 4 12.842 -2.979 -7.862 1.00 0.00 C ATOM 56 O GLY A 4 11.944 -2.576 -8.600 1.00 0.00 O ATOM 0 H GLY A 4 15.262 -3.062 -8.669 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.225 -4.683 -9.129 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.443 -5.003 -7.420 1.00 0.00 H new ATOM 60 N PHE A 5 13.225 -2.375 -6.747 1.00 0.00 N ATOM 61 CA PHE A 5 12.586 -1.148 -6.303 1.00 0.00 C ATOM 62 C PHE A 5 11.073 -1.337 -6.166 1.00 0.00 C ATOM 63 O PHE A 5 10.295 -0.606 -6.776 1.00 0.00 O ATOM 64 CB PHE A 5 12.861 -0.088 -7.371 1.00 0.00 C ATOM 65 CG PHE A 5 13.002 1.331 -6.818 1.00 0.00 C ATOM 66 CD1 PHE A 5 11.946 1.929 -6.203 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.182 1.995 -6.940 1.00 0.00 C ATOM 68 CE1 PHE A 5 12.076 3.246 -5.689 1.00 0.00 C ATOM 69 CE2 PHE A 5 14.313 3.312 -6.426 1.00 0.00 C ATOM 70 CZ PHE A 5 13.257 3.910 -5.812 1.00 0.00 C ATOM 0 H PHE A 5 13.970 -2.713 -6.138 1.00 0.00 H new ATOM 0 HA PHE A 5 12.979 -0.855 -5.329 1.00 0.00 H new ATOM 0 HB2 PHE A 5 13.775 -0.352 -7.903 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.051 -0.104 -8.101 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.009 1.402 -6.106 1.00 0.00 H new ATOM 0 HD2 PHE A 5 15.020 1.520 -7.428 1.00 0.00 H new ATOM 0 HE1 PHE A 5 11.238 3.721 -5.201 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.251 3.839 -6.523 1.00 0.00 H new ATOM 0 HZ PHE A 5 13.356 4.912 -5.422 1.00 0.00 H new ATOM 80 N ARG A 6 10.702 -2.322 -5.361 1.00 0.00 N ATOM 81 CA ARG A 6 9.298 -2.615 -5.136 1.00 0.00 C ATOM 82 C ARG A 6 8.880 -2.168 -3.733 1.00 0.00 C ATOM 83 O ARG A 6 7.693 -1.985 -3.464 1.00 0.00 O ATOM 84 CB ARG A 6 9.015 -4.111 -5.293 1.00 0.00 C ATOM 85 CG ARG A 6 9.769 -4.924 -4.238 1.00 0.00 C ATOM 86 CD ARG A 6 9.353 -6.396 -4.280 1.00 0.00 C ATOM 87 NE ARG A 6 10.082 -7.097 -5.360 1.00 0.00 N ATOM 88 CZ ARG A 6 9.724 -8.300 -5.858 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.642 -8.947 -5.376 1.00 0.00 N ATOM 90 NH2 ARG A 6 10.449 -8.835 -6.823 1.00 0.00 N ATOM 0 H ARG A 6 11.350 -2.927 -4.857 1.00 0.00 H new ATOM 0 HA ARG A 6 8.722 -2.068 -5.882 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.944 -4.294 -5.202 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.311 -4.438 -6.290 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.842 -4.841 -4.408 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.571 -4.514 -3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.564 -6.869 -3.321 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.278 -6.474 -4.445 1.00 0.00 H new ATOM 0 HE ARG A 6 10.907 -6.643 -5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.087 -8.528 -4.630 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.379 -9.855 -5.758 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.266 -8.340 -7.181 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.192 -9.743 -7.210 1.00 0.00 H new ATOM 103 N LEU A 7 9.877 -2.007 -2.876 1.00 0.00 N ATOM 104 CA LEU A 7 9.628 -1.585 -1.509 1.00 0.00 C ATOM 105 C LEU A 7 8.844 -0.272 -1.519 1.00 0.00 C ATOM 106 O LEU A 7 7.765 -0.185 -0.934 1.00 0.00 O ATOM 107 CB LEU A 7 10.939 -1.513 -0.723 1.00 0.00 C ATOM 108 CG LEU A 7 11.176 -2.634 0.292 1.00 0.00 C ATOM 109 CD1 LEU A 7 10.211 -2.518 1.472 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.099 -4.006 -0.379 1.00 0.00 C ATOM 0 H LEU A 7 10.860 -2.161 -3.102 1.00 0.00 H new ATOM 0 HA LEU A 7 9.012 -2.320 -0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.766 -1.512 -1.433 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.971 -0.560 -0.196 1.00 0.00 H new ATOM 0 HG LEU A 7 12.185 -2.527 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.401 -3.326 2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.358 -1.559 1.970 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.185 -2.585 1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.271 -4.785 0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.112 -4.139 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.859 -4.073 -1.158 1.00 0.00 H new ATOM 122 N VAL A 8 9.417 0.716 -2.189 1.00 0.00 N ATOM 123 CA VAL A 8 8.784 2.021 -2.284 1.00 0.00 C ATOM 124 C VAL A 8 7.393 1.866 -2.901 1.00 0.00 C ATOM 125 O VAL A 8 6.470 2.602 -2.556 1.00 0.00 O ATOM 126 CB VAL A 8 9.683 2.982 -3.066 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.947 4.287 -3.379 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.984 3.254 -2.309 1.00 0.00 C ATOM 0 H VAL A 8 10.312 0.640 -2.671 1.00 0.00 H new ATOM 0 HA VAL A 8 8.652 2.455 -1.293 1.00 0.00 H new ATOM 0 HB VAL A 8 9.940 2.506 -4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.607 4.953 -3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.062 4.071 -3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.647 4.768 -2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.604 3.939 -2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.755 3.699 -1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.521 2.317 -2.160 1.00 0.00 H new ATOM 138 N LEU A 9 7.287 0.905 -3.807 1.00 0.00 N ATOM 139 CA LEU A 9 6.024 0.643 -4.477 1.00 0.00 C ATOM 140 C LEU A 9 5.079 -0.074 -3.512 1.00 0.00 C ATOM 141 O LEU A 9 3.861 0.002 -3.659 1.00 0.00 O ATOM 142 CB LEU A 9 6.258 -0.114 -5.785 1.00 0.00 C ATOM 143 CG LEU A 9 6.312 0.739 -7.054 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.869 -0.063 -8.232 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.941 1.342 -7.367 1.00 0.00 C ATOM 0 H LEU A 9 8.055 0.298 -4.093 1.00 0.00 H new ATOM 0 HA LEU A 9 5.542 1.579 -4.760 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.195 -0.664 -5.701 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.465 -0.852 -5.901 1.00 0.00 H new ATOM 0 HG LEU A 9 6.997 1.569 -6.879 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.896 0.567 -9.121 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.878 -0.402 -7.997 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.230 -0.926 -8.419 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.007 1.944 -8.273 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.216 0.541 -7.515 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.622 1.971 -6.536 1.00 0.00 H new ATOM 157 N PHE A 10 5.677 -0.756 -2.545 1.00 0.00 N ATOM 158 CA PHE A 10 4.903 -1.487 -1.556 1.00 0.00 C ATOM 159 C PHE A 10 4.347 -0.543 -0.488 1.00 0.00 C ATOM 160 O PHE A 10 3.346 -0.850 0.157 1.00 0.00 O ATOM 161 CB PHE A 10 5.854 -2.485 -0.892 1.00 0.00 C ATOM 162 CG PHE A 10 5.220 -3.844 -0.593 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.210 -3.938 0.314 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.664 -4.959 -1.233 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.620 -5.200 0.592 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.076 -6.220 -0.955 1.00 0.00 C ATOM 167 CZ PHE A 10 4.066 -6.314 -0.048 1.00 0.00 C ATOM 0 H PHE A 10 6.688 -0.817 -2.426 1.00 0.00 H new ATOM 0 HA PHE A 10 4.061 -1.985 -2.037 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.718 -2.633 -1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.223 -2.055 0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.857 -3.053 0.823 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.465 -4.884 -1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.818 -5.275 1.311 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.430 -7.105 -1.463 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.618 -7.274 0.164 1.00 0.00 H new ATOM 177 N VAL A 11 5.022 0.588 -0.333 1.00 0.00 N ATOM 178 CA VAL A 11 4.608 1.578 0.646 1.00 0.00 C ATOM 179 C VAL A 11 3.362 2.304 0.135 1.00 0.00 C ATOM 180 O VAL A 11 2.403 2.496 0.881 1.00 0.00 O ATOM 181 CB VAL A 11 5.769 2.527 0.953 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.339 3.619 1.934 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.980 1.757 1.484 1.00 0.00 C ATOM 0 H VAL A 11 5.852 0.840 -0.869 1.00 0.00 H new ATOM 0 HA VAL A 11 4.341 1.097 1.587 1.00 0.00 H new ATOM 0 HB VAL A 11 6.062 3.011 0.021 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.182 4.280 2.135 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.521 4.196 1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.006 3.161 2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.791 2.454 1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.705 1.233 2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.308 1.034 0.737 1.00 0.00 H new ATOM 193 N LYS A 12 3.416 2.686 -1.132 1.00 0.00 N ATOM 194 CA LYS A 12 2.304 3.386 -1.751 1.00 0.00 C ATOM 195 C LYS A 12 1.130 2.420 -1.921 1.00 0.00 C ATOM 196 O LYS A 12 0.030 2.832 -2.289 1.00 0.00 O ATOM 197 CB LYS A 12 2.747 4.050 -3.056 1.00 0.00 C ATOM 198 CG LYS A 12 1.799 5.187 -3.444 1.00 0.00 C ATOM 199 CD LYS A 12 2.287 6.523 -2.881 1.00 0.00 C ATOM 200 CE LYS A 12 2.673 7.483 -4.009 1.00 0.00 C ATOM 201 NZ LYS A 12 2.279 8.869 -3.667 1.00 0.00 N ATOM 0 H LYS A 12 4.213 2.524 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 12 1.960 4.197 -1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.759 4.438 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.776 3.308 -3.854 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.726 5.250 -4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.798 4.974 -3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.505 6.971 -2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.145 6.356 -2.230 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.748 7.436 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.187 7.179 -4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.548 9.508 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.250 8.912 -3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.762 9.162 -2.794 1.00 0.00 H new ATOM 215 N ARG A 13 1.402 1.153 -1.644 1.00 0.00 N ATOM 216 CA ARG A 13 0.382 0.125 -1.761 1.00 0.00 C ATOM 217 C ARG A 13 -0.400 0.001 -0.453 1.00 0.00 C ATOM 218 O ARG A 13 -1.610 -0.219 -0.467 1.00 0.00 O ATOM 219 CB ARG A 13 1.004 -1.230 -2.107 1.00 0.00 C ATOM 220 CG ARG A 13 0.572 -1.692 -3.499 1.00 0.00 C ATOM 221 CD ARG A 13 1.251 -0.859 -4.588 1.00 0.00 C ATOM 222 NE ARG A 13 0.423 -0.858 -5.815 1.00 0.00 N ATOM 223 CZ ARG A 13 0.864 -0.453 -7.025 1.00 0.00 C ATOM 224 NH1 ARG A 13 2.130 -0.012 -7.180 1.00 0.00 N ATOM 225 NH2 ARG A 13 0.038 -0.494 -8.054 1.00 0.00 N ATOM 0 H ARG A 13 2.315 0.815 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.294 0.418 -2.565 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.091 -1.157 -2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.706 -1.971 -1.365 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.823 -2.744 -3.631 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.511 -1.609 -3.594 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.398 0.163 -4.238 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.238 -1.266 -4.806 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.541 -1.184 -5.742 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.762 0.017 -6.380 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.455 0.292 -8.098 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.917 -0.828 -7.928 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.355 -0.192 -8.975 1.00 0.00 H new ATOM 238 N TYR A 14 0.322 0.150 0.649 1.00 0.00 N ATOM 239 CA TYR A 14 -0.289 0.058 1.964 1.00 0.00 C ATOM 240 C TYR A 14 -1.154 1.286 2.253 1.00 0.00 C ATOM 241 O TYR A 14 -2.154 1.192 2.964 1.00 0.00 O ATOM 242 CB TYR A 14 0.868 0.017 2.964 1.00 0.00 C ATOM 243 CG TYR A 14 1.074 1.325 3.730 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.109 1.769 4.610 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.226 2.060 3.542 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.303 3.001 5.331 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.421 3.291 4.263 1.00 0.00 C ATOM 248 CZ TYR A 14 1.449 3.701 5.122 1.00 0.00 C ATOM 249 OH TYR A 14 1.633 4.864 5.803 1.00 0.00 O ATOM 0 H TYR A 14 1.325 0.334 0.657 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.930 -0.821 2.029 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.689 -0.786 3.679 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.787 -0.229 2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.792 1.193 4.759 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.982 1.712 2.854 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.445 3.360 6.022 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.319 3.876 4.125 1.00 0.00 H new ATOM 0 HH TYR A 14 2.496 5.255 5.555 1.00 0.00 H new ATOM 259 N VAL A 15 -0.739 2.410 1.686 1.00 0.00 N ATOM 260 CA VAL A 15 -1.464 3.655 1.874 1.00 0.00 C ATOM 261 C VAL A 15 -2.782 3.595 1.099 1.00 0.00 C ATOM 262 O VAL A 15 -3.732 4.305 1.426 1.00 0.00 O ATOM 263 CB VAL A 15 -0.584 4.839 1.469 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.125 6.148 2.049 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.868 4.612 1.890 1.00 0.00 C ATOM 0 H VAL A 15 0.090 2.484 1.096 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.713 3.798 2.926 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.609 4.918 0.382 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.481 6.974 1.746 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.135 6.320 1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.144 6.083 3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.472 5.468 1.590 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.919 4.493 2.972 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.250 3.712 1.408 1.00 0.00 H new ATOM 275 N ARG A 16 -2.796 2.743 0.084 1.00 0.00 N ATOM 276 CA ARG A 16 -3.981 2.581 -0.741 1.00 0.00 C ATOM 277 C ARG A 16 -4.926 1.553 -0.117 1.00 0.00 C ATOM 278 O ARG A 16 -6.111 1.515 -0.446 1.00 0.00 O ATOM 279 CB ARG A 16 -3.609 2.130 -2.155 1.00 0.00 C ATOM 280 CG ARG A 16 -4.772 2.353 -3.125 1.00 0.00 C ATOM 281 CD ARG A 16 -4.739 3.770 -3.704 1.00 0.00 C ATOM 282 NE ARG A 16 -5.739 3.896 -4.788 1.00 0.00 N ATOM 283 CZ ARG A 16 -5.820 4.955 -5.622 1.00 0.00 C ATOM 284 NH1 ARG A 16 -4.961 5.989 -5.502 1.00 0.00 N ATOM 285 NH2 ARG A 16 -6.753 4.963 -6.556 1.00 0.00 N ATOM 0 H ARG A 16 -2.005 2.158 -0.186 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.480 3.549 -0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.734 2.681 -2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.337 1.075 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.720 1.624 -3.934 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.718 2.189 -2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.947 4.497 -2.919 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.743 3.992 -4.088 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.408 3.136 -4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.244 5.974 -4.777 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.029 6.785 -6.136 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.398 4.177 -6.639 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.829 5.755 -7.195 1.00 0.00 H new ATOM 298 N LYS A 17 -4.369 0.746 0.772 1.00 0.00 N ATOM 299 CA LYS A 17 -5.147 -0.280 1.445 1.00 0.00 C ATOM 300 C LYS A 17 -5.730 0.295 2.738 1.00 0.00 C ATOM 301 O LYS A 17 -6.687 -0.247 3.287 1.00 0.00 O ATOM 302 CB LYS A 17 -4.305 -1.539 1.657 1.00 0.00 C ATOM 303 CG LYS A 17 -5.036 -2.780 1.142 1.00 0.00 C ATOM 304 CD LYS A 17 -4.396 -3.299 -0.147 1.00 0.00 C ATOM 305 CE LYS A 17 -5.445 -3.485 -1.245 1.00 0.00 C ATOM 306 NZ LYS A 17 -4.794 -3.801 -2.535 1.00 0.00 N ATOM 0 H LYS A 17 -3.386 0.781 1.043 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.988 -0.589 0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.351 -1.434 1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.082 -1.658 2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.015 -3.561 1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.084 -2.540 0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.631 -2.599 -0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.896 -4.248 0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.129 -4.288 -0.970 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.041 -2.578 -1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.520 -3.924 -3.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.159 -3.022 -2.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.245 -4.679 -2.441 1.00 0.00 H new ATOM 320 N MET A 18 -5.127 1.387 3.187 1.00 0.00 N ATOM 321 CA MET A 18 -5.575 2.042 4.405 1.00 0.00 C ATOM 322 C MET A 18 -6.876 2.812 4.167 1.00 0.00 C ATOM 323 O MET A 18 -7.799 2.742 4.976 1.00 0.00 O ATOM 324 CB MET A 18 -4.492 3.006 4.893 1.00 0.00 C ATOM 325 CG MET A 18 -3.885 2.525 6.213 1.00 0.00 C ATOM 326 SD MET A 18 -4.426 3.574 7.552 1.00 0.00 S ATOM 327 CE MET A 18 -4.809 2.336 8.780 1.00 0.00 C ATOM 0 H MET A 18 -4.333 1.834 2.729 1.00 0.00 H new ATOM 0 HA MET A 18 -5.761 1.278 5.160 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.710 3.092 4.139 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.918 4.001 5.025 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.182 1.494 6.405 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.797 2.536 6.148 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.164 2.822 9.688 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.584 1.671 8.397 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.913 1.757 9.005 1.00 0.00 H new ATOM 337 N ARG A 19 -6.906 3.529 3.054 1.00 0.00 N ATOM 338 CA ARG A 19 -8.078 4.312 2.699 1.00 0.00 C ATOM 339 C ARG A 19 -9.193 3.397 2.187 1.00 0.00 C ATOM 340 O ARG A 19 -10.355 3.563 2.555 1.00 0.00 O ATOM 341 CB ARG A 19 -7.744 5.348 1.624 1.00 0.00 C ATOM 342 CG ARG A 19 -7.556 6.736 2.240 1.00 0.00 C ATOM 343 CD ARG A 19 -6.131 6.912 2.770 1.00 0.00 C ATOM 344 NE ARG A 19 -6.063 8.098 3.653 1.00 0.00 N ATOM 345 CZ ARG A 19 -6.510 8.120 4.926 1.00 0.00 C ATOM 346 NH1 ARG A 19 -7.063 7.020 5.478 1.00 0.00 N ATOM 347 NH2 ARG A 19 -6.398 9.235 5.623 1.00 0.00 N ATOM 0 H ARG A 19 -6.138 3.585 2.386 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.413 4.832 3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.835 5.053 1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.543 5.380 0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.767 7.501 1.493 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.270 6.877 3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.826 6.021 3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.436 7.027 1.938 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.653 8.952 3.276 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.146 6.162 4.932 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.398 7.046 6.441 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.979 10.062 5.198 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.731 9.270 6.587 1.00 0.00 H new ATOM 360 N LYS A 20 -8.799 2.451 1.348 1.00 0.00 N ATOM 361 CA LYS A 20 -9.750 1.510 0.781 1.00 0.00 C ATOM 362 C LYS A 20 -9.607 0.159 1.487 1.00 0.00 C ATOM 363 O LYS A 20 -8.690 -0.605 1.192 1.00 0.00 O ATOM 364 CB LYS A 20 -9.585 1.429 -0.738 1.00 0.00 C ATOM 365 CG LYS A 20 -10.498 2.436 -1.442 1.00 0.00 C ATOM 366 CD LYS A 20 -9.686 3.577 -2.057 1.00 0.00 C ATOM 367 CE LYS A 20 -10.306 4.935 -1.719 1.00 0.00 C ATOM 368 NZ LYS A 20 -11.009 5.490 -2.898 1.00 0.00 N ATOM 0 H LYS A 20 -7.834 2.316 1.047 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.771 1.853 0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.547 1.625 -1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.818 0.420 -1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.070 1.931 -2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.217 2.840 -0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.661 3.539 -1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.640 3.453 -3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.004 4.826 -0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.528 5.626 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.424 6.411 -2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.334 5.612 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.764 4.837 -3.191 1.00 0.00 H new ATOM 382 N LEU A 21 -10.527 -0.091 2.406 1.00 0.00 N ATOM 383 CA LEU A 21 -10.516 -1.335 3.157 1.00 0.00 C ATOM 384 C LEU A 21 -11.636 -2.244 2.648 1.00 0.00 C ATOM 385 O LEU A 21 -11.377 -3.343 2.161 1.00 0.00 O ATOM 386 CB LEU A 21 -10.585 -1.056 4.659 1.00 0.00 C ATOM 387 CG LEU A 21 -9.988 -2.131 5.570 1.00 0.00 C ATOM 388 CD1 LEU A 21 -10.719 -3.463 5.396 1.00 0.00 C ATOM 389 CD2 LEU A 21 -8.482 -2.268 5.343 1.00 0.00 C ATOM 0 H LEU A 21 -11.285 0.547 2.648 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.577 -1.866 2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.073 -0.115 4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.630 -0.914 4.934 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.129 -1.819 6.605 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.276 -4.210 6.054 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.772 -3.336 5.648 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.631 -3.794 4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.083 -3.038 6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.294 -2.546 4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.994 -1.318 5.558 1.00 0.00 H new ATOM 401 N LYS A 22 -12.860 -1.751 2.779 1.00 0.00 N ATOM 402 CA LYS A 22 -14.022 -2.505 2.339 1.00 0.00 C ATOM 403 C LYS A 22 -15.228 -1.569 2.254 1.00 0.00 C ATOM 404 O LYS A 22 -16.109 -1.606 3.113 1.00 0.00 O ATOM 405 CB LYS A 22 -14.246 -3.719 3.243 1.00 0.00 C ATOM 406 CG LYS A 22 -14.763 -4.913 2.437 1.00 0.00 C ATOM 407 CD LYS A 22 -13.693 -6.001 2.324 1.00 0.00 C ATOM 408 CE LYS A 22 -13.955 -7.134 3.318 1.00 0.00 C ATOM 409 NZ LYS A 22 -13.835 -8.448 2.649 1.00 0.00 N ATOM 0 H LYS A 22 -13.072 -0.839 3.184 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.860 -2.908 1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.312 -3.986 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.961 -3.467 4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -15.653 -5.321 2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.059 -4.584 1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.680 -6.399 1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.710 -5.569 2.510 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.245 -7.073 4.143 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -14.952 -7.027 3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.016 -9.206 3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.529 -8.509 1.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.876 -8.554 2.262 1.00 0.00 H new ATOM 423 N LEU A 23 -15.232 -0.752 1.212 1.00 0.00 N ATOM 424 CA LEU A 23 -16.317 0.192 1.004 1.00 0.00 C ATOM 425 C LEU A 23 -16.914 -0.023 -0.388 1.00 0.00 C ATOM 426 O LEU A 23 -18.126 -0.184 -0.529 1.00 0.00 O ATOM 427 CB LEU A 23 -15.836 1.624 1.252 1.00 0.00 C ATOM 428 CG LEU A 23 -16.563 2.394 2.355 1.00 0.00 C ATOM 429 CD1 LEU A 23 -18.045 2.568 2.018 1.00 0.00 C ATOM 430 CD2 LEU A 23 -16.360 1.724 3.716 1.00 0.00 C ATOM 0 H LEU A 23 -14.501 -0.724 0.502 1.00 0.00 H new ATOM 0 HA LEU A 23 -17.116 0.019 1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -14.775 1.592 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.931 2.184 0.322 1.00 0.00 H new ATOM 0 HG LEU A 23 -16.128 3.392 2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -18.538 3.119 2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -18.143 3.121 1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.511 1.589 1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -16.887 2.291 4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -16.752 0.707 3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.296 1.696 3.952 1.00 0.00 H new TER 442 LEU A 23