USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 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+ -179:sc= 0 (180deg=-0.000696) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= -0.0312 (180deg=-1.02) 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 12.211 8.609 -4.082 1.00 0.00 N ATOM 2 CA SER A 1 12.503 9.825 -4.822 1.00 0.00 C ATOM 3 C SER A 1 12.620 9.513 -6.315 1.00 0.00 C ATOM 4 O SER A 1 11.959 10.144 -7.138 1.00 0.00 O ATOM 5 CB SER A 1 13.788 10.484 -4.315 1.00 0.00 C ATOM 6 OG SER A 1 13.947 11.805 -4.825 1.00 0.00 O ATOM 0 H1 SER A 1 12.116 8.832 -3.071 1.00 0.00 H new ATOM 0 H2 SER A 1 11.322 8.196 -4.430 1.00 0.00 H new ATOM 0 H3 SER A 1 12.985 7.927 -4.215 1.00 0.00 H new ATOM 0 HA SER A 1 11.682 10.525 -4.667 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.774 10.515 -3.226 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.646 9.877 -4.606 1.00 0.00 H new ATOM 0 HG SER A 1 14.777 12.192 -4.477 1.00 0.00 H new ATOM 12 N LEU A 2 13.466 8.540 -6.619 1.00 0.00 N ATOM 13 CA LEU A 2 13.678 8.136 -7.999 1.00 0.00 C ATOM 14 C LEU A 2 13.452 6.628 -8.125 1.00 0.00 C ATOM 15 O LEU A 2 12.521 6.191 -8.799 1.00 0.00 O ATOM 16 CB LEU A 2 15.055 8.595 -8.486 1.00 0.00 C ATOM 17 CG LEU A 2 15.077 9.866 -9.336 1.00 0.00 C ATOM 18 CD1 LEU A 2 16.342 10.683 -9.069 1.00 0.00 C ATOM 19 CD2 LEU A 2 14.911 9.535 -10.821 1.00 0.00 C ATOM 0 H LEU A 2 14.013 8.019 -5.933 1.00 0.00 H new ATOM 0 HA LEU A 2 12.955 8.623 -8.654 1.00 0.00 H new ATOM 0 HB2 LEU A 2 15.692 8.753 -7.616 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.501 7.787 -9.065 1.00 0.00 H new ATOM 0 HG LEU A 2 14.228 10.485 -9.047 1.00 0.00 H new ATOM 0 HD11 LEU A 2 16.332 11.581 -9.686 1.00 0.00 H new ATOM 0 HD12 LEU A 2 16.377 10.966 -8.017 1.00 0.00 H new ATOM 0 HD13 LEU A 2 17.220 10.085 -9.313 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.930 10.456 -11.403 1.00 0.00 H new ATOM 0 HD22 LEU A 2 15.725 8.886 -11.142 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.959 9.027 -10.976 1.00 0.00 H new ATOM 31 N LYS A 3 14.321 5.875 -7.467 1.00 0.00 N ATOM 32 CA LYS A 3 14.227 4.425 -7.497 1.00 0.00 C ATOM 33 C LYS A 3 14.633 3.863 -6.133 1.00 0.00 C ATOM 34 O LYS A 3 15.074 4.607 -5.259 1.00 0.00 O ATOM 35 CB LYS A 3 15.043 3.860 -8.662 1.00 0.00 C ATOM 36 CG LYS A 3 16.544 3.976 -8.387 1.00 0.00 C ATOM 37 CD LYS A 3 17.360 3.471 -9.579 1.00 0.00 C ATOM 38 CE LYS A 3 18.696 4.209 -9.681 1.00 0.00 C ATOM 39 NZ LYS A 3 19.734 3.325 -10.258 1.00 0.00 N ATOM 0 H LYS A 3 15.093 6.241 -6.910 1.00 0.00 H new ATOM 0 HA LYS A 3 13.198 4.114 -7.677 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.779 2.815 -8.823 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.795 4.396 -9.578 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.800 5.015 -8.180 1.00 0.00 H new ATOM 0 HG3 LYS A 3 16.800 3.401 -7.497 1.00 0.00 H new ATOM 0 HD2 LYS A 3 17.539 2.401 -9.475 1.00 0.00 H new ATOM 0 HD3 LYS A 3 16.792 3.611 -10.499 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.581 5.098 -10.302 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.007 4.548 -8.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.634 3.842 -10.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.855 2.490 -9.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.442 3.022 -11.209 1.00 0.00 H new ATOM 53 N GLY A 4 14.467 2.556 -5.995 1.00 0.00 N ATOM 54 CA GLY A 4 14.811 1.886 -4.752 1.00 0.00 C ATOM 55 C GLY A 4 15.020 0.387 -4.977 1.00 0.00 C ATOM 56 O GLY A 4 16.156 -0.077 -5.073 1.00 0.00 O ATOM 0 H GLY A 4 14.099 1.943 -6.723 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.718 2.325 -4.337 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.018 2.041 -4.020 1.00 0.00 H new ATOM 60 N PHE A 5 13.908 -0.328 -5.054 1.00 0.00 N ATOM 61 CA PHE A 5 13.956 -1.765 -5.265 1.00 0.00 C ATOM 62 C PHE A 5 12.558 -2.328 -5.526 1.00 0.00 C ATOM 63 O PHE A 5 12.378 -3.170 -6.406 1.00 0.00 O ATOM 64 CB PHE A 5 14.512 -2.388 -3.982 1.00 0.00 C ATOM 65 CG PHE A 5 15.340 -3.653 -4.213 1.00 0.00 C ATOM 66 CD1 PHE A 5 14.726 -4.865 -4.278 1.00 0.00 C ATOM 67 CD2 PHE A 5 16.690 -3.567 -4.353 1.00 0.00 C ATOM 68 CE1 PHE A 5 15.493 -6.040 -4.493 1.00 0.00 C ATOM 69 CE2 PHE A 5 17.457 -4.742 -4.568 1.00 0.00 C ATOM 70 CZ PHE A 5 16.843 -5.954 -4.632 1.00 0.00 C ATOM 0 H PHE A 5 12.968 0.060 -4.974 1.00 0.00 H new ATOM 0 HA PHE A 5 14.578 -1.993 -6.131 1.00 0.00 H new ATOM 0 HB2 PHE A 5 15.130 -1.650 -3.470 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.682 -2.626 -3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 5 13.654 -4.933 -4.166 1.00 0.00 H new ATOM 0 HD2 PHE A 5 17.178 -2.605 -4.301 1.00 0.00 H new ATOM 0 HE1 PHE A 5 15.005 -7.002 -4.546 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.529 -4.674 -4.681 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.427 -6.848 -4.793 1.00 0.00 H new ATOM 80 N ARG A 6 11.603 -1.839 -4.748 1.00 0.00 N ATOM 81 CA ARG A 6 10.227 -2.283 -4.885 1.00 0.00 C ATOM 82 C ARG A 6 9.444 -1.990 -3.603 1.00 0.00 C ATOM 83 O ARG A 6 8.225 -1.827 -3.638 1.00 0.00 O ATOM 84 CB ARG A 6 10.158 -3.782 -5.184 1.00 0.00 C ATOM 85 CG ARG A 6 9.794 -4.032 -6.650 1.00 0.00 C ATOM 86 CD ARG A 6 10.231 -5.431 -7.091 1.00 0.00 C ATOM 87 NE ARG A 6 9.190 -6.421 -6.737 1.00 0.00 N ATOM 88 CZ ARG A 6 9.368 -7.758 -6.791 1.00 0.00 C ATOM 89 NH1 ARG A 6 10.550 -8.277 -7.185 1.00 0.00 N ATOM 90 NH2 ARG A 6 8.368 -8.551 -6.452 1.00 0.00 N ATOM 0 H ARG A 6 11.756 -1.140 -4.021 1.00 0.00 H new ATOM 0 HA ARG A 6 9.785 -1.737 -5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 6 11.118 -4.246 -4.960 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.418 -4.252 -4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.718 -3.923 -6.785 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.272 -3.282 -7.280 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.406 -5.444 -8.167 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.174 -5.695 -6.611 1.00 0.00 H new ATOM 0 HE ARG A 6 8.281 -6.071 -6.433 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.318 -7.658 -7.445 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.676 -9.289 -7.223 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.478 -8.151 -6.155 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.486 -9.564 -6.487 1.00 0.00 H new ATOM 103 N LEU A 7 10.178 -1.931 -2.501 1.00 0.00 N ATOM 104 CA LEU A 7 9.568 -1.660 -1.210 1.00 0.00 C ATOM 105 C LEU A 7 8.823 -0.325 -1.273 1.00 0.00 C ATOM 106 O LEU A 7 7.737 -0.190 -0.712 1.00 0.00 O ATOM 107 CB LEU A 7 10.616 -1.728 -0.097 1.00 0.00 C ATOM 108 CG LEU A 7 10.654 -3.027 0.711 1.00 0.00 C ATOM 109 CD1 LEU A 7 9.364 -3.212 1.511 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.945 -4.226 -0.194 1.00 0.00 C ATOM 0 H LEU A 7 11.189 -2.066 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 7 8.831 -2.426 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.599 -1.571 -0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.441 -0.901 0.591 1.00 0.00 H new ATOM 0 HG LEU A 7 11.471 -2.960 1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.417 -4.142 2.076 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.240 -2.376 2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.515 -3.250 0.829 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.967 -5.137 0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.165 -4.308 -0.951 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.911 -4.089 -0.681 1.00 0.00 H new ATOM 122 N VAL A 8 9.438 0.627 -1.959 1.00 0.00 N ATOM 123 CA VAL A 8 8.847 1.947 -2.102 1.00 0.00 C ATOM 124 C VAL A 8 7.493 1.821 -2.805 1.00 0.00 C ATOM 125 O VAL A 8 6.594 2.629 -2.578 1.00 0.00 O ATOM 126 CB VAL A 8 9.815 2.878 -2.833 1.00 0.00 C ATOM 127 CG1 VAL A 8 9.172 4.241 -3.097 1.00 0.00 C ATOM 128 CG2 VAL A 8 11.123 3.030 -2.053 1.00 0.00 C ATOM 0 H VAL A 8 10.339 0.511 -2.422 1.00 0.00 H new ATOM 0 HA VAL A 8 8.666 2.392 -1.124 1.00 0.00 H new ATOM 0 HB VAL A 8 10.050 2.427 -3.797 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.882 4.883 -3.618 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.282 4.110 -3.712 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.894 4.702 -2.149 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.794 3.697 -2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.913 3.447 -1.068 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.595 2.054 -1.940 1.00 0.00 H new ATOM 138 N LEU A 9 7.391 0.801 -3.645 1.00 0.00 N ATOM 139 CA LEU A 9 6.162 0.559 -4.383 1.00 0.00 C ATOM 140 C LEU A 9 5.146 -0.121 -3.463 1.00 0.00 C ATOM 141 O LEU A 9 3.940 -0.017 -3.680 1.00 0.00 O ATOM 142 CB LEU A 9 6.453 -0.224 -5.664 1.00 0.00 C ATOM 143 CG LEU A 9 6.634 0.610 -6.935 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.517 -0.120 -7.948 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.280 1.002 -7.530 1.00 0.00 C ATOM 0 H LEU A 9 8.139 0.133 -3.831 1.00 0.00 H new ATOM 0 HA LEU A 9 5.719 1.501 -4.706 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.357 -0.813 -5.508 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.638 -0.928 -5.829 1.00 0.00 H new ATOM 0 HG LEU A 9 7.148 1.534 -6.668 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.630 0.494 -8.842 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.497 -0.305 -7.509 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.054 -1.070 -8.216 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.437 1.594 -8.432 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.718 0.102 -7.779 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.720 1.590 -6.803 1.00 0.00 H new ATOM 157 N PHE A 10 5.671 -0.802 -2.456 1.00 0.00 N ATOM 158 CA PHE A 10 4.824 -1.499 -1.502 1.00 0.00 C ATOM 159 C PHE A 10 4.241 -0.527 -0.473 1.00 0.00 C ATOM 160 O PHE A 10 3.209 -0.807 0.135 1.00 0.00 O ATOM 161 CB PHE A 10 5.708 -2.518 -0.780 1.00 0.00 C ATOM 162 CG PHE A 10 4.927 -3.609 -0.045 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.366 -3.346 1.165 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.794 -4.843 -0.603 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.641 -4.360 1.847 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.070 -5.855 0.078 1.00 0.00 C ATOM 167 CZ PHE A 10 3.509 -5.593 1.288 1.00 0.00 C ATOM 0 H PHE A 10 6.672 -0.886 -2.279 1.00 0.00 H new ATOM 0 HA PHE A 10 3.993 -1.977 -2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.372 -2.987 -1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.340 -1.993 -0.064 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.471 -2.367 1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.240 -5.052 -1.564 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.195 -4.152 2.808 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.964 -6.834 -0.365 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.958 -6.364 1.806 1.00 0.00 H new ATOM 177 N VAL A 11 4.927 0.594 -0.311 1.00 0.00 N ATOM 178 CA VAL A 11 4.491 1.609 0.632 1.00 0.00 C ATOM 179 C VAL A 11 3.296 2.365 0.047 1.00 0.00 C ATOM 180 O VAL A 11 2.306 2.599 0.738 1.00 0.00 O ATOM 181 CB VAL A 11 5.661 2.528 0.992 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.198 3.681 1.885 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.792 1.740 1.657 1.00 0.00 C ATOM 0 H VAL A 11 5.783 0.822 -0.817 1.00 0.00 H new ATOM 0 HA VAL A 11 4.160 1.147 1.562 1.00 0.00 H new ATOM 0 HB VAL A 11 6.048 2.955 0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.048 4.319 2.126 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.443 4.266 1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.773 3.280 2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.611 2.416 1.903 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.422 1.272 2.569 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.150 0.970 0.973 1.00 0.00 H new ATOM 193 N LYS A 12 3.429 2.725 -1.221 1.00 0.00 N ATOM 194 CA LYS A 12 2.373 3.450 -1.908 1.00 0.00 C ATOM 195 C LYS A 12 1.172 2.523 -2.108 1.00 0.00 C ATOM 196 O LYS A 12 0.102 2.968 -2.521 1.00 0.00 O ATOM 197 CB LYS A 12 2.900 4.062 -3.206 1.00 0.00 C ATOM 198 CG LYS A 12 2.500 5.534 -3.321 1.00 0.00 C ATOM 199 CD LYS A 12 0.993 5.676 -3.544 1.00 0.00 C ATOM 200 CE LYS A 12 0.666 6.988 -4.262 1.00 0.00 C ATOM 201 NZ LYS A 12 -0.162 7.858 -3.399 1.00 0.00 N ATOM 0 H LYS A 12 4.252 2.528 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 12 2.031 4.290 -1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.986 3.973 -3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.508 3.507 -4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.789 6.065 -2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.039 5.998 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.628 4.834 -4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.475 5.643 -2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.589 7.503 -4.529 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.137 6.779 -5.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.742 8.485 -3.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.783 7.270 -2.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.456 8.431 -2.790 1.00 0.00 H new ATOM 215 N ARG A 13 1.390 1.251 -1.806 1.00 0.00 N ATOM 216 CA ARG A 13 0.339 0.258 -1.947 1.00 0.00 C ATOM 217 C ARG A 13 -0.345 0.013 -0.601 1.00 0.00 C ATOM 218 O ARG A 13 -1.490 -0.436 -0.553 1.00 0.00 O ATOM 219 CB ARG A 13 0.897 -1.065 -2.476 1.00 0.00 C ATOM 220 CG ARG A 13 0.544 -1.259 -3.951 1.00 0.00 C ATOM 221 CD ARG A 13 1.680 -0.779 -4.856 1.00 0.00 C ATOM 222 NE ARG A 13 1.261 -0.845 -6.273 1.00 0.00 N ATOM 223 CZ ARG A 13 1.109 -1.993 -6.966 1.00 0.00 C ATOM 224 NH1 ARG A 13 1.341 -3.185 -6.375 1.00 0.00 N ATOM 225 NH2 ARG A 13 0.730 -1.934 -8.229 1.00 0.00 N ATOM 0 H ARG A 13 2.279 0.886 -1.464 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.387 0.645 -2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.980 -1.082 -2.352 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.496 -1.893 -1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.341 -2.312 -4.144 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.368 -0.710 -4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.955 0.243 -4.597 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.565 -1.396 -4.701 1.00 0.00 H new ATOM 0 HE ARG A 13 1.075 0.033 -6.757 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.633 -3.222 -5.398 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.224 -4.048 -6.905 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.556 -1.030 -8.668 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.611 -2.793 -8.766 1.00 0.00 H new ATOM 238 N TYR A 14 0.385 0.318 0.462 1.00 0.00 N ATOM 239 CA TYR A 14 -0.136 0.136 1.807 1.00 0.00 C ATOM 240 C TYR A 14 -1.064 1.288 2.194 1.00 0.00 C ATOM 241 O TYR A 14 -1.980 1.109 2.995 1.00 0.00 O ATOM 242 CB TYR A 14 1.080 0.141 2.735 1.00 0.00 C ATOM 243 CG TYR A 14 1.155 1.362 3.654 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.182 1.565 4.612 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.195 2.260 3.526 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.253 2.713 5.478 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.265 3.409 4.392 1.00 0.00 C ATOM 248 CZ TYR A 14 1.291 3.579 5.325 1.00 0.00 C ATOM 249 OH TYR A 14 1.358 4.663 6.142 1.00 0.00 O ATOM 0 H TYR A 14 1.334 0.690 0.419 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.709 -0.789 1.876 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.061 -0.761 3.347 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.986 0.098 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.632 0.863 4.712 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.956 2.101 2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.501 2.883 6.232 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.073 4.120 4.302 1.00 0.00 H new ATOM 0 HH TYR A 14 2.152 5.192 5.919 1.00 0.00 H new ATOM 259 N VAL A 15 -0.796 2.446 1.608 1.00 0.00 N ATOM 260 CA VAL A 15 -1.597 3.627 1.883 1.00 0.00 C ATOM 261 C VAL A 15 -2.921 3.528 1.123 1.00 0.00 C ATOM 262 O VAL A 15 -3.903 4.167 1.497 1.00 0.00 O ATOM 263 CB VAL A 15 -0.802 4.889 1.537 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.317 6.094 2.326 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.694 4.677 1.775 1.00 0.00 C ATOM 0 H VAL A 15 -0.036 2.592 0.944 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.836 3.689 2.945 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.946 5.096 0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.736 6.977 2.062 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.366 6.265 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.217 5.900 3.394 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.235 5.588 1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.865 4.433 2.824 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.049 3.858 1.150 1.00 0.00 H new ATOM 275 N ARG A 16 -2.905 2.723 0.072 1.00 0.00 N ATOM 276 CA ARG A 16 -4.093 2.532 -0.743 1.00 0.00 C ATOM 277 C ARG A 16 -5.039 1.532 -0.076 1.00 0.00 C ATOM 278 O ARG A 16 -6.236 1.522 -0.358 1.00 0.00 O ATOM 279 CB ARG A 16 -3.727 2.025 -2.140 1.00 0.00 C ATOM 280 CG ARG A 16 -4.404 2.866 -3.223 1.00 0.00 C ATOM 281 CD ARG A 16 -3.382 3.368 -4.246 1.00 0.00 C ATOM 282 NE ARG A 16 -3.067 4.791 -3.991 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.774 5.824 -4.495 1.00 0.00 C ATOM 284 NH1 ARG A 16 -4.844 5.602 -5.289 1.00 0.00 N ATOM 285 NH2 ARG A 16 -3.402 7.057 -4.203 1.00 0.00 N ATOM 0 H ARG A 16 -2.088 2.195 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.589 3.498 -0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.645 2.059 -2.271 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.028 0.982 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.166 2.272 -3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.912 3.714 -2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.473 2.770 -4.187 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.777 3.250 -5.255 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.266 5.004 -3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.124 4.647 -5.512 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.372 6.389 -5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.591 7.217 -3.605 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.925 7.849 -4.576 1.00 0.00 H new ATOM 298 N LYS A 17 -4.466 0.716 0.796 1.00 0.00 N ATOM 299 CA LYS A 17 -5.244 -0.287 1.506 1.00 0.00 C ATOM 300 C LYS A 17 -5.764 0.312 2.815 1.00 0.00 C ATOM 301 O LYS A 17 -6.757 -0.162 3.365 1.00 0.00 O ATOM 302 CB LYS A 17 -4.425 -1.564 1.696 1.00 0.00 C ATOM 303 CG LYS A 17 -4.873 -2.653 0.720 1.00 0.00 C ATOM 304 CD LYS A 17 -3.673 -3.433 0.179 1.00 0.00 C ATOM 305 CE LYS A 17 -3.714 -3.511 -1.349 1.00 0.00 C ATOM 306 NZ LYS A 17 -2.396 -3.922 -1.882 1.00 0.00 N ATOM 0 H LYS A 17 -3.473 0.728 1.028 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.115 -0.580 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.367 -1.348 1.545 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.534 -1.921 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.559 -3.336 1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.421 -2.202 -0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.748 -2.952 0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.670 -4.439 0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.478 -4.223 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.993 -2.541 -1.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.441 -3.970 -2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.675 -3.228 -1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.144 -4.857 -1.503 1.00 0.00 H new ATOM 320 N MET A 18 -5.072 1.344 3.273 1.00 0.00 N ATOM 321 CA MET A 18 -5.452 2.011 4.507 1.00 0.00 C ATOM 322 C MET A 18 -6.752 2.796 4.327 1.00 0.00 C ATOM 323 O MET A 18 -7.633 2.749 5.184 1.00 0.00 O ATOM 324 CB MET A 18 -4.335 2.963 4.937 1.00 0.00 C ATOM 325 CG MET A 18 -4.658 3.615 6.284 1.00 0.00 C ATOM 326 SD MET A 18 -4.421 5.381 6.179 1.00 0.00 S ATOM 327 CE MET A 18 -5.827 5.938 7.127 1.00 0.00 C ATOM 0 H MET A 18 -4.250 1.735 2.812 1.00 0.00 H new ATOM 0 HA MET A 18 -5.611 1.253 5.274 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.395 2.417 5.010 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.198 3.734 4.179 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.687 3.394 6.567 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.017 3.199 7.062 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.833 7.027 7.163 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.745 5.585 6.657 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.763 5.542 8.140 1.00 0.00 H new ATOM 337 N ARG A 19 -6.832 3.499 3.207 1.00 0.00 N ATOM 338 CA ARG A 19 -8.010 4.293 2.904 1.00 0.00 C ATOM 339 C ARG A 19 -9.152 3.390 2.434 1.00 0.00 C ATOM 340 O ARG A 19 -10.251 3.435 2.984 1.00 0.00 O ATOM 341 CB ARG A 19 -7.711 5.331 1.821 1.00 0.00 C ATOM 342 CG ARG A 19 -7.251 6.653 2.441 1.00 0.00 C ATOM 343 CD ARG A 19 -5.734 6.670 2.632 1.00 0.00 C ATOM 344 NE ARG A 19 -5.106 7.554 1.624 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.078 8.901 1.711 1.00 0.00 C ATOM 346 NH1 ARG A 19 -5.643 9.531 2.762 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.490 9.592 0.752 1.00 0.00 N ATOM 0 H ARG A 19 -6.100 3.535 2.498 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.304 4.811 3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.939 4.951 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.603 5.499 1.217 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.550 7.483 1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.744 6.799 3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.490 7.018 3.636 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.336 5.659 2.539 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.667 7.118 0.813 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.096 8.989 3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.618 10.549 2.820 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.066 9.108 -0.039 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.460 10.610 0.802 1.00 0.00 H new ATOM 360 N LYS A 20 -8.854 2.591 1.420 1.00 0.00 N ATOM 361 CA LYS A 20 -9.841 1.680 0.868 1.00 0.00 C ATOM 362 C LYS A 20 -10.196 0.624 1.918 1.00 0.00 C ATOM 363 O LYS A 20 -9.598 0.586 2.992 1.00 0.00 O ATOM 364 CB LYS A 20 -9.348 1.090 -0.454 1.00 0.00 C ATOM 365 CG LYS A 20 -10.456 1.104 -1.509 1.00 0.00 C ATOM 366 CD LYS A 20 -10.474 2.432 -2.267 1.00 0.00 C ATOM 367 CE LYS A 20 -9.851 2.279 -3.656 1.00 0.00 C ATOM 368 NZ LYS A 20 -10.745 2.846 -4.691 1.00 0.00 N ATOM 0 H LYS A 20 -7.941 2.556 0.966 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.760 2.215 0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.492 1.660 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.006 0.067 -0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.306 0.283 -2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.421 0.942 -1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.500 2.787 -2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.927 3.186 -1.700 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.885 2.783 -3.685 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.667 1.225 -3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.307 2.734 -5.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.657 2.347 -4.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.900 3.857 -4.500 1.00 0.00 H new ATOM 382 N LEU A 21 -11.166 -0.208 1.570 1.00 0.00 N ATOM 383 CA LEU A 21 -11.607 -1.261 2.468 1.00 0.00 C ATOM 384 C LEU A 21 -11.516 -2.609 1.750 1.00 0.00 C ATOM 385 O LEU A 21 -11.937 -2.735 0.602 1.00 0.00 O ATOM 386 CB LEU A 21 -13.001 -0.949 3.015 1.00 0.00 C ATOM 387 CG LEU A 21 -13.048 -0.257 4.380 1.00 0.00 C ATOM 388 CD1 LEU A 21 -14.302 0.608 4.513 1.00 0.00 C ATOM 389 CD2 LEU A 21 -12.929 -1.275 5.515 1.00 0.00 C ATOM 0 H LEU A 21 -11.659 -0.174 0.678 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.953 -1.318 3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.520 -0.319 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.560 -1.882 3.084 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.189 0.410 4.455 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -14.311 1.088 5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -14.302 1.371 3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -15.188 -0.018 4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.965 -0.757 6.473 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.754 -1.985 5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.983 -1.809 5.427 1.00 0.00 H new ATOM 401 N LYS A 22 -10.964 -3.584 2.458 1.00 0.00 N ATOM 402 CA LYS A 22 -10.812 -4.918 1.903 1.00 0.00 C ATOM 403 C LYS A 22 -12.069 -5.282 1.111 1.00 0.00 C ATOM 404 O LYS A 22 -13.113 -5.569 1.694 1.00 0.00 O ATOM 405 CB LYS A 22 -10.467 -5.921 3.005 1.00 0.00 C ATOM 406 CG LYS A 22 -9.725 -7.131 2.433 1.00 0.00 C ATOM 407 CD LYS A 22 -8.242 -6.819 2.228 1.00 0.00 C ATOM 408 CE LYS A 22 -7.638 -7.712 1.142 1.00 0.00 C ATOM 409 NZ LYS A 22 -7.278 -9.034 1.699 1.00 0.00 N ATOM 0 H LYS A 22 -10.617 -3.476 3.411 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.975 -4.947 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.851 -5.437 3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.380 -6.251 3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.832 -7.980 3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.174 -7.421 1.483 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.122 -5.772 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.703 -6.964 3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.351 -7.836 0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.753 -7.235 0.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.870 -9.627 0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.581 -8.911 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.130 -9.494 2.079 1.00 0.00 H new ATOM 423 N LEU A 23 -11.928 -5.259 -0.207 1.00 0.00 N ATOM 424 CA LEU A 23 -13.039 -5.584 -1.085 1.00 0.00 C ATOM 425 C LEU A 23 -12.694 -6.834 -1.897 1.00 0.00 C ATOM 426 O LEU A 23 -12.624 -7.934 -1.350 1.00 0.00 O ATOM 427 CB LEU A 23 -13.412 -4.375 -1.946 1.00 0.00 C ATOM 428 CG LEU A 23 -14.897 -4.009 -1.980 1.00 0.00 C ATOM 429 CD1 LEU A 23 -15.724 -5.131 -2.611 1.00 0.00 C ATOM 430 CD2 LEU A 23 -15.403 -3.640 -0.584 1.00 0.00 C ATOM 0 H LEU A 23 -11.061 -5.020 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 23 -13.929 -5.819 -0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -12.853 -3.511 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -13.081 -4.565 -2.967 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.017 -3.127 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -16.776 -4.845 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -15.383 -5.304 -3.632 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -15.603 -6.044 -2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -16.461 -3.384 -0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -15.268 -4.488 0.088 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -14.841 -2.785 -0.208 1.00 0.00 H new TER 442 LEU A 23