USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 5 TYR OH : rot 114:sc= 0.212 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.034 (180deg=-0.288) USER MOD Single : A 10 HIS : no HE2:sc= 0.275 K(o=0.28,f=-2.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot -53:sc= 0.00117 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.440 6.968 3.409 1.00 0.00 N ATOM 30 CA LEU A 3 4.228 6.983 4.225 1.00 0.00 C ATOM 31 C LEU A 3 3.188 6.003 3.680 1.00 0.00 C ATOM 32 O LEU A 3 1.989 6.288 3.671 1.00 0.00 O ATOM 33 CB LEU A 3 3.632 8.400 4.295 1.00 0.00 C ATOM 34 CG LEU A 3 3.133 8.992 2.965 1.00 0.00 C ATOM 35 CD1 LEU A 3 2.165 10.134 3.227 1.00 0.00 C ATOM 36 CD2 LEU A 3 4.295 9.482 2.111 1.00 0.00 C ATOM 0 HA LEU A 3 4.504 6.670 5.232 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.800 8.387 4.999 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.387 9.070 4.707 1.00 0.00 H new ATOM 0 HG LEU A 3 2.617 8.202 2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.820 10.544 2.278 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.311 9.764 3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.669 10.915 3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.912 9.895 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.843 10.254 2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.962 8.649 1.892 1.00 0.00 H new ATOM 48 N CYS A 4 3.648 4.849 3.227 1.00 0.00 N ATOM 49 CA CYS A 4 2.753 3.843 2.688 1.00 0.00 C ATOM 50 C CYS A 4 2.140 3.023 3.816 1.00 0.00 C ATOM 51 O CYS A 4 2.707 2.914 4.904 1.00 0.00 O ATOM 52 CB CYS A 4 3.469 2.908 1.712 1.00 0.00 C ATOM 53 SG CYS A 4 4.296 3.714 0.287 1.00 0.00 S ATOM 0 H CYS A 4 4.634 4.587 3.222 1.00 0.00 H new ATOM 0 HA CYS A 4 1.968 4.367 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.216 2.339 2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.743 2.191 1.328 1.00 0.00 H new ATOM 58 N TYR A 5 0.990 2.445 3.540 1.00 0.00 N ATOM 59 CA TYR A 5 0.282 1.625 4.508 1.00 0.00 C ATOM 60 C TYR A 5 0.348 0.154 4.127 1.00 0.00 C ATOM 61 O TYR A 5 0.229 -0.207 2.954 1.00 0.00 O ATOM 62 CB TYR A 5 -1.175 2.100 4.657 1.00 0.00 C ATOM 63 CG TYR A 5 -1.899 2.355 3.345 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.137 1.325 2.448 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.339 3.630 3.006 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.785 1.550 1.255 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.994 3.863 1.808 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.211 2.817 0.937 1.00 0.00 C ATOM 69 OH TYR A 5 -3.857 3.032 -0.258 1.00 0.00 O ATOM 0 H TYR A 5 0.518 2.528 2.640 1.00 0.00 H new ATOM 0 HA TYR A 5 0.772 1.736 5.475 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.730 1.352 5.223 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.185 3.017 5.246 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.807 0.326 2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.167 4.451 3.687 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.958 0.733 0.570 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.332 4.858 1.558 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.787 3.289 -0.086 1.00 0.00 H new ATOM 79 N CYS A 6 0.547 -0.688 5.125 1.00 0.00 N ATOM 80 CA CYS A 6 0.620 -2.116 4.900 1.00 0.00 C ATOM 81 C CYS A 6 -0.783 -2.700 4.964 1.00 0.00 C ATOM 82 O CYS A 6 -1.445 -2.612 6.001 1.00 0.00 O ATOM 83 CB CYS A 6 1.498 -2.784 5.948 1.00 0.00 C ATOM 84 SG CYS A 6 1.744 -4.557 5.655 1.00 0.00 S ATOM 0 H CYS A 6 0.661 -0.405 6.098 1.00 0.00 H new ATOM 0 HA CYS A 6 1.058 -2.297 3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.469 -2.288 5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.048 -2.644 6.931 1.00 0.00 H new ATOM 89 N ARG A 7 -1.246 -3.275 3.867 1.00 0.00 N ATOM 90 CA ARG A 7 -2.589 -3.849 3.821 1.00 0.00 C ATOM 91 C ARG A 7 -2.587 -5.231 3.185 1.00 0.00 C ATOM 92 O ARG A 7 -2.136 -5.407 2.055 1.00 0.00 O ATOM 93 CB ARG A 7 -3.550 -2.947 3.030 1.00 0.00 C ATOM 94 CG ARG A 7 -3.673 -1.523 3.555 1.00 0.00 C ATOM 95 CD ARG A 7 -3.959 -1.489 5.048 1.00 0.00 C ATOM 96 NE ARG A 7 -5.170 -2.233 5.401 1.00 0.00 N ATOM 97 CZ ARG A 7 -5.443 -2.660 6.636 1.00 0.00 C ATOM 98 NH1 ARG A 7 -4.557 -2.480 7.612 1.00 0.00 N ATOM 99 NH2 ARG A 7 -6.588 -3.288 6.888 1.00 0.00 N ATOM 0 H ARG A 7 -0.718 -3.359 2.998 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.927 -3.931 4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.218 -2.909 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.539 -3.406 3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.750 -0.980 3.350 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.471 -1.007 3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.109 -1.906 5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.065 -0.454 5.372 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.843 -2.436 4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.670 -2.016 7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.765 -2.806 8.556 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.260 -3.444 6.137 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.794 -3.613 7.833 1.00 0.00 H new ATOM 113 N LYS A 8 -3.126 -6.204 3.904 1.00 0.00 N ATOM 114 CA LYS A 8 -3.217 -7.567 3.404 1.00 0.00 C ATOM 115 C LYS A 8 -4.466 -7.709 2.548 1.00 0.00 C ATOM 116 O LYS A 8 -5.450 -8.327 2.950 1.00 0.00 O ATOM 117 CB LYS A 8 -3.239 -8.556 4.565 1.00 0.00 C ATOM 118 CG LYS A 8 -2.721 -9.947 4.215 1.00 0.00 C ATOM 119 CD LYS A 8 -3.716 -10.761 3.404 1.00 0.00 C ATOM 120 CE LYS A 8 -3.118 -12.088 2.970 1.00 0.00 C ATOM 121 NZ LYS A 8 -2.578 -12.858 4.125 1.00 0.00 N ATOM 0 H LYS A 8 -3.509 -6.074 4.840 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.343 -7.788 2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.640 -8.153 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.261 -8.644 4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.792 -9.853 3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.484 -10.483 5.134 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.612 -10.940 3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.024 -10.193 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.879 -12.681 2.463 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.321 -11.908 2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.350 -13.826 3.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.717 -12.395 4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.289 -12.892 4.883 1.00 0.00 H new ATOM 135 N GLY A 9 -4.420 -7.111 1.378 1.00 0.00 N ATOM 136 CA GLY A 9 -5.552 -7.166 0.478 1.00 0.00 C ATOM 137 C GLY A 9 -5.288 -6.475 -0.841 1.00 0.00 C ATOM 138 O GLY A 9 -4.954 -7.126 -1.828 1.00 0.00 O ATOM 0 H GLY A 9 -3.619 -6.585 1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.811 -8.208 0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.415 -6.704 0.958 1.00 0.00 H new ATOM 142 N HIS A 10 -5.442 -5.153 -0.863 1.00 0.00 N ATOM 143 CA HIS A 10 -5.223 -4.376 -2.083 1.00 0.00 C ATOM 144 C HIS A 10 -5.295 -2.876 -1.802 1.00 0.00 C ATOM 145 O HIS A 10 -6.148 -2.170 -2.349 1.00 0.00 O ATOM 146 CB HIS A 10 -6.221 -4.775 -3.191 1.00 0.00 C ATOM 147 CG HIS A 10 -7.662 -4.817 -2.764 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.382 -3.694 -2.412 1.00 0.00 N ATOM 149 CD2 HIS A 10 -8.515 -5.862 -2.635 1.00 0.00 C ATOM 150 CE1 HIS A 10 -9.612 -4.045 -2.085 1.00 0.00 C ATOM 151 NE2 HIS A 10 -9.718 -5.355 -2.212 1.00 0.00 N ATOM 0 H HIS A 10 -5.717 -4.598 -0.053 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.219 -4.605 -2.440 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.123 -4.071 -4.018 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.942 -5.757 -3.574 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -8.020 -2.740 -2.405 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.290 -6.900 -2.829 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.397 -3.375 -1.768 1.00 0.00 H new ATOM 159 N CYS A 11 -4.384 -2.403 -0.955 1.00 0.00 N ATOM 160 CA CYS A 11 -4.304 -0.986 -0.593 1.00 0.00 C ATOM 161 C CYS A 11 -5.600 -0.488 0.054 1.00 0.00 C ATOM 162 O CYS A 11 -6.405 -1.278 0.555 1.00 0.00 O ATOM 163 CB CYS A 11 -3.985 -0.152 -1.841 1.00 0.00 C ATOM 164 SG CYS A 11 -2.641 -0.828 -2.868 1.00 0.00 S ATOM 0 H CYS A 11 -3.682 -2.987 -0.501 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.507 -0.872 0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.886 -0.070 -2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.717 0.858 -1.531 1.00 0.00 H new ATOM 169 N LYS A 12 -5.791 0.827 0.032 1.00 0.00 N ATOM 170 CA LYS A 12 -6.978 1.462 0.598 1.00 0.00 C ATOM 171 C LYS A 12 -7.367 2.675 -0.238 1.00 0.00 C ATOM 172 O LYS A 12 -6.518 3.512 -0.543 1.00 0.00 O ATOM 173 CB LYS A 12 -6.734 1.926 2.041 1.00 0.00 C ATOM 174 CG LYS A 12 -6.631 0.808 3.066 1.00 0.00 C ATOM 175 CD LYS A 12 -6.529 1.364 4.481 1.00 0.00 C ATOM 176 CE LYS A 12 -7.771 2.162 4.861 1.00 0.00 C ATOM 177 NZ LYS A 12 -7.655 2.773 6.216 1.00 0.00 N ATOM 0 H LYS A 12 -5.127 1.484 -0.379 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.778 0.721 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.814 2.510 2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.544 2.594 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.504 0.160 2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.757 0.193 2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.393 0.544 5.186 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.648 2.001 4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.936 2.947 4.123 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.643 1.509 4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.522 3.306 6.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.524 2.023 6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.839 3.417 6.238 1.00 0.00 H new ATOM 191 N ARG A 13 -8.650 2.766 -0.591 1.00 0.00 N ATOM 192 CA ARG A 13 -9.172 3.886 -1.383 1.00 0.00 C ATOM 193 C ARG A 13 -8.477 3.968 -2.753 1.00 0.00 C ATOM 194 O ARG A 13 -8.351 5.040 -3.347 1.00 0.00 O ATOM 195 CB ARG A 13 -9.002 5.201 -0.594 1.00 0.00 C ATOM 196 CG ARG A 13 -9.660 6.417 -1.232 1.00 0.00 C ATOM 197 CD ARG A 13 -9.201 7.706 -0.565 1.00 0.00 C ATOM 198 NE ARG A 13 -9.256 8.841 -1.483 1.00 0.00 N ATOM 199 CZ ARG A 13 -10.364 9.493 -1.826 1.00 0.00 C ATOM 200 NH1 ARG A 13 -11.520 9.224 -1.223 1.00 0.00 N ATOM 201 NH2 ARG A 13 -10.309 10.429 -2.765 1.00 0.00 N ATOM 0 H ARG A 13 -9.354 2.072 -0.339 1.00 0.00 H new ATOM 0 HA ARG A 13 -10.233 3.721 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.415 5.065 0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.937 5.402 -0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.419 6.449 -2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.744 6.330 -1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.828 7.910 0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.181 7.583 -0.200 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.377 9.158 -1.893 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.561 8.514 -0.492 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.365 9.728 -1.492 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.421 10.645 -3.219 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.154 10.933 -3.033 1.00 0.00 H new ATOM 215 N GLY A 14 -8.044 2.819 -3.258 1.00 0.00 N ATOM 216 CA GLY A 14 -7.379 2.779 -4.549 1.00 0.00 C ATOM 217 C GLY A 14 -6.029 3.471 -4.525 1.00 0.00 C ATOM 218 O GLY A 14 -5.697 4.227 -5.437 1.00 0.00 O ATOM 0 H GLY A 14 -8.141 1.914 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.247 1.741 -4.855 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.014 3.253 -5.297 1.00 0.00 H new ATOM 222 N GLY A 15 -5.260 3.212 -3.473 1.00 0.00 N ATOM 223 CA GLY A 15 -3.947 3.812 -3.336 1.00 0.00 C ATOM 224 C GLY A 15 -2.949 3.245 -4.324 1.00 0.00 C ATOM 225 O GLY A 15 -3.207 2.225 -4.961 1.00 0.00 O ATOM 0 H GLY A 15 -5.526 2.592 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.026 4.889 -3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.581 3.652 -2.322 1.00 0.00 H new ATOM 229 N ARG A 16 -1.806 3.900 -4.452 1.00 0.00 N ATOM 230 CA ARG A 16 -0.780 3.446 -5.371 1.00 0.00 C ATOM 231 C ARG A 16 0.144 2.449 -4.685 1.00 0.00 C ATOM 232 O ARG A 16 0.829 2.784 -3.714 1.00 0.00 O ATOM 233 CB ARG A 16 0.025 4.637 -5.903 1.00 0.00 C ATOM 234 CG ARG A 16 1.133 4.246 -6.870 1.00 0.00 C ATOM 235 CD ARG A 16 0.588 3.493 -8.075 1.00 0.00 C ATOM 236 NE ARG A 16 1.653 3.028 -8.970 1.00 0.00 N ATOM 237 CZ ARG A 16 2.354 3.822 -9.786 1.00 0.00 C ATOM 238 NH1 ARG A 16 2.069 5.120 -9.872 1.00 0.00 N ATOM 239 NH2 ARG A 16 3.331 3.310 -10.529 1.00 0.00 N ATOM 0 H ARG A 16 -1.568 4.745 -3.932 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.264 2.950 -6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.654 5.328 -6.403 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.463 5.173 -5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.655 5.142 -7.206 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.865 3.625 -6.353 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.005 2.638 -7.733 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.091 4.141 -8.629 1.00 0.00 H new ATOM 0 HE ARG A 16 1.874 2.032 -8.970 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.312 5.514 -9.313 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.608 5.720 -10.496 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.544 2.314 -10.475 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.867 3.913 -11.152 1.00 0.00 H new ATOM 253 N VAL A 17 0.152 1.229 -5.203 1.00 0.00 N ATOM 254 CA VAL A 17 0.984 0.165 -4.660 1.00 0.00 C ATOM 255 C VAL A 17 2.457 0.523 -4.803 1.00 0.00 C ATOM 256 O VAL A 17 2.911 0.925 -5.877 1.00 0.00 O ATOM 257 CB VAL A 17 0.734 -1.182 -5.374 1.00 0.00 C ATOM 258 CG1 VAL A 17 1.359 -2.328 -4.593 1.00 0.00 C ATOM 259 CG2 VAL A 17 -0.753 -1.421 -5.585 1.00 0.00 C ATOM 0 H VAL A 17 -0.413 0.950 -6.005 1.00 0.00 H new ATOM 0 HA VAL A 17 0.719 0.058 -3.608 1.00 0.00 H new ATOM 0 HB VAL A 17 1.209 -1.137 -6.354 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.171 -3.268 -5.113 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.434 -2.168 -4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.920 -2.371 -3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.900 -2.376 -6.089 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.259 -1.439 -4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.167 -0.620 -6.197 1.00 0.00 H new ATOM 269 N ARG A 18 3.193 0.376 -3.718 1.00 0.00 N ATOM 270 CA ARG A 18 4.611 0.673 -3.712 1.00 0.00 C ATOM 271 C ARG A 18 5.402 -0.629 -3.737 1.00 0.00 C ATOM 272 O ARG A 18 6.496 -0.696 -4.295 1.00 0.00 O ATOM 273 CB ARG A 18 4.977 1.493 -2.474 1.00 0.00 C ATOM 274 CG ARG A 18 6.033 2.555 -2.738 1.00 0.00 C ATOM 275 CD ARG A 18 5.524 3.607 -3.714 1.00 0.00 C ATOM 276 NE ARG A 18 6.500 4.677 -3.948 1.00 0.00 N ATOM 277 CZ ARG A 18 7.643 4.524 -4.623 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.954 3.347 -5.163 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.470 5.556 -4.768 1.00 0.00 N ATOM 0 H ARG A 18 2.828 0.050 -2.823 1.00 0.00 H new ATOM 0 HA ARG A 18 4.858 1.260 -4.597 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.078 1.974 -2.088 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.337 0.820 -1.696 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.315 3.032 -1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.931 2.086 -3.140 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.279 3.129 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.601 4.040 -3.328 1.00 0.00 H new ATOM 0 HE ARG A 18 6.292 5.601 -3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.318 2.556 -5.063 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.828 3.237 -5.677 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.231 6.462 -4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.343 5.441 -5.283 1.00 0.00 H new ATOM 293 N GLY A 19 4.824 -1.658 -3.126 1.00 0.00 N ATOM 294 CA GLY A 19 5.457 -2.960 -3.076 1.00 0.00 C ATOM 295 C GLY A 19 4.749 -3.891 -2.114 1.00 0.00 C ATOM 296 O GLY A 19 3.553 -3.743 -1.869 1.00 0.00 O ATOM 0 H GLY A 19 3.918 -1.610 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.461 -3.401 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.498 -2.847 -2.773 1.00 0.00 H new ATOM 300 N THR A 20 5.485 -4.839 -1.560 1.00 0.00 N ATOM 301 CA THR A 20 4.925 -5.790 -0.612 1.00 0.00 C ATOM 302 C THR A 20 5.428 -5.508 0.798 1.00 0.00 C ATOM 303 O THR A 20 6.596 -5.169 0.985 1.00 0.00 O ATOM 304 CB THR A 20 5.284 -7.234 -1.006 1.00 0.00 C ATOM 305 OG1 THR A 20 6.681 -7.317 -1.325 1.00 0.00 O ATOM 306 CG2 THR A 20 4.457 -7.698 -2.197 1.00 0.00 C ATOM 0 H THR A 20 6.478 -4.972 -1.751 1.00 0.00 H new ATOM 0 HA THR A 20 3.841 -5.676 -0.633 1.00 0.00 H new ATOM 0 HB THR A 20 5.062 -7.884 -0.160 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.906 -8.238 -1.574 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.731 -8.721 -2.454 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.398 -7.659 -1.942 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.649 -7.046 -3.049 1.00 0.00 H new ATOM 314 N CYS A 21 4.554 -5.642 1.786 1.00 0.00 N ATOM 315 CA CYS A 21 4.935 -5.391 3.170 1.00 0.00 C ATOM 316 C CYS A 21 4.830 -6.658 4.013 1.00 0.00 C ATOM 317 O CYS A 21 4.571 -6.605 5.212 1.00 0.00 O ATOM 318 CB CYS A 21 4.076 -4.282 3.769 1.00 0.00 C ATOM 319 SG CYS A 21 2.288 -4.606 3.704 1.00 0.00 S ATOM 0 H CYS A 21 3.582 -5.921 1.657 1.00 0.00 H new ATOM 0 HA CYS A 21 5.977 -5.070 3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.369 -4.132 4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.285 -3.351 3.241 1.00 0.00 H new ATOM 324 N GLY A 22 5.047 -7.796 3.375 1.00 0.00 N ATOM 325 CA GLY A 22 4.985 -9.062 4.079 1.00 0.00 C ATOM 326 C GLY A 22 4.470 -10.185 3.201 1.00 0.00 C ATOM 327 O GLY A 22 4.383 -10.035 1.980 1.00 0.00 O ATOM 0 H GLY A 22 5.265 -7.868 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.978 -9.319 4.448 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.338 -8.959 4.950 1.00 0.00 H new ATOM 331 N ILE A 23 4.119 -11.308 3.822 1.00 0.00 N ATOM 332 CA ILE A 23 3.603 -12.459 3.091 1.00 0.00 C ATOM 333 C ILE A 23 2.190 -12.180 2.570 1.00 0.00 C ATOM 334 O ILE A 23 1.201 -12.271 3.304 1.00 0.00 O ATOM 335 CB ILE A 23 3.629 -13.744 3.959 1.00 0.00 C ATOM 336 CG1 ILE A 23 2.933 -14.901 3.233 1.00 0.00 C ATOM 337 CG2 ILE A 23 3.000 -13.497 5.327 1.00 0.00 C ATOM 338 CD1 ILE A 23 3.002 -16.217 3.979 1.00 0.00 C ATOM 0 H ILE A 23 4.183 -11.444 4.831 1.00 0.00 H new ATOM 0 HA ILE A 23 4.257 -12.629 2.236 1.00 0.00 H new ATOM 0 HB ILE A 23 4.671 -14.022 4.120 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.887 -14.640 3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.386 -15.027 2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.032 -14.415 5.913 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.554 -12.715 5.846 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.964 -13.184 5.200 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.489 -16.988 3.405 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.045 -16.502 4.118 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.522 -16.109 4.952 1.00 0.00 H new ATOM 350 N ARG A 24 2.119 -11.810 1.294 1.00 0.00 N ATOM 351 CA ARG A 24 0.859 -11.472 0.637 1.00 0.00 C ATOM 352 C ARG A 24 0.287 -10.182 1.222 1.00 0.00 C ATOM 353 O ARG A 24 -0.928 -10.009 1.318 1.00 0.00 O ATOM 354 CB ARG A 24 -0.166 -12.615 0.740 1.00 0.00 C ATOM 355 CG ARG A 24 -0.043 -13.673 -0.351 1.00 0.00 C ATOM 356 CD ARG A 24 1.303 -14.384 -0.318 1.00 0.00 C ATOM 357 NE ARG A 24 1.392 -15.456 -1.317 1.00 0.00 N ATOM 358 CZ ARG A 24 1.415 -15.261 -2.640 1.00 0.00 C ATOM 359 NH1 ARG A 24 1.410 -14.029 -3.143 1.00 0.00 N ATOM 360 NH2 ARG A 24 1.457 -16.306 -3.463 1.00 0.00 N ATOM 0 H ARG A 24 2.934 -11.736 0.686 1.00 0.00 H new ATOM 0 HA ARG A 24 1.068 -11.319 -0.422 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.057 -13.098 1.711 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.169 -12.191 0.706 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.841 -14.406 -0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.180 -13.204 -1.326 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.098 -13.660 -0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.466 -14.802 0.675 1.00 0.00 H new ATOM 0 HE ARG A 24 1.440 -16.417 -0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.389 -13.223 -2.518 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.428 -13.891 -4.153 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.472 -17.253 -3.084 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.475 -16.160 -4.472 1.00 0.00 H new ATOM 374 N PHE A 25 1.183 -9.275 1.589 1.00 0.00 N ATOM 375 CA PHE A 25 0.802 -7.982 2.135 1.00 0.00 C ATOM 376 C PHE A 25 1.189 -6.894 1.149 1.00 0.00 C ATOM 377 O PHE A 25 2.321 -6.870 0.662 1.00 0.00 O ATOM 378 CB PHE A 25 1.486 -7.722 3.481 1.00 0.00 C ATOM 379 CG PHE A 25 0.810 -8.356 4.663 1.00 0.00 C ATOM 380 CD1 PHE A 25 0.819 -9.728 4.839 1.00 0.00 C ATOM 381 CD2 PHE A 25 0.160 -7.569 5.600 1.00 0.00 C ATOM 382 CE1 PHE A 25 0.193 -10.305 5.927 1.00 0.00 C ATOM 383 CE2 PHE A 25 -0.466 -8.138 6.689 1.00 0.00 C ATOM 384 CZ PHE A 25 -0.451 -9.508 6.853 1.00 0.00 C ATOM 0 H PHE A 25 2.191 -9.416 1.516 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.276 -7.979 2.299 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.512 -8.087 3.428 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.538 -6.646 3.644 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.321 -10.355 4.118 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.143 -6.496 5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.207 -11.378 6.053 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.967 -7.512 7.413 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.942 -9.956 7.704 1.00 0.00 H new ATOM 394 N LEU A 26 0.261 -6.007 0.843 1.00 0.00 N ATOM 395 CA LEU A 26 0.524 -4.933 -0.099 1.00 0.00 C ATOM 396 C LEU A 26 0.851 -3.634 0.620 1.00 0.00 C ATOM 397 O LEU A 26 0.117 -3.193 1.506 1.00 0.00 O ATOM 398 CB LEU A 26 -0.668 -4.716 -1.038 1.00 0.00 C ATOM 399 CG LEU A 26 -0.897 -5.807 -2.091 1.00 0.00 C ATOM 400 CD1 LEU A 26 -1.485 -7.064 -1.464 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.800 -5.289 -3.199 1.00 0.00 C ATOM 0 H LEU A 26 -0.682 -6.008 1.232 1.00 0.00 H new ATOM 0 HA LEU A 26 1.389 -5.232 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.571 -4.626 -0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.533 -3.764 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 26 0.069 -6.071 -2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.636 -7.819 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.800 -7.449 -0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.441 -6.825 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.954 -6.074 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.761 -4.994 -2.777 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.333 -4.427 -3.676 1.00 0.00 H new ATOM 413 N TYR A 27 1.944 -3.018 0.212 1.00 0.00 N ATOM 414 CA TYR A 27 2.380 -1.753 0.774 1.00 0.00 C ATOM 415 C TYR A 27 2.047 -0.660 -0.231 1.00 0.00 C ATOM 416 O TYR A 27 2.612 -0.633 -1.325 1.00 0.00 O ATOM 417 CB TYR A 27 3.890 -1.800 1.041 1.00 0.00 C ATOM 418 CG TYR A 27 4.368 -0.853 2.119 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.678 -0.728 3.318 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.520 -0.095 1.946 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.117 0.126 4.310 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.968 0.761 2.935 1.00 0.00 C ATOM 423 CZ TYR A 27 5.263 0.868 4.115 1.00 0.00 C ATOM 424 OH TYR A 27 5.702 1.719 5.102 1.00 0.00 O ATOM 0 H TYR A 27 2.556 -3.381 -0.519 1.00 0.00 H new ATOM 0 HA TYR A 27 1.877 -1.554 1.720 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.165 -2.817 1.321 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.417 -1.571 0.115 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.782 -1.309 3.477 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.075 -0.176 1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.565 0.213 5.235 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.865 1.343 2.784 1.00 0.00 H new ATOM 0 HH TYR A 27 4.973 2.319 5.365 1.00 0.00 H new ATOM 434 N CYS A 28 1.106 0.210 0.105 1.00 0.00 N ATOM 435 CA CYS A 28 0.692 1.257 -0.827 1.00 0.00 C ATOM 436 C CYS A 28 0.655 2.627 -0.168 1.00 0.00 C ATOM 437 O CYS A 28 0.245 2.762 0.980 1.00 0.00 O ATOM 438 CB CYS A 28 -0.695 0.944 -1.386 1.00 0.00 C ATOM 439 SG CYS A 28 -1.028 -0.828 -1.639 1.00 0.00 S ATOM 0 H CYS A 28 0.619 0.216 1.001 1.00 0.00 H new ATOM 0 HA CYS A 28 1.430 1.280 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.446 1.348 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.814 1.462 -2.338 1.00 0.00 H new ATOM 444 N CYS A 29 1.060 3.643 -0.911 1.00 0.00 N ATOM 445 CA CYS A 29 1.047 5.012 -0.416 1.00 0.00 C ATOM 446 C CYS A 29 -0.196 5.741 -0.918 1.00 0.00 C ATOM 447 O CYS A 29 -0.583 5.592 -2.082 1.00 0.00 O ATOM 448 CB CYS A 29 2.309 5.761 -0.850 1.00 0.00 C ATOM 449 SG CYS A 29 3.700 5.656 0.329 1.00 0.00 S ATOM 0 H CYS A 29 1.404 3.546 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 29 1.025 4.981 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.636 5.368 -1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.058 6.811 -1.003 1.00 0.00 H new ATOM 454 N PRO A 30 -0.847 6.532 -0.051 1.00 0.00 N ATOM 455 CA PRO A 30 -2.051 7.277 -0.421 1.00 0.00 C ATOM 456 C PRO A 30 -1.746 8.406 -1.404 1.00 0.00 C ATOM 457 O PRO A 30 -0.907 9.272 -1.139 1.00 0.00 O ATOM 458 CB PRO A 30 -2.555 7.835 0.912 1.00 0.00 C ATOM 459 CG PRO A 30 -1.348 7.897 1.786 1.00 0.00 C ATOM 460 CD PRO A 30 -0.460 6.762 1.355 1.00 0.00 C ATOM 0 HA PRO A 30 -2.783 6.649 -0.928 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -3.000 8.822 0.784 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.322 7.193 1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.837 8.854 1.677 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.622 7.800 2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.595 7.023 1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.621 5.873 1.965 1.00 0.00 H new