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 165:sc= -1.97! USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 1.14 (180deg=0.871) USER MOD Single : A 10 HIS : no HD1:sc= -0.0798 X(o=-0.08,f=-0.029) USER MOD Single : A 12 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00996) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0464 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.162 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 2.234 8.947 3.286 1.00 0.00 N ATOM 30 CA LEU A 3 1.340 8.262 4.217 1.00 0.00 C ATOM 31 C LEU A 3 1.033 6.846 3.733 1.00 0.00 C ATOM 32 O LEU A 3 -0.129 6.469 3.580 1.00 0.00 O ATOM 33 CB LEU A 3 0.031 9.045 4.397 1.00 0.00 C ATOM 34 CG LEU A 3 0.065 10.185 5.423 1.00 0.00 C ATOM 35 CD1 LEU A 3 1.007 11.295 4.983 1.00 0.00 C ATOM 36 CD2 LEU A 3 -1.335 10.735 5.647 1.00 0.00 C ATOM 0 HA LEU A 3 1.848 8.203 5.180 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.256 9.461 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.751 8.344 4.688 1.00 0.00 H new ATOM 0 HG LEU A 3 0.440 9.781 6.363 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.009 12.088 5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.015 10.895 4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.673 11.698 4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.296 11.543 6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.731 11.115 4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.983 9.941 6.019 1.00 0.00 H new ATOM 48 N CYS A 4 2.081 6.073 3.486 1.00 0.00 N ATOM 49 CA CYS A 4 1.939 4.704 3.016 1.00 0.00 C ATOM 50 C CYS A 4 1.295 3.828 4.085 1.00 0.00 C ATOM 51 O CYS A 4 1.268 4.182 5.263 1.00 0.00 O ATOM 52 CB CYS A 4 3.294 4.132 2.616 1.00 0.00 C ATOM 53 SG CYS A 4 4.197 5.138 1.391 1.00 0.00 S ATOM 0 H CYS A 4 3.048 6.376 3.605 1.00 0.00 H new ATOM 0 HA CYS A 4 1.290 4.714 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.910 4.028 3.509 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.148 3.131 2.211 1.00 0.00 H new ATOM 58 N TYR A 5 0.766 2.691 3.667 1.00 0.00 N ATOM 59 CA TYR A 5 0.104 1.780 4.585 1.00 0.00 C ATOM 60 C TYR A 5 0.236 0.332 4.145 1.00 0.00 C ATOM 61 O TYR A 5 0.167 0.010 2.956 1.00 0.00 O ATOM 62 CB TYR A 5 -1.375 2.170 4.740 1.00 0.00 C ATOM 63 CG TYR A 5 -2.104 2.421 3.428 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.359 1.386 2.539 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.545 3.695 3.089 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.024 1.608 1.353 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.216 3.926 1.901 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.451 2.877 1.037 1.00 0.00 C ATOM 69 OH TYR A 5 -4.123 3.092 -0.145 1.00 0.00 O ATOM 0 H TYR A 5 0.782 2.376 2.697 1.00 0.00 H new ATOM 0 HA TYR A 5 0.599 1.865 5.553 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.891 1.378 5.282 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.438 3.069 5.353 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.029 0.387 2.782 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.361 4.518 3.764 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.209 0.789 0.674 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.553 4.921 1.652 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.563 3.967 -0.117 1.00 0.00 H new ATOM 79 N CYS A 6 0.416 -0.534 5.125 1.00 0.00 N ATOM 80 CA CYS A 6 0.535 -1.954 4.880 1.00 0.00 C ATOM 81 C CYS A 6 -0.839 -2.586 5.020 1.00 0.00 C ATOM 82 O CYS A 6 -1.458 -2.497 6.082 1.00 0.00 O ATOM 83 CB CYS A 6 1.509 -2.581 5.873 1.00 0.00 C ATOM 84 SG CYS A 6 1.672 -4.386 5.732 1.00 0.00 S ATOM 0 H CYS A 6 0.483 -0.272 6.108 1.00 0.00 H new ATOM 0 HA CYS A 6 0.919 -2.125 3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.491 -2.128 5.735 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.185 -2.336 6.884 1.00 0.00 H new ATOM 89 N ARG A 7 -1.331 -3.198 3.956 1.00 0.00 N ATOM 90 CA ARG A 7 -2.652 -3.812 3.982 1.00 0.00 C ATOM 91 C ARG A 7 -2.636 -5.191 3.344 1.00 0.00 C ATOM 92 O ARG A 7 -2.017 -5.401 2.306 1.00 0.00 O ATOM 93 CB ARG A 7 -3.681 -2.941 3.241 1.00 0.00 C ATOM 94 CG ARG A 7 -3.801 -1.511 3.752 1.00 0.00 C ATOM 95 CD ARG A 7 -4.070 -1.456 5.247 1.00 0.00 C ATOM 96 NE ARG A 7 -5.267 -2.206 5.634 1.00 0.00 N ATOM 97 CZ ARG A 7 -5.581 -2.496 6.899 1.00 0.00 C ATOM 98 NH1 ARG A 7 -4.752 -2.158 7.883 1.00 0.00 N ATOM 99 NH2 ARG A 7 -6.710 -3.142 7.176 1.00 0.00 N ATOM 0 H ARG A 7 -0.840 -3.284 3.066 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.935 -3.903 5.031 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.416 -2.912 2.184 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.658 -3.419 3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.882 -0.969 3.530 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.606 -1.004 3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.208 -1.854 5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.183 -0.416 5.554 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.896 -2.524 4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.878 -1.678 7.671 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.991 -2.379 8.850 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.338 -3.417 6.421 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.947 -3.362 8.143 1.00 0.00 H new ATOM 113 N LYS A 8 -3.346 -6.122 3.960 1.00 0.00 N ATOM 114 CA LYS A 8 -3.444 -7.480 3.445 1.00 0.00 C ATOM 115 C LYS A 8 -4.532 -7.545 2.374 1.00 0.00 C ATOM 116 O LYS A 8 -5.450 -8.372 2.435 1.00 0.00 O ATOM 117 CB LYS A 8 -3.754 -8.449 4.579 1.00 0.00 C ATOM 118 CG LYS A 8 -3.617 -9.916 4.195 1.00 0.00 C ATOM 119 CD LYS A 8 -4.358 -10.821 5.165 1.00 0.00 C ATOM 120 CE LYS A 8 -5.851 -10.521 5.176 1.00 0.00 C ATOM 121 NZ LYS A 8 -6.445 -10.582 3.808 1.00 0.00 N ATOM 0 H LYS A 8 -3.866 -5.962 4.823 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.491 -7.766 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.087 -8.239 5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.770 -8.269 4.929 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.005 -10.067 3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.562 -10.190 4.174 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.197 -11.863 4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.952 -10.691 6.168 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.359 -11.235 5.824 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.018 -9.531 5.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.479 -10.489 3.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.064 -9.806 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.206 -11.493 3.366 1.00 0.00 H new ATOM 135 N GLY A 9 -4.424 -6.652 1.412 1.00 0.00 N ATOM 136 CA GLY A 9 -5.387 -6.581 0.334 1.00 0.00 C ATOM 137 C GLY A 9 -4.958 -5.608 -0.746 1.00 0.00 C ATOM 138 O GLY A 9 -3.779 -5.285 -0.858 1.00 0.00 O ATOM 0 H GLY A 9 -3.675 -5.962 1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.518 -7.572 -0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.355 -6.277 0.732 1.00 0.00 H new ATOM 142 N HIS A 10 -5.910 -5.141 -1.542 1.00 0.00 N ATOM 143 CA HIS A 10 -5.611 -4.207 -2.625 1.00 0.00 C ATOM 144 C HIS A 10 -5.589 -2.757 -2.138 1.00 0.00 C ATOM 145 O HIS A 10 -6.399 -1.939 -2.578 1.00 0.00 O ATOM 146 CB HIS A 10 -6.625 -4.366 -3.767 1.00 0.00 C ATOM 147 CG HIS A 10 -6.220 -3.685 -5.047 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.043 -3.613 -6.152 1.00 0.00 N ATOM 149 CD2 HIS A 10 -5.070 -3.055 -5.397 1.00 0.00 C ATOM 150 CE1 HIS A 10 -6.419 -2.969 -7.123 1.00 0.00 C ATOM 151 NE2 HIS A 10 -5.222 -2.620 -6.690 1.00 0.00 N ATOM 0 H HIS A 10 -6.895 -5.392 -1.461 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.614 -4.447 -2.995 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.771 -5.428 -3.964 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.586 -3.966 -3.444 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.198 -2.921 -4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.820 -2.763 -8.104 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.523 -2.109 -7.229 1.00 0.00 H new ATOM 159 N CYS A 11 -4.646 -2.446 -1.255 1.00 0.00 N ATOM 160 CA CYS A 11 -4.487 -1.090 -0.730 1.00 0.00 C ATOM 161 C CYS A 11 -5.752 -0.599 -0.020 1.00 0.00 C ATOM 162 O CYS A 11 -6.500 -1.385 0.565 1.00 0.00 O ATOM 163 CB CYS A 11 -4.110 -0.140 -1.876 1.00 0.00 C ATOM 164 SG CYS A 11 -2.778 -0.768 -2.959 1.00 0.00 S ATOM 0 H CYS A 11 -3.975 -3.118 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.689 -1.104 0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.996 0.051 -2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.800 0.816 -1.454 1.00 0.00 H new ATOM 169 N LYS A 12 -5.971 0.706 -0.065 1.00 0.00 N ATOM 170 CA LYS A 12 -7.128 1.330 0.570 1.00 0.00 C ATOM 171 C LYS A 12 -7.765 2.367 -0.351 1.00 0.00 C ATOM 172 O LYS A 12 -7.749 3.562 -0.048 1.00 0.00 O ATOM 173 CB LYS A 12 -6.728 1.998 1.891 1.00 0.00 C ATOM 174 CG LYS A 12 -6.546 1.032 3.053 1.00 0.00 C ATOM 175 CD LYS A 12 -6.054 1.748 4.305 1.00 0.00 C ATOM 176 CE LYS A 12 -6.959 2.911 4.694 1.00 0.00 C ATOM 177 NZ LYS A 12 -8.343 2.466 5.018 1.00 0.00 N ATOM 0 H LYS A 12 -5.354 1.364 -0.541 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.855 0.544 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.798 2.546 1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.489 2.731 2.159 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.493 0.535 3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.834 0.256 2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.001 1.038 5.131 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.042 2.117 4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.534 3.427 5.555 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.993 3.631 3.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.912 3.286 5.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.772 2.027 4.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.312 1.773 5.793 1.00 0.00 H new ATOM 191 N ARG A 13 -8.320 1.899 -1.470 1.00 0.00 N ATOM 192 CA ARG A 13 -8.971 2.768 -2.458 1.00 0.00 C ATOM 193 C ARG A 13 -7.948 3.645 -3.179 1.00 0.00 C ATOM 194 O ARG A 13 -7.266 3.188 -4.097 1.00 0.00 O ATOM 195 CB ARG A 13 -10.054 3.647 -1.809 1.00 0.00 C ATOM 196 CG ARG A 13 -11.240 2.873 -1.253 1.00 0.00 C ATOM 197 CD ARG A 13 -12.252 3.807 -0.606 1.00 0.00 C ATOM 198 NE ARG A 13 -13.397 3.084 -0.048 1.00 0.00 N ATOM 199 CZ ARG A 13 -14.407 3.671 0.600 1.00 0.00 C ATOM 200 NH1 ARG A 13 -14.417 4.990 0.770 1.00 0.00 N ATOM 201 NH2 ARG A 13 -15.409 2.937 1.076 1.00 0.00 N ATOM 0 H ARG A 13 -8.332 0.910 -1.719 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.451 2.118 -3.190 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.602 4.224 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.416 4.362 -2.548 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.720 2.312 -2.055 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.892 2.146 -0.520 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.764 4.376 0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.604 4.526 -1.346 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.425 2.071 -0.161 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.652 5.557 0.405 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.190 5.435 1.265 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.406 1.925 0.946 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.180 3.386 1.571 1.00 0.00 H new ATOM 215 N GLY A 14 -7.855 4.904 -2.761 1.00 0.00 N ATOM 216 CA GLY A 14 -6.925 5.838 -3.369 1.00 0.00 C ATOM 217 C GLY A 14 -5.490 5.599 -2.947 1.00 0.00 C ATOM 218 O GLY A 14 -4.895 6.423 -2.253 1.00 0.00 O ATOM 0 H GLY A 14 -8.414 5.297 -2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.997 5.761 -4.454 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.212 6.855 -3.102 1.00 0.00 H new ATOM 222 N GLY A 15 -4.934 4.472 -3.356 1.00 0.00 N ATOM 223 CA GLY A 15 -3.572 4.150 -3.004 1.00 0.00 C ATOM 224 C GLY A 15 -2.894 3.315 -4.061 1.00 0.00 C ATOM 225 O GLY A 15 -3.451 2.326 -4.538 1.00 0.00 O ATOM 0 H GLY A 15 -5.405 3.772 -3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.009 5.072 -2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.561 3.612 -2.056 1.00 0.00 H new ATOM 229 N ARG A 16 -1.686 3.708 -4.423 1.00 0.00 N ATOM 230 CA ARG A 16 -0.918 2.993 -5.417 1.00 0.00 C ATOM 231 C ARG A 16 0.019 2.025 -4.722 1.00 0.00 C ATOM 232 O ARG A 16 0.707 2.395 -3.768 1.00 0.00 O ATOM 233 CB ARG A 16 -0.123 3.968 -6.291 1.00 0.00 C ATOM 234 CG ARG A 16 -0.997 4.947 -7.059 1.00 0.00 C ATOM 235 CD ARG A 16 -1.974 4.224 -7.972 1.00 0.00 C ATOM 236 NE ARG A 16 -2.851 5.155 -8.685 1.00 0.00 N ATOM 237 CZ ARG A 16 -3.821 4.776 -9.518 1.00 0.00 C ATOM 238 NH1 ARG A 16 -4.044 3.484 -9.741 1.00 0.00 N ATOM 239 NH2 ARG A 16 -4.570 5.690 -10.127 1.00 0.00 N ATOM 0 H ARG A 16 -1.215 4.527 -4.037 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.599 2.439 -6.064 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.568 4.528 -5.661 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.480 3.400 -6.999 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.548 5.572 -6.357 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.367 5.611 -7.651 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.420 3.624 -8.693 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.579 3.535 -7.382 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.711 6.154 -8.535 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.472 2.780 -9.274 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.787 3.197 -10.379 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.403 6.682 -9.957 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.312 5.399 -10.764 1.00 0.00 H new ATOM 253 N VAL A 17 0.031 0.792 -5.190 1.00 0.00 N ATOM 254 CA VAL A 17 0.879 -0.233 -4.605 1.00 0.00 C ATOM 255 C VAL A 17 2.349 0.161 -4.700 1.00 0.00 C ATOM 256 O VAL A 17 2.872 0.446 -5.777 1.00 0.00 O ATOM 257 CB VAL A 17 0.648 -1.619 -5.257 1.00 0.00 C ATOM 258 CG1 VAL A 17 0.754 -1.542 -6.775 1.00 0.00 C ATOM 259 CG2 VAL A 17 1.619 -2.651 -4.701 1.00 0.00 C ATOM 0 H VAL A 17 -0.537 0.474 -5.975 1.00 0.00 H new ATOM 0 HA VAL A 17 0.604 -0.315 -3.553 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.365 -1.935 -5.008 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.587 -2.531 -7.202 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.004 -0.850 -7.157 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.747 -1.190 -7.053 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.436 -3.615 -5.175 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.642 -2.335 -4.905 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.475 -2.743 -3.624 1.00 0.00 H new ATOM 269 N ARG A 18 3.000 0.183 -3.553 1.00 0.00 N ATOM 270 CA ARG A 18 4.400 0.537 -3.469 1.00 0.00 C ATOM 271 C ARG A 18 5.251 -0.716 -3.602 1.00 0.00 C ATOM 272 O ARG A 18 6.397 -0.662 -4.056 1.00 0.00 O ATOM 273 CB ARG A 18 4.690 1.240 -2.140 1.00 0.00 C ATOM 274 CG ARG A 18 6.082 1.834 -2.065 1.00 0.00 C ATOM 275 CD ARG A 18 6.290 2.871 -3.158 1.00 0.00 C ATOM 276 NE ARG A 18 7.684 3.314 -3.248 1.00 0.00 N ATOM 277 CZ ARG A 18 8.692 2.550 -3.685 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.465 1.306 -4.104 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.929 3.038 -3.710 1.00 0.00 N ATOM 0 H ARG A 18 2.572 -0.044 -2.655 1.00 0.00 H new ATOM 0 HA ARG A 18 4.646 1.222 -4.281 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.956 2.032 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.563 0.527 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.233 2.294 -1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.825 1.043 -2.163 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.982 2.452 -4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.650 3.732 -2.965 1.00 0.00 H new ATOM 0 HE ARG A 18 7.900 4.268 -2.958 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.517 0.929 -4.093 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.239 0.730 -4.436 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.107 3.992 -3.397 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.699 2.458 -4.043 1.00 0.00 H new ATOM 293 N GLY A 19 4.672 -1.837 -3.196 1.00 0.00 N ATOM 294 CA GLY A 19 5.359 -3.108 -3.261 1.00 0.00 C ATOM 295 C GLY A 19 4.728 -4.119 -2.330 1.00 0.00 C ATOM 296 O GLY A 19 3.563 -3.982 -1.956 1.00 0.00 O ATOM 0 H GLY A 19 3.726 -1.887 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.334 -3.486 -4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.408 -2.971 -2.997 1.00 0.00 H new ATOM 300 N THR A 20 5.489 -5.124 -1.940 1.00 0.00 N ATOM 301 CA THR A 20 4.989 -6.142 -1.037 1.00 0.00 C ATOM 302 C THR A 20 5.337 -5.815 0.410 1.00 0.00 C ATOM 303 O THR A 20 6.447 -5.377 0.712 1.00 0.00 O ATOM 304 CB THR A 20 5.550 -7.525 -1.404 1.00 0.00 C ATOM 305 OG1 THR A 20 6.928 -7.406 -1.782 1.00 0.00 O ATOM 306 CG2 THR A 20 4.756 -8.147 -2.542 1.00 0.00 C ATOM 0 H THR A 20 6.456 -5.257 -2.235 1.00 0.00 H new ATOM 0 HA THR A 20 3.904 -6.162 -1.139 1.00 0.00 H new ATOM 0 HB THR A 20 5.467 -8.173 -0.531 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.281 -8.290 -2.013 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.172 -9.125 -2.784 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.715 -8.260 -2.240 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.811 -7.502 -3.419 1.00 0.00 H new ATOM 314 N CYS A 21 4.391 -6.043 1.301 1.00 0.00 N ATOM 315 CA CYS A 21 4.595 -5.793 2.718 1.00 0.00 C ATOM 316 C CYS A 21 4.907 -7.110 3.420 1.00 0.00 C ATOM 317 O CYS A 21 4.230 -7.512 4.364 1.00 0.00 O ATOM 318 CB CYS A 21 3.362 -5.128 3.332 1.00 0.00 C ATOM 319 SG CYS A 21 3.572 -4.634 5.072 1.00 0.00 S ATOM 0 H CYS A 21 3.466 -6.404 1.067 1.00 0.00 H new ATOM 0 HA CYS A 21 5.436 -5.112 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.107 -4.247 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.518 -5.814 3.260 1.00 0.00 H new ATOM 324 N GLY A 22 5.923 -7.797 2.928 1.00 0.00 N ATOM 325 CA GLY A 22 6.289 -9.072 3.500 1.00 0.00 C ATOM 326 C GLY A 22 5.590 -10.218 2.803 1.00 0.00 C ATOM 327 O GLY A 22 5.546 -10.269 1.572 1.00 0.00 O ATOM 0 H GLY A 22 6.500 -7.495 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.368 -9.207 3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.036 -9.082 4.560 1.00 0.00 H new ATOM 331 N ILE A 23 5.045 -11.140 3.578 1.00 0.00 N ATOM 332 CA ILE A 23 4.357 -12.289 3.012 1.00 0.00 C ATOM 333 C ILE A 23 2.833 -12.124 3.061 1.00 0.00 C ATOM 334 O ILE A 23 2.252 -11.901 4.120 1.00 0.00 O ATOM 335 CB ILE A 23 4.779 -13.602 3.725 1.00 0.00 C ATOM 336 CG1 ILE A 23 4.051 -14.811 3.128 1.00 0.00 C ATOM 337 CG2 ILE A 23 4.535 -13.519 5.226 1.00 0.00 C ATOM 338 CD1 ILE A 23 4.408 -15.086 1.682 1.00 0.00 C ATOM 0 H ILE A 23 5.065 -11.116 4.598 1.00 0.00 H new ATOM 0 HA ILE A 23 4.653 -12.351 1.965 1.00 0.00 H new ATOM 0 HB ILE A 23 5.849 -13.733 3.564 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.283 -15.694 3.724 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.976 -14.649 3.203 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.841 -14.454 5.697 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.115 -12.696 5.644 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.475 -13.348 5.413 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.854 -15.956 1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.150 -14.220 1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.478 -15.281 1.602 1.00 0.00 H new ATOM 350 N ARG A 24 2.207 -12.252 1.888 1.00 0.00 N ATOM 351 CA ARG A 24 0.749 -12.148 1.735 1.00 0.00 C ATOM 352 C ARG A 24 0.204 -10.789 2.183 1.00 0.00 C ATOM 353 O ARG A 24 -0.956 -10.679 2.581 1.00 0.00 O ATOM 354 CB ARG A 24 0.046 -13.274 2.503 1.00 0.00 C ATOM 355 CG ARG A 24 0.488 -14.667 2.079 1.00 0.00 C ATOM 356 CD ARG A 24 -0.201 -15.752 2.895 1.00 0.00 C ATOM 357 NE ARG A 24 -1.636 -15.843 2.611 1.00 0.00 N ATOM 358 CZ ARG A 24 -2.152 -16.316 1.470 1.00 0.00 C ATOM 359 NH1 ARG A 24 -1.354 -16.785 0.515 1.00 0.00 N ATOM 360 NH2 ARG A 24 -3.470 -16.335 1.295 1.00 0.00 N ATOM 0 H ARG A 24 2.698 -12.432 1.012 1.00 0.00 H new ATOM 0 HA ARG A 24 0.538 -12.246 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.237 -13.150 3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.031 -13.184 2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.267 -14.812 1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.568 -14.756 2.194 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.269 -16.713 2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.056 -15.551 3.956 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.285 -15.525 3.331 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.343 -16.786 0.650 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.753 -17.144 -0.352 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.087 -15.989 2.030 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.864 -16.695 0.426 1.00 0.00 H new ATOM 374 N PHE A 25 1.034 -9.760 2.087 1.00 0.00 N ATOM 375 CA PHE A 25 0.637 -8.406 2.458 1.00 0.00 C ATOM 376 C PHE A 25 1.116 -7.423 1.398 1.00 0.00 C ATOM 377 O PHE A 25 2.199 -7.590 0.834 1.00 0.00 O ATOM 378 CB PHE A 25 1.211 -8.009 3.825 1.00 0.00 C ATOM 379 CG PHE A 25 0.377 -8.430 5.005 1.00 0.00 C ATOM 380 CD1 PHE A 25 0.221 -9.768 5.332 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.243 -7.477 5.796 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.540 -10.145 6.422 1.00 0.00 C ATOM 383 CE2 PHE A 25 -1.005 -7.847 6.887 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.153 -9.184 7.200 1.00 0.00 C ATOM 0 H PHE A 25 1.995 -9.837 1.753 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.451 -8.379 2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.205 -8.444 3.926 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.333 -6.926 3.852 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.700 -10.524 4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.129 -6.430 5.556 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.655 -11.191 6.665 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.484 -7.093 7.494 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.748 -9.477 8.053 1.00 0.00 H new ATOM 394 N LEU A 26 0.313 -6.408 1.121 1.00 0.00 N ATOM 395 CA LEU A 26 0.664 -5.412 0.122 1.00 0.00 C ATOM 396 C LEU A 26 0.923 -4.060 0.772 1.00 0.00 C ATOM 397 O LEU A 26 0.190 -3.629 1.664 1.00 0.00 O ATOM 398 CB LEU A 26 -0.436 -5.275 -0.940 1.00 0.00 C ATOM 399 CG LEU A 26 -0.558 -6.438 -1.934 1.00 0.00 C ATOM 400 CD1 LEU A 26 -1.230 -7.645 -1.293 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.323 -5.996 -3.171 1.00 0.00 C ATOM 0 H LEU A 26 -0.587 -6.252 1.575 1.00 0.00 H new ATOM 0 HA LEU A 26 1.577 -5.751 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.392 -5.156 -0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.258 -4.359 -1.503 1.00 0.00 H new ATOM 0 HG LEU A 26 0.448 -6.736 -2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.302 -8.452 -2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.640 -7.979 -0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.230 -7.369 -0.958 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.402 -6.831 -3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.322 -5.668 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.794 -5.172 -3.651 1.00 0.00 H new ATOM 413 N TYR A 27 1.960 -3.388 0.309 1.00 0.00 N ATOM 414 CA TYR A 27 2.311 -2.076 0.817 1.00 0.00 C ATOM 415 C TYR A 27 1.933 -1.044 -0.232 1.00 0.00 C ATOM 416 O TYR A 27 2.371 -1.143 -1.375 1.00 0.00 O ATOM 417 CB TYR A 27 3.812 -2.016 1.117 1.00 0.00 C ATOM 418 CG TYR A 27 4.219 -0.862 2.004 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.594 -0.651 3.225 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.230 0.010 1.623 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.966 0.397 4.044 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.607 1.062 2.436 1.00 0.00 C ATOM 423 CZ TYR A 27 4.971 1.250 3.646 1.00 0.00 C ATOM 424 OH TYR A 27 5.341 2.294 4.460 1.00 0.00 O ATOM 0 H TYR A 27 2.579 -3.733 -0.425 1.00 0.00 H new ATOM 0 HA TYR A 27 1.775 -1.872 1.744 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.114 -2.949 1.592 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.357 -1.946 0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.804 -1.317 3.540 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.730 -0.136 0.677 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.471 0.547 4.992 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.395 1.733 2.126 1.00 0.00 H new ATOM 0 HH TYR A 27 6.064 2.800 4.034 1.00 0.00 H new ATOM 434 N CYS A 28 1.106 -0.075 0.130 1.00 0.00 N ATOM 435 CA CYS A 28 0.674 0.932 -0.833 1.00 0.00 C ATOM 436 C CYS A 28 0.805 2.341 -0.278 1.00 0.00 C ATOM 437 O CYS A 28 0.759 2.550 0.933 1.00 0.00 O ATOM 438 CB CYS A 28 -0.781 0.706 -1.240 1.00 0.00 C ATOM 439 SG CYS A 28 -1.195 -1.004 -1.711 1.00 0.00 S ATOM 0 H CYS A 28 0.724 0.037 1.069 1.00 0.00 H new ATOM 0 HA CYS A 28 1.326 0.831 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.424 1.004 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.014 1.364 -2.077 1.00 0.00 H new ATOM 444 N CYS A 29 0.942 3.300 -1.181 1.00 0.00 N ATOM 445 CA CYS A 29 1.051 4.700 -0.813 1.00 0.00 C ATOM 446 C CYS A 29 0.021 5.509 -1.598 1.00 0.00 C ATOM 447 O CYS A 29 -0.059 5.398 -2.823 1.00 0.00 O ATOM 448 CB CYS A 29 2.460 5.226 -1.105 1.00 0.00 C ATOM 449 SG CYS A 29 3.801 4.223 -0.378 1.00 0.00 S ATOM 0 H CYS A 29 0.980 3.129 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 29 0.861 4.802 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.601 5.273 -2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.540 6.246 -0.729 1.00 0.00 H new ATOM 454 N PRO A 30 -0.795 6.318 -0.907 1.00 0.00 N ATOM 455 CA PRO A 30 -1.833 7.135 -1.547 1.00 0.00 C ATOM 456 C PRO A 30 -1.249 8.176 -2.498 1.00 0.00 C ATOM 457 O PRO A 30 -1.833 8.480 -3.541 1.00 0.00 O ATOM 458 CB PRO A 30 -2.540 7.818 -0.370 1.00 0.00 C ATOM 459 CG PRO A 30 -1.573 7.748 0.761 1.00 0.00 C ATOM 460 CD PRO A 30 -0.784 6.489 0.554 1.00 0.00 C ATOM 0 HA PRO A 30 -2.499 6.530 -2.162 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.793 8.851 -0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.472 7.311 -0.123 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.920 8.621 0.770 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.093 7.729 1.719 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.231 6.582 0.940 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.241 5.640 1.062 1.00 0.00 H new