USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 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 -35:sc= -0.534 USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0453 (180deg=-0.291) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0089) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 27 TYR OH : rot -51:sc= 0.242 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 3.050 8.487 4.719 1.00 0.00 N ATOM 30 CA LEU A 3 3.423 7.139 5.130 1.00 0.00 C ATOM 31 C LEU A 3 2.492 6.120 4.475 1.00 0.00 C ATOM 32 O LEU A 3 1.276 6.174 4.657 1.00 0.00 O ATOM 33 CB LEU A 3 3.355 7.026 6.660 1.00 0.00 C ATOM 34 CG LEU A 3 4.429 6.148 7.318 1.00 0.00 C ATOM 35 CD1 LEU A 3 4.267 4.689 6.925 1.00 0.00 C ATOM 36 CD2 LEU A 3 5.821 6.645 6.951 1.00 0.00 C ATOM 0 HA LEU A 3 4.444 6.932 4.809 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.425 8.029 7.082 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.376 6.633 6.932 1.00 0.00 H new ATOM 0 HG LEU A 3 4.303 6.220 8.398 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.043 4.094 7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.287 4.333 7.242 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.355 4.592 5.843 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.570 6.012 7.426 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.947 6.608 5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.943 7.672 7.295 1.00 0.00 H new ATOM 48 N CYS A 4 3.069 5.209 3.705 1.00 0.00 N ATOM 49 CA CYS A 4 2.297 4.187 3.012 1.00 0.00 C ATOM 50 C CYS A 4 1.719 3.181 4.006 1.00 0.00 C ATOM 51 O CYS A 4 2.275 2.962 5.083 1.00 0.00 O ATOM 52 CB CYS A 4 3.166 3.498 1.964 1.00 0.00 C ATOM 53 SG CYS A 4 4.232 4.660 1.039 1.00 0.00 S ATOM 0 H CYS A 4 4.075 5.157 3.544 1.00 0.00 H new ATOM 0 HA CYS A 4 1.459 4.661 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.792 2.752 2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.524 2.966 1.262 1.00 0.00 H new ATOM 58 N TYR A 5 0.588 2.597 3.649 1.00 0.00 N ATOM 59 CA TYR A 5 -0.099 1.644 4.513 1.00 0.00 C ATOM 60 C TYR A 5 0.008 0.208 4.022 1.00 0.00 C ATOM 61 O TYR A 5 -0.088 -0.080 2.826 1.00 0.00 O ATOM 62 CB TYR A 5 -1.574 2.052 4.679 1.00 0.00 C ATOM 63 CG TYR A 5 -2.272 2.433 3.386 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.468 1.504 2.374 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.728 3.729 3.177 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.092 1.849 1.196 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.358 4.081 1.997 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.535 3.136 1.010 1.00 0.00 C ATOM 69 OH TYR A 5 -4.150 3.479 -0.173 1.00 0.00 O ATOM 0 H TYR A 5 0.120 2.766 2.759 1.00 0.00 H new ATOM 0 HA TYR A 5 0.401 1.674 5.481 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.116 1.226 5.140 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.629 2.894 5.369 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.124 0.490 2.513 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.588 4.473 3.948 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.233 1.110 0.421 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.709 5.092 1.850 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.736 2.986 -0.912 1.00 0.00 H new ATOM 79 N CYS A 6 0.181 -0.692 4.974 1.00 0.00 N ATOM 80 CA CYS A 6 0.258 -2.108 4.684 1.00 0.00 C ATOM 81 C CYS A 6 -1.156 -2.663 4.697 1.00 0.00 C ATOM 82 O CYS A 6 -1.856 -2.557 5.706 1.00 0.00 O ATOM 83 CB CYS A 6 1.122 -2.816 5.725 1.00 0.00 C ATOM 84 SG CYS A 6 1.204 -4.624 5.537 1.00 0.00 S ATOM 0 H CYS A 6 0.271 -0.461 5.963 1.00 0.00 H new ATOM 0 HA CYS A 6 0.716 -2.271 3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.133 -2.412 5.674 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.736 -2.584 6.717 1.00 0.00 H new ATOM 89 N ARG A 7 -1.597 -3.213 3.579 1.00 0.00 N ATOM 90 CA ARG A 7 -2.955 -3.732 3.488 1.00 0.00 C ATOM 91 C ARG A 7 -2.996 -5.148 2.944 1.00 0.00 C ATOM 92 O ARG A 7 -2.292 -5.491 1.998 1.00 0.00 O ATOM 93 CB ARG A 7 -3.824 -2.827 2.609 1.00 0.00 C ATOM 94 CG ARG A 7 -3.998 -1.417 3.150 1.00 0.00 C ATOM 95 CD ARG A 7 -4.399 -1.428 4.615 1.00 0.00 C ATOM 96 NE ARG A 7 -5.628 -2.190 4.845 1.00 0.00 N ATOM 97 CZ ARG A 7 -6.027 -2.617 6.044 1.00 0.00 C ATOM 98 NH1 ARG A 7 -5.267 -2.402 7.115 1.00 0.00 N ATOM 99 NH2 ARG A 7 -7.173 -3.282 6.168 1.00 0.00 N ATOM 0 H ARG A 7 -1.043 -3.312 2.728 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.350 -3.748 4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.381 -2.771 1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.807 -3.285 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.067 -0.863 3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.757 -0.894 2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.591 -1.857 5.208 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.539 -0.403 4.960 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.215 -2.407 4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.378 -1.910 7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.573 -2.729 8.031 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.748 -3.466 5.345 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.477 -3.608 7.086 1.00 0.00 H new ATOM 113 N LYS A 8 -3.850 -5.955 3.544 1.00 0.00 N ATOM 114 CA LYS A 8 -4.026 -7.328 3.129 1.00 0.00 C ATOM 115 C LYS A 8 -5.118 -7.405 2.072 1.00 0.00 C ATOM 116 O LYS A 8 -6.273 -7.070 2.334 1.00 0.00 O ATOM 117 CB LYS A 8 -4.379 -8.196 4.351 1.00 0.00 C ATOM 118 CG LYS A 8 -4.560 -9.686 4.064 1.00 0.00 C ATOM 119 CD LYS A 8 -5.981 -10.014 3.623 1.00 0.00 C ATOM 120 CE LYS A 8 -6.210 -11.513 3.534 1.00 0.00 C ATOM 121 NZ LYS A 8 -6.136 -12.168 4.870 1.00 0.00 N ATOM 0 H LYS A 8 -4.438 -5.676 4.330 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.100 -7.705 2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.593 -8.080 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.299 -7.814 4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.859 -9.993 3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.316 -10.260 4.958 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.690 -9.579 4.327 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.175 -9.558 2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.187 -11.705 3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.466 -11.955 2.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.541 -13.124 4.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.143 -12.231 5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.673 -11.607 5.562 1.00 0.00 H new ATOM 135 N GLY A 9 -4.749 -7.856 0.889 1.00 0.00 N ATOM 136 CA GLY A 9 -5.706 -7.993 -0.191 1.00 0.00 C ATOM 137 C GLY A 9 -5.856 -6.755 -1.058 1.00 0.00 C ATOM 138 O GLY A 9 -5.772 -6.850 -2.283 1.00 0.00 O ATOM 0 H GLY A 9 -3.796 -8.133 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.406 -8.829 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.678 -8.246 0.232 1.00 0.00 H new ATOM 142 N HIS A 10 -6.102 -5.596 -0.456 1.00 0.00 N ATOM 143 CA HIS A 10 -6.286 -4.384 -1.248 1.00 0.00 C ATOM 144 C HIS A 10 -6.111 -3.111 -0.421 1.00 0.00 C ATOM 145 O HIS A 10 -6.461 -3.064 0.759 1.00 0.00 O ATOM 146 CB HIS A 10 -7.681 -4.396 -1.887 1.00 0.00 C ATOM 147 CG HIS A 10 -7.861 -3.383 -2.978 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.113 -3.388 -4.138 1.00 0.00 N ATOM 149 CD2 HIS A 10 -8.710 -2.334 -3.084 1.00 0.00 C ATOM 150 CE1 HIS A 10 -7.494 -2.385 -4.908 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.461 -1.731 -4.292 1.00 0.00 N ATOM 0 H HIS A 10 -6.177 -5.470 0.553 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.515 -4.378 -2.018 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.875 -5.389 -2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.426 -4.216 -1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.446 -2.029 -2.355 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.084 -2.141 -5.877 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.945 -0.910 -4.655 1.00 0.00 H new ATOM 159 N CYS A 11 -5.570 -2.084 -1.072 1.00 0.00 N ATOM 160 CA CYS A 11 -5.337 -0.780 -0.459 1.00 0.00 C ATOM 161 C CYS A 11 -6.671 -0.115 -0.101 1.00 0.00 C ATOM 162 O CYS A 11 -7.696 -0.422 -0.711 1.00 0.00 O ATOM 163 CB CYS A 11 -4.564 0.100 -1.439 1.00 0.00 C ATOM 164 SG CYS A 11 -3.469 -0.834 -2.563 1.00 0.00 S ATOM 0 H CYS A 11 -5.279 -2.135 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.759 -0.909 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.274 0.676 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.965 0.816 -0.876 1.00 0.00 H new ATOM 169 N LYS A 12 -6.667 0.777 0.890 1.00 0.00 N ATOM 170 CA LYS A 12 -7.903 1.441 1.313 1.00 0.00 C ATOM 171 C LYS A 12 -7.849 2.968 1.156 1.00 0.00 C ATOM 172 O LYS A 12 -8.221 3.705 2.075 1.00 0.00 O ATOM 173 CB LYS A 12 -8.227 1.084 2.769 1.00 0.00 C ATOM 174 CG LYS A 12 -7.115 1.424 3.754 1.00 0.00 C ATOM 175 CD LYS A 12 -7.652 1.561 5.172 1.00 0.00 C ATOM 176 CE LYS A 12 -8.620 2.732 5.285 1.00 0.00 C ATOM 177 NZ LYS A 12 -9.159 2.885 6.664 1.00 0.00 N ATOM 0 H LYS A 12 -5.834 1.055 1.410 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.691 1.077 0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.135 1.608 3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.440 0.017 2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.352 0.646 3.726 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.633 2.355 3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.156 0.640 5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.823 1.703 5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.112 3.651 4.991 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.445 2.587 4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.813 3.693 6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.667 2.019 6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.375 3.049 7.327 1.00 0.00 H new ATOM 191 N ARG A 13 -7.422 3.442 -0.010 1.00 0.00 N ATOM 192 CA ARG A 13 -7.360 4.882 -0.284 1.00 0.00 C ATOM 193 C ARG A 13 -6.963 5.127 -1.733 1.00 0.00 C ATOM 194 O ARG A 13 -7.514 5.999 -2.404 1.00 0.00 O ATOM 195 CB ARG A 13 -6.374 5.597 0.654 1.00 0.00 C ATOM 196 CG ARG A 13 -6.443 7.119 0.573 1.00 0.00 C ATOM 197 CD ARG A 13 -7.803 7.640 1.021 1.00 0.00 C ATOM 198 NE ARG A 13 -7.908 9.099 0.927 1.00 0.00 N ATOM 199 CZ ARG A 13 -8.970 9.798 1.332 1.00 0.00 C ATOM 200 NH1 ARG A 13 -10.022 9.175 1.855 1.00 0.00 N ATOM 201 NH2 ARG A 13 -8.980 11.119 1.206 1.00 0.00 N ATOM 0 H ARG A 13 -7.113 2.854 -0.784 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.354 5.293 -0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.573 5.287 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.360 5.275 0.415 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.662 7.554 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.248 7.439 -0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.582 7.184 0.410 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.984 7.332 2.051 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.121 9.611 0.528 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.019 8.159 1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.832 9.713 2.163 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.177 11.599 0.800 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.791 11.655 1.515 1.00 0.00 H new ATOM 215 N GLY A 14 -5.999 4.356 -2.209 1.00 0.00 N ATOM 216 CA GLY A 14 -5.541 4.503 -3.571 1.00 0.00 C ATOM 217 C GLY A 14 -4.735 3.310 -4.027 1.00 0.00 C ATOM 218 O GLY A 14 -3.914 2.789 -3.271 1.00 0.00 O ATOM 0 H GLY A 14 -5.525 3.629 -1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.399 4.635 -4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.934 5.404 -3.654 1.00 0.00 H new ATOM 222 N GLY A 15 -4.974 2.875 -5.258 1.00 0.00 N ATOM 223 CA GLY A 15 -4.267 1.733 -5.811 1.00 0.00 C ATOM 224 C GLY A 15 -2.844 2.060 -6.230 1.00 0.00 C ATOM 225 O GLY A 15 -2.435 1.762 -7.349 1.00 0.00 O ATOM 0 H GLY A 15 -5.653 3.298 -5.891 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.247 0.933 -5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.816 1.356 -6.674 1.00 0.00 H new ATOM 229 N ARG A 16 -2.088 2.667 -5.332 1.00 0.00 N ATOM 230 CA ARG A 16 -0.708 3.018 -5.608 1.00 0.00 C ATOM 231 C ARG A 16 0.233 2.168 -4.774 1.00 0.00 C ATOM 232 O ARG A 16 0.879 2.659 -3.844 1.00 0.00 O ATOM 233 CB ARG A 16 -0.452 4.508 -5.361 1.00 0.00 C ATOM 234 CG ARG A 16 -0.727 5.376 -6.579 1.00 0.00 C ATOM 235 CD ARG A 16 0.065 4.891 -7.786 1.00 0.00 C ATOM 236 NE ARG A 16 -0.104 5.757 -8.956 1.00 0.00 N ATOM 237 CZ ARG A 16 0.405 5.487 -10.160 1.00 0.00 C ATOM 238 NH1 ARG A 16 1.086 4.363 -10.359 1.00 0.00 N ATOM 239 NH2 ARG A 16 0.228 6.338 -11.166 1.00 0.00 N ATOM 0 H ARG A 16 -2.410 2.928 -4.400 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.516 2.818 -6.662 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.078 4.845 -4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.584 4.645 -5.052 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.792 5.360 -6.808 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.464 6.411 -6.359 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.122 4.840 -7.526 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.250 3.879 -8.039 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.642 6.616 -8.844 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.220 3.705 -9.591 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.474 4.158 -11.280 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.298 7.200 -11.019 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.618 6.129 -12.085 1.00 0.00 H new ATOM 253 N VAL A 17 0.300 0.888 -5.114 1.00 0.00 N ATOM 254 CA VAL A 17 1.161 -0.047 -4.410 1.00 0.00 C ATOM 255 C VAL A 17 2.618 0.355 -4.601 1.00 0.00 C ATOM 256 O VAL A 17 3.095 0.479 -5.728 1.00 0.00 O ATOM 257 CB VAL A 17 0.959 -1.494 -4.909 1.00 0.00 C ATOM 258 CG1 VAL A 17 1.728 -2.478 -4.043 1.00 0.00 C ATOM 259 CG2 VAL A 17 -0.520 -1.851 -4.946 1.00 0.00 C ATOM 0 H VAL A 17 -0.235 0.474 -5.877 1.00 0.00 H new ATOM 0 HA VAL A 17 0.897 -0.013 -3.353 1.00 0.00 H new ATOM 0 HB VAL A 17 1.350 -1.558 -5.924 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.570 -3.490 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.791 -2.240 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.375 -2.410 -3.014 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.638 -2.875 -5.301 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.941 -1.763 -3.944 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.042 -1.171 -5.620 1.00 0.00 H new ATOM 269 N ARG A 18 3.313 0.568 -3.499 1.00 0.00 N ATOM 270 CA ARG A 18 4.709 0.965 -3.546 1.00 0.00 C ATOM 271 C ARG A 18 5.593 -0.267 -3.547 1.00 0.00 C ATOM 272 O ARG A 18 6.672 -0.272 -4.141 1.00 0.00 O ATOM 273 CB ARG A 18 5.051 1.857 -2.357 1.00 0.00 C ATOM 274 CG ARG A 18 6.114 2.897 -2.667 1.00 0.00 C ATOM 275 CD ARG A 18 5.669 3.818 -3.793 1.00 0.00 C ATOM 276 NE ARG A 18 6.709 4.776 -4.179 1.00 0.00 N ATOM 277 CZ ARG A 18 7.809 4.456 -4.865 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.008 3.204 -5.269 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.707 5.397 -5.153 1.00 0.00 N ATOM 0 H ARG A 18 2.933 0.472 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 18 4.883 1.530 -4.461 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.146 2.363 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.394 1.233 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.323 3.485 -1.773 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.043 2.400 -2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.392 3.219 -4.660 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.776 4.361 -3.482 1.00 0.00 H new ATOM 0 HE ARG A 18 6.584 5.751 -3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.319 2.483 -5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.850 2.965 -5.793 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.553 6.359 -4.850 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.548 5.156 -5.677 1.00 0.00 H new ATOM 293 N GLY A 19 5.121 -1.308 -2.877 1.00 0.00 N ATOM 294 CA GLY A 19 5.863 -2.546 -2.806 1.00 0.00 C ATOM 295 C GLY A 19 5.102 -3.607 -2.047 1.00 0.00 C ATOM 296 O GLY A 19 3.916 -3.439 -1.760 1.00 0.00 O ATOM 0 H GLY A 19 4.231 -1.315 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.076 -2.901 -3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.823 -2.368 -2.321 1.00 0.00 H new ATOM 300 N THR A 20 5.771 -4.696 -1.718 1.00 0.00 N ATOM 301 CA THR A 20 5.143 -5.777 -0.986 1.00 0.00 C ATOM 302 C THR A 20 5.361 -5.627 0.513 1.00 0.00 C ATOM 303 O THR A 20 6.461 -5.305 0.964 1.00 0.00 O ATOM 304 CB THR A 20 5.684 -7.140 -1.444 1.00 0.00 C ATOM 305 OG1 THR A 20 7.108 -7.074 -1.584 1.00 0.00 O ATOM 306 CG2 THR A 20 5.053 -7.560 -2.764 1.00 0.00 C ATOM 0 H THR A 20 6.752 -4.855 -1.947 1.00 0.00 H new ATOM 0 HA THR A 20 4.074 -5.728 -1.195 1.00 0.00 H new ATOM 0 HB THR A 20 5.427 -7.884 -0.690 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.449 -7.946 -1.874 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.453 -8.528 -3.067 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.972 -7.635 -2.643 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.282 -6.818 -3.529 1.00 0.00 H new ATOM 314 N CYS A 21 4.319 -5.885 1.279 1.00 0.00 N ATOM 315 CA CYS A 21 4.397 -5.811 2.724 1.00 0.00 C ATOM 316 C CYS A 21 4.485 -7.224 3.276 1.00 0.00 C ATOM 317 O CYS A 21 3.608 -8.054 3.020 1.00 0.00 O ATOM 318 CB CYS A 21 3.178 -5.085 3.291 1.00 0.00 C ATOM 319 SG CYS A 21 3.154 -4.974 5.107 1.00 0.00 S ATOM 0 H CYS A 21 3.402 -6.150 0.921 1.00 0.00 H new ATOM 0 HA CYS A 21 5.282 -5.247 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.144 -4.078 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.276 -5.598 2.958 1.00 0.00 H new ATOM 324 N GLY A 22 5.557 -7.517 3.997 1.00 0.00 N ATOM 325 CA GLY A 22 5.731 -8.852 4.520 1.00 0.00 C ATOM 326 C GLY A 22 5.908 -9.841 3.392 1.00 0.00 C ATOM 327 O GLY A 22 6.753 -9.648 2.520 1.00 0.00 O ATOM 0 H GLY A 22 6.302 -6.860 4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.600 -8.881 5.177 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.866 -9.129 5.122 1.00 0.00 H new ATOM 331 N ILE A 23 5.099 -10.882 3.392 1.00 0.00 N ATOM 332 CA ILE A 23 5.160 -11.892 2.345 1.00 0.00 C ATOM 333 C ILE A 23 3.761 -12.282 1.884 1.00 0.00 C ATOM 334 O ILE A 23 3.487 -13.455 1.627 1.00 0.00 O ATOM 335 CB ILE A 23 5.920 -13.159 2.809 1.00 0.00 C ATOM 336 CG1 ILE A 23 5.384 -13.644 4.163 1.00 0.00 C ATOM 337 CG2 ILE A 23 7.418 -12.891 2.883 1.00 0.00 C ATOM 338 CD1 ILE A 23 6.029 -14.926 4.651 1.00 0.00 C ATOM 0 H ILE A 23 4.390 -11.054 4.105 1.00 0.00 H new ATOM 0 HA ILE A 23 5.706 -11.449 1.512 1.00 0.00 H new ATOM 0 HB ILE A 23 5.753 -13.948 2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.541 -12.863 4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.308 -13.797 4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.933 -13.794 3.211 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.785 -12.601 1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.609 -12.086 3.593 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.600 -15.206 5.613 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.850 -15.722 3.928 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.102 -14.773 4.764 1.00 0.00 H new ATOM 350 N ARG A 24 2.880 -11.285 1.766 1.00 0.00 N ATOM 351 CA ARG A 24 1.505 -11.530 1.322 1.00 0.00 C ATOM 352 C ARG A 24 0.675 -10.249 1.279 1.00 0.00 C ATOM 353 O ARG A 24 -0.317 -10.165 0.556 1.00 0.00 O ATOM 354 CB ARG A 24 0.814 -12.552 2.234 1.00 0.00 C ATOM 355 CG ARG A 24 -0.392 -13.225 1.599 1.00 0.00 C ATOM 356 CD ARG A 24 -0.021 -13.897 0.283 1.00 0.00 C ATOM 357 NE ARG A 24 -1.138 -14.652 -0.295 1.00 0.00 N ATOM 358 CZ ARG A 24 -1.578 -15.824 0.172 1.00 0.00 C ATOM 359 NH1 ARG A 24 -0.964 -16.410 1.197 1.00 0.00 N ATOM 360 NH2 ARG A 24 -2.621 -16.419 -0.400 1.00 0.00 N ATOM 0 H ARG A 24 3.092 -10.308 1.970 1.00 0.00 H new ATOM 0 HA ARG A 24 1.570 -11.926 0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.536 -13.317 2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.499 -12.053 3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.801 -13.966 2.286 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.174 -12.486 1.425 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.308 -13.139 -0.428 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.822 -14.569 0.446 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.610 -14.256 -1.108 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.155 -15.964 1.629 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.303 -17.305 1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.085 -15.981 -1.195 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.957 -17.314 -0.043 1.00 0.00 H new ATOM 374 N PHE A 25 1.069 -9.273 2.069 1.00 0.00 N ATOM 375 CA PHE A 25 0.350 -8.006 2.142 1.00 0.00 C ATOM 376 C PHE A 25 0.871 -7.022 1.099 1.00 0.00 C ATOM 377 O PHE A 25 2.016 -7.115 0.658 1.00 0.00 O ATOM 378 CB PHE A 25 0.476 -7.394 3.542 1.00 0.00 C ATOM 379 CG PHE A 25 -0.297 -8.114 4.619 1.00 0.00 C ATOM 380 CD1 PHE A 25 -0.320 -9.500 4.682 1.00 0.00 C ATOM 381 CD2 PHE A 25 -1.000 -7.396 5.572 1.00 0.00 C ATOM 382 CE1 PHE A 25 -1.029 -10.152 5.671 1.00 0.00 C ATOM 383 CE2 PHE A 25 -1.710 -8.044 6.567 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.724 -9.423 6.615 1.00 0.00 C ATOM 0 H PHE A 25 1.887 -9.328 2.675 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.701 -8.207 1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.529 -7.375 3.821 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.138 -6.358 3.502 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.224 -10.076 3.948 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.994 -6.317 5.538 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.040 -11.231 5.706 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.252 -7.472 7.305 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.278 -9.931 7.390 1.00 0.00 H new ATOM 394 N LEU A 26 0.027 -6.079 0.715 1.00 0.00 N ATOM 395 CA LEU A 26 0.397 -5.067 -0.262 1.00 0.00 C ATOM 396 C LEU A 26 0.711 -3.758 0.450 1.00 0.00 C ATOM 397 O LEU A 26 -0.063 -3.301 1.294 1.00 0.00 O ATOM 398 CB LEU A 26 -0.727 -4.842 -1.285 1.00 0.00 C ATOM 399 CG LEU A 26 -1.033 -6.016 -2.226 1.00 0.00 C ATOM 400 CD1 LEU A 26 -1.797 -7.118 -1.503 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.821 -5.530 -3.433 1.00 0.00 C ATOM 0 H LEU A 26 -0.926 -5.993 1.068 1.00 0.00 H new ATOM 0 HA LEU A 26 1.279 -5.418 -0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.639 -4.591 -0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.469 -3.975 -1.892 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.085 -6.433 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.999 -7.935 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.200 -7.488 -0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.739 -6.720 -1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.032 -6.372 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.759 -5.086 -3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.237 -4.784 -3.972 1.00 0.00 H new ATOM 413 N TYR A 27 1.837 -3.155 0.117 1.00 0.00 N ATOM 414 CA TYR A 27 2.230 -1.899 0.732 1.00 0.00 C ATOM 415 C TYR A 27 1.921 -0.747 -0.217 1.00 0.00 C ATOM 416 O TYR A 27 2.752 -0.379 -1.052 1.00 0.00 O ATOM 417 CB TYR A 27 3.720 -1.917 1.086 1.00 0.00 C ATOM 418 CG TYR A 27 4.110 -0.875 2.109 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.431 -0.779 3.316 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.153 0.012 1.871 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.775 0.170 4.256 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.505 0.965 2.808 1.00 0.00 C ATOM 423 CZ TYR A 27 4.812 1.040 3.999 1.00 0.00 C ATOM 424 OH TYR A 27 5.151 1.989 4.934 1.00 0.00 O ATOM 0 H TYR A 27 2.495 -3.513 -0.575 1.00 0.00 H new ATOM 0 HA TYR A 27 1.665 -1.763 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.983 -2.904 1.466 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.303 -1.759 0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.619 -1.460 3.523 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.697 -0.044 0.940 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.234 0.231 5.189 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.318 1.647 2.609 1.00 0.00 H new ATOM 0 HH TYR A 27 4.350 2.487 5.200 1.00 0.00 H new ATOM 434 N CYS A 28 0.718 -0.199 -0.099 1.00 0.00 N ATOM 435 CA CYS A 28 0.290 0.899 -0.957 1.00 0.00 C ATOM 436 C CYS A 28 0.415 2.229 -0.234 1.00 0.00 C ATOM 437 O CYS A 28 0.137 2.324 0.959 1.00 0.00 O ATOM 438 CB CYS A 28 -1.166 0.720 -1.388 1.00 0.00 C ATOM 439 SG CYS A 28 -1.724 -1.006 -1.537 1.00 0.00 S ATOM 0 H CYS A 28 0.021 -0.497 0.583 1.00 0.00 H new ATOM 0 HA CYS A 28 0.936 0.893 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.806 1.231 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.307 1.215 -2.349 1.00 0.00 H new ATOM 444 N CYS A 29 0.804 3.260 -0.954 1.00 0.00 N ATOM 445 CA CYS A 29 0.922 4.581 -0.367 1.00 0.00 C ATOM 446 C CYS A 29 -0.410 5.316 -0.505 1.00 0.00 C ATOM 447 O CYS A 29 -1.143 5.103 -1.475 1.00 0.00 O ATOM 448 CB CYS A 29 2.073 5.346 -1.017 1.00 0.00 C ATOM 449 SG CYS A 29 3.664 4.465 -0.905 1.00 0.00 S ATOM 0 H CYS A 29 1.044 3.211 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 29 1.152 4.499 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.836 5.526 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.169 6.321 -0.540 1.00 0.00 H new ATOM 454 N PRO A 30 -0.769 6.150 0.484 1.00 0.00 N ATOM 455 CA PRO A 30 -2.042 6.879 0.479 1.00 0.00 C ATOM 456 C PRO A 30 -2.078 8.047 -0.508 1.00 0.00 C ATOM 457 O PRO A 30 -1.492 7.990 -1.590 1.00 0.00 O ATOM 458 CB PRO A 30 -2.156 7.389 1.918 1.00 0.00 C ATOM 459 CG PRO A 30 -0.749 7.522 2.382 1.00 0.00 C ATOM 460 CD PRO A 30 0.017 6.420 1.703 1.00 0.00 C ATOM 0 HA PRO A 30 -2.864 6.238 0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.679 8.344 1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.715 6.692 2.542 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.342 8.499 2.120 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.685 7.431 3.466 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.035 6.728 1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.092 5.535 2.336 1.00 0.00 H new