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 19:sc= 0.523 USER MOD Single : A 8 LYS NZ :NH3+ -122:sc= -0.109! (180deg=-1.16) USER MOD Single : A 10 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.017) USER MOD Single : A 12 LYS NZ :NH3+ -104:sc= 1.3 (180deg=-0.693) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot -40:sc= 0.128 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 3.467 9.346 2.698 1.00 0.00 N ATOM 30 CA LEU A 3 3.826 8.041 3.240 1.00 0.00 C ATOM 31 C LEU A 3 2.764 6.996 2.912 1.00 0.00 C ATOM 32 O LEU A 3 1.567 7.226 3.103 1.00 0.00 O ATOM 33 CB LEU A 3 4.021 8.133 4.757 1.00 0.00 C ATOM 34 CG LEU A 3 4.512 6.847 5.431 1.00 0.00 C ATOM 35 CD1 LEU A 3 5.893 6.467 4.920 1.00 0.00 C ATOM 36 CD2 LEU A 3 4.529 7.011 6.943 1.00 0.00 C ATOM 0 HA LEU A 3 4.763 7.731 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.734 8.930 4.968 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.074 8.424 5.212 1.00 0.00 H new ATOM 0 HG LEU A 3 3.821 6.043 5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.223 5.552 5.411 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.851 6.306 3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.596 7.270 5.140 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.880 6.088 7.405 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.197 7.829 7.213 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.522 7.233 7.296 1.00 0.00 H new ATOM 48 N CYS A 4 3.216 5.848 2.429 1.00 0.00 N ATOM 49 CA CYS A 4 2.328 4.748 2.085 1.00 0.00 C ATOM 50 C CYS A 4 2.123 3.850 3.300 1.00 0.00 C ATOM 51 O CYS A 4 2.887 3.921 4.264 1.00 0.00 O ATOM 52 CB CYS A 4 2.914 3.907 0.945 1.00 0.00 C ATOM 53 SG CYS A 4 3.264 4.805 -0.608 1.00 0.00 S ATOM 0 H CYS A 4 4.204 5.653 2.265 1.00 0.00 H new ATOM 0 HA CYS A 4 1.376 5.171 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.840 3.450 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.221 3.095 0.725 1.00 0.00 H new ATOM 58 N TYR A 5 1.126 2.978 3.240 1.00 0.00 N ATOM 59 CA TYR A 5 0.872 2.045 4.327 1.00 0.00 C ATOM 60 C TYR A 5 0.617 0.648 3.784 1.00 0.00 C ATOM 61 O TYR A 5 0.013 0.475 2.724 1.00 0.00 O ATOM 62 CB TYR A 5 -0.274 2.516 5.247 1.00 0.00 C ATOM 63 CG TYR A 5 -1.567 2.938 4.562 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.158 2.171 3.564 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.212 4.106 4.950 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.346 2.556 2.973 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.399 4.498 4.361 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.962 3.719 3.374 1.00 0.00 C ATOM 69 OH TYR A 5 -5.148 4.105 2.792 1.00 0.00 O ATOM 0 H TYR A 5 0.482 2.898 2.453 1.00 0.00 H new ATOM 0 HA TYR A 5 1.768 2.011 4.946 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.505 1.710 5.944 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.088 3.356 5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.679 1.257 3.245 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.778 4.719 5.726 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.789 1.947 2.199 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.883 5.411 4.673 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.568 3.332 2.361 1.00 0.00 H new ATOM 79 N CYS A 6 1.109 -0.349 4.493 1.00 0.00 N ATOM 80 CA CYS A 6 0.942 -1.716 4.056 1.00 0.00 C ATOM 81 C CYS A 6 -0.342 -2.297 4.638 1.00 0.00 C ATOM 82 O CYS A 6 -0.586 -2.211 5.845 1.00 0.00 O ATOM 83 CB CYS A 6 2.163 -2.553 4.428 1.00 0.00 C ATOM 84 SG CYS A 6 2.352 -2.929 6.197 1.00 0.00 S ATOM 0 H CYS A 6 1.623 -0.237 5.367 1.00 0.00 H new ATOM 0 HA CYS A 6 0.856 -1.736 2.970 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.117 -3.493 3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.057 -2.029 4.089 1.00 0.00 H new ATOM 89 N ARG A 7 -1.180 -2.859 3.776 1.00 0.00 N ATOM 90 CA ARG A 7 -2.450 -3.428 4.206 1.00 0.00 C ATOM 91 C ARG A 7 -2.617 -4.829 3.642 1.00 0.00 C ATOM 92 O ARG A 7 -2.119 -5.129 2.558 1.00 0.00 O ATOM 93 CB ARG A 7 -3.636 -2.571 3.736 1.00 0.00 C ATOM 94 CG ARG A 7 -3.512 -1.083 4.027 1.00 0.00 C ATOM 95 CD ARG A 7 -3.224 -0.808 5.491 1.00 0.00 C ATOM 96 NE ARG A 7 -4.280 -1.288 6.384 1.00 0.00 N ATOM 97 CZ ARG A 7 -4.081 -1.565 7.675 1.00 0.00 C ATOM 98 NH1 ARG A 7 -2.849 -1.540 8.177 1.00 0.00 N ATOM 99 NH2 ARG A 7 -5.106 -1.893 8.456 1.00 0.00 N ATOM 0 H ARG A 7 -1.002 -2.933 2.774 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.439 -3.457 5.296 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.759 -2.706 2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.544 -2.944 4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.715 -0.660 3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.435 -0.580 3.739 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.281 -1.282 5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.095 0.265 5.634 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.216 -1.418 6.000 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.058 -1.309 7.576 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.696 -1.751 9.163 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.049 -1.934 8.069 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.949 -2.104 9.442 1.00 0.00 H new ATOM 113 N LYS A 8 -3.332 -5.676 4.370 1.00 0.00 N ATOM 114 CA LYS A 8 -3.580 -7.032 3.920 1.00 0.00 C ATOM 115 C LYS A 8 -4.519 -6.994 2.724 1.00 0.00 C ATOM 116 O LYS A 8 -5.677 -6.580 2.840 1.00 0.00 O ATOM 117 CB LYS A 8 -4.180 -7.875 5.046 1.00 0.00 C ATOM 118 CG LYS A 8 -4.239 -9.359 4.728 1.00 0.00 C ATOM 119 CD LYS A 8 -4.733 -10.165 5.918 1.00 0.00 C ATOM 120 CE LYS A 8 -4.525 -11.655 5.705 1.00 0.00 C ATOM 121 NZ LYS A 8 -3.080 -12.001 5.581 1.00 0.00 N ATOM 0 H LYS A 8 -3.748 -5.445 5.272 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.636 -7.492 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.591 -7.729 5.952 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.187 -7.517 5.260 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.899 -9.524 3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.249 -9.709 4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.206 -9.848 6.818 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.792 -9.964 6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.960 -12.205 6.539 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.053 -11.971 4.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.913 -12.471 4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.509 -11.133 5.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.809 -12.641 6.354 1.00 0.00 H new ATOM 135 N GLY A 9 -4.001 -7.386 1.582 1.00 0.00 N ATOM 136 CA GLY A 9 -4.775 -7.361 0.361 1.00 0.00 C ATOM 137 C GLY A 9 -4.162 -6.415 -0.649 1.00 0.00 C ATOM 138 O GLY A 9 -3.150 -5.781 -0.360 1.00 0.00 O ATOM 0 H GLY A 9 -3.046 -7.726 1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.828 -8.365 -0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.797 -7.053 0.580 1.00 0.00 H new ATOM 142 N HIS A 10 -4.759 -6.321 -1.828 1.00 0.00 N ATOM 143 CA HIS A 10 -4.243 -5.446 -2.879 1.00 0.00 C ATOM 144 C HIS A 10 -4.580 -3.977 -2.609 1.00 0.00 C ATOM 145 O HIS A 10 -5.381 -3.382 -3.330 1.00 0.00 O ATOM 146 CB HIS A 10 -4.792 -5.869 -4.249 1.00 0.00 C ATOM 147 CG HIS A 10 -4.114 -5.199 -5.413 1.00 0.00 C ATOM 148 ND1 HIS A 10 -4.535 -5.351 -6.718 1.00 0.00 N ATOM 149 CD2 HIS A 10 -3.033 -4.380 -5.464 1.00 0.00 C ATOM 150 CE1 HIS A 10 -3.744 -4.657 -7.519 1.00 0.00 C ATOM 151 NE2 HIS A 10 -2.826 -4.060 -6.783 1.00 0.00 N ATOM 0 H HIS A 10 -5.600 -6.838 -2.084 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.158 -5.545 -2.883 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.687 -6.949 -4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.859 -5.647 -4.286 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.445 -4.043 -4.623 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.834 -4.590 -8.593 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.083 -3.458 -7.137 1.00 0.00 H new ATOM 159 N CYS A 11 -3.944 -3.407 -1.583 1.00 0.00 N ATOM 160 CA CYS A 11 -4.137 -2.002 -1.205 1.00 0.00 C ATOM 161 C CYS A 11 -5.524 -1.752 -0.608 1.00 0.00 C ATOM 162 O CYS A 11 -6.505 -2.394 -0.982 1.00 0.00 O ATOM 163 CB CYS A 11 -3.923 -1.077 -2.412 1.00 0.00 C ATOM 164 SG CYS A 11 -2.371 -1.370 -3.327 1.00 0.00 S ATOM 0 H CYS A 11 -3.280 -3.905 -0.990 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.393 -1.778 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.762 -1.196 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.937 -0.043 -2.068 1.00 0.00 H new ATOM 169 N LYS A 12 -5.604 -0.804 0.320 1.00 0.00 N ATOM 170 CA LYS A 12 -6.871 -0.462 0.951 1.00 0.00 C ATOM 171 C LYS A 12 -7.060 1.049 0.963 1.00 0.00 C ATOM 172 O LYS A 12 -6.274 1.773 1.574 1.00 0.00 O ATOM 173 CB LYS A 12 -6.946 -1.015 2.381 1.00 0.00 C ATOM 174 CG LYS A 12 -6.963 -2.534 2.446 1.00 0.00 C ATOM 175 CD LYS A 12 -8.123 -3.106 1.638 1.00 0.00 C ATOM 176 CE LYS A 12 -7.983 -4.604 1.411 1.00 0.00 C ATOM 177 NZ LYS A 12 -8.063 -5.376 2.681 1.00 0.00 N ATOM 0 H LYS A 12 -4.807 -0.260 0.651 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.672 -0.918 0.369 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.093 -0.645 2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.843 -0.629 2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.021 -2.928 2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.046 -2.856 3.484 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.060 -2.905 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.178 -2.598 0.675 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.767 -4.942 0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.030 -4.808 0.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.110 -5.686 2.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.464 -4.774 3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.671 -6.209 2.543 1.00 0.00 H new ATOM 191 N ARG A 13 -8.104 1.506 0.269 1.00 0.00 N ATOM 192 CA ARG A 13 -8.424 2.932 0.169 1.00 0.00 C ATOM 193 C ARG A 13 -7.237 3.720 -0.382 1.00 0.00 C ATOM 194 O ARG A 13 -6.898 4.791 0.119 1.00 0.00 O ATOM 195 CB ARG A 13 -8.856 3.496 1.529 1.00 0.00 C ATOM 196 CG ARG A 13 -10.123 2.862 2.085 1.00 0.00 C ATOM 197 CD ARG A 13 -11.309 3.048 1.145 1.00 0.00 C ATOM 198 NE ARG A 13 -11.679 4.459 0.975 1.00 0.00 N ATOM 199 CZ ARG A 13 -12.294 5.196 1.906 1.00 0.00 C ATOM 200 NH1 ARG A 13 -12.639 4.659 3.074 1.00 0.00 N ATOM 201 NH2 ARG A 13 -12.574 6.473 1.661 1.00 0.00 N ATOM 0 H ARG A 13 -8.750 0.901 -0.238 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.258 3.037 -0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.046 3.353 2.244 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.011 4.571 1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.954 1.798 2.251 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.355 3.303 3.054 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.067 2.620 0.172 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.165 2.496 1.533 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.452 4.907 0.087 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.435 3.678 3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.108 5.228 3.779 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.320 6.888 0.765 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.043 7.037 2.369 1.00 0.00 H new ATOM 215 N GLY A 14 -6.613 3.179 -1.420 1.00 0.00 N ATOM 216 CA GLY A 14 -5.474 3.837 -2.022 1.00 0.00 C ATOM 217 C GLY A 14 -5.473 3.716 -3.527 1.00 0.00 C ATOM 218 O GLY A 14 -6.498 3.939 -4.178 1.00 0.00 O ATOM 0 H GLY A 14 -6.877 2.295 -1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.477 4.891 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.556 3.405 -1.624 1.00 0.00 H new ATOM 222 N GLY A 15 -4.327 3.362 -4.085 1.00 0.00 N ATOM 223 CA GLY A 15 -4.221 3.213 -5.520 1.00 0.00 C ATOM 224 C GLY A 15 -2.789 3.079 -5.980 1.00 0.00 C ATOM 225 O GLY A 15 -2.469 2.211 -6.785 1.00 0.00 O ATOM 0 H GLY A 15 -3.467 3.175 -3.569 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.784 2.334 -5.834 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.677 4.075 -6.007 1.00 0.00 H new ATOM 229 N ARG A 16 -1.921 3.941 -5.469 1.00 0.00 N ATOM 230 CA ARG A 16 -0.517 3.901 -5.850 1.00 0.00 C ATOM 231 C ARG A 16 0.280 2.970 -4.934 1.00 0.00 C ATOM 232 O ARG A 16 0.668 3.339 -3.822 1.00 0.00 O ATOM 233 CB ARG A 16 0.085 5.316 -5.878 1.00 0.00 C ATOM 234 CG ARG A 16 -0.205 6.162 -4.643 1.00 0.00 C ATOM 235 CD ARG A 16 0.384 7.562 -4.782 1.00 0.00 C ATOM 236 NE ARG A 16 0.214 8.374 -3.571 1.00 0.00 N ATOM 237 CZ ARG A 16 -0.953 8.865 -3.139 1.00 0.00 C ATOM 238 NH1 ARG A 16 -2.064 8.694 -3.847 1.00 0.00 N ATOM 239 NH2 ARG A 16 -1.003 9.558 -2.007 1.00 0.00 N ATOM 0 H ARG A 16 -2.161 4.669 -4.796 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.454 3.495 -6.859 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.165 5.233 -5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.294 5.839 -6.756 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.282 6.231 -4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.211 5.676 -3.760 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.446 7.483 -5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.090 8.069 -5.623 1.00 0.00 H new ATOM 0 HE ARG A 16 1.047 8.579 -3.018 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.033 8.184 -4.730 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.948 9.073 -3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.152 9.716 -1.468 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.893 9.933 -1.677 1.00 0.00 H new ATOM 253 N VAL A 17 0.517 1.761 -5.424 1.00 0.00 N ATOM 254 CA VAL A 17 1.274 0.753 -4.691 1.00 0.00 C ATOM 255 C VAL A 17 2.745 0.824 -5.074 1.00 0.00 C ATOM 256 O VAL A 17 3.079 1.071 -6.232 1.00 0.00 O ATOM 257 CB VAL A 17 0.727 -0.674 -4.957 1.00 0.00 C ATOM 258 CG1 VAL A 17 0.556 -0.928 -6.449 1.00 0.00 C ATOM 259 CG2 VAL A 17 1.624 -1.739 -4.339 1.00 0.00 C ATOM 0 H VAL A 17 0.191 1.451 -6.339 1.00 0.00 H new ATOM 0 HA VAL A 17 1.165 0.962 -3.627 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.252 -0.738 -4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.171 -1.936 -6.605 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.145 -0.204 -6.863 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.520 -0.826 -6.948 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.211 -2.727 -4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.623 -1.667 -4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.680 -1.587 -3.261 1.00 0.00 H new ATOM 269 N ARG A 18 3.622 0.610 -4.105 1.00 0.00 N ATOM 270 CA ARG A 18 5.049 0.650 -4.371 1.00 0.00 C ATOM 271 C ARG A 18 5.812 -0.279 -3.434 1.00 0.00 C ATOM 272 O ARG A 18 7.010 -0.098 -3.208 1.00 0.00 O ATOM 273 CB ARG A 18 5.576 2.094 -4.285 1.00 0.00 C ATOM 274 CG ARG A 18 5.086 2.886 -3.076 1.00 0.00 C ATOM 275 CD ARG A 18 5.797 2.477 -1.796 1.00 0.00 C ATOM 276 NE ARG A 18 7.243 2.693 -1.868 1.00 0.00 N ATOM 277 CZ ARG A 18 7.829 3.894 -1.826 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.099 4.994 -1.653 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.150 3.993 -1.942 1.00 0.00 N ATOM 0 H ARG A 18 3.373 0.409 -3.137 1.00 0.00 H new ATOM 0 HA ARG A 18 5.215 0.292 -5.387 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.666 2.067 -4.266 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.286 2.626 -5.191 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.243 3.950 -3.253 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.013 2.737 -2.957 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.389 3.044 -0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.599 1.424 -1.594 1.00 0.00 H new ATOM 0 HE ARG A 18 7.843 1.873 -1.956 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.087 4.923 -1.552 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.552 5.907 -1.622 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.716 3.153 -2.063 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.598 4.909 -1.910 1.00 0.00 H new ATOM 293 N GLY A 19 5.123 -1.282 -2.897 1.00 0.00 N ATOM 294 CA GLY A 19 5.785 -2.221 -2.011 1.00 0.00 C ATOM 295 C GLY A 19 4.871 -3.327 -1.526 1.00 0.00 C ATOM 296 O GLY A 19 3.747 -3.472 -2.007 1.00 0.00 O ATOM 0 H GLY A 19 4.131 -1.460 -3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.636 -2.663 -2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.181 -1.682 -1.150 1.00 0.00 H new ATOM 300 N THR A 20 5.352 -4.093 -0.556 1.00 0.00 N ATOM 301 CA THR A 20 4.594 -5.190 0.030 1.00 0.00 C ATOM 302 C THR A 20 4.846 -5.251 1.533 1.00 0.00 C ATOM 303 O THR A 20 5.861 -4.748 2.014 1.00 0.00 O ATOM 304 CB THR A 20 4.980 -6.544 -0.605 1.00 0.00 C ATOM 305 OG1 THR A 20 6.404 -6.628 -0.747 1.00 0.00 O ATOM 306 CG2 THR A 20 4.319 -6.727 -1.963 1.00 0.00 C ATOM 0 H THR A 20 6.281 -3.971 -0.153 1.00 0.00 H new ATOM 0 HA THR A 20 3.537 -5.005 -0.164 1.00 0.00 H new ATOM 0 HB THR A 20 4.629 -7.337 0.055 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.642 -7.490 -1.149 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.611 -7.689 -2.383 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.236 -6.695 -1.848 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.636 -5.928 -2.633 1.00 0.00 H new ATOM 314 N CYS A 21 3.929 -5.857 2.275 1.00 0.00 N ATOM 315 CA CYS A 21 4.078 -5.971 3.722 1.00 0.00 C ATOM 316 C CYS A 21 4.170 -7.442 4.113 1.00 0.00 C ATOM 317 O CYS A 21 3.609 -7.874 5.118 1.00 0.00 O ATOM 318 CB CYS A 21 2.899 -5.315 4.441 1.00 0.00 C ATOM 319 SG CYS A 21 3.258 -4.742 6.137 1.00 0.00 S ATOM 0 H CYS A 21 3.077 -6.276 1.902 1.00 0.00 H new ATOM 0 HA CYS A 21 4.992 -5.457 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.559 -4.465 3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.074 -6.026 4.480 1.00 0.00 H new ATOM 324 N GLY A 22 4.866 -8.210 3.293 1.00 0.00 N ATOM 325 CA GLY A 22 5.007 -9.627 3.546 1.00 0.00 C ATOM 326 C GLY A 22 4.090 -10.460 2.671 1.00 0.00 C ATOM 327 O GLY A 22 3.851 -10.117 1.512 1.00 0.00 O ATOM 0 H GLY A 22 5.338 -7.876 2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.041 -9.924 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.789 -9.830 4.594 1.00 0.00 H new ATOM 331 N ILE A 23 3.582 -11.555 3.218 1.00 0.00 N ATOM 332 CA ILE A 23 2.698 -12.442 2.472 1.00 0.00 C ATOM 333 C ILE A 23 1.248 -11.946 2.478 1.00 0.00 C ATOM 334 O ILE A 23 0.644 -11.751 3.535 1.00 0.00 O ATOM 335 CB ILE A 23 2.770 -13.892 3.014 1.00 0.00 C ATOM 336 CG1 ILE A 23 1.777 -14.794 2.274 1.00 0.00 C ATOM 337 CG2 ILE A 23 2.521 -13.925 4.519 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.840 -16.249 2.691 1.00 0.00 C ATOM 0 H ILE A 23 3.766 -11.852 4.176 1.00 0.00 H new ATOM 0 HA ILE A 23 3.048 -12.438 1.440 1.00 0.00 H new ATOM 0 HB ILE A 23 3.775 -14.273 2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.767 -14.421 2.443 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.967 -14.725 1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.577 -14.954 4.875 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.276 -13.324 5.026 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.532 -13.520 4.733 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.108 -16.822 2.123 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.838 -16.641 2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.620 -16.332 3.755 1.00 0.00 H new ATOM 350 N ARG A 24 0.702 -11.755 1.276 1.00 0.00 N ATOM 351 CA ARG A 24 -0.677 -11.290 1.085 1.00 0.00 C ATOM 352 C ARG A 24 -0.892 -9.907 1.704 1.00 0.00 C ATOM 353 O ARG A 24 -1.967 -9.609 2.232 1.00 0.00 O ATOM 354 CB ARG A 24 -1.682 -12.296 1.666 1.00 0.00 C ATOM 355 CG ARG A 24 -1.582 -13.691 1.061 1.00 0.00 C ATOM 356 CD ARG A 24 -1.932 -13.698 -0.422 1.00 0.00 C ATOM 357 NE ARG A 24 -3.348 -13.403 -0.661 1.00 0.00 N ATOM 358 CZ ARG A 24 -3.918 -13.407 -1.870 1.00 0.00 C ATOM 359 NH1 ARG A 24 -3.193 -13.687 -2.950 1.00 0.00 N ATOM 360 NH2 ARG A 24 -5.213 -13.137 -1.998 1.00 0.00 N ATOM 0 H ARG A 24 1.204 -11.918 0.403 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.847 -11.210 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.529 -12.366 2.743 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.692 -11.916 1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.570 -14.073 1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.251 -14.366 1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.317 -12.963 -0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.690 -14.673 -0.846 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.934 -13.181 0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.200 -13.899 -2.856 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.631 -13.689 -3.871 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.774 -12.926 -1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.646 -13.141 -2.922 1.00 0.00 H new ATOM 374 N PHE A 25 0.130 -9.070 1.613 1.00 0.00 N ATOM 375 CA PHE A 25 0.081 -7.709 2.134 1.00 0.00 C ATOM 376 C PHE A 25 0.726 -6.761 1.130 1.00 0.00 C ATOM 377 O PHE A 25 1.862 -6.984 0.708 1.00 0.00 O ATOM 378 CB PHE A 25 0.836 -7.597 3.462 1.00 0.00 C ATOM 379 CG PHE A 25 0.063 -7.970 4.699 1.00 0.00 C ATOM 380 CD1 PHE A 25 -0.280 -9.284 4.961 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.291 -6.995 5.618 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.966 -9.619 6.112 1.00 0.00 C ATOM 383 CE2 PHE A 25 -0.973 -7.324 6.772 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.312 -8.638 7.019 1.00 0.00 C ATOM 0 H PHE A 25 1.019 -9.314 1.176 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.964 -7.447 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.721 -8.230 3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.185 -6.570 3.572 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.008 -10.057 4.257 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.030 -5.964 5.429 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.232 -10.648 6.302 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.241 -6.554 7.480 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.847 -8.899 7.920 1.00 0.00 H new ATOM 394 N LEU A 26 0.017 -5.710 0.750 1.00 0.00 N ATOM 395 CA LEU A 26 0.546 -4.745 -0.206 1.00 0.00 C ATOM 396 C LEU A 26 0.837 -3.405 0.460 1.00 0.00 C ATOM 397 O LEU A 26 0.041 -2.906 1.259 1.00 0.00 O ATOM 398 CB LEU A 26 -0.428 -4.535 -1.375 1.00 0.00 C ATOM 399 CG LEU A 26 -0.321 -5.532 -2.540 1.00 0.00 C ATOM 400 CD1 LEU A 26 1.068 -5.493 -3.154 1.00 0.00 C ATOM 401 CD2 LEU A 26 -0.669 -6.945 -2.094 1.00 0.00 C ATOM 0 H LEU A 26 -0.923 -5.502 1.086 1.00 0.00 H new ATOM 0 HA LEU A 26 1.480 -5.155 -0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.445 -4.574 -0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.277 -3.530 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.044 -5.234 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.122 -6.206 -3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.272 -4.490 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.808 -5.755 -2.397 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.584 -7.625 -2.941 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.017 -7.258 -1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.690 -6.965 -1.714 1.00 0.00 H new ATOM 413 N TYR A 27 1.968 -2.817 0.101 1.00 0.00 N ATOM 414 CA TYR A 27 2.367 -1.519 0.622 1.00 0.00 C ATOM 415 C TYR A 27 2.003 -0.463 -0.415 1.00 0.00 C ATOM 416 O TYR A 27 2.666 -0.338 -1.455 1.00 0.00 O ATOM 417 CB TYR A 27 3.872 -1.505 0.918 1.00 0.00 C ATOM 418 CG TYR A 27 4.379 -0.246 1.586 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.886 0.158 2.817 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.363 0.529 0.989 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.355 1.300 3.434 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.838 1.674 1.599 1.00 0.00 C ATOM 423 CZ TYR A 27 5.329 2.056 2.820 1.00 0.00 C ATOM 424 OH TYR A 27 5.790 3.201 3.426 1.00 0.00 O ATOM 0 H TYR A 27 2.633 -3.224 -0.557 1.00 0.00 H new ATOM 0 HA TYR A 27 1.849 -1.308 1.558 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.110 -2.357 1.554 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.413 -1.645 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.122 -0.431 3.302 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.764 0.232 0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.960 1.599 4.394 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.604 2.266 1.121 1.00 0.00 H new ATOM 0 HH TYR A 27 5.039 3.681 3.833 1.00 0.00 H new ATOM 434 N CYS A 28 0.919 0.254 -0.153 1.00 0.00 N ATOM 435 CA CYS A 28 0.426 1.256 -1.085 1.00 0.00 C ATOM 436 C CYS A 28 0.093 2.556 -0.368 1.00 0.00 C ATOM 437 O CYS A 28 -0.202 2.560 0.824 1.00 0.00 O ATOM 438 CB CYS A 28 -0.841 0.740 -1.771 1.00 0.00 C ATOM 439 SG CYS A 28 -0.917 -1.073 -1.944 1.00 0.00 S ATOM 0 H CYS A 28 0.365 0.160 0.698 1.00 0.00 H new ATOM 0 HA CYS A 28 1.209 1.446 -1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.709 1.076 -1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.913 1.191 -2.761 1.00 0.00 H new ATOM 444 N CYS A 29 0.119 3.652 -1.103 1.00 0.00 N ATOM 445 CA CYS A 29 -0.212 4.948 -0.539 1.00 0.00 C ATOM 446 C CYS A 29 -1.711 5.191 -0.644 1.00 0.00 C ATOM 447 O CYS A 29 -2.347 4.796 -1.629 1.00 0.00 O ATOM 448 CB CYS A 29 0.552 6.070 -1.243 1.00 0.00 C ATOM 449 SG CYS A 29 2.154 6.498 -0.489 1.00 0.00 S ATOM 0 H CYS A 29 0.366 3.671 -2.092 1.00 0.00 H new ATOM 0 HA CYS A 29 0.082 4.947 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.721 5.780 -2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.075 6.962 -1.260 1.00 0.00 H new ATOM 454 N PRO A 30 -2.292 5.835 0.380 1.00 0.00 N ATOM 455 CA PRO A 30 -3.726 6.137 0.431 1.00 0.00 C ATOM 456 C PRO A 30 -4.190 6.982 -0.748 1.00 0.00 C ATOM 457 O PRO A 30 -3.414 7.755 -1.317 1.00 0.00 O ATOM 458 CB PRO A 30 -3.890 6.927 1.738 1.00 0.00 C ATOM 459 CG PRO A 30 -2.515 7.371 2.106 1.00 0.00 C ATOM 460 CD PRO A 30 -1.591 6.316 1.579 1.00 0.00 C ATOM 0 HA PRO A 30 -4.324 5.226 0.387 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.555 7.780 1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.325 6.306 2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.288 8.343 1.669 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.414 7.475 3.186 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.609 6.723 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.435 5.517 2.304 1.00 0.00 H new