USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.0575 (180deg=-0.357) USER MOD Single : A 10 HIS : no HD1:sc= -0.994 K(o=-0.99,f=-2.2!) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0632 (180deg=-0.439) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.515 3.812 -2.804 1.00 0.00 N ATOM 49 CA CYS A 4 -5.522 2.798 -2.467 1.00 0.00 C ATOM 50 C CYS A 4 -5.249 1.891 -3.664 1.00 0.00 C ATOM 51 O CYS A 4 -6.157 1.575 -4.433 1.00 0.00 O ATOM 52 CB CYS A 4 -6.006 1.966 -1.278 1.00 0.00 C ATOM 53 SG CYS A 4 -6.706 2.954 0.085 1.00 0.00 S ATOM 0 HA CYS A 4 -4.593 3.301 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.760 1.260 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.171 1.379 -0.895 1.00 0.00 H new ATOM 58 N TYR A 5 -3.995 1.474 -3.818 1.00 0.00 N ATOM 59 CA TYR A 5 -3.608 0.608 -4.927 1.00 0.00 C ATOM 60 C TYR A 5 -2.840 -0.616 -4.434 1.00 0.00 C ATOM 61 O TYR A 5 -2.169 -0.568 -3.404 1.00 0.00 O ATOM 62 CB TYR A 5 -2.753 1.383 -5.931 1.00 0.00 C ATOM 63 CG TYR A 5 -3.458 2.578 -6.536 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.487 2.410 -7.453 1.00 0.00 C ATOM 65 CD2 TYR A 5 -3.091 3.873 -6.191 1.00 0.00 C ATOM 66 CE1 TYR A 5 -5.133 3.499 -8.009 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.731 4.966 -6.741 1.00 0.00 C ATOM 68 CZ TYR A 5 -4.751 4.774 -7.649 1.00 0.00 C ATOM 69 OH TYR A 5 -5.390 5.861 -8.201 1.00 0.00 O ATOM 0 H TYR A 5 -3.231 1.722 -3.190 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.521 0.266 -5.415 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.843 1.722 -5.435 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.448 0.709 -6.731 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.788 1.412 -7.737 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.292 4.027 -5.481 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.932 3.352 -8.721 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.434 5.966 -6.461 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.002 6.686 -7.841 1.00 0.00 H new ATOM 79 N CYS A 6 -2.946 -1.710 -5.185 1.00 0.00 N ATOM 80 CA CYS A 6 -2.261 -2.952 -4.839 1.00 0.00 C ATOM 81 C CYS A 6 -0.775 -2.860 -5.168 1.00 0.00 C ATOM 82 O CYS A 6 -0.399 -2.490 -6.281 1.00 0.00 O ATOM 83 CB CYS A 6 -2.890 -4.128 -5.592 1.00 0.00 C ATOM 84 SG CYS A 6 -1.951 -5.686 -5.464 1.00 0.00 S ATOM 0 H CYS A 6 -3.501 -1.761 -6.039 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.369 -3.115 -3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.898 -4.292 -5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.987 -3.861 -6.644 1.00 0.00 H new ATOM 89 N ARG A 7 0.068 -3.205 -4.198 1.00 0.00 N ATOM 90 CA ARG A 7 1.514 -3.153 -4.390 1.00 0.00 C ATOM 91 C ARG A 7 2.181 -4.448 -3.936 1.00 0.00 C ATOM 92 O ARG A 7 1.511 -5.391 -3.515 1.00 0.00 O ATOM 93 CB ARG A 7 2.108 -1.966 -3.628 1.00 0.00 C ATOM 94 CG ARG A 7 1.635 -0.615 -4.136 1.00 0.00 C ATOM 95 CD ARG A 7 2.159 -0.329 -5.533 1.00 0.00 C ATOM 96 NE ARG A 7 1.696 0.961 -6.036 1.00 0.00 N ATOM 97 CZ ARG A 7 1.250 1.151 -7.273 1.00 0.00 C ATOM 98 NH1 ARG A 7 1.188 0.136 -8.123 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.860 2.359 -7.660 1.00 0.00 N ATOM 0 H ARG A 7 -0.224 -3.523 -3.274 1.00 0.00 H new ATOM 0 HA ARG A 7 1.704 -3.028 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.851 -2.058 -2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.195 -2.009 -3.696 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.545 -0.589 -4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.968 0.168 -3.454 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.249 -0.344 -5.522 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.836 -1.120 -6.210 1.00 0.00 H new ATOM 0 HE ARG A 7 1.716 1.760 -5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.483 -0.795 -7.828 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.845 0.286 -9.072 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.903 3.142 -7.008 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.518 2.504 -8.610 1.00 0.00 H new ATOM 113 N LYS A 8 3.507 -4.481 -4.024 1.00 0.00 N ATOM 114 CA LYS A 8 4.280 -5.653 -3.626 1.00 0.00 C ATOM 115 C LYS A 8 4.747 -5.529 -2.182 1.00 0.00 C ATOM 116 O LYS A 8 4.246 -4.697 -1.424 1.00 0.00 O ATOM 117 CB LYS A 8 5.483 -5.829 -4.556 1.00 0.00 C ATOM 118 CG LYS A 8 5.718 -7.268 -4.992 1.00 0.00 C ATOM 119 CD LYS A 8 6.901 -7.374 -5.941 1.00 0.00 C ATOM 120 CE LYS A 8 7.225 -8.824 -6.269 1.00 0.00 C ATOM 121 NZ LYS A 8 7.641 -9.586 -5.059 1.00 0.00 N ATOM 0 H LYS A 8 4.071 -3.705 -4.369 1.00 0.00 H new ATOM 0 HA LYS A 8 3.638 -6.531 -3.704 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.339 -5.210 -5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.377 -5.462 -4.052 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.896 -7.891 -4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.823 -7.653 -5.480 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.680 -6.832 -6.861 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.773 -6.898 -5.492 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.352 -9.299 -6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.022 -8.859 -7.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.121 -10.462 -5.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.291 -9.006 -4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.802 -9.823 -4.492 1.00 0.00 H new ATOM 135 N GLY A 9 5.699 -6.378 -1.814 1.00 0.00 N ATOM 136 CA GLY A 9 6.246 -6.378 -0.467 1.00 0.00 C ATOM 137 C GLY A 9 6.456 -4.986 0.101 1.00 0.00 C ATOM 138 O GLY A 9 6.285 -4.770 1.301 1.00 0.00 O ATOM 0 H GLY A 9 6.108 -7.077 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.575 -6.932 0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.198 -6.908 -0.470 1.00 0.00 H new ATOM 142 N HIS A 10 6.825 -4.037 -0.755 1.00 0.00 N ATOM 143 CA HIS A 10 7.055 -2.665 -0.316 1.00 0.00 C ATOM 144 C HIS A 10 6.538 -1.658 -1.338 1.00 0.00 C ATOM 145 O HIS A 10 6.851 -1.745 -2.526 1.00 0.00 O ATOM 146 CB HIS A 10 8.544 -2.432 -0.063 1.00 0.00 C ATOM 147 CG HIS A 10 9.407 -2.845 -1.208 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.420 -4.128 -1.703 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.275 -2.139 -1.968 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.256 -4.196 -2.719 1.00 0.00 C ATOM 151 NE2 HIS A 10 10.790 -3.003 -2.902 1.00 0.00 N ATOM 0 H HIS A 10 6.971 -4.192 -1.753 1.00 0.00 H new ATOM 0 HA HIS A 10 6.504 -2.518 0.613 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.709 -1.375 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 10 8.845 -2.983 0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.517 -1.092 -1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.468 -5.079 -3.303 1.00 0.00 H new ATOM 0 HE2 HIS A 10 11.473 -2.762 -3.620 1.00 0.00 H new ATOM 160 N CYS A 11 5.742 -0.701 -0.867 1.00 0.00 N ATOM 161 CA CYS A 11 5.189 0.331 -1.735 1.00 0.00 C ATOM 162 C CYS A 11 6.170 1.493 -1.865 1.00 0.00 C ATOM 163 O CYS A 11 7.179 1.545 -1.162 1.00 0.00 O ATOM 164 CB CYS A 11 3.848 0.832 -1.187 1.00 0.00 C ATOM 165 SG CYS A 11 3.024 2.079 -2.232 1.00 0.00 S ATOM 0 H CYS A 11 5.466 -0.620 0.112 1.00 0.00 H new ATOM 0 HA CYS A 11 5.022 -0.101 -2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.179 -0.020 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.010 1.256 -0.196 1.00 0.00 H new ATOM 170 N LYS A 12 5.870 2.419 -2.765 1.00 0.00 N ATOM 171 CA LYS A 12 6.726 3.579 -2.983 1.00 0.00 C ATOM 172 C LYS A 12 6.550 4.599 -1.867 1.00 0.00 C ATOM 173 O LYS A 12 7.452 5.391 -1.591 1.00 0.00 O ATOM 174 CB LYS A 12 6.421 4.219 -4.340 1.00 0.00 C ATOM 175 CG LYS A 12 4.966 4.621 -4.513 1.00 0.00 C ATOM 176 CD LYS A 12 4.719 5.252 -5.875 1.00 0.00 C ATOM 177 CE LYS A 12 4.825 4.229 -6.995 1.00 0.00 C ATOM 178 NZ LYS A 12 3.800 3.156 -6.866 1.00 0.00 N ATOM 0 H LYS A 12 5.040 2.390 -3.357 1.00 0.00 H new ATOM 0 HA LYS A 12 7.763 3.243 -2.979 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.050 5.101 -4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.692 3.519 -5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.329 3.744 -4.396 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.686 5.325 -3.729 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.729 5.708 -5.891 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.441 6.051 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.708 4.730 -7.956 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.820 3.784 -6.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.721 2.641 -7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.081 2.496 -6.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.881 3.581 -6.628 1.00 0.00 H new ATOM 192 N ARG A 13 5.388 4.568 -1.225 1.00 0.00 N ATOM 193 CA ARG A 13 5.095 5.489 -0.134 1.00 0.00 C ATOM 194 C ARG A 13 3.743 5.172 0.501 1.00 0.00 C ATOM 195 O ARG A 13 2.739 5.025 -0.195 1.00 0.00 O ATOM 196 CB ARG A 13 5.115 6.932 -0.642 1.00 0.00 C ATOM 197 CG ARG A 13 4.123 7.203 -1.762 1.00 0.00 C ATOM 198 CD ARG A 13 4.121 8.668 -2.162 1.00 0.00 C ATOM 199 NE ARG A 13 3.698 9.536 -1.066 1.00 0.00 N ATOM 200 CZ ARG A 13 4.034 10.818 -0.970 1.00 0.00 C ATOM 201 NH1 ARG A 13 4.805 11.377 -1.894 1.00 0.00 N ATOM 202 NH2 ARG A 13 3.601 11.543 0.053 1.00 0.00 N ATOM 0 H ARG A 13 4.634 3.916 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 13 5.865 5.370 0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.901 7.603 0.190 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.119 7.170 -0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.373 6.589 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.123 6.911 -1.442 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.121 8.956 -2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.456 8.810 -3.014 1.00 0.00 H new ATOM 0 HE ARG A 13 3.112 9.136 -0.333 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.142 10.822 -2.681 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.061 12.361 -1.817 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.010 11.116 0.766 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.859 12.527 0.126 1.00 0.00 H new ATOM 216 N GLY A 14 3.730 5.064 1.826 1.00 0.00 N ATOM 217 CA GLY A 14 2.499 4.764 2.535 1.00 0.00 C ATOM 218 C GLY A 14 2.118 3.299 2.446 1.00 0.00 C ATOM 219 O GLY A 14 1.148 2.943 1.776 1.00 0.00 O ATOM 0 H GLY A 14 4.550 5.179 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.610 5.044 3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.691 5.371 2.126 1.00 0.00 H new ATOM 223 N GLU A 15 2.880 2.447 3.126 1.00 0.00 N ATOM 224 CA GLU A 15 2.618 1.013 3.120 1.00 0.00 C ATOM 225 C GLU A 15 1.682 0.636 4.265 1.00 0.00 C ATOM 226 O GLU A 15 1.928 0.985 5.420 1.00 0.00 O ATOM 227 CB GLU A 15 3.927 0.226 3.238 1.00 0.00 C ATOM 228 CG GLU A 15 4.992 0.650 2.240 1.00 0.00 C ATOM 229 CD GLU A 15 5.710 1.921 2.653 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.559 1.852 3.566 1.00 0.00 O ATOM 231 OE2 GLU A 15 5.421 2.984 2.065 1.00 0.00 O ATOM 0 H GLU A 15 3.684 2.726 3.688 1.00 0.00 H new ATOM 0 HA GLU A 15 2.139 0.759 2.174 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.321 0.344 4.247 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.716 -0.834 3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.720 -0.154 2.129 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.530 0.799 1.264 1.00 0.00 H new ATOM 238 N ARG A 16 0.609 -0.080 3.939 1.00 0.00 N ATOM 239 CA ARG A 16 -0.364 -0.496 4.945 1.00 0.00 C ATOM 240 C ARG A 16 -0.765 -1.956 4.752 1.00 0.00 C ATOM 241 O ARG A 16 -0.555 -2.534 3.684 1.00 0.00 O ATOM 242 CB ARG A 16 -1.599 0.404 4.885 1.00 0.00 C ATOM 243 CG ARG A 16 -1.290 1.868 5.153 1.00 0.00 C ATOM 244 CD ARG A 16 -2.511 2.746 4.931 1.00 0.00 C ATOM 245 NE ARG A 16 -2.236 4.152 5.221 1.00 0.00 N ATOM 246 CZ ARG A 16 -3.152 5.113 5.149 1.00 0.00 C ATOM 247 NH1 ARG A 16 -4.400 4.822 4.803 1.00 0.00 N ATOM 248 NH2 ARG A 16 -2.821 6.367 5.424 1.00 0.00 N ATOM 0 H ARG A 16 0.392 -0.383 2.990 1.00 0.00 H new ATOM 0 HA ARG A 16 0.100 -0.401 5.927 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.060 0.311 3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.330 0.055 5.614 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.938 1.985 6.178 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.482 2.196 4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.845 2.648 3.898 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.327 2.398 5.564 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.288 4.410 5.494 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.659 3.858 4.591 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.100 5.562 4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.863 6.595 5.691 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.524 7.104 5.369 1.00 0.00 H new ATOM 262 N VAL A 17 -1.344 -2.547 5.795 1.00 0.00 N ATOM 263 CA VAL A 17 -1.768 -3.942 5.742 1.00 0.00 C ATOM 264 C VAL A 17 -3.191 -4.112 6.273 1.00 0.00 C ATOM 265 O VAL A 17 -3.448 -4.957 7.132 1.00 0.00 O ATOM 266 CB VAL A 17 -0.817 -4.851 6.548 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.006 -6.308 6.154 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.630 -4.424 6.355 1.00 0.00 C ATOM 0 H VAL A 17 -1.529 -2.082 6.684 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.740 -4.238 4.693 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.062 -4.749 7.605 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.326 -6.933 6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.035 -6.608 6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.793 -6.428 5.092 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.283 -5.079 6.932 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.891 -4.491 5.299 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.754 -3.396 6.695 1.00 0.00 H new ATOM 278 N ARG A 18 -4.113 -3.303 5.762 1.00 0.00 N ATOM 279 CA ARG A 18 -5.509 -3.380 6.180 1.00 0.00 C ATOM 280 C ARG A 18 -6.265 -4.386 5.317 1.00 0.00 C ATOM 281 O ARG A 18 -7.234 -5.001 5.761 1.00 0.00 O ATOM 282 CB ARG A 18 -6.172 -2.001 6.090 1.00 0.00 C ATOM 283 CG ARG A 18 -7.664 -2.016 6.395 1.00 0.00 C ATOM 284 CD ARG A 18 -7.947 -2.509 7.806 1.00 0.00 C ATOM 285 NE ARG A 18 -9.380 -2.636 8.066 1.00 0.00 N ATOM 286 CZ ARG A 18 -9.886 -3.121 9.196 1.00 0.00 C ATOM 287 NH1 ARG A 18 -9.079 -3.517 10.172 1.00 0.00 N ATOM 288 NH2 ARG A 18 -11.200 -3.208 9.353 1.00 0.00 N ATOM 0 H ARG A 18 -3.920 -2.589 5.060 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.542 -3.714 7.217 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.675 -1.323 6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.019 -1.599 5.088 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.070 -1.012 6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.175 -2.657 5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.465 -3.475 7.956 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.508 -1.818 8.526 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.029 -2.335 7.339 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.068 -3.450 10.057 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.470 -3.889 11.038 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.824 -2.903 8.606 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.586 -3.580 10.220 1.00 0.00 H new ATOM 302 N GLY A 19 -5.805 -4.544 4.080 1.00 0.00 N ATOM 303 CA GLY A 19 -6.429 -5.476 3.161 1.00 0.00 C ATOM 304 C GLY A 19 -5.426 -6.065 2.190 1.00 0.00 C ATOM 305 O GLY A 19 -5.274 -5.573 1.073 1.00 0.00 O ATOM 0 H GLY A 19 -5.006 -4.039 3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.904 -6.279 3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.217 -4.967 2.606 1.00 0.00 H new ATOM 309 N THR A 20 -4.739 -7.122 2.621 1.00 0.00 N ATOM 310 CA THR A 20 -3.733 -7.778 1.792 1.00 0.00 C ATOM 311 C THR A 20 -4.240 -8.006 0.371 1.00 0.00 C ATOM 312 O THR A 20 -5.375 -8.431 0.165 1.00 0.00 O ATOM 313 CB THR A 20 -3.306 -9.130 2.395 1.00 0.00 C ATOM 314 OG1 THR A 20 -4.437 -10.006 2.488 1.00 0.00 O ATOM 315 CG2 THR A 20 -2.692 -8.939 3.775 1.00 0.00 C ATOM 0 H THR A 20 -4.862 -7.542 3.542 1.00 0.00 H new ATOM 0 HA THR A 20 -2.872 -7.110 1.759 1.00 0.00 H new ATOM 0 HB THR A 20 -2.557 -9.573 1.739 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.156 -10.863 2.871 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.399 -9.908 4.180 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.814 -8.297 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.423 -8.475 4.437 1.00 0.00 H new ATOM 323 N CYS A 21 -3.382 -7.718 -0.603 1.00 0.00 N ATOM 324 CA CYS A 21 -3.731 -7.877 -2.010 1.00 0.00 C ATOM 325 C CYS A 21 -3.515 -9.315 -2.476 1.00 0.00 C ATOM 326 O CYS A 21 -4.119 -9.756 -3.453 1.00 0.00 O ATOM 327 CB CYS A 21 -2.905 -6.917 -2.867 1.00 0.00 C ATOM 328 SG CYS A 21 -3.276 -6.989 -4.648 1.00 0.00 S ATOM 0 H CYS A 21 -2.436 -7.372 -0.442 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.789 -7.642 -2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.072 -5.899 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.847 -7.136 -2.719 1.00 0.00 H new ATOM 333 N GLY A 22 -2.649 -10.041 -1.773 1.00 0.00 N ATOM 334 CA GLY A 22 -2.373 -11.421 -2.137 1.00 0.00 C ATOM 335 C GLY A 22 -1.451 -12.115 -1.151 1.00 0.00 C ATOM 336 O GLY A 22 -1.665 -12.048 0.060 1.00 0.00 O ATOM 0 H GLY A 22 -2.135 -9.700 -0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.312 -11.971 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.923 -11.447 -3.129 1.00 0.00 H new ATOM 340 N ILE A 23 -0.424 -12.782 -1.672 1.00 0.00 N ATOM 341 CA ILE A 23 0.535 -13.495 -0.831 1.00 0.00 C ATOM 342 C ILE A 23 1.593 -12.541 -0.286 1.00 0.00 C ATOM 343 O ILE A 23 1.566 -12.176 0.889 1.00 0.00 O ATOM 344 CB ILE A 23 1.230 -14.641 -1.602 1.00 0.00 C ATOM 345 CG1 ILE A 23 0.224 -15.731 -1.984 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.361 -15.236 -0.772 1.00 0.00 C ATOM 347 CD1 ILE A 23 -0.686 -15.354 -3.134 1.00 0.00 C ATOM 0 H ILE A 23 -0.234 -12.844 -2.672 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.028 -13.925 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 23 1.650 -14.225 -2.518 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.769 -16.638 -2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.387 -15.968 -1.113 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.838 -16.041 -1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.096 -14.462 -0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.959 -15.631 0.161 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.368 -16.178 -3.343 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.260 -14.466 -2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.086 -15.146 -4.020 1.00 0.00 H new ATOM 359 N ARG A 24 2.524 -12.142 -1.147 1.00 0.00 N ATOM 360 CA ARG A 24 3.588 -11.228 -0.750 1.00 0.00 C ATOM 361 C ARG A 24 3.220 -9.792 -1.101 1.00 0.00 C ATOM 362 O ARG A 24 4.054 -8.888 -1.026 1.00 0.00 O ATOM 363 CB ARG A 24 4.907 -11.618 -1.424 1.00 0.00 C ATOM 364 CG ARG A 24 4.866 -11.553 -2.941 1.00 0.00 C ATOM 365 CD ARG A 24 6.043 -12.291 -3.555 1.00 0.00 C ATOM 366 NE ARG A 24 6.084 -13.691 -3.137 1.00 0.00 N ATOM 367 CZ ARG A 24 7.210 -14.373 -2.942 1.00 0.00 C ATOM 368 NH1 ARG A 24 8.384 -13.790 -3.137 1.00 0.00 N ATOM 369 NH2 ARG A 24 7.158 -15.639 -2.552 1.00 0.00 N ATOM 0 H ARG A 24 2.563 -12.437 -2.123 1.00 0.00 H new ATOM 0 HA ARG A 24 3.714 -11.298 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.697 -10.959 -1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.173 -12.631 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.933 -11.987 -3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.878 -10.512 -3.263 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.978 -12.238 -4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.971 -11.798 -3.267 1.00 0.00 H new ATOM 0 HE ARG A 24 5.198 -14.173 -2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.426 -12.816 -3.437 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.245 -14.315 -2.987 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.255 -16.090 -2.402 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.021 -16.162 -2.402 1.00 0.00 H new ATOM 383 N PHE A 25 1.963 -9.591 -1.482 1.00 0.00 N ATOM 384 CA PHE A 25 1.473 -8.268 -1.842 1.00 0.00 C ATOM 385 C PHE A 25 0.748 -7.623 -0.668 1.00 0.00 C ATOM 386 O PHE A 25 0.125 -8.309 0.143 1.00 0.00 O ATOM 387 CB PHE A 25 0.532 -8.358 -3.044 1.00 0.00 C ATOM 388 CG PHE A 25 1.155 -9.004 -4.249 1.00 0.00 C ATOM 389 CD1 PHE A 25 1.862 -8.248 -5.168 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.030 -10.368 -4.462 1.00 0.00 C ATOM 391 CE1 PHE A 25 2.435 -8.839 -6.279 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.600 -10.965 -5.570 1.00 0.00 C ATOM 393 CZ PHE A 25 2.304 -10.200 -6.479 1.00 0.00 C ATOM 0 H PHE A 25 1.264 -10.331 -1.549 1.00 0.00 H new ATOM 0 HA PHE A 25 2.331 -7.650 -2.106 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.356 -8.922 -2.758 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.200 -7.355 -3.311 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.967 -7.184 -5.015 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.481 -10.971 -3.754 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.984 -8.238 -6.989 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.495 -12.029 -5.725 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.752 -10.665 -7.345 1.00 0.00 H new ATOM 403 N LEU A 26 0.836 -6.301 -0.581 1.00 0.00 N ATOM 404 CA LEU A 26 0.187 -5.559 0.494 1.00 0.00 C ATOM 405 C LEU A 26 -0.715 -4.478 -0.074 1.00 0.00 C ATOM 406 O LEU A 26 -0.909 -4.392 -1.288 1.00 0.00 O ATOM 407 CB LEU A 26 1.225 -4.931 1.430 1.00 0.00 C ATOM 408 CG LEU A 26 2.173 -5.914 2.116 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.281 -6.343 1.169 1.00 0.00 C ATOM 410 CD2 LEU A 26 2.757 -5.298 3.377 1.00 0.00 C ATOM 0 H LEU A 26 1.351 -5.720 -1.243 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.418 -6.261 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.820 -4.218 0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.700 -4.364 2.198 1.00 0.00 H new ATOM 0 HG LEU A 26 1.603 -6.800 2.396 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.944 -7.043 1.678 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.845 -6.827 0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.850 -5.468 0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.430 -6.012 3.853 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.310 -4.395 3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.951 -5.045 4.065 1.00 0.00 H new ATOM 422 N TYR A 27 -1.264 -3.651 0.807 1.00 0.00 N ATOM 423 CA TYR A 27 -2.151 -2.582 0.382 1.00 0.00 C ATOM 424 C TYR A 27 -1.535 -1.217 0.647 1.00 0.00 C ATOM 425 O TYR A 27 -1.232 -0.866 1.788 1.00 0.00 O ATOM 426 CB TYR A 27 -3.503 -2.705 1.082 1.00 0.00 C ATOM 427 CG TYR A 27 -4.668 -2.544 0.136 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.830 -3.410 -0.935 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.597 -1.526 0.307 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.888 -3.269 -1.812 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.657 -1.378 -0.566 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.798 -2.252 -1.624 1.00 0.00 C ATOM 433 OH TYR A 27 -7.854 -2.106 -2.495 1.00 0.00 O ATOM 0 H TYR A 27 -1.110 -3.701 1.814 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.303 -2.676 -0.693 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.568 -3.678 1.569 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.571 -1.951 1.866 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.118 -4.208 -1.086 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.489 -0.840 1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.001 -3.952 -2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.372 -0.582 -0.421 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.402 -1.342 -2.220 1.00 0.00 H new ATOM 443 N CYS A 28 -1.359 -0.452 -0.421 1.00 0.00 N ATOM 444 CA CYS A 28 -0.772 0.878 -0.328 1.00 0.00 C ATOM 445 C CYS A 28 -1.847 1.946 -0.481 1.00 0.00 C ATOM 446 O CYS A 28 -2.823 1.753 -1.207 1.00 0.00 O ATOM 447 CB CYS A 28 0.300 1.050 -1.405 1.00 0.00 C ATOM 448 SG CYS A 28 1.331 2.536 -1.208 1.00 0.00 S ATOM 0 H CYS A 28 -1.616 -0.732 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.311 0.990 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.945 0.172 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.185 1.086 -2.381 1.00 0.00 H new ATOM 453 N CYS A 29 -1.671 3.070 0.206 1.00 0.00 N ATOM 454 CA CYS A 29 -2.641 4.157 0.139 1.00 0.00 C ATOM 455 C CYS A 29 -2.060 5.450 0.714 1.00 0.00 C ATOM 456 O CYS A 29 -1.715 5.507 1.894 1.00 0.00 O ATOM 457 CB CYS A 29 -3.907 3.769 0.905 1.00 0.00 C ATOM 458 SG CYS A 29 -5.432 4.525 0.259 1.00 0.00 S ATOM 0 H CYS A 29 -0.871 3.252 0.812 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.888 4.331 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.014 2.685 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.788 4.055 1.950 1.00 0.00 H new