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+ -161:sc= -0.071 (180deg=-0.405) USER MOD Single : A 10 HIS : no HD1:sc= -0.753 K(o=-0.75,f=-3.2!) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0523 (180deg=-0.264) USER MOD Single : A 20 THR OG1 : rot 33:sc= 0.536 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -5.429 4.489 -3.374 1.00 0.00 N ATOM 49 CA CYS A 4 -4.641 3.339 -2.949 1.00 0.00 C ATOM 50 C CYS A 4 -4.224 2.489 -4.149 1.00 0.00 C ATOM 51 O CYS A 4 -4.871 2.520 -5.196 1.00 0.00 O ATOM 52 CB CYS A 4 -5.447 2.491 -1.965 1.00 0.00 C ATOM 53 SG CYS A 4 -6.431 3.461 -0.776 1.00 0.00 S ATOM 0 HA CYS A 4 -3.739 3.704 -2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.116 1.839 -2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.763 1.846 -1.413 1.00 0.00 H new ATOM 58 N TYR A 5 -3.143 1.729 -3.988 1.00 0.00 N ATOM 59 CA TYR A 5 -2.637 0.871 -5.057 1.00 0.00 C ATOM 60 C TYR A 5 -2.031 -0.410 -4.489 1.00 0.00 C ATOM 61 O TYR A 5 -1.497 -0.417 -3.381 1.00 0.00 O ATOM 62 CB TYR A 5 -1.579 1.610 -5.882 1.00 0.00 C ATOM 63 CG TYR A 5 -2.083 2.876 -6.541 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.823 2.822 -7.716 1.00 0.00 C ATOM 65 CD2 TYR A 5 -1.817 4.123 -5.990 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.283 3.976 -8.322 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.274 5.281 -6.591 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.006 5.202 -7.757 1.00 0.00 C ATOM 69 OH TYR A 5 -3.461 6.353 -8.358 1.00 0.00 O ATOM 0 H TYR A 5 -2.600 1.690 -3.126 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.479 0.609 -5.698 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.738 1.860 -5.235 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.200 0.938 -6.652 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.042 1.863 -8.163 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.244 4.189 -5.077 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.857 3.917 -9.235 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.059 6.243 -6.150 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.180 7.130 -7.831 1.00 0.00 H new ATOM 79 N CYS A 6 -2.116 -1.492 -5.259 1.00 0.00 N ATOM 80 CA CYS A 6 -1.564 -2.776 -4.838 1.00 0.00 C ATOM 81 C CYS A 6 -0.064 -2.830 -5.108 1.00 0.00 C ATOM 82 O CYS A 6 0.385 -2.559 -6.221 1.00 0.00 O ATOM 83 CB CYS A 6 -2.264 -3.923 -5.569 1.00 0.00 C ATOM 84 SG CYS A 6 -4.036 -4.093 -5.177 1.00 0.00 S ATOM 0 H CYS A 6 -2.561 -1.505 -6.177 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.732 -2.883 -3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.154 -3.774 -6.643 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.758 -4.857 -5.323 1.00 0.00 H new ATOM 89 N ARG A 7 0.704 -3.183 -4.083 1.00 0.00 N ATOM 90 CA ARG A 7 2.154 -3.271 -4.209 1.00 0.00 C ATOM 91 C ARG A 7 2.652 -4.667 -3.851 1.00 0.00 C ATOM 92 O ARG A 7 1.915 -5.474 -3.284 1.00 0.00 O ATOM 93 CB ARG A 7 2.824 -2.229 -3.310 1.00 0.00 C ATOM 94 CG ARG A 7 2.622 -0.797 -3.778 1.00 0.00 C ATOM 95 CD ARG A 7 3.341 -0.536 -5.090 1.00 0.00 C ATOM 96 NE ARG A 7 3.028 0.780 -5.637 1.00 0.00 N ATOM 97 CZ ARG A 7 2.913 1.023 -6.937 1.00 0.00 C ATOM 98 NH1 ARG A 7 3.070 0.038 -7.812 1.00 0.00 N ATOM 99 NH2 ARG A 7 2.638 2.248 -7.364 1.00 0.00 N ATOM 0 H ARG A 7 0.347 -3.413 -3.156 1.00 0.00 H new ATOM 0 HA ARG A 7 2.417 -3.072 -5.248 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.432 -2.330 -2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.893 -2.438 -3.260 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.557 -0.599 -3.899 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.989 -0.109 -3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.417 -0.617 -4.935 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.064 -1.303 -5.813 1.00 0.00 H new ATOM 0 HE ARG A 7 2.890 1.554 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.279 -0.906 -7.486 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.982 0.224 -8.811 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.514 3.006 -6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.550 2.432 -8.363 1.00 0.00 H new ATOM 113 N LYS A 8 3.908 -4.943 -4.190 1.00 0.00 N ATOM 114 CA LYS A 8 4.514 -6.240 -3.906 1.00 0.00 C ATOM 115 C LYS A 8 5.755 -6.077 -3.035 1.00 0.00 C ATOM 116 O LYS A 8 6.726 -5.437 -3.435 1.00 0.00 O ATOM 117 CB LYS A 8 4.880 -6.953 -5.211 1.00 0.00 C ATOM 118 CG LYS A 8 5.612 -8.271 -5.004 1.00 0.00 C ATOM 119 CD LYS A 8 5.996 -8.907 -6.331 1.00 0.00 C ATOM 120 CE LYS A 8 6.925 -10.094 -6.134 1.00 0.00 C ATOM 121 NZ LYS A 8 8.219 -9.691 -5.516 1.00 0.00 N ATOM 0 H LYS A 8 4.527 -4.284 -4.663 1.00 0.00 H new ATOM 0 HA LYS A 8 3.787 -6.844 -3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.970 -7.139 -5.781 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.503 -6.292 -5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.508 -8.101 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.979 -8.956 -4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.096 -9.231 -6.854 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.482 -8.165 -6.964 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.437 -10.836 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.115 -10.570 -7.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.931 -10.430 -5.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.541 -8.796 -5.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.090 -9.566 -4.492 1.00 0.00 H new ATOM 135 N GLY A 9 5.714 -6.663 -1.842 1.00 0.00 N ATOM 136 CA GLY A 9 6.839 -6.571 -0.930 1.00 0.00 C ATOM 137 C GLY A 9 6.825 -5.287 -0.124 1.00 0.00 C ATOM 138 O GLY A 9 6.705 -5.318 1.101 1.00 0.00 O ATOM 0 H GLY A 9 4.921 -7.200 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.824 -7.423 -0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.768 -6.631 -1.496 1.00 0.00 H new ATOM 142 N HIS A 10 6.948 -4.155 -0.812 1.00 0.00 N ATOM 143 CA HIS A 10 6.949 -2.855 -0.153 1.00 0.00 C ATOM 144 C HIS A 10 6.485 -1.756 -1.105 1.00 0.00 C ATOM 145 O HIS A 10 6.264 -2.001 -2.290 1.00 0.00 O ATOM 146 CB HIS A 10 8.348 -2.533 0.375 1.00 0.00 C ATOM 147 CG HIS A 10 9.413 -2.618 -0.672 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.138 -2.646 -2.023 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.762 -2.688 -0.563 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.268 -2.731 -2.699 1.00 0.00 C ATOM 151 NE2 HIS A 10 11.269 -2.758 -1.837 1.00 0.00 N ATOM 0 H HIS A 10 7.048 -4.113 -1.826 1.00 0.00 H new ATOM 0 HA HIS A 10 6.251 -2.899 0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.346 -1.529 0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 10 8.590 -3.221 1.185 1.00 0.00 H new ATOM 0 HD2 HIS A 10 11.332 -2.689 0.354 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.359 -2.772 -3.774 1.00 0.00 H new ATOM 0 HE2 HIS A 10 12.258 -2.821 -2.079 1.00 0.00 H new ATOM 160 N CYS A 11 6.336 -0.546 -0.573 1.00 0.00 N ATOM 161 CA CYS A 11 5.897 0.594 -1.370 1.00 0.00 C ATOM 162 C CYS A 11 6.841 1.779 -1.179 1.00 0.00 C ATOM 163 O CYS A 11 7.651 1.794 -0.253 1.00 0.00 O ATOM 164 CB CYS A 11 4.470 0.992 -0.986 1.00 0.00 C ATOM 165 SG CYS A 11 3.741 2.288 -2.038 1.00 0.00 S ATOM 0 H CYS A 11 6.513 -0.330 0.408 1.00 0.00 H new ATOM 0 HA CYS A 11 5.912 0.304 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.835 0.107 -1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.468 1.337 0.048 1.00 0.00 H new ATOM 170 N LYS A 12 6.728 2.768 -2.059 1.00 0.00 N ATOM 171 CA LYS A 12 7.575 3.955 -1.987 1.00 0.00 C ATOM 172 C LYS A 12 7.122 4.878 -0.865 1.00 0.00 C ATOM 173 O LYS A 12 7.935 5.561 -0.244 1.00 0.00 O ATOM 174 CB LYS A 12 7.563 4.706 -3.322 1.00 0.00 C ATOM 175 CG LYS A 12 6.177 5.155 -3.758 1.00 0.00 C ATOM 176 CD LYS A 12 6.237 6.044 -4.991 1.00 0.00 C ATOM 177 CE LYS A 12 6.670 5.268 -6.225 1.00 0.00 C ATOM 178 NZ LYS A 12 5.693 4.203 -6.583 1.00 0.00 N ATOM 0 H LYS A 12 6.060 2.772 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 12 8.593 3.629 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.210 5.579 -3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.987 4.064 -4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.561 4.281 -3.969 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.696 5.695 -2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.258 6.489 -5.166 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.933 6.864 -4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.783 5.954 -7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.647 4.819 -6.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.870 3.883 -7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.799 3.401 -5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.727 4.581 -6.513 1.00 0.00 H new ATOM 192 N ARG A 13 5.819 4.886 -0.607 1.00 0.00 N ATOM 193 CA ARG A 13 5.258 5.725 0.442 1.00 0.00 C ATOM 194 C ARG A 13 3.780 5.412 0.656 1.00 0.00 C ATOM 195 O ARG A 13 2.975 5.489 -0.274 1.00 0.00 O ATOM 196 CB ARG A 13 5.447 7.203 0.090 1.00 0.00 C ATOM 197 CG ARG A 13 4.716 7.632 -1.172 1.00 0.00 C ATOM 198 CD ARG A 13 5.131 9.027 -1.610 1.00 0.00 C ATOM 199 NE ARG A 13 4.918 10.016 -0.558 1.00 0.00 N ATOM 200 CZ ARG A 13 5.499 11.212 -0.541 1.00 0.00 C ATOM 201 NH1 ARG A 13 6.321 11.570 -1.519 1.00 0.00 N ATOM 202 NH2 ARG A 13 5.256 12.053 0.456 1.00 0.00 N ATOM 0 H ARG A 13 5.134 4.322 -1.109 1.00 0.00 H new ATOM 0 HA ARG A 13 5.786 5.514 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.100 7.813 0.924 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.511 7.405 -0.032 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.923 6.922 -1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.641 7.610 -0.996 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.184 9.020 -1.893 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.564 9.312 -2.496 1.00 0.00 H new ATOM 0 HE ARG A 13 4.288 9.776 0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.509 10.927 -2.288 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.764 12.488 -1.502 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.624 11.782 1.209 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.702 12.970 0.469 1.00 0.00 H new ATOM 216 N GLY A 14 3.430 5.048 1.886 1.00 0.00 N ATOM 217 CA GLY A 14 2.050 4.727 2.200 1.00 0.00 C ATOM 218 C GLY A 14 1.836 3.244 2.435 1.00 0.00 C ATOM 219 O GLY A 14 0.727 2.736 2.265 1.00 0.00 O ATOM 0 H GLY A 14 4.077 4.970 2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.745 5.280 3.089 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.409 5.058 1.383 1.00 0.00 H new ATOM 223 N GLU A 15 2.901 2.548 2.824 1.00 0.00 N ATOM 224 CA GLU A 15 2.828 1.114 3.086 1.00 0.00 C ATOM 225 C GLU A 15 1.808 0.811 4.179 1.00 0.00 C ATOM 226 O GLU A 15 1.980 1.212 5.330 1.00 0.00 O ATOM 227 CB GLU A 15 4.204 0.581 3.495 1.00 0.00 C ATOM 228 CG GLU A 15 5.217 0.566 2.364 1.00 0.00 C ATOM 229 CD GLU A 15 6.633 0.334 2.854 1.00 0.00 C ATOM 230 OE1 GLU A 15 7.007 -0.841 3.050 1.00 0.00 O ATOM 231 OE2 GLU A 15 7.367 1.328 3.042 1.00 0.00 O ATOM 0 H GLU A 15 3.826 2.955 2.965 1.00 0.00 H new ATOM 0 HA GLU A 15 2.509 0.617 2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.592 1.192 4.310 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.091 -0.432 3.882 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.950 -0.215 1.652 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.172 1.514 1.828 1.00 0.00 H new ATOM 238 N ARG A 16 0.743 0.099 3.814 1.00 0.00 N ATOM 239 CA ARG A 16 -0.306 -0.254 4.766 1.00 0.00 C ATOM 240 C ARG A 16 -0.799 -1.683 4.538 1.00 0.00 C ATOM 241 O ARG A 16 -0.471 -2.314 3.531 1.00 0.00 O ATOM 242 CB ARG A 16 -1.479 0.723 4.652 1.00 0.00 C ATOM 243 CG ARG A 16 -1.106 2.164 4.959 1.00 0.00 C ATOM 244 CD ARG A 16 -2.289 3.101 4.761 1.00 0.00 C ATOM 245 NE ARG A 16 -3.408 2.764 5.636 1.00 0.00 N ATOM 246 CZ ARG A 16 -4.662 3.148 5.412 1.00 0.00 C ATOM 247 NH1 ARG A 16 -4.955 3.877 4.342 1.00 0.00 N ATOM 248 NH2 ARG A 16 -5.623 2.805 6.258 1.00 0.00 N ATOM 0 H ARG A 16 0.585 -0.244 2.866 1.00 0.00 H new ATOM 0 HA ARG A 16 0.118 -0.191 5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.888 0.670 3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.270 0.409 5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.750 2.238 5.987 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.284 2.473 4.314 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.975 4.127 4.954 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.616 3.057 3.722 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.218 2.202 6.466 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.218 4.144 3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.917 4.170 4.172 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.402 2.246 7.082 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.584 3.100 6.085 1.00 0.00 H new ATOM 262 N VAL A 17 -1.588 -2.186 5.484 1.00 0.00 N ATOM 263 CA VAL A 17 -2.129 -3.535 5.389 1.00 0.00 C ATOM 264 C VAL A 17 -3.612 -3.554 5.744 1.00 0.00 C ATOM 265 O VAL A 17 -4.073 -4.414 6.497 1.00 0.00 O ATOM 266 CB VAL A 17 -1.374 -4.520 6.307 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.630 -5.958 5.879 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.117 -4.217 6.312 1.00 0.00 C ATOM 0 H VAL A 17 -1.866 -1.678 6.324 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.999 -3.854 4.355 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.750 -4.395 7.323 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.089 -6.636 6.539 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.698 -6.170 5.937 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.287 -6.099 4.854 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.630 -4.923 6.965 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.510 -4.308 5.299 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.281 -3.202 6.675 1.00 0.00 H new ATOM 278 N ARG A 18 -4.357 -2.596 5.204 1.00 0.00 N ATOM 279 CA ARG A 18 -5.790 -2.511 5.458 1.00 0.00 C ATOM 280 C ARG A 18 -6.511 -3.662 4.770 1.00 0.00 C ATOM 281 O ARG A 18 -7.203 -4.452 5.412 1.00 0.00 O ATOM 282 CB ARG A 18 -6.347 -1.176 4.957 1.00 0.00 C ATOM 283 CG ARG A 18 -7.801 -0.945 5.336 1.00 0.00 C ATOM 284 CD ARG A 18 -8.371 0.284 4.645 1.00 0.00 C ATOM 285 NE ARG A 18 -8.480 0.099 3.201 1.00 0.00 N ATOM 286 CZ ARG A 18 -9.237 0.859 2.414 1.00 0.00 C ATOM 287 NH1 ARG A 18 -9.951 1.850 2.932 1.00 0.00 N ATOM 288 NH2 ARG A 18 -9.281 0.626 1.110 1.00 0.00 N ATOM 0 H ARG A 18 -3.993 -1.869 4.589 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.954 -2.576 6.534 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.741 -0.364 5.360 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.252 -1.136 3.872 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.391 -1.821 5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.881 -0.826 6.416 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.355 0.508 5.057 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.735 1.144 4.853 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.945 -0.656 2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.920 2.030 3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.531 2.431 2.327 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.734 -0.136 0.709 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.862 1.209 0.507 1.00 0.00 H new ATOM 302 N GLY A 19 -6.336 -3.746 3.457 1.00 0.00 N ATOM 303 CA GLY A 19 -6.954 -4.804 2.682 1.00 0.00 C ATOM 304 C GLY A 19 -5.949 -5.503 1.791 1.00 0.00 C ATOM 305 O GLY A 19 -5.751 -5.106 0.644 1.00 0.00 O ATOM 0 H GLY A 19 -5.772 -3.094 2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.411 -5.530 3.355 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.755 -4.388 2.071 1.00 0.00 H new ATOM 309 N THR A 20 -5.312 -6.542 2.325 1.00 0.00 N ATOM 310 CA THR A 20 -4.306 -7.298 1.585 1.00 0.00 C ATOM 311 C THR A 20 -4.752 -7.582 0.155 1.00 0.00 C ATOM 312 O THR A 20 -5.792 -8.201 -0.074 1.00 0.00 O ATOM 313 CB THR A 20 -3.982 -8.633 2.282 1.00 0.00 C ATOM 314 OG1 THR A 20 -5.145 -9.469 2.308 1.00 0.00 O ATOM 315 CG2 THR A 20 -3.491 -8.396 3.703 1.00 0.00 C ATOM 0 H THR A 20 -5.476 -6.881 3.273 1.00 0.00 H new ATOM 0 HA THR A 20 -3.411 -6.677 1.560 1.00 0.00 H new ATOM 0 HB THR A 20 -3.192 -9.129 1.718 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.682 -9.308 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.268 -9.353 4.175 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.589 -7.785 3.679 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.264 -7.881 4.274 1.00 0.00 H new ATOM 323 N CYS A 21 -3.954 -7.121 -0.803 1.00 0.00 N ATOM 324 CA CYS A 21 -4.255 -7.315 -2.216 1.00 0.00 C ATOM 325 C CYS A 21 -3.765 -8.681 -2.691 1.00 0.00 C ATOM 326 O CYS A 21 -3.694 -8.944 -3.892 1.00 0.00 O ATOM 327 CB CYS A 21 -3.604 -6.206 -3.047 1.00 0.00 C ATOM 328 SG CYS A 21 -4.246 -6.067 -4.746 1.00 0.00 S ATOM 0 H CYS A 21 -3.090 -6.608 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.336 -7.273 -2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.749 -5.253 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.529 -6.384 -3.091 1.00 0.00 H new ATOM 333 N GLY A 22 -3.428 -9.544 -1.738 1.00 0.00 N ATOM 334 CA GLY A 22 -2.950 -10.873 -2.070 1.00 0.00 C ATOM 335 C GLY A 22 -2.185 -11.512 -0.928 1.00 0.00 C ATOM 336 O GLY A 22 -2.363 -11.138 0.232 1.00 0.00 O ATOM 0 H GLY A 22 -3.478 -9.345 -0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.797 -11.505 -2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.307 -10.816 -2.948 1.00 0.00 H new ATOM 340 N ILE A 23 -1.333 -12.477 -1.255 1.00 0.00 N ATOM 341 CA ILE A 23 -0.537 -13.170 -0.247 1.00 0.00 C ATOM 342 C ILE A 23 0.810 -12.483 -0.050 1.00 0.00 C ATOM 343 O ILE A 23 1.119 -12.000 1.040 1.00 0.00 O ATOM 344 CB ILE A 23 -0.302 -14.643 -0.634 1.00 0.00 C ATOM 345 CG1 ILE A 23 -1.638 -15.337 -0.908 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.464 -15.366 0.466 1.00 0.00 C ATOM 347 CD1 ILE A 23 -1.495 -16.736 -1.470 1.00 0.00 C ATOM 0 H ILE A 23 -1.175 -12.798 -2.210 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.100 -13.135 0.686 1.00 0.00 H new ATOM 0 HB ILE A 23 0.297 -14.675 -1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.209 -15.384 0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.215 -14.732 -1.607 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.622 -16.405 0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.428 -14.881 0.617 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.109 -15.330 1.392 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.484 -17.163 -1.638 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.952 -16.695 -2.414 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.946 -17.358 -0.763 1.00 0.00 H new ATOM 359 N ARG A 24 1.607 -12.443 -1.113 1.00 0.00 N ATOM 360 CA ARG A 24 2.922 -11.813 -1.063 1.00 0.00 C ATOM 361 C ARG A 24 2.823 -10.329 -1.405 1.00 0.00 C ATOM 362 O ARG A 24 3.832 -9.672 -1.663 1.00 0.00 O ATOM 363 CB ARG A 24 3.877 -12.510 -2.035 1.00 0.00 C ATOM 364 CG ARG A 24 3.455 -12.391 -3.491 1.00 0.00 C ATOM 365 CD ARG A 24 4.269 -13.309 -4.388 1.00 0.00 C ATOM 366 NE ARG A 24 5.687 -12.956 -4.392 1.00 0.00 N ATOM 367 CZ ARG A 24 6.609 -13.621 -5.081 1.00 0.00 C ATOM 368 NH1 ARG A 24 6.264 -14.663 -5.826 1.00 0.00 N ATOM 369 NH2 ARG A 24 7.879 -13.241 -5.030 1.00 0.00 N ATOM 0 H ARG A 24 1.365 -12.840 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 24 3.310 -11.910 -0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.874 -12.086 -1.918 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.946 -13.565 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.397 -12.635 -3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.574 -11.359 -3.822 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.153 -14.340 -4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.880 -13.259 -5.405 1.00 0.00 H new ATOM 0 HE ARG A 24 5.986 -12.155 -3.835 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.288 -14.957 -5.872 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.975 -15.171 -6.353 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.149 -12.438 -4.462 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.586 -13.752 -5.559 1.00 0.00 H new ATOM 383 N PHE A 25 1.598 -9.809 -1.405 1.00 0.00 N ATOM 384 CA PHE A 25 1.364 -8.405 -1.720 1.00 0.00 C ATOM 385 C PHE A 25 0.801 -7.655 -0.516 1.00 0.00 C ATOM 386 O PHE A 25 0.532 -8.246 0.530 1.00 0.00 O ATOM 387 CB PHE A 25 0.399 -8.278 -2.900 1.00 0.00 C ATOM 388 CG PHE A 25 0.857 -9.002 -4.134 1.00 0.00 C ATOM 389 CD1 PHE A 25 1.673 -8.372 -5.061 1.00 0.00 C ATOM 390 CD2 PHE A 25 0.472 -10.312 -4.368 1.00 0.00 C ATOM 391 CE1 PHE A 25 2.095 -9.036 -6.197 1.00 0.00 C ATOM 392 CE2 PHE A 25 0.891 -10.981 -5.502 1.00 0.00 C ATOM 393 CZ PHE A 25 1.704 -10.342 -6.417 1.00 0.00 C ATOM 0 H PHE A 25 0.754 -10.340 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 25 2.323 -7.961 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.576 -8.664 -2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.265 -7.222 -3.137 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.982 -7.351 -4.893 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.163 -10.817 -3.655 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.730 -8.534 -6.912 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.583 -12.002 -5.672 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.034 -10.863 -7.304 1.00 0.00 H new ATOM 403 N LEU A 26 0.627 -6.347 -0.678 1.00 0.00 N ATOM 404 CA LEU A 26 0.090 -5.496 0.377 1.00 0.00 C ATOM 405 C LEU A 26 -0.674 -4.327 -0.228 1.00 0.00 C ATOM 406 O LEU A 26 -0.826 -4.244 -1.447 1.00 0.00 O ATOM 407 CB LEU A 26 1.215 -4.973 1.276 1.00 0.00 C ATOM 408 CG LEU A 26 2.271 -4.117 0.575 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.009 -3.253 1.585 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.254 -4.993 -0.189 1.00 0.00 C ATOM 0 H LEU A 26 0.853 -5.850 -1.539 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.592 -6.093 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.771 -4.386 2.080 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.712 -5.825 1.740 1.00 0.00 H new ATOM 0 HG LEU A 26 1.765 -3.466 -0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.757 -2.650 1.070 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.300 -2.598 2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.500 -3.891 2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.996 -4.364 -0.680 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.753 -5.670 0.504 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.717 -5.574 -0.939 1.00 0.00 H new ATOM 422 N TYR A 27 -1.155 -3.423 0.621 1.00 0.00 N ATOM 423 CA TYR A 27 -1.903 -2.269 0.145 1.00 0.00 C ATOM 424 C TYR A 27 -1.185 -0.970 0.490 1.00 0.00 C ATOM 425 O TYR A 27 -0.908 -0.688 1.655 1.00 0.00 O ATOM 426 CB TYR A 27 -3.310 -2.273 0.735 1.00 0.00 C ATOM 427 CG TYR A 27 -4.388 -2.062 -0.303 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.662 -3.043 -1.246 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.124 -0.886 -0.346 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.639 -2.860 -2.203 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.104 -0.696 -1.301 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.358 -1.686 -2.226 1.00 0.00 C ATOM 433 OH TYR A 27 -7.332 -1.499 -3.180 1.00 0.00 O ATOM 0 H TYR A 27 -1.040 -3.468 1.634 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.976 -2.335 -0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.483 -3.223 1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.383 -1.491 1.490 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.101 -3.966 -1.230 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.928 -0.108 0.377 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.839 -3.633 -2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.669 0.224 -1.323 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.746 -0.619 -3.057 1.00 0.00 H new ATOM 443 N CYS A 28 -0.895 -0.177 -0.535 1.00 0.00 N ATOM 444 CA CYS A 28 -0.199 1.092 -0.351 1.00 0.00 C ATOM 445 C CYS A 28 -1.109 2.268 -0.684 1.00 0.00 C ATOM 446 O CYS A 28 -1.427 2.508 -1.848 1.00 0.00 O ATOM 447 CB CYS A 28 1.055 1.139 -1.227 1.00 0.00 C ATOM 448 SG CYS A 28 1.975 2.708 -1.130 1.00 0.00 S ATOM 0 H CYS A 28 -1.131 -0.391 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 28 0.092 1.169 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.718 0.324 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.767 0.963 -2.264 1.00 0.00 H new ATOM 453 N CYS A 29 -1.522 3.001 0.345 1.00 0.00 N ATOM 454 CA CYS A 29 -2.401 4.149 0.157 1.00 0.00 C ATOM 455 C CYS A 29 -1.846 5.385 0.867 1.00 0.00 C ATOM 456 O CYS A 29 -1.981 5.518 2.083 1.00 0.00 O ATOM 457 CB CYS A 29 -3.800 3.826 0.683 1.00 0.00 C ATOM 458 SG CYS A 29 -5.122 4.837 -0.056 1.00 0.00 S ATOM 0 H CYS A 29 -1.263 2.821 1.315 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.459 4.366 -0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.013 2.774 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.812 3.965 1.764 1.00 0.00 H new