USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (42 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 NoAdj-H: A 9 HIS HE2 : A 9 HIS NE2 : A 20 PC3CO3 :(H bumps) USER MOD NoAdj-H: B 9 HIS HE2 : B 9 HIS NE2 : A 20 PC3CO3 :(H bumps) USER MOD NoAdj-H: A 20 PC3HO22 : A 20 PC3 O22 : A 20 PC3 C22 :(short bond) USER MOD NoAdj-H: A 20 PC3 HO2 : A 20 PC3 O2 : A 20 PC3 C21 :(short bond) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -127:sc= 1.07 (180deg=-0.702!) USER MOD Single : A 20 PC3 O23 : rot 166:sc= 0 USER MOD Single : B 7 LYS NZ :NH3+ 150:sc= 0.743 (180deg=0.247) USER MOD Single : B 11 LYS NZ :NH3+ -101:sc= 1.03 (180deg=-0.331!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -6.160 -5.165 1.316 1.00 0.00 C HETATM 2 O ACE A 0 -6.641 -5.585 2.360 1.00 0.00 O HETATM 3 CH3 ACE A 0 -5.842 -6.146 0.194 1.00 0.00 C HETATM 0 H1 ACE A 0 -6.413 -5.879 -0.695 1.00 0.00 H new HETATM 0 H2 ACE A 0 -4.777 -6.106 -0.033 1.00 0.00 H new HETATM 0 H3 ACE A 0 -6.109 -7.155 0.507 1.00 0.00 H new ATOM 7 N CYS A 1 -5.926 -3.859 1.237 1.00 0.00 N ATOM 8 CA CYS A 1 -5.278 -3.184 0.052 1.00 0.00 C ATOM 9 C CYS A 1 -3.705 -3.114 0.027 1.00 0.00 C ATOM 10 O CYS A 1 -3.179 -2.742 -1.027 1.00 0.00 O ATOM 11 CB CYS A 1 -5.916 -1.771 -0.032 1.00 0.00 C ATOM 12 SG CYS A 1 -7.481 -1.801 -0.932 1.00 0.00 S ATOM 0 H CYS A 1 -6.172 -3.210 1.984 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.472 -3.805 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.081 -1.385 0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.225 -1.088 -0.526 1.00 0.00 H new ATOM 17 N GLY A 2 -2.924 -3.456 1.079 1.00 0.00 N ATOM 18 CA GLY A 2 -1.474 -3.168 1.086 1.00 0.00 C ATOM 19 C GLY A 2 -0.865 -3.000 2.491 1.00 0.00 C ATOM 20 O GLY A 2 -0.897 -1.901 3.038 1.00 0.00 O ATOM 0 H GLY A 2 -3.267 -3.923 1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.953 -3.976 0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.294 -2.258 0.514 1.00 0.00 H new ATOM 24 N ALA A 3 -0.276 -4.049 3.089 1.00 0.00 N ATOM 25 CA ALA A 3 0.548 -3.879 4.322 1.00 0.00 C ATOM 26 C ALA A 3 1.944 -3.203 4.099 1.00 0.00 C ATOM 27 O ALA A 3 2.408 -2.470 4.972 1.00 0.00 O ATOM 28 CB ALA A 3 0.642 -5.250 4.974 1.00 0.00 C ATOM 0 H ALA A 3 -0.346 -5.010 2.755 1.00 0.00 H new ATOM 0 HA ALA A 3 0.057 -3.164 4.983 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.237 -5.180 5.884 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.359 -5.605 5.221 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.115 -5.949 4.284 1.00 0.00 H new ATOM 34 N GLU A 4 2.614 -3.427 2.955 1.00 0.00 N ATOM 35 CA GLU A 4 3.779 -2.596 2.532 1.00 0.00 C ATOM 36 C GLU A 4 3.393 -1.088 2.258 1.00 0.00 C ATOM 37 O GLU A 4 4.096 -0.165 2.680 1.00 0.00 O ATOM 38 CB GLU A 4 4.442 -3.266 1.339 1.00 0.00 C ATOM 39 CG GLU A 4 5.227 -4.569 1.664 1.00 0.00 C ATOM 40 CD GLU A 4 6.283 -4.925 0.649 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.439 -4.487 0.822 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.971 -5.669 -0.300 1.00 0.00 O ATOM 0 H GLU A 4 2.377 -4.173 2.301 1.00 0.00 H new ATOM 0 HA GLU A 4 4.495 -2.543 3.352 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.675 -3.498 0.600 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.126 -2.554 0.876 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.700 -4.461 2.640 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.521 -5.395 1.742 1.00 0.00 H new ATOM 49 N ALA A 5 2.243 -0.844 1.588 1.00 0.00 N ATOM 50 CA ALA A 5 1.599 0.504 1.524 1.00 0.00 C ATOM 51 C ALA A 5 1.330 1.116 2.937 1.00 0.00 C ATOM 52 O ALA A 5 1.677 2.275 3.121 1.00 0.00 O ATOM 53 CB ALA A 5 0.253 0.330 0.810 1.00 0.00 C ATOM 0 H ALA A 5 1.733 -1.565 1.078 1.00 0.00 H new ATOM 0 HA ALA A 5 2.273 1.182 1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.250 1.294 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.421 -0.062 -0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.370 -0.366 1.372 1.00 0.00 H new ATOM 59 N ALA A 6 0.735 0.387 3.906 1.00 0.00 N ATOM 60 CA ALA A 6 0.664 0.817 5.331 1.00 0.00 C ATOM 61 C ALA A 6 2.045 1.085 6.042 1.00 0.00 C ATOM 62 O ALA A 6 2.171 2.072 6.770 1.00 0.00 O ATOM 63 CB ALA A 6 -0.019 -0.350 6.027 1.00 0.00 C ATOM 0 H ALA A 6 0.290 -0.514 3.730 1.00 0.00 H new ATOM 0 HA ALA A 6 0.150 1.777 5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.120 -0.131 7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.007 -0.505 5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.580 -1.252 5.897 1.00 0.00 H new ATOM 69 N LYS A 7 3.077 0.233 5.822 1.00 0.00 N ATOM 70 CA LYS A 7 4.487 0.510 6.248 1.00 0.00 C ATOM 71 C LYS A 7 5.071 1.854 5.658 1.00 0.00 C ATOM 72 O LYS A 7 5.685 2.638 6.388 1.00 0.00 O ATOM 73 CB LYS A 7 5.280 -0.788 5.888 1.00 0.00 C ATOM 74 CG LYS A 7 6.463 -1.193 6.789 1.00 0.00 C ATOM 75 CD LYS A 7 7.753 -0.369 6.587 1.00 0.00 C ATOM 76 CE LYS A 7 9.015 -1.036 7.172 1.00 0.00 C ATOM 77 NZ LYS A 7 8.970 -1.064 8.667 1.00 0.00 N ATOM 0 H LYS A 7 2.965 -0.663 5.347 1.00 0.00 H new ATOM 0 HA LYS A 7 4.564 0.708 7.317 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.573 -1.617 5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.659 -0.676 4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.153 -1.104 7.830 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.691 -2.244 6.612 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.903 -0.202 5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.624 0.610 7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.102 -2.053 6.789 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.902 -0.494 6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.832 -1.518 9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.911 -0.092 9.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.136 -1.602 8.979 1.00 0.00 H new ATOM 91 N ALA A 8 4.843 2.130 4.358 1.00 0.00 N ATOM 92 CA ALA A 8 5.056 3.463 3.743 1.00 0.00 C ATOM 93 C ALA A 8 4.170 4.616 4.334 1.00 0.00 C ATOM 94 O ALA A 8 4.673 5.716 4.541 1.00 0.00 O ATOM 95 CB ALA A 8 4.727 3.339 2.268 1.00 0.00 C ATOM 0 H ALA A 8 4.503 1.431 3.697 1.00 0.00 H new ATOM 0 HA ALA A 8 6.091 3.738 3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.872 4.303 1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.382 2.598 1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.689 3.026 2.152 1.00 0.00 H new ATOM 101 N HIS A 9 2.859 4.380 4.575 1.00 0.00 N ATOM 102 CA HIS A 9 1.971 5.307 5.334 1.00 0.00 C ATOM 103 C HIS A 9 2.529 5.694 6.749 1.00 0.00 C ATOM 104 O HIS A 9 2.750 6.889 6.933 1.00 0.00 O ATOM 105 CB HIS A 9 0.541 4.702 5.244 1.00 0.00 C ATOM 106 CG HIS A 9 -0.162 4.479 3.879 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.048 3.411 3.677 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.066 5.131 2.679 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.387 3.541 2.316 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.756 4.600 1.754 1.00 0.00 N ATOM 0 H HIS A 9 2.381 3.540 4.250 1.00 0.00 H new ATOM 0 HA HIS A 9 1.930 6.305 4.897 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.575 3.734 5.744 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.112 5.344 5.835 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.368 2.713 4.349 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.778 5.926 2.514 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.062 2.882 1.789 1.00 0.00 H new ATOM 118 N ALA A 10 2.847 4.765 7.678 1.00 0.00 N ATOM 119 CA ALA A 10 3.659 5.065 8.889 1.00 0.00 C ATOM 120 C ALA A 10 5.017 5.827 8.655 1.00 0.00 C ATOM 121 O ALA A 10 5.235 6.887 9.248 1.00 0.00 O ATOM 122 CB ALA A 10 3.872 3.658 9.499 1.00 0.00 C ATOM 0 H ALA A 10 2.552 3.791 7.615 1.00 0.00 H new ATOM 0 HA ALA A 10 3.143 5.776 9.534 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.465 3.742 10.410 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.905 3.214 9.735 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.396 3.026 8.782 1.00 0.00 H new ATOM 128 N LYS A 11 5.885 5.324 7.746 1.00 0.00 N ATOM 129 CA LYS A 11 7.155 6.035 7.357 1.00 0.00 C ATOM 130 C LYS A 11 6.994 7.542 6.934 1.00 0.00 C ATOM 131 O LYS A 11 7.690 8.436 7.435 1.00 0.00 O ATOM 132 CB LYS A 11 7.842 5.124 6.290 1.00 0.00 C ATOM 133 CG LYS A 11 9.194 5.613 5.698 1.00 0.00 C ATOM 134 CD LYS A 11 9.084 6.339 4.333 1.00 0.00 C ATOM 135 CE LYS A 11 8.927 5.407 3.112 1.00 0.00 C ATOM 136 NZ LYS A 11 8.841 6.249 1.887 1.00 0.00 N ATOM 0 H LYS A 11 5.743 4.436 7.264 1.00 0.00 H new ATOM 0 HA LYS A 11 7.793 6.158 8.232 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.005 4.144 6.738 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.143 4.985 5.465 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.665 6.286 6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.856 4.754 5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.231 7.017 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.974 6.953 4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.774 4.724 3.044 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.031 4.794 3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.990 5.991 1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.788 7.252 2.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.685 6.094 1.299 1.00 0.00 H new ATOM 150 N ALA A 12 6.050 7.787 6.016 1.00 0.00 N ATOM 151 CA ALA A 12 5.579 9.135 5.669 1.00 0.00 C ATOM 152 C ALA A 12 4.893 9.850 6.884 1.00 0.00 C ATOM 153 O ALA A 12 5.542 10.696 7.455 1.00 0.00 O ATOM 154 CB ALA A 12 4.754 8.954 4.385 1.00 0.00 C ATOM 0 H ALA A 12 5.587 7.048 5.488 1.00 0.00 H new ATOM 0 HA ALA A 12 6.379 9.843 5.454 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.367 9.920 4.062 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.387 8.536 3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.922 8.277 4.579 1.00 0.00 H new ATOM 160 N ALA A 13 3.681 9.553 7.349 1.00 0.00 N ATOM 161 CA ALA A 13 3.082 10.064 8.641 1.00 0.00 C ATOM 162 C ALA A 13 3.990 10.468 9.869 1.00 0.00 C ATOM 163 O ALA A 13 3.665 11.392 10.616 1.00 0.00 O ATOM 164 CB ALA A 13 2.031 9.002 8.987 1.00 0.00 C ATOM 0 H ALA A 13 3.047 8.934 6.843 1.00 0.00 H new ATOM 0 HA ALA A 13 2.711 11.070 8.447 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.530 9.275 9.916 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.297 8.941 8.183 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.518 8.034 9.108 1.00 0.00 H new ATOM 170 N GLU A 14 5.105 9.753 10.016 1.00 0.00 N ATOM 171 CA GLU A 14 6.240 10.131 10.912 1.00 0.00 C ATOM 172 C GLU A 14 7.121 11.311 10.308 1.00 0.00 C ATOM 173 O GLU A 14 7.145 12.405 10.879 1.00 0.00 O ATOM 174 CB GLU A 14 7.026 8.818 11.206 1.00 0.00 C ATOM 175 CG GLU A 14 8.093 8.888 12.335 1.00 0.00 C ATOM 176 CD GLU A 14 7.592 8.624 13.745 1.00 0.00 C ATOM 177 OE1 GLU A 14 7.407 7.441 14.098 1.00 0.00 O ATOM 178 OE2 GLU A 14 7.426 9.590 14.516 1.00 0.00 O ATOM 0 H GLU A 14 5.265 8.878 9.516 1.00 0.00 H new ATOM 0 HA GLU A 14 5.885 10.552 11.852 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.307 8.040 11.463 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.521 8.503 10.287 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.879 8.167 12.110 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.551 9.877 12.313 1.00 0.00 H new ATOM 185 N ALA A 15 7.828 11.132 9.160 1.00 0.00 N ATOM 186 CA ALA A 15 8.547 12.251 8.454 1.00 0.00 C ATOM 187 C ALA A 15 7.750 13.058 7.343 1.00 0.00 C ATOM 188 O ALA A 15 7.688 14.289 7.375 1.00 0.00 O ATOM 189 CB ALA A 15 9.865 11.632 7.942 1.00 0.00 C ATOM 0 H ALA A 15 7.921 10.228 8.697 1.00 0.00 H new ATOM 0 HA ALA A 15 8.706 13.059 9.169 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.443 12.391 7.415 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.443 11.257 8.787 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.641 10.810 7.262 1.00 0.00 H new ATOM 195 N GLY A 16 7.231 12.368 6.314 1.00 0.00 N ATOM 196 CA GLY A 16 6.246 12.910 5.332 1.00 0.00 C ATOM 197 C GLY A 16 4.773 13.032 5.802 1.00 0.00 C ATOM 198 O GLY A 16 4.459 13.691 6.793 1.00 0.00 O ATOM 0 H GLY A 16 7.482 11.397 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.585 13.899 5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.267 12.275 4.446 1.00 0.00 H new ATOM 202 N CYS A 17 3.863 12.373 5.064 1.00 0.00 N ATOM 203 CA CYS A 17 2.468 12.170 5.513 1.00 0.00 C ATOM 204 C CYS A 17 1.910 10.873 4.895 1.00 0.00 C ATOM 205 O CYS A 17 1.226 10.026 5.476 1.00 0.00 O ATOM 206 CB CYS A 17 1.613 13.365 5.032 1.00 0.00 C ATOM 207 SG CYS A 17 1.371 13.263 3.233 1.00 0.00 S ATOM 0 H CYS A 17 4.067 11.969 4.150 1.00 0.00 H new ATOM 0 HA CYS A 17 2.438 12.097 6.600 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.648 13.361 5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.105 14.303 5.290 1.00 0.00 H new HETATM 212 N NH2 A 18 2.257 10.743 3.632 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -9.844 -0.831 -4.806 1.00 0.00 C HETATM 217 O ACE B 0 -10.698 -1.579 -5.264 1.00 0.00 O HETATM 218 CH3 ACE B 0 -10.255 0.502 -4.205 1.00 0.00 C HETATM 0 H1 ACE B 0 -9.950 0.539 -3.159 1.00 0.00 H new HETATM 0 H2 ACE B 0 -9.773 1.312 -4.752 1.00 0.00 H new HETATM 0 H3 ACE B 0 -11.337 0.613 -4.272 1.00 0.00 H new ATOM 222 N CYS B 1 -8.587 -1.243 -4.910 1.00 0.00 N ATOM 223 CA CYS B 1 -7.388 -0.489 -4.402 1.00 0.00 C ATOM 224 C CYS B 1 -6.665 0.486 -5.421 1.00 0.00 C ATOM 225 O CYS B 1 -5.754 1.193 -4.996 1.00 0.00 O ATOM 226 CB CYS B 1 -6.443 -1.616 -3.911 1.00 0.00 C ATOM 227 SG CYS B 1 -7.220 -2.717 -2.698 1.00 0.00 S ATOM 0 H CYS B 1 -8.339 -2.127 -5.355 1.00 0.00 H new ATOM 0 HA CYS B 1 -7.699 0.220 -3.634 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -6.113 -2.204 -4.767 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -5.553 -1.169 -3.469 1.00 0.00 H new ATOM 232 N GLY B 2 -7.012 0.544 -6.737 1.00 0.00 N ATOM 233 CA GLY B 2 -6.219 1.314 -7.750 1.00 0.00 C ATOM 234 C GLY B 2 -6.599 2.790 -8.013 1.00 0.00 C ATOM 235 O GLY B 2 -5.735 3.660 -7.936 1.00 0.00 O ATOM 0 H GLY B 2 -7.829 0.072 -7.124 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -5.174 1.290 -7.442 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -6.284 0.780 -8.698 1.00 0.00 H new ATOM 239 N ALA B 3 -7.859 3.104 -8.353 1.00 0.00 N ATOM 240 CA ALA B 3 -8.335 4.520 -8.403 1.00 0.00 C ATOM 241 C ALA B 3 -8.475 5.280 -7.037 1.00 0.00 C ATOM 242 O ALA B 3 -8.231 6.487 -7.000 1.00 0.00 O ATOM 243 CB ALA B 3 -9.642 4.488 -9.188 1.00 0.00 C ATOM 0 H ALA B 3 -8.569 2.414 -8.597 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.560 5.118 -8.883 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -10.046 5.497 -9.262 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.456 4.097 -10.188 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -10.359 3.847 -8.675 1.00 0.00 H new ATOM 249 N GLU B 4 -8.854 4.594 -5.943 1.00 0.00 N ATOM 250 CA GLU B 4 -8.754 5.135 -4.548 1.00 0.00 C ATOM 251 C GLU B 4 -7.297 5.563 -4.171 1.00 0.00 C ATOM 252 O GLU B 4 -7.051 6.727 -3.832 1.00 0.00 O ATOM 253 CB GLU B 4 -9.435 4.073 -3.627 1.00 0.00 C ATOM 254 CG GLU B 4 -9.411 4.226 -2.078 1.00 0.00 C ATOM 255 CD GLU B 4 -9.055 5.569 -1.486 1.00 0.00 C ATOM 256 OE1 GLU B 4 -9.862 6.513 -1.592 1.00 0.00 O ATOM 257 OE2 GLU B 4 -7.933 5.699 -0.945 1.00 0.00 O ATOM 0 H GLU B 4 -9.239 3.650 -5.986 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.282 6.081 -4.425 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -10.481 4.014 -3.926 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -8.982 3.110 -3.860 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -10.397 3.951 -1.704 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -8.705 3.494 -1.685 1.00 0.00 H new ATOM 264 N ALA B 5 -6.312 4.661 -4.358 1.00 0.00 N ATOM 265 CA ALA B 5 -4.872 5.053 -4.330 1.00 0.00 C ATOM 266 C ALA B 5 -4.552 6.260 -5.248 1.00 0.00 C ATOM 267 O ALA B 5 -3.961 7.219 -4.761 1.00 0.00 O ATOM 268 CB ALA B 5 -4.048 3.885 -4.880 1.00 0.00 C ATOM 0 H ALA B 5 -6.475 3.669 -4.528 1.00 0.00 H new ATOM 0 HA ALA B 5 -4.638 5.315 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -2.990 4.149 -4.869 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.208 3.003 -4.260 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.358 3.671 -5.903 1.00 0.00 H new ATOM 274 N ALA B 6 -4.956 6.245 -6.533 1.00 0.00 N ATOM 275 CA ALA B 6 -4.638 7.346 -7.441 1.00 0.00 C ATOM 276 C ALA B 6 -5.194 8.754 -6.994 1.00 0.00 C ATOM 277 O ALA B 6 -4.441 9.728 -6.940 1.00 0.00 O ATOM 278 CB ALA B 6 -5.237 6.967 -8.779 1.00 0.00 C ATOM 0 H ALA B 6 -5.496 5.489 -6.955 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.555 7.471 -7.464 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -5.033 7.754 -9.505 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.796 6.032 -9.123 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.315 6.842 -8.673 1.00 0.00 H new ATOM 284 N LYS B 7 -6.500 8.811 -6.630 1.00 0.00 N ATOM 285 CA LYS B 7 -7.148 9.972 -5.960 1.00 0.00 C ATOM 286 C LYS B 7 -6.413 10.438 -4.669 1.00 0.00 C ATOM 287 O LYS B 7 -5.990 11.587 -4.631 1.00 0.00 O ATOM 288 CB LYS B 7 -8.655 9.652 -5.706 1.00 0.00 C ATOM 289 CG LYS B 7 -9.527 10.760 -5.030 1.00 0.00 C ATOM 290 CD LYS B 7 -9.321 12.229 -5.507 1.00 0.00 C ATOM 291 CE LYS B 7 -8.617 13.152 -4.475 1.00 0.00 C ATOM 292 NZ LYS B 7 -7.811 14.217 -5.168 1.00 0.00 N ATOM 0 H LYS B 7 -7.145 8.039 -6.796 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.076 10.825 -6.634 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -9.112 9.403 -6.664 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.708 8.757 -5.086 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -10.575 10.501 -5.180 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -9.341 10.726 -3.956 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -8.735 12.220 -6.426 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -10.293 12.657 -5.753 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -9.362 13.617 -3.829 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -7.966 12.557 -3.834 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -7.777 15.069 -4.573 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -6.844 13.870 -5.331 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -8.254 14.449 -6.080 1.00 0.00 H new ATOM 306 N ALA B 8 -6.224 9.598 -3.641 1.00 0.00 N ATOM 307 CA ALA B 8 -5.322 9.908 -2.498 1.00 0.00 C ATOM 308 C ALA B 8 -3.885 10.470 -2.814 1.00 0.00 C ATOM 309 O ALA B 8 -3.350 11.329 -2.104 1.00 0.00 O ATOM 310 CB ALA B 8 -5.107 8.565 -1.830 1.00 0.00 C ATOM 0 H ALA B 8 -6.683 8.690 -3.569 1.00 0.00 H new ATOM 0 HA ALA B 8 -5.805 10.703 -1.930 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -4.450 8.688 -0.969 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.066 8.165 -1.501 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -4.650 7.875 -2.539 1.00 0.00 H new ATOM 316 N HIS B 9 -3.236 9.892 -3.842 1.00 0.00 N ATOM 317 CA HIS B 9 -1.855 10.271 -4.259 1.00 0.00 C ATOM 318 C HIS B 9 -1.839 11.691 -4.931 1.00 0.00 C ATOM 319 O HIS B 9 -1.039 12.548 -4.531 1.00 0.00 O ATOM 320 CB HIS B 9 -1.339 8.998 -4.975 1.00 0.00 C ATOM 321 CG HIS B 9 -1.154 7.737 -4.083 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.074 6.473 -4.665 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.308 7.628 -2.691 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.097 5.634 -3.540 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.183 6.326 -2.381 1.00 0.00 N ATOM 0 H HIS B 9 -3.645 9.151 -4.411 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.118 10.489 -3.486 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.033 8.751 -5.778 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.382 9.231 -5.442 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.014 6.223 -5.652 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.492 8.438 -2.000 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -1.051 4.556 -3.594 1.00 0.00 H new ATOM 333 N ALA B 10 -2.800 11.952 -5.843 1.00 0.00 N ATOM 334 CA ALA B 10 -3.155 13.311 -6.293 1.00 0.00 C ATOM 335 C ALA B 10 -3.552 14.232 -5.090 1.00 0.00 C ATOM 336 O ALA B 10 -2.811 15.174 -4.883 1.00 0.00 O ATOM 337 CB ALA B 10 -4.302 13.118 -7.303 1.00 0.00 C ATOM 0 H ALA B 10 -3.353 11.220 -6.289 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.312 13.822 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.620 14.089 -7.682 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.957 12.500 -8.132 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.142 12.628 -6.810 1.00 0.00 H new ATOM 343 N LYS B 11 -4.553 13.917 -4.226 1.00 0.00 N ATOM 344 CA LYS B 11 -4.844 14.677 -2.939 1.00 0.00 C ATOM 345 C LYS B 11 -3.614 15.317 -2.214 1.00 0.00 C ATOM 346 O LYS B 11 -3.562 16.538 -2.006 1.00 0.00 O ATOM 347 CB LYS B 11 -5.723 13.775 -2.015 1.00 0.00 C ATOM 348 CG LYS B 11 -5.757 14.015 -0.483 1.00 0.00 C ATOM 349 CD LYS B 11 -6.188 15.423 0.008 1.00 0.00 C ATOM 350 CE LYS B 11 -5.174 16.107 0.956 1.00 0.00 C ATOM 351 NZ LYS B 11 -5.002 15.355 2.235 1.00 0.00 N ATOM 0 H LYS B 11 -5.189 13.136 -4.383 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.400 15.572 -3.220 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.749 13.849 -2.375 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.403 12.745 -2.172 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.433 13.282 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -4.762 13.810 -0.087 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -6.346 16.064 -0.859 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.146 15.338 0.521 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -4.210 16.192 0.454 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -5.510 17.121 1.175 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -5.552 15.818 2.986 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -5.338 14.378 2.111 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -3.996 15.345 2.499 1.00 0.00 H new ATOM 365 N ALA B 12 -2.632 14.457 -1.896 1.00 0.00 N ATOM 366 CA ALA B 12 -1.287 14.889 -1.461 1.00 0.00 C ATOM 367 C ALA B 12 -0.620 15.896 -2.479 1.00 0.00 C ATOM 368 O ALA B 12 -0.752 17.107 -2.285 1.00 0.00 O ATOM 369 CB ALA B 12 -0.522 13.588 -1.139 1.00 0.00 C ATOM 0 H ALA B 12 -2.745 13.444 -1.932 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.297 15.503 -0.560 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.488 13.832 -0.809 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -1.042 13.047 -0.349 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -0.471 12.965 -2.032 1.00 0.00 H new ATOM 375 N ALA B 13 -0.037 15.450 -3.602 1.00 0.00 N ATOM 376 CA ALA B 13 0.402 16.329 -4.738 1.00 0.00 C ATOM 377 C ALA B 13 -0.532 17.463 -5.343 1.00 0.00 C ATOM 378 O ALA B 13 -0.115 18.190 -6.246 1.00 0.00 O ATOM 379 CB ALA B 13 0.728 15.284 -5.828 1.00 0.00 C ATOM 0 H ALA B 13 0.153 14.461 -3.765 1.00 0.00 H new ATOM 0 HA ALA B 13 1.190 16.974 -4.349 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.067 15.793 -6.730 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.513 14.618 -5.470 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.166 14.703 -6.054 1.00 0.00 H new ATOM 385 N GLU B 14 -1.761 17.604 -4.835 1.00 0.00 N ATOM 386 CA GLU B 14 -2.817 18.565 -5.314 1.00 0.00 C ATOM 387 C GLU B 14 -2.775 19.768 -4.325 1.00 0.00 C ATOM 388 O GLU B 14 -2.445 20.889 -4.719 1.00 0.00 O ATOM 389 CB GLU B 14 -4.123 17.716 -5.448 1.00 0.00 C ATOM 390 CG GLU B 14 -5.525 18.291 -5.789 1.00 0.00 C ATOM 391 CD GLU B 14 -6.613 17.207 -5.744 1.00 0.00 C ATOM 392 OE1 GLU B 14 -7.096 16.868 -4.636 1.00 0.00 O ATOM 393 OE2 GLU B 14 -6.925 16.582 -6.777 1.00 0.00 O ATOM 0 H GLU B 14 -2.081 17.040 -4.048 1.00 0.00 H new ATOM 0 HA GLU B 14 -2.696 19.027 -6.294 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.915 16.963 -6.208 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -4.237 17.189 -4.500 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -5.773 19.085 -5.084 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -5.502 18.741 -6.781 1.00 0.00 H new ATOM 400 N ALA B 15 -3.035 19.528 -3.026 1.00 0.00 N ATOM 401 CA ALA B 15 -2.709 20.505 -1.961 1.00 0.00 C ATOM 402 C ALA B 15 -1.372 20.093 -1.241 1.00 0.00 C ATOM 403 O ALA B 15 -1.328 20.046 -0.010 1.00 0.00 O ATOM 404 CB ALA B 15 -3.915 20.403 -1.037 1.00 0.00 C ATOM 0 H ALA B 15 -3.468 18.670 -2.686 1.00 0.00 H new ATOM 0 HA ALA B 15 -2.542 21.522 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -3.790 21.088 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.819 20.665 -1.588 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -4.001 19.383 -0.662 1.00 0.00 H new ATOM 410 N GLY B 16 -0.271 19.949 -2.012 1.00 0.00 N ATOM 411 CA GLY B 16 1.028 19.263 -1.612 1.00 0.00 C ATOM 412 C GLY B 16 1.251 18.877 -0.126 1.00 0.00 C ATOM 413 O GLY B 16 1.896 19.494 0.717 1.00 0.00 O ATOM 0 H GLY B 16 -0.237 20.311 -2.965 1.00 0.00 H new ATOM 0 HA2 GLY B 16 1.115 18.352 -2.205 1.00 0.00 H new ATOM 0 HA3 GLY B 16 1.849 19.916 -1.909 1.00 0.00 H new ATOM 417 N CYS B 17 0.542 17.764 0.040 1.00 0.00 N ATOM 418 CA CYS B 17 0.127 17.087 1.296 1.00 0.00 C ATOM 419 C CYS B 17 -0.100 17.935 2.609 1.00 0.00 C ATOM 420 O CYS B 17 0.407 17.663 3.694 1.00 0.00 O ATOM 421 CB CYS B 17 1.048 15.871 1.540 1.00 0.00 C ATOM 422 SG CYS B 17 0.138 14.670 2.535 1.00 0.00 S ATOM 0 H CYS B 17 0.203 17.251 -0.774 1.00 0.00 H new ATOM 0 HA CYS B 17 -0.904 16.798 1.093 1.00 0.00 H new ATOM 0 HB2 CYS B 17 1.352 15.427 0.592 1.00 0.00 H new ATOM 0 HB3 CYS B 17 1.958 16.180 2.054 1.00 0.00 H new HETATM 427 N NH2 B 18 -0.912 18.968 2.605 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.038 5.432 -0.321 1.00 0.00 CO HETATM 432 C PC3 A 20 2.478 8.038 0.377 1.00 0.00 C HETATM 433 C1 PC3 A 20 1.405 8.962 0.667 1.00 0.00 C HETATM 434 C2A PC3 A 20 0.222 8.170 0.590 1.00 0.00 C HETATM 435 N2B PC3 A 20 0.412 6.896 0.102 1.00 0.00 N HETATM 436 C2C PC3 A 20 1.792 6.832 -0.017 1.00 0.00 C HETATM 437 CA PC3 A 20 -1.078 8.637 0.989 1.00 0.00 C HETATM 438 C4C PC3 A 20 -2.354 7.964 1.005 1.00 0.00 C HETATM 439 C2 PC3 A 20 -3.578 8.526 1.517 1.00 0.00 C HETATM 440 C3 PC3 A 20 -4.561 7.476 1.278 1.00 0.00 C HETATM 441 C4A PC3 A 20 -3.825 6.419 0.657 1.00 0.00 C HETATM 442 N4B PC3 A 20 -2.481 6.679 0.503 1.00 0.00 N HETATM 443 CB PC3 A 20 -4.396 5.161 0.224 1.00 0.00 C HETATM 444 C6C PC3 A 20 -3.760 4.047 -0.442 1.00 0.00 C HETATM 445 C4 PC3 A 20 -4.443 2.889 -0.844 1.00 0.00 C HETATM 446 C5 PC3 A 20 -3.438 2.081 -1.497 1.00 0.00 C HETATM 447 C6A PC3 A 20 -2.245 2.813 -1.360 1.00 0.00 C HETATM 448 N6B PC3 A 20 -2.418 4.023 -0.731 1.00 0.00 N HETATM 449 CC PC3 A 20 -0.954 2.356 -1.823 1.00 0.00 C HETATM 450 C8C PC3 A 20 0.348 2.985 -1.668 1.00 0.00 C HETATM 451 C6 PC3 A 20 1.584 2.430 -2.128 1.00 0.00 C HETATM 452 C7 PC3 A 20 2.588 3.355 -1.632 1.00 0.00 C HETATM 453 C8A PC3 A 20 1.846 4.423 -1.044 1.00 0.00 C HETATM 454 N8B PC3 A 20 0.477 4.213 -1.040 1.00 0.00 N HETATM 455 CD PC3 A 20 2.441 5.632 -0.497 1.00 0.00 C HETATM 456 C8 PC3 A 20 -6.055 7.506 1.632 1.00 0.00 C HETATM 457 C9 PC3 A 20 1.528 10.431 1.089 1.00 0.00 C HETATM 458 C10 PC3 A 20 4.098 3.233 -1.837 1.00 0.00 C HETATM 459 C11 PC3 A 20 -3.559 0.705 -2.099 1.00 0.00 C HETATM 460 C12 PC3 A 20 -3.931 9.908 2.130 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -3.019 11.142 1.866 1.00 0.00 C HETATM 462 C14 PC3 A 20 3.853 8.129 1.035 1.00 0.00 C HETATM 463 C15 PC3 A 20 5.089 8.251 0.124 1.00 0.00 C HETATM 464 C16 PC3 A 20 1.860 1.208 -3.042 1.00 0.00 C HETATM 465 C17 PC3 A 20 1.129 1.125 -4.419 1.00 0.00 C HETATM 466 C18 PC3 A 20 -5.807 2.476 -0.317 1.00 0.00 C HETATM 467 C19 PC3 A 20 -6.052 2.898 1.160 1.00 0.00 C HETATM 468 C21 PC3 A 20 6.300 7.683 0.842 1.00 0.00 C HETATM 469 O1 PC3 A 20 6.360 6.437 0.925 1.00 0.00 O HETATM 470 O2 PC3 A 20 7.162 8.415 1.350 1.00 0.00 O HETATM 471 C22 PC3 A 20 -3.596 12.525 2.114 1.00 0.00 C HETATM 472 O3 PC3 A 20 -2.852 13.511 1.979 1.00 0.00 O HETATM 473 O22 PC3 A 20 -4.816 12.660 2.319 1.00 0.00 O HETATM 474 C23 PC3 A 20 -4.881 2.727 2.134 1.00 0.00 C HETATM 475 O23 PC3 A 20 -4.366 1.602 2.289 1.00 0.00 O HETATM 476 O4 PC3 A 20 -4.306 3.757 2.557 1.00 0.00 O HETATM 477 C24 PC3 A 20 1.095 2.388 -5.280 1.00 0.00 C HETATM 478 O5 PC3 A 20 0.269 3.264 -4.938 1.00 0.00 O HETATM 0 HO32 PC3 A 20 -3.511 1.696 2.759 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -2.128 11.037 2.485 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -2.692 11.099 0.827 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -6.897 2.324 1.541 1.00 0.00 H new HETATM 0 H191 PC3 A 20 -6.350 3.947 1.168 1.00 0.00 H new HETATM 0 H182 PC3 A 20 -6.580 2.917 -0.946 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -5.908 1.394 -0.399 1.00 0.00 H new HETATM 0 H172 PC3 A 20 1.600 0.334 -5.002 1.00 0.00 H new HETATM 0 H171 PC3 A 20 0.100 0.816 -4.235 1.00 0.00 H new HETATM 0 H162 PC3 A 20 2.932 1.174 -3.234 1.00 0.00 H new HETATM 0 H161 PC3 A 20 1.608 0.310 -2.479 1.00 0.00 H new HETATM 0 H152 PC3 A 20 4.921 7.715 -0.810 1.00 0.00 H new HETATM 0 H151 PC3 A 20 5.262 9.295 -0.135 1.00 0.00 H new HETATM 0 H142 PC3 A 20 3.846 8.990 1.704 1.00 0.00 H new HETATM 0 H141 PC3 A 20 3.984 7.243 1.657 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -4.932 10.167 1.785 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -3.990 9.776 3.210 1.00 0.00 H new HETATM 0 H113 PC3 A 20 -3.867 -0.003 -1.329 1.00 0.00 H new HETATM 0 H112 PC3 A 20 -4.303 0.721 -2.896 1.00 0.00 H new HETATM 0 H111 PC3 A 20 -2.595 0.401 -2.508 1.00 0.00 H new HETATM 0 H103 PC3 A 20 4.450 2.298 -1.401 1.00 0.00 H new HETATM 0 H102 PC3 A 20 4.322 3.243 -2.904 1.00 0.00 H new HETATM 0 H101 PC3 A 20 4.600 4.071 -1.353 1.00 0.00 H new HETATM 0 HD PC3 A 20 3.530 5.634 -0.441 1.00 0.00 H new HETATM 0 HC PC3 A 20 -0.957 1.409 -2.363 1.00 0.00 H new HETATM 0 HB PC3 A 20 -5.459 5.036 0.430 1.00 0.00 H new HETATM 0 HA PC3 A 20 -1.104 9.670 1.337 1.00 0.00 H new HETATM 0 H93 PC3 A 20 2.087 10.496 2.022 1.00 0.00 H new HETATM 0 H92 PC3 A 20 2.051 10.990 0.313 1.00 0.00 H new HETATM 0 H91 PC3 A 20 0.533 10.853 1.232 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -6.171 7.633 2.708 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -6.535 8.337 1.114 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -6.521 6.569 1.325 1.00 0.00 H new