USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 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 Set 1.1: A 11 LYS NZ :NH3+ -170:sc= 0.781 (180deg=0.439) USER MOD Set 1.2: A 20 PC3 O22 : rot 130:sc= 0.897 USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= 0.162! (180deg=-0.325!) USER MOD Single : A 20 PC3 O2 : rot -150:sc= 0 USER MOD Single : A 20 PC3 O23 : rot 180:sc= 0 USER MOD Single : A 20 PC3 O6 : rot 172:sc= -0.0143 USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -7.092 -2.710 1.866 1.00 0.00 C HETATM 2 O ACE A 0 -7.528 -3.837 1.631 1.00 0.00 O HETATM 3 CH3 ACE A 0 -7.612 -1.904 3.034 1.00 0.00 C HETATM 0 H1 ACE A 0 -6.791 -1.678 3.714 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.048 -0.974 2.669 1.00 0.00 H new HETATM 0 H3 ACE A 0 -8.373 -2.478 3.562 1.00 0.00 H new ATOM 7 N CYS A 1 -6.158 -2.108 1.146 1.00 0.00 N ATOM 8 CA CYS A 1 -5.562 -2.729 -0.088 1.00 0.00 C ATOM 9 C CYS A 1 -4.046 -3.166 -0.020 1.00 0.00 C ATOM 10 O CYS A 1 -3.542 -3.678 -1.027 1.00 0.00 O ATOM 11 CB CYS A 1 -5.708 -1.620 -1.156 1.00 0.00 C ATOM 12 SG CYS A 1 -7.417 -1.322 -1.650 1.00 0.00 S ATOM 0 H CYS A 1 -5.778 -1.189 1.373 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.079 -3.669 -0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.283 -0.694 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.126 -1.894 -2.036 1.00 0.00 H new ATOM 17 N GLY A 2 -3.284 -2.991 1.082 1.00 0.00 N ATOM 18 CA GLY A 2 -1.822 -3.160 1.064 1.00 0.00 C ATOM 19 C GLY A 2 -1.220 -2.894 2.457 1.00 0.00 C ATOM 20 O GLY A 2 -1.070 -1.742 2.851 1.00 0.00 O ATOM 0 H GLY A 2 -3.662 -2.733 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.573 -4.171 0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.382 -2.477 0.337 1.00 0.00 H new ATOM 24 N ALA A 3 -0.843 -3.928 3.221 1.00 0.00 N ATOM 25 CA ALA A 3 -0.045 -3.739 4.470 1.00 0.00 C ATOM 26 C ALA A 3 1.410 -3.187 4.283 1.00 0.00 C ATOM 27 O ALA A 3 1.915 -2.470 5.148 1.00 0.00 O ATOM 28 CB ALA A 3 -0.098 -5.056 5.226 1.00 0.00 C ATOM 0 H ALA A 3 -1.068 -4.900 3.011 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.497 -2.932 5.046 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.473 -4.968 6.150 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.134 -5.299 5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.329 -5.847 4.609 1.00 0.00 H new ATOM 34 N GLU A 4 2.084 -3.516 3.170 1.00 0.00 N ATOM 35 CA GLU A 4 3.327 -2.798 2.750 1.00 0.00 C ATOM 36 C GLU A 4 3.086 -1.267 2.444 1.00 0.00 C ATOM 37 O GLU A 4 3.848 -0.399 2.882 1.00 0.00 O ATOM 38 CB GLU A 4 3.947 -3.523 1.553 1.00 0.00 C ATOM 39 CG GLU A 4 4.861 -4.742 1.869 1.00 0.00 C ATOM 40 CD GLU A 4 6.113 -4.412 2.662 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.079 -3.865 2.100 1.00 0.00 O ATOM 42 OE2 GLU A 4 6.135 -4.643 3.887 1.00 0.00 O ATOM 0 H GLU A 4 1.803 -4.267 2.540 1.00 0.00 H new ATOM 0 HA GLU A 4 4.024 -2.817 3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.139 -3.863 0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.530 -2.800 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.280 -5.479 2.424 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.156 -5.210 0.930 1.00 0.00 H new ATOM 49 N ALA A 5 2.011 -0.938 1.696 1.00 0.00 N ATOM 50 CA ALA A 5 1.502 0.462 1.578 1.00 0.00 C ATOM 51 C ALA A 5 1.186 1.118 2.962 1.00 0.00 C ATOM 52 O ALA A 5 1.630 2.241 3.158 1.00 0.00 O ATOM 53 CB ALA A 5 0.222 0.395 0.735 1.00 0.00 C ATOM 0 H ALA A 5 1.472 -1.619 1.160 1.00 0.00 H new ATOM 0 HA ALA A 5 2.272 1.083 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.190 1.397 0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.454 -0.017 -0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.509 -0.243 1.233 1.00 0.00 H new ATOM 59 N ALA A 6 0.464 0.466 3.896 1.00 0.00 N ATOM 60 CA ALA A 6 0.329 0.933 5.307 1.00 0.00 C ATOM 61 C ALA A 6 1.664 1.145 6.114 1.00 0.00 C ATOM 62 O ALA A 6 1.771 2.134 6.843 1.00 0.00 O ATOM 63 CB ALA A 6 -0.459 -0.170 5.991 1.00 0.00 C ATOM 0 H ALA A 6 -0.044 -0.397 3.703 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.129 1.922 5.288 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.609 0.086 7.040 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.427 -0.282 5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.092 -1.108 5.922 1.00 0.00 H new ATOM 69 N LYS A 7 2.667 0.240 5.987 1.00 0.00 N ATOM 70 CA LYS A 7 4.052 0.469 6.516 1.00 0.00 C ATOM 71 C LYS A 7 4.733 1.774 5.952 1.00 0.00 C ATOM 72 O LYS A 7 5.266 2.583 6.719 1.00 0.00 O ATOM 73 CB LYS A 7 4.764 -0.884 6.234 1.00 0.00 C ATOM 74 CG LYS A 7 6.249 -1.029 6.631 1.00 0.00 C ATOM 75 CD LYS A 7 6.689 -2.519 6.587 1.00 0.00 C ATOM 76 CE LYS A 7 8.093 -2.792 6.017 1.00 0.00 C ATOM 77 NZ LYS A 7 8.033 -2.765 4.529 1.00 0.00 N ATOM 0 H LYS A 7 2.550 -0.661 5.523 1.00 0.00 H new ATOM 0 HA LYS A 7 4.092 0.702 7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.205 -1.667 6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.685 -1.084 5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.870 -0.442 5.955 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.403 -0.629 7.633 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.645 -2.920 7.600 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.963 -3.074 5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.797 -2.042 6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.456 -3.761 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.997 -2.711 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.571 -3.630 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.489 -1.935 4.219 1.00 0.00 H new ATOM 91 N ALA A 8 4.668 2.003 4.628 1.00 0.00 N ATOM 92 CA ALA A 8 4.995 3.314 4.014 1.00 0.00 C ATOM 93 C ALA A 8 4.106 4.519 4.496 1.00 0.00 C ATOM 94 O ALA A 8 4.631 5.608 4.697 1.00 0.00 O ATOM 95 CB ALA A 8 4.802 3.152 2.522 1.00 0.00 C ATOM 0 H ALA A 8 4.389 1.292 3.952 1.00 0.00 H new ATOM 0 HA ALA A 8 6.014 3.564 4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.031 4.093 2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.468 2.372 2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.768 2.874 2.317 1.00 0.00 H new ATOM 101 N HIS A 9 2.773 4.345 4.642 1.00 0.00 N ATOM 102 CA HIS A 9 1.865 5.333 5.302 1.00 0.00 C ATOM 103 C HIS A 9 2.284 5.743 6.764 1.00 0.00 C ATOM 104 O HIS A 9 2.370 6.947 7.001 1.00 0.00 O ATOM 105 CB HIS A 9 0.433 4.778 5.099 1.00 0.00 C ATOM 106 CG HIS A 9 -0.143 4.540 3.680 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.077 3.523 3.445 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.217 5.140 2.480 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.320 3.642 2.069 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.595 4.647 1.528 1.00 0.00 N ATOM 0 H HIS A 9 2.287 3.514 4.306 1.00 0.00 H new ATOM 0 HA HIS A 9 1.931 6.318 4.840 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.383 3.825 5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.248 5.460 5.608 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.480 2.861 4.109 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.003 5.867 2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.999 3.012 1.513 1.00 0.00 H new ATOM 118 N ALA A 10 2.569 4.816 7.703 1.00 0.00 N ATOM 119 CA ALA A 10 3.264 5.132 8.977 1.00 0.00 C ATOM 120 C ALA A 10 4.640 5.885 8.842 1.00 0.00 C ATOM 121 O ALA A 10 4.783 6.986 9.389 1.00 0.00 O ATOM 122 CB ALA A 10 3.399 3.738 9.640 1.00 0.00 C ATOM 0 H ALA A 10 2.327 3.830 7.604 1.00 0.00 H new ATOM 0 HA ALA A 10 2.701 5.856 9.566 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.903 3.839 10.601 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.408 3.311 9.794 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.981 3.082 8.992 1.00 0.00 H new ATOM 128 N LYS A 11 5.594 5.340 8.049 1.00 0.00 N ATOM 129 CA LYS A 11 6.887 6.058 7.745 1.00 0.00 C ATOM 130 C LYS A 11 6.742 7.518 7.173 1.00 0.00 C ATOM 131 O LYS A 11 7.518 8.431 7.465 1.00 0.00 O ATOM 132 CB LYS A 11 7.716 5.126 6.809 1.00 0.00 C ATOM 133 CG LYS A 11 9.173 5.586 6.495 1.00 0.00 C ATOM 134 CD LYS A 11 9.463 5.996 5.026 1.00 0.00 C ATOM 135 CE LYS A 11 8.701 7.253 4.567 1.00 0.00 C ATOM 136 NZ LYS A 11 9.038 7.656 3.181 1.00 0.00 N ATOM 0 H LYS A 11 5.510 4.424 7.609 1.00 0.00 H new ATOM 0 HA LYS A 11 7.403 6.239 8.688 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.759 4.136 7.263 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.179 5.022 5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.411 6.432 7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.853 4.778 6.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.533 6.170 4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.203 5.166 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.629 7.068 4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.926 8.076 5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.632 8.593 2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.072 7.697 3.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.647 6.962 2.513 1.00 0.00 H new ATOM 150 N ALA A 12 5.752 7.704 6.297 1.00 0.00 N ATOM 151 CA ALA A 12 5.300 9.016 5.811 1.00 0.00 C ATOM 152 C ALA A 12 4.651 9.875 6.943 1.00 0.00 C ATOM 153 O ALA A 12 5.276 10.822 7.384 1.00 0.00 O ATOM 154 CB ALA A 12 4.451 8.720 4.572 1.00 0.00 C ATOM 0 H ALA A 12 5.227 6.928 5.894 1.00 0.00 H new ATOM 0 HA ALA A 12 6.114 9.675 5.509 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.078 9.655 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.060 8.207 3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.609 8.086 4.851 1.00 0.00 H new ATOM 160 N ALA A 13 3.473 9.581 7.486 1.00 0.00 N ATOM 161 CA ALA A 13 2.923 10.219 8.738 1.00 0.00 C ATOM 162 C ALA A 13 3.920 10.648 9.903 1.00 0.00 C ATOM 163 O ALA A 13 3.680 11.605 10.640 1.00 0.00 O ATOM 164 CB ALA A 13 1.847 9.214 9.169 1.00 0.00 C ATOM 0 H ALA A 13 2.844 8.886 7.084 1.00 0.00 H new ATOM 0 HA ALA A 13 2.564 11.223 8.511 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.365 9.566 10.081 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.102 9.117 8.379 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.308 8.244 9.354 1.00 0.00 H new ATOM 170 N GLU A 14 5.021 9.898 9.998 1.00 0.00 N ATOM 171 CA GLU A 14 6.261 10.238 10.763 1.00 0.00 C ATOM 172 C GLU A 14 7.105 11.375 10.032 1.00 0.00 C ATOM 173 O GLU A 14 7.091 12.526 10.477 1.00 0.00 O ATOM 174 CB GLU A 14 6.993 8.866 10.942 1.00 0.00 C ATOM 175 CG GLU A 14 8.460 8.850 11.468 1.00 0.00 C ATOM 176 CD GLU A 14 9.285 7.659 10.991 1.00 0.00 C ATOM 177 OE1 GLU A 14 9.570 7.572 9.774 1.00 0.00 O ATOM 178 OE2 GLU A 14 9.645 6.804 11.822 1.00 0.00 O ATOM 0 H GLU A 14 5.093 8.995 9.530 1.00 0.00 H new ATOM 0 HA GLU A 14 6.069 10.683 11.739 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.394 8.261 11.622 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.985 8.362 9.976 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.956 9.769 11.155 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.443 8.852 12.558 1.00 0.00 H new ATOM 185 N ALA A 15 7.836 11.076 8.930 1.00 0.00 N ATOM 186 CA ALA A 15 8.628 12.079 8.141 1.00 0.00 C ATOM 187 C ALA A 15 7.948 12.713 6.856 1.00 0.00 C ATOM 188 O ALA A 15 8.082 13.913 6.603 1.00 0.00 O ATOM 189 CB ALA A 15 9.961 11.368 7.826 1.00 0.00 C ATOM 0 H ALA A 15 7.899 10.130 8.554 1.00 0.00 H new ATOM 0 HA ALA A 15 8.742 12.979 8.745 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.602 12.035 7.249 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.460 11.102 8.758 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.764 10.465 7.249 1.00 0.00 H new ATOM 195 N GLY A 16 7.301 11.895 6.009 1.00 0.00 N ATOM 196 CA GLY A 16 6.390 12.346 4.910 1.00 0.00 C ATOM 197 C GLY A 16 4.994 12.849 5.364 1.00 0.00 C ATOM 198 O GLY A 16 4.894 13.786 6.158 1.00 0.00 O ATOM 0 H GLY A 16 7.389 10.880 6.059 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.883 13.146 4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.250 11.518 4.215 1.00 0.00 H new ATOM 202 N CYS A 17 3.911 12.215 4.866 1.00 0.00 N ATOM 203 CA CYS A 17 2.551 12.410 5.417 1.00 0.00 C ATOM 204 C CYS A 17 1.532 11.293 5.036 1.00 0.00 C ATOM 205 O CYS A 17 1.790 10.091 4.902 1.00 0.00 O ATOM 206 CB CYS A 17 2.019 13.751 4.849 1.00 0.00 C ATOM 207 SG CYS A 17 1.762 13.557 3.060 1.00 0.00 S ATOM 0 H CYS A 17 3.951 11.563 4.083 1.00 0.00 H new ATOM 0 HA CYS A 17 2.637 12.391 6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.085 14.026 5.338 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.730 14.554 5.045 1.00 0.00 H new HETATM 212 N NH2 A 18 0.312 11.758 4.868 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -3.735 -1.919 -5.027 1.00 0.00 C HETATM 217 O ACE B 0 -2.873 -1.762 -4.175 1.00 0.00 O HETATM 218 CH3 ACE B 0 -3.377 -2.626 -6.329 1.00 0.00 C HETATM 0 H1 ACE B 0 -3.993 -3.519 -6.440 1.00 0.00 H new HETATM 0 H2 ACE B 0 -3.557 -1.955 -7.169 1.00 0.00 H new HETATM 0 H3 ACE B 0 -2.325 -2.911 -6.311 1.00 0.00 H new ATOM 222 N CYS B 1 -4.952 -1.452 -4.755 1.00 0.00 N ATOM 223 CA CYS B 1 -6.146 -1.602 -5.656 1.00 0.00 C ATOM 224 C CYS B 1 -6.203 -0.614 -6.883 1.00 0.00 C ATOM 225 O CYS B 1 -6.539 -1.082 -7.975 1.00 0.00 O ATOM 226 CB CYS B 1 -7.402 -1.641 -4.750 1.00 0.00 C ATOM 227 SG CYS B 1 -7.422 -0.392 -3.437 1.00 0.00 S ATOM 0 H CYS B 1 -5.164 -0.947 -3.894 1.00 0.00 H new ATOM 0 HA CYS B 1 -6.075 -2.543 -6.201 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -8.287 -1.510 -5.372 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -7.476 -2.629 -4.295 1.00 0.00 H new ATOM 232 N GLY B 2 -5.884 0.692 -6.775 1.00 0.00 N ATOM 233 CA GLY B 2 -5.689 1.570 -7.965 1.00 0.00 C ATOM 234 C GLY B 2 -6.277 2.988 -7.874 1.00 0.00 C ATOM 235 O GLY B 2 -5.535 3.962 -7.942 1.00 0.00 O ATOM 0 H GLY B 2 -5.755 1.168 -5.882 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -4.619 1.656 -8.154 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -6.127 1.074 -8.831 1.00 0.00 H new ATOM 239 N ALA B 3 -7.605 3.119 -7.786 1.00 0.00 N ATOM 240 CA ALA B 3 -8.285 4.446 -7.828 1.00 0.00 C ATOM 241 C ALA B 3 -8.386 5.235 -6.484 1.00 0.00 C ATOM 242 O ALA B 3 -8.173 6.450 -6.504 1.00 0.00 O ATOM 243 CB ALA B 3 -9.647 4.157 -8.455 1.00 0.00 C ATOM 0 H ALA B 3 -8.243 2.329 -7.685 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.678 5.141 -8.408 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -10.219 5.082 -8.525 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.507 3.740 -9.452 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -10.188 3.442 -7.835 1.00 0.00 H new ATOM 249 N GLU B 4 -8.694 4.590 -5.338 1.00 0.00 N ATOM 250 CA GLU B 4 -8.543 5.224 -3.986 1.00 0.00 C ATOM 251 C GLU B 4 -7.066 5.697 -3.712 1.00 0.00 C ATOM 252 O GLU B 4 -6.816 6.859 -3.371 1.00 0.00 O ATOM 253 CB GLU B 4 -9.138 4.246 -2.930 1.00 0.00 C ATOM 254 CG GLU B 4 -9.631 4.883 -1.602 1.00 0.00 C ATOM 255 CD GLU B 4 -8.671 5.799 -0.876 1.00 0.00 C ATOM 256 OE1 GLU B 4 -7.559 5.364 -0.510 1.00 0.00 O ATOM 257 OE2 GLU B 4 -8.994 6.997 -0.717 1.00 0.00 O ATOM 0 H GLU B 4 -9.048 3.634 -5.309 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.108 6.154 -3.925 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -9.974 3.717 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -8.381 3.499 -2.691 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -10.540 5.446 -1.815 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -9.907 4.077 -0.923 1.00 0.00 H new ATOM 264 N ALA B 5 -6.087 4.815 -4.015 1.00 0.00 N ATOM 265 CA ALA B 5 -4.655 5.213 -4.124 1.00 0.00 C ATOM 266 C ALA B 5 -4.444 6.441 -5.046 1.00 0.00 C ATOM 267 O ALA B 5 -3.877 7.423 -4.577 1.00 0.00 O ATOM 268 CB ALA B 5 -3.906 4.040 -4.778 1.00 0.00 C ATOM 0 H ALA B 5 -6.256 3.824 -4.189 1.00 0.00 H new ATOM 0 HA ALA B 5 -4.299 5.464 -3.125 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -2.850 4.292 -4.876 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.010 3.150 -4.157 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.326 3.845 -5.765 1.00 0.00 H new ATOM 274 N ALA B 6 -4.912 6.410 -6.310 1.00 0.00 N ATOM 275 CA ALA B 6 -4.659 7.499 -7.253 1.00 0.00 C ATOM 276 C ALA B 6 -5.211 8.907 -6.804 1.00 0.00 C ATOM 277 O ALA B 6 -4.477 9.894 -6.781 1.00 0.00 O ATOM 278 CB ALA B 6 -5.339 7.083 -8.546 1.00 0.00 C ATOM 0 H ALA B 6 -5.464 5.643 -6.693 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.581 7.639 -7.340 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -5.190 7.855 -9.300 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.910 6.145 -8.897 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.406 6.950 -8.369 1.00 0.00 H new ATOM 284 N LYS B 7 -6.501 8.943 -6.398 1.00 0.00 N ATOM 285 CA LYS B 7 -7.160 10.102 -5.742 1.00 0.00 C ATOM 286 C LYS B 7 -6.461 10.649 -4.450 1.00 0.00 C ATOM 287 O LYS B 7 -6.320 11.860 -4.310 1.00 0.00 O ATOM 288 CB LYS B 7 -8.634 9.678 -5.472 1.00 0.00 C ATOM 289 CG LYS B 7 -9.569 10.896 -5.308 1.00 0.00 C ATOM 290 CD LYS B 7 -10.951 10.518 -4.735 1.00 0.00 C ATOM 291 CE LYS B 7 -11.966 11.678 -4.714 1.00 0.00 C ATOM 292 NZ LYS B 7 -11.507 12.787 -3.820 1.00 0.00 N ATOM 0 H LYS B 7 -7.130 8.149 -6.519 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.091 10.955 -6.417 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.989 9.058 -6.295 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.675 9.066 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.096 11.625 -4.651 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -9.702 11.379 -6.276 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -11.364 9.699 -5.324 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -10.821 10.146 -3.719 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.107 12.059 -5.726 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.934 11.311 -4.373 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.211 13.553 -3.827 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -11.396 12.428 -2.850 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -10.595 13.152 -4.161 1.00 0.00 H new ATOM 306 N ALA B 8 -6.043 9.788 -3.507 1.00 0.00 N ATOM 307 CA ALA B 8 -5.146 10.183 -2.387 1.00 0.00 C ATOM 308 C ALA B 8 -3.719 10.722 -2.783 1.00 0.00 C ATOM 309 O ALA B 8 -3.144 11.586 -2.114 1.00 0.00 O ATOM 310 CB ALA B 8 -4.912 8.906 -1.608 1.00 0.00 C ATOM 0 H ALA B 8 -6.310 8.804 -3.491 1.00 0.00 H new ATOM 0 HA ALA B 8 -5.636 11.004 -1.863 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -4.257 9.111 -0.761 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -5.865 8.521 -1.245 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -4.445 8.165 -2.256 1.00 0.00 H new ATOM 316 N HIS B 9 -3.108 10.111 -3.816 1.00 0.00 N ATOM 317 CA HIS B 9 -1.754 10.493 -4.315 1.00 0.00 C ATOM 318 C HIS B 9 -1.791 11.910 -5.014 1.00 0.00 C ATOM 319 O HIS B 9 -0.992 12.794 -4.671 1.00 0.00 O ATOM 320 CB HIS B 9 -1.275 9.222 -5.061 1.00 0.00 C ATOM 321 CG HIS B 9 -1.031 7.938 -4.215 1.00 0.00 C ATOM 322 ND1 HIS B 9 -0.902 6.704 -4.852 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.136 7.762 -2.825 1.00 0.00 C ATOM 324 CE1 HIS B 9 -0.859 5.812 -3.767 1.00 0.00 C ATOM 325 NE2 HIS B 9 -0.955 6.447 -2.577 1.00 0.00 N ATOM 0 H HIS B 9 -3.530 9.340 -4.333 1.00 0.00 H new ATOM 0 HA HIS B 9 -0.980 10.717 -3.581 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.013 8.984 -5.827 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.346 9.465 -5.577 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -0.852 6.501 -5.850 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.326 8.533 -2.093 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.761 4.742 -3.872 1.00 0.00 H new ATOM 333 N ALA B 10 -2.785 12.133 -5.903 1.00 0.00 N ATOM 334 CA ALA B 10 -3.189 13.474 -6.376 1.00 0.00 C ATOM 335 C ALA B 10 -3.566 14.452 -5.209 1.00 0.00 C ATOM 336 O ALA B 10 -2.929 15.490 -5.137 1.00 0.00 O ATOM 337 CB ALA B 10 -4.381 13.214 -7.321 1.00 0.00 C ATOM 0 H ALA B 10 -3.334 11.379 -6.316 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.364 13.978 -6.880 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.744 14.162 -7.718 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -4.060 12.575 -8.144 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.182 12.722 -6.769 1.00 0.00 H new ATOM 343 N LYS B 11 -4.466 14.093 -4.256 1.00 0.00 N ATOM 344 CA LYS B 11 -4.735 14.895 -2.995 1.00 0.00 C ATOM 345 C LYS B 11 -3.470 15.555 -2.329 1.00 0.00 C ATOM 346 O LYS B 11 -3.419 16.776 -2.113 1.00 0.00 O ATOM 347 CB LYS B 11 -5.552 14.009 -2.016 1.00 0.00 C ATOM 348 CG LYS B 11 -5.849 14.602 -0.608 1.00 0.00 C ATOM 349 CD LYS B 11 -5.635 13.581 0.538 1.00 0.00 C ATOM 350 CE LYS B 11 -6.922 12.966 1.108 1.00 0.00 C ATOM 351 NZ LYS B 11 -7.394 13.870 2.191 1.00 0.00 N ATOM 0 H LYS B 11 -5.032 13.247 -4.323 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.319 15.769 -3.282 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.504 13.769 -2.490 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.016 13.069 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -5.206 15.467 -0.441 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -6.878 14.960 -0.581 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -4.996 12.777 0.173 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.096 14.074 1.347 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -7.680 12.868 0.330 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -6.732 11.965 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -8.268 13.488 2.606 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -6.663 13.940 2.928 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -7.581 14.814 1.798 1.00 0.00 H new ATOM 365 N ALA B 12 -2.449 14.720 -2.048 1.00 0.00 N ATOM 366 CA ALA B 12 -1.100 15.192 -1.670 1.00 0.00 C ATOM 367 C ALA B 12 -0.515 16.220 -2.709 1.00 0.00 C ATOM 368 O ALA B 12 -0.606 17.426 -2.469 1.00 0.00 O ATOM 369 CB ALA B 12 -0.265 13.926 -1.392 1.00 0.00 C ATOM 0 H ALA B 12 -2.535 13.704 -2.076 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.101 15.794 -0.761 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.747 14.213 -1.107 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.723 13.358 -0.582 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -0.228 13.310 -2.291 1.00 0.00 H new ATOM 375 N ALA B 13 -0.052 15.795 -3.894 1.00 0.00 N ATOM 376 CA ALA B 13 0.280 16.706 -5.038 1.00 0.00 C ATOM 377 C ALA B 13 -0.738 17.824 -5.528 1.00 0.00 C ATOM 378 O ALA B 13 -0.425 18.572 -6.458 1.00 0.00 O ATOM 379 CB ALA B 13 0.565 15.697 -6.171 1.00 0.00 C ATOM 0 H ALA B 13 0.109 14.810 -4.103 1.00 0.00 H new ATOM 0 HA ALA B 13 1.082 17.366 -4.707 1.00 0.00 H new ATOM 0 HB1 ALA B 13 0.825 16.236 -7.082 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.394 15.051 -5.883 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.323 15.090 -6.350 1.00 0.00 H new ATOM 385 N GLU B 14 -1.910 17.945 -4.890 1.00 0.00 N ATOM 386 CA GLU B 14 -2.986 18.945 -5.201 1.00 0.00 C ATOM 387 C GLU B 14 -2.798 20.131 -4.213 1.00 0.00 C ATOM 388 O GLU B 14 -2.457 21.245 -4.623 1.00 0.00 O ATOM 389 CB GLU B 14 -4.340 18.161 -5.178 1.00 0.00 C ATOM 390 CG GLU B 14 -5.710 18.836 -4.871 1.00 0.00 C ATOM 391 CD GLU B 14 -6.794 17.856 -4.401 1.00 0.00 C ATOM 392 OE1 GLU B 14 -7.468 17.233 -5.249 1.00 0.00 O ATOM 393 OE2 GLU B 14 -6.966 17.682 -3.173 1.00 0.00 O ATOM 0 H GLU B 14 -2.161 17.335 -4.112 1.00 0.00 H new ATOM 0 HA GLU B 14 -2.954 19.410 -6.186 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -4.440 17.690 -6.156 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -4.220 17.360 -4.449 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -5.565 19.597 -4.105 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -6.061 19.348 -5.767 1.00 0.00 H new ATOM 400 N ALA B 15 -2.947 19.872 -2.904 1.00 0.00 N ATOM 401 CA ALA B 15 -2.522 20.824 -1.854 1.00 0.00 C ATOM 402 C ALA B 15 -1.138 20.400 -1.253 1.00 0.00 C ATOM 403 O ALA B 15 -0.985 20.385 -0.031 1.00 0.00 O ATOM 404 CB ALA B 15 -3.654 20.700 -0.840 1.00 0.00 C ATOM 0 H ALA B 15 -3.359 19.011 -2.543 1.00 0.00 H new ATOM 0 HA ALA B 15 -2.371 21.846 -2.202 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -3.462 21.364 0.003 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.597 20.977 -1.312 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -3.714 19.671 -0.485 1.00 0.00 H new ATOM 410 N GLY B 16 -0.102 20.254 -2.109 1.00 0.00 N ATOM 411 CA GLY B 16 1.208 19.539 -1.810 1.00 0.00 C ATOM 412 C GLY B 16 1.517 19.111 -0.350 1.00 0.00 C ATOM 413 O GLY B 16 2.259 19.671 0.453 1.00 0.00 O ATOM 0 H GLY B 16 -0.131 20.631 -3.056 1.00 0.00 H new ATOM 0 HA2 GLY B 16 1.242 18.643 -2.430 1.00 0.00 H new ATOM 0 HA3 GLY B 16 2.019 20.187 -2.141 1.00 0.00 H new ATOM 417 N CYS B 17 0.769 18.026 -0.167 1.00 0.00 N ATOM 418 CA CYS B 17 0.405 17.325 1.092 1.00 0.00 C ATOM 419 C CYS B 17 0.205 18.181 2.403 1.00 0.00 C ATOM 420 O CYS B 17 0.915 18.087 3.402 1.00 0.00 O ATOM 421 CB CYS B 17 1.352 16.128 1.316 1.00 0.00 C ATOM 422 SG CYS B 17 0.486 14.908 2.327 1.00 0.00 S ATOM 0 H CYS B 17 0.353 17.556 -0.971 1.00 0.00 H new ATOM 0 HA CYS B 17 -0.617 16.993 0.912 1.00 0.00 H new ATOM 0 HB2 CYS B 17 1.646 15.691 0.361 1.00 0.00 H new ATOM 0 HB3 CYS B 17 2.266 16.454 1.812 1.00 0.00 H new HETATM 427 N NH2 B 18 -0.791 19.033 2.485 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -0.778 5.472 -0.552 1.00 0.00 CO HETATM 432 C PC3 A 20 1.765 2.405 -2.353 1.00 0.00 C HETATM 433 C1 PC3 A 20 2.782 3.343 -1.917 1.00 0.00 C HETATM 434 C2A PC3 A 20 2.052 4.436 -1.358 1.00 0.00 C HETATM 435 N2B PC3 A 20 0.688 4.238 -1.311 1.00 0.00 N HETATM 436 C2C PC3 A 20 0.536 3.007 -1.919 1.00 0.00 C HETATM 437 CA PC3 A 20 2.657 5.660 -0.878 1.00 0.00 C HETATM 438 C4C PC3 A 20 2.045 6.827 -0.278 1.00 0.00 C HETATM 439 C2 PC3 A 20 2.764 7.983 0.169 1.00 0.00 C HETATM 440 C3 PC3 A 20 1.735 8.874 0.674 1.00 0.00 C HETATM 441 C4A PC3 A 20 0.519 8.146 0.503 1.00 0.00 C HETATM 442 N4B PC3 A 20 0.678 6.903 -0.088 1.00 0.00 N HETATM 443 CB PC3 A 20 -0.787 8.627 0.900 1.00 0.00 C HETATM 444 C6C PC3 A 20 -2.056 7.948 0.842 1.00 0.00 C HETATM 445 C4 PC3 A 20 -3.252 8.493 1.345 1.00 0.00 C HETATM 446 C5 PC3 A 20 -4.241 7.470 1.130 1.00 0.00 C HETATM 447 C6A PC3 A 20 -3.545 6.444 0.463 1.00 0.00 C HETATM 448 N6B PC3 A 20 -2.202 6.694 0.291 1.00 0.00 N HETATM 449 CC PC3 A 20 -4.167 5.234 -0.001 1.00 0.00 C HETATM 450 C8C PC3 A 20 -3.566 4.096 -0.662 1.00 0.00 C HETATM 451 C6 PC3 A 20 -4.273 2.919 -1.045 1.00 0.00 C HETATM 452 C7 PC3 A 20 -3.275 2.128 -1.739 1.00 0.00 C HETATM 453 C8A PC3 A 20 -2.066 2.865 -1.613 1.00 0.00 C HETATM 454 N8B PC3 A 20 -2.219 4.072 -0.973 1.00 0.00 N HETATM 455 CD PC3 A 20 -0.775 2.416 -2.096 1.00 0.00 C HETATM 456 C8 PC3 A 20 1.959 10.255 1.306 1.00 0.00 C HETATM 457 C9 PC3 A 20 4.279 3.264 -2.218 1.00 0.00 C HETATM 458 C10 PC3 A 20 -3.472 0.780 -2.415 1.00 0.00 C HETATM 459 C11 PC3 A 20 -5.694 7.430 1.554 1.00 0.00 C HETATM 460 C12 PC3 A 20 4.285 8.229 0.218 1.00 0.00 C HETATM 461 CX5 PC3 A 20 5.044 7.233 1.131 1.00 0.00 C HETATM 462 C14 PC3 A 20 1.927 1.402 -3.520 1.00 0.00 C HETATM 463 C15 PC3 A 20 2.047 2.073 -4.931 1.00 0.00 C HETATM 464 C16 PC3 A 20 -5.723 2.497 -0.702 1.00 0.00 C HETATM 465 C17 PC3 A 20 -6.136 2.468 0.802 1.00 0.00 C HETATM 466 C18 PC3 A 20 -3.389 9.815 2.058 1.00 0.00 C HETATM 467 C19 PC3 A 20 -2.204 10.744 1.743 1.00 0.00 C HETATM 468 C21 PC3 A 20 1.078 3.221 -5.231 1.00 0.00 C HETATM 469 O1 PC3 A 20 1.468 4.383 -4.983 1.00 0.00 O HETATM 470 O2 PC3 A 20 -0.133 2.975 -5.414 1.00 0.00 O HETATM 471 C22 PC3 A 20 6.486 7.598 1.467 1.00 0.00 C HETATM 472 O3 PC3 A 20 6.744 8.671 2.046 1.00 0.00 O HETATM 473 O22 PC3 A 20 7.369 6.752 1.223 1.00 0.00 O HETATM 474 C23 PC3 A 20 -2.208 12.029 2.559 1.00 0.00 C HETATM 475 O23 PC3 A 20 -3.218 12.762 2.504 1.00 0.00 O HETATM 476 O4 PC3 A 20 -1.206 12.285 3.251 1.00 0.00 O HETATM 477 C24 PC3 A 20 -5.168 1.823 1.792 1.00 0.00 C HETATM 478 O5 PC3 A 20 -5.283 0.613 2.073 1.00 0.00 O HETATM 479 O6 PC3 A 20 -4.200 2.515 2.191 1.00 0.00 O HETATM 0 HO32 PC3 A 20 -3.087 13.543 3.081 1.00 0.00 H new HETATM 0 HO22 PC3 A 20 8.096 7.174 0.718 1.00 0.00 H new HETATM 0 H222 PC3 A 20 4.489 7.131 2.064 1.00 0.00 H new HETATM 0 H221 PC3 A 20 5.041 6.255 0.650 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -2.222 10.996 0.683 1.00 0.00 H new HETATM 0 H191 PC3 A 20 -1.273 10.208 1.928 1.00 0.00 H new HETATM 0 H182 PC3 A 20 -4.321 10.296 1.761 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -3.446 9.647 3.133 1.00 0.00 H new HETATM 0 H172 PC3 A 20 -6.308 3.496 1.122 1.00 0.00 H new HETATM 0 H171 PC3 A 20 -7.090 1.946 0.878 1.00 0.00 H new HETATM 0 H162 PC3 A 20 -6.401 3.174 -1.222 1.00 0.00 H new HETATM 0 H161 PC3 A 20 -5.888 1.501 -1.114 1.00 0.00 H new HETATM 0 H152 PC3 A 20 3.064 2.448 -5.044 1.00 0.00 H new HETATM 0 H151 PC3 A 20 1.905 1.302 -5.688 1.00 0.00 H new HETATM 0 H142 PC3 A 20 2.815 0.795 -3.342 1.00 0.00 H new HETATM 0 H141 PC3 A 20 1.073 0.725 -3.523 1.00 0.00 H new HETATM 0 H122 PC3 A 20 4.688 8.163 -0.792 1.00 0.00 H new HETATM 0 H121 PC3 A 20 4.470 9.244 0.569 1.00 0.00 H new HETATM 0 H113 PC3 A 20 -5.758 7.495 2.640 1.00 0.00 H new HETATM 0 H112 PC3 A 20 -6.226 8.270 1.108 1.00 0.00 H new HETATM 0 H111 PC3 A 20 -6.145 6.496 1.219 1.00 0.00 H new HETATM 0 H103 PC3 A 20 -3.811 0.050 -1.680 1.00 0.00 H new HETATM 0 H102 PC3 A 20 -4.218 0.874 -3.204 1.00 0.00 H new HETATM 0 H101 PC3 A 20 -2.528 0.448 -2.847 1.00 0.00 H new HETATM 0 HO6 PC3 A 20 -3.733 2.040 2.910 1.00 0.00 H new HETATM 0 HO2 PC3 A 20 -0.513 3.639 -6.026 1.00 0.00 H new HETATM 0 HD PC3 A 20 -0.793 1.496 -2.680 1.00 0.00 H new HETATM 0 HC PC3 A 20 -5.241 5.164 0.169 1.00 0.00 H new HETATM 0 HB PC3 A 20 -0.814 9.642 1.297 1.00 0.00 H new HETATM 0 HA PC3 A 20 3.741 5.711 -0.985 1.00 0.00 H new HETATM 0 H93 PC3 A 20 4.682 2.335 -1.816 1.00 0.00 H new HETATM 0 H92 PC3 A 20 4.435 3.291 -3.296 1.00 0.00 H new HETATM 0 H91 PC3 A 20 4.788 4.110 -1.757 1.00 0.00 H new HETATM 0 H83 PC3 A 20 2.585 10.152 2.192 1.00 0.00 H new HETATM 0 H82 PC3 A 20 2.452 10.909 0.587 1.00 0.00 H new HETATM 0 H81 PC3 A 20 0.999 10.686 1.589 1.00 0.00 H new