USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 139 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 1 ILE N :NH3+ 146:sc= -4.49! (180deg=-6.4!) USER MOD Single : A 10 HIS : no HD1:sc= -0.194 K(o=-0.19,f=-2.6) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= -0.0344 (180deg=-0.253) USER MOD Single : A 16 MET CE :methyl -160:sc= -0.157 (180deg=-0.785) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.529 -10.154 3.263 1.00 0.00 N ATOM 2 CA ILE A 1 3.100 -9.431 2.039 1.00 0.00 C ATOM 3 C ILE A 1 2.766 -7.975 2.347 1.00 0.00 C ATOM 4 O ILE A 1 2.163 -7.669 3.376 1.00 0.00 O ATOM 5 CB ILE A 1 1.873 -10.100 1.376 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.647 -10.057 2.302 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.200 -11.533 0.983 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.777 -10.907 3.551 1.00 0.00 C ATOM 0 H1 ILE A 1 3.209 -11.142 3.213 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.566 -10.130 3.335 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.113 -9.697 4.100 1.00 0.00 H new ATOM 0 HA ILE A 1 3.940 -9.472 1.345 1.00 0.00 H new ATOM 0 HB ILE A 1 1.627 -9.539 0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.466 -9.024 2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.228 -10.387 1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.327 -11.991 0.518 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.031 -11.536 0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.477 -12.100 1.872 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.131 -10.819 4.147 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.926 -11.949 3.268 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.630 -10.565 4.137 1.00 0.00 H new ATOM 22 N CYS A 2 3.170 -7.081 1.449 1.00 0.00 N ATOM 23 CA CYS A 2 2.920 -5.654 1.621 1.00 0.00 C ATOM 24 C CYS A 2 1.425 -5.364 1.705 1.00 0.00 C ATOM 25 O CYS A 2 0.634 -5.876 0.909 1.00 0.00 O ATOM 26 CB CYS A 2 3.531 -4.862 0.465 1.00 0.00 C ATOM 27 SG CYS A 2 5.328 -5.081 0.268 1.00 0.00 S ATOM 0 H CYS A 2 3.672 -7.320 0.594 1.00 0.00 H new ATOM 0 HA CYS A 2 3.387 -5.346 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.038 -5.156 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.321 -3.803 0.615 1.00 0.00 H new ATOM 32 N ILE A 3 1.038 -4.528 2.664 1.00 0.00 N ATOM 33 CA ILE A 3 -0.361 -4.171 2.826 1.00 0.00 C ATOM 34 C ILE A 3 -0.863 -3.445 1.585 1.00 0.00 C ATOM 35 O ILE A 3 -0.648 -2.245 1.414 1.00 0.00 O ATOM 36 CB ILE A 3 -0.598 -3.297 4.077 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.244 -2.014 4.023 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.285 -4.092 5.338 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.068 -1.113 5.228 1.00 0.00 C ATOM 0 H ILE A 3 1.670 -4.090 3.334 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.919 -5.098 2.961 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.648 -3.005 4.097 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.296 -2.285 3.935 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.018 -1.457 3.124 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.455 -3.466 6.214 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.932 -4.968 5.386 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.757 -4.412 5.317 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.695 -0.228 5.116 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.976 -0.810 5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.358 -1.651 6.130 1.00 0.00 H new ATOM 51 N PHE A 4 -1.515 -4.191 0.706 1.00 0.00 N ATOM 52 CA PHE A 4 -2.032 -3.628 -0.534 1.00 0.00 C ATOM 53 C PHE A 4 -2.852 -2.372 -0.252 1.00 0.00 C ATOM 54 O PHE A 4 -3.982 -2.448 0.231 1.00 0.00 O ATOM 55 CB PHE A 4 -2.881 -4.670 -1.270 1.00 0.00 C ATOM 56 CG PHE A 4 -3.319 -4.246 -2.646 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.453 -3.563 -3.487 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.594 -4.542 -3.102 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.853 -3.181 -4.754 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.998 -4.163 -4.368 1.00 0.00 C ATOM 61 CZ PHE A 4 -4.126 -3.481 -5.194 1.00 0.00 C ATOM 0 H PHE A 4 -1.699 -5.187 0.827 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.191 -3.350 -1.169 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.311 -5.596 -1.351 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.765 -4.891 -0.671 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.455 -3.327 -3.148 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.280 -5.075 -2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.170 -2.648 -5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.994 -4.400 -4.711 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.440 -3.183 -6.183 1.00 0.00 H new ATOM 71 N CYS A 5 -2.263 -1.218 -0.552 1.00 0.00 N ATOM 72 CA CYS A 5 -2.918 0.066 -0.330 1.00 0.00 C ATOM 73 C CYS A 5 -3.874 0.398 -1.463 1.00 0.00 C ATOM 74 O CYS A 5 -3.667 1.355 -2.209 1.00 0.00 O ATOM 75 CB CYS A 5 -1.881 1.182 -0.184 1.00 0.00 C ATOM 76 SG CYS A 5 -0.784 1.015 1.259 1.00 0.00 S ATOM 0 H CYS A 5 -1.327 -1.147 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.491 -0.012 0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.270 1.212 -1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.402 2.137 -0.119 1.00 0.00 H new ATOM 81 N CYS A 6 -4.921 -0.400 -1.582 1.00 0.00 N ATOM 82 CA CYS A 6 -5.916 -0.193 -2.624 1.00 0.00 C ATOM 83 C CYS A 6 -6.924 0.867 -2.199 1.00 0.00 C ATOM 84 O CYS A 6 -8.111 0.587 -2.032 1.00 0.00 O ATOM 85 CB CYS A 6 -6.626 -1.503 -2.967 1.00 0.00 C ATOM 86 SG CYS A 6 -7.409 -1.515 -4.614 1.00 0.00 S ATOM 0 H CYS A 6 -5.105 -1.196 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.402 0.159 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.906 -2.319 -2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.388 -1.699 -2.213 1.00 0.00 H new ATOM 91 N GLY A 7 -6.430 2.084 -2.015 1.00 0.00 N ATOM 92 CA GLY A 7 -7.281 3.182 -1.598 1.00 0.00 C ATOM 93 C GLY A 7 -7.766 3.018 -0.172 1.00 0.00 C ATOM 94 O GLY A 7 -8.891 3.395 0.158 1.00 0.00 O ATOM 0 H GLY A 7 -5.449 2.332 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.732 4.120 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.139 3.249 -2.267 1.00 0.00 H new ATOM 98 N CYS A 8 -6.910 2.454 0.677 1.00 0.00 N ATOM 99 CA CYS A 8 -7.251 2.240 2.080 1.00 0.00 C ATOM 100 C CYS A 8 -7.228 3.519 2.872 1.00 0.00 C ATOM 101 O CYS A 8 -8.252 4.043 3.309 1.00 0.00 O ATOM 102 CB CYS A 8 -6.242 1.301 2.764 1.00 0.00 C ATOM 103 SG CYS A 8 -6.114 1.558 4.588 1.00 0.00 S ATOM 0 H CYS A 8 -5.976 2.137 0.417 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.253 1.812 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.530 0.268 2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.260 1.447 2.315 1.00 0.00 H new ATOM 108 N CYS A 9 -6.011 3.933 3.131 1.00 0.00 N ATOM 109 CA CYS A 9 -5.730 5.061 3.963 1.00 0.00 C ATOM 110 C CYS A 9 -4.814 6.070 3.274 1.00 0.00 C ATOM 111 O CYS A 9 -5.102 7.267 3.246 1.00 0.00 O ATOM 112 CB CYS A 9 -5.084 4.466 5.204 1.00 0.00 C ATOM 113 SG CYS A 9 -4.446 2.763 4.910 1.00 0.00 S ATOM 0 H CYS A 9 -5.176 3.481 2.758 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.631 5.627 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.265 5.108 5.528 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.812 4.444 6.015 1.00 0.00 H new ATOM 118 N HIS A 10 -3.708 5.577 2.724 1.00 0.00 N ATOM 119 CA HIS A 10 -2.744 6.432 2.039 1.00 0.00 C ATOM 120 C HIS A 10 -3.297 6.921 0.697 1.00 0.00 C ATOM 121 O HIS A 10 -4.461 7.307 0.601 1.00 0.00 O ATOM 122 CB HIS A 10 -1.429 5.676 1.830 1.00 0.00 C ATOM 123 CG HIS A 10 -0.825 5.164 3.099 1.00 0.00 C ATOM 124 ND1 HIS A 10 -1.453 4.245 3.914 1.00 0.00 N ATOM 125 CD2 HIS A 10 0.359 5.445 3.695 1.00 0.00 C ATOM 126 CE1 HIS A 10 -0.683 3.984 4.956 1.00 0.00 C ATOM 127 NE2 HIS A 10 0.421 4.700 4.846 1.00 0.00 N ATOM 0 H HIS A 10 -3.457 4.588 2.739 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.557 7.306 2.663 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.605 4.837 1.157 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.715 6.336 1.338 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.113 6.128 3.332 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.917 3.302 5.760 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.195 4.699 5.510 1.00 0.00 H new ATOM 136 N ARG A 11 -2.453 6.900 -0.335 1.00 0.00 N ATOM 137 CA ARG A 11 -2.855 7.339 -1.667 1.00 0.00 C ATOM 138 C ARG A 11 -4.052 6.538 -2.172 1.00 0.00 C ATOM 139 O ARG A 11 -4.173 5.344 -1.895 1.00 0.00 O ATOM 140 CB ARG A 11 -1.685 7.198 -2.644 1.00 0.00 C ATOM 141 CG ARG A 11 -1.168 5.774 -2.772 1.00 0.00 C ATOM 142 CD ARG A 11 -0.040 5.677 -3.786 1.00 0.00 C ATOM 143 NE ARG A 11 1.092 6.527 -3.431 1.00 0.00 N ATOM 144 CZ ARG A 11 2.206 6.612 -4.153 1.00 0.00 C ATOM 145 NH1 ARG A 11 2.338 5.898 -5.263 1.00 0.00 N ATOM 146 NH2 ARG A 11 3.189 7.412 -3.764 1.00 0.00 N ATOM 0 H ARG A 11 -1.486 6.583 -0.271 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.147 8.387 -1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.998 7.552 -3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.870 7.844 -2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.816 5.426 -1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.984 5.116 -3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.293 4.642 -3.859 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.412 5.962 -4.770 1.00 0.00 H new ATOM 0 HE ARG A 11 1.025 7.087 -2.581 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.584 5.281 -5.565 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.194 5.966 -5.814 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.091 7.962 -2.911 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.043 7.477 -4.318 1.00 0.00 H new ATOM 160 N SER A 12 -4.930 7.203 -2.914 1.00 0.00 N ATOM 161 CA SER A 12 -6.115 6.557 -3.463 1.00 0.00 C ATOM 162 C SER A 12 -5.718 5.417 -4.393 1.00 0.00 C ATOM 163 O SER A 12 -6.379 4.379 -4.440 1.00 0.00 O ATOM 164 CB SER A 12 -6.977 7.573 -4.214 1.00 0.00 C ATOM 165 OG SER A 12 -8.131 6.958 -4.760 1.00 0.00 O ATOM 0 H SER A 12 -4.843 8.192 -3.149 1.00 0.00 H new ATOM 0 HA SER A 12 -6.697 6.147 -2.637 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.274 8.374 -3.537 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.393 8.031 -5.012 1.00 0.00 H new ATOM 0 HG SER A 12 -8.666 7.629 -5.234 1.00 0.00 H new ATOM 171 N LYS A 13 -4.633 5.622 -5.133 1.00 0.00 N ATOM 172 CA LYS A 13 -4.139 4.615 -6.066 1.00 0.00 C ATOM 173 C LYS A 13 -3.791 3.322 -5.337 1.00 0.00 C ATOM 174 O LYS A 13 -3.104 3.339 -4.315 1.00 0.00 O ATOM 175 CB LYS A 13 -2.912 5.140 -6.816 1.00 0.00 C ATOM 176 CG LYS A 13 -3.187 6.394 -7.629 1.00 0.00 C ATOM 177 CD LYS A 13 -1.946 6.860 -8.375 1.00 0.00 C ATOM 178 CE LYS A 13 -2.225 8.110 -9.193 1.00 0.00 C ATOM 179 NZ LYS A 13 -2.672 9.246 -8.339 1.00 0.00 N ATOM 0 H LYS A 13 -4.078 6.478 -5.105 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.930 4.403 -6.785 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.119 5.349 -6.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.542 4.360 -7.481 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.989 6.198 -8.341 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.535 7.188 -6.968 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.146 7.061 -7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.595 6.064 -9.032 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.324 8.397 -9.736 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.991 7.893 -9.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.624 10.130 -8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.651 9.083 -8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.053 9.319 -7.506 1.00 0.00 H new ATOM 193 N CYS A 14 -4.274 2.204 -5.866 1.00 0.00 N ATOM 194 CA CYS A 14 -4.021 0.897 -5.267 1.00 0.00 C ATOM 195 C CYS A 14 -2.572 0.465 -5.472 1.00 0.00 C ATOM 196 O CYS A 14 -2.037 0.552 -6.579 1.00 0.00 O ATOM 197 CB CYS A 14 -4.980 -0.144 -5.853 1.00 0.00 C ATOM 198 SG CYS A 14 -6.738 0.193 -5.497 1.00 0.00 S ATOM 0 H CYS A 14 -4.845 2.176 -6.711 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.195 0.975 -4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.839 -0.187 -6.933 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.721 -1.126 -5.458 1.00 0.00 H new ATOM 203 N GLY A 15 -1.939 -0.004 -4.396 1.00 0.00 N ATOM 204 CA GLY A 15 -0.556 -0.444 -4.478 1.00 0.00 C ATOM 205 C GLY A 15 -0.044 -0.993 -3.160 1.00 0.00 C ATOM 206 O GLY A 15 -0.193 -0.359 -2.118 1.00 0.00 O ATOM 0 H GLY A 15 -2.360 -0.086 -3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.467 -1.211 -5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.071 0.392 -4.788 1.00 0.00 H new ATOM 210 N MET A 16 0.561 -2.177 -3.211 1.00 0.00 N ATOM 211 CA MET A 16 1.099 -2.825 -2.017 1.00 0.00 C ATOM 212 C MET A 16 2.039 -1.898 -1.252 1.00 0.00 C ATOM 213 O MET A 16 2.767 -1.104 -1.849 1.00 0.00 O ATOM 214 CB MET A 16 1.831 -4.111 -2.408 1.00 0.00 C ATOM 215 CG MET A 16 0.931 -5.139 -3.075 1.00 0.00 C ATOM 216 SD MET A 16 1.821 -6.623 -3.579 1.00 0.00 S ATOM 217 CE MET A 16 2.969 -5.941 -4.773 1.00 0.00 C ATOM 0 H MET A 16 0.692 -2.710 -4.071 1.00 0.00 H new ATOM 0 HA MET A 16 0.264 -3.067 -1.360 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.650 -3.863 -3.083 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.276 -4.553 -1.516 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.132 -5.416 -2.388 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.459 -4.690 -3.949 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.334 -6.737 -5.423 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.463 -5.185 -5.374 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.810 -5.485 -4.250 1.00 0.00 H new ATOM 227 N CYS A 17 2.011 -1.999 0.078 1.00 0.00 N ATOM 228 CA CYS A 17 2.858 -1.160 0.926 1.00 0.00 C ATOM 229 C CYS A 17 3.552 -1.982 2.011 1.00 0.00 C ATOM 230 O CYS A 17 2.906 -2.723 2.746 1.00 0.00 O ATOM 231 CB CYS A 17 2.022 -0.068 1.596 1.00 0.00 C ATOM 232 SG CYS A 17 1.082 0.986 0.449 1.00 0.00 S ATOM 0 H CYS A 17 1.414 -2.650 0.589 1.00 0.00 H new ATOM 0 HA CYS A 17 3.616 -0.711 0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.325 -0.538 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.683 0.564 2.189 1.00 0.00 H new ATOM 237 N CYS A 18 4.868 -1.829 2.122 1.00 0.00 N ATOM 238 CA CYS A 18 5.637 -2.543 3.139 1.00 0.00 C ATOM 239 C CYS A 18 6.353 -1.571 4.070 1.00 0.00 C ATOM 240 O CYS A 18 6.343 -0.360 3.852 1.00 0.00 O ATOM 241 CB CYS A 18 6.654 -3.495 2.504 1.00 0.00 C ATOM 242 SG CYS A 18 6.011 -5.169 2.174 1.00 0.00 S ATOM 0 H CYS A 18 5.424 -1.219 1.523 1.00 0.00 H new ATOM 0 HA CYS A 18 4.928 -3.131 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.004 -3.062 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.520 -3.574 3.161 1.00 0.00 H new ATOM 247 N LYS A 19 6.969 -2.121 5.109 1.00 0.00 N ATOM 248 CA LYS A 19 7.696 -1.326 6.092 1.00 0.00 C ATOM 249 C LYS A 19 8.751 -0.451 5.422 1.00 0.00 C ATOM 250 O LYS A 19 9.432 -0.883 4.492 1.00 0.00 O ATOM 251 CB LYS A 19 8.356 -2.257 7.109 1.00 0.00 C ATOM 252 CG LYS A 19 9.407 -3.170 6.495 1.00 0.00 C ATOM 253 CD LYS A 19 9.635 -4.410 7.343 1.00 0.00 C ATOM 254 CE LYS A 19 8.398 -5.296 7.366 1.00 0.00 C ATOM 255 NZ LYS A 19 8.614 -6.534 8.164 1.00 0.00 N ATOM 0 H LYS A 19 6.979 -3.124 5.294 1.00 0.00 H new ATOM 0 HA LYS A 19 6.989 -0.669 6.599 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.819 -1.658 7.893 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.588 -2.867 7.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.093 -3.466 5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.345 -2.625 6.387 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.481 -4.973 6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.894 -4.116 8.360 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.560 -4.738 7.783 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.126 -5.565 6.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.748 -7.109 8.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.397 -7.080 7.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.849 -6.279 9.144 1.00 0.00 H new ATOM 269 N THR A 20 8.881 0.782 5.903 1.00 0.00 N ATOM 270 CA THR A 20 9.852 1.720 5.353 1.00 0.00 C ATOM 271 C THR A 20 11.272 1.174 5.478 1.00 0.00 C ATOM 272 O THR A 20 11.829 1.226 6.594 1.00 0.00 O ATOM 273 CB THR A 20 9.775 3.088 6.058 1.00 0.00 C ATOM 274 OG1 THR A 20 8.453 3.627 5.938 1.00 0.00 O ATOM 275 CG2 THR A 20 10.779 4.065 5.464 1.00 0.00 C ATOM 276 OXT THR A 20 11.813 0.698 4.458 1.00 0.00 O ATOM 0 H THR A 20 8.325 1.154 6.673 1.00 0.00 H new ATOM 0 HA THR A 20 9.606 1.850 4.299 1.00 0.00 H new ATOM 0 HB THR A 20 10.016 2.941 7.111 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.412 4.496 6.390 1.00 0.00 H new ATOM 0 HG21 THR A 20 10.704 5.022 5.980 1.00 0.00 H new ATOM 0 HG22 THR A 20 11.787 3.668 5.582 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.566 4.206 4.404 1.00 0.00 H new