USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=6 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+ 141:sc= -0.591 (180deg=-1.06) USER MOD Single : A 10 HIS : no HD1:sc= -0.0603 X(o=-0.06,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 144:sc= -3.34! (180deg=-5.96!) USER MOD Single : A 16 MET CE :methyl 146:sc= -0.553 (180deg=-3.33!) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc=-0.00257 (180deg=-0.108) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.266 -9.938 4.845 1.00 0.00 N ATOM 2 CA ILE A 1 2.986 -9.493 3.457 1.00 0.00 C ATOM 3 C ILE A 1 2.746 -7.989 3.397 1.00 0.00 C ATOM 4 O ILE A 1 2.213 -7.396 4.335 1.00 0.00 O ATOM 5 CB ILE A 1 1.776 -10.244 2.855 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.533 -10.106 3.745 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.119 -11.711 2.650 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.222 -8.807 3.556 1.00 0.00 C ATOM 0 H1 ILE A 1 2.801 -10.852 5.017 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.293 -10.041 4.976 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.901 -9.233 5.516 1.00 0.00 H new ATOM 0 HA ILE A 1 3.868 -9.729 2.862 1.00 0.00 H new ATOM 0 HB ILE A 1 1.546 -9.794 1.889 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.141 -10.938 3.541 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.836 -10.189 4.789 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.259 -12.230 2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.966 -11.795 1.969 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.378 -12.161 3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.086 -8.788 4.221 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.434 -7.968 3.789 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.558 -8.729 2.522 1.00 0.00 H new ATOM 22 N CYS A 2 3.152 -7.379 2.289 1.00 0.00 N ATOM 23 CA CYS A 2 2.988 -5.942 2.101 1.00 0.00 C ATOM 24 C CYS A 2 1.511 -5.565 2.173 1.00 0.00 C ATOM 25 O CYS A 2 0.653 -6.252 1.612 1.00 0.00 O ATOM 26 CB CYS A 2 3.585 -5.520 0.759 1.00 0.00 C ATOM 27 SG CYS A 2 5.248 -6.203 0.450 1.00 0.00 S ATOM 0 H CYS A 2 3.598 -7.858 1.506 1.00 0.00 H new ATOM 0 HA CYS A 2 3.515 -5.418 2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.917 -5.837 -0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.636 -4.432 0.720 1.00 0.00 H new ATOM 32 N ILE A 3 1.211 -4.474 2.867 1.00 0.00 N ATOM 33 CA ILE A 3 -0.165 -4.034 3.004 1.00 0.00 C ATOM 34 C ILE A 3 -0.665 -3.386 1.726 1.00 0.00 C ATOM 35 O ILE A 3 -0.466 -2.194 1.497 1.00 0.00 O ATOM 36 CB ILE A 3 -0.344 -3.064 4.177 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.840 -2.103 4.257 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.506 -3.834 5.479 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.612 -0.929 5.186 1.00 0.00 C ATOM 0 H ILE A 3 1.897 -3.885 3.338 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.757 -4.927 3.206 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.248 -2.478 4.013 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.720 -2.653 4.590 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.059 -1.727 3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.632 -3.132 6.303 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.383 -4.479 5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.381 -4.444 5.654 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.496 -0.291 5.190 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.248 -0.355 4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.424 -1.295 6.195 1.00 0.00 H new ATOM 51 N PHE A 4 -1.316 -4.191 0.900 1.00 0.00 N ATOM 52 CA PHE A 4 -1.857 -3.717 -0.368 1.00 0.00 C ATOM 53 C PHE A 4 -2.688 -2.456 -0.152 1.00 0.00 C ATOM 54 O PHE A 4 -3.808 -2.514 0.355 1.00 0.00 O ATOM 55 CB PHE A 4 -2.706 -4.814 -1.017 1.00 0.00 C ATOM 56 CG PHE A 4 -3.212 -4.468 -2.391 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.394 -3.826 -3.309 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.506 -4.791 -2.765 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.858 -3.515 -4.573 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.976 -4.483 -4.028 1.00 0.00 C ATOM 61 CZ PHE A 4 -4.151 -3.843 -4.932 1.00 0.00 C ATOM 0 H PHE A 4 -1.484 -5.180 1.085 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.030 -3.473 -1.035 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.114 -5.727 -1.079 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.558 -5.029 -0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.383 -3.566 -3.033 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.156 -5.290 -2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.211 -3.016 -5.279 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.986 -4.742 -4.307 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.516 -3.599 -5.919 1.00 0.00 H new ATOM 71 N CYS A 5 -2.117 -1.319 -0.532 1.00 0.00 N ATOM 72 CA CYS A 5 -2.783 -0.032 -0.378 1.00 0.00 C ATOM 73 C CYS A 5 -3.642 0.287 -1.592 1.00 0.00 C ATOM 74 O CYS A 5 -3.300 1.152 -2.399 1.00 0.00 O ATOM 75 CB CYS A 5 -1.751 1.076 -0.157 1.00 0.00 C ATOM 76 SG CYS A 5 -0.772 0.899 1.373 1.00 0.00 S ATOM 0 H CYS A 5 -1.189 -1.263 -0.951 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.434 -0.090 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.071 1.098 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.266 2.037 -0.136 1.00 0.00 H new ATOM 81 N CYS A 6 -4.755 -0.421 -1.717 1.00 0.00 N ATOM 82 CA CYS A 6 -5.662 -0.214 -2.836 1.00 0.00 C ATOM 83 C CYS A 6 -6.599 0.953 -2.564 1.00 0.00 C ATOM 84 O CYS A 6 -7.822 0.808 -2.573 1.00 0.00 O ATOM 85 CB CYS A 6 -6.456 -1.486 -3.137 1.00 0.00 C ATOM 86 SG CYS A 6 -7.212 -1.519 -4.796 1.00 0.00 S ATOM 0 H CYS A 6 -5.051 -1.142 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.063 0.028 -3.714 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.795 -2.347 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.242 -1.596 -2.390 1.00 0.00 H new ATOM 91 N GLY A 7 -6.004 2.113 -2.326 1.00 0.00 N ATOM 92 CA GLY A 7 -6.770 3.315 -2.054 1.00 0.00 C ATOM 93 C GLY A 7 -7.690 3.169 -0.858 1.00 0.00 C ATOM 94 O GLY A 7 -8.814 3.675 -0.869 1.00 0.00 O ATOM 0 H GLY A 7 -4.993 2.245 -2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.085 4.145 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.362 3.569 -2.933 1.00 0.00 H new ATOM 98 N CYS A 8 -7.218 2.484 0.179 1.00 0.00 N ATOM 99 CA CYS A 8 -8.017 2.286 1.385 1.00 0.00 C ATOM 100 C CYS A 8 -7.998 3.514 2.249 1.00 0.00 C ATOM 101 O CYS A 8 -9.026 3.990 2.733 1.00 0.00 O ATOM 102 CB CYS A 8 -7.459 1.138 2.249 1.00 0.00 C ATOM 103 SG CYS A 8 -5.931 1.551 3.206 1.00 0.00 S ATOM 0 H CYS A 8 -6.291 2.058 0.210 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.027 2.057 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.233 0.821 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.245 0.287 1.602 1.00 0.00 H new ATOM 108 N CYS A 9 -6.788 3.938 2.523 1.00 0.00 N ATOM 109 CA CYS A 9 -6.544 5.016 3.427 1.00 0.00 C ATOM 110 C CYS A 9 -5.626 6.077 2.822 1.00 0.00 C ATOM 111 O CYS A 9 -5.984 7.253 2.745 1.00 0.00 O ATOM 112 CB CYS A 9 -5.930 4.351 4.648 1.00 0.00 C ATOM 113 SG CYS A 9 -6.541 2.627 4.886 1.00 0.00 S ATOM 0 H CYS A 9 -5.943 3.536 2.117 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.456 5.560 3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.845 4.339 4.545 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.160 4.941 5.535 1.00 0.00 H new ATOM 118 N HIS A 10 -4.441 5.649 2.397 1.00 0.00 N ATOM 119 CA HIS A 10 -3.466 6.554 1.800 1.00 0.00 C ATOM 120 C HIS A 10 -3.872 6.940 0.376 1.00 0.00 C ATOM 121 O HIS A 10 -5.041 7.224 0.112 1.00 0.00 O ATOM 122 CB HIS A 10 -2.076 5.909 1.803 1.00 0.00 C ATOM 123 CG HIS A 10 -1.518 5.675 3.175 1.00 0.00 C ATOM 124 ND1 HIS A 10 -0.289 5.089 3.394 1.00 0.00 N ATOM 125 CD2 HIS A 10 -2.021 5.954 4.402 1.00 0.00 C ATOM 126 CE1 HIS A 10 -0.061 5.017 4.693 1.00 0.00 C ATOM 127 NE2 HIS A 10 -1.096 5.536 5.327 1.00 0.00 N ATOM 0 H HIS A 10 -4.133 4.678 2.456 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.435 7.464 2.399 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.127 4.957 1.275 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.389 6.546 1.246 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.973 6.419 4.613 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.822 4.604 5.157 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.193 5.614 6.339 1.00 0.00 H new ATOM 136 N ARG A 11 -2.901 6.951 -0.536 1.00 0.00 N ATOM 137 CA ARG A 11 -3.155 7.304 -1.928 1.00 0.00 C ATOM 138 C ARG A 11 -4.194 6.376 -2.548 1.00 0.00 C ATOM 139 O ARG A 11 -4.235 5.183 -2.247 1.00 0.00 O ATOM 140 CB ARG A 11 -1.856 7.244 -2.734 1.00 0.00 C ATOM 141 CG ARG A 11 -0.752 8.133 -2.182 1.00 0.00 C ATOM 142 CD ARG A 11 -1.150 9.601 -2.203 1.00 0.00 C ATOM 143 NE ARG A 11 -0.100 10.460 -1.661 1.00 0.00 N ATOM 144 CZ ARG A 11 -0.202 11.783 -1.571 1.00 0.00 C ATOM 145 NH1 ARG A 11 -1.300 12.398 -1.986 1.00 0.00 N ATOM 146 NH2 ARG A 11 0.797 12.493 -1.064 1.00 0.00 N ATOM 0 H ARG A 11 -1.929 6.718 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.546 8.321 -1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.502 6.213 -2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.064 7.535 -3.764 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.520 7.833 -1.160 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.156 7.993 -2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.372 9.902 -3.227 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.064 9.737 -1.625 1.00 0.00 H new ATOM 0 HE ARG A 11 0.760 10.020 -1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.071 11.857 -2.376 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.374 13.413 -1.915 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.644 12.024 -0.743 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.718 13.508 -0.995 1.00 0.00 H new ATOM 160 N SER A 12 -5.031 6.934 -3.418 1.00 0.00 N ATOM 161 CA SER A 12 -6.070 6.162 -4.087 1.00 0.00 C ATOM 162 C SER A 12 -5.459 5.041 -4.918 1.00 0.00 C ATOM 163 O SER A 12 -6.043 3.966 -5.056 1.00 0.00 O ATOM 164 CB SER A 12 -6.918 7.072 -4.978 1.00 0.00 C ATOM 165 OG SER A 12 -7.555 8.082 -4.215 1.00 0.00 O ATOM 0 H SER A 12 -5.009 7.921 -3.676 1.00 0.00 H new ATOM 0 HA SER A 12 -6.709 5.718 -3.324 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.288 7.530 -5.740 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.668 6.478 -5.500 1.00 0.00 H new ATOM 0 HG SER A 12 -8.089 8.651 -4.807 1.00 0.00 H new ATOM 171 N LYS A 13 -4.279 5.304 -5.472 1.00 0.00 N ATOM 172 CA LYS A 13 -3.583 4.319 -6.294 1.00 0.00 C ATOM 173 C LYS A 13 -3.363 3.022 -5.519 1.00 0.00 C ATOM 174 O LYS A 13 -2.815 3.031 -4.417 1.00 0.00 O ATOM 175 CB LYS A 13 -2.240 4.876 -6.766 1.00 0.00 C ATOM 176 CG LYS A 13 -2.367 6.135 -7.610 1.00 0.00 C ATOM 177 CD LYS A 13 -1.010 6.662 -8.060 1.00 0.00 C ATOM 178 CE LYS A 13 -0.203 7.235 -6.902 1.00 0.00 C ATOM 179 NZ LYS A 13 0.197 6.191 -5.918 1.00 0.00 N ATOM 0 H LYS A 13 -3.785 6.190 -5.367 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.205 4.103 -7.163 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.620 5.093 -5.896 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.722 4.111 -7.345 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.982 5.924 -8.485 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.883 6.905 -7.036 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.446 5.856 -8.530 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.154 7.433 -8.817 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.690 7.724 -7.292 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.791 8.001 -6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.144 6.408 -5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.486 6.173 -5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.213 5.262 -6.385 1.00 0.00 H new ATOM 193 N CYS A 14 -3.800 1.911 -6.104 1.00 0.00 N ATOM 194 CA CYS A 14 -3.657 0.605 -5.469 1.00 0.00 C ATOM 195 C CYS A 14 -2.242 0.060 -5.638 1.00 0.00 C ATOM 196 O CYS A 14 -1.691 0.066 -6.739 1.00 0.00 O ATOM 197 CB CYS A 14 -4.679 -0.378 -6.048 1.00 0.00 C ATOM 198 SG CYS A 14 -6.413 0.098 -5.739 1.00 0.00 S ATOM 0 H CYS A 14 -4.256 1.889 -7.016 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.844 0.725 -4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.521 -0.461 -7.123 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.501 -1.366 -5.622 1.00 0.00 H new ATOM 203 N GLY A 15 -1.660 -0.414 -4.537 1.00 0.00 N ATOM 204 CA GLY A 15 -0.315 -0.958 -4.586 1.00 0.00 C ATOM 205 C GLY A 15 0.162 -1.434 -3.229 1.00 0.00 C ATOM 206 O GLY A 15 0.027 -0.724 -2.233 1.00 0.00 O ATOM 0 H GLY A 15 -2.096 -0.430 -3.615 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.287 -1.789 -5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.369 -0.197 -4.963 1.00 0.00 H new ATOM 210 N MET A 16 0.719 -2.643 -3.191 1.00 0.00 N ATOM 211 CA MET A 16 1.216 -3.222 -1.947 1.00 0.00 C ATOM 212 C MET A 16 2.194 -2.276 -1.256 1.00 0.00 C ATOM 213 O MET A 16 3.108 -1.746 -1.888 1.00 0.00 O ATOM 214 CB MET A 16 1.893 -4.565 -2.231 1.00 0.00 C ATOM 215 CG MET A 16 0.984 -5.563 -2.931 1.00 0.00 C ATOM 216 SD MET A 16 1.834 -7.088 -3.389 1.00 0.00 S ATOM 217 CE MET A 16 2.280 -7.734 -1.779 1.00 0.00 C ATOM 0 H MET A 16 0.837 -3.240 -4.009 1.00 0.00 H new ATOM 0 HA MET A 16 0.369 -3.381 -1.280 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.776 -4.395 -2.847 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.238 -4.996 -1.291 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.145 -5.803 -2.278 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.568 -5.102 -3.827 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.239 -8.823 -1.800 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.291 -7.414 -1.526 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.582 -7.359 -1.030 1.00 0.00 H new ATOM 227 N CYS A 17 1.997 -2.072 0.045 1.00 0.00 N ATOM 228 CA CYS A 17 2.866 -1.193 0.817 1.00 0.00 C ATOM 229 C CYS A 17 3.817 -2.011 1.681 1.00 0.00 C ATOM 230 O CYS A 17 3.525 -2.311 2.840 1.00 0.00 O ATOM 231 CB CYS A 17 2.038 -0.239 1.681 1.00 0.00 C ATOM 232 SG CYS A 17 1.153 1.049 0.740 1.00 0.00 S ATOM 0 H CYS A 17 1.245 -2.503 0.583 1.00 0.00 H new ATOM 0 HA CYS A 17 3.458 -0.597 0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.312 -0.820 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.697 0.243 2.403 1.00 0.00 H new ATOM 237 N CYS A 18 4.948 -2.377 1.095 1.00 0.00 N ATOM 238 CA CYS A 18 5.952 -3.172 1.784 1.00 0.00 C ATOM 239 C CYS A 18 6.674 -2.363 2.852 1.00 0.00 C ATOM 240 O CYS A 18 6.699 -1.132 2.812 1.00 0.00 O ATOM 241 CB CYS A 18 6.968 -3.728 0.782 1.00 0.00 C ATOM 242 SG CYS A 18 6.221 -4.726 -0.545 1.00 0.00 S ATOM 0 H CYS A 18 5.194 -2.133 0.136 1.00 0.00 H new ATOM 0 HA CYS A 18 5.436 -3.997 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.515 -2.898 0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.695 -4.338 1.317 1.00 0.00 H new ATOM 247 N LYS A 19 7.265 -3.090 3.789 1.00 0.00 N ATOM 248 CA LYS A 19 8.029 -2.515 4.895 1.00 0.00 C ATOM 249 C LYS A 19 8.727 -1.217 4.496 1.00 0.00 C ATOM 250 O LYS A 19 9.336 -1.129 3.430 1.00 0.00 O ATOM 251 CB LYS A 19 9.069 -3.539 5.338 1.00 0.00 C ATOM 252 CG LYS A 19 9.724 -4.228 4.155 1.00 0.00 C ATOM 253 CD LYS A 19 10.724 -5.286 4.575 1.00 0.00 C ATOM 254 CE LYS A 19 11.078 -6.181 3.399 1.00 0.00 C ATOM 255 NZ LYS A 19 9.984 -7.140 3.081 1.00 0.00 N ATOM 0 H LYS A 19 7.229 -4.109 3.806 1.00 0.00 H new ATOM 0 HA LYS A 19 7.341 -2.276 5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.833 -3.045 5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.595 -4.285 5.976 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.954 -4.687 3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.227 -3.483 3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.625 -4.810 4.961 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.309 -5.886 5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.286 -5.565 2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.990 -6.733 3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.335 -7.860 2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.663 -7.603 3.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.189 -6.628 2.648 1.00 0.00 H new ATOM 269 N THR A 20 8.637 -0.214 5.366 1.00 0.00 N ATOM 270 CA THR A 20 9.261 1.078 5.113 1.00 0.00 C ATOM 271 C THR A 20 10.777 0.943 5.007 1.00 0.00 C ATOM 272 O THR A 20 11.357 0.172 5.800 1.00 0.00 O ATOM 273 CB THR A 20 8.919 2.092 6.222 1.00 0.00 C ATOM 274 OG1 THR A 20 7.499 2.254 6.317 1.00 0.00 O ATOM 275 CG2 THR A 20 9.570 3.441 5.949 1.00 0.00 C ATOM 276 OXT THR A 20 11.371 1.608 4.134 1.00 0.00 O ATOM 0 H THR A 20 8.137 -0.273 6.253 1.00 0.00 H new ATOM 0 HA THR A 20 8.866 1.443 4.165 1.00 0.00 H new ATOM 0 HB THR A 20 9.306 1.706 7.165 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.290 2.899 7.025 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.312 4.138 6.747 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.653 3.321 5.908 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.212 3.832 4.997 1.00 0.00 H new