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+ 180:sc= -0.511 (180deg=-0.511) USER MOD Single : A 10 HIS : no HD1:sc= -0.246 K(o=-0.25,f=-1.5) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= -0.0367 (180deg=-0.23) USER MOD Single : A 16 MET CE :methyl -154:sc= -0.274 (180deg=-1.21) USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0332) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.845 -10.585 2.909 1.00 0.00 N ATOM 2 CA ILE A 1 4.330 -9.833 1.736 1.00 0.00 C ATOM 3 C ILE A 1 3.725 -8.500 2.161 1.00 0.00 C ATOM 4 O ILE A 1 3.021 -8.419 3.170 1.00 0.00 O ATOM 5 CB ILE A 1 3.268 -10.647 0.969 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.087 -10.983 1.883 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.888 -11.916 0.402 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.967 -11.727 1.186 1.00 0.00 C ATOM 0 H1 ILE A 1 5.251 -11.488 2.591 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.579 -10.024 3.386 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.066 -10.770 3.572 1.00 0.00 H new ATOM 0 HA ILE A 1 5.180 -9.649 1.079 1.00 0.00 H new ATOM 0 HB ILE A 1 2.896 -10.044 0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.446 -11.585 2.718 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.690 -10.059 2.303 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.129 -12.482 -0.137 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.697 -11.653 -0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.283 -12.523 1.216 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.167 -11.930 1.898 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.580 -11.119 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.347 -12.669 0.790 1.00 0.00 H new ATOM 22 N CYS A 2 4.004 -7.456 1.388 1.00 0.00 N ATOM 23 CA CYS A 2 3.489 -6.125 1.684 1.00 0.00 C ATOM 24 C CYS A 2 1.958 -6.130 1.665 1.00 0.00 C ATOM 25 O CYS A 2 1.329 -6.717 0.779 1.00 0.00 O ATOM 26 CB CYS A 2 4.054 -5.113 0.687 1.00 0.00 C ATOM 27 SG CYS A 2 5.876 -5.140 0.577 1.00 0.00 S ATOM 0 H CYS A 2 4.585 -7.506 0.551 1.00 0.00 H new ATOM 0 HA CYS A 2 3.808 -5.832 2.684 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.635 -5.314 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.730 -4.113 0.974 1.00 0.00 H new ATOM 32 N ILE A 3 1.359 -5.492 2.663 1.00 0.00 N ATOM 33 CA ILE A 3 -0.091 -5.454 2.773 1.00 0.00 C ATOM 34 C ILE A 3 -0.724 -4.562 1.717 1.00 0.00 C ATOM 35 O ILE A 3 -0.819 -3.347 1.886 1.00 0.00 O ATOM 36 CB ILE A 3 -0.547 -5.002 4.174 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.171 -3.714 4.591 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.301 -6.110 5.189 1.00 0.00 C ATOM 39 CD1 ILE A 3 -0.252 -3.191 5.947 1.00 0.00 C ATOM 0 H ILE A 3 1.854 -4.996 3.404 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.432 -6.476 2.607 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.616 -4.794 4.140 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.246 -3.895 4.601 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.016 -2.946 3.841 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.627 -5.779 6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.862 -6.999 4.901 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.763 -6.346 5.219 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.299 -2.278 6.173 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.321 -2.977 5.937 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.039 -3.941 6.709 1.00 0.00 H new ATOM 51 N PHE A 4 -1.163 -5.192 0.632 1.00 0.00 N ATOM 52 CA PHE A 4 -1.813 -4.490 -0.475 1.00 0.00 C ATOM 53 C PHE A 4 -2.826 -3.480 0.066 1.00 0.00 C ATOM 54 O PHE A 4 -3.976 -3.821 0.341 1.00 0.00 O ATOM 55 CB PHE A 4 -2.506 -5.514 -1.383 1.00 0.00 C ATOM 56 CG PHE A 4 -2.879 -4.995 -2.743 1.00 0.00 C ATOM 57 CD1 PHE A 4 -1.982 -4.247 -3.490 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.125 -5.273 -3.284 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.322 -3.784 -4.747 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.469 -4.815 -4.541 1.00 0.00 C ATOM 61 CZ PHE A 4 -3.566 -4.069 -5.273 1.00 0.00 C ATOM 0 H PHE A 4 -1.080 -6.199 0.493 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.066 -3.947 -1.053 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.849 -6.375 -1.505 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.408 -5.870 -0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.006 -4.024 -3.085 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.835 -5.855 -2.716 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.615 -3.200 -5.317 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.443 -5.040 -4.951 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.833 -3.709 -6.256 1.00 0.00 H new ATOM 71 N CYS A 5 -2.372 -2.239 0.239 1.00 0.00 N ATOM 72 CA CYS A 5 -3.212 -1.173 0.776 1.00 0.00 C ATOM 73 C CYS A 5 -3.915 -0.392 -0.328 1.00 0.00 C ATOM 74 O CYS A 5 -3.270 0.205 -1.187 1.00 0.00 O ATOM 75 CB CYS A 5 -2.370 -0.234 1.647 1.00 0.00 C ATOM 76 SG CYS A 5 -0.798 0.284 0.880 1.00 0.00 S ATOM 0 H CYS A 5 -1.421 -1.948 0.013 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.987 -1.634 1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.958 0.654 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.154 -0.730 2.593 1.00 0.00 H new ATOM 81 N CYS A 6 -5.243 -0.395 -0.292 1.00 0.00 N ATOM 82 CA CYS A 6 -6.037 0.315 -1.286 1.00 0.00 C ATOM 83 C CYS A 6 -6.305 1.756 -0.868 1.00 0.00 C ATOM 84 O CYS A 6 -7.448 2.145 -0.622 1.00 0.00 O ATOM 85 CB CYS A 6 -7.347 -0.424 -1.556 1.00 0.00 C ATOM 86 SG CYS A 6 -7.134 -1.992 -2.462 1.00 0.00 S ATOM 0 H CYS A 6 -5.792 -0.882 0.416 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.459 0.345 -2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.841 -0.628 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.010 0.227 -2.126 1.00 0.00 H new ATOM 91 N GLY A 7 -5.239 2.545 -0.803 1.00 0.00 N ATOM 92 CA GLY A 7 -5.362 3.942 -0.430 1.00 0.00 C ATOM 93 C GLY A 7 -5.743 4.143 1.022 1.00 0.00 C ATOM 94 O GLY A 7 -6.650 4.917 1.329 1.00 0.00 O ATOM 0 H GLY A 7 -4.286 2.240 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.416 4.447 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.112 4.416 -1.064 1.00 0.00 H new ATOM 98 N CYS A 8 -5.047 3.454 1.921 1.00 0.00 N ATOM 99 CA CYS A 8 -5.319 3.577 3.348 1.00 0.00 C ATOM 100 C CYS A 8 -4.983 4.959 3.833 1.00 0.00 C ATOM 101 O CYS A 8 -5.736 5.597 4.569 1.00 0.00 O ATOM 102 CB CYS A 8 -4.449 2.608 4.168 1.00 0.00 C ATOM 103 SG CYS A 8 -2.671 3.095 4.317 1.00 0.00 S ATOM 0 H CYS A 8 -4.294 2.807 1.688 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.378 3.354 3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.872 2.521 5.169 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.503 1.619 3.712 1.00 0.00 H new ATOM 108 N CYS A 9 -3.777 5.344 3.492 1.00 0.00 N ATOM 109 CA CYS A 9 -3.209 6.570 3.952 1.00 0.00 C ATOM 110 C CYS A 9 -2.649 7.414 2.807 1.00 0.00 C ATOM 111 O CYS A 9 -2.986 8.589 2.666 1.00 0.00 O ATOM 112 CB CYS A 9 -2.131 6.137 4.933 1.00 0.00 C ATOM 113 SG CYS A 9 -2.563 4.564 5.794 1.00 0.00 S ATOM 0 H CYS A 9 -3.164 4.804 2.882 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.951 7.218 4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.188 6.011 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.978 6.923 5.672 1.00 0.00 H new ATOM 118 N HIS A 10 -1.792 6.802 1.992 1.00 0.00 N ATOM 119 CA HIS A 10 -1.182 7.493 0.860 1.00 0.00 C ATOM 120 C HIS A 10 -2.194 7.701 -0.269 1.00 0.00 C ATOM 121 O HIS A 10 -3.365 7.981 -0.018 1.00 0.00 O ATOM 122 CB HIS A 10 0.028 6.704 0.353 1.00 0.00 C ATOM 123 CG HIS A 10 1.140 6.603 1.352 1.00 0.00 C ATOM 124 ND1 HIS A 10 0.984 6.034 2.599 1.00 0.00 N ATOM 125 CD2 HIS A 10 2.434 6.998 1.281 1.00 0.00 C ATOM 126 CE1 HIS A 10 2.132 6.085 3.252 1.00 0.00 C ATOM 127 NE2 HIS A 10 3.027 6.665 2.473 1.00 0.00 N ATOM 0 H HIS A 10 -1.505 5.829 2.095 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.850 8.475 1.198 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.293 5.700 0.077 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.406 7.178 -0.553 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.910 7.484 0.442 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.308 5.716 4.251 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.002 6.838 2.718 1.00 0.00 H new ATOM 136 N ARG A 11 -1.733 7.563 -1.512 1.00 0.00 N ATOM 137 CA ARG A 11 -2.597 7.738 -2.676 1.00 0.00 C ATOM 138 C ARG A 11 -3.747 6.738 -2.661 1.00 0.00 C ATOM 139 O ARG A 11 -3.604 5.621 -2.164 1.00 0.00 O ATOM 140 CB ARG A 11 -1.790 7.585 -3.967 1.00 0.00 C ATOM 141 CG ARG A 11 -0.683 8.615 -4.118 1.00 0.00 C ATOM 142 CD ARG A 11 0.042 8.463 -5.447 1.00 0.00 C ATOM 143 NE ARG A 11 1.082 9.473 -5.625 1.00 0.00 N ATOM 144 CZ ARG A 11 0.842 10.780 -5.701 1.00 0.00 C ATOM 145 NH1 ARG A 11 -0.402 11.238 -5.632 1.00 0.00 N ATOM 146 NH2 ARG A 11 1.848 11.631 -5.851 1.00 0.00 N ATOM 0 H ARG A 11 -0.766 7.330 -1.737 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.015 8.744 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.353 6.587 -3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.465 7.662 -4.819 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.105 9.617 -4.045 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.029 8.508 -3.300 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.488 7.470 -5.504 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.678 8.537 -6.262 1.00 0.00 H new ATOM 0 HE ARG A 11 2.050 9.158 -5.695 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.180 10.587 -5.520 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.580 12.241 -5.691 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.805 11.284 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.664 12.633 -5.909 1.00 0.00 H new ATOM 160 N SER A 12 -4.886 7.150 -3.211 1.00 0.00 N ATOM 161 CA SER A 12 -6.069 6.298 -3.266 1.00 0.00 C ATOM 162 C SER A 12 -5.757 4.992 -3.984 1.00 0.00 C ATOM 163 O SER A 12 -6.327 3.947 -3.669 1.00 0.00 O ATOM 164 CB SER A 12 -7.214 7.025 -3.973 1.00 0.00 C ATOM 165 OG SER A 12 -8.365 6.202 -4.059 1.00 0.00 O ATOM 0 H SER A 12 -5.014 8.073 -3.626 1.00 0.00 H new ATOM 0 HA SER A 12 -6.373 6.068 -2.245 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.457 7.940 -3.432 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.899 7.320 -4.974 1.00 0.00 H new ATOM 0 HG SER A 12 -9.083 6.690 -4.514 1.00 0.00 H new ATOM 171 N LYS A 13 -4.851 5.065 -4.953 1.00 0.00 N ATOM 172 CA LYS A 13 -4.457 3.889 -5.723 1.00 0.00 C ATOM 173 C LYS A 13 -3.989 2.765 -4.801 1.00 0.00 C ATOM 174 O LYS A 13 -3.164 2.981 -3.913 1.00 0.00 O ATOM 175 CB LYS A 13 -3.348 4.247 -6.716 1.00 0.00 C ATOM 176 CG LYS A 13 -2.093 4.801 -6.057 1.00 0.00 C ATOM 177 CD LYS A 13 -0.996 5.074 -7.076 1.00 0.00 C ATOM 178 CE LYS A 13 -0.540 3.798 -7.765 1.00 0.00 C ATOM 179 NZ LYS A 13 0.010 2.808 -6.798 1.00 0.00 N ATOM 0 H LYS A 13 -4.375 5.925 -5.224 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.329 3.541 -6.276 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.085 3.358 -7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.730 4.982 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.336 5.723 -5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.730 4.093 -5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.360 5.781 -7.822 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.147 5.543 -6.580 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.380 3.355 -8.300 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.220 4.039 -8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.506 2.055 -7.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.676 3.283 -6.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.768 2.393 -6.246 1.00 0.00 H new ATOM 193 N CYS A 14 -4.526 1.568 -5.015 1.00 0.00 N ATOM 194 CA CYS A 14 -4.166 0.412 -4.202 1.00 0.00 C ATOM 195 C CYS A 14 -2.758 -0.063 -4.543 1.00 0.00 C ATOM 196 O CYS A 14 -2.336 -0.002 -5.699 1.00 0.00 O ATOM 197 CB CYS A 14 -5.173 -0.722 -4.409 1.00 0.00 C ATOM 198 SG CYS A 14 -5.189 -1.952 -3.064 1.00 0.00 S ATOM 0 H CYS A 14 -5.212 1.373 -5.744 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.187 0.709 -3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.171 -0.295 -4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.947 -1.228 -5.348 1.00 0.00 H new ATOM 203 N GLY A 15 -2.033 -0.531 -3.532 1.00 0.00 N ATOM 204 CA GLY A 15 -0.679 -1.000 -3.746 1.00 0.00 C ATOM 205 C GLY A 15 -0.117 -1.647 -2.504 1.00 0.00 C ATOM 206 O GLY A 15 -0.379 -1.190 -1.398 1.00 0.00 O ATOM 0 H GLY A 15 -2.361 -0.593 -2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.666 -1.715 -4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.045 -0.164 -4.041 1.00 0.00 H new ATOM 210 N MET A 16 0.647 -2.716 -2.680 1.00 0.00 N ATOM 211 CA MET A 16 1.229 -3.421 -1.550 1.00 0.00 C ATOM 212 C MET A 16 1.955 -2.451 -0.617 1.00 0.00 C ATOM 213 O MET A 16 2.830 -1.699 -1.048 1.00 0.00 O ATOM 214 CB MET A 16 2.183 -4.512 -2.043 1.00 0.00 C ATOM 215 CG MET A 16 3.263 -4.009 -2.990 1.00 0.00 C ATOM 216 SD MET A 16 2.646 -3.670 -4.652 1.00 0.00 S ATOM 217 CE MET A 16 2.034 -5.284 -5.128 1.00 0.00 C ATOM 0 H MET A 16 0.877 -3.112 -3.592 1.00 0.00 H new ATOM 0 HA MET A 16 0.424 -3.890 -0.985 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.659 -4.980 -1.182 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.604 -5.286 -2.547 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.703 -3.100 -2.580 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.060 -4.750 -3.049 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.054 -5.375 -6.214 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.664 -6.057 -4.688 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.011 -5.404 -4.772 1.00 0.00 H new ATOM 227 N CYS A 17 1.589 -2.475 0.667 1.00 0.00 N ATOM 228 CA CYS A 17 2.213 -1.599 1.655 1.00 0.00 C ATOM 229 C CYS A 17 3.387 -2.305 2.318 1.00 0.00 C ATOM 230 O CYS A 17 3.207 -3.283 3.046 1.00 0.00 O ATOM 231 CB CYS A 17 1.193 -1.157 2.712 1.00 0.00 C ATOM 232 SG CYS A 17 0.482 0.505 2.445 1.00 0.00 S ATOM 0 H CYS A 17 0.867 -3.089 1.043 1.00 0.00 H new ATOM 0 HA CYS A 17 2.581 -0.711 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.381 -1.884 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.673 -1.178 3.691 1.00 0.00 H new ATOM 237 N CYS A 18 4.589 -1.813 2.052 1.00 0.00 N ATOM 238 CA CYS A 18 5.799 -2.401 2.608 1.00 0.00 C ATOM 239 C CYS A 18 6.274 -1.626 3.829 1.00 0.00 C ATOM 240 O CYS A 18 7.433 -1.218 3.911 1.00 0.00 O ATOM 241 CB CYS A 18 6.889 -2.436 1.541 1.00 0.00 C ATOM 242 SG CYS A 18 6.382 -3.259 -0.006 1.00 0.00 S ATOM 0 H CYS A 18 4.752 -1.005 1.452 1.00 0.00 H new ATOM 0 HA CYS A 18 5.576 -3.419 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.195 -1.415 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.762 -2.948 1.944 1.00 0.00 H new ATOM 247 N LYS A 19 5.365 -1.424 4.769 1.00 0.00 N ATOM 248 CA LYS A 19 5.675 -0.691 5.989 1.00 0.00 C ATOM 249 C LYS A 19 5.680 -1.616 7.201 1.00 0.00 C ATOM 250 O LYS A 19 4.953 -1.396 8.171 1.00 0.00 O ATOM 251 CB LYS A 19 4.685 0.462 6.192 1.00 0.00 C ATOM 252 CG LYS A 19 4.796 1.560 5.139 1.00 0.00 C ATOM 253 CD LYS A 19 4.379 1.067 3.759 1.00 0.00 C ATOM 254 CE LYS A 19 4.736 2.069 2.674 1.00 0.00 C ATOM 255 NZ LYS A 19 4.065 3.382 2.884 1.00 0.00 N ATOM 0 H LYS A 19 4.403 -1.758 4.711 1.00 0.00 H new ATOM 0 HA LYS A 19 6.676 -0.272 5.884 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.670 0.064 6.183 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.847 0.899 7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.170 2.404 5.427 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.823 1.923 5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.866 0.115 3.550 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.304 0.885 3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.816 2.213 2.655 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.451 1.667 1.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.267 4.008 2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.038 3.238 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.421 3.818 3.759 1.00 0.00 H new ATOM 269 N THR A 20 6.509 -2.650 7.132 1.00 0.00 N ATOM 270 CA THR A 20 6.624 -3.618 8.217 1.00 0.00 C ATOM 271 C THR A 20 7.116 -2.953 9.499 1.00 0.00 C ATOM 272 O THR A 20 6.757 -3.439 10.592 1.00 0.00 O ATOM 273 CB THR A 20 7.583 -4.765 7.846 1.00 0.00 C ATOM 274 OG1 THR A 20 7.705 -5.679 8.944 1.00 0.00 O ATOM 275 CG2 THR A 20 8.957 -4.224 7.475 1.00 0.00 C ATOM 276 OXT THR A 20 7.859 -1.954 9.399 1.00 0.00 O ATOM 0 H THR A 20 7.114 -2.841 6.333 1.00 0.00 H new ATOM 0 HA THR A 20 5.627 -4.026 8.383 1.00 0.00 H new ATOM 0 HB THR A 20 7.170 -5.288 6.983 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.315 -6.406 8.699 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.617 -5.052 7.217 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.865 -3.553 6.621 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.374 -3.678 8.322 1.00 0.00 H new