USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -177:sc= 0.775 (180deg=0.771) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.23 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 7.003 -6.850 2.188 1.00 0.00 N ATOM 11 CA LEU A 2 6.076 -7.709 1.433 1.00 0.00 C ATOM 12 C LEU A 2 6.063 -7.378 -0.078 1.00 0.00 C ATOM 13 O LEU A 2 6.214 -6.205 -0.442 1.00 0.00 O ATOM 14 CB LEU A 2 4.650 -7.567 2.007 1.00 0.00 C ATOM 15 CG LEU A 2 4.442 -8.157 3.413 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.048 -7.783 3.914 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.560 -9.683 3.425 1.00 0.00 C ATOM 0 HA LEU A 2 6.425 -8.736 1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.391 -6.508 2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.952 -8.049 1.323 1.00 0.00 H new ATOM 0 HG LEU A 2 5.221 -7.747 4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.896 -8.199 4.910 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.955 -6.698 3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.297 -8.185 3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.406 -10.052 4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.806 -10.111 2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.552 -9.974 3.080 1.00 0.00 H new ATOM 29 N PRO A 3 5.807 -8.364 -0.964 1.00 0.00 N ATOM 30 CA PRO A 3 5.460 -8.121 -2.366 1.00 0.00 C ATOM 31 C PRO A 3 4.225 -7.218 -2.491 1.00 0.00 C ATOM 32 O PRO A 3 3.273 -7.363 -1.718 1.00 0.00 O ATOM 33 CB PRO A 3 5.191 -9.504 -2.980 1.00 0.00 C ATOM 34 CG PRO A 3 5.955 -10.459 -2.066 1.00 0.00 C ATOM 35 CD PRO A 3 5.827 -9.795 -0.697 1.00 0.00 C ATOM 0 HA PRO A 3 6.267 -7.602 -2.884 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.126 -9.734 -2.999 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.548 -9.562 -4.008 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.521 -11.459 -2.072 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.997 -10.562 -2.369 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.916 -10.113 -0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.663 -10.063 -0.050 1.00 0.00 H new ATOM 43 N ARG A 4 4.196 -6.312 -3.479 1.00 0.00 N ATOM 44 CA ARG A 4 3.153 -5.267 -3.571 1.00 0.00 C ATOM 45 C ARG A 4 1.727 -5.822 -3.667 1.00 0.00 C ATOM 46 O ARG A 4 0.821 -5.262 -3.059 1.00 0.00 O ATOM 47 CB ARG A 4 3.504 -4.223 -4.652 1.00 0.00 C ATOM 48 CG ARG A 4 3.352 -4.706 -6.102 1.00 0.00 C ATOM 49 CD ARG A 4 1.963 -4.408 -6.691 1.00 0.00 C ATOM 50 NE ARG A 4 1.679 -5.295 -7.830 1.00 0.00 N ATOM 51 CZ ARG A 4 1.005 -5.008 -8.932 1.00 0.00 C ATOM 52 NH1 ARG A 4 0.504 -3.830 -9.174 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 0.815 -5.927 -9.837 1.00 0.00 N ATOM 0 H ARG A 4 4.884 -6.278 -4.231 1.00 0.00 H new ATOM 0 HA ARG A 4 3.150 -4.735 -2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.870 -3.348 -4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.533 -3.898 -4.500 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.113 -4.229 -6.720 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.535 -5.780 -6.143 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.201 -4.539 -5.923 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.915 -3.368 -7.013 1.00 0.00 H new ATOM 0 HE ARG A 4 2.045 -6.244 -7.762 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.623 -3.076 -8.497 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.008 -3.662 -10.040 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.186 -6.867 -9.695 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.296 -5.706 -10.687 1.00 0.00 H new ATOM 67 N LYS A 5 1.536 -6.966 -4.336 1.00 0.00 N ATOM 68 CA LYS A 5 0.229 -7.645 -4.465 1.00 0.00 C ATOM 69 C LYS A 5 -0.292 -8.252 -3.153 1.00 0.00 C ATOM 70 O LYS A 5 -1.504 -8.390 -2.988 1.00 0.00 O ATOM 71 CB LYS A 5 0.284 -8.677 -5.608 1.00 0.00 C ATOM 72 CG LYS A 5 1.186 -9.893 -5.326 1.00 0.00 C ATOM 73 CD LYS A 5 1.272 -10.803 -6.561 1.00 0.00 C ATOM 74 CE LYS A 5 2.173 -12.028 -6.339 1.00 0.00 C ATOM 75 NZ LYS A 5 1.543 -13.049 -5.458 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.293 -7.458 -4.812 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.505 -6.880 -4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.727 -9.030 -5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.636 -8.181 -6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.184 -9.555 -5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.792 -10.456 -4.480 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.270 -11.139 -6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.652 -10.227 -7.405 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.409 -12.480 -7.302 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.116 -11.706 -5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.191 -13.854 -5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.341 -12.628 -4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.656 -13.379 -5.889 1.00 0.00 H new ATOM 89 N ILE A 6 0.600 -8.561 -2.205 1.00 0.00 N ATOM 90 CA ILE A 6 0.247 -8.981 -0.837 1.00 0.00 C ATOM 91 C ILE A 6 0.041 -7.746 0.047 1.00 0.00 C ATOM 92 O ILE A 6 -0.971 -7.645 0.741 1.00 0.00 O ATOM 93 CB ILE A 6 1.307 -9.944 -0.251 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.456 -11.190 -1.158 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.907 -10.343 1.184 1.00 0.00 C ATOM 96 CD1 ILE A 6 2.459 -12.239 -0.662 1.00 0.00 C ATOM 0 H ILE A 6 1.607 -8.527 -2.366 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.690 -9.537 -0.869 1.00 0.00 H new ATOM 0 HB ILE A 6 2.273 -9.441 -0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.480 -11.664 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.758 -10.862 -2.153 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.655 -11.021 1.595 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.846 -9.450 1.806 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.063 -10.840 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.492 -13.072 -1.364 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.449 -11.789 -0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.150 -12.603 0.318 1.00 0.00 H new ATOM 108 N LEU A 7 0.951 -6.766 -0.030 1.00 0.00 N ATOM 109 CA LEU A 7 0.861 -5.501 0.710 1.00 0.00 C ATOM 110 C LEU A 7 -0.437 -4.734 0.402 1.00 0.00 C ATOM 111 O LEU A 7 -0.978 -4.067 1.283 1.00 0.00 O ATOM 112 CB LEU A 7 2.111 -4.667 0.377 1.00 0.00 C ATOM 113 CG LEU A 7 2.256 -3.350 1.165 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.318 -3.568 2.678 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.540 -2.645 0.732 1.00 0.00 C ATOM 0 H LEU A 7 1.783 -6.831 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 7 0.826 -5.709 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.994 -5.279 0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.099 -4.434 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 7 1.373 -2.749 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.420 -2.606 3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.403 -4.057 3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.175 -4.197 2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.648 -1.713 1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.395 -3.289 0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.494 -2.429 -0.335 1.00 0.00 H new ATOM 127 N CYS A 8 -0.992 -4.889 -0.804 1.00 0.00 N ATOM 128 CA CYS A 8 -2.271 -4.307 -1.216 1.00 0.00 C ATOM 129 C CYS A 8 -3.449 -4.701 -0.313 1.00 0.00 C ATOM 130 O CYS A 8 -4.331 -3.875 -0.072 1.00 0.00 O ATOM 131 CB CYS A 8 -2.571 -4.724 -2.666 1.00 0.00 C ATOM 132 SG CYS A 8 -1.800 -3.711 -3.951 1.00 0.00 S ATOM 0 H CYS A 8 -0.550 -5.439 -1.541 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.167 -3.225 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.249 -5.756 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.651 -4.705 -2.814 1.00 0.00 H new ATOM 137 N ALA A 9 -3.449 -5.922 0.235 1.00 0.00 N ATOM 138 CA ALA A 9 -4.470 -6.387 1.175 1.00 0.00 C ATOM 139 C ALA A 9 -4.485 -5.598 2.493 1.00 0.00 C ATOM 140 O ALA A 9 -5.487 -5.585 3.202 1.00 0.00 O ATOM 141 CB ALA A 9 -4.195 -7.858 1.487 1.00 0.00 C ATOM 0 H ALA A 9 -2.732 -6.620 0.035 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.442 -6.240 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.944 -8.228 2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.240 -8.440 0.566 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.204 -7.957 1.930 1.00 0.00 H new ATOM 147 N ILE A 10 -3.364 -4.961 2.829 1.00 0.00 N ATOM 148 CA ILE A 10 -3.127 -4.264 4.094 1.00 0.00 C ATOM 149 C ILE A 10 -3.244 -2.755 3.852 1.00 0.00 C ATOM 150 O ILE A 10 -4.007 -2.071 4.532 1.00 0.00 O ATOM 151 CB ILE A 10 -1.756 -4.695 4.672 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.614 -6.242 4.686 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.581 -4.112 6.086 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.247 -6.761 5.133 1.00 0.00 C ATOM 0 H ILE A 10 -2.562 -4.914 2.201 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.873 -4.529 4.843 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.968 -4.302 4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.377 -6.656 5.346 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.820 -6.620 3.684 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.615 -4.418 6.489 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.627 -3.024 6.039 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.377 -4.481 6.733 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.246 -7.851 5.110 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.523 -6.383 4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.042 -6.420 6.148 1.00 0.00 H new ATOM 166 N ALA A 11 -2.577 -2.253 2.808 1.00 0.00 N ATOM 167 CA ALA A 11 -2.572 -0.848 2.412 1.00 0.00 C ATOM 168 C ALA A 11 -3.984 -0.302 2.128 1.00 0.00 C ATOM 169 O ALA A 11 -4.315 0.796 2.583 1.00 0.00 O ATOM 170 CB ALA A 11 -1.659 -0.723 1.182 1.00 0.00 C ATOM 0 H ALA A 11 -2.007 -2.837 2.196 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.196 -0.240 3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.629 0.316 0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.652 -1.051 1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.047 -1.346 0.376 1.00 0.00 H new ATOM 176 N LYS A 12 -4.826 -1.074 1.423 1.00 0.00 N ATOM 177 CA LYS A 12 -6.191 -0.674 1.044 1.00 0.00 C ATOM 178 C LYS A 12 -7.258 -0.997 2.098 1.00 0.00 C ATOM 179 O LYS A 12 -8.235 -0.251 2.187 1.00 0.00 O ATOM 180 CB LYS A 12 -6.540 -1.230 -0.352 1.00 0.00 C ATOM 181 CG LYS A 12 -5.632 -0.592 -1.416 1.00 0.00 C ATOM 182 CD LYS A 12 -6.041 -0.847 -2.874 1.00 0.00 C ATOM 183 CE LYS A 12 -5.846 -2.298 -3.327 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.839 -2.389 -4.815 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.574 -2.007 1.096 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.198 0.415 0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.419 -2.313 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.585 -1.024 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.605 0.485 -1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.617 -0.962 -1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.089 -0.575 -3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.461 -0.192 -3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.908 -2.685 -2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.644 -2.921 -2.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.757 -3.385 -5.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.724 -1.992 -5.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.031 -1.853 -5.192 1.00 0.00 H new ATOM 198 N LYS A 13 -7.075 -2.027 2.944 1.00 0.00 N ATOM 199 CA LYS A 13 -7.995 -2.288 4.078 1.00 0.00 C ATOM 200 C LYS A 13 -7.780 -1.353 5.275 1.00 0.00 C ATOM 201 O LYS A 13 -8.762 -0.947 5.897 1.00 0.00 O ATOM 202 CB LYS A 13 -7.953 -3.763 4.511 1.00 0.00 C ATOM 203 CG LYS A 13 -8.557 -4.687 3.440 1.00 0.00 C ATOM 204 CD LYS A 13 -8.681 -6.128 3.954 1.00 0.00 C ATOM 205 CE LYS A 13 -9.206 -7.041 2.839 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.360 -8.443 3.308 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.305 -2.691 2.869 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.994 -2.068 3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.921 -4.056 4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.500 -3.884 5.446 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.540 -4.316 3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.932 -4.669 2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.710 -6.484 4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.356 -6.161 4.809 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.167 -6.668 2.484 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.521 -7.013 1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.717 -9.032 2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.438 -8.807 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.033 -8.472 4.100 1.00 0.00 H new ATOM 220 N LYS A 14 -6.530 -0.979 5.593 1.00 0.00 N ATOM 221 CA LYS A 14 -6.204 -0.043 6.695 1.00 0.00 C ATOM 222 C LYS A 14 -6.234 1.434 6.267 1.00 0.00 C ATOM 223 O LYS A 14 -6.418 2.306 7.116 1.00 0.00 O ATOM 224 CB LYS A 14 -4.865 -0.418 7.365 1.00 0.00 C ATOM 225 CG LYS A 14 -4.921 -1.615 8.334 1.00 0.00 C ATOM 226 CD LYS A 14 -5.256 -2.974 7.697 1.00 0.00 C ATOM 227 CE LYS A 14 -5.044 -4.145 8.669 1.00 0.00 C ATOM 228 NZ LYS A 14 -6.010 -4.131 9.801 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.708 -1.317 5.093 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.996 -0.151 7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.137 -0.639 6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.495 0.451 7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.957 -1.698 8.836 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.664 -1.402 9.103 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.293 -2.968 7.360 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.634 -3.121 6.814 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.140 -5.085 8.126 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.028 -4.106 9.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.824 -4.941 10.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.903 -3.247 10.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.980 -4.195 9.431 1.00 0.00 H new ATOM 242 N GLY A 15 -6.082 1.724 4.970 1.00 0.00 N ATOM 243 CA GLY A 15 -6.140 3.086 4.409 1.00 0.00 C ATOM 244 C GLY A 15 -4.783 3.801 4.418 1.00 0.00 C ATOM 245 O GLY A 15 -4.713 5.032 4.412 1.00 0.00 O ATOM 0 H GLY A 15 -5.912 1.008 4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.510 3.035 3.385 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.858 3.676 4.978 1.00 0.00 H new ATOM 249 N LYS A 16 -3.701 3.016 4.464 1.00 0.00 N ATOM 250 CA LYS A 16 -2.299 3.438 4.590 1.00 0.00 C ATOM 251 C LYS A 16 -1.603 3.704 3.244 1.00 0.00 C ATOM 252 O LYS A 16 -0.458 4.155 3.222 1.00 0.00 O ATOM 253 CB LYS A 16 -1.571 2.342 5.391 1.00 0.00 C ATOM 254 CG LYS A 16 -2.054 2.171 6.844 1.00 0.00 C ATOM 255 CD LYS A 16 -1.919 3.411 7.744 1.00 0.00 C ATOM 256 CE LYS A 16 -0.467 3.897 7.856 1.00 0.00 C ATOM 257 NZ LYS A 16 -0.344 5.040 8.799 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.786 2.001 4.411 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.265 4.399 5.103 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.690 1.392 4.870 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.505 2.568 5.402 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.102 1.871 6.826 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.496 1.353 7.299 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.539 4.215 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.299 3.178 8.739 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.167 3.077 8.193 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.106 4.196 6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.650 5.342 8.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.930 5.831 8.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.666 4.747 9.744 1.00 0.00 H new ATOM 271 N CYS A 17 -2.271 3.415 2.126 1.00 0.00 N ATOM 272 CA CYS A 17 -1.711 3.491 0.780 1.00 0.00 C ATOM 273 C CYS A 17 -1.501 4.942 0.302 1.00 0.00 C ATOM 274 O CYS A 17 -2.466 5.674 0.066 1.00 0.00 O ATOM 275 CB CYS A 17 -2.653 2.742 -0.158 1.00 0.00 C ATOM 276 SG CYS A 17 -1.928 2.396 -1.760 1.00 0.00 S ATOM 0 H CYS A 17 -3.245 3.113 2.135 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.721 3.035 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.950 1.803 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.560 3.330 -0.297 1.00 0.00 H new ATOM 281 N LYS A 18 -0.233 5.348 0.153 1.00 0.00 N ATOM 282 CA LYS A 18 0.194 6.719 -0.210 1.00 0.00 C ATOM 283 C LYS A 18 1.483 6.739 -1.038 1.00 0.00 C ATOM 284 O LYS A 18 2.181 5.730 -1.143 1.00 0.00 O ATOM 285 CB LYS A 18 0.387 7.568 1.071 1.00 0.00 C ATOM 286 CG LYS A 18 -0.900 7.811 1.881 1.00 0.00 C ATOM 287 CD LYS A 18 -0.688 8.719 3.102 1.00 0.00 C ATOM 288 CE LYS A 18 -0.343 10.163 2.713 1.00 0.00 C ATOM 289 NZ LYS A 18 -0.219 11.037 3.910 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.556 4.715 0.285 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.596 7.144 -0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.116 7.073 1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.812 8.532 0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.651 8.259 1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.297 6.852 2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.591 8.717 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.114 8.311 3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.592 10.176 2.153 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.115 10.557 2.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.015 12.005 3.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.120 11.043 4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.535 10.675 4.528 1.00 0.00 H new ATOM 303 N GLY A 19 1.793 7.896 -1.629 1.00 0.00 N ATOM 304 CA GLY A 19 3.048 8.155 -2.347 1.00 0.00 C ATOM 305 C GLY A 19 3.255 7.190 -3.525 1.00 0.00 C ATOM 306 O GLY A 19 2.367 7.095 -4.377 1.00 0.00 O ATOM 0 H GLY A 19 1.164 8.699 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.048 9.181 -2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.885 8.065 -1.655 1.00 0.00 H new ATOM 310 N PRO A 20 4.375 6.442 -3.592 1.00 0.00 N ATOM 311 CA PRO A 20 4.579 5.449 -4.644 1.00 0.00 C ATOM 312 C PRO A 20 3.572 4.292 -4.548 1.00 0.00 C ATOM 313 O PRO A 20 3.070 3.839 -5.573 1.00 0.00 O ATOM 314 CB PRO A 20 6.027 4.975 -4.481 1.00 0.00 C ATOM 315 CG PRO A 20 6.310 5.179 -2.993 1.00 0.00 C ATOM 316 CD PRO A 20 5.491 6.425 -2.652 1.00 0.00 C ATOM 0 HA PRO A 20 4.412 5.875 -5.633 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.141 3.930 -4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.710 5.555 -5.102 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.999 4.318 -2.402 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.372 5.330 -2.802 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.134 6.388 -1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.095 7.327 -2.747 1.00 0.00 H new ATOM 324 N LEU A 21 3.199 3.843 -3.342 1.00 0.00 N ATOM 325 CA LEU A 21 2.307 2.691 -3.159 1.00 0.00 C ATOM 326 C LEU A 21 0.888 2.957 -3.695 1.00 0.00 C ATOM 327 O LEU A 21 0.276 2.067 -4.280 1.00 0.00 O ATOM 328 CB LEU A 21 2.321 2.283 -1.674 1.00 0.00 C ATOM 329 CG LEU A 21 1.598 0.960 -1.352 1.00 0.00 C ATOM 330 CD1 LEU A 21 2.180 -0.240 -2.100 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.707 0.683 0.147 1.00 0.00 C ATOM 0 H LEU A 21 3.507 4.268 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 21 2.675 1.855 -3.753 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.357 2.202 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.863 3.081 -1.090 1.00 0.00 H new ATOM 0 HG LEU A 21 0.562 1.081 -1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.627 -1.140 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.099 -0.073 -3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.229 -0.363 -1.830 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.198 -0.252 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.757 0.604 0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.244 1.498 0.702 1.00 0.00 H new ATOM 343 N LYS A 22 0.405 4.201 -3.583 1.00 0.00 N ATOM 344 CA LYS A 22 -0.871 4.689 -4.154 1.00 0.00 C ATOM 345 C LYS A 22 -0.947 4.469 -5.665 1.00 0.00 C ATOM 346 O LYS A 22 -1.990 4.051 -6.164 1.00 0.00 O ATOM 347 CB LYS A 22 -1.061 6.159 -3.727 1.00 0.00 C ATOM 348 CG LYS A 22 -2.109 7.000 -4.479 1.00 0.00 C ATOM 349 CD LYS A 22 -3.547 6.495 -4.300 1.00 0.00 C ATOM 350 CE LYS A 22 -4.581 7.369 -5.027 1.00 0.00 C ATOM 351 NZ LYS A 22 -4.780 8.688 -4.370 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.907 4.928 -3.074 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.705 4.109 -3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.322 6.168 -2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.098 6.662 -3.822 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.050 8.032 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.864 7.005 -5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.617 5.473 -4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.787 6.465 -3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.259 7.525 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.533 6.840 -5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.487 9.237 -4.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.114 8.544 -3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.879 9.207 -4.354 1.00 0.00 H new ATOM 365 N LEU A 23 0.167 4.668 -6.366 1.00 0.00 N ATOM 366 CA LEU A 23 0.312 4.336 -7.791 1.00 0.00 C ATOM 367 C LEU A 23 0.475 2.817 -8.014 1.00 0.00 C ATOM 368 O LEU A 23 -0.290 2.215 -8.767 1.00 0.00 O ATOM 369 CB LEU A 23 1.470 5.182 -8.368 1.00 0.00 C ATOM 370 CG LEU A 23 1.734 5.129 -9.887 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.430 3.847 -10.352 1.00 0.00 C ATOM 372 CD2 LEU A 23 0.467 5.334 -10.718 1.00 0.00 C ATOM 0 H LEU A 23 1.011 5.071 -5.958 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.598 4.590 -8.334 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.286 6.222 -8.100 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.386 4.879 -7.861 1.00 0.00 H new ATOM 0 HG LEU A 23 2.414 5.963 -10.058 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.580 3.885 -11.431 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.395 3.756 -9.854 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.810 2.986 -10.103 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.716 5.286 -11.778 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.255 4.553 -10.479 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.036 6.309 -10.490 1.00 0.00 H new ATOM 384 N VAL A 24 1.432 2.183 -7.327 1.00 0.00 N ATOM 385 CA VAL A 24 1.858 0.776 -7.525 1.00 0.00 C ATOM 386 C VAL A 24 0.755 -0.250 -7.223 1.00 0.00 C ATOM 387 O VAL A 24 0.689 -1.307 -7.853 1.00 0.00 O ATOM 388 CB VAL A 24 3.097 0.508 -6.642 1.00 0.00 C ATOM 389 CG1 VAL A 24 3.539 -0.958 -6.580 1.00 0.00 C ATOM 390 CG2 VAL A 24 4.298 1.316 -7.137 1.00 0.00 C ATOM 0 H VAL A 24 1.957 2.647 -6.586 1.00 0.00 H new ATOM 0 HA VAL A 24 2.096 0.650 -8.581 1.00 0.00 H new ATOM 0 HB VAL A 24 2.780 0.806 -5.643 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.415 -1.047 -5.937 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.729 -1.565 -6.176 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.788 -1.306 -7.583 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.160 1.113 -6.502 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.529 1.032 -8.164 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.062 2.379 -7.099 1.00 0.00 H new ATOM 400 N CYS A 25 -0.121 0.062 -6.272 1.00 0.00 N ATOM 401 CA CYS A 25 -1.237 -0.778 -5.814 1.00 0.00 C ATOM 402 C CYS A 25 -2.607 -0.302 -6.347 1.00 0.00 C ATOM 403 O CYS A 25 -3.637 -0.953 -6.140 1.00 0.00 O ATOM 404 CB CYS A 25 -1.175 -0.768 -4.284 1.00 0.00 C ATOM 405 SG CYS A 25 -2.365 -1.829 -3.440 1.00 0.00 S ATOM 0 H CYS A 25 -0.074 0.950 -5.772 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.138 -1.790 -6.206 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.172 -1.065 -3.978 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.323 0.256 -3.940 1.00 0.00 H new ATOM 410 N LYS A 26 -2.602 0.854 -7.021 1.00 0.00 N ATOM 411 CA LYS A 26 -3.752 1.631 -7.505 1.00 0.00 C ATOM 412 C LYS A 26 -4.849 1.789 -6.442 1.00 0.00 C ATOM 413 O LYS A 26 -5.890 1.126 -6.476 1.00 0.00 O ATOM 414 CB LYS A 26 -4.229 1.122 -8.882 1.00 0.00 C ATOM 415 CG LYS A 26 -4.522 2.286 -9.844 1.00 0.00 C ATOM 416 CD LYS A 26 -5.529 3.345 -9.353 1.00 0.00 C ATOM 417 CE LYS A 26 -6.920 2.765 -9.056 1.00 0.00 C ATOM 418 NZ LYS A 26 -7.759 3.735 -8.308 1.00 0.00 N1+ ATOM 0 H LYS A 26 -1.721 1.309 -7.262 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.425 2.656 -7.681 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.467 0.474 -9.315 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.127 0.518 -8.756 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.581 2.788 -10.069 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.893 1.870 -10.780 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.139 3.817 -8.451 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.622 4.126 -10.107 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.413 2.499 -9.991 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.818 1.847 -8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.653 3.281 -8.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.252 4.047 -7.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.960 4.558 -8.911 1.00 0.00 H new ATOM 432 N CYS A 27 -4.574 2.663 -5.477 1.00 0.00 N ATOM 433 CA CYS A 27 -5.450 2.971 -4.340 1.00 0.00 C ATOM 434 C CYS A 27 -6.363 4.193 -4.617 1.00 0.00 C ATOM 435 O CYS A 27 -6.721 4.420 -5.798 1.00 0.00 O ATOM 436 CB CYS A 27 -4.562 3.087 -3.090 1.00 0.00 C ATOM 437 SG CYS A 27 -3.480 1.659 -2.822 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.731 4.910 -3.659 1.00 0.00 O1- ATOM 0 H CYS A 27 -3.705 3.197 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.168 2.169 -4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.949 3.984 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.199 3.217 -2.215 1.00 0.00 H new