USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 243 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 GLY N :NH3+ -102:sc= 0.0507 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0262) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 0.985 (180deg=0.972) 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= 1.27 (180deg=1.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.173 -4.953 3.725 1.00 0.00 N ATOM 2 CA GLY A 1 7.729 -6.351 3.927 1.00 0.00 C ATOM 3 C GLY A 1 6.539 -6.696 3.042 1.00 0.00 C ATOM 4 O GLY A 1 5.767 -5.808 2.680 1.00 0.00 O ATOM 0 H1 GLY A 1 9.022 -4.942 3.125 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.415 -4.411 3.263 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.394 -4.522 4.646 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.554 -7.030 3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.460 -6.500 4.973 1.00 0.00 H new ATOM 10 N LEU A 2 6.379 -7.992 2.733 1.00 0.00 N ATOM 11 CA LEU A 2 5.414 -8.600 1.792 1.00 0.00 C ATOM 12 C LEU A 2 5.558 -8.152 0.310 1.00 0.00 C ATOM 13 O LEU A 2 5.921 -7.005 0.033 1.00 0.00 O ATOM 14 CB LEU A 2 3.966 -8.447 2.312 1.00 0.00 C ATOM 15 CG LEU A 2 3.662 -9.150 3.649 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.279 -8.727 4.147 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.678 -10.674 3.513 1.00 0.00 C ATOM 0 H LEU A 2 6.967 -8.703 3.168 1.00 0.00 H new ATOM 0 HA LEU A 2 5.668 -9.660 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.749 -7.385 2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.284 -8.834 1.555 1.00 0.00 H new ATOM 0 HG LEU A 2 4.440 -8.856 4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.065 -9.225 5.093 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.259 -7.647 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.526 -9.007 3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.459 -11.128 4.479 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.925 -10.983 2.788 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.662 -10.999 3.174 1.00 0.00 H new ATOM 29 N PRO A 3 5.262 -9.037 -0.666 1.00 0.00 N ATOM 30 CA PRO A 3 5.252 -8.695 -2.090 1.00 0.00 C ATOM 31 C PRO A 3 4.007 -7.871 -2.456 1.00 0.00 C ATOM 32 O PRO A 3 2.958 -7.998 -1.818 1.00 0.00 O ATOM 33 CB PRO A 3 5.296 -10.038 -2.823 1.00 0.00 C ATOM 34 CG PRO A 3 4.522 -10.959 -1.880 1.00 0.00 C ATOM 35 CD PRO A 3 4.903 -10.440 -0.494 1.00 0.00 C ATOM 0 HA PRO A 3 6.098 -8.067 -2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.828 -9.979 -3.806 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.319 -10.382 -2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.447 -10.899 -2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.808 -12.003 -2.012 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.071 -10.546 0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.738 -11.007 -0.082 1.00 0.00 H new ATOM 43 N ARG A 4 4.096 -7.057 -3.517 1.00 0.00 N ATOM 44 CA ARG A 4 3.080 -6.050 -3.902 1.00 0.00 C ATOM 45 C ARG A 4 1.650 -6.594 -3.980 1.00 0.00 C ATOM 46 O ARG A 4 0.741 -5.966 -3.441 1.00 0.00 O ATOM 47 CB ARG A 4 3.468 -5.395 -5.242 1.00 0.00 C ATOM 48 CG ARG A 4 4.636 -4.407 -5.099 1.00 0.00 C ATOM 49 CD ARG A 4 4.990 -3.791 -6.457 1.00 0.00 C ATOM 50 NE ARG A 4 5.971 -2.697 -6.315 1.00 0.00 N ATOM 51 CZ ARG A 4 6.358 -1.856 -7.259 1.00 0.00 C ATOM 52 NH1 ARG A 4 5.906 -1.926 -8.481 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.216 -0.915 -6.991 1.00 0.00 N1+ ATOM 0 H ARG A 4 4.894 -7.076 -4.152 1.00 0.00 H new ATOM 0 HA ARG A 4 3.075 -5.311 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.739 -6.172 -5.957 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.603 -4.873 -5.651 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.369 -3.619 -4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.506 -4.920 -4.689 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.395 -4.562 -7.113 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.086 -3.411 -6.932 1.00 0.00 H new ATOM 0 HE ARG A 4 6.394 -2.578 -5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.231 -2.647 -8.735 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.228 -1.259 -9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.594 -0.823 -6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.510 -0.269 -7.724 1.00 0.00 H new ATOM 67 N LYS A 5 1.444 -7.778 -4.573 1.00 0.00 N ATOM 68 CA LYS A 5 0.106 -8.390 -4.734 1.00 0.00 C ATOM 69 C LYS A 5 -0.568 -8.827 -3.422 1.00 0.00 C ATOM 70 O LYS A 5 -1.781 -9.030 -3.402 1.00 0.00 O ATOM 71 CB LYS A 5 0.127 -9.504 -5.803 1.00 0.00 C ATOM 72 CG LYS A 5 0.628 -10.899 -5.376 1.00 0.00 C ATOM 73 CD LYS A 5 2.118 -10.959 -5.005 1.00 0.00 C ATOM 74 CE LYS A 5 2.580 -12.391 -4.683 1.00 0.00 C ATOM 75 NZ LYS A 5 2.608 -13.269 -5.885 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.200 -8.345 -4.958 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.541 -7.591 -5.097 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.886 -9.616 -6.191 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.749 -9.163 -6.630 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.041 -11.235 -4.522 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.441 -11.602 -6.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.712 -10.564 -5.829 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.302 -10.317 -4.143 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.575 -12.356 -4.240 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.914 -12.824 -3.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.021 -14.189 -5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.639 -13.409 -6.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.184 -12.823 -6.627 1.00 0.00 H new ATOM 89 N ILE A 6 0.197 -8.931 -2.329 1.00 0.00 N ATOM 90 CA ILE A 6 -0.300 -9.187 -0.966 1.00 0.00 C ATOM 91 C ILE A 6 -0.322 -7.882 -0.157 1.00 0.00 C ATOM 92 O ILE A 6 -1.344 -7.536 0.434 1.00 0.00 O ATOM 93 CB ILE A 6 0.543 -10.284 -0.273 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.525 -11.596 -1.095 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.010 -10.523 1.151 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.380 -12.727 -0.511 1.00 0.00 C ATOM 0 H ILE A 6 1.212 -8.837 -2.367 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.323 -9.558 -1.024 1.00 0.00 H new ATOM 0 HB ILE A 6 1.578 -9.947 -0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.505 -11.943 -1.178 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.872 -11.381 -2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.605 -11.296 1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.077 -9.599 1.725 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.030 -10.844 1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.307 -13.606 -1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.420 -12.405 -0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.022 -12.975 0.488 1.00 0.00 H new ATOM 108 N LEU A 7 0.777 -7.123 -0.172 1.00 0.00 N ATOM 109 CA LEU A 7 0.940 -5.863 0.565 1.00 0.00 C ATOM 110 C LEU A 7 -0.129 -4.826 0.178 1.00 0.00 C ATOM 111 O LEU A 7 -0.613 -4.086 1.032 1.00 0.00 O ATOM 112 CB LEU A 7 2.385 -5.378 0.313 1.00 0.00 C ATOM 113 CG LEU A 7 2.923 -4.189 1.137 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.485 -2.830 0.593 1.00 0.00 C ATOM 115 CD2 LEU A 7 2.570 -4.264 2.624 1.00 0.00 C ATOM 0 H LEU A 7 1.604 -7.374 -0.713 1.00 0.00 H new ATOM 0 HA LEU A 7 0.789 -6.015 1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.051 -6.224 0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.465 -5.113 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 7 4.005 -4.276 1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.897 -2.038 1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.848 -2.713 -0.428 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.397 -2.769 0.600 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.981 -3.396 3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.486 -4.276 2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.991 -5.173 3.053 1.00 0.00 H new ATOM 127 N CYS A 8 -0.583 -4.833 -1.077 1.00 0.00 N ATOM 128 CA CYS A 8 -1.668 -3.977 -1.565 1.00 0.00 C ATOM 129 C CYS A 8 -3.005 -4.217 -0.834 1.00 0.00 C ATOM 130 O CYS A 8 -3.743 -3.270 -0.551 1.00 0.00 O ATOM 131 CB CYS A 8 -1.794 -4.213 -3.077 1.00 0.00 C ATOM 132 SG CYS A 8 -3.182 -3.401 -3.912 1.00 0.00 S ATOM 0 H CYS A 8 -0.200 -5.445 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.425 -2.935 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.870 -3.882 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.874 -5.286 -3.249 1.00 0.00 H new ATOM 137 N ALA A 9 -3.304 -5.464 -0.453 1.00 0.00 N ATOM 138 CA ALA A 9 -4.503 -5.775 0.325 1.00 0.00 C ATOM 139 C ALA A 9 -4.399 -5.189 1.743 1.00 0.00 C ATOM 140 O ALA A 9 -5.350 -4.587 2.237 1.00 0.00 O ATOM 141 CB ALA A 9 -4.719 -7.293 0.334 1.00 0.00 C ATOM 0 H ALA A 9 -2.727 -6.276 -0.673 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.375 -5.312 -0.138 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.612 -7.530 0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.844 -7.649 -0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.855 -7.781 0.784 1.00 0.00 H new ATOM 147 N ILE A 10 -3.217 -5.279 2.363 1.00 0.00 N ATOM 148 CA ILE A 10 -2.924 -4.675 3.672 1.00 0.00 C ATOM 149 C ILE A 10 -3.049 -3.146 3.601 1.00 0.00 C ATOM 150 O ILE A 10 -3.732 -2.548 4.433 1.00 0.00 O ATOM 151 CB ILE A 10 -1.518 -5.091 4.168 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.239 -6.609 4.054 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.288 -4.599 5.608 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.188 -7.522 4.842 1.00 0.00 C ATOM 0 H ILE A 10 -2.423 -5.781 1.965 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.656 -5.044 4.390 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.805 -4.607 3.501 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.285 -6.890 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.220 -6.798 4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.295 -4.900 5.941 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.367 -3.512 5.638 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.039 -5.036 6.266 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.901 -8.563 4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.128 -7.280 5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.210 -7.373 4.493 1.00 0.00 H new ATOM 166 N ALA A 11 -2.458 -2.521 2.577 1.00 0.00 N ATOM 167 CA ALA A 11 -2.451 -1.071 2.373 1.00 0.00 C ATOM 168 C ALA A 11 -3.876 -0.484 2.329 1.00 0.00 C ATOM 169 O ALA A 11 -4.150 0.523 2.985 1.00 0.00 O ATOM 170 CB ALA A 11 -1.667 -0.772 1.083 1.00 0.00 C ATOM 0 H ALA A 11 -1.957 -3.026 1.846 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.963 -0.588 3.219 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.648 0.304 0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.646 -1.141 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.150 -1.267 0.241 1.00 0.00 H new ATOM 176 N LYS A 12 -4.802 -1.141 1.616 1.00 0.00 N ATOM 177 CA LYS A 12 -6.207 -0.715 1.486 1.00 0.00 C ATOM 178 C LYS A 12 -7.104 -1.134 2.659 1.00 0.00 C ATOM 179 O LYS A 12 -8.010 -0.376 3.009 1.00 0.00 O ATOM 180 CB LYS A 12 -6.761 -1.167 0.124 1.00 0.00 C ATOM 181 CG LYS A 12 -6.022 -0.422 -1.001 1.00 0.00 C ATOM 182 CD LYS A 12 -6.573 -0.640 -2.414 1.00 0.00 C ATOM 183 CE LYS A 12 -6.555 -2.106 -2.858 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.767 -2.214 -4.326 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.594 -1.998 1.104 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.218 0.374 1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.635 -2.243 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.830 -0.964 0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.046 0.645 -0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.976 -0.727 -0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.597 -0.268 -2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.989 -0.048 -3.119 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.602 -2.561 -2.589 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.332 -2.660 -2.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.684 -3.209 -4.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.715 -1.861 -4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.050 -1.647 -4.823 1.00 0.00 H new ATOM 198 N LYS A 13 -6.830 -2.261 3.331 1.00 0.00 N ATOM 199 CA LYS A 13 -7.547 -2.683 4.557 1.00 0.00 C ATOM 200 C LYS A 13 -7.220 -1.807 5.775 1.00 0.00 C ATOM 201 O LYS A 13 -8.115 -1.512 6.569 1.00 0.00 O ATOM 202 CB LYS A 13 -7.273 -4.167 4.855 1.00 0.00 C ATOM 203 CG LYS A 13 -8.052 -5.090 3.903 1.00 0.00 C ATOM 204 CD LYS A 13 -7.680 -6.562 4.128 1.00 0.00 C ATOM 205 CE LYS A 13 -8.479 -7.455 3.171 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.189 -8.896 3.394 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.101 -2.914 3.043 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.611 -2.550 4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.205 -4.366 4.763 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.550 -4.389 5.885 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.123 -4.955 4.057 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.841 -4.813 2.870 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.612 -6.705 3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.886 -6.844 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.545 -7.273 3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.240 -7.191 2.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.747 -9.469 2.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.176 -9.074 3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.441 -9.154 4.370 1.00 0.00 H new ATOM 220 N LYS A 14 -5.967 -1.350 5.905 1.00 0.00 N ATOM 221 CA LYS A 14 -5.522 -0.390 6.941 1.00 0.00 C ATOM 222 C LYS A 14 -5.783 1.077 6.563 1.00 0.00 C ATOM 223 O LYS A 14 -5.728 1.950 7.431 1.00 0.00 O ATOM 224 CB LYS A 14 -4.028 -0.621 7.262 1.00 0.00 C ATOM 225 CG LYS A 14 -3.754 -1.721 8.305 1.00 0.00 C ATOM 226 CD LYS A 14 -4.315 -3.113 7.973 1.00 0.00 C ATOM 227 CE LYS A 14 -3.860 -4.113 9.045 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.469 -5.455 8.850 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.213 -1.640 5.282 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.121 -0.579 7.832 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.508 -0.877 6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.599 0.315 7.620 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.676 -1.807 8.439 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.170 -1.401 9.260 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.404 -3.078 7.931 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.968 -3.433 6.990 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.774 -4.201 9.021 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.127 -3.734 10.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.135 -6.099 9.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.505 -5.377 8.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.193 -5.829 7.920 1.00 0.00 H new ATOM 242 N GLY A 15 -6.047 1.365 5.284 1.00 0.00 N ATOM 243 CA GLY A 15 -6.182 2.728 4.748 1.00 0.00 C ATOM 244 C GLY A 15 -4.858 3.507 4.691 1.00 0.00 C ATOM 245 O GLY A 15 -4.865 4.739 4.628 1.00 0.00 O ATOM 0 H GLY A 15 -6.176 0.643 4.575 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.604 2.673 3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.892 3.281 5.363 1.00 0.00 H new ATOM 249 N LYS A 16 -3.718 2.801 4.740 1.00 0.00 N ATOM 250 CA LYS A 16 -2.355 3.347 4.821 1.00 0.00 C ATOM 251 C LYS A 16 -1.666 3.253 3.453 1.00 0.00 C ATOM 252 O LYS A 16 -0.766 2.439 3.237 1.00 0.00 O ATOM 253 CB LYS A 16 -1.610 2.625 5.962 1.00 0.00 C ATOM 254 CG LYS A 16 -0.263 3.262 6.348 1.00 0.00 C ATOM 255 CD LYS A 16 -0.417 4.615 7.061 1.00 0.00 C ATOM 256 CE LYS A 16 0.967 5.174 7.405 1.00 0.00 C ATOM 257 NZ LYS A 16 0.872 6.440 8.181 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.723 1.781 4.723 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.361 4.409 5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.253 2.603 6.842 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.437 1.590 5.668 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.283 2.577 6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.338 3.398 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.955 5.315 6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.008 4.494 7.969 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.525 4.435 7.981 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.526 5.351 6.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.828 6.788 8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.361 7.153 7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.360 6.265 9.069 1.00 0.00 H new ATOM 271 N CYS A 17 -2.148 4.054 2.504 1.00 0.00 N ATOM 272 CA CYS A 17 -1.715 4.035 1.108 1.00 0.00 C ATOM 273 C CYS A 17 -1.740 5.440 0.477 1.00 0.00 C ATOM 274 O CYS A 17 -2.802 6.061 0.373 1.00 0.00 O ATOM 275 CB CYS A 17 -2.644 3.083 0.352 1.00 0.00 C ATOM 276 SG CYS A 17 -2.139 2.784 -1.346 1.00 0.00 S ATOM 0 H CYS A 17 -2.869 4.752 2.690 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.681 3.695 1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.686 2.132 0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.653 3.495 0.355 1.00 0.00 H new ATOM 281 N LYS A 18 -0.572 5.929 0.036 1.00 0.00 N ATOM 282 CA LYS A 18 -0.359 7.224 -0.647 1.00 0.00 C ATOM 283 C LYS A 18 0.766 7.120 -1.683 1.00 0.00 C ATOM 284 O LYS A 18 1.503 6.132 -1.704 1.00 0.00 O ATOM 285 CB LYS A 18 -0.024 8.325 0.387 1.00 0.00 C ATOM 286 CG LYS A 18 -1.177 8.646 1.353 1.00 0.00 C ATOM 287 CD LYS A 18 -0.931 9.914 2.187 1.00 0.00 C ATOM 288 CE LYS A 18 0.289 9.785 3.109 1.00 0.00 C ATOM 289 NZ LYS A 18 0.482 11.010 3.930 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.298 5.409 0.149 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.280 7.488 -1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.845 8.013 0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.256 9.235 -0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.098 8.767 0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.327 7.800 2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.788 10.763 1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.815 10.127 2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.162 8.923 3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.181 9.602 2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.314 10.890 4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.627 11.828 3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.360 11.170 4.519 1.00 0.00 H new ATOM 303 N GLY A 19 0.903 8.140 -2.535 1.00 0.00 N ATOM 304 CA GLY A 19 2.048 8.315 -3.438 1.00 0.00 C ATOM 305 C GLY A 19 2.307 7.095 -4.341 1.00 0.00 C ATOM 306 O GLY A 19 1.370 6.628 -4.999 1.00 0.00 O ATOM 0 H GLY A 19 0.209 8.882 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.877 9.191 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.941 8.515 -2.846 1.00 0.00 H new ATOM 310 N PRO A 20 3.534 6.536 -4.365 1.00 0.00 N ATOM 311 CA PRO A 20 3.849 5.341 -5.147 1.00 0.00 C ATOM 312 C PRO A 20 2.950 4.143 -4.823 1.00 0.00 C ATOM 313 O PRO A 20 2.493 3.468 -5.740 1.00 0.00 O ATOM 314 CB PRO A 20 5.324 5.029 -4.857 1.00 0.00 C ATOM 315 CG PRO A 20 5.902 6.392 -4.486 1.00 0.00 C ATOM 316 CD PRO A 20 4.745 7.046 -3.736 1.00 0.00 C ATOM 0 HA PRO A 20 3.669 5.531 -6.205 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.431 4.311 -4.044 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.824 4.603 -5.727 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.791 6.300 -3.861 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.190 6.965 -5.368 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.772 6.794 -2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.796 8.133 -3.807 1.00 0.00 H new ATOM 324 N LEU A 21 2.612 3.901 -3.550 1.00 0.00 N ATOM 325 CA LEU A 21 1.758 2.765 -3.163 1.00 0.00 C ATOM 326 C LEU A 21 0.345 2.908 -3.759 1.00 0.00 C ATOM 327 O LEU A 21 -0.207 1.954 -4.300 1.00 0.00 O ATOM 328 CB LEU A 21 1.721 2.639 -1.621 1.00 0.00 C ATOM 329 CG LEU A 21 1.711 1.202 -1.056 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.682 0.258 -1.685 1.00 0.00 C ATOM 331 CD2 LEU A 21 3.084 0.548 -1.204 1.00 0.00 C ATOM 0 H LEU A 21 2.917 4.478 -2.766 1.00 0.00 H new ATOM 0 HA LEU A 21 2.182 1.847 -3.570 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.586 3.162 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.834 3.157 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 21 1.432 1.338 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.757 -0.724 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.320 0.657 -1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.876 0.168 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.051 -0.463 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.356 0.507 -2.259 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.826 1.133 -0.660 1.00 0.00 H new ATOM 343 N LYS A 22 -0.205 4.126 -3.739 1.00 0.00 N ATOM 344 CA LYS A 22 -1.514 4.480 -4.326 1.00 0.00 C ATOM 345 C LYS A 22 -1.516 4.301 -5.844 1.00 0.00 C ATOM 346 O LYS A 22 -2.478 3.763 -6.386 1.00 0.00 O ATOM 347 CB LYS A 22 -1.885 5.908 -3.893 1.00 0.00 C ATOM 348 CG LYS A 22 -3.207 6.424 -4.486 1.00 0.00 C ATOM 349 CD LYS A 22 -3.506 7.836 -3.960 1.00 0.00 C ATOM 350 CE LYS A 22 -4.748 8.462 -4.610 1.00 0.00 C ATOM 351 NZ LYS A 22 -6.017 7.939 -4.041 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.258 4.922 -3.301 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.279 3.800 -3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.951 5.940 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.081 6.584 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.145 6.438 -5.574 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.021 5.749 -4.222 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.649 7.794 -2.880 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.644 8.477 -4.143 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.715 9.544 -4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.728 8.269 -5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.823 8.394 -4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.065 6.910 -4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.052 8.146 -3.022 1.00 0.00 H new ATOM 365 N LEU A 23 -0.424 4.670 -6.514 1.00 0.00 N ATOM 366 CA LEU A 23 -0.224 4.437 -7.953 1.00 0.00 C ATOM 367 C LEU A 23 -0.162 2.932 -8.292 1.00 0.00 C ATOM 368 O LEU A 23 -0.795 2.492 -9.253 1.00 0.00 O ATOM 369 CB LEU A 23 1.026 5.230 -8.388 1.00 0.00 C ATOM 370 CG LEU A 23 1.329 5.225 -9.902 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.138 6.473 -10.265 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.163 4.017 -10.346 1.00 0.00 C ATOM 0 H LEU A 23 0.361 5.147 -6.070 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.079 4.799 -8.523 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.909 6.264 -8.063 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.891 4.826 -7.862 1.00 0.00 H new ATOM 0 HG LEU A 23 0.362 5.191 -10.403 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.352 6.470 -11.334 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.564 7.365 -10.013 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.075 6.474 -9.707 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.341 4.073 -11.420 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.117 4.020 -9.819 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.624 3.098 -10.115 1.00 0.00 H new ATOM 384 N VAL A 24 0.548 2.136 -7.486 1.00 0.00 N ATOM 385 CA VAL A 24 0.721 0.677 -7.659 1.00 0.00 C ATOM 386 C VAL A 24 -0.576 -0.101 -7.389 1.00 0.00 C ATOM 387 O VAL A 24 -0.924 -1.016 -8.136 1.00 0.00 O ATOM 388 CB VAL A 24 1.850 0.183 -6.722 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.990 -1.343 -6.642 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.211 0.733 -7.169 1.00 0.00 C ATOM 0 H VAL A 24 1.037 2.495 -6.666 1.00 0.00 H new ATOM 0 HA VAL A 24 0.990 0.491 -8.699 1.00 0.00 H new ATOM 0 HB VAL A 24 1.560 0.552 -5.738 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.804 -1.599 -5.964 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.060 -1.775 -6.272 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.205 -1.741 -7.634 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.988 0.372 -6.495 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.424 0.396 -8.183 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.188 1.823 -7.146 1.00 0.00 H new ATOM 400 N CYS A 25 -1.284 0.256 -6.317 1.00 0.00 N ATOM 401 CA CYS A 25 -2.367 -0.531 -5.715 1.00 0.00 C ATOM 402 C CYS A 25 -3.784 0.008 -6.007 1.00 0.00 C ATOM 403 O CYS A 25 -4.783 -0.674 -5.753 1.00 0.00 O ATOM 404 CB CYS A 25 -2.055 -0.571 -4.217 1.00 0.00 C ATOM 405 SG CYS A 25 -3.175 -1.511 -3.164 1.00 0.00 S ATOM 0 H CYS A 25 -1.115 1.133 -5.824 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.395 -1.528 -6.155 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.052 -0.980 -4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.029 0.455 -3.850 1.00 0.00 H new ATOM 410 N LYS A 26 -3.873 1.228 -6.553 1.00 0.00 N ATOM 411 CA LYS A 26 -5.111 1.969 -6.879 1.00 0.00 C ATOM 412 C LYS A 26 -6.025 2.116 -5.662 1.00 0.00 C ATOM 413 O LYS A 26 -7.155 1.622 -5.608 1.00 0.00 O ATOM 414 CB LYS A 26 -5.769 1.416 -8.157 1.00 0.00 C ATOM 415 CG LYS A 26 -4.862 1.661 -9.375 1.00 0.00 C ATOM 416 CD LYS A 26 -4.936 3.106 -9.905 1.00 0.00 C ATOM 417 CE LYS A 26 -3.740 3.451 -10.800 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.718 2.659 -12.059 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.037 1.760 -6.795 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.857 2.999 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.957 0.348 -8.044 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.736 1.895 -8.313 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.831 1.432 -9.104 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.142 0.973 -10.173 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.860 3.239 -10.468 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.972 3.799 -9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.768 4.513 -11.044 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.816 3.275 -10.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.890 2.932 -12.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.663 1.646 -11.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.586 2.845 -12.601 1.00 0.00 H new ATOM 432 N CYS A 27 -5.449 2.789 -4.670 1.00 0.00 N ATOM 433 CA CYS A 27 -6.045 3.094 -3.363 1.00 0.00 C ATOM 434 C CYS A 27 -7.030 4.279 -3.427 1.00 0.00 C ATOM 435 O CYS A 27 -8.103 4.207 -2.787 1.00 0.00 O ATOM 436 CB CYS A 27 -4.916 3.319 -2.346 1.00 0.00 C ATOM 437 SG CYS A 27 -3.772 1.927 -2.175 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.715 5.285 -4.106 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.502 3.158 -4.756 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.648 2.245 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.351 4.204 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.358 3.531 -1.373 1.00 0.00 H new TER 443 CYS A 27