USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 28 ZNZN :(H bumps) USER MOD Set 1.1: A 1 GLU N :NH3+ 163:sc= 0 (180deg=-0.166) USER MOD Set 1.2: A 20 MET CE :methyl -166:sc= 0 (180deg=-0.352) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 12 THR OG1 : rot 95:sc= 0.109 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.8 X(o=-3.8,f=-3.8!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 101:sc= 0.0672 USER MOD Single : A 22 HIS : no HD1:sc= -5.62! C(o=-5.6!,f=-8.5!) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.845 -3.414 3.616 1.00 0.00 N ATOM 2 CA GLU A 1 1.700 -3.277 2.407 1.00 0.00 C ATOM 3 C GLU A 1 0.857 -3.081 1.155 1.00 0.00 C ATOM 4 O GLU A 1 -0.152 -3.758 0.956 1.00 0.00 O ATOM 5 CB GLU A 1 2.563 -4.533 2.274 1.00 0.00 C ATOM 6 CG GLU A 1 3.815 -4.505 3.135 1.00 0.00 C ATOM 7 CD GLU A 1 4.765 -5.644 2.820 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.573 -5.500 1.879 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.700 -6.681 3.514 1.00 0.00 O ATOM 0 H1 GLU A 1 1.403 -3.826 4.391 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.495 -2.477 3.901 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.038 -4.035 3.402 1.00 0.00 H new ATOM 0 HA GLU A 1 2.334 -2.397 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.966 -5.404 2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.853 -4.656 1.230 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.331 -3.556 2.989 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.530 -4.555 4.186 1.00 0.00 H new ATOM 18 N VAL A 2 1.281 -2.145 0.315 1.00 0.00 N ATOM 19 CA VAL A 2 0.574 -1.845 -0.921 1.00 0.00 C ATOM 20 C VAL A 2 0.609 -3.031 -1.881 1.00 0.00 C ATOM 21 O VAL A 2 -0.313 -3.229 -2.672 1.00 0.00 O ATOM 22 CB VAL A 2 1.178 -0.607 -1.611 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.572 -0.909 -2.143 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.266 -0.117 -2.725 1.00 0.00 C ATOM 0 H VAL A 2 2.115 -1.579 0.470 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.464 -1.638 -0.659 1.00 0.00 H new ATOM 0 HB VAL A 2 1.267 0.187 -0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.978 -0.020 -2.626 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.221 -1.202 -1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.517 -1.722 -2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.710 0.758 -3.200 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.139 -0.907 -3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.706 0.150 -2.309 1.00 0.00 H new ATOM 34 N ARG A 3 1.679 -3.815 -1.804 1.00 0.00 N ATOM 35 CA ARG A 3 1.835 -4.981 -2.666 1.00 0.00 C ATOM 36 C ARG A 3 0.775 -6.033 -2.358 1.00 0.00 C ATOM 37 O ARG A 3 0.397 -6.819 -3.226 1.00 0.00 O ATOM 38 CB ARG A 3 3.231 -5.582 -2.497 1.00 0.00 C ATOM 39 CG ARG A 3 4.263 -5.001 -3.448 1.00 0.00 C ATOM 40 CD ARG A 3 5.672 -5.140 -2.895 1.00 0.00 C ATOM 41 NE ARG A 3 6.656 -5.361 -3.952 1.00 0.00 N ATOM 42 CZ ARG A 3 6.838 -6.530 -4.564 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.105 -7.584 -4.227 1.00 0.00 N ATOM 44 NH2 ARG A 3 7.754 -6.644 -5.515 1.00 0.00 N ATOM 0 H ARG A 3 2.451 -3.664 -1.154 1.00 0.00 H new ATOM 0 HA ARG A 3 1.708 -4.657 -3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.564 -5.423 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.174 -6.660 -2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.198 -5.507 -4.411 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.043 -3.948 -3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.934 -4.240 -2.339 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.704 -5.971 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 3 7.238 -4.574 -4.238 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.398 -7.501 -3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.248 -8.477 -4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.319 -5.837 -5.778 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.894 -7.539 -5.984 1.00 0.00 H new ATOM 58 N ALA A 4 0.299 -6.045 -1.116 1.00 0.00 N ATOM 59 CA ALA A 4 -0.716 -7.004 -0.698 1.00 0.00 C ATOM 60 C ALA A 4 -2.116 -6.393 -0.723 1.00 0.00 C ATOM 61 O ALA A 4 -3.093 -7.052 -0.369 1.00 0.00 O ATOM 62 CB ALA A 4 -0.397 -7.537 0.690 1.00 0.00 C ATOM 0 H ALA A 4 0.600 -5.402 -0.383 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.704 -7.830 -1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.163 -8.252 0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.575 -8.031 0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.374 -6.711 1.401 1.00 0.00 H new ATOM 68 N CYS A 5 -2.210 -5.135 -1.144 1.00 0.00 N ATOM 69 CA CYS A 5 -3.496 -4.452 -1.213 1.00 0.00 C ATOM 70 C CYS A 5 -4.309 -4.942 -2.404 1.00 0.00 C ATOM 71 O CYS A 5 -3.764 -5.507 -3.352 1.00 0.00 O ATOM 72 CB CYS A 5 -3.303 -2.941 -1.320 1.00 0.00 C ATOM 73 SG CYS A 5 -4.805 -1.984 -0.947 1.00 0.00 S ATOM 0 H CYS A 5 -1.414 -4.571 -1.441 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.038 -4.679 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.510 -2.636 -0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.968 -2.697 -2.328 1.00 0.00 H new ATOM 78 N SER A 6 -5.615 -4.708 -2.355 1.00 0.00 N ATOM 79 CA SER A 6 -6.504 -5.112 -3.436 1.00 0.00 C ATOM 80 C SER A 6 -7.199 -3.897 -4.047 1.00 0.00 C ATOM 81 O SER A 6 -8.221 -4.031 -4.721 1.00 0.00 O ATOM 82 CB SER A 6 -7.547 -6.106 -2.922 1.00 0.00 C ATOM 83 OG SER A 6 -8.018 -5.735 -1.638 1.00 0.00 O ATOM 0 H SER A 6 -6.081 -4.240 -1.578 1.00 0.00 H new ATOM 0 HA SER A 6 -5.904 -5.594 -4.208 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.383 -6.153 -3.620 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.112 -7.104 -2.878 1.00 0.00 H new ATOM 0 HG SER A 6 -8.685 -6.386 -1.333 1.00 0.00 H new ATOM 89 N LEU A 7 -6.643 -2.709 -3.808 1.00 0.00 N ATOM 90 CA LEU A 7 -7.220 -1.478 -4.338 1.00 0.00 C ATOM 91 C LEU A 7 -6.400 -0.945 -5.511 1.00 0.00 C ATOM 92 O LEU A 7 -5.173 -1.041 -5.515 1.00 0.00 O ATOM 93 CB LEU A 7 -7.307 -0.415 -3.242 1.00 0.00 C ATOM 94 CG LEU A 7 -8.145 -0.805 -2.022 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.492 -0.310 -0.739 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.558 -0.255 -2.152 1.00 0.00 C ATOM 0 H LEU A 7 -5.798 -2.575 -3.253 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.224 -1.708 -4.696 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.297 -0.177 -2.908 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.723 0.495 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.200 -1.893 -1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.104 -0.598 0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.501 -0.753 -0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.403 0.776 -0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.142 -0.541 -1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.520 0.832 -2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.026 -0.662 -3.049 1.00 0.00 H new ATOM 108 N PRO A 8 -7.070 -0.365 -6.523 1.00 0.00 N ATOM 109 CA PRO A 8 -6.399 0.191 -7.699 1.00 0.00 C ATOM 110 C PRO A 8 -5.805 1.573 -7.432 1.00 0.00 C ATOM 111 O PRO A 8 -5.077 2.116 -8.263 1.00 0.00 O ATOM 112 CB PRO A 8 -7.527 0.283 -8.722 1.00 0.00 C ATOM 113 CG PRO A 8 -8.752 0.519 -7.906 1.00 0.00 C ATOM 114 CD PRO A 8 -8.536 -0.202 -6.599 1.00 0.00 C ATOM 0 HA PRO A 8 -5.555 -0.419 -8.020 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.357 1.096 -9.428 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.609 -0.634 -9.306 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.910 1.585 -7.741 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.638 0.141 -8.417 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.918 0.374 -5.757 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.047 -1.165 -6.584 1.00 0.00 H new ATOM 122 N HIS A 9 -6.121 2.136 -6.269 1.00 0.00 N ATOM 123 CA HIS A 9 -5.619 3.453 -5.891 1.00 0.00 C ATOM 124 C HIS A 9 -4.204 3.352 -5.341 1.00 0.00 C ATOM 125 O HIS A 9 -3.304 4.077 -5.764 1.00 0.00 O ATOM 126 CB HIS A 9 -6.530 4.086 -4.838 1.00 0.00 C ATOM 127 CG HIS A 9 -6.253 5.538 -4.607 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.107 6.543 -5.009 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.206 6.153 -4.008 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.596 7.714 -4.668 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.444 7.504 -4.059 1.00 0.00 N ATOM 0 H HIS A 9 -6.723 1.700 -5.571 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.608 4.079 -6.783 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.568 3.967 -5.148 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.414 3.548 -3.897 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.344 5.670 -3.571 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.045 8.678 -4.856 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.830 8.228 -3.687 1.00 0.00 H new ATOM 140 N CYS A 10 -4.023 2.446 -4.391 1.00 0.00 N ATOM 141 CA CYS A 10 -2.725 2.238 -3.766 1.00 0.00 C ATOM 142 C CYS A 10 -1.717 1.693 -4.772 1.00 0.00 C ATOM 143 O CYS A 10 -0.511 1.893 -4.627 1.00 0.00 O ATOM 144 CB CYS A 10 -2.858 1.279 -2.581 1.00 0.00 C ATOM 145 SG CYS A 10 -4.336 1.566 -1.551 1.00 0.00 S ATOM 0 H CYS A 10 -4.763 1.841 -4.035 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.362 3.200 -3.406 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.883 0.256 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.970 1.367 -1.955 1.00 0.00 H new ATOM 150 N ARG A 11 -2.218 1.007 -5.796 1.00 0.00 N ATOM 151 CA ARG A 11 -1.356 0.441 -6.827 1.00 0.00 C ATOM 152 C ARG A 11 -0.799 1.541 -7.725 1.00 0.00 C ATOM 153 O ARG A 11 -1.356 1.834 -8.783 1.00 0.00 O ATOM 154 CB ARG A 11 -2.127 -0.580 -7.665 1.00 0.00 C ATOM 155 CG ARG A 11 -1.257 -1.337 -8.654 1.00 0.00 C ATOM 156 CD ARG A 11 -2.038 -1.730 -9.897 1.00 0.00 C ATOM 157 NE ARG A 11 -1.159 -2.013 -11.029 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.384 -3.092 -11.115 1.00 0.00 C ATOM 159 NH1 ARG A 11 -0.377 -3.992 -10.139 1.00 0.00 N ATOM 160 NH2 ARG A 11 0.385 -3.273 -12.180 1.00 0.00 N ATOM 0 H ARG A 11 -3.213 0.831 -5.933 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.523 -0.063 -6.337 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.610 -1.294 -6.998 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.919 -0.066 -8.210 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.406 -0.719 -8.939 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.856 -2.231 -8.177 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.645 -2.609 -9.681 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.724 -0.926 -10.163 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.138 -1.344 -11.799 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.967 -3.859 -9.318 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.219 -4.817 -10.210 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.383 -2.585 -12.933 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.979 -4.100 -12.246 1.00 0.00 H new ATOM 174 N THR A 12 0.300 2.148 -7.291 1.00 0.00 N ATOM 175 CA THR A 12 0.933 3.221 -8.049 1.00 0.00 C ATOM 176 C THR A 12 2.457 3.130 -7.944 1.00 0.00 C ATOM 177 O THR A 12 3.093 2.396 -8.699 1.00 0.00 O ATOM 178 CB THR A 12 0.440 4.576 -7.537 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.962 4.696 -7.705 1.00 0.00 O ATOM 180 CG2 THR A 12 1.088 5.755 -8.230 1.00 0.00 C ATOM 0 H THR A 12 0.772 1.915 -6.417 1.00 0.00 H new ATOM 0 HA THR A 12 0.660 3.118 -9.099 1.00 0.00 H new ATOM 0 HB THR A 12 0.716 4.601 -6.483 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.415 4.426 -6.879 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.692 6.683 -7.817 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.166 5.721 -8.075 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.874 5.712 -9.298 1.00 0.00 H new ATOM 188 N MET A 13 3.037 3.865 -6.996 1.00 0.00 N ATOM 189 CA MET A 13 4.477 3.847 -6.790 1.00 0.00 C ATOM 190 C MET A 13 4.827 2.961 -5.600 1.00 0.00 C ATOM 191 O MET A 13 5.896 3.099 -5.005 1.00 0.00 O ATOM 192 CB MET A 13 5.002 5.266 -6.561 1.00 0.00 C ATOM 193 CG MET A 13 4.821 6.181 -7.761 1.00 0.00 C ATOM 194 SD MET A 13 6.181 7.350 -7.953 1.00 0.00 S ATOM 195 CE MET A 13 6.358 7.374 -9.735 1.00 0.00 C ATOM 0 H MET A 13 2.528 4.479 -6.360 1.00 0.00 H new ATOM 0 HA MET A 13 4.950 3.441 -7.684 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.490 5.700 -5.703 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.061 5.217 -6.308 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.736 5.577 -8.664 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.886 6.731 -7.656 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.163 8.054 -10.012 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.592 6.371 -10.091 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.426 7.711 -10.189 1.00 0.00 H new ATOM 205 N LYS A 14 3.907 2.059 -5.255 1.00 0.00 N ATOM 206 CA LYS A 14 4.094 1.144 -4.134 1.00 0.00 C ATOM 207 C LYS A 14 4.446 1.899 -2.857 1.00 0.00 C ATOM 208 O LYS A 14 5.174 1.392 -2.003 1.00 0.00 O ATOM 209 CB LYS A 14 5.170 0.096 -4.458 1.00 0.00 C ATOM 210 CG LYS A 14 6.594 0.630 -4.443 1.00 0.00 C ATOM 211 CD LYS A 14 7.603 -0.483 -4.211 1.00 0.00 C ATOM 212 CE LYS A 14 8.777 -0.004 -3.373 1.00 0.00 C ATOM 213 NZ LYS A 14 9.728 -1.108 -3.065 1.00 0.00 N ATOM 0 H LYS A 14 3.018 1.944 -5.742 1.00 0.00 H new ATOM 0 HA LYS A 14 3.149 0.626 -3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.093 -0.719 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.964 -0.326 -5.442 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.808 1.125 -5.390 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.694 1.382 -3.660 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.115 -1.320 -3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.966 -0.852 -5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.302 0.790 -3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.407 0.426 -2.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.514 -0.740 -2.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.234 -1.854 -2.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.101 -1.502 -3.952 1.00 0.00 H new ATOM 227 N ASN A 15 3.917 3.112 -2.730 1.00 0.00 N ATOM 228 CA ASN A 15 4.164 3.933 -1.558 1.00 0.00 C ATOM 229 C ASN A 15 3.494 3.324 -0.330 1.00 0.00 C ATOM 230 O ASN A 15 2.455 3.801 0.125 1.00 0.00 O ATOM 231 CB ASN A 15 3.646 5.352 -1.793 1.00 0.00 C ATOM 232 CG ASN A 15 2.253 5.375 -2.393 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.335 4.730 -1.887 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.090 6.121 -3.480 1.00 0.00 N ATOM 0 H ASN A 15 3.313 3.546 -3.428 1.00 0.00 H new ATOM 0 HA ASN A 15 5.239 3.974 -1.381 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.638 5.893 -0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.332 5.879 -2.456 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.176 6.175 -3.929 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.879 6.639 -3.866 1.00 0.00 H new ATOM 241 N VAL A 16 4.095 2.259 0.194 1.00 0.00 N ATOM 242 CA VAL A 16 3.561 1.567 1.364 1.00 0.00 C ATOM 243 C VAL A 16 3.132 2.544 2.455 1.00 0.00 C ATOM 244 O VAL A 16 2.098 2.355 3.096 1.00 0.00 O ATOM 245 CB VAL A 16 4.590 0.584 1.951 1.00 0.00 C ATOM 246 CG1 VAL A 16 3.957 -0.265 3.043 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.177 -0.294 0.856 1.00 0.00 C ATOM 0 H VAL A 16 4.956 1.855 -0.175 1.00 0.00 H new ATOM 0 HA VAL A 16 2.686 1.015 1.021 1.00 0.00 H new ATOM 0 HB VAL A 16 5.401 1.161 2.396 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.700 -0.953 3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.592 0.382 3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.125 -0.832 2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.902 -0.982 1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.379 -0.862 0.378 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.671 0.332 0.113 1.00 0.00 H new ATOM 257 N LEU A 17 3.928 3.588 2.663 1.00 0.00 N ATOM 258 CA LEU A 17 3.617 4.585 3.681 1.00 0.00 C ATOM 259 C LEU A 17 2.275 5.244 3.396 1.00 0.00 C ATOM 260 O LEU A 17 1.519 5.567 4.312 1.00 0.00 O ATOM 261 CB LEU A 17 4.719 5.645 3.744 1.00 0.00 C ATOM 262 CG LEU A 17 5.931 5.268 4.597 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.144 6.092 4.194 1.00 0.00 C ATOM 264 CD2 LEU A 17 5.622 5.458 6.075 1.00 0.00 C ATOM 0 H LEU A 17 4.788 3.765 2.144 1.00 0.00 H new ATOM 0 HA LEU A 17 3.558 4.080 4.645 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.059 5.855 2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.292 6.569 4.135 1.00 0.00 H new ATOM 0 HG LEU A 17 6.159 4.216 4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.997 5.810 4.812 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.378 5.906 3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.928 7.151 4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.495 5.185 6.667 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.368 6.501 6.262 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.781 4.824 6.355 1.00 0.00 H new ATOM 276 N ASN A 18 1.986 5.426 2.118 1.00 0.00 N ATOM 277 CA ASN A 18 0.732 6.034 1.692 1.00 0.00 C ATOM 278 C ASN A 18 -0.418 5.043 1.821 1.00 0.00 C ATOM 279 O ASN A 18 -1.548 5.419 2.131 1.00 0.00 O ATOM 280 CB ASN A 18 0.841 6.528 0.248 1.00 0.00 C ATOM 281 CG ASN A 18 0.593 8.019 0.126 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.534 8.456 -0.103 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.650 8.809 0.277 1.00 0.00 N ATOM 0 H ASN A 18 2.605 5.160 1.352 1.00 0.00 H new ATOM 0 HA ASN A 18 0.530 6.886 2.341 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.833 6.295 -0.139 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.123 5.991 -0.372 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.545 9.821 0.204 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.567 8.404 0.466 1.00 0.00 H new ATOM 290 N HIS A 19 -0.117 3.773 1.573 1.00 0.00 N ATOM 291 CA HIS A 19 -1.120 2.718 1.651 1.00 0.00 C ATOM 292 C HIS A 19 -1.444 2.379 3.106 1.00 0.00 C ATOM 293 O HIS A 19 -2.588 2.500 3.540 1.00 0.00 O ATOM 294 CB HIS A 19 -0.634 1.471 0.895 1.00 0.00 C ATOM 295 CG HIS A 19 -1.238 0.185 1.376 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.509 -0.197 1.022 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.711 -0.757 2.196 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.726 -1.344 1.630 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.665 -1.728 2.352 1.00 0.00 N ATOM 0 H HIS A 19 0.815 3.449 1.316 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.036 3.076 1.181 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.860 1.591 -0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.450 1.406 0.984 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.273 -0.745 2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.645 -1.906 1.556 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.583 -2.578 2.910 1.00 0.00 H new ATOM 307 N MET A 20 -0.434 1.952 3.854 1.00 0.00 N ATOM 308 CA MET A 20 -0.623 1.594 5.256 1.00 0.00 C ATOM 309 C MET A 20 -1.255 2.739 6.044 1.00 0.00 C ATOM 310 O MET A 20 -1.861 2.521 7.093 1.00 0.00 O ATOM 311 CB MET A 20 0.714 1.203 5.888 1.00 0.00 C ATOM 312 CG MET A 20 1.063 -0.266 5.712 1.00 0.00 C ATOM 313 SD MET A 20 2.020 -0.923 7.092 1.00 0.00 S ATOM 314 CE MET A 20 3.337 -1.766 6.220 1.00 0.00 C ATOM 0 H MET A 20 0.522 1.845 3.515 1.00 0.00 H new ATOM 0 HA MET A 20 -1.302 0.742 5.292 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.505 1.811 5.450 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.685 1.436 6.952 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.145 -0.843 5.604 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.629 -0.393 4.789 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.866 -2.425 6.909 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.915 -2.355 5.406 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.033 -1.032 5.814 1.00 0.00 H new ATOM 324 N THR A 21 -1.109 3.959 5.536 1.00 0.00 N ATOM 325 CA THR A 21 -1.663 5.132 6.198 1.00 0.00 C ATOM 326 C THR A 21 -3.194 5.126 6.150 1.00 0.00 C ATOM 327 O THR A 21 -3.847 5.807 6.940 1.00 0.00 O ATOM 328 CB THR A 21 -1.100 6.411 5.556 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.125 7.000 6.398 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.141 7.474 5.260 1.00 0.00 C ATOM 0 H THR A 21 -0.612 4.160 4.668 1.00 0.00 H new ATOM 0 HA THR A 21 -1.369 5.106 7.247 1.00 0.00 H new ATOM 0 HB THR A 21 -0.677 6.080 4.607 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.770 6.776 6.069 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.658 8.341 4.809 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.884 7.073 4.571 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.630 7.773 6.187 1.00 0.00 H new ATOM 338 N HIS A 22 -3.761 4.364 5.217 1.00 0.00 N ATOM 339 CA HIS A 22 -5.215 4.293 5.078 1.00 0.00 C ATOM 340 C HIS A 22 -5.716 2.857 4.973 1.00 0.00 C ATOM 341 O HIS A 22 -6.921 2.611 5.020 1.00 0.00 O ATOM 342 CB HIS A 22 -5.671 5.076 3.845 1.00 0.00 C ATOM 343 CG HIS A 22 -5.091 4.581 2.549 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.840 5.417 1.482 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.712 3.338 2.142 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.335 4.716 0.484 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.244 3.455 0.858 1.00 0.00 N ATOM 0 H HIS A 22 -3.242 3.792 4.551 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.640 4.734 5.979 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.758 5.033 3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.401 6.124 3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.769 2.429 2.722 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.045 5.110 -0.479 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.884 2.691 0.286 1.00 0.00 H new ATOM 356 N CYS A 23 -4.801 1.915 4.797 1.00 0.00 N ATOM 357 CA CYS A 23 -5.165 0.526 4.650 1.00 0.00 C ATOM 358 C CYS A 23 -4.678 -0.305 5.834 1.00 0.00 C ATOM 359 O CYS A 23 -5.299 -1.302 6.201 1.00 0.00 O ATOM 360 CB CYS A 23 -4.560 0.016 3.353 1.00 0.00 C ATOM 361 SG CYS A 23 -5.690 0.064 1.920 1.00 0.00 S ATOM 0 H CYS A 23 -3.798 2.095 4.753 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.251 0.434 4.623 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.675 0.609 3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.226 -1.011 3.502 1.00 0.00 H new ATOM 366 N GLN A 24 -3.560 0.113 6.425 1.00 0.00 N ATOM 367 CA GLN A 24 -2.979 -0.587 7.569 1.00 0.00 C ATOM 368 C GLN A 24 -2.932 -2.096 7.332 1.00 0.00 C ATOM 369 O GLN A 24 -3.168 -2.565 6.219 1.00 0.00 O ATOM 370 CB GLN A 24 -3.772 -0.276 8.843 1.00 0.00 C ATOM 371 CG GLN A 24 -5.163 -0.889 8.869 1.00 0.00 C ATOM 372 CD GLN A 24 -5.801 -0.829 10.243 1.00 0.00 C ATOM 373 OE1 GLN A 24 -5.333 -0.110 11.126 1.00 0.00 O ATOM 374 NE2 GLN A 24 -6.874 -1.588 10.431 1.00 0.00 N ATOM 0 H GLN A 24 -3.037 0.937 6.129 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.955 -0.233 7.692 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.211 -0.636 9.705 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.860 0.805 8.949 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.799 -0.367 8.154 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.104 -1.928 8.545 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.228 -2.169 9.671 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.345 -1.590 11.336 1.00 0.00 H new ATOM 383 N ALA A 25 -2.622 -2.847 8.390 1.00 0.00 N ATOM 384 CA ALA A 25 -2.538 -4.307 8.316 1.00 0.00 C ATOM 385 C ALA A 25 -1.168 -4.752 7.817 1.00 0.00 C ATOM 386 O ALA A 25 -1.014 -5.139 6.659 1.00 0.00 O ATOM 387 CB ALA A 25 -3.640 -4.877 7.429 1.00 0.00 C ATOM 0 H ALA A 25 -2.424 -2.465 9.315 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.678 -4.696 9.324 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.553 -5.963 7.393 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.613 -4.605 7.837 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.543 -4.471 6.422 1.00 0.00 H new ATOM 393 N GLY A 26 -0.176 -4.695 8.699 1.00 0.00 N ATOM 394 CA GLY A 26 1.169 -5.095 8.329 1.00 0.00 C ATOM 395 C GLY A 26 1.914 -5.753 9.473 1.00 0.00 C ATOM 396 O GLY A 26 2.151 -6.961 9.455 1.00 0.00 O ATOM 0 H GLY A 26 -0.279 -4.379 9.663 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.121 -5.785 7.487 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.725 -4.220 7.993 1.00 0.00 H new ATOM 400 N LYS A 27 2.285 -4.958 10.471 1.00 0.00 N ATOM 401 CA LYS A 27 3.008 -5.470 11.629 1.00 0.00 C ATOM 402 C LYS A 27 3.092 -4.416 12.728 1.00 0.00 C ATOM 403 O LYS A 27 2.213 -4.414 13.614 1.00 0.00 O ATOM 404 CB LYS A 27 4.414 -5.914 11.223 1.00 0.00 C ATOM 405 CG LYS A 27 4.910 -7.134 11.983 1.00 0.00 C ATOM 406 CD LYS A 27 5.853 -7.972 11.136 1.00 0.00 C ATOM 407 CE LYS A 27 5.653 -9.458 11.385 1.00 0.00 C ATOM 408 NZ LYS A 27 6.053 -9.850 12.765 1.00 0.00 N ATOM 409 OXT LYS A 27 4.039 -3.601 12.693 1.00 1.00 O ATOM 0 H LYS A 27 2.097 -3.956 10.501 1.00 0.00 H new ATOM 0 HA LYS A 27 2.461 -6.329 12.017 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.423 -6.133 10.155 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.108 -5.089 11.385 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.421 -6.815 12.891 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.060 -7.742 12.292 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.688 -7.753 10.081 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.884 -7.700 11.360 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.606 -9.715 11.224 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.236 -10.029 10.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.901 -10.871 12.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.059 -9.629 12.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.479 -9.325 13.455 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.273 -0.026 0.105 1.00 1.00 ZN