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+ 148:sc= -0.962 (180deg=-0.099) USER MOD Set 1.2: A 20 MET CE :methyl -168:sc= -2.11 (180deg=-1.2) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 12 THR OG1 : rot 94:sc= 0.124 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= -3.66 X(o=-3.7,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 102:sc= 0.0567 USER MOD Single : A 22 HIS : no HD1:sc= -5.74! C(o=-5.7!,f=-8.7!) USER MOD Single : A 24 GLN : amide:sc= -0.0435 K(o=-0.044,f=-1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.219 -3.006 3.938 1.00 0.00 N ATOM 2 CA GLU A 1 2.050 -2.914 2.709 1.00 0.00 C ATOM 3 C GLU A 1 1.185 -2.747 1.468 1.00 0.00 C ATOM 4 O GLU A 1 0.155 -3.405 1.320 1.00 0.00 O ATOM 5 CB GLU A 1 2.899 -4.181 2.597 1.00 0.00 C ATOM 6 CG GLU A 1 4.214 -4.102 3.355 1.00 0.00 C ATOM 7 CD GLU A 1 5.327 -4.874 2.674 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.215 -6.113 2.573 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.312 -4.238 2.242 1.00 0.00 O ATOM 0 H1 GLU A 1 1.691 -3.622 4.631 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.096 -2.057 4.345 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.288 -3.404 3.699 1.00 0.00 H new ATOM 0 HA GLU A 1 2.693 -2.037 2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.324 -5.028 2.971 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.107 -4.377 1.545 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.510 -3.058 3.455 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.072 -4.490 4.363 1.00 0.00 H new ATOM 18 N VAL A 2 1.613 -1.859 0.581 1.00 0.00 N ATOM 19 CA VAL A 2 0.885 -1.591 -0.651 1.00 0.00 C ATOM 20 C VAL A 2 0.868 -2.816 -1.561 1.00 0.00 C ATOM 21 O VAL A 2 -0.077 -3.022 -2.324 1.00 0.00 O ATOM 22 CB VAL A 2 1.503 -0.399 -1.406 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.872 -0.761 -1.967 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.572 0.078 -2.511 1.00 0.00 C ATOM 0 H VAL A 2 2.465 -1.310 0.693 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.140 -1.346 -0.374 1.00 0.00 H new ATOM 0 HB VAL A 2 1.637 0.419 -0.698 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.287 0.097 -2.495 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.537 -1.041 -1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.772 -1.599 -2.657 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.027 0.920 -3.032 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.399 -0.734 -3.217 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.378 0.390 -2.077 1.00 0.00 H new ATOM 34 N ARG A 3 1.919 -3.625 -1.476 1.00 0.00 N ATOM 35 CA ARG A 3 2.025 -4.828 -2.291 1.00 0.00 C ATOM 36 C ARG A 3 0.984 -5.862 -1.876 1.00 0.00 C ATOM 37 O ARG A 3 0.542 -6.673 -2.690 1.00 0.00 O ATOM 38 CB ARG A 3 3.429 -5.426 -2.174 1.00 0.00 C ATOM 39 CG ARG A 3 3.878 -6.171 -3.420 1.00 0.00 C ATOM 40 CD ARG A 3 4.726 -5.289 -4.322 1.00 0.00 C ATOM 41 NE ARG A 3 4.623 -5.680 -5.726 1.00 0.00 N ATOM 42 CZ ARG A 3 5.499 -5.323 -6.662 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.544 -4.566 -6.348 1.00 0.00 N ATOM 44 NH2 ARG A 3 5.330 -5.722 -7.915 1.00 0.00 N ATOM 0 H ARG A 3 2.709 -3.469 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 3 1.840 -4.550 -3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.139 -4.626 -1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.455 -6.108 -1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.449 -7.053 -3.131 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.005 -6.522 -3.970 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.413 -4.251 -4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.768 -5.343 -4.006 1.00 0.00 H new ATOM 0 HE ARG A 3 3.833 -6.261 -6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.678 -4.256 -5.386 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.213 -4.295 -7.069 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.528 -6.303 -8.162 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.001 -5.448 -8.632 1.00 0.00 H new ATOM 58 N ALA A 4 0.596 -5.830 -0.605 1.00 0.00 N ATOM 59 CA ALA A 4 -0.393 -6.767 -0.086 1.00 0.00 C ATOM 60 C ALA A 4 -1.801 -6.177 -0.117 1.00 0.00 C ATOM 61 O ALA A 4 -2.762 -6.828 0.293 1.00 0.00 O ATOM 62 CB ALA A 4 -0.027 -7.190 1.328 1.00 0.00 C ATOM 0 H ALA A 4 0.951 -5.166 0.083 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.389 -7.644 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.774 -7.890 1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.951 -7.672 1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.005 -6.312 1.974 1.00 0.00 H new ATOM 68 N CYS A 5 -1.921 -4.947 -0.605 1.00 0.00 N ATOM 69 CA CYS A 5 -3.216 -4.284 -0.686 1.00 0.00 C ATOM 70 C CYS A 5 -4.046 -4.849 -1.832 1.00 0.00 C ATOM 71 O CYS A 5 -3.511 -5.465 -2.755 1.00 0.00 O ATOM 72 CB CYS A 5 -3.044 -2.779 -0.881 1.00 0.00 C ATOM 73 SG CYS A 5 -4.548 -1.819 -0.522 1.00 0.00 S ATOM 0 H CYS A 5 -1.139 -4.391 -0.950 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.737 -4.466 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.237 -2.428 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.738 -2.587 -1.909 1.00 0.00 H new ATOM 78 N SER A 6 -5.352 -4.623 -1.774 1.00 0.00 N ATOM 79 CA SER A 6 -6.256 -5.097 -2.813 1.00 0.00 C ATOM 80 C SER A 6 -6.970 -3.925 -3.485 1.00 0.00 C ATOM 81 O SER A 6 -7.998 -4.107 -4.137 1.00 0.00 O ATOM 82 CB SER A 6 -7.283 -6.065 -2.223 1.00 0.00 C ATOM 83 OG SER A 6 -6.653 -7.058 -1.432 1.00 0.00 O ATOM 0 H SER A 6 -5.809 -4.114 -1.018 1.00 0.00 H new ATOM 0 HA SER A 6 -5.665 -5.621 -3.565 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.000 -5.513 -1.616 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.845 -6.539 -3.028 1.00 0.00 H new ATOM 0 HG SER A 6 -7.331 -7.663 -1.065 1.00 0.00 H new ATOM 89 N LEU A 7 -6.423 -2.720 -3.321 1.00 0.00 N ATOM 90 CA LEU A 7 -7.018 -1.528 -3.914 1.00 0.00 C ATOM 91 C LEU A 7 -6.217 -1.056 -5.126 1.00 0.00 C ATOM 92 O LEU A 7 -4.989 -1.139 -5.139 1.00 0.00 O ATOM 93 CB LEU A 7 -7.101 -0.403 -2.881 1.00 0.00 C ATOM 94 CG LEU A 7 -7.916 -0.731 -1.627 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.250 -0.155 -0.385 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.337 -0.204 -1.765 1.00 0.00 C ATOM 0 H LEU A 7 -5.573 -2.547 -2.785 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.024 -1.788 -4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.089 -0.134 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.535 0.476 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.958 -1.815 -1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.846 -0.400 0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.252 -0.580 -0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.174 0.928 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.903 -0.445 -0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.313 0.877 -1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.814 -0.666 -2.629 1.00 0.00 H new ATOM 108 N PRO A 8 -6.906 -0.544 -6.163 1.00 0.00 N ATOM 109 CA PRO A 8 -6.254 -0.052 -7.378 1.00 0.00 C ATOM 110 C PRO A 8 -5.666 1.347 -7.197 1.00 0.00 C ATOM 111 O PRO A 8 -4.940 1.841 -8.059 1.00 0.00 O ATOM 112 CB PRO A 8 -7.396 -0.024 -8.389 1.00 0.00 C ATOM 113 CG PRO A 8 -8.612 0.247 -7.571 1.00 0.00 C ATOM 114 CD PRO A 8 -8.374 -0.402 -6.231 1.00 0.00 C ATOM 0 HA PRO A 8 -5.411 -0.675 -7.676 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.242 0.751 -9.140 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.479 -0.972 -8.921 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.775 1.319 -7.460 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.502 -0.163 -8.049 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.754 0.213 -5.416 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.873 -1.369 -6.161 1.00 0.00 H new ATOM 122 N HIS A 9 -5.985 1.979 -6.070 1.00 0.00 N ATOM 123 CA HIS A 9 -5.488 3.319 -5.775 1.00 0.00 C ATOM 124 C HIS A 9 -4.066 3.259 -5.239 1.00 0.00 C ATOM 125 O HIS A 9 -3.175 3.959 -5.720 1.00 0.00 O ATOM 126 CB HIS A 9 -6.390 4.004 -4.747 1.00 0.00 C ATOM 127 CG HIS A 9 -6.122 5.469 -4.602 1.00 0.00 C ATOM 128 ND1 HIS A 9 -6.976 6.443 -5.077 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.086 6.125 -4.029 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.475 7.635 -4.803 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.330 7.469 -4.167 1.00 0.00 N ATOM 0 H HIS A 9 -6.586 1.584 -5.346 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.493 3.893 -6.701 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.431 3.860 -5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.257 3.521 -3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.228 5.675 -3.552 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.926 8.583 -5.056 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.724 8.218 -3.832 1.00 0.00 H new ATOM 140 N CYS A 10 -3.867 2.416 -4.235 1.00 0.00 N ATOM 141 CA CYS A 10 -2.559 2.253 -3.617 1.00 0.00 C ATOM 142 C CYS A 10 -1.559 1.662 -4.606 1.00 0.00 C ATOM 143 O CYS A 10 -0.352 1.867 -4.480 1.00 0.00 O ATOM 144 CB CYS A 10 -2.667 1.360 -2.380 1.00 0.00 C ATOM 145 SG CYS A 10 -4.133 1.688 -1.346 1.00 0.00 S ATOM 0 H CYS A 10 -4.599 1.832 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.200 3.237 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.687 0.318 -2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.771 1.490 -1.772 1.00 0.00 H new ATOM 150 N ARG A 11 -2.069 0.930 -5.593 1.00 0.00 N ATOM 151 CA ARG A 11 -1.216 0.316 -6.604 1.00 0.00 C ATOM 152 C ARG A 11 -0.693 1.367 -7.577 1.00 0.00 C ATOM 153 O ARG A 11 -1.273 1.587 -8.641 1.00 0.00 O ATOM 154 CB ARG A 11 -1.986 -0.765 -7.364 1.00 0.00 C ATOM 155 CG ARG A 11 -1.115 -1.592 -8.295 1.00 0.00 C ATOM 156 CD ARG A 11 -1.878 -2.775 -8.870 1.00 0.00 C ATOM 157 NE ARG A 11 -1.053 -3.979 -8.935 1.00 0.00 N ATOM 158 CZ ARG A 11 -1.464 -5.131 -9.461 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.686 -5.239 -9.968 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.651 -6.178 -9.480 1.00 0.00 N ATOM 0 H ARG A 11 -3.065 0.749 -5.713 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.366 -0.144 -6.100 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.468 -1.429 -6.646 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.779 -0.294 -7.945 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.751 -0.963 -9.108 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.240 -1.951 -7.753 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.758 -2.971 -8.257 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.234 -2.525 -9.869 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.107 -3.934 -8.555 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.316 -4.437 -9.956 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.995 -6.124 -10.370 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.289 -6.101 -9.092 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.966 -7.061 -9.883 1.00 0.00 H new ATOM 174 N THR A 12 0.403 2.017 -7.202 1.00 0.00 N ATOM 175 CA THR A 12 1.005 3.051 -8.035 1.00 0.00 C ATOM 176 C THR A 12 2.532 2.981 -7.962 1.00 0.00 C ATOM 177 O THR A 12 3.159 2.208 -8.688 1.00 0.00 O ATOM 178 CB THR A 12 0.509 4.428 -7.590 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.898 4.523 -7.731 1.00 0.00 O ATOM 180 CG2 THR A 12 1.127 5.571 -8.365 1.00 0.00 C ATOM 0 H THR A 12 0.894 1.845 -6.324 1.00 0.00 H new ATOM 0 HA THR A 12 0.708 2.886 -9.071 1.00 0.00 H new ATOM 0 HB THR A 12 0.810 4.518 -6.546 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.329 4.282 -6.884 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.730 6.517 -7.997 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.209 5.556 -8.234 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.888 5.464 -9.423 1.00 0.00 H new ATOM 188 N MET A 13 3.126 3.777 -7.074 1.00 0.00 N ATOM 189 CA MET A 13 4.571 3.785 -6.903 1.00 0.00 C ATOM 190 C MET A 13 4.959 2.967 -5.676 1.00 0.00 C ATOM 191 O MET A 13 6.038 3.147 -5.114 1.00 0.00 O ATOM 192 CB MET A 13 5.084 5.219 -6.762 1.00 0.00 C ATOM 193 CG MET A 13 4.657 6.133 -7.899 1.00 0.00 C ATOM 194 SD MET A 13 5.923 6.292 -9.174 1.00 0.00 S ATOM 195 CE MET A 13 7.011 7.499 -8.421 1.00 0.00 C ATOM 0 H MET A 13 2.626 4.423 -6.464 1.00 0.00 H new ATOM 0 HA MET A 13 5.028 3.337 -7.786 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.725 5.633 -5.820 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.173 5.203 -6.709 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.742 5.746 -8.347 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.424 7.120 -7.499 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.846 7.703 -9.091 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.460 8.421 -8.237 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.390 7.108 -7.477 1.00 0.00 H new ATOM 205 N LYS A 14 4.058 2.074 -5.265 1.00 0.00 N ATOM 206 CA LYS A 14 4.281 1.220 -4.103 1.00 0.00 C ATOM 207 C LYS A 14 4.650 2.045 -2.874 1.00 0.00 C ATOM 208 O LYS A 14 5.398 1.589 -2.009 1.00 0.00 O ATOM 209 CB LYS A 14 5.363 0.169 -4.395 1.00 0.00 C ATOM 210 CG LYS A 14 6.781 0.720 -4.436 1.00 0.00 C ATOM 211 CD LYS A 14 7.807 -0.368 -4.166 1.00 0.00 C ATOM 212 CE LYS A 14 7.817 -0.774 -2.701 1.00 0.00 C ATOM 213 NZ LYS A 14 9.056 -1.516 -2.338 1.00 0.00 N ATOM 0 H LYS A 14 3.160 1.925 -5.726 1.00 0.00 H new ATOM 0 HA LYS A 14 3.347 0.700 -3.890 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.311 -0.609 -3.634 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.143 -0.305 -5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.971 1.167 -5.412 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.886 1.513 -3.696 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.587 -1.238 -4.784 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.797 -0.015 -4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.731 0.116 -2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.947 -1.396 -2.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.023 -1.775 -1.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.126 -2.379 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.885 -0.914 -2.514 1.00 0.00 H new ATOM 227 N ASN A 15 4.112 3.258 -2.801 1.00 0.00 N ATOM 228 CA ASN A 15 4.373 4.142 -1.679 1.00 0.00 C ATOM 229 C ASN A 15 3.733 3.593 -0.408 1.00 0.00 C ATOM 230 O ASN A 15 2.699 4.085 0.043 1.00 0.00 O ATOM 231 CB ASN A 15 3.837 5.542 -1.978 1.00 0.00 C ATOM 232 CG ASN A 15 2.433 5.520 -2.552 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.533 4.889 -1.999 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.240 6.211 -3.670 1.00 0.00 N ATOM 0 H ASN A 15 3.491 3.649 -3.510 1.00 0.00 H new ATOM 0 HA ASN A 15 5.451 4.202 -1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.841 6.132 -1.061 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.505 6.040 -2.681 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.317 6.232 -4.103 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.015 6.720 -4.095 1.00 0.00 H new ATOM 241 N VAL A 16 4.354 2.562 0.159 1.00 0.00 N ATOM 242 CA VAL A 16 3.849 1.928 1.375 1.00 0.00 C ATOM 243 C VAL A 16 3.437 2.959 2.421 1.00 0.00 C ATOM 244 O VAL A 16 2.423 2.794 3.100 1.00 0.00 O ATOM 245 CB VAL A 16 4.896 0.983 1.991 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.291 0.186 3.136 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.469 0.055 0.930 1.00 0.00 C ATOM 0 H VAL A 16 5.211 2.146 -0.205 1.00 0.00 H new ATOM 0 HA VAL A 16 2.972 1.352 1.080 1.00 0.00 H new ATOM 0 HB VAL A 16 5.711 1.587 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.047 -0.476 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.936 0.869 3.907 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.456 -0.408 2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.207 -0.605 1.385 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.666 -0.542 0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.944 0.647 0.148 1.00 0.00 H new ATOM 257 N LEU A 17 4.224 4.022 2.550 1.00 0.00 N ATOM 258 CA LEU A 17 3.929 5.071 3.518 1.00 0.00 C ATOM 259 C LEU A 17 2.573 5.701 3.231 1.00 0.00 C ATOM 260 O LEU A 17 1.837 6.068 4.146 1.00 0.00 O ATOM 261 CB LEU A 17 5.022 6.140 3.492 1.00 0.00 C ATOM 262 CG LEU A 17 6.450 5.609 3.632 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.420 6.476 2.845 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.853 5.549 5.097 1.00 0.00 C ATOM 0 H LEU A 17 5.068 4.179 1.999 1.00 0.00 H new ATOM 0 HA LEU A 17 3.899 4.622 4.511 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.946 6.693 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.834 6.850 4.297 1.00 0.00 H new ATOM 0 HG LEU A 17 6.485 4.599 3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.431 6.084 2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.142 6.469 1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.384 7.498 3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.871 5.169 5.179 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.803 6.548 5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.174 4.886 5.634 1.00 0.00 H new ATOM 276 N ASN A 18 2.252 5.810 1.952 1.00 0.00 N ATOM 277 CA ASN A 18 0.981 6.383 1.525 1.00 0.00 C ATOM 278 C ASN A 18 -0.155 5.389 1.737 1.00 0.00 C ATOM 279 O ASN A 18 -1.281 5.772 2.056 1.00 0.00 O ATOM 280 CB ASN A 18 1.050 6.797 0.053 1.00 0.00 C ATOM 281 CG ASN A 18 0.784 8.276 -0.145 1.00 0.00 C ATOM 282 OD1 ASN A 18 1.584 9.122 0.257 1.00 0.00 O ATOM 283 ND2 ASN A 18 -0.345 8.597 -0.766 1.00 0.00 N ATOM 0 H ASN A 18 2.855 5.508 1.187 1.00 0.00 H new ATOM 0 HA ASN A 18 0.785 7.268 2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.035 6.551 -0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.323 6.220 -0.518 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.578 9.577 -0.927 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.979 7.864 -1.083 1.00 0.00 H new ATOM 290 N HIS A 19 0.152 4.112 1.549 1.00 0.00 N ATOM 291 CA HIS A 19 -0.837 3.054 1.709 1.00 0.00 C ATOM 292 C HIS A 19 -1.123 2.793 3.188 1.00 0.00 C ATOM 293 O HIS A 19 -2.257 2.929 3.643 1.00 0.00 O ATOM 294 CB HIS A 19 -0.357 1.771 1.011 1.00 0.00 C ATOM 295 CG HIS A 19 -0.935 0.508 1.576 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.212 0.096 1.278 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.378 -0.384 2.431 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.402 -1.018 1.952 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.318 -1.353 2.665 1.00 0.00 N ATOM 0 H HIS A 19 1.081 3.783 1.285 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.767 3.377 1.242 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.610 1.831 -0.048 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.730 1.720 1.077 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.617 -0.339 2.848 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.317 -1.591 1.933 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.213 -2.171 3.265 1.00 0.00 H new ATOM 307 N MET A 20 -0.092 2.415 3.933 1.00 0.00 N ATOM 308 CA MET A 20 -0.243 2.133 5.358 1.00 0.00 C ATOM 309 C MET A 20 -0.871 3.314 6.096 1.00 0.00 C ATOM 310 O MET A 20 -1.452 3.147 7.169 1.00 0.00 O ATOM 311 CB MET A 20 1.113 1.792 5.978 1.00 0.00 C ATOM 312 CG MET A 20 1.456 0.313 5.916 1.00 0.00 C ATOM 313 SD MET A 20 1.102 -0.548 7.460 1.00 0.00 S ATOM 314 CE MET A 20 0.715 -2.188 6.852 1.00 0.00 C ATOM 0 H MET A 20 0.856 2.296 3.577 1.00 0.00 H new ATOM 0 HA MET A 20 -0.910 1.277 5.459 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.890 2.358 5.465 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.118 2.114 7.019 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.893 -0.153 5.107 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.513 0.199 5.675 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.271 -2.778 7.654 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.010 -2.112 6.024 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.628 -2.673 6.507 1.00 0.00 H new ATOM 324 N THR A 21 -0.749 4.505 5.520 1.00 0.00 N ATOM 325 CA THR A 21 -1.301 5.708 6.129 1.00 0.00 C ATOM 326 C THR A 21 -2.832 5.686 6.109 1.00 0.00 C ATOM 327 O THR A 21 -3.478 6.406 6.871 1.00 0.00 O ATOM 328 CB THR A 21 -0.761 6.955 5.410 1.00 0.00 C ATOM 329 OG1 THR A 21 0.223 7.596 6.201 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.817 7.992 5.078 1.00 0.00 C ATOM 0 H THR A 21 -0.272 4.662 4.632 1.00 0.00 H new ATOM 0 HA THR A 21 -0.988 5.742 7.173 1.00 0.00 H new ATOM 0 HB THR A 21 -0.352 6.577 4.473 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.114 7.378 5.855 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.350 8.838 4.573 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.569 7.549 4.425 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.291 8.335 5.997 1.00 0.00 H new ATOM 338 N HIS A 22 -3.409 4.869 5.232 1.00 0.00 N ATOM 339 CA HIS A 22 -4.865 4.779 5.123 1.00 0.00 C ATOM 340 C HIS A 22 -5.354 3.335 5.098 1.00 0.00 C ATOM 341 O HIS A 22 -6.558 3.083 5.142 1.00 0.00 O ATOM 342 CB HIS A 22 -5.349 5.493 3.860 1.00 0.00 C ATOM 343 CG HIS A 22 -4.798 4.928 2.580 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.585 5.701 1.459 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.412 3.667 2.238 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.098 4.949 0.491 1.00 0.00 C ATOM 347 NE2 HIS A 22 -3.980 3.713 0.938 1.00 0.00 N ATOM 0 H HIS A 22 -2.897 4.264 4.590 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.278 5.262 6.009 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.437 5.447 3.825 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.077 6.546 3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.441 2.794 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.839 5.288 -0.501 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.625 2.921 0.403 1.00 0.00 H new ATOM 356 N CYS A 23 -4.430 2.390 4.996 1.00 0.00 N ATOM 357 CA CYS A 23 -4.784 0.993 4.929 1.00 0.00 C ATOM 358 C CYS A 23 -4.256 0.230 6.140 1.00 0.00 C ATOM 359 O CYS A 23 -3.566 0.793 6.989 1.00 0.00 O ATOM 360 CB CYS A 23 -4.207 0.422 3.645 1.00 0.00 C ATOM 361 SG CYS A 23 -5.376 0.380 2.243 1.00 0.00 S ATOM 0 H CYS A 23 -3.427 2.574 4.958 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.869 0.890 4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.337 1.012 3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.855 -0.591 3.839 1.00 0.00 H new ATOM 366 N GLN A 24 -4.586 -1.056 6.212 1.00 0.00 N ATOM 367 CA GLN A 24 -4.145 -1.897 7.319 1.00 0.00 C ATOM 368 C GLN A 24 -3.605 -3.229 6.808 1.00 0.00 C ATOM 369 O GLN A 24 -3.639 -3.502 5.608 1.00 0.00 O ATOM 370 CB GLN A 24 -5.299 -2.141 8.293 1.00 0.00 C ATOM 371 CG GLN A 24 -6.461 -2.905 7.680 1.00 0.00 C ATOM 372 CD GLN A 24 -7.716 -2.837 8.529 1.00 0.00 C ATOM 373 OE1 GLN A 24 -7.979 -1.831 9.187 1.00 0.00 O ATOM 374 NE2 GLN A 24 -8.497 -3.911 8.517 1.00 0.00 N ATOM 0 H GLN A 24 -5.157 -1.538 5.517 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.342 -1.376 7.841 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.925 -2.694 9.155 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.661 -1.181 8.663 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.674 -2.502 6.690 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.174 -3.948 7.545 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.239 -4.723 7.956 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.355 -3.924 9.069 1.00 0.00 H new ATOM 383 N ALA A 25 -3.106 -4.052 7.731 1.00 0.00 N ATOM 384 CA ALA A 25 -2.552 -5.364 7.393 1.00 0.00 C ATOM 385 C ALA A 25 -1.096 -5.249 6.959 1.00 0.00 C ATOM 386 O ALA A 25 -0.804 -4.925 5.808 1.00 0.00 O ATOM 387 CB ALA A 25 -3.379 -6.047 6.309 1.00 0.00 C ATOM 0 H ALA A 25 -3.074 -3.831 8.726 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.593 -5.980 8.292 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.944 -7.019 6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.402 -6.181 6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.383 -5.429 5.411 1.00 0.00 H new ATOM 393 N GLY A 26 -0.184 -5.517 7.888 1.00 0.00 N ATOM 394 CA GLY A 26 1.232 -5.437 7.582 1.00 0.00 C ATOM 395 C GLY A 26 2.074 -5.130 8.805 1.00 0.00 C ATOM 396 O GLY A 26 2.946 -4.262 8.764 1.00 0.00 O ATOM 0 H GLY A 26 -0.401 -5.788 8.847 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.560 -6.381 7.147 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.395 -4.665 6.830 1.00 0.00 H new ATOM 400 N LYS A 27 1.812 -5.842 9.896 1.00 0.00 N ATOM 401 CA LYS A 27 2.552 -5.640 11.136 1.00 0.00 C ATOM 402 C LYS A 27 2.386 -4.211 11.643 1.00 0.00 C ATOM 403 O LYS A 27 1.581 -4.004 12.575 1.00 0.00 O ATOM 404 CB LYS A 27 4.035 -5.951 10.926 1.00 0.00 C ATOM 405 CG LYS A 27 4.721 -6.508 12.162 1.00 0.00 C ATOM 406 CD LYS A 27 5.824 -7.487 11.794 1.00 0.00 C ATOM 407 CE LYS A 27 5.255 -8.790 11.256 1.00 0.00 C ATOM 408 NZ LYS A 27 5.046 -9.793 12.336 1.00 0.00 N ATOM 409 OXT LYS A 27 3.063 -3.311 11.103 1.00 1.00 O ATOM 0 H LYS A 27 1.093 -6.564 9.947 1.00 0.00 H new ATOM 0 HA LYS A 27 2.148 -6.321 11.886 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.135 -6.668 10.111 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.548 -5.041 10.615 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.140 -5.689 12.747 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.986 -7.007 12.793 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.477 -7.037 11.046 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.438 -7.691 12.671 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.307 -8.593 10.755 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.932 -9.200 10.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.657 -10.667 11.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.955 -10.001 12.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.380 -9.413 13.039 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.003 0.201 0.401 1.00 1.00 ZN