USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 289 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 11 HIS HE2 : A 11 HIS NE2 : A 54H ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 55H ZNZN :(H bumps) USER MOD Set 1.1: A 8 LYS NZ :NH3+ 174:sc= 0.451 (180deg=0) USER MOD Set 1.2: A 18 GLN : amide:sc= 0.405 K(o=0.86,f=-2.7) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.954 K(o=0.95,f=-0.41) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 168:sc= -0.0033 (180deg=-0.2) USER MOD Single : A 21 GLN : amide:sc= 0.192 X(o=0.19,f=0) USER MOD Single : A 26 ASN : amide:sc= -1.66 X(o=-1.7,f=-1.9) USER MOD Single : A 29 SER OG : rot 98:sc= 1.19 USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0.224 (180deg=0.219) USER MOD Single : A 36 GLN : amide:sc= 0.0512 K(o=0.051,f=-0.61) USER MOD Single : A 39 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0115) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.011 2.377 8.015 1.00 0.00 N ATOM 2 CA LEU A 1 -8.599 1.677 6.860 1.00 0.00 C ATOM 3 C LEU A 1 -7.931 2.131 5.563 1.00 0.00 C ATOM 4 O LEU A 1 -8.279 3.185 5.029 1.00 0.00 O ATOM 5 CB LEU A 1 -10.121 1.895 6.823 1.00 0.00 C ATOM 6 CG LEU A 1 -10.824 1.254 5.613 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.589 -0.258 5.549 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.328 1.534 5.692 1.00 0.00 C ATOM 0 H1 LEU A 1 -8.476 2.057 8.888 1.00 0.00 H new ATOM 0 H2 LEU A 1 -6.994 2.167 8.067 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.147 3.402 7.906 1.00 0.00 H new ATOM 0 HA LEU A 1 -8.420 0.607 6.964 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.556 1.491 7.737 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.323 2.966 6.820 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.402 1.694 4.710 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.103 -0.670 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.520 -0.457 5.467 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -10.976 -0.725 6.455 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -12.828 1.081 4.836 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.729 1.110 6.613 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.499 2.611 5.684 1.00 0.00 H new ATOM 22 N THR A 2 -6.969 1.344 5.062 1.00 0.00 N ATOM 23 CA THR A 2 -6.302 1.636 3.804 1.00 0.00 C ATOM 24 C THR A 2 -5.805 0.365 3.124 1.00 0.00 C ATOM 25 O THR A 2 -5.448 -0.615 3.775 1.00 0.00 O ATOM 26 CB THR A 2 -5.184 2.676 3.994 1.00 0.00 C ATOM 27 OG1 THR A 2 -4.658 3.041 2.733 1.00 0.00 O ATOM 28 CG2 THR A 2 -4.049 2.160 4.886 1.00 0.00 C ATOM 0 H THR A 2 -6.639 0.495 5.520 1.00 0.00 H new ATOM 0 HA THR A 2 -7.037 2.080 3.132 1.00 0.00 H new ATOM 0 HB THR A 2 -5.626 3.540 4.490 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.947 3.705 2.855 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.286 2.932 4.988 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.445 1.909 5.870 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.607 1.271 4.435 1.00 0.00 H new ATOM 36 N CYS A 3 -5.824 0.401 1.791 1.00 0.00 N ATOM 37 CA CYS A 3 -5.490 -0.707 0.930 1.00 0.00 C ATOM 38 C CYS A 3 -3.988 -0.973 0.919 1.00 0.00 C ATOM 39 O CYS A 3 -3.211 -0.153 0.439 1.00 0.00 O ATOM 40 CB CYS A 3 -5.975 -0.397 -0.482 1.00 0.00 C ATOM 41 SG CYS A 3 -5.837 -1.792 -1.617 1.00 0.00 S ATOM 0 H CYS A 3 -6.084 1.240 1.273 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.980 -1.604 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.016 -0.078 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.401 0.441 -0.878 1.00 0.00 H new ATOM 46 N PHE A 4 -3.586 -2.158 1.378 1.00 0.00 N ATOM 47 CA PHE A 4 -2.237 -2.641 1.438 1.00 0.00 C ATOM 48 C PHE A 4 -1.805 -3.275 0.107 1.00 0.00 C ATOM 49 O PHE A 4 -0.992 -4.196 0.100 1.00 0.00 O ATOM 50 CB PHE A 4 -2.288 -3.670 2.567 1.00 0.00 C ATOM 51 CG PHE A 4 -2.898 -3.189 3.878 1.00 0.00 C ATOM 52 CD1 PHE A 4 -2.470 -1.982 4.463 1.00 0.00 C ATOM 53 CD2 PHE A 4 -3.920 -3.935 4.496 1.00 0.00 C ATOM 54 CE1 PHE A 4 -3.040 -1.535 5.667 1.00 0.00 C ATOM 55 CE2 PHE A 4 -4.496 -3.484 5.697 1.00 0.00 C ATOM 56 CZ PHE A 4 -4.056 -2.286 6.283 1.00 0.00 C ATOM 0 H PHE A 4 -4.252 -2.841 1.739 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.507 -1.852 1.617 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.855 -4.534 2.220 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.273 -4.014 2.765 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.699 -1.397 3.984 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.262 -4.856 4.047 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.698 -0.616 6.119 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.278 -4.060 6.169 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.498 -1.942 7.206 1.00 0.00 H new ATOM 66 N ASN A 5 -2.368 -2.792 -1.010 1.00 0.00 N ATOM 67 CA ASN A 5 -2.134 -3.288 -2.361 1.00 0.00 C ATOM 68 C ASN A 5 -1.930 -2.107 -3.313 1.00 0.00 C ATOM 69 O ASN A 5 -0.827 -1.934 -3.823 1.00 0.00 O ATOM 70 CB ASN A 5 -3.281 -4.223 -2.779 1.00 0.00 C ATOM 71 CG ASN A 5 -3.359 -4.442 -4.288 1.00 0.00 C ATOM 72 OD1 ASN A 5 -2.586 -5.216 -4.843 1.00 0.00 O ATOM 73 ND2 ASN A 5 -4.298 -3.764 -4.954 1.00 0.00 N ATOM 0 H ASN A 5 -3.025 -2.012 -0.989 1.00 0.00 H new ATOM 0 HA ASN A 5 -1.221 -3.883 -2.400 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.154 -5.186 -2.285 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.226 -3.807 -2.429 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.392 -3.880 -5.963 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.921 -3.130 -4.453 1.00 0.00 H new ATOM 80 N CYS A 6 -2.975 -1.304 -3.561 1.00 0.00 N ATOM 81 CA CYS A 6 -2.941 -0.147 -4.437 1.00 0.00 C ATOM 82 C CYS A 6 -2.643 1.149 -3.671 1.00 0.00 C ATOM 83 O CYS A 6 -2.217 2.126 -4.281 1.00 0.00 O ATOM 84 CB CYS A 6 -4.251 -0.067 -5.233 1.00 0.00 C ATOM 85 SG CYS A 6 -5.740 0.571 -4.409 1.00 0.00 S ATOM 0 H CYS A 6 -3.891 -1.456 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.118 -0.267 -5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.067 0.555 -6.109 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.478 -1.070 -5.595 1.00 0.00 H new ATOM 90 N GLY A 7 -2.864 1.166 -2.348 1.00 0.00 N ATOM 91 CA GLY A 7 -2.519 2.293 -1.490 1.00 0.00 C ATOM 92 C GLY A 7 -3.621 3.332 -1.309 1.00 0.00 C ATOM 93 O GLY A 7 -3.365 4.371 -0.704 1.00 0.00 O ATOM 0 H GLY A 7 -3.291 0.388 -1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.238 1.910 -0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.640 2.787 -1.903 1.00 0.00 H new ATOM 97 N LYS A 8 -4.836 3.081 -1.810 1.00 0.00 N ATOM 98 CA LYS A 8 -5.938 3.997 -1.713 1.00 0.00 C ATOM 99 C LYS A 8 -6.656 3.758 -0.381 1.00 0.00 C ATOM 100 O LYS A 8 -6.910 2.604 -0.031 1.00 0.00 O ATOM 101 CB LYS A 8 -6.855 3.676 -2.888 1.00 0.00 C ATOM 102 CG LYS A 8 -6.444 4.423 -4.164 1.00 0.00 C ATOM 103 CD LYS A 8 -7.220 3.951 -5.402 1.00 0.00 C ATOM 104 CE LYS A 8 -8.722 4.248 -5.323 1.00 0.00 C ATOM 105 NZ LYS A 8 -9.439 3.694 -6.485 1.00 0.00 N ATOM 0 H LYS A 8 -5.067 2.216 -2.299 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.623 5.040 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.839 2.603 -3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.881 3.939 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.607 5.491 -4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.376 4.283 -4.334 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.807 4.434 -6.288 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.074 2.878 -5.527 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.131 3.825 -4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.880 5.325 -5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.463 3.821 -6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.136 4.189 -7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.225 2.680 -6.574 1.00 0.00 H new ATOM 119 N PRO A 9 -7.005 4.821 0.361 1.00 0.00 N ATOM 120 CA PRO A 9 -7.725 4.697 1.613 1.00 0.00 C ATOM 121 C PRO A 9 -9.201 4.378 1.372 1.00 0.00 C ATOM 122 O PRO A 9 -9.695 4.457 0.247 1.00 0.00 O ATOM 123 CB PRO A 9 -7.558 6.046 2.312 1.00 0.00 C ATOM 124 CG PRO A 9 -7.458 7.023 1.141 1.00 0.00 C ATOM 125 CD PRO A 9 -6.716 6.217 0.075 1.00 0.00 C ATOM 0 HA PRO A 9 -7.338 3.879 2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.405 6.274 2.958 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.665 6.070 2.937 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.442 7.338 0.795 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.912 7.926 1.415 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.053 6.489 -0.925 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.644 6.410 0.114 1.00 0.00 H new ATOM 133 N GLY A 10 -9.898 4.021 2.453 1.00 0.00 N ATOM 134 CA GLY A 10 -11.335 3.786 2.445 1.00 0.00 C ATOM 135 C GLY A 10 -11.703 2.343 2.103 1.00 0.00 C ATOM 136 O GLY A 10 -12.887 2.016 2.059 1.00 0.00 O ATOM 0 H GLY A 10 -9.470 3.886 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.744 4.037 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.803 4.455 1.723 1.00 0.00 H new ATOM 140 N HIS A 11 -10.708 1.478 1.874 1.00 0.00 N ATOM 141 CA HIS A 11 -10.917 0.059 1.649 1.00 0.00 C ATOM 142 C HIS A 11 -9.650 -0.694 2.026 1.00 0.00 C ATOM 143 O HIS A 11 -8.667 -0.092 2.453 1.00 0.00 O ATOM 144 CB HIS A 11 -11.374 -0.224 0.211 1.00 0.00 C ATOM 145 CG HIS A 11 -10.349 0.019 -0.869 1.00 0.00 C ATOM 146 ND1 HIS A 11 -10.216 1.200 -1.562 1.00 0.00 N ATOM 147 CD2 HIS A 11 -9.458 -0.819 -1.481 1.00 0.00 C ATOM 148 CE1 HIS A 11 -9.288 0.978 -2.511 1.00 0.00 C ATOM 149 NE2 HIS A 11 -8.675 -0.217 -2.471 1.00 0.00 N ATOM 0 H HIS A 11 -9.727 1.756 1.841 1.00 0.00 H new ATOM 0 HA HIS A 11 -11.727 -0.297 2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -11.696 -1.264 0.151 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -12.248 0.393 0.001 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -10.720 2.070 -1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.366 -1.863 -1.220 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -9.050 1.717 -3.261 1.00 0.00 H new ATOM 157 N THR A 12 -9.703 -2.017 1.880 1.00 0.00 N ATOM 158 CA THR A 12 -8.630 -2.934 2.242 1.00 0.00 C ATOM 159 C THR A 12 -8.241 -3.748 1.014 1.00 0.00 C ATOM 160 O THR A 12 -9.055 -3.954 0.116 1.00 0.00 O ATOM 161 CB THR A 12 -9.094 -3.839 3.396 1.00 0.00 C ATOM 162 OG1 THR A 12 -9.704 -3.059 4.401 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.935 -4.609 4.040 1.00 0.00 C ATOM 0 H THR A 12 -10.519 -2.492 1.495 1.00 0.00 H new ATOM 0 HA THR A 12 -7.754 -2.382 2.582 1.00 0.00 H new ATOM 0 HB THR A 12 -9.795 -4.555 2.968 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.999 -3.641 5.133 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.317 -5.232 4.848 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.456 -5.240 3.291 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.207 -3.903 4.439 1.00 0.00 H new ATOM 171 N ALA A 13 -6.993 -4.221 0.974 1.00 0.00 N ATOM 172 CA ALA A 13 -6.493 -5.024 -0.130 1.00 0.00 C ATOM 173 C ALA A 13 -7.309 -6.289 -0.365 1.00 0.00 C ATOM 174 O ALA A 13 -7.399 -6.763 -1.495 1.00 0.00 O ATOM 175 CB ALA A 13 -5.031 -5.381 0.125 1.00 0.00 C ATOM 0 H ALA A 13 -6.306 -4.055 1.709 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.585 -4.424 -1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.654 -5.983 -0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.442 -4.467 0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.951 -5.948 1.053 1.00 0.00 H new ATOM 181 N ARG A 14 -7.919 -6.807 0.701 1.00 0.00 N ATOM 182 CA ARG A 14 -8.810 -7.953 0.647 1.00 0.00 C ATOM 183 C ARG A 14 -9.975 -7.687 -0.298 1.00 0.00 C ATOM 184 O ARG A 14 -10.354 -8.537 -1.100 1.00 0.00 O ATOM 185 CB ARG A 14 -9.333 -8.203 2.064 1.00 0.00 C ATOM 186 CG ARG A 14 -10.111 -9.516 2.229 1.00 0.00 C ATOM 187 CD ARG A 14 -9.253 -10.754 1.939 1.00 0.00 C ATOM 188 NE ARG A 14 -9.970 -11.988 2.285 1.00 0.00 N ATOM 189 CZ ARG A 14 -9.485 -13.230 2.116 1.00 0.00 C ATOM 190 NH1 ARG A 14 -8.261 -13.423 1.604 1.00 0.00 N ATOM 191 NH2 ARG A 14 -10.233 -14.286 2.463 1.00 0.00 N ATOM 0 H ARG A 14 -7.802 -6.430 1.642 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.273 -8.825 0.274 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.490 -8.205 2.755 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.979 -7.373 2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.499 -9.578 3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.971 -9.510 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.980 -10.772 0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.325 -10.698 2.507 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.905 -11.896 2.683 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.687 -12.623 1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.903 -14.370 1.480 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.165 -14.145 2.853 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.871 -15.231 2.337 1.00 0.00 H new ATOM 205 N MET A 15 -10.535 -6.486 -0.165 1.00 0.00 N ATOM 206 CA MET A 15 -11.663 -6.010 -0.941 1.00 0.00 C ATOM 207 C MET A 15 -11.237 -5.615 -2.354 1.00 0.00 C ATOM 208 O MET A 15 -11.964 -5.850 -3.317 1.00 0.00 O ATOM 209 CB MET A 15 -12.277 -4.803 -0.224 1.00 0.00 C ATOM 210 CG MET A 15 -12.928 -5.204 1.106 1.00 0.00 C ATOM 211 SD MET A 15 -13.855 -3.898 1.965 1.00 0.00 S ATOM 212 CE MET A 15 -15.220 -3.629 0.804 1.00 0.00 C ATOM 0 H MET A 15 -10.200 -5.799 0.511 1.00 0.00 H new ATOM 0 HA MET A 15 -12.396 -6.812 -1.029 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.504 -4.057 -0.040 1.00 0.00 H new ATOM 0 HB3 MET A 15 -13.023 -4.337 -0.868 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.603 -6.039 0.920 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.148 -5.568 1.774 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.986 -3.017 1.279 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.847 -3.119 -0.084 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.649 -4.589 0.518 1.00 0.00 H new ATOM 222 N CYS A 16 -10.065 -4.987 -2.459 1.00 0.00 N ATOM 223 CA CYS A 16 -9.541 -4.432 -3.695 1.00 0.00 C ATOM 224 C CYS A 16 -9.232 -5.497 -4.743 1.00 0.00 C ATOM 225 O CYS A 16 -8.704 -6.563 -4.436 1.00 0.00 O ATOM 226 CB CYS A 16 -8.305 -3.600 -3.392 1.00 0.00 C ATOM 227 SG CYS A 16 -7.532 -2.665 -4.719 1.00 0.00 S ATOM 0 H CYS A 16 -9.442 -4.850 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.318 -3.800 -4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.569 -2.895 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.551 -4.270 -2.980 1.00 0.00 H new ATOM 232 N ARG A 17 -9.550 -5.147 -5.990 1.00 0.00 N ATOM 233 CA ARG A 17 -9.284 -5.913 -7.200 1.00 0.00 C ATOM 234 C ARG A 17 -8.151 -5.277 -8.018 1.00 0.00 C ATOM 235 O ARG A 17 -7.478 -5.970 -8.778 1.00 0.00 O ATOM 236 CB ARG A 17 -10.581 -5.968 -8.015 1.00 0.00 C ATOM 237 CG ARG A 17 -10.461 -6.887 -9.236 1.00 0.00 C ATOM 238 CD ARG A 17 -11.825 -7.054 -9.912 1.00 0.00 C ATOM 239 NE ARG A 17 -11.733 -7.901 -11.109 1.00 0.00 N ATOM 240 CZ ARG A 17 -11.667 -9.244 -11.114 1.00 0.00 C ATOM 241 NH1 ARG A 17 -11.675 -9.939 -9.968 1.00 0.00 N ATOM 242 NH2 ARG A 17 -11.593 -9.897 -12.282 1.00 0.00 N ATOM 0 H ARG A 17 -10.028 -4.269 -6.190 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.960 -6.921 -6.940 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.393 -6.318 -7.378 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.844 -4.963 -8.344 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.745 -6.470 -9.944 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.077 -7.860 -8.931 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.530 -7.494 -9.207 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.218 -6.075 -10.187 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.718 -7.430 -12.014 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.732 -9.449 -9.075 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.624 -10.958 -9.989 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.587 -9.375 -13.158 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.543 -10.916 -12.294 1.00 0.00 H new ATOM 256 N GLN A 18 -7.962 -3.958 -7.874 1.00 0.00 N ATOM 257 CA GLN A 18 -7.017 -3.153 -8.636 1.00 0.00 C ATOM 258 C GLN A 18 -5.590 -3.710 -8.583 1.00 0.00 C ATOM 259 O GLN A 18 -5.215 -4.329 -7.589 1.00 0.00 O ATOM 260 CB GLN A 18 -6.955 -1.725 -8.073 1.00 0.00 C ATOM 261 CG GLN A 18 -8.313 -1.051 -7.857 1.00 0.00 C ATOM 262 CD GLN A 18 -8.155 0.406 -7.421 1.00 0.00 C ATOM 263 OE1 GLN A 18 -8.554 0.778 -6.319 1.00 0.00 O ATOM 264 NE2 GLN A 18 -7.570 1.239 -8.283 1.00 0.00 N ATOM 0 H GLN A 18 -8.488 -3.408 -7.195 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.376 -3.168 -9.665 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.424 -1.749 -7.122 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.365 -1.109 -8.752 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.892 -1.095 -8.779 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.876 -1.599 -7.101 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.251 0.895 -9.189 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.441 2.220 -8.036 1.00 0.00 H new ATOM 273 N PRO A 19 -4.780 -3.466 -9.627 1.00 0.00 N ATOM 274 CA PRO A 19 -3.370 -3.820 -9.657 1.00 0.00 C ATOM 275 C PRO A 19 -2.625 -3.230 -8.456 1.00 0.00 C ATOM 276 O PRO A 19 -3.059 -2.235 -7.872 1.00 0.00 O ATOM 277 CB PRO A 19 -2.826 -3.221 -10.956 1.00 0.00 C ATOM 278 CG PRO A 19 -4.044 -3.208 -11.876 1.00 0.00 C ATOM 279 CD PRO A 19 -5.212 -2.964 -10.919 1.00 0.00 C ATOM 0 HA PRO A 19 -3.235 -4.901 -9.610 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.429 -2.218 -10.801 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.017 -3.824 -11.369 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.971 -2.422 -12.628 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.153 -4.152 -12.410 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.457 -1.903 -10.864 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.110 -3.481 -11.259 1.00 0.00 H new ATOM 287 N ARG A 20 -1.502 -3.848 -8.088 1.00 0.00 N ATOM 288 CA ARG A 20 -0.722 -3.464 -6.932 1.00 0.00 C ATOM 289 C ARG A 20 0.205 -2.283 -7.219 1.00 0.00 C ATOM 290 O ARG A 20 0.292 -1.778 -8.338 1.00 0.00 O ATOM 291 CB ARG A 20 0.052 -4.691 -6.438 1.00 0.00 C ATOM 292 CG ARG A 20 1.303 -5.038 -7.256 1.00 0.00 C ATOM 293 CD ARG A 20 1.099 -5.330 -8.747 1.00 0.00 C ATOM 294 NE ARG A 20 0.140 -6.423 -8.959 1.00 0.00 N ATOM 295 CZ ARG A 20 -0.436 -6.727 -10.134 1.00 0.00 C ATOM 296 NH1 ARG A 20 -0.118 -6.052 -11.248 1.00 0.00 N ATOM 297 NH2 ARG A 20 -1.342 -7.711 -10.191 1.00 0.00 N ATOM 0 H ARG A 20 -1.111 -4.640 -8.598 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.396 -3.118 -6.149 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.348 -4.523 -5.402 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.618 -5.551 -6.443 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.007 -4.211 -7.166 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.775 -5.909 -6.801 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.743 -4.430 -9.249 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.055 -5.591 -9.201 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.107 -6.995 -8.152 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.568 -5.298 -11.209 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.562 -6.292 -12.134 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.591 -8.225 -9.346 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.783 -7.947 -11.080 1.00 0.00 H new ATOM 311 N GLN A 21 0.907 -1.870 -6.166 1.00 0.00 N ATOM 312 CA GLN A 21 1.828 -0.781 -6.064 1.00 0.00 C ATOM 313 C GLN A 21 3.153 -1.040 -6.774 1.00 0.00 C ATOM 314 O GLN A 21 3.571 -2.181 -6.964 1.00 0.00 O ATOM 315 CB GLN A 21 2.065 -0.650 -4.559 1.00 0.00 C ATOM 316 CG GLN A 21 2.789 -1.864 -3.939 1.00 0.00 C ATOM 317 CD GLN A 21 2.579 -1.962 -2.431 1.00 0.00 C ATOM 318 OE1 GLN A 21 1.624 -2.583 -1.970 1.00 0.00 O ATOM 319 NE2 GLN A 21 3.479 -1.366 -1.649 1.00 0.00 N ATOM 0 H GLN A 21 0.822 -2.356 -5.274 1.00 0.00 H new ATOM 0 HA GLN A 21 1.426 0.115 -6.538 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.652 0.248 -4.369 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.106 -0.515 -4.059 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.430 -2.778 -4.413 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.856 -1.793 -4.150 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.260 -0.859 -2.065 1.00 0.00 H new ATOM 0 HE22 GLN A 21 3.387 -1.417 -0.634 1.00 0.00 H new ATOM 328 N GLU A 22 3.825 0.054 -7.127 1.00 0.00 N ATOM 329 CA GLU A 22 5.138 0.104 -7.697 1.00 0.00 C ATOM 330 C GLU A 22 6.152 -0.118 -6.576 1.00 0.00 C ATOM 331 O GLU A 22 7.005 -1.000 -6.654 1.00 0.00 O ATOM 332 CB GLU A 22 5.266 1.515 -8.264 1.00 0.00 C ATOM 333 CG GLU A 22 4.545 1.672 -9.604 1.00 0.00 C ATOM 334 CD GLU A 22 4.947 2.980 -10.279 1.00 0.00 C ATOM 335 OE1 GLU A 22 6.123 3.063 -10.697 1.00 0.00 O ATOM 336 OE2 GLU A 22 4.080 3.877 -10.352 1.00 0.00 O ATOM 0 H GLU A 22 3.425 0.984 -7.007 1.00 0.00 H new ATOM 0 HA GLU A 22 5.309 -0.649 -8.466 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.858 2.229 -7.549 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.321 1.758 -8.391 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.787 0.831 -10.254 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.466 1.654 -9.447 1.00 0.00 H new ATOM 343 N GLY A 23 6.025 0.702 -5.529 1.00 0.00 N ATOM 344 CA GLY A 23 6.809 0.642 -4.312 1.00 0.00 C ATOM 345 C GLY A 23 5.964 1.168 -3.156 1.00 0.00 C ATOM 346 O GLY A 23 4.812 0.769 -2.997 1.00 0.00 O ATOM 0 H GLY A 23 5.339 1.457 -5.515 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.122 -0.383 -4.115 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.716 1.237 -4.418 1.00 0.00 H new ATOM 350 N CYS A 24 6.543 2.044 -2.332 1.00 0.00 N ATOM 351 CA CYS A 24 5.916 2.581 -1.141 1.00 0.00 C ATOM 352 C CYS A 24 4.923 3.666 -1.528 1.00 0.00 C ATOM 353 O CYS A 24 5.293 4.813 -1.763 1.00 0.00 O ATOM 354 CB CYS A 24 6.974 3.108 -0.170 1.00 0.00 C ATOM 355 SG CYS A 24 6.450 3.119 1.551 1.00 0.00 S ATOM 0 H CYS A 24 7.485 2.403 -2.486 1.00 0.00 H new ATOM 0 HA CYS A 24 5.371 1.787 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.872 2.497 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.247 4.122 -0.462 1.00 0.00 H new ATOM 360 N TRP A 25 3.650 3.287 -1.567 1.00 0.00 N ATOM 361 CA TRP A 25 2.536 4.186 -1.810 1.00 0.00 C ATOM 362 C TRP A 25 2.319 5.134 -0.633 1.00 0.00 C ATOM 363 O TRP A 25 1.833 6.249 -0.805 1.00 0.00 O ATOM 364 CB TRP A 25 1.291 3.335 -2.064 1.00 0.00 C ATOM 365 CG TRP A 25 0.926 2.316 -1.036 1.00 0.00 C ATOM 366 CD1 TRP A 25 1.126 0.992 -1.143 1.00 0.00 C ATOM 367 CD2 TRP A 25 0.268 2.506 0.237 1.00 0.00 C ATOM 368 NE1 TRP A 25 0.658 0.342 -0.019 1.00 0.00 N ATOM 369 CE2 TRP A 25 0.119 1.244 0.877 1.00 0.00 C ATOM 370 CE3 TRP A 25 -0.230 3.633 0.902 1.00 0.00 C ATOM 371 CZ2 TRP A 25 -0.474 1.121 2.143 1.00 0.00 C ATOM 372 CZ3 TRP A 25 -0.700 3.539 2.221 1.00 0.00 C ATOM 373 CH2 TRP A 25 -0.853 2.282 2.834 1.00 0.00 C ATOM 0 H TRP A 25 3.361 2.319 -1.426 1.00 0.00 H new ATOM 0 HA TRP A 25 2.749 4.810 -2.678 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.443 4.009 -2.184 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.425 2.819 -3.015 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.588 0.505 -1.989 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.704 -0.666 0.129 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.253 4.586 0.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.636 0.146 2.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.946 4.437 2.769 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.260 2.211 3.832 1.00 0.00 H new ATOM 384 N ASN A 26 2.673 4.662 0.563 1.00 0.00 N ATOM 385 CA ASN A 26 2.463 5.332 1.829 1.00 0.00 C ATOM 386 C ASN A 26 3.405 6.518 1.926 1.00 0.00 C ATOM 387 O ASN A 26 2.980 7.668 2.012 1.00 0.00 O ATOM 388 CB ASN A 26 2.685 4.280 2.931 1.00 0.00 C ATOM 389 CG ASN A 26 3.548 4.701 4.120 1.00 0.00 C ATOM 390 OD1 ASN A 26 3.247 5.672 4.809 1.00 0.00 O ATOM 391 ND2 ASN A 26 4.641 3.968 4.340 1.00 0.00 N ATOM 0 H ASN A 26 3.135 3.759 0.671 1.00 0.00 H new ATOM 0 HA ASN A 26 1.456 5.736 1.934 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.710 3.974 3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.140 3.401 2.475 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.268 4.206 5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.849 3.170 3.740 1.00 0.00 H new ATOM 398 N CYS A 27 4.695 6.193 1.908 1.00 0.00 N ATOM 399 CA CYS A 27 5.766 7.159 2.104 1.00 0.00 C ATOM 400 C CYS A 27 6.241 7.791 0.791 1.00 0.00 C ATOM 401 O CYS A 27 6.892 8.833 0.825 1.00 0.00 O ATOM 402 CB CYS A 27 6.874 6.558 2.979 1.00 0.00 C ATOM 403 SG CYS A 27 8.436 6.055 2.215 1.00 0.00 S ATOM 0 H CYS A 27 5.027 5.241 1.755 1.00 0.00 H new ATOM 0 HA CYS A 27 5.374 8.010 2.661 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.109 7.287 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.458 5.683 3.479 1.00 0.00 H new ATOM 408 N GLY A 28 5.913 7.182 -0.356 1.00 0.00 N ATOM 409 CA GLY A 28 6.199 7.747 -1.672 1.00 0.00 C ATOM 410 C GLY A 28 7.550 7.349 -2.269 1.00 0.00 C ATOM 411 O GLY A 28 7.934 7.901 -3.298 1.00 0.00 O ATOM 0 H GLY A 28 5.440 6.279 -0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.411 7.442 -2.360 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.157 8.834 -1.601 1.00 0.00 H new ATOM 415 N SER A 29 8.268 6.398 -1.660 1.00 0.00 N ATOM 416 CA SER A 29 9.508 5.874 -2.209 1.00 0.00 C ATOM 417 C SER A 29 9.177 4.800 -3.233 1.00 0.00 C ATOM 418 O SER A 29 8.253 4.019 -3.038 1.00 0.00 O ATOM 419 CB SER A 29 10.348 5.247 -1.099 1.00 0.00 C ATOM 420 OG SER A 29 11.497 4.608 -1.617 1.00 0.00 O ATOM 0 H SER A 29 7.999 5.975 -0.772 1.00 0.00 H new ATOM 0 HA SER A 29 10.067 6.687 -2.672 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.648 6.018 -0.389 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.745 4.524 -0.549 1.00 0.00 H new ATOM 0 HG SER A 29 12.270 5.204 -1.531 1.00 0.00 H new ATOM 426 N LYS A 30 9.964 4.750 -4.303 1.00 0.00 N ATOM 427 CA LYS A 30 9.891 3.739 -5.337 1.00 0.00 C ATOM 428 C LYS A 30 10.975 2.669 -5.149 1.00 0.00 C ATOM 429 O LYS A 30 11.061 1.746 -5.959 1.00 0.00 O ATOM 430 CB LYS A 30 10.039 4.435 -6.697 1.00 0.00 C ATOM 431 CG LYS A 30 8.853 4.076 -7.595 1.00 0.00 C ATOM 432 CD LYS A 30 9.196 4.148 -9.088 1.00 0.00 C ATOM 433 CE LYS A 30 9.649 2.786 -9.634 1.00 0.00 C ATOM 434 NZ LYS A 30 10.821 2.240 -8.924 1.00 0.00 N ATOM 0 H LYS A 30 10.695 5.440 -4.474 1.00 0.00 H new ATOM 0 HA LYS A 30 8.930 3.227 -5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.089 5.515 -6.559 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.972 4.131 -7.172 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.512 3.069 -7.353 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.025 4.753 -7.384 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.325 4.492 -9.645 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.985 4.883 -9.245 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.824 2.078 -9.559 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.887 2.887 -10.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.090 1.329 -9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.616 2.906 -9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.585 2.099 -7.921 1.00 0.00 H new ATOM 448 N GLU A 31 11.811 2.811 -4.111 1.00 0.00 N ATOM 449 CA GLU A 31 12.957 1.966 -3.828 1.00 0.00 C ATOM 450 C GLU A 31 12.482 0.688 -3.143 1.00 0.00 C ATOM 451 O GLU A 31 12.801 -0.417 -3.577 1.00 0.00 O ATOM 452 CB GLU A 31 13.916 2.740 -2.911 1.00 0.00 C ATOM 453 CG GLU A 31 14.348 4.093 -3.495 1.00 0.00 C ATOM 454 CD GLU A 31 14.905 4.997 -2.401 1.00 0.00 C ATOM 455 OE1 GLU A 31 14.073 5.677 -1.759 1.00 0.00 O ATOM 456 OE2 GLU A 31 16.141 4.981 -2.216 1.00 0.00 O ATOM 0 H GLU A 31 11.693 3.553 -3.421 1.00 0.00 H new ATOM 0 HA GLU A 31 13.473 1.697 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.434 2.904 -1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.801 2.132 -2.725 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.103 3.938 -4.266 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.497 4.576 -3.975 1.00 0.00 H new ATOM 463 N HIS A 32 11.709 0.874 -2.069 1.00 0.00 N ATOM 464 CA HIS A 32 11.092 -0.172 -1.269 1.00 0.00 C ATOM 465 C HIS A 32 9.576 -0.020 -1.324 1.00 0.00 C ATOM 466 O HIS A 32 9.062 0.884 -1.979 1.00 0.00 O ATOM 467 CB HIS A 32 11.592 -0.073 0.175 1.00 0.00 C ATOM 468 CG HIS A 32 11.169 1.202 0.861 1.00 0.00 C ATOM 469 ND1 HIS A 32 11.857 2.390 0.785 1.00 0.00 N ATOM 470 CD2 HIS A 32 10.071 1.507 1.617 1.00 0.00 C ATOM 471 CE1 HIS A 32 11.120 3.289 1.459 1.00 0.00 C ATOM 472 NE2 HIS A 32 9.919 2.866 1.890 1.00 0.00 N ATOM 0 H HIS A 32 11.490 1.808 -1.722 1.00 0.00 H new ATOM 0 HA HIS A 32 11.362 -1.151 -1.664 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.218 -0.925 0.742 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.680 -0.139 0.182 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.746 2.555 0.313 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.379 0.758 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.472 4.293 1.644 1.00 0.00 H new ATOM 480 N ARG A 33 8.880 -0.913 -0.614 1.00 0.00 N ATOM 481 CA ARG A 33 7.435 -1.022 -0.585 1.00 0.00 C ATOM 482 C ARG A 33 6.862 -0.694 0.790 1.00 0.00 C ATOM 483 O ARG A 33 7.568 -0.726 1.791 1.00 0.00 O ATOM 484 CB ARG A 33 7.003 -2.428 -1.006 1.00 0.00 C ATOM 485 CG ARG A 33 8.003 -3.176 -1.895 1.00 0.00 C ATOM 486 CD ARG A 33 7.408 -4.505 -2.366 1.00 0.00 C ATOM 487 NE ARG A 33 8.379 -5.265 -3.165 1.00 0.00 N ATOM 488 CZ ARG A 33 9.361 -6.040 -2.672 1.00 0.00 C ATOM 489 NH1 ARG A 33 9.527 -6.200 -1.350 1.00 0.00 N ATOM 490 NH2 ARG A 33 10.191 -6.664 -3.519 1.00 0.00 N ATOM 0 H ARG A 33 9.337 -1.606 -0.021 1.00 0.00 H new ATOM 0 HA ARG A 33 7.041 -0.291 -1.290 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.824 -3.020 -0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.053 -2.356 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.264 -2.561 -2.757 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.925 -3.358 -1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.101 -5.096 -1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.513 -4.317 -2.959 1.00 0.00 H new ATOM 0 HE ARG A 33 8.302 -5.199 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.901 -5.729 -0.697 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.279 -6.793 -0.998 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.074 -6.548 -4.526 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.940 -7.255 -3.157 1.00 0.00 H new ATOM 504 N PHE A 34 5.558 -0.424 0.847 1.00 0.00 N ATOM 505 CA PHE A 34 4.867 -0.116 2.097 1.00 0.00 C ATOM 506 C PHE A 34 5.051 -1.250 3.114 1.00 0.00 C ATOM 507 O PHE A 34 5.263 -0.980 4.293 1.00 0.00 O ATOM 508 CB PHE A 34 3.392 0.233 1.833 1.00 0.00 C ATOM 509 CG PHE A 34 2.464 -0.091 2.987 1.00 0.00 C ATOM 510 CD1 PHE A 34 2.416 0.752 4.113 1.00 0.00 C ATOM 511 CD2 PHE A 34 1.793 -1.329 3.015 1.00 0.00 C ATOM 512 CE1 PHE A 34 1.655 0.387 5.236 1.00 0.00 C ATOM 513 CE2 PHE A 34 1.060 -1.708 4.151 1.00 0.00 C ATOM 514 CZ PHE A 34 0.976 -0.843 5.255 1.00 0.00 C ATOM 0 H PHE A 34 4.951 -0.413 0.027 1.00 0.00 H new ATOM 0 HA PHE A 34 5.316 0.771 2.544 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.316 1.297 1.607 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.055 -0.306 0.947 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.966 1.682 4.114 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.842 -1.988 2.161 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.592 1.052 6.085 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.560 -2.665 4.176 1.00 0.00 H new ATOM 0 HZ PHE A 34 0.390 -1.123 6.118 1.00 0.00 H new ATOM 524 N ALA A 35 5.021 -2.507 2.651 1.00 0.00 N ATOM 525 CA ALA A 35 5.287 -3.677 3.479 1.00 0.00 C ATOM 526 C ALA A 35 6.652 -3.599 4.169 1.00 0.00 C ATOM 527 O ALA A 35 6.786 -3.984 5.328 1.00 0.00 O ATOM 528 CB ALA A 35 5.185 -4.940 2.619 1.00 0.00 C ATOM 0 H ALA A 35 4.809 -2.736 1.680 1.00 0.00 H new ATOM 0 HA ALA A 35 4.538 -3.711 4.271 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.383 -5.817 3.235 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.183 -5.013 2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.916 -4.891 1.812 1.00 0.00 H new ATOM 534 N GLN A 36 7.660 -3.097 3.450 1.00 0.00 N ATOM 535 CA GLN A 36 9.015 -2.915 3.936 1.00 0.00 C ATOM 536 C GLN A 36 9.097 -1.744 4.916 1.00 0.00 C ATOM 537 O GLN A 36 9.803 -1.817 5.920 1.00 0.00 O ATOM 538 CB GLN A 36 9.942 -2.650 2.742 1.00 0.00 C ATOM 539 CG GLN A 36 9.749 -3.614 1.564 1.00 0.00 C ATOM 540 CD GLN A 36 9.822 -5.089 1.948 1.00 0.00 C ATOM 541 OE1 GLN A 36 8.937 -5.862 1.589 1.00 0.00 O ATOM 542 NE2 GLN A 36 10.879 -5.488 2.658 1.00 0.00 N ATOM 0 H GLN A 36 7.543 -2.799 2.482 1.00 0.00 H new ATOM 0 HA GLN A 36 9.322 -3.819 4.461 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.781 -1.631 2.392 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.976 -2.711 3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.781 -3.417 1.102 1.00 0.00 H new ATOM 0 HG3 GLN A 36 10.510 -3.408 0.811 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.591 -4.813 2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 36 10.975 -6.468 2.923 1.00 0.00 H new ATOM 551 N CYS A 37 8.399 -0.652 4.589 1.00 0.00 N ATOM 552 CA CYS A 37 8.431 0.599 5.330 1.00 0.00 C ATOM 553 C CYS A 37 7.835 0.410 6.729 1.00 0.00 C ATOM 554 O CYS A 37 6.856 -0.320 6.873 1.00 0.00 O ATOM 555 CB CYS A 37 7.630 1.653 4.552 1.00 0.00 C ATOM 556 SG CYS A 37 8.046 3.398 4.800 1.00 0.00 S ATOM 0 H CYS A 37 7.781 -0.620 3.778 1.00 0.00 H new ATOM 0 HA CYS A 37 9.464 0.928 5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.735 1.433 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.577 1.523 4.802 1.00 0.00 H new ATOM 561 N PRO A 38 8.397 1.055 7.764 1.00 0.00 N ATOM 562 CA PRO A 38 7.833 1.029 9.106 1.00 0.00 C ATOM 563 C PRO A 38 6.497 1.774 9.131 1.00 0.00 C ATOM 564 O PRO A 38 5.585 1.400 9.865 1.00 0.00 O ATOM 565 CB PRO A 38 8.871 1.716 9.992 1.00 0.00 C ATOM 566 CG PRO A 38 9.615 2.651 9.042 1.00 0.00 C ATOM 567 CD PRO A 38 9.599 1.874 7.726 1.00 0.00 C ATOM 0 HA PRO A 38 7.628 0.016 9.452 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.398 2.268 10.805 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.546 0.992 10.449 1.00 0.00 H new ATOM 0 HG2 PRO A 38 9.115 3.615 8.949 1.00 0.00 H new ATOM 0 HG3 PRO A 38 10.631 2.850 9.383 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.584 2.551 6.872 1.00 0.00 H new ATOM 0 HD3 PRO A 38 10.491 1.255 7.626 1.00 0.00 H new ATOM 575 N LYS A 39 6.403 2.828 8.315 1.00 0.00 N ATOM 576 CA LYS A 39 5.198 3.610 8.100 1.00 0.00 C ATOM 577 C LYS A 39 4.218 2.838 7.212 1.00 0.00 C ATOM 578 O LYS A 39 3.009 3.141 7.303 1.00 0.00 O ATOM 579 CB LYS A 39 5.589 4.945 7.454 1.00 0.00 C ATOM 580 CG LYS A 39 6.279 5.872 8.462 1.00 0.00 C ATOM 581 CD LYS A 39 6.665 7.193 7.785 1.00 0.00 C ATOM 582 CE LYS A 39 7.182 8.227 8.793 1.00 0.00 C ATOM 583 NZ LYS A 39 8.405 7.776 9.482 1.00 0.00 N ATOM 584 OXT LYS A 39 4.691 1.978 6.436 1.00 0.00 O ATOM 0 H LYS A 39 7.196 3.166 7.770 1.00 0.00 H new ATOM 0 HA LYS A 39 4.702 3.802 9.052 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.255 4.762 6.611 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.699 5.434 7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.614 6.066 9.303 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.168 5.387 8.864 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.432 7.005 7.034 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.799 7.599 7.262 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.384 9.165 8.276 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.406 8.431 9.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.744 8.528 10.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.195 6.923 10.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.139 7.558 8.779 1.00 0.00 H new TER 598 LYS A 39 HETATM 599 ZN ZN A 54H -6.970 -0.982 -3.335 1.00 0.00 ZN HETATM 600 ZN ZN A 55H 8.274 3.866 2.610 1.00 0.00 ZN