USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 445 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 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0492 X(o=-0.049,f=-0.1) USER MOD Single : A 5 ASN : amide:sc= -1.5 X(o=-1.5,f=-1.6) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 9 GLN : amide:sc= -5! C(o=-5!,f=-7.3!) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.115 (180deg=-0.384) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0273 K(o=-0.027,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.952 K(o=-0.95,f=-3.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -122:sc= -0.73 (180deg=-1.6) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.37 K(o=-0.37,f=-2.4) USER MOD Single : A 46 MET CE :methyl 176:sc= -0.0479 (180deg=-0.0571) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -0.169 (180deg=-0.633) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0.0002) USER MOD Single : A 55 ASN : amide:sc= -0.608 X(o=-0.61,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.652 4.147 -10.875 1.00 0.00 N ATOM 2 CA MET A 1 -5.291 3.585 -10.817 1.00 0.00 C ATOM 3 C MET A 1 -5.338 2.173 -10.258 1.00 0.00 C ATOM 4 O MET A 1 -5.503 1.964 -9.056 1.00 0.00 O ATOM 5 CB MET A 1 -4.373 4.499 -10.015 1.00 0.00 C ATOM 6 CG MET A 1 -3.521 5.346 -10.927 1.00 0.00 C ATOM 7 SD MET A 1 -2.352 6.278 -9.874 1.00 0.00 S ATOM 8 CE MET A 1 -3.220 7.854 -9.771 1.00 0.00 C ATOM 0 H1 MET A 1 -6.613 5.113 -11.258 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.246 3.555 -11.489 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.059 4.171 -9.918 1.00 0.00 H new ATOM 0 HA MET A 1 -4.877 3.524 -11.823 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.969 5.142 -9.368 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.733 3.900 -9.367 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.982 4.721 -11.639 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.142 6.028 -11.508 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.643 8.548 -9.160 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.343 8.268 -10.772 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.200 7.701 -9.319 1.00 0.00 H new ATOM 20 N GLN A 2 -5.234 1.195 -11.154 1.00 0.00 N ATOM 21 CA GLN A 2 -5.441 -0.199 -10.785 1.00 0.00 C ATOM 22 C GLN A 2 -6.909 -0.450 -10.457 1.00 0.00 C ATOM 23 O GLN A 2 -7.547 -1.325 -11.042 1.00 0.00 O ATOM 24 CB GLN A 2 -4.534 -0.649 -9.637 1.00 0.00 C ATOM 25 CG GLN A 2 -3.442 -1.611 -10.062 1.00 0.00 C ATOM 26 CD GLN A 2 -2.506 -1.026 -11.092 1.00 0.00 C ATOM 27 OE1 GLN A 2 -2.639 -1.248 -12.292 1.00 0.00 O ATOM 28 NE2 GLN A 2 -1.503 -0.305 -10.598 1.00 0.00 N ATOM 0 H GLN A 2 -5.008 1.343 -12.138 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.164 -0.804 -11.649 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.075 0.229 -9.183 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.144 -1.123 -8.868 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.867 -1.909 -9.185 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.899 -2.514 -10.466 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.435 -0.148 -9.593 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.802 0.091 -11.225 1.00 0.00 H new ATOM 37 N ARG A 3 -7.368 0.181 -9.379 1.00 0.00 N ATOM 38 CA ARG A 3 -8.671 -0.135 -8.808 1.00 0.00 C ATOM 39 C ARG A 3 -8.686 -1.567 -8.282 1.00 0.00 C ATOM 40 O ARG A 3 -8.764 -2.523 -9.054 1.00 0.00 O ATOM 41 CB ARG A 3 -9.799 0.055 -9.830 1.00 0.00 C ATOM 42 CG ARG A 3 -9.596 1.221 -10.788 1.00 0.00 C ATOM 43 CD ARG A 3 -10.404 1.059 -12.031 1.00 0.00 C ATOM 44 NE ARG A 3 -9.768 1.682 -13.183 1.00 0.00 N ATOM 45 CZ ARG A 3 -10.051 1.349 -14.444 1.00 0.00 C ATOM 46 NH1 ARG A 3 -11.080 0.560 -14.741 1.00 0.00 N ATOM 47 NH2 ARG A 3 -9.319 1.863 -15.433 1.00 0.00 N ATOM 0 H ARG A 3 -6.857 0.913 -8.885 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.843 0.556 -7.983 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.904 -0.861 -10.411 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.737 0.201 -9.294 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.873 2.152 -10.293 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.540 1.300 -11.048 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.553 -0.002 -12.230 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.391 1.497 -11.881 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.072 2.409 -13.018 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.674 0.195 -13.997 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.275 0.320 -15.713 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.553 2.503 -15.221 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.525 1.617 -16.401 1.00 0.00 H new ATOM 61 N GLY A 4 -8.823 -1.688 -6.964 1.00 0.00 N ATOM 62 CA GLY A 4 -9.072 -2.980 -6.340 1.00 0.00 C ATOM 63 C GLY A 4 -9.430 -2.801 -4.869 1.00 0.00 C ATOM 64 O GLY A 4 -8.925 -1.899 -4.200 1.00 0.00 O ATOM 0 H GLY A 4 -8.766 -0.907 -6.310 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.883 -3.491 -6.859 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.188 -3.611 -6.431 1.00 0.00 H new ATOM 68 N ASN A 5 -10.454 -3.534 -4.438 1.00 0.00 N ATOM 69 CA ASN A 5 -11.046 -3.319 -3.125 1.00 0.00 C ATOM 70 C ASN A 5 -12.080 -4.402 -2.827 1.00 0.00 C ATOM 71 O ASN A 5 -13.233 -4.304 -3.251 1.00 0.00 O ATOM 72 CB ASN A 5 -11.571 -1.894 -2.969 1.00 0.00 C ATOM 73 CG ASN A 5 -10.785 -1.070 -1.967 1.00 0.00 C ATOM 74 OD1 ASN A 5 -9.586 -1.304 -1.756 1.00 0.00 O ATOM 75 ND2 ASN A 5 -11.461 -0.118 -1.326 1.00 0.00 N ATOM 0 H ASN A 5 -10.889 -4.281 -4.980 1.00 0.00 H new ATOM 0 HA ASN A 5 -10.272 -3.415 -2.364 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -11.544 -1.396 -3.938 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -12.615 -1.931 -2.659 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.992 0.457 -0.626 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -12.447 0.036 -1.535 1.00 0.00 H new ATOM 82 N PHE A 6 -11.592 -5.529 -2.316 1.00 0.00 N ATOM 83 CA PHE A 6 -12.392 -6.749 -2.260 1.00 0.00 C ATOM 84 C PHE A 6 -12.319 -7.365 -0.867 1.00 0.00 C ATOM 85 O PHE A 6 -11.235 -7.689 -0.378 1.00 0.00 O ATOM 86 CB PHE A 6 -11.977 -7.807 -3.311 1.00 0.00 C ATOM 87 CG PHE A 6 -13.103 -8.167 -4.239 1.00 0.00 C ATOM 88 CD1 PHE A 6 -13.637 -7.282 -5.174 1.00 0.00 C ATOM 89 CD2 PHE A 6 -13.584 -9.477 -4.182 1.00 0.00 C ATOM 90 CE1 PHE A 6 -14.632 -7.701 -6.063 1.00 0.00 C ATOM 91 CE2 PHE A 6 -14.570 -9.914 -5.052 1.00 0.00 C ATOM 92 CZ PHE A 6 -15.069 -9.036 -6.017 1.00 0.00 C ATOM 0 H PHE A 6 -10.650 -5.623 -1.936 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.414 -6.451 -2.492 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.138 -7.427 -3.893 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.630 -8.705 -2.800 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.279 -6.264 -5.212 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.181 -10.160 -3.449 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.058 -7.009 -6.774 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.949 -10.923 -4.985 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.797 -9.386 -6.734 1.00 0.00 H new ATOM 102 N ARG A 7 -13.485 -7.733 -0.343 1.00 0.00 N ATOM 103 CA ARG A 7 -13.555 -8.587 0.837 1.00 0.00 C ATOM 104 C ARG A 7 -14.622 -9.661 0.649 1.00 0.00 C ATOM 105 O ARG A 7 -14.348 -10.733 0.106 1.00 0.00 O ATOM 106 CB ARG A 7 -13.846 -7.778 2.106 1.00 0.00 C ATOM 107 CG ARG A 7 -12.620 -7.461 2.952 1.00 0.00 C ATOM 108 CD ARG A 7 -12.986 -7.193 4.372 1.00 0.00 C ATOM 109 NE ARG A 7 -12.887 -8.388 5.198 1.00 0.00 N ATOM 110 CZ ARG A 7 -13.651 -8.600 6.272 1.00 0.00 C ATOM 111 NH1 ARG A 7 -14.422 -7.642 6.777 1.00 0.00 N ATOM 112 NH2 ARG A 7 -13.608 -9.788 6.877 1.00 0.00 N ATOM 0 H ARG A 7 -14.392 -7.453 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 7 -12.581 -9.061 0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -14.327 -6.842 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -14.560 -8.330 2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.921 -8.296 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.106 -6.593 2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.332 -6.419 4.775 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.004 -6.805 4.417 1.00 0.00 H new ATOM 0 HE ARG A 7 -12.200 -9.098 4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -14.439 -6.719 6.343 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.997 -7.830 7.599 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.996 -10.521 6.518 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -14.187 -9.963 7.699 1.00 0.00 H new ATOM 126 N ASN A 8 -15.873 -9.273 0.885 1.00 0.00 N ATOM 127 CA ASN A 8 -17.014 -10.079 0.467 1.00 0.00 C ATOM 128 C ASN A 8 -16.984 -11.441 1.150 1.00 0.00 C ATOM 129 O ASN A 8 -16.650 -12.454 0.536 1.00 0.00 O ATOM 130 CB ASN A 8 -17.127 -10.142 -1.055 1.00 0.00 C ATOM 131 CG ASN A 8 -18.380 -10.851 -1.534 1.00 0.00 C ATOM 132 OD1 ASN A 8 -19.476 -10.636 -0.996 1.00 0.00 O ATOM 133 ND2 ASN A 8 -18.232 -11.673 -2.573 1.00 0.00 N ATOM 0 H ASN A 8 -16.121 -8.407 1.363 1.00 0.00 H new ATOM 0 HA ASN A 8 -17.934 -9.596 0.797 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -17.116 -9.128 -1.456 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -16.252 -10.653 -1.457 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -19.042 -12.157 -2.959 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.309 -11.817 -2.982 1.00 0.00 H new ATOM 140 N GLN A 9 -17.481 -11.471 2.383 1.00 0.00 N ATOM 141 CA GLN A 9 -17.640 -12.723 3.109 1.00 0.00 C ATOM 142 C GLN A 9 -18.241 -12.464 4.488 1.00 0.00 C ATOM 143 O GLN A 9 -18.207 -11.337 4.987 1.00 0.00 O ATOM 144 CB GLN A 9 -16.333 -13.512 3.220 1.00 0.00 C ATOM 145 CG GLN A 9 -15.099 -12.637 3.326 1.00 0.00 C ATOM 146 CD GLN A 9 -15.184 -11.628 4.445 1.00 0.00 C ATOM 147 OE1 GLN A 9 -14.735 -10.491 4.332 1.00 0.00 O ATOM 148 NE2 GLN A 9 -15.692 -12.091 5.586 1.00 0.00 N ATOM 0 H GLN A 9 -17.780 -10.643 2.898 1.00 0.00 H new ATOM 0 HA GLN A 9 -18.327 -13.343 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -16.384 -14.161 4.095 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -16.235 -14.159 2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -14.225 -13.269 3.480 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -14.950 -12.112 2.382 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -16.054 -13.043 5.634 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.719 -11.493 6.412 1.00 0.00 H new ATOM 157 N ARG A 10 -18.527 -13.555 5.195 1.00 0.00 N ATOM 158 CA ARG A 10 -18.856 -13.483 6.612 1.00 0.00 C ATOM 159 C ARG A 10 -18.359 -14.729 7.340 1.00 0.00 C ATOM 160 O ARG A 10 -18.758 -14.997 8.474 1.00 0.00 O ATOM 161 CB ARG A 10 -20.365 -13.321 6.837 1.00 0.00 C ATOM 162 CG ARG A 10 -20.738 -12.417 8.003 1.00 0.00 C ATOM 163 CD ARG A 10 -20.507 -10.979 7.682 1.00 0.00 C ATOM 164 NE ARG A 10 -21.579 -10.419 6.871 1.00 0.00 N ATOM 165 CZ ARG A 10 -22.635 -9.790 7.390 1.00 0.00 C ATOM 166 NH1 ARG A 10 -22.880 -9.802 8.696 1.00 0.00 N ATOM 167 NH2 ARG A 10 -23.495 -9.180 6.572 1.00 0.00 N ATOM 0 H ARG A 10 -18.537 -14.498 4.807 1.00 0.00 H new ATOM 0 HA ARG A 10 -18.356 -12.603 7.016 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -20.814 -12.922 5.927 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -20.802 -14.306 7.003 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -21.786 -12.569 8.260 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -20.152 -12.693 8.879 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -20.419 -10.411 8.608 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -19.560 -10.874 7.153 1.00 0.00 H new ATOM 0 HE ARG A 10 -21.520 -10.512 5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -22.253 -10.300 9.328 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -23.695 -9.313 9.067 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -23.341 -9.199 5.564 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -24.307 -8.695 6.955 1.00 0.00 H new ATOM 181 N LYS A 11 -17.264 -15.283 6.817 1.00 0.00 N ATOM 182 CA LYS A 11 -16.570 -16.374 7.483 1.00 0.00 C ATOM 183 C LYS A 11 -15.166 -16.545 6.913 1.00 0.00 C ATOM 184 O LYS A 11 -14.499 -17.548 7.168 1.00 0.00 O ATOM 185 CB LYS A 11 -17.325 -17.698 7.347 1.00 0.00 C ATOM 186 CG LYS A 11 -18.347 -17.945 8.458 1.00 0.00 C ATOM 187 CD LYS A 11 -18.803 -19.389 8.539 1.00 0.00 C ATOM 188 CE LYS A 11 -19.774 -19.671 9.613 1.00 0.00 C ATOM 189 NZ LYS A 11 -20.727 -18.569 9.798 1.00 0.00 N ATOM 0 H LYS A 11 -16.843 -14.991 5.935 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.513 -16.113 8.540 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.837 -17.716 6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.605 -18.517 7.340 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.912 -17.654 9.414 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -19.214 -17.305 8.294 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.247 -19.669 7.584 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.929 -20.024 8.683 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.319 -20.585 9.378 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.240 -19.849 10.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.532 -18.898 10.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.256 -17.781 10.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -21.069 -18.246 8.870 1.00 0.00 H new ATOM 203 N ILE A 12 -14.661 -15.473 6.306 1.00 0.00 N ATOM 204 CA ILE A 12 -13.246 -15.399 5.952 1.00 0.00 C ATOM 205 C ILE A 12 -12.701 -14.010 6.254 1.00 0.00 C ATOM 206 O ILE A 12 -13.451 -13.062 6.476 1.00 0.00 O ATOM 207 CB ILE A 12 -13.046 -15.794 4.440 1.00 0.00 C ATOM 208 CG1 ILE A 12 -13.877 -17.066 4.132 1.00 0.00 C ATOM 209 CG2 ILE A 12 -11.559 -15.965 4.061 1.00 0.00 C ATOM 210 CD1 ILE A 12 -13.319 -18.365 4.763 1.00 0.00 C ATOM 0 H ILE A 12 -15.206 -14.650 6.051 1.00 0.00 H new ATOM 0 HA ILE A 12 -12.683 -16.110 6.556 1.00 0.00 H new ATOM 0 HB ILE A 12 -13.407 -14.974 3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -14.896 -16.913 4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -13.932 -17.196 3.051 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -11.481 -16.237 3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -11.029 -15.028 4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -11.116 -16.751 4.673 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -13.962 -19.204 4.496 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -12.311 -18.547 4.390 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -13.291 -18.260 5.848 1.00 0.00 H new ATOM 222 N ILE A 13 -11.383 -13.874 6.111 1.00 0.00 N ATOM 223 CA ILE A 13 -10.718 -12.616 6.424 1.00 0.00 C ATOM 224 C ILE A 13 -9.354 -12.550 5.745 1.00 0.00 C ATOM 225 O ILE A 13 -8.317 -12.688 6.395 1.00 0.00 O ATOM 226 CB ILE A 13 -10.607 -12.431 7.984 1.00 0.00 C ATOM 227 CG1 ILE A 13 -10.091 -11.001 8.292 1.00 0.00 C ATOM 228 CG2 ILE A 13 -9.744 -13.520 8.655 1.00 0.00 C ATOM 229 CD1 ILE A 13 -11.188 -9.909 8.282 1.00 0.00 C ATOM 0 H ILE A 13 -10.762 -14.614 5.783 1.00 0.00 H new ATOM 0 HA ILE A 13 -11.315 -11.791 6.036 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.601 -12.550 8.416 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.608 -11.005 9.269 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.327 -10.738 7.560 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.703 -13.341 9.729 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.183 -14.500 8.466 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.735 -13.489 8.244 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.740 -8.941 8.507 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.656 -9.873 7.298 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.942 -10.143 9.034 1.00 0.00 H new ATOM 241 N LYS A 14 -9.364 -12.115 4.487 1.00 0.00 N ATOM 242 CA LYS A 14 -8.133 -11.738 3.801 1.00 0.00 C ATOM 243 C LYS A 14 -7.748 -10.305 4.154 1.00 0.00 C ATOM 244 O LYS A 14 -8.401 -9.657 4.972 1.00 0.00 O ATOM 245 CB LYS A 14 -8.271 -11.858 2.282 1.00 0.00 C ATOM 246 CG LYS A 14 -9.367 -10.973 1.687 1.00 0.00 C ATOM 247 CD LYS A 14 -9.189 -10.722 0.202 1.00 0.00 C ATOM 248 CE LYS A 14 -9.825 -11.725 -0.674 1.00 0.00 C ATOM 249 NZ LYS A 14 -8.865 -12.730 -1.149 1.00 0.00 N ATOM 0 H LYS A 14 -10.209 -12.015 3.924 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.355 -12.426 4.133 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.318 -11.600 1.819 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.479 -12.897 2.027 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.336 -11.442 1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.379 -10.018 2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.596 -9.740 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.123 -10.688 -0.022 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.630 -12.221 -0.132 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.278 -11.224 -1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.353 -13.415 -1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.110 -12.261 -1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.451 -13.227 -0.335 1.00 0.00 H new ATOM 263 N CYS A 15 -6.594 -9.882 3.646 1.00 0.00 N ATOM 264 CA CYS A 15 -5.946 -8.668 4.153 1.00 0.00 C ATOM 265 C CYS A 15 -6.229 -7.503 3.210 1.00 0.00 C ATOM 266 O CYS A 15 -5.646 -7.422 2.122 1.00 0.00 O ATOM 267 CB CYS A 15 -4.453 -8.908 4.341 1.00 0.00 C ATOM 268 SG CYS A 15 -3.567 -7.608 5.228 1.00 0.00 S ATOM 0 H CYS A 15 -6.091 -10.352 2.893 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.356 -8.411 5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.318 -9.848 4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.995 -9.032 3.359 1.00 0.00 H new ATOM 273 N PHE A 16 -6.755 -6.424 3.801 1.00 0.00 N ATOM 274 CA PHE A 16 -7.090 -5.237 3.032 1.00 0.00 C ATOM 275 C PHE A 16 -5.833 -4.503 2.570 1.00 0.00 C ATOM 276 O PHE A 16 -5.927 -3.536 1.803 1.00 0.00 O ATOM 277 CB PHE A 16 -7.993 -4.235 3.803 1.00 0.00 C ATOM 278 CG PHE A 16 -8.922 -3.487 2.892 1.00 0.00 C ATOM 279 CD1 PHE A 16 -9.583 -4.079 1.816 1.00 0.00 C ATOM 280 CD2 PHE A 16 -9.143 -2.136 3.173 1.00 0.00 C ATOM 281 CE1 PHE A 16 -10.384 -3.311 0.964 1.00 0.00 C ATOM 282 CE2 PHE A 16 -9.965 -1.366 2.366 1.00 0.00 C ATOM 283 CZ PHE A 16 -10.558 -1.944 1.241 1.00 0.00 C ATOM 0 H PHE A 16 -6.953 -6.355 4.799 1.00 0.00 H new ATOM 0 HA PHE A 16 -7.651 -5.604 2.173 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.576 -4.775 4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.366 -3.525 4.342 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -9.476 -5.139 1.639 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.666 -1.686 4.031 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -10.861 -3.762 0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -10.146 -0.328 2.605 1.00 0.00 H new ATOM 0 HZ PHE A 16 -11.155 -1.335 0.578 1.00 0.00 H new ATOM 293 N ASN A 17 -4.729 -4.750 3.263 1.00 0.00 N ATOM 294 CA ASN A 17 -3.614 -3.798 3.305 1.00 0.00 C ATOM 295 C ASN A 17 -2.619 -4.116 2.199 1.00 0.00 C ATOM 296 O ASN A 17 -2.305 -3.273 1.360 1.00 0.00 O ATOM 297 CB ASN A 17 -3.003 -3.766 4.708 1.00 0.00 C ATOM 298 CG ASN A 17 -1.996 -2.654 4.900 1.00 0.00 C ATOM 299 OD1 ASN A 17 -2.110 -1.581 4.282 1.00 0.00 O ATOM 300 ND2 ASN A 17 -1.077 -2.843 5.849 1.00 0.00 N ATOM 0 H ASN A 17 -4.577 -5.600 3.806 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.968 -2.786 3.110 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.802 -3.653 5.441 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.519 -4.722 4.907 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.433 -2.090 6.092 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.019 -3.740 6.331 1.00 0.00 H new ATOM 307 N CYS A 18 -2.234 -5.391 2.127 1.00 0.00 N ATOM 308 CA CYS A 18 -1.411 -5.870 1.027 1.00 0.00 C ATOM 309 C CYS A 18 -2.270 -6.525 -0.047 1.00 0.00 C ATOM 310 O CYS A 18 -1.884 -6.595 -1.214 1.00 0.00 O ATOM 311 CB CYS A 18 -0.291 -6.783 1.510 1.00 0.00 C ATOM 312 SG CYS A 18 -0.824 -8.241 2.432 1.00 0.00 S ATOM 0 H CYS A 18 -2.479 -6.103 2.815 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.924 -5.007 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.285 -7.112 0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.382 -6.202 2.140 1.00 0.00 H new ATOM 317 N GLY A 19 -3.296 -7.243 0.415 1.00 0.00 N ATOM 318 CA GLY A 19 -4.186 -7.954 -0.492 1.00 0.00 C ATOM 319 C GLY A 19 -4.210 -9.442 -0.161 1.00 0.00 C ATOM 320 O GLY A 19 -5.150 -10.156 -0.510 1.00 0.00 O ATOM 0 H GLY A 19 -3.526 -7.344 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.193 -7.543 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.857 -7.810 -1.521 1.00 0.00 H new ATOM 324 N LYS A 20 -3.073 -9.934 0.321 1.00 0.00 N ATOM 325 CA LYS A 20 -2.905 -11.354 0.587 1.00 0.00 C ATOM 326 C LYS A 20 -3.910 -11.825 1.635 1.00 0.00 C ATOM 327 O LYS A 20 -4.791 -11.070 2.047 1.00 0.00 O ATOM 328 CB LYS A 20 -1.491 -11.677 1.077 1.00 0.00 C ATOM 329 CG LYS A 20 -0.429 -11.627 -0.021 1.00 0.00 C ATOM 330 CD LYS A 20 -0.276 -12.940 -0.765 1.00 0.00 C ATOM 331 CE LYS A 20 0.672 -12.902 -1.894 1.00 0.00 C ATOM 332 NZ LYS A 20 -0.002 -13.083 -3.187 1.00 0.00 N ATOM 0 H LYS A 20 -2.253 -9.366 0.535 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.076 -11.876 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.220 -10.973 1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.490 -12.671 1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.687 -10.842 -0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.529 -11.354 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.050 -13.705 -0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.253 -13.246 -1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.200 -11.949 -1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.422 -13.682 -1.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.701 -13.050 -3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.485 -14.004 -3.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.700 -12.324 -3.324 1.00 0.00 H new ATOM 346 N GLU A 21 -3.900 -13.132 1.888 1.00 0.00 N ATOM 347 CA GLU A 21 -4.986 -13.771 2.624 1.00 0.00 C ATOM 348 C GLU A 21 -4.476 -14.328 3.948 1.00 0.00 C ATOM 349 O GLU A 21 -5.262 -14.678 4.831 1.00 0.00 O ATOM 350 CB GLU A 21 -5.551 -14.883 1.731 1.00 0.00 C ATOM 351 CG GLU A 21 -4.946 -16.153 1.544 1.00 0.00 C ATOM 352 CD GLU A 21 -5.816 -17.256 1.019 1.00 0.00 C ATOM 353 OE1 GLU A 21 -6.968 -17.444 1.368 1.00 0.00 O ATOM 354 OE2 GLU A 21 -5.204 -18.002 0.225 1.00 0.00 O ATOM 0 H GLU A 21 -3.156 -13.765 1.596 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.769 -13.052 2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.559 -15.080 2.097 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.652 -14.448 0.737 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.107 -16.030 0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.533 -16.475 2.500 1.00 0.00 H new ATOM 361 N GLY A 22 -3.175 -14.605 3.991 1.00 0.00 N ATOM 362 CA GLY A 22 -2.599 -15.397 5.071 1.00 0.00 C ATOM 363 C GLY A 22 -2.807 -14.704 6.411 1.00 0.00 C ATOM 364 O GLY A 22 -2.654 -15.309 7.472 1.00 0.00 O ATOM 0 H GLY A 22 -2.502 -14.293 3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.059 -16.385 5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.534 -15.545 4.893 1.00 0.00 H new ATOM 368 N HIS A 23 -3.001 -13.390 6.349 1.00 0.00 N ATOM 369 CA HIS A 23 -3.056 -12.569 7.552 1.00 0.00 C ATOM 370 C HIS A 23 -4.072 -11.445 7.374 1.00 0.00 C ATOM 371 O HIS A 23 -4.837 -11.437 6.408 1.00 0.00 O ATOM 372 CB HIS A 23 -1.687 -11.958 7.945 1.00 0.00 C ATOM 373 CG HIS A 23 -1.142 -11.052 6.871 1.00 0.00 C ATOM 374 ND1 HIS A 23 -0.537 -11.505 5.726 1.00 0.00 N ATOM 375 CD2 HIS A 23 -1.411 -9.738 6.654 1.00 0.00 C ATOM 376 CE1 HIS A 23 -0.417 -10.502 4.870 1.00 0.00 C ATOM 377 NE2 HIS A 23 -1.007 -9.439 5.377 1.00 0.00 N ATOM 0 H HIS A 23 -3.123 -12.872 5.479 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.356 -13.236 8.361 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.794 -11.396 8.873 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.975 -12.760 8.138 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.228 -12.463 5.560 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.861 -9.054 7.358 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.082 -10.548 3.914 1.00 0.00 H new ATOM 385 N ILE A 24 -4.240 -10.657 8.432 1.00 0.00 N ATOM 386 CA ILE A 24 -5.286 -9.650 8.474 1.00 0.00 C ATOM 387 C ILE A 24 -4.692 -8.258 8.645 1.00 0.00 C ATOM 388 O ILE A 24 -3.557 -8.086 9.084 1.00 0.00 O ATOM 389 CB ILE A 24 -6.323 -9.983 9.619 1.00 0.00 C ATOM 390 CG1 ILE A 24 -5.573 -10.091 10.965 1.00 0.00 C ATOM 391 CG2 ILE A 24 -7.181 -11.223 9.300 1.00 0.00 C ATOM 392 CD1 ILE A 24 -4.927 -11.468 11.255 1.00 0.00 C ATOM 0 H ILE A 24 -3.662 -10.700 9.271 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.820 -9.662 7.524 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.042 -9.167 9.693 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.793 -9.330 10.989 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.270 -9.859 11.770 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.876 -11.406 10.120 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -7.742 -11.051 8.381 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.534 -12.091 9.173 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.426 -11.438 12.223 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.700 -12.237 11.270 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.200 -11.700 10.477 1.00 0.00 H new ATOM 404 N ALA A 25 -5.522 -7.246 8.398 1.00 0.00 N ATOM 405 CA ALA A 25 -4.983 -5.894 8.165 1.00 0.00 C ATOM 406 C ALA A 25 -4.758 -5.187 9.490 1.00 0.00 C ATOM 407 O ALA A 25 -3.723 -4.539 9.691 1.00 0.00 O ATOM 408 CB ALA A 25 -5.986 -5.138 7.288 1.00 0.00 C ATOM 0 H ALA A 25 -6.538 -7.323 8.353 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.019 -5.940 7.659 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.615 -4.131 7.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.111 -5.664 6.342 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.946 -5.080 7.801 1.00 0.00 H new ATOM 414 N LYS A 26 -5.553 -5.574 10.486 1.00 0.00 N ATOM 415 CA LYS A 26 -5.344 -5.131 11.856 1.00 0.00 C ATOM 416 C LYS A 26 -3.972 -5.556 12.360 1.00 0.00 C ATOM 417 O LYS A 26 -3.469 -5.040 13.357 1.00 0.00 O ATOM 418 CB LYS A 26 -6.415 -5.687 12.800 1.00 0.00 C ATOM 419 CG LYS A 26 -7.619 -4.762 12.979 1.00 0.00 C ATOM 420 CD LYS A 26 -8.562 -4.774 11.791 1.00 0.00 C ATOM 421 CE LYS A 26 -9.749 -5.634 11.953 1.00 0.00 C ATOM 422 NZ LYS A 26 -10.306 -6.056 10.662 1.00 0.00 N ATOM 0 H LYS A 26 -6.351 -6.197 10.365 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.411 -4.043 11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.760 -6.648 12.418 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.965 -5.875 13.775 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.167 -5.058 13.873 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.266 -3.744 13.144 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.893 -3.754 11.598 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.010 -5.102 10.910 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.481 -6.515 12.537 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.511 -5.097 12.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.138 -6.658 10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.586 -5.218 10.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.589 -6.591 10.133 1.00 0.00 H new ATOM 436 N ASN A 27 -3.431 -6.600 11.738 1.00 0.00 N ATOM 437 CA ASN A 27 -2.156 -7.159 12.149 1.00 0.00 C ATOM 438 C ASN A 27 -1.019 -6.664 11.259 1.00 0.00 C ATOM 439 O ASN A 27 0.153 -6.960 11.528 1.00 0.00 O ATOM 440 CB ASN A 27 -2.221 -8.682 12.279 1.00 0.00 C ATOM 441 CG ASN A 27 -2.506 -9.149 13.694 1.00 0.00 C ATOM 442 OD1 ASN A 27 -3.290 -10.089 13.902 1.00 0.00 O ATOM 443 ND2 ASN A 27 -1.762 -8.604 14.656 1.00 0.00 N ATOM 0 H ASN A 27 -3.862 -7.075 10.944 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.930 -6.792 13.150 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.996 -9.064 11.614 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.275 -9.109 11.946 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.823 -8.958 15.611 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.131 -7.833 14.438 1.00 0.00 H new ATOM 450 N CYS A 28 -1.374 -6.177 10.079 1.00 0.00 N ATOM 451 CA CYS A 28 -0.432 -6.107 8.957 1.00 0.00 C ATOM 452 C CYS A 28 0.357 -4.807 9.017 1.00 0.00 C ATOM 453 O CYS A 28 -0.175 -3.728 8.749 1.00 0.00 O ATOM 454 CB CYS A 28 -1.197 -6.258 7.640 1.00 0.00 C ATOM 455 SG CYS A 28 -0.163 -6.514 6.189 1.00 0.00 S ATOM 0 H CYS A 28 -2.307 -5.823 9.867 1.00 0.00 H new ATOM 0 HA CYS A 28 0.287 -6.923 9.022 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.885 -7.098 7.731 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.803 -5.365 7.484 1.00 0.00 H new ATOM 460 N ARG A 29 1.675 -4.947 9.143 1.00 0.00 N ATOM 461 CA ARG A 29 2.583 -3.819 8.985 1.00 0.00 C ATOM 462 C ARG A 29 3.362 -3.950 7.675 1.00 0.00 C ATOM 463 O ARG A 29 4.447 -3.372 7.531 1.00 0.00 O ATOM 464 CB ARG A 29 3.561 -3.710 10.160 1.00 0.00 C ATOM 465 CG ARG A 29 3.988 -2.290 10.503 1.00 0.00 C ATOM 466 CD ARG A 29 4.303 -2.137 11.951 1.00 0.00 C ATOM 467 NE ARG A 29 5.682 -1.721 12.171 1.00 0.00 N ATOM 468 CZ ARG A 29 6.183 -1.464 13.381 1.00 0.00 C ATOM 469 NH1 ARG A 29 5.516 -1.773 14.489 1.00 0.00 N ATOM 470 NH2 ARG A 29 7.405 -0.941 13.481 1.00 0.00 N ATOM 0 H ARG A 29 2.136 -5.832 9.354 1.00 0.00 H new ATOM 0 HA ARG A 29 1.980 -2.911 8.963 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.101 -4.159 11.040 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.450 -4.297 9.930 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.863 -2.021 9.911 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.193 -1.596 10.229 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.629 -1.403 12.393 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.124 -3.083 12.462 1.00 0.00 H new ATOM 0 HE ARG A 29 6.294 -1.621 11.361 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.600 -2.217 14.426 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.921 -1.566 15.402 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.945 -0.742 12.639 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.800 -0.740 14.400 1.00 0.00 H new ATOM 484 N ALA A 30 2.617 -4.292 6.633 1.00 0.00 N ATOM 485 CA ALA A 30 3.129 -4.283 5.266 1.00 0.00 C ATOM 486 C ALA A 30 3.653 -2.912 4.881 1.00 0.00 C ATOM 487 O ALA A 30 3.078 -1.894 5.278 1.00 0.00 O ATOM 488 CB ALA A 30 1.970 -4.709 4.348 1.00 0.00 C ATOM 0 H ALA A 30 1.642 -4.583 6.709 1.00 0.00 H new ATOM 0 HA ALA A 30 3.969 -4.970 5.171 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.310 -4.716 3.312 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.634 -5.708 4.626 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.144 -4.005 4.454 1.00 0.00 H new ATOM 494 N PRO A 31 4.810 -2.861 4.175 1.00 0.00 N ATOM 495 CA PRO A 31 5.540 -1.609 4.104 1.00 0.00 C ATOM 496 C PRO A 31 4.712 -0.573 3.340 1.00 0.00 C ATOM 497 O PRO A 31 4.702 -0.574 2.106 1.00 0.00 O ATOM 498 CB PRO A 31 6.859 -2.105 3.530 1.00 0.00 C ATOM 499 CG PRO A 31 6.459 -3.337 2.717 1.00 0.00 C ATOM 500 CD PRO A 31 5.356 -4.010 3.466 1.00 0.00 C ATOM 0 HA PRO A 31 5.735 -1.045 5.016 1.00 0.00 H new ATOM 0 HB2 PRO A 31 7.333 -1.349 2.904 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.569 -2.358 4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.129 -3.051 1.718 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.308 -4.010 2.592 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.627 -4.480 2.806 1.00 0.00 H new ATOM 0 HD3 PRO A 31 5.720 -4.784 4.141 1.00 0.00 H new ATOM 508 N ARG A 32 4.293 0.462 4.062 1.00 0.00 N ATOM 509 CA ARG A 32 3.836 1.698 3.430 1.00 0.00 C ATOM 510 C ARG A 32 4.266 2.903 4.255 1.00 0.00 C ATOM 511 O ARG A 32 3.518 3.408 5.091 1.00 0.00 O ATOM 512 CB ARG A 32 2.317 1.700 3.227 1.00 0.00 C ATOM 513 CG ARG A 32 1.872 1.598 1.773 1.00 0.00 C ATOM 514 CD ARG A 32 1.225 0.287 1.485 1.00 0.00 C ATOM 515 NE ARG A 32 0.517 0.293 0.212 1.00 0.00 N ATOM 516 CZ ARG A 32 -0.461 1.155 -0.076 1.00 0.00 C ATOM 517 NH1 ARG A 32 -0.993 1.939 0.856 1.00 0.00 N ATOM 518 NH2 ARG A 32 -0.952 1.191 -1.315 1.00 0.00 N ATOM 0 H ARG A 32 4.260 0.471 5.081 1.00 0.00 H new ATOM 0 HA ARG A 32 4.299 1.760 2.445 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.888 0.867 3.784 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.907 2.615 3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.175 2.405 1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.734 1.730 1.119 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.983 -0.496 1.474 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.527 0.044 2.286 1.00 0.00 H new ATOM 0 HE ARG A 32 0.781 -0.395 -0.494 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.655 1.890 1.817 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.739 2.589 0.610 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.580 0.565 -2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.699 1.845 -1.549 1.00 0.00 H new ATOM 532 N LYS A 33 5.561 3.214 4.170 1.00 0.00 N ATOM 533 CA LYS A 33 6.092 4.399 4.832 1.00 0.00 C ATOM 534 C LYS A 33 6.067 5.594 3.882 1.00 0.00 C ATOM 535 O LYS A 33 6.249 6.737 4.307 1.00 0.00 O ATOM 536 CB LYS A 33 7.527 4.183 5.318 1.00 0.00 C ATOM 537 CG LYS A 33 7.631 3.343 6.592 1.00 0.00 C ATOM 538 CD LYS A 33 9.001 2.721 6.785 1.00 0.00 C ATOM 539 CE LYS A 33 10.124 3.677 6.751 1.00 0.00 C ATOM 540 NZ LYS A 33 11.404 3.016 6.469 1.00 0.00 N ATOM 0 H LYS A 33 6.251 2.667 3.655 1.00 0.00 H new ATOM 0 HA LYS A 33 5.457 4.594 5.696 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.099 3.698 4.527 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.990 5.154 5.496 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.399 3.970 7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.881 2.553 6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.016 2.198 7.741 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.157 1.971 6.009 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.932 4.434 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.187 4.195 7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.165 3.725 6.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.601 2.311 7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.354 2.543 5.544 1.00 0.00 H new ATOM 554 N ARG A 34 6.100 5.295 2.585 1.00 0.00 N ATOM 555 CA ARG A 34 6.434 6.298 1.580 1.00 0.00 C ATOM 556 C ARG A 34 5.159 6.872 0.963 1.00 0.00 C ATOM 557 O ARG A 34 4.394 6.146 0.323 1.00 0.00 O ATOM 558 CB ARG A 34 7.324 5.717 0.474 1.00 0.00 C ATOM 559 CG ARG A 34 8.232 4.580 0.918 1.00 0.00 C ATOM 560 CD ARG A 34 9.164 5.000 2.002 1.00 0.00 C ATOM 561 NE ARG A 34 10.558 4.921 1.588 1.00 0.00 N ATOM 562 CZ ARG A 34 11.570 4.804 2.449 1.00 0.00 C ATOM 563 NH1 ARG A 34 11.391 4.956 3.758 1.00 0.00 N ATOM 564 NH2 ARG A 34 12.804 4.610 1.980 1.00 0.00 N ATOM 0 H ARG A 34 5.900 4.369 2.208 1.00 0.00 H new ATOM 0 HA ARG A 34 6.989 7.092 2.081 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.687 5.360 -0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 34 7.941 6.517 0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.624 3.745 1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 34 8.807 4.221 0.064 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.933 6.022 2.302 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.010 4.368 2.877 1.00 0.00 H new ATOM 0 HE ARG A 34 10.771 4.957 0.591 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.463 5.167 4.125 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.182 4.861 4.395 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.964 4.553 0.974 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.587 4.519 2.627 1.00 0.00 H new ATOM 578 N GLY A 35 5.102 8.201 0.903 1.00 0.00 N ATOM 579 CA GLY A 35 4.187 8.887 -0.007 1.00 0.00 C ATOM 580 C GLY A 35 4.903 9.204 -1.321 1.00 0.00 C ATOM 581 O GLY A 35 4.324 9.048 -2.399 1.00 0.00 O ATOM 0 H GLY A 35 5.677 8.823 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.315 8.262 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.825 9.807 0.452 1.00 0.00 H new ATOM 585 N CYS A 36 6.222 9.353 -1.229 1.00 0.00 N ATOM 586 CA CYS A 36 7.085 9.260 -2.404 1.00 0.00 C ATOM 587 C CYS A 36 7.690 7.860 -2.498 1.00 0.00 C ATOM 588 O CYS A 36 8.654 7.550 -1.788 1.00 0.00 O ATOM 589 CB CYS A 36 8.166 10.336 -2.377 1.00 0.00 C ATOM 590 SG CYS A 36 9.039 10.561 -3.947 1.00 0.00 S ATOM 0 H CYS A 36 6.716 9.538 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 36 6.482 9.433 -3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.711 11.284 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.893 10.084 -1.604 1.00 0.00 H new ATOM 595 N TRP A 37 7.433 7.219 -3.645 1.00 0.00 N ATOM 596 CA TRP A 37 7.930 5.872 -3.871 1.00 0.00 C ATOM 597 C TRP A 37 9.301 5.880 -4.534 1.00 0.00 C ATOM 598 O TRP A 37 9.806 4.831 -4.948 1.00 0.00 O ATOM 599 CB TRP A 37 6.914 5.037 -4.661 1.00 0.00 C ATOM 600 CG TRP A 37 5.514 5.127 -4.168 1.00 0.00 C ATOM 601 CD1 TRP A 37 4.521 5.952 -4.623 1.00 0.00 C ATOM 602 CD2 TRP A 37 4.933 4.359 -3.101 1.00 0.00 C ATOM 603 NE1 TRP A 37 3.364 5.745 -3.909 1.00 0.00 N ATOM 604 CE2 TRP A 37 3.590 4.777 -2.972 1.00 0.00 C ATOM 605 CE3 TRP A 37 5.434 3.387 -2.242 1.00 0.00 C ATOM 606 CZ2 TRP A 37 2.733 4.231 -2.026 1.00 0.00 C ATOM 607 CZ3 TRP A 37 4.582 2.841 -1.305 1.00 0.00 C ATOM 608 CH2 TRP A 37 3.255 3.250 -1.198 1.00 0.00 C ATOM 0 H TRP A 37 6.891 7.611 -4.415 1.00 0.00 H new ATOM 0 HA TRP A 37 8.057 5.397 -2.898 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.938 5.353 -5.704 1.00 0.00 H new ATOM 0 HB3 TRP A 37 7.226 3.993 -4.637 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.631 6.664 -5.428 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.481 6.234 -4.055 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.464 3.068 -2.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.707 4.556 -1.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 4.953 2.077 -0.638 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.619 2.793 -0.454 1.00 0.00 H new ATOM 619 N LYS A 38 10.024 6.977 -4.308 1.00 0.00 N ATOM 620 CA LYS A 38 11.397 7.092 -4.790 1.00 0.00 C ATOM 621 C LYS A 38 12.354 7.238 -3.613 1.00 0.00 C ATOM 622 O LYS A 38 13.133 6.339 -3.307 1.00 0.00 O ATOM 623 CB LYS A 38 11.558 8.309 -5.709 1.00 0.00 C ATOM 624 CG LYS A 38 12.938 8.423 -6.350 1.00 0.00 C ATOM 625 CD LYS A 38 13.029 7.734 -7.700 1.00 0.00 C ATOM 626 CE LYS A 38 12.702 6.296 -7.681 1.00 0.00 C ATOM 627 NZ LYS A 38 11.268 6.053 -7.891 1.00 0.00 N ATOM 0 H LYS A 38 9.684 7.792 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 38 11.629 6.187 -5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.806 8.259 -6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.359 9.214 -5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.190 9.477 -6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.680 7.992 -5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.357 8.237 -8.395 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.040 7.858 -8.089 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.273 5.784 -8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.006 5.868 -6.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.884 5.524 -7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.771 6.962 -7.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.133 5.501 -8.762 1.00 0.00 H new ATOM 641 N CYS A 39 12.107 8.282 -2.814 1.00 0.00 N ATOM 642 CA CYS A 39 13.010 8.601 -1.713 1.00 0.00 C ATOM 643 C CYS A 39 12.485 8.021 -0.405 1.00 0.00 C ATOM 644 O CYS A 39 13.252 7.763 0.525 1.00 0.00 O ATOM 645 CB CYS A 39 13.258 10.102 -1.617 1.00 0.00 C ATOM 646 SG CYS A 39 11.769 11.113 -1.461 1.00 0.00 S ATOM 0 H CYS A 39 11.306 8.906 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 39 13.975 8.136 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.901 10.295 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.805 10.422 -2.504 1.00 0.00 H new ATOM 651 N GLY A 40 11.166 8.150 -0.228 1.00 0.00 N ATOM 652 CA GLY A 40 10.523 7.670 0.989 1.00 0.00 C ATOM 653 C GLY A 40 10.049 8.842 1.842 1.00 0.00 C ATOM 654 O GLY A 40 9.754 8.681 3.027 1.00 0.00 O ATOM 0 H GLY A 40 10.534 8.578 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.676 7.033 0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.222 7.057 1.559 1.00 0.00 H new ATOM 658 N LYS A 41 9.743 9.948 1.169 1.00 0.00 N ATOM 659 CA LYS A 41 9.085 11.076 1.809 1.00 0.00 C ATOM 660 C LYS A 41 7.567 10.947 1.683 1.00 0.00 C ATOM 661 O LYS A 41 7.063 9.902 1.263 1.00 0.00 O ATOM 662 CB LYS A 41 9.519 12.412 1.203 1.00 0.00 C ATOM 663 CG LYS A 41 9.609 13.553 2.217 1.00 0.00 C ATOM 664 CD LYS A 41 8.959 14.835 1.731 1.00 0.00 C ATOM 665 CE LYS A 41 8.815 15.883 2.759 1.00 0.00 C ATOM 666 NZ LYS A 41 9.792 16.966 2.583 1.00 0.00 N ATOM 0 H LYS A 41 9.942 10.084 0.178 1.00 0.00 H new ATOM 0 HA LYS A 41 9.379 11.061 2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.491 12.285 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.814 12.690 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.134 13.242 3.148 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.657 13.748 2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.548 15.234 0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.972 14.598 1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.807 16.295 2.718 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.939 15.440 3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.656 17.681 3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.755 16.579 2.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.658 17.406 1.650 1.00 0.00 H new ATOM 680 N GLU A 42 6.863 11.885 2.312 1.00 0.00 N ATOM 681 CA GLU A 42 5.432 11.734 2.546 1.00 0.00 C ATOM 682 C GLU A 42 4.636 12.644 1.616 1.00 0.00 C ATOM 683 O GLU A 42 3.414 12.507 1.501 1.00 0.00 O ATOM 684 CB GLU A 42 5.169 12.077 4.018 1.00 0.00 C ATOM 685 CG GLU A 42 3.920 12.506 4.536 1.00 0.00 C ATOM 686 CD GLU A 42 3.610 12.150 5.960 1.00 0.00 C ATOM 687 OE1 GLU A 42 4.274 12.516 6.915 1.00 0.00 O ATOM 688 OE2 GLU A 42 2.512 11.562 6.070 1.00 0.00 O ATOM 0 H GLU A 42 7.260 12.755 2.667 1.00 0.00 H new ATOM 0 HA GLU A 42 5.113 10.713 2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.442 11.189 4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.886 12.855 4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.869 13.591 4.440 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.133 12.093 3.905 1.00 0.00 H new ATOM 695 N GLY A 43 5.280 13.720 1.172 1.00 0.00 N ATOM 696 CA GLY A 43 4.565 14.863 0.612 1.00 0.00 C ATOM 697 C GLY A 43 4.602 14.816 -0.914 1.00 0.00 C ATOM 698 O GLY A 43 3.576 15.020 -1.570 1.00 0.00 O ATOM 0 H GLY A 43 6.295 13.824 1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.531 14.859 0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.015 15.791 0.965 1.00 0.00 H new ATOM 702 N HIS A 44 5.816 14.837 -1.460 1.00 0.00 N ATOM 703 CA HIS A 44 6.019 15.198 -2.860 1.00 0.00 C ATOM 704 C HIS A 44 5.839 13.977 -3.755 1.00 0.00 C ATOM 705 O HIS A 44 5.790 12.843 -3.274 1.00 0.00 O ATOM 706 CB HIS A 44 7.401 15.837 -3.142 1.00 0.00 C ATOM 707 CG HIS A 44 8.542 14.910 -2.855 1.00 0.00 C ATOM 708 ND1 HIS A 44 9.405 15.051 -1.798 1.00 0.00 N ATOM 709 CD2 HIS A 44 9.037 13.893 -3.607 1.00 0.00 C ATOM 710 CE1 HIS A 44 10.337 14.113 -1.871 1.00 0.00 C ATOM 711 NE2 HIS A 44 10.084 13.346 -2.911 1.00 0.00 N ATOM 0 H HIS A 44 6.672 14.609 -0.955 1.00 0.00 H new ATOM 0 HA HIS A 44 5.265 15.952 -3.085 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.446 16.148 -4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.510 16.737 -2.537 1.00 0.00 H new ATOM 0 HD1 HIS A 44 9.339 15.764 -1.072 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.674 13.575 -4.573 1.00 0.00 H new ATOM 0 HE1 HIS A 44 11.167 13.996 -1.190 1.00 0.00 H new ATOM 719 N GLN A 45 6.004 14.198 -5.057 1.00 0.00 N ATOM 720 CA GLN A 45 6.114 13.103 -6.012 1.00 0.00 C ATOM 721 C GLN A 45 7.456 13.154 -6.729 1.00 0.00 C ATOM 722 O GLN A 45 8.200 14.129 -6.625 1.00 0.00 O ATOM 723 CB GLN A 45 4.954 13.075 -7.011 1.00 0.00 C ATOM 724 CG GLN A 45 3.969 11.948 -6.770 1.00 0.00 C ATOM 725 CD GLN A 45 4.625 10.590 -6.709 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.216 10.109 -7.672 1.00 0.00 O ATOM 727 NE2 GLN A 45 4.460 9.933 -5.563 1.00 0.00 N ATOM 0 H GLN A 45 6.064 15.127 -5.473 1.00 0.00 H new ATOM 0 HA GLN A 45 6.055 12.174 -5.445 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.423 14.026 -6.964 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.357 12.984 -8.020 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.439 12.131 -5.835 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.223 11.949 -7.565 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.962 10.374 -4.790 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.832 8.989 -5.458 1.00 0.00 H new ATOM 736 N MET A 46 7.629 12.219 -7.675 1.00 0.00 N ATOM 737 CA MET A 46 8.933 12.059 -8.317 1.00 0.00 C ATOM 738 C MET A 46 9.346 13.325 -9.047 1.00 0.00 C ATOM 739 O MET A 46 10.530 13.634 -9.178 1.00 0.00 O ATOM 740 CB MET A 46 8.962 10.825 -9.212 1.00 0.00 C ATOM 741 CG MET A 46 7.705 10.646 -9.997 1.00 0.00 C ATOM 742 SD MET A 46 7.747 11.697 -11.489 1.00 0.00 S ATOM 743 CE MET A 46 6.081 12.383 -11.433 1.00 0.00 C ATOM 0 H MET A 46 6.903 11.581 -8.002 1.00 0.00 H new ATOM 0 HA MET A 46 9.677 11.893 -7.538 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.805 10.900 -9.899 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.129 9.941 -8.597 1.00 0.00 H new ATOM 0 HG2 MET A 46 7.590 9.600 -10.282 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.843 10.906 -9.383 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.958 13.107 -12.238 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.353 11.581 -11.553 1.00 0.00 H new ATOM 0 HE3 MET A 46 5.923 12.877 -10.474 1.00 0.00 H new ATOM 753 N LYS A 47 8.348 14.085 -9.495 1.00 0.00 N ATOM 754 CA LYS A 47 8.601 15.220 -10.376 1.00 0.00 C ATOM 755 C LYS A 47 9.471 16.255 -9.675 1.00 0.00 C ATOM 756 O LYS A 47 10.089 17.108 -10.310 1.00 0.00 O ATOM 757 CB LYS A 47 7.300 15.884 -10.831 1.00 0.00 C ATOM 758 CG LYS A 47 7.496 16.968 -11.891 1.00 0.00 C ATOM 759 CD LYS A 47 8.199 16.464 -13.137 1.00 0.00 C ATOM 760 CE LYS A 47 7.375 15.602 -14.006 1.00 0.00 C ATOM 761 NZ LYS A 47 6.039 16.168 -14.237 1.00 0.00 N ATOM 0 H LYS A 47 7.366 13.936 -9.264 1.00 0.00 H new ATOM 0 HA LYS A 47 9.119 14.836 -11.254 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.632 15.119 -11.227 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.805 16.322 -9.964 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.524 17.375 -12.169 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.073 17.787 -11.462 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.539 17.322 -13.717 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.088 15.909 -12.836 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.880 15.463 -14.962 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.277 14.616 -13.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.602 15.703 -15.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.447 16.014 -13.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.121 17.188 -14.420 1.00 0.00 H new ATOM 775 N ASP A 48 9.434 16.227 -8.346 1.00 0.00 N ATOM 776 CA ASP A 48 10.082 17.252 -7.543 1.00 0.00 C ATOM 777 C ASP A 48 11.016 16.607 -6.517 1.00 0.00 C ATOM 778 O ASP A 48 11.144 17.094 -5.393 1.00 0.00 O ATOM 779 CB ASP A 48 9.107 18.254 -6.946 1.00 0.00 C ATOM 780 CG ASP A 48 7.661 17.812 -6.901 1.00 0.00 C ATOM 781 OD1 ASP A 48 7.439 16.683 -6.410 1.00 0.00 O ATOM 782 OD2 ASP A 48 6.755 18.550 -7.319 1.00 0.00 O ATOM 0 H ASP A 48 8.961 15.504 -7.804 1.00 0.00 H new ATOM 0 HA ASP A 48 10.700 17.858 -8.206 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.429 18.487 -5.931 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.168 19.179 -7.519 1.00 0.00 H new ATOM 787 N CYS A 49 11.435 15.384 -6.825 1.00 0.00 N ATOM 788 CA CYS A 49 12.157 14.560 -5.866 1.00 0.00 C ATOM 789 C CYS A 49 13.543 15.139 -5.603 1.00 0.00 C ATOM 790 O CYS A 49 14.388 15.196 -6.495 1.00 0.00 O ATOM 791 CB CYS A 49 12.233 13.108 -6.337 1.00 0.00 C ATOM 792 SG CYS A 49 12.733 11.934 -5.056 1.00 0.00 S ATOM 0 H CYS A 49 11.286 14.942 -7.732 1.00 0.00 H new ATOM 0 HA CYS A 49 11.608 14.565 -4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.258 12.812 -6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.937 13.044 -7.167 1.00 0.00 H new ATOM 797 N THR A 50 13.840 15.333 -4.319 1.00 0.00 N ATOM 798 CA THR A 50 15.155 15.785 -3.898 1.00 0.00 C ATOM 799 C THR A 50 16.238 14.806 -4.335 1.00 0.00 C ATOM 800 O THR A 50 17.378 15.201 -4.592 1.00 0.00 O ATOM 801 CB THR A 50 15.216 16.017 -2.328 1.00 0.00 C ATOM 802 OG1 THR A 50 14.857 14.736 -1.720 1.00 0.00 O ATOM 803 CG2 THR A 50 14.324 17.156 -1.839 1.00 0.00 C ATOM 0 H THR A 50 13.182 15.182 -3.554 1.00 0.00 H new ATOM 0 HA THR A 50 15.340 16.742 -4.386 1.00 0.00 H new ATOM 0 HB THR A 50 16.217 16.335 -2.037 1.00 0.00 H new ATOM 0 HG1 THR A 50 14.880 14.819 -0.744 1.00 0.00 H new ATOM 0 HG21 THR A 50 14.419 17.254 -0.758 1.00 0.00 H new ATOM 0 HG22 THR A 50 14.629 18.087 -2.316 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.286 16.941 -2.094 1.00 0.00 H new ATOM 811 N GLU A 51 15.813 13.586 -4.650 1.00 0.00 N ATOM 812 CA GLU A 51 16.680 12.619 -5.309 1.00 0.00 C ATOM 813 C GLU A 51 16.482 12.670 -6.821 1.00 0.00 C ATOM 814 O GLU A 51 16.583 11.649 -7.504 1.00 0.00 O ATOM 815 CB GLU A 51 16.336 11.234 -4.747 1.00 0.00 C ATOM 816 CG GLU A 51 16.466 10.860 -3.385 1.00 0.00 C ATOM 817 CD GLU A 51 16.720 9.411 -3.093 1.00 0.00 C ATOM 818 OE1 GLU A 51 17.637 8.940 -3.801 1.00 0.00 O ATOM 819 OE2 GLU A 51 16.135 8.773 -2.235 1.00 0.00 O ATOM 0 H GLU A 51 14.871 13.245 -4.458 1.00 0.00 H new ATOM 0 HA GLU A 51 17.729 12.846 -5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 51 15.294 11.053 -5.011 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.937 10.522 -5.313 1.00 0.00 H new ATOM 0 HG2 GLU A 51 17.281 11.440 -2.952 1.00 0.00 H new ATOM 0 HG3 GLU A 51 15.554 11.154 -2.865 1.00 0.00 H new ATOM 826 N ARG A 52 16.468 13.891 -7.350 1.00 0.00 N ATOM 827 CA ARG A 52 16.538 14.099 -8.791 1.00 0.00 C ATOM 828 C ARG A 52 17.990 14.186 -9.245 1.00 0.00 C ATOM 829 O ARG A 52 18.621 15.238 -9.162 1.00 0.00 O ATOM 830 CB ARG A 52 15.783 15.367 -9.215 1.00 0.00 C ATOM 831 CG ARG A 52 15.826 15.663 -10.707 1.00 0.00 C ATOM 832 CD ARG A 52 16.735 16.805 -11.016 1.00 0.00 C ATOM 833 NE ARG A 52 16.535 17.926 -10.109 1.00 0.00 N ATOM 834 CZ ARG A 52 17.467 18.852 -9.874 1.00 0.00 C ATOM 835 NH1 ARG A 52 18.571 18.929 -10.611 1.00 0.00 N ATOM 836 NH2 ARG A 52 17.260 19.756 -8.915 1.00 0.00 N ATOM 0 H ARG A 52 16.409 14.749 -6.802 1.00 0.00 H new ATOM 0 HA ARG A 52 16.061 13.244 -9.270 1.00 0.00 H new ATOM 0 HB2 ARG A 52 14.742 15.274 -8.907 1.00 0.00 H new ATOM 0 HB3 ARG A 52 16.200 16.219 -8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 52 16.160 14.776 -11.245 1.00 0.00 H new ATOM 0 HG3 ARG A 52 14.821 15.891 -11.062 1.00 0.00 H new ATOM 0 HD2 ARG A 52 17.770 16.470 -10.955 1.00 0.00 H new ATOM 0 HD3 ARG A 52 16.567 17.134 -12.041 1.00 0.00 H new ATOM 0 HE ARG A 52 15.638 18.008 -9.629 1.00 0.00 H new ATOM 0 HH11 ARG A 52 18.720 18.271 -11.376 1.00 0.00 H new ATOM 0 HH12 ARG A 52 19.269 19.646 -10.411 1.00 0.00 H new ATOM 0 HH21 ARG A 52 16.397 19.734 -8.371 1.00 0.00 H new ATOM 0 HH22 ARG A 52 17.964 20.469 -8.726 1.00 0.00 H new ATOM 850 N GLN A 53 18.573 13.014 -9.496 1.00 0.00 N ATOM 851 CA GLN A 53 19.961 12.938 -9.926 1.00 0.00 C ATOM 852 C GLN A 53 20.152 11.786 -10.908 1.00 0.00 C ATOM 853 O GLN A 53 20.570 10.692 -10.524 1.00 0.00 O ATOM 854 CB GLN A 53 20.939 12.829 -8.753 1.00 0.00 C ATOM 855 CG GLN A 53 20.440 11.949 -7.623 1.00 0.00 C ATOM 856 CD GLN A 53 21.454 10.924 -7.179 1.00 0.00 C ATOM 857 OE1 GLN A 53 21.508 9.803 -7.677 1.00 0.00 O ATOM 858 NE2 GLN A 53 22.235 11.302 -6.168 1.00 0.00 N ATOM 0 H GLN A 53 18.106 12.112 -9.409 1.00 0.00 H new ATOM 0 HA GLN A 53 20.191 13.875 -10.432 1.00 0.00 H new ATOM 0 HB2 GLN A 53 21.887 12.434 -9.118 1.00 0.00 H new ATOM 0 HB3 GLN A 53 21.138 13.827 -8.363 1.00 0.00 H new ATOM 0 HG2 GLN A 53 20.171 12.577 -6.773 1.00 0.00 H new ATOM 0 HG3 GLN A 53 19.532 11.438 -7.942 1.00 0.00 H new ATOM 0 HE21 GLN A 53 22.155 12.244 -5.786 1.00 0.00 H new ATOM 0 HE22 GLN A 53 22.913 10.649 -5.776 1.00 0.00 H new ATOM 867 N ALA A 54 19.610 11.968 -12.109 1.00 0.00 N ATOM 868 CA ALA A 54 19.517 10.884 -13.078 1.00 0.00 C ATOM 869 C ALA A 54 18.656 9.752 -12.526 1.00 0.00 C ATOM 870 O ALA A 54 18.039 9.884 -11.469 1.00 0.00 O ATOM 871 CB ALA A 54 20.909 10.384 -13.449 1.00 0.00 C ATOM 0 H ALA A 54 19.229 12.857 -12.433 1.00 0.00 H new ATOM 0 HA ALA A 54 19.041 11.260 -13.983 1.00 0.00 H new ATOM 0 HB1 ALA A 54 20.824 9.574 -14.174 1.00 0.00 H new ATOM 0 HB2 ALA A 54 21.485 11.201 -13.884 1.00 0.00 H new ATOM 0 HB3 ALA A 54 21.415 10.019 -12.555 1.00 0.00 H new ATOM 877 N ASN A 55 18.454 8.734 -13.359 1.00 0.00 N ATOM 878 CA ASN A 55 17.488 7.686 -13.060 1.00 0.00 C ATOM 879 C ASN A 55 16.072 8.254 -13.057 1.00 0.00 C ATOM 880 O ASN A 55 15.383 8.185 -14.085 1.00 0.00 O ATOM 881 CB ASN A 55 17.859 6.924 -11.790 1.00 0.00 C ATOM 882 CG ASN A 55 19.354 6.734 -11.619 1.00 0.00 C ATOM 883 OD1 ASN A 55 19.883 6.844 -10.503 1.00 0.00 O ATOM 884 ND2 ASN A 55 20.047 6.473 -12.727 1.00 0.00 N ATOM 885 OXT ASN A 55 15.696 8.953 -12.104 1.00 0.00 O ATOM 0 H ASN A 55 18.947 8.615 -14.244 1.00 0.00 H new ATOM 0 HA ASN A 55 17.516 6.938 -13.853 1.00 0.00 H new ATOM 0 HB2 ASN A 55 17.467 7.460 -10.926 1.00 0.00 H new ATOM 0 HB3 ASN A 55 17.375 5.947 -11.806 1.00 0.00 H new ATOM 0 HD21 ASN A 55 21.059 6.354 -12.680 1.00 0.00 H new ATOM 0 HD22 ASN A 55 19.565 6.392 -13.622 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -1.360 -7.629 4.579 1.00 0.00 ZN HETATM 894 ZN ZN A 57 11.010 11.681 -3.554 1.00 0.00 ZN