USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=6 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+ 162:sc= 0.553 (180deg=0.41) USER MOD Single : A 2 GLN : amide:sc= -0.0369 K(o=-0.037,f=-1.3!) USER MOD Single : A 5 ASN : amide:sc= 0.0304 K(o=0.03,f=-2.2!) USER MOD Single : A 8 ASN : amide:sc= -0.0659 K(o=-0.066,f=-0.94) USER MOD Single : A 9 GLN : amide:sc=-0.00337 X(o=-0.0034,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.236) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.007) 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= -0.0245 K(o=-0.024,f=-0.77) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0213) USER MOD Single : A 38 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.41) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0577 X(o=-0.058,f=-0.34) USER MOD Single : A 46 MET CE :methyl -140:sc= -0.491 (180deg=-1.91!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.575 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 ASN : amide:sc=-0.00124 X(o=-0.0012,f=-0.0012) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.616 20.532 -9.351 1.00 0.00 N ATOM 2 CA MET A 1 -11.632 20.474 -7.879 1.00 0.00 C ATOM 3 C MET A 1 -13.068 20.457 -7.379 1.00 0.00 C ATOM 4 O MET A 1 -13.984 20.930 -8.051 1.00 0.00 O ATOM 5 CB MET A 1 -10.827 21.628 -7.293 1.00 0.00 C ATOM 6 CG MET A 1 -9.385 21.268 -7.105 1.00 0.00 C ATOM 7 SD MET A 1 -8.520 21.363 -8.711 1.00 0.00 S ATOM 8 CE MET A 1 -7.926 23.063 -8.645 1.00 0.00 C ATOM 0 H1 MET A 1 -10.679 20.846 -9.676 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.818 19.588 -9.738 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.339 21.203 -9.680 1.00 0.00 H new ATOM 0 HA MET A 1 -11.156 19.552 -7.544 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.902 22.493 -7.952 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.256 21.919 -6.334 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.920 21.946 -6.389 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.301 20.262 -6.693 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.372 23.290 -9.555 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.774 23.742 -8.558 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.272 23.187 -7.782 1.00 0.00 H new ATOM 20 N GLN A 2 -13.273 19.786 -6.248 1.00 0.00 N ATOM 21 CA GLN A 2 -14.618 19.526 -5.750 1.00 0.00 C ATOM 22 C GLN A 2 -14.981 20.522 -4.655 1.00 0.00 C ATOM 23 O GLN A 2 -15.794 20.236 -3.778 1.00 0.00 O ATOM 24 CB GLN A 2 -14.800 18.085 -5.269 1.00 0.00 C ATOM 25 CG GLN A 2 -15.218 17.123 -6.364 1.00 0.00 C ATOM 26 CD GLN A 2 -15.811 15.842 -5.832 1.00 0.00 C ATOM 27 OE1 GLN A 2 -16.380 15.789 -4.745 1.00 0.00 O ATOM 28 NE2 GLN A 2 -15.714 14.792 -6.646 1.00 0.00 N ATOM 0 H GLN A 2 -12.526 19.414 -5.662 1.00 0.00 H new ATOM 0 HA GLN A 2 -15.303 19.659 -6.587 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.865 17.737 -4.830 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -15.549 18.068 -4.477 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -15.946 17.612 -7.011 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -14.352 16.886 -6.982 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -15.232 14.883 -7.540 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -16.122 13.897 -6.375 1.00 0.00 H new ATOM 37 N ARG A 3 -14.550 21.767 -4.859 1.00 0.00 N ATOM 38 CA ARG A 3 -14.810 22.823 -3.891 1.00 0.00 C ATOM 39 C ARG A 3 -14.112 22.518 -2.570 1.00 0.00 C ATOM 40 O ARG A 3 -14.670 21.856 -1.695 1.00 0.00 O ATOM 41 CB ARG A 3 -16.314 23.015 -3.652 1.00 0.00 C ATOM 42 CG ARG A 3 -16.776 24.465 -3.658 1.00 0.00 C ATOM 43 CD ARG A 3 -16.249 25.216 -2.482 1.00 0.00 C ATOM 44 NE ARG A 3 -14.921 25.758 -2.727 1.00 0.00 N ATOM 45 CZ ARG A 3 -14.639 26.569 -3.749 1.00 0.00 C ATOM 46 NH1 ARG A 3 -15.598 27.094 -4.505 1.00 0.00 N ATOM 47 NH2 ARG A 3 -13.369 26.901 -3.985 1.00 0.00 N ATOM 0 H ARG A 3 -14.023 22.064 -5.681 1.00 0.00 H new ATOM 0 HA ARG A 3 -14.412 23.750 -4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -16.863 22.469 -4.419 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -16.576 22.568 -2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -16.445 24.949 -4.577 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -17.865 24.500 -3.654 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -16.932 26.029 -2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -16.216 24.555 -1.616 1.00 0.00 H new ATOM 0 HE ARG A 3 -14.169 25.506 -2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -16.576 26.880 -4.310 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.356 27.711 -5.280 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.627 26.536 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.140 27.520 -4.763 1.00 0.00 H new ATOM 61 N GLY A 4 -12.962 23.156 -2.373 1.00 0.00 N ATOM 62 CA GLY A 4 -12.280 23.115 -1.086 1.00 0.00 C ATOM 63 C GLY A 4 -10.776 22.968 -1.285 1.00 0.00 C ATOM 64 O GLY A 4 -9.994 23.822 -0.866 1.00 0.00 O ATOM 0 H GLY A 4 -12.485 23.706 -3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.492 24.026 -0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.658 22.282 -0.494 1.00 0.00 H new ATOM 68 N ASN A 5 -10.376 21.789 -1.754 1.00 0.00 N ATOM 69 CA ASN A 5 -8.965 21.431 -1.809 1.00 0.00 C ATOM 70 C ASN A 5 -8.374 21.809 -3.163 1.00 0.00 C ATOM 71 O ASN A 5 -9.088 22.255 -4.062 1.00 0.00 O ATOM 72 CB ASN A 5 -8.738 19.974 -1.412 1.00 0.00 C ATOM 73 CG ASN A 5 -7.628 19.795 -0.394 1.00 0.00 C ATOM 74 OD1 ASN A 5 -6.610 20.502 -0.436 1.00 0.00 O ATOM 75 ND2 ASN A 5 -7.826 18.863 0.538 1.00 0.00 N ATOM 0 H ASN A 5 -11.009 21.068 -2.100 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.420 22.012 -1.065 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.664 19.567 -1.005 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.500 19.395 -2.304 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.123 18.706 1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.681 18.307 0.530 1.00 0.00 H new ATOM 82 N PHE A 6 -7.118 21.420 -3.364 1.00 0.00 N ATOM 83 CA PHE A 6 -6.486 21.529 -4.671 1.00 0.00 C ATOM 84 C PHE A 6 -6.440 20.168 -5.356 1.00 0.00 C ATOM 85 O PHE A 6 -6.568 20.069 -6.577 1.00 0.00 O ATOM 86 CB PHE A 6 -5.050 22.114 -4.618 1.00 0.00 C ATOM 87 CG PHE A 6 -4.149 21.336 -3.703 1.00 0.00 C ATOM 88 CD1 PHE A 6 -4.179 21.664 -2.345 1.00 0.00 C ATOM 89 CD2 PHE A 6 -3.268 20.351 -4.150 1.00 0.00 C ATOM 90 CE1 PHE A 6 -3.393 20.982 -1.430 1.00 0.00 C ATOM 91 CE2 PHE A 6 -2.466 19.650 -3.244 1.00 0.00 C ATOM 92 CZ PHE A 6 -2.561 19.953 -1.874 1.00 0.00 C ATOM 0 H PHE A 6 -6.520 21.027 -2.637 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.101 22.226 -5.240 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.626 22.120 -5.622 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.095 23.151 -4.284 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.824 22.460 -2.004 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.205 20.128 -5.205 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.424 21.244 -0.383 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.784 18.888 -3.591 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.985 19.384 -1.159 1.00 0.00 H new ATOM 102 N ARG A 7 -6.463 19.118 -4.539 1.00 0.00 N ATOM 103 CA ARG A 7 -6.630 17.762 -5.045 1.00 0.00 C ATOM 104 C ARG A 7 -7.966 17.186 -4.590 1.00 0.00 C ATOM 105 O ARG A 7 -8.774 17.877 -3.968 1.00 0.00 O ATOM 106 CB ARG A 7 -5.487 16.844 -4.593 1.00 0.00 C ATOM 107 CG ARG A 7 -5.221 16.854 -3.094 1.00 0.00 C ATOM 108 CD ARG A 7 -4.256 15.788 -2.699 1.00 0.00 C ATOM 109 NE ARG A 7 -2.967 15.944 -3.357 1.00 0.00 N ATOM 110 CZ ARG A 7 -1.919 16.537 -2.781 1.00 0.00 C ATOM 111 NH1 ARG A 7 -2.039 17.204 -1.638 1.00 0.00 N ATOM 112 NH2 ARG A 7 -0.736 16.507 -3.395 1.00 0.00 N ATOM 0 H ARG A 7 -6.368 19.182 -3.525 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.611 17.815 -6.134 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.714 15.824 -4.902 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.575 17.138 -5.113 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.828 17.828 -2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.159 16.713 -2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.116 15.809 -1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.673 14.812 -2.947 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.859 15.582 -4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.948 17.272 -1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.222 17.648 -1.219 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.640 16.035 -4.294 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.073 16.956 -2.966 1.00 0.00 H new ATOM 126 N ASN A 8 -8.273 15.993 -5.093 1.00 0.00 N ATOM 127 CA ASN A 8 -9.603 15.419 -4.936 1.00 0.00 C ATOM 128 C ASN A 8 -9.556 13.908 -5.139 1.00 0.00 C ATOM 129 O ASN A 8 -8.493 13.336 -5.383 1.00 0.00 O ATOM 130 CB ASN A 8 -10.631 16.136 -5.808 1.00 0.00 C ATOM 131 CG ASN A 8 -10.253 16.170 -7.276 1.00 0.00 C ATOM 132 OD1 ASN A 8 -9.250 16.790 -7.659 1.00 0.00 O ATOM 133 ND2 ASN A 8 -11.043 15.489 -8.105 1.00 0.00 N ATOM 0 H ASN A 8 -7.619 15.407 -5.612 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.944 15.579 -3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.597 15.642 -5.700 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -10.754 17.157 -5.448 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.833 15.462 -9.103 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.858 14.994 -7.742 1.00 0.00 H new ATOM 140 N GLN A 9 -10.673 13.257 -4.826 1.00 0.00 N ATOM 141 CA GLN A 9 -10.713 11.802 -4.758 1.00 0.00 C ATOM 142 C GLN A 9 -12.137 11.321 -4.503 1.00 0.00 C ATOM 143 O GLN A 9 -13.054 12.125 -4.329 1.00 0.00 O ATOM 144 CB GLN A 9 -9.744 11.233 -3.718 1.00 0.00 C ATOM 145 CG GLN A 9 -8.759 10.230 -4.286 1.00 0.00 C ATOM 146 CD GLN A 9 -7.460 10.178 -3.519 1.00 0.00 C ATOM 147 OE1 GLN A 9 -7.424 9.935 -2.316 1.00 0.00 O ATOM 148 NE2 GLN A 9 -6.363 10.342 -4.254 1.00 0.00 N ATOM 0 H GLN A 9 -11.560 13.714 -4.616 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.382 11.425 -5.726 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.191 12.054 -3.263 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.317 10.756 -2.923 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.215 9.240 -4.284 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.551 10.483 -5.326 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.442 10.543 -5.251 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.443 10.267 -3.821 1.00 0.00 H new ATOM 157 N ARG A 10 -12.343 10.021 -4.698 1.00 0.00 N ATOM 158 CA ARG A 10 -13.686 9.457 -4.716 1.00 0.00 C ATOM 159 C ARG A 10 -14.257 9.397 -3.304 1.00 0.00 C ATOM 160 O ARG A 10 -13.611 9.815 -2.342 1.00 0.00 O ATOM 161 CB ARG A 10 -13.702 8.055 -5.342 1.00 0.00 C ATOM 162 CG ARG A 10 -12.576 7.142 -4.879 1.00 0.00 C ATOM 163 CD ARG A 10 -11.801 6.592 -6.028 1.00 0.00 C ATOM 164 NE ARG A 10 -10.543 7.298 -6.229 1.00 0.00 N ATOM 165 CZ ARG A 10 -9.612 6.899 -7.097 1.00 0.00 C ATOM 166 NH1 ARG A 10 -9.683 5.716 -7.699 1.00 0.00 N ATOM 167 NH2 ARG A 10 -8.557 7.683 -7.325 1.00 0.00 N ATOM 0 H ARG A 10 -11.597 9.341 -4.845 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.306 10.110 -5.330 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -14.656 7.580 -5.112 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -13.649 8.155 -6.426 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -11.906 7.696 -4.221 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -12.991 6.321 -4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.599 5.535 -5.856 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.402 6.658 -6.935 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.365 8.139 -5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.463 5.089 -7.501 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.958 5.435 -8.359 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.470 8.575 -6.838 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.838 7.390 -7.986 1.00 0.00 H new ATOM 181 N LYS A 11 -15.544 9.068 -3.223 1.00 0.00 N ATOM 182 CA LYS A 11 -16.279 9.172 -1.970 1.00 0.00 C ATOM 183 C LYS A 11 -16.803 7.803 -1.546 1.00 0.00 C ATOM 184 O LYS A 11 -17.650 7.702 -0.657 1.00 0.00 O ATOM 185 CB LYS A 11 -17.456 10.143 -2.080 1.00 0.00 C ATOM 186 CG LYS A 11 -17.066 11.612 -1.909 1.00 0.00 C ATOM 187 CD LYS A 11 -17.003 12.046 -0.457 1.00 0.00 C ATOM 188 CE LYS A 11 -16.274 13.306 -0.221 1.00 0.00 C ATOM 189 NZ LYS A 11 -16.512 14.291 -1.285 1.00 0.00 N ATOM 0 H LYS A 11 -16.097 8.728 -4.010 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.584 9.554 -1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.931 10.014 -3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.199 9.884 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.095 11.780 -2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.786 12.237 -2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.020 12.155 -0.080 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.530 11.254 0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.580 13.727 0.737 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.206 13.099 -0.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.199 15.230 -0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.978 14.019 -2.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.527 14.322 -1.509 1.00 0.00 H new ATOM 203 N ILE A 12 -16.123 6.761 -2.017 1.00 0.00 N ATOM 204 CA ILE A 12 -16.315 5.419 -1.479 1.00 0.00 C ATOM 205 C ILE A 12 -14.968 4.803 -1.108 1.00 0.00 C ATOM 206 O ILE A 12 -13.999 4.913 -1.862 1.00 0.00 O ATOM 207 CB ILE A 12 -17.102 4.526 -2.509 1.00 0.00 C ATOM 208 CG1 ILE A 12 -17.587 3.236 -1.797 1.00 0.00 C ATOM 209 CG2 ILE A 12 -16.282 4.217 -3.780 1.00 0.00 C ATOM 210 CD1 ILE A 12 -18.574 2.380 -2.627 1.00 0.00 C ATOM 0 H ILE A 12 -15.436 6.821 -2.768 1.00 0.00 H new ATOM 0 HA ILE A 12 -16.914 5.478 -0.570 1.00 0.00 H new ATOM 0 HB ILE A 12 -17.969 5.086 -2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -16.719 2.626 -1.545 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -18.066 3.512 -0.858 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -16.875 3.598 -4.454 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -16.020 5.150 -4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -15.371 3.685 -3.505 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -18.862 1.498 -2.054 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -19.462 2.969 -2.857 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -18.094 2.069 -3.555 1.00 0.00 H new ATOM 222 N ILE A 13 -14.854 4.399 0.156 1.00 0.00 N ATOM 223 CA ILE A 13 -13.553 4.112 0.750 1.00 0.00 C ATOM 224 C ILE A 13 -13.387 2.609 0.962 1.00 0.00 C ATOM 225 O ILE A 13 -13.835 2.065 1.974 1.00 0.00 O ATOM 226 CB ILE A 13 -13.382 4.914 2.095 1.00 0.00 C ATOM 227 CG1 ILE A 13 -11.933 4.730 2.615 1.00 0.00 C ATOM 228 CG2 ILE A 13 -14.435 4.531 3.157 1.00 0.00 C ATOM 229 CD1 ILE A 13 -11.009 5.950 2.381 1.00 0.00 C ATOM 0 H ILE A 13 -15.645 4.264 0.786 1.00 0.00 H new ATOM 0 HA ILE A 13 -12.767 4.436 0.068 1.00 0.00 H new ATOM 0 HB ILE A 13 -13.556 5.970 1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.968 4.516 3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.494 3.859 2.129 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -14.268 5.115 4.062 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -15.433 4.738 2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -14.348 3.470 3.389 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.016 5.735 2.775 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -10.939 6.154 1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.421 6.821 2.890 1.00 0.00 H new ATOM 241 N LYS A 14 -12.522 2.009 0.147 1.00 0.00 N ATOM 242 CA LYS A 14 -11.983 0.686 0.446 1.00 0.00 C ATOM 243 C LYS A 14 -10.528 0.596 -0.010 1.00 0.00 C ATOM 244 O LYS A 14 -10.050 1.459 -0.751 1.00 0.00 O ATOM 245 CB LYS A 14 -12.789 -0.423 -0.225 1.00 0.00 C ATOM 246 CG LYS A 14 -12.768 -0.374 -1.754 1.00 0.00 C ATOM 247 CD LYS A 14 -12.480 -1.720 -2.390 1.00 0.00 C ATOM 248 CE LYS A 14 -13.357 -2.818 -1.940 1.00 0.00 C ATOM 249 NZ LYS A 14 -14.625 -2.850 -2.681 1.00 0.00 N ATOM 0 H LYS A 14 -12.181 2.417 -0.723 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.046 0.548 1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.401 -1.388 0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.823 -0.363 0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -13.730 -0.008 -2.113 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.013 0.343 -2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.571 -1.622 -3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.445 -1.991 -2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.840 -3.769 -2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.562 -2.705 -0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.211 -3.636 -2.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.132 -1.953 -2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.432 -2.984 -3.694 1.00 0.00 H new ATOM 263 N CYS A 15 -9.783 -0.307 0.619 1.00 0.00 N ATOM 264 CA CYS A 15 -8.317 -0.214 0.615 1.00 0.00 C ATOM 265 C CYS A 15 -7.736 -1.236 -0.357 1.00 0.00 C ATOM 266 O CYS A 15 -7.765 -2.443 -0.086 1.00 0.00 O ATOM 267 CB CYS A 15 -7.777 -0.395 2.029 1.00 0.00 C ATOM 268 SG CYS A 15 -6.025 -0.008 2.241 1.00 0.00 S ATOM 0 H CYS A 15 -10.158 -1.104 1.133 1.00 0.00 H new ATOM 0 HA CYS A 15 -8.012 0.775 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.356 0.235 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -7.944 -1.428 2.335 1.00 0.00 H new ATOM 273 N PHE A 16 -6.845 -0.737 -1.221 1.00 0.00 N ATOM 274 CA PHE A 16 -6.190 -1.589 -2.200 1.00 0.00 C ATOM 275 C PHE A 16 -5.125 -2.463 -1.541 1.00 0.00 C ATOM 276 O PHE A 16 -4.564 -3.354 -2.191 1.00 0.00 O ATOM 277 CB PHE A 16 -5.534 -0.802 -3.366 1.00 0.00 C ATOM 278 CG PHE A 16 -6.527 -0.415 -4.424 1.00 0.00 C ATOM 279 CD1 PHE A 16 -6.811 -1.362 -5.411 1.00 0.00 C ATOM 280 CD2 PHE A 16 -7.162 0.826 -4.462 1.00 0.00 C ATOM 281 CE1 PHE A 16 -7.676 -1.067 -6.453 1.00 0.00 C ATOM 282 CE2 PHE A 16 -8.038 1.144 -5.505 1.00 0.00 C ATOM 283 CZ PHE A 16 -8.263 0.198 -6.520 1.00 0.00 C ATOM 0 H PHE A 16 -6.568 0.244 -1.257 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.984 -2.207 -2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -5.058 0.096 -2.972 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.748 -1.410 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.350 -2.337 -5.361 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.976 1.547 -3.680 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -7.894 -1.809 -7.207 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.534 2.103 -5.530 1.00 0.00 H new ATOM 0 HZ PHE A 16 -8.895 0.452 -7.358 1.00 0.00 H new ATOM 293 N ASN A 17 -4.650 -2.023 -0.382 1.00 0.00 N ATOM 294 CA ASN A 17 -3.330 -2.434 0.112 1.00 0.00 C ATOM 295 C ASN A 17 -3.474 -3.627 1.045 1.00 0.00 C ATOM 296 O ASN A 17 -2.874 -4.679 0.833 1.00 0.00 O ATOM 297 CB ASN A 17 -2.605 -1.238 0.731 1.00 0.00 C ATOM 298 CG ASN A 17 -1.153 -1.517 1.057 1.00 0.00 C ATOM 299 OD1 ASN A 17 -0.254 -1.216 0.254 1.00 0.00 O ATOM 300 ND2 ASN A 17 -0.931 -2.286 2.128 1.00 0.00 N ATOM 0 H ASN A 17 -5.152 -1.384 0.235 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.701 -2.770 -0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.659 -0.394 0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.123 -0.940 1.642 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.005 -2.649 2.310 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.697 -2.510 2.763 1.00 0.00 H new ATOM 307 N CYS A 18 -4.372 -3.486 2.021 1.00 0.00 N ATOM 308 CA CYS A 18 -4.780 -4.623 2.838 1.00 0.00 C ATOM 309 C CYS A 18 -5.961 -5.343 2.203 1.00 0.00 C ATOM 310 O CYS A 18 -6.250 -6.497 2.515 1.00 0.00 O ATOM 311 CB CYS A 18 -5.056 -4.214 4.279 1.00 0.00 C ATOM 312 SG CYS A 18 -6.307 -2.928 4.491 1.00 0.00 S ATOM 0 H CYS A 18 -4.825 -2.604 2.261 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.950 -5.328 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.368 -5.097 4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.124 -3.868 4.726 1.00 0.00 H new ATOM 317 N GLY A 19 -6.694 -4.611 1.369 1.00 0.00 N ATOM 318 CA GLY A 19 -7.912 -5.135 0.767 1.00 0.00 C ATOM 319 C GLY A 19 -9.139 -4.636 1.523 1.00 0.00 C ATOM 320 O GLY A 19 -10.237 -4.568 0.969 1.00 0.00 O ATOM 0 H GLY A 19 -6.465 -3.655 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.970 -4.827 -0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.890 -6.225 0.777 1.00 0.00 H new ATOM 324 N LYS A 20 -8.984 -4.507 2.838 1.00 0.00 N ATOM 325 CA LYS A 20 -10.121 -4.278 3.720 1.00 0.00 C ATOM 326 C LYS A 20 -10.705 -2.890 3.485 1.00 0.00 C ATOM 327 O LYS A 20 -10.189 -2.115 2.677 1.00 0.00 O ATOM 328 CB LYS A 20 -9.733 -4.417 5.193 1.00 0.00 C ATOM 329 CG LYS A 20 -10.020 -5.800 5.781 1.00 0.00 C ATOM 330 CD LYS A 20 -9.136 -6.137 6.967 1.00 0.00 C ATOM 331 CE LYS A 20 -7.773 -6.577 6.616 1.00 0.00 C ATOM 332 NZ LYS A 20 -7.399 -7.819 7.305 1.00 0.00 N ATOM 0 H LYS A 20 -8.083 -4.557 3.314 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.867 -5.038 3.487 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.670 -4.200 5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.271 -3.667 5.773 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.065 -5.848 6.089 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.881 -6.554 5.006 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.065 -5.260 7.611 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.618 -6.922 7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.707 -6.727 5.538 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.062 -5.792 6.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.434 -8.092 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.436 -7.670 8.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.062 -8.576 7.041 1.00 0.00 H new ATOM 346 N GLU A 21 -11.896 -2.672 4.036 1.00 0.00 N ATOM 347 CA GLU A 21 -12.672 -1.478 3.726 1.00 0.00 C ATOM 348 C GLU A 21 -12.643 -0.507 4.901 1.00 0.00 C ATOM 349 O GLU A 21 -12.889 -0.892 6.045 1.00 0.00 O ATOM 350 CB GLU A 21 -14.105 -1.930 3.413 1.00 0.00 C ATOM 351 CG GLU A 21 -15.063 -2.306 4.390 1.00 0.00 C ATOM 352 CD GLU A 21 -16.504 -2.039 4.074 1.00 0.00 C ATOM 353 OE1 GLU A 21 -17.235 -2.824 3.495 1.00 0.00 O ATOM 354 OE2 GLU A 21 -16.902 -0.959 4.564 1.00 0.00 O ATOM 0 H GLU A 21 -12.343 -3.306 4.698 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.251 -0.953 2.868 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.559 -1.120 2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -14.012 -2.781 2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.951 -3.373 4.580 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -14.819 -1.790 5.319 1.00 0.00 H new ATOM 361 N GLY A 22 -12.560 0.780 4.574 1.00 0.00 N ATOM 362 CA GLY A 22 -12.766 1.832 5.562 1.00 0.00 C ATOM 363 C GLY A 22 -11.479 2.623 5.774 1.00 0.00 C ATOM 364 O GLY A 22 -11.356 3.382 6.736 1.00 0.00 O ATOM 0 H GLY A 22 -12.352 1.118 3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.561 2.500 5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -13.091 1.394 6.506 1.00 0.00 H new ATOM 368 N HIS A 23 -10.620 2.597 4.759 1.00 0.00 N ATOM 369 CA HIS A 23 -9.488 3.517 4.697 1.00 0.00 C ATOM 370 C HIS A 23 -8.759 3.372 3.369 1.00 0.00 C ATOM 371 O HIS A 23 -8.992 2.432 2.611 1.00 0.00 O ATOM 372 CB HIS A 23 -8.481 3.336 5.860 1.00 0.00 C ATOM 373 CG HIS A 23 -7.831 1.983 5.859 1.00 0.00 C ATOM 374 ND1 HIS A 23 -8.383 0.860 6.421 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.739 1.557 5.171 1.00 0.00 C ATOM 376 CE1 HIS A 23 -7.659 -0.196 6.085 1.00 0.00 C ATOM 377 NE2 HIS A 23 -6.667 0.195 5.316 1.00 0.00 N ATOM 0 H HIS A 23 -10.685 1.952 3.971 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.909 4.518 4.791 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.711 4.104 5.791 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.997 3.486 6.808 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.219 0.842 7.005 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.054 2.177 4.613 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.852 -1.213 6.393 1.00 0.00 H new ATOM 385 N ILE A 24 -7.992 4.406 3.025 1.00 0.00 N ATOM 386 CA ILE A 24 -7.192 4.378 1.808 1.00 0.00 C ATOM 387 C ILE A 24 -5.773 3.913 2.114 1.00 0.00 C ATOM 388 O ILE A 24 -5.356 3.843 3.269 1.00 0.00 O ATOM 389 CB ILE A 24 -7.207 5.791 1.111 1.00 0.00 C ATOM 390 CG1 ILE A 24 -6.617 6.844 2.084 1.00 0.00 C ATOM 391 CG2 ILE A 24 -8.608 6.189 0.599 1.00 0.00 C ATOM 392 CD1 ILE A 24 -6.386 8.239 1.456 1.00 0.00 C ATOM 0 H ILE A 24 -7.910 5.265 3.569 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.628 3.662 1.112 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.582 5.742 0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.289 6.950 2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.668 6.472 2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -8.558 7.171 0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -8.951 5.454 -0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -9.305 6.223 1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.972 8.912 2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.689 8.152 0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.334 8.637 1.095 1.00 0.00 H new ATOM 404 N ALA A 25 -5.043 3.558 1.062 1.00 0.00 N ATOM 405 CA ALA A 25 -3.839 2.728 1.232 1.00 0.00 C ATOM 406 C ALA A 25 -2.673 3.583 1.697 1.00 0.00 C ATOM 407 O ALA A 25 -1.906 3.174 2.579 1.00 0.00 O ATOM 408 CB ALA A 25 -3.543 2.055 -0.112 1.00 0.00 C ATOM 0 H ALA A 25 -5.251 3.821 0.099 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.998 1.965 1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.654 1.431 -0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.391 1.436 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.373 2.818 -0.871 1.00 0.00 H new ATOM 414 N LYS A 26 -2.739 4.871 1.362 1.00 0.00 N ATOM 415 CA LYS A 26 -1.825 5.860 1.912 1.00 0.00 C ATOM 416 C LYS A 26 -1.940 5.917 3.432 1.00 0.00 C ATOM 417 O LYS A 26 -1.083 6.490 4.108 1.00 0.00 O ATOM 418 CB LYS A 26 -2.087 7.257 1.342 1.00 0.00 C ATOM 419 CG LYS A 26 -1.238 7.593 0.116 1.00 0.00 C ATOM 420 CD LYS A 26 -2.043 8.199 -1.018 1.00 0.00 C ATOM 421 CE LYS A 26 -1.280 8.438 -2.258 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.371 9.585 -2.133 1.00 0.00 N ATOM 0 H LYS A 26 -3.422 5.252 0.707 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.819 5.550 1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.141 7.339 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.896 7.998 2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.450 8.288 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.748 6.686 -0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.880 7.538 -1.244 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.466 9.145 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.706 7.546 -2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.972 8.612 -3.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.145 9.718 -3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.921 10.442 -1.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.307 9.409 -1.364 1.00 0.00 H new ATOM 436 N ASN A 27 -3.136 5.591 3.918 1.00 0.00 N ATOM 437 CA ASN A 27 -3.447 5.726 5.333 1.00 0.00 C ATOM 438 C ASN A 27 -3.524 4.354 5.995 1.00 0.00 C ATOM 439 O ASN A 27 -4.360 4.116 6.867 1.00 0.00 O ATOM 440 CB ASN A 27 -4.680 6.599 5.559 1.00 0.00 C ATOM 441 CG ASN A 27 -4.352 8.072 5.711 1.00 0.00 C ATOM 442 OD1 ASN A 27 -3.318 8.546 5.218 1.00 0.00 O ATOM 443 ND2 ASN A 27 -5.246 8.812 6.367 1.00 0.00 N ATOM 0 H ASN A 27 -3.903 5.232 3.350 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.633 6.258 5.826 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.366 6.471 4.721 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.201 6.256 6.453 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.094 9.814 6.481 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.082 8.376 6.755 1.00 0.00 H new ATOM 450 N CYS A 28 -2.741 3.422 5.464 1.00 0.00 N ATOM 451 CA CYS A 28 -2.907 2.008 5.809 1.00 0.00 C ATOM 452 C CYS A 28 -1.997 1.649 6.977 1.00 0.00 C ATOM 453 O CYS A 28 -0.787 1.486 6.811 1.00 0.00 O ATOM 454 CB CYS A 28 -2.643 1.139 4.581 1.00 0.00 C ATOM 455 SG CYS A 28 -3.090 -0.599 4.757 1.00 0.00 S ATOM 0 H CYS A 28 -1.991 3.613 4.799 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.933 1.821 6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.193 1.555 3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.583 1.201 4.333 1.00 0.00 H new ATOM 460 N ARG A 29 -2.624 1.291 8.096 1.00 0.00 N ATOM 461 CA ARG A 29 -1.903 0.751 9.237 1.00 0.00 C ATOM 462 C ARG A 29 -2.089 -0.766 9.313 1.00 0.00 C ATOM 463 O ARG A 29 -1.880 -1.364 10.377 1.00 0.00 O ATOM 464 CB ARG A 29 -2.361 1.388 10.555 1.00 0.00 C ATOM 465 CG ARG A 29 -1.560 2.610 10.982 1.00 0.00 C ATOM 466 CD ARG A 29 -0.617 2.289 12.092 1.00 0.00 C ATOM 467 NE ARG A 29 -1.286 2.245 13.384 1.00 0.00 N ATOM 468 CZ ARG A 29 -1.604 3.338 14.081 1.00 0.00 C ATOM 469 NH1 ARG A 29 -1.507 4.553 13.551 1.00 0.00 N ATOM 470 NH2 ARG A 29 -2.081 3.204 15.319 1.00 0.00 N ATOM 0 H ARG A 29 -3.632 1.367 8.233 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.848 0.987 9.094 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.409 1.672 10.461 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.304 0.639 11.344 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.001 2.995 10.129 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.241 3.399 11.300 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.143 1.327 11.897 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.176 3.036 12.120 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.524 1.334 13.776 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.183 4.666 12.590 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.756 5.372 14.105 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.199 2.275 15.722 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.328 4.031 15.863 1.00 0.00 H new ATOM 484 N ALA A 30 -2.050 -1.387 8.145 1.00 0.00 N ATOM 485 CA ALA A 30 -1.874 -2.832 8.024 1.00 0.00 C ATOM 486 C ALA A 30 -0.586 -3.281 8.696 1.00 0.00 C ATOM 487 O ALA A 30 0.440 -2.603 8.579 1.00 0.00 O ATOM 488 CB ALA A 30 -1.841 -3.158 6.518 1.00 0.00 C ATOM 0 H ALA A 30 -2.139 -0.906 7.250 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.691 -3.359 8.518 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.710 -4.231 6.381 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.778 -2.845 6.057 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.011 -2.629 6.049 1.00 0.00 H new ATOM 494 N PRO A 31 -0.562 -4.520 9.227 1.00 0.00 N ATOM 495 CA PRO A 31 0.712 -5.223 9.374 1.00 0.00 C ATOM 496 C PRO A 31 1.121 -5.814 8.032 1.00 0.00 C ATOM 497 O PRO A 31 1.119 -7.036 7.853 1.00 0.00 O ATOM 498 CB PRO A 31 0.320 -6.114 10.544 1.00 0.00 C ATOM 499 CG PRO A 31 -1.176 -6.350 10.393 1.00 0.00 C ATOM 500 CD PRO A 31 -1.738 -5.350 9.433 1.00 0.00 C ATOM 0 HA PRO A 31 1.637 -4.693 9.603 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.870 -7.055 10.522 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.547 -5.634 11.496 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.362 -7.362 10.033 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -1.670 -6.260 11.361 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.092 -5.810 8.510 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.575 -4.792 9.853 1.00 0.00 H new ATOM 508 N ARG A 32 1.705 -4.970 7.184 1.00 0.00 N ATOM 509 CA ARG A 32 2.484 -5.445 6.044 1.00 0.00 C ATOM 510 C ARG A 32 1.608 -6.270 5.108 1.00 0.00 C ATOM 511 O ARG A 32 0.380 -6.238 5.197 1.00 0.00 O ATOM 512 CB ARG A 32 3.692 -6.276 6.495 1.00 0.00 C ATOM 513 CG ARG A 32 4.705 -5.515 7.339 1.00 0.00 C ATOM 514 CD ARG A 32 5.895 -6.353 7.660 1.00 0.00 C ATOM 515 NE ARG A 32 6.877 -5.630 8.455 1.00 0.00 N ATOM 516 CZ ARG A 32 8.192 -5.837 8.358 1.00 0.00 C ATOM 517 NH1 ARG A 32 8.686 -6.861 7.669 1.00 0.00 N ATOM 518 NH2 ARG A 32 9.028 -5.032 9.015 1.00 0.00 N ATOM 0 H ARG A 32 1.653 -3.955 7.265 1.00 0.00 H new ATOM 0 HA ARG A 32 2.855 -4.569 5.511 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.334 -7.133 7.065 1.00 0.00 H new ATOM 0 HB3 ARG A 32 4.196 -6.669 5.612 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.024 -4.619 6.806 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.233 -5.184 8.264 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.575 -7.243 8.202 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.359 -6.693 6.734 1.00 0.00 H new ATOM 0 HE ARG A 32 6.544 -4.931 9.119 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.056 -7.511 7.199 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.695 -6.997 7.610 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.660 -4.269 9.583 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.035 -5.179 8.949 1.00 0.00 H new ATOM 532 N LYS A 33 2.244 -6.840 4.088 1.00 0.00 N ATOM 533 CA LYS A 33 1.516 -7.450 2.981 1.00 0.00 C ATOM 534 C LYS A 33 2.490 -8.120 2.016 1.00 0.00 C ATOM 535 O LYS A 33 3.605 -8.482 2.399 1.00 0.00 O ATOM 536 CB LYS A 33 0.681 -6.422 2.216 1.00 0.00 C ATOM 537 CG LYS A 33 -0.698 -6.933 1.794 1.00 0.00 C ATOM 538 CD LYS A 33 -1.763 -6.718 2.852 1.00 0.00 C ATOM 539 CE LYS A 33 -2.938 -7.602 2.734 1.00 0.00 C ATOM 540 NZ LYS A 33 -2.644 -8.973 3.172 1.00 0.00 N ATOM 0 H LYS A 33 3.259 -6.892 4.006 1.00 0.00 H new ATOM 0 HA LYS A 33 0.842 -8.193 3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.554 -5.536 2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.230 -6.112 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.000 -6.429 0.876 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.630 -7.997 1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.314 -6.863 3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.099 -5.682 2.805 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.756 -7.199 3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.277 -7.618 1.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.523 -9.529 3.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.967 -9.410 2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.234 -8.952 4.127 1.00 0.00 H new ATOM 554 N ARG A 34 1.968 -8.501 0.854 1.00 0.00 N ATOM 555 CA ARG A 34 2.710 -9.342 -0.076 1.00 0.00 C ATOM 556 C ARG A 34 3.967 -8.628 -0.553 1.00 0.00 C ATOM 557 O ARG A 34 3.961 -7.919 -1.556 1.00 0.00 O ATOM 558 CB ARG A 34 1.850 -9.747 -1.281 1.00 0.00 C ATOM 559 CG ARG A 34 1.901 -11.228 -1.626 1.00 0.00 C ATOM 560 CD ARG A 34 0.537 -11.809 -1.780 1.00 0.00 C ATOM 561 NE ARG A 34 0.251 -12.179 -3.159 1.00 0.00 N ATOM 562 CZ ARG A 34 0.673 -13.317 -3.714 1.00 0.00 C ATOM 563 NH1 ARG A 34 1.214 -14.287 -2.984 1.00 0.00 N ATOM 564 NH2 ARG A 34 0.494 -13.509 -5.022 1.00 0.00 N ATOM 0 H ARG A 34 1.035 -8.240 0.535 1.00 0.00 H new ATOM 0 HA ARG A 34 2.993 -10.249 0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.815 -9.469 -1.082 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.172 -9.174 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.461 -11.366 -2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.438 -11.765 -0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.444 -12.688 -1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.205 -11.087 -1.438 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.299 -11.537 -3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.314 -14.171 -1.976 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.529 -15.148 -3.432 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.039 -12.791 -5.585 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.812 -14.374 -5.459 1.00 0.00 H new ATOM 578 N GLY A 35 5.029 -8.753 0.241 1.00 0.00 N ATOM 579 CA GLY A 35 6.315 -8.173 -0.118 1.00 0.00 C ATOM 580 C GLY A 35 7.429 -9.199 0.059 1.00 0.00 C ATOM 581 O GLY A 35 7.230 -10.393 -0.165 1.00 0.00 O ATOM 0 H GLY A 35 5.022 -9.249 1.132 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.290 -7.829 -1.152 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.514 -7.300 0.504 1.00 0.00 H new ATOM 585 N CYS A 36 8.484 -8.766 0.752 1.00 0.00 N ATOM 586 CA CYS A 36 9.596 -9.649 1.067 1.00 0.00 C ATOM 587 C CYS A 36 9.960 -9.544 2.546 1.00 0.00 C ATOM 588 O CYS A 36 10.544 -8.547 2.979 1.00 0.00 O ATOM 589 CB CYS A 36 10.803 -9.360 0.175 1.00 0.00 C ATOM 590 SG CYS A 36 12.042 -10.678 0.153 1.00 0.00 S ATOM 0 H CYS A 36 8.587 -7.813 1.102 1.00 0.00 H new ATOM 0 HA CYS A 36 9.284 -10.674 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 36 10.455 -9.187 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 36 11.276 -8.437 0.511 1.00 0.00 H new ATOM 595 N TRP A 37 9.969 -10.710 3.200 1.00 0.00 N ATOM 596 CA TRP A 37 10.318 -10.773 4.613 1.00 0.00 C ATOM 597 C TRP A 37 11.785 -11.151 4.787 1.00 0.00 C ATOM 598 O TRP A 37 12.215 -11.531 5.878 1.00 0.00 O ATOM 599 CB TRP A 37 9.380 -11.714 5.373 1.00 0.00 C ATOM 600 CG TRP A 37 8.147 -11.074 5.905 1.00 0.00 C ATOM 601 CD1 TRP A 37 7.984 -9.773 6.298 1.00 0.00 C ATOM 602 CD2 TRP A 37 6.862 -11.698 6.063 1.00 0.00 C ATOM 603 NE1 TRP A 37 6.683 -9.548 6.682 1.00 0.00 N ATOM 604 CE2 TRP A 37 5.977 -10.711 6.551 1.00 0.00 C ATOM 605 CE3 TRP A 37 6.391 -12.986 5.833 1.00 0.00 C ATOM 606 CZ2 TRP A 37 4.639 -10.977 6.807 1.00 0.00 C ATOM 607 CZ3 TRP A 37 5.062 -13.253 6.091 1.00 0.00 C ATOM 608 CH2 TRP A 37 4.199 -12.270 6.569 1.00 0.00 C ATOM 0 H TRP A 37 9.741 -11.609 2.776 1.00 0.00 H new ATOM 0 HA TRP A 37 10.185 -9.782 5.047 1.00 0.00 H new ATOM 0 HB2 TRP A 37 9.091 -12.529 4.710 1.00 0.00 H new ATOM 0 HB3 TRP A 37 9.929 -12.158 6.204 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.766 -9.029 6.305 1.00 0.00 H new ATOM 0 HE1 TRP A 37 6.306 -8.659 7.011 1.00 0.00 H new ATOM 0 HE3 TRP A 37 7.049 -13.758 5.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 3.971 -10.212 7.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 4.682 -14.249 5.918 1.00 0.00 H new ATOM 0 HH2 TRP A 37 3.166 -12.520 6.758 1.00 0.00 H new ATOM 619 N LYS A 38 12.587 -10.730 3.809 1.00 0.00 N ATOM 620 CA LYS A 38 14.029 -10.941 3.868 1.00 0.00 C ATOM 621 C LYS A 38 14.755 -9.599 3.792 1.00 0.00 C ATOM 622 O LYS A 38 15.198 -9.063 4.807 1.00 0.00 O ATOM 623 CB LYS A 38 14.510 -11.827 2.714 1.00 0.00 C ATOM 624 CG LYS A 38 16.011 -12.101 2.721 1.00 0.00 C ATOM 625 CD LYS A 38 16.353 -13.558 2.970 1.00 0.00 C ATOM 626 CE LYS A 38 16.943 -13.837 4.292 1.00 0.00 C ATOM 627 NZ LYS A 38 15.966 -13.678 5.377 1.00 0.00 N ATOM 0 H LYS A 38 12.263 -10.244 2.973 1.00 0.00 H new ATOM 0 HA LYS A 38 14.252 -11.439 4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.978 -12.778 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.243 -11.352 1.770 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.434 -11.794 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.482 -11.488 3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.447 -14.153 2.859 1.00 0.00 H new ATOM 0 HD3 LYS A 38 17.049 -13.890 2.200 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.337 -14.853 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.785 -13.166 4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.312 -14.163 6.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.837 -12.667 5.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.056 -14.091 5.088 1.00 0.00 H new ATOM 641 N CYS A 39 14.561 -8.928 2.655 1.00 0.00 N ATOM 642 CA CYS A 39 15.112 -7.596 2.458 1.00 0.00 C ATOM 643 C CYS A 39 14.162 -6.536 3.001 1.00 0.00 C ATOM 644 O CYS A 39 14.582 -5.457 3.417 1.00 0.00 O ATOM 645 CB CYS A 39 15.459 -7.347 0.992 1.00 0.00 C ATOM 646 SG CYS A 39 14.098 -7.616 -0.167 1.00 0.00 S ATOM 0 H CYS A 39 14.028 -9.287 1.863 1.00 0.00 H new ATOM 0 HA CYS A 39 16.043 -7.528 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 39 15.810 -6.321 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 39 16.288 -7.998 0.714 1.00 0.00 H new ATOM 651 N GLY A 40 12.910 -6.947 3.199 1.00 0.00 N ATOM 652 CA GLY A 40 11.890 -6.040 3.708 1.00 0.00 C ATOM 653 C GLY A 40 11.464 -5.054 2.627 1.00 0.00 C ATOM 654 O GLY A 40 10.866 -4.017 2.912 1.00 0.00 O ATOM 0 H GLY A 40 12.582 -7.895 3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.026 -6.610 4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.275 -5.498 4.571 1.00 0.00 H new ATOM 658 N LYS A 41 11.533 -5.524 1.380 1.00 0.00 N ATOM 659 CA LYS A 41 11.157 -4.694 0.242 1.00 0.00 C ATOM 660 C LYS A 41 10.196 -5.450 -0.668 1.00 0.00 C ATOM 661 O LYS A 41 9.769 -6.562 -0.354 1.00 0.00 O ATOM 662 CB LYS A 41 12.379 -4.255 -0.566 1.00 0.00 C ATOM 663 CG LYS A 41 12.876 -2.849 -0.222 1.00 0.00 C ATOM 664 CD LYS A 41 14.317 -2.826 0.250 1.00 0.00 C ATOM 665 CE LYS A 41 14.488 -2.829 1.715 1.00 0.00 C ATOM 666 NZ LYS A 41 14.237 -1.506 2.303 1.00 0.00 N ATOM 0 H LYS A 41 11.843 -6.465 1.137 1.00 0.00 H new ATOM 0 HA LYS A 41 10.669 -3.803 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.188 -4.967 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.134 -4.294 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.777 -2.210 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.239 -2.425 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.834 -3.692 -0.164 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.804 -1.940 -0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.808 -3.557 2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.501 -3.148 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.368 -1.554 3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.902 -0.815 1.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.262 -1.211 2.091 1.00 0.00 H new ATOM 680 N GLU A 42 9.705 -4.747 -1.685 1.00 0.00 N ATOM 681 CA GLU A 42 8.631 -5.267 -2.522 1.00 0.00 C ATOM 682 C GLU A 42 9.153 -5.588 -3.918 1.00 0.00 C ATOM 683 O GLU A 42 10.014 -4.887 -4.450 1.00 0.00 O ATOM 684 CB GLU A 42 7.528 -4.201 -2.570 1.00 0.00 C ATOM 685 CG GLU A 42 6.138 -4.482 -2.607 1.00 0.00 C ATOM 686 CD GLU A 42 5.201 -3.327 -2.412 1.00 0.00 C ATOM 687 OE1 GLU A 42 5.224 -2.583 -1.447 1.00 0.00 O ATOM 688 OE2 GLU A 42 4.325 -3.275 -3.303 1.00 0.00 O ATOM 0 H GLU A 42 10.034 -3.818 -1.948 1.00 0.00 H new ATOM 0 HA GLU A 42 8.233 -6.195 -2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.684 -3.566 -1.698 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.736 -3.591 -3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.912 -4.942 -3.569 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.923 -5.225 -1.839 1.00 0.00 H new ATOM 695 N GLY A 43 8.462 -6.510 -4.583 1.00 0.00 N ATOM 696 CA GLY A 43 8.761 -6.837 -5.968 1.00 0.00 C ATOM 697 C GLY A 43 9.488 -8.175 -6.060 1.00 0.00 C ATOM 698 O GLY A 43 10.017 -8.532 -7.115 1.00 0.00 O ATOM 0 H GLY A 43 7.691 -7.043 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.837 -6.879 -6.545 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.376 -6.052 -6.408 1.00 0.00 H new ATOM 702 N HIS A 44 9.302 -8.997 -5.031 1.00 0.00 N ATOM 703 CA HIS A 44 9.707 -10.398 -5.092 1.00 0.00 C ATOM 704 C HIS A 44 9.382 -11.099 -3.780 1.00 0.00 C ATOM 705 O HIS A 44 9.121 -10.461 -2.762 1.00 0.00 O ATOM 706 CB HIS A 44 11.212 -10.592 -5.412 1.00 0.00 C ATOM 707 CG HIS A 44 12.105 -9.989 -4.371 1.00 0.00 C ATOM 708 ND1 HIS A 44 12.572 -8.700 -4.406 1.00 0.00 N ATOM 709 CD2 HIS A 44 12.539 -10.514 -3.198 1.00 0.00 C ATOM 710 CE1 HIS A 44 13.255 -8.456 -3.298 1.00 0.00 C ATOM 711 NE2 HIS A 44 13.218 -9.526 -2.533 1.00 0.00 N ATOM 0 H HIS A 44 8.875 -8.718 -4.148 1.00 0.00 H new ATOM 0 HA HIS A 44 9.142 -10.839 -5.913 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.427 -11.657 -5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.435 -10.144 -6.380 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.418 -8.035 -5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 44 12.379 -11.524 -2.852 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.759 -7.531 -3.061 1.00 0.00 H new ATOM 719 N GLN A 45 9.304 -12.426 -3.846 1.00 0.00 N ATOM 720 CA GLN A 45 8.866 -13.217 -2.705 1.00 0.00 C ATOM 721 C GLN A 45 10.060 -13.885 -2.031 1.00 0.00 C ATOM 722 O GLN A 45 11.156 -13.933 -2.590 1.00 0.00 O ATOM 723 CB GLN A 45 7.795 -14.247 -3.075 1.00 0.00 C ATOM 724 CG GLN A 45 6.390 -13.834 -2.681 1.00 0.00 C ATOM 725 CD GLN A 45 5.823 -14.664 -1.556 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.920 -15.888 -1.536 1.00 0.00 O ATOM 727 NE2 GLN A 45 5.148 -13.980 -0.634 1.00 0.00 N ATOM 0 H GLN A 45 9.538 -12.972 -4.675 1.00 0.00 H new ATOM 0 HA GLN A 45 8.401 -12.530 -1.998 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.825 -14.419 -4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.034 -15.195 -2.594 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.396 -12.785 -2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.737 -13.915 -3.550 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.094 -12.963 -0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.685 -14.473 0.129 1.00 0.00 H new ATOM 736 N MET A 46 9.889 -14.201 -0.750 1.00 0.00 N ATOM 737 CA MET A 46 11.015 -14.565 0.103 1.00 0.00 C ATOM 738 C MET A 46 11.544 -15.944 -0.276 1.00 0.00 C ATOM 739 O MET A 46 12.749 -16.127 -0.461 1.00 0.00 O ATOM 740 CB MET A 46 10.626 -14.488 1.578 1.00 0.00 C ATOM 741 CG MET A 46 11.758 -14.007 2.431 1.00 0.00 C ATOM 742 SD MET A 46 12.927 -15.380 2.722 1.00 0.00 S ATOM 743 CE MET A 46 11.841 -16.540 3.571 1.00 0.00 C ATOM 0 H MET A 46 8.983 -14.212 -0.281 1.00 0.00 H new ATOM 0 HA MET A 46 11.821 -13.848 -0.054 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.774 -13.818 1.694 1.00 0.00 H new ATOM 0 HB3 MET A 46 10.306 -15.472 1.921 1.00 0.00 H new ATOM 0 HG2 MET A 46 12.269 -13.178 1.942 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.378 -13.632 3.381 1.00 0.00 H new ATOM 0 HE1 MET A 46 12.385 -17.019 4.385 1.00 0.00 H new ATOM 0 HE2 MET A 46 10.982 -16.005 3.975 1.00 0.00 H new ATOM 0 HE3 MET A 46 11.498 -17.299 2.868 1.00 0.00 H new ATOM 753 N LYS A 47 10.618 -16.830 -0.632 1.00 0.00 N ATOM 754 CA LYS A 47 10.976 -18.111 -1.225 1.00 0.00 C ATOM 755 C LYS A 47 11.714 -17.897 -2.545 1.00 0.00 C ATOM 756 O LYS A 47 12.627 -18.652 -2.884 1.00 0.00 O ATOM 757 CB LYS A 47 9.746 -18.984 -1.483 1.00 0.00 C ATOM 758 CG LYS A 47 10.054 -20.479 -1.572 1.00 0.00 C ATOM 759 CD LYS A 47 10.419 -20.928 -2.974 1.00 0.00 C ATOM 760 CE LYS A 47 9.269 -21.228 -3.847 1.00 0.00 C ATOM 761 NZ LYS A 47 9.377 -20.561 -5.151 1.00 0.00 N ATOM 0 H LYS A 47 9.615 -16.683 -0.519 1.00 0.00 H new ATOM 0 HA LYS A 47 11.622 -18.623 -0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.022 -18.819 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.274 -18.664 -2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.875 -20.716 -0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.187 -21.044 -1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 47 11.021 -20.150 -3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.046 -21.817 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.199 -22.305 -3.996 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.349 -20.914 -3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.548 -20.799 -5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.418 -19.531 -5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.241 -20.880 -5.633 1.00 0.00 H new ATOM 775 N ASP A 48 11.555 -16.686 -3.081 1.00 0.00 N ATOM 776 CA ASP A 48 12.258 -16.296 -4.293 1.00 0.00 C ATOM 777 C ASP A 48 13.596 -15.646 -3.947 1.00 0.00 C ATOM 778 O ASP A 48 14.484 -15.549 -4.796 1.00 0.00 O ATOM 779 CB ASP A 48 11.377 -15.455 -5.213 1.00 0.00 C ATOM 780 CG ASP A 48 9.947 -15.955 -5.297 1.00 0.00 C ATOM 781 OD1 ASP A 48 9.656 -17.105 -4.937 1.00 0.00 O ATOM 782 OD2 ASP A 48 9.120 -15.179 -5.823 1.00 0.00 O ATOM 0 H ASP A 48 10.947 -15.965 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 48 12.491 -17.191 -4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 48 11.374 -14.424 -4.859 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.811 -15.447 -6.213 1.00 0.00 H new ATOM 787 N CYS A 49 13.623 -14.974 -2.798 1.00 0.00 N ATOM 788 CA CYS A 49 14.694 -14.035 -2.489 1.00 0.00 C ATOM 789 C CYS A 49 15.999 -14.785 -2.230 1.00 0.00 C ATOM 790 O CYS A 49 16.086 -15.587 -1.297 1.00 0.00 O ATOM 791 CB CYS A 49 14.324 -13.136 -1.312 1.00 0.00 C ATOM 792 SG CYS A 49 15.359 -11.657 -1.155 1.00 0.00 S ATOM 0 H CYS A 49 12.916 -15.063 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 49 14.840 -13.387 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.284 -12.829 -1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.394 -13.715 -0.391 1.00 0.00 H new ATOM 797 N THR A 50 17.066 -14.295 -2.856 1.00 0.00 N ATOM 798 CA THR A 50 18.420 -14.687 -2.484 1.00 0.00 C ATOM 799 C THR A 50 19.410 -13.588 -2.848 1.00 0.00 C ATOM 800 O THR A 50 20.540 -13.850 -3.256 1.00 0.00 O ATOM 801 CB THR A 50 18.831 -16.063 -3.158 1.00 0.00 C ATOM 802 OG1 THR A 50 17.590 -16.825 -3.304 1.00 0.00 O ATOM 803 CG2 THR A 50 19.893 -16.838 -2.381 1.00 0.00 C ATOM 0 H THR A 50 17.018 -13.625 -3.624 1.00 0.00 H new ATOM 0 HA THR A 50 18.443 -14.832 -1.404 1.00 0.00 H new ATOM 0 HB THR A 50 19.306 -15.877 -4.121 1.00 0.00 H new ATOM 0 HG1 THR A 50 17.785 -17.691 -3.720 1.00 0.00 H new ATOM 0 HG21 THR A 50 20.121 -17.767 -2.904 1.00 0.00 H new ATOM 0 HG22 THR A 50 20.797 -16.235 -2.301 1.00 0.00 H new ATOM 0 HG23 THR A 50 19.519 -17.066 -1.383 1.00 0.00 H new ATOM 811 N GLU A 51 18.944 -12.342 -2.763 1.00 0.00 N ATOM 812 CA GLU A 51 19.660 -11.226 -3.372 1.00 0.00 C ATOM 813 C GLU A 51 19.613 -10.003 -2.465 1.00 0.00 C ATOM 814 O GLU A 51 18.768 -9.121 -2.623 1.00 0.00 O ATOM 815 CB GLU A 51 19.002 -10.948 -4.729 1.00 0.00 C ATOM 816 CG GLU A 51 19.597 -10.197 -5.776 1.00 0.00 C ATOM 817 CD GLU A 51 21.094 -10.114 -5.794 1.00 0.00 C ATOM 818 OE1 GLU A 51 21.613 -11.080 -6.395 1.00 0.00 O ATOM 819 OE2 GLU A 51 21.739 -9.255 -5.218 1.00 0.00 O ATOM 0 H GLU A 51 18.082 -12.083 -2.283 1.00 0.00 H new ATOM 0 HA GLU A 51 20.713 -11.469 -3.514 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.766 -11.923 -5.155 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.053 -10.458 -4.509 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.271 -10.623 -6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.203 -9.182 -5.730 1.00 0.00 H new ATOM 826 N ARG A 52 20.624 -9.879 -1.607 1.00 0.00 N ATOM 827 CA ARG A 52 20.927 -8.601 -0.966 1.00 0.00 C ATOM 828 C ARG A 52 19.746 -8.130 -0.128 1.00 0.00 C ATOM 829 O ARG A 52 18.737 -8.829 -0.008 1.00 0.00 O ATOM 830 CB ARG A 52 21.297 -7.530 -2.001 1.00 0.00 C ATOM 831 CG ARG A 52 22.543 -6.725 -1.661 1.00 0.00 C ATOM 832 CD ARG A 52 23.533 -6.739 -2.776 1.00 0.00 C ATOM 833 NE ARG A 52 23.632 -5.445 -3.437 1.00 0.00 N ATOM 834 CZ ARG A 52 23.982 -4.325 -2.801 1.00 0.00 C ATOM 835 NH1 ARG A 52 24.464 -4.349 -1.563 1.00 0.00 N ATOM 836 NH2 ARG A 52 23.900 -3.159 -3.444 1.00 0.00 N ATOM 0 H ARG A 52 21.244 -10.644 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 52 21.787 -8.755 -0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 52 21.444 -8.013 -2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 52 20.457 -6.845 -2.112 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.261 -5.696 -1.438 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.004 -7.131 -0.761 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.511 -7.023 -2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 52 23.247 -7.497 -3.505 1.00 0.00 H new ATOM 0 HE ARG A 52 23.424 -5.392 -4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 52 24.574 -5.238 -1.076 1.00 0.00 H new ATOM 0 HH12 ARG A 52 24.724 -3.478 -1.100 1.00 0.00 H new ATOM 0 HH21 ARG A 52 23.573 -3.131 -4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 52 24.164 -2.295 -2.970 1.00 0.00 H new ATOM 850 N GLN A 53 19.788 -6.857 0.258 1.00 0.00 N ATOM 851 CA GLN A 53 18.627 -6.195 0.839 1.00 0.00 C ATOM 852 C GLN A 53 17.891 -5.385 -0.224 1.00 0.00 C ATOM 853 O GLN A 53 17.222 -4.397 0.087 1.00 0.00 O ATOM 854 CB GLN A 53 18.989 -5.326 2.046 1.00 0.00 C ATOM 855 CG GLN A 53 20.019 -4.255 1.741 1.00 0.00 C ATOM 856 CD GLN A 53 19.693 -2.924 2.372 1.00 0.00 C ATOM 857 OE1 GLN A 53 19.904 -2.699 3.561 1.00 0.00 O ATOM 858 NE2 GLN A 53 19.267 -1.987 1.528 1.00 0.00 N ATOM 0 H GLN A 53 20.615 -6.265 0.178 1.00 0.00 H new ATOM 0 HA GLN A 53 17.961 -6.974 1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.084 -4.850 2.424 1.00 0.00 H new ATOM 0 HB3 GLN A 53 19.369 -5.966 2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 53 20.996 -4.588 2.093 1.00 0.00 H new ATOM 0 HG3 GLN A 53 20.095 -4.129 0.661 1.00 0.00 H new ATOM 0 HE21 GLN A 53 19.105 -2.219 0.548 1.00 0.00 H new ATOM 0 HE22 GLN A 53 19.103 -1.037 1.861 1.00 0.00 H new ATOM 867 N ALA A 54 17.729 -6.013 -1.391 1.00 0.00 N ATOM 868 CA ALA A 54 16.966 -5.416 -2.476 1.00 0.00 C ATOM 869 C ALA A 54 17.614 -4.107 -2.923 1.00 0.00 C ATOM 870 O ALA A 54 18.597 -3.657 -2.332 1.00 0.00 O ATOM 871 CB ALA A 54 15.519 -5.192 -2.050 1.00 0.00 C ATOM 0 H ALA A 54 18.117 -6.932 -1.603 1.00 0.00 H new ATOM 0 HA ALA A 54 16.966 -6.102 -3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 54 14.962 -4.745 -2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 54 15.067 -6.147 -1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 54 15.492 -4.524 -1.189 1.00 0.00 H new ATOM 877 N ASN A 55 17.214 -3.652 -4.108 1.00 0.00 N ATOM 878 CA ASN A 55 17.918 -2.572 -4.788 1.00 0.00 C ATOM 879 C ASN A 55 17.021 -1.343 -4.899 1.00 0.00 C ATOM 880 O ASN A 55 16.801 -0.653 -3.891 1.00 0.00 O ATOM 881 CB ASN A 55 18.511 -3.036 -6.116 1.00 0.00 C ATOM 882 CG ASN A 55 19.183 -1.922 -6.896 1.00 0.00 C ATOM 883 OD1 ASN A 55 18.743 -1.568 -8.000 1.00 0.00 O ATOM 884 ND2 ASN A 55 20.287 -1.407 -6.358 1.00 0.00 N ATOM 885 OXT ASN A 55 16.358 -1.161 -5.931 1.00 0.00 O ATOM 0 H ASN A 55 16.407 -4.015 -4.615 1.00 0.00 H new ATOM 0 HA ASN A 55 18.777 -2.271 -4.189 1.00 0.00 H new ATOM 0 HB2 ASN A 55 19.238 -3.826 -5.925 1.00 0.00 H new ATOM 0 HB3 ASN A 55 17.720 -3.471 -6.727 1.00 0.00 H new ATOM 0 HD21 ASN A 55 20.810 -0.688 -6.858 1.00 0.00 H new ATOM 0 HD22 ASN A 55 20.609 -1.731 -5.446 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -5.319 -0.865 4.261 1.00 0.00 ZN HETATM 894 ZN ZN A 57 14.005 -9.849 -0.712 1.00 0.00 ZN