USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 459 hydrogens (18 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Set 1.1: A 41 LYS NZ :NH3+ -178:sc= 0.98 (180deg=0) USER MOD Set 1.2: A 53 GLN : amide:sc= 0.846 K(o=1.8,f=-2.4) USER MOD Set 2.1: A 17 ASN : amide:sc= 0.722 K(o=1.3,f=-0.24) USER MOD Set 2.2: A 33 LYS NZ :NH3+ -121:sc= 0.622 (180deg=0.343) USER MOD Set 3.1: A 9 GLN : amide:sc= 1.15 K(o=2.2,f=-0.06) USER MOD Set 3.2: A 103 1HF O4 : rot -70:sc= 1.03 USER MOD Single : A 1 ILE N :NH3+ -171:sc= 0.652 (180deg=0.57) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0757 X(o=-0.076,f=-0.076) USER MOD Single : A 8 ASN : amide:sc= -0.0447 K(o=-0.045,f=-2.3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -120:sc= 0.763 USER MOD Single : A 14 LYS NZ :NH3+ -108:sc= 0.666 (180deg=0.126) 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 X(o=0,f=-0.41) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 178:sc= 0.907 (180deg=0.905) USER MOD Single : A 45 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.4) USER MOD Single : A 46 MET CE :methyl -175:sc= -0.181 (180deg=-0.224) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0511 USER MOD Single : A 55 ASN : amide:sc= 1.23 K(o=1.2,f=-2.5!) USER MOD Single : A 104 1HF O4 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -14.478 -12.996 15.657 1.00 0.00 N ATOM 2 CA ILE A 1 -13.673 -13.636 16.736 1.00 0.00 C ATOM 3 C ILE A 1 -13.142 -12.588 17.723 1.00 0.00 C ATOM 4 O ILE A 1 -13.008 -11.417 17.365 1.00 0.00 O ATOM 5 CB ILE A 1 -12.531 -14.540 16.205 1.00 0.00 C ATOM 6 CG1 ILE A 1 -11.479 -13.781 15.367 1.00 0.00 C ATOM 7 CG2 ILE A 1 -13.124 -15.736 15.434 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.241 -14.600 14.966 1.00 0.00 C ATOM 0 H1 ILE A 1 -14.950 -13.732 15.093 1.00 0.00 H new ATOM 0 H2 ILE A 1 -15.194 -12.372 16.081 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.853 -12.437 15.042 1.00 0.00 H new ATOM 0 HA ILE A 1 -14.354 -14.301 17.267 1.00 0.00 H new ATOM 0 HB ILE A 1 -11.985 -14.910 17.073 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -11.959 -13.412 14.461 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -11.150 -12.909 15.932 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -12.316 -16.367 15.064 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -13.763 -16.317 16.099 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -13.713 -15.371 14.593 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -9.566 -13.976 14.381 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.729 -14.948 15.863 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.550 -15.458 14.369 1.00 0.00 H new ATOM 22 N GLN A 2 -12.830 -12.994 18.959 1.00 0.00 N ATOM 23 CA GLN A 2 -12.208 -12.116 19.962 1.00 0.00 C ATOM 24 C GLN A 2 -10.732 -11.833 19.628 1.00 0.00 C ATOM 25 O GLN A 2 -10.059 -12.635 18.979 1.00 0.00 O ATOM 26 CB GLN A 2 -12.344 -12.722 21.370 1.00 0.00 C ATOM 27 CG GLN A 2 -13.794 -12.730 21.880 1.00 0.00 C ATOM 28 CD GLN A 2 -13.891 -13.278 23.306 1.00 0.00 C ATOM 29 OE1 GLN A 2 -13.571 -12.611 24.282 1.00 0.00 O ATOM 30 NE2 GLN A 2 -14.294 -14.521 23.488 1.00 0.00 N ATOM 0 H GLN A 2 -13.001 -13.942 19.294 1.00 0.00 H new ATOM 0 HA GLN A 2 -12.737 -11.163 19.943 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.962 -13.743 21.359 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.723 -12.157 22.065 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -14.195 -11.717 21.852 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -14.410 -13.335 21.215 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.565 -15.092 22.687 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -14.335 -14.911 24.430 1.00 0.00 H new ATOM 39 N LYS A 3 -10.215 -10.693 20.101 1.00 0.00 N ATOM 40 CA LYS A 3 -8.840 -10.236 19.831 1.00 0.00 C ATOM 41 C LYS A 3 -7.749 -11.112 20.490 1.00 0.00 C ATOM 42 O LYS A 3 -6.621 -11.182 19.989 1.00 0.00 O ATOM 43 CB LYS A 3 -8.754 -8.761 20.273 1.00 0.00 C ATOM 44 CG LYS A 3 -7.471 -8.062 19.794 1.00 0.00 C ATOM 45 CD LYS A 3 -7.488 -6.570 20.161 1.00 0.00 C ATOM 46 CE LYS A 3 -6.207 -5.839 19.726 1.00 0.00 C ATOM 47 NZ LYS A 3 -6.091 -5.712 18.248 1.00 0.00 N ATOM 0 H LYS A 3 -10.744 -10.051 20.691 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.636 -10.331 18.765 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.620 -8.222 19.889 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.804 -8.710 21.361 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.602 -8.541 20.244 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.373 -8.174 18.714 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.350 -6.094 19.693 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.613 -6.466 21.239 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.191 -4.846 20.174 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.339 -6.376 20.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.210 -5.212 18.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.078 -6.659 17.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.903 -5.176 17.881 1.00 0.00 H new ATOM 61 N GLY A 4 -8.083 -11.798 21.592 1.00 0.00 N ATOM 62 CA GLY A 4 -7.184 -12.672 22.360 1.00 0.00 C ATOM 63 C GLY A 4 -6.403 -11.938 23.455 1.00 0.00 C ATOM 64 O GLY A 4 -6.367 -10.707 23.504 1.00 0.00 O ATOM 0 H GLY A 4 -9.022 -11.758 21.988 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.769 -13.471 22.816 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.478 -13.144 21.676 1.00 0.00 H new ATOM 68 N ASN A 5 -5.781 -12.713 24.347 1.00 0.00 N ATOM 69 CA ASN A 5 -4.981 -12.218 25.472 1.00 0.00 C ATOM 70 C ASN A 5 -3.529 -11.870 25.064 1.00 0.00 C ATOM 71 O ASN A 5 -2.980 -12.458 24.127 1.00 0.00 O ATOM 72 CB ASN A 5 -5.019 -13.278 26.588 1.00 0.00 C ATOM 73 CG ASN A 5 -4.341 -12.803 27.872 1.00 0.00 C ATOM 74 OD1 ASN A 5 -4.680 -11.763 28.422 1.00 0.00 O ATOM 75 ND2 ASN A 5 -3.354 -13.529 28.366 1.00 0.00 N ATOM 0 H ASN A 5 -5.821 -13.731 24.306 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.411 -11.282 25.829 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -6.056 -13.537 26.803 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.530 -14.187 26.238 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.870 -13.224 29.210 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.076 -14.394 27.903 1.00 0.00 H new ATOM 82 N PHE A 6 -2.897 -10.948 25.801 1.00 0.00 N ATOM 83 CA PHE A 6 -1.493 -10.543 25.643 1.00 0.00 C ATOM 84 C PHE A 6 -0.730 -10.629 26.981 1.00 0.00 C ATOM 85 O PHE A 6 -1.318 -10.891 28.033 1.00 0.00 O ATOM 86 CB PHE A 6 -1.444 -9.116 25.056 1.00 0.00 C ATOM 87 CG PHE A 6 -2.183 -8.950 23.741 1.00 0.00 C ATOM 88 CD1 PHE A 6 -1.557 -9.304 22.531 1.00 0.00 C ATOM 89 CD2 PHE A 6 -3.499 -8.445 23.725 1.00 0.00 C ATOM 90 CE1 PHE A 6 -2.241 -9.149 21.311 1.00 0.00 C ATOM 91 CE2 PHE A 6 -4.183 -8.295 22.504 1.00 0.00 C ATOM 92 CZ PHE A 6 -3.554 -8.648 21.297 1.00 0.00 C ATOM 0 H PHE A 6 -3.367 -10.444 26.553 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.997 -11.229 24.956 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.864 -8.423 25.784 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.402 -8.832 24.911 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.550 -9.695 22.539 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.983 -8.173 24.651 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.756 -9.416 20.384 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.191 -7.909 22.494 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.079 -8.534 20.360 1.00 0.00 H new ATOM 102 N ARG A 7 0.583 -10.360 26.961 1.00 0.00 N ATOM 103 CA ARG A 7 1.457 -10.362 28.152 1.00 0.00 C ATOM 104 C ARG A 7 1.276 -9.151 29.093 1.00 0.00 C ATOM 105 O ARG A 7 2.101 -8.940 29.980 1.00 0.00 O ATOM 106 CB ARG A 7 2.928 -10.560 27.734 1.00 0.00 C ATOM 107 CG ARG A 7 3.514 -9.399 26.908 1.00 0.00 C ATOM 108 CD ARG A 7 5.024 -9.560 26.684 1.00 0.00 C ATOM 109 NE ARG A 7 5.777 -9.358 27.938 1.00 0.00 N ATOM 110 CZ ARG A 7 6.553 -10.217 28.585 1.00 0.00 C ATOM 111 NH1 ARG A 7 6.809 -11.428 28.136 1.00 0.00 N ATOM 112 NH2 ARG A 7 7.084 -9.840 29.725 1.00 0.00 N ATOM 0 H ARG A 7 1.081 -10.130 26.101 1.00 0.00 H new ATOM 0 HA ARG A 7 1.140 -11.212 28.757 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.533 -10.694 28.630 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.008 -11.480 27.154 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.008 -9.348 25.944 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.322 -8.456 27.420 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.231 -10.555 26.289 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.361 -8.843 25.935 1.00 0.00 H new ATOM 0 HE ARG A 7 5.689 -8.435 28.363 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.404 -11.741 27.254 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.413 -12.053 28.670 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.896 -8.907 30.092 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.685 -10.480 30.244 1.00 0.00 H new ATOM 126 N ASN A 8 0.209 -8.359 28.940 1.00 0.00 N ATOM 127 CA ASN A 8 -0.059 -7.075 29.619 1.00 0.00 C ATOM 128 C ASN A 8 -0.308 -7.133 31.153 1.00 0.00 C ATOM 129 O ASN A 8 -0.873 -6.198 31.724 1.00 0.00 O ATOM 130 CB ASN A 8 -1.205 -6.366 28.867 1.00 0.00 C ATOM 131 CG ASN A 8 -2.542 -7.099 28.971 1.00 0.00 C ATOM 132 OD1 ASN A 8 -2.886 -7.912 28.123 1.00 0.00 O ATOM 133 ND2 ASN A 8 -3.319 -6.850 30.009 1.00 0.00 N ATOM 0 H ASN A 8 -0.543 -8.609 28.298 1.00 0.00 H new ATOM 0 HA ASN A 8 0.866 -6.501 29.568 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.320 -5.357 29.263 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.934 -6.267 27.816 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.210 -7.336 30.107 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.028 -6.172 30.713 1.00 0.00 H new ATOM 140 N GLN A 9 0.079 -8.225 31.820 1.00 0.00 N ATOM 141 CA GLN A 9 0.115 -8.368 33.284 1.00 0.00 C ATOM 142 C GLN A 9 1.468 -8.919 33.791 1.00 0.00 C ATOM 143 O GLN A 9 1.736 -8.864 34.994 1.00 0.00 O ATOM 144 CB GLN A 9 -1.024 -9.308 33.724 1.00 0.00 C ATOM 145 CG GLN A 9 -2.427 -8.751 33.420 1.00 0.00 C ATOM 146 CD GLN A 9 -3.551 -9.642 33.961 1.00 0.00 C ATOM 147 OE1 GLN A 9 -3.488 -10.867 33.949 1.00 0.00 O ATOM 148 NE2 GLN A 9 -4.628 -9.069 34.455 1.00 0.00 N ATOM 0 H GLN A 9 0.389 -9.069 31.338 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.012 -7.377 33.719 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.906 -10.269 33.223 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.939 -9.494 34.795 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.519 -7.755 33.853 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.544 -8.642 32.342 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.701 -8.052 34.475 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.390 -9.642 34.818 1.00 0.00 H new ATOM 157 N ARG A 10 2.329 -9.447 32.906 1.00 0.00 N ATOM 158 CA ARG A 10 3.600 -10.111 33.234 1.00 0.00 C ATOM 159 C ARG A 10 4.740 -9.081 33.302 1.00 0.00 C ATOM 160 O ARG A 10 5.639 -9.065 32.460 1.00 0.00 O ATOM 161 CB ARG A 10 3.836 -11.241 32.211 1.00 0.00 C ATOM 162 CG ARG A 10 4.952 -12.208 32.644 1.00 0.00 C ATOM 163 CD ARG A 10 5.150 -13.352 31.639 1.00 0.00 C ATOM 164 NE ARG A 10 3.998 -14.274 31.614 1.00 0.00 N ATOM 165 CZ ARG A 10 3.815 -15.284 30.770 1.00 0.00 C ATOM 166 NH1 ARG A 10 4.690 -15.580 29.831 1.00 0.00 N ATOM 167 NH2 ARG A 10 2.730 -16.022 30.863 1.00 0.00 N ATOM 0 H ARG A 10 2.151 -9.422 31.902 1.00 0.00 H new ATOM 0 HA ARG A 10 3.564 -10.567 34.223 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.910 -11.799 32.072 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.093 -10.804 31.246 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.886 -11.657 32.753 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.711 -12.624 33.622 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.303 -12.937 30.643 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.053 -13.907 31.895 1.00 0.00 H new ATOM 0 HE ARG A 10 3.271 -14.121 32.313 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.541 -15.026 29.734 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.516 -16.363 29.201 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.034 -15.818 31.580 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.584 -16.798 30.218 1.00 0.00 H new ATOM 181 N LYS A 11 4.623 -8.133 34.241 1.00 0.00 N ATOM 182 CA LYS A 11 5.434 -6.906 34.422 1.00 0.00 C ATOM 183 C LYS A 11 5.167 -5.852 33.322 1.00 0.00 C ATOM 184 O LYS A 11 4.975 -4.671 33.626 1.00 0.00 O ATOM 185 CB LYS A 11 6.932 -7.257 34.570 1.00 0.00 C ATOM 186 CG LYS A 11 7.754 -6.072 35.102 1.00 0.00 C ATOM 187 CD LYS A 11 9.222 -6.468 35.304 1.00 0.00 C ATOM 188 CE LYS A 11 10.020 -5.273 35.841 1.00 0.00 C ATOM 189 NZ LYS A 11 11.450 -5.616 36.058 1.00 0.00 N ATOM 0 H LYS A 11 3.900 -8.204 34.957 1.00 0.00 H new ATOM 0 HA LYS A 11 5.119 -6.434 35.353 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.040 -8.105 35.246 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.328 -7.568 33.603 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.691 -5.238 34.403 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.333 -5.728 36.047 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.289 -7.303 36.001 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.649 -6.806 34.360 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.948 -4.443 35.138 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.581 -4.935 36.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.956 -4.783 36.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.520 -6.391 36.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.876 -5.914 35.157 1.00 0.00 H new ATOM 203 N THR A 12 5.106 -6.290 32.057 1.00 0.00 N ATOM 204 CA THR A 12 4.645 -5.541 30.876 1.00 0.00 C ATOM 205 C THR A 12 3.181 -5.140 31.060 1.00 0.00 C ATOM 206 O THR A 12 2.425 -5.856 31.715 1.00 0.00 O ATOM 207 CB THR A 12 4.797 -6.426 29.630 1.00 0.00 C ATOM 208 OG1 THR A 12 6.098 -6.974 29.610 1.00 0.00 O ATOM 209 CG2 THR A 12 4.592 -5.681 28.311 1.00 0.00 C ATOM 0 H THR A 12 5.395 -7.237 31.814 1.00 0.00 H new ATOM 0 HA THR A 12 5.244 -4.638 30.754 1.00 0.00 H new ATOM 0 HB THR A 12 4.021 -7.188 29.704 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.560 -6.691 28.793 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.716 -6.374 27.479 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.588 -5.258 28.285 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.326 -4.879 28.228 1.00 0.00 H new ATOM 217 N VAL A 13 2.770 -4.026 30.457 1.00 0.00 N ATOM 218 CA VAL A 13 1.393 -3.507 30.493 1.00 0.00 C ATOM 219 C VAL A 13 1.087 -2.756 29.192 1.00 0.00 C ATOM 220 O VAL A 13 1.989 -2.160 28.600 1.00 0.00 O ATOM 221 CB VAL A 13 1.166 -2.644 31.762 1.00 0.00 C ATOM 222 CG1 VAL A 13 1.898 -1.291 31.722 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.326 -2.419 32.033 1.00 0.00 C ATOM 0 H VAL A 13 3.401 -3.438 29.912 1.00 0.00 H new ATOM 0 HA VAL A 13 0.688 -4.336 30.559 1.00 0.00 H new ATOM 0 HB VAL A 13 1.597 -3.220 32.581 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.695 -0.740 32.640 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.971 -1.460 31.630 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.547 -0.713 30.867 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.445 -1.811 32.929 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.777 -1.906 31.184 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.818 -3.380 32.179 1.00 0.00 H new ATOM 233 N LYS A 14 -0.163 -2.816 28.724 1.00 0.00 N ATOM 234 CA LYS A 14 -0.592 -2.251 27.441 1.00 0.00 C ATOM 235 C LYS A 14 -1.974 -1.585 27.530 1.00 0.00 C ATOM 236 O LYS A 14 -2.914 -2.174 28.064 1.00 0.00 O ATOM 237 CB LYS A 14 -0.569 -3.387 26.402 1.00 0.00 C ATOM 238 CG LYS A 14 -0.610 -2.857 24.964 1.00 0.00 C ATOM 239 CD LYS A 14 -0.428 -3.977 23.932 1.00 0.00 C ATOM 240 CE LYS A 14 -1.691 -4.837 23.779 1.00 0.00 C ATOM 241 NZ LYS A 14 -1.565 -5.784 22.638 1.00 0.00 N ATOM 0 H LYS A 14 -0.920 -3.268 29.237 1.00 0.00 H new ATOM 0 HA LYS A 14 0.091 -1.455 27.143 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.331 -3.986 26.541 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.420 -4.047 26.569 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.562 -2.355 24.790 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.173 -2.111 24.831 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.169 -3.541 22.967 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.407 -4.611 24.230 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.868 -5.394 24.699 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.556 -4.192 23.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.179 -5.472 21.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.577 -5.806 22.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.850 -6.736 22.944 1.00 0.00 H new ATOM 255 N CYS A 15 -2.112 -0.372 26.995 1.00 0.00 N ATOM 256 CA CYS A 15 -3.337 0.436 27.056 1.00 0.00 C ATOM 257 C CYS A 15 -4.510 -0.176 26.286 1.00 0.00 C ATOM 258 O CYS A 15 -4.330 -0.725 25.195 1.00 0.00 O ATOM 259 CB CYS A 15 -3.009 1.820 26.515 1.00 0.00 C ATOM 260 SG CYS A 15 -4.382 2.995 26.392 1.00 0.00 S ATOM 0 H CYS A 15 -1.355 0.092 26.492 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.664 0.483 28.095 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.241 2.260 27.151 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.573 1.702 25.523 1.00 0.00 H new ATOM 265 N PHE A 16 -5.720 -0.066 26.841 1.00 0.00 N ATOM 266 CA PHE A 16 -6.955 -0.509 26.195 1.00 0.00 C ATOM 267 C PHE A 16 -7.514 0.534 25.206 1.00 0.00 C ATOM 268 O PHE A 16 -8.216 0.155 24.269 1.00 0.00 O ATOM 269 CB PHE A 16 -8.006 -0.834 27.271 1.00 0.00 C ATOM 270 CG PHE A 16 -7.699 -1.914 28.303 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.660 -2.857 28.147 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.525 -1.989 29.440 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.452 -3.844 29.129 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.334 -2.989 30.408 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.291 -3.916 30.255 1.00 0.00 C ATOM 0 H PHE A 16 -5.870 0.339 27.765 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.721 -1.401 25.614 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.218 0.088 27.813 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.924 -1.121 26.758 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.025 -2.821 27.274 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.318 -1.267 29.570 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.643 -4.550 29.017 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.987 -3.044 31.266 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.134 -4.682 31.000 1.00 0.00 H new ATOM 285 N ASN A 17 -7.216 1.831 25.385 1.00 0.00 N ATOM 286 CA ASN A 17 -7.734 2.900 24.522 1.00 0.00 C ATOM 287 C ASN A 17 -6.935 3.026 23.212 1.00 0.00 C ATOM 288 O ASN A 17 -7.522 2.931 22.133 1.00 0.00 O ATOM 289 CB ASN A 17 -7.773 4.242 25.280 1.00 0.00 C ATOM 290 CG ASN A 17 -8.363 5.375 24.432 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.180 5.167 23.541 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.958 6.608 24.664 1.00 0.00 N ATOM 0 H ASN A 17 -6.609 2.166 26.133 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.754 2.630 24.247 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.364 4.126 26.188 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.763 4.511 25.589 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.324 7.379 24.105 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.279 6.791 25.403 1.00 0.00 H new ATOM 299 N CYS A 18 -5.614 3.249 23.285 1.00 0.00 N ATOM 300 CA CYS A 18 -4.766 3.468 22.093 1.00 0.00 C ATOM 301 C CYS A 18 -3.987 2.224 21.633 1.00 0.00 C ATOM 302 O CYS A 18 -3.501 2.187 20.498 1.00 0.00 O ATOM 303 CB CYS A 18 -3.833 4.670 22.295 1.00 0.00 C ATOM 304 SG CYS A 18 -2.363 4.428 23.332 1.00 0.00 S ATOM 0 H CYS A 18 -5.101 3.283 24.166 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.456 3.690 21.279 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.500 5.005 21.313 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.419 5.481 22.727 1.00 0.00 H new ATOM 309 N GLY A 19 -3.904 1.184 22.474 1.00 0.00 N ATOM 310 CA GLY A 19 -3.281 -0.109 22.151 1.00 0.00 C ATOM 311 C GLY A 19 -1.768 -0.170 22.385 1.00 0.00 C ATOM 312 O GLY A 19 -1.168 -1.214 22.136 1.00 0.00 O ATOM 0 H GLY A 19 -4.278 1.219 23.422 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.758 -0.886 22.749 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.482 -0.342 21.105 1.00 0.00 H new ATOM 316 N LYS A 20 -1.136 0.918 22.839 1.00 0.00 N ATOM 317 CA LYS A 20 0.323 1.018 22.997 1.00 0.00 C ATOM 318 C LYS A 20 0.821 0.597 24.395 1.00 0.00 C ATOM 319 O LYS A 20 0.104 0.681 25.397 1.00 0.00 O ATOM 320 CB LYS A 20 0.775 2.451 22.655 1.00 0.00 C ATOM 321 CG LYS A 20 0.506 2.831 21.193 1.00 0.00 C ATOM 322 CD LYS A 20 0.925 4.282 20.919 1.00 0.00 C ATOM 323 CE LYS A 20 0.621 4.646 19.460 1.00 0.00 C ATOM 324 NZ LYS A 20 1.002 6.049 19.153 1.00 0.00 N ATOM 0 H LYS A 20 -1.630 1.768 23.112 1.00 0.00 H new ATOM 0 HA LYS A 20 0.775 0.309 22.303 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.259 3.155 23.308 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.841 2.549 22.860 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.053 2.159 20.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.553 2.706 20.969 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.393 4.956 21.590 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.989 4.407 21.120 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.159 3.969 18.796 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.442 4.506 19.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.782 6.259 18.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.470 6.696 19.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.021 6.176 19.316 1.00 0.00 H new ATOM 338 N GLU A 21 2.065 0.127 24.452 1.00 0.00 N ATOM 339 CA GLU A 21 2.764 -0.358 25.637 1.00 0.00 C ATOM 340 C GLU A 21 3.123 0.712 26.680 1.00 0.00 C ATOM 341 O GLU A 21 3.077 1.922 26.441 1.00 0.00 O ATOM 342 CB GLU A 21 4.029 -1.080 25.174 1.00 0.00 C ATOM 343 CG GLU A 21 3.607 -2.322 24.390 1.00 0.00 C ATOM 344 CD GLU A 21 3.788 -2.168 22.871 1.00 0.00 C ATOM 345 OE1 GLU A 21 3.193 -1.231 22.288 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.524 -2.977 22.259 1.00 0.00 O ATOM 0 H GLU A 21 2.648 0.072 23.617 1.00 0.00 H new ATOM 0 HA GLU A 21 2.071 -1.020 26.157 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.635 -0.423 24.550 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.642 -1.361 26.030 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.189 -3.177 24.734 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.561 -2.542 24.605 1.00 0.00 H new ATOM 353 N GLY A 22 3.517 0.210 27.852 1.00 0.00 N ATOM 354 CA GLY A 22 4.146 0.970 28.941 1.00 0.00 C ATOM 355 C GLY A 22 3.201 1.799 29.812 1.00 0.00 C ATOM 356 O GLY A 22 3.678 2.521 30.687 1.00 0.00 O ATOM 0 H GLY A 22 3.403 -0.778 28.080 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.681 0.271 29.584 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.890 1.639 28.508 1.00 0.00 H new ATOM 360 N HIS A 23 1.886 1.715 29.599 1.00 0.00 N ATOM 361 CA HIS A 23 0.885 2.504 30.317 1.00 0.00 C ATOM 362 C HIS A 23 -0.528 1.870 30.289 1.00 0.00 C ATOM 363 O HIS A 23 -0.766 0.834 29.661 1.00 0.00 O ATOM 364 CB HIS A 23 0.904 3.949 29.765 1.00 0.00 C ATOM 365 CG HIS A 23 0.279 4.106 28.408 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.887 3.869 27.201 1.00 0.00 N ATOM 367 CD2 HIS A 23 -1.008 4.488 28.144 1.00 0.00 C ATOM 368 CE1 HIS A 23 -0.015 4.105 26.233 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.188 4.489 26.757 1.00 0.00 N ATOM 0 H HIS A 23 1.480 1.084 28.908 1.00 0.00 H new ATOM 0 HA HIS A 23 1.148 2.522 31.375 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.384 4.600 30.468 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.937 4.293 29.717 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.852 3.567 27.063 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.756 4.745 28.880 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.179 4.000 25.176 1.00 0.00 H new ATOM 377 N ILE A 24 -1.462 2.528 30.980 1.00 0.00 N ATOM 378 CA ILE A 24 -2.892 2.194 31.090 1.00 0.00 C ATOM 379 C ILE A 24 -3.740 3.417 30.725 1.00 0.00 C ATOM 380 O ILE A 24 -3.261 4.546 30.849 1.00 0.00 O ATOM 381 CB ILE A 24 -3.217 1.704 32.526 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.918 2.772 33.611 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.467 0.391 32.812 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.361 2.358 35.019 1.00 0.00 C ATOM 0 H ILE A 24 -1.228 3.365 31.515 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.128 1.389 30.394 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.291 1.522 32.575 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.848 2.977 33.622 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.418 3.702 33.341 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.699 0.052 33.822 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.776 -0.369 32.094 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.394 0.558 32.723 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.120 3.153 35.725 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.437 2.181 35.025 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.842 1.445 35.310 1.00 0.00 H new ATOM 396 N ALA A 25 -5.006 3.238 30.342 1.00 0.00 N ATOM 397 CA ALA A 25 -5.870 4.336 29.892 1.00 0.00 C ATOM 398 C ALA A 25 -6.077 5.462 30.934 1.00 0.00 C ATOM 399 O ALA A 25 -6.306 6.616 30.565 1.00 0.00 O ATOM 400 CB ALA A 25 -7.209 3.732 29.450 1.00 0.00 C ATOM 0 H ALA A 25 -5.464 2.326 30.334 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.368 4.833 29.062 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.872 4.527 29.110 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.039 3.028 28.636 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.668 3.211 30.290 1.00 0.00 H new ATOM 406 N LYS A 26 -5.940 5.157 32.230 1.00 0.00 N ATOM 407 CA LYS A 26 -5.951 6.137 33.334 1.00 0.00 C ATOM 408 C LYS A 26 -4.754 7.110 33.287 1.00 0.00 C ATOM 409 O LYS A 26 -4.867 8.272 33.679 1.00 0.00 O ATOM 410 CB LYS A 26 -5.972 5.344 34.655 1.00 0.00 C ATOM 411 CG LYS A 26 -6.447 6.178 35.852 1.00 0.00 C ATOM 412 CD LYS A 26 -6.513 5.313 37.118 1.00 0.00 C ATOM 413 CE LYS A 26 -7.148 6.102 38.272 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.180 5.311 39.530 1.00 0.00 N ATOM 0 H LYS A 26 -5.815 4.198 32.553 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.836 6.767 33.243 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.625 4.478 34.541 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.971 4.964 34.859 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.768 7.015 36.012 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.430 6.600 35.641 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.095 4.413 36.921 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.510 4.990 37.398 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.587 7.022 38.435 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.163 6.392 37.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.616 5.878 40.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.737 4.445 39.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.210 5.056 39.804 1.00 0.00 H new ATOM 428 N ASN A 27 -3.617 6.620 32.791 1.00 0.00 N ATOM 429 CA ASN A 27 -2.337 7.321 32.648 1.00 0.00 C ATOM 430 C ASN A 27 -2.130 7.871 31.212 1.00 0.00 C ATOM 431 O ASN A 27 -1.321 8.772 30.989 1.00 0.00 O ATOM 432 CB ASN A 27 -1.264 6.290 33.039 1.00 0.00 C ATOM 433 CG ASN A 27 0.136 6.841 33.285 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.376 8.038 33.389 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.104 5.951 33.422 1.00 0.00 N ATOM 0 H ASN A 27 -3.561 5.658 32.456 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.290 8.203 33.286 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.594 5.776 33.942 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.204 5.541 32.250 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.057 6.259 33.615 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.898 4.956 33.334 1.00 0.00 H new ATOM 442 N CYS A 28 -2.875 7.338 30.235 1.00 0.00 N ATOM 443 CA CYS A 28 -2.853 7.726 28.818 1.00 0.00 C ATOM 444 C CYS A 28 -3.177 9.209 28.556 1.00 0.00 C ATOM 445 O CYS A 28 -3.921 9.847 29.310 1.00 0.00 O ATOM 446 CB CYS A 28 -3.838 6.843 28.050 1.00 0.00 C ATOM 447 SG CYS A 28 -3.745 7.026 26.251 1.00 0.00 S ATOM 0 H CYS A 28 -3.542 6.588 30.420 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.829 7.583 28.474 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.653 5.800 28.309 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.851 7.078 28.377 1.00 0.00 H new ATOM 452 N ARG A 29 -2.631 9.736 27.450 1.00 0.00 N ATOM 453 CA ARG A 29 -2.852 11.093 26.926 1.00 0.00 C ATOM 454 C ARG A 29 -3.555 11.132 25.551 1.00 0.00 C ATOM 455 O ARG A 29 -3.795 12.221 25.023 1.00 0.00 O ATOM 456 CB ARG A 29 -1.511 11.851 26.902 1.00 0.00 C ATOM 457 CG ARG A 29 -0.465 11.255 25.938 1.00 0.00 C ATOM 458 CD ARG A 29 0.833 12.073 25.918 1.00 0.00 C ATOM 459 NE ARG A 29 1.563 11.989 27.197 1.00 0.00 N ATOM 460 CZ ARG A 29 2.627 12.706 27.545 1.00 0.00 C ATOM 461 NH1 ARG A 29 3.161 13.601 26.739 1.00 0.00 N ATOM 462 NH2 ARG A 29 3.176 12.527 28.726 1.00 0.00 N ATOM 0 H ARG A 29 -1.990 9.199 26.866 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.547 11.591 27.602 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.698 12.888 26.622 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.095 11.863 27.909 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.242 10.230 26.234 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.882 11.213 24.932 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.473 11.716 25.112 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.600 13.116 25.702 1.00 0.00 H new ATOM 0 HE ARG A 29 1.218 11.315 27.881 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.758 13.761 25.816 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.978 14.134 27.038 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.785 11.840 29.371 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.992 13.075 28.997 1.00 0.00 H new ATOM 476 N ALA A 30 -3.880 9.981 24.947 1.00 0.00 N ATOM 477 CA ALA A 30 -4.612 9.901 23.676 1.00 0.00 C ATOM 478 C ALA A 30 -6.095 10.315 23.846 1.00 0.00 C ATOM 479 O ALA A 30 -6.625 10.215 24.962 1.00 0.00 O ATOM 480 CB ALA A 30 -4.479 8.469 23.132 1.00 0.00 C ATOM 0 H ALA A 30 -3.639 9.068 25.332 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.183 10.603 22.961 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.016 8.387 22.187 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.426 8.237 22.972 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.900 7.766 23.851 1.00 0.00 H new ATOM 486 N PRO A 31 -6.787 10.753 22.771 1.00 0.00 N ATOM 487 CA PRO A 31 -8.206 11.093 22.826 1.00 0.00 C ATOM 488 C PRO A 31 -9.051 9.858 23.158 1.00 0.00 C ATOM 489 O PRO A 31 -8.780 8.752 22.687 1.00 0.00 O ATOM 490 CB PRO A 31 -8.553 11.694 21.461 1.00 0.00 C ATOM 491 CG PRO A 31 -7.510 11.086 20.526 1.00 0.00 C ATOM 492 CD PRO A 31 -6.277 10.969 21.421 1.00 0.00 C ATOM 0 HA PRO A 31 -8.421 11.811 23.618 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.566 11.434 21.154 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.493 12.782 21.475 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.826 10.115 20.145 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.323 11.722 19.661 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.642 10.141 21.106 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.670 11.873 21.372 1.00 0.00 H new ATOM 500 N ARG A 32 -10.074 10.059 23.994 1.00 0.00 N ATOM 501 CA ARG A 32 -10.952 9.002 24.506 1.00 0.00 C ATOM 502 C ARG A 32 -12.239 8.890 23.678 1.00 0.00 C ATOM 503 O ARG A 32 -12.832 9.886 23.254 1.00 0.00 O ATOM 504 CB ARG A 32 -11.226 9.227 25.998 1.00 0.00 C ATOM 505 CG ARG A 32 -9.943 9.158 26.847 1.00 0.00 C ATOM 506 CD ARG A 32 -10.255 9.308 28.342 1.00 0.00 C ATOM 507 NE ARG A 32 -9.076 9.002 29.173 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.874 9.416 30.418 1.00 0.00 C ATOM 509 NH1 ARG A 32 -9.773 10.120 31.074 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.750 9.112 31.031 1.00 0.00 N ATOM 0 H ARG A 32 -10.321 10.985 24.343 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.446 8.042 24.404 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.698 10.200 26.135 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.933 8.477 26.352 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.439 8.207 26.672 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.256 9.945 26.536 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.590 10.325 28.545 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.075 8.642 28.612 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.351 8.420 28.754 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.657 10.363 30.626 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.586 10.422 32.030 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.039 8.561 30.550 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.589 9.427 31.988 1.00 0.00 H new ATOM 524 N LYS A 33 -12.642 7.644 23.426 1.00 0.00 N ATOM 525 CA LYS A 33 -13.712 7.250 22.493 1.00 0.00 C ATOM 526 C LYS A 33 -15.139 7.592 22.979 1.00 0.00 C ATOM 527 O LYS A 33 -15.355 7.995 24.122 1.00 0.00 O ATOM 528 CB LYS A 33 -13.544 5.741 22.200 1.00 0.00 C ATOM 529 CG LYS A 33 -12.243 5.460 21.430 1.00 0.00 C ATOM 530 CD LYS A 33 -12.032 3.964 21.157 1.00 0.00 C ATOM 531 CE LYS A 33 -10.899 3.723 20.146 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.580 4.221 20.622 1.00 0.00 N ATOM 0 H LYS A 33 -12.215 6.840 23.886 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.606 7.836 21.580 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.541 5.185 23.138 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.396 5.384 21.621 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.261 6.000 20.483 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.397 5.845 22.000 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.800 3.453 22.091 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.957 3.530 20.777 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.825 2.655 19.939 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.148 4.214 19.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.213 4.927 19.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.692 4.658 21.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.912 3.426 20.688 1.00 0.00 H new ATOM 546 N LYS A 34 -16.141 7.362 22.122 1.00 0.00 N ATOM 547 CA LYS A 34 -17.579 7.491 22.438 1.00 0.00 C ATOM 548 C LYS A 34 -18.189 6.200 23.044 1.00 0.00 C ATOM 549 O LYS A 34 -19.395 5.955 22.945 1.00 0.00 O ATOM 550 CB LYS A 34 -18.326 7.969 21.173 1.00 0.00 C ATOM 551 CG LYS A 34 -17.855 9.350 20.688 1.00 0.00 C ATOM 552 CD LYS A 34 -18.676 9.816 19.478 1.00 0.00 C ATOM 553 CE LYS A 34 -18.187 11.193 19.009 1.00 0.00 C ATOM 554 NZ LYS A 34 -18.960 11.682 17.838 1.00 0.00 N ATOM 0 H LYS A 34 -15.974 7.072 21.158 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.697 8.238 23.223 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -18.182 7.241 20.375 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -19.395 8.007 21.381 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -17.948 10.075 21.497 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -16.799 9.305 20.420 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -18.585 9.093 18.667 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -19.732 9.867 19.743 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -18.275 11.908 19.827 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.130 11.134 18.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -18.601 12.615 17.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -18.856 11.012 17.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -19.965 11.762 18.094 1.00 0.00 H new ATOM 568 N GLY A 35 -17.350 5.347 23.640 1.00 0.00 N ATOM 569 CA GLY A 35 -17.716 4.028 24.164 1.00 0.00 C ATOM 570 C GLY A 35 -16.604 3.324 24.938 1.00 0.00 C ATOM 571 O GLY A 35 -15.512 3.861 25.130 1.00 0.00 O ATOM 0 H GLY A 35 -16.363 5.564 23.775 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.582 4.138 24.816 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -18.021 3.393 23.333 1.00 0.00 H new ATOM 575 N CYS A 36 -16.912 2.109 25.380 1.00 0.00 N ATOM 576 CA CYS A 36 -16.069 1.222 26.184 1.00 0.00 C ATOM 577 C CYS A 36 -14.770 0.812 25.483 1.00 0.00 C ATOM 578 O CYS A 36 -14.774 0.514 24.286 1.00 0.00 O ATOM 579 CB CYS A 36 -16.912 -0.008 26.498 1.00 0.00 C ATOM 580 SG CYS A 36 -16.137 -1.337 27.447 1.00 0.00 S ATOM 0 H CYS A 36 -17.817 1.687 25.174 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.753 1.749 27.084 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.796 0.322 27.043 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.258 -0.428 25.553 1.00 0.00 H new ATOM 585 N TRP A 37 -13.658 0.741 26.219 1.00 0.00 N ATOM 586 CA TRP A 37 -12.392 0.186 25.715 1.00 0.00 C ATOM 587 C TRP A 37 -12.283 -1.340 25.897 1.00 0.00 C ATOM 588 O TRP A 37 -11.506 -1.992 25.198 1.00 0.00 O ATOM 589 CB TRP A 37 -11.218 0.871 26.424 1.00 0.00 C ATOM 590 CG TRP A 37 -11.197 2.366 26.413 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.380 3.162 25.333 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.987 3.267 27.541 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.298 4.486 25.716 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.065 4.606 27.067 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.758 3.087 28.921 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.938 5.707 27.920 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.648 4.187 29.791 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.745 5.499 29.293 1.00 0.00 C ATOM 0 H TRP A 37 -13.607 1.067 27.184 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.364 0.379 24.643 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.210 0.540 27.462 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.294 0.516 25.969 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.562 2.815 24.327 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.398 5.276 25.078 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.665 2.086 29.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.988 6.710 27.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.488 4.023 30.847 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.671 6.342 29.965 1.00 0.00 H new ATOM 609 N LYS A 38 -13.044 -1.921 26.832 1.00 0.00 N ATOM 610 CA LYS A 38 -12.982 -3.342 27.200 1.00 0.00 C ATOM 611 C LYS A 38 -13.776 -4.239 26.230 1.00 0.00 C ATOM 612 O LYS A 38 -13.289 -5.318 25.885 1.00 0.00 O ATOM 613 CB LYS A 38 -13.418 -3.453 28.673 1.00 0.00 C ATOM 614 CG LYS A 38 -13.402 -4.865 29.271 1.00 0.00 C ATOM 615 CD LYS A 38 -13.914 -4.803 30.719 1.00 0.00 C ATOM 616 CE LYS A 38 -13.883 -6.188 31.368 1.00 0.00 C ATOM 617 NZ LYS A 38 -14.490 -6.171 32.724 1.00 0.00 N ATOM 0 H LYS A 38 -13.739 -1.402 27.369 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.964 -3.721 27.107 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.767 -2.818 29.273 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.427 -3.052 28.764 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.029 -5.532 28.679 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.391 -5.272 29.246 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.300 -4.112 31.297 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.932 -4.413 30.733 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.419 -6.898 30.738 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.852 -6.536 31.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.482 -7.133 33.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.943 -5.538 33.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.471 -5.830 32.661 1.00 0.00 H new ATOM 631 N CYS A 39 -14.929 -3.783 25.717 1.00 0.00 N ATOM 632 CA CYS A 39 -15.682 -4.471 24.639 1.00 0.00 C ATOM 633 C CYS A 39 -15.812 -3.707 23.314 1.00 0.00 C ATOM 634 O CYS A 39 -16.031 -4.341 22.281 1.00 0.00 O ATOM 635 CB CYS A 39 -17.076 -4.900 25.111 1.00 0.00 C ATOM 636 SG CYS A 39 -18.325 -3.587 25.205 1.00 0.00 S ATOM 0 H CYS A 39 -15.374 -2.922 26.035 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.061 -5.340 24.421 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.443 -5.675 24.438 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -16.980 -5.354 26.097 1.00 0.00 H new ATOM 641 N GLY A 40 -15.647 -2.378 23.306 1.00 0.00 N ATOM 642 CA GLY A 40 -15.754 -1.533 22.103 1.00 0.00 C ATOM 643 C GLY A 40 -17.136 -0.910 21.874 1.00 0.00 C ATOM 644 O GLY A 40 -17.264 -0.032 21.021 1.00 0.00 O ATOM 0 H GLY A 40 -15.431 -1.847 24.150 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.017 -0.733 22.172 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.493 -2.132 21.231 1.00 0.00 H new ATOM 648 N LYS A 41 -18.175 -1.343 22.598 1.00 0.00 N ATOM 649 CA LYS A 41 -19.561 -0.879 22.412 1.00 0.00 C ATOM 650 C LYS A 41 -19.838 0.455 23.145 1.00 0.00 C ATOM 651 O LYS A 41 -19.143 0.826 24.094 1.00 0.00 O ATOM 652 CB LYS A 41 -20.547 -1.989 22.832 1.00 0.00 C ATOM 653 CG LYS A 41 -20.327 -3.332 22.105 1.00 0.00 C ATOM 654 CD LYS A 41 -21.162 -4.466 22.722 1.00 0.00 C ATOM 655 CE LYS A 41 -22.671 -4.347 22.457 1.00 0.00 C ATOM 656 NZ LYS A 41 -23.023 -4.764 21.075 1.00 0.00 N ATOM 0 H LYS A 41 -18.078 -2.035 23.341 1.00 0.00 H new ATOM 0 HA LYS A 41 -19.710 -0.670 21.353 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.460 -2.151 23.906 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.565 -1.648 22.643 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -20.588 -3.221 21.053 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.270 -3.597 22.145 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.809 -5.419 22.328 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -20.993 -4.483 23.799 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -23.215 -4.963 23.172 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.988 -3.317 22.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -24.044 -4.638 20.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -22.497 -4.182 20.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -22.774 -5.765 20.940 1.00 0.00 H new ATOM 670 N GLU A 42 -20.851 1.195 22.699 1.00 0.00 N ATOM 671 CA GLU A 42 -21.200 2.535 23.186 1.00 0.00 C ATOM 672 C GLU A 42 -22.077 2.530 24.459 1.00 0.00 C ATOM 673 O GLU A 42 -22.554 1.486 24.915 1.00 0.00 O ATOM 674 CB GLU A 42 -21.848 3.354 22.048 1.00 0.00 C ATOM 675 CG GLU A 42 -23.178 2.809 21.494 1.00 0.00 C ATOM 676 CD GLU A 42 -22.976 1.794 20.355 1.00 0.00 C ATOM 677 OE1 GLU A 42 -22.633 0.623 20.640 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.155 2.165 19.171 1.00 0.00 O ATOM 0 H GLU A 42 -21.476 0.869 21.962 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.270 3.014 23.490 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -22.017 4.369 22.408 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.136 3.422 21.226 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.737 2.336 22.302 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.783 3.640 21.132 1.00 0.00 H new ATOM 685 N GLY A 43 -22.295 3.718 25.038 1.00 0.00 N ATOM 686 CA GLY A 43 -23.288 3.966 26.096 1.00 0.00 C ATOM 687 C GLY A 43 -22.869 3.648 27.535 1.00 0.00 C ATOM 688 O GLY A 43 -23.706 3.757 28.431 1.00 0.00 O ATOM 0 H GLY A 43 -21.774 4.555 24.778 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.574 5.017 26.051 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.180 3.383 25.867 1.00 0.00 H new ATOM 692 N HIS A 44 -21.614 3.268 27.787 1.00 0.00 N ATOM 693 CA HIS A 44 -21.121 2.874 29.111 1.00 0.00 C ATOM 694 C HIS A 44 -19.585 3.022 29.260 1.00 0.00 C ATOM 695 O HIS A 44 -18.854 3.130 28.270 1.00 0.00 O ATOM 696 CB HIS A 44 -21.604 1.436 29.406 1.00 0.00 C ATOM 697 CG HIS A 44 -20.990 0.373 28.536 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.295 0.116 27.222 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.992 -0.492 28.893 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.485 -0.867 26.796 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.673 -1.282 27.779 1.00 0.00 N ATOM 0 H HIS A 44 -20.897 3.224 27.063 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.534 3.557 29.853 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.388 1.202 30.448 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.687 1.400 29.289 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -22.010 0.588 26.668 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.529 -0.556 29.867 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.487 -1.270 25.794 1.00 0.00 H new ATOM 709 N GLN A 45 -19.103 3.010 30.508 1.00 0.00 N ATOM 710 CA GLN A 45 -17.682 2.916 30.862 1.00 0.00 C ATOM 711 C GLN A 45 -17.355 1.481 31.293 1.00 0.00 C ATOM 712 O GLN A 45 -18.194 0.788 31.873 1.00 0.00 O ATOM 713 CB GLN A 45 -17.344 3.888 32.008 1.00 0.00 C ATOM 714 CG GLN A 45 -17.389 5.363 31.573 1.00 0.00 C ATOM 715 CD GLN A 45 -16.923 6.336 32.664 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.765 6.004 33.834 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.686 7.587 32.327 1.00 0.00 N ATOM 0 H GLN A 45 -19.710 3.067 31.325 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.086 3.184 29.990 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.046 3.734 32.827 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.350 3.658 32.392 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.763 5.493 30.690 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.408 5.617 31.282 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.810 7.887 31.360 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.378 8.256 33.033 1.00 0.00 H new ATOM 726 N MET A 46 -16.122 1.031 31.045 1.00 0.00 N ATOM 727 CA MET A 46 -15.737 -0.376 31.196 1.00 0.00 C ATOM 728 C MET A 46 -15.798 -0.955 32.623 1.00 0.00 C ATOM 729 O MET A 46 -15.845 -2.175 32.775 1.00 0.00 O ATOM 730 CB MET A 46 -14.363 -0.593 30.558 1.00 0.00 C ATOM 731 CG MET A 46 -13.237 0.232 31.175 1.00 0.00 C ATOM 732 SD MET A 46 -11.622 -0.288 30.567 1.00 0.00 S ATOM 733 CE MET A 46 -10.568 0.641 31.702 1.00 0.00 C ATOM 0 H MET A 46 -15.360 1.633 30.733 1.00 0.00 H new ATOM 0 HA MET A 46 -16.505 -0.946 30.673 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.105 -1.649 30.634 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.429 -0.356 29.496 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.390 1.287 30.946 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.266 0.134 32.260 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.524 0.511 31.418 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.828 1.699 31.656 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.716 0.275 32.718 1.00 0.00 H new ATOM 743 N LYS A 47 -15.859 -0.131 33.676 1.00 0.00 N ATOM 744 CA LYS A 47 -16.138 -0.603 35.048 1.00 0.00 C ATOM 745 C LYS A 47 -17.571 -1.139 35.248 1.00 0.00 C ATOM 746 O LYS A 47 -17.804 -1.935 36.160 1.00 0.00 O ATOM 747 CB LYS A 47 -15.804 0.475 36.097 1.00 0.00 C ATOM 748 CG LYS A 47 -16.230 1.905 35.742 1.00 0.00 C ATOM 749 CD LYS A 47 -16.042 2.858 36.928 1.00 0.00 C ATOM 750 CE LYS A 47 -16.423 4.286 36.520 1.00 0.00 C ATOM 751 NZ LYS A 47 -16.096 5.275 37.580 1.00 0.00 N ATOM 0 H LYS A 47 -15.718 0.877 33.608 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.475 -1.455 35.198 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.278 0.198 37.039 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.727 0.468 36.268 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.646 2.260 34.893 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.275 1.908 35.433 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.659 2.534 37.766 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -15.006 2.832 37.265 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.899 4.552 35.602 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.490 4.328 36.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -16.370 6.227 37.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -16.615 5.037 38.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -15.074 5.254 37.771 1.00 0.00 H new ATOM 765 N ASP A 48 -18.524 -0.752 34.394 1.00 0.00 N ATOM 766 CA ASP A 48 -19.888 -1.305 34.365 1.00 0.00 C ATOM 767 C ASP A 48 -19.982 -2.591 33.512 1.00 0.00 C ATOM 768 O ASP A 48 -21.014 -3.263 33.501 1.00 0.00 O ATOM 769 CB ASP A 48 -20.835 -0.214 33.838 1.00 0.00 C ATOM 770 CG ASP A 48 -22.321 -0.569 34.013 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.762 -0.759 35.173 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.056 -0.610 32.996 1.00 0.00 O ATOM 0 H ASP A 48 -18.369 -0.032 33.689 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.176 -1.597 35.375 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.627 0.721 34.358 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.630 -0.043 32.781 1.00 0.00 H new ATOM 777 N CYS A 49 -18.909 -2.939 32.791 1.00 0.00 N ATOM 778 CA CYS A 49 -18.882 -3.988 31.769 1.00 0.00 C ATOM 779 C CYS A 49 -18.263 -5.310 32.246 1.00 0.00 C ATOM 780 O CYS A 49 -17.252 -5.324 32.962 1.00 0.00 O ATOM 781 CB CYS A 49 -18.120 -3.446 30.564 1.00 0.00 C ATOM 782 SG CYS A 49 -18.260 -4.478 29.096 1.00 0.00 S ATOM 0 H CYS A 49 -18.005 -2.481 32.909 1.00 0.00 H new ATOM 0 HA CYS A 49 -19.913 -4.234 31.514 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.489 -2.447 30.332 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.067 -3.344 30.827 1.00 0.00 H new ATOM 787 N THR A 50 -18.859 -6.435 31.828 1.00 0.00 N ATOM 788 CA THR A 50 -18.454 -7.806 32.177 1.00 0.00 C ATOM 789 C THR A 50 -17.402 -8.334 31.208 1.00 0.00 C ATOM 790 O THR A 50 -16.236 -8.456 31.583 1.00 0.00 O ATOM 791 CB THR A 50 -19.680 -8.732 32.254 1.00 0.00 C ATOM 792 OG1 THR A 50 -20.481 -8.564 31.099 1.00 0.00 O ATOM 793 CG2 THR A 50 -20.537 -8.409 33.481 1.00 0.00 C ATOM 0 H THR A 50 -19.671 -6.415 31.211 1.00 0.00 H new ATOM 0 HA THR A 50 -17.995 -7.786 33.165 1.00 0.00 H new ATOM 0 HB THR A 50 -19.318 -9.758 32.325 1.00 0.00 H new ATOM 0 HG1 THR A 50 -21.260 -9.157 31.152 1.00 0.00 H new ATOM 0 HG21 THR A 50 -21.397 -9.078 33.511 1.00 0.00 H new ATOM 0 HG22 THR A 50 -19.943 -8.541 34.385 1.00 0.00 H new ATOM 0 HG23 THR A 50 -20.883 -7.377 33.422 1.00 0.00 H new ATOM 801 N GLU A 51 -17.804 -8.641 29.975 1.00 0.00 N ATOM 802 CA GLU A 51 -17.013 -9.349 28.967 1.00 0.00 C ATOM 803 C GLU A 51 -17.457 -9.052 27.521 1.00 0.00 C ATOM 804 O GLU A 51 -18.576 -8.594 27.271 1.00 0.00 O ATOM 805 CB GLU A 51 -17.066 -10.855 29.280 1.00 0.00 C ATOM 806 CG GLU A 51 -18.427 -11.518 29.021 1.00 0.00 C ATOM 807 CD GLU A 51 -18.423 -12.975 29.511 1.00 0.00 C ATOM 808 OE1 GLU A 51 -17.978 -13.873 28.758 1.00 0.00 O ATOM 809 OE2 GLU A 51 -18.870 -13.234 30.654 1.00 0.00 O ATOM 0 H GLU A 51 -18.733 -8.392 29.635 1.00 0.00 H new ATOM 0 HA GLU A 51 -15.986 -8.989 29.022 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -16.310 -11.363 28.681 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -16.798 -11.004 30.326 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -19.212 -10.960 29.531 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -18.655 -11.488 27.956 1.00 0.00 H new ATOM 816 N ARG A 52 -16.567 -9.343 26.561 1.00 0.00 N ATOM 817 CA ARG A 52 -16.782 -9.155 25.116 1.00 0.00 C ATOM 818 C ARG A 52 -17.798 -10.157 24.536 1.00 0.00 C ATOM 819 O ARG A 52 -18.093 -11.188 25.150 1.00 0.00 O ATOM 820 CB ARG A 52 -15.445 -9.290 24.359 1.00 0.00 C ATOM 821 CG ARG A 52 -14.344 -8.363 24.900 1.00 0.00 C ATOM 822 CD ARG A 52 -13.058 -8.402 24.066 1.00 0.00 C ATOM 823 NE ARG A 52 -13.232 -7.829 22.718 1.00 0.00 N ATOM 824 CZ ARG A 52 -12.918 -6.608 22.307 1.00 0.00 C ATOM 825 NH1 ARG A 52 -12.528 -5.661 23.134 1.00 0.00 N ATOM 826 NH2 ARG A 52 -12.989 -6.325 21.026 1.00 0.00 N ATOM 0 H ARG A 52 -15.647 -9.728 26.775 1.00 0.00 H new ATOM 0 HA ARG A 52 -17.191 -8.153 24.984 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -15.103 -10.323 24.421 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -15.609 -9.071 23.304 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -14.720 -7.340 24.928 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -14.112 -8.646 25.927 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -12.274 -7.855 24.590 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -12.720 -9.434 23.976 1.00 0.00 H new ATOM 0 HE ARG A 52 -13.643 -8.446 22.018 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -12.458 -5.854 24.133 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -12.296 -4.735 22.776 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -13.283 -7.041 20.361 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -12.750 -5.390 20.696 1.00 0.00 H new ATOM 840 N GLN A 53 -18.306 -9.877 23.332 1.00 0.00 N ATOM 841 CA GLN A 53 -19.077 -10.843 22.538 1.00 0.00 C ATOM 842 C GLN A 53 -18.080 -11.693 21.714 1.00 0.00 C ATOM 843 O GLN A 53 -16.938 -11.895 22.132 1.00 0.00 O ATOM 844 CB GLN A 53 -20.119 -10.102 21.669 1.00 0.00 C ATOM 845 CG GLN A 53 -21.092 -9.228 22.482 1.00 0.00 C ATOM 846 CD GLN A 53 -22.218 -8.665 21.611 1.00 0.00 C ATOM 847 OE1 GLN A 53 -22.207 -7.514 21.189 1.00 0.00 O ATOM 848 NE2 GLN A 53 -23.232 -9.445 21.293 1.00 0.00 N ATOM 0 H GLN A 53 -18.194 -8.971 22.877 1.00 0.00 H new ATOM 0 HA GLN A 53 -19.647 -11.519 23.175 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -19.597 -9.474 20.947 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -20.691 -10.834 21.099 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -21.520 -9.819 23.292 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -20.544 -8.406 22.942 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -23.262 -10.406 21.633 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -23.986 -9.087 20.707 1.00 0.00 H new ATOM 857 N ALA A 54 -18.453 -12.156 20.515 1.00 0.00 N ATOM 858 CA ALA A 54 -17.537 -12.780 19.548 1.00 0.00 C ATOM 859 C ALA A 54 -16.668 -11.739 18.793 1.00 0.00 C ATOM 860 O ALA A 54 -16.274 -11.971 17.646 1.00 0.00 O ATOM 861 CB ALA A 54 -18.382 -13.657 18.608 1.00 0.00 C ATOM 0 H ALA A 54 -19.416 -12.108 20.182 1.00 0.00 H new ATOM 0 HA ALA A 54 -16.811 -13.403 20.070 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -17.732 -14.136 17.876 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -18.899 -14.421 19.189 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -19.114 -13.036 18.092 1.00 0.00 H new ATOM 867 N ASN A 55 -16.405 -10.582 19.414 1.00 0.00 N ATOM 868 CA ASN A 55 -15.801 -9.375 18.827 1.00 0.00 C ATOM 869 C ASN A 55 -14.490 -8.935 19.506 1.00 0.00 C ATOM 870 O ASN A 55 -14.194 -9.390 20.631 1.00 0.00 O ATOM 871 CB ASN A 55 -16.864 -8.251 18.885 1.00 0.00 C ATOM 872 CG ASN A 55 -16.909 -7.509 20.220 1.00 0.00 C ATOM 873 OD1 ASN A 55 -17.395 -8.000 21.231 1.00 0.00 O ATOM 874 ND2 ASN A 55 -16.393 -6.302 20.250 1.00 0.00 N ATOM 875 OXT ASN A 55 -13.790 -8.064 18.945 1.00 0.00 O ATOM 0 H ASN A 55 -16.621 -10.454 20.403 1.00 0.00 H new ATOM 0 HA ASN A 55 -15.513 -9.599 17.800 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -16.664 -7.534 18.089 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -17.845 -8.682 18.687 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -16.395 -5.768 21.119 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -15.990 -5.899 19.404 1.00 0.00 H new TER 882 ASN A 55 HETATM 883 ZN ZN A 101 -3.098 4.825 25.568 1.00 0.00 ZN HETATM 884 ZN ZN A 102 -18.008 -2.805 27.413 1.00 0.00 ZN HETATM 885 C9 1HF A 103 -8.975 2.900 34.971 1.00 0.00 C HETATM 886 C10 1HF A 103 -9.506 4.166 35.080 1.00 0.00 C HETATM 887 C13 1HF A 103 -9.308 6.289 32.345 1.00 0.00 C HETATM 888 C6 1HF A 103 -5.994 -0.811 31.799 1.00 0.00 C HETATM 889 C4 1HF A 103 -5.476 -2.768 33.424 1.00 0.00 C HETATM 890 C3 1HF A 103 -4.629 -3.872 33.594 1.00 0.00 C HETATM 891 N1 1HF A 103 -7.302 -0.257 33.754 1.00 0.00 N HETATM 892 C2 1HF A 103 -3.664 -4.191 32.623 1.00 0.00 C HETATM 893 C 1HF A 103 -4.403 -2.348 31.318 1.00 0.00 C HETATM 894 C1 1HF A 103 -3.553 -3.429 31.456 1.00 0.00 C HETATM 895 C5 1HF A 103 -5.327 -2.001 32.272 1.00 0.00 C HETATM 896 N 1HF A 103 -6.872 -0.030 32.346 1.00 0.00 N HETATM 897 C7 1HF A 103 -7.905 0.764 34.252 1.00 0.00 C HETATM 898 C8 1HF A 103 -5.397 -0.474 30.475 1.00 0.00 C HETATM 899 O 1HF A 103 -5.578 0.458 29.708 1.00 0.00 O HETATM 900 N2 1HF A 103 -4.473 -1.420 30.267 1.00 0.00 N HETATM 901 S 1HF A 103 -8.246 2.316 33.505 1.00 0.00 S HETATM 902 C11 1HF A 103 -9.557 5.131 34.139 1.00 0.00 C HETATM 903 C12 1HF A 103 -8.928 1.896 36.026 1.00 0.00 C HETATM 904 O1 1HF A 103 -9.313 1.979 37.175 1.00 0.00 O HETATM 905 N3 1HF A 103 -8.355 0.804 35.543 1.00 0.00 N HETATM 906 O2 1HF A 103 -9.059 5.040 32.862 1.00 0.00 O HETATM 907 C14 1HF A 103 -9.957 7.114 33.224 1.00 0.00 C HETATM 908 C15 1HF A 103 -10.115 6.350 34.417 1.00 0.00 C HETATM 909 S1 1HF A 103 -4.755 -4.883 35.067 1.00 0.00 S HETATM 910 O3 1HF A 103 -6.011 -4.494 35.731 1.00 0.00 O HETATM 911 O4 1HF A 103 -4.727 -6.265 34.561 1.00 0.00 O HETATM 912 O5 1HF A 103 -3.544 -4.547 35.835 1.00 0.00 O HETATM 0 H9 1HF A 103 -9.939 4.420 36.047 1.00 0.00 H new HETATM 0 H8 1HF A 103 -8.248 -0.016 36.140 1.00 0.00 H new HETATM 0 H7 1HF A 103 -2.824 -3.678 30.685 1.00 0.00 H new HETATM 0 H6 1HF A 103 -2.997 -5.039 32.781 1.00 0.00 H new HETATM 0 H4 1HF A 103 -6.229 -2.518 34.172 1.00 0.00 H new HETATM 0 H2 1HF A 103 -5.562 -6.456 34.085 1.00 0.00 H new HETATM 0 H12 1HF A 103 -9.019 6.592 31.339 1.00 0.00 H new HETATM 0 H11 1HF A 103 -10.284 8.139 33.049 1.00 0.00 H new HETATM 0 H10 1HF A 103 -10.580 6.668 35.350 1.00 0.00 H new HETATM 0 H1 1HF A 103 -3.884 -1.462 29.435 1.00 0.00 H new HETATM 922 C9 1HF A 104 -12.756 3.263 35.158 1.00 0.00 C HETATM 923 C10 1HF A 104 -12.411 2.245 36.019 1.00 0.00 C HETATM 924 C13 1HF A 104 -12.447 -0.999 34.796 1.00 0.00 C HETATM 925 C6 1HF A 104 -14.038 4.792 29.806 1.00 0.00 C HETATM 926 C4 1HF A 104 -13.981 7.386 29.919 1.00 0.00 C HETATM 927 C3 1HF A 104 -14.025 8.531 29.115 1.00 0.00 C HETATM 928 N1 1HF A 104 -13.803 5.272 32.151 1.00 0.00 N HETATM 929 C2 1HF A 104 -14.113 8.417 27.717 1.00 0.00 C HETATM 930 C 1HF A 104 -14.171 6.044 27.927 1.00 0.00 C HETATM 931 C1 1HF A 104 -14.147 7.158 27.109 1.00 0.00 C HETATM 932 C5 1HF A 104 -14.069 6.142 29.293 1.00 0.00 C HETATM 933 N 1HF A 104 -13.950 4.329 31.010 1.00 0.00 N HETATM 934 C7 1HF A 104 -13.429 4.680 33.225 1.00 0.00 C HETATM 935 C8 1HF A 104 -14.164 3.871 28.643 1.00 0.00 C HETATM 936 O 1HF A 104 -14.231 2.653 28.581 1.00 0.00 O HETATM 937 N2 1HF A 104 -14.236 4.681 27.574 1.00 0.00 N HETATM 938 S 1HF A 104 -13.031 2.992 33.465 1.00 0.00 S HETATM 939 C11 1HF A 104 -12.291 0.932 35.738 1.00 0.00 C HETATM 940 C12 1HF A 104 -12.967 4.660 35.514 1.00 0.00 C HETATM 941 O1 1HF A 104 -12.900 5.189 36.605 1.00 0.00 O HETATM 942 N3 1HF A 104 -13.312 5.324 34.426 1.00 0.00 N HETATM 943 O2 1HF A 104 -12.526 0.343 34.520 1.00 0.00 O HETATM 944 C14 1HF A 104 -12.129 -1.256 36.104 1.00 0.00 C HETATM 945 C15 1HF A 104 -12.029 0.024 36.728 1.00 0.00 C HETATM 946 S1 1HF A 104 -13.914 10.138 29.901 1.00 0.00 S HETATM 947 O3 1HF A 104 -12.503 10.213 30.311 1.00 0.00 O HETATM 948 O4 1HF A 104 -14.286 11.124 28.873 1.00 0.00 O HETATM 949 O5 1HF A 104 -14.841 10.051 31.042 1.00 0.00 O HETATM 0 H9 1HF A 104 -12.211 2.535 37.050 1.00 0.00 H new HETATM 0 H8 1HF A 104 -13.493 6.326 34.482 1.00 0.00 H new HETATM 0 H7 1HF A 104 -14.154 7.058 26.024 1.00 0.00 H new HETATM 0 H6 1HF A 104 -14.155 9.316 27.102 1.00 0.00 H new HETATM 0 H4 1HF A 104 -13.881 7.464 31.002 1.00 0.00 H new HETATM 0 H2 1HF A 104 -14.242 12.026 29.254 1.00 0.00 H new HETATM 0 H12 1HF A 104 -12.619 -1.778 34.053 1.00 0.00 H new HETATM 0 H11 1HF A 104 -11.983 -2.231 36.569 1.00 0.00 H new HETATM 0 H10 1HF A 104 -11.794 0.234 37.771 1.00 0.00 H new HETATM 0 H1 1HF A 104 -14.327 4.347 26.614 1.00 0.00 H new