USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 426 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 Set 1.1: A 38 LYS NZ :NH3+ -138:sc=-0.00958 (180deg=0) USER MOD Set 1.2: A 46 MET CE :methyl -134:sc= -0.588 (180deg=-2.03!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -140:sc= -0.384 (180deg=-1.69!) USER MOD Set 2.2: A 47 LYS NZ :NH3+ 139:sc= 1.1 (180deg=-0.237) USER MOD Single : A 1 MET CE :methyl -126:sc= -0.107 (180deg=-0.525) USER MOD Single : A 1 MET N :NH3+ -166:sc= 0 (180deg=-0.0878) USER MOD Single : A 2 GLN : amide:sc= -0.0752 K(o=-0.075,f=-1.7!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc=-0.00133 F(o=-0.56,f=-0.0013) USER MOD Single : A 8 ASN : amide:sc= -0.0118 X(o=-0.012,f=-0.033) USER MOD Single : A 9 GLN : amide:sc= -0.309 X(o=-0.31,f=-0.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -70:sc=-0.000127 USER MOD Single : A 17 ASN : amide:sc= 0.595 K(o=0.59,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0601) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= 0.595 F(o=-0.015,f=0.59) USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.198) USER MOD Single : A 34 LYS NZ :NH3+ 176:sc= 0.856 (180deg=0.829) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 50 THR OG1 : rot -33:sc= -2.02! USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 55 ASN : amide:sc= -0.344 K(o=-0.34,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.325 0.000 0.000 1.00 1.00 N ATOM 2 CA MET A 1 2.073 0.000 -1.245 1.00 1.00 C ATOM 3 C MET A 1 1.616 1.138 -2.160 1.00 1.00 C ATOM 4 O MET A 1 2.425 1.958 -2.589 1.00 1.00 O ATOM 5 CB MET A 1 1.877 -1.339 -1.959 1.00 1.00 C ATOM 6 CG MET A 1 2.739 -2.431 -1.322 1.00 1.00 C ATOM 7 SD MET A 1 4.382 -2.396 -2.017 1.00 1.00 S ATOM 8 CE MET A 1 4.059 -3.125 -3.614 1.00 1.00 C ATOM 0 H1 MET A 1 1.801 -0.615 0.691 1.00 1.00 H new ATOM 0 H2 MET A 1 1.275 0.969 0.375 1.00 1.00 H new ATOM 0 H3 MET A 1 0.363 -0.354 -0.173 1.00 1.00 H new ATOM 0 HA MET A 1 3.128 0.147 -1.013 1.00 1.00 H new ATOM 0 HB2 MET A 1 0.827 -1.628 -1.916 1.00 1.00 H new ATOM 0 HB3 MET A 1 2.136 -1.235 -3.013 1.00 1.00 H new ATOM 0 HG2 MET A 1 2.789 -2.283 -0.243 1.00 1.00 H new ATOM 0 HG3 MET A 1 2.285 -3.408 -1.490 1.00 1.00 H new ATOM 0 HE1 MET A 1 4.726 -3.973 -3.769 1.00 1.00 H new ATOM 0 HE2 MET A 1 3.024 -3.465 -3.656 1.00 1.00 H new ATOM 0 HE3 MET A 1 4.229 -2.383 -4.394 1.00 1.00 H new ATOM 18 N GLN A 2 0.319 1.151 -2.431 1.00 1.00 N ATOM 19 CA GLN A 2 -0.256 2.175 -3.287 1.00 1.00 C ATOM 20 C GLN A 2 0.578 2.333 -4.560 1.00 1.00 C ATOM 21 O GLN A 2 1.526 1.581 -4.782 1.00 1.00 O ATOM 22 CB GLN A 2 -0.380 3.506 -2.543 1.00 1.00 C ATOM 23 CG GLN A 2 0.998 4.114 -2.276 1.00 1.00 C ATOM 24 CD GLN A 2 0.891 5.616 -2.002 1.00 1.00 C ATOM 25 OE1 GLN A 2 -0.031 6.288 -2.435 1.00 1.00 O ATOM 26 NE2 GLN A 2 1.882 6.103 -1.261 1.00 1.00 N ATOM 0 H GLN A 2 -0.350 0.469 -2.073 1.00 1.00 H new ATOM 0 HA GLN A 2 -1.260 1.861 -3.571 1.00 1.00 H new ATOM 0 HB2 GLN A 2 -0.981 4.201 -3.130 1.00 1.00 H new ATOM 0 HB3 GLN A 2 -0.903 3.352 -1.599 1.00 1.00 H new ATOM 0 HG2 GLN A 2 1.460 3.617 -1.423 1.00 1.00 H new ATOM 0 HG3 GLN A 2 1.648 3.943 -3.134 1.00 1.00 H new ATOM 0 HE21 GLN A 2 2.623 5.485 -0.931 1.00 1.00 H new ATOM 0 HE22 GLN A 2 1.901 7.095 -1.023 1.00 1.00 H new ATOM 35 N LYS A 3 0.196 3.317 -5.361 1.00 1.00 N ATOM 36 CA LYS A 3 0.897 3.583 -6.606 1.00 1.00 C ATOM 37 C LYS A 3 0.677 2.417 -7.571 1.00 1.00 C ATOM 38 O LYS A 3 -0.054 2.548 -8.552 1.00 1.00 O ATOM 39 CB LYS A 3 2.372 3.887 -6.335 1.00 1.00 C ATOM 40 CG LYS A 3 2.531 5.207 -5.577 1.00 1.00 C ATOM 41 CD LYS A 3 3.994 5.451 -5.201 1.00 1.00 C ATOM 42 CE LYS A 3 4.331 4.799 -3.859 1.00 1.00 C ATOM 43 NZ LYS A 3 5.557 5.397 -3.286 1.00 1.00 N ATOM 0 H LYS A 3 -0.590 3.940 -5.172 1.00 1.00 H new ATOM 0 HA LYS A 3 0.494 4.474 -7.087 1.00 1.00 H new ATOM 0 HB2 LYS A 3 2.813 3.076 -5.756 1.00 1.00 H new ATOM 0 HB3 LYS A 3 2.916 3.938 -7.278 1.00 1.00 H new ATOM 0 HG2 LYS A 3 2.168 6.030 -6.193 1.00 1.00 H new ATOM 0 HG3 LYS A 3 1.918 5.189 -4.676 1.00 1.00 H new ATOM 0 HD2 LYS A 3 4.645 5.050 -5.978 1.00 1.00 H new ATOM 0 HD3 LYS A 3 4.185 6.523 -5.147 1.00 1.00 H new ATOM 0 HE2 LYS A 3 3.499 4.927 -3.167 1.00 1.00 H new ATOM 0 HE3 LYS A 3 4.471 3.727 -3.994 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 5.772 4.943 -2.375 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 6.352 5.253 -3.941 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.410 6.416 -3.139 1.00 1.00 H new ATOM 56 N GLY A 4 1.321 1.302 -7.258 1.00 1.00 N ATOM 57 CA GLY A 4 1.204 0.113 -8.086 1.00 1.00 C ATOM 58 C GLY A 4 1.770 0.361 -9.485 1.00 1.00 C ATOM 59 O GLY A 4 2.316 1.429 -9.757 1.00 1.00 O ATOM 0 H GLY A 4 1.925 1.197 -6.443 1.00 1.00 H new ATOM 0 HA2 GLY A 4 1.735 -0.715 -7.617 1.00 1.00 H new ATOM 0 HA3 GLY A 4 0.157 -0.181 -8.160 1.00 1.00 H new ATOM 63 N ASN A 5 1.621 -0.643 -10.336 1.00 1.00 N ATOM 64 CA ASN A 5 2.111 -0.548 -11.700 1.00 1.00 C ATOM 65 C ASN A 5 1.740 -1.822 -12.462 1.00 1.00 C ATOM 66 O ASN A 5 1.509 -2.866 -11.855 1.00 1.00 O ATOM 67 CB ASN A 5 3.634 -0.406 -11.730 1.00 1.00 C ATOM 68 CG ASN A 5 4.313 -1.683 -11.229 1.00 1.00 C ATOM 69 OD1 ASN A 5 4.269 -1.837 -9.909 1.00 1.00 O flip ATOM 70 ND2 ASN A 5 4.842 -2.475 -11.991 1.00 1.00 N flip ATOM 0 H ASN A 5 1.167 -1.527 -10.107 1.00 1.00 H new ATOM 0 HA ASN A 5 1.658 0.330 -12.160 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.963 -0.190 -12.746 1.00 1.00 H new ATOM 0 HB3 ASN A 5 3.937 0.438 -11.111 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.840 -2.296 -12.995 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.286 -3.317 -11.624 1.00 1.00 H new ATOM 77 N PHE A 6 1.694 -1.693 -13.780 1.00 1.00 N ATOM 78 CA PHE A 6 1.355 -2.822 -14.630 1.00 1.00 C ATOM 79 C PHE A 6 2.611 -3.447 -15.239 1.00 1.00 C ATOM 80 O PHE A 6 3.703 -2.890 -15.127 1.00 1.00 O ATOM 81 CB PHE A 6 0.471 -2.283 -15.756 1.00 1.00 C ATOM 82 CG PHE A 6 1.032 -1.038 -16.447 1.00 1.00 C ATOM 83 CD1 PHE A 6 1.886 -1.169 -17.496 1.00 1.00 C ATOM 84 CD2 PHE A 6 0.676 0.200 -16.010 1.00 1.00 C ATOM 85 CE1 PHE A 6 2.407 -0.014 -18.137 1.00 1.00 C ATOM 86 CE2 PHE A 6 1.197 1.356 -16.651 1.00 1.00 C ATOM 87 CZ PHE A 6 2.052 1.224 -17.701 1.00 1.00 C ATOM 0 H PHE A 6 1.886 -0.825 -14.280 1.00 1.00 H new ATOM 0 HA PHE A 6 0.848 -3.589 -14.045 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.331 -3.067 -16.500 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.513 -2.048 -15.351 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.169 -2.152 -17.842 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -0.002 0.304 -15.176 1.00 1.00 H new ATOM 0 HE1 PHE A 6 3.085 -0.119 -18.971 1.00 1.00 H new ATOM 0 HE2 PHE A 6 0.914 2.339 -16.305 1.00 1.00 H new ATOM 0 HZ PHE A 6 2.449 2.102 -18.188 1.00 1.00 H new ATOM 97 N ARG A 7 2.416 -4.595 -15.870 1.00 1.00 N ATOM 98 CA ARG A 7 3.520 -5.302 -16.496 1.00 1.00 C ATOM 99 C ARG A 7 4.541 -5.734 -15.441 1.00 1.00 C ATOM 100 O ARG A 7 5.234 -4.898 -14.865 1.00 1.00 O ATOM 101 CB ARG A 7 4.215 -4.425 -17.539 1.00 1.00 C ATOM 102 CG ARG A 7 4.352 -5.162 -18.872 1.00 1.00 C ATOM 103 CD ARG A 7 5.055 -4.288 -19.913 1.00 1.00 C ATOM 104 NE ARG A 7 4.908 -4.885 -21.259 1.00 1.00 N ATOM 105 CZ ARG A 7 5.771 -4.681 -22.276 1.00 1.00 C ATOM 106 NH1 ARG A 7 6.853 -3.892 -22.109 1.00 1.00 N ATOM 107 NH2 ARG A 7 5.541 -5.265 -23.438 1.00 1.00 N ATOM 0 H ARG A 7 1.509 -5.054 -15.961 1.00 1.00 H new ATOM 0 HA ARG A 7 3.111 -6.182 -16.992 1.00 1.00 H new ATOM 0 HB2 ARG A 7 3.646 -3.507 -17.684 1.00 1.00 H new ATOM 0 HB3 ARG A 7 5.201 -4.135 -17.177 1.00 1.00 H new ATOM 0 HG2 ARG A 7 4.915 -6.084 -18.726 1.00 1.00 H new ATOM 0 HG3 ARG A 7 3.365 -5.446 -19.237 1.00 1.00 H new ATOM 0 HD2 ARG A 7 4.630 -3.284 -19.903 1.00 1.00 H new ATOM 0 HD3 ARG A 7 6.111 -4.190 -19.663 1.00 1.00 H new ATOM 0 HE ARG A 7 4.104 -5.489 -21.429 1.00 1.00 H new ATOM 0 HH11 ARG A 7 7.024 -3.444 -21.209 1.00 1.00 H new ATOM 0 HH12 ARG A 7 7.500 -3.743 -22.883 1.00 1.00 H new ATOM 0 HH21 ARG A 7 4.721 -5.860 -23.556 1.00 1.00 H new ATOM 0 HH22 ARG A 7 6.183 -5.121 -24.217 1.00 1.00 H new ATOM 120 N ASN A 8 4.600 -7.039 -15.221 1.00 1.00 N ATOM 121 CA ASN A 8 5.525 -7.592 -14.246 1.00 1.00 C ATOM 122 C ASN A 8 6.947 -7.535 -14.808 1.00 1.00 C ATOM 123 O ASN A 8 7.840 -6.959 -14.189 1.00 1.00 O ATOM 124 CB ASN A 8 5.195 -9.055 -13.942 1.00 1.00 C ATOM 125 CG ASN A 8 4.977 -9.268 -12.443 1.00 1.00 C ATOM 126 OD1 ASN A 8 4.119 -8.663 -11.822 1.00 1.00 O ATOM 127 ND2 ASN A 8 5.799 -10.160 -11.898 1.00 1.00 N ATOM 0 H ASN A 8 4.023 -7.729 -15.701 1.00 1.00 H new ATOM 0 HA ASN A 8 5.441 -7.005 -13.331 1.00 1.00 H new ATOM 0 HB2 ASN A 8 4.300 -9.351 -14.489 1.00 1.00 H new ATOM 0 HB3 ASN A 8 6.007 -9.694 -14.290 1.00 1.00 H new ATOM 0 HD21 ASN A 8 5.733 -10.373 -10.903 1.00 1.00 H new ATOM 0 HD22 ASN A 8 6.496 -10.631 -12.475 1.00 1.00 H new ATOM 134 N GLN A 9 7.112 -8.141 -15.974 1.00 1.00 N ATOM 135 CA GLN A 9 8.411 -8.166 -16.627 1.00 1.00 C ATOM 136 C GLN A 9 8.315 -8.888 -17.972 1.00 1.00 C ATOM 137 O GLN A 9 8.612 -10.078 -18.065 1.00 1.00 O ATOM 138 CB GLN A 9 9.463 -8.819 -15.728 1.00 1.00 C ATOM 139 CG GLN A 9 10.848 -8.763 -16.376 1.00 1.00 C ATOM 140 CD GLN A 9 11.261 -7.318 -16.662 1.00 1.00 C ATOM 141 OE1 GLN A 9 11.318 -6.475 -15.781 1.00 1.00 O ATOM 142 NE2 GLN A 9 11.546 -7.079 -17.939 1.00 1.00 N ATOM 0 H GLN A 9 6.369 -8.618 -16.484 1.00 1.00 H new ATOM 0 HA GLN A 9 8.724 -7.138 -16.810 1.00 1.00 H new ATOM 0 HB2 GLN A 9 9.488 -8.312 -14.764 1.00 1.00 H new ATOM 0 HB3 GLN A 9 9.189 -9.856 -15.536 1.00 1.00 H new ATOM 0 HG2 GLN A 9 11.580 -9.231 -15.718 1.00 1.00 H new ATOM 0 HG3 GLN A 9 10.842 -9.334 -17.304 1.00 1.00 H new ATOM 0 HE21 GLN A 9 11.478 -7.830 -18.626 1.00 1.00 H new ATOM 0 HE22 GLN A 9 11.833 -6.145 -18.231 1.00 1.00 H new ATOM 151 N ARG A 10 7.898 -8.138 -18.982 1.00 1.00 N ATOM 152 CA ARG A 10 7.760 -8.691 -20.318 1.00 1.00 C ATOM 153 C ARG A 10 6.723 -9.816 -20.322 1.00 1.00 C ATOM 154 O ARG A 10 6.767 -10.709 -19.476 1.00 1.00 O ATOM 155 CB ARG A 10 9.095 -9.236 -20.830 1.00 1.00 C ATOM 156 CG ARG A 10 9.701 -8.302 -21.879 1.00 1.00 C ATOM 157 CD ARG A 10 9.833 -9.007 -23.231 1.00 1.00 C ATOM 158 NE ARG A 10 8.494 -9.204 -23.831 1.00 1.00 N ATOM 159 CZ ARG A 10 8.274 -9.361 -25.154 1.00 1.00 C ATOM 160 NH1 ARG A 10 9.303 -9.345 -26.027 1.00 1.00 N ATOM 161 NH2 ARG A 10 7.036 -9.530 -25.580 1.00 1.00 N ATOM 0 H ARG A 10 7.651 -7.152 -18.901 1.00 1.00 H new ATOM 0 HA ARG A 10 7.432 -7.887 -20.977 1.00 1.00 H new ATOM 0 HB2 ARG A 10 9.788 -9.352 -19.997 1.00 1.00 H new ATOM 0 HB3 ARG A 10 8.947 -10.226 -21.261 1.00 1.00 H new ATOM 0 HG2 ARG A 10 9.076 -7.416 -21.987 1.00 1.00 H new ATOM 0 HG3 ARG A 10 10.681 -7.962 -21.545 1.00 1.00 H new ATOM 0 HD2 ARG A 10 10.457 -8.415 -23.900 1.00 1.00 H new ATOM 0 HD3 ARG A 10 10.328 -9.969 -23.102 1.00 1.00 H new ATOM 0 HE ARG A 10 7.688 -9.222 -23.206 1.00 1.00 H new ATOM 0 HH11 ARG A 10 10.256 -9.214 -25.689 1.00 1.00 H new ATOM 0 HH12 ARG A 10 9.127 -9.464 -27.025 1.00 1.00 H new ATOM 0 HH21 ARG A 10 6.264 -9.540 -24.913 1.00 1.00 H new ATOM 0 HH22 ARG A 10 6.851 -9.650 -26.576 1.00 1.00 H new ATOM 174 N LYS A 11 5.814 -9.737 -21.282 1.00 1.00 N ATOM 175 CA LYS A 11 4.767 -10.738 -21.406 1.00 1.00 C ATOM 176 C LYS A 11 3.996 -10.830 -20.088 1.00 1.00 C ATOM 177 O LYS A 11 4.335 -11.633 -19.221 1.00 1.00 O ATOM 178 CB LYS A 11 5.355 -12.073 -21.869 1.00 1.00 C ATOM 179 CG LYS A 11 4.257 -13.123 -22.048 1.00 1.00 C ATOM 180 CD LYS A 11 4.830 -14.538 -21.952 1.00 1.00 C ATOM 181 CE LYS A 11 5.430 -14.978 -23.289 1.00 1.00 C ATOM 182 NZ LYS A 11 4.431 -15.728 -24.083 1.00 1.00 N ATOM 0 H LYS A 11 5.780 -8.996 -21.982 1.00 1.00 H new ATOM 0 HA LYS A 11 4.051 -10.447 -22.175 1.00 1.00 H new ATOM 0 HB2 LYS A 11 5.887 -11.933 -22.810 1.00 1.00 H new ATOM 0 HB3 LYS A 11 6.085 -12.425 -21.140 1.00 1.00 H new ATOM 0 HG2 LYS A 11 3.490 -12.985 -21.286 1.00 1.00 H new ATOM 0 HG3 LYS A 11 3.774 -12.987 -23.016 1.00 1.00 H new ATOM 0 HD2 LYS A 11 5.595 -14.572 -21.177 1.00 1.00 H new ATOM 0 HD3 LYS A 11 4.044 -15.233 -21.655 1.00 1.00 H new ATOM 0 HE2 LYS A 11 5.767 -14.105 -23.848 1.00 1.00 H new ATOM 0 HE3 LYS A 11 6.306 -15.602 -23.113 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 4.854 -16.019 -24.987 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 4.129 -16.571 -23.554 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 3.607 -15.121 -24.266 1.00 1.00 H new ATOM 195 N THR A 12 2.972 -9.995 -19.980 1.00 1.00 N ATOM 196 CA THR A 12 2.150 -9.972 -18.782 1.00 1.00 C ATOM 197 C THR A 12 0.677 -10.173 -19.143 1.00 1.00 C ATOM 198 O THR A 12 0.010 -11.042 -18.584 1.00 1.00 O ATOM 199 CB THR A 12 2.422 -8.658 -18.047 1.00 1.00 C ATOM 200 OG1 THR A 12 3.843 -8.588 -17.976 1.00 1.00 O ATOM 201 CG2 THR A 12 1.977 -8.703 -16.584 1.00 1.00 C ATOM 0 H THR A 12 2.693 -9.330 -20.702 1.00 1.00 H new ATOM 0 HA THR A 12 2.403 -10.794 -18.112 1.00 1.00 H new ATOM 0 HB THR A 12 1.908 -7.843 -18.557 1.00 1.00 H new ATOM 0 HG1 THR A 12 4.173 -9.268 -17.352 1.00 1.00 H new ATOM 0 HG21 THR A 12 2.193 -7.746 -16.109 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.906 -8.899 -16.535 1.00 1.00 H new ATOM 0 HG23 THR A 12 2.515 -9.496 -16.064 1.00 1.00 H new ATOM 209 N VAL A 13 0.212 -9.354 -20.075 1.00 1.00 N ATOM 210 CA VAL A 13 -1.170 -9.431 -20.517 1.00 1.00 C ATOM 211 C VAL A 13 -1.212 -9.431 -22.047 1.00 1.00 C ATOM 212 O VAL A 13 -0.239 -9.056 -22.698 1.00 1.00 O ATOM 213 CB VAL A 13 -1.982 -8.292 -19.897 1.00 1.00 C ATOM 214 CG1 VAL A 13 -2.590 -8.718 -18.559 1.00 1.00 C ATOM 215 CG2 VAL A 13 -1.126 -7.034 -19.734 1.00 1.00 C ATOM 0 H VAL A 13 0.768 -8.634 -20.536 1.00 1.00 H new ATOM 0 HA VAL A 13 -1.628 -10.360 -20.179 1.00 1.00 H new ATOM 0 HB VAL A 13 -2.800 -8.055 -20.577 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -3.162 -7.890 -18.139 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -3.249 -9.573 -18.714 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -1.793 -8.995 -17.869 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -1.727 -6.240 -19.291 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -0.278 -7.252 -19.085 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -0.762 -6.713 -20.710 1.00 1.00 H new ATOM 225 N LYS A 14 -2.351 -9.855 -22.575 1.00 1.00 N ATOM 226 CA LYS A 14 -2.533 -9.909 -24.016 1.00 1.00 C ATOM 227 C LYS A 14 -3.654 -8.949 -24.420 1.00 1.00 C ATOM 228 O LYS A 14 -4.800 -9.119 -24.008 1.00 1.00 O ATOM 229 CB LYS A 14 -2.763 -11.351 -24.473 1.00 1.00 C ATOM 230 CG LYS A 14 -4.160 -11.835 -24.079 1.00 1.00 C ATOM 231 CD LYS A 14 -4.196 -13.359 -23.950 1.00 1.00 C ATOM 232 CE LYS A 14 -5.501 -13.926 -24.512 1.00 1.00 C ATOM 233 NZ LYS A 14 -6.523 -14.030 -23.446 1.00 1.00 N ATOM 0 H LYS A 14 -3.157 -10.164 -22.031 1.00 1.00 H new ATOM 0 HA LYS A 14 -1.629 -9.578 -24.527 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -2.643 -11.417 -25.554 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -2.010 -12.002 -24.028 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -4.453 -11.379 -23.133 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -4.885 -11.512 -24.827 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -3.349 -13.793 -24.481 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -4.094 -13.641 -22.902 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -5.867 -13.285 -25.314 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -5.320 -14.909 -24.947 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -7.056 -14.916 -23.561 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -6.057 -14.025 -22.516 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -7.176 -13.223 -23.511 1.00 1.00 H new ATOM 246 N CYS A 15 -3.283 -7.961 -25.222 1.00 1.00 N ATOM 247 CA CYS A 15 -4.243 -6.974 -25.686 1.00 1.00 C ATOM 248 C CYS A 15 -5.320 -7.696 -26.499 1.00 1.00 C ATOM 249 O CYS A 15 -5.034 -8.252 -27.558 1.00 1.00 O ATOM 250 CB CYS A 15 -3.567 -5.864 -26.493 1.00 1.00 C ATOM 251 SG CYS A 15 -4.827 -4.706 -27.141 1.00 1.00 S ATOM 0 H CYS A 15 -2.331 -7.823 -25.562 1.00 1.00 H new ATOM 0 HA CYS A 15 -4.705 -6.482 -24.830 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -2.857 -5.327 -25.864 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -3.000 -6.296 -27.317 1.00 1.00 H new ATOM 256 N PHE A 16 -6.535 -7.664 -25.971 1.00 1.00 N ATOM 257 CA PHE A 16 -7.655 -8.309 -26.634 1.00 1.00 C ATOM 258 C PHE A 16 -8.273 -7.387 -27.688 1.00 1.00 C ATOM 259 O PHE A 16 -9.354 -7.665 -28.204 1.00 1.00 O ATOM 260 CB PHE A 16 -8.701 -8.606 -25.558 1.00 1.00 C ATOM 261 CG PHE A 16 -8.113 -9.130 -24.246 1.00 1.00 C ATOM 262 CD1 PHE A 16 -7.471 -10.328 -24.219 1.00 1.00 C ATOM 263 CD2 PHE A 16 -8.231 -8.396 -23.107 1.00 1.00 C ATOM 264 CE1 PHE A 16 -6.925 -10.814 -23.002 1.00 1.00 C ATOM 265 CE2 PHE A 16 -7.685 -8.882 -21.890 1.00 1.00 C ATOM 266 CZ PHE A 16 -7.043 -10.080 -21.863 1.00 1.00 C ATOM 0 H PHE A 16 -6.768 -7.202 -25.092 1.00 1.00 H new ATOM 0 HA PHE A 16 -7.318 -9.216 -27.136 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -9.265 -7.696 -25.354 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -9.408 -9.339 -25.946 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -7.376 -10.910 -25.124 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -8.740 -7.444 -23.128 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -6.416 -11.766 -22.981 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -7.780 -8.300 -20.985 1.00 1.00 H new ATOM 0 HZ PHE A 16 -6.627 -10.449 -20.937 1.00 1.00 H new ATOM 276 N ASN A 17 -7.560 -6.308 -27.975 1.00 1.00 N ATOM 277 CA ASN A 17 -8.024 -5.344 -28.958 1.00 1.00 C ATOM 278 C ASN A 17 -7.286 -5.572 -30.278 1.00 1.00 C ATOM 279 O ASN A 17 -7.905 -5.613 -31.340 1.00 1.00 O ATOM 280 CB ASN A 17 -7.742 -3.911 -28.500 1.00 1.00 C ATOM 281 CG ASN A 17 -8.657 -2.916 -29.217 1.00 1.00 C ATOM 282 OD1 ASN A 17 -9.817 -3.181 -29.485 1.00 1.00 O ATOM 283 ND2 ASN A 17 -8.071 -1.760 -29.513 1.00 1.00 N ATOM 0 H ASN A 17 -6.664 -6.080 -27.544 1.00 1.00 H new ATOM 0 HA ASN A 17 -9.099 -5.479 -29.081 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -7.889 -3.834 -27.423 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -6.700 -3.660 -28.698 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -8.597 -1.030 -29.993 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -7.095 -1.603 -29.260 1.00 1.00 H new ATOM 290 N CYS A 18 -5.973 -5.713 -30.169 1.00 1.00 N ATOM 291 CA CYS A 18 -5.144 -5.936 -31.341 1.00 1.00 C ATOM 292 C CYS A 18 -4.740 -7.411 -31.371 1.00 1.00 C ATOM 293 O CYS A 18 -4.667 -8.017 -32.438 1.00 1.00 O ATOM 294 CB CYS A 18 -3.926 -5.010 -31.356 1.00 1.00 C ATOM 295 SG CYS A 18 -3.013 -5.151 -29.776 1.00 1.00 S ATOM 0 H CYS A 18 -5.463 -5.677 -29.286 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.711 -5.698 -32.241 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -3.272 -5.270 -32.188 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -4.244 -3.979 -31.511 1.00 1.00 H new ATOM 300 N GLY A 19 -4.488 -7.947 -30.185 1.00 1.00 N ATOM 301 CA GLY A 19 -4.093 -9.340 -30.062 1.00 1.00 C ATOM 302 C GLY A 19 -2.580 -9.467 -29.876 1.00 1.00 C ATOM 303 O GLY A 19 -1.998 -10.505 -30.185 1.00 1.00 O ATOM 0 H GLY A 19 -4.550 -7.442 -29.301 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -4.606 -9.794 -29.214 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -4.401 -9.889 -30.952 1.00 1.00 H new ATOM 307 N LYS A 20 -1.986 -8.395 -29.372 1.00 1.00 N ATOM 308 CA LYS A 20 -0.552 -8.373 -29.141 1.00 1.00 C ATOM 309 C LYS A 20 -0.279 -8.500 -27.641 1.00 1.00 C ATOM 310 O LYS A 20 -0.974 -7.894 -26.827 1.00 1.00 O ATOM 311 CB LYS A 20 0.075 -7.131 -29.777 1.00 1.00 C ATOM 312 CG LYS A 20 1.284 -7.505 -30.637 1.00 1.00 C ATOM 313 CD LYS A 20 0.843 -8.013 -32.011 1.00 1.00 C ATOM 314 CE LYS A 20 1.095 -6.960 -33.092 1.00 1.00 C ATOM 315 NZ LYS A 20 0.296 -5.743 -32.826 1.00 1.00 N ATOM 0 H LYS A 20 -2.472 -7.535 -29.117 1.00 1.00 H new ATOM 0 HA LYS A 20 -0.076 -9.225 -29.625 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -0.667 -6.618 -30.390 1.00 1.00 H new ATOM 0 HB3 LYS A 20 0.381 -6.434 -28.997 1.00 1.00 H new ATOM 0 HG2 LYS A 20 1.932 -6.637 -30.757 1.00 1.00 H new ATOM 0 HG3 LYS A 20 1.870 -8.273 -30.132 1.00 1.00 H new ATOM 0 HD2 LYS A 20 1.384 -8.927 -32.256 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -0.217 -8.267 -31.986 1.00 1.00 H new ATOM 0 HE2 LYS A 20 2.155 -6.707 -33.122 1.00 1.00 H new ATOM 0 HE3 LYS A 20 0.836 -7.365 -34.070 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 0.400 -5.079 -33.620 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -0.706 -6.002 -32.719 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 0.632 -5.291 -31.951 1.00 1.00 H new ATOM 328 N GLU A 21 0.734 -9.291 -27.321 1.00 1.00 N ATOM 329 CA GLU A 21 1.107 -9.505 -25.933 1.00 1.00 C ATOM 330 C GLU A 21 2.111 -8.441 -25.483 1.00 1.00 C ATOM 331 O GLU A 21 3.134 -8.233 -26.134 1.00 1.00 O ATOM 332 CB GLU A 21 1.671 -10.913 -25.727 1.00 1.00 C ATOM 333 CG GLU A 21 3.024 -11.068 -26.425 1.00 1.00 C ATOM 334 CD GLU A 21 3.184 -12.476 -27.003 1.00 1.00 C ATOM 335 OE1 GLU A 21 3.424 -13.432 -26.250 1.00 1.00 O ATOM 336 OE2 GLU A 21 3.050 -12.558 -28.283 1.00 1.00 O ATOM 0 H GLU A 21 1.308 -9.792 -27.999 1.00 1.00 H new ATOM 0 HA GLU A 21 0.211 -9.415 -25.319 1.00 1.00 H new ATOM 0 HB2 GLU A 21 1.783 -11.112 -24.661 1.00 1.00 H new ATOM 0 HB3 GLU A 21 0.970 -11.651 -26.117 1.00 1.00 H new ATOM 0 HG2 GLU A 21 3.112 -10.331 -27.223 1.00 1.00 H new ATOM 0 HG3 GLU A 21 3.828 -10.868 -25.717 1.00 1.00 H new ATOM 344 N GLY A 22 1.783 -7.796 -24.373 1.00 1.00 N ATOM 345 CA GLY A 22 2.642 -6.759 -23.829 1.00 1.00 C ATOM 346 C GLY A 22 1.816 -5.594 -23.280 1.00 1.00 C ATOM 347 O GLY A 22 2.273 -4.864 -22.401 1.00 1.00 O ATOM 0 H GLY A 22 0.934 -7.972 -23.836 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.262 -7.175 -23.035 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.317 -6.397 -24.605 1.00 1.00 H new ATOM 351 N HIS A 23 0.615 -5.456 -23.821 1.00 1.00 N ATOM 352 CA HIS A 23 -0.280 -4.392 -23.396 1.00 1.00 C ATOM 353 C HIS A 23 -1.720 -4.908 -23.380 1.00 1.00 C ATOM 354 O HIS A 23 -2.006 -5.978 -23.915 1.00 1.00 O ATOM 355 CB HIS A 23 -0.104 -3.152 -24.275 1.00 1.00 C ATOM 356 CG HIS A 23 -0.690 -3.292 -25.659 1.00 1.00 C ATOM 357 ND1 HIS A 23 -0.030 -3.936 -26.691 1.00 1.00 N ATOM 358 CD2 HIS A 23 -1.880 -2.865 -26.171 1.00 1.00 C ATOM 359 CE1 HIS A 23 -0.798 -3.892 -27.770 1.00 1.00 C ATOM 360 NE2 HIS A 23 -1.944 -3.228 -27.446 1.00 1.00 N ATOM 0 H HIS A 23 0.240 -6.063 -24.550 1.00 1.00 H new ATOM 0 HA HIS A 23 -0.030 -4.085 -22.380 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -0.568 -2.299 -23.780 1.00 1.00 H new ATOM 0 HB3 HIS A 23 0.959 -2.929 -24.363 1.00 1.00 H new ATOM 0 HD1 HIS A 23 0.891 -4.371 -26.631 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -2.642 -2.323 -25.630 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -0.558 -4.309 -28.737 1.00 1.00 H new ATOM 368 N ILE A 24 -2.589 -4.123 -22.761 1.00 1.00 N ATOM 369 CA ILE A 24 -3.992 -4.487 -22.668 1.00 1.00 C ATOM 370 C ILE A 24 -4.804 -3.624 -23.635 1.00 1.00 C ATOM 371 O ILE A 24 -4.297 -2.637 -24.167 1.00 1.00 O ATOM 372 CB ILE A 24 -4.473 -4.403 -21.217 1.00 1.00 C ATOM 373 CG1 ILE A 24 -4.545 -2.949 -20.747 1.00 1.00 C ATOM 374 CG2 ILE A 24 -3.598 -5.260 -20.300 1.00 1.00 C ATOM 375 CD1 ILE A 24 -4.953 -2.869 -19.275 1.00 1.00 C ATOM 0 H ILE A 24 -2.348 -3.236 -22.319 1.00 1.00 H new ATOM 0 HA ILE A 24 -4.136 -5.525 -22.968 1.00 1.00 H new ATOM 0 HB ILE A 24 -5.484 -4.807 -21.167 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -3.576 -2.470 -20.886 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -5.263 -2.401 -21.357 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -3.961 -5.183 -19.275 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -3.642 -6.300 -20.623 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -2.567 -4.908 -20.348 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -4.997 -1.825 -18.966 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -5.933 -3.328 -19.144 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -4.220 -3.398 -18.665 1.00 1.00 H new ATOM 387 N ALA A 25 -6.051 -4.026 -23.834 1.00 1.00 N ATOM 388 CA ALA A 25 -6.937 -3.302 -24.729 1.00 1.00 C ATOM 389 C ALA A 25 -7.100 -1.866 -24.225 1.00 1.00 C ATOM 390 O ALA A 25 -7.155 -0.928 -25.020 1.00 1.00 O ATOM 391 CB ALA A 25 -8.274 -4.039 -24.830 1.00 1.00 C ATOM 0 H ALA A 25 -6.469 -4.844 -23.390 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.514 -3.254 -25.733 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -8.939 -3.496 -25.502 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -8.107 -5.044 -25.219 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.730 -4.103 -23.842 1.00 1.00 H new ATOM 397 N LYS A 26 -7.173 -1.739 -22.909 1.00 1.00 N ATOM 398 CA LYS A 26 -7.329 -0.433 -22.290 1.00 1.00 C ATOM 399 C LYS A 26 -6.103 0.426 -22.607 1.00 1.00 C ATOM 400 O LYS A 26 -6.157 1.650 -22.507 1.00 1.00 O ATOM 401 CB LYS A 26 -7.606 -0.580 -20.792 1.00 1.00 C ATOM 402 CG LYS A 26 -7.998 0.764 -20.174 1.00 1.00 C ATOM 403 CD LYS A 26 -6.958 1.220 -19.150 1.00 1.00 C ATOM 404 CE LYS A 26 -6.089 2.346 -19.715 1.00 1.00 C ATOM 405 NZ LYS A 26 -5.430 3.092 -18.620 1.00 1.00 N ATOM 0 H LYS A 26 -7.127 -2.519 -22.253 1.00 1.00 H new ATOM 0 HA LYS A 26 -8.196 0.083 -22.702 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -8.406 -1.304 -20.635 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -6.720 -0.971 -20.291 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -8.095 1.515 -20.958 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -8.973 0.677 -19.694 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -7.459 1.562 -18.245 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -6.328 0.377 -18.866 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -5.336 1.931 -20.385 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -6.703 3.025 -20.307 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -4.844 3.852 -19.021 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -6.153 3.504 -17.997 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -4.829 2.445 -18.072 1.00 1.00 H new ATOM 418 N ASN A 27 -5.028 -0.250 -22.983 1.00 1.00 N ATOM 419 CA ASN A 27 -3.791 0.436 -23.315 1.00 1.00 C ATOM 420 C ASN A 27 -3.506 0.269 -24.809 1.00 1.00 C ATOM 421 O ASN A 27 -2.352 0.310 -25.233 1.00 1.00 O ATOM 422 CB ASN A 27 -2.609 -0.152 -22.541 1.00 1.00 C ATOM 423 CG ASN A 27 -1.585 0.932 -22.198 1.00 1.00 C ATOM 424 OD1 ASN A 27 -1.385 1.094 -20.893 1.00 1.00 O flip ATOM 425 ND2 ASN A 27 -1.013 1.577 -23.062 1.00 1.00 N flip ATOM 0 H ASN A 27 -4.988 -1.266 -23.065 1.00 1.00 H new ATOM 0 HA ASN A 27 -3.908 1.487 -23.051 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -2.967 -0.622 -21.625 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.133 -0.932 -23.135 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.214 1.401 -24.046 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.334 2.292 -22.800 1.00 1.00 H new ATOM 432 N CYS A 28 -4.577 0.085 -25.567 1.00 1.00 N ATOM 433 CA CYS A 28 -4.457 -0.088 -27.004 1.00 1.00 C ATOM 434 C CYS A 28 -4.504 1.293 -27.660 1.00 1.00 C ATOM 435 O CYS A 28 -4.205 2.299 -27.018 1.00 1.00 O ATOM 436 CB CYS A 28 -5.540 -1.019 -27.555 1.00 1.00 C ATOM 437 SG CYS A 28 -5.087 -1.579 -29.237 1.00 1.00 S ATOM 0 H CYS A 28 -5.533 0.052 -25.212 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.506 -0.567 -27.236 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -5.661 -1.879 -26.897 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -6.498 -0.500 -27.581 1.00 1.00 H new ATOM 442 N ARG A 29 -4.881 1.298 -28.930 1.00 1.00 N ATOM 443 CA ARG A 29 -4.971 2.539 -29.680 1.00 1.00 C ATOM 444 C ARG A 29 -5.004 2.251 -31.182 1.00 1.00 C ATOM 445 O ARG A 29 -5.575 3.021 -31.953 1.00 1.00 O ATOM 446 CB ARG A 29 -3.787 3.457 -29.370 1.00 1.00 C ATOM 447 CG ARG A 29 -4.197 4.577 -28.411 1.00 1.00 C ATOM 448 CD ARG A 29 -4.442 5.884 -29.168 1.00 1.00 C ATOM 449 NE ARG A 29 -5.710 5.800 -29.926 1.00 1.00 N ATOM 450 CZ ARG A 29 -6.414 6.874 -30.344 1.00 1.00 C ATOM 451 NH1 ARG A 29 -5.978 8.124 -30.080 1.00 1.00 N ATOM 452 NH2 ARG A 29 -7.535 6.682 -31.014 1.00 1.00 N ATOM 0 H ARG A 29 -5.128 0.462 -29.459 1.00 1.00 H new ATOM 0 HA ARG A 29 -5.892 3.040 -29.382 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.977 2.875 -28.930 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -3.404 3.888 -30.295 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -5.101 4.288 -27.874 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -3.417 4.726 -27.665 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -4.482 6.718 -28.467 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -3.614 6.080 -29.849 1.00 1.00 H new ATOM 0 HE ARG A 29 -6.075 4.873 -30.146 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -5.111 8.263 -29.561 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -6.516 8.930 -30.399 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -7.857 5.734 -31.208 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -8.079 7.482 -31.337 1.00 1.00 H new ATOM 465 N ALA A 30 -4.386 1.139 -31.553 1.00 1.00 N ATOM 466 CA ALA A 30 -4.338 0.740 -32.949 1.00 1.00 C ATOM 467 C ALA A 30 -4.995 -0.633 -33.105 1.00 1.00 C ATOM 468 O ALA A 30 -4.321 -1.659 -33.041 1.00 1.00 O ATOM 469 CB ALA A 30 -2.886 0.749 -33.433 1.00 1.00 C ATOM 0 H ALA A 30 -3.914 0.502 -30.911 1.00 1.00 H new ATOM 0 HA ALA A 30 -4.893 1.444 -33.569 1.00 1.00 H new ATOM 0 HB1 ALA A 30 -2.850 0.450 -34.480 1.00 1.00 H new ATOM 0 HB2 ALA A 30 -2.474 1.753 -33.328 1.00 1.00 H new ATOM 0 HB3 ALA A 30 -2.299 0.051 -32.836 1.00 1.00 H new ATOM 475 N PRO A 31 -6.339 -0.606 -33.313 1.00 1.00 N ATOM 476 CA PRO A 31 -7.095 -1.835 -33.479 1.00 1.00 C ATOM 477 C PRO A 31 -6.859 -2.442 -34.863 1.00 1.00 C ATOM 478 O PRO A 31 -6.128 -1.877 -35.676 1.00 1.00 O ATOM 479 CB PRO A 31 -8.544 -1.441 -33.243 1.00 1.00 C ATOM 480 CG PRO A 31 -8.598 0.069 -33.413 1.00 1.00 C ATOM 481 CD PRO A 31 -7.171 0.591 -33.395 1.00 1.00 C ATOM 0 HA PRO A 31 -6.789 -2.614 -32.781 1.00 1.00 H new ATOM 0 HB2 PRO A 31 -9.205 -1.938 -33.953 1.00 1.00 H new ATOM 0 HB3 PRO A 31 -8.871 -1.734 -32.245 1.00 1.00 H new ATOM 0 HG2 PRO A 31 -9.088 0.330 -34.351 1.00 1.00 H new ATOM 0 HG3 PRO A 31 -9.181 0.523 -32.611 1.00 1.00 H new ATOM 0 HD2 PRO A 31 -6.949 1.167 -34.293 1.00 1.00 H new ATOM 0 HD3 PRO A 31 -7.001 1.250 -32.544 1.00 1.00 H new ATOM 489 N ARG A 32 -7.490 -3.585 -35.089 1.00 1.00 N ATOM 490 CA ARG A 32 -7.357 -4.274 -36.361 1.00 1.00 C ATOM 491 C ARG A 32 -7.956 -3.430 -37.488 1.00 1.00 C ATOM 492 O ARG A 32 -8.649 -2.447 -37.230 1.00 1.00 O ATOM 493 CB ARG A 32 -8.057 -5.635 -36.326 1.00 1.00 C ATOM 494 CG ARG A 32 -9.572 -5.469 -36.192 1.00 1.00 C ATOM 495 CD ARG A 32 -10.041 -5.838 -34.783 1.00 1.00 C ATOM 496 NE ARG A 32 -11.356 -6.514 -34.848 1.00 1.00 N ATOM 497 CZ ARG A 32 -11.540 -7.770 -35.308 1.00 1.00 C ATOM 498 NH1 ARG A 32 -10.492 -8.499 -35.747 1.00 1.00 N ATOM 499 NH2 ARG A 32 -12.760 -8.274 -35.321 1.00 1.00 N ATOM 0 H ARG A 32 -8.095 -4.051 -34.413 1.00 1.00 H new ATOM 0 HA ARG A 32 -6.294 -4.429 -36.544 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -7.827 -6.190 -37.236 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -7.677 -6.222 -35.490 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -9.850 -4.438 -36.413 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -10.077 -6.099 -36.924 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -9.310 -6.492 -34.307 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -10.114 -4.941 -34.168 1.00 1.00 H new ATOM 0 HE ARG A 32 -12.175 -5.999 -34.525 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -9.553 -8.102 -35.733 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -10.639 -9.447 -36.093 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -13.546 -7.716 -34.987 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -12.917 -9.221 -35.665 1.00 1.00 H new ATOM 512 N LYS A 33 -7.666 -3.844 -38.713 1.00 1.00 N ATOM 513 CA LYS A 33 -8.167 -3.137 -39.880 1.00 1.00 C ATOM 514 C LYS A 33 -8.357 -4.130 -41.028 1.00 1.00 C ATOM 515 O LYS A 33 -7.927 -3.874 -42.152 1.00 1.00 O ATOM 516 CB LYS A 33 -7.253 -1.961 -40.228 1.00 1.00 C ATOM 517 CG LYS A 33 -7.750 -0.668 -39.579 1.00 1.00 C ATOM 518 CD LYS A 33 -8.068 0.389 -40.637 1.00 1.00 C ATOM 519 CE LYS A 33 -6.819 1.196 -40.998 1.00 1.00 C ATOM 520 NZ LYS A 33 -6.030 0.494 -42.034 1.00 1.00 N ATOM 0 H LYS A 33 -7.091 -4.660 -38.923 1.00 1.00 H new ATOM 0 HA LYS A 33 -9.143 -2.699 -39.671 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -6.238 -2.173 -39.892 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -7.212 -1.836 -41.310 1.00 1.00 H new ATOM 0 HG2 LYS A 33 -8.641 -0.874 -38.986 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -6.993 -0.286 -38.894 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -8.465 -0.093 -41.530 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -8.843 1.059 -40.265 1.00 1.00 H new ATOM 0 HE2 LYS A 33 -7.108 2.183 -41.359 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -6.208 1.349 -40.108 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -5.294 1.131 -42.401 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -5.583 -0.348 -41.619 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -6.657 0.205 -42.812 1.00 1.00 H new ATOM 533 N LYS A 34 -9.003 -5.241 -40.707 1.00 1.00 N ATOM 534 CA LYS A 34 -9.255 -6.273 -41.699 1.00 1.00 C ATOM 535 C LYS A 34 -9.948 -7.461 -41.027 1.00 1.00 C ATOM 536 O LYS A 34 -10.908 -8.009 -41.565 1.00 1.00 O ATOM 537 CB LYS A 34 -7.962 -6.646 -42.425 1.00 1.00 C ATOM 538 CG LYS A 34 -6.829 -6.907 -41.430 1.00 1.00 C ATOM 539 CD LYS A 34 -5.525 -6.262 -41.902 1.00 1.00 C ATOM 540 CE LYS A 34 -4.314 -6.928 -41.244 1.00 1.00 C ATOM 541 NZ LYS A 34 -4.183 -8.330 -41.700 1.00 1.00 N ATOM 0 H LYS A 34 -9.360 -5.449 -39.774 1.00 1.00 H new ATOM 0 HA LYS A 34 -9.930 -5.903 -42.470 1.00 1.00 H new ATOM 0 HB2 LYS A 34 -8.127 -7.534 -43.035 1.00 1.00 H new ATOM 0 HB3 LYS A 34 -7.677 -5.842 -43.103 1.00 1.00 H new ATOM 0 HG2 LYS A 34 -7.101 -6.511 -40.452 1.00 1.00 H new ATOM 0 HG3 LYS A 34 -6.685 -7.981 -41.311 1.00 1.00 H new ATOM 0 HD2 LYS A 34 -5.446 -6.345 -42.986 1.00 1.00 H new ATOM 0 HD3 LYS A 34 -5.534 -5.198 -41.663 1.00 1.00 H new ATOM 0 HE2 LYS A 34 -3.408 -6.373 -41.489 1.00 1.00 H new ATOM 0 HE3 LYS A 34 -4.421 -6.900 -40.160 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 -3.319 -8.747 -41.298 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 -5.010 -8.876 -41.385 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 -4.128 -8.354 -42.738 1.00 1.00 H new ATOM 554 N GLY A 35 -9.433 -7.823 -39.861 1.00 1.00 N ATOM 555 CA GLY A 35 -9.990 -8.936 -39.111 1.00 1.00 C ATOM 556 C GLY A 35 -8.890 -9.708 -38.379 1.00 1.00 C ATOM 557 O GLY A 35 -7.967 -9.110 -37.828 1.00 1.00 O ATOM 0 H GLY A 35 -8.636 -7.366 -39.418 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -10.720 -8.565 -38.391 1.00 1.00 H new ATOM 0 HA3 GLY A 35 -10.521 -9.606 -39.787 1.00 1.00 H new ATOM 561 N CYS A 36 -9.025 -11.026 -38.396 1.00 1.00 N ATOM 562 CA CYS A 36 -8.055 -11.887 -37.741 1.00 1.00 C ATOM 563 C CYS A 36 -6.731 -11.783 -38.501 1.00 1.00 C ATOM 564 O CYS A 36 -6.652 -12.154 -39.671 1.00 1.00 O ATOM 565 CB CYS A 36 -8.550 -13.332 -37.651 1.00 1.00 C ATOM 566 SG CYS A 36 -7.425 -14.314 -36.594 1.00 1.00 S ATOM 0 H CYS A 36 -9.792 -11.519 -38.853 1.00 1.00 H new ATOM 0 HA CYS A 36 -7.909 -11.558 -36.712 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -9.560 -13.354 -37.241 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -8.601 -13.770 -38.648 1.00 1.00 H new ATOM 571 N TRP A 37 -5.724 -11.278 -37.804 1.00 1.00 N ATOM 572 CA TRP A 37 -4.407 -11.121 -38.398 1.00 1.00 C ATOM 573 C TRP A 37 -3.608 -12.395 -38.120 1.00 1.00 C ATOM 574 O TRP A 37 -2.389 -12.417 -38.286 1.00 1.00 O ATOM 575 CB TRP A 37 -3.718 -9.857 -37.879 1.00 1.00 C ATOM 576 CG TRP A 37 -2.760 -9.213 -38.883 1.00 1.00 C ATOM 577 CD1 TRP A 37 -2.008 -9.819 -39.812 1.00 1.00 C ATOM 578 CD2 TRP A 37 -2.480 -7.804 -39.021 1.00 1.00 C ATOM 579 NE1 TRP A 37 -1.267 -8.908 -40.536 1.00 1.00 N ATOM 580 CE2 TRP A 37 -1.563 -7.644 -40.040 1.00 1.00 C ATOM 581 CE3 TRP A 37 -2.985 -6.702 -38.309 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -1.071 -6.395 -40.439 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -2.483 -5.461 -38.720 1.00 1.00 C ATOM 584 CH2 TRP A 37 -1.560 -5.282 -39.744 1.00 1.00 C ATOM 0 H TRP A 37 -5.793 -10.972 -36.833 1.00 1.00 H new ATOM 0 HA TRP A 37 -4.484 -10.987 -39.477 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -4.480 -9.129 -37.601 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -3.166 -10.103 -36.972 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -1.985 -10.887 -39.974 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -0.621 -9.123 -41.295 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -3.703 -6.804 -37.509 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -0.353 -6.296 -41.240 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -2.838 -4.581 -38.205 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -1.222 -4.289 -40.002 1.00 1.00 H new ATOM 595 N LYS A 38 -4.327 -13.427 -37.702 1.00 1.00 N ATOM 596 CA LYS A 38 -3.700 -14.702 -37.399 1.00 1.00 C ATOM 597 C LYS A 38 -4.013 -15.698 -38.518 1.00 1.00 C ATOM 598 O LYS A 38 -3.127 -16.415 -38.981 1.00 1.00 O ATOM 599 CB LYS A 38 -4.117 -15.187 -36.009 1.00 1.00 C ATOM 600 CG LYS A 38 -3.134 -16.232 -35.476 1.00 1.00 C ATOM 601 CD LYS A 38 -1.872 -15.566 -34.924 1.00 1.00 C ATOM 602 CE LYS A 38 -2.160 -14.861 -33.597 1.00 1.00 C ATOM 603 NZ LYS A 38 -1.299 -13.667 -33.448 1.00 1.00 N ATOM 0 H LYS A 38 -5.338 -13.406 -37.566 1.00 1.00 H new ATOM 0 HA LYS A 38 -2.616 -14.594 -37.362 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -4.162 -14.341 -35.323 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -5.119 -15.614 -36.054 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -3.612 -16.820 -34.692 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -2.865 -16.924 -36.274 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -1.094 -16.316 -34.780 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -1.491 -14.845 -35.647 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -3.209 -14.568 -33.554 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -1.987 -15.548 -32.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -0.944 -13.615 -32.472 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -0.496 -13.734 -34.105 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -1.851 -12.812 -33.662 1.00 1.00 H new ATOM 616 N CYS A 39 -5.275 -15.709 -38.920 1.00 1.00 N ATOM 617 CA CYS A 39 -5.716 -16.605 -39.975 1.00 1.00 C ATOM 618 C CYS A 39 -5.993 -15.772 -41.228 1.00 1.00 C ATOM 619 O CYS A 39 -5.972 -16.293 -42.342 1.00 1.00 O ATOM 620 CB CYS A 39 -6.938 -17.421 -39.551 1.00 1.00 C ATOM 621 SG CYS A 39 -8.260 -16.305 -38.956 1.00 1.00 S ATOM 0 H CYS A 39 -6.006 -15.112 -38.534 1.00 1.00 H new ATOM 0 HA CYS A 39 -4.932 -17.332 -40.189 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -7.301 -18.012 -40.392 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -6.662 -18.123 -38.764 1.00 1.00 H new ATOM 626 N GLY A 40 -6.245 -14.491 -41.004 1.00 1.00 N ATOM 627 CA GLY A 40 -6.526 -13.580 -42.101 1.00 1.00 C ATOM 628 C GLY A 40 -8.029 -13.496 -42.373 1.00 1.00 C ATOM 629 O GLY A 40 -8.471 -12.698 -43.198 1.00 1.00 O ATOM 0 H GLY A 40 -6.261 -14.062 -40.079 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -6.140 -12.589 -41.863 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -6.009 -13.916 -42.999 1.00 1.00 H new ATOM 633 N LYS A 41 -8.774 -14.332 -41.664 1.00 1.00 N ATOM 634 CA LYS A 41 -10.218 -14.363 -41.819 1.00 1.00 C ATOM 635 C LYS A 41 -10.837 -13.213 -41.021 1.00 1.00 C ATOM 636 O LYS A 41 -10.448 -12.964 -39.881 1.00 1.00 O ATOM 637 CB LYS A 41 -10.769 -15.739 -41.441 1.00 1.00 C ATOM 638 CG LYS A 41 -11.371 -16.443 -42.659 1.00 1.00 C ATOM 639 CD LYS A 41 -12.722 -15.830 -43.034 1.00 1.00 C ATOM 640 CE LYS A 41 -12.600 -14.961 -44.287 1.00 1.00 C ATOM 641 NZ LYS A 41 -13.623 -15.345 -45.285 1.00 1.00 N ATOM 0 H LYS A 41 -8.404 -14.993 -40.981 1.00 1.00 H new ATOM 0 HA LYS A 41 -10.492 -14.212 -42.863 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -9.971 -16.351 -41.020 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -11.529 -15.630 -40.667 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -10.686 -16.366 -43.503 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -11.496 -17.504 -42.445 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -13.450 -16.623 -43.206 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -13.095 -15.229 -42.205 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -12.719 -13.911 -44.021 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -11.604 -15.070 -44.717 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -13.526 -14.746 -46.129 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -13.491 -16.342 -45.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -14.571 -15.218 -44.877 1.00 1.00 H new ATOM 654 N GLU A 42 -11.790 -12.542 -41.653 1.00 1.00 N ATOM 655 CA GLU A 42 -12.466 -11.425 -41.016 1.00 1.00 C ATOM 656 C GLU A 42 -13.788 -11.886 -40.400 1.00 1.00 C ATOM 657 O GLU A 42 -14.543 -12.628 -41.026 1.00 1.00 O ATOM 658 CB GLU A 42 -12.692 -10.283 -42.010 1.00 1.00 C ATOM 659 CG GLU A 42 -13.814 -10.626 -42.992 1.00 1.00 C ATOM 660 CD GLU A 42 -13.991 -9.516 -44.031 1.00 1.00 C ATOM 661 OE1 GLU A 42 -13.563 -9.672 -45.184 1.00 1.00 O ATOM 662 OE2 GLU A 42 -14.599 -8.462 -43.604 1.00 1.00 O ATOM 0 H GLU A 42 -12.109 -12.751 -42.599 1.00 1.00 H new ATOM 0 HA GLU A 42 -11.828 -11.047 -40.217 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -12.943 -9.370 -41.470 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -11.771 -10.086 -42.559 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -13.588 -11.567 -43.494 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -14.747 -10.772 -42.448 1.00 1.00 H new ATOM 670 N GLY A 43 -14.028 -11.426 -39.181 1.00 1.00 N ATOM 671 CA GLY A 43 -15.246 -11.782 -38.473 1.00 1.00 C ATOM 672 C GLY A 43 -14.955 -12.094 -37.004 1.00 1.00 C ATOM 673 O GLY A 43 -15.706 -11.686 -36.118 1.00 1.00 O ATOM 0 H GLY A 43 -13.400 -10.810 -38.665 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -15.962 -10.963 -38.540 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -15.707 -12.648 -38.948 1.00 1.00 H new ATOM 677 N HIS A 44 -13.864 -12.815 -36.790 1.00 1.00 N ATOM 678 CA HIS A 44 -13.465 -13.186 -35.443 1.00 1.00 C ATOM 679 C HIS A 44 -12.174 -12.454 -35.070 1.00 1.00 C ATOM 680 O HIS A 44 -11.619 -11.715 -35.881 1.00 1.00 O ATOM 681 CB HIS A 44 -13.344 -14.706 -35.312 1.00 1.00 C ATOM 682 CG HIS A 44 -12.133 -15.287 -36.001 1.00 1.00 C ATOM 683 ND1 HIS A 44 -12.226 -16.148 -37.081 1.00 1.00 N ATOM 684 CD2 HIS A 44 -10.802 -15.122 -35.754 1.00 1.00 C ATOM 685 CE1 HIS A 44 -11.001 -16.481 -37.458 1.00 1.00 C ATOM 686 NE2 HIS A 44 -10.119 -15.844 -36.634 1.00 1.00 N ATOM 0 H HIS A 44 -13.244 -13.152 -37.527 1.00 1.00 H new ATOM 0 HA HIS A 44 -14.234 -12.878 -34.734 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -13.308 -14.968 -34.254 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -14.241 -15.168 -35.724 1.00 1.00 H new ATOM 0 HD1 HIS A 44 -13.092 -16.471 -37.513 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -10.376 -14.508 -34.974 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -10.745 -17.141 -38.274 1.00 1.00 H new ATOM 694 N GLN A 45 -11.733 -12.686 -33.842 1.00 1.00 N ATOM 695 CA GLN A 45 -10.518 -12.059 -33.352 1.00 1.00 C ATOM 696 C GLN A 45 -9.541 -13.120 -32.842 1.00 1.00 C ATOM 697 O GLN A 45 -9.870 -14.305 -32.805 1.00 1.00 O ATOM 698 CB GLN A 45 -10.833 -11.033 -32.262 1.00 1.00 C ATOM 699 CG GLN A 45 -11.798 -9.964 -32.776 1.00 1.00 C ATOM 700 CD GLN A 45 -11.931 -8.816 -31.773 1.00 1.00 C ATOM 701 OE1 GLN A 45 -11.421 -7.725 -31.968 1.00 1.00 O ATOM 702 NE2 GLN A 45 -12.643 -9.122 -30.692 1.00 1.00 N ATOM 0 H GLN A 45 -12.196 -13.300 -33.172 1.00 1.00 H new ATOM 0 HA GLN A 45 -10.047 -11.528 -34.179 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -11.269 -11.536 -31.399 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -9.910 -10.562 -31.924 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -11.443 -9.577 -33.731 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -12.777 -10.409 -32.956 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -13.042 -10.055 -30.592 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -12.790 -8.423 -29.963 1.00 1.00 H new ATOM 711 N MET A 46 -8.360 -12.656 -32.460 1.00 1.00 N ATOM 712 CA MET A 46 -7.333 -13.551 -31.953 1.00 1.00 C ATOM 713 C MET A 46 -7.821 -14.297 -30.710 1.00 1.00 C ATOM 714 O MET A 46 -7.560 -15.489 -30.554 1.00 1.00 O ATOM 715 CB MET A 46 -6.080 -12.745 -31.606 1.00 1.00 C ATOM 716 CG MET A 46 -4.815 -13.473 -32.066 1.00 1.00 C ATOM 717 SD MET A 46 -4.102 -14.378 -30.703 1.00 1.00 S ATOM 718 CE MET A 46 -2.651 -13.384 -30.397 1.00 1.00 C ATOM 0 H MET A 46 -8.091 -11.672 -32.491 1.00 1.00 H new ATOM 0 HA MET A 46 -7.102 -14.284 -32.726 1.00 1.00 H new ATOM 0 HB2 MET A 46 -6.132 -11.764 -32.079 1.00 1.00 H new ATOM 0 HB3 MET A 46 -6.037 -12.578 -30.530 1.00 1.00 H new ATOM 0 HG2 MET A 46 -5.055 -14.156 -32.881 1.00 1.00 H new ATOM 0 HG3 MET A 46 -4.093 -12.755 -32.454 1.00 1.00 H new ATOM 0 HE1 MET A 46 -1.783 -14.033 -30.279 1.00 1.00 H new ATOM 0 HE2 MET A 46 -2.488 -12.710 -31.238 1.00 1.00 H new ATOM 0 HE3 MET A 46 -2.794 -12.801 -29.487 1.00 1.00 H new ATOM 728 N LYS A 47 -8.521 -13.564 -29.856 1.00 1.00 N ATOM 729 CA LYS A 47 -9.048 -14.142 -28.631 1.00 1.00 C ATOM 730 C LYS A 47 -10.123 -15.174 -28.980 1.00 1.00 C ATOM 731 O LYS A 47 -10.463 -16.023 -28.157 1.00 1.00 O ATOM 732 CB LYS A 47 -9.536 -13.041 -27.687 1.00 1.00 C ATOM 733 CG LYS A 47 -9.825 -13.603 -26.293 1.00 1.00 C ATOM 734 CD LYS A 47 -10.891 -12.772 -25.577 1.00 1.00 C ATOM 735 CE LYS A 47 -10.251 -11.782 -24.601 1.00 1.00 C ATOM 736 NZ LYS A 47 -9.671 -12.498 -23.443 1.00 1.00 N ATOM 0 H LYS A 47 -8.735 -12.576 -29.988 1.00 1.00 H new ATOM 0 HA LYS A 47 -8.263 -14.670 -28.090 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -8.783 -12.256 -27.618 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -10.438 -12.583 -28.092 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -10.160 -14.637 -26.376 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -8.908 -13.611 -25.703 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -11.488 -12.230 -26.310 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -11.570 -13.432 -25.038 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -9.474 -11.211 -25.110 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -10.998 -11.067 -24.257 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -8.754 -12.074 -23.197 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -10.316 -12.424 -22.630 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -9.535 -13.500 -23.687 1.00 1.00 H new ATOM 749 N ASP A 48 -10.627 -15.066 -30.200 1.00 1.00 N ATOM 750 CA ASP A 48 -11.656 -15.980 -30.668 1.00 1.00 C ATOM 751 C ASP A 48 -11.133 -16.752 -31.881 1.00 1.00 C ATOM 752 O ASP A 48 -11.909 -17.371 -32.608 1.00 1.00 O ATOM 753 CB ASP A 48 -12.913 -15.220 -31.096 1.00 1.00 C ATOM 754 CG ASP A 48 -14.218 -15.731 -30.483 1.00 1.00 C ATOM 755 OD1 ASP A 48 -15.054 -14.945 -30.014 1.00 1.00 O ATOM 756 OD2 ASP A 48 -14.363 -17.013 -30.498 1.00 1.00 O ATOM 0 H ASP A 48 -10.343 -14.360 -30.879 1.00 1.00 H new ATOM 0 HA ASP A 48 -11.905 -16.656 -29.850 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -12.792 -14.170 -30.831 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -12.996 -15.268 -32.182 1.00 1.00 H new ATOM 762 N CYS A 49 -9.822 -16.690 -32.062 1.00 1.00 N ATOM 763 CA CYS A 49 -9.187 -17.376 -33.174 1.00 1.00 C ATOM 764 C CYS A 49 -9.014 -18.848 -32.795 1.00 1.00 C ATOM 765 O CYS A 49 -8.187 -19.181 -31.947 1.00 1.00 O ATOM 766 CB CYS A 49 -7.856 -16.724 -33.555 1.00 1.00 C ATOM 767 SG CYS A 49 -7.081 -17.645 -34.933 1.00 1.00 S ATOM 0 H CYS A 49 -9.182 -16.175 -31.457 1.00 1.00 H new ATOM 0 HA CYS A 49 -9.819 -17.302 -34.059 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -8.020 -15.687 -33.847 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -7.188 -16.711 -32.694 1.00 1.00 H new ATOM 772 N THR A 50 -9.807 -19.690 -33.441 1.00 1.00 N ATOM 773 CA THR A 50 -9.751 -21.119 -33.182 1.00 1.00 C ATOM 774 C THR A 50 -8.781 -21.799 -34.151 1.00 1.00 C ATOM 775 O THR A 50 -8.705 -23.025 -34.200 1.00 1.00 O ATOM 776 CB THR A 50 -11.176 -21.670 -33.263 1.00 1.00 C ATOM 777 OG1 THR A 50 -11.059 -23.007 -32.787 1.00 1.00 O ATOM 778 CG2 THR A 50 -11.662 -21.829 -34.705 1.00 1.00 C ATOM 0 H THR A 50 -10.492 -19.410 -34.143 1.00 1.00 H new ATOM 0 HA THR A 50 -9.363 -21.325 -32.184 1.00 1.00 H new ATOM 0 HB THR A 50 -11.852 -21.007 -32.724 1.00 1.00 H new ATOM 0 HG1 THR A 50 -10.187 -23.371 -33.046 1.00 1.00 H new ATOM 0 HG21 THR A 50 -12.678 -22.223 -34.705 1.00 1.00 H new ATOM 0 HG22 THR A 50 -11.649 -20.859 -35.202 1.00 1.00 H new ATOM 0 HG23 THR A 50 -11.006 -22.518 -35.236 1.00 1.00 H new ATOM 786 N GLU A 51 -8.063 -20.972 -34.897 1.00 1.00 N ATOM 787 CA GLU A 51 -7.101 -21.478 -35.861 1.00 1.00 C ATOM 788 C GLU A 51 -6.109 -22.421 -35.176 1.00 1.00 C ATOM 789 O GLU A 51 -5.483 -23.252 -35.832 1.00 1.00 O ATOM 790 CB GLU A 51 -6.372 -20.331 -36.563 1.00 1.00 C ATOM 791 CG GLU A 51 -5.193 -19.835 -35.723 1.00 1.00 C ATOM 792 CD GLU A 51 -3.960 -20.716 -35.937 1.00 1.00 C ATOM 793 OE1 GLU A 51 -3.867 -21.416 -36.956 1.00 1.00 O ATOM 794 OE2 GLU A 51 -3.078 -20.654 -34.998 1.00 1.00 O ATOM 0 H GLU A 51 -8.128 -19.955 -34.853 1.00 1.00 H new ATOM 0 HA GLU A 51 -7.641 -22.041 -36.622 1.00 1.00 H new ATOM 0 HB2 GLU A 51 -6.014 -20.665 -37.537 1.00 1.00 H new ATOM 0 HB3 GLU A 51 -7.066 -19.510 -36.743 1.00 1.00 H new ATOM 0 HG2 GLU A 51 -4.959 -18.804 -35.990 1.00 1.00 H new ATOM 0 HG3 GLU A 51 -5.467 -19.836 -34.668 1.00 1.00 H new ATOM 802 N ARG A 52 -5.997 -22.260 -33.866 1.00 1.00 N ATOM 803 CA ARG A 52 -5.092 -23.086 -33.085 1.00 1.00 C ATOM 804 C ARG A 52 -5.284 -24.562 -33.436 1.00 1.00 C ATOM 805 O ARG A 52 -4.334 -25.342 -33.400 1.00 1.00 O ATOM 806 CB ARG A 52 -5.323 -22.890 -31.586 1.00 1.00 C ATOM 807 CG ARG A 52 -6.802 -23.061 -31.232 1.00 1.00 C ATOM 808 CD ARG A 52 -6.974 -23.436 -29.759 1.00 1.00 C ATOM 809 NE ARG A 52 -7.032 -22.212 -28.929 1.00 1.00 N ATOM 810 CZ ARG A 52 -5.948 -21.590 -28.420 1.00 1.00 C ATOM 811 NH1 ARG A 52 -4.709 -22.073 -28.653 1.00 1.00 N ATOM 812 NH2 ARG A 52 -6.117 -20.503 -27.691 1.00 1.00 N ATOM 0 H ARG A 52 -6.518 -21.570 -33.325 1.00 1.00 H new ATOM 0 HA ARG A 52 -4.073 -22.782 -33.326 1.00 1.00 H new ATOM 0 HB2 ARG A 52 -4.726 -23.609 -31.025 1.00 1.00 H new ATOM 0 HB3 ARG A 52 -4.987 -21.896 -31.289 1.00 1.00 H new ATOM 0 HG2 ARG A 52 -7.339 -22.135 -31.440 1.00 1.00 H new ATOM 0 HG3 ARG A 52 -7.243 -23.834 -31.861 1.00 1.00 H new ATOM 0 HD2 ARG A 52 -7.886 -24.018 -29.627 1.00 1.00 H new ATOM 0 HD3 ARG A 52 -6.145 -24.065 -29.436 1.00 1.00 H new ATOM 0 HE ARG A 52 -7.949 -21.813 -28.729 1.00 1.00 H new ATOM 0 HH11 ARG A 52 -4.587 -22.914 -29.217 1.00 1.00 H new ATOM 0 HH12 ARG A 52 -3.895 -21.597 -28.265 1.00 1.00 H new ATOM 0 HH21 ARG A 52 -7.057 -20.145 -27.520 1.00 1.00 H new ATOM 0 HH22 ARG A 52 -5.308 -20.021 -27.299 1.00 1.00 H new ATOM 825 N GLN A 53 -6.521 -24.902 -33.769 1.00 1.00 N ATOM 826 CA GLN A 53 -6.851 -26.271 -34.126 1.00 1.00 C ATOM 827 C GLN A 53 -8.279 -26.349 -34.668 1.00 1.00 C ATOM 828 O GLN A 53 -8.488 -26.699 -35.829 1.00 1.00 O ATOM 829 CB GLN A 53 -6.666 -27.209 -32.931 1.00 1.00 C ATOM 830 CG GLN A 53 -5.343 -27.971 -33.032 1.00 1.00 C ATOM 831 CD GLN A 53 -5.434 -29.324 -32.323 1.00 1.00 C ATOM 832 OE1 GLN A 53 -6.135 -29.492 -31.338 1.00 1.00 O ATOM 833 NE2 GLN A 53 -4.688 -30.276 -32.876 1.00 1.00 N ATOM 0 H GLN A 53 -7.307 -24.252 -33.799 1.00 1.00 H new ATOM 0 HA GLN A 53 -6.168 -26.596 -34.910 1.00 1.00 H new ATOM 0 HB2 GLN A 53 -6.689 -26.634 -32.006 1.00 1.00 H new ATOM 0 HB3 GLN A 53 -7.495 -27.916 -32.887 1.00 1.00 H new ATOM 0 HG2 GLN A 53 -5.085 -28.122 -34.080 1.00 1.00 H new ATOM 0 HG3 GLN A 53 -4.543 -27.378 -32.590 1.00 1.00 H new ATOM 0 HE21 GLN A 53 -4.124 -30.068 -33.700 1.00 1.00 H new ATOM 0 HE22 GLN A 53 -4.680 -31.214 -32.476 1.00 1.00 H new ATOM 842 N ALA A 54 -9.226 -26.018 -33.803 1.00 1.00 N ATOM 843 CA ALA A 54 -10.629 -26.046 -34.181 1.00 1.00 C ATOM 844 C ALA A 54 -11.479 -25.569 -33.002 1.00 1.00 C ATOM 845 O ALA A 54 -10.997 -25.494 -31.873 1.00 1.00 O ATOM 846 CB ALA A 54 -11.006 -27.456 -34.639 1.00 1.00 C ATOM 0 H ALA A 54 -9.049 -25.729 -32.841 1.00 1.00 H new ATOM 0 HA ALA A 54 -10.816 -25.371 -35.017 1.00 1.00 H new ATOM 0 HB1 ALA A 54 -12.058 -27.477 -34.923 1.00 1.00 H new ATOM 0 HB2 ALA A 54 -10.394 -27.736 -35.496 1.00 1.00 H new ATOM 0 HB3 ALA A 54 -10.835 -28.161 -33.825 1.00 1.00 H new ATOM 852 N ASN A 55 -12.731 -25.258 -33.305 1.00 1.00 N ATOM 853 CA ASN A 55 -13.654 -24.790 -32.284 1.00 1.00 C ATOM 854 C ASN A 55 -13.848 -25.888 -31.236 1.00 1.00 C ATOM 855 O ASN A 55 -12.883 -26.346 -30.626 1.00 1.00 O ATOM 856 CB ASN A 55 -15.022 -24.464 -32.886 1.00 1.00 C ATOM 857 CG ASN A 55 -15.565 -25.649 -33.687 1.00 1.00 C ATOM 858 OD1 ASN A 55 -15.859 -26.708 -33.157 1.00 1.00 O ATOM 859 ND2 ASN A 55 -15.681 -25.413 -34.991 1.00 1.00 N ATOM 0 H ASN A 55 -13.128 -25.321 -34.242 1.00 1.00 H new ATOM 0 HA ASN A 55 -13.233 -23.890 -31.836 1.00 1.00 H new ATOM 0 HB2 ASN A 55 -15.721 -24.207 -32.090 1.00 1.00 H new ATOM 0 HB3 ASN A 55 -14.940 -23.590 -33.533 1.00 1.00 H new ATOM 0 HD21 ASN A 55 -16.034 -26.141 -35.612 1.00 1.00 H new ATOM 0 HD22 ASN A 55 -15.417 -24.504 -35.370 1.00 1.00 H new TER 866 ASN A 55 HETATM 867 ZN ZN A 56 -3.659 -3.253 -28.557 1.00 1.00 ZN HETATM 868 ZN ZN A 57 -8.191 -16.536 -36.618 1.00 1.00 ZN