USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Set 1.1: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 ASN :FLIP amide:sc= -0.0296 F(o=-0.56,f=-0.03) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -155:sc= -0.0312 (180deg=-0.48) USER MOD Single : A 2 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.077) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.878 F(o=-1.4,f=-0.88) USER MOD Single : A 9 GLN : amide:sc= -0.473 K(o=-0.47,f=-2.6!) USER MOD Single : A 11 LYS NZ :NH3+ -132:sc= -0.096 (180deg=-0.623) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.242 X(o=-0.24,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -156:sc= -0.348 (180deg=-0.764) USER MOD Single : A 41 LYS NZ :NH3+ -175:sc= 0.031 (180deg=0.0279) USER MOD Single : A 45 GLN : amide:sc= -1.38 K(o=-1.4,f=-3.9!) USER MOD Single : A 46 MET CE :methyl -106:sc= -1.93 (180deg=-3.89!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.231 K(o=-0.23,f=-2.3!) USER MOD Single : A 55 ASN : amide:sc= -0.0229 K(o=-0.023,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.218 10.752 -3.616 1.00 0.00 N ATOM 2 CA MET A 1 -7.337 10.220 -4.985 1.00 0.00 C ATOM 3 C MET A 1 -8.120 8.917 -4.968 1.00 0.00 C ATOM 4 O MET A 1 -7.810 7.996 -4.212 1.00 0.00 O ATOM 5 CB MET A 1 -5.957 10.061 -5.615 1.00 0.00 C ATOM 6 CG MET A 1 -5.311 11.383 -5.893 1.00 0.00 C ATOM 7 SD MET A 1 -6.022 12.101 -7.415 1.00 0.00 S ATOM 8 CE MET A 1 -4.508 12.540 -8.288 1.00 0.00 C ATOM 0 H1 MET A 1 -7.082 11.782 -3.655 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.085 10.537 -3.083 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.403 10.313 -3.142 1.00 0.00 H new ATOM 0 HA MET A 1 -7.890 10.926 -5.605 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.320 9.479 -4.949 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.045 9.498 -6.544 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.466 12.059 -5.052 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.234 11.257 -6.006 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.759 12.995 -9.246 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.935 13.248 -7.689 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.912 11.643 -8.457 1.00 0.00 H new ATOM 20 N GLN A 2 -9.216 8.895 -5.723 1.00 0.00 N ATOM 21 CA GLN A 2 -10.164 7.791 -5.656 1.00 0.00 C ATOM 22 C GLN A 2 -10.894 7.797 -4.317 1.00 0.00 C ATOM 23 O GLN A 2 -12.012 8.302 -4.209 1.00 0.00 O ATOM 24 CB GLN A 2 -9.507 6.433 -5.919 1.00 0.00 C ATOM 25 CG GLN A 2 -8.677 6.392 -7.187 1.00 0.00 C ATOM 26 CD GLN A 2 -9.443 6.832 -8.411 1.00 0.00 C ATOM 27 OE1 GLN A 2 -8.987 7.648 -9.206 1.00 0.00 O ATOM 28 NE2 GLN A 2 -10.662 6.309 -8.533 1.00 0.00 N ATOM 0 H GLN A 2 -9.467 9.628 -6.386 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.891 7.942 -6.454 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -8.872 6.177 -5.071 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.283 5.670 -5.978 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -7.803 7.032 -7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -8.310 5.377 -7.341 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.998 5.633 -7.847 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.259 6.584 -9.313 1.00 0.00 H new ATOM 37 N ARG A 3 -10.164 7.424 -3.269 1.00 0.00 N ATOM 38 CA ARG A 3 -10.647 7.599 -1.905 1.00 0.00 C ATOM 39 C ARG A 3 -10.252 8.974 -1.375 1.00 0.00 C ATOM 40 O ARG A 3 -9.076 9.242 -1.128 1.00 0.00 O ATOM 41 CB ARG A 3 -10.110 6.508 -0.970 1.00 0.00 C ATOM 42 CG ARG A 3 -9.948 5.141 -1.617 1.00 0.00 C ATOM 43 CD ARG A 3 -8.661 5.026 -2.359 1.00 0.00 C ATOM 44 NE ARG A 3 -7.906 3.843 -1.968 1.00 0.00 N ATOM 45 CZ ARG A 3 -7.142 3.792 -0.875 1.00 0.00 C ATOM 46 NH1 ARG A 3 -6.854 4.887 -0.176 1.00 0.00 N ATOM 47 NH2 ARG A 3 -6.608 2.627 -0.508 1.00 0.00 N ATOM 0 H ARG A 3 -9.239 7.000 -3.339 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.734 7.518 -1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.144 6.827 -0.579 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.784 6.414 -0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.995 4.368 -0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.778 4.962 -2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.862 4.989 -3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.058 5.916 -2.178 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.964 3.013 -2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.220 5.792 -0.472 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.268 4.821 0.656 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.785 1.788 -1.061 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.022 2.574 0.325 1.00 0.00 H new ATOM 61 N GLY A 4 -11.265 9.753 -1.005 1.00 0.00 N ATOM 62 CA GLY A 4 -11.043 10.997 -0.278 1.00 0.00 C ATOM 63 C GLY A 4 -12.351 11.507 0.316 1.00 0.00 C ATOM 64 O GLY A 4 -12.728 11.136 1.428 1.00 0.00 O ATOM 0 H GLY A 4 -12.245 9.544 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.314 10.836 0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.624 11.747 -0.948 1.00 0.00 H new ATOM 68 N ASN A 5 -13.131 12.186 -0.522 1.00 0.00 N ATOM 69 CA ASN A 5 -14.500 12.540 -0.171 1.00 0.00 C ATOM 70 C ASN A 5 -15.361 11.285 -0.065 1.00 0.00 C ATOM 71 O ASN A 5 -15.558 10.569 -1.048 1.00 0.00 O ATOM 72 CB ASN A 5 -15.062 13.608 -1.105 1.00 0.00 C ATOM 73 CG ASN A 5 -15.014 15.006 -0.516 1.00 0.00 C ATOM 74 OD1 ASN A 5 -15.637 15.279 0.520 1.00 0.00 O ATOM 75 ND2 ASN A 5 -14.267 15.896 -1.169 1.00 0.00 N ATOM 0 H ASN A 5 -12.837 12.501 -1.447 1.00 0.00 H new ATOM 0 HA ASN A 5 -14.509 13.001 0.817 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -14.501 13.595 -2.039 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -16.095 13.360 -1.350 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -14.189 16.851 -0.819 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -13.773 15.622 -2.018 1.00 0.00 H new ATOM 82 N PHE A 6 -16.036 11.153 1.074 1.00 0.00 N ATOM 83 CA PHE A 6 -17.066 10.134 1.234 1.00 0.00 C ATOM 84 C PHE A 6 -17.586 10.127 2.668 1.00 0.00 C ATOM 85 O PHE A 6 -17.074 10.842 3.530 1.00 0.00 O ATOM 86 CB PHE A 6 -16.587 8.706 0.865 1.00 0.00 C ATOM 87 CG PHE A 6 -17.564 7.986 -0.019 1.00 0.00 C ATOM 88 CD1 PHE A 6 -17.945 8.622 -1.203 1.00 0.00 C ATOM 89 CD2 PHE A 6 -18.118 6.747 0.301 1.00 0.00 C ATOM 90 CE1 PHE A 6 -18.821 8.015 -2.089 1.00 0.00 C ATOM 91 CE2 PHE A 6 -19.002 6.114 -0.579 1.00 0.00 C ATOM 92 CZ PHE A 6 -19.323 6.745 -1.794 1.00 0.00 C ATOM 0 H PHE A 6 -15.888 11.738 1.897 1.00 0.00 H new ATOM 0 HA PHE A 6 -17.860 10.401 0.537 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.622 8.768 0.361 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -16.434 8.130 1.777 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -17.551 9.601 -1.431 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.862 6.272 1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -19.113 8.519 -2.999 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -19.432 5.155 -0.329 1.00 0.00 H new ATOM 0 HZ PHE A 6 -19.963 6.244 -2.505 1.00 0.00 H new ATOM 102 N ARG A 7 -18.455 9.161 2.953 1.00 0.00 N ATOM 103 CA ARG A 7 -18.868 8.888 4.324 1.00 0.00 C ATOM 104 C ARG A 7 -19.852 7.724 4.360 1.00 0.00 C ATOM 105 O ARG A 7 -20.849 7.716 3.637 1.00 0.00 O ATOM 106 CB ARG A 7 -19.498 10.123 4.982 1.00 0.00 C ATOM 107 CG ARG A 7 -20.513 10.855 4.115 1.00 0.00 C ATOM 108 CD ARG A 7 -21.597 11.467 4.935 1.00 0.00 C ATOM 109 NE ARG A 7 -22.844 10.722 4.839 1.00 0.00 N ATOM 110 CZ ARG A 7 -23.830 11.050 4.001 1.00 0.00 C ATOM 111 NH1 ARG A 7 -23.660 11.967 3.053 1.00 0.00 N ATOM 112 NH2 ARG A 7 -24.994 10.405 4.081 1.00 0.00 N ATOM 0 H ARG A 7 -18.885 8.556 2.254 1.00 0.00 H new ATOM 0 HA ARG A 7 -17.974 8.624 4.889 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -19.985 9.817 5.908 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -18.704 10.818 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -20.008 11.632 3.540 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -20.948 10.159 3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -21.281 11.511 5.977 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -21.763 12.494 4.608 1.00 0.00 H new ATOM 0 HE ARG A 7 -22.971 9.909 5.442 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -22.760 12.437 2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -24.429 12.200 2.425 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -25.123 9.670 4.777 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -25.755 10.646 3.447 1.00 0.00 H new ATOM 126 N ASN A 8 -19.670 6.855 5.350 1.00 0.00 N ATOM 127 CA ASN A 8 -20.652 5.820 5.645 1.00 0.00 C ATOM 128 C ASN A 8 -20.305 5.116 6.952 1.00 0.00 C ATOM 129 O ASN A 8 -19.169 4.690 7.160 1.00 0.00 O ATOM 130 CB ASN A 8 -20.850 4.878 4.460 1.00 0.00 C ATOM 131 CG ASN A 8 -22.116 5.160 3.674 1.00 0.00 C ATOM 132 OD1 ASN A 8 -23.221 5.369 4.389 1.00 0.00 O flip ATOM 133 ND2 ASN A 8 -22.100 5.189 2.434 1.00 0.00 N flip ATOM 0 H ASN A 8 -18.852 6.848 5.960 1.00 0.00 H new ATOM 0 HA ASN A 8 -21.626 6.285 5.798 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -19.991 4.959 3.793 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -20.877 3.850 4.822 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -21.228 5.023 1.931 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -22.959 5.379 1.917 1.00 0.00 H new ATOM 140 N GLN A 9 -21.236 5.185 7.900 1.00 0.00 N ATOM 141 CA GLN A 9 -20.970 4.741 9.262 1.00 0.00 C ATOM 142 C GLN A 9 -19.954 5.660 9.932 1.00 0.00 C ATOM 143 O GLN A 9 -19.308 6.476 9.275 1.00 0.00 O ATOM 144 CB GLN A 9 -20.519 3.280 9.329 1.00 0.00 C ATOM 145 CG GLN A 9 -21.472 2.315 8.650 1.00 0.00 C ATOM 146 CD GLN A 9 -20.867 1.635 7.446 1.00 0.00 C ATOM 147 OE1 GLN A 9 -20.039 2.193 6.731 1.00 0.00 O ATOM 148 NE2 GLN A 9 -21.234 0.368 7.269 1.00 0.00 N ATOM 0 H GLN A 9 -22.179 5.544 7.749 1.00 0.00 H new ATOM 0 HA GLN A 9 -21.911 4.798 9.808 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -19.536 3.191 8.867 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -20.407 2.991 10.374 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -21.786 1.558 9.368 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -22.368 2.854 8.343 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -21.926 -0.054 7.888 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -20.823 -0.181 6.514 1.00 0.00 H new ATOM 157 N ARG A 10 -19.963 5.644 11.262 1.00 0.00 N ATOM 158 CA ARG A 10 -19.200 6.614 12.039 1.00 0.00 C ATOM 159 C ARG A 10 -19.167 6.211 13.507 1.00 0.00 C ATOM 160 O ARG A 10 -18.990 7.041 14.396 1.00 0.00 O ATOM 161 CB ARG A 10 -19.777 8.029 11.897 1.00 0.00 C ATOM 162 CG ARG A 10 -21.210 8.180 12.387 1.00 0.00 C ATOM 163 CD ARG A 10 -22.159 7.367 11.574 1.00 0.00 C ATOM 164 NE ARG A 10 -23.534 7.822 11.719 1.00 0.00 N ATOM 165 CZ ARG A 10 -24.584 6.998 11.690 1.00 0.00 C ATOM 166 NH1 ARG A 10 -24.459 5.725 11.327 1.00 0.00 N ATOM 167 NH2 ARG A 10 -25.795 7.476 11.978 1.00 0.00 N ATOM 0 H ARG A 10 -20.488 4.972 11.822 1.00 0.00 H new ATOM 0 HA ARG A 10 -18.183 6.623 11.646 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -19.143 8.723 12.449 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.733 8.322 10.848 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -21.272 7.875 13.432 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -21.501 9.230 12.344 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -21.870 7.416 10.524 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -22.090 6.322 11.875 1.00 0.00 H new ATOM 0 HE ARG A 10 -23.704 8.819 11.849 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -23.545 5.358 11.062 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -25.277 5.116 11.313 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -25.911 8.461 12.217 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -26.605 6.857 11.959 1.00 0.00 H new ATOM 181 N LYS A 11 -19.229 4.902 13.740 1.00 0.00 N ATOM 182 CA LYS A 11 -19.307 4.380 15.098 1.00 0.00 C ATOM 183 C LYS A 11 -18.052 3.587 15.437 1.00 0.00 C ATOM 184 O LYS A 11 -17.287 3.947 16.328 1.00 0.00 O ATOM 185 CB LYS A 11 -20.533 3.484 15.291 1.00 0.00 C ATOM 186 CG LYS A 11 -21.038 3.428 16.733 1.00 0.00 C ATOM 187 CD LYS A 11 -22.418 2.810 16.858 1.00 0.00 C ATOM 188 CE LYS A 11 -22.749 2.303 18.203 1.00 0.00 C ATOM 189 NZ LYS A 11 -21.813 1.262 18.647 1.00 0.00 N ATOM 0 H LYS A 11 -19.227 4.189 13.010 1.00 0.00 H new ATOM 0 HA LYS A 11 -19.395 5.237 15.766 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -21.337 3.842 14.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -20.288 2.474 14.963 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -20.334 2.855 17.336 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -21.060 4.438 17.143 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -23.161 3.554 16.573 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -22.499 1.989 16.145 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -22.736 3.129 18.914 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -23.762 1.901 18.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -22.347 0.451 19.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -21.231 0.953 17.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -21.198 1.644 19.394 1.00 0.00 H new ATOM 203 N ILE A 12 -17.919 2.430 14.791 1.00 0.00 N ATOM 204 CA ILE A 12 -16.770 1.566 15.010 1.00 0.00 C ATOM 205 C ILE A 12 -15.621 1.961 14.086 1.00 0.00 C ATOM 206 O ILE A 12 -15.792 2.783 13.183 1.00 0.00 O ATOM 207 CB ILE A 12 -17.177 0.055 14.822 1.00 0.00 C ATOM 208 CG1 ILE A 12 -18.308 -0.293 15.825 1.00 0.00 C ATOM 209 CG2 ILE A 12 -15.975 -0.905 14.943 1.00 0.00 C ATOM 210 CD1 ILE A 12 -19.658 -0.664 15.164 1.00 0.00 C ATOM 0 H ILE A 12 -18.593 2.073 14.114 1.00 0.00 H new ATOM 0 HA ILE A 12 -16.423 1.690 16.036 1.00 0.00 H new ATOM 0 HB ILE A 12 -17.548 -0.080 13.806 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -17.981 -1.126 16.447 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -18.464 0.558 16.488 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -16.314 -1.932 14.805 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -15.236 -0.661 14.180 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -15.524 -0.801 15.930 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.391 -0.893 15.937 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.012 0.175 14.565 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.522 -1.536 14.524 1.00 0.00 H new ATOM 222 N ILE A 13 -14.420 1.512 14.437 1.00 0.00 N ATOM 223 CA ILE A 13 -13.199 2.118 13.899 1.00 0.00 C ATOM 224 C ILE A 13 -12.736 1.374 12.658 1.00 0.00 C ATOM 225 O ILE A 13 -11.633 0.822 12.614 1.00 0.00 O ATOM 226 CB ILE A 13 -12.101 2.135 15.037 1.00 0.00 C ATOM 227 CG1 ILE A 13 -11.878 0.688 15.544 1.00 0.00 C ATOM 228 CG2 ILE A 13 -12.458 3.106 16.183 1.00 0.00 C ATOM 229 CD1 ILE A 13 -10.512 0.451 16.233 1.00 0.00 C ATOM 0 H ILE A 13 -14.263 0.739 15.084 1.00 0.00 H new ATOM 0 HA ILE A 13 -13.390 3.145 13.588 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.168 2.512 14.619 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.673 0.436 16.246 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.969 0.003 14.701 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.673 3.081 16.939 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -12.549 4.118 15.788 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -13.404 2.806 16.633 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.443 -0.588 16.556 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.708 0.667 15.530 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.423 1.107 17.099 1.00 0.00 H new ATOM 241 N LYS A 14 -13.496 1.530 11.573 1.00 0.00 N ATOM 242 CA LYS A 14 -13.000 1.201 10.239 1.00 0.00 C ATOM 243 C LYS A 14 -11.798 2.077 9.897 1.00 0.00 C ATOM 244 O LYS A 14 -11.338 2.863 10.729 1.00 0.00 O ATOM 245 CB LYS A 14 -14.077 1.391 9.171 1.00 0.00 C ATOM 246 CG LYS A 14 -14.723 2.778 9.179 1.00 0.00 C ATOM 247 CD LYS A 14 -16.132 2.776 9.738 1.00 0.00 C ATOM 248 CE LYS A 14 -17.061 1.844 9.071 1.00 0.00 C ATOM 249 NZ LYS A 14 -17.793 1.010 10.034 1.00 0.00 N ATOM 0 H LYS A 14 -14.454 1.881 11.593 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.708 0.151 10.250 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -13.637 1.212 8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -14.853 0.639 9.314 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -14.106 3.456 9.769 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -14.743 3.169 8.162 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -16.087 2.525 10.798 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -16.538 3.785 9.666 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.772 2.410 8.469 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -16.503 1.204 8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -18.434 0.370 9.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -17.117 0.450 10.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -18.346 1.619 10.670 1.00 0.00 H new ATOM 263 N CYS A 15 -11.170 1.772 8.768 1.00 0.00 N ATOM 264 CA CYS A 15 -9.809 2.251 8.503 1.00 0.00 C ATOM 265 C CYS A 15 -9.865 3.559 7.722 1.00 0.00 C ATOM 266 O CYS A 15 -10.094 3.558 6.508 1.00 0.00 O ATOM 267 CB CYS A 15 -9.009 1.176 7.772 1.00 0.00 C ATOM 268 SG CYS A 15 -7.239 1.495 7.633 1.00 0.00 S ATOM 0 H CYS A 15 -11.572 1.201 8.025 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.298 2.452 9.444 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.151 0.226 8.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.420 1.059 6.769 1.00 0.00 H new ATOM 273 N PHE A 16 -9.268 4.594 8.322 1.00 0.00 N ATOM 274 CA PHE A 16 -9.215 5.902 7.696 1.00 0.00 C ATOM 275 C PHE A 16 -8.260 5.916 6.508 1.00 0.00 C ATOM 276 O PHE A 16 -8.172 6.921 5.791 1.00 0.00 O ATOM 277 CB PHE A 16 -8.809 7.040 8.675 1.00 0.00 C ATOM 278 CG PHE A 16 -9.951 7.471 9.549 1.00 0.00 C ATOM 279 CD1 PHE A 16 -10.996 8.279 9.100 1.00 0.00 C ATOM 280 CD2 PHE A 16 -9.967 6.996 10.862 1.00 0.00 C ATOM 281 CE1 PHE A 16 -12.064 8.594 9.946 1.00 0.00 C ATOM 282 CE2 PHE A 16 -11.014 7.299 11.718 1.00 0.00 C ATOM 283 CZ PHE A 16 -12.086 8.060 11.246 1.00 0.00 C ATOM 0 H PHE A 16 -8.819 4.543 9.236 1.00 0.00 H new ATOM 0 HA PHE A 16 -10.234 6.094 7.359 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.983 6.701 9.300 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.447 7.896 8.105 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -10.980 8.664 8.091 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.151 6.383 11.216 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -12.861 9.239 9.605 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -11.001 6.950 12.740 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.938 8.239 11.885 1.00 0.00 H new ATOM 293 N ASN A 17 -7.364 4.939 6.470 1.00 0.00 N ATOM 294 CA ASN A 17 -6.116 5.068 5.709 1.00 0.00 C ATOM 295 C ASN A 17 -6.306 4.518 4.304 1.00 0.00 C ATOM 296 O ASN A 17 -6.022 5.183 3.311 1.00 0.00 O ATOM 297 CB ASN A 17 -4.961 4.425 6.482 1.00 0.00 C ATOM 298 CG ASN A 17 -3.603 4.709 5.877 1.00 0.00 C ATOM 299 OD1 ASN A 17 -2.940 5.695 6.245 1.00 0.00 O ATOM 300 ND2 ASN A 17 -3.293 4.009 4.779 1.00 0.00 N ATOM 0 H ASN A 17 -7.472 4.048 6.954 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.849 6.118 5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.976 4.787 7.510 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.115 3.347 6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.489 4.279 4.212 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.861 3.206 4.509 1.00 0.00 H new ATOM 307 N CYS A 18 -6.825 3.291 4.236 1.00 0.00 N ATOM 308 CA CYS A 18 -7.201 2.704 2.958 1.00 0.00 C ATOM 309 C CYS A 18 -8.652 3.024 2.624 1.00 0.00 C ATOM 310 O CYS A 18 -9.061 2.999 1.465 1.00 0.00 O ATOM 311 CB CYS A 18 -6.910 1.210 2.911 1.00 0.00 C ATOM 312 SG CYS A 18 -7.714 0.224 4.193 1.00 0.00 S ATOM 0 H CYS A 18 -6.992 2.693 5.045 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.581 3.157 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.216 0.828 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.832 1.064 2.987 1.00 0.00 H new ATOM 317 N GLY A 19 -9.463 3.146 3.674 1.00 0.00 N ATOM 318 CA GLY A 19 -10.878 3.440 3.509 1.00 0.00 C ATOM 319 C GLY A 19 -11.727 2.241 3.917 1.00 0.00 C ATOM 320 O GLY A 19 -12.945 2.354 4.073 1.00 0.00 O ATOM 0 H GLY A 19 -9.162 3.045 4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -11.148 4.306 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.082 3.700 2.470 1.00 0.00 H new ATOM 324 N LYS A 20 -11.115 1.062 3.859 1.00 0.00 N ATOM 325 CA LYS A 20 -11.850 -0.189 3.986 1.00 0.00 C ATOM 326 C LYS A 20 -12.535 -0.270 5.346 1.00 0.00 C ATOM 327 O LYS A 20 -12.011 0.213 6.350 1.00 0.00 O ATOM 328 CB LYS A 20 -10.932 -1.403 3.818 1.00 0.00 C ATOM 329 CG LYS A 20 -10.424 -1.601 2.390 1.00 0.00 C ATOM 330 CD LYS A 20 -10.997 -2.834 1.718 1.00 0.00 C ATOM 331 CE LYS A 20 -12.114 -2.570 0.792 1.00 0.00 C ATOM 332 NZ LYS A 20 -13.375 -3.152 1.268 1.00 0.00 N ATOM 0 H LYS A 20 -10.110 0.948 3.725 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.598 -0.204 3.193 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.077 -1.295 4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.469 -2.299 4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.675 -0.722 1.797 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.337 -1.675 2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.200 -3.336 1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.338 -3.525 2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.236 -1.494 0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.875 -2.978 -0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.133 -2.943 0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.268 -4.182 1.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.618 -2.744 2.193 1.00 0.00 H new ATOM 346 N GLU A 21 -13.551 -1.133 5.411 1.00 0.00 N ATOM 347 CA GLU A 21 -14.290 -1.334 6.649 1.00 0.00 C ATOM 348 C GLU A 21 -14.082 -2.750 7.171 1.00 0.00 C ATOM 349 O GLU A 21 -14.674 -3.706 6.672 1.00 0.00 O ATOM 350 CB GLU A 21 -15.771 -1.064 6.347 1.00 0.00 C ATOM 351 CG GLU A 21 -16.633 -1.968 5.675 1.00 0.00 C ATOM 352 CD GLU A 21 -17.680 -2.658 6.499 1.00 0.00 C ATOM 353 OE1 GLU A 21 -18.649 -2.098 6.982 1.00 0.00 O ATOM 354 OE2 GLU A 21 -17.514 -3.897 6.529 1.00 0.00 O ATOM 0 H GLU A 21 -13.875 -1.697 4.626 1.00 0.00 H new ATOM 0 HA GLU A 21 -13.937 -0.655 7.426 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -16.242 -0.856 7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -15.798 -0.138 5.772 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -17.136 -1.424 4.876 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.018 -2.733 5.201 1.00 0.00 H new ATOM 361 N GLY A 22 -13.128 -2.886 8.089 1.00 0.00 N ATOM 362 CA GLY A 22 -12.699 -4.200 8.549 1.00 0.00 C ATOM 363 C GLY A 22 -11.599 -4.065 9.595 1.00 0.00 C ATOM 364 O GLY A 22 -11.668 -4.658 10.671 1.00 0.00 O ATOM 0 H GLY A 22 -12.640 -2.104 8.526 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.547 -4.739 8.972 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.337 -4.787 7.705 1.00 0.00 H new ATOM 368 N HIS A 23 -10.474 -3.501 9.156 1.00 0.00 N ATOM 369 CA HIS A 23 -9.324 -3.325 10.035 1.00 0.00 C ATOM 370 C HIS A 23 -9.138 -1.852 10.375 1.00 0.00 C ATOM 371 O HIS A 23 -9.954 -1.006 10.015 1.00 0.00 O ATOM 372 CB HIS A 23 -8.004 -3.881 9.439 1.00 0.00 C ATOM 373 CG HIS A 23 -7.621 -3.188 8.160 1.00 0.00 C ATOM 374 ND1 HIS A 23 -8.175 -3.478 6.938 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.942 -2.023 7.993 1.00 0.00 C ATOM 376 CE1 HIS A 23 -7.808 -2.554 6.063 1.00 0.00 C ATOM 377 NE2 HIS A 23 -7.118 -1.626 6.692 1.00 0.00 N ATOM 0 H HIS A 23 -10.337 -3.161 8.204 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.541 -3.900 10.935 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.201 -3.765 10.167 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.113 -4.949 9.253 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.774 -4.278 6.736 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.368 -1.504 8.747 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -8.037 -2.561 5.008 1.00 0.00 H new ATOM 385 N ILE A 24 -8.079 -1.570 11.129 1.00 0.00 N ATOM 386 CA ILE A 24 -7.832 -0.218 11.610 1.00 0.00 C ATOM 387 C ILE A 24 -6.545 0.337 11.015 1.00 0.00 C ATOM 388 O ILE A 24 -5.666 -0.404 10.577 1.00 0.00 O ATOM 389 CB ILE A 24 -7.804 -0.196 13.187 1.00 0.00 C ATOM 390 CG1 ILE A 24 -6.596 -1.031 13.684 1.00 0.00 C ATOM 391 CG2 ILE A 24 -9.134 -0.664 13.813 1.00 0.00 C ATOM 392 CD1 ILE A 24 -6.417 -1.045 15.222 1.00 0.00 C ATOM 0 H ILE A 24 -7.383 -2.257 11.418 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.647 0.428 11.283 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.683 0.836 13.517 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.711 -2.057 13.335 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.687 -0.639 13.228 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.057 -0.628 14.900 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.941 -0.009 13.485 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -9.345 -1.686 13.498 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.550 -1.652 15.482 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.268 -0.026 15.580 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.308 -1.467 15.688 1.00 0.00 H new ATOM 404 N ALA A 25 -6.341 1.640 11.221 1.00 0.00 N ATOM 405 CA ALA A 25 -5.284 2.342 10.477 1.00 0.00 C ATOM 406 C ALA A 25 -3.962 2.236 11.223 1.00 0.00 C ATOM 407 O ALA A 25 -2.911 2.028 10.599 1.00 0.00 O ATOM 408 CB ALA A 25 -5.718 3.801 10.310 1.00 0.00 C ATOM 0 H ALA A 25 -6.872 2.218 11.873 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.136 1.893 9.495 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.952 4.348 9.760 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.658 3.840 9.759 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.854 4.255 11.292 1.00 0.00 H new ATOM 414 N LYS A 26 -4.068 1.964 12.525 1.00 0.00 N ATOM 415 CA LYS A 26 -2.911 1.633 13.339 1.00 0.00 C ATOM 416 C LYS A 26 -2.212 0.387 12.806 1.00 0.00 C ATOM 417 O LYS A 26 -1.085 0.078 13.198 1.00 0.00 O ATOM 418 CB LYS A 26 -3.294 1.398 14.804 1.00 0.00 C ATOM 419 CG LYS A 26 -2.096 1.182 15.729 1.00 0.00 C ATOM 420 CD LYS A 26 -2.048 -0.211 16.326 1.00 0.00 C ATOM 421 CE LYS A 26 -0.693 -0.776 16.468 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.526 -2.013 15.694 1.00 0.00 N ATOM 0 H LYS A 26 -4.951 1.968 13.035 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.235 2.487 13.286 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.867 2.253 15.161 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.948 0.528 14.864 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.177 1.364 15.172 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.130 1.915 16.535 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.521 -0.187 17.308 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.642 -0.879 15.702 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.042 -0.041 16.139 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.493 -0.978 17.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.440 -2.375 15.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.209 -2.724 16.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.691 -1.817 14.686 1.00 0.00 H new ATOM 436 N ASN A 27 -2.967 -0.420 12.067 1.00 0.00 N ATOM 437 CA ASN A 27 -2.510 -1.750 11.683 1.00 0.00 C ATOM 438 C ASN A 27 -2.540 -1.909 10.169 1.00 0.00 C ATOM 439 O ASN A 27 -2.781 -2.995 9.645 1.00 0.00 O ATOM 440 CB ASN A 27 -3.262 -2.841 12.444 1.00 0.00 C ATOM 441 CG ASN A 27 -2.517 -4.162 12.490 1.00 0.00 C ATOM 442 OD1 ASN A 27 -1.597 -4.288 13.446 1.00 0.00 O flip ATOM 443 ND2 ASN A 27 -2.772 -5.063 11.678 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.896 -0.176 11.723 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.467 -1.869 11.977 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.449 -2.501 13.463 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.234 -2.996 11.977 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.486 -4.919 10.964 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.268 -5.949 11.724 1.00 0.00 H new ATOM 450 N CYS A 28 -2.351 -0.791 9.473 1.00 0.00 N ATOM 451 CA CYS A 28 -2.597 -0.750 8.031 1.00 0.00 C ATOM 452 C CYS A 28 -1.267 -0.774 7.278 1.00 0.00 C ATOM 453 O CYS A 28 -0.758 0.277 6.878 1.00 0.00 O ATOM 454 CB CYS A 28 -3.435 0.475 7.674 1.00 0.00 C ATOM 455 SG CYS A 28 -4.078 0.496 5.989 1.00 0.00 S ATOM 0 H CYS A 28 -2.032 0.090 9.876 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.165 -1.631 7.731 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.274 0.537 8.367 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.829 1.368 7.826 1.00 0.00 H new ATOM 460 N ARG A 29 -0.879 -1.970 6.839 1.00 0.00 N ATOM 461 CA ARG A 29 0.062 -2.102 5.721 1.00 0.00 C ATOM 462 C ARG A 29 -0.703 -2.344 4.429 1.00 0.00 C ATOM 463 O ARG A 29 -0.706 -3.436 3.854 1.00 0.00 O ATOM 464 CB ARG A 29 1.087 -3.203 5.973 1.00 0.00 C ATOM 465 CG ARG A 29 2.463 -2.713 6.409 1.00 0.00 C ATOM 466 CD ARG A 29 3.230 -2.143 5.265 1.00 0.00 C ATOM 467 NE ARG A 29 2.736 -0.831 4.873 1.00 0.00 N ATOM 468 CZ ARG A 29 2.735 0.224 5.690 1.00 0.00 C ATOM 469 NH1 ARG A 29 3.371 0.200 6.858 1.00 0.00 N ATOM 470 NH2 ARG A 29 2.129 1.347 5.303 1.00 0.00 N ATOM 0 H ARG A 29 -1.196 -2.855 7.234 1.00 0.00 H new ATOM 0 HA ARG A 29 0.619 -1.169 5.629 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.697 -3.874 6.739 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.199 -3.790 5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.351 -1.957 7.186 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.022 -3.540 6.847 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.283 -2.067 5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.169 -2.822 4.414 1.00 0.00 H new ATOM 0 HE ARG A 29 2.373 -0.712 3.927 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.875 -0.638 7.147 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.355 1.020 7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.673 1.393 4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.121 2.160 5.918 1.00 0.00 H new ATOM 484 N ALA A 30 -1.470 -1.330 4.048 1.00 0.00 N ATOM 485 CA ALA A 30 -2.332 -1.422 2.868 1.00 0.00 C ATOM 486 C ALA A 30 -1.503 -1.576 1.607 1.00 0.00 C ATOM 487 O ALA A 30 -0.415 -1.002 1.504 1.00 0.00 O ATOM 488 CB ALA A 30 -3.184 -0.145 2.827 1.00 0.00 C ATOM 0 H ALA A 30 -1.515 -0.435 4.535 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.975 -2.300 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.843 -0.175 1.959 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.783 -0.078 3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.532 0.726 2.758 1.00 0.00 H new ATOM 494 N PRO A 31 -1.945 -2.455 0.670 1.00 0.00 N ATOM 495 CA PRO A 31 -1.015 -2.965 -0.320 1.00 0.00 C ATOM 496 C PRO A 31 -0.527 -1.821 -1.211 1.00 0.00 C ATOM 497 O PRO A 31 -1.002 -0.690 -1.091 1.00 0.00 O ATOM 498 CB PRO A 31 -1.846 -4.091 -0.918 1.00 0.00 C ATOM 499 CG PRO A 31 -3.291 -3.650 -0.681 1.00 0.00 C ATOM 500 CD PRO A 31 -3.312 -2.959 0.645 1.00 0.00 C ATOM 0 HA PRO A 31 -0.054 -3.363 0.004 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.637 -4.221 -1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.635 -5.044 -0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.627 -2.980 -1.473 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.964 -4.508 -0.682 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.054 -2.162 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.524 -3.640 1.470 1.00 0.00 H new ATOM 508 N ARG A 32 0.172 -2.198 -2.278 1.00 0.00 N ATOM 509 CA ARG A 32 0.456 -1.277 -3.373 1.00 0.00 C ATOM 510 C ARG A 32 1.371 -0.156 -2.902 1.00 0.00 C ATOM 511 O ARG A 32 0.921 0.925 -2.522 1.00 0.00 O ATOM 512 CB ARG A 32 -0.830 -0.701 -3.977 1.00 0.00 C ATOM 513 CG ARG A 32 -0.852 -0.657 -5.499 1.00 0.00 C ATOM 514 CD ARG A 32 -1.592 -1.817 -6.072 1.00 0.00 C ATOM 515 NE ARG A 32 -0.705 -2.920 -6.413 1.00 0.00 N ATOM 516 CZ ARG A 32 -0.481 -3.957 -5.604 1.00 0.00 C ATOM 517 NH1 ARG A 32 -0.907 -3.960 -4.344 1.00 0.00 N ATOM 518 NH2 ARG A 32 0.231 -4.991 -6.053 1.00 0.00 N ATOM 0 H ARG A 32 0.552 -3.136 -2.407 1.00 0.00 H new ATOM 0 HA ARG A 32 0.963 -1.842 -4.155 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.676 -1.295 -3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.974 0.310 -3.595 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.318 0.271 -5.830 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.170 -0.654 -5.878 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.337 -2.161 -5.355 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.131 -1.497 -6.964 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.231 -2.899 -7.316 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.418 -3.157 -3.976 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.723 -4.765 -3.745 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.597 -4.983 -7.005 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.409 -5.790 -5.445 1.00 0.00 H new ATOM 532 N LYS A 33 2.639 -0.516 -2.683 1.00 0.00 N ATOM 533 CA LYS A 33 3.652 0.484 -2.354 1.00 0.00 C ATOM 534 C LYS A 33 5.012 -0.183 -2.196 1.00 0.00 C ATOM 535 O LYS A 33 5.394 -0.604 -1.105 1.00 0.00 O ATOM 536 CB LYS A 33 3.300 1.254 -1.085 1.00 0.00 C ATOM 537 CG LYS A 33 2.957 2.728 -1.330 1.00 0.00 C ATOM 538 CD LYS A 33 4.028 3.462 -2.114 1.00 0.00 C ATOM 539 CE LYS A 33 3.731 3.640 -3.548 1.00 0.00 C ATOM 540 NZ LYS A 33 4.237 4.920 -4.061 1.00 0.00 N ATOM 0 H LYS A 33 2.982 -1.476 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 33 3.688 1.199 -3.176 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.452 0.769 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.139 1.196 -0.392 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.012 2.791 -1.869 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.811 3.226 -0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.180 4.443 -1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.967 2.918 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.175 2.822 -4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.654 3.588 -3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.007 5.004 -5.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.794 5.703 -3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.269 4.961 -3.936 1.00 0.00 H new ATOM 554 N ARG A 34 5.644 -0.461 -3.337 1.00 0.00 N ATOM 555 CA ARG A 34 6.968 -1.066 -3.337 1.00 0.00 C ATOM 556 C ARG A 34 7.506 -1.171 -4.762 1.00 0.00 C ATOM 557 O ARG A 34 6.820 -1.671 -5.656 1.00 0.00 O ATOM 558 CB ARG A 34 6.959 -2.455 -2.685 1.00 0.00 C ATOM 559 CG ARG A 34 5.933 -3.419 -3.263 1.00 0.00 C ATOM 560 CD ARG A 34 5.278 -4.231 -2.196 1.00 0.00 C ATOM 561 NE ARG A 34 4.487 -5.322 -2.747 1.00 0.00 N ATOM 562 CZ ARG A 34 5.005 -6.288 -3.509 1.00 0.00 C ATOM 563 NH1 ARG A 34 6.319 -6.434 -3.649 1.00 0.00 N ATOM 564 NH2 ARG A 34 4.186 -7.161 -4.098 1.00 0.00 N ATOM 0 H ARG A 34 5.261 -0.277 -4.264 1.00 0.00 H new ATOM 0 HA ARG A 34 7.620 -0.420 -2.749 1.00 0.00 H new ATOM 0 HB2 ARG A 34 7.951 -2.896 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 34 6.769 -2.340 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.175 -2.859 -3.811 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.419 -4.082 -3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.040 -4.636 -1.530 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.637 -3.588 -1.593 1.00 0.00 H new ATOM 0 HE ARG A 34 3.488 -5.350 -2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.957 -5.800 -3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.689 -7.180 -4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.178 -7.085 -3.963 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.568 -7.904 -4.683 1.00 0.00 H new ATOM 578 N GLY A 35 8.813 -0.956 -4.894 1.00 0.00 N ATOM 579 CA GLY A 35 9.531 -1.331 -6.107 1.00 0.00 C ATOM 580 C GLY A 35 10.764 -2.159 -5.755 1.00 0.00 C ATOM 581 O GLY A 35 10.719 -2.994 -4.849 1.00 0.00 O ATOM 0 H GLY A 35 9.395 -0.524 -4.176 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.876 -1.903 -6.764 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.829 -0.436 -6.653 1.00 0.00 H new ATOM 585 N CYS A 36 11.909 -1.728 -6.279 1.00 0.00 N ATOM 586 CA CYS A 36 13.199 -2.194 -5.783 1.00 0.00 C ATOM 587 C CYS A 36 13.847 -1.121 -4.911 1.00 0.00 C ATOM 588 O CYS A 36 14.596 -0.274 -5.402 1.00 0.00 O ATOM 589 CB CYS A 36 14.113 -2.607 -6.934 1.00 0.00 C ATOM 590 SG CYS A 36 15.567 -3.560 -6.429 1.00 0.00 S ATOM 0 H CYS A 36 11.969 -1.058 -7.046 1.00 0.00 H new ATOM 0 HA CYS A 36 13.036 -3.079 -5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 36 13.536 -3.197 -7.646 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.445 -1.711 -7.458 1.00 0.00 H new ATOM 595 N TRP A 37 13.889 -1.432 -3.607 1.00 0.00 N ATOM 596 CA TRP A 37 14.418 -0.467 -2.642 1.00 0.00 C ATOM 597 C TRP A 37 15.885 -0.725 -2.355 1.00 0.00 C ATOM 598 O TRP A 37 16.456 -0.171 -1.410 1.00 0.00 O ATOM 599 CB TRP A 37 13.558 -0.496 -1.368 1.00 0.00 C ATOM 600 CG TRP A 37 13.661 -1.756 -0.583 1.00 0.00 C ATOM 601 CD1 TRP A 37 14.753 -2.234 0.088 1.00 0.00 C ATOM 602 CD2 TRP A 37 12.596 -2.685 -0.317 1.00 0.00 C ATOM 603 NE1 TRP A 37 14.440 -3.402 0.743 1.00 0.00 N ATOM 604 CE2 TRP A 37 13.128 -3.701 0.508 1.00 0.00 C ATOM 605 CE3 TRP A 37 11.261 -2.742 -0.701 1.00 0.00 C ATOM 606 CZ2 TRP A 37 12.363 -4.772 0.949 1.00 0.00 C ATOM 607 CZ3 TRP A 37 10.499 -3.805 -0.261 1.00 0.00 C ATOM 608 CH2 TRP A 37 11.036 -4.805 0.547 1.00 0.00 C ATOM 0 H TRP A 37 13.573 -2.316 -3.209 1.00 0.00 H new ATOM 0 HA TRP A 37 14.363 0.536 -3.066 1.00 0.00 H new ATOM 0 HB2 TRP A 37 13.847 0.339 -0.730 1.00 0.00 H new ATOM 0 HB3 TRP A 37 12.515 -0.339 -1.645 1.00 0.00 H new ATOM 0 HD1 TRP A 37 15.724 -1.761 0.101 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.082 -3.954 1.311 1.00 0.00 H new ATOM 0 HE3 TRP A 37 10.831 -1.974 -1.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 12.782 -5.545 1.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 9.460 -3.863 -0.550 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.406 -5.622 0.867 1.00 0.00 H new ATOM 619 N LYS A 38 16.538 -1.448 -3.259 1.00 0.00 N ATOM 620 CA LYS A 38 17.997 -1.524 -3.271 1.00 0.00 C ATOM 621 C LYS A 38 18.569 -0.449 -4.187 1.00 0.00 C ATOM 622 O LYS A 38 19.324 0.421 -3.754 1.00 0.00 O ATOM 623 CB LYS A 38 18.476 -2.896 -3.754 1.00 0.00 C ATOM 624 CG LYS A 38 19.995 -3.055 -3.775 1.00 0.00 C ATOM 625 CD LYS A 38 20.597 -3.233 -2.394 1.00 0.00 C ATOM 626 CE LYS A 38 20.684 -1.997 -1.595 1.00 0.00 C ATOM 627 NZ LYS A 38 19.849 -2.059 -0.388 1.00 0.00 N ATOM 0 H LYS A 38 16.082 -1.990 -3.993 1.00 0.00 H new ATOM 0 HA LYS A 38 18.346 -1.368 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 38 18.050 -3.665 -3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 38 18.089 -3.071 -4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 38 20.255 -3.916 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 38 20.439 -2.179 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 38 20.002 -3.963 -1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 38 21.598 -3.652 -2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 38 21.721 -1.823 -1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 38 20.375 -1.149 -2.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 19.609 -1.094 -0.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.975 -2.583 -0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 20.370 -2.543 0.370 1.00 0.00 H new ATOM 641 N CYS A 39 18.368 -0.649 -5.488 1.00 0.00 N ATOM 642 CA CYS A 39 18.945 0.232 -6.492 1.00 0.00 C ATOM 643 C CYS A 39 18.207 1.565 -6.520 1.00 0.00 C ATOM 644 O CYS A 39 18.787 2.610 -6.807 1.00 0.00 O ATOM 645 CB CYS A 39 18.973 -0.431 -7.866 1.00 0.00 C ATOM 646 SG CYS A 39 17.373 -1.041 -8.448 1.00 0.00 S ATOM 0 H CYS A 39 17.810 -1.414 -5.868 1.00 0.00 H new ATOM 0 HA CYS A 39 19.981 0.431 -6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 39 19.358 0.285 -8.592 1.00 0.00 H new ATOM 0 HB3 CYS A 39 19.675 -1.264 -7.837 1.00 0.00 H new ATOM 651 N GLY A 40 16.879 1.476 -6.436 1.00 0.00 N ATOM 652 CA GLY A 40 16.046 2.671 -6.409 1.00 0.00 C ATOM 653 C GLY A 40 15.287 2.822 -7.722 1.00 0.00 C ATOM 654 O GLY A 40 14.799 3.901 -8.055 1.00 0.00 O ATOM 0 H GLY A 40 16.364 0.597 -6.386 1.00 0.00 H new ATOM 0 HA2 GLY A 40 15.341 2.612 -5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 40 16.667 3.550 -6.238 1.00 0.00 H new ATOM 658 N LYS A 41 14.976 1.674 -8.327 1.00 0.00 N ATOM 659 CA LYS A 41 14.249 1.662 -9.590 1.00 0.00 C ATOM 660 C LYS A 41 12.966 0.849 -9.456 1.00 0.00 C ATOM 661 O LYS A 41 12.640 0.354 -8.376 1.00 0.00 O ATOM 662 CB LYS A 41 15.094 1.081 -10.725 1.00 0.00 C ATOM 663 CG LYS A 41 15.822 2.137 -11.558 1.00 0.00 C ATOM 664 CD LYS A 41 16.688 1.541 -12.651 1.00 0.00 C ATOM 665 CE LYS A 41 18.135 1.543 -12.363 1.00 0.00 C ATOM 666 NZ LYS A 41 18.547 0.359 -11.599 1.00 0.00 N ATOM 0 H LYS A 41 15.215 0.751 -7.964 1.00 0.00 H new ATOM 0 HA LYS A 41 14.009 2.697 -9.833 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.829 0.395 -10.303 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.450 0.495 -11.381 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.088 2.805 -12.008 1.00 0.00 H new ATOM 0 HG3 LYS A 41 16.444 2.744 -10.900 1.00 0.00 H new ATOM 0 HD2 LYS A 41 16.369 0.514 -12.829 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.515 2.093 -13.574 1.00 0.00 H new ATOM 0 HE2 LYS A 41 18.691 1.581 -13.300 1.00 0.00 H new ATOM 0 HE3 LYS A 41 18.392 2.443 -11.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.552 0.442 -11.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.976 0.289 -10.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.405 -0.494 -12.177 1.00 0.00 H new ATOM 680 N GLU A 42 12.149 0.897 -10.505 1.00 0.00 N ATOM 681 CA GLU A 42 10.791 0.371 -10.437 1.00 0.00 C ATOM 682 C GLU A 42 10.569 -0.670 -11.528 1.00 0.00 C ATOM 683 O GLU A 42 10.099 -0.354 -12.621 1.00 0.00 O ATOM 684 CB GLU A 42 9.831 1.558 -10.593 1.00 0.00 C ATOM 685 CG GLU A 42 9.681 2.323 -11.779 1.00 0.00 C ATOM 686 CD GLU A 42 8.335 2.305 -12.440 1.00 0.00 C ATOM 687 OE1 GLU A 42 7.704 1.291 -12.681 1.00 0.00 O ATOM 688 OE2 GLU A 42 7.897 3.457 -12.649 1.00 0.00 O ATOM 0 H GLU A 42 12.404 1.294 -11.409 1.00 0.00 H new ATOM 0 HA GLU A 42 10.614 -0.127 -9.484 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.839 1.176 -10.353 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.098 2.267 -9.809 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.930 3.359 -11.547 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.417 1.973 -12.502 1.00 0.00 H new ATOM 695 N GLY A 43 10.734 -1.937 -11.152 1.00 0.00 N ATOM 696 CA GLY A 43 10.288 -3.043 -11.989 1.00 0.00 C ATOM 697 C GLY A 43 11.211 -4.246 -11.820 1.00 0.00 C ATOM 698 O GLY A 43 11.491 -4.962 -12.784 1.00 0.00 O ATOM 0 H GLY A 43 11.172 -2.220 -10.275 1.00 0.00 H new ATOM 0 HA2 GLY A 43 9.268 -3.320 -11.723 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.272 -2.733 -13.034 1.00 0.00 H new ATOM 702 N HIS A 44 11.463 -4.599 -10.562 1.00 0.00 N ATOM 703 CA HIS A 44 12.092 -5.875 -10.239 1.00 0.00 C ATOM 704 C HIS A 44 12.272 -6.005 -8.730 1.00 0.00 C ATOM 705 O HIS A 44 12.109 -5.033 -7.990 1.00 0.00 O ATOM 706 CB HIS A 44 13.461 -6.086 -10.933 1.00 0.00 C ATOM 707 CG HIS A 44 14.478 -5.062 -10.530 1.00 0.00 C ATOM 708 ND1 HIS A 44 14.918 -4.049 -11.346 1.00 0.00 N ATOM 709 CD2 HIS A 44 15.272 -5.022 -9.429 1.00 0.00 C ATOM 710 CE1 HIS A 44 15.823 -3.334 -10.695 1.00 0.00 C ATOM 711 NE2 HIS A 44 16.043 -3.892 -9.524 1.00 0.00 N ATOM 0 H HIS A 44 11.242 -4.020 -9.752 1.00 0.00 H new ATOM 0 HA HIS A 44 11.419 -6.645 -10.616 1.00 0.00 H new ATOM 0 HB2 HIS A 44 13.837 -7.080 -10.691 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.325 -6.051 -12.014 1.00 0.00 H new ATOM 0 HD1 HIS A 44 14.599 -3.875 -12.299 1.00 0.00 H new ATOM 0 HD2 HIS A 44 15.292 -5.746 -8.628 1.00 0.00 H new ATOM 0 HE1 HIS A 44 16.302 -2.439 -11.065 1.00 0.00 H new ATOM 719 N GLN A 45 12.841 -7.135 -8.320 1.00 0.00 N ATOM 720 CA GLN A 45 13.292 -7.308 -6.946 1.00 0.00 C ATOM 721 C GLN A 45 14.725 -7.828 -6.918 1.00 0.00 C ATOM 722 O GLN A 45 15.383 -7.926 -7.954 1.00 0.00 O ATOM 723 CB GLN A 45 12.363 -8.208 -6.128 1.00 0.00 C ATOM 724 CG GLN A 45 11.979 -7.626 -4.781 1.00 0.00 C ATOM 725 CD GLN A 45 11.063 -6.432 -4.893 1.00 0.00 C ATOM 726 OE1 GLN A 45 11.385 -5.420 -5.508 1.00 0.00 O ATOM 727 NE2 GLN A 45 9.861 -6.588 -4.340 1.00 0.00 N ATOM 0 H GLN A 45 13.000 -7.944 -8.921 1.00 0.00 H new ATOM 0 HA GLN A 45 13.264 -6.326 -6.473 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.457 -8.398 -6.703 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.849 -9.171 -5.972 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.491 -8.397 -4.185 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.883 -7.334 -4.247 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.638 -7.447 -3.838 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.163 -5.848 -4.419 1.00 0.00 H new ATOM 736 N MET A 46 15.261 -7.957 -5.707 1.00 0.00 N ATOM 737 CA MET A 46 16.687 -8.202 -5.527 1.00 0.00 C ATOM 738 C MET A 46 17.086 -9.524 -6.168 1.00 0.00 C ATOM 739 O MET A 46 18.083 -9.614 -6.881 1.00 0.00 O ATOM 740 CB MET A 46 17.066 -8.148 -4.047 1.00 0.00 C ATOM 741 CG MET A 46 18.414 -7.530 -3.838 1.00 0.00 C ATOM 742 SD MET A 46 19.712 -8.757 -4.219 1.00 0.00 S ATOM 743 CE MET A 46 20.456 -7.984 -5.666 1.00 0.00 C ATOM 0 H MET A 46 14.730 -7.896 -4.838 1.00 0.00 H new ATOM 0 HA MET A 46 17.243 -7.411 -6.031 1.00 0.00 H new ATOM 0 HB2 MET A 46 16.316 -7.576 -3.501 1.00 0.00 H new ATOM 0 HB3 MET A 46 17.061 -9.157 -3.634 1.00 0.00 H new ATOM 0 HG2 MET A 46 18.527 -6.654 -4.477 1.00 0.00 H new ATOM 0 HG3 MET A 46 18.513 -7.188 -2.808 1.00 0.00 H new ATOM 0 HE1 MET A 46 20.159 -8.528 -6.562 1.00 0.00 H new ATOM 0 HE2 MET A 46 20.118 -6.950 -5.741 1.00 0.00 H new ATOM 0 HE3 MET A 46 21.542 -8.005 -5.572 1.00 0.00 H new ATOM 753 N LYS A 47 16.191 -10.505 -6.050 1.00 0.00 N ATOM 754 CA LYS A 47 16.466 -11.841 -6.562 1.00 0.00 C ATOM 755 C LYS A 47 16.664 -11.802 -8.074 1.00 0.00 C ATOM 756 O LYS A 47 17.444 -12.574 -8.630 1.00 0.00 O ATOM 757 CB LYS A 47 15.336 -12.819 -6.233 1.00 0.00 C ATOM 758 CG LYS A 47 15.807 -14.256 -6.009 1.00 0.00 C ATOM 759 CD LYS A 47 16.309 -14.924 -7.275 1.00 0.00 C ATOM 760 CE LYS A 47 17.746 -15.255 -7.271 1.00 0.00 C ATOM 761 NZ LYS A 47 17.991 -16.657 -7.636 1.00 0.00 N ATOM 0 H LYS A 47 15.278 -10.398 -5.608 1.00 0.00 H new ATOM 0 HA LYS A 47 17.378 -12.188 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 47 14.818 -12.473 -5.338 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.610 -12.807 -7.046 1.00 0.00 H new ATOM 0 HG2 LYS A 47 16.603 -14.259 -5.264 1.00 0.00 H new ATOM 0 HG3 LYS A 47 14.984 -14.841 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 47 15.740 -15.840 -7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 47 16.104 -14.268 -8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 47 18.270 -14.602 -7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.160 -15.061 -6.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 19.014 -16.846 -7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 17.513 -17.282 -6.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 17.620 -16.837 -8.591 1.00 0.00 H new ATOM 775 N ASP A 48 16.159 -10.730 -8.681 1.00 0.00 N ATOM 776 CA ASP A 48 16.359 -10.494 -10.102 1.00 0.00 C ATOM 777 C ASP A 48 17.447 -9.445 -10.322 1.00 0.00 C ATOM 778 O ASP A 48 17.940 -9.275 -11.438 1.00 0.00 O ATOM 779 CB ASP A 48 15.044 -10.187 -10.815 1.00 0.00 C ATOM 780 CG ASP A 48 15.217 -9.898 -12.294 1.00 0.00 C ATOM 781 OD1 ASP A 48 15.663 -10.835 -12.992 1.00 0.00 O ATOM 782 OD2 ASP A 48 14.961 -8.776 -12.756 1.00 0.00 O ATOM 0 H ASP A 48 15.609 -10.013 -8.208 1.00 0.00 H new ATOM 0 HA ASP A 48 16.721 -11.412 -10.565 1.00 0.00 H new ATOM 0 HB2 ASP A 48 14.367 -11.033 -10.694 1.00 0.00 H new ATOM 0 HB3 ASP A 48 14.571 -9.329 -10.337 1.00 0.00 H new ATOM 787 N CYS A 49 17.617 -8.586 -9.320 1.00 0.00 N ATOM 788 CA CYS A 49 18.423 -7.383 -9.475 1.00 0.00 C ATOM 789 C CYS A 49 19.881 -7.749 -9.736 1.00 0.00 C ATOM 790 O CYS A 49 20.596 -8.177 -8.829 1.00 0.00 O ATOM 791 CB CYS A 49 18.286 -6.467 -8.260 1.00 0.00 C ATOM 792 SG CYS A 49 18.894 -4.784 -8.523 1.00 0.00 S ATOM 0 H CYS A 49 17.207 -8.703 -8.393 1.00 0.00 H new ATOM 0 HA CYS A 49 18.053 -6.831 -10.339 1.00 0.00 H new ATOM 0 HB2 CYS A 49 17.236 -6.420 -7.972 1.00 0.00 H new ATOM 0 HB3 CYS A 49 18.827 -6.909 -7.423 1.00 0.00 H new ATOM 797 N THR A 50 20.364 -7.359 -10.913 1.00 0.00 N ATOM 798 CA THR A 50 21.791 -7.411 -11.207 1.00 0.00 C ATOM 799 C THR A 50 22.260 -6.084 -11.793 1.00 0.00 C ATOM 800 O THR A 50 23.155 -6.043 -12.637 1.00 0.00 O ATOM 801 CB THR A 50 22.139 -8.611 -12.182 1.00 0.00 C ATOM 802 OG1 THR A 50 20.926 -8.862 -12.961 1.00 0.00 O ATOM 803 CG2 THR A 50 22.631 -9.868 -11.465 1.00 0.00 C ATOM 0 H THR A 50 19.788 -7.004 -11.677 1.00 0.00 H new ATOM 0 HA THR A 50 22.321 -7.586 -10.271 1.00 0.00 H new ATOM 0 HB THR A 50 22.979 -8.337 -12.820 1.00 0.00 H new ATOM 0 HG1 THR A 50 21.086 -9.599 -13.587 1.00 0.00 H new ATOM 0 HG21 THR A 50 22.848 -10.644 -12.199 1.00 0.00 H new ATOM 0 HG22 THR A 50 23.536 -9.636 -10.903 1.00 0.00 H new ATOM 0 HG23 THR A 50 21.860 -10.222 -10.781 1.00 0.00 H new ATOM 811 N GLU A 51 21.501 -5.032 -11.501 1.00 0.00 N ATOM 812 CA GLU A 51 21.676 -3.745 -12.153 1.00 0.00 C ATOM 813 C GLU A 51 21.513 -3.860 -13.659 1.00 0.00 C ATOM 814 O GLU A 51 20.416 -3.699 -14.196 1.00 0.00 O ATOM 815 CB GLU A 51 23.049 -3.193 -11.757 1.00 0.00 C ATOM 816 CG GLU A 51 23.338 -2.562 -10.517 1.00 0.00 C ATOM 817 CD GLU A 51 24.375 -1.479 -10.527 1.00 0.00 C ATOM 818 OE1 GLU A 51 25.230 -1.356 -11.387 1.00 0.00 O ATOM 819 OE2 GLU A 51 24.256 -0.702 -9.555 1.00 0.00 O ATOM 0 H GLU A 51 20.752 -5.050 -10.809 1.00 0.00 H new ATOM 0 HA GLU A 51 20.903 -3.050 -11.824 1.00 0.00 H new ATOM 0 HB2 GLU A 51 23.745 -4.028 -11.840 1.00 0.00 H new ATOM 0 HB3 GLU A 51 23.320 -2.475 -12.531 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.411 -2.139 -10.128 1.00 0.00 H new ATOM 0 HG3 GLU A 51 23.658 -3.330 -9.813 1.00 0.00 H new ATOM 826 N ARG A 52 22.614 -4.161 -14.343 1.00 0.00 N ATOM 827 CA ARG A 52 22.557 -4.495 -15.761 1.00 0.00 C ATOM 828 C ARG A 52 23.678 -5.463 -16.124 1.00 0.00 C ATOM 829 O ARG A 52 24.543 -5.767 -15.301 1.00 0.00 O ATOM 830 CB ARG A 52 22.646 -3.243 -16.642 1.00 0.00 C ATOM 831 CG ARG A 52 21.873 -3.332 -17.950 1.00 0.00 C ATOM 832 CD ARG A 52 21.002 -2.140 -18.158 1.00 0.00 C ATOM 833 NE ARG A 52 19.920 -2.407 -19.095 1.00 0.00 N ATOM 834 CZ ARG A 52 18.824 -3.096 -18.769 1.00 0.00 C ATOM 835 NH1 ARG A 52 18.734 -3.756 -17.618 1.00 0.00 N ATOM 836 NH2 ARG A 52 17.818 -3.169 -19.641 1.00 0.00 N ATOM 0 H ARG A 52 23.551 -4.180 -13.940 1.00 0.00 H new ATOM 0 HA ARG A 52 21.594 -4.970 -15.946 1.00 0.00 H new ATOM 0 HB2 ARG A 52 22.277 -2.389 -16.075 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.694 -3.047 -16.867 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.573 -3.421 -18.781 1.00 0.00 H new ATOM 0 HG3 ARG A 52 21.261 -4.234 -17.951 1.00 0.00 H new ATOM 0 HD2 ARG A 52 20.583 -1.827 -17.202 1.00 0.00 H new ATOM 0 HD3 ARG A 52 21.605 -1.311 -18.529 1.00 0.00 H new ATOM 0 HE ARG A 52 20.003 -2.050 -20.047 1.00 0.00 H new ATOM 0 HH11 ARG A 52 19.514 -3.743 -16.960 1.00 0.00 H new ATOM 0 HH12 ARG A 52 17.885 -4.275 -17.393 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.891 -2.702 -20.545 1.00 0.00 H new ATOM 0 HH22 ARG A 52 16.975 -3.692 -19.404 1.00 0.00 H new ATOM 850 N GLN A 53 23.530 -6.096 -17.285 1.00 0.00 N ATOM 851 CA GLN A 53 24.395 -7.207 -17.662 1.00 0.00 C ATOM 852 C GLN A 53 24.909 -7.020 -19.085 1.00 0.00 C ATOM 853 O GLN A 53 24.479 -6.112 -19.798 1.00 0.00 O ATOM 854 CB GLN A 53 23.713 -8.567 -17.497 1.00 0.00 C ATOM 855 CG GLN A 53 22.478 -8.739 -18.360 1.00 0.00 C ATOM 856 CD GLN A 53 22.534 -9.967 -19.236 1.00 0.00 C ATOM 857 OE1 GLN A 53 23.588 -10.554 -19.468 1.00 0.00 O ATOM 858 NE2 GLN A 53 21.370 -10.340 -19.763 1.00 0.00 N ATOM 0 H GLN A 53 22.821 -5.858 -17.978 1.00 0.00 H new ATOM 0 HA GLN A 53 25.243 -7.202 -16.977 1.00 0.00 H new ATOM 0 HB2 GLN A 53 24.427 -9.354 -17.740 1.00 0.00 H new ATOM 0 HB3 GLN A 53 23.436 -8.700 -16.451 1.00 0.00 H new ATOM 0 HG2 GLN A 53 21.599 -8.798 -17.718 1.00 0.00 H new ATOM 0 HG3 GLN A 53 22.356 -7.857 -18.989 1.00 0.00 H new ATOM 0 HE21 GLN A 53 20.520 -9.821 -19.541 1.00 0.00 H new ATOM 0 HE22 GLN A 53 21.328 -11.144 -20.389 1.00 0.00 H new ATOM 867 N ALA A 54 25.653 -8.016 -19.557 1.00 0.00 N ATOM 868 CA ALA A 54 26.027 -8.091 -20.963 1.00 0.00 C ATOM 869 C ALA A 54 26.864 -6.876 -21.355 1.00 0.00 C ATOM 870 O ALA A 54 27.030 -5.944 -20.568 1.00 0.00 O ATOM 871 CB ALA A 54 24.782 -8.204 -21.837 1.00 0.00 C ATOM 0 H ALA A 54 26.008 -8.782 -18.985 1.00 0.00 H new ATOM 0 HA ALA A 54 26.633 -8.984 -21.119 1.00 0.00 H new ATOM 0 HB1 ALA A 54 25.077 -8.259 -22.885 1.00 0.00 H new ATOM 0 HB2 ALA A 54 24.229 -9.104 -21.568 1.00 0.00 H new ATOM 0 HB3 ALA A 54 24.149 -7.330 -21.684 1.00 0.00 H new ATOM 877 N ASN A 55 27.188 -6.801 -22.643 1.00 0.00 N ATOM 878 CA ASN A 55 27.783 -5.598 -23.210 1.00 0.00 C ATOM 879 C ASN A 55 26.695 -4.652 -23.709 1.00 0.00 C ATOM 880 O ASN A 55 27.015 -3.588 -24.259 1.00 0.00 O ATOM 881 CB ASN A 55 28.846 -5.934 -24.254 1.00 0.00 C ATOM 882 CG ASN A 55 30.098 -6.551 -23.659 1.00 0.00 C ATOM 883 OD1 ASN A 55 30.068 -7.098 -22.547 1.00 0.00 O ATOM 884 ND2 ASN A 55 31.205 -6.465 -24.395 1.00 0.00 N ATOM 885 OXT ASN A 55 25.518 -5.040 -23.747 1.00 0.00 O ATOM 0 H ASN A 55 27.048 -7.559 -23.312 1.00 0.00 H new ATOM 0 HA ASN A 55 28.319 -5.062 -22.427 1.00 0.00 H new ATOM 0 HB2 ASN A 55 28.422 -6.622 -24.985 1.00 0.00 H new ATOM 0 HB3 ASN A 55 29.117 -5.025 -24.792 1.00 0.00 H new ATOM 0 HD21 ASN A 55 32.080 -6.860 -24.049 1.00 0.00 H new ATOM 0 HD22 ASN A 55 31.178 -6.004 -25.305 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -6.343 0.107 6.033 1.00 0.00 ZN HETATM 894 ZN ZN A 57 17.220 -3.293 -8.008 1.00 0.00 ZN