USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 433 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 32 HIS HD1 : A 32 HIS ND1 : A 63 ZNZN :(H bumps) USER MOD Set 1.1: A 23 CYS SG : rot -144:sc= 1 USER MOD Set 1.2: A 30 SER OG : rot -79:sc= 0.107 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.0959 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.0721 X(o=-0.072,f=-0.0021) USER MOD Single : A 8 HIS : no HD1:sc= -3.18! C(o=-3.2!,f=-8.1!) USER MOD Single : A 9 MET CE :methyl -124:sc= -0.09 (180deg=-3.12!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 72:sc= 0.59 USER MOD Single : A 29 SER OG : rot 150:sc= 0.458 USER MOD Single : A 31 TYR OH : rot -130:sc= 1.18 USER MOD Single : A 34 HIS :FLIP no HE2:sc= -0.0777 F(o=-1.1,f=-0.078) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -152:sc= -0.119 (180deg=-0.583) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.224 14.027 -2.030 1.00 0.00 N ATOM 2 CA GLY A 1 -12.071 15.228 -2.238 1.00 0.00 C ATOM 3 C GLY A 1 -11.930 16.226 -1.103 1.00 0.00 C ATOM 4 O GLY A 1 -11.009 16.115 -0.296 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.584 13.909 -2.841 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.664 14.143 -1.161 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.830 13.186 -1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.797 15.707 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.114 14.925 -2.327 1.00 0.00 H new ATOM 10 N PRO A 2 -12.787 17.262 -1.056 1.00 0.00 N ATOM 11 CA PRO A 2 -12.702 18.317 -0.046 1.00 0.00 C ATOM 12 C PRO A 2 -13.554 18.036 1.197 1.00 0.00 C ATOM 13 O PRO A 2 -13.672 18.886 2.083 1.00 0.00 O ATOM 14 CB PRO A 2 -13.243 19.526 -0.801 1.00 0.00 C ATOM 15 CG PRO A 2 -14.272 18.961 -1.725 1.00 0.00 C ATOM 16 CD PRO A 2 -13.835 17.552 -2.055 1.00 0.00 C ATOM 0 HA PRO A 2 -11.691 18.433 0.345 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.680 20.256 -0.120 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.453 20.036 -1.352 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.255 18.961 -1.255 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.351 19.563 -2.630 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.664 16.849 -1.980 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.448 17.481 -3.072 1.00 0.00 H new ATOM 24 N LEU A 3 -14.192 16.871 1.238 1.00 0.00 N ATOM 25 CA LEU A 3 -15.069 16.530 2.357 1.00 0.00 C ATOM 26 C LEU A 3 -14.259 16.085 3.569 1.00 0.00 C ATOM 27 O LEU A 3 -14.598 16.410 4.705 1.00 0.00 O ATOM 28 CB LEU A 3 -16.071 15.442 1.957 1.00 0.00 C ATOM 29 CG LEU A 3 -17.165 15.894 0.985 1.00 0.00 C ATOM 30 CD1 LEU A 3 -17.968 14.699 0.493 1.00 0.00 C ATOM 31 CD2 LEU A 3 -18.079 16.917 1.643 1.00 0.00 C ATOM 0 H LEU A 3 -14.121 16.152 0.518 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.626 17.427 2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.524 14.614 1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.545 15.056 2.860 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.687 16.365 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.741 15.039 -0.197 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.305 14.002 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.434 14.199 1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.849 17.225 0.936 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.549 16.474 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.495 17.786 1.945 1.00 0.00 H new ATOM 43 N GLY A 4 -13.157 15.388 3.321 1.00 0.00 N ATOM 44 CA GLY A 4 -12.289 14.971 4.404 1.00 0.00 C ATOM 45 C GLY A 4 -12.424 13.497 4.724 1.00 0.00 C ATOM 46 O GLY A 4 -11.717 12.975 5.590 1.00 0.00 O ATOM 0 H GLY A 4 -12.850 15.105 2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.254 15.188 4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.520 15.555 5.295 1.00 0.00 H new ATOM 50 N SER A 5 -13.302 12.816 4.010 1.00 0.00 N ATOM 51 CA SER A 5 -13.494 11.389 4.205 1.00 0.00 C ATOM 52 C SER A 5 -12.774 10.607 3.112 1.00 0.00 C ATOM 53 O SER A 5 -13.041 10.800 1.925 1.00 0.00 O ATOM 54 CB SER A 5 -14.986 11.062 4.202 1.00 0.00 C ATOM 55 OG SER A 5 -15.755 12.208 4.536 1.00 0.00 O ATOM 0 H SER A 5 -13.894 13.228 3.289 1.00 0.00 H new ATOM 0 HA SER A 5 -13.073 11.101 5.168 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.280 10.695 3.219 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.189 10.262 4.914 1.00 0.00 H new ATOM 0 HG SER A 5 -16.707 11.977 4.527 1.00 0.00 H new ATOM 61 N ASP A 6 -11.849 9.747 3.511 1.00 0.00 N ATOM 62 CA ASP A 6 -11.087 8.954 2.555 1.00 0.00 C ATOM 63 C ASP A 6 -10.658 7.639 3.170 1.00 0.00 C ATOM 64 O ASP A 6 -10.901 7.379 4.351 1.00 0.00 O ATOM 65 CB ASP A 6 -9.845 9.707 2.084 1.00 0.00 C ATOM 66 CG ASP A 6 -9.650 9.605 0.586 1.00 0.00 C ATOM 67 OD1 ASP A 6 -9.683 8.475 0.050 1.00 0.00 O ATOM 68 OD2 ASP A 6 -9.467 10.655 -0.063 1.00 0.00 O ATOM 0 H ASP A 6 -11.607 9.580 4.488 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.737 8.763 1.701 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -9.929 10.756 2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.966 9.309 2.591 1.00 0.00 H new ATOM 73 N HIS A 7 -9.944 6.855 2.383 1.00 0.00 N ATOM 74 CA HIS A 7 -9.400 5.593 2.846 1.00 0.00 C ATOM 75 C HIS A 7 -8.145 5.833 3.673 1.00 0.00 C ATOM 76 O HIS A 7 -7.049 5.970 3.128 1.00 0.00 O ATOM 77 CB HIS A 7 -9.085 4.686 1.655 1.00 0.00 C ATOM 78 CG HIS A 7 -9.109 3.229 1.992 1.00 0.00 C ATOM 79 ND1 HIS A 7 -9.186 2.267 1.015 1.00 0.00 N ATOM 80 CD2 HIS A 7 -9.071 2.630 3.206 1.00 0.00 C ATOM 81 CE1 HIS A 7 -9.195 1.109 1.651 1.00 0.00 C ATOM 82 NE2 HIS A 7 -9.128 1.279 2.978 1.00 0.00 N ATOM 0 H HIS A 7 -9.726 7.074 1.411 1.00 0.00 H new ATOM 0 HA HIS A 7 -10.142 5.100 3.474 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.806 4.879 0.861 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.101 4.944 1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.008 3.121 4.166 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.249 0.147 1.163 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.121 0.543 3.685 1.00 0.00 H new ATOM 90 N HIS A 8 -8.332 5.924 4.986 1.00 0.00 N ATOM 91 CA HIS A 8 -7.241 6.182 5.929 1.00 0.00 C ATOM 92 C HIS A 8 -6.707 7.604 5.762 1.00 0.00 C ATOM 93 O HIS A 8 -7.330 8.571 6.205 1.00 0.00 O ATOM 94 CB HIS A 8 -6.093 5.174 5.764 1.00 0.00 C ATOM 95 CG HIS A 8 -6.499 3.734 5.831 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.585 3.320 6.561 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.916 2.657 5.257 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.637 2.007 6.417 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.646 1.562 5.636 1.00 0.00 N ATOM 0 H HIS A 8 -9.244 5.821 5.430 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.651 6.067 6.932 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -5.607 5.354 4.805 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.350 5.363 6.539 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.043 2.660 4.622 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.384 1.374 6.872 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.468 0.593 5.373 1.00 0.00 H new ATOM 107 N MET A 9 -5.566 7.725 5.098 1.00 0.00 N ATOM 108 CA MET A 9 -4.961 9.022 4.842 1.00 0.00 C ATOM 109 C MET A 9 -5.306 9.499 3.436 1.00 0.00 C ATOM 110 O MET A 9 -5.368 8.705 2.497 1.00 0.00 O ATOM 111 CB MET A 9 -3.439 8.953 5.011 1.00 0.00 C ATOM 112 CG MET A 9 -2.981 8.043 6.142 1.00 0.00 C ATOM 113 SD MET A 9 -1.229 7.624 6.032 1.00 0.00 S ATOM 114 CE MET A 9 -0.494 9.091 6.751 1.00 0.00 C ATOM 0 H MET A 9 -5.039 6.935 4.725 1.00 0.00 H new ATOM 0 HA MET A 9 -5.360 9.732 5.566 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.996 8.606 4.078 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.058 9.958 5.191 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.174 8.532 7.097 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.571 7.127 6.127 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.216 9.525 6.047 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.275 9.818 6.973 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.025 8.824 7.672 1.00 0.00 H new ATOM 124 N GLU A 10 -5.546 10.795 3.301 1.00 0.00 N ATOM 125 CA GLU A 10 -5.904 11.378 2.012 1.00 0.00 C ATOM 126 C GLU A 10 -4.665 11.562 1.140 1.00 0.00 C ATOM 127 O GLU A 10 -4.763 11.948 -0.026 1.00 0.00 O ATOM 128 CB GLU A 10 -6.616 12.717 2.211 1.00 0.00 C ATOM 129 CG GLU A 10 -6.141 13.498 3.426 1.00 0.00 C ATOM 130 CD GLU A 10 -6.559 14.951 3.373 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.398 15.581 2.308 1.00 0.00 O ATOM 132 OE2 GLU A 10 -7.046 15.474 4.399 1.00 0.00 O ATOM 0 H GLU A 10 -5.500 11.465 4.068 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.583 10.693 1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.472 13.329 1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.687 12.537 2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.542 13.039 4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.055 13.437 3.493 1.00 0.00 H new ATOM 139 N PHE A 11 -3.510 11.222 1.692 1.00 0.00 N ATOM 140 CA PHE A 11 -2.258 11.278 0.960 1.00 0.00 C ATOM 141 C PHE A 11 -1.339 10.166 1.438 1.00 0.00 C ATOM 142 O PHE A 11 -1.417 9.746 2.590 1.00 0.00 O ATOM 143 CB PHE A 11 -1.582 12.646 1.136 1.00 0.00 C ATOM 144 CG PHE A 11 -1.417 13.073 2.570 1.00 0.00 C ATOM 145 CD1 PHE A 11 -0.284 12.720 3.287 1.00 0.00 C ATOM 146 CD2 PHE A 11 -2.393 13.830 3.196 1.00 0.00 C ATOM 147 CE1 PHE A 11 -0.131 13.111 4.604 1.00 0.00 C ATOM 148 CE2 PHE A 11 -2.243 14.223 4.512 1.00 0.00 C ATOM 149 CZ PHE A 11 -1.113 13.864 5.216 1.00 0.00 C ATOM 0 H PHE A 11 -3.416 10.901 2.656 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.465 11.141 -0.101 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.601 12.618 0.662 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.169 13.399 0.610 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.488 12.133 2.811 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.280 14.116 2.650 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.755 12.828 5.153 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.012 14.812 4.990 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.996 14.171 6.245 1.00 0.00 H new ATOM 159 N CYS A 12 -0.452 9.706 0.571 1.00 0.00 N ATOM 160 CA CYS A 12 0.502 8.681 0.947 1.00 0.00 C ATOM 161 C CYS A 12 1.571 9.293 1.838 1.00 0.00 C ATOM 162 O CYS A 12 2.054 10.387 1.559 1.00 0.00 O ATOM 163 CB CYS A 12 1.119 8.039 -0.297 1.00 0.00 C ATOM 164 SG CYS A 12 2.916 7.940 -0.272 1.00 0.00 S ATOM 0 H CYS A 12 -0.374 10.026 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.009 7.894 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.714 7.033 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.811 8.608 -1.175 1.00 0.00 H new ATOM 170 N ARG A 13 1.816 8.651 2.972 1.00 0.00 N ATOM 171 CA ARG A 13 2.692 9.192 4.011 1.00 0.00 C ATOM 172 C ARG A 13 4.031 9.695 3.462 1.00 0.00 C ATOM 173 O ARG A 13 4.536 10.725 3.901 1.00 0.00 O ATOM 174 CB ARG A 13 2.942 8.123 5.077 1.00 0.00 C ATOM 175 CG ARG A 13 3.216 8.689 6.458 1.00 0.00 C ATOM 176 CD ARG A 13 4.014 7.713 7.310 1.00 0.00 C ATOM 177 NE ARG A 13 3.345 6.418 7.443 1.00 0.00 N ATOM 178 CZ ARG A 13 2.479 6.116 8.416 1.00 0.00 C ATOM 179 NH1 ARG A 13 2.108 7.034 9.300 1.00 0.00 N ATOM 180 NH2 ARG A 13 1.986 4.889 8.497 1.00 0.00 N ATOM 0 H ARG A 13 1.415 7.741 3.201 1.00 0.00 H new ATOM 0 HA ARG A 13 2.182 10.053 4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.074 7.465 5.129 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.789 7.509 4.771 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.764 9.627 6.366 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.272 8.919 6.953 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.999 7.567 6.866 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.171 8.142 8.300 1.00 0.00 H new ATOM 0 HE ARG A 13 3.553 5.700 6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.484 7.980 9.241 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.447 6.793 10.038 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.267 4.181 7.819 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.325 4.653 9.237 1.00 0.00 H new ATOM 194 N VAL A 14 4.646 8.917 2.582 1.00 0.00 N ATOM 195 CA VAL A 14 5.989 9.233 2.101 1.00 0.00 C ATOM 196 C VAL A 14 5.974 10.316 1.022 1.00 0.00 C ATOM 197 O VAL A 14 6.866 11.161 0.970 1.00 0.00 O ATOM 198 CB VAL A 14 6.693 7.973 1.562 1.00 0.00 C ATOM 199 CG1 VAL A 14 8.146 8.264 1.209 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.602 6.848 2.580 1.00 0.00 C ATOM 0 H VAL A 14 4.242 8.068 2.187 1.00 0.00 H new ATOM 0 HA VAL A 14 6.545 9.617 2.957 1.00 0.00 H new ATOM 0 HB VAL A 14 6.186 7.661 0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.617 7.357 0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.186 9.039 0.444 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.675 8.605 2.099 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.103 5.962 2.189 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.083 7.157 3.508 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.555 6.617 2.774 1.00 0.00 H new ATOM 210 N CYS A 15 4.933 10.331 0.200 1.00 0.00 N ATOM 211 CA CYS A 15 4.807 11.346 -0.847 1.00 0.00 C ATOM 212 C CYS A 15 4.305 12.658 -0.274 1.00 0.00 C ATOM 213 O CYS A 15 4.473 13.706 -0.897 1.00 0.00 O ATOM 214 CB CYS A 15 3.805 10.909 -1.920 1.00 0.00 C ATOM 215 SG CYS A 15 4.420 9.695 -3.122 1.00 0.00 S ATOM 0 H CYS A 15 4.167 9.659 0.234 1.00 0.00 H new ATOM 0 HA CYS A 15 5.799 11.472 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.929 10.491 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.472 11.794 -2.462 1.00 0.00 H new ATOM 220 N LYS A 16 3.420 12.528 0.710 1.00 0.00 N ATOM 221 CA LYS A 16 2.578 13.634 1.141 1.00 0.00 C ATOM 222 C LYS A 16 1.640 13.990 -0.007 1.00 0.00 C ATOM 223 O LYS A 16 1.212 15.136 -0.162 1.00 0.00 O ATOM 224 CB LYS A 16 3.406 14.845 1.582 1.00 0.00 C ATOM 225 CG LYS A 16 3.224 15.190 3.048 1.00 0.00 C ATOM 226 CD LYS A 16 2.093 16.183 3.248 1.00 0.00 C ATOM 227 CE LYS A 16 2.596 17.491 3.841 1.00 0.00 C ATOM 228 NZ LYS A 16 1.517 18.242 4.538 1.00 0.00 N ATOM 0 H LYS A 16 3.269 11.661 1.225 1.00 0.00 H new ATOM 0 HA LYS A 16 2.000 13.331 2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.460 14.646 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.129 15.707 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.017 14.282 3.614 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.150 15.607 3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.607 16.379 2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.340 15.750 3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.404 17.283 4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.014 18.111 3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.904 19.126 4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.757 18.464 3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.135 17.662 5.312 1.00 0.00 H new ATOM 242 N ASP A 17 1.378 12.980 -0.838 1.00 0.00 N ATOM 243 CA ASP A 17 0.550 13.125 -2.023 1.00 0.00 C ATOM 244 C ASP A 17 -0.280 11.867 -2.232 1.00 0.00 C ATOM 245 O ASP A 17 0.137 10.772 -1.842 1.00 0.00 O ATOM 246 CB ASP A 17 1.417 13.386 -3.256 1.00 0.00 C ATOM 247 CG ASP A 17 0.608 13.864 -4.444 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.007 14.955 -4.356 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.573 13.153 -5.468 1.00 0.00 O ATOM 0 H ASP A 17 1.739 12.036 -0.702 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.116 13.976 -1.879 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.174 14.132 -3.013 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.945 12.471 -3.525 1.00 0.00 H new ATOM 254 N GLY A 18 -1.479 12.034 -2.769 1.00 0.00 N ATOM 255 CA GLY A 18 -2.378 10.914 -2.948 1.00 0.00 C ATOM 256 C GLY A 18 -2.211 10.237 -4.293 1.00 0.00 C ATOM 257 O GLY A 18 -1.112 9.815 -4.650 1.00 0.00 O ATOM 0 H GLY A 18 -1.847 12.931 -3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.206 10.185 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.407 11.260 -2.845 1.00 0.00 H new ATOM 261 N GLY A 19 -3.306 10.105 -5.024 1.00 0.00 N ATOM 262 CA GLY A 19 -3.263 9.449 -6.312 1.00 0.00 C ATOM 263 C GLY A 19 -3.663 7.989 -6.228 1.00 0.00 C ATOM 264 O GLY A 19 -4.751 7.659 -5.751 1.00 0.00 O ATOM 0 H GLY A 19 -4.228 10.442 -4.746 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.928 9.966 -7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.256 9.524 -6.722 1.00 0.00 H new ATOM 268 N GLU A 20 -2.772 7.113 -6.663 1.00 0.00 N ATOM 269 CA GLU A 20 -3.012 5.675 -6.625 1.00 0.00 C ATOM 270 C GLU A 20 -2.672 5.120 -5.245 1.00 0.00 C ATOM 271 O GLU A 20 -1.655 4.450 -5.067 1.00 0.00 O ATOM 272 CB GLU A 20 -2.169 4.985 -7.694 1.00 0.00 C ATOM 273 CG GLU A 20 -2.983 4.110 -8.635 1.00 0.00 C ATOM 274 CD GLU A 20 -4.201 4.827 -9.189 1.00 0.00 C ATOM 275 OE1 GLU A 20 -4.031 5.785 -9.972 1.00 0.00 O ATOM 276 OE2 GLU A 20 -5.338 4.437 -8.846 1.00 0.00 O ATOM 0 H GLU A 20 -1.866 7.374 -7.051 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.066 5.484 -6.825 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.644 5.742 -8.277 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.409 4.373 -7.208 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.351 3.784 -9.461 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.303 3.213 -8.105 1.00 0.00 H new ATOM 283 N LEU A 21 -3.461 5.502 -4.257 1.00 0.00 N ATOM 284 CA LEU A 21 -3.131 5.205 -2.874 1.00 0.00 C ATOM 285 C LEU A 21 -3.421 3.767 -2.480 1.00 0.00 C ATOM 286 O LEU A 21 -4.566 3.314 -2.494 1.00 0.00 O ATOM 287 CB LEU A 21 -3.865 6.162 -1.940 1.00 0.00 C ATOM 288 CG LEU A 21 -3.065 7.401 -1.567 1.00 0.00 C ATOM 289 CD1 LEU A 21 -3.963 8.501 -1.041 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.018 7.035 -0.538 1.00 0.00 C ATOM 0 H LEU A 21 -4.332 6.017 -4.385 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.054 5.343 -2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.796 6.473 -2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.134 5.628 -1.029 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.575 7.779 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.360 9.372 -0.784 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.689 8.776 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.488 8.149 -0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.445 7.923 -0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.506 6.637 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.348 6.282 -0.953 1.00 0.00 H new ATOM 302 N LEU A 22 -2.376 3.116 -1.996 1.00 0.00 N ATOM 303 CA LEU A 22 -2.479 1.784 -1.421 1.00 0.00 C ATOM 304 C LEU A 22 -2.822 1.907 0.059 1.00 0.00 C ATOM 305 O LEU A 22 -2.354 2.832 0.725 1.00 0.00 O ATOM 306 CB LEU A 22 -1.147 1.045 -1.587 1.00 0.00 C ATOM 307 CG LEU A 22 -1.228 -0.335 -2.240 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.011 -0.268 -3.539 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.170 -0.878 -2.493 1.00 0.00 C ATOM 0 H LEU A 22 -1.430 3.497 -1.991 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.261 1.222 -1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.479 1.668 -2.181 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.690 0.935 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.750 -1.009 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.057 -1.260 -3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.022 0.086 -3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.517 0.419 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.100 -1.861 -2.958 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.709 -0.201 -3.155 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.705 -0.962 -1.547 1.00 0.00 H new ATOM 321 N CYS A 23 -3.701 1.048 0.552 1.00 0.00 N ATOM 322 CA CYS A 23 -4.151 1.142 1.933 1.00 0.00 C ATOM 323 C CYS A 23 -4.317 -0.234 2.569 1.00 0.00 C ATOM 324 O CYS A 23 -5.020 -1.096 2.036 1.00 0.00 O ATOM 325 CB CYS A 23 -5.467 1.914 1.998 1.00 0.00 C ATOM 326 SG CYS A 23 -5.298 3.662 1.568 1.00 0.00 S ATOM 0 H CYS A 23 -4.115 0.282 0.021 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.387 1.675 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.186 1.449 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.877 1.833 3.005 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.104 4.370 2.303 1.00 0.00 H new ATOM 332 N CYS A 24 -3.688 -0.407 3.730 1.00 0.00 N ATOM 333 CA CYS A 24 -3.768 -1.645 4.497 1.00 0.00 C ATOM 334 C CYS A 24 -5.201 -1.915 4.935 1.00 0.00 C ATOM 335 O CYS A 24 -5.991 -0.989 5.145 1.00 0.00 O ATOM 336 CB CYS A 24 -2.858 -1.539 5.727 1.00 0.00 C ATOM 337 SG CYS A 24 -2.598 -3.079 6.684 1.00 0.00 S ATOM 0 H CYS A 24 -3.108 0.310 4.165 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.441 -2.472 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.885 -1.171 5.401 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.275 -0.787 6.397 1.00 0.00 H new ATOM 342 N ASP A 25 -5.517 -3.176 5.143 1.00 0.00 N ATOM 343 CA ASP A 25 -6.827 -3.549 5.647 1.00 0.00 C ATOM 344 C ASP A 25 -6.745 -3.827 7.139 1.00 0.00 C ATOM 345 O ASP A 25 -7.738 -4.167 7.779 1.00 0.00 O ATOM 346 CB ASP A 25 -7.375 -4.769 4.908 1.00 0.00 C ATOM 347 CG ASP A 25 -8.886 -4.749 4.805 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.464 -3.650 4.638 1.00 0.00 O ATOM 349 OD2 ASP A 25 -9.509 -5.829 4.883 1.00 0.00 O ATOM 0 H ASP A 25 -4.888 -3.960 4.972 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.512 -2.719 5.474 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.945 -4.808 3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.060 -5.676 5.425 1.00 0.00 H new ATOM 354 N THR A 26 -5.559 -3.642 7.696 1.00 0.00 N ATOM 355 CA THR A 26 -5.349 -3.841 9.117 1.00 0.00 C ATOM 356 C THR A 26 -4.983 -2.527 9.799 1.00 0.00 C ATOM 357 O THR A 26 -5.684 -2.073 10.705 1.00 0.00 O ATOM 358 CB THR A 26 -4.250 -4.885 9.371 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.876 -5.512 8.132 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.731 -5.938 10.356 1.00 0.00 C ATOM 0 H THR A 26 -4.726 -3.354 7.182 1.00 0.00 H new ATOM 0 HA THR A 26 -6.283 -4.210 9.541 1.00 0.00 H new ATOM 0 HB THR A 26 -3.383 -4.380 9.797 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.364 -4.879 7.587 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.939 -6.668 10.523 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.990 -5.461 11.301 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.609 -6.441 9.951 1.00 0.00 H new ATOM 368 N CYS A 27 -3.955 -1.863 9.283 1.00 0.00 N ATOM 369 CA CYS A 27 -3.567 -0.551 9.776 1.00 0.00 C ATOM 370 C CYS A 27 -4.094 0.539 8.847 1.00 0.00 C ATOM 371 O CYS A 27 -4.398 0.279 7.685 1.00 0.00 O ATOM 372 CB CYS A 27 -2.042 -0.454 9.881 1.00 0.00 C ATOM 373 SG CYS A 27 -1.200 -2.065 9.971 1.00 0.00 S ATOM 0 H CYS A 27 -3.375 -2.215 8.521 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.999 -0.411 10.767 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.663 0.094 9.018 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.786 0.128 10.766 1.00 0.00 H new ATOM 378 N PRO A 28 -4.243 1.771 9.344 1.00 0.00 N ATOM 379 CA PRO A 28 -4.726 2.876 8.540 1.00 0.00 C ATOM 380 C PRO A 28 -3.589 3.595 7.817 1.00 0.00 C ATOM 381 O PRO A 28 -3.486 4.822 7.854 1.00 0.00 O ATOM 382 CB PRO A 28 -5.390 3.785 9.570 1.00 0.00 C ATOM 383 CG PRO A 28 -4.648 3.537 10.847 1.00 0.00 C ATOM 384 CD PRO A 28 -3.993 2.178 10.737 1.00 0.00 C ATOM 0 HA PRO A 28 -5.401 2.557 7.746 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.324 4.832 9.273 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.449 3.551 9.678 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.899 4.311 11.011 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.329 3.567 11.698 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.926 2.231 10.951 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.425 1.469 11.443 1.00 0.00 H new ATOM 392 N SER A 29 -2.732 2.821 7.171 1.00 0.00 N ATOM 393 CA SER A 29 -1.592 3.372 6.459 1.00 0.00 C ATOM 394 C SER A 29 -1.870 3.475 4.963 1.00 0.00 C ATOM 395 O SER A 29 -2.298 2.506 4.333 1.00 0.00 O ATOM 396 CB SER A 29 -0.359 2.503 6.698 1.00 0.00 C ATOM 397 OG SER A 29 -0.573 1.597 7.767 1.00 0.00 O ATOM 0 H SER A 29 -2.806 1.805 7.126 1.00 0.00 H new ATOM 0 HA SER A 29 -1.410 4.377 6.840 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.119 1.949 5.790 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.499 3.137 6.921 1.00 0.00 H new ATOM 0 HG SER A 29 -0.051 0.782 7.614 1.00 0.00 H new ATOM 403 N SER A 30 -1.594 4.642 4.398 1.00 0.00 N ATOM 404 CA SER A 30 -1.762 4.859 2.973 1.00 0.00 C ATOM 405 C SER A 30 -0.405 5.141 2.317 1.00 0.00 C ATOM 406 O SER A 30 0.320 6.053 2.722 1.00 0.00 O ATOM 407 CB SER A 30 -2.737 6.014 2.736 1.00 0.00 C ATOM 408 OG SER A 30 -3.904 5.863 3.533 1.00 0.00 O ATOM 0 H SER A 30 -1.251 5.455 4.910 1.00 0.00 H new ATOM 0 HA SER A 30 -2.176 3.959 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.250 6.960 2.972 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.013 6.052 1.682 1.00 0.00 H new ATOM 0 HG SER A 30 -4.505 5.212 3.113 1.00 0.00 H new ATOM 414 N TYR A 31 -0.026 4.290 1.370 1.00 0.00 N ATOM 415 CA TYR A 31 1.280 4.382 0.723 1.00 0.00 C ATOM 416 C TYR A 31 1.148 4.263 -0.797 1.00 0.00 C ATOM 417 O TYR A 31 0.047 4.335 -1.340 1.00 0.00 O ATOM 418 CB TYR A 31 2.195 3.262 1.224 1.00 0.00 C ATOM 419 CG TYR A 31 2.557 3.359 2.681 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.294 4.430 3.164 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.172 2.368 3.573 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.634 4.514 4.497 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.508 2.445 4.906 1.00 0.00 C ATOM 424 CZ TYR A 31 3.238 3.518 5.362 1.00 0.00 C ATOM 425 OH TYR A 31 3.575 3.597 6.691 1.00 0.00 O ATOM 0 H TYR A 31 -0.608 3.524 1.031 1.00 0.00 H new ATOM 0 HA TYR A 31 1.706 5.354 0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.706 2.304 1.047 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.111 3.267 0.634 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.606 5.210 2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.600 1.524 3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.207 5.354 4.861 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.200 1.668 5.590 1.00 0.00 H new ATOM 0 HH TYR A 31 3.974 2.749 6.978 1.00 0.00 H new ATOM 435 N HIS A 32 2.256 3.914 -1.441 1.00 0.00 N ATOM 436 CA HIS A 32 2.266 3.569 -2.858 1.00 0.00 C ATOM 437 C HIS A 32 3.072 2.291 -3.027 1.00 0.00 C ATOM 438 O HIS A 32 3.522 1.713 -2.039 1.00 0.00 O ATOM 439 CB HIS A 32 2.892 4.685 -3.703 1.00 0.00 C ATOM 440 CG HIS A 32 1.953 5.799 -4.041 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.142 7.070 -3.568 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.835 5.778 -4.797 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.143 7.790 -4.037 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.321 7.050 -4.793 1.00 0.00 N ATOM 0 H HIS A 32 3.172 3.862 -0.996 1.00 0.00 H new ATOM 0 HA HIS A 32 1.240 3.433 -3.199 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.747 5.096 -3.166 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.274 4.254 -4.628 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.423 4.921 -5.309 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.005 8.842 -3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.521 7.369 -5.271 1.00 0.00 H new ATOM 452 N ILE A 33 3.302 1.876 -4.261 1.00 0.00 N ATOM 453 CA ILE A 33 4.078 0.666 -4.520 1.00 0.00 C ATOM 454 C ILE A 33 5.582 0.921 -4.424 1.00 0.00 C ATOM 455 O ILE A 33 6.384 -0.008 -4.522 1.00 0.00 O ATOM 456 CB ILE A 33 3.753 0.065 -5.901 1.00 0.00 C ATOM 457 CG1 ILE A 33 3.750 1.148 -6.983 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.413 -0.643 -5.851 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.105 0.632 -8.363 1.00 0.00 C ATOM 0 H ILE A 33 2.966 2.353 -5.098 1.00 0.00 H new ATOM 0 HA ILE A 33 3.793 -0.047 -3.747 1.00 0.00 H new ATOM 0 HB ILE A 33 4.527 -0.659 -6.156 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.763 1.609 -7.020 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.457 1.930 -6.704 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.188 -1.066 -6.830 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.451 -1.442 -5.111 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.635 0.069 -5.576 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.082 1.456 -9.076 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.104 0.197 -8.343 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.384 -0.128 -8.664 1.00 0.00 H new ATOM 470 N HIS A 34 5.966 2.182 -4.268 1.00 0.00 N ATOM 471 CA HIS A 34 7.381 2.548 -4.210 1.00 0.00 C ATOM 472 C HIS A 34 7.681 3.402 -2.980 1.00 0.00 C ATOM 473 O HIS A 34 8.807 3.862 -2.789 1.00 0.00 O ATOM 474 CB HIS A 34 7.811 3.307 -5.479 1.00 0.00 C ATOM 475 CG HIS A 34 6.685 3.957 -6.229 1.00 0.00 C ATOM 476 ND1 HIS A 34 5.814 4.916 -5.827 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 6.393 3.601 -7.521 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 4.976 5.153 -6.884 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 5.361 4.342 -7.877 1.00 0.00 N flip ATOM 0 H HIS A 34 5.322 2.968 -4.179 1.00 0.00 H new ATOM 0 HA HIS A 34 7.950 1.621 -4.143 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.535 4.073 -5.201 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.322 2.613 -6.146 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.788 5.372 -4.915 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.904 2.865 -8.124 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.160 5.860 -6.911 1.00 0.00 H new ATOM 487 N CYS A 35 6.673 3.606 -2.146 1.00 0.00 N ATOM 488 CA CYS A 35 6.826 4.427 -0.954 1.00 0.00 C ATOM 489 C CYS A 35 6.873 3.561 0.300 1.00 0.00 C ATOM 490 O CYS A 35 6.632 4.026 1.411 1.00 0.00 O ATOM 491 CB CYS A 35 5.696 5.453 -0.905 1.00 0.00 C ATOM 492 SG CYS A 35 5.361 6.154 -2.549 1.00 0.00 S ATOM 0 H CYS A 35 5.740 3.214 -2.272 1.00 0.00 H new ATOM 0 HA CYS A 35 7.774 4.963 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.792 4.982 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.960 6.253 -0.214 1.00 0.00 H new ATOM 497 N LEU A 36 7.314 2.331 0.110 1.00 0.00 N ATOM 498 CA LEU A 36 7.576 1.422 1.212 1.00 0.00 C ATOM 499 C LEU A 36 9.052 1.055 1.205 1.00 0.00 C ATOM 500 O LEU A 36 9.839 1.660 0.474 1.00 0.00 O ATOM 501 CB LEU A 36 6.728 0.154 1.083 1.00 0.00 C ATOM 502 CG LEU A 36 5.470 0.297 0.230 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.357 -0.859 -0.748 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.238 0.367 1.114 1.00 0.00 C ATOM 0 H LEU A 36 7.501 1.934 -0.811 1.00 0.00 H new ATOM 0 HA LEU A 36 7.315 1.913 2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.347 -0.636 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.436 -0.171 2.081 1.00 0.00 H new ATOM 0 HG LEU A 36 5.541 1.224 -0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.455 -0.741 -1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.229 -0.869 -1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.306 -1.798 -0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.349 0.469 0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.163 -0.545 1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.316 1.227 1.779 1.00 0.00 H new ATOM 516 N ASN A 37 9.416 0.031 1.953 1.00 0.00 N ATOM 517 CA ASN A 37 10.785 -0.461 1.931 1.00 0.00 C ATOM 518 C ASN A 37 11.010 -1.338 0.697 1.00 0.00 C ATOM 519 O ASN A 37 11.867 -1.027 -0.130 1.00 0.00 O ATOM 520 CB ASN A 37 11.119 -1.225 3.215 1.00 0.00 C ATOM 521 CG ASN A 37 12.610 -1.434 3.403 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.130 -2.529 3.187 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.307 -0.391 3.818 1.00 0.00 N ATOM 0 H ASN A 37 8.790 -0.475 2.580 1.00 0.00 H new ATOM 0 HA ASN A 37 11.457 0.395 1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.722 -0.679 4.071 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.620 -2.194 3.196 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.312 -0.477 3.970 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.840 0.500 3.986 1.00 0.00 H new ATOM 530 N PRO A 38 10.186 -2.391 0.491 1.00 0.00 N ATOM 531 CA PRO A 38 10.272 -3.214 -0.708 1.00 0.00 C ATOM 532 C PRO A 38 9.502 -2.599 -1.881 1.00 0.00 C ATOM 533 O PRO A 38 8.309 -2.305 -1.772 1.00 0.00 O ATOM 534 CB PRO A 38 9.630 -4.526 -0.267 1.00 0.00 C ATOM 535 CG PRO A 38 8.623 -4.139 0.763 1.00 0.00 C ATOM 536 CD PRO A 38 9.080 -2.833 1.365 1.00 0.00 C ATOM 0 HA PRO A 38 11.295 -3.325 -1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.159 -5.036 -1.107 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.373 -5.209 0.145 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.636 -4.031 0.314 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.542 -4.909 1.530 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.273 -2.101 1.385 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.415 -2.966 2.394 1.00 0.00 H new ATOM 544 N PRO A 39 10.182 -2.358 -3.007 1.00 0.00 N ATOM 545 CA PRO A 39 9.571 -1.762 -4.188 1.00 0.00 C ATOM 546 C PRO A 39 8.753 -2.781 -4.972 1.00 0.00 C ATOM 547 O PRO A 39 9.297 -3.750 -5.509 1.00 0.00 O ATOM 548 CB PRO A 39 10.770 -1.279 -5.021 1.00 0.00 C ATOM 549 CG PRO A 39 11.989 -1.557 -4.197 1.00 0.00 C ATOM 550 CD PRO A 39 11.606 -2.623 -3.217 1.00 0.00 C ATOM 0 HA PRO A 39 8.877 -0.962 -3.931 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.817 -1.803 -5.976 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.686 -0.216 -5.245 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.815 -1.887 -4.826 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.322 -0.657 -3.681 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.779 -3.623 -3.616 1.00 0.00 H new ATOM 0 HD3 PRO A 39 12.175 -2.547 -2.290 1.00 0.00 H new ATOM 558 N LEU A 40 7.450 -2.563 -5.038 1.00 0.00 N ATOM 559 CA LEU A 40 6.562 -3.440 -5.785 1.00 0.00 C ATOM 560 C LEU A 40 6.403 -2.917 -7.206 1.00 0.00 C ATOM 561 O LEU A 40 6.022 -1.765 -7.407 1.00 0.00 O ATOM 562 CB LEU A 40 5.194 -3.526 -5.107 1.00 0.00 C ATOM 563 CG LEU A 40 5.223 -3.713 -3.588 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.865 -3.386 -2.988 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.634 -5.133 -3.233 1.00 0.00 C ATOM 0 H LEU A 40 6.981 -1.781 -4.580 1.00 0.00 H new ATOM 0 HA LEU A 40 6.998 -4.439 -5.811 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.638 -2.616 -5.333 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.641 -4.356 -5.547 1.00 0.00 H new ATOM 0 HG LEU A 40 5.960 -3.028 -3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.902 -3.524 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.607 -2.351 -3.213 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.111 -4.048 -3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.649 -5.247 -2.149 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.920 -5.836 -3.662 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.628 -5.335 -3.633 1.00 0.00 H new ATOM 577 N PRO A 41 6.779 -3.716 -8.210 1.00 0.00 N ATOM 578 CA PRO A 41 6.732 -3.288 -9.610 1.00 0.00 C ATOM 579 C PRO A 41 5.309 -3.257 -10.157 1.00 0.00 C ATOM 580 O PRO A 41 5.037 -2.651 -11.195 1.00 0.00 O ATOM 581 CB PRO A 41 7.567 -4.345 -10.334 1.00 0.00 C ATOM 582 CG PRO A 41 7.466 -5.559 -9.477 1.00 0.00 C ATOM 583 CD PRO A 41 7.346 -5.069 -8.060 1.00 0.00 C ATOM 0 HA PRO A 41 7.106 -2.273 -9.740 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.183 -4.535 -11.336 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.603 -4.024 -10.445 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.600 -6.160 -9.755 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.345 -6.193 -9.596 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.697 -5.713 -7.466 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.314 -5.045 -7.560 1.00 0.00 H new ATOM 591 N GLU A 42 4.397 -3.901 -9.448 1.00 0.00 N ATOM 592 CA GLU A 42 3.001 -3.938 -9.845 1.00 0.00 C ATOM 593 C GLU A 42 2.117 -3.551 -8.667 1.00 0.00 C ATOM 594 O GLU A 42 2.469 -3.804 -7.514 1.00 0.00 O ATOM 595 CB GLU A 42 2.620 -5.332 -10.353 1.00 0.00 C ATOM 596 CG GLU A 42 3.682 -6.391 -10.098 1.00 0.00 C ATOM 597 CD GLU A 42 3.515 -7.069 -8.755 1.00 0.00 C ATOM 598 OE1 GLU A 42 2.619 -7.928 -8.630 1.00 0.00 O ATOM 599 OE2 GLU A 42 4.271 -6.744 -7.817 1.00 0.00 O ATOM 0 H GLU A 42 4.602 -4.409 -8.588 1.00 0.00 H new ATOM 0 HA GLU A 42 2.851 -3.224 -10.655 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.690 -5.641 -9.875 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.425 -5.277 -11.424 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.639 -7.141 -10.888 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.669 -5.931 -10.149 1.00 0.00 H new ATOM 606 N ILE A 43 0.989 -2.915 -8.949 1.00 0.00 N ATOM 607 CA ILE A 43 0.081 -2.495 -7.891 1.00 0.00 C ATOM 608 C ILE A 43 -0.844 -3.642 -7.487 1.00 0.00 C ATOM 609 O ILE A 43 -1.438 -4.307 -8.339 1.00 0.00 O ATOM 610 CB ILE A 43 -0.754 -1.252 -8.287 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.713 -1.567 -9.436 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.162 -0.103 -8.671 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.883 -0.610 -9.532 1.00 0.00 C ATOM 0 H ILE A 43 0.682 -2.680 -9.893 1.00 0.00 H new ATOM 0 HA ILE A 43 0.700 -2.214 -7.039 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.350 -0.961 -7.422 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.160 -1.546 -10.375 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.093 -2.581 -9.312 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.438 0.764 -8.947 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.800 0.152 -7.825 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.782 -0.399 -9.517 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.519 -0.896 -10.369 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.460 -0.647 -8.608 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.512 0.403 -9.687 1.00 0.00 H new ATOM 624 N PRO A 44 -0.877 -3.964 -6.188 1.00 0.00 N ATOM 625 CA PRO A 44 -1.662 -5.086 -5.664 1.00 0.00 C ATOM 626 C PRO A 44 -3.163 -4.845 -5.782 1.00 0.00 C ATOM 627 O PRO A 44 -3.724 -3.982 -5.101 1.00 0.00 O ATOM 628 CB PRO A 44 -1.249 -5.166 -4.189 1.00 0.00 C ATOM 629 CG PRO A 44 0.023 -4.397 -4.098 1.00 0.00 C ATOM 630 CD PRO A 44 -0.081 -3.323 -5.135 1.00 0.00 C ATOM 0 HA PRO A 44 -1.473 -6.004 -6.220 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.015 -4.739 -3.542 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.107 -6.200 -3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.153 -3.970 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.884 -5.039 -4.284 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.570 -2.430 -4.745 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.899 -3.016 -5.499 1.00 0.00 H new ATOM 638 N ASN A 45 -3.808 -5.607 -6.653 1.00 0.00 N ATOM 639 CA ASN A 45 -5.242 -5.482 -6.868 1.00 0.00 C ATOM 640 C ASN A 45 -6.007 -6.201 -5.762 1.00 0.00 C ATOM 641 O ASN A 45 -5.728 -7.362 -5.454 1.00 0.00 O ATOM 642 CB ASN A 45 -5.634 -6.051 -8.238 1.00 0.00 C ATOM 643 CG ASN A 45 -7.135 -6.239 -8.385 1.00 0.00 C ATOM 644 OD1 ASN A 45 -7.893 -5.270 -8.468 1.00 0.00 O ATOM 645 ND2 ASN A 45 -7.574 -7.488 -8.427 1.00 0.00 N ATOM 0 H ASN A 45 -3.358 -6.322 -7.225 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.502 -4.424 -6.845 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.277 -5.382 -9.021 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.135 -7.009 -8.386 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.571 -7.675 -8.531 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.915 -8.263 -8.355 1.00 0.00 H new ATOM 652 N GLY A 46 -6.928 -5.489 -5.132 1.00 0.00 N ATOM 653 CA GLY A 46 -7.686 -6.061 -4.039 1.00 0.00 C ATOM 654 C GLY A 46 -7.262 -5.498 -2.701 1.00 0.00 C ATOM 655 O GLY A 46 -6.824 -4.348 -2.615 1.00 0.00 O ATOM 0 H GLY A 46 -7.165 -4.523 -5.358 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.748 -5.868 -4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.556 -7.143 -4.035 1.00 0.00 H new ATOM 659 N GLU A 47 -7.357 -6.312 -1.661 1.00 0.00 N ATOM 660 CA GLU A 47 -6.949 -5.895 -0.326 1.00 0.00 C ATOM 661 C GLU A 47 -5.443 -6.054 -0.166 1.00 0.00 C ATOM 662 O GLU A 47 -4.890 -7.122 -0.437 1.00 0.00 O ATOM 663 CB GLU A 47 -7.677 -6.701 0.760 1.00 0.00 C ATOM 664 CG GLU A 47 -8.512 -7.859 0.233 1.00 0.00 C ATOM 665 CD GLU A 47 -7.662 -9.005 -0.275 1.00 0.00 C ATOM 666 OE1 GLU A 47 -6.971 -9.649 0.537 1.00 0.00 O ATOM 667 OE2 GLU A 47 -7.673 -9.257 -1.499 1.00 0.00 O ATOM 0 H GLU A 47 -7.713 -7.266 -1.715 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.218 -4.846 -0.207 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.939 -7.091 1.461 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.325 -6.028 1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.167 -8.221 1.026 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.154 -7.502 -0.573 1.00 0.00 H new ATOM 674 N TRP A 48 -4.787 -5.008 0.299 1.00 0.00 N ATOM 675 CA TRP A 48 -3.359 -5.055 0.529 1.00 0.00 C ATOM 676 C TRP A 48 -3.072 -4.549 1.939 1.00 0.00 C ATOM 677 O TRP A 48 -3.867 -3.798 2.496 1.00 0.00 O ATOM 678 CB TRP A 48 -2.634 -4.219 -0.546 1.00 0.00 C ATOM 679 CG TRP A 48 -1.213 -3.871 -0.209 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.085 -4.561 -0.553 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.779 -2.744 0.549 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.025 -3.924 -0.049 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.622 -2.807 0.635 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.447 -1.688 1.163 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.366 -1.852 1.323 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.715 -0.743 1.840 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.680 -0.825 1.918 1.00 0.00 C ATOM 0 H TRP A 48 -5.223 -4.114 0.525 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.988 -6.077 0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.647 -4.770 -1.487 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.192 -3.297 -0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.068 -5.471 -1.134 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.990 -4.233 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.523 -1.613 1.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.442 -1.918 1.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.225 0.078 2.321 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.226 -0.065 2.457 1.00 0.00 H new ATOM 698 N LEU A 49 -1.979 -5.007 2.526 1.00 0.00 N ATOM 699 CA LEU A 49 -1.596 -4.600 3.872 1.00 0.00 C ATOM 700 C LEU A 49 -0.142 -4.155 3.862 1.00 0.00 C ATOM 701 O LEU A 49 0.622 -4.611 3.006 1.00 0.00 O ATOM 702 CB LEU A 49 -1.788 -5.765 4.851 1.00 0.00 C ATOM 703 CG LEU A 49 -2.843 -6.797 4.441 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.464 -8.181 4.938 1.00 0.00 C ATOM 705 CD2 LEU A 49 -4.212 -6.401 4.968 1.00 0.00 C ATOM 0 H LEU A 49 -1.335 -5.666 2.089 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.227 -3.772 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.833 -6.275 4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.060 -5.358 5.825 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.886 -6.824 3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.227 -8.898 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.504 -8.471 4.511 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.388 -8.169 6.025 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.948 -7.147 4.666 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.180 -6.342 6.056 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.492 -5.430 4.560 1.00 0.00 H new ATOM 717 N CYS A 50 0.248 -3.268 4.793 1.00 0.00 N ATOM 718 CA CYS A 50 1.637 -2.802 4.859 1.00 0.00 C ATOM 719 C CYS A 50 2.590 -4.007 4.912 1.00 0.00 C ATOM 720 O CYS A 50 2.169 -5.123 5.224 1.00 0.00 O ATOM 721 CB CYS A 50 1.886 -1.872 6.073 1.00 0.00 C ATOM 722 SG CYS A 50 0.410 -1.067 6.793 1.00 0.00 S ATOM 0 H CYS A 50 -0.370 -2.867 5.498 1.00 0.00 H new ATOM 0 HA CYS A 50 1.831 -2.218 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.374 -2.454 6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.587 -1.094 5.770 1.00 0.00 H new ATOM 727 N PRO A 51 3.863 -3.831 4.505 1.00 0.00 N ATOM 728 CA PRO A 51 4.839 -4.938 4.394 1.00 0.00 C ATOM 729 C PRO A 51 5.221 -5.568 5.741 1.00 0.00 C ATOM 730 O PRO A 51 6.382 -5.925 5.972 1.00 0.00 O ATOM 731 CB PRO A 51 6.064 -4.274 3.756 1.00 0.00 C ATOM 732 CG PRO A 51 5.534 -3.043 3.106 1.00 0.00 C ATOM 733 CD PRO A 51 4.415 -2.571 3.985 1.00 0.00 C ATOM 0 HA PRO A 51 4.422 -5.765 3.819 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.818 -4.032 4.505 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.537 -4.933 3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.310 -2.282 3.017 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.178 -3.255 2.098 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.774 -1.924 4.786 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.672 -2.003 3.425 1.00 0.00 H new ATOM 741 N ARG A 52 4.227 -5.769 6.592 1.00 0.00 N ATOM 742 CA ARG A 52 4.421 -6.416 7.884 1.00 0.00 C ATOM 743 C ARG A 52 3.150 -7.140 8.327 1.00 0.00 C ATOM 744 O ARG A 52 3.203 -8.103 9.094 1.00 0.00 O ATOM 745 CB ARG A 52 4.836 -5.393 8.957 1.00 0.00 C ATOM 746 CG ARG A 52 4.550 -3.944 8.587 1.00 0.00 C ATOM 747 CD ARG A 52 3.669 -3.256 9.618 1.00 0.00 C ATOM 748 NE ARG A 52 2.927 -2.136 9.038 1.00 0.00 N ATOM 749 CZ ARG A 52 2.838 -0.927 9.591 1.00 0.00 C ATOM 750 NH1 ARG A 52 3.412 -0.676 10.761 1.00 0.00 N ATOM 751 NH2 ARG A 52 2.155 0.030 8.976 1.00 0.00 N ATOM 0 H ARG A 52 3.263 -5.489 6.409 1.00 0.00 H new ATOM 0 HA ARG A 52 5.221 -7.147 7.768 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.316 -5.628 9.886 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.903 -5.502 9.152 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.491 -3.401 8.494 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.063 -3.908 7.612 1.00 0.00 H new ATOM 0 HD2 ARG A 52 2.968 -3.978 10.037 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.286 -2.896 10.441 1.00 0.00 H new ATOM 0 HE ARG A 52 2.446 -2.291 8.152 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.927 -1.412 11.245 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.338 0.253 11.176 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.700 -0.161 8.083 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.085 0.957 9.396 1.00 0.00 H new ATOM 765 N CYS A 53 2.010 -6.617 7.901 1.00 0.00 N ATOM 766 CA CYS A 53 0.706 -7.130 8.294 1.00 0.00 C ATOM 767 C CYS A 53 0.276 -8.289 7.404 1.00 0.00 C ATOM 768 O CYS A 53 -0.731 -8.952 7.668 1.00 0.00 O ATOM 769 CB CYS A 53 -0.258 -5.966 8.190 1.00 0.00 C ATOM 770 SG CYS A 53 0.674 -4.440 7.893 1.00 0.00 S ATOM 0 H CYS A 53 1.963 -5.819 7.268 1.00 0.00 H new ATOM 0 HA CYS A 53 0.731 -7.526 9.309 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.966 -6.137 7.379 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.840 -5.878 9.108 1.00 0.00 H new ATOM 775 N THR A 54 1.057 -8.527 6.365 1.00 0.00 N ATOM 776 CA THR A 54 0.809 -9.613 5.437 1.00 0.00 C ATOM 777 C THR A 54 0.934 -10.960 6.145 1.00 0.00 C ATOM 778 O THR A 54 1.937 -11.214 6.822 1.00 0.00 O ATOM 779 CB THR A 54 1.808 -9.539 4.274 1.00 0.00 C ATOM 780 OG1 THR A 54 3.028 -8.930 4.727 1.00 0.00 O ATOM 781 CG2 THR A 54 1.239 -8.721 3.131 1.00 0.00 C ATOM 0 H THR A 54 1.882 -7.971 6.142 1.00 0.00 H new ATOM 0 HA THR A 54 -0.205 -9.518 5.049 1.00 0.00 H new ATOM 0 HB THR A 54 2.004 -10.551 3.921 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.666 -8.884 3.985 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.963 -8.681 2.317 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.318 -9.184 2.776 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.027 -7.710 3.478 1.00 0.00 H new ATOM 789 N CYS A 55 -0.135 -11.762 6.075 1.00 0.00 N ATOM 790 CA CYS A 55 -0.221 -13.040 6.786 1.00 0.00 C ATOM 791 C CYS A 55 -0.450 -12.810 8.286 1.00 0.00 C ATOM 792 O CYS A 55 -0.032 -11.790 8.836 1.00 0.00 O ATOM 793 CB CYS A 55 1.033 -13.892 6.557 1.00 0.00 C ATOM 794 SG CYS A 55 1.249 -14.444 4.848 1.00 0.00 S ATOM 0 H CYS A 55 -0.964 -11.542 5.523 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.074 -13.587 6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.909 -13.317 6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.989 -14.766 7.207 1.00 0.00 H new ATOM 0 HG CYS A 55 2.335 -15.153 4.755 1.00 0.00 H new ATOM 800 N PRO A 56 -1.204 -13.706 8.945 1.00 0.00 N ATOM 801 CA PRO A 56 -1.568 -13.551 10.361 1.00 0.00 C ATOM 802 C PRO A 56 -0.356 -13.560 11.287 1.00 0.00 C ATOM 803 O PRO A 56 -0.432 -13.091 12.423 1.00 0.00 O ATOM 804 CB PRO A 56 -2.463 -14.762 10.645 1.00 0.00 C ATOM 805 CG PRO A 56 -2.934 -15.223 9.309 1.00 0.00 C ATOM 806 CD PRO A 56 -1.834 -14.896 8.345 1.00 0.00 C ATOM 0 HA PRO A 56 -2.055 -12.593 10.542 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -1.910 -15.548 11.160 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.302 -14.490 11.286 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -3.140 -16.293 9.316 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.860 -14.722 9.028 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.127 -15.720 8.246 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.221 -14.687 7.348 1.00 0.00 H new ATOM 814 N ALA A 57 0.744 -14.132 10.803 1.00 0.00 N ATOM 815 CA ALA A 57 1.980 -14.234 11.569 1.00 0.00 C ATOM 816 C ALA A 57 1.769 -15.081 12.815 1.00 0.00 C ATOM 817 O ALA A 57 2.158 -14.700 13.920 1.00 0.00 O ATOM 818 CB ALA A 57 2.520 -12.851 11.922 1.00 0.00 C ATOM 0 H ALA A 57 0.802 -14.537 9.869 1.00 0.00 H new ATOM 0 HA ALA A 57 2.727 -14.729 10.949 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.442 -12.955 12.493 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.721 -12.294 11.007 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.783 -12.314 12.519 1.00 0.00 H new ATOM 824 N LEU A 58 1.172 -16.250 12.622 1.00 0.00 N ATOM 825 CA LEU A 58 0.936 -17.177 13.718 1.00 0.00 C ATOM 826 C LEU A 58 2.210 -17.949 14.019 1.00 0.00 C ATOM 827 O LEU A 58 2.653 -18.015 15.163 1.00 0.00 O ATOM 828 CB LEU A 58 -0.197 -18.147 13.372 1.00 0.00 C ATOM 829 CG LEU A 58 -1.356 -17.536 12.582 1.00 0.00 C ATOM 830 CD1 LEU A 58 -1.478 -18.197 11.218 1.00 0.00 C ATOM 831 CD2 LEU A 58 -2.658 -17.665 13.359 1.00 0.00 C ATOM 0 H LEU A 58 0.842 -16.578 11.714 1.00 0.00 H new ATOM 0 HA LEU A 58 0.642 -16.608 14.600 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.217 -18.975 12.797 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.590 -18.567 14.298 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.150 -16.476 12.432 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -2.307 -17.750 10.670 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.553 -18.052 10.659 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -1.661 -19.264 11.346 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.471 -17.225 12.782 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.870 -18.719 13.541 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.566 -17.144 14.312 1.00 0.00 H new ATOM 843 N LYS A 59 2.845 -18.440 12.967 1.00 0.00 N ATOM 844 CA LYS A 59 4.129 -19.116 13.087 1.00 0.00 C ATOM 845 C LYS A 59 5.105 -18.506 12.093 1.00 0.00 C ATOM 846 O LYS A 59 5.424 -19.114 11.070 1.00 0.00 O ATOM 847 CB LYS A 59 3.985 -20.622 12.827 1.00 0.00 C ATOM 848 CG LYS A 59 2.609 -21.183 13.153 1.00 0.00 C ATOM 849 CD LYS A 59 2.534 -22.670 12.851 1.00 0.00 C ATOM 850 CE LYS A 59 1.702 -23.405 13.886 1.00 0.00 C ATOM 851 NZ LYS A 59 2.302 -23.335 15.245 1.00 0.00 N ATOM 0 H LYS A 59 2.490 -18.383 12.013 1.00 0.00 H new ATOM 0 HA LYS A 59 4.503 -18.986 14.102 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.207 -20.821 11.779 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.731 -21.154 13.417 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.384 -21.012 14.206 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.852 -20.654 12.575 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.102 -22.820 11.862 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.540 -23.089 12.827 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.699 -22.979 13.912 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.598 -24.449 13.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.022 -24.174 15.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.338 -23.303 15.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.965 -22.478 15.729 1.00 0.00 H new ATOM 865 N GLY A 60 5.414 -17.232 12.296 1.00 0.00 N ATOM 866 CA GLY A 60 6.183 -16.491 11.317 1.00 0.00 C ATOM 867 C GLY A 60 5.286 -15.936 10.232 1.00 0.00 C ATOM 868 O GLY A 60 5.204 -14.723 10.036 1.00 0.00 O ATOM 0 H GLY A 60 5.145 -16.698 13.123 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.714 -15.675 11.808 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.937 -17.141 10.873 1.00 0.00 H new ATOM 872 N LYS A 61 4.487 -16.815 9.652 1.00 0.00 N ATOM 873 CA LYS A 61 3.450 -16.417 8.719 1.00 0.00 C ATOM 874 C LYS A 61 2.092 -16.715 9.331 1.00 0.00 C ATOM 875 O LYS A 61 2.035 -17.575 10.240 1.00 0.00 O ATOM 876 CB LYS A 61 3.602 -17.159 7.389 1.00 0.00 C ATOM 877 CG LYS A 61 4.696 -16.595 6.500 1.00 0.00 C ATOM 878 CD LYS A 61 5.853 -17.567 6.363 1.00 0.00 C ATOM 879 CE LYS A 61 7.184 -16.843 6.282 1.00 0.00 C ATOM 880 NZ LYS A 61 8.192 -17.428 7.204 1.00 0.00 N ATOM 881 OXT LYS A 61 1.105 -16.073 8.935 1.00 0.00 O ATOM 0 H LYS A 61 4.539 -17.821 9.814 1.00 0.00 H new ATOM 0 HA LYS A 61 3.539 -15.349 8.521 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.814 -18.209 7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.654 -17.123 6.852 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.287 -16.372 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.056 -15.654 6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.860 -18.248 7.214 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.714 -18.175 5.469 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.559 -16.887 5.260 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.039 -15.790 6.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 9.087 -16.905 7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.846 -17.363 8.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.350 -18.426 6.958 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.699 -2.683 7.847 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.643 7.687 -2.406 1.00 0.00 ZN