USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 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 Set 1.1: A 39 HIS : no HD1:sc= -0.894 X(o=-1.4,f=-1.4) USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.365 K(o=-1.4,f=-7.4!) USER MOD Set 1.3: A 46 HIS : no HE2:sc= -0.875 K(o=-1.4,f=-3.9) USER MOD Single : A 5 HIS : no HE2:sc= 0.46 K(o=0.46,f=-3.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -167:sc= -0.0197 (180deg=-0.257) USER MOD Single : A 22 SER OG : rot 91:sc= 1.24 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HE2:sc= 0.225 F(o=-1.2,f=0.23) USER MOD Single : A 28 TYR OH : rot -178:sc= 0.422 USER MOD Single : A 29 HIS : no HE2:sc= 0.0905 K(o=0.09,f=-0.44) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 33 LYS NZ :NH3+ 174:sc= 0.306 (180deg=0.248) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -5.640 -6.069 -9.437 1.00 0.00 N ATOM 29 CA CYS A 3 -5.187 -5.094 -8.416 1.00 0.00 C ATOM 30 C CYS A 3 -6.260 -4.066 -7.984 1.00 0.00 C ATOM 31 O CYS A 3 -5.942 -2.912 -7.725 1.00 0.00 O ATOM 32 CB CYS A 3 -3.957 -4.345 -8.946 1.00 0.00 C ATOM 33 SG CYS A 3 -2.505 -5.400 -9.246 1.00 0.00 S ATOM 0 HA CYS A 3 -4.954 -5.678 -7.525 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.225 -3.844 -9.876 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.685 -3.568 -8.232 1.00 0.00 H new ATOM 38 N ASP A 4 -7.494 -4.480 -7.870 1.00 0.00 N ATOM 39 CA ASP A 4 -8.545 -3.592 -7.389 1.00 0.00 C ATOM 40 C ASP A 4 -8.840 -3.918 -5.926 1.00 0.00 C ATOM 41 O ASP A 4 -9.317 -3.074 -5.163 1.00 0.00 O ATOM 42 CB ASP A 4 -9.823 -3.738 -8.231 1.00 0.00 C ATOM 43 CG ASP A 4 -10.559 -5.042 -8.003 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.730 -5.008 -7.564 1.00 0.00 O ATOM 45 OD2 ASP A 4 -9.980 -6.126 -8.224 1.00 0.00 O ATOM 0 H ASP A 4 -7.806 -5.423 -8.101 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.204 -2.561 -7.479 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.493 -2.909 -8.004 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.563 -3.658 -9.286 1.00 0.00 H new ATOM 50 N HIS A 5 -8.526 -5.141 -5.550 1.00 0.00 N ATOM 51 CA HIS A 5 -8.733 -5.655 -4.206 1.00 0.00 C ATOM 52 C HIS A 5 -7.674 -5.120 -3.264 1.00 0.00 C ATOM 53 O HIS A 5 -6.498 -5.022 -3.630 1.00 0.00 O ATOM 54 CB HIS A 5 -8.705 -7.197 -4.247 1.00 0.00 C ATOM 55 CG HIS A 5 -8.662 -7.917 -2.918 1.00 0.00 C ATOM 56 ND1 HIS A 5 -7.551 -8.578 -2.466 1.00 0.00 N ATOM 57 CD2 HIS A 5 -9.622 -8.124 -1.987 1.00 0.00 C ATOM 58 CE1 HIS A 5 -7.847 -9.162 -1.306 1.00 0.00 C ATOM 59 NE2 HIS A 5 -9.099 -8.921 -0.965 1.00 0.00 N ATOM 0 H HIS A 5 -8.110 -5.823 -6.184 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.703 -5.325 -3.834 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.587 -7.538 -4.789 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.836 -7.505 -4.828 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -6.648 -8.617 -2.939 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.629 -7.736 -2.027 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.156 -9.753 -0.723 1.00 0.00 H new ATOM 67 N PHE A 6 -8.091 -4.779 -2.075 1.00 0.00 N ATOM 68 CA PHE A 6 -7.199 -4.288 -1.072 1.00 0.00 C ATOM 69 C PHE A 6 -6.755 -5.419 -0.191 1.00 0.00 C ATOM 70 O PHE A 6 -7.573 -6.193 0.301 1.00 0.00 O ATOM 71 CB PHE A 6 -7.860 -3.216 -0.215 1.00 0.00 C ATOM 72 CG PHE A 6 -8.225 -1.972 -0.955 1.00 0.00 C ATOM 73 CD1 PHE A 6 -9.524 -1.751 -1.375 1.00 0.00 C ATOM 74 CD2 PHE A 6 -7.266 -1.017 -1.222 1.00 0.00 C ATOM 75 CE1 PHE A 6 -9.855 -0.598 -2.048 1.00 0.00 C ATOM 76 CE2 PHE A 6 -7.592 0.135 -1.894 1.00 0.00 C ATOM 77 CZ PHE A 6 -8.886 0.346 -2.307 1.00 0.00 C ATOM 0 H PHE A 6 -9.065 -4.836 -1.778 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.340 -3.845 -1.576 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.760 -3.633 0.236 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.186 -2.954 0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.285 -2.490 -1.173 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.248 -1.177 -0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.872 -0.433 -2.372 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.832 0.875 -2.098 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.143 1.252 -2.835 1.00 0.00 H new ATOM 87 N LEU A 7 -5.479 -5.518 0.005 1.00 0.00 N ATOM 88 CA LEU A 7 -4.921 -6.526 0.868 1.00 0.00 C ATOM 89 C LEU A 7 -4.832 -5.995 2.276 1.00 0.00 C ATOM 90 O LEU A 7 -4.813 -6.761 3.240 1.00 0.00 O ATOM 91 CB LEU A 7 -3.543 -6.949 0.381 1.00 0.00 C ATOM 92 CG LEU A 7 -3.493 -7.617 -0.987 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.070 -7.906 -1.366 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.291 -8.898 -0.985 1.00 0.00 C ATOM 0 H LEU A 7 -4.788 -4.904 -0.427 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.572 -7.400 0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.902 -6.068 0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.115 -7.634 1.113 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.930 -6.936 -1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.044 -8.384 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.506 -6.974 -1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.624 -8.571 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.242 -9.359 -1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.878 -9.583 -0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.330 -8.679 -0.738 1.00 0.00 H new ATOM 106 N GLY A 8 -4.784 -4.690 2.390 1.00 0.00 N ATOM 107 CA GLY A 8 -4.700 -4.065 3.667 1.00 0.00 C ATOM 108 C GLY A 8 -3.935 -2.785 3.589 1.00 0.00 C ATOM 109 O GLY A 8 -3.477 -2.400 2.503 1.00 0.00 O ATOM 0 H GLY A 8 -4.802 -4.044 1.601 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.703 -3.870 4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.216 -4.739 4.374 1.00 0.00 H new ATOM 113 N GLU A 9 -3.793 -2.125 4.704 1.00 0.00 N ATOM 114 CA GLU A 9 -3.039 -0.910 4.765 1.00 0.00 C ATOM 115 C GLU A 9 -1.706 -1.157 5.450 1.00 0.00 C ATOM 116 O GLU A 9 -1.596 -2.025 6.328 1.00 0.00 O ATOM 117 CB GLU A 9 -3.840 0.210 5.447 1.00 0.00 C ATOM 118 CG GLU A 9 -4.286 -0.094 6.865 1.00 0.00 C ATOM 119 CD GLU A 9 -5.184 0.978 7.420 1.00 0.00 C ATOM 120 OE1 GLU A 9 -4.694 1.882 8.097 1.00 0.00 O ATOM 121 OE2 GLU A 9 -6.413 0.923 7.176 1.00 0.00 O ATOM 0 H GLU A 9 -4.197 -2.416 5.594 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.836 -0.573 3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.233 1.115 5.459 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.721 0.426 4.843 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.810 -1.050 6.882 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.410 -0.199 7.505 1.00 0.00 H new ATOM 128 N ALA A 10 -0.704 -0.448 5.015 1.00 0.00 N ATOM 129 CA ALA A 10 0.626 -0.570 5.554 1.00 0.00 C ATOM 130 C ALA A 10 1.201 0.816 5.825 1.00 0.00 C ATOM 131 O ALA A 10 0.972 1.743 5.042 1.00 0.00 O ATOM 132 CB ALA A 10 1.514 -1.333 4.580 1.00 0.00 C ATOM 0 H ALA A 10 -0.786 0.240 4.267 1.00 0.00 H new ATOM 0 HA ALA A 10 0.585 -1.123 6.492 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.518 -1.421 4.995 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.101 -2.328 4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.559 -0.797 3.632 1.00 0.00 H new ATOM 138 N PRO A 11 1.899 0.993 6.954 1.00 0.00 N ATOM 139 CA PRO A 11 2.538 2.269 7.298 1.00 0.00 C ATOM 140 C PRO A 11 3.824 2.509 6.484 1.00 0.00 C ATOM 141 O PRO A 11 4.685 1.625 6.384 1.00 0.00 O ATOM 142 CB PRO A 11 2.871 2.100 8.781 1.00 0.00 C ATOM 143 CG PRO A 11 3.040 0.631 8.971 1.00 0.00 C ATOM 144 CD PRO A 11 2.101 -0.028 8.003 1.00 0.00 C ATOM 0 HA PRO A 11 1.897 3.124 7.083 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.780 2.640 9.046 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.073 2.491 9.412 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.070 0.330 8.780 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.808 0.342 9.996 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.527 -0.943 7.593 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.160 -0.301 8.481 1.00 0.00 H new ATOM 152 N VAL A 12 3.946 3.685 5.912 1.00 0.00 N ATOM 153 CA VAL A 12 5.089 4.040 5.095 1.00 0.00 C ATOM 154 C VAL A 12 5.202 5.563 4.968 1.00 0.00 C ATOM 155 O VAL A 12 4.197 6.254 4.758 1.00 0.00 O ATOM 156 CB VAL A 12 5.010 3.372 3.677 1.00 0.00 C ATOM 157 CG1 VAL A 12 3.722 3.724 2.978 1.00 0.00 C ATOM 158 CG2 VAL A 12 6.195 3.759 2.802 1.00 0.00 C ATOM 0 H VAL A 12 3.252 4.428 6.000 1.00 0.00 H new ATOM 0 HA VAL A 12 5.984 3.662 5.589 1.00 0.00 H new ATOM 0 HB VAL A 12 5.041 2.294 3.836 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.697 3.246 1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.878 3.375 3.573 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.658 4.805 2.856 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.102 3.276 1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.212 4.841 2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.120 3.438 3.280 1.00 0.00 H new ATOM 168 N TYR A 13 6.396 6.077 5.144 1.00 0.00 N ATOM 169 CA TYR A 13 6.660 7.474 4.948 1.00 0.00 C ATOM 170 C TYR A 13 8.149 7.629 4.632 1.00 0.00 C ATOM 171 O TYR A 13 8.972 6.890 5.179 1.00 0.00 O ATOM 172 CB TYR A 13 6.277 8.289 6.194 1.00 0.00 C ATOM 173 CG TYR A 13 6.164 9.776 5.941 1.00 0.00 C ATOM 174 CD1 TYR A 13 5.010 10.302 5.395 1.00 0.00 C ATOM 175 CD2 TYR A 13 7.199 10.646 6.240 1.00 0.00 C ATOM 176 CE1 TYR A 13 4.880 11.646 5.152 1.00 0.00 C ATOM 177 CE2 TYR A 13 7.077 12.000 6.000 1.00 0.00 C ATOM 178 CZ TYR A 13 5.911 12.490 5.456 1.00 0.00 C ATOM 179 OH TYR A 13 5.774 13.826 5.221 1.00 0.00 O ATOM 0 H TYR A 13 7.211 5.533 5.428 1.00 0.00 H new ATOM 0 HA TYR A 13 6.058 7.855 4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.325 7.922 6.578 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.022 8.118 6.971 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.191 9.640 5.154 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.113 10.260 6.666 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.968 12.035 4.723 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.890 12.670 6.237 1.00 0.00 H new ATOM 0 HH TYR A 13 6.593 14.291 5.491 1.00 0.00 H new ATOM 189 N PRO A 14 8.530 8.525 3.703 1.00 0.00 N ATOM 190 CA PRO A 14 7.596 9.367 2.948 1.00 0.00 C ATOM 191 C PRO A 14 6.882 8.583 1.847 1.00 0.00 C ATOM 192 O PRO A 14 7.264 7.435 1.531 1.00 0.00 O ATOM 193 CB PRO A 14 8.499 10.452 2.331 1.00 0.00 C ATOM 194 CG PRO A 14 9.855 10.240 2.927 1.00 0.00 C ATOM 195 CD PRO A 14 9.912 8.797 3.315 1.00 0.00 C ATOM 0 HA PRO A 14 6.805 9.767 3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.531 10.363 1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.123 11.450 2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.639 10.483 2.210 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.006 10.884 3.794 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.234 8.165 2.487 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.607 8.624 4.137 1.00 0.00 H new ATOM 203 N CYS A 15 5.864 9.183 1.278 1.00 0.00 N ATOM 204 CA CYS A 15 5.105 8.543 0.238 1.00 0.00 C ATOM 205 C CYS A 15 5.827 8.622 -1.077 1.00 0.00 C ATOM 206 O CYS A 15 6.063 9.710 -1.632 1.00 0.00 O ATOM 207 CB CYS A 15 3.688 9.120 0.103 1.00 0.00 C ATOM 208 SG CYS A 15 2.754 8.460 -1.336 1.00 0.00 S ATOM 0 H CYS A 15 5.543 10.120 1.522 1.00 0.00 H new ATOM 0 HA CYS A 15 5.002 7.497 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.130 8.907 1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.754 10.204 0.015 1.00 0.00 H new ATOM 213 N LYS A 16 6.213 7.485 -1.538 1.00 0.00 N ATOM 214 CA LYS A 16 6.815 7.317 -2.784 1.00 0.00 C ATOM 215 C LYS A 16 6.181 6.083 -3.317 1.00 0.00 C ATOM 216 O LYS A 16 6.023 5.130 -2.558 1.00 0.00 O ATOM 217 CB LYS A 16 8.311 7.114 -2.607 1.00 0.00 C ATOM 218 CG LYS A 16 9.127 7.399 -3.830 1.00 0.00 C ATOM 219 CD LYS A 16 8.938 8.841 -4.223 1.00 0.00 C ATOM 220 CE LYS A 16 9.774 9.223 -5.410 1.00 0.00 C ATOM 221 NZ LYS A 16 9.538 10.625 -5.803 1.00 0.00 N ATOM 0 H LYS A 16 6.106 6.613 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 16 6.687 8.174 -3.446 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.658 7.755 -1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.491 6.084 -2.298 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.180 7.197 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.823 6.744 -4.646 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.887 9.019 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.195 9.482 -3.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.829 9.082 -5.175 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.543 8.565 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.130 10.859 -6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.536 10.752 -6.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.782 11.253 -5.011 1.00 0.00 H new ATOM 235 N GLU A 17 5.814 6.089 -4.567 1.00 0.00 N ATOM 236 CA GLU A 17 5.076 4.981 -5.170 1.00 0.00 C ATOM 237 C GLU A 17 5.865 3.684 -5.022 1.00 0.00 C ATOM 238 O GLU A 17 5.343 2.686 -4.534 1.00 0.00 O ATOM 239 CB GLU A 17 4.782 5.315 -6.638 1.00 0.00 C ATOM 240 CG GLU A 17 3.633 4.549 -7.293 1.00 0.00 C ATOM 241 CD GLU A 17 3.906 3.091 -7.603 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.727 2.814 -8.504 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.230 2.209 -7.059 1.00 0.00 O ATOM 0 H GLU A 17 6.011 6.856 -5.209 1.00 0.00 H new ATOM 0 HA GLU A 17 4.125 4.837 -4.658 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.566 6.381 -6.709 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.687 5.134 -7.217 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.764 4.605 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.366 5.055 -8.221 1.00 0.00 H new ATOM 250 N LYS A 18 7.147 3.738 -5.348 1.00 0.00 N ATOM 251 CA LYS A 18 8.002 2.565 -5.251 1.00 0.00 C ATOM 252 C LYS A 18 8.153 2.101 -3.795 1.00 0.00 C ATOM 253 O LYS A 18 8.133 0.915 -3.516 1.00 0.00 O ATOM 254 CB LYS A 18 9.377 2.805 -5.903 1.00 0.00 C ATOM 255 CG LYS A 18 10.230 3.880 -5.255 1.00 0.00 C ATOM 256 CD LYS A 18 11.547 4.025 -5.982 1.00 0.00 C ATOM 257 CE LYS A 18 12.433 5.061 -5.324 1.00 0.00 C ATOM 258 NZ LYS A 18 13.714 5.221 -6.031 1.00 0.00 N ATOM 0 H LYS A 18 7.618 4.579 -5.681 1.00 0.00 H new ATOM 0 HA LYS A 18 7.513 1.765 -5.807 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.934 1.868 -5.891 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.222 3.070 -6.949 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.696 4.830 -5.265 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.411 3.627 -4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.061 3.064 -6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.362 4.308 -7.018 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.912 6.018 -5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.623 4.772 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.290 5.939 -5.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.224 4.314 -6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.535 5.522 -7.010 1.00 0.00 H new ATOM 272 N ALA A 19 8.246 3.052 -2.872 1.00 0.00 N ATOM 273 CA ALA A 19 8.407 2.744 -1.449 1.00 0.00 C ATOM 274 C ALA A 19 7.134 2.141 -0.902 1.00 0.00 C ATOM 275 O ALA A 19 7.169 1.157 -0.183 1.00 0.00 O ATOM 276 CB ALA A 19 8.774 3.995 -0.660 1.00 0.00 C ATOM 0 H ALA A 19 8.213 4.050 -3.082 1.00 0.00 H new ATOM 0 HA ALA A 19 9.218 2.023 -1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.888 3.740 0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.712 4.402 -1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.985 4.739 -0.770 1.00 0.00 H new ATOM 282 N CYS A 20 6.024 2.729 -1.284 1.00 0.00 N ATOM 283 CA CYS A 20 4.703 2.282 -0.896 1.00 0.00 C ATOM 284 C CYS A 20 4.502 0.848 -1.364 1.00 0.00 C ATOM 285 O CYS A 20 4.200 -0.042 -0.568 1.00 0.00 O ATOM 286 CB CYS A 20 3.658 3.222 -1.525 1.00 0.00 C ATOM 287 SG CYS A 20 1.925 2.789 -1.212 1.00 0.00 S ATOM 0 H CYS A 20 6.013 3.551 -1.888 1.00 0.00 H new ATOM 0 HA CYS A 20 4.591 2.307 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.834 4.232 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.819 3.246 -2.603 1.00 0.00 H new ATOM 292 N LYS A 21 4.766 0.629 -2.642 1.00 0.00 N ATOM 293 CA LYS A 21 4.652 -0.669 -3.281 1.00 0.00 C ATOM 294 C LYS A 21 5.605 -1.689 -2.602 1.00 0.00 C ATOM 295 O LYS A 21 5.236 -2.844 -2.371 1.00 0.00 O ATOM 296 CB LYS A 21 4.979 -0.478 -4.768 1.00 0.00 C ATOM 297 CG LYS A 21 4.754 -1.667 -5.677 1.00 0.00 C ATOM 298 CD LYS A 21 5.107 -1.284 -7.113 1.00 0.00 C ATOM 299 CE LYS A 21 4.982 -2.453 -8.071 1.00 0.00 C ATOM 300 NZ LYS A 21 5.911 -3.539 -7.729 1.00 0.00 N ATOM 0 H LYS A 21 5.072 1.366 -3.277 1.00 0.00 H new ATOM 0 HA LYS A 21 3.644 -1.072 -3.179 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.382 0.353 -5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.025 -0.181 -4.850 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.367 -2.508 -5.352 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.714 -1.990 -5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.453 -0.477 -7.442 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.127 -0.900 -7.144 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.959 -2.830 -8.053 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.179 -2.113 -9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.958 -4.216 -8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.857 -3.144 -7.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.576 -4.026 -6.873 1.00 0.00 H new ATOM 314 N SER A 22 6.797 -1.226 -2.234 1.00 0.00 N ATOM 315 CA SER A 22 7.781 -2.054 -1.546 1.00 0.00 C ATOM 316 C SER A 22 7.302 -2.455 -0.142 1.00 0.00 C ATOM 317 O SER A 22 7.351 -3.633 0.218 1.00 0.00 O ATOM 318 CB SER A 22 9.135 -1.334 -1.473 1.00 0.00 C ATOM 319 OG SER A 22 9.651 -1.097 -2.780 1.00 0.00 O ATOM 0 H SER A 22 7.106 -0.269 -2.404 1.00 0.00 H new ATOM 0 HA SER A 22 7.904 -2.970 -2.124 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.021 -0.388 -0.945 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.842 -1.935 -0.901 1.00 0.00 H new ATOM 0 HG SER A 22 9.346 -0.222 -3.098 1.00 0.00 H new ATOM 325 N VAL A 23 6.828 -1.489 0.631 1.00 0.00 N ATOM 326 CA VAL A 23 6.329 -1.752 1.978 1.00 0.00 C ATOM 327 C VAL A 23 5.115 -2.668 1.911 1.00 0.00 C ATOM 328 O VAL A 23 4.976 -3.618 2.719 1.00 0.00 O ATOM 329 CB VAL A 23 5.998 -0.430 2.730 1.00 0.00 C ATOM 330 CG1 VAL A 23 5.332 -0.701 4.067 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.272 0.358 2.953 1.00 0.00 C ATOM 0 H VAL A 23 6.777 -0.510 0.349 1.00 0.00 H new ATOM 0 HA VAL A 23 7.113 -2.254 2.545 1.00 0.00 H new ATOM 0 HB VAL A 23 5.304 0.143 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.115 0.245 4.564 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.403 -1.248 3.906 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.999 -1.295 4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.040 1.284 3.480 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.966 -0.234 3.549 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.728 0.592 1.991 1.00 0.00 H new ATOM 341 N CYS A 24 4.272 -2.415 0.927 1.00 0.00 N ATOM 342 CA CYS A 24 3.136 -3.253 0.662 1.00 0.00 C ATOM 343 C CYS A 24 3.542 -4.700 0.467 1.00 0.00 C ATOM 344 O CYS A 24 2.961 -5.557 1.085 1.00 0.00 O ATOM 345 CB CYS A 24 2.312 -2.735 -0.510 1.00 0.00 C ATOM 346 SG CYS A 24 1.315 -1.271 -0.109 1.00 0.00 S ATOM 0 H CYS A 24 4.363 -1.621 0.294 1.00 0.00 H new ATOM 0 HA CYS A 24 2.496 -3.214 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.982 -2.493 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.652 -3.529 -0.858 1.00 0.00 H new ATOM 351 N LYS A 25 4.596 -4.951 -0.339 1.00 0.00 N ATOM 352 CA LYS A 25 5.117 -6.321 -0.563 1.00 0.00 C ATOM 353 C LYS A 25 5.515 -6.997 0.740 1.00 0.00 C ATOM 354 O LYS A 25 5.351 -8.201 0.900 1.00 0.00 O ATOM 355 CB LYS A 25 6.364 -6.313 -1.444 1.00 0.00 C ATOM 356 CG LYS A 25 6.171 -5.990 -2.904 1.00 0.00 C ATOM 357 CD LYS A 25 7.524 -6.008 -3.595 1.00 0.00 C ATOM 358 CE LYS A 25 7.415 -5.866 -5.094 1.00 0.00 C ATOM 359 NZ LYS A 25 8.747 -5.762 -5.736 1.00 0.00 N ATOM 0 H LYS A 25 5.103 -4.226 -0.846 1.00 0.00 H new ATOM 0 HA LYS A 25 4.304 -6.863 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.067 -5.592 -1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.834 -7.294 -1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.502 -6.717 -3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.704 -5.011 -3.015 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.139 -5.199 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.036 -6.941 -3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.881 -6.724 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.826 -4.980 -5.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.630 -5.666 -6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.247 -4.929 -5.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.300 -6.618 -5.529 1.00 0.00 H new ATOM 373 N GLU A 26 6.052 -6.223 1.652 1.00 0.00 N ATOM 374 CA GLU A 26 6.537 -6.761 2.903 1.00 0.00 C ATOM 375 C GLU A 26 5.395 -7.154 3.824 1.00 0.00 C ATOM 376 O GLU A 26 5.434 -8.218 4.470 1.00 0.00 O ATOM 377 CB GLU A 26 7.481 -5.775 3.591 1.00 0.00 C ATOM 378 CG GLU A 26 8.694 -5.410 2.749 1.00 0.00 C ATOM 379 CD GLU A 26 9.439 -6.632 2.270 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.136 -7.272 3.080 1.00 0.00 O ATOM 381 OE2 GLU A 26 9.325 -6.987 1.073 1.00 0.00 O ATOM 0 H GLU A 26 6.165 -5.214 1.552 1.00 0.00 H new ATOM 0 HA GLU A 26 7.098 -7.667 2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.930 -4.866 3.834 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.819 -6.205 4.534 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.375 -4.820 1.890 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.366 -4.782 3.334 1.00 0.00 H new ATOM 388 N HIS A 27 4.386 -6.322 3.892 1.00 0.00 N ATOM 389 CA HIS A 27 3.243 -6.620 4.744 1.00 0.00 C ATOM 390 C HIS A 27 2.310 -7.616 4.074 1.00 0.00 C ATOM 391 O HIS A 27 1.780 -8.529 4.723 1.00 0.00 O ATOM 392 CB HIS A 27 2.474 -5.348 5.144 1.00 0.00 C ATOM 393 CG HIS A 27 3.239 -4.412 6.031 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.288 -3.618 5.749 1.00 0.00 N flip ATOM 395 CD2 HIS A 27 2.947 -4.193 7.361 1.00 0.00 C flip ATOM 396 CE1 HIS A 27 4.652 -2.912 6.888 1.00 0.00 C flip ATOM 397 NE2 HIS A 27 3.813 -3.291 7.831 1.00 0.00 N flip ATOM 0 H HIS A 27 4.324 -5.443 3.379 1.00 0.00 H new ATOM 0 HA HIS A 27 3.635 -7.068 5.657 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.183 -4.815 4.239 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.554 -5.639 5.652 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.745 -3.546 4.840 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.157 -4.668 7.924 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.457 -2.199 6.982 1.00 0.00 H new ATOM 405 N TYR A 28 2.130 -7.456 2.788 1.00 0.00 N ATOM 406 CA TYR A 28 1.249 -8.285 2.000 1.00 0.00 C ATOM 407 C TYR A 28 2.009 -8.656 0.730 1.00 0.00 C ATOM 408 O TYR A 28 2.142 -7.851 -0.182 1.00 0.00 O ATOM 409 CB TYR A 28 -0.050 -7.501 1.668 1.00 0.00 C ATOM 410 CG TYR A 28 -0.669 -6.823 2.885 1.00 0.00 C ATOM 411 CD1 TYR A 28 -1.400 -7.544 3.820 1.00 0.00 C ATOM 412 CD2 TYR A 28 -0.473 -5.464 3.117 1.00 0.00 C ATOM 413 CE1 TYR A 28 -1.907 -6.934 4.949 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.988 -4.848 4.239 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.700 -5.588 5.153 1.00 0.00 C ATOM 416 OH TYR A 28 -2.177 -4.993 6.297 1.00 0.00 O ATOM 0 H TYR A 28 2.601 -6.731 2.246 1.00 0.00 H new ATOM 0 HA TYR A 28 0.956 -9.186 2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.171 -6.747 0.913 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.778 -8.185 1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.574 -8.598 3.661 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.093 -4.881 2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.465 -7.511 5.671 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.833 -3.791 4.398 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.976 -4.034 6.275 1.00 0.00 H new ATOM 426 N HIS A 29 2.509 -9.867 0.686 1.00 0.00 N ATOM 427 CA HIS A 29 3.450 -10.305 -0.358 1.00 0.00 C ATOM 428 C HIS A 29 2.870 -10.270 -1.762 1.00 0.00 C ATOM 429 O HIS A 29 3.607 -10.188 -2.745 1.00 0.00 O ATOM 430 CB HIS A 29 4.005 -11.700 -0.058 1.00 0.00 C ATOM 431 CG HIS A 29 4.664 -11.834 1.286 1.00 0.00 C ATOM 432 ND1 HIS A 29 5.695 -11.033 1.736 1.00 0.00 N ATOM 433 CD2 HIS A 29 4.401 -12.695 2.293 1.00 0.00 C ATOM 434 CE1 HIS A 29 6.022 -11.423 2.969 1.00 0.00 C ATOM 435 NE2 HIS A 29 5.262 -12.435 3.359 1.00 0.00 N ATOM 0 H HIS A 29 2.284 -10.591 1.368 1.00 0.00 H new ATOM 0 HA HIS A 29 4.261 -9.577 -0.335 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.191 -12.422 -0.123 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.728 -11.963 -0.830 1.00 0.00 H new ATOM 0 HD1 HIS A 29 6.132 -10.273 1.215 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.643 -13.464 2.275 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.801 -10.974 3.568 1.00 0.00 H new ATOM 443 N HIS A 30 1.571 -10.307 -1.865 1.00 0.00 N ATOM 444 CA HIS A 30 0.923 -10.317 -3.164 1.00 0.00 C ATOM 445 C HIS A 30 0.488 -8.915 -3.582 1.00 0.00 C ATOM 446 O HIS A 30 -0.284 -8.751 -4.528 1.00 0.00 O ATOM 447 CB HIS A 30 -0.280 -11.260 -3.161 1.00 0.00 C ATOM 448 CG HIS A 30 0.046 -12.715 -2.937 1.00 0.00 C ATOM 449 ND1 HIS A 30 0.090 -13.648 -3.942 1.00 0.00 N ATOM 450 CD2 HIS A 30 0.283 -13.399 -1.784 1.00 0.00 C ATOM 451 CE1 HIS A 30 0.336 -14.841 -3.399 1.00 0.00 C ATOM 452 NE2 HIS A 30 0.462 -14.748 -2.082 1.00 0.00 N ATOM 0 H HIS A 30 0.932 -10.331 -1.070 1.00 0.00 H new ATOM 0 HA HIS A 30 1.652 -10.677 -3.890 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.974 -10.936 -2.385 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.800 -11.163 -4.114 1.00 0.00 H new ATOM 0 HD2 HIS A 30 0.325 -12.965 -0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.421 -15.761 -3.958 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.650 -15.505 -1.425 1.00 0.00 H new ATOM 460 N ALA A 31 0.976 -7.907 -2.875 1.00 0.00 N ATOM 461 CA ALA A 31 0.635 -6.537 -3.193 1.00 0.00 C ATOM 462 C ALA A 31 1.328 -6.095 -4.458 1.00 0.00 C ATOM 463 O ALA A 31 2.551 -6.230 -4.596 1.00 0.00 O ATOM 464 CB ALA A 31 0.965 -5.604 -2.052 1.00 0.00 C ATOM 0 H ALA A 31 1.607 -8.015 -2.081 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.442 -6.495 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.696 -4.584 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.405 -5.901 -1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.033 -5.652 -1.840 1.00 0.00 H new ATOM 470 N CYS A 32 0.558 -5.581 -5.365 1.00 0.00 N ATOM 471 CA CYS A 32 1.046 -5.157 -6.653 1.00 0.00 C ATOM 472 C CYS A 32 1.100 -3.629 -6.772 1.00 0.00 C ATOM 473 O CYS A 32 1.843 -3.087 -7.587 1.00 0.00 O ATOM 474 CB CYS A 32 0.146 -5.753 -7.738 1.00 0.00 C ATOM 475 SG CYS A 32 -1.633 -5.483 -7.418 1.00 0.00 S ATOM 0 H CYS A 32 -0.444 -5.439 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 32 2.068 -5.516 -6.776 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.407 -5.314 -8.701 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.338 -6.823 -7.814 1.00 0.00 H new ATOM 480 N LYS A 33 0.341 -2.931 -5.940 1.00 0.00 N ATOM 481 CA LYS A 33 0.255 -1.482 -6.036 1.00 0.00 C ATOM 482 C LYS A 33 -0.168 -0.912 -4.689 1.00 0.00 C ATOM 483 O LYS A 33 -0.741 -1.634 -3.886 1.00 0.00 O ATOM 484 CB LYS A 33 -0.769 -1.126 -7.149 1.00 0.00 C ATOM 485 CG LYS A 33 -0.939 0.363 -7.470 1.00 0.00 C ATOM 486 CD LYS A 33 0.381 1.037 -7.845 1.00 0.00 C ATOM 487 CE LYS A 33 1.104 0.327 -8.982 1.00 0.00 C ATOM 488 NZ LYS A 33 2.323 1.047 -9.379 1.00 0.00 N ATOM 0 H LYS A 33 -0.221 -3.342 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 33 1.222 -1.050 -6.294 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.472 -1.640 -8.063 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.741 -1.526 -6.859 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.647 0.475 -8.291 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.370 0.870 -6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.187 2.070 -8.133 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.030 1.066 -6.970 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.363 -0.686 -8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.437 0.239 -9.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.844 0.486 -10.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.065 1.966 -9.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.924 1.199 -8.544 1.00 0.00 H new ATOM 502 N GLY A 34 0.132 0.349 -4.438 1.00 0.00 N ATOM 503 CA GLY A 34 -0.256 0.971 -3.198 1.00 0.00 C ATOM 504 C GLY A 34 -0.723 2.399 -3.409 1.00 0.00 C ATOM 505 O GLY A 34 -0.283 3.067 -4.355 1.00 0.00 O ATOM 0 H GLY A 34 0.642 0.957 -5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.054 0.392 -2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.587 0.962 -2.507 1.00 0.00 H new ATOM 509 N GLU A 35 -1.621 2.849 -2.564 1.00 0.00 N ATOM 510 CA GLU A 35 -2.158 4.209 -2.601 1.00 0.00 C ATOM 511 C GLU A 35 -1.929 4.851 -1.235 1.00 0.00 C ATOM 512 O GLU A 35 -2.293 4.268 -0.218 1.00 0.00 O ATOM 513 CB GLU A 35 -3.665 4.146 -2.884 1.00 0.00 C ATOM 514 CG GLU A 35 -4.368 5.485 -3.055 1.00 0.00 C ATOM 515 CD GLU A 35 -3.908 6.243 -4.272 1.00 0.00 C ATOM 516 OE1 GLU A 35 -3.022 7.090 -4.157 1.00 0.00 O ATOM 517 OE2 GLU A 35 -4.447 6.009 -5.378 1.00 0.00 O ATOM 0 H GLU A 35 -2.012 2.278 -1.815 1.00 0.00 H new ATOM 0 HA GLU A 35 -1.666 4.792 -3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.820 3.558 -3.789 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -4.146 3.607 -2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.443 5.318 -3.123 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.196 6.095 -2.168 1.00 0.00 H new ATOM 524 N CYS A 36 -1.332 6.013 -1.206 1.00 0.00 N ATOM 525 CA CYS A 36 -1.062 6.695 0.057 1.00 0.00 C ATOM 526 C CYS A 36 -2.300 7.470 0.520 1.00 0.00 C ATOM 527 O CYS A 36 -2.643 8.506 -0.048 1.00 0.00 O ATOM 528 CB CYS A 36 0.132 7.655 -0.075 1.00 0.00 C ATOM 529 SG CYS A 36 1.700 6.891 -0.600 1.00 0.00 S ATOM 0 H CYS A 36 -1.019 6.517 -2.036 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.814 5.936 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.129 8.435 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.290 8.144 0.886 1.00 0.00 H new ATOM 534 N GLU A 37 -2.944 6.975 1.548 1.00 0.00 N ATOM 535 CA GLU A 37 -4.156 7.564 2.077 1.00 0.00 C ATOM 536 C GLU A 37 -3.913 8.033 3.499 1.00 0.00 C ATOM 537 O GLU A 37 -3.327 7.308 4.306 1.00 0.00 O ATOM 538 CB GLU A 37 -5.300 6.546 2.042 1.00 0.00 C ATOM 539 CG GLU A 37 -5.705 6.112 0.638 1.00 0.00 C ATOM 540 CD GLU A 37 -6.251 7.255 -0.182 1.00 0.00 C ATOM 541 OE1 GLU A 37 -7.454 7.564 -0.061 1.00 0.00 O ATOM 542 OE2 GLU A 37 -5.496 7.876 -0.964 1.00 0.00 O ATOM 0 H GLU A 37 -2.640 6.141 2.050 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.437 8.419 1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.005 5.665 2.612 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.168 6.974 2.543 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.841 5.684 0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.457 5.326 0.706 1.00 0.00 H new ATOM 549 N TYR A 38 -4.331 9.227 3.801 1.00 0.00 N ATOM 550 CA TYR A 38 -4.129 9.794 5.111 1.00 0.00 C ATOM 551 C TYR A 38 -5.179 9.299 6.074 1.00 0.00 C ATOM 552 O TYR A 38 -6.370 9.303 5.765 1.00 0.00 O ATOM 553 CB TYR A 38 -4.153 11.324 5.064 1.00 0.00 C ATOM 554 CG TYR A 38 -3.050 11.961 4.250 1.00 0.00 C ATOM 555 CD1 TYR A 38 -3.252 12.321 2.923 1.00 0.00 C ATOM 556 CD2 TYR A 38 -1.812 12.219 4.814 1.00 0.00 C ATOM 557 CE1 TYR A 38 -2.253 12.920 2.190 1.00 0.00 C ATOM 558 CE2 TYR A 38 -0.807 12.814 4.085 1.00 0.00 C ATOM 559 CZ TYR A 38 -1.033 13.163 2.775 1.00 0.00 C ATOM 560 OH TYR A 38 -0.041 13.767 2.056 1.00 0.00 O ATOM 0 H TYR A 38 -4.822 9.839 3.149 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.147 9.474 5.458 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.113 11.644 4.659 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.095 11.704 6.084 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.208 12.128 2.460 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.632 11.949 5.844 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.427 13.198 1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.154 13.005 4.540 1.00 0.00 H new ATOM 0 HH TYR A 38 0.756 13.866 2.617 1.00 0.00 H new ATOM 570 N HIS A 39 -4.739 8.849 7.216 1.00 0.00 N ATOM 571 CA HIS A 39 -5.624 8.410 8.266 1.00 0.00 C ATOM 572 C HIS A 39 -5.293 9.153 9.512 1.00 0.00 C ATOM 573 O HIS A 39 -4.245 8.925 10.122 1.00 0.00 O ATOM 574 CB HIS A 39 -5.532 6.900 8.514 1.00 0.00 C ATOM 575 CG HIS A 39 -6.045 6.075 7.389 1.00 0.00 C ATOM 576 ND1 HIS A 39 -5.262 5.260 6.619 1.00 0.00 N ATOM 577 CD2 HIS A 39 -7.304 5.941 6.920 1.00 0.00 C ATOM 578 CE1 HIS A 39 -6.039 4.667 5.719 1.00 0.00 C ATOM 579 NE2 HIS A 39 -7.300 5.045 5.861 1.00 0.00 N ATOM 0 H HIS A 39 -3.749 8.775 7.449 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.648 8.617 7.956 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.492 6.635 8.702 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.091 6.655 9.417 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.174 6.450 7.307 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.689 3.970 4.972 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -8.101 4.741 5.307 1.00 0.00 H new ATOM 587 N GLY A 40 -6.140 10.073 9.864 1.00 0.00 N ATOM 588 CA GLY A 40 -5.921 10.869 11.024 1.00 0.00 C ATOM 589 C GLY A 40 -4.869 11.915 10.772 1.00 0.00 C ATOM 590 O GLY A 40 -5.155 12.959 10.181 1.00 0.00 O ATOM 0 H GLY A 40 -6.997 10.289 9.355 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.853 11.350 11.320 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.614 10.232 11.853 1.00 0.00 H new ATOM 594 N ARG A 41 -3.654 11.629 11.180 1.00 0.00 N ATOM 595 CA ARG A 41 -2.555 12.556 11.020 1.00 0.00 C ATOM 596 C ARG A 41 -1.375 11.912 10.300 1.00 0.00 C ATOM 597 O ARG A 41 -0.371 12.583 10.016 1.00 0.00 O ATOM 598 CB ARG A 41 -2.105 13.093 12.381 1.00 0.00 C ATOM 599 CG ARG A 41 -3.166 13.895 13.106 1.00 0.00 C ATOM 600 CD ARG A 41 -2.685 14.385 14.456 1.00 0.00 C ATOM 601 NE ARG A 41 -3.694 15.233 15.095 1.00 0.00 N ATOM 602 CZ ARG A 41 -3.608 15.789 16.314 1.00 0.00 C ATOM 603 NH1 ARG A 41 -2.555 15.561 17.098 1.00 0.00 N ATOM 604 NH2 ARG A 41 -4.591 16.573 16.740 1.00 0.00 N ATOM 0 H ARG A 41 -3.399 10.750 11.631 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.913 13.383 10.407 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.804 12.255 13.010 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.224 13.719 12.240 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.457 14.748 12.493 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.056 13.281 13.240 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.461 13.533 15.098 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.758 14.945 14.335 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.544 15.419 14.563 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.800 14.957 16.774 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.504 15.991 18.022 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.400 16.747 16.143 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.538 17.001 17.664 1.00 0.00 H new ATOM 618 N GLU A 42 -1.481 10.635 9.986 1.00 0.00 N ATOM 619 CA GLU A 42 -0.389 9.926 9.345 1.00 0.00 C ATOM 620 C GLU A 42 -0.896 9.247 8.073 1.00 0.00 C ATOM 621 O GLU A 42 -2.060 8.854 7.994 1.00 0.00 O ATOM 622 CB GLU A 42 0.226 8.901 10.319 1.00 0.00 C ATOM 623 CG GLU A 42 1.547 8.305 9.849 1.00 0.00 C ATOM 624 CD GLU A 42 2.142 7.332 10.837 1.00 0.00 C ATOM 625 OE1 GLU A 42 2.607 7.756 11.925 1.00 0.00 O ATOM 626 OE2 GLU A 42 2.197 6.127 10.539 1.00 0.00 O ATOM 0 H GLU A 42 -2.310 10.068 10.164 1.00 0.00 H new ATOM 0 HA GLU A 42 0.393 10.634 9.070 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.381 9.382 11.285 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.488 8.093 10.477 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.391 7.797 8.897 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.258 9.111 9.668 1.00 0.00 H new ATOM 633 N VAL A 43 -0.049 9.144 7.078 1.00 0.00 N ATOM 634 CA VAL A 43 -0.429 8.534 5.821 1.00 0.00 C ATOM 635 C VAL A 43 -0.136 7.023 5.842 1.00 0.00 C ATOM 636 O VAL A 43 0.879 6.586 6.391 1.00 0.00 O ATOM 637 CB VAL A 43 0.270 9.239 4.612 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.765 9.004 4.595 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.355 8.845 3.294 1.00 0.00 C ATOM 0 H VAL A 43 0.915 9.476 7.112 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.503 8.665 5.691 1.00 0.00 H new ATOM 0 HB VAL A 43 0.113 10.309 4.749 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.204 9.514 3.737 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.205 9.394 5.513 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.964 7.935 4.523 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.159 9.356 2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.268 7.767 3.158 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.408 9.127 3.292 1.00 0.00 H new ATOM 649 N HIS A 44 -1.055 6.241 5.322 1.00 0.00 N ATOM 650 CA HIS A 44 -0.913 4.793 5.251 1.00 0.00 C ATOM 651 C HIS A 44 -1.115 4.385 3.806 1.00 0.00 C ATOM 652 O HIS A 44 -1.814 5.065 3.071 1.00 0.00 O ATOM 653 CB HIS A 44 -1.989 4.065 6.104 1.00 0.00 C ATOM 654 CG HIS A 44 -2.008 4.352 7.596 1.00 0.00 C ATOM 655 ND1 HIS A 44 -2.881 3.741 8.469 1.00 0.00 N ATOM 656 CD2 HIS A 44 -1.270 5.202 8.355 1.00 0.00 C ATOM 657 CE1 HIS A 44 -2.665 4.218 9.690 1.00 0.00 C ATOM 658 NE2 HIS A 44 -1.691 5.115 9.681 1.00 0.00 N ATOM 0 H HIS A 44 -1.931 6.589 4.932 1.00 0.00 H new ATOM 0 HA HIS A 44 0.071 4.520 5.631 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.969 4.319 5.699 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.857 2.992 5.969 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.578 3.039 8.219 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.482 5.844 7.989 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.211 3.915 10.571 1.00 0.00 H new ATOM 666 N CYS A 45 -0.523 3.319 3.399 1.00 0.00 N ATOM 667 CA CYS A 45 -0.714 2.837 2.054 1.00 0.00 C ATOM 668 C CYS A 45 -1.742 1.751 1.976 1.00 0.00 C ATOM 669 O CYS A 45 -1.685 0.786 2.718 1.00 0.00 O ATOM 670 CB CYS A 45 0.584 2.365 1.421 1.00 0.00 C ATOM 671 SG CYS A 45 1.504 3.662 0.561 1.00 0.00 S ATOM 0 H CYS A 45 0.103 2.753 3.972 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.080 3.693 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.219 1.938 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.361 1.565 0.716 1.00 0.00 H new ATOM 676 N HIS A 46 -2.705 1.944 1.113 1.00 0.00 N ATOM 677 CA HIS A 46 -3.671 0.926 0.795 1.00 0.00 C ATOM 678 C HIS A 46 -3.069 0.056 -0.266 1.00 0.00 C ATOM 679 O HIS A 46 -2.845 0.503 -1.395 1.00 0.00 O ATOM 680 CB HIS A 46 -4.999 1.523 0.308 1.00 0.00 C ATOM 681 CG HIS A 46 -5.831 2.151 1.382 1.00 0.00 C ATOM 682 ND1 HIS A 46 -7.041 2.766 1.155 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.634 2.203 2.717 1.00 0.00 C ATOM 684 CE1 HIS A 46 -7.535 3.158 2.328 1.00 0.00 C ATOM 685 NE2 HIS A 46 -6.717 2.836 3.314 1.00 0.00 N ATOM 0 H HIS A 46 -2.842 2.819 0.607 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.903 0.351 1.692 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.787 2.273 -0.454 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.582 0.736 -0.172 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.483 2.899 0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.771 1.814 3.238 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.477 3.670 2.456 1.00 0.00 H new ATOM 693 N CYS A 47 -2.756 -1.136 0.103 1.00 0.00 N ATOM 694 CA CYS A 47 -2.089 -2.049 -0.768 1.00 0.00 C ATOM 695 C CYS A 47 -3.087 -2.856 -1.567 1.00 0.00 C ATOM 696 O CYS A 47 -3.976 -3.496 -1.003 1.00 0.00 O ATOM 697 CB CYS A 47 -1.202 -2.955 0.065 1.00 0.00 C ATOM 698 SG CYS A 47 -0.073 -2.028 1.160 1.00 0.00 S ATOM 0 H CYS A 47 -2.957 -1.513 1.029 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.477 -1.495 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.827 -3.613 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.616 -3.592 -0.598 1.00 0.00 H new ATOM 703 N TYR A 48 -2.945 -2.813 -2.857 1.00 0.00 N ATOM 704 CA TYR A 48 -3.798 -3.535 -3.769 1.00 0.00 C ATOM 705 C TYR A 48 -3.113 -4.824 -4.118 1.00 0.00 C ATOM 706 O TYR A 48 -1.871 -4.875 -4.148 1.00 0.00 O ATOM 707 CB TYR A 48 -3.989 -2.764 -5.076 1.00 0.00 C ATOM 708 CG TYR A 48 -4.537 -1.362 -4.962 1.00 0.00 C ATOM 709 CD1 TYR A 48 -3.695 -0.297 -4.727 1.00 0.00 C ATOM 710 CD2 TYR A 48 -5.885 -1.103 -5.138 1.00 0.00 C ATOM 711 CE1 TYR A 48 -4.165 0.981 -4.668 1.00 0.00 C ATOM 712 CE2 TYR A 48 -6.373 0.183 -5.075 1.00 0.00 C ATOM 713 CZ TYR A 48 -5.504 1.225 -4.840 1.00 0.00 C ATOM 714 OH TYR A 48 -5.969 2.517 -4.797 1.00 0.00 O ATOM 0 H TYR A 48 -2.220 -2.266 -3.321 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.766 -3.688 -3.292 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.026 -2.713 -5.585 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.658 -3.340 -5.716 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.640 -0.479 -4.587 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.564 -1.921 -5.327 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.485 1.800 -4.486 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.428 0.373 -5.209 1.00 0.00 H new ATOM 0 HH TYR A 48 -6.939 2.520 -4.938 1.00 0.00 H new ATOM 724 N GLY A 49 -3.872 -5.842 -4.376 1.00 0.00 N ATOM 725 CA GLY A 49 -3.302 -7.085 -4.785 1.00 0.00 C ATOM 726 C GLY A 49 -4.283 -8.202 -4.674 1.00 0.00 C ATOM 727 O GLY A 49 -5.373 -8.031 -4.119 1.00 0.00 O ATOM 0 H GLY A 49 -4.890 -5.836 -4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.956 -7.005 -5.815 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.429 -7.305 -4.171 1.00 0.00 H new ATOM 731 N ASP A 50 -3.912 -9.325 -5.187 1.00 0.00 N ATOM 732 CA ASP A 50 -4.738 -10.513 -5.154 1.00 0.00 C ATOM 733 C ASP A 50 -3.885 -11.610 -4.576 1.00 0.00 C ATOM 734 O ASP A 50 -2.876 -11.994 -5.186 1.00 0.00 O ATOM 735 CB ASP A 50 -5.192 -10.872 -6.576 1.00 0.00 C ATOM 736 CG ASP A 50 -6.167 -12.028 -6.646 1.00 0.00 C ATOM 737 OD1 ASP A 50 -7.388 -11.791 -6.693 1.00 0.00 O ATOM 738 OD2 ASP A 50 -5.742 -13.196 -6.719 1.00 0.00 O ATOM 0 H ASP A 50 -3.014 -9.460 -5.652 1.00 0.00 H new ATOM 0 HA ASP A 50 -5.634 -10.362 -4.552 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.653 -9.995 -7.030 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.314 -11.116 -7.174 1.00 0.00 H new