USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 463 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 Single : A 1 GLY N :NH3+ -148:sc= 0.0123 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc=-0.00469 (180deg=-0.132) USER MOD Single : A 6 SER OG : rot 165:sc= 0.252 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -74:sc= 0.262 USER MOD Single : A 17 SER OG : rot 180:sc= 0.216 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.207 F(o=-1,f=-0.21) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -138:sc= 0.0993 (180deg=-0.224) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.167 X(o=-0.17,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.736 K(o=0.74,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.0101 K(o=-0.01,f=-0.68) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.01 USER MOD Single : A 54 HIS :FLIP no HD1:sc= -0.236 F(o=-2.4,f=-0.22) USER MOD Single : A 55 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00537) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -137:sc= 0.27 (180deg=0.00825) USER MOD Single : A 62 HIS : no HD1:sc= -1.37 X(o=-1.4,f=-1.3) USER MOD Single : A 63 ASN : amide:sc= 0.0296 K(o=0.03,f=-4.5!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.468 -21.424 10.793 1.00 0.00 N ATOM 2 CA GLY A 1 4.844 -20.009 11.045 1.00 0.00 C ATOM 3 C GLY A 1 3.679 -19.235 11.575 1.00 0.00 C ATOM 4 O GLY A 1 2.887 -19.721 12.377 1.00 0.00 O ATOM 0 H1 GLY A 1 5.292 -22.037 10.958 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.698 -21.698 11.436 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.150 -21.529 9.808 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.668 -19.969 11.758 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.199 -19.553 10.121 1.00 0.00 H new ATOM 10 N ASP A 2 3.521 -17.989 11.096 1.00 0.00 N ATOM 11 CA ASP A 2 2.430 -17.118 11.473 1.00 0.00 C ATOM 12 C ASP A 2 2.244 -16.047 10.398 1.00 0.00 C ATOM 13 O ASP A 2 3.051 -15.881 9.483 1.00 0.00 O ATOM 14 CB ASP A 2 2.641 -16.504 12.896 1.00 0.00 C ATOM 15 CG ASP A 2 3.882 -15.620 12.994 1.00 0.00 C ATOM 16 OD1 ASP A 2 4.428 -15.039 12.075 1.00 0.00 O ATOM 17 OD2 ASP A 2 4.335 -15.462 14.280 1.00 0.00 O ATOM 0 H ASP A 2 4.165 -17.567 10.427 1.00 0.00 H new ATOM 0 HA ASP A 2 1.513 -17.704 11.538 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.763 -15.917 13.165 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.720 -17.311 13.624 1.00 0.00 H new ATOM 23 N ASP A 3 1.130 -15.306 10.475 1.00 0.00 N ATOM 24 CA ASP A 3 0.855 -14.150 9.671 1.00 0.00 C ATOM 25 C ASP A 3 0.242 -13.126 10.617 1.00 0.00 C ATOM 26 O ASP A 3 -0.849 -13.316 11.151 1.00 0.00 O ATOM 27 CB ASP A 3 -0.093 -14.546 8.512 1.00 0.00 C ATOM 28 CG ASP A 3 -0.265 -13.412 7.526 1.00 0.00 C ATOM 29 OD1 ASP A 3 0.582 -13.039 6.741 1.00 0.00 O ATOM 30 OD2 ASP A 3 -1.482 -12.772 7.629 1.00 0.00 O ATOM 0 H ASP A 3 0.379 -15.520 11.131 1.00 0.00 H new ATOM 0 HA ASP A 3 1.745 -13.729 9.203 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.305 -15.420 7.997 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.065 -14.829 8.916 1.00 0.00 H new ATOM 36 N VAL A 4 0.980 -12.036 10.870 1.00 0.00 N ATOM 37 CA VAL A 4 0.696 -11.078 11.919 1.00 0.00 C ATOM 38 C VAL A 4 0.539 -9.670 11.360 1.00 0.00 C ATOM 39 O VAL A 4 -0.571 -9.260 11.029 1.00 0.00 O ATOM 40 CB VAL A 4 1.678 -11.178 13.094 1.00 0.00 C ATOM 41 CG1 VAL A 4 1.113 -12.205 14.097 1.00 0.00 C ATOM 42 CG2 VAL A 4 3.099 -11.629 12.691 1.00 0.00 C ATOM 0 H VAL A 4 1.812 -11.800 10.329 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.271 -11.339 12.348 1.00 0.00 H new ATOM 0 HB VAL A 4 1.774 -10.178 13.516 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.792 -12.297 14.945 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.137 -11.871 14.448 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.011 -13.173 13.607 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.731 -11.674 13.578 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.050 -12.615 12.229 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.519 -10.916 11.982 1.00 0.00 H new ATOM 52 N LYS A 5 1.614 -8.869 11.218 1.00 0.00 N ATOM 53 CA LYS A 5 1.545 -7.452 10.919 1.00 0.00 C ATOM 54 C LYS A 5 1.631 -7.182 9.439 1.00 0.00 C ATOM 55 O LYS A 5 2.405 -6.364 8.947 1.00 0.00 O ATOM 56 CB LYS A 5 2.682 -6.693 11.640 1.00 0.00 C ATOM 57 CG LYS A 5 2.730 -6.881 13.164 1.00 0.00 C ATOM 58 CD LYS A 5 1.472 -6.381 13.892 1.00 0.00 C ATOM 59 CE LYS A 5 1.540 -6.580 15.410 1.00 0.00 C ATOM 60 NZ LYS A 5 2.660 -5.810 15.991 1.00 0.00 N ATOM 0 H LYS A 5 2.570 -9.212 11.313 1.00 0.00 H new ATOM 0 HA LYS A 5 0.577 -7.098 11.275 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.635 -7.014 11.220 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.581 -5.629 11.424 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.870 -7.939 13.386 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.599 -6.355 13.558 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.331 -5.322 13.676 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.600 -6.905 13.501 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.601 -6.264 15.865 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.664 -7.639 15.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.578 -5.807 17.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.562 -6.249 15.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.629 -4.832 15.638 1.00 0.00 H new ATOM 74 N SER A 6 0.782 -7.906 8.713 1.00 0.00 N ATOM 75 CA SER A 6 0.653 -7.897 7.270 1.00 0.00 C ATOM 76 C SER A 6 0.317 -6.555 6.654 1.00 0.00 C ATOM 77 O SER A 6 -0.492 -5.779 7.160 1.00 0.00 O ATOM 78 CB SER A 6 -0.436 -8.889 6.794 1.00 0.00 C ATOM 79 OG SER A 6 -0.139 -10.184 7.311 1.00 0.00 O ATOM 0 H SER A 6 0.127 -8.554 9.151 1.00 0.00 H new ATOM 0 HA SER A 6 1.650 -8.182 6.934 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.418 -8.563 7.136 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.471 -8.917 5.705 1.00 0.00 H new ATOM 0 HG SER A 6 -0.926 -10.761 7.221 1.00 0.00 H new ATOM 85 N ALA A 7 0.941 -6.277 5.496 1.00 0.00 N ATOM 86 CA ALA A 7 0.449 -5.341 4.528 1.00 0.00 C ATOM 87 C ALA A 7 -0.128 -6.110 3.362 1.00 0.00 C ATOM 88 O ALA A 7 0.328 -7.193 3.011 1.00 0.00 O ATOM 89 CB ALA A 7 1.605 -4.482 3.996 1.00 0.00 C ATOM 0 H ALA A 7 1.819 -6.718 5.222 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.304 -4.706 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.223 -3.773 3.261 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.063 -3.937 4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.350 -5.125 3.527 1.00 0.00 H new ATOM 95 N CYS A 8 -1.142 -5.535 2.705 1.00 0.00 N ATOM 96 CA CYS A 8 -1.612 -6.010 1.430 1.00 0.00 C ATOM 97 C CYS A 8 -1.202 -5.052 0.311 1.00 0.00 C ATOM 98 O CYS A 8 -1.112 -3.835 0.478 1.00 0.00 O ATOM 99 CB CYS A 8 -3.133 -6.338 1.489 1.00 0.00 C ATOM 100 SG CYS A 8 -4.285 -5.001 1.014 1.00 0.00 S ATOM 0 H CYS A 8 -1.651 -4.725 3.057 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.127 -6.956 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.321 -7.194 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.374 -6.649 2.506 1.00 0.00 H new ATOM 105 N CYS A 9 -0.892 -5.611 -0.877 1.00 0.00 N ATOM 106 CA CYS A 9 -0.291 -4.858 -1.943 1.00 0.00 C ATOM 107 C CYS A 9 -0.674 -5.410 -3.303 1.00 0.00 C ATOM 108 O CYS A 9 -0.213 -6.464 -3.731 1.00 0.00 O ATOM 109 CB CYS A 9 1.242 -5.019 -1.781 1.00 0.00 C ATOM 110 SG CYS A 9 2.265 -3.965 -2.856 1.00 0.00 S ATOM 0 H CYS A 9 -1.059 -6.592 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.624 -3.821 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.503 -4.810 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.501 -6.060 -1.971 1.00 0.00 H new ATOM 115 N ASP A 10 -1.536 -4.698 -4.055 1.00 0.00 N ATOM 116 CA ASP A 10 -1.893 -5.093 -5.405 1.00 0.00 C ATOM 117 C ASP A 10 -0.978 -4.508 -6.485 1.00 0.00 C ATOM 118 O ASP A 10 -0.815 -5.073 -7.565 1.00 0.00 O ATOM 119 CB ASP A 10 -3.331 -4.604 -5.674 1.00 0.00 C ATOM 120 CG ASP A 10 -3.925 -5.326 -6.872 1.00 0.00 C ATOM 121 OD1 ASP A 10 -3.968 -6.533 -6.999 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.406 -4.477 -7.823 1.00 0.00 O ATOM 0 H ASP A 10 -1.993 -3.844 -3.736 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.794 -6.177 -5.462 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.951 -4.777 -4.794 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.328 -3.529 -5.855 1.00 0.00 H new ATOM 128 N THR A 11 -0.383 -3.333 -6.216 1.00 0.00 N ATOM 129 CA THR A 11 0.151 -2.453 -7.242 1.00 0.00 C ATOM 130 C THR A 11 1.147 -1.564 -6.553 1.00 0.00 C ATOM 131 O THR A 11 0.910 -1.053 -5.456 1.00 0.00 O ATOM 132 CB THR A 11 -0.899 -1.494 -7.825 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.100 -2.162 -8.178 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.399 -0.769 -9.076 1.00 0.00 C ATOM 0 H THR A 11 -0.264 -2.974 -5.269 1.00 0.00 H new ATOM 0 HA THR A 11 0.547 -3.076 -8.044 1.00 0.00 H new ATOM 0 HB THR A 11 -1.089 -0.774 -7.029 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.739 -1.515 -8.543 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.179 -0.104 -9.447 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.488 -0.185 -8.828 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.149 -1.500 -9.845 1.00 0.00 H new ATOM 142 N CYS A 12 2.305 -1.341 -7.185 1.00 0.00 N ATOM 143 CA CYS A 12 3.477 -0.904 -6.489 1.00 0.00 C ATOM 144 C CYS A 12 4.444 -0.217 -7.408 1.00 0.00 C ATOM 145 O CYS A 12 4.388 -0.324 -8.631 1.00 0.00 O ATOM 146 CB CYS A 12 4.174 -2.130 -5.850 1.00 0.00 C ATOM 147 SG CYS A 12 4.667 -3.394 -7.067 1.00 0.00 S ATOM 0 H CYS A 12 2.436 -1.463 -8.189 1.00 0.00 H new ATOM 0 HA CYS A 12 3.169 -0.191 -5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.057 -1.795 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.503 -2.581 -5.119 1.00 0.00 H new ATOM 152 N LEU A 13 5.360 0.524 -6.789 1.00 0.00 N ATOM 153 CA LEU A 13 6.212 1.458 -7.462 1.00 0.00 C ATOM 154 C LEU A 13 7.421 1.579 -6.590 1.00 0.00 C ATOM 155 O LEU A 13 7.332 1.562 -5.359 1.00 0.00 O ATOM 156 CB LEU A 13 5.471 2.806 -7.573 1.00 0.00 C ATOM 157 CG LEU A 13 6.234 4.008 -8.168 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.243 4.911 -8.913 1.00 0.00 C ATOM 159 CD2 LEU A 13 6.978 4.844 -7.113 1.00 0.00 C ATOM 0 H LEU A 13 5.522 0.479 -5.783 1.00 0.00 H new ATOM 0 HA LEU A 13 6.486 1.147 -8.470 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.577 2.647 -8.176 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.136 3.085 -6.574 1.00 0.00 H new ATOM 0 HG LEU A 13 6.989 3.602 -8.841 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.775 5.763 -9.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.767 4.346 -9.714 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.482 5.267 -8.218 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.492 5.672 -7.601 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.263 5.237 -6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.707 4.217 -6.599 1.00 0.00 H new ATOM 171 N CYS A 14 8.594 1.645 -7.228 1.00 0.00 N ATOM 172 CA CYS A 14 9.869 1.503 -6.589 1.00 0.00 C ATOM 173 C CYS A 14 10.868 2.374 -7.278 1.00 0.00 C ATOM 174 O CYS A 14 10.914 2.483 -8.500 1.00 0.00 O ATOM 175 CB CYS A 14 10.416 0.059 -6.682 1.00 0.00 C ATOM 176 SG CYS A 14 9.635 -1.119 -5.543 1.00 0.00 S ATOM 0 H CYS A 14 8.665 1.804 -8.233 1.00 0.00 H new ATOM 0 HA CYS A 14 9.725 1.775 -5.543 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.284 -0.301 -7.703 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.488 0.077 -6.486 1.00 0.00 H new ATOM 181 N THR A 15 11.721 3.012 -6.477 1.00 0.00 N ATOM 182 CA THR A 15 12.744 3.904 -6.980 1.00 0.00 C ATOM 183 C THR A 15 13.971 3.187 -7.478 1.00 0.00 C ATOM 184 O THR A 15 14.454 2.237 -6.861 1.00 0.00 O ATOM 185 CB THR A 15 13.276 4.848 -5.911 1.00 0.00 C ATOM 186 OG1 THR A 15 13.754 4.133 -4.768 1.00 0.00 O ATOM 187 CG2 THR A 15 12.136 5.773 -5.463 1.00 0.00 C ATOM 0 H THR A 15 11.715 2.919 -5.461 1.00 0.00 H new ATOM 0 HA THR A 15 12.232 4.432 -7.784 1.00 0.00 H new ATOM 0 HB THR A 15 14.105 5.414 -6.336 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.993 3.787 -4.257 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.502 6.456 -4.696 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.775 6.346 -6.317 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.320 5.175 -5.057 1.00 0.00 H new ATOM 195 N ARG A 16 14.604 3.744 -8.522 1.00 0.00 N ATOM 196 CA ARG A 16 16.007 3.515 -8.750 1.00 0.00 C ATOM 197 C ARG A 16 16.761 4.459 -7.835 1.00 0.00 C ATOM 198 O ARG A 16 16.578 5.675 -7.867 1.00 0.00 O ATOM 199 CB ARG A 16 16.459 3.762 -10.200 1.00 0.00 C ATOM 200 CG ARG A 16 15.855 2.770 -11.206 1.00 0.00 C ATOM 201 CD ARG A 16 16.748 2.550 -12.433 1.00 0.00 C ATOM 202 NE ARG A 16 17.950 1.783 -11.986 1.00 0.00 N ATOM 203 CZ ARG A 16 18.979 1.452 -12.821 1.00 0.00 C ATOM 204 NH1 ARG A 16 18.968 1.792 -14.139 1.00 0.00 N ATOM 205 NH2 ARG A 16 20.041 0.767 -12.309 1.00 0.00 N ATOM 0 H ARG A 16 14.155 4.350 -9.208 1.00 0.00 H new ATOM 0 HA ARG A 16 16.211 2.463 -8.549 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.183 4.776 -10.491 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.546 3.701 -10.249 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.685 1.814 -10.710 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.882 3.137 -11.532 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.209 2.001 -13.205 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.043 3.505 -12.868 1.00 0.00 H new ATOM 0 HE ARG A 16 18.005 1.492 -11.010 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.177 2.307 -14.526 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.750 1.532 -14.739 1.00 0.00 H new ATOM 0 HH21 ARG A 16 20.055 0.513 -11.321 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.821 0.509 -12.914 1.00 0.00 H new ATOM 219 N SER A 17 17.583 3.892 -6.949 1.00 0.00 N ATOM 220 CA SER A 17 18.213 4.592 -5.857 1.00 0.00 C ATOM 221 C SER A 17 19.084 3.556 -5.200 1.00 0.00 C ATOM 222 O SER A 17 19.292 2.464 -5.726 1.00 0.00 O ATOM 223 CB SER A 17 17.219 5.184 -4.805 1.00 0.00 C ATOM 224 OG SER A 17 17.841 6.149 -3.952 1.00 0.00 O ATOM 0 H SER A 17 17.828 2.902 -6.984 1.00 0.00 H new ATOM 0 HA SER A 17 18.751 5.459 -6.241 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.380 5.648 -5.323 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.812 4.375 -4.198 1.00 0.00 H new ATOM 0 HG SER A 17 17.183 6.493 -3.313 1.00 0.00 H new ATOM 230 N GLN A 18 19.611 3.873 -4.022 1.00 0.00 N ATOM 231 CA GLN A 18 20.599 3.073 -3.359 1.00 0.00 C ATOM 232 C GLN A 18 20.534 3.363 -1.864 1.00 0.00 C ATOM 233 O GLN A 18 21.037 4.394 -1.413 1.00 0.00 O ATOM 234 CB GLN A 18 21.993 3.445 -3.912 1.00 0.00 C ATOM 235 CG GLN A 18 23.141 2.586 -3.332 1.00 0.00 C ATOM 236 CD GLN A 18 24.512 2.851 -3.956 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.588 3.718 -4.987 1.00 0.00 O flip ATOM 238 NE2 GLN A 18 25.519 2.287 -3.515 1.00 0.00 N flip ATOM 0 H GLN A 18 19.349 4.711 -3.503 1.00 0.00 H new ATOM 0 HA GLN A 18 20.416 2.012 -3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.984 3.339 -4.997 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.192 4.495 -3.696 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.204 2.765 -2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.893 1.533 -3.466 1.00 0.00 H new ATOM 0 HE21 GLN A 18 25.438 1.635 -2.735 1.00 0.00 H new ATOM 0 HE22 GLN A 18 26.431 2.473 -3.931 1.00 0.00 H new ATOM 247 N PRO A 19 19.931 2.509 -1.047 1.00 0.00 N ATOM 248 CA PRO A 19 19.131 1.344 -1.429 1.00 0.00 C ATOM 249 C PRO A 19 17.819 1.742 -2.111 1.00 0.00 C ATOM 250 O PRO A 19 17.409 2.894 -1.965 1.00 0.00 O ATOM 251 CB PRO A 19 18.875 0.672 -0.074 1.00 0.00 C ATOM 252 CG PRO A 19 18.777 1.841 0.908 1.00 0.00 C ATOM 253 CD PRO A 19 19.805 2.830 0.372 1.00 0.00 C ATOM 0 HA PRO A 19 19.627 0.701 -2.156 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.957 0.084 -0.087 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.684 -0.007 0.194 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.775 2.270 0.925 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.008 1.532 1.927 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.476 3.859 0.517 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.760 2.725 0.887 1.00 0.00 H new ATOM 261 N PRO A 20 17.147 0.896 -2.884 1.00 0.00 N ATOM 262 CA PRO A 20 15.833 1.216 -3.424 1.00 0.00 C ATOM 263 C PRO A 20 14.760 1.179 -2.354 1.00 0.00 C ATOM 264 O PRO A 20 14.947 0.597 -1.286 1.00 0.00 O ATOM 265 CB PRO A 20 15.612 0.112 -4.469 1.00 0.00 C ATOM 266 CG PRO A 20 16.349 -1.096 -3.889 1.00 0.00 C ATOM 267 CD PRO A 20 17.577 -0.465 -3.224 1.00 0.00 C ATOM 0 HA PRO A 20 15.780 2.223 -3.839 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.552 -0.097 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.014 0.396 -5.442 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.734 -1.637 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.631 -1.807 -4.665 1.00 0.00 H new ATOM 0 HD2 PRO A 20 17.878 -1.021 -2.336 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.433 -0.455 -3.898 1.00 0.00 H new ATOM 275 N THR A 21 13.610 1.806 -2.641 1.00 0.00 N ATOM 276 CA THR A 21 12.644 2.186 -1.626 1.00 0.00 C ATOM 277 C THR A 21 11.356 2.358 -2.385 1.00 0.00 C ATOM 278 O THR A 21 11.352 2.749 -3.553 1.00 0.00 O ATOM 279 CB THR A 21 13.034 3.514 -0.979 1.00 0.00 C ATOM 280 OG1 THR A 21 14.222 3.367 -0.217 1.00 0.00 O ATOM 281 CG2 THR A 21 11.998 4.038 0.015 1.00 0.00 C ATOM 0 H THR A 21 13.332 2.060 -3.589 1.00 0.00 H new ATOM 0 HA THR A 21 12.578 1.447 -0.827 1.00 0.00 H new ATOM 0 HB THR A 21 13.139 4.204 -1.816 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.459 4.227 0.189 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.342 4.983 0.435 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.048 4.192 -0.497 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.864 3.312 0.817 1.00 0.00 H new ATOM 289 N CYS A 22 10.207 1.984 -1.788 1.00 0.00 N ATOM 290 CA CYS A 22 9.027 1.739 -2.590 1.00 0.00 C ATOM 291 C CYS A 22 7.776 2.152 -1.851 1.00 0.00 C ATOM 292 O CYS A 22 7.799 2.797 -0.805 1.00 0.00 O ATOM 293 CB CYS A 22 8.908 0.210 -2.908 1.00 0.00 C ATOM 294 SG CYS A 22 10.345 -0.549 -3.730 1.00 0.00 S ATOM 0 H CYS A 22 10.087 1.852 -0.784 1.00 0.00 H new ATOM 0 HA CYS A 22 9.124 2.321 -3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.726 -0.322 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.032 0.057 -3.538 1.00 0.00 H new ATOM 299 N ARG A 23 6.628 1.716 -2.391 1.00 0.00 N ATOM 300 CA ARG A 23 5.330 1.953 -1.834 1.00 0.00 C ATOM 301 C ARG A 23 4.356 1.181 -2.692 1.00 0.00 C ATOM 302 O ARG A 23 4.435 1.139 -3.919 1.00 0.00 O ATOM 303 CB ARG A 23 4.910 3.446 -1.869 1.00 0.00 C ATOM 304 CG ARG A 23 3.541 3.771 -1.235 1.00 0.00 C ATOM 305 CD ARG A 23 2.993 5.143 -1.635 1.00 0.00 C ATOM 306 NE ARG A 23 3.906 6.171 -1.072 1.00 0.00 N ATOM 307 CZ ARG A 23 4.030 7.439 -1.557 1.00 0.00 C ATOM 308 NH1 ARG A 23 3.320 7.891 -2.626 1.00 0.00 N ATOM 309 NH2 ARG A 23 4.922 8.238 -0.908 1.00 0.00 N ATOM 0 H ARG A 23 6.600 1.174 -3.254 1.00 0.00 H new ATOM 0 HA ARG A 23 5.340 1.648 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.674 4.032 -1.358 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.896 3.776 -2.908 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.824 3.003 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.633 3.728 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.938 5.232 -2.720 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.981 5.278 -1.252 1.00 0.00 H new ATOM 0 HE ARG A 23 4.478 5.911 -0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.662 7.272 -3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.446 8.849 -2.954 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.447 7.875 -0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.065 9.199 -1.218 1.00 0.00 H new ATOM 323 N CYS A 24 3.410 0.502 -2.022 1.00 0.00 N ATOM 324 CA CYS A 24 2.252 -0.095 -2.646 1.00 0.00 C ATOM 325 C CYS A 24 1.215 0.987 -2.872 1.00 0.00 C ATOM 326 O CYS A 24 0.508 1.400 -1.960 1.00 0.00 O ATOM 327 CB CYS A 24 1.666 -1.223 -1.774 1.00 0.00 C ATOM 328 SG CYS A 24 2.898 -2.542 -1.568 1.00 0.00 S ATOM 0 H CYS A 24 3.444 0.359 -1.013 1.00 0.00 H new ATOM 0 HA CYS A 24 2.547 -0.538 -3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.375 -0.829 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.765 -1.623 -2.238 1.00 0.00 H new ATOM 333 N VAL A 25 1.166 1.512 -4.110 1.00 0.00 N ATOM 334 CA VAL A 25 0.351 2.627 -4.551 1.00 0.00 C ATOM 335 C VAL A 25 -1.141 2.381 -4.456 1.00 0.00 C ATOM 336 O VAL A 25 -1.951 3.309 -4.435 1.00 0.00 O ATOM 337 CB VAL A 25 0.765 3.121 -5.933 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.247 3.538 -5.849 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.555 2.055 -7.025 1.00 0.00 C ATOM 0 H VAL A 25 1.736 1.135 -4.867 1.00 0.00 H new ATOM 0 HA VAL A 25 0.550 3.428 -3.839 1.00 0.00 H new ATOM 0 HB VAL A 25 0.138 3.966 -6.218 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.579 3.898 -6.823 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.360 4.332 -5.111 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.850 2.679 -5.554 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.865 2.457 -7.990 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.150 1.172 -6.791 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.499 1.781 -7.068 1.00 0.00 H new ATOM 349 N ASP A 26 -1.525 1.094 -4.395 1.00 0.00 N ATOM 350 CA ASP A 26 -2.897 0.654 -4.338 1.00 0.00 C ATOM 351 C ASP A 26 -3.599 1.062 -3.047 1.00 0.00 C ATOM 352 O ASP A 26 -3.392 0.507 -1.972 1.00 0.00 O ATOM 353 CB ASP A 26 -3.024 -0.867 -4.572 1.00 0.00 C ATOM 354 CG ASP A 26 -4.456 -1.237 -4.928 1.00 0.00 C ATOM 355 OD1 ASP A 26 -5.246 -1.780 -4.190 1.00 0.00 O ATOM 356 OD2 ASP A 26 -4.774 -0.932 -6.220 1.00 0.00 O ATOM 0 H ASP A 26 -0.857 0.323 -4.385 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.406 1.167 -5.154 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.353 -1.174 -5.374 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.716 -1.405 -3.676 1.00 0.00 H new ATOM 362 N VAL A 27 -4.454 2.071 -3.194 1.00 0.00 N ATOM 363 CA VAL A 27 -5.262 2.678 -2.172 1.00 0.00 C ATOM 364 C VAL A 27 -6.448 1.843 -1.734 1.00 0.00 C ATOM 365 O VAL A 27 -7.155 1.235 -2.542 1.00 0.00 O ATOM 366 CB VAL A 27 -5.704 4.026 -2.705 1.00 0.00 C ATOM 367 CG1 VAL A 27 -6.638 3.908 -3.921 1.00 0.00 C ATOM 368 CG2 VAL A 27 -6.405 4.837 -1.623 1.00 0.00 C ATOM 0 H VAL A 27 -4.601 2.509 -4.103 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.663 2.776 -1.267 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.794 4.535 -3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.922 4.904 -4.260 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.123 3.384 -4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.532 3.352 -3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.712 5.800 -2.031 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.283 4.294 -1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.722 4.998 -0.789 1.00 0.00 H new ATOM 378 N ARG A 28 -6.687 1.805 -0.405 1.00 0.00 N ATOM 379 CA ARG A 28 -7.800 1.065 0.138 1.00 0.00 C ATOM 380 C ARG A 28 -8.571 1.923 1.089 1.00 0.00 C ATOM 381 O ARG A 28 -8.068 2.909 1.612 1.00 0.00 O ATOM 382 CB ARG A 28 -7.343 -0.201 0.894 1.00 0.00 C ATOM 383 CG ARG A 28 -6.769 -1.273 -0.044 1.00 0.00 C ATOM 384 CD ARG A 28 -7.823 -1.842 -1.004 1.00 0.00 C ATOM 385 NE ARG A 28 -7.118 -2.607 -2.083 1.00 0.00 N ATOM 386 CZ ARG A 28 -7.402 -3.882 -2.485 1.00 0.00 C ATOM 387 NH1 ARG A 28 -8.304 -4.673 -1.842 1.00 0.00 N ATOM 388 NH2 ARG A 28 -6.743 -4.377 -3.575 1.00 0.00 N ATOM 0 H ARG A 28 -6.116 2.282 0.292 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.421 0.765 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.589 0.073 1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.188 -0.618 1.442 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.950 -0.844 -0.622 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.349 -2.084 0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.513 -2.493 -0.467 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.416 -1.036 -1.436 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.354 -2.131 -2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.800 -4.320 -1.024 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.484 -5.619 -2.178 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.061 -3.798 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.934 -5.325 -3.899 1.00 0.00 H new ATOM 402 N GLU A 29 -9.835 1.559 1.339 1.00 0.00 N ATOM 403 CA GLU A 29 -10.596 1.913 2.510 1.00 0.00 C ATOM 404 C GLU A 29 -9.890 1.597 3.818 1.00 0.00 C ATOM 405 O GLU A 29 -9.577 2.467 4.624 1.00 0.00 O ATOM 406 CB GLU A 29 -11.950 1.178 2.419 1.00 0.00 C ATOM 407 CG GLU A 29 -12.928 1.871 1.456 1.00 0.00 C ATOM 408 CD GLU A 29 -14.217 1.089 1.322 1.00 0.00 C ATOM 409 OE1 GLU A 29 -14.508 0.346 0.406 1.00 0.00 O ATOM 410 OE2 GLU A 29 -15.076 1.301 2.375 1.00 0.00 O ATOM 0 H GLU A 29 -10.367 0.981 0.688 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.730 2.995 2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.783 0.153 2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.398 1.123 3.411 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.146 2.876 1.817 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.462 1.978 0.476 1.00 0.00 H new ATOM 418 N SER A 30 -9.680 0.295 4.059 1.00 0.00 N ATOM 419 CA SER A 30 -8.985 -0.244 5.216 1.00 0.00 C ATOM 420 C SER A 30 -7.502 -0.045 5.228 1.00 0.00 C ATOM 421 O SER A 30 -6.762 -0.572 4.398 1.00 0.00 O ATOM 422 CB SER A 30 -9.248 -1.739 5.494 1.00 0.00 C ATOM 423 OG SER A 30 -10.649 -1.993 5.588 1.00 0.00 O ATOM 0 H SER A 30 -10.006 -0.432 3.423 1.00 0.00 H new ATOM 0 HA SER A 30 -9.430 0.360 6.006 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.816 -2.344 4.697 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.756 -2.034 6.421 1.00 0.00 H new ATOM 0 HG SER A 30 -10.798 -2.946 5.763 1.00 0.00 H new ATOM 429 N CYS A 31 -7.025 0.701 6.238 1.00 0.00 N ATOM 430 CA CYS A 31 -5.614 0.832 6.500 1.00 0.00 C ATOM 431 C CYS A 31 -5.170 -0.173 7.539 1.00 0.00 C ATOM 432 O CYS A 31 -5.960 -0.837 8.200 1.00 0.00 O ATOM 433 CB CYS A 31 -5.197 2.271 6.875 1.00 0.00 C ATOM 434 SG CYS A 31 -3.471 2.599 6.386 1.00 0.00 S ATOM 0 H CYS A 31 -7.618 1.222 6.884 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.096 0.612 5.567 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.859 2.985 6.385 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.309 2.418 7.949 1.00 0.00 H new ATOM 439 N HIS A 32 -3.850 -0.379 7.615 1.00 0.00 N ATOM 440 CA HIS A 32 -3.208 -1.375 8.424 1.00 0.00 C ATOM 441 C HIS A 32 -1.811 -0.833 8.557 1.00 0.00 C ATOM 442 O HIS A 32 -1.309 -0.153 7.661 1.00 0.00 O ATOM 443 CB HIS A 32 -3.189 -2.774 7.751 1.00 0.00 C ATOM 444 CG HIS A 32 -3.464 -2.721 6.283 1.00 0.00 C ATOM 445 ND1 HIS A 32 -4.611 -2.861 5.580 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -2.503 -2.297 5.415 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -4.326 -2.515 4.286 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -3.045 -2.179 4.218 1.00 0.00 N flip ATOM 0 H HIS A 32 -3.185 0.181 7.082 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.722 -1.535 9.372 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.216 -3.237 7.916 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.931 -3.412 8.231 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.472 -2.092 5.665 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.025 -2.516 3.462 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.557 -1.877 3.375 1.00 0.00 H new ATOM 457 N SER A 33 -1.154 -1.095 9.693 1.00 0.00 N ATOM 458 CA SER A 33 0.056 -0.410 10.112 1.00 0.00 C ATOM 459 C SER A 33 1.294 -0.973 9.459 1.00 0.00 C ATOM 460 O SER A 33 2.134 -1.621 10.079 1.00 0.00 O ATOM 461 CB SER A 33 0.267 -0.434 11.650 1.00 0.00 C ATOM 462 OG SER A 33 -0.721 0.374 12.282 1.00 0.00 O ATOM 0 H SER A 33 -1.463 -1.807 10.355 1.00 0.00 H new ATOM 0 HA SER A 33 -0.092 0.621 9.789 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.205 -1.458 12.020 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.263 -0.066 11.896 1.00 0.00 H new ATOM 0 HG SER A 33 -0.587 0.356 13.253 1.00 0.00 H new ATOM 468 N ALA A 34 1.437 -0.693 8.153 1.00 0.00 N ATOM 469 CA ALA A 34 2.629 -0.931 7.382 1.00 0.00 C ATOM 470 C ALA A 34 3.703 0.106 7.679 1.00 0.00 C ATOM 471 O ALA A 34 4.899 -0.172 7.656 1.00 0.00 O ATOM 472 CB ALA A 34 2.279 -0.947 5.880 1.00 0.00 C ATOM 0 H ALA A 34 0.686 -0.279 7.601 1.00 0.00 H new ATOM 0 HA ALA A 34 3.035 -1.902 7.664 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.183 -1.127 5.298 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.556 -1.739 5.683 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.850 0.014 5.596 1.00 0.00 H new ATOM 478 N CYS A 35 3.273 1.341 7.980 1.00 0.00 N ATOM 479 CA CYS A 35 4.073 2.435 8.458 1.00 0.00 C ATOM 480 C CYS A 35 3.404 2.992 9.697 1.00 0.00 C ATOM 481 O CYS A 35 2.483 2.372 10.224 1.00 0.00 O ATOM 482 CB CYS A 35 4.207 3.475 7.334 1.00 0.00 C ATOM 483 SG CYS A 35 2.682 4.359 6.866 1.00 0.00 S ATOM 0 H CYS A 35 2.291 1.599 7.883 1.00 0.00 H new ATOM 0 HA CYS A 35 5.081 2.122 8.730 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.951 4.212 7.637 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.597 2.973 6.448 1.00 0.00 H new ATOM 488 N ASP A 36 3.834 4.166 10.196 1.00 0.00 N ATOM 489 CA ASP A 36 3.260 4.753 11.399 1.00 0.00 C ATOM 490 C ASP A 36 2.339 5.942 11.132 1.00 0.00 C ATOM 491 O ASP A 36 1.701 6.440 12.057 1.00 0.00 O ATOM 492 CB ASP A 36 4.398 5.149 12.372 1.00 0.00 C ATOM 493 CG ASP A 36 4.101 4.743 13.805 1.00 0.00 C ATOM 494 OD1 ASP A 36 4.825 4.054 14.499 1.00 0.00 O ATOM 495 OD2 ASP A 36 2.904 5.229 14.268 1.00 0.00 O ATOM 0 H ASP A 36 4.580 4.720 9.776 1.00 0.00 H new ATOM 0 HA ASP A 36 2.624 3.990 11.849 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.328 4.680 12.050 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.552 6.227 12.327 1.00 0.00 H new ATOM 501 N LYS A 37 2.262 6.442 9.886 1.00 0.00 N ATOM 502 CA LYS A 37 1.415 7.549 9.506 1.00 0.00 C ATOM 503 C LYS A 37 0.588 7.217 8.277 1.00 0.00 C ATOM 504 O LYS A 37 0.938 7.523 7.133 1.00 0.00 O ATOM 505 CB LYS A 37 2.295 8.794 9.253 1.00 0.00 C ATOM 506 CG LYS A 37 1.514 10.103 9.082 1.00 0.00 C ATOM 507 CD LYS A 37 2.290 11.342 9.579 1.00 0.00 C ATOM 508 CE LYS A 37 3.688 11.571 8.980 1.00 0.00 C ATOM 509 NZ LYS A 37 3.622 12.002 7.567 1.00 0.00 N ATOM 0 H LYS A 37 2.806 6.068 9.109 1.00 0.00 H new ATOM 0 HA LYS A 37 0.717 7.754 10.318 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.990 8.907 10.085 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.894 8.624 8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.266 10.236 8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.572 10.030 9.625 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.685 12.226 9.377 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.392 11.267 10.662 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.214 12.326 9.565 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.268 10.651 9.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.354 11.507 7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.685 11.774 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.780 13.028 7.509 1.00 0.00 H new ATOM 523 N CYS A 38 -0.567 6.567 8.493 1.00 0.00 N ATOM 524 CA CYS A 38 -1.578 6.383 7.487 1.00 0.00 C ATOM 525 C CYS A 38 -2.520 7.569 7.439 1.00 0.00 C ATOM 526 O CYS A 38 -3.071 8.022 8.447 1.00 0.00 O ATOM 527 CB CYS A 38 -2.352 5.072 7.743 1.00 0.00 C ATOM 528 SG CYS A 38 -3.363 4.607 6.304 1.00 0.00 S ATOM 0 H CYS A 38 -0.811 6.154 9.393 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.089 6.311 6.516 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.649 4.271 7.970 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.993 5.191 8.617 1.00 0.00 H new ATOM 533 N VAL A 39 -2.667 8.119 6.231 1.00 0.00 N ATOM 534 CA VAL A 39 -3.402 9.304 5.927 1.00 0.00 C ATOM 535 C VAL A 39 -4.566 8.931 5.030 1.00 0.00 C ATOM 536 O VAL A 39 -4.472 8.006 4.225 1.00 0.00 O ATOM 537 CB VAL A 39 -2.413 10.252 5.288 1.00 0.00 C ATOM 538 CG1 VAL A 39 -1.953 9.861 3.880 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.978 11.659 5.245 1.00 0.00 C ATOM 0 H VAL A 39 -2.241 7.706 5.401 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.839 9.792 6.798 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.531 10.197 5.925 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.246 10.603 3.509 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.470 8.884 3.913 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.815 9.817 3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.253 12.328 4.782 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.899 11.663 4.663 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.188 11.998 6.259 1.00 0.00 H new ATOM 549 N CYS A 40 -5.717 9.624 5.152 1.00 0.00 N ATOM 550 CA CYS A 40 -6.949 9.126 4.595 1.00 0.00 C ATOM 551 C CYS A 40 -7.868 10.240 4.140 1.00 0.00 C ATOM 552 O CYS A 40 -8.339 11.066 4.920 1.00 0.00 O ATOM 553 CB CYS A 40 -7.749 8.337 5.648 1.00 0.00 C ATOM 554 SG CYS A 40 -6.978 6.794 6.215 1.00 0.00 S ATOM 0 H CYS A 40 -5.798 10.521 5.631 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.652 8.503 3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.913 8.980 6.512 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.730 8.103 5.234 1.00 0.00 H new ATOM 559 N ALA A 41 -8.133 10.268 2.825 1.00 0.00 N ATOM 560 CA ALA A 41 -9.150 11.082 2.204 1.00 0.00 C ATOM 561 C ALA A 41 -10.578 10.673 2.544 1.00 0.00 C ATOM 562 O ALA A 41 -10.966 9.511 2.469 1.00 0.00 O ATOM 563 CB ALA A 41 -8.962 11.175 0.684 1.00 0.00 C ATOM 0 H ALA A 41 -7.618 9.698 2.154 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.009 12.072 2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.749 11.797 0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.990 11.618 0.464 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.013 10.177 0.249 1.00 0.00 H new ATOM 569 N TYR A 42 -11.416 11.668 2.868 1.00 0.00 N ATOM 570 CA TYR A 42 -12.772 11.514 3.351 1.00 0.00 C ATOM 571 C TYR A 42 -13.842 11.319 2.284 1.00 0.00 C ATOM 572 O TYR A 42 -14.998 11.720 2.415 1.00 0.00 O ATOM 573 CB TYR A 42 -13.099 12.723 4.249 1.00 0.00 C ATOM 574 CG TYR A 42 -12.688 14.044 3.627 1.00 0.00 C ATOM 575 CD1 TYR A 42 -13.465 14.647 2.621 1.00 0.00 C ATOM 576 CD2 TYR A 42 -11.499 14.680 4.028 1.00 0.00 C ATOM 577 CE1 TYR A 42 -13.096 15.885 2.071 1.00 0.00 C ATOM 578 CE2 TYR A 42 -11.144 15.924 3.497 1.00 0.00 C ATOM 579 CZ TYR A 42 -11.948 16.533 2.534 1.00 0.00 C ATOM 580 OH TYR A 42 -11.579 17.803 2.061 1.00 0.00 O ATOM 0 H TYR A 42 -11.140 12.647 2.792 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.799 10.576 3.906 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.170 12.740 4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.594 12.605 5.208 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -14.357 14.151 2.267 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.855 14.203 4.752 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.697 16.334 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.243 16.415 3.834 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.752 18.089 2.502 1.00 0.00 H new ATOM 590 N SER A 43 -13.432 10.687 1.188 1.00 0.00 N ATOM 591 CA SER A 43 -14.181 10.354 -0.010 1.00 0.00 C ATOM 592 C SER A 43 -15.406 9.460 0.172 1.00 0.00 C ATOM 593 O SER A 43 -15.920 9.234 1.260 1.00 0.00 O ATOM 594 CB SER A 43 -13.229 9.754 -1.079 1.00 0.00 C ATOM 595 OG SER A 43 -12.056 10.558 -1.213 1.00 0.00 O ATOM 0 H SER A 43 -12.467 10.364 1.114 1.00 0.00 H new ATOM 0 HA SER A 43 -14.600 11.305 -0.338 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.951 8.738 -0.797 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.744 9.689 -2.038 1.00 0.00 H new ATOM 0 HG SER A 43 -11.466 10.165 -1.889 1.00 0.00 H new ATOM 601 N ASN A 44 -15.879 8.863 -0.930 1.00 0.00 N ATOM 602 CA ASN A 44 -17.027 7.996 -1.002 1.00 0.00 C ATOM 603 C ASN A 44 -16.702 7.014 -2.126 1.00 0.00 C ATOM 604 O ASN A 44 -16.794 7.367 -3.302 1.00 0.00 O ATOM 605 CB ASN A 44 -18.274 8.779 -1.479 1.00 0.00 C ATOM 606 CG ASN A 44 -19.164 9.298 -0.358 1.00 0.00 C ATOM 607 OD1 ASN A 44 -20.321 8.876 -0.266 1.00 0.00 O ATOM 608 ND2 ASN A 44 -18.678 10.241 0.466 1.00 0.00 N ATOM 0 H ASN A 44 -15.434 8.990 -1.839 1.00 0.00 H new ATOM 0 HA ASN A 44 -17.226 7.542 -0.031 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -17.946 9.623 -2.085 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -18.867 8.133 -2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.270 10.633 1.198 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -17.717 10.565 0.360 1.00 0.00 H new ATOM 615 N PRO A 45 -16.293 5.787 -1.826 1.00 0.00 N ATOM 616 CA PRO A 45 -15.881 5.317 -0.506 1.00 0.00 C ATOM 617 C PRO A 45 -14.563 5.956 -0.073 1.00 0.00 C ATOM 618 O PRO A 45 -13.836 6.446 -0.942 1.00 0.00 O ATOM 619 CB PRO A 45 -15.742 3.811 -0.733 1.00 0.00 C ATOM 620 CG PRO A 45 -15.241 3.693 -2.171 1.00 0.00 C ATOM 621 CD PRO A 45 -15.967 4.831 -2.884 1.00 0.00 C ATOM 0 HA PRO A 45 -16.578 5.571 0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.039 3.365 -0.029 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.695 3.299 -0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.158 3.805 -2.231 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.486 2.724 -2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.336 5.286 -3.647 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.867 4.474 -3.385 1.00 0.00 H new ATOM 629 N PRO A 46 -14.230 6.048 1.208 1.00 0.00 N ATOM 630 CA PRO A 46 -13.050 6.771 1.658 1.00 0.00 C ATOM 631 C PRO A 46 -11.780 6.022 1.324 1.00 0.00 C ATOM 632 O PRO A 46 -11.825 4.862 0.921 1.00 0.00 O ATOM 633 CB PRO A 46 -13.272 6.912 3.164 1.00 0.00 C ATOM 634 CG PRO A 46 -14.074 5.668 3.533 1.00 0.00 C ATOM 635 CD PRO A 46 -14.978 5.453 2.320 1.00 0.00 C ATOM 0 HA PRO A 46 -12.925 7.737 1.170 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.327 6.953 3.705 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.817 7.825 3.404 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.425 4.809 3.707 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.654 5.820 4.444 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -15.171 4.394 2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.946 5.936 2.453 1.00 0.00 H new ATOM 643 N GLN A 47 -10.626 6.694 1.407 1.00 0.00 N ATOM 644 CA GLN A 47 -9.408 6.189 0.838 1.00 0.00 C ATOM 645 C GLN A 47 -8.305 6.412 1.826 1.00 0.00 C ATOM 646 O GLN A 47 -8.340 7.381 2.567 1.00 0.00 O ATOM 647 CB GLN A 47 -9.092 6.995 -0.438 1.00 0.00 C ATOM 648 CG GLN A 47 -10.146 6.894 -1.559 1.00 0.00 C ATOM 649 CD GLN A 47 -10.054 5.568 -2.307 1.00 0.00 C ATOM 650 OE1 GLN A 47 -9.434 5.511 -3.371 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.658 4.503 -1.750 1.00 0.00 N ATOM 0 H GLN A 47 -10.528 7.597 1.871 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.505 5.129 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.975 8.044 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.133 6.659 -0.832 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.143 7.001 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.010 7.717 -2.261 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.159 4.605 -0.867 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.615 3.594 -2.210 1.00 0.00 H new ATOM 660 N CYS A 48 -7.273 5.558 1.805 1.00 0.00 N ATOM 661 CA CYS A 48 -6.246 5.552 2.811 1.00 0.00 C ATOM 662 C CYS A 48 -5.021 4.881 2.235 1.00 0.00 C ATOM 663 O CYS A 48 -5.075 3.865 1.521 1.00 0.00 O ATOM 664 CB CYS A 48 -6.616 4.694 4.051 1.00 0.00 C ATOM 665 SG CYS A 48 -7.917 5.364 5.127 1.00 0.00 S ATOM 0 H CYS A 48 -7.142 4.855 1.078 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.098 6.591 3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.930 3.709 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.716 4.550 4.649 1.00 0.00 H new ATOM 670 N GLN A 49 -3.878 5.538 2.531 1.00 0.00 N ATOM 671 CA GLN A 49 -2.564 5.273 2.024 1.00 0.00 C ATOM 672 C GLN A 49 -1.567 5.583 3.122 1.00 0.00 C ATOM 673 O GLN A 49 -1.838 6.328 4.058 1.00 0.00 O ATOM 674 CB GLN A 49 -2.251 6.240 0.858 1.00 0.00 C ATOM 675 CG GLN A 49 -3.089 5.995 -0.414 1.00 0.00 C ATOM 676 CD GLN A 49 -3.876 7.247 -0.799 1.00 0.00 C ATOM 677 OE1 GLN A 49 -5.047 7.421 -0.454 1.00 0.00 O ATOM 678 NE2 GLN A 49 -3.212 8.172 -1.525 1.00 0.00 N ATOM 0 H GLN A 49 -3.878 6.323 3.183 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.506 4.236 1.692 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.416 7.263 1.196 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.194 6.155 0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.434 5.706 -1.236 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.776 5.166 -0.247 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.244 8.006 -1.799 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.679 9.036 -1.799 1.00 0.00 H new ATOM 687 N CYS A 50 -0.336 5.056 3.009 1.00 0.00 N ATOM 688 CA CYS A 50 0.767 5.547 3.822 1.00 0.00 C ATOM 689 C CYS A 50 1.294 6.836 3.221 1.00 0.00 C ATOM 690 O CYS A 50 1.528 6.924 2.019 1.00 0.00 O ATOM 691 CB CYS A 50 1.938 4.529 3.920 1.00 0.00 C ATOM 692 SG CYS A 50 3.230 5.095 5.074 1.00 0.00 S ATOM 0 H CYS A 50 -0.091 4.301 2.369 1.00 0.00 H new ATOM 0 HA CYS A 50 0.380 5.708 4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.554 3.563 4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.373 4.379 2.932 1.00 0.00 H new ATOM 697 N TYR A 51 1.472 7.874 4.062 1.00 0.00 N ATOM 698 CA TYR A 51 2.153 9.112 3.714 1.00 0.00 C ATOM 699 C TYR A 51 3.533 8.887 3.097 1.00 0.00 C ATOM 700 O TYR A 51 3.882 9.377 2.023 1.00 0.00 O ATOM 701 CB TYR A 51 2.230 10.029 4.967 1.00 0.00 C ATOM 702 CG TYR A 51 1.947 11.467 4.626 1.00 0.00 C ATOM 703 CD1 TYR A 51 2.681 12.146 3.641 1.00 0.00 C ATOM 704 CD2 TYR A 51 0.924 12.159 5.295 1.00 0.00 C ATOM 705 CE1 TYR A 51 2.388 13.471 3.315 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.633 13.489 4.976 1.00 0.00 C ATOM 707 CZ TYR A 51 1.354 14.141 3.972 1.00 0.00 C ATOM 708 OH TYR A 51 1.047 15.465 3.609 1.00 0.00 O ATOM 0 H TYR A 51 1.133 7.863 5.024 1.00 0.00 H new ATOM 0 HA TYR A 51 1.567 9.605 2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.514 9.685 5.714 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.221 9.950 5.415 1.00 0.00 H new ATOM 0 HD1 TYR A 51 3.483 11.636 3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 51 0.356 11.658 6.065 1.00 0.00 H new ATOM 0 HE1 TYR A 51 2.962 13.979 2.554 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.149 14.012 5.506 1.00 0.00 H new ATOM 0 HH TYR A 51 0.303 15.790 4.158 1.00 0.00 H new ATOM 718 N ASP A 52 4.352 8.119 3.823 1.00 0.00 N ATOM 719 CA ASP A 52 5.719 7.802 3.494 1.00 0.00 C ATOM 720 C ASP A 52 5.893 6.441 2.818 1.00 0.00 C ATOM 721 O ASP A 52 4.951 5.816 2.334 1.00 0.00 O ATOM 722 CB ASP A 52 6.575 7.991 4.767 1.00 0.00 C ATOM 723 CG ASP A 52 6.211 7.050 5.905 1.00 0.00 C ATOM 724 OD1 ASP A 52 6.799 6.026 6.191 1.00 0.00 O ATOM 725 OD2 ASP A 52 5.137 7.491 6.625 1.00 0.00 O ATOM 0 H ASP A 52 4.051 7.687 4.697 1.00 0.00 H new ATOM 0 HA ASP A 52 6.072 8.491 2.727 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.625 7.846 4.511 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.471 9.019 5.113 1.00 0.00 H new ATOM 731 N THR A 53 7.148 5.973 2.731 1.00 0.00 N ATOM 732 CA THR A 53 7.536 4.786 1.991 1.00 0.00 C ATOM 733 C THR A 53 7.449 3.494 2.778 1.00 0.00 C ATOM 734 O THR A 53 7.411 3.472 4.006 1.00 0.00 O ATOM 735 CB THR A 53 8.941 4.918 1.429 1.00 0.00 C ATOM 736 OG1 THR A 53 9.858 5.390 2.409 1.00 0.00 O ATOM 737 CG2 THR A 53 8.907 5.972 0.308 1.00 0.00 C ATOM 0 H THR A 53 7.935 6.431 3.191 1.00 0.00 H new ATOM 0 HA THR A 53 6.803 4.723 1.186 1.00 0.00 H new ATOM 0 HB THR A 53 9.261 3.936 1.080 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.752 5.461 2.013 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.905 6.087 -0.114 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.218 5.651 -0.473 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.574 6.926 0.716 1.00 0.00 H new ATOM 745 N HIS A 54 7.364 2.343 2.072 1.00 0.00 N ATOM 746 CA HIS A 54 7.432 1.046 2.707 1.00 0.00 C ATOM 747 C HIS A 54 8.107 0.055 1.787 1.00 0.00 C ATOM 748 O HIS A 54 8.078 0.233 0.575 1.00 0.00 O ATOM 749 CB HIS A 54 6.035 0.561 3.167 1.00 0.00 C ATOM 750 CG HIS A 54 5.969 -0.733 3.929 1.00 0.00 C ATOM 751 ND1 HIS A 54 6.162 -1.063 5.230 1.00 0.00 N flip ATOM 752 CD2 HIS A 54 5.528 -1.852 3.289 1.00 0.00 C flip ATOM 753 CE1 HIS A 54 5.842 -2.388 5.352 1.00 0.00 C flip ATOM 754 NE2 HIS A 54 5.463 -2.835 4.162 1.00 0.00 N flip ATOM 0 H HIS A 54 7.248 2.307 1.059 1.00 0.00 H new ATOM 0 HA HIS A 54 8.036 1.132 3.610 1.00 0.00 H new ATOM 0 HB2 HIS A 54 5.595 1.341 3.789 1.00 0.00 H new ATOM 0 HB3 HIS A 54 5.404 0.464 2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 54 5.274 -1.921 2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 54 5.890 -2.970 6.261 1.00 0.00 H new ATOM 0 HE2 HIS A 54 5.168 -3.789 3.956 1.00 0.00 H new ATOM 763 N LYS A 55 8.679 -1.011 2.371 1.00 0.00 N ATOM 764 CA LYS A 55 9.337 -2.174 1.774 1.00 0.00 C ATOM 765 C LYS A 55 9.396 -2.314 0.243 1.00 0.00 C ATOM 766 O LYS A 55 10.232 -1.696 -0.413 1.00 0.00 O ATOM 767 CB LYS A 55 8.761 -3.475 2.396 1.00 0.00 C ATOM 768 CG LYS A 55 9.072 -3.744 3.875 1.00 0.00 C ATOM 769 CD LYS A 55 8.633 -5.167 4.270 1.00 0.00 C ATOM 770 CE LYS A 55 8.461 -5.366 5.779 1.00 0.00 C ATOM 771 NZ LYS A 55 9.721 -5.095 6.504 1.00 0.00 N ATOM 0 H LYS A 55 8.690 -1.081 3.389 1.00 0.00 H new ATOM 0 HA LYS A 55 10.383 -1.995 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.678 -3.455 2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 55 9.130 -4.320 1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 55 10.140 -3.624 4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.559 -3.013 4.499 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.691 -5.397 3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 55 9.370 -5.880 3.901 1.00 0.00 H new ATOM 0 HE2 LYS A 55 7.677 -4.705 6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 55 8.137 -6.387 5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 9.582 -5.271 7.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 10.470 -5.720 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.998 -4.103 6.359 1.00 0.00 H new ATOM 785 N PHE A 56 8.532 -3.162 -0.358 1.00 0.00 N ATOM 786 CA PHE A 56 8.581 -3.515 -1.762 1.00 0.00 C ATOM 787 C PHE A 56 7.198 -4.001 -2.193 1.00 0.00 C ATOM 788 O PHE A 56 6.210 -3.818 -1.483 1.00 0.00 O ATOM 789 CB PHE A 56 9.722 -4.541 -2.067 1.00 0.00 C ATOM 790 CG PHE A 56 9.667 -5.802 -1.229 1.00 0.00 C ATOM 791 CD1 PHE A 56 10.332 -5.860 0.009 1.00 0.00 C ATOM 792 CD2 PHE A 56 8.986 -6.950 -1.673 1.00 0.00 C ATOM 793 CE1 PHE A 56 10.263 -7.004 0.810 1.00 0.00 C ATOM 794 CE2 PHE A 56 8.926 -8.102 -0.881 1.00 0.00 C ATOM 795 CZ PHE A 56 9.549 -8.124 0.372 1.00 0.00 C ATOM 0 H PHE A 56 7.772 -3.620 0.145 1.00 0.00 H new ATOM 0 HA PHE A 56 8.833 -2.636 -2.355 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.675 -4.817 -3.121 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.684 -4.054 -1.908 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.904 -5.008 0.346 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.503 -6.942 -2.639 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.762 -7.023 1.768 1.00 0.00 H new ATOM 0 HE2 PHE A 56 8.399 -8.975 -1.237 1.00 0.00 H new ATOM 0 HZ PHE A 56 9.479 -9.002 0.998 1.00 0.00 H new ATOM 805 N CYS A 57 7.074 -4.628 -3.381 1.00 0.00 N ATOM 806 CA CYS A 57 5.841 -5.226 -3.853 1.00 0.00 C ATOM 807 C CYS A 57 5.494 -6.506 -3.108 1.00 0.00 C ATOM 808 O CYS A 57 6.005 -7.589 -3.390 1.00 0.00 O ATOM 809 CB CYS A 57 5.955 -5.549 -5.358 1.00 0.00 C ATOM 810 SG CYS A 57 6.422 -4.106 -6.361 1.00 0.00 S ATOM 0 H CYS A 57 7.848 -4.726 -4.038 1.00 0.00 H new ATOM 0 HA CYS A 57 5.049 -4.500 -3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.694 -6.338 -5.500 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.001 -5.938 -5.714 1.00 0.00 H new ATOM 815 N TYR A 58 4.609 -6.384 -2.112 1.00 0.00 N ATOM 816 CA TYR A 58 4.305 -7.435 -1.163 1.00 0.00 C ATOM 817 C TYR A 58 3.159 -8.338 -1.596 1.00 0.00 C ATOM 818 O TYR A 58 2.752 -8.377 -2.756 1.00 0.00 O ATOM 819 CB TYR A 58 4.017 -6.775 0.224 1.00 0.00 C ATOM 820 CG TYR A 58 4.486 -7.617 1.381 1.00 0.00 C ATOM 821 CD1 TYR A 58 5.815 -8.073 1.446 1.00 0.00 C ATOM 822 CD2 TYR A 58 3.616 -7.943 2.431 1.00 0.00 C ATOM 823 CE1 TYR A 58 6.229 -8.924 2.477 1.00 0.00 C ATOM 824 CE2 TYR A 58 4.027 -8.787 3.465 1.00 0.00 C ATOM 825 CZ TYR A 58 5.326 -9.302 3.478 1.00 0.00 C ATOM 826 OH TYR A 58 5.721 -10.199 4.490 1.00 0.00 O ATOM 0 H TYR A 58 4.078 -5.529 -1.949 1.00 0.00 H new ATOM 0 HA TYR A 58 5.170 -8.095 -1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.507 -5.802 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.946 -6.597 0.321 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.524 -7.763 0.692 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.616 -7.536 2.440 1.00 0.00 H new ATOM 0 HE1 TYR A 58 7.245 -9.289 2.500 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.339 -9.042 4.257 1.00 0.00 H new ATOM 0 HH TYR A 58 4.972 -10.352 5.103 1.00 0.00 H new ATOM 836 N LYS A 59 2.637 -9.111 -0.634 1.00 0.00 N ATOM 837 CA LYS A 59 1.503 -10.005 -0.729 1.00 0.00 C ATOM 838 C LYS A 59 0.260 -9.399 -1.350 1.00 0.00 C ATOM 839 O LYS A 59 -0.076 -8.232 -1.150 1.00 0.00 O ATOM 840 CB LYS A 59 1.116 -10.573 0.653 1.00 0.00 C ATOM 841 CG LYS A 59 2.205 -11.440 1.299 1.00 0.00 C ATOM 842 CD LYS A 59 1.817 -11.943 2.696 1.00 0.00 C ATOM 843 CE LYS A 59 3.003 -12.653 3.351 1.00 0.00 C ATOM 844 NZ LYS A 59 2.651 -13.221 4.669 1.00 0.00 N ATOM 0 H LYS A 59 3.039 -9.119 0.303 1.00 0.00 H new ATOM 0 HA LYS A 59 1.851 -10.792 -1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.881 -9.745 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.208 -11.166 0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.411 -12.295 0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.127 -10.863 1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.498 -11.105 3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.971 -12.626 2.622 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.355 -13.450 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.827 -11.949 3.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.417 -13.029 5.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.770 -12.786 5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.517 -14.248 4.580 1.00 0.00 H new ATOM 858 N ALA A 60 -0.473 -10.204 -2.129 1.00 0.00 N ATOM 859 CA ALA A 60 -1.633 -9.751 -2.844 1.00 0.00 C ATOM 860 C ALA A 60 -2.834 -9.468 -1.963 1.00 0.00 C ATOM 861 O ALA A 60 -2.965 -9.956 -0.844 1.00 0.00 O ATOM 862 CB ALA A 60 -1.995 -10.779 -3.926 1.00 0.00 C ATOM 0 H ALA A 60 -0.262 -11.192 -2.270 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.369 -8.794 -3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.875 -10.439 -4.471 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.160 -10.889 -4.618 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.207 -11.740 -3.458 1.00 0.00 H new ATOM 868 N CYS A 61 -3.737 -8.613 -2.471 1.00 0.00 N ATOM 869 CA CYS A 61 -4.884 -8.129 -1.743 1.00 0.00 C ATOM 870 C CYS A 61 -6.153 -8.373 -2.525 1.00 0.00 C ATOM 871 O CYS A 61 -6.842 -7.462 -2.967 1.00 0.00 O ATOM 872 CB CYS A 61 -4.716 -6.610 -1.477 1.00 0.00 C ATOM 873 SG CYS A 61 -5.669 -6.045 -0.030 1.00 0.00 S ATOM 0 H CYS A 61 -3.674 -8.242 -3.419 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.955 -8.665 -0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.660 -6.386 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.035 -6.053 -2.358 1.00 0.00 H new ATOM 878 N HIS A 62 -6.492 -9.643 -2.770 1.00 0.00 N ATOM 879 CA HIS A 62 -7.784 -10.010 -3.313 1.00 0.00 C ATOM 880 C HIS A 62 -8.511 -10.904 -2.329 1.00 0.00 C ATOM 881 O HIS A 62 -8.315 -12.112 -2.302 1.00 0.00 O ATOM 882 CB HIS A 62 -7.651 -10.745 -4.649 1.00 0.00 C ATOM 883 CG HIS A 62 -7.066 -9.899 -5.738 1.00 0.00 C ATOM 884 ND1 HIS A 62 -6.778 -10.453 -6.950 1.00 0.00 N ATOM 885 CD2 HIS A 62 -6.715 -8.590 -5.807 1.00 0.00 C ATOM 886 CE1 HIS A 62 -6.251 -9.523 -7.723 1.00 0.00 C ATOM 887 NE2 HIS A 62 -6.195 -8.388 -7.054 1.00 0.00 N ATOM 0 H HIS A 62 -5.874 -10.435 -2.595 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.345 -9.091 -3.483 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.026 -11.627 -4.509 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.634 -11.097 -4.961 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -6.825 -7.851 -5.027 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.919 -9.668 -8.740 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.825 -7.506 -7.409 1.00 0.00 H new ATOM 896 N ASN A 63 -9.353 -10.312 -1.466 1.00 0.00 N ATOM 897 CA ASN A 63 -10.155 -10.986 -0.469 1.00 0.00 C ATOM 898 C ASN A 63 -11.211 -11.950 -0.995 1.00 0.00 C ATOM 899 O ASN A 63 -11.009 -13.162 -1.084 1.00 0.00 O ATOM 900 CB ASN A 63 -10.744 -9.985 0.567 1.00 0.00 C ATOM 901 CG ASN A 63 -11.192 -8.670 -0.068 1.00 0.00 C ATOM 902 OD1 ASN A 63 -12.284 -8.613 -0.635 1.00 0.00 O ATOM 903 ND2 ASN A 63 -10.345 -7.614 -0.032 1.00 0.00 N ATOM 0 H ASN A 63 -9.489 -9.301 -1.456 1.00 0.00 H new ATOM 0 HA ASN A 63 -9.445 -11.640 0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -11.593 -10.448 1.070 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -9.995 -9.777 1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -10.604 -6.737 -0.483 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -9.448 -7.696 0.447 1.00 0.00 H new ATOM 910 N SER A 64 -12.397 -11.407 -1.307 1.00 0.00 N ATOM 911 CA SER A 64 -13.570 -12.189 -1.660 1.00 0.00 C ATOM 912 C SER A 64 -13.647 -12.509 -3.150 1.00 0.00 C ATOM 913 O SER A 64 -12.722 -12.252 -3.921 1.00 0.00 O ATOM 914 CB SER A 64 -14.873 -11.513 -1.147 1.00 0.00 C ATOM 915 OG SER A 64 -15.299 -10.469 -2.019 1.00 0.00 O ATOM 0 H SER A 64 -12.561 -10.400 -1.319 1.00 0.00 H new ATOM 0 HA SER A 64 -13.468 -13.148 -1.153 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.662 -12.260 -1.060 1.00 0.00 H new ATOM 0 HB3 SER A 64 -14.706 -11.109 -0.149 1.00 0.00 H new ATOM 0 HG SER A 64 -16.121 -10.066 -1.669 1.00 0.00 H new ATOM 921 N GLU A 65 -14.778 -13.108 -3.584 1.00 0.00 N ATOM 922 CA GLU A 65 -15.090 -13.508 -4.945 1.00 0.00 C ATOM 923 C GLU A 65 -15.035 -12.441 -6.028 1.00 0.00 C ATOM 924 O GLU A 65 -14.892 -12.739 -7.213 1.00 0.00 O ATOM 925 CB GLU A 65 -16.402 -14.320 -5.030 1.00 0.00 C ATOM 926 CG GLU A 65 -17.734 -13.562 -4.808 1.00 0.00 C ATOM 927 CD GLU A 65 -17.966 -13.131 -3.368 1.00 0.00 C ATOM 928 OE1 GLU A 65 -17.467 -13.637 -2.376 1.00 0.00 O ATOM 929 OE2 GLU A 65 -18.817 -12.075 -3.284 1.00 0.00 O ATOM 0 H GLU A 65 -15.536 -13.333 -2.940 1.00 0.00 H new ATOM 0 HA GLU A 65 -14.242 -14.148 -5.186 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -16.443 -14.789 -6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -16.347 -15.124 -4.296 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -17.749 -12.680 -5.448 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -18.560 -14.199 -5.124 1.00 0.00 H new ATOM 937 N ILE A 66 -15.084 -11.169 -5.623 1.00 0.00 N ATOM 938 CA ILE A 66 -14.955 -10.001 -6.465 1.00 0.00 C ATOM 939 C ILE A 66 -14.510 -8.872 -5.570 1.00 0.00 C ATOM 940 O ILE A 66 -14.679 -8.892 -4.359 1.00 0.00 O ATOM 941 CB ILE A 66 -16.196 -9.538 -7.237 1.00 0.00 C ATOM 942 CG1 ILE A 66 -17.550 -9.871 -6.565 1.00 0.00 C ATOM 943 CG2 ILE A 66 -16.113 -10.121 -8.662 1.00 0.00 C ATOM 944 CD1 ILE A 66 -17.794 -9.222 -5.198 1.00 0.00 C ATOM 0 H ILE A 66 -15.223 -10.925 -4.642 1.00 0.00 H new ATOM 0 HA ILE A 66 -14.252 -10.284 -7.248 1.00 0.00 H new ATOM 0 HB ILE A 66 -16.182 -8.448 -7.253 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -18.352 -9.568 -7.238 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -17.621 -10.953 -6.450 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -16.985 -9.807 -9.235 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -15.208 -9.760 -9.151 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -16.087 -11.209 -8.609 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -18.771 -9.524 -4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -17.021 -9.543 -4.500 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -17.764 -8.137 -5.300 1.00 0.00 H new ATOM 956 N GLU A 67 -13.941 -7.821 -6.189 1.00 0.00 N ATOM 957 CA GLU A 67 -13.679 -6.522 -5.638 1.00 0.00 C ATOM 958 C GLU A 67 -13.645 -5.639 -6.909 1.00 0.00 C ATOM 959 O GLU A 67 -13.558 -4.393 -6.777 1.00 0.00 O ATOM 960 CB GLU A 67 -12.355 -6.370 -4.842 1.00 0.00 C ATOM 961 CG GLU A 67 -11.070 -6.781 -5.603 1.00 0.00 C ATOM 962 CD GLU A 67 -10.639 -8.251 -5.538 1.00 0.00 C ATOM 963 OE1 GLU A 67 -9.657 -8.720 -6.077 1.00 0.00 O ATOM 964 OE2 GLU A 67 -11.437 -9.049 -4.734 1.00 0.00 O ATOM 965 OXT GLU A 67 -13.704 -6.228 -8.032 1.00 0.00 O ATOM 0 H GLU A 67 -13.637 -7.886 -7.161 1.00 0.00 H new ATOM 0 HA GLU A 67 -14.428 -6.266 -4.889 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -12.255 -5.330 -4.531 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -12.426 -6.969 -3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -11.204 -6.517 -6.652 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -10.248 -6.174 -5.224 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 5.211 -15.688 2.867 1.00 0.00 CL HETATM 975 CL CL A 69 1.463 -2.369 15.336 1.00 0.00 CL HETATM 976 CL CL A 70 -8.931 1.915 8.772 1.00 0.00 CL HETATM 977 CL CL A 71 -2.525 -3.420 11.520 1.00 0.00 CL HETATM 978 CL CL A 72 3.387 15.765 8.917 1.00 0.00 CL HETATM 979 CL CL A 73 4.606 -5.790 5.454 1.00 0.00 CL HETATM 980 CL CL A 74 -7.798 -5.353 -7.109 1.00 0.00 CL HETATM 981 CL CL A 75 12.548 5.209 -10.848 1.00 0.00 CL HETATM 982 CL CL A 76 9.213 -0.274 5.673 1.00 0.00 CL HETATM 983 CL CL A 77 7.197 11.737 6.406 1.00 0.00 CL HETATM 984 CL CL A 78 -4.295 -6.029 5.760 1.00 0.00 CL