USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -15:sc= 0.767 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0112 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -6.14! X(o=-6.1!,f=-5.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -52:sc= 0.997 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.801 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -137:sc= -1.35 (180deg=-4.55!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 39 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.287) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.394 -30.485 -7.051 1.00 0.00 N ATOM 2 CA GLY A 1 4.262 -29.954 -5.707 1.00 0.00 C ATOM 3 C GLY A 1 4.303 -28.439 -5.676 1.00 0.00 C ATOM 4 O GLY A 1 5.266 -27.827 -6.138 1.00 0.00 O ATOM 0 H1 GLY A 1 4.360 -31.524 -7.019 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.615 -30.131 -7.642 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.302 -30.181 -7.457 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.323 -30.298 -5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.064 -30.349 -5.083 1.00 0.00 H new ATOM 8 N SER A 2 3.254 -27.832 -5.131 1.00 0.00 N ATOM 9 CA SER A 2 3.170 -26.378 -5.046 1.00 0.00 C ATOM 10 C SER A 2 2.162 -25.953 -3.983 1.00 0.00 C ATOM 11 O SER A 2 1.330 -26.749 -3.547 1.00 0.00 O ATOM 12 CB SER A 2 2.778 -25.789 -6.402 1.00 0.00 C ATOM 13 OG SER A 2 3.740 -26.106 -7.393 1.00 0.00 O ATOM 0 H SER A 2 2.450 -28.324 -4.741 1.00 0.00 H new ATOM 0 HA SER A 2 4.152 -25.998 -4.763 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.803 -26.174 -6.701 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.681 -24.707 -6.318 1.00 0.00 H new ATOM 0 HG SER A 2 4.561 -26.423 -6.962 1.00 0.00 H new ATOM 19 N SER A 3 2.243 -24.692 -3.570 1.00 0.00 N ATOM 20 CA SER A 3 1.341 -24.160 -2.556 1.00 0.00 C ATOM 21 C SER A 3 0.390 -23.131 -3.160 1.00 0.00 C ATOM 22 O SER A 3 0.809 -22.240 -3.897 1.00 0.00 O ATOM 23 CB SER A 3 2.139 -23.526 -1.415 1.00 0.00 C ATOM 24 OG SER A 3 1.300 -22.755 -0.573 1.00 0.00 O ATOM 0 H SER A 3 2.924 -24.020 -3.922 1.00 0.00 H new ATOM 0 HA SER A 3 0.750 -24.987 -2.161 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.627 -24.306 -0.831 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.927 -22.894 -1.825 1.00 0.00 H new ATOM 0 HG SER A 3 1.833 -22.362 0.149 1.00 0.00 H new ATOM 30 N GLY A 4 -0.894 -23.262 -2.841 1.00 0.00 N ATOM 31 CA GLY A 4 -1.885 -22.338 -3.360 1.00 0.00 C ATOM 32 C GLY A 4 -2.477 -21.455 -2.279 1.00 0.00 C ATOM 33 O GLY A 4 -1.787 -21.070 -1.335 1.00 0.00 O ATOM 0 H GLY A 4 -1.265 -23.991 -2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.427 -21.712 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.684 -22.901 -3.843 1.00 0.00 H new ATOM 37 N SER A 5 -3.759 -21.132 -2.417 1.00 0.00 N ATOM 38 CA SER A 5 -4.443 -20.284 -1.447 1.00 0.00 C ATOM 39 C SER A 5 -5.955 -20.459 -1.544 1.00 0.00 C ATOM 40 O SER A 5 -6.455 -21.157 -2.426 1.00 0.00 O ATOM 41 CB SER A 5 -4.072 -18.817 -1.670 1.00 0.00 C ATOM 42 OG SER A 5 -4.417 -18.027 -0.545 1.00 0.00 O ATOM 0 H SER A 5 -4.345 -21.445 -3.191 1.00 0.00 H new ATOM 0 HA SER A 5 -4.124 -20.584 -0.449 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.002 -18.734 -1.862 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.585 -18.439 -2.555 1.00 0.00 H new ATOM 0 HG SER A 5 -4.168 -17.094 -0.712 1.00 0.00 H new ATOM 48 N SER A 6 -6.678 -19.819 -0.630 1.00 0.00 N ATOM 49 CA SER A 6 -8.133 -19.906 -0.609 1.00 0.00 C ATOM 50 C SER A 6 -8.762 -18.518 -0.686 1.00 0.00 C ATOM 51 O SER A 6 -8.073 -17.505 -0.573 1.00 0.00 O ATOM 52 CB SER A 6 -8.604 -20.621 0.659 1.00 0.00 C ATOM 53 OG SER A 6 -8.528 -22.028 0.509 1.00 0.00 O ATOM 0 H SER A 6 -6.280 -19.235 0.105 1.00 0.00 H new ATOM 0 HA SER A 6 -8.450 -20.479 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.992 -20.309 1.505 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.630 -20.331 0.884 1.00 0.00 H new ATOM 0 HG SER A 6 -8.833 -22.462 1.333 1.00 0.00 H new ATOM 59 N GLY A 7 -10.077 -18.480 -0.880 1.00 0.00 N ATOM 60 CA GLY A 7 -10.777 -17.212 -0.970 1.00 0.00 C ATOM 61 C GLY A 7 -11.247 -16.713 0.382 1.00 0.00 C ATOM 62 O GLY A 7 -12.420 -16.853 0.732 1.00 0.00 O ATOM 0 H GLY A 7 -10.670 -19.305 -0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.119 -16.468 -1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.636 -17.321 -1.633 1.00 0.00 H new ATOM 66 N THR A 8 -10.330 -16.129 1.147 1.00 0.00 N ATOM 67 CA THR A 8 -10.655 -15.609 2.469 1.00 0.00 C ATOM 68 C THR A 8 -10.878 -14.102 2.428 1.00 0.00 C ATOM 69 O THR A 8 -10.127 -13.371 1.784 1.00 0.00 O ATOM 70 CB THR A 8 -9.543 -15.925 3.487 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.274 -15.507 2.971 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.503 -17.413 3.800 1.00 0.00 C ATOM 0 H THR A 8 -9.355 -16.004 0.873 1.00 0.00 H new ATOM 0 HA THR A 8 -11.575 -16.101 2.784 1.00 0.00 H new ATOM 0 HB THR A 8 -9.758 -15.382 4.407 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.572 -15.710 3.624 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.710 -17.612 4.521 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.460 -17.723 4.219 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.310 -17.972 2.885 1.00 0.00 H new ATOM 80 N GLY A 9 -11.915 -13.642 3.122 1.00 0.00 N ATOM 81 CA GLY A 9 -12.216 -12.223 3.152 1.00 0.00 C ATOM 82 C GLY A 9 -11.123 -11.411 3.819 1.00 0.00 C ATOM 83 O GLY A 9 -9.964 -11.469 3.412 1.00 0.00 O ATOM 0 H GLY A 9 -12.551 -14.227 3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.360 -11.864 2.133 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.156 -12.065 3.682 1.00 0.00 H new ATOM 87 N GLU A 10 -11.494 -10.652 4.845 1.00 0.00 N ATOM 88 CA GLU A 10 -10.536 -9.823 5.567 1.00 0.00 C ATOM 89 C GLU A 10 -9.773 -8.913 4.608 1.00 0.00 C ATOM 90 O GLU A 10 -8.574 -8.687 4.772 1.00 0.00 O ATOM 91 CB GLU A 10 -9.553 -10.701 6.345 1.00 0.00 C ATOM 92 CG GLU A 10 -10.194 -11.461 7.494 1.00 0.00 C ATOM 93 CD GLU A 10 -10.243 -10.650 8.774 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.230 -9.999 9.104 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.296 -10.666 9.446 1.00 0.00 O ATOM 0 H GLU A 10 -12.450 -10.594 5.195 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.090 -9.200 6.269 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.095 -11.414 5.660 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.751 -10.075 6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.206 -11.751 7.213 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.637 -12.381 7.672 1.00 0.00 H new ATOM 102 N ARG A 11 -10.477 -8.394 3.607 1.00 0.00 N ATOM 103 CA ARG A 11 -9.866 -7.511 2.622 1.00 0.00 C ATOM 104 C ARG A 11 -9.562 -6.145 3.230 1.00 0.00 C ATOM 105 O ARG A 11 -10.315 -5.189 3.045 1.00 0.00 O ATOM 106 CB ARG A 11 -10.788 -7.347 1.412 1.00 0.00 C ATOM 107 CG ARG A 11 -11.069 -8.649 0.679 1.00 0.00 C ATOM 108 CD ARG A 11 -12.352 -8.567 -0.132 1.00 0.00 C ATOM 109 NE ARG A 11 -13.518 -8.314 0.711 1.00 0.00 N ATOM 110 CZ ARG A 11 -14.769 -8.528 0.318 1.00 0.00 C ATOM 111 NH1 ARG A 11 -15.015 -8.996 -0.898 1.00 0.00 N ATOM 112 NH2 ARG A 11 -15.777 -8.274 1.143 1.00 0.00 N ATOM 0 H ARG A 11 -11.470 -8.570 3.457 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.928 -7.963 2.299 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.733 -6.914 1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.338 -6.638 0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.234 -8.883 0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.144 -9.464 1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.262 -7.773 -0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.495 -9.499 -0.679 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.363 -7.953 1.653 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.243 -9.193 -1.535 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.977 -9.159 -1.197 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.592 -7.914 2.079 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.737 -8.438 0.841 1.00 0.00 H new ATOM 126 N HIS A 12 -8.452 -6.062 3.958 1.00 0.00 N ATOM 127 CA HIS A 12 -8.048 -4.813 4.594 1.00 0.00 C ATOM 128 C HIS A 12 -6.733 -4.306 4.009 1.00 0.00 C ATOM 129 O HIS A 12 -6.015 -5.047 3.336 1.00 0.00 O ATOM 130 CB HIS A 12 -7.905 -5.009 6.104 1.00 0.00 C ATOM 131 CG HIS A 12 -6.855 -6.008 6.482 1.00 0.00 C ATOM 132 ND1 HIS A 12 -7.149 -7.297 6.873 1.00 0.00 N ATOM 133 CD2 HIS A 12 -5.506 -5.901 6.526 1.00 0.00 C ATOM 134 CE1 HIS A 12 -6.027 -7.940 7.142 1.00 0.00 C ATOM 135 NE2 HIS A 12 -5.015 -7.115 6.939 1.00 0.00 N ATOM 0 H HIS A 12 -7.818 -6.844 4.122 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.822 -4.069 4.402 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.666 -4.051 6.565 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.863 -5.329 6.513 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.925 -5.024 6.282 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.950 -8.966 7.472 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.029 -7.343 7.068 1.00 0.00 H new ATOM 143 N TYR A 13 -6.426 -3.040 4.267 1.00 0.00 N ATOM 144 CA TYR A 13 -5.200 -2.433 3.763 1.00 0.00 C ATOM 145 C TYR A 13 -4.055 -2.611 4.756 1.00 0.00 C ATOM 146 O TYR A 13 -4.141 -2.173 5.902 1.00 0.00 O ATOM 147 CB TYR A 13 -5.420 -0.946 3.483 1.00 0.00 C ATOM 148 CG TYR A 13 -6.235 -0.678 2.238 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.604 -0.912 2.217 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.636 -0.190 1.083 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.353 -0.670 1.081 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.377 0.057 -0.056 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.735 -0.185 -0.053 1.00 0.00 C ATOM 154 OH TYR A 13 -8.477 0.059 -1.185 1.00 0.00 O ATOM 0 H TYR A 13 -7.009 -2.414 4.822 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.932 -2.935 2.834 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.921 -0.494 4.339 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.451 -0.456 3.385 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.092 -1.290 3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.573 -0.001 1.076 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.416 -0.860 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.896 0.438 -0.945 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.891 0.399 -1.893 1.00 0.00 H new ATOM 164 N GLU A 14 -2.984 -3.257 4.305 1.00 0.00 N ATOM 165 CA GLU A 14 -1.822 -3.493 5.153 1.00 0.00 C ATOM 166 C GLU A 14 -0.699 -2.515 4.823 1.00 0.00 C ATOM 167 O GLU A 14 -0.536 -2.103 3.673 1.00 0.00 O ATOM 168 CB GLU A 14 -1.326 -4.931 4.987 1.00 0.00 C ATOM 169 CG GLU A 14 -2.379 -5.979 5.305 1.00 0.00 C ATOM 170 CD GLU A 14 -3.257 -6.304 4.112 1.00 0.00 C ATOM 171 OE1 GLU A 14 -2.793 -6.126 2.967 1.00 0.00 O ATOM 172 OE2 GLU A 14 -4.409 -6.737 4.325 1.00 0.00 O ATOM 0 H GLU A 14 -2.897 -3.626 3.358 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.123 -3.337 6.189 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.983 -5.072 3.962 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.464 -5.086 5.636 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.888 -6.889 5.649 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.003 -5.624 6.125 1.00 0.00 H new ATOM 179 N CYS A 15 0.074 -2.145 5.838 1.00 0.00 N ATOM 180 CA CYS A 15 1.182 -1.215 5.658 1.00 0.00 C ATOM 181 C CYS A 15 2.399 -1.924 5.071 1.00 0.00 C ATOM 182 O CYS A 15 2.891 -2.901 5.634 1.00 0.00 O ATOM 183 CB CYS A 15 1.551 -0.564 6.993 1.00 0.00 C ATOM 184 SG CYS A 15 2.832 0.725 6.863 1.00 0.00 S ATOM 0 H CYS A 15 -0.047 -2.476 6.795 1.00 0.00 H new ATOM 0 HA CYS A 15 0.864 -0.441 4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.654 -0.127 7.432 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.897 -1.337 7.679 1.00 0.00 H new ATOM 189 N SER A 16 2.878 -1.425 3.937 1.00 0.00 N ATOM 190 CA SER A 16 4.035 -2.012 3.271 1.00 0.00 C ATOM 191 C SER A 16 5.333 -1.457 3.848 1.00 0.00 C ATOM 192 O SER A 16 6.334 -1.334 3.143 1.00 0.00 O ATOM 193 CB SER A 16 3.975 -1.743 1.766 1.00 0.00 C ATOM 194 OG SER A 16 5.064 -2.354 1.096 1.00 0.00 O ATOM 0 H SER A 16 2.483 -0.615 3.459 1.00 0.00 H new ATOM 0 HA SER A 16 4.014 -3.088 3.441 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.036 -2.123 1.362 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.989 -0.668 1.584 1.00 0.00 H new ATOM 0 HG SER A 16 5.903 -2.090 1.528 1.00 0.00 H new ATOM 200 N GLU A 17 5.307 -1.122 5.134 1.00 0.00 N ATOM 201 CA GLU A 17 6.482 -0.579 5.805 1.00 0.00 C ATOM 202 C GLU A 17 6.821 -1.391 7.052 1.00 0.00 C ATOM 203 O GLU A 17 7.962 -1.814 7.240 1.00 0.00 O ATOM 204 CB GLU A 17 6.248 0.885 6.185 1.00 0.00 C ATOM 205 CG GLU A 17 5.935 1.779 4.997 1.00 0.00 C ATOM 206 CD GLU A 17 7.180 2.382 4.376 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.257 1.760 4.486 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.077 3.475 3.780 1.00 0.00 O ATOM 0 H GLU A 17 4.486 -1.217 5.732 1.00 0.00 H new ATOM 0 HA GLU A 17 7.323 -0.638 5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.425 0.940 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.134 1.266 6.692 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.401 1.201 4.243 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.268 2.580 5.316 1.00 0.00 H new ATOM 215 N CYS A 18 5.821 -1.605 7.901 1.00 0.00 N ATOM 216 CA CYS A 18 6.011 -2.365 9.131 1.00 0.00 C ATOM 217 C CYS A 18 5.240 -3.681 9.081 1.00 0.00 C ATOM 218 O CYS A 18 5.796 -4.748 9.335 1.00 0.00 O ATOM 219 CB CYS A 18 5.560 -1.542 10.339 1.00 0.00 C ATOM 220 SG CYS A 18 3.902 -0.810 10.162 1.00 0.00 S ATOM 0 H CYS A 18 4.871 -1.263 7.760 1.00 0.00 H new ATOM 0 HA CYS A 18 7.073 -2.590 9.230 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.572 -2.179 11.224 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.282 -0.743 10.511 1.00 0.00 H new ATOM 225 N GLY A 19 3.954 -3.595 8.753 1.00 0.00 N ATOM 226 CA GLY A 19 3.127 -4.785 8.676 1.00 0.00 C ATOM 227 C GLY A 19 1.819 -4.631 9.427 1.00 0.00 C ATOM 228 O GLY A 19 1.251 -5.612 9.908 1.00 0.00 O ATOM 0 H GLY A 19 3.471 -2.723 8.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.918 -5.011 7.631 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.678 -5.634 9.082 1.00 0.00 H new ATOM 232 N LYS A 20 1.340 -3.396 9.530 1.00 0.00 N ATOM 233 CA LYS A 20 0.090 -3.116 10.228 1.00 0.00 C ATOM 234 C LYS A 20 -1.110 -3.394 9.328 1.00 0.00 C ATOM 235 O LYS A 20 -0.984 -3.435 8.105 1.00 0.00 O ATOM 236 CB LYS A 20 0.061 -1.660 10.699 1.00 0.00 C ATOM 237 CG LYS A 20 -0.730 -1.451 11.979 1.00 0.00 C ATOM 238 CD LYS A 20 0.076 -1.849 13.204 1.00 0.00 C ATOM 239 CE LYS A 20 -0.140 -3.311 13.563 1.00 0.00 C ATOM 240 NZ LYS A 20 0.047 -3.558 15.020 1.00 0.00 N ATOM 0 H LYS A 20 1.798 -2.573 9.139 1.00 0.00 H new ATOM 0 HA LYS A 20 0.032 -3.774 11.095 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.084 -1.316 10.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.368 -1.040 9.911 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.023 -0.404 12.060 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.648 -2.037 11.940 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.135 -1.672 13.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.208 -1.220 14.048 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.146 -3.612 13.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.556 -3.931 12.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.109 -4.566 15.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.015 -3.295 15.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.634 -2.986 15.559 1.00 0.00 H new ATOM 254 N ALA A 21 -2.273 -3.584 9.943 1.00 0.00 N ATOM 255 CA ALA A 21 -3.496 -3.855 9.197 1.00 0.00 C ATOM 256 C ALA A 21 -4.625 -2.931 9.641 1.00 0.00 C ATOM 257 O ALA A 21 -4.987 -2.898 10.818 1.00 0.00 O ATOM 258 CB ALA A 21 -3.904 -5.311 9.365 1.00 0.00 C ATOM 0 H ALA A 21 -2.394 -3.555 10.955 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.300 -3.664 8.142 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.819 -5.500 8.803 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.109 -5.957 8.992 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.077 -5.521 10.421 1.00 0.00 H new ATOM 264 N PHE A 22 -5.178 -2.183 8.693 1.00 0.00 N ATOM 265 CA PHE A 22 -6.266 -1.257 8.987 1.00 0.00 C ATOM 266 C PHE A 22 -7.468 -1.527 8.086 1.00 0.00 C ATOM 267 O PHE A 22 -7.314 -1.923 6.930 1.00 0.00 O ATOM 268 CB PHE A 22 -5.796 0.188 8.811 1.00 0.00 C ATOM 269 CG PHE A 22 -4.409 0.435 9.331 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.301 0.166 8.543 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.213 0.937 10.608 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.024 0.392 9.020 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.938 1.165 11.090 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.842 0.893 10.295 1.00 0.00 C ATOM 0 H PHE A 22 -4.891 -2.199 7.714 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.569 -1.409 10.023 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.830 0.446 7.753 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.491 0.853 9.324 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.437 -0.224 7.545 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.067 1.152 11.234 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.169 0.177 8.397 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.799 1.555 12.087 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.845 1.071 10.669 1.00 0.00 H new ATOM 284 N ILE A 23 -8.663 -1.310 8.624 1.00 0.00 N ATOM 285 CA ILE A 23 -9.891 -1.529 7.870 1.00 0.00 C ATOM 286 C ILE A 23 -10.168 -0.367 6.922 1.00 0.00 C ATOM 287 O ILE A 23 -10.702 -0.559 5.830 1.00 0.00 O ATOM 288 CB ILE A 23 -11.101 -1.713 8.805 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.370 -1.967 7.989 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.273 -0.492 9.696 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.542 -3.411 7.572 1.00 0.00 C ATOM 0 H ILE A 23 -8.807 -0.983 9.579 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.747 -2.441 7.291 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.921 -2.580 9.441 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.236 -1.661 8.575 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.351 -1.340 7.098 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.132 -0.638 10.351 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.376 -0.353 10.300 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.434 0.390 9.077 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.462 -3.517 6.997 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.694 -3.716 6.959 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.594 -4.042 8.459 1.00 0.00 H new ATOM 303 N GLN A 24 -9.801 0.837 7.347 1.00 0.00 N ATOM 304 CA GLN A 24 -10.009 2.030 6.535 1.00 0.00 C ATOM 305 C GLN A 24 -8.712 2.462 5.859 1.00 0.00 C ATOM 306 O GLN A 24 -7.707 2.716 6.524 1.00 0.00 O ATOM 307 CB GLN A 24 -10.552 3.171 7.397 1.00 0.00 C ATOM 308 CG GLN A 24 -12.029 3.032 7.729 1.00 0.00 C ATOM 309 CD GLN A 24 -12.535 4.149 8.621 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.795 5.260 8.158 1.00 0.00 O ATOM 311 NE2 GLN A 24 -12.677 3.860 9.909 1.00 0.00 N ATOM 0 H GLN A 24 -9.358 1.013 8.249 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.738 1.789 5.761 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.982 3.217 8.325 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.392 4.116 6.877 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.606 3.021 6.804 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.198 2.074 8.221 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.450 2.926 10.250 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.013 4.572 10.557 1.00 0.00 H new ATOM 320 N LYS A 25 -8.740 2.543 4.533 1.00 0.00 N ATOM 321 CA LYS A 25 -7.567 2.944 3.765 1.00 0.00 C ATOM 322 C LYS A 25 -6.947 4.212 4.343 1.00 0.00 C ATOM 323 O LYS A 25 -5.766 4.234 4.692 1.00 0.00 O ATOM 324 CB LYS A 25 -7.945 3.170 2.300 1.00 0.00 C ATOM 325 CG LYS A 25 -6.814 2.881 1.328 1.00 0.00 C ATOM 326 CD LYS A 25 -5.830 4.037 1.257 1.00 0.00 C ATOM 327 CE LYS A 25 -4.525 3.618 0.598 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.694 3.371 -0.861 1.00 0.00 N ATOM 0 H LYS A 25 -9.563 2.336 3.967 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.832 2.141 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.797 2.537 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.268 4.203 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.291 1.975 1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.225 2.690 0.337 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.274 4.860 0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.629 4.407 2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.776 4.395 0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.150 2.714 1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.782 3.088 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.390 2.612 -1.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.028 4.240 -1.324 1.00 0.00 H new ATOM 342 N SER A 26 -7.750 5.266 4.443 1.00 0.00 N ATOM 343 CA SER A 26 -7.279 6.539 4.976 1.00 0.00 C ATOM 344 C SER A 26 -6.495 6.329 6.269 1.00 0.00 C ATOM 345 O SER A 26 -5.434 6.921 6.469 1.00 0.00 O ATOM 346 CB SER A 26 -8.459 7.479 5.228 1.00 0.00 C ATOM 347 OG SER A 26 -8.032 8.829 5.288 1.00 0.00 O ATOM 0 H SER A 26 -8.730 5.264 4.162 1.00 0.00 H new ATOM 0 HA SER A 26 -6.616 6.991 4.238 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.197 7.363 4.434 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.951 7.208 6.162 1.00 0.00 H new ATOM 0 HG SER A 26 -8.805 9.410 5.448 1.00 0.00 H new ATOM 353 N THR A 27 -7.027 5.482 7.144 1.00 0.00 N ATOM 354 CA THR A 27 -6.380 5.194 8.418 1.00 0.00 C ATOM 355 C THR A 27 -4.938 4.745 8.214 1.00 0.00 C ATOM 356 O THR A 27 -4.057 5.068 9.012 1.00 0.00 O ATOM 357 CB THR A 27 -7.138 4.105 9.200 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.489 4.520 9.434 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.454 3.815 10.527 1.00 0.00 C ATOM 0 H THR A 27 -7.904 4.983 6.994 1.00 0.00 H new ATOM 0 HA THR A 27 -6.392 6.120 8.994 1.00 0.00 H new ATOM 0 HB THR A 27 -7.137 3.193 8.603 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.866 4.003 10.176 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.008 3.043 11.061 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.436 3.471 10.344 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.427 4.724 11.129 1.00 0.00 H new ATOM 367 N LEU A 28 -4.702 4.000 7.140 1.00 0.00 N ATOM 368 CA LEU A 28 -3.364 3.507 6.829 1.00 0.00 C ATOM 369 C LEU A 28 -2.480 4.630 6.296 1.00 0.00 C ATOM 370 O LEU A 28 -1.383 4.864 6.803 1.00 0.00 O ATOM 371 CB LEU A 28 -3.442 2.374 5.805 1.00 0.00 C ATOM 372 CG LEU A 28 -2.189 2.148 4.958 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.041 1.655 5.824 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.475 1.160 3.836 1.00 0.00 C ATOM 0 H LEU A 28 -5.419 3.724 6.470 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.921 3.127 7.749 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.671 1.449 6.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.278 2.574 5.135 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.898 3.100 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.158 1.500 5.204 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.820 2.397 6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.321 0.714 6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.572 1.011 3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.791 0.208 4.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.267 1.553 3.198 1.00 0.00 H new ATOM 386 N SER A 29 -2.966 5.323 5.271 1.00 0.00 N ATOM 387 CA SER A 29 -2.220 6.421 4.668 1.00 0.00 C ATOM 388 C SER A 29 -1.723 7.391 5.736 1.00 0.00 C ATOM 389 O SER A 29 -0.588 7.864 5.680 1.00 0.00 O ATOM 390 CB SER A 29 -3.093 7.163 3.655 1.00 0.00 C ATOM 391 OG SER A 29 -2.301 7.797 2.666 1.00 0.00 O ATOM 0 H SER A 29 -3.873 5.143 4.841 1.00 0.00 H new ATOM 0 HA SER A 29 -1.356 6.001 4.153 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.780 6.462 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.701 7.907 4.170 1.00 0.00 H new ATOM 0 HG SER A 29 -2.883 8.263 2.030 1.00 0.00 H new ATOM 397 N MET A 30 -2.581 7.682 6.707 1.00 0.00 N ATOM 398 CA MET A 30 -2.230 8.595 7.789 1.00 0.00 C ATOM 399 C MET A 30 -1.192 7.967 8.715 1.00 0.00 C ATOM 400 O MET A 30 -0.509 8.667 9.463 1.00 0.00 O ATOM 401 CB MET A 30 -3.477 8.978 8.588 1.00 0.00 C ATOM 402 CG MET A 30 -4.022 7.846 9.444 1.00 0.00 C ATOM 403 SD MET A 30 -5.030 8.437 10.817 1.00 0.00 S ATOM 404 CE MET A 30 -6.667 8.354 10.096 1.00 0.00 C ATOM 0 H MET A 30 -3.525 7.299 6.767 1.00 0.00 H new ATOM 0 HA MET A 30 -1.801 9.494 7.347 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.241 9.827 9.230 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.254 9.307 7.898 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.618 7.179 8.821 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.191 7.259 9.835 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.226 9.252 10.358 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.584 8.282 9.012 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.189 7.477 10.479 1.00 0.00 H new ATOM 414 N HIS A 31 -1.080 6.644 8.659 1.00 0.00 N ATOM 415 CA HIS A 31 -0.125 5.922 9.493 1.00 0.00 C ATOM 416 C HIS A 31 1.231 5.820 8.801 1.00 0.00 C ATOM 417 O HIS A 31 2.264 6.139 9.390 1.00 0.00 O ATOM 418 CB HIS A 31 -0.652 4.524 9.816 1.00 0.00 C ATOM 419 CG HIS A 31 0.427 3.536 10.135 1.00 0.00 C ATOM 420 ND1 HIS A 31 0.704 3.112 11.417 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.298 2.885 9.329 1.00 0.00 C ATOM 422 CE1 HIS A 31 1.701 2.245 11.387 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.079 2.090 10.131 1.00 0.00 N ATOM 0 H HIS A 31 -1.638 6.050 8.046 1.00 0.00 H new ATOM 0 HA HIS A 31 0.001 6.478 10.422 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.336 4.589 10.663 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.230 4.157 8.967 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.216 3.420 12.258 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.366 2.974 8.255 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.133 1.748 12.243 1.00 0.00 H new ATOM 431 N GLN A 32 1.220 5.373 7.550 1.00 0.00 N ATOM 432 CA GLN A 32 2.449 5.228 6.780 1.00 0.00 C ATOM 433 C GLN A 32 3.370 6.424 6.994 1.00 0.00 C ATOM 434 O GLN A 32 4.584 6.327 6.811 1.00 0.00 O ATOM 435 CB GLN A 32 2.129 5.076 5.292 1.00 0.00 C ATOM 436 CG GLN A 32 1.727 3.664 4.897 1.00 0.00 C ATOM 437 CD GLN A 32 1.736 3.452 3.396 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.911 4.012 2.674 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.672 2.641 2.918 1.00 0.00 N ATOM 0 H GLN A 32 0.374 5.105 7.048 1.00 0.00 H new ATOM 0 HA GLN A 32 2.962 4.331 7.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.322 5.761 5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.001 5.373 4.709 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.408 2.953 5.364 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.730 3.453 5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.336 2.198 3.553 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.727 2.461 1.916 1.00 0.00 H new ATOM 448 N ARG A 33 2.786 7.553 7.382 1.00 0.00 N ATOM 449 CA ARG A 33 3.554 8.769 7.620 1.00 0.00 C ATOM 450 C ARG A 33 4.730 8.496 8.553 1.00 0.00 C ATOM 451 O ARG A 33 5.838 8.984 8.330 1.00 0.00 O ATOM 452 CB ARG A 33 2.657 9.856 8.217 1.00 0.00 C ATOM 453 CG ARG A 33 2.383 9.672 9.700 1.00 0.00 C ATOM 454 CD ARG A 33 1.632 10.860 10.279 1.00 0.00 C ATOM 455 NE ARG A 33 2.427 12.085 10.236 1.00 0.00 N ATOM 456 CZ ARG A 33 2.195 13.139 11.009 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.197 13.119 11.882 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.963 14.217 10.911 1.00 0.00 N ATOM 0 H ARG A 33 1.783 7.651 7.538 1.00 0.00 H new ATOM 0 HA ARG A 33 3.945 9.115 6.663 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.125 10.828 8.060 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.709 9.868 7.680 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.802 8.763 9.854 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.325 9.542 10.232 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.706 11.009 9.723 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.353 10.645 11.311 1.00 0.00 H new ATOM 0 HE ARG A 33 3.203 12.133 9.576 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.605 12.292 11.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.021 13.930 12.475 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.732 14.236 10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.784 15.026 11.505 1.00 0.00 H new ATOM 472 N ILE A 34 4.480 7.714 9.598 1.00 0.00 N ATOM 473 CA ILE A 34 5.518 7.375 10.564 1.00 0.00 C ATOM 474 C ILE A 34 6.755 6.818 9.868 1.00 0.00 C ATOM 475 O ILE A 34 7.847 6.804 10.437 1.00 0.00 O ATOM 476 CB ILE A 34 5.015 6.347 11.594 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.741 5.004 10.914 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.762 6.862 12.287 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.941 3.814 11.826 1.00 0.00 C ATOM 0 H ILE A 34 3.568 7.303 9.797 1.00 0.00 H new ATOM 0 HA ILE A 34 5.780 8.297 11.083 1.00 0.00 H new ATOM 0 HB ILE A 34 5.789 6.200 12.347 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.717 4.997 10.540 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.397 4.903 10.049 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.418 6.125 13.012 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.988 7.797 12.800 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.981 7.034 11.546 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.729 2.896 11.278 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.972 3.796 12.180 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.266 3.891 12.678 1.00 0.00 H new ATOM 491 N HIS A 35 6.577 6.360 8.633 1.00 0.00 N ATOM 492 CA HIS A 35 7.681 5.803 7.858 1.00 0.00 C ATOM 493 C HIS A 35 8.233 6.835 6.880 1.00 0.00 C ATOM 494 O HIS A 35 9.432 6.861 6.601 1.00 0.00 O ATOM 495 CB HIS A 35 7.220 4.558 7.098 1.00 0.00 C ATOM 496 CG HIS A 35 6.696 3.473 7.987 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.483 2.801 8.899 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.455 2.946 8.102 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.749 1.906 9.535 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.514 1.973 9.070 1.00 0.00 N ATOM 0 H HIS A 35 5.680 6.363 8.147 1.00 0.00 H new ATOM 0 HA HIS A 35 8.475 5.524 8.551 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.443 4.842 6.389 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.055 4.168 6.516 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.477 2.969 9.057 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.581 3.236 7.538 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.099 1.234 10.304 1.00 0.00 H new ATOM 508 N ARG A 36 7.351 7.685 6.363 1.00 0.00 N ATOM 509 CA ARG A 36 7.751 8.718 5.415 1.00 0.00 C ATOM 510 C ARG A 36 8.559 9.810 6.110 1.00 0.00 C ATOM 511 O ARG A 36 9.569 10.278 5.585 1.00 0.00 O ATOM 512 CB ARG A 36 6.519 9.328 4.744 1.00 0.00 C ATOM 513 CG ARG A 36 5.893 8.431 3.689 1.00 0.00 C ATOM 514 CD ARG A 36 4.948 7.415 4.312 1.00 0.00 C ATOM 515 NE ARG A 36 4.122 6.748 3.308 1.00 0.00 N ATOM 516 CZ ARG A 36 3.031 7.289 2.778 1.00 0.00 C ATOM 517 NH1 ARG A 36 2.637 8.498 3.153 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.332 6.620 1.870 1.00 0.00 N ATOM 0 H ARG A 36 6.355 7.678 6.585 1.00 0.00 H new ATOM 0 HA ARG A 36 8.379 8.255 4.654 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.774 9.552 5.507 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.798 10.276 4.284 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.349 9.041 2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.678 7.911 3.140 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.526 6.670 4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.305 7.915 5.037 1.00 0.00 H new ATOM 0 HE ARG A 36 4.398 5.817 2.997 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.172 9.015 3.850 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.799 8.911 2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.632 5.690 1.579 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.494 7.036 1.463 1.00 0.00 H new ATOM 532 N GLY A 37 8.106 10.212 7.293 1.00 0.00 N ATOM 533 CA GLY A 37 8.798 11.246 8.040 1.00 0.00 C ATOM 534 C GLY A 37 8.529 12.634 7.493 1.00 0.00 C ATOM 535 O GLY A 37 7.955 12.782 6.415 1.00 0.00 O ATOM 0 H GLY A 37 7.272 9.840 7.748 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.489 11.204 9.084 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.870 11.051 8.017 1.00 0.00 H new ATOM 539 N GLU A 38 8.944 13.653 8.240 1.00 0.00 N ATOM 540 CA GLU A 38 8.742 15.036 7.823 1.00 0.00 C ATOM 541 C GLU A 38 10.026 15.624 7.246 1.00 0.00 C ATOM 542 O GLU A 38 10.710 16.412 7.899 1.00 0.00 O ATOM 543 CB GLU A 38 8.267 15.883 9.005 1.00 0.00 C ATOM 544 CG GLU A 38 6.755 15.918 9.161 1.00 0.00 C ATOM 545 CD GLU A 38 6.098 16.934 8.248 1.00 0.00 C ATOM 546 OE1 GLU A 38 6.168 18.142 8.558 1.00 0.00 O ATOM 547 OE2 GLU A 38 5.514 16.523 7.224 1.00 0.00 O ATOM 0 H GLU A 38 9.421 13.547 9.135 1.00 0.00 H new ATOM 0 HA GLU A 38 7.977 15.046 7.046 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.709 15.493 9.922 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.635 16.902 8.882 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.349 14.929 8.950 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.506 16.151 10.196 1.00 0.00 H new ATOM 554 N LYS A 39 10.349 15.233 6.018 1.00 0.00 N ATOM 555 CA LYS A 39 11.550 15.720 5.350 1.00 0.00 C ATOM 556 C LYS A 39 11.399 15.642 3.834 1.00 0.00 C ATOM 557 O LYS A 39 10.727 14.761 3.298 1.00 0.00 O ATOM 558 CB LYS A 39 12.770 14.910 5.794 1.00 0.00 C ATOM 559 CG LYS A 39 12.755 13.472 5.307 1.00 0.00 C ATOM 560 CD LYS A 39 13.820 12.638 5.999 1.00 0.00 C ATOM 561 CE LYS A 39 13.745 11.178 5.578 1.00 0.00 C ATOM 562 NZ LYS A 39 14.592 10.900 4.385 1.00 0.00 N ATOM 0 H LYS A 39 9.795 14.579 5.465 1.00 0.00 H new ATOM 0 HA LYS A 39 11.693 16.764 5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.673 15.399 5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.823 14.916 6.883 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.773 13.035 5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.918 13.450 4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.807 13.036 5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.697 12.713 7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.064 10.545 6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.710 10.916 5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.190 10.103 3.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.622 11.743 3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.556 10.660 4.692 1.00 0.00 H new ATOM 576 N PRO A 40 12.040 16.583 3.125 1.00 0.00 N ATOM 577 CA PRO A 40 11.994 16.640 1.661 1.00 0.00 C ATOM 578 C PRO A 40 12.759 15.492 1.012 1.00 0.00 C ATOM 579 O PRO A 40 13.944 15.618 0.703 1.00 0.00 O ATOM 580 CB PRO A 40 12.663 17.979 1.337 1.00 0.00 C ATOM 581 CG PRO A 40 13.555 18.247 2.500 1.00 0.00 C ATOM 582 CD PRO A 40 12.860 17.664 3.699 1.00 0.00 C ATOM 0 HA PRO A 40 10.976 16.553 1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.230 17.924 0.408 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.924 18.771 1.213 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.533 17.789 2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.720 19.317 2.627 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.572 17.283 4.431 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.246 18.407 4.209 1.00 0.00 H new ATOM 590 N SER A 41 12.073 14.372 0.807 1.00 0.00 N ATOM 591 CA SER A 41 12.689 13.199 0.197 1.00 0.00 C ATOM 592 C SER A 41 11.845 12.685 -0.965 1.00 0.00 C ATOM 593 O SER A 41 10.618 12.781 -0.947 1.00 0.00 O ATOM 594 CB SER A 41 12.871 12.093 1.238 1.00 0.00 C ATOM 595 OG SER A 41 13.179 10.856 0.619 1.00 0.00 O ATOM 0 H SER A 41 11.091 14.252 1.054 1.00 0.00 H new ATOM 0 HA SER A 41 13.666 13.491 -0.187 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.669 12.367 1.928 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.960 11.991 1.828 1.00 0.00 H new ATOM 0 HG SER A 41 13.292 10.166 1.306 1.00 0.00 H new ATOM 601 N GLY A 42 12.512 12.138 -1.977 1.00 0.00 N ATOM 602 CA GLY A 42 11.809 11.616 -3.134 1.00 0.00 C ATOM 603 C GLY A 42 11.569 12.674 -4.193 1.00 0.00 C ATOM 604 O GLY A 42 11.878 13.851 -4.005 1.00 0.00 O ATOM 0 H GLY A 42 13.527 12.047 -2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.385 10.798 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.853 11.200 -2.817 1.00 0.00 H new ATOM 608 N PRO A 43 11.008 12.256 -5.337 1.00 0.00 N ATOM 609 CA PRO A 43 10.717 13.161 -6.453 1.00 0.00 C ATOM 610 C PRO A 43 9.581 14.126 -6.134 1.00 0.00 C ATOM 611 O PRO A 43 8.495 13.710 -5.729 1.00 0.00 O ATOM 612 CB PRO A 43 10.311 12.211 -7.583 1.00 0.00 C ATOM 613 CG PRO A 43 9.806 10.993 -6.890 1.00 0.00 C ATOM 614 CD PRO A 43 10.615 10.867 -5.629 1.00 0.00 C ATOM 0 HA PRO A 43 11.569 13.796 -6.697 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.542 12.654 -8.216 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.158 11.977 -8.228 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.744 11.085 -6.664 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.923 10.110 -7.518 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.029 10.436 -4.817 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.484 10.225 -5.771 1.00 0.00 H new ATOM 622 N SER A 44 9.837 15.417 -6.321 1.00 0.00 N ATOM 623 CA SER A 44 8.836 16.442 -6.050 1.00 0.00 C ATOM 624 C SER A 44 7.527 16.126 -6.766 1.00 0.00 C ATOM 625 O SER A 44 7.525 15.690 -7.917 1.00 0.00 O ATOM 626 CB SER A 44 9.350 17.815 -6.487 1.00 0.00 C ATOM 627 OG SER A 44 8.371 18.818 -6.276 1.00 0.00 O ATOM 0 H SER A 44 10.729 15.778 -6.659 1.00 0.00 H new ATOM 0 HA SER A 44 8.649 16.456 -4.976 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.254 18.062 -5.930 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.623 17.785 -7.542 1.00 0.00 H new ATOM 0 HG SER A 44 8.725 19.686 -6.562 1.00 0.00 H new ATOM 633 N SER A 45 6.413 16.348 -6.075 1.00 0.00 N ATOM 634 CA SER A 45 5.096 16.083 -6.643 1.00 0.00 C ATOM 635 C SER A 45 4.247 17.351 -6.660 1.00 0.00 C ATOM 636 O SER A 45 3.671 17.712 -7.685 1.00 0.00 O ATOM 637 CB SER A 45 4.384 14.989 -5.844 1.00 0.00 C ATOM 638 OG SER A 45 3.188 14.585 -6.487 1.00 0.00 O ATOM 0 H SER A 45 6.396 16.710 -5.122 1.00 0.00 H new ATOM 0 HA SER A 45 5.231 15.743 -7.670 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.046 14.131 -5.727 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.157 15.355 -4.843 1.00 0.00 H new ATOM 0 HG SER A 45 2.753 13.884 -5.958 1.00 0.00 H new ATOM 644 N GLY A 46 4.174 18.022 -5.514 1.00 0.00 N ATOM 645 CA GLY A 46 3.394 19.242 -5.418 1.00 0.00 C ATOM 646 C GLY A 46 1.901 18.977 -5.420 1.00 0.00 C ATOM 647 O GLY A 46 1.132 19.887 -5.723 1.00 0.00 O ATOM 0 H GLY A 46 4.641 17.743 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.665 19.772 -4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.645 19.897 -6.253 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.608 1.094 9.091 1.00 0.00 ZN