USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 492 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 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0466 USER MOD Single : A 5 SER OG : rot 5:sc= 0.199 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 20:sc= 0.871 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0149 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0857 X(o=-0.086,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 121:sc= 0.749 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 52 SER OG : rot 140:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.569) USER MOD Single : A 55 ASN : amide:sc= -0.033 K(o=-0.033,f=-1) USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 58 THR OG1 : rot -168:sc= -0.395 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -165:sc=-0.00561 (180deg=-0.11) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -0.235 X(o=-0.23,f=-0.16) USER MOD Single : A 68 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=-0.17) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.787 -21.715 -3.290 1.00 0.00 N ATOM 2 CA GLY A 1 -20.525 -22.306 -2.888 1.00 0.00 C ATOM 3 C GLY A 1 -20.690 -23.333 -1.785 1.00 0.00 C ATOM 4 O GLY A 1 -21.105 -23.001 -0.675 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.620 -21.020 -4.046 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.424 -22.460 -3.639 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.224 -21.241 -2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.057 -22.778 -3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.851 -21.519 -2.550 1.00 0.00 H new ATOM 8 N SER A 2 -20.367 -24.586 -2.092 1.00 0.00 N ATOM 9 CA SER A 2 -20.488 -25.666 -1.120 1.00 0.00 C ATOM 10 C SER A 2 -19.160 -25.907 -0.408 1.00 0.00 C ATOM 11 O SER A 2 -18.173 -26.300 -1.030 1.00 0.00 O ATOM 12 CB SER A 2 -20.951 -26.951 -1.809 1.00 0.00 C ATOM 13 OG SER A 2 -21.493 -27.865 -0.872 1.00 0.00 O ATOM 0 H SER A 2 -20.020 -24.878 -3.006 1.00 0.00 H new ATOM 0 HA SER A 2 -21.230 -25.373 -0.378 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.700 -26.713 -2.564 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.111 -27.412 -2.328 1.00 0.00 H new ATOM 0 HG SER A 2 -21.783 -28.677 -1.337 1.00 0.00 H new ATOM 19 N SER A 3 -19.145 -25.669 0.899 1.00 0.00 N ATOM 20 CA SER A 3 -17.939 -25.857 1.696 1.00 0.00 C ATOM 21 C SER A 3 -18.289 -26.246 3.129 1.00 0.00 C ATOM 22 O SER A 3 -19.320 -25.836 3.661 1.00 0.00 O ATOM 23 CB SER A 3 -17.097 -24.579 1.694 1.00 0.00 C ATOM 24 OG SER A 3 -16.833 -24.144 0.372 1.00 0.00 O ATOM 0 H SER A 3 -19.954 -25.346 1.429 1.00 0.00 H new ATOM 0 HA SER A 3 -17.361 -26.666 1.250 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.620 -23.794 2.241 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.157 -24.758 2.216 1.00 0.00 H new ATOM 0 HG SER A 3 -16.295 -23.325 0.398 1.00 0.00 H new ATOM 30 N GLY A 4 -17.422 -27.041 3.749 1.00 0.00 N ATOM 31 CA GLY A 4 -17.657 -27.474 5.114 1.00 0.00 C ATOM 32 C GLY A 4 -16.429 -28.103 5.742 1.00 0.00 C ATOM 33 O GLY A 4 -16.415 -29.299 6.031 1.00 0.00 O ATOM 0 H GLY A 4 -16.561 -27.393 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.971 -26.620 5.714 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.477 -28.192 5.128 1.00 0.00 H new ATOM 37 N SER A 5 -15.394 -27.295 5.953 1.00 0.00 N ATOM 38 CA SER A 5 -14.154 -27.780 6.546 1.00 0.00 C ATOM 39 C SER A 5 -13.443 -26.666 7.307 1.00 0.00 C ATOM 40 O SER A 5 -13.577 -25.488 6.974 1.00 0.00 O ATOM 41 CB SER A 5 -13.231 -28.342 5.462 1.00 0.00 C ATOM 42 OG SER A 5 -13.741 -29.555 4.936 1.00 0.00 O ATOM 0 H SER A 5 -15.390 -26.302 5.722 1.00 0.00 H new ATOM 0 HA SER A 5 -14.403 -28.575 7.249 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.121 -27.612 4.660 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.238 -28.511 5.878 1.00 0.00 H new ATOM 0 HG SER A 5 -14.624 -29.733 5.322 1.00 0.00 H new ATOM 48 N SER A 6 -12.686 -27.047 8.331 1.00 0.00 N ATOM 49 CA SER A 6 -11.957 -26.080 9.144 1.00 0.00 C ATOM 50 C SER A 6 -10.489 -26.023 8.732 1.00 0.00 C ATOM 51 O SER A 6 -10.048 -26.766 7.856 1.00 0.00 O ATOM 52 CB SER A 6 -12.068 -26.441 10.626 1.00 0.00 C ATOM 53 OG SER A 6 -13.313 -26.023 11.160 1.00 0.00 O ATOM 0 H SER A 6 -12.561 -28.018 8.617 1.00 0.00 H new ATOM 0 HA SER A 6 -12.401 -25.098 8.983 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.958 -27.518 10.750 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.255 -25.972 11.180 1.00 0.00 H new ATOM 0 HG SER A 6 -13.361 -26.267 12.108 1.00 0.00 H new ATOM 59 N GLY A 7 -9.735 -25.133 9.372 1.00 0.00 N ATOM 60 CA GLY A 7 -8.325 -24.994 9.059 1.00 0.00 C ATOM 61 C GLY A 7 -7.445 -25.830 9.967 1.00 0.00 C ATOM 62 O GLY A 7 -7.049 -25.384 11.044 1.00 0.00 O ATOM 0 H GLY A 7 -10.076 -24.506 10.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.155 -25.287 8.023 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.038 -23.946 9.145 1.00 0.00 H new ATOM 66 N THR A 8 -7.138 -27.048 9.532 1.00 0.00 N ATOM 67 CA THR A 8 -6.301 -27.950 10.314 1.00 0.00 C ATOM 68 C THR A 8 -4.887 -28.017 9.749 1.00 0.00 C ATOM 69 O THR A 8 -4.612 -28.782 8.826 1.00 0.00 O ATOM 70 CB THR A 8 -6.893 -29.372 10.354 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.245 -29.327 10.824 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.067 -30.276 11.256 1.00 0.00 C ATOM 0 H THR A 8 -7.456 -27.433 8.643 1.00 0.00 H new ATOM 0 HA THR A 8 -6.266 -27.550 11.327 1.00 0.00 H new ATOM 0 HB THR A 8 -6.874 -29.778 9.343 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.614 -30.234 10.845 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.504 -31.275 11.269 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.046 -30.331 10.879 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.059 -29.871 12.268 1.00 0.00 H new ATOM 80 N GLY A 9 -3.992 -27.209 10.310 1.00 0.00 N ATOM 81 CA GLY A 9 -2.616 -27.193 9.849 1.00 0.00 C ATOM 82 C GLY A 9 -2.433 -26.353 8.600 1.00 0.00 C ATOM 83 O GLY A 9 -1.741 -25.334 8.624 1.00 0.00 O ATOM 0 H GLY A 9 -4.195 -26.566 11.075 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.975 -26.805 10.641 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.292 -28.214 9.647 1.00 0.00 H new ATOM 87 N LEU A 10 -3.051 -26.781 7.506 1.00 0.00 N ATOM 88 CA LEU A 10 -2.952 -26.063 6.240 1.00 0.00 C ATOM 89 C LEU A 10 -3.562 -24.669 6.356 1.00 0.00 C ATOM 90 O LEU A 10 -4.783 -24.512 6.330 1.00 0.00 O ATOM 91 CB LEU A 10 -3.652 -26.848 5.129 1.00 0.00 C ATOM 92 CG LEU A 10 -2.861 -28.010 4.528 1.00 0.00 C ATOM 93 CD1 LEU A 10 -3.758 -28.868 3.649 1.00 0.00 C ATOM 94 CD2 LEU A 10 -1.671 -27.492 3.734 1.00 0.00 C ATOM 0 H LEU A 10 -3.627 -27.622 7.469 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.896 -25.958 5.992 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.590 -27.239 5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.907 -26.155 4.327 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.486 -28.629 5.343 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.178 -29.690 3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.577 -29.269 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.163 -28.260 2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.120 -28.333 3.314 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.024 -26.850 2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.016 -26.921 4.392 1.00 0.00 H new ATOM 106 N ARG A 11 -2.705 -23.662 6.482 1.00 0.00 N ATOM 107 CA ARG A 11 -3.159 -22.282 6.600 1.00 0.00 C ATOM 108 C ARG A 11 -3.341 -21.649 5.223 1.00 0.00 C ATOM 109 O ARG A 11 -2.425 -21.617 4.402 1.00 0.00 O ATOM 110 CB ARG A 11 -2.162 -21.463 7.422 1.00 0.00 C ATOM 111 CG ARG A 11 -2.417 -21.518 8.919 1.00 0.00 C ATOM 112 CD ARG A 11 -3.645 -20.709 9.306 1.00 0.00 C ATOM 113 NE ARG A 11 -4.001 -20.891 10.711 1.00 0.00 N ATOM 114 CZ ARG A 11 -4.635 -21.962 11.176 1.00 0.00 C ATOM 115 NH1 ARG A 11 -4.981 -22.941 10.352 1.00 0.00 N ATOM 116 NH2 ARG A 11 -4.923 -22.054 12.468 1.00 0.00 N ATOM 0 H ARG A 11 -1.692 -23.776 6.505 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.123 -22.286 7.109 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.154 -21.825 7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.200 -20.424 7.093 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.551 -22.555 9.228 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.546 -21.136 9.452 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.458 -19.653 9.113 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.486 -21.004 8.678 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.749 -20.156 11.371 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.761 -22.873 9.358 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.468 -23.762 10.712 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.658 -21.302 13.104 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.410 -22.876 12.825 1.00 0.00 H new ATOM 130 N PRO A 12 -4.552 -21.134 4.964 1.00 0.00 N ATOM 131 CA PRO A 12 -4.883 -20.493 3.688 1.00 0.00 C ATOM 132 C PRO A 12 -4.168 -19.158 3.507 1.00 0.00 C ATOM 133 O PRO A 12 -4.541 -18.156 4.116 1.00 0.00 O ATOM 134 CB PRO A 12 -6.396 -20.281 3.779 1.00 0.00 C ATOM 135 CG PRO A 12 -6.682 -20.216 5.239 1.00 0.00 C ATOM 136 CD PRO A 12 -5.691 -21.137 5.897 1.00 0.00 C ATOM 0 HA PRO A 12 -4.574 -21.099 2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.698 -19.363 3.275 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.940 -21.098 3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.576 -19.197 5.612 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.705 -20.528 5.451 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.402 -20.777 6.885 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.100 -22.139 6.029 1.00 0.00 H new ATOM 144 N SER A 13 -3.138 -19.153 2.667 1.00 0.00 N ATOM 145 CA SER A 13 -2.369 -17.941 2.409 1.00 0.00 C ATOM 146 C SER A 13 -2.830 -17.269 1.119 1.00 0.00 C ATOM 147 O SER A 13 -3.209 -17.937 0.158 1.00 0.00 O ATOM 148 CB SER A 13 -0.877 -18.268 2.320 1.00 0.00 C ATOM 149 OG SER A 13 -0.571 -18.936 1.108 1.00 0.00 O ATOM 0 H SER A 13 -2.817 -19.974 2.154 1.00 0.00 H new ATOM 0 HA SER A 13 -2.535 -17.252 3.237 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.296 -17.349 2.389 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.588 -18.892 3.166 1.00 0.00 H new ATOM 0 HG SER A 13 0.389 -19.132 1.076 1.00 0.00 H new ATOM 155 N GLY A 14 -2.796 -15.940 1.107 1.00 0.00 N ATOM 156 CA GLY A 14 -3.213 -15.197 -0.068 1.00 0.00 C ATOM 157 C GLY A 14 -4.309 -14.196 0.237 1.00 0.00 C ATOM 158 O GLY A 14 -5.314 -14.128 -0.470 1.00 0.00 O ATOM 0 H GLY A 14 -2.487 -15.364 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.354 -14.673 -0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.564 -15.894 -0.829 1.00 0.00 H new ATOM 162 N THR A 15 -4.116 -13.415 1.296 1.00 0.00 N ATOM 163 CA THR A 15 -5.097 -12.414 1.696 1.00 0.00 C ATOM 164 C THR A 15 -4.418 -11.177 2.270 1.00 0.00 C ATOM 165 O THR A 15 -3.460 -11.281 3.037 1.00 0.00 O ATOM 166 CB THR A 15 -6.080 -12.977 2.741 1.00 0.00 C ATOM 167 OG1 THR A 15 -5.357 -13.540 3.841 1.00 0.00 O ATOM 168 CG2 THR A 15 -6.979 -14.037 2.122 1.00 0.00 C ATOM 0 H THR A 15 -3.289 -13.457 1.892 1.00 0.00 H new ATOM 0 HA THR A 15 -5.650 -12.138 0.798 1.00 0.00 H new ATOM 0 HB THR A 15 -6.704 -12.158 3.099 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.989 -13.894 4.501 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.664 -14.420 2.878 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.550 -13.597 1.304 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.368 -14.854 1.739 1.00 0.00 H new ATOM 176 N VAL A 16 -4.919 -10.004 1.895 1.00 0.00 N ATOM 177 CA VAL A 16 -4.360 -8.745 2.374 1.00 0.00 C ATOM 178 C VAL A 16 -4.813 -8.451 3.800 1.00 0.00 C ATOM 179 O VAL A 16 -5.924 -8.804 4.194 1.00 0.00 O ATOM 180 CB VAL A 16 -4.765 -7.570 1.465 1.00 0.00 C ATOM 181 CG1 VAL A 16 -4.140 -7.721 0.087 1.00 0.00 C ATOM 182 CG2 VAL A 16 -6.280 -7.471 1.365 1.00 0.00 C ATOM 0 H VAL A 16 -5.711 -9.899 1.261 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.275 -8.852 2.355 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.392 -6.646 1.907 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.437 -6.882 -0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.054 -7.738 0.180 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.480 -8.652 -0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.548 -6.635 0.719 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.678 -8.395 0.947 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.701 -7.311 2.358 1.00 0.00 H new ATOM 192 N SER A 17 -3.945 -7.800 4.568 1.00 0.00 N ATOM 193 CA SER A 17 -4.255 -7.460 5.952 1.00 0.00 C ATOM 194 C SER A 17 -3.695 -6.088 6.312 1.00 0.00 C ATOM 195 O SER A 17 -2.480 -5.891 6.355 1.00 0.00 O ATOM 196 CB SER A 17 -3.687 -8.520 6.898 1.00 0.00 C ATOM 197 OG SER A 17 -2.271 -8.469 6.931 1.00 0.00 O ATOM 0 H SER A 17 -3.022 -7.498 4.256 1.00 0.00 H new ATOM 0 HA SER A 17 -5.339 -7.430 6.060 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.083 -8.366 7.902 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.011 -9.510 6.576 1.00 0.00 H new ATOM 0 HG SER A 17 -1.968 -7.593 6.613 1.00 0.00 H new ATOM 203 N CYS A 18 -4.589 -5.140 6.570 1.00 0.00 N ATOM 204 CA CYS A 18 -4.187 -3.784 6.927 1.00 0.00 C ATOM 205 C CYS A 18 -4.310 -3.558 8.431 1.00 0.00 C ATOM 206 O CYS A 18 -5.377 -3.720 9.023 1.00 0.00 O ATOM 207 CB CYS A 18 -5.042 -2.762 6.175 1.00 0.00 C ATOM 208 SG CYS A 18 -4.730 -1.034 6.658 1.00 0.00 S ATOM 0 H CYS A 18 -5.598 -5.286 6.539 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.143 -3.654 6.642 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.859 -2.868 5.106 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.094 -2.991 6.343 1.00 0.00 H new ATOM 213 N PRO A 19 -3.192 -3.175 9.065 1.00 0.00 N ATOM 214 CA PRO A 19 -3.148 -2.918 10.507 1.00 0.00 C ATOM 215 C PRO A 19 -3.916 -1.659 10.895 1.00 0.00 C ATOM 216 O PRO A 19 -4.350 -1.513 12.038 1.00 0.00 O ATOM 217 CB PRO A 19 -1.654 -2.742 10.791 1.00 0.00 C ATOM 218 CG PRO A 19 -1.073 -2.291 9.495 1.00 0.00 C ATOM 219 CD PRO A 19 -1.884 -2.963 8.422 1.00 0.00 C ATOM 0 HA PRO A 19 -3.612 -3.722 11.078 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.484 -2.007 11.578 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.202 -3.676 11.124 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.124 -1.206 9.401 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.022 -2.568 9.421 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.970 -2.338 7.533 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.433 -3.904 8.108 1.00 0.00 H new ATOM 227 N ILE A 20 -4.080 -0.753 9.937 1.00 0.00 N ATOM 228 CA ILE A 20 -4.798 0.492 10.179 1.00 0.00 C ATOM 229 C ILE A 20 -6.273 0.231 10.463 1.00 0.00 C ATOM 230 O ILE A 20 -6.760 0.489 11.564 1.00 0.00 O ATOM 231 CB ILE A 20 -4.680 1.452 8.981 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.213 1.627 8.582 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.307 2.797 9.315 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.379 2.320 9.637 1.00 0.00 C ATOM 0 H ILE A 20 -3.725 -0.858 8.986 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.339 0.955 11.052 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.218 1.022 8.136 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.782 0.648 8.375 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.162 2.200 7.656 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.215 3.464 8.458 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.361 2.657 9.555 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.795 3.235 10.172 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.351 2.410 9.287 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.786 3.313 9.828 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.399 1.737 10.558 1.00 0.00 H new ATOM 246 N CYS A 21 -6.980 -0.285 9.463 1.00 0.00 N ATOM 247 CA CYS A 21 -8.400 -0.584 9.604 1.00 0.00 C ATOM 248 C CYS A 21 -8.606 -1.950 10.254 1.00 0.00 C ATOM 249 O CYS A 21 -9.643 -2.207 10.864 1.00 0.00 O ATOM 250 CB CYS A 21 -9.088 -0.547 8.239 1.00 0.00 C ATOM 251 SG CYS A 21 -8.247 -1.529 6.955 1.00 0.00 S ATOM 0 H CYS A 21 -6.592 -0.505 8.546 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.844 0.176 10.247 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.109 -0.911 8.349 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.153 0.488 7.905 1.00 0.00 H new ATOM 256 N MET A 22 -7.612 -2.820 10.117 1.00 0.00 N ATOM 257 CA MET A 22 -7.684 -4.159 10.692 1.00 0.00 C ATOM 258 C MET A 22 -8.921 -4.898 10.194 1.00 0.00 C ATOM 259 O MET A 22 -9.620 -5.551 10.969 1.00 0.00 O ATOM 260 CB MET A 22 -7.702 -4.081 12.219 1.00 0.00 C ATOM 261 CG MET A 22 -6.358 -3.709 12.825 1.00 0.00 C ATOM 262 SD MET A 22 -6.336 -3.875 14.620 1.00 0.00 S ATOM 263 CE MET A 22 -4.617 -4.294 14.901 1.00 0.00 C ATOM 0 H MET A 22 -6.747 -2.623 9.613 1.00 0.00 H new ATOM 0 HA MET A 22 -6.800 -4.712 10.375 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.446 -3.347 12.528 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.018 -5.044 12.620 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.582 -4.343 12.396 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.114 -2.681 12.556 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.445 -4.429 15.969 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.377 -5.218 14.375 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.981 -3.490 14.530 1.00 0.00 H new ATOM 273 N ASP A 23 -9.187 -4.790 8.897 1.00 0.00 N ATOM 274 CA ASP A 23 -10.341 -5.450 8.295 1.00 0.00 C ATOM 275 C ASP A 23 -9.921 -6.289 7.092 1.00 0.00 C ATOM 276 O ASP A 23 -8.778 -6.221 6.644 1.00 0.00 O ATOM 277 CB ASP A 23 -11.383 -4.414 7.871 1.00 0.00 C ATOM 278 CG ASP A 23 -12.249 -3.957 9.029 1.00 0.00 C ATOM 279 OD1 ASP A 23 -12.427 -4.743 9.983 1.00 0.00 O ATOM 280 OD2 ASP A 23 -12.750 -2.814 8.981 1.00 0.00 O ATOM 0 H ASP A 23 -8.620 -4.252 8.242 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.780 -6.112 9.041 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.878 -3.552 7.436 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.017 -4.838 7.092 1.00 0.00 H new ATOM 285 N GLY A 24 -10.855 -7.082 6.575 1.00 0.00 N ATOM 286 CA GLY A 24 -10.562 -7.924 5.430 1.00 0.00 C ATOM 287 C GLY A 24 -10.473 -7.135 4.139 1.00 0.00 C ATOM 288 O GLY A 24 -10.425 -5.905 4.156 1.00 0.00 O ATOM 0 H GLY A 24 -11.809 -7.156 6.929 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.620 -8.447 5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.336 -8.685 5.335 1.00 0.00 H new ATOM 292 N TYR A 25 -10.448 -7.844 3.016 1.00 0.00 N ATOM 293 CA TYR A 25 -10.360 -7.203 1.709 1.00 0.00 C ATOM 294 C TYR A 25 -11.739 -6.775 1.217 1.00 0.00 C ATOM 295 O TYR A 25 -11.935 -5.635 0.798 1.00 0.00 O ATOM 296 CB TYR A 25 -9.716 -8.151 0.695 1.00 0.00 C ATOM 297 CG TYR A 25 -9.854 -7.689 -0.738 1.00 0.00 C ATOM 298 CD1 TYR A 25 -10.960 -8.044 -1.500 1.00 0.00 C ATOM 299 CD2 TYR A 25 -8.878 -6.896 -1.330 1.00 0.00 C ATOM 300 CE1 TYR A 25 -11.090 -7.625 -2.809 1.00 0.00 C ATOM 301 CE2 TYR A 25 -9.000 -6.471 -2.639 1.00 0.00 C ATOM 302 CZ TYR A 25 -10.107 -6.838 -3.374 1.00 0.00 C ATOM 303 OH TYR A 25 -10.233 -6.418 -4.678 1.00 0.00 O ATOM 0 H TYR A 25 -10.487 -8.863 2.984 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.739 -6.313 1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.658 -8.259 0.933 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.168 -9.138 0.795 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.732 -8.659 -1.061 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.009 -6.607 -0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.956 -7.911 -3.388 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.233 -5.855 -3.084 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.457 -5.872 -4.922 1.00 0.00 H new ATOM 313 N SER A 26 -12.693 -7.699 1.273 1.00 0.00 N ATOM 314 CA SER A 26 -14.054 -7.420 0.831 1.00 0.00 C ATOM 315 C SER A 26 -14.562 -6.111 1.428 1.00 0.00 C ATOM 316 O SER A 26 -15.149 -5.285 0.730 1.00 0.00 O ATOM 317 CB SER A 26 -14.986 -8.568 1.224 1.00 0.00 C ATOM 318 OG SER A 26 -14.603 -9.776 0.590 1.00 0.00 O ATOM 0 H SER A 26 -12.548 -8.647 1.620 1.00 0.00 H new ATOM 0 HA SER A 26 -14.044 -7.324 -0.255 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.969 -8.700 2.306 1.00 0.00 H new ATOM 0 HB3 SER A 26 -16.011 -8.319 0.949 1.00 0.00 H new ATOM 0 HG SER A 26 -15.213 -10.494 0.859 1.00 0.00 H new ATOM 324 N GLU A 27 -14.330 -5.930 2.724 1.00 0.00 N ATOM 325 CA GLU A 27 -14.765 -4.722 3.416 1.00 0.00 C ATOM 326 C GLU A 27 -14.136 -3.480 2.789 1.00 0.00 C ATOM 327 O GLU A 27 -14.839 -2.561 2.368 1.00 0.00 O ATOM 328 CB GLU A 27 -14.400 -4.797 4.900 1.00 0.00 C ATOM 329 CG GLU A 27 -15.456 -5.482 5.752 1.00 0.00 C ATOM 330 CD GLU A 27 -15.463 -6.988 5.574 1.00 0.00 C ATOM 331 OE1 GLU A 27 -15.949 -7.459 4.525 1.00 0.00 O ATOM 332 OE2 GLU A 27 -14.982 -7.694 6.484 1.00 0.00 O ATOM 0 H GLU A 27 -13.844 -6.604 3.316 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.848 -4.649 3.319 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.456 -5.331 5.007 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.239 -3.787 5.278 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.281 -5.245 6.801 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -16.438 -5.085 5.495 1.00 0.00 H new ATOM 339 N ILE A 28 -12.809 -3.462 2.731 1.00 0.00 N ATOM 340 CA ILE A 28 -12.085 -2.335 2.156 1.00 0.00 C ATOM 341 C ILE A 28 -12.655 -1.953 0.794 1.00 0.00 C ATOM 342 O ILE A 28 -12.961 -0.788 0.541 1.00 0.00 O ATOM 343 CB ILE A 28 -10.585 -2.647 2.003 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.954 -2.907 3.372 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.875 -1.504 1.294 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.653 -3.676 3.302 1.00 0.00 C ATOM 0 H ILE A 28 -12.213 -4.215 3.075 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.205 -1.499 2.845 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.476 -3.547 1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.776 -1.953 3.868 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.661 -3.461 3.990 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.816 -1.740 1.194 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.311 -1.363 0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.989 -0.589 1.875 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.263 -3.824 4.309 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.828 -4.645 2.835 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.929 -3.114 2.712 1.00 0.00 H new ATOM 358 N VAL A 29 -12.798 -2.944 -0.080 1.00 0.00 N ATOM 359 CA VAL A 29 -13.334 -2.714 -1.417 1.00 0.00 C ATOM 360 C VAL A 29 -14.821 -2.381 -1.362 1.00 0.00 C ATOM 361 O VAL A 29 -15.353 -1.727 -2.258 1.00 0.00 O ATOM 362 CB VAL A 29 -13.127 -3.941 -2.324 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.651 -4.294 -2.416 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.936 -5.124 -1.812 1.00 0.00 C ATOM 0 H VAL A 29 -12.550 -3.914 0.114 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.790 -1.867 -1.835 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.480 -3.695 -3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.524 -5.163 -3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.100 -3.450 -2.832 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -11.269 -4.522 -1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.778 -5.983 -2.465 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.616 -5.373 -0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.995 -4.865 -1.804 1.00 0.00 H new ATOM 374 N GLN A 30 -15.485 -2.835 -0.304 1.00 0.00 N ATOM 375 CA GLN A 30 -16.911 -2.584 -0.133 1.00 0.00 C ATOM 376 C GLN A 30 -17.177 -1.105 0.125 1.00 0.00 C ATOM 377 O GLN A 30 -17.861 -0.442 -0.654 1.00 0.00 O ATOM 378 CB GLN A 30 -17.463 -3.423 1.022 1.00 0.00 C ATOM 379 CG GLN A 30 -18.965 -3.288 1.208 1.00 0.00 C ATOM 380 CD GLN A 30 -19.470 -4.026 2.432 1.00 0.00 C ATOM 381 OE1 GLN A 30 -20.177 -3.458 3.266 1.00 0.00 O ATOM 382 NE2 GLN A 30 -19.109 -5.298 2.548 1.00 0.00 N ATOM 0 H GLN A 30 -15.059 -3.378 0.447 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.417 -2.869 -1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -17.220 -4.471 0.847 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -16.963 -3.129 1.945 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -19.223 -2.232 1.293 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -19.473 -3.671 0.323 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.522 -5.729 1.833 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.418 -5.845 3.352 1.00 0.00 H new ATOM 391 N ASN A 31 -16.633 -0.594 1.225 1.00 0.00 N ATOM 392 CA ASN A 31 -16.813 0.808 1.586 1.00 0.00 C ATOM 393 C ASN A 31 -16.521 1.718 0.397 1.00 0.00 C ATOM 394 O ASN A 31 -17.242 2.683 0.148 1.00 0.00 O ATOM 395 CB ASN A 31 -15.902 1.174 2.759 1.00 0.00 C ATOM 396 CG ASN A 31 -16.515 0.819 4.100 1.00 0.00 C ATOM 397 OD1 ASN A 31 -16.895 -0.443 4.261 1.00 0.00 O flip ATOM 398 ND2 ASN A 31 -16.644 1.670 4.981 1.00 0.00 N flip ATOM 0 H ASN A 31 -16.064 -1.129 1.881 1.00 0.00 H new ATOM 0 HA ASN A 31 -17.852 0.951 1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -14.949 0.657 2.650 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -15.690 2.243 2.731 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -16.338 2.628 4.813 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -17.057 1.416 5.878 1.00 0.00 H new ATOM 405 N GLY A 32 -15.457 1.402 -0.336 1.00 0.00 N ATOM 406 CA GLY A 32 -15.088 2.200 -1.490 1.00 0.00 C ATOM 407 C GLY A 32 -13.642 2.653 -1.444 1.00 0.00 C ATOM 408 O GLY A 32 -13.339 3.813 -1.723 1.00 0.00 O ATOM 0 H GLY A 32 -14.845 0.608 -0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.255 1.620 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.737 3.074 -1.546 1.00 0.00 H new ATOM 412 N ARG A 33 -12.748 1.736 -1.090 1.00 0.00 N ATOM 413 CA ARG A 33 -11.326 2.047 -1.006 1.00 0.00 C ATOM 414 C ARG A 33 -10.514 1.137 -1.923 1.00 0.00 C ATOM 415 O ARG A 33 -11.043 0.183 -2.495 1.00 0.00 O ATOM 416 CB ARG A 33 -10.836 1.905 0.436 1.00 0.00 C ATOM 417 CG ARG A 33 -11.280 3.039 1.346 1.00 0.00 C ATOM 418 CD ARG A 33 -10.560 4.336 1.012 1.00 0.00 C ATOM 419 NE ARG A 33 -11.366 5.509 1.336 1.00 0.00 N ATOM 420 CZ ARG A 33 -11.221 6.688 0.740 1.00 0.00 C ATOM 421 NH1 ARG A 33 -10.306 6.848 -0.205 1.00 0.00 N ATOM 422 NH2 ARG A 33 -11.994 7.708 1.090 1.00 0.00 N ATOM 0 H ARG A 33 -12.983 0.771 -0.857 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.186 3.078 -1.331 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.199 0.961 0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.747 1.855 0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.356 3.184 1.250 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.086 2.771 2.385 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.619 4.380 1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.311 4.349 -0.049 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.079 5.419 2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.711 6.065 -0.477 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.197 7.754 -0.661 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.700 7.587 1.817 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.883 8.613 0.633 1.00 0.00 H new ATOM 436 N LEU A 34 -9.228 1.439 -2.059 1.00 0.00 N ATOM 437 CA LEU A 34 -8.342 0.648 -2.907 1.00 0.00 C ATOM 438 C LEU A 34 -7.195 0.057 -2.094 1.00 0.00 C ATOM 439 O LEU A 34 -6.790 0.618 -1.075 1.00 0.00 O ATOM 440 CB LEU A 34 -7.788 1.510 -4.042 1.00 0.00 C ATOM 441 CG LEU A 34 -8.629 1.561 -5.318 1.00 0.00 C ATOM 442 CD1 LEU A 34 -8.397 2.870 -6.058 1.00 0.00 C ATOM 443 CD2 LEU A 34 -8.308 0.375 -6.216 1.00 0.00 C ATOM 0 H LEU A 34 -8.775 2.225 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.921 -0.172 -3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.664 2.528 -3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.795 1.142 -4.300 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.681 1.506 -5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.004 2.889 -6.963 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.677 3.705 -5.416 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.344 2.955 -6.325 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.916 0.428 -7.119 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.252 0.399 -6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.526 -0.552 -5.686 1.00 0.00 H new ATOM 455 N ILE A 35 -6.674 -1.076 -2.553 1.00 0.00 N ATOM 456 CA ILE A 35 -5.570 -1.740 -1.870 1.00 0.00 C ATOM 457 C ILE A 35 -4.225 -1.276 -2.418 1.00 0.00 C ATOM 458 O ILE A 35 -3.954 -1.398 -3.613 1.00 0.00 O ATOM 459 CB ILE A 35 -5.666 -3.271 -2.004 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.029 -3.764 -1.516 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.544 -3.942 -1.225 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.223 -3.625 -0.022 1.00 0.00 C ATOM 0 H ILE A 35 -6.998 -1.553 -3.394 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.642 -1.470 -0.816 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.561 -3.536 -3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.813 -3.207 -2.029 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.148 -4.811 -1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.625 -5.024 -1.329 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.582 -3.611 -1.615 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.621 -3.672 -0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.211 -3.994 0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.461 -4.205 0.499 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.136 -2.576 0.260 1.00 0.00 H new ATOM 474 N VAL A 36 -3.385 -0.743 -1.537 1.00 0.00 N ATOM 475 CA VAL A 36 -2.066 -0.263 -1.931 1.00 0.00 C ATOM 476 C VAL A 36 -0.965 -1.002 -1.179 1.00 0.00 C ATOM 477 O VAL A 36 -1.229 -1.708 -0.206 1.00 0.00 O ATOM 478 CB VAL A 36 -1.920 1.249 -1.678 1.00 0.00 C ATOM 479 CG1 VAL A 36 -2.817 2.038 -2.620 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.238 1.579 -0.227 1.00 0.00 C ATOM 0 H VAL A 36 -3.595 -0.633 -0.545 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.965 -0.456 -2.999 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.886 1.534 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.700 3.104 -2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.538 1.824 -3.652 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.856 1.752 -2.458 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.130 2.652 -0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.262 1.280 -0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.551 1.043 0.427 1.00 0.00 H new ATOM 490 N SER A 37 0.272 -0.834 -1.637 1.00 0.00 N ATOM 491 CA SER A 37 1.415 -1.487 -1.009 1.00 0.00 C ATOM 492 C SER A 37 2.600 -0.532 -0.910 1.00 0.00 C ATOM 493 O SER A 37 2.787 0.336 -1.764 1.00 0.00 O ATOM 494 CB SER A 37 1.814 -2.734 -1.801 1.00 0.00 C ATOM 495 OG SER A 37 2.142 -2.404 -3.140 1.00 0.00 O ATOM 0 H SER A 37 0.508 -0.251 -2.440 1.00 0.00 H new ATOM 0 HA SER A 37 1.125 -1.783 -0.001 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.667 -3.215 -1.322 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.995 -3.453 -1.790 1.00 0.00 H new ATOM 0 HG SER A 37 2.395 -3.217 -3.625 1.00 0.00 H new ATOM 501 N THR A 38 3.400 -0.698 0.139 1.00 0.00 N ATOM 502 CA THR A 38 4.566 0.149 0.352 1.00 0.00 C ATOM 503 C THR A 38 5.852 -0.585 -0.009 1.00 0.00 C ATOM 504 O THR A 38 5.835 -1.782 -0.294 1.00 0.00 O ATOM 505 CB THR A 38 4.655 0.627 1.814 1.00 0.00 C ATOM 506 OG1 THR A 38 4.474 -0.481 2.703 1.00 0.00 O ATOM 507 CG2 THR A 38 3.605 1.690 2.100 1.00 0.00 C ATOM 0 H THR A 38 3.261 -1.412 0.854 1.00 0.00 H new ATOM 0 HA THR A 38 4.450 1.015 -0.299 1.00 0.00 H new ATOM 0 HB THR A 38 5.642 1.062 1.972 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.263 -0.572 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.687 2.012 3.138 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.763 2.544 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.612 1.276 1.926 1.00 0.00 H new ATOM 515 N GLU A 39 6.967 0.139 0.005 1.00 0.00 N ATOM 516 CA GLU A 39 8.262 -0.445 -0.321 1.00 0.00 C ATOM 517 C GLU A 39 8.767 -1.322 0.821 1.00 0.00 C ATOM 518 O GLU A 39 9.085 -2.495 0.625 1.00 0.00 O ATOM 519 CB GLU A 39 9.282 0.655 -0.623 1.00 0.00 C ATOM 520 CG GLU A 39 8.870 1.569 -1.765 1.00 0.00 C ATOM 521 CD GLU A 39 8.776 0.840 -3.091 1.00 0.00 C ATOM 522 OE1 GLU A 39 7.813 0.067 -3.276 1.00 0.00 O ATOM 523 OE2 GLU A 39 9.665 1.044 -3.944 1.00 0.00 O ATOM 0 H GLU A 39 6.999 1.131 0.239 1.00 0.00 H new ATOM 0 HA GLU A 39 8.137 -1.068 -1.207 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.434 1.255 0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.240 0.194 -0.865 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.905 2.021 -1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.590 2.383 -1.852 1.00 0.00 H new ATOM 530 N CYS A 40 8.838 -0.744 2.016 1.00 0.00 N ATOM 531 CA CYS A 40 9.305 -1.470 3.191 1.00 0.00 C ATOM 532 C CYS A 40 8.867 -2.931 3.136 1.00 0.00 C ATOM 533 O CYS A 40 9.637 -3.834 3.461 1.00 0.00 O ATOM 534 CB CYS A 40 8.773 -0.814 4.466 1.00 0.00 C ATOM 535 SG CYS A 40 7.000 -1.104 4.768 1.00 0.00 S ATOM 0 H CYS A 40 8.578 0.226 2.196 1.00 0.00 H new ATOM 0 HA CYS A 40 10.394 -1.435 3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.341 -1.187 5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.950 0.260 4.410 1.00 0.00 H new ATOM 540 N GLY A 41 7.623 -3.156 2.724 1.00 0.00 N ATOM 541 CA GLY A 41 7.104 -4.508 2.634 1.00 0.00 C ATOM 542 C GLY A 41 5.851 -4.704 3.465 1.00 0.00 C ATOM 543 O GLY A 41 5.672 -5.746 4.096 1.00 0.00 O ATOM 0 H GLY A 41 6.965 -2.426 2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.886 -4.742 1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.869 -5.210 2.964 1.00 0.00 H new ATOM 547 N HIS A 42 4.981 -3.699 3.467 1.00 0.00 N ATOM 548 CA HIS A 42 3.738 -3.765 4.228 1.00 0.00 C ATOM 549 C HIS A 42 2.539 -3.449 3.339 1.00 0.00 C ATOM 550 O HIS A 42 2.672 -2.777 2.316 1.00 0.00 O ATOM 551 CB HIS A 42 3.784 -2.792 5.406 1.00 0.00 C ATOM 552 CG HIS A 42 4.472 -3.348 6.615 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.496 -2.692 7.266 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.277 -4.503 7.292 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.902 -3.421 8.290 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.178 -4.526 8.328 1.00 0.00 N ATOM 0 H HIS A 42 5.114 -2.830 2.950 1.00 0.00 H new ATOM 0 HA HIS A 42 3.628 -4.780 4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.295 -1.881 5.094 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.766 -2.511 5.675 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.548 -5.265 7.061 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.691 -3.159 8.979 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.273 -5.274 9.015 1.00 0.00 H new ATOM 564 N VAL A 43 1.368 -3.938 3.735 1.00 0.00 N ATOM 565 CA VAL A 43 0.146 -3.708 2.975 1.00 0.00 C ATOM 566 C VAL A 43 -0.768 -2.719 3.690 1.00 0.00 C ATOM 567 O VAL A 43 -0.933 -2.779 4.908 1.00 0.00 O ATOM 568 CB VAL A 43 -0.623 -5.021 2.737 1.00 0.00 C ATOM 569 CG1 VAL A 43 -1.899 -4.758 1.952 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.257 -6.030 2.016 1.00 0.00 C ATOM 0 H VAL A 43 1.240 -4.497 4.579 1.00 0.00 H new ATOM 0 HA VAL A 43 0.445 -3.292 2.013 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.900 -5.440 3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.429 -5.697 1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.535 -4.072 2.511 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.648 -4.316 0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.302 -6.952 1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.566 -5.621 1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.139 -6.241 2.621 1.00 0.00 H new ATOM 580 N PHE A 44 -1.360 -1.809 2.924 1.00 0.00 N ATOM 581 CA PHE A 44 -2.258 -0.805 3.484 1.00 0.00 C ATOM 582 C PHE A 44 -3.348 -0.432 2.484 1.00 0.00 C ATOM 583 O PHE A 44 -3.352 -0.905 1.347 1.00 0.00 O ATOM 584 CB PHE A 44 -1.472 0.443 3.889 1.00 0.00 C ATOM 585 CG PHE A 44 -0.389 0.171 4.893 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.678 0.117 6.247 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.919 -0.033 4.483 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.317 -0.133 7.173 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.918 -0.284 5.404 1.00 0.00 C ATOM 590 CZ PHE A 44 1.616 -0.335 6.751 1.00 0.00 C ATOM 0 H PHE A 44 -1.234 -1.746 1.914 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.732 -1.230 4.369 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.027 0.887 2.998 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.162 1.179 4.302 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.693 0.272 6.583 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.160 0.005 3.431 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.079 -0.170 8.226 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.934 -0.440 5.071 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.395 -0.533 7.473 1.00 0.00 H new ATOM 600 N CYS A 45 -4.273 0.419 2.916 1.00 0.00 N ATOM 601 CA CYS A 45 -5.369 0.856 2.060 1.00 0.00 C ATOM 602 C CYS A 45 -5.083 2.234 1.471 1.00 0.00 C ATOM 603 O CYS A 45 -4.113 2.893 1.847 1.00 0.00 O ATOM 604 CB CYS A 45 -6.678 0.890 2.852 1.00 0.00 C ATOM 605 SG CYS A 45 -7.073 -0.671 3.704 1.00 0.00 S ATOM 0 H CYS A 45 -4.285 0.820 3.854 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.465 0.143 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.623 1.690 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.494 1.138 2.173 1.00 0.00 H new ATOM 610 N SER A 46 -5.934 2.664 0.544 1.00 0.00 N ATOM 611 CA SER A 46 -5.771 3.962 -0.100 1.00 0.00 C ATOM 612 C SER A 46 -5.931 5.094 0.910 1.00 0.00 C ATOM 613 O SER A 46 -5.072 5.969 1.017 1.00 0.00 O ATOM 614 CB SER A 46 -6.789 4.125 -1.231 1.00 0.00 C ATOM 615 OG SER A 46 -6.861 5.473 -1.662 1.00 0.00 O ATOM 0 H SER A 46 -6.743 2.132 0.223 1.00 0.00 H new ATOM 0 HA SER A 46 -4.765 4.009 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.511 3.486 -2.069 1.00 0.00 H new ATOM 0 HB3 SER A 46 -7.771 3.796 -0.891 1.00 0.00 H new ATOM 0 HG SER A 46 -7.517 5.550 -2.386 1.00 0.00 H new ATOM 621 N GLN A 47 -7.036 5.069 1.647 1.00 0.00 N ATOM 622 CA GLN A 47 -7.309 6.094 2.648 1.00 0.00 C ATOM 623 C GLN A 47 -6.391 5.934 3.855 1.00 0.00 C ATOM 624 O GLN A 47 -5.736 6.886 4.281 1.00 0.00 O ATOM 625 CB GLN A 47 -8.771 6.026 3.092 1.00 0.00 C ATOM 626 CG GLN A 47 -9.113 6.996 4.212 1.00 0.00 C ATOM 627 CD GLN A 47 -10.224 6.485 5.108 1.00 0.00 C ATOM 628 OE1 GLN A 47 -11.300 6.120 4.635 1.00 0.00 O ATOM 629 NE2 GLN A 47 -9.968 6.458 6.411 1.00 0.00 N ATOM 0 H GLN A 47 -7.757 4.351 1.570 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.119 7.067 2.196 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.412 6.233 2.235 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.995 5.011 3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.222 7.180 4.813 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.410 7.952 3.781 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.062 6.770 6.759 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.678 6.125 7.063 1.00 0.00 H new ATOM 638 N CYS A 48 -6.347 4.724 4.404 1.00 0.00 N ATOM 639 CA CYS A 48 -5.510 4.439 5.562 1.00 0.00 C ATOM 640 C CYS A 48 -4.108 5.012 5.375 1.00 0.00 C ATOM 641 O CYS A 48 -3.712 5.952 6.065 1.00 0.00 O ATOM 642 CB CYS A 48 -5.429 2.930 5.800 1.00 0.00 C ATOM 643 SG CYS A 48 -7.039 2.139 6.120 1.00 0.00 S ATOM 0 H CYS A 48 -6.882 3.925 4.064 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.964 4.913 6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.972 2.460 4.929 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.769 2.742 6.647 1.00 0.00 H new ATOM 648 N LEU A 49 -3.362 4.439 4.437 1.00 0.00 N ATOM 649 CA LEU A 49 -2.004 4.892 4.158 1.00 0.00 C ATOM 650 C LEU A 49 -1.980 6.387 3.854 1.00 0.00 C ATOM 651 O LEU A 49 -1.165 7.129 4.403 1.00 0.00 O ATOM 652 CB LEU A 49 -1.417 4.112 2.980 1.00 0.00 C ATOM 653 CG LEU A 49 0.109 4.027 2.925 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.642 3.226 4.103 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.562 3.411 1.610 1.00 0.00 C ATOM 0 H LEU A 49 -3.674 3.660 3.857 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.398 4.710 5.045 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.817 3.098 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.769 4.570 2.056 1.00 0.00 H new ATOM 0 HG LEU A 49 0.512 5.038 2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.729 3.176 4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.348 3.710 5.035 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.231 2.217 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.651 3.359 1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.148 2.407 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.212 4.026 0.781 1.00 0.00 H new ATOM 667 N ARG A 50 -2.880 6.822 2.978 1.00 0.00 N ATOM 668 CA ARG A 50 -2.963 8.228 2.602 1.00 0.00 C ATOM 669 C ARG A 50 -2.988 9.121 3.840 1.00 0.00 C ATOM 670 O ARG A 50 -2.354 10.176 3.870 1.00 0.00 O ATOM 671 CB ARG A 50 -4.211 8.479 1.754 1.00 0.00 C ATOM 672 CG ARG A 50 -4.498 9.952 1.513 1.00 0.00 C ATOM 673 CD ARG A 50 -5.405 10.153 0.309 1.00 0.00 C ATOM 674 NE ARG A 50 -4.668 10.088 -0.949 1.00 0.00 N ATOM 675 CZ ARG A 50 -5.251 9.999 -2.139 1.00 0.00 C ATOM 676 NH1 ARG A 50 -6.573 9.966 -2.232 1.00 0.00 N ATOM 677 NH2 ARG A 50 -4.512 9.944 -3.240 1.00 0.00 N ATOM 0 H ARG A 50 -3.562 6.221 2.515 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.078 8.474 2.015 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.093 7.979 0.793 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -5.071 8.026 2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.966 10.382 2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.561 10.486 1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.185 9.392 0.312 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.903 11.119 0.388 1.00 0.00 H new ATOM 0 HE ARG A 50 -3.649 10.112 -0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.145 10.009 -1.388 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.018 9.898 -3.147 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.495 9.970 -3.173 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.962 9.876 -4.153 1.00 0.00 H new ATOM 691 N ASP A 51 -3.725 8.691 4.858 1.00 0.00 N ATOM 692 CA ASP A 51 -3.833 9.450 6.098 1.00 0.00 C ATOM 693 C ASP A 51 -2.562 9.314 6.931 1.00 0.00 C ATOM 694 O ASP A 51 -2.150 10.254 7.611 1.00 0.00 O ATOM 695 CB ASP A 51 -5.041 8.977 6.907 1.00 0.00 C ATOM 696 CG ASP A 51 -5.615 10.072 7.785 1.00 0.00 C ATOM 697 OD1 ASP A 51 -5.458 11.259 7.431 1.00 0.00 O ATOM 698 OD2 ASP A 51 -6.221 9.742 8.826 1.00 0.00 O ATOM 0 H ASP A 51 -4.257 7.821 4.849 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.967 10.501 5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.813 8.619 6.226 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.749 8.132 7.530 1.00 0.00 H new ATOM 703 N SER A 52 -1.947 8.137 6.874 1.00 0.00 N ATOM 704 CA SER A 52 -0.726 7.876 7.627 1.00 0.00 C ATOM 705 C SER A 52 0.418 8.755 7.129 1.00 0.00 C ATOM 706 O SER A 52 1.184 9.305 7.921 1.00 0.00 O ATOM 707 CB SER A 52 -0.337 6.401 7.514 1.00 0.00 C ATOM 708 OG SER A 52 -1.131 5.598 8.371 1.00 0.00 O ATOM 0 H SER A 52 -2.274 7.349 6.314 1.00 0.00 H new ATOM 0 HA SER A 52 -0.916 8.115 8.673 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.457 6.068 6.483 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.716 6.279 7.768 1.00 0.00 H new ATOM 0 HG SER A 52 -1.368 4.765 7.912 1.00 0.00 H new ATOM 714 N LEU A 53 0.527 8.881 5.811 1.00 0.00 N ATOM 715 CA LEU A 53 1.577 9.693 5.205 1.00 0.00 C ATOM 716 C LEU A 53 1.647 11.069 5.858 1.00 0.00 C ATOM 717 O LEU A 53 2.711 11.507 6.298 1.00 0.00 O ATOM 718 CB LEU A 53 1.331 9.841 3.702 1.00 0.00 C ATOM 719 CG LEU A 53 1.984 8.786 2.808 1.00 0.00 C ATOM 720 CD1 LEU A 53 1.415 7.407 3.108 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.790 9.137 1.340 1.00 0.00 C ATOM 0 H LEU A 53 -0.098 8.432 5.142 1.00 0.00 H new ATOM 0 HA LEU A 53 2.530 9.188 5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.255 9.822 3.527 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.687 10.823 3.391 1.00 0.00 H new ATOM 0 HG LEU A 53 3.053 8.770 3.019 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.891 6.669 2.463 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.605 7.154 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.340 7.409 2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.261 8.375 0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.725 9.182 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.245 10.106 1.134 1.00 0.00 H new ATOM 733 N LYS A 54 0.506 11.748 5.921 1.00 0.00 N ATOM 734 CA LYS A 54 0.436 13.073 6.524 1.00 0.00 C ATOM 735 C LYS A 54 0.527 12.985 8.044 1.00 0.00 C ATOM 736 O LYS A 54 1.270 13.736 8.675 1.00 0.00 O ATOM 737 CB LYS A 54 -0.864 13.772 6.119 1.00 0.00 C ATOM 738 CG LYS A 54 -2.115 13.021 6.543 1.00 0.00 C ATOM 739 CD LYS A 54 -3.375 13.794 6.193 1.00 0.00 C ATOM 740 CE LYS A 54 -3.873 13.448 4.798 1.00 0.00 C ATOM 741 NZ LYS A 54 -3.279 14.336 3.761 1.00 0.00 N ATOM 0 H LYS A 54 -0.383 11.401 5.561 1.00 0.00 H new ATOM 0 HA LYS A 54 1.283 13.655 6.161 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.883 14.769 6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.876 13.900 5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.138 12.046 6.056 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.085 12.840 7.617 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.153 13.573 6.923 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.175 14.864 6.254 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.627 12.410 4.572 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.959 13.532 4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.038 14.836 3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.651 15.029 4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.733 13.764 3.086 1.00 0.00 H new ATOM 755 N ASN A 55 -0.233 12.063 8.625 1.00 0.00 N ATOM 756 CA ASN A 55 -0.237 11.877 10.071 1.00 0.00 C ATOM 757 C ASN A 55 1.177 11.647 10.594 1.00 0.00 C ATOM 758 O ASN A 55 1.742 12.498 11.280 1.00 0.00 O ATOM 759 CB ASN A 55 -1.132 10.695 10.452 1.00 0.00 C ATOM 760 CG ASN A 55 -1.586 10.756 11.897 1.00 0.00 C ATOM 761 OD1 ASN A 55 -1.829 11.835 12.438 1.00 0.00 O ATOM 762 ND2 ASN A 55 -1.704 9.594 12.530 1.00 0.00 N ATOM 0 H ASN A 55 -0.854 11.433 8.117 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.631 12.785 10.528 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.005 10.679 9.800 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.591 9.764 10.283 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.007 9.572 13.504 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.492 8.724 12.042 1.00 0.00 H new ATOM 769 N ALA A 56 1.744 10.491 10.264 1.00 0.00 N ATOM 770 CA ALA A 56 3.093 10.151 10.698 1.00 0.00 C ATOM 771 C ALA A 56 4.122 10.523 9.635 1.00 0.00 C ATOM 772 O ALA A 56 3.780 11.094 8.601 1.00 0.00 O ATOM 773 CB ALA A 56 3.184 8.668 11.026 1.00 0.00 C ATOM 0 H ALA A 56 1.290 9.775 9.698 1.00 0.00 H new ATOM 0 HA ALA A 56 3.314 10.725 11.598 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.197 8.428 11.349 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.482 8.428 11.825 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.938 8.084 10.140 1.00 0.00 H new ATOM 779 N ASN A 57 5.383 10.197 9.899 1.00 0.00 N ATOM 780 CA ASN A 57 6.462 10.499 8.965 1.00 0.00 C ATOM 781 C ASN A 57 6.850 9.260 8.164 1.00 0.00 C ATOM 782 O ASN A 57 7.044 9.328 6.949 1.00 0.00 O ATOM 783 CB ASN A 57 7.681 11.036 9.718 1.00 0.00 C ATOM 784 CG ASN A 57 7.489 12.466 10.185 1.00 0.00 C ATOM 785 OD1 ASN A 57 6.446 12.815 10.738 1.00 0.00 O ATOM 786 ND2 ASN A 57 8.497 13.301 9.964 1.00 0.00 N ATOM 0 H ASN A 57 5.683 9.724 10.751 1.00 0.00 H new ATOM 0 HA ASN A 57 6.107 11.262 8.272 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.882 10.399 10.580 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.557 10.982 9.071 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.425 14.276 10.256 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.343 12.968 9.502 1.00 0.00 H new ATOM 793 N THR A 58 6.962 8.128 8.851 1.00 0.00 N ATOM 794 CA THR A 58 7.328 6.874 8.205 1.00 0.00 C ATOM 795 C THR A 58 6.257 5.811 8.423 1.00 0.00 C ATOM 796 O THR A 58 5.319 6.008 9.196 1.00 0.00 O ATOM 797 CB THR A 58 8.676 6.344 8.728 1.00 0.00 C ATOM 798 OG1 THR A 58 8.711 6.421 10.158 1.00 0.00 O ATOM 799 CG2 THR A 58 9.833 7.139 8.144 1.00 0.00 C ATOM 0 H THR A 58 6.804 8.054 9.856 1.00 0.00 H new ATOM 0 HA THR A 58 7.418 7.082 7.139 1.00 0.00 H new ATOM 0 HB THR A 58 8.778 5.304 8.418 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.626 6.265 10.472 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.775 6.746 8.528 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.821 7.055 7.057 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.734 8.187 8.428 1.00 0.00 H new ATOM 807 N CYS A 59 6.403 4.682 7.737 1.00 0.00 N ATOM 808 CA CYS A 59 5.449 3.586 7.856 1.00 0.00 C ATOM 809 C CYS A 59 4.902 3.492 9.277 1.00 0.00 C ATOM 810 O CYS A 59 5.648 3.498 10.257 1.00 0.00 O ATOM 811 CB CYS A 59 6.109 2.263 7.462 1.00 0.00 C ATOM 812 SG CYS A 59 4.931 0.953 6.999 1.00 0.00 S ATOM 0 H CYS A 59 7.173 4.502 7.093 1.00 0.00 H new ATOM 0 HA CYS A 59 4.618 3.785 7.179 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.785 2.441 6.625 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.718 1.911 8.295 1.00 0.00 H new ATOM 817 N PRO A 60 3.569 3.403 9.394 1.00 0.00 N ATOM 818 CA PRO A 60 2.893 3.305 10.691 1.00 0.00 C ATOM 819 C PRO A 60 3.140 1.964 11.374 1.00 0.00 C ATOM 820 O PRO A 60 2.539 1.660 12.405 1.00 0.00 O ATOM 821 CB PRO A 60 1.413 3.456 10.331 1.00 0.00 C ATOM 822 CG PRO A 60 1.318 3.002 8.915 1.00 0.00 C ATOM 823 CD PRO A 60 2.619 3.390 8.268 1.00 0.00 C ATOM 0 HA PRO A 60 3.254 4.054 11.396 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.783 2.851 10.984 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.083 4.489 10.438 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.161 1.925 8.860 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.475 3.473 8.410 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.915 2.675 7.500 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.553 4.366 7.786 1.00 0.00 H new ATOM 831 N THR A 61 4.030 1.164 10.793 1.00 0.00 N ATOM 832 CA THR A 61 4.356 -0.144 11.346 1.00 0.00 C ATOM 833 C THR A 61 5.842 -0.248 11.672 1.00 0.00 C ATOM 834 O THR A 61 6.226 -0.352 12.837 1.00 0.00 O ATOM 835 CB THR A 61 3.976 -1.276 10.372 1.00 0.00 C ATOM 836 OG1 THR A 61 2.555 -1.322 10.206 1.00 0.00 O ATOM 837 CG2 THR A 61 4.476 -2.619 10.882 1.00 0.00 C ATOM 0 H THR A 61 4.537 1.400 9.940 1.00 0.00 H new ATOM 0 HA THR A 61 3.777 -0.253 12.263 1.00 0.00 H new ATOM 0 HB THR A 61 4.447 -1.072 9.411 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.321 -2.043 9.584 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.196 -3.403 10.178 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.561 -2.590 10.980 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.030 -2.828 11.854 1.00 0.00 H new ATOM 845 N CYS A 62 6.674 -0.218 10.637 1.00 0.00 N ATOM 846 CA CYS A 62 8.118 -0.309 10.813 1.00 0.00 C ATOM 847 C CYS A 62 8.736 1.079 10.960 1.00 0.00 C ATOM 848 O CYS A 62 9.853 1.223 11.457 1.00 0.00 O ATOM 849 CB CYS A 62 8.753 -1.039 9.628 1.00 0.00 C ATOM 850 SG CYS A 62 8.289 -0.361 8.002 1.00 0.00 S ATOM 0 H CYS A 62 6.373 -0.131 9.666 1.00 0.00 H new ATOM 0 HA CYS A 62 8.313 -0.873 11.725 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.838 -1.000 9.730 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.467 -2.090 9.667 1.00 0.00 H new ATOM 855 N ARG A 63 8.002 2.097 10.524 1.00 0.00 N ATOM 856 CA ARG A 63 8.477 3.473 10.606 1.00 0.00 C ATOM 857 C ARG A 63 9.779 3.645 9.829 1.00 0.00 C ATOM 858 O ARG A 63 10.764 4.166 10.353 1.00 0.00 O ATOM 859 CB ARG A 63 8.685 3.877 12.066 1.00 0.00 C ATOM 860 CG ARG A 63 7.514 3.524 12.969 1.00 0.00 C ATOM 861 CD ARG A 63 7.355 4.533 14.095 1.00 0.00 C ATOM 862 NE ARG A 63 6.766 3.933 15.289 1.00 0.00 N ATOM 863 CZ ARG A 63 6.116 4.627 16.217 1.00 0.00 C ATOM 864 NH1 ARG A 63 5.974 5.939 16.089 1.00 0.00 N ATOM 865 NH2 ARG A 63 5.608 4.009 17.275 1.00 0.00 N ATOM 0 H ARG A 63 7.075 1.995 10.110 1.00 0.00 H new ATOM 0 HA ARG A 63 7.720 4.120 10.162 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.584 3.390 12.444 1.00 0.00 H new ATOM 0 HB3 ARG A 63 8.860 4.952 12.115 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.597 3.487 12.380 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.664 2.529 13.389 1.00 0.00 H new ATOM 0 HD2 ARG A 63 8.329 4.955 14.344 1.00 0.00 H new ATOM 0 HD3 ARG A 63 6.728 5.358 13.757 1.00 0.00 H new ATOM 0 HE ARG A 63 6.859 2.925 15.418 1.00 0.00 H new ATOM 0 HH11 ARG A 63 6.364 6.417 15.277 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.475 6.470 16.803 1.00 0.00 H new ATOM 0 HH21 ARG A 63 5.716 3.000 17.377 1.00 0.00 H new ATOM 0 HH22 ARG A 63 5.109 4.543 17.987 1.00 0.00 H new ATOM 879 N LYS A 64 9.777 3.202 8.576 1.00 0.00 N ATOM 880 CA LYS A 64 10.957 3.308 7.725 1.00 0.00 C ATOM 881 C LYS A 64 10.722 4.298 6.589 1.00 0.00 C ATOM 882 O LYS A 64 9.601 4.443 6.100 1.00 0.00 O ATOM 883 CB LYS A 64 11.322 1.936 7.153 1.00 0.00 C ATOM 884 CG LYS A 64 12.697 1.892 6.508 1.00 0.00 C ATOM 885 CD LYS A 64 12.876 0.643 5.662 1.00 0.00 C ATOM 886 CE LYS A 64 13.351 -0.534 6.500 1.00 0.00 C ATOM 887 NZ LYS A 64 14.782 -0.398 6.887 1.00 0.00 N ATOM 0 H LYS A 64 8.971 2.766 8.127 1.00 0.00 H new ATOM 0 HA LYS A 64 11.783 3.673 8.335 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.281 1.196 7.952 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.574 1.649 6.414 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.837 2.777 5.887 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.464 1.921 7.282 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.932 0.390 5.180 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.596 0.840 4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 64 12.738 -0.611 7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 64 13.213 -1.458 5.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.138 -1.313 7.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 15.338 -0.098 6.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.872 0.312 7.641 1.00 0.00 H new ATOM 901 N LYS A 65 11.785 4.977 6.172 1.00 0.00 N ATOM 902 CA LYS A 65 11.696 5.952 5.092 1.00 0.00 C ATOM 903 C LYS A 65 10.825 5.426 3.955 1.00 0.00 C ATOM 904 O LYS A 65 11.209 4.495 3.247 1.00 0.00 O ATOM 905 CB LYS A 65 13.093 6.288 4.564 1.00 0.00 C ATOM 906 CG LYS A 65 13.143 7.568 3.748 1.00 0.00 C ATOM 907 CD LYS A 65 13.326 8.788 4.634 1.00 0.00 C ATOM 908 CE LYS A 65 12.747 10.038 3.989 1.00 0.00 C ATOM 909 NZ LYS A 65 13.586 10.516 2.855 1.00 0.00 N ATOM 0 H LYS A 65 12.720 4.870 6.566 1.00 0.00 H new ATOM 0 HA LYS A 65 11.237 6.857 5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.779 6.377 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.449 5.461 3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.962 7.512 3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 65 12.223 7.670 3.173 1.00 0.00 H new ATOM 0 HD2 LYS A 65 12.842 8.616 5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.387 8.938 4.833 1.00 0.00 H new ATOM 0 HE2 LYS A 65 11.739 9.829 3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 65 12.663 10.827 4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.158 11.369 2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 14.541 10.740 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 13.645 9.773 2.130 1.00 0.00 H new ATOM 923 N ILE A 66 9.654 6.029 3.786 1.00 0.00 N ATOM 924 CA ILE A 66 8.730 5.623 2.734 1.00 0.00 C ATOM 925 C ILE A 66 8.241 6.828 1.937 1.00 0.00 C ATOM 926 O ILE A 66 7.875 7.854 2.507 1.00 0.00 O ATOM 927 CB ILE A 66 7.514 4.875 3.310 1.00 0.00 C ATOM 928 CG1 ILE A 66 6.869 5.692 4.432 1.00 0.00 C ATOM 929 CG2 ILE A 66 7.929 3.502 3.819 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.496 5.197 4.828 1.00 0.00 C ATOM 0 H ILE A 66 9.322 6.801 4.364 1.00 0.00 H new ATOM 0 HA ILE A 66 9.279 4.952 2.074 1.00 0.00 H new ATOM 0 HB ILE A 66 6.780 4.740 2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.520 5.671 5.306 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.794 6.732 4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.058 2.985 4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.347 2.920 2.997 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.679 3.616 4.602 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.100 5.823 5.628 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.830 5.244 3.967 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.567 4.166 5.175 1.00 0.00 H new ATOM 942 N ASN A 67 8.237 6.693 0.615 1.00 0.00 N ATOM 943 CA ASN A 67 7.792 7.770 -0.262 1.00 0.00 C ATOM 944 C ASN A 67 6.781 7.257 -1.284 1.00 0.00 C ATOM 945 O ASN A 67 7.064 6.326 -2.039 1.00 0.00 O ATOM 946 CB ASN A 67 8.987 8.398 -0.981 1.00 0.00 C ATOM 947 CG ASN A 67 9.839 7.367 -1.696 1.00 0.00 C ATOM 948 OD1 ASN A 67 10.670 6.699 -1.082 1.00 0.00 O ATOM 949 ND2 ASN A 67 9.635 7.234 -3.001 1.00 0.00 N ATOM 0 H ASN A 67 8.537 5.849 0.127 1.00 0.00 H new ATOM 0 HA ASN A 67 7.308 8.528 0.353 1.00 0.00 H new ATOM 0 HB2 ASN A 67 8.629 9.132 -1.702 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.601 8.935 -0.258 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.178 6.556 -3.536 1.00 0.00 H new ATOM 0 HD22 ASN A 67 8.935 7.809 -3.469 1.00 0.00 H new ATOM 956 N HIS A 68 5.603 7.871 -1.302 1.00 0.00 N ATOM 957 CA HIS A 68 4.550 7.478 -2.232 1.00 0.00 C ATOM 958 C HIS A 68 5.111 7.285 -3.638 1.00 0.00 C ATOM 959 O HIS A 68 5.006 6.204 -4.218 1.00 0.00 O ATOM 960 CB HIS A 68 3.440 8.529 -2.253 1.00 0.00 C ATOM 961 CG HIS A 68 2.098 7.975 -2.623 1.00 0.00 C ATOM 962 ND1 HIS A 68 1.516 6.911 -1.967 1.00 0.00 N ATOM 963 CD2 HIS A 68 1.223 8.346 -3.587 1.00 0.00 C ATOM 964 CE1 HIS A 68 0.341 6.650 -2.513 1.00 0.00 C ATOM 965 NE2 HIS A 68 0.140 7.507 -3.498 1.00 0.00 N ATOM 0 H HIS A 68 5.353 8.643 -0.683 1.00 0.00 H new ATOM 0 HA HIS A 68 4.135 6.529 -1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 68 3.373 8.995 -1.270 1.00 0.00 H new ATOM 0 HB3 HIS A 68 3.707 9.314 -2.960 1.00 0.00 H new ATOM 0 HD2 HIS A 68 1.353 9.152 -4.294 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -0.339 5.869 -2.206 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -0.686 7.540 -4.096 1.00 0.00 H new ATOM 973 N LYS A 69 5.708 8.341 -4.181 1.00 0.00 N ATOM 974 CA LYS A 69 6.286 8.289 -5.519 1.00 0.00 C ATOM 975 C LYS A 69 7.496 7.360 -5.553 1.00 0.00 C ATOM 976 O LYS A 69 7.462 6.355 -6.261 1.00 0.00 O ATOM 977 CB LYS A 69 6.695 9.692 -5.974 1.00 0.00 C ATOM 978 CG LYS A 69 5.532 10.532 -6.475 1.00 0.00 C ATOM 979 CD LYS A 69 6.015 11.754 -7.237 1.00 0.00 C ATOM 980 CE LYS A 69 6.394 11.405 -8.668 1.00 0.00 C ATOM 981 NZ LYS A 69 7.336 12.400 -9.251 1.00 0.00 N ATOM 0 H LYS A 69 5.804 9.243 -3.715 1.00 0.00 H new ATOM 0 HA LYS A 69 5.530 7.898 -6.200 1.00 0.00 H new ATOM 0 HB2 LYS A 69 7.174 10.209 -5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 69 7.438 9.606 -6.767 1.00 0.00 H new ATOM 0 HG2 LYS A 69 4.897 9.927 -7.121 1.00 0.00 H new ATOM 0 HG3 LYS A 69 4.919 10.847 -5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 69 5.233 12.514 -7.242 1.00 0.00 H new ATOM 0 HD3 LYS A 69 6.876 12.186 -6.726 1.00 0.00 H new ATOM 0 HE2 LYS A 69 6.851 10.416 -8.692 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.494 11.355 -9.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 7.570 12.126 -10.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 6.891 13.340 -9.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.206 12.429 -8.682 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -6.790 -0.032 5.971 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.386 -0.946 7.036 1.00 0.00 ZN