USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 390 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 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -151:sc= -0.457! (180deg=-0.505) USER MOD Set 1.2: A 54 THR OG1 : rot -93:sc= 0.618 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -6:sc= 1.04 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00739 USER MOD Single : A 6 SER OG : rot -150:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= -0.0813 (180deg=-0.649) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -2.4! C(o=-3.5!,f=-2.4!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -66:sc= 1.2 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -4 X(o=-4,f=-4.1) USER MOD Single : A 31 THR OG1 : rot -143:sc= -0.0132 USER MOD Single : A 40 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 42 MET CE :methyl 158:sc= -4.21! (180deg=-6!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -39:sc= 0.904 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.47) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -149:sc= -0.104 (180deg=-0.669) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.782 35.068 6.097 1.00 0.00 N ATOM 2 CA GLY A 1 -31.839 34.260 5.346 1.00 0.00 C ATOM 3 C GLY A 1 -30.566 33.983 6.122 1.00 0.00 C ATOM 4 O GLY A 1 -29.561 34.669 5.944 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.635 35.229 5.524 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.043 34.573 6.974 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.345 35.982 6.333 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.309 33.314 5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.590 34.769 4.415 1.00 0.00 H new ATOM 8 N SER A 2 -30.611 32.974 6.986 1.00 0.00 N ATOM 9 CA SER A 2 -29.455 32.610 7.797 1.00 0.00 C ATOM 10 C SER A 2 -29.658 31.247 8.452 1.00 0.00 C ATOM 11 O SER A 2 -30.710 30.625 8.303 1.00 0.00 O ATOM 12 CB SER A 2 -29.203 33.671 8.869 1.00 0.00 C ATOM 13 OG SER A 2 -28.772 34.891 8.289 1.00 0.00 O ATOM 0 H SER A 2 -31.435 32.394 7.142 1.00 0.00 H new ATOM 0 HA SER A 2 -28.586 32.553 7.141 1.00 0.00 H new ATOM 0 HB2 SER A 2 -30.116 33.839 9.440 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.450 33.312 9.570 1.00 0.00 H new ATOM 0 HG SER A 2 -28.629 34.764 7.328 1.00 0.00 H new ATOM 18 N SER A 3 -28.642 30.790 9.177 1.00 0.00 N ATOM 19 CA SER A 3 -28.706 29.499 9.854 1.00 0.00 C ATOM 20 C SER A 3 -27.447 29.255 10.679 1.00 0.00 C ATOM 21 O SER A 3 -26.458 29.975 10.551 1.00 0.00 O ATOM 22 CB SER A 3 -28.887 28.373 8.833 1.00 0.00 C ATOM 23 OG SER A 3 -27.653 27.733 8.557 1.00 0.00 O ATOM 0 H SER A 3 -27.765 31.294 9.311 1.00 0.00 H new ATOM 0 HA SER A 3 -29.563 29.511 10.527 1.00 0.00 H new ATOM 0 HB2 SER A 3 -29.602 27.643 9.214 1.00 0.00 H new ATOM 0 HB3 SER A 3 -29.305 28.777 7.911 1.00 0.00 H new ATOM 0 HG SER A 3 -27.795 27.017 7.903 1.00 0.00 H new ATOM 28 N GLY A 4 -27.492 28.232 11.527 1.00 0.00 N ATOM 29 CA GLY A 4 -26.350 27.910 12.362 1.00 0.00 C ATOM 30 C GLY A 4 -26.749 27.209 13.646 1.00 0.00 C ATOM 31 O GLY A 4 -26.508 27.719 14.739 1.00 0.00 O ATOM 0 H GLY A 4 -28.299 27.621 11.650 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.663 27.274 11.803 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.811 28.826 12.604 1.00 0.00 H new ATOM 35 N SER A 5 -27.361 26.037 13.512 1.00 0.00 N ATOM 36 CA SER A 5 -27.800 25.268 14.671 1.00 0.00 C ATOM 37 C SER A 5 -28.427 23.946 14.241 1.00 0.00 C ATOM 38 O SER A 5 -29.330 23.919 13.404 1.00 0.00 O ATOM 39 CB SER A 5 -28.802 26.077 15.497 1.00 0.00 C ATOM 40 OG SER A 5 -30.115 25.564 15.350 1.00 0.00 O ATOM 0 H SER A 5 -27.564 25.599 12.613 1.00 0.00 H new ATOM 0 HA SER A 5 -26.925 25.052 15.285 1.00 0.00 H new ATOM 0 HB2 SER A 5 -28.515 26.054 16.548 1.00 0.00 H new ATOM 0 HB3 SER A 5 -28.778 27.121 15.183 1.00 0.00 H new ATOM 0 HG SER A 5 -30.737 26.097 15.888 1.00 0.00 H new ATOM 45 N SER A 6 -27.942 22.852 14.817 1.00 0.00 N ATOM 46 CA SER A 6 -28.452 21.525 14.492 1.00 0.00 C ATOM 47 C SER A 6 -28.980 20.824 15.740 1.00 0.00 C ATOM 48 O SER A 6 -28.445 20.993 16.834 1.00 0.00 O ATOM 49 CB SER A 6 -27.355 20.680 13.842 1.00 0.00 C ATOM 50 OG SER A 6 -27.090 19.515 14.605 1.00 0.00 O ATOM 0 H SER A 6 -27.196 22.858 15.512 1.00 0.00 H new ATOM 0 HA SER A 6 -29.276 21.641 13.788 1.00 0.00 H new ATOM 0 HB2 SER A 6 -27.658 20.397 12.834 1.00 0.00 H new ATOM 0 HB3 SER A 6 -26.444 21.271 13.747 1.00 0.00 H new ATOM 0 HG SER A 6 -26.152 19.255 14.490 1.00 0.00 H new ATOM 55 N GLY A 7 -30.034 20.033 15.566 1.00 0.00 N ATOM 56 CA GLY A 7 -30.618 19.317 16.684 1.00 0.00 C ATOM 57 C GLY A 7 -29.752 18.164 17.150 1.00 0.00 C ATOM 58 O GLY A 7 -28.547 18.323 17.345 1.00 0.00 O ATOM 0 H GLY A 7 -30.494 19.875 14.669 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -30.774 20.008 17.512 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -31.599 18.938 16.396 1.00 0.00 H new ATOM 62 N PHE A 8 -30.366 17.000 17.332 1.00 0.00 N ATOM 63 CA PHE A 8 -29.643 15.815 17.781 1.00 0.00 C ATOM 64 C PHE A 8 -28.293 15.706 17.081 1.00 0.00 C ATOM 65 O PHE A 8 -28.068 16.321 16.039 1.00 0.00 O ATOM 66 CB PHE A 8 -30.472 14.556 17.517 1.00 0.00 C ATOM 67 CG PHE A 8 -30.392 14.074 16.097 1.00 0.00 C ATOM 68 CD1 PHE A 8 -29.364 13.238 15.692 1.00 0.00 C ATOM 69 CD2 PHE A 8 -31.346 14.454 15.168 1.00 0.00 C ATOM 70 CE1 PHE A 8 -29.288 12.793 14.386 1.00 0.00 C ATOM 71 CE2 PHE A 8 -31.277 14.012 13.860 1.00 0.00 C ATOM 72 CZ PHE A 8 -30.246 13.179 13.469 1.00 0.00 C ATOM 0 H PHE A 8 -31.363 16.851 17.176 1.00 0.00 H new ATOM 0 HA PHE A 8 -29.470 15.909 18.853 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -30.133 13.761 18.182 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -31.514 14.758 17.766 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -28.613 12.931 16.405 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -32.154 15.104 15.469 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -28.480 12.144 14.083 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -32.027 14.317 13.145 1.00 0.00 H new ATOM 0 HZ PHE A 8 -30.189 12.830 12.448 1.00 0.00 H new ATOM 81 N VAL A 9 -27.394 14.916 17.662 1.00 0.00 N ATOM 82 CA VAL A 9 -26.065 14.723 17.095 1.00 0.00 C ATOM 83 C VAL A 9 -26.129 14.592 15.577 1.00 0.00 C ATOM 84 O VAL A 9 -26.882 13.777 15.044 1.00 0.00 O ATOM 85 CB VAL A 9 -25.381 13.473 17.679 1.00 0.00 C ATOM 86 CG1 VAL A 9 -26.263 12.247 17.497 1.00 0.00 C ATOM 87 CG2 VAL A 9 -24.020 13.261 17.034 1.00 0.00 C ATOM 0 H VAL A 9 -27.563 14.400 18.525 1.00 0.00 H new ATOM 0 HA VAL A 9 -25.479 15.604 17.357 1.00 0.00 H new ATOM 0 HB VAL A 9 -25.231 13.628 18.748 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -25.763 11.374 17.916 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -27.212 12.402 18.010 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -26.447 12.085 16.435 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -23.551 12.374 17.458 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -24.144 13.127 15.959 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -23.389 14.130 17.222 1.00 0.00 H new ATOM 97 N LYS A 10 -25.332 15.399 14.885 1.00 0.00 N ATOM 98 CA LYS A 10 -25.295 15.373 13.427 1.00 0.00 C ATOM 99 C LYS A 10 -23.857 15.333 12.920 1.00 0.00 C ATOM 100 O LYS A 10 -22.986 16.036 13.435 1.00 0.00 O ATOM 101 CB LYS A 10 -26.014 16.598 12.857 1.00 0.00 C ATOM 102 CG LYS A 10 -25.959 16.684 11.342 1.00 0.00 C ATOM 103 CD LYS A 10 -27.144 15.981 10.699 1.00 0.00 C ATOM 104 CE LYS A 10 -26.988 15.893 9.188 1.00 0.00 C ATOM 105 NZ LYS A 10 -25.618 15.461 8.797 1.00 0.00 N ATOM 0 H LYS A 10 -24.703 16.080 15.310 1.00 0.00 H new ATOM 0 HA LYS A 10 -25.805 14.470 13.091 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -27.057 16.577 13.174 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -25.570 17.499 13.280 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -25.946 17.730 11.036 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -25.032 16.236 10.985 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -27.243 14.978 11.115 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -28.061 16.518 10.940 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -27.719 15.190 8.788 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -27.203 16.865 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -25.625 15.137 7.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -24.961 16.261 8.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -25.310 14.683 9.414 1.00 0.00 H new ATOM 115 N THR A 11 -23.614 14.508 11.907 1.00 0.00 N ATOM 116 CA THR A 11 -22.283 14.377 11.330 1.00 0.00 C ATOM 117 C THR A 11 -22.352 14.238 9.814 1.00 0.00 C ATOM 118 O THR A 11 -23.366 13.807 9.265 1.00 0.00 O ATOM 119 CB THR A 11 -21.535 13.163 11.912 1.00 0.00 C ATOM 120 OG1 THR A 11 -22.202 12.697 13.091 1.00 0.00 O ATOM 121 CG2 THR A 11 -20.096 13.522 12.246 1.00 0.00 C ATOM 0 H THR A 11 -24.323 13.920 11.469 1.00 0.00 H new ATOM 0 HA THR A 11 -21.738 15.286 11.584 1.00 0.00 H new ATOM 0 HB THR A 11 -21.530 12.373 11.161 1.00 0.00 H new ATOM 0 HG1 THR A 11 -21.722 11.924 13.455 1.00 0.00 H new ATOM 0 HG21 THR A 11 -19.589 12.648 12.655 1.00 0.00 H new ATOM 0 HG22 THR A 11 -19.583 13.849 11.341 1.00 0.00 H new ATOM 0 HG23 THR A 11 -20.083 14.327 12.981 1.00 0.00 H new ATOM 129 N VAL A 12 -21.265 14.603 9.140 1.00 0.00 N ATOM 130 CA VAL A 12 -21.203 14.517 7.685 1.00 0.00 C ATOM 131 C VAL A 12 -20.316 13.360 7.242 1.00 0.00 C ATOM 132 O VAL A 12 -19.108 13.362 7.484 1.00 0.00 O ATOM 133 CB VAL A 12 -20.669 15.823 7.069 1.00 0.00 C ATOM 134 CG1 VAL A 12 -19.240 16.083 7.520 1.00 0.00 C ATOM 135 CG2 VAL A 12 -20.757 15.771 5.551 1.00 0.00 C ATOM 0 H VAL A 12 -20.416 14.961 9.578 1.00 0.00 H new ATOM 0 HA VAL A 12 -22.221 14.347 7.333 1.00 0.00 H new ATOM 0 HB VAL A 12 -21.289 16.648 7.418 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -18.881 17.010 7.074 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.211 16.168 8.606 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.603 15.257 7.203 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -20.375 16.702 5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -20.162 14.936 5.180 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -21.796 15.637 5.251 1.00 0.00 H new ATOM 145 N GLU A 13 -20.922 12.371 6.591 1.00 0.00 N ATOM 146 CA GLU A 13 -20.187 11.207 6.114 1.00 0.00 C ATOM 147 C GLU A 13 -20.023 11.251 4.598 1.00 0.00 C ATOM 148 O GLU A 13 -20.989 11.079 3.853 1.00 0.00 O ATOM 149 CB GLU A 13 -20.904 9.920 6.523 1.00 0.00 C ATOM 150 CG GLU A 13 -21.180 9.825 8.015 1.00 0.00 C ATOM 151 CD GLU A 13 -22.573 10.298 8.381 1.00 0.00 C ATOM 152 OE1 GLU A 13 -23.036 11.295 7.789 1.00 0.00 O ATOM 153 OE2 GLU A 13 -23.201 9.671 9.260 1.00 0.00 O ATOM 0 H GLU A 13 -21.920 12.354 6.382 1.00 0.00 H new ATOM 0 HA GLU A 13 -19.197 11.223 6.570 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -21.848 9.852 5.982 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -20.300 9.065 6.218 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -21.054 8.792 8.339 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -20.444 10.420 8.556 1.00 0.00 H new ATOM 158 N ASP A 14 -18.795 11.482 4.146 1.00 0.00 N ATOM 159 CA ASP A 14 -18.504 11.547 2.719 1.00 0.00 C ATOM 160 C ASP A 14 -17.062 11.138 2.439 1.00 0.00 C ATOM 161 O ASP A 14 -16.127 11.661 3.047 1.00 0.00 O ATOM 162 CB ASP A 14 -18.758 12.960 2.189 1.00 0.00 C ATOM 163 CG ASP A 14 -19.917 13.012 1.213 1.00 0.00 C ATOM 164 OD1 ASP A 14 -20.960 12.386 1.496 1.00 0.00 O ATOM 165 OD2 ASP A 14 -19.781 13.677 0.165 1.00 0.00 O ATOM 0 H ASP A 14 -17.985 11.627 4.748 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.167 10.850 2.206 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -18.961 13.628 3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -17.857 13.329 1.699 1.00 0.00 H new ATOM 169 N LYS A 15 -16.887 10.199 1.516 1.00 0.00 N ATOM 170 CA LYS A 15 -15.559 9.718 1.154 1.00 0.00 C ATOM 171 C LYS A 15 -14.929 8.941 2.305 1.00 0.00 C ATOM 172 O LYS A 15 -15.190 9.225 3.474 1.00 0.00 O ATOM 173 CB LYS A 15 -14.658 10.893 0.764 1.00 0.00 C ATOM 174 CG LYS A 15 -15.343 11.917 -0.123 1.00 0.00 C ATOM 175 CD LYS A 15 -15.027 13.336 0.317 1.00 0.00 C ATOM 176 CE LYS A 15 -13.566 13.683 0.073 1.00 0.00 C ATOM 177 NZ LYS A 15 -13.391 14.525 -1.142 1.00 0.00 N ATOM 0 H LYS A 15 -17.649 9.755 1.004 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.663 9.048 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.307 11.387 1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.778 10.509 0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.025 11.776 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.421 11.759 -0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.664 14.036 -0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.257 13.449 1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.168 14.210 0.940 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.988 12.765 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.382 14.740 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.747 14.012 -1.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.922 15.412 -1.029 1.00 0.00 H new ATOM 187 N TYR A 16 -14.099 7.961 1.966 1.00 0.00 N ATOM 188 CA TYR A 16 -13.433 7.143 2.973 1.00 0.00 C ATOM 189 C TYR A 16 -12.408 7.962 3.750 1.00 0.00 C ATOM 190 O TYR A 16 -12.078 9.086 3.373 1.00 0.00 O ATOM 191 CB TYR A 16 -12.749 5.943 2.314 1.00 0.00 C ATOM 192 CG TYR A 16 -13.634 5.205 1.335 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.762 5.639 0.021 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.342 4.074 1.723 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.569 4.968 -0.877 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.151 3.397 0.832 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.262 3.847 -0.468 1.00 0.00 C ATOM 198 OH TYR A 16 -16.067 3.175 -1.358 1.00 0.00 O ATOM 0 H TYR A 16 -13.871 7.714 1.003 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.189 6.785 3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.854 6.285 1.795 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.423 5.250 3.090 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.221 6.516 -0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.258 3.718 2.739 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.657 5.319 -1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.694 2.520 1.151 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.482 2.408 -0.910 1.00 0.00 H new ATOM 207 N LYS A 17 -11.906 7.389 4.839 1.00 0.00 N ATOM 208 CA LYS A 17 -10.916 8.063 5.672 1.00 0.00 C ATOM 209 C LYS A 17 -10.009 7.052 6.366 1.00 0.00 C ATOM 210 O LYS A 17 -10.465 5.998 6.812 1.00 0.00 O ATOM 211 CB LYS A 17 -11.610 8.942 6.715 1.00 0.00 C ATOM 212 CG LYS A 17 -10.754 9.227 7.937 1.00 0.00 C ATOM 213 CD LYS A 17 -11.248 8.463 9.155 1.00 0.00 C ATOM 214 CE LYS A 17 -12.177 9.314 10.007 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.478 8.634 10.259 1.00 0.00 N ATOM 0 H LYS A 17 -12.169 6.459 5.166 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.302 8.691 5.026 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.893 9.887 6.251 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.532 8.455 7.033 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.720 8.953 7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.764 10.296 8.148 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.771 7.562 8.834 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.396 8.141 9.754 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.694 9.538 10.958 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.356 10.267 9.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.082 9.247 10.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.951 8.443 9.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.310 7.737 10.758 1.00 0.00 H new ATOM 225 N CYS A 18 -8.724 7.380 6.455 1.00 0.00 N ATOM 226 CA CYS A 18 -7.754 6.501 7.095 1.00 0.00 C ATOM 227 C CYS A 18 -8.073 6.324 8.576 1.00 0.00 C ATOM 228 O CYS A 18 -8.451 7.277 9.257 1.00 0.00 O ATOM 229 CB CYS A 18 -6.340 7.063 6.930 1.00 0.00 C ATOM 230 SG CYS A 18 -5.068 6.164 7.876 1.00 0.00 S ATOM 0 H CYS A 18 -8.331 8.248 6.092 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.810 5.526 6.611 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.074 7.043 5.873 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.337 8.108 7.240 1.00 0.00 H new ATOM 234 N GLU A 19 -7.920 5.099 9.068 1.00 0.00 N ATOM 235 CA GLU A 19 -8.193 4.797 10.468 1.00 0.00 C ATOM 236 C GLU A 19 -6.982 5.117 11.340 1.00 0.00 C ATOM 237 O GLU A 19 -6.806 4.543 12.414 1.00 0.00 O ATOM 238 CB GLU A 19 -8.577 3.325 10.630 1.00 0.00 C ATOM 239 CG GLU A 19 -10.076 3.079 10.585 1.00 0.00 C ATOM 240 CD GLU A 19 -10.835 3.916 11.595 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.280 4.187 12.680 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.987 4.302 11.299 1.00 0.00 O ATOM 0 H GLU A 19 -7.608 4.299 8.517 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.027 5.420 10.791 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.098 2.744 9.842 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.185 2.958 11.579 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.447 3.300 9.584 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.273 2.023 10.772 1.00 0.00 H new ATOM 247 N LYS A 20 -6.148 6.039 10.869 1.00 0.00 N ATOM 248 CA LYS A 20 -4.954 6.439 11.603 1.00 0.00 C ATOM 249 C LYS A 20 -4.837 7.958 11.666 1.00 0.00 C ATOM 250 O LYS A 20 -4.874 8.549 12.745 1.00 0.00 O ATOM 251 CB LYS A 20 -3.705 5.846 10.946 1.00 0.00 C ATOM 252 CG LYS A 20 -2.873 4.989 11.885 1.00 0.00 C ATOM 253 CD LYS A 20 -1.947 4.060 11.118 1.00 0.00 C ATOM 254 CE LYS A 20 -1.232 3.093 12.049 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.188 3.599 13.448 1.00 0.00 N ATOM 0 H LYS A 20 -6.278 6.523 9.981 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.038 6.057 12.621 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.007 5.244 10.089 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.086 6.657 10.563 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.285 5.631 12.540 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.533 4.401 12.523 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.521 3.499 10.381 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.212 4.649 10.569 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.738 2.128 12.028 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.216 2.928 11.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.341 3.229 13.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.155 4.638 13.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.037 3.283 13.958 1.00 0.00 H new ATOM 265 N CYS A 21 -4.694 8.584 10.503 1.00 0.00 N ATOM 266 CA CYS A 21 -4.572 10.035 10.426 1.00 0.00 C ATOM 267 C CYS A 21 -5.900 10.673 10.029 1.00 0.00 C ATOM 268 O CYS A 21 -5.988 11.887 9.844 1.00 0.00 O ATOM 269 CB CYS A 21 -3.487 10.423 9.419 1.00 0.00 C ATOM 270 SG CYS A 21 -3.655 9.615 7.795 1.00 0.00 S ATOM 0 H CYS A 21 -4.660 8.109 9.601 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.293 10.404 11.413 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.507 11.504 9.279 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.512 10.174 9.838 1.00 0.00 H new ATOM 274 N HIS A 22 -6.933 9.844 9.901 1.00 0.00 N ATOM 275 CA HIS A 22 -8.257 10.327 9.527 1.00 0.00 C ATOM 276 C HIS A 22 -8.220 11.021 8.169 1.00 0.00 C ATOM 277 O HIS A 22 -9.056 11.876 7.874 1.00 0.00 O ATOM 278 CB HIS A 22 -8.792 11.288 10.590 1.00 0.00 C ATOM 279 CG HIS A 22 -7.951 11.340 11.828 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.476 10.349 12.619 1.00 0.00 N flip ATOM 281 CD2 HIS A 22 -7.502 12.520 12.383 1.00 0.00 C flip ATOM 282 CE1 HIS A 22 -6.758 10.943 13.627 1.00 0.00 C flip ATOM 283 NE2 HIS A 22 -6.788 12.253 13.462 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.878 8.837 10.051 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.923 9.467 9.457 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.858 12.289 10.163 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.805 10.990 10.861 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.703 13.508 11.996 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.250 10.423 14.426 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.337 12.941 14.065 1.00 0.00 H new ATOM 290 N LEU A 23 -7.244 10.650 7.347 1.00 0.00 N ATOM 291 CA LEU A 23 -7.097 11.237 6.020 1.00 0.00 C ATOM 292 C LEU A 23 -8.224 10.787 5.097 1.00 0.00 C ATOM 293 O LEU A 23 -8.333 9.606 4.763 1.00 0.00 O ATOM 294 CB LEU A 23 -5.744 10.853 5.417 1.00 0.00 C ATOM 295 CG LEU A 23 -4.621 11.878 5.581 1.00 0.00 C ATOM 296 CD1 LEU A 23 -4.525 12.765 4.349 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.843 12.719 6.829 1.00 0.00 C ATOM 0 H LEU A 23 -6.543 9.945 7.576 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.148 12.321 6.122 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.421 9.915 5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.884 10.664 4.353 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.679 11.341 5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.721 13.488 4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.318 12.150 3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.468 13.293 4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.034 13.443 6.929 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.793 13.246 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.861 12.071 7.706 1.00 0.00 H new ATOM 308 N VAL A 24 -9.060 11.735 4.685 1.00 0.00 N ATOM 309 CA VAL A 24 -10.177 11.437 3.797 1.00 0.00 C ATOM 310 C VAL A 24 -9.686 11.064 2.402 1.00 0.00 C ATOM 311 O VAL A 24 -9.072 11.877 1.710 1.00 0.00 O ATOM 312 CB VAL A 24 -11.142 12.631 3.687 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.262 12.325 2.705 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.703 12.989 5.054 1.00 0.00 C ATOM 0 H VAL A 24 -8.984 12.716 4.952 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.708 10.590 4.231 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.587 13.490 3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.934 13.181 2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.838 12.122 1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.818 11.452 3.048 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.383 13.835 4.958 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.243 12.134 5.461 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.886 13.255 5.724 1.00 0.00 H new ATOM 324 N LEU A 25 -9.960 9.830 1.995 1.00 0.00 N ATOM 325 CA LEU A 25 -9.547 9.348 0.681 1.00 0.00 C ATOM 326 C LEU A 25 -10.746 8.846 -0.117 1.00 0.00 C ATOM 327 O LEU A 25 -11.840 8.678 0.425 1.00 0.00 O ATOM 328 CB LEU A 25 -8.513 8.230 0.828 1.00 0.00 C ATOM 329 CG LEU A 25 -8.114 7.868 2.260 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.739 6.398 2.354 1.00 0.00 C ATOM 331 CD2 LEU A 25 -6.962 8.746 2.729 1.00 0.00 C ATOM 0 H LEU A 25 -10.466 9.145 2.555 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.098 10.181 0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.904 7.335 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.614 8.520 0.284 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.969 8.045 2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.458 6.159 3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.591 5.786 2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.899 6.194 1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.690 8.476 3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.103 8.600 2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.267 9.792 2.700 1.00 0.00 H new ATOM 342 N CYS A 26 -10.534 8.604 -1.406 1.00 0.00 N ATOM 343 CA CYS A 26 -11.596 8.120 -2.279 1.00 0.00 C ATOM 344 C CYS A 26 -11.474 6.614 -2.498 1.00 0.00 C ATOM 345 O CYS A 26 -12.474 5.896 -2.512 1.00 0.00 O ATOM 346 CB CYS A 26 -11.552 8.848 -3.624 1.00 0.00 C ATOM 347 SG CYS A 26 -11.995 7.803 -5.050 1.00 0.00 S ATOM 0 H CYS A 26 -9.635 8.735 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.552 8.324 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.231 9.700 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.549 9.246 -3.777 1.00 0.00 H new ATOM 0 HG CYS A 26 -11.931 8.507 -6.141 1.00 0.00 H new ATOM 351 N SER A 27 -10.243 6.144 -2.670 1.00 0.00 N ATOM 352 CA SER A 27 -9.990 4.725 -2.892 1.00 0.00 C ATOM 353 C SER A 27 -8.950 4.198 -1.907 1.00 0.00 C ATOM 354 O SER A 27 -7.780 4.014 -2.241 1.00 0.00 O ATOM 355 CB SER A 27 -9.516 4.488 -4.327 1.00 0.00 C ATOM 356 OG SER A 27 -8.731 3.313 -4.418 1.00 0.00 O ATOM 0 H SER A 27 -9.405 6.725 -2.660 1.00 0.00 H new ATOM 0 HA SER A 27 -10.923 4.185 -2.732 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.378 4.405 -4.989 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.934 5.345 -4.667 1.00 0.00 H new ATOM 0 HG SER A 27 -7.897 3.437 -3.918 1.00 0.00 H new ATOM 361 N PRO A 28 -9.388 3.947 -0.664 1.00 0.00 N ATOM 362 CA PRO A 28 -8.512 3.437 0.395 1.00 0.00 C ATOM 363 C PRO A 28 -8.086 1.994 0.149 1.00 0.00 C ATOM 364 O PRO A 28 -8.213 1.479 -0.962 1.00 0.00 O ATOM 365 CB PRO A 28 -9.383 3.531 1.650 1.00 0.00 C ATOM 366 CG PRO A 28 -10.783 3.468 1.146 1.00 0.00 C ATOM 367 CD PRO A 28 -10.771 4.143 -0.197 1.00 0.00 C ATOM 0 HA PRO A 28 -7.581 4.000 0.462 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.173 2.713 2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.199 4.459 2.191 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.121 2.435 1.060 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.467 3.971 1.830 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.493 3.694 -0.879 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.022 5.201 -0.118 1.00 0.00 H new ATOM 372 N LYS A 29 -7.579 1.346 1.192 1.00 0.00 N ATOM 373 CA LYS A 29 -7.135 -0.039 1.091 1.00 0.00 C ATOM 374 C LYS A 29 -7.850 -0.916 2.113 1.00 0.00 C ATOM 375 O LYS A 29 -7.219 -1.504 2.990 1.00 0.00 O ATOM 376 CB LYS A 29 -5.621 -0.127 1.298 1.00 0.00 C ATOM 377 CG LYS A 29 -4.879 1.138 0.908 1.00 0.00 C ATOM 378 CD LYS A 29 -5.303 1.632 -0.465 1.00 0.00 C ATOM 379 CE LYS A 29 -4.100 1.887 -1.362 1.00 0.00 C ATOM 380 NZ LYS A 29 -3.455 0.620 -1.799 1.00 0.00 N ATOM 0 H LYS A 29 -7.465 1.758 2.118 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.381 -0.401 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.418 -0.348 2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.231 -0.961 0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.067 1.915 1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.806 0.947 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.957 0.895 -0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.881 2.550 -0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.414 2.455 -2.238 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.373 2.499 -0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.640 0.837 -2.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.132 0.089 -0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.141 0.046 -2.330 1.00 0.00 H new ATOM 390 N GLN A 30 -9.171 -1.001 1.992 1.00 0.00 N ATOM 391 CA GLN A 30 -9.972 -1.807 2.905 1.00 0.00 C ATOM 392 C GLN A 30 -9.296 -3.146 3.186 1.00 0.00 C ATOM 393 O GLN A 30 -9.159 -3.984 2.294 1.00 0.00 O ATOM 394 CB GLN A 30 -11.368 -2.040 2.325 1.00 0.00 C ATOM 395 CG GLN A 30 -12.463 -2.096 3.378 1.00 0.00 C ATOM 396 CD GLN A 30 -13.810 -2.483 2.799 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.965 -2.599 1.583 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.792 -2.686 3.669 1.00 0.00 N ATOM 0 H GLN A 30 -9.709 -0.521 1.270 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.063 -1.262 3.844 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.596 -1.243 1.618 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.368 -2.974 1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.184 -2.814 4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.546 -1.123 3.863 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.618 -2.579 4.668 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.720 -2.949 3.338 1.00 0.00 H new ATOM 405 N THR A 31 -8.873 -3.340 4.431 1.00 0.00 N ATOM 406 CA THR A 31 -8.209 -4.575 4.829 1.00 0.00 C ATOM 407 C THR A 31 -9.174 -5.754 4.793 1.00 0.00 C ATOM 408 O THR A 31 -10.143 -5.752 4.034 1.00 0.00 O ATOM 409 CB THR A 31 -7.608 -4.460 6.243 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.642 -4.583 7.225 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.890 -3.131 6.419 1.00 0.00 C ATOM 0 H THR A 31 -8.979 -2.657 5.181 1.00 0.00 H new ATOM 0 HA THR A 31 -7.404 -4.746 4.114 1.00 0.00 H new ATOM 0 HB THR A 31 -6.885 -5.265 6.374 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.452 -3.984 7.977 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.474 -3.073 7.425 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.085 -3.053 5.688 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.596 -2.314 6.270 1.00 0.00 H new ATOM 419 N GLU A 32 -8.905 -6.759 5.620 1.00 0.00 N ATOM 420 CA GLU A 32 -9.751 -7.945 5.683 1.00 0.00 C ATOM 421 C GLU A 32 -10.695 -7.878 6.879 1.00 0.00 C ATOM 422 O GLU A 32 -11.311 -8.876 7.255 1.00 0.00 O ATOM 423 CB GLU A 32 -8.892 -9.209 5.767 1.00 0.00 C ATOM 424 CG GLU A 32 -9.522 -10.419 5.100 1.00 0.00 C ATOM 425 CD GLU A 32 -10.226 -11.329 6.087 1.00 0.00 C ATOM 426 OE1 GLU A 32 -9.543 -11.886 6.972 1.00 0.00 O ATOM 427 OE2 GLU A 32 -11.460 -11.485 5.974 1.00 0.00 O ATOM 0 H GLU A 32 -8.108 -6.776 6.256 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.349 -7.981 4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.925 -9.012 5.304 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.703 -9.440 6.815 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.236 -10.084 4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.750 -10.984 4.577 1.00 0.00 H new ATOM 432 N CYS A 33 -10.803 -6.694 7.474 1.00 0.00 N ATOM 433 CA CYS A 33 -11.670 -6.495 8.629 1.00 0.00 C ATOM 434 C CYS A 33 -12.767 -5.480 8.316 1.00 0.00 C ATOM 435 O CYS A 33 -13.865 -5.548 8.868 1.00 0.00 O ATOM 436 CB CYS A 33 -10.852 -6.023 9.832 1.00 0.00 C ATOM 437 SG CYS A 33 -10.330 -4.281 9.739 1.00 0.00 S ATOM 0 H CYS A 33 -10.301 -5.858 7.175 1.00 0.00 H new ATOM 0 HA CYS A 33 -12.139 -7.449 8.869 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.442 -6.167 10.737 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.967 -6.652 9.925 1.00 0.00 H new ATOM 441 N GLY A 34 -12.460 -4.540 7.428 1.00 0.00 N ATOM 442 CA GLY A 34 -13.430 -3.525 7.057 1.00 0.00 C ATOM 443 C GLY A 34 -12.845 -2.128 7.085 1.00 0.00 C ATOM 444 O GLY A 34 -13.026 -1.351 6.147 1.00 0.00 O ATOM 0 H GLY A 34 -11.558 -4.463 6.959 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.809 -3.737 6.057 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.280 -3.573 7.737 1.00 0.00 H new ATOM 448 N HIS A 35 -12.141 -1.804 8.166 1.00 0.00 N ATOM 449 CA HIS A 35 -11.529 -0.489 8.314 1.00 0.00 C ATOM 450 C HIS A 35 -10.733 -0.117 7.066 1.00 0.00 C ATOM 451 O HIS A 35 -10.557 -0.935 6.164 1.00 0.00 O ATOM 452 CB HIS A 35 -10.617 -0.462 9.541 1.00 0.00 C ATOM 453 CG HIS A 35 -11.356 -0.574 10.839 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.399 -1.734 11.582 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.083 0.338 11.526 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.122 -1.533 12.670 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.548 -0.282 12.659 1.00 0.00 N ATOM 0 H HIS A 35 -11.981 -2.434 8.952 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.326 0.242 8.447 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.900 -1.280 9.469 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.044 0.465 9.537 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.264 1.363 11.237 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.329 -2.265 13.436 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.128 0.153 13.376 1.00 0.00 H new ATOM 464 N ARG A 36 -10.255 1.122 7.022 1.00 0.00 N ATOM 465 CA ARG A 36 -9.479 1.602 5.885 1.00 0.00 C ATOM 466 C ARG A 36 -8.312 2.469 6.349 1.00 0.00 C ATOM 467 O ARG A 36 -8.336 3.024 7.447 1.00 0.00 O ATOM 468 CB ARG A 36 -10.372 2.399 4.931 1.00 0.00 C ATOM 469 CG ARG A 36 -11.377 1.543 4.179 1.00 0.00 C ATOM 470 CD ARG A 36 -12.634 2.328 3.839 1.00 0.00 C ATOM 471 NE ARG A 36 -13.847 1.554 4.090 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.311 0.625 3.262 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.667 0.355 2.135 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.421 -0.037 3.561 1.00 0.00 N ATOM 0 H ARG A 36 -10.391 1.812 7.761 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.078 0.735 5.359 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.908 3.159 5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.743 2.923 4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.922 1.167 3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.641 0.675 4.783 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.660 3.244 4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.604 2.625 2.791 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.366 1.737 4.949 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.813 0.861 1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.026 -0.359 1.501 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.919 0.167 4.427 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.777 -0.750 2.924 1.00 0.00 H new ATOM 485 N PHE A 37 -7.292 2.579 5.505 1.00 0.00 N ATOM 486 CA PHE A 37 -6.114 3.377 5.829 1.00 0.00 C ATOM 487 C PHE A 37 -5.587 4.097 4.590 1.00 0.00 C ATOM 488 O PHE A 37 -6.036 3.842 3.472 1.00 0.00 O ATOM 489 CB PHE A 37 -5.019 2.489 6.421 1.00 0.00 C ATOM 490 CG PHE A 37 -5.272 2.095 7.848 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.098 1.024 8.149 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.684 2.796 8.889 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.333 0.660 9.461 1.00 0.00 C ATOM 494 CE2 PHE A 37 -4.915 2.436 10.203 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.740 1.367 10.490 1.00 0.00 C ATOM 0 H PHE A 37 -7.257 2.126 4.592 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.404 4.126 6.566 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.926 1.588 5.815 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.065 3.013 6.361 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.563 0.467 7.349 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.038 3.633 8.671 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.980 -0.176 9.682 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.450 2.991 11.005 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.922 1.084 11.516 1.00 0.00 H new ATOM 504 N CYS A 38 -4.634 4.997 4.799 1.00 0.00 N ATOM 505 CA CYS A 38 -4.045 5.756 3.702 1.00 0.00 C ATOM 506 C CYS A 38 -2.770 5.086 3.199 1.00 0.00 C ATOM 507 O CYS A 38 -2.203 4.227 3.873 1.00 0.00 O ATOM 508 CB CYS A 38 -3.739 7.187 4.151 1.00 0.00 C ATOM 509 SG CYS A 38 -2.340 7.320 5.310 1.00 0.00 S ATOM 0 H CYS A 38 -4.252 5.219 5.718 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.766 5.784 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.527 7.795 3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.628 7.607 4.622 1.00 0.00 H new ATOM 513 N GLU A 39 -2.327 5.486 2.011 1.00 0.00 N ATOM 514 CA GLU A 39 -1.120 4.923 1.419 1.00 0.00 C ATOM 515 C GLU A 39 -0.012 4.793 2.460 1.00 0.00 C ATOM 516 O GLU A 39 0.537 3.710 2.667 1.00 0.00 O ATOM 517 CB GLU A 39 -0.642 5.794 0.256 1.00 0.00 C ATOM 518 CG GLU A 39 -1.282 5.437 -1.076 1.00 0.00 C ATOM 519 CD GLU A 39 -0.608 6.120 -2.249 1.00 0.00 C ATOM 520 OE1 GLU A 39 -0.560 7.368 -2.262 1.00 0.00 O ATOM 521 OE2 GLU A 39 -0.129 5.408 -3.156 1.00 0.00 O ATOM 0 H GLU A 39 -2.785 6.197 1.441 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.361 3.928 1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.856 6.838 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.440 5.702 0.166 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.241 4.357 -1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.336 5.716 -1.055 1.00 0.00 H new ATOM 526 N SER A 40 0.313 5.905 3.112 1.00 0.00 N ATOM 527 CA SER A 40 1.358 5.918 4.128 1.00 0.00 C ATOM 528 C SER A 40 1.075 4.881 5.211 1.00 0.00 C ATOM 529 O SER A 40 1.575 3.758 5.158 1.00 0.00 O ATOM 530 CB SER A 40 1.473 7.308 4.755 1.00 0.00 C ATOM 531 OG SER A 40 2.286 7.280 5.915 1.00 0.00 O ATOM 0 H SER A 40 -0.133 6.809 2.954 1.00 0.00 H new ATOM 0 HA SER A 40 2.302 5.666 3.645 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.894 8.004 4.029 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.480 7.677 5.012 1.00 0.00 H new ATOM 0 HG SER A 40 2.344 8.181 6.295 1.00 0.00 H new ATOM 536 N CYS A 41 0.269 5.268 6.196 1.00 0.00 N ATOM 537 CA CYS A 41 -0.081 4.375 7.293 1.00 0.00 C ATOM 538 C CYS A 41 -0.182 2.932 6.808 1.00 0.00 C ATOM 539 O CYS A 41 0.321 2.013 7.454 1.00 0.00 O ATOM 540 CB CYS A 41 -1.406 4.806 7.925 1.00 0.00 C ATOM 541 SG CYS A 41 -1.381 6.484 8.633 1.00 0.00 S ATOM 0 H CYS A 41 -0.153 6.195 6.256 1.00 0.00 H new ATOM 0 HA CYS A 41 0.708 4.433 8.043 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.190 4.753 7.170 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.670 4.096 8.709 1.00 0.00 H new ATOM 545 N MET A 42 -0.837 2.740 5.667 1.00 0.00 N ATOM 546 CA MET A 42 -1.002 1.409 5.096 1.00 0.00 C ATOM 547 C MET A 42 0.351 0.744 4.865 1.00 0.00 C ATOM 548 O MET A 42 0.602 -0.358 5.352 1.00 0.00 O ATOM 549 CB MET A 42 -1.775 1.489 3.777 1.00 0.00 C ATOM 550 CG MET A 42 -1.782 0.186 2.996 1.00 0.00 C ATOM 551 SD MET A 42 -2.577 -1.159 3.897 1.00 0.00 S ATOM 552 CE MET A 42 -3.881 -0.273 4.748 1.00 0.00 C ATOM 0 H MET A 42 -1.262 3.489 5.120 1.00 0.00 H new ATOM 0 HA MET A 42 -1.568 0.805 5.805 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.804 1.783 3.986 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.339 2.272 3.157 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.298 0.338 2.048 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.756 -0.097 2.759 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.675 -0.968 5.020 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.479 0.189 5.649 1.00 0.00 H new ATOM 0 HE3 MET A 42 -4.283 0.500 4.093 1.00 0.00 H new ATOM 560 N ALA A 43 1.218 1.421 4.120 1.00 0.00 N ATOM 561 CA ALA A 43 2.547 0.895 3.827 1.00 0.00 C ATOM 562 C ALA A 43 3.346 0.681 5.107 1.00 0.00 C ATOM 563 O ALA A 43 4.260 -0.143 5.149 1.00 0.00 O ATOM 564 CB ALA A 43 3.290 1.835 2.889 1.00 0.00 C ATOM 0 H ALA A 43 1.025 2.334 3.708 1.00 0.00 H new ATOM 0 HA ALA A 43 2.430 -0.072 3.337 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.280 1.431 2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.733 1.935 1.957 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.390 2.814 3.359 1.00 0.00 H new ATOM 570 N ALA A 44 2.997 1.426 6.150 1.00 0.00 N ATOM 571 CA ALA A 44 3.681 1.316 7.432 1.00 0.00 C ATOM 572 C ALA A 44 3.306 0.021 8.145 1.00 0.00 C ATOM 573 O ALA A 44 4.170 -0.794 8.469 1.00 0.00 O ATOM 574 CB ALA A 44 3.358 2.516 8.309 1.00 0.00 C ATOM 0 H ALA A 44 2.243 2.113 6.132 1.00 0.00 H new ATOM 0 HA ALA A 44 4.754 1.298 7.242 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.876 2.419 9.263 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.683 3.429 7.810 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.283 2.561 8.483 1.00 0.00 H new ATOM 580 N LEU A 45 2.013 -0.161 8.389 1.00 0.00 N ATOM 581 CA LEU A 45 1.522 -1.356 9.066 1.00 0.00 C ATOM 582 C LEU A 45 2.010 -2.619 8.362 1.00 0.00 C ATOM 583 O LEU A 45 2.594 -3.505 8.988 1.00 0.00 O ATOM 584 CB LEU A 45 -0.007 -1.346 9.117 1.00 0.00 C ATOM 585 CG LEU A 45 -0.649 -0.122 9.771 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.154 -0.134 9.563 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.312 -0.072 11.254 1.00 0.00 C ATOM 0 H LEU A 45 1.285 0.504 8.128 1.00 0.00 H new ATOM 0 HA LEU A 45 1.913 -1.354 10.083 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.385 -1.429 8.098 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.338 -2.235 9.653 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.246 0.773 9.298 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.594 0.745 10.035 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.374 -0.120 8.495 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.576 -1.035 10.009 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.777 0.805 11.703 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.686 -0.972 11.743 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.769 -0.014 11.380 1.00 0.00 H new ATOM 598 N LEU A 46 1.769 -2.694 7.058 1.00 0.00 N ATOM 599 CA LEU A 46 2.186 -3.847 6.268 1.00 0.00 C ATOM 600 C LEU A 46 3.659 -4.164 6.503 1.00 0.00 C ATOM 601 O LEU A 46 4.060 -5.328 6.511 1.00 0.00 O ATOM 602 CB LEU A 46 1.939 -3.587 4.781 1.00 0.00 C ATOM 603 CG LEU A 46 0.500 -3.253 4.387 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.448 -2.697 2.973 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.387 -4.484 4.511 1.00 0.00 C ATOM 0 H LEU A 46 1.287 -1.970 6.525 1.00 0.00 H new ATOM 0 HA LEU A 46 1.594 -4.706 6.584 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.581 -2.765 4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.252 -4.469 4.222 1.00 0.00 H new ATOM 0 HG LEU A 46 0.126 -2.490 5.069 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.584 -2.465 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.049 -1.789 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.842 -3.437 2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.407 -4.227 4.227 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.014 -5.269 3.854 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.376 -4.838 5.542 1.00 0.00 H new ATOM 616 N SER A 47 4.461 -3.121 6.694 1.00 0.00 N ATOM 617 CA SER A 47 5.890 -3.287 6.927 1.00 0.00 C ATOM 618 C SER A 47 6.171 -3.570 8.401 1.00 0.00 C ATOM 619 O SER A 47 7.276 -3.336 8.889 1.00 0.00 O ATOM 620 CB SER A 47 6.651 -2.037 6.482 1.00 0.00 C ATOM 621 OG SER A 47 7.968 -2.360 6.073 1.00 0.00 O ATOM 0 H SER A 47 4.144 -2.151 6.692 1.00 0.00 H new ATOM 0 HA SER A 47 6.232 -4.139 6.339 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.119 -1.557 5.660 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.687 -1.319 7.301 1.00 0.00 H new ATOM 0 HG SER A 47 8.433 -1.544 5.792 1.00 0.00 H new ATOM 626 N SER A 48 5.161 -4.073 9.103 1.00 0.00 N ATOM 627 CA SER A 48 5.296 -4.384 10.521 1.00 0.00 C ATOM 628 C SER A 48 5.394 -5.891 10.740 1.00 0.00 C ATOM 629 O SER A 48 5.313 -6.371 11.871 1.00 0.00 O ATOM 630 CB SER A 48 4.109 -3.819 11.304 1.00 0.00 C ATOM 631 OG SER A 48 4.266 -4.036 12.696 1.00 0.00 O ATOM 0 H SER A 48 4.240 -4.274 8.713 1.00 0.00 H new ATOM 0 HA SER A 48 6.214 -3.922 10.883 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.015 -2.751 11.108 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.187 -4.288 10.961 1.00 0.00 H new ATOM 0 HG SER A 48 4.647 -4.926 12.847 1.00 0.00 H new ATOM 636 N SER A 49 5.571 -6.631 9.650 1.00 0.00 N ATOM 637 CA SER A 49 5.677 -8.083 9.722 1.00 0.00 C ATOM 638 C SER A 49 4.311 -8.715 9.976 1.00 0.00 C ATOM 639 O SER A 49 3.818 -9.501 9.166 1.00 0.00 O ATOM 640 CB SER A 49 6.653 -8.491 10.826 1.00 0.00 C ATOM 641 OG SER A 49 7.383 -9.650 10.460 1.00 0.00 O ATOM 0 H SER A 49 5.644 -6.249 8.707 1.00 0.00 H new ATOM 0 HA SER A 49 6.053 -8.443 8.764 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.343 -7.671 11.027 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.105 -8.679 11.749 1.00 0.00 H new ATOM 0 HG SER A 49 8.001 -9.889 11.182 1.00 0.00 H new ATOM 646 N SER A 50 3.705 -8.366 11.106 1.00 0.00 N ATOM 647 CA SER A 50 2.399 -8.901 11.470 1.00 0.00 C ATOM 648 C SER A 50 1.346 -7.798 11.491 1.00 0.00 C ATOM 649 O SER A 50 0.806 -7.440 12.538 1.00 0.00 O ATOM 650 CB SER A 50 2.467 -9.584 12.838 1.00 0.00 C ATOM 651 OG SER A 50 2.864 -10.938 12.713 1.00 0.00 O ATOM 0 H SER A 50 4.098 -7.715 11.785 1.00 0.00 H new ATOM 0 HA SER A 50 2.113 -9.637 10.718 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.171 -9.053 13.478 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.492 -9.531 13.323 1.00 0.00 H new ATOM 0 HG SER A 50 2.901 -11.351 13.601 1.00 0.00 H new ATOM 656 N PRO A 51 1.048 -7.242 10.308 1.00 0.00 N ATOM 657 CA PRO A 51 0.057 -6.171 10.163 1.00 0.00 C ATOM 658 C PRO A 51 -1.366 -6.661 10.402 1.00 0.00 C ATOM 659 O PRO A 51 -1.833 -7.589 9.743 1.00 0.00 O ATOM 660 CB PRO A 51 0.231 -5.722 8.710 1.00 0.00 C ATOM 661 CG PRO A 51 0.791 -6.911 8.010 1.00 0.00 C ATOM 662 CD PRO A 51 1.654 -7.618 9.020 1.00 0.00 C ATOM 0 HA PRO A 51 0.209 -5.374 10.891 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.720 -5.417 8.273 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.903 -4.867 8.638 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.005 -7.564 7.652 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.374 -6.612 7.139 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.644 -8.698 8.871 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.694 -7.297 8.956 1.00 0.00 H new ATOM 667 N LYS A 52 -2.052 -6.032 11.351 1.00 0.00 N ATOM 668 CA LYS A 52 -3.424 -6.401 11.677 1.00 0.00 C ATOM 669 C LYS A 52 -4.397 -5.299 11.271 1.00 0.00 C ATOM 670 O LYS A 52 -5.167 -5.454 10.323 1.00 0.00 O ATOM 671 CB LYS A 52 -3.554 -6.686 13.175 1.00 0.00 C ATOM 672 CG LYS A 52 -2.327 -7.346 13.779 1.00 0.00 C ATOM 673 CD LYS A 52 -2.261 -7.132 15.282 1.00 0.00 C ATOM 674 CE LYS A 52 -0.877 -7.450 15.828 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.588 -6.692 17.078 1.00 0.00 N ATOM 0 H LYS A 52 -1.679 -5.263 11.908 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.673 -7.303 11.118 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.747 -5.750 13.699 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.419 -7.328 13.340 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.344 -8.414 13.563 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.429 -6.941 13.313 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.517 -6.099 15.515 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.002 -7.763 15.774 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.801 -8.519 16.025 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.126 -7.211 15.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.364 -6.935 17.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.636 -5.671 16.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.290 -6.939 17.804 1.00 0.00 H new ATOM 685 N CYS A 53 -4.354 -4.185 11.993 1.00 0.00 N ATOM 686 CA CYS A 53 -5.231 -3.055 11.708 1.00 0.00 C ATOM 687 C CYS A 53 -5.357 -2.144 12.926 1.00 0.00 C ATOM 688 O CYS A 53 -6.136 -2.414 13.841 1.00 0.00 O ATOM 689 CB CYS A 53 -6.614 -3.550 11.282 1.00 0.00 C ATOM 690 SG CYS A 53 -7.948 -2.335 11.530 1.00 0.00 S ATOM 0 H CYS A 53 -3.721 -4.040 12.780 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.791 -2.482 10.892 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.580 -3.826 10.228 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.852 -4.455 11.841 1.00 0.00 H new ATOM 694 N THR A 54 -4.585 -1.062 12.932 1.00 0.00 N ATOM 695 CA THR A 54 -4.609 -0.111 14.036 1.00 0.00 C ATOM 696 C THR A 54 -6.004 -0.007 14.641 1.00 0.00 C ATOM 697 O THR A 54 -6.162 0.011 15.862 1.00 0.00 O ATOM 698 CB THR A 54 -4.153 1.289 13.582 1.00 0.00 C ATOM 699 OG1 THR A 54 -2.913 1.628 14.211 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.203 2.336 13.923 1.00 0.00 C ATOM 0 H THR A 54 -3.935 -0.822 12.184 1.00 0.00 H new ATOM 0 HA THR A 54 -3.916 -0.484 14.790 1.00 0.00 H new ATOM 0 HB THR A 54 -4.018 1.271 12.501 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.090 2.128 15.035 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.860 3.317 13.593 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.138 2.091 13.420 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.365 2.352 15.001 1.00 0.00 H new ATOM 708 N ALA A 55 -7.015 0.059 13.781 1.00 0.00 N ATOM 709 CA ALA A 55 -8.397 0.158 14.232 1.00 0.00 C ATOM 710 C ALA A 55 -8.716 -0.917 15.266 1.00 0.00 C ATOM 711 O ALA A 55 -8.755 -0.645 16.466 1.00 0.00 O ATOM 712 CB ALA A 55 -9.348 0.052 13.048 1.00 0.00 C ATOM 0 H ALA A 55 -6.902 0.046 12.767 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.529 1.131 14.705 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.377 0.128 13.400 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.145 0.860 12.345 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.204 -0.907 12.551 1.00 0.00 H new ATOM 718 N CYS A 56 -8.944 -2.137 14.793 1.00 0.00 N ATOM 719 CA CYS A 56 -9.261 -3.254 15.675 1.00 0.00 C ATOM 720 C CYS A 56 -8.134 -4.284 15.675 1.00 0.00 C ATOM 721 O CYS A 56 -7.926 -4.988 16.663 1.00 0.00 O ATOM 722 CB CYS A 56 -10.571 -3.915 15.246 1.00 0.00 C ATOM 723 SG CYS A 56 -10.564 -4.536 13.533 1.00 0.00 S ATOM 0 H CYS A 56 -8.915 -2.378 13.802 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.374 -2.864 16.687 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.785 -4.744 15.921 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.382 -3.195 15.357 1.00 0.00 H new ATOM 727 N GLN A 57 -7.412 -4.363 14.563 1.00 0.00 N ATOM 728 CA GLN A 57 -6.308 -5.306 14.434 1.00 0.00 C ATOM 729 C GLN A 57 -6.814 -6.682 14.014 1.00 0.00 C ATOM 730 O GLN A 57 -7.361 -7.427 14.827 1.00 0.00 O ATOM 731 CB GLN A 57 -5.544 -5.411 15.755 1.00 0.00 C ATOM 732 CG GLN A 57 -5.474 -4.102 16.523 1.00 0.00 C ATOM 733 CD GLN A 57 -4.050 -3.683 16.835 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.243 -4.487 17.304 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.734 -2.420 16.575 1.00 0.00 N ATOM 0 H GLN A 57 -7.572 -3.785 13.738 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.634 -4.936 13.661 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.020 -6.165 16.382 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.531 -5.758 15.553 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.960 -3.318 15.942 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.032 -4.201 17.454 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.435 -1.789 16.187 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.791 -2.081 16.764 1.00 0.00 H new ATOM 742 N GLU A 58 -6.627 -7.012 12.740 1.00 0.00 N ATOM 743 CA GLU A 58 -7.067 -8.299 12.213 1.00 0.00 C ATOM 744 C GLU A 58 -6.050 -8.855 11.220 1.00 0.00 C ATOM 745 O GLU A 58 -5.508 -9.942 11.413 1.00 0.00 O ATOM 746 CB GLU A 58 -8.433 -8.160 11.539 1.00 0.00 C ATOM 747 CG GLU A 58 -9.576 -8.742 12.352 1.00 0.00 C ATOM 748 CD GLU A 58 -10.566 -9.513 11.500 1.00 0.00 C ATOM 749 OE1 GLU A 58 -10.120 -10.276 10.619 1.00 0.00 O ATOM 750 OE2 GLU A 58 -11.786 -9.351 11.714 1.00 0.00 O ATOM 0 H GLU A 58 -6.175 -6.407 12.054 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.153 -8.995 13.047 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.631 -7.104 11.354 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.401 -8.654 10.568 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.172 -9.402 13.119 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.097 -7.936 12.868 1.00 0.00 H new ATOM 755 N SER A 59 -5.800 -8.101 10.154 1.00 0.00 N ATOM 756 CA SER A 59 -4.853 -8.519 9.127 1.00 0.00 C ATOM 757 C SER A 59 -4.851 -7.539 7.958 1.00 0.00 C ATOM 758 O SER A 59 -5.899 -7.242 7.381 1.00 0.00 O ATOM 759 CB SER A 59 -5.196 -9.924 8.629 1.00 0.00 C ATOM 760 OG SER A 59 -4.042 -10.745 8.584 1.00 0.00 O ATOM 0 H SER A 59 -6.240 -7.198 9.979 1.00 0.00 H new ATOM 0 HA SER A 59 -3.857 -8.531 9.570 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.941 -10.374 9.285 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.641 -9.863 7.636 1.00 0.00 H new ATOM 0 HG SER A 59 -4.288 -11.638 8.264 1.00 0.00 H new ATOM 765 N ILE A 60 -3.669 -7.041 7.613 1.00 0.00 N ATOM 766 CA ILE A 60 -3.531 -6.095 6.513 1.00 0.00 C ATOM 767 C ILE A 60 -2.539 -6.605 5.472 1.00 0.00 C ATOM 768 O ILE A 60 -1.337 -6.675 5.727 1.00 0.00 O ATOM 769 CB ILE A 60 -3.069 -4.713 7.012 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.497 -4.503 8.467 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.632 -3.613 6.125 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.867 -3.289 9.112 1.00 0.00 C ATOM 0 H ILE A 60 -2.793 -7.277 8.079 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.516 -5.996 6.057 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.981 -4.671 6.963 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.582 -4.404 8.508 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.236 -5.389 9.046 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.296 -2.643 6.491 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.283 -3.756 5.102 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.721 -3.651 6.145 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.215 -3.202 10.141 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.782 -3.394 9.103 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.149 -2.394 8.557 1.00 0.00 H new ATOM 783 N VAL A 61 -3.051 -6.956 4.297 1.00 0.00 N ATOM 784 CA VAL A 61 -2.211 -7.456 3.216 1.00 0.00 C ATOM 785 C VAL A 61 -2.545 -6.767 1.897 1.00 0.00 C ATOM 786 O VAL A 61 -3.701 -6.734 1.476 1.00 0.00 O ATOM 787 CB VAL A 61 -2.368 -8.978 3.041 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.621 -9.454 1.804 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.879 -9.710 4.282 1.00 0.00 C ATOM 0 H VAL A 61 -4.044 -6.903 4.070 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.179 -7.234 3.488 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.426 -9.203 2.907 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.744 -10.532 1.697 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.022 -8.954 0.922 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.562 -9.218 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.997 -10.784 4.141 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.827 -9.480 4.449 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.462 -9.391 5.146 1.00 0.00 H new ATOM 799 N LYS A 62 -1.523 -6.218 1.248 1.00 0.00 N ATOM 800 CA LYS A 62 -1.706 -5.532 -0.025 1.00 0.00 C ATOM 801 C LYS A 62 -2.446 -6.418 -1.021 1.00 0.00 C ATOM 802 O LYS A 62 -3.318 -5.951 -1.754 1.00 0.00 O ATOM 803 CB LYS A 62 -0.351 -5.117 -0.604 1.00 0.00 C ATOM 804 CG LYS A 62 0.663 -6.246 -0.645 1.00 0.00 C ATOM 805 CD LYS A 62 2.066 -5.749 -0.338 1.00 0.00 C ATOM 806 CE LYS A 62 3.023 -6.039 -1.483 1.00 0.00 C ATOM 807 NZ LYS A 62 3.031 -7.483 -1.847 1.00 0.00 N ATOM 0 H LYS A 62 -0.560 -6.235 1.583 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.306 -4.640 0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.498 -4.735 -1.614 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.053 -4.298 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.383 -7.014 0.076 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.649 -6.713 -1.630 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.039 -4.676 -0.148 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.431 -6.225 0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.739 -5.447 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.030 -5.730 -1.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.973 -7.747 -2.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.803 -8.054 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.322 -7.658 -2.588 1.00 0.00 H new ATOM 817 N ASP A 63 -2.095 -7.698 -1.041 1.00 0.00 N ATOM 818 CA ASP A 63 -2.728 -8.652 -1.945 1.00 0.00 C ATOM 819 C ASP A 63 -4.204 -8.825 -1.605 1.00 0.00 C ATOM 820 O ASP A 63 -5.032 -9.060 -2.485 1.00 0.00 O ATOM 821 CB ASP A 63 -2.014 -10.003 -1.877 1.00 0.00 C ATOM 822 CG ASP A 63 -0.521 -9.881 -2.112 1.00 0.00 C ATOM 823 OD1 ASP A 63 0.218 -9.658 -1.130 1.00 0.00 O ATOM 824 OD2 ASP A 63 -0.091 -10.009 -3.277 1.00 0.00 O ATOM 0 H ASP A 63 -1.375 -8.100 -0.441 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.651 -8.260 -2.959 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.190 -10.455 -0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.442 -10.675 -2.621 1.00 0.00 H new ATOM 828 N LYS A 64 -4.528 -8.710 -0.321 1.00 0.00 N ATOM 829 CA LYS A 64 -5.905 -8.853 0.137 1.00 0.00 C ATOM 830 C LYS A 64 -6.568 -7.489 0.305 1.00 0.00 C ATOM 831 O LYS A 64 -7.729 -7.397 0.702 1.00 0.00 O ATOM 832 CB LYS A 64 -5.945 -9.617 1.462 1.00 0.00 C ATOM 833 CG LYS A 64 -5.073 -10.861 1.474 1.00 0.00 C ATOM 834 CD LYS A 64 -5.906 -12.129 1.391 1.00 0.00 C ATOM 835 CE LYS A 64 -5.191 -13.309 2.030 1.00 0.00 C ATOM 836 NZ LYS A 64 -5.878 -14.597 1.741 1.00 0.00 N ATOM 0 H LYS A 64 -3.855 -8.518 0.421 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.456 -9.414 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.626 -8.952 2.265 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.975 -9.903 1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.377 -10.826 0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.474 -10.877 2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.863 -11.970 1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.123 -12.356 0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.166 -13.354 1.663 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.137 -13.160 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.359 -15.376 2.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.848 -14.564 2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.907 -14.752 0.713 1.00 0.00 H new ATOM 846 N VAL A 65 -5.822 -6.432 -0.002 1.00 0.00 N ATOM 847 CA VAL A 65 -6.338 -5.073 0.112 1.00 0.00 C ATOM 848 C VAL A 65 -7.020 -4.634 -1.179 1.00 0.00 C ATOM 849 O VAL A 65 -6.557 -4.948 -2.276 1.00 0.00 O ATOM 850 CB VAL A 65 -5.217 -4.074 0.453 1.00 0.00 C ATOM 851 CG1 VAL A 65 -5.155 -2.966 -0.586 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.423 -3.498 1.847 1.00 0.00 C ATOM 0 H VAL A 65 -4.858 -6.491 -0.331 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.068 -5.078 0.921 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.265 -4.605 0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.357 -2.270 -0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.957 -3.398 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.107 -2.435 -0.609 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.622 -2.794 2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.382 -2.982 1.889 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.413 -4.305 2.579 1.00 0.00 H new ATOM 862 N PHE A 66 -8.123 -3.906 -1.040 1.00 0.00 N ATOM 863 CA PHE A 66 -8.869 -3.423 -2.196 1.00 0.00 C ATOM 864 C PHE A 66 -9.780 -2.261 -1.809 1.00 0.00 C ATOM 865 O PHE A 66 -9.853 -1.920 -0.629 1.00 0.00 O ATOM 866 CB PHE A 66 -9.700 -4.556 -2.803 1.00 0.00 C ATOM 867 CG PHE A 66 -8.870 -5.669 -3.375 1.00 0.00 C ATOM 868 CD1 PHE A 66 -8.019 -5.437 -4.445 1.00 0.00 C ATOM 869 CD2 PHE A 66 -8.938 -6.946 -2.843 1.00 0.00 C ATOM 870 CE1 PHE A 66 -7.254 -6.458 -4.974 1.00 0.00 C ATOM 871 CE2 PHE A 66 -8.175 -7.972 -3.368 1.00 0.00 C ATOM 872 CZ PHE A 66 -7.331 -7.728 -4.434 1.00 0.00 C ATOM 0 H PHE A 66 -8.520 -3.638 -0.139 1.00 0.00 H new ATOM 0 HA PHE A 66 -8.152 -3.069 -2.937 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -10.360 -4.963 -2.036 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -10.337 -4.148 -3.588 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -7.954 -4.446 -4.870 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -9.595 -7.142 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -6.596 -6.264 -5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -8.239 -8.964 -2.945 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.733 -8.528 -4.845 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.171 7.500 7.500 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.068 -3.250 11.835 1.00 0.00 ZN